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 1a99_1_C DATA FIRST_RESID 29 DATA SEQUENCE QKTLHIYNWS DYIAPDTVAN FEKETGIKVV YDVFDSNEVL EGKLMAGSTG DATA SEQUENCE FDLVVPSASF LERQLTAGVF QPLDKSKLPE WKNLDPELLK LVAKHDPDNK DATA SEQUENCE FAMPYMWATT GIGYNVDKVK AVLGENAPVD SWDLILKPEN LEKLKScGVS DATA SEQUENCE FLDAPEEVFA TVLNYLGKDP NSTKADDYTG PATDLLLKLR PNIRYFHSSQ DATA SEQUENCE YINDLANGDI cVAIGWAGDV WQASNRAKEA KNGVNVSFSI PKEGAMAFFD DATA SEQUENCE VFAMPADAKN KDEAYQFLNY LLRPDVVAHI SDHVFYANAN KAATPLVSAE DATA SEQUENCE VRENPGIYPP ADVRAKLFTL KVQDPKIDRV RTRAWTKVKS 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 176.015 176.000 0.026 0.000 1.003 29 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 29 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 30 K N 1.322 121.738 120.400 0.026 0.000 2.174 30 K HA 0.675 4.995 4.320 -0.000 0.000 0.275 30 K C 0.273 176.888 176.600 0.024 0.000 1.015 30 K CA -0.253 56.054 56.287 0.034 0.000 0.933 30 K CB 1.062 33.589 32.500 0.045 0.000 1.025 30 K HN 0.637 nan 8.250 nan 0.000 0.463 31 T N -0.565 113.993 114.554 0.007 0.000 2.901 31 T HA 0.616 4.966 4.350 -0.000 0.000 0.293 31 T C -0.957 173.676 174.700 -0.110 0.000 1.084 31 T CA -1.045 61.013 62.100 -0.070 0.000 1.008 31 T CB 1.136 69.923 68.868 -0.135 0.000 1.170 31 T HN 0.431 nan 8.240 nan 0.000 0.509 32 L N 1.296 122.383 121.223 -0.225 0.000 2.493 32 L HA 0.500 4.840 4.340 -0.000 0.000 0.265 32 L C -1.670 175.005 176.870 -0.325 0.000 0.954 32 L CA -0.777 53.952 54.840 -0.184 0.000 0.844 32 L CB 2.125 44.133 42.059 -0.084 0.000 1.302 32 L HN 0.962 nan 8.230 nan 0.000 0.405 33 H N 4.732 123.841 119.070 0.064 0.000 2.511 33 H HA 0.580 5.136 4.556 -0.000 0.000 0.328 33 H C -0.698 174.691 175.328 0.101 0.000 1.044 33 H CA -0.242 55.883 56.048 0.128 0.000 1.212 33 H CB 1.765 31.652 29.762 0.208 0.000 1.428 33 H HN 0.390 nan 8.280 nan 0.000 0.483 34 I N 2.724 123.347 120.570 0.088 0.000 2.509 34 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 34 I C -1.206 174.742 176.117 -0.280 0.000 1.020 34 I CA -0.970 60.273 61.300 -0.095 0.000 1.088 34 I CB 1.711 39.617 38.000 -0.157 0.000 1.267 34 I HN 0.503 nan 8.210 nan 0.000 0.430 35 Y N 6.425 126.348 120.300 -0.629 0.000 2.338 35 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 35 Y C -0.757 174.870 175.900 -0.455 0.000 0.965 35 Y CA -0.941 56.694 58.100 -0.773 0.000 1.208 35 Y CB 1.216 38.825 38.460 -1.418 0.000 1.132 35 Y HN 0.589 nan 8.280 nan 0.000 0.469 36 N N 3.131 121.405 118.700 -0.710 0.000 2.455 36 N HA 0.317 5.057 4.740 -0.000 0.000 0.278 36 N C -1.293 173.528 175.510 -1.149 0.000 1.291 36 N CA -0.719 51.901 53.050 -0.716 0.000 0.780 36 N CB 1.344 39.602 38.487 -0.381 0.000 1.520 36 N HN 0.441 nan 8.380 nan 0.000 0.486 37 W N 1.448 122.036 121.300 -1.187 0.000 2.148 37 W HA 0.097 4.757 4.660 -0.000 0.000 0.347 37 W C 1.115 177.335 176.519 -0.499 0.000 1.288 37 W CA -0.223 56.438 57.345 -1.139 0.000 1.252 37 W CB 0.200 29.055 29.460 -1.009 0.000 1.156 37 W HN 0.313 nan 8.180 nan 0.000 0.580 38 S N 1.296 116.920 115.700 -0.127 0.000 2.593 38 S HA 0.100 4.570 4.470 -0.000 0.000 0.269 38 S C 0.032 174.709 174.600 0.128 0.000 1.334 38 S CA -0.434 57.790 58.200 0.039 0.000 1.015 38 S CB 0.720 63.953 63.200 0.055 0.000 0.912 38 S HN 0.606 nan 8.310 nan 0.000 0.541 39 D N -0.028 120.481 120.400 0.182 0.000 2.686 39 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 39 D C -0.806 175.694 176.300 0.333 0.000 1.160 39 D CA 0.969 55.099 54.000 0.217 0.000 0.645 39 D CB -1.201 39.702 40.800 0.172 0.000 1.039 39 D HN 0.665 nan 8.370 nan 0.000 0.423 40 Y N -0.255 120.136 120.300 0.152 0.000 2.742 40 Y HA 0.524 5.074 4.550 -0.000 0.000 0.248 40 Y C -0.055 176.001 175.900 0.259 0.000 1.132 40 Y CA -0.576 57.609 58.100 0.141 0.000 1.142 40 Y CB 0.508 39.026 38.460 0.098 0.000 1.222 40 Y HN 0.246 nan 8.280 nan 0.000 0.575 41 I N -0.259 120.481 120.570 0.283 0.000 3.021 41 I HA 0.620 4.790 4.170 -0.000 0.000 0.305 41 I C -1.108 175.053 176.117 0.074 0.000 1.434 41 I CA -1.096 60.319 61.300 0.191 0.000 0.969 41 I CB 1.804 39.925 38.000 0.201 0.000 1.328 41 I HN -0.035 nan 8.210 nan 0.000 0.486 42 A N 5.057 127.872 122.820 -0.009 0.000 2.354 42 A HA 0.534 4.854 4.320 -0.000 0.000 0.269 42 A C -2.108 175.409 177.584 -0.111 0.000 1.109 42 A CA -1.166 50.785 52.037 -0.144 0.000 0.800 42 A CB 0.033 18.795 19.000 -0.397 0.000 1.045 42 A HN 0.565 nan 8.150 nan 0.000 0.489 43 P HA -0.153 nan 4.420 nan 0.000 0.222 43 P C 0.103 177.375 177.300 -0.046 0.000 1.142 43 P CA 1.793 64.842 63.100 -0.084 0.000 0.788 43 P CB 0.134 31.782 31.700 -0.087 0.000 0.767 44 D N -4.386 116.009 120.400 -0.008 0.000 2.474 44 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 44 D C 1.287 177.662 176.300 0.125 0.000 1.120 44 D CA 0.316 54.354 54.000 0.064 0.000 0.836 44 D CB -1.359 39.501 40.800 0.099 0.000 1.019 44 D HN -0.065 nan 8.370 nan 0.000 0.507 45 T N 0.566 115.206 114.554 0.144 0.000 2.685 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 45 T C 1.999 176.837 174.700 0.230 0.000 1.034 45 T CA 1.736 63.981 62.100 0.241 0.000 1.149 45 T CB -0.308 68.687 68.868 0.211 0.000 0.860 45 T HN 0.078 nan 8.240 nan 0.000 0.449 46 V N 1.231 121.212 119.914 0.111 0.000 2.379 46 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 46 V C 2.840 179.013 176.094 0.133 0.000 1.044 46 V CA 1.394 63.760 62.300 0.111 0.000 1.036 46 V CB -1.140 30.645 31.823 -0.063 0.000 0.664 46 V HN 0.533 nan 8.190 nan 0.000 0.453 47 A N 0.664 123.534 122.820 0.084 0.000 1.908 47 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 47 A C 2.069 179.701 177.584 0.080 0.000 1.181 47 A CA 2.167 54.247 52.037 0.072 0.000 0.627 47 A CB -0.692 18.338 19.000 0.051 0.000 0.818 47 A HN 0.587 nan 8.150 nan 0.000 0.445 48 N N -0.816 117.951 118.700 0.113 0.000 2.043 48 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 48 N C 1.466 177.002 175.510 0.043 0.000 1.037 48 N CA 1.658 54.779 53.050 0.119 0.000 0.851 48 N CB -0.750 37.875 38.487 0.230 0.000 1.027 48 N HN 0.546 nan 8.380 nan 0.000 0.422 49 F N 2.093 121.921 119.950 -0.204 0.000 2.161 49 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 49 F C 2.142 177.825 175.800 -0.196 0.000 1.089 49 F CA 1.451 59.148 58.000 -0.505 0.000 1.282 49 F CB -0.055 38.617 39.000 -0.546 0.000 1.010 49 F HN 0.088 nan 8.300 nan 0.000 0.485 50 E N -0.039 120.187 120.200 0.044 0.000 2.047 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 50 E C 2.145 178.689 176.600 -0.094 0.000 0.987 50 E CA 1.082 57.479 56.400 -0.005 0.000 0.799 50 E CB -0.062 29.682 29.700 0.074 0.000 0.752 50 E HN 0.223 nan 8.360 nan 0.000 0.449 51 K N 0.928 121.292 120.400 -0.060 0.000 2.032 51 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 51 K C 1.981 178.525 176.600 -0.094 0.000 1.048 51 K CA 1.169 57.424 56.287 -0.053 0.000 0.927 51 K CB -0.392 32.097 32.500 -0.018 0.000 0.712 51 K HN 0.218 nan 8.250 nan 0.000 0.441 52 E N 0.302 120.418 120.200 -0.139 0.000 2.150 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 52 E C 1.206 177.671 176.600 -0.225 0.000 0.985 52 E CA 1.584 57.892 56.400 -0.153 0.000 0.814 52 E CB 0.257 29.885 29.700 -0.120 0.000 0.752 52 E HN 0.452 nan 8.360 nan 0.000 0.466 53 T N -4.670 109.663 114.554 -0.369 0.000 2.971 53 T HA 0.297 4.647 4.350 -0.000 0.000 0.252 53 T C 1.476 176.059 174.700 -0.194 0.000 1.022 53 T CA 0.478 62.370 62.100 -0.347 0.000 0.980 53 T CB 0.812 69.291 68.868 -0.648 0.000 1.044 53 T HN 0.251 nan 8.240 nan 0.000 0.501 54 G N 1.774 110.481 108.800 -0.154 0.000 2.184 54 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 54 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 54 G C 0.050 174.926 174.900 -0.039 0.000 0.975 54 G CA 0.226 45.283 45.100 -0.072 0.000 0.642 54 G HN 0.670 nan 8.290 nan 0.000 0.536 55 I N 1.006 121.549 120.570 -0.045 0.000 2.441 55 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 55 I C 0.835 177.003 176.117 0.085 0.000 1.049 55 I CA -0.434 60.897 61.300 0.051 0.000 1.381 55 I CB 1.167 39.270 38.000 0.172 0.000 1.409 55 I HN -0.091 nan 8.210 nan 0.000 0.523 56 K N 6.369 126.802 120.400 0.055 0.000 2.276 56 K HA 0.362 4.682 4.320 -0.000 0.000 0.285 56 K C -1.179 175.435 176.600 0.022 0.000 1.062 56 K CA -0.332 55.980 56.287 0.041 0.000 0.918 56 K CB 1.160 33.671 32.500 0.019 0.000 1.055 56 K HN 0.352 nan 8.250 nan 0.000 0.477 57 V N 4.926 124.864 119.914 0.040 0.000 2.398 57 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 57 V C -0.329 175.778 176.094 0.022 0.000 1.026 57 V CA -0.883 61.416 62.300 -0.001 0.000 0.868 57 V CB 1.836 33.661 31.823 0.004 0.000 0.982 57 V HN 0.452 nan 8.190 nan 0.000 0.443 58 V N 5.854 125.767 119.914 -0.002 0.000 2.328 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 58 V C -0.859 175.347 176.094 0.187 0.000 1.021 58 V CA -0.684 61.684 62.300 0.114 0.000 0.838 58 V CB 1.020 32.950 31.823 0.180 0.000 0.999 58 V HN 0.766 nan 8.190 nan 0.000 0.447 59 Y N 3.927 124.263 120.300 0.060 0.000 2.334 59 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 59 Y C -0.179 175.782 175.900 0.103 0.000 0.960 59 Y CA -0.547 57.581 58.100 0.048 0.000 1.164 59 Y CB 1.125 39.590 38.460 0.008 0.000 1.155 59 Y HN 0.637 nan 8.280 nan 0.000 0.478 60 D N 5.053 125.364 120.400 -0.147 0.000 2.342 60 D HA 0.502 5.142 4.640 -0.000 0.000 0.243 60 D C -0.931 175.257 176.300 -0.187 0.000 1.019 60 D CA -0.237 53.776 54.000 0.023 0.000 0.864 60 D CB 2.542 43.515 40.800 0.289 0.000 1.315 60 D HN 0.421 nan 8.370 nan 0.000 0.468 61 V N -1.158 118.708 119.914 -0.080 0.000 2.960 61 V HA 0.906 5.025 4.120 -0.000 0.000 0.315 61 V C -0.758 175.212 176.094 -0.205 0.000 1.087 61 V CA -0.826 61.304 62.300 -0.284 0.000 0.982 61 V CB 1.604 33.342 31.823 -0.141 0.000 1.039 61 V HN 0.537 nan 8.190 nan 0.000 0.437 62 F N 0.283 119.917 119.950 -0.526 0.000 2.692 62 F HA 0.917 5.444 4.527 -0.000 0.000 0.320 62 F C -0.339 175.238 175.800 -0.372 0.000 1.123 62 F CA -0.652 57.056 58.000 -0.486 0.000 0.961 62 F CB 1.802 40.301 39.000 -0.835 0.000 1.383 62 F HN 0.564 nan 8.300 nan 0.000 0.483 63 D N -0.363 120.049 120.400 0.021 0.000 2.636 63 D HA 0.245 4.885 4.640 -0.000 0.000 0.270 63 D C -0.716 175.716 176.300 0.219 0.000 1.430 63 D CA 0.046 54.137 54.000 0.152 0.000 0.796 63 D CB 0.299 41.253 40.800 0.256 0.000 1.117 63 D HN 0.613 nan 8.370 nan 0.000 0.480 64 S N -0.438 115.247 115.700 -0.025 0.000 2.572 64 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 64 S C 0.219 174.576 174.600 -0.405 0.000 1.150 64 S CA -0.561 57.597 58.200 -0.070 0.000 0.944 64 S CB 1.364 64.558 63.200 -0.010 0.000 1.071 64 S HN -0.059 nan 8.310 nan 0.000 0.479 65 N N 2.660 121.122 118.700 -0.396 0.000 2.244 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 65 N C 1.141 176.363 175.510 -0.481 0.000 1.016 65 N CA 1.327 53.949 53.050 -0.715 0.000 0.866 65 N CB -0.059 37.529 38.487 -1.497 0.000 0.980 65 N HN 0.718 nan 8.380 nan 0.000 0.430 66 E N 0.087 120.165 120.200 -0.203 0.000 2.072 66 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 66 E C 2.073 178.623 176.600 -0.083 0.000 0.985 66 E CA 0.494 56.894 56.400 0.000 0.000 0.801 66 E CB -0.113 29.632 29.700 0.075 0.000 0.750 66 E HN 0.032 nan 8.360 nan 0.000 0.452 67 V N 1.146 120.967 119.914 -0.155 0.000 2.343 67 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 67 V C 2.246 178.205 176.094 -0.226 0.000 1.051 67 V CA 1.426 63.636 62.300 -0.149 0.000 1.036 67 V CB -0.436 31.310 31.823 -0.129 0.000 0.654 67 V HN 0.344 nan 8.190 nan 0.000 0.451 68 L N 0.042 120.978 121.223 -0.480 0.000 1.994 68 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 68 L C 2.605 179.344 176.870 -0.218 0.000 1.071 68 L CA 2.492 57.025 54.840 -0.513 0.000 0.745 68 L CB -0.432 41.010 42.059 -1.029 0.000 0.892 68 L HN 0.480 nan 8.230 nan 0.000 0.431 69 E N -0.555 119.559 120.200 -0.143 0.000 2.097 69 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 69 E C 1.983 178.558 176.600 -0.041 0.000 1.000 69 E CA 1.392 57.782 56.400 -0.016 0.000 0.804 69 E CB -0.263 29.510 29.700 0.122 0.000 0.740 69 E HN 0.617 nan 8.360 nan 0.000 0.454 70 G N 1.225 109.996 108.800 -0.047 0.000 2.491 70 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 70 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 70 G C 1.443 176.308 174.900 -0.058 0.000 1.180 70 G CA 1.219 46.293 45.100 -0.044 0.000 0.774 70 G HN 0.236 nan 8.290 nan 0.000 0.562 71 K N 0.050 120.412 120.400 -0.063 0.000 2.211 71 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 71 K C 2.504 179.059 176.600 -0.075 0.000 1.050 71 K CA 0.507 56.753 56.287 -0.067 0.000 0.945 71 K CB -0.212 32.257 32.500 -0.052 0.000 0.732 71 K HN 0.298 nan 8.250 nan 0.000 0.451 72 L N 0.315 121.493 121.223 -0.076 0.000 2.072 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 72 L C 2.507 179.299 176.870 -0.131 0.000 1.079 72 L CA 0.691 55.464 54.840 -0.112 0.000 0.752 72 L CB -0.291 41.681 42.059 -0.144 0.000 0.906 72 L HN 0.166 nan 8.230 nan 0.000 0.436 73 M N -0.330 119.207 119.600 -0.106 0.000 2.159 73 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 73 M C 2.524 178.772 176.300 -0.087 0.000 1.063 73 M CA 1.792 57.034 55.300 -0.097 0.000 1.110 73 M CB -1.364 31.193 32.600 -0.072 0.000 1.374 73 M HN 0.261 nan 8.290 nan 0.000 0.411 74 A N -0.176 122.596 122.820 -0.080 0.000 2.070 74 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 74 A C 1.350 178.882 177.584 -0.087 0.000 1.159 74 A CA 1.269 53.260 52.037 -0.077 0.000 0.656 74 A CB -1.043 17.911 19.000 -0.076 0.000 0.800 74 A HN 0.636 nan 8.150 nan 0.000 0.453 75 G N -2.359 106.381 108.800 -0.099 0.000 2.781 75 G HA2 0.120 4.080 3.960 -0.000 0.000 0.683 75 G HA3 0.120 4.080 3.960 -0.000 0.000 0.683 75 G C 0.258 175.089 174.900 -0.115 0.000 1.390 75 G CA -0.069 44.970 45.100 -0.102 0.000 0.850 75 G HN 1.460 nan 8.290 nan 0.000 0.557 76 S N -0.793 114.839 115.700 -0.114 0.000 3.447 76 S HA -0.242 4.228 4.470 -0.000 0.000 0.371 76 S C 1.981 176.453 174.600 -0.212 0.000 0.951 76 S CA 2.087 60.204 58.200 -0.139 0.000 1.269 76 S CB -1.372 61.752 63.200 -0.126 0.000 0.919 76 S HN 2.417 nan 8.310 nan 0.000 0.516 77 T N -1.535 112.881 114.554 -0.229 0.000 2.867 77 T HA 0.224 4.574 4.350 -0.000 0.000 0.268 77 T C 1.850 176.084 174.700 -0.777 0.000 1.057 77 T CA 1.213 63.070 62.100 -0.406 0.000 1.136 77 T CB -0.460 68.311 68.868 -0.162 0.000 0.874 77 T HN 1.917 nan 8.240 nan 0.000 0.466 78 G N 0.859 109.345 108.800 -0.523 0.000 2.136 78 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.242 78 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.242 78 G C -0.218 174.340 174.900 -0.569 0.000 0.989 78 G CA -0.076 44.681 45.100 -0.571 0.000 0.682 78 G HN 0.535 nan 8.290 nan 0.000 0.522 79 F N 0.411 120.291 119.950 -0.118 0.000 2.480 79 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 79 F C 0.976 176.811 175.800 0.059 0.000 1.091 79 F CA -1.581 56.409 58.000 -0.017 0.000 0.972 79 F CB 1.410 40.388 39.000 -0.036 0.000 1.150 79 F HN -0.077 nan 8.300 nan 0.000 0.467 80 D N 1.578 122.171 120.400 0.322 0.000 2.301 80 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 80 D C 0.102 176.513 176.300 0.184 0.000 0.979 80 D CA 1.094 55.221 54.000 0.212 0.000 0.874 80 D CB 0.841 41.745 40.800 0.173 0.000 0.968 80 D HN 0.222 nan 8.370 nan 0.000 0.510 81 L N 0.799 122.127 121.223 0.175 0.000 2.455 81 L HA 0.369 4.709 4.340 -0.000 0.000 0.264 81 L C -0.793 176.090 176.870 0.021 0.000 0.968 81 L CA -0.927 53.997 54.840 0.141 0.000 0.827 81 L CB 2.930 45.122 42.059 0.222 0.000 1.317 81 L HN -0.243 nan 8.230 nan 0.000 0.407 82 V N 0.396 120.295 119.914 -0.024 0.000 3.040 82 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 82 V C -0.761 175.178 176.094 -0.260 0.000 1.115 82 V CA -0.685 61.555 62.300 -0.100 0.000 0.998 82 V CB 2.271 34.148 31.823 0.091 0.000 1.042 82 V HN 0.360 nan 8.190 nan 0.000 0.433 83 V N 3.226 123.013 119.914 -0.212 0.000 2.320 83 V HA 0.413 4.533 4.120 -0.000 0.000 0.257 83 V C -2.275 173.952 176.094 0.221 0.000 0.996 83 V CA -1.088 61.114 62.300 -0.163 0.000 0.928 83 V CB 0.641 32.272 31.823 -0.320 0.000 1.169 83 V HN 0.880 nan 8.190 nan 0.000 0.475 84 P HA 0.322 nan 4.420 nan 0.000 0.278 84 P C 0.061 177.555 177.300 0.323 0.000 1.258 84 P CA -0.096 63.141 63.100 0.228 0.000 0.811 84 P CB 1.352 33.172 31.700 0.201 0.000 1.063 85 S N 0.225 116.116 115.700 0.318 0.000 2.585 85 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 85 S C 1.734 176.557 174.600 0.372 0.000 1.339 85 S CA 0.000 58.399 58.200 0.331 0.000 1.028 85 S CB 0.523 63.876 63.200 0.255 0.000 0.906 85 S HN 0.554 nan 8.310 nan 0.000 0.528 86 A N 2.238 125.312 122.820 0.423 0.000 1.978 86 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 86 A C 2.309 180.010 177.584 0.195 0.000 1.170 86 A CA 1.975 54.264 52.037 0.420 0.000 0.636 86 A CB -1.087 18.274 19.000 0.601 0.000 0.810 86 A HN 0.883 nan 8.150 nan 0.000 0.448 87 S N -1.166 114.576 115.700 0.071 0.000 2.383 87 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 87 S C 1.656 176.181 174.600 -0.126 0.000 1.026 87 S CA 1.346 59.305 58.200 -0.402 0.000 0.981 87 S CB -0.709 62.456 63.200 -0.058 0.000 0.818 87 S HN 0.356 nan 8.310 nan 0.000 0.472 88 F N 1.557 121.497 119.950 -0.016 0.000 2.367 88 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 88 F C 2.279 178.114 175.800 0.059 0.000 1.094 88 F CA 0.202 58.217 58.000 0.025 0.000 1.409 88 F CB -0.390 38.648 39.000 0.065 0.000 1.064 88 F HN 0.203 nan 8.300 nan 0.000 0.528 89 L N 0.691 122.082 121.223 0.280 0.000 2.046 89 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 89 L C 2.215 179.196 176.870 0.185 0.000 1.077 89 L CA 2.075 57.079 54.840 0.273 0.000 0.747 89 L CB -0.920 41.270 42.059 0.218 0.000 0.896 89 L HN 0.292 nan 8.230 nan 0.000 0.432 90 E N -0.033 120.222 120.200 0.091 0.000 2.085 90 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 90 E C 2.356 178.966 176.600 0.017 0.000 0.994 90 E CA 1.529 57.964 56.400 0.058 0.000 0.801 90 E CB -0.130 29.572 29.700 0.003 0.000 0.743 90 E HN 0.429 nan 8.360 nan 0.000 0.453 91 R N 0.059 120.546 120.500 -0.022 0.000 2.066 91 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 91 R C 2.371 178.652 176.300 -0.032 0.000 1.131 91 R CA 1.869 57.938 56.100 -0.050 0.000 0.955 91 R CB -0.059 30.174 30.300 -0.112 0.000 0.851 91 R HN 0.278 nan 8.270 nan 0.000 0.432 92 Q N 0.265 120.072 119.800 0.012 0.000 2.224 92 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 92 Q C 2.186 178.121 176.000 -0.108 0.000 0.970 92 Q CA 1.014 56.788 55.803 -0.048 0.000 0.865 92 Q CB -0.003 28.738 28.738 0.004 0.000 0.922 92 Q HN 0.391 nan 8.270 nan 0.000 0.445 93 L N 0.283 121.487 121.223 -0.032 0.000 2.056 93 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 93 L C 2.226 179.010 176.870 -0.143 0.000 1.078 93 L CA 1.368 56.124 54.840 -0.140 0.000 0.749 93 L CB -0.687 41.287 42.059 -0.141 0.000 0.901 93 L HN 0.332 nan 8.230 nan 0.000 0.433 94 T N -0.027 114.479 114.554 -0.080 0.000 2.699 94 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 94 T C 1.736 176.392 174.700 -0.072 0.000 1.036 94 T CA 1.368 63.432 62.100 -0.059 0.000 1.147 94 T CB -0.332 68.509 68.868 -0.045 0.000 0.862 94 T HN 0.444 nan 8.240 nan 0.000 0.446 95 A N 0.634 123.397 122.820 -0.095 0.000 2.235 95 A HA 0.484 4.804 4.320 -0.000 0.000 0.208 95 A C 1.920 179.433 177.584 -0.118 0.000 1.172 95 A CA 0.729 52.705 52.037 -0.101 0.000 0.786 95 A CB -1.080 17.852 19.000 -0.115 0.000 0.804 95 A HN 0.890 nan 8.150 nan 0.000 0.479 96 G N -1.251 107.468 108.800 -0.134 0.000 2.221 96 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 96 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 96 G C 0.755 175.555 174.900 -0.166 0.000 1.041 96 G CA 0.435 45.462 45.100 -0.122 0.000 0.807 96 G HN 0.698 nan 8.290 nan 0.000 0.502 97 V N -1.379 118.348 119.914 -0.313 0.000 2.548 97 V HA 0.182 4.302 4.120 -0.000 0.000 0.249 97 V C 1.311 177.118 176.094 -0.478 0.000 1.055 97 V CA 1.463 63.476 62.300 -0.479 0.000 1.065 97 V CB -0.502 30.834 31.823 -0.812 0.000 0.681 97 V HN 0.349 nan 8.190 nan 0.000 0.462 98 F N 0.403 120.327 119.950 -0.043 0.000 2.470 98 F HA 0.575 5.102 4.527 -0.000 0.000 0.329 98 F C 0.424 176.354 175.800 0.217 0.000 1.072 98 F CA -1.564 56.475 58.000 0.065 0.000 0.989 98 F CB 1.054 40.094 39.000 0.067 0.000 1.193 98 F HN 0.043 nan 8.300 nan 0.000 0.481 99 Q N 1.545 121.654 119.800 0.516 0.000 2.226 99 Q HA 0.615 4.955 4.340 -0.000 0.000 0.256 99 Q C -2.939 173.343 176.000 0.470 0.000 0.962 99 Q CA -2.209 53.860 55.803 0.443 0.000 0.887 99 Q CB 1.384 30.281 28.738 0.264 0.000 1.282 99 Q HN 0.223 nan 8.270 nan 0.000 0.449 100 P HA 0.080 nan 4.420 nan 0.000 0.271 100 P C -0.819 176.442 177.300 -0.065 0.000 1.218 100 P CA -0.145 62.769 63.100 -0.310 0.000 0.780 100 P CB 0.512 31.933 31.700 -0.465 0.000 0.901 101 L N 2.470 123.633 121.223 -0.100 0.000 2.319 101 L HA 0.191 4.531 4.340 -0.000 0.000 0.280 101 L C 0.797 177.669 176.870 0.003 0.000 1.099 101 L CA -0.347 54.515 54.840 0.037 0.000 0.828 101 L CB 0.202 42.265 42.059 0.006 0.000 1.150 101 L HN 0.334 nan 8.230 nan 0.000 0.442 102 D N 3.334 123.827 120.400 0.156 0.000 2.374 102 D HA 0.040 4.680 4.640 -0.000 0.000 0.240 102 D C 0.876 177.130 176.300 -0.076 0.000 1.229 102 D CA 0.069 54.054 54.000 -0.025 0.000 0.895 102 D CB 0.875 41.622 40.800 -0.087 0.000 1.046 102 D HN 0.343 nan 8.370 nan 0.000 0.498 103 K N 1.177 121.459 120.400 -0.196 0.000 2.362 103 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 103 K C 1.830 178.335 176.600 -0.159 0.000 1.046 103 K CA 0.846 56.966 56.287 -0.280 0.000 0.952 103 K CB 0.144 32.313 32.500 -0.552 0.000 0.753 103 K HN 0.428 nan 8.250 nan 0.000 0.466 104 S N 0.709 116.326 115.700 -0.137 0.000 2.507 104 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 104 S C 1.347 175.891 174.600 -0.094 0.000 0.988 104 S CA 0.792 58.933 58.200 -0.099 0.000 0.944 104 S CB 0.007 63.149 63.200 -0.096 0.000 0.762 104 S HN 0.196 nan 8.310 nan 0.000 0.526 105 K N 0.471 120.788 120.400 -0.138 0.000 2.387 105 K HA 0.356 4.676 4.320 -0.000 0.000 0.198 105 K C -0.438 176.162 176.600 0.001 0.000 1.022 105 K CA 0.071 56.256 56.287 -0.170 0.000 1.128 105 K CB 0.206 32.381 32.500 -0.541 0.000 0.853 105 K HN 0.384 nan 8.250 nan 0.000 0.523 106 L N 1.231 122.495 121.223 0.068 0.000 2.495 106 L HA 0.246 4.586 4.340 -0.000 0.000 0.248 106 L C -2.127 174.843 176.870 0.166 0.000 1.229 106 L CA -1.652 53.297 54.840 0.181 0.000 0.942 106 L CB 1.218 43.461 42.059 0.306 0.000 1.242 106 L HN -0.158 nan 8.230 nan 0.000 0.484 107 P HA -0.193 nan 4.420 nan 0.000 0.216 107 P C 0.707 178.081 177.300 0.123 0.000 1.153 107 P CA 1.333 64.489 63.100 0.093 0.000 0.858 107 P CB 0.300 32.036 31.700 0.060 0.000 0.789 108 E N -1.576 118.697 120.200 0.123 0.000 2.365 108 E HA -0.073 4.276 4.350 -0.000 0.000 0.188 108 E C 1.187 177.865 176.600 0.130 0.000 1.102 108 E CA -0.329 56.129 56.400 0.098 0.000 0.927 108 E CB -0.620 29.106 29.700 0.044 0.000 1.073 108 E HN 0.430 nan 8.360 nan 0.000 0.467 109 W N 1.827 123.137 121.300 0.015 0.000 2.342 109 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 109 W C 0.762 177.287 176.519 0.011 0.000 1.213 109 W CA 1.292 58.648 57.345 0.019 0.000 1.251 109 W CB 0.186 29.660 29.460 0.023 0.000 1.136 109 W HN -0.015 nan 8.180 nan 0.000 0.526 110 K N 0.635 121.122 120.400 0.145 0.000 2.519 110 K HA -0.146 4.174 4.320 -0.000 0.000 0.196 110 K C 1.225 177.798 176.600 -0.046 0.000 1.041 110 K CA 1.017 57.333 56.287 0.048 0.000 0.954 110 K CB -0.446 32.099 32.500 0.076 0.000 0.774 110 K HN 0.045 nan 8.250 nan 0.000 0.480 111 N N 0.326 118.980 118.700 -0.078 0.000 2.409 111 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 111 N C -0.046 175.382 175.510 -0.136 0.000 1.032 111 N CA 0.442 53.438 53.050 -0.089 0.000 0.898 111 N CB -0.043 38.397 38.487 -0.078 0.000 0.971 111 N HN 0.162 nan 8.380 nan 0.000 0.441 112 L N 1.406 122.482 121.223 -0.245 0.000 2.455 112 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 112 L C 0.732 177.491 176.870 -0.186 0.000 1.174 112 L CA -0.367 54.304 54.840 -0.281 0.000 0.869 112 L CB 0.228 41.959 42.059 -0.547 0.000 1.130 112 L HN 0.024 nan 8.230 nan 0.000 0.474 113 D N 5.854 126.180 120.400 -0.123 0.000 2.487 113 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 113 D C -1.393 174.845 176.300 -0.103 0.000 1.154 113 D CA -1.414 52.538 54.000 -0.080 0.000 0.876 113 D CB 1.355 42.133 40.800 -0.037 0.000 1.161 113 D HN 0.290 nan 8.370 nan 0.000 0.478 114 P HA -0.126 nan 4.420 nan 0.000 0.221 114 P C 1.094 178.347 177.300 -0.078 0.000 1.150 114 P CA 0.776 63.839 63.100 -0.062 0.000 0.800 114 P CB 0.367 32.049 31.700 -0.030 0.000 0.787 115 E N 0.183 120.332 120.200 -0.086 0.000 2.107 115 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 115 E C 2.111 178.595 176.600 -0.193 0.000 0.982 115 E CA 0.571 56.905 56.400 -0.111 0.000 0.809 115 E CB -0.302 29.346 29.700 -0.086 0.000 0.756 115 E HN 0.197 nan 8.360 nan 0.000 0.459 116 L N 0.643 121.734 121.223 -0.220 0.000 2.156 116 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 116 L C 2.526 179.204 176.870 -0.321 0.000 1.095 116 L CA 0.542 55.173 54.840 -0.348 0.000 0.770 116 L CB -0.211 41.675 42.059 -0.288 0.000 0.914 116 L HN 0.239 nan 8.230 nan 0.000 0.439 117 L N -0.471 120.635 121.223 -0.197 0.000 2.201 117 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 117 L C 2.548 179.348 176.870 -0.116 0.000 1.105 117 L CA 1.125 55.891 54.840 -0.123 0.000 0.775 117 L CB -0.320 41.711 42.059 -0.046 0.000 0.913 117 L HN 0.221 nan 8.230 nan 0.000 0.440 118 K N 0.088 120.404 120.400 -0.140 0.000 2.025 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 118 K C 2.088 178.570 176.600 -0.196 0.000 1.049 118 K CA 1.097 57.309 56.287 -0.124 0.000 0.933 118 K CB -0.117 32.319 32.500 -0.107 0.000 0.714 118 K HN 0.232 nan 8.250 nan 0.000 0.438 119 L N 0.611 121.639 121.223 -0.326 0.000 2.046 119 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 119 L C 2.268 178.834 176.870 -0.507 0.000 1.077 119 L CA 0.861 55.416 54.840 -0.474 0.000 0.747 119 L CB -0.374 41.202 42.059 -0.805 0.000 0.896 119 L HN -0.010 nan 8.230 nan 0.000 0.432 120 V N -0.061 119.579 119.914 -0.455 0.000 2.809 120 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 120 V C 2.587 178.630 176.094 -0.084 0.000 1.080 120 V CA 1.338 63.496 62.300 -0.237 0.000 1.102 120 V CB -0.459 31.291 31.823 -0.121 0.000 0.705 120 V HN 0.441 nan 8.190 nan 0.000 0.475 121 A N -0.354 122.413 122.820 -0.088 0.000 2.121 121 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 121 A C 2.230 179.802 177.584 -0.020 0.000 1.154 121 A CA 1.276 53.308 52.037 -0.008 0.000 0.679 121 A CB -0.348 18.649 19.000 -0.005 0.000 0.795 121 A HN 0.525 nan 8.150 nan 0.000 0.458 122 K N -1.211 119.115 120.400 -0.124 0.000 2.211 122 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 122 K C 1.388 177.962 176.600 -0.044 0.000 1.050 122 K CA 1.617 57.824 56.287 -0.133 0.000 0.945 122 K CB -0.209 32.134 32.500 -0.260 0.000 0.732 122 K HN 0.791 nan 8.250 nan 0.000 0.451 123 H N -1.528 117.590 119.070 0.079 0.000 2.639 123 H HA 0.067 4.623 4.556 -0.000 0.000 0.267 123 H C -0.100 175.302 175.328 0.124 0.000 0.958 123 H CA -0.052 56.060 56.048 0.107 0.000 1.221 123 H CB 0.688 30.532 29.762 0.138 0.000 1.446 123 H HN -0.041 nan 8.280 nan 0.000 0.512 124 D N 1.223 121.761 120.400 0.231 0.000 2.363 124 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 124 D C -2.828 173.581 176.300 0.182 0.000 1.259 124 D CA -2.528 51.618 54.000 0.243 0.000 0.921 124 D CB 1.095 42.055 40.800 0.267 0.000 1.201 124 D HN -0.004 nan 8.370 nan 0.000 0.524 125 P HA 0.162 nan 4.420 nan 0.000 0.267 125 P C -0.324 177.036 177.300 0.100 0.000 1.205 125 P CA 0.205 63.371 63.100 0.110 0.000 0.765 125 P CB 0.735 32.498 31.700 0.106 0.000 0.828 126 D N 1.143 121.585 120.400 0.070 0.000 3.076 126 D HA -0.181 4.458 4.640 -0.000 0.000 0.218 126 D C -0.036 176.298 176.300 0.057 0.000 1.156 126 D CA 0.890 54.919 54.000 0.048 0.000 0.921 126 D CB -2.148 38.663 40.800 0.018 0.000 1.113 126 D HN 0.523 nan 8.370 nan 0.000 0.418 127 N N -0.846 117.921 118.700 0.112 0.000 2.707 127 N HA -0.274 4.466 4.740 -0.000 0.000 0.253 127 N C 1.057 176.605 175.510 0.063 0.000 0.998 127 N CA 1.371 54.523 53.050 0.170 0.000 0.751 127 N CB -0.479 38.193 38.487 0.309 0.000 0.920 127 N HN 0.578 nan 8.380 nan 0.000 0.539 128 K N -0.704 119.692 120.400 -0.007 0.000 2.305 128 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 128 K C 0.942 177.277 176.600 -0.441 0.000 1.047 128 K CA 0.915 57.039 56.287 -0.272 0.000 0.976 128 K CB 0.154 32.428 32.500 -0.377 0.000 0.765 128 K HN 0.183 nan 8.250 nan 0.000 0.474 129 F N -0.411 119.581 119.950 0.070 0.000 2.740 129 F HA 0.362 4.889 4.527 -0.000 0.000 0.304 129 F C 0.425 176.238 175.800 0.022 0.000 1.098 129 F CA -0.491 57.541 58.000 0.053 0.000 1.258 129 F CB 0.966 40.008 39.000 0.070 0.000 1.061 129 F HN -0.117 nan 8.300 nan 0.000 0.598 130 A N 0.733 123.707 122.820 0.256 0.000 2.454 130 A HA 0.721 5.041 4.320 -0.000 0.000 0.302 130 A C -1.066 176.732 177.584 0.356 0.000 1.079 130 A CA -0.547 51.626 52.037 0.227 0.000 0.731 130 A CB 1.387 20.483 19.000 0.160 0.000 1.299 130 A HN 0.121 nan 8.150 nan 0.000 0.413 131 M N 2.902 122.708 119.600 0.343 0.000 2.072 131 M HA 0.401 4.881 4.480 -0.000 0.000 0.331 131 M C -2.642 173.795 176.300 0.228 0.000 1.004 131 M CA -2.134 53.353 55.300 0.311 0.000 0.952 131 M CB 1.439 34.234 32.600 0.325 0.000 1.511 131 M HN 0.297 nan 8.290 nan 0.000 0.422 132 P HA -0.056 nan 4.420 nan 0.000 0.264 132 P C -1.320 176.122 177.300 0.237 0.000 1.183 132 P CA 0.396 63.593 63.100 0.161 0.000 0.763 132 P CB 0.367 32.086 31.700 0.032 0.000 0.807 133 Y N 3.807 124.203 120.300 0.160 0.000 2.687 133 Y HA 0.347 4.897 4.550 -0.000 0.000 0.246 133 Y C 0.326 176.255 175.900 0.048 0.000 1.061 133 Y CA 0.865 59.042 58.100 0.130 0.000 1.400 133 Y CB 0.458 39.080 38.460 0.270 0.000 1.325 133 Y HN 0.143 nan 8.280 nan 0.000 0.498 134 M N 0.129 119.660 119.600 -0.116 0.000 2.719 134 M HA 0.304 4.784 4.480 -0.000 0.000 0.291 134 M C -1.445 174.938 176.300 0.139 0.000 1.264 134 M CA -0.602 54.562 55.300 -0.226 0.000 0.811 134 M CB 2.563 34.765 32.600 -0.662 0.000 1.756 134 M HN 0.600 nan 8.290 nan 0.000 0.464 135 W N -0.106 121.090 121.300 -0.173 0.000 3.275 135 W HA 0.796 5.456 4.660 -0.000 0.000 0.306 135 W C -2.293 173.964 176.519 -0.437 0.000 1.259 135 W CA -0.811 56.340 57.345 -0.324 0.000 1.194 135 W CB 0.766 30.143 29.460 -0.138 0.000 1.375 135 W HN 0.954 nan 8.180 nan 0.000 0.564 136 A N 1.559 123.852 122.820 -0.878 0.000 2.588 136 A HA 0.871 5.191 4.320 -0.000 0.000 0.309 136 A C -0.719 176.368 177.584 -0.829 0.000 1.173 136 A CA -0.085 51.405 52.037 -0.912 0.000 0.631 136 A CB 0.985 19.735 19.000 -0.416 0.000 1.364 136 A HN 1.139 nan 8.150 nan 0.000 0.526 137 T N -2.150 112.207 114.554 -0.328 0.000 2.916 137 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 137 T C -0.644 174.338 174.700 0.470 0.000 1.064 137 T CA -0.420 61.716 62.100 0.059 0.000 1.011 137 T CB 1.591 70.544 68.868 0.141 0.000 1.152 137 T HN 0.707 nan 8.240 nan 0.000 0.510 138 T N 1.328 116.200 114.554 0.530 0.000 2.756 138 T HA 0.707 5.057 4.350 -0.000 0.000 0.290 138 T C 0.416 175.398 174.700 0.469 0.000 0.985 138 T CA -0.344 62.090 62.100 0.557 0.000 0.955 138 T CB 0.819 69.961 68.868 0.457 0.000 0.930 138 T HN 1.035 nan 8.240 nan 0.000 0.451 139 G N 2.152 111.203 108.800 0.418 0.000 3.085 139 G HA2 0.704 4.664 3.960 -0.000 0.000 0.264 139 G HA3 0.704 4.664 3.960 -0.000 0.000 0.264 139 G C -1.247 173.441 174.900 -0.354 0.000 1.206 139 G CA -0.812 44.224 45.100 -0.107 0.000 0.809 139 G HN 0.655 nan 8.290 nan 0.000 0.592 140 I N 1.410 121.465 120.570 -0.858 0.000 2.339 140 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 140 I C 0.509 176.394 176.117 -0.387 0.000 0.994 140 I CA -0.606 60.356 61.300 -0.562 0.000 1.191 140 I CB 1.717 39.350 38.000 -0.610 0.000 1.343 140 I HN 0.475 nan 8.210 nan 0.000 0.458 141 G N 6.111 114.838 108.800 -0.122 0.000 2.368 141 G HA2 0.620 4.580 3.960 -0.000 0.000 0.320 141 G HA3 0.620 4.580 3.960 -0.000 0.000 0.320 141 G C -1.334 173.557 174.900 -0.016 0.000 1.158 141 G CA -0.266 44.799 45.100 -0.058 0.000 0.912 141 G HN 0.611 nan 8.290 nan 0.000 0.456 142 Y N 0.301 120.494 120.300 -0.179 0.000 2.571 142 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 142 Y C -0.794 175.041 175.900 -0.108 0.000 1.076 142 Y CA -2.025 55.990 58.100 -0.142 0.000 1.029 142 Y CB 1.432 39.794 38.460 -0.164 0.000 1.308 142 Y HN 0.385 nan 8.280 nan 0.000 0.461 143 N N 2.233 120.934 118.700 0.001 0.000 2.402 143 N HA 0.113 4.853 4.740 -0.000 0.000 0.252 143 N C 0.720 176.274 175.510 0.075 0.000 1.118 143 N CA 0.169 53.198 53.050 -0.035 0.000 0.945 143 N CB 1.531 40.016 38.487 -0.003 0.000 1.147 143 N HN 0.750 nan 8.380 nan 0.000 0.495 144 V N 3.403 123.321 119.914 0.005 0.000 2.282 144 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 144 V C 1.665 177.815 176.094 0.093 0.000 1.057 144 V CA 1.846 64.229 62.300 0.137 0.000 1.032 144 V CB -0.326 31.529 31.823 0.052 0.000 0.645 144 V HN 0.633 nan 8.190 nan 0.000 0.447 145 D N 0.020 120.444 120.400 0.039 0.000 2.097 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 145 D C 2.205 178.519 176.300 0.024 0.000 0.989 145 D CA 1.342 55.358 54.000 0.025 0.000 0.827 145 D CB -0.206 40.600 40.800 0.010 0.000 0.966 145 D HN 0.426 nan 8.370 nan 0.000 0.456 146 K N 0.563 120.978 120.400 0.025 0.000 2.057 146 K HA -0.067 4.252 4.320 -0.000 0.000 0.207 146 K C 2.271 178.881 176.600 0.018 0.000 1.049 146 K CA 0.426 56.724 56.287 0.018 0.000 0.931 146 K CB -0.049 32.461 32.500 0.016 0.000 0.714 146 K HN -0.064 nan 8.250 nan 0.000 0.440 147 V N 1.579 121.515 119.914 0.036 0.000 2.343 147 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 147 V C 1.979 178.065 176.094 -0.013 0.000 1.051 147 V CA 1.723 64.027 62.300 0.007 0.000 1.036 147 V CB -0.263 31.564 31.823 0.008 0.000 0.654 147 V HN 0.281 nan 8.190 nan 0.000 0.451 148 K N -0.377 120.026 120.400 0.004 0.000 2.217 148 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 148 K C 2.158 178.754 176.600 -0.006 0.000 1.051 148 K CA 1.079 57.362 56.287 -0.006 0.000 0.952 148 K CB -0.204 32.300 32.500 0.007 0.000 0.736 148 K HN 0.479 nan 8.250 nan 0.000 0.453 149 A N 0.473 123.293 122.820 -0.001 0.000 1.970 149 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 149 A C 2.119 179.700 177.584 -0.006 0.000 1.170 149 A CA 0.981 53.017 52.037 -0.002 0.000 0.645 149 A CB -0.043 18.958 19.000 0.001 0.000 0.816 149 A HN 0.053 nan 8.150 nan 0.000 0.447 150 V N -0.713 119.195 119.914 -0.009 0.000 2.492 150 V HA 0.050 4.170 4.120 -0.000 0.000 0.241 150 V C 1.986 178.068 176.094 -0.018 0.000 1.041 150 V CA 1.141 63.434 62.300 -0.013 0.000 1.057 150 V CB -0.188 31.627 31.823 -0.013 0.000 0.711 150 V HN 0.510 nan 8.190 nan 0.000 0.468 151 L N -0.033 121.174 121.223 -0.027 0.000 2.607 151 L HA 0.481 4.821 4.340 -0.000 0.000 0.228 151 L C 0.993 177.845 176.870 -0.031 0.000 1.123 151 L CA 0.589 55.408 54.840 -0.033 0.000 0.890 151 L CB -0.236 41.791 42.059 -0.052 0.000 1.103 151 L HN 0.530 nan 8.230 nan 0.000 0.468 152 G N 0.228 109.013 108.800 -0.024 0.000 2.756 152 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.678 152 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.678 152 G C 0.431 175.317 174.900 -0.023 0.000 1.349 152 G CA -0.487 44.601 45.100 -0.020 0.000 0.847 152 G HN 0.093 nan 8.290 nan 0.000 0.548 153 E N 0.158 120.348 120.200 -0.017 0.000 2.171 153 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 153 E C 1.881 178.467 176.600 -0.023 0.000 0.997 153 E CA 1.701 58.092 56.400 -0.015 0.000 0.810 153 E CB -0.127 29.567 29.700 -0.010 0.000 0.738 153 E HN 0.541 nan 8.360 nan 0.000 0.467 154 N N 0.009 118.692 118.700 -0.028 0.000 2.320 154 N HA 0.208 4.948 4.740 -0.000 0.000 0.237 154 N C -0.539 174.938 175.510 -0.054 0.000 1.129 154 N CA -0.132 52.897 53.050 -0.036 0.000 0.854 154 N CB 0.687 39.158 38.487 -0.027 0.000 1.083 154 N HN 0.026 nan 8.380 nan 0.000 0.504 155 A N 1.969 124.747 122.820 -0.069 0.000 2.587 155 A HA 0.048 4.368 4.320 -0.000 0.000 0.235 155 A C -1.648 175.857 177.584 -0.131 0.000 1.044 155 A CA -0.535 51.442 52.037 -0.101 0.000 0.754 155 A CB -0.054 18.868 19.000 -0.129 0.000 0.968 155 A HN 0.166 nan 8.150 nan 0.000 0.509 156 P HA 0.092 nan 4.420 nan 0.000 0.232 156 P C 0.761 177.928 177.300 -0.221 0.000 1.738 156 P CA -0.066 62.955 63.100 -0.132 0.000 0.948 156 P CB 0.014 31.665 31.700 -0.082 0.000 1.943 157 V N 1.234 120.973 119.914 -0.291 0.000 2.828 157 V HA -0.180 3.940 4.120 -0.000 0.000 0.260 157 V C 1.883 177.743 176.094 -0.391 0.000 1.101 157 V CA 2.307 64.321 62.300 -0.476 0.000 1.123 157 V CB -0.828 30.684 31.823 -0.519 0.000 0.704 157 V HN 0.427 nan 8.190 nan 0.000 0.493 158 D N -1.418 118.830 120.400 -0.253 0.000 2.342 158 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 158 D C 0.691 176.854 176.300 -0.228 0.000 1.101 158 D CA 0.362 54.232 54.000 -0.216 0.000 0.837 158 D CB 0.631 41.359 40.800 -0.121 0.000 0.938 158 D HN 0.417 nan 8.370 nan 0.000 0.508 159 S N -1.118 114.432 115.700 -0.251 0.000 2.595 159 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 159 S C -0.581 173.882 174.600 -0.229 0.000 1.117 159 S CA -0.879 57.214 58.200 -0.177 0.000 0.873 159 S CB 0.628 63.816 63.200 -0.020 0.000 1.108 159 S HN 0.143 nan 8.310 nan 0.000 0.477 160 W N 1.297 122.544 121.300 -0.090 0.000 2.721 160 W HA 0.060 4.720 4.660 -0.000 0.000 0.245 160 W C 1.186 177.511 176.519 -0.322 0.000 1.276 160 W CA 0.066 57.258 57.345 -0.254 0.000 1.342 160 W CB 0.036 29.289 29.460 -0.345 0.000 1.135 160 W HN 0.718 nan 8.180 nan 0.000 0.654 161 D N 0.026 120.471 120.400 0.074 0.000 2.178 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 161 D C 2.078 178.367 176.300 -0.019 0.000 0.980 161 D CA 0.997 55.044 54.000 0.078 0.000 0.842 161 D CB -0.512 40.358 40.800 0.116 0.000 0.948 161 D HN 0.133 nan 8.370 nan 0.000 0.472 162 L N 0.038 121.209 121.223 -0.086 0.000 2.079 162 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 162 L C 1.797 178.609 176.870 -0.095 0.000 1.081 162 L CA 1.464 56.226 54.840 -0.131 0.000 0.752 162 L CB 0.031 41.941 42.059 -0.248 0.000 0.896 162 L HN 0.050 nan 8.230 nan 0.000 0.433 163 I N -2.533 117.994 120.570 -0.071 0.000 4.403 163 I HA 0.071 4.241 4.170 -0.000 0.000 0.331 163 I C 1.044 177.177 176.117 0.026 0.000 1.327 163 I CA 0.054 61.343 61.300 -0.018 0.000 1.175 163 I CB 0.434 38.405 38.000 -0.048 0.000 1.165 163 I HN 0.088 nan 8.210 nan 0.000 0.413 164 L N 0.622 121.801 121.223 -0.073 0.000 2.693 164 L HA 0.277 4.617 4.340 -0.000 0.000 0.235 164 L C 0.422 177.269 176.870 -0.038 0.000 1.127 164 L CA 0.074 54.822 54.840 -0.154 0.000 0.914 164 L CB 0.157 41.838 42.059 -0.631 0.000 1.193 164 L HN -0.051 nan 8.230 nan 0.000 0.502 165 K N 1.523 121.935 120.400 0.020 0.000 2.263 165 K HA 0.223 4.543 4.320 -0.000 0.000 0.272 165 K C -1.536 175.090 176.600 0.045 0.000 1.033 165 K CA -1.822 54.517 56.287 0.086 0.000 0.884 165 K CB 1.845 34.400 32.500 0.092 0.000 1.107 165 K HN -0.239 nan 8.250 nan 0.000 0.460 166 P HA -0.284 nan 4.420 nan 0.000 0.216 166 P C 0.848 178.154 177.300 0.011 0.000 1.154 166 P CA 1.544 64.657 63.100 0.020 0.000 0.865 166 P CB 0.213 31.925 31.700 0.020 0.000 0.789 167 E N -0.305 119.905 120.200 0.016 0.000 2.153 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 167 E C 1.588 178.188 176.600 0.000 0.000 0.988 167 E CA 1.069 57.474 56.400 0.008 0.000 0.811 167 E CB -1.053 28.654 29.700 0.011 0.000 0.746 167 E HN 0.310 nan 8.360 nan 0.000 0.466 168 N N 0.807 119.507 118.700 0.001 0.000 2.173 168 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 168 N C 1.998 177.499 175.510 -0.016 0.000 1.025 168 N CA 0.535 53.577 53.050 -0.013 0.000 0.852 168 N CB -0.355 38.121 38.487 -0.019 0.000 0.998 168 N HN 0.098 nan 8.380 nan 0.000 0.427 169 L N 2.446 123.664 121.223 -0.008 0.000 2.187 169 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 169 L C 1.979 178.840 176.870 -0.016 0.000 1.100 169 L CA 1.477 56.311 54.840 -0.009 0.000 0.765 169 L CB -0.417 41.643 42.059 0.002 0.000 0.904 169 L HN 0.175 nan 8.230 nan 0.000 0.437 170 E N -0.918 119.273 120.200 -0.014 0.000 2.072 170 E HA -0.220 4.129 4.350 -0.000 0.000 0.191 170 E C 2.073 178.665 176.600 -0.014 0.000 0.985 170 E CA 1.127 57.519 56.400 -0.015 0.000 0.801 170 E CB -0.017 29.677 29.700 -0.011 0.000 0.750 170 E HN 0.504 nan 8.360 nan 0.000 0.452 171 K N 0.407 120.799 120.400 -0.014 0.000 2.103 171 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 171 K C 2.135 178.725 176.600 -0.016 0.000 1.052 171 K CA 0.738 57.016 56.287 -0.014 0.000 0.945 171 K CB -0.009 32.481 32.500 -0.016 0.000 0.722 171 K HN 0.140 nan 8.250 nan 0.000 0.443 172 L N 1.139 122.351 121.223 -0.019 0.000 2.395 172 L HA -0.044 4.296 4.340 -0.000 0.000 0.218 172 L C 2.423 179.281 176.870 -0.019 0.000 1.130 172 L CA 0.537 55.364 54.840 -0.021 0.000 0.826 172 L CB -0.274 41.769 42.059 -0.027 0.000 0.941 172 L HN 0.134 nan 8.230 nan 0.000 0.451 173 K N 0.752 121.140 120.400 -0.020 0.000 2.127 173 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 173 K C 2.281 178.873 176.600 -0.013 0.000 1.047 173 K CA 1.948 58.222 56.287 -0.021 0.000 0.927 173 K CB -0.030 32.457 32.500 -0.021 0.000 0.716 173 K HN 0.430 nan 8.250 nan 0.000 0.450 174 S N 0.516 116.211 115.700 -0.009 0.000 2.353 174 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 174 S C 2.412 177.013 174.600 0.001 0.000 1.035 174 S CA 1.327 59.526 58.200 -0.003 0.000 1.025 174 S CB -1.214 61.984 63.200 -0.003 0.000 0.902 174 S HN 0.613 nan 8.310 nan 0.000 0.440 175 c N 1.205 119.804 118.600 -0.001 0.000 2.576 175 c HA 0.651 5.221 4.570 -0.000 0.000 0.267 175 c C 1.370 175.462 174.090 0.004 0.000 1.364 175 c CA -0.973 55.358 56.329 0.004 0.000 1.723 175 c CB -1.687 40.825 42.510 0.003 0.000 1.778 175 c HN 1.109 nan 8.230 nan 0.000 0.572 176 G N 0.010 108.807 108.800 -0.005 0.000 3.355 176 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 176 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 176 G C -1.103 173.764 174.900 -0.056 0.000 1.097 176 G CA -0.254 44.836 45.100 -0.017 0.000 0.881 176 G HN 0.749 nan 8.290 nan 0.000 0.550 177 V N 1.706 121.559 119.914 -0.101 0.000 2.604 177 V HA 0.894 5.014 4.120 -0.000 0.000 0.305 177 V C 0.408 176.341 176.094 -0.270 0.000 1.043 177 V CA -0.154 62.073 62.300 -0.121 0.000 0.888 177 V CB 2.038 33.831 31.823 -0.050 0.000 0.995 177 V HN 1.375 nan 8.190 nan 0.000 0.429 178 S N 3.142 118.667 115.700 -0.292 0.000 2.548 178 S HA 0.864 5.334 4.470 -0.000 0.000 0.286 178 S C -1.662 172.778 174.600 -0.266 0.000 1.098 178 S CA -0.304 57.587 58.200 -0.515 0.000 0.930 178 S CB 1.158 63.971 63.200 -0.644 0.000 1.070 178 S HN 0.395 nan 8.310 nan 0.000 0.480 179 F N 2.353 121.907 119.950 -0.660 0.000 2.551 179 F HA 0.541 5.068 4.527 -0.000 0.000 0.316 179 F C -0.084 175.487 175.800 -0.382 0.000 1.089 179 F CA -0.928 56.733 58.000 -0.566 0.000 0.915 179 F CB 1.481 39.997 39.000 -0.807 0.000 1.186 179 F HN 0.451 nan 8.300 nan 0.000 0.456 180 L N 2.618 123.687 121.223 -0.257 0.000 2.456 180 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 180 L C 0.477 177.442 176.870 0.157 0.000 1.189 180 L CA 0.039 54.723 54.840 -0.259 0.000 0.846 180 L CB 0.299 42.018 42.059 -0.566 0.000 1.111 180 L HN 0.515 nan 8.230 nan 0.000 0.475 181 D N 3.189 123.721 120.400 0.220 0.000 2.994 181 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 181 D C -0.339 176.066 176.300 0.175 0.000 1.195 181 D CA 0.053 54.314 54.000 0.436 0.000 0.957 181 D CB 0.148 41.152 40.800 0.340 0.000 1.105 181 D HN 0.491 nan 8.370 nan 0.000 0.477 182 A N 2.156 124.963 122.820 -0.021 0.000 2.586 182 A HA 0.479 4.799 4.320 -0.000 0.000 0.320 182 A C -1.850 175.481 177.584 -0.423 0.000 1.281 182 A CA -1.152 50.821 52.037 -0.106 0.000 0.775 182 A CB 1.326 20.362 19.000 0.060 0.000 1.122 182 A HN 0.089 nan 8.150 nan 0.000 0.470 183 P HA -0.244 nan 4.420 nan 0.000 0.213 183 P C 1.254 178.493 177.300 -0.101 0.000 1.176 183 P CA 1.720 64.329 63.100 -0.818 0.000 0.919 183 P CB 0.207 31.588 31.700 -0.531 0.000 0.791 184 E N -0.160 120.076 120.200 0.059 0.000 2.130 184 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 184 E C 2.011 178.742 176.600 0.217 0.000 0.998 184 E CA 1.197 57.709 56.400 0.186 0.000 0.806 184 E CB -0.497 29.319 29.700 0.193 0.000 0.738 184 E HN 0.491 nan 8.360 nan 0.000 0.459 185 E N 0.512 120.807 120.200 0.159 0.000 2.046 185 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 185 E C 2.333 178.978 176.600 0.074 0.000 0.982 185 E CA 0.984 57.484 56.400 0.166 0.000 0.800 185 E CB 0.102 29.907 29.700 0.176 0.000 0.756 185 E HN 0.057 nan 8.360 nan 0.000 0.449 186 V N 0.866 120.742 119.914 -0.063 0.000 2.427 186 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 186 V C 1.959 177.998 176.094 -0.092 0.000 1.051 186 V CA 1.477 63.712 62.300 -0.109 0.000 1.048 186 V CB -0.513 31.264 31.823 -0.077 0.000 0.666 186 V HN 0.158 nan 8.190 nan 0.000 0.456 187 F N 1.000 120.981 119.950 0.051 0.000 2.134 187 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 187 F C 2.461 178.275 175.800 0.023 0.000 1.097 187 F CA 1.425 59.481 58.000 0.094 0.000 1.264 187 F CB -0.919 38.208 39.000 0.212 0.000 1.001 187 F HN 0.087 nan 8.300 nan 0.000 0.479 188 A N -0.601 122.370 122.820 0.253 0.000 1.933 188 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 188 A C 2.282 179.916 177.584 0.083 0.000 1.175 188 A CA 2.328 54.461 52.037 0.159 0.000 0.628 188 A CB -1.407 17.768 19.000 0.291 0.000 0.814 188 A HN 0.430 nan 8.150 nan 0.000 0.444 189 T N -2.394 112.209 114.554 0.082 0.000 2.857 189 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 189 T C 1.698 176.259 174.700 -0.232 0.000 1.048 189 T CA 1.595 63.647 62.100 -0.080 0.000 1.139 189 T CB -0.536 68.077 68.868 -0.425 0.000 0.874 189 T HN 0.072 nan 8.240 nan 0.000 0.455 190 V N 1.496 121.314 119.914 -0.160 0.000 2.358 190 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 190 V C 2.829 178.920 176.094 -0.005 0.000 1.047 190 V CA 1.464 63.718 62.300 -0.077 0.000 1.035 190 V CB -0.746 31.053 31.823 -0.040 0.000 0.658 190 V HN 0.455 nan 8.190 nan 0.000 0.452 191 L N 0.456 121.653 121.223 -0.044 0.000 2.012 191 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 191 L C 2.587 179.396 176.870 -0.101 0.000 1.073 191 L CA 2.162 56.944 54.840 -0.097 0.000 0.748 191 L CB -0.778 41.175 42.059 -0.177 0.000 0.891 191 L HN 0.519 nan 8.230 nan 0.000 0.431 192 N N -0.248 118.374 118.700 -0.129 0.000 2.069 192 N HA -0.296 4.444 4.740 -0.000 0.000 0.191 192 N C 2.119 177.631 175.510 0.004 0.000 1.031 192 N CA 1.585 54.565 53.050 -0.117 0.000 0.852 192 N CB -0.160 38.252 38.487 -0.126 0.000 1.018 192 N HN 0.293 nan 8.380 nan 0.000 0.423 193 Y N 1.481 121.710 120.300 -0.119 0.000 2.274 193 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 193 Y C 1.863 177.742 175.900 -0.035 0.000 1.145 193 Y CA 1.147 59.203 58.100 -0.072 0.000 1.203 193 Y CB -0.205 38.166 38.460 -0.148 0.000 0.984 193 Y HN 0.089 nan 8.280 nan 0.000 0.533 194 L N -0.559 120.606 121.223 -0.098 0.000 2.591 194 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 194 L C 1.696 178.484 176.870 -0.136 0.000 1.133 194 L CA 0.687 55.431 54.840 -0.159 0.000 0.880 194 L CB -0.573 41.451 42.059 -0.059 0.000 1.033 194 L HN 0.464 nan 8.230 nan 0.000 0.450 195 G N -0.359 108.371 108.800 -0.116 0.000 2.157 195 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 195 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 195 G C 0.361 175.218 174.900 -0.071 0.000 0.979 195 G CA -0.075 44.975 45.100 -0.084 0.000 0.650 195 G HN 0.221 nan 8.290 nan 0.000 0.529 196 K N 0.326 120.676 120.400 -0.084 0.000 2.177 196 K HA 0.424 4.744 4.320 -0.000 0.000 0.238 196 K C -0.276 176.259 176.600 -0.109 0.000 1.015 196 K CA -0.869 55.366 56.287 -0.087 0.000 0.922 196 K CB 0.642 33.083 32.500 -0.099 0.000 1.127 196 K HN 0.131 nan 8.250 nan 0.000 0.469 197 D N 1.634 121.975 120.400 -0.098 0.000 2.383 197 D HA 0.057 4.697 4.640 -0.000 0.000 0.252 197 D C -1.749 174.452 176.300 -0.165 0.000 1.166 197 D CA -1.820 52.114 54.000 -0.109 0.000 0.879 197 D CB 1.052 41.819 40.800 -0.055 0.000 1.164 197 D HN 0.025 nan 8.370 nan 0.000 0.462 198 P HA -0.044 nan 4.420 nan 0.000 0.220 198 P C 0.106 177.327 177.300 -0.131 0.000 1.148 198 P CA 0.802 63.681 63.100 -0.368 0.000 0.803 198 P CB 0.287 31.376 31.700 -1.019 0.000 0.782 199 N N -0.838 117.826 118.700 -0.060 0.000 2.538 199 N HA 0.064 4.804 4.740 -0.000 0.000 0.291 199 N C -0.272 175.290 175.510 0.086 0.000 1.323 199 N CA 0.035 53.123 53.050 0.063 0.000 0.934 199 N CB 0.071 38.604 38.487 0.077 0.000 1.255 199 N HN -0.037 nan 8.380 nan 0.000 0.509 200 S N 0.535 116.280 115.700 0.076 0.000 2.563 200 S HA -0.006 4.464 4.470 -0.000 0.000 0.294 200 S C 1.435 176.160 174.600 0.209 0.000 1.279 200 S CA 0.057 58.313 58.200 0.094 0.000 1.069 200 S CB 0.347 63.545 63.200 -0.003 0.000 0.828 200 S HN 0.464 nan 8.310 nan 0.000 0.497 201 T N 2.588 117.213 114.554 0.117 0.000 3.107 201 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 201 T C 0.214 174.965 174.700 0.085 0.000 1.096 201 T CA 0.077 62.228 62.100 0.085 0.000 1.012 201 T CB -0.093 68.800 68.868 0.041 0.000 0.977 201 T HN 0.531 nan 8.240 nan 0.000 0.527 202 K N 1.717 122.186 120.400 0.115 0.000 2.284 202 K HA 0.595 4.915 4.320 -0.000 0.000 0.287 202 K C 1.226 177.923 176.600 0.162 0.000 1.081 202 K CA -0.280 56.063 56.287 0.094 0.000 0.910 202 K CB 1.094 33.630 32.500 0.061 0.000 1.088 202 K HN 0.127 nan 8.250 nan 0.000 0.478 203 A N 3.480 126.360 122.820 0.101 0.000 2.076 203 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 203 A C 1.119 178.789 177.584 0.142 0.000 1.160 203 A CA 1.754 53.852 52.037 0.102 0.000 0.653 203 A CB -0.302 18.696 19.000 -0.003 0.000 0.801 203 A HN 0.792 nan 8.150 nan 0.000 0.455 204 D N -0.091 120.366 120.400 0.094 0.000 2.264 204 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 204 D C 1.252 177.593 176.300 0.069 0.000 0.966 204 D CA 1.008 55.050 54.000 0.069 0.000 0.864 204 D CB -0.076 40.748 40.800 0.040 0.000 0.933 204 D HN 0.385 nan 8.370 nan 0.000 0.499 205 D N -0.366 120.074 120.400 0.066 0.000 2.144 205 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 205 D C 1.618 177.875 176.300 -0.073 0.000 0.978 205 D CA 0.923 54.901 54.000 -0.036 0.000 0.833 205 D CB -0.055 40.669 40.800 -0.126 0.000 0.961 205 D HN 0.332 nan 8.370 nan 0.000 0.470 206 Y N 1.156 121.448 120.300 -0.013 0.000 2.130 206 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 206 Y C 2.865 178.776 175.900 0.018 0.000 1.124 206 Y CA 1.535 59.601 58.100 -0.057 0.000 1.118 206 Y CB -1.002 37.294 38.460 -0.274 0.000 0.994 206 Y HN -0.002 nan 8.280 nan 0.000 0.497 207 T N -2.332 112.319 114.554 0.161 0.000 2.951 207 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 207 T C 1.832 176.592 174.700 0.099 0.000 1.073 207 T CA 0.774 62.942 62.100 0.113 0.000 1.134 207 T CB -0.953 67.957 68.868 0.069 0.000 0.884 207 T HN 0.333 nan 8.240 nan 0.000 0.479 208 G N 2.677 111.527 108.800 0.084 0.000 2.948 208 G HA2 0.206 4.166 3.960 -0.000 0.000 0.174 208 G HA3 0.206 4.166 3.960 -0.000 0.000 0.174 208 G C -0.860 174.079 174.900 0.065 0.000 1.839 208 G CA 0.188 45.324 45.100 0.060 0.000 0.908 208 G HN 0.303 nan 8.290 nan 0.000 0.419 209 P HA -0.165 nan 4.420 nan 0.000 0.215 209 P C 2.077 179.420 177.300 0.072 0.000 1.157 209 P CA 2.588 65.713 63.100 0.041 0.000 0.874 209 P CB -0.329 31.378 31.700 0.012 0.000 0.790 210 A N -0.057 122.818 122.820 0.092 0.000 1.859 210 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 210 A C 2.391 180.114 177.584 0.232 0.000 1.198 210 A CA 3.064 55.206 52.037 0.176 0.000 0.629 210 A CB -2.041 17.127 19.000 0.280 0.000 0.830 210 A HN 0.246 nan 8.150 nan 0.000 0.446 211 T N 0.007 114.734 114.554 0.289 0.000 2.881 211 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 211 T C 1.392 176.163 174.700 0.118 0.000 1.068 211 T CA 1.382 63.630 62.100 0.247 0.000 1.131 211 T CB -0.395 68.615 68.868 0.237 0.000 0.871 211 T HN 0.451 nan 8.240 nan 0.000 0.479 212 D N 1.149 121.605 120.400 0.093 0.000 2.084 212 D HA -0.014 4.626 4.640 -0.000 0.000 0.194 212 D C 2.092 178.418 176.300 0.043 0.000 0.990 212 D CA 0.622 54.655 54.000 0.055 0.000 0.826 212 D CB -0.523 40.305 40.800 0.047 0.000 0.971 212 D HN 0.236 nan 8.370 nan 0.000 0.453 213 L N 0.505 121.762 121.223 0.056 0.000 2.012 213 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 213 L C 2.471 179.354 176.870 0.021 0.000 1.073 213 L CA 1.000 55.871 54.840 0.052 0.000 0.748 213 L CB -0.251 41.859 42.059 0.084 0.000 0.891 213 L HN 0.083 nan 8.230 nan 0.000 0.431 214 L N -0.610 120.622 121.223 0.015 0.000 2.042 214 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 214 L C 2.534 179.363 176.870 -0.067 0.000 1.076 214 L CA 1.279 56.095 54.840 -0.039 0.000 0.749 214 L CB -0.437 41.593 42.059 -0.047 0.000 0.893 214 L HN 0.343 nan 8.230 nan 0.000 0.432 215 L N -0.410 120.792 121.223 -0.034 0.000 2.201 215 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 215 L C 2.650 179.494 176.870 -0.044 0.000 1.105 215 L CA 1.078 55.890 54.840 -0.047 0.000 0.775 215 L CB -0.350 41.695 42.059 -0.023 0.000 0.913 215 L HN 0.264 nan 8.230 nan 0.000 0.440 216 K N 0.454 120.838 120.400 -0.026 0.000 2.062 216 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 216 K C 2.078 178.654 176.600 -0.039 0.000 1.051 216 K CA 1.098 57.372 56.287 -0.021 0.000 0.941 216 K CB 0.064 32.565 32.500 0.002 0.000 0.719 216 K HN 0.228 nan 8.250 nan 0.000 0.440 217 L N 0.343 121.530 121.223 -0.060 0.000 2.131 217 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 217 L C 2.539 179.319 176.870 -0.150 0.000 1.087 217 L CA 0.373 55.156 54.840 -0.096 0.000 0.767 217 L CB -0.457 41.531 42.059 -0.117 0.000 0.917 217 L HN 0.134 nan 8.230 nan 0.000 0.441 218 R N 0.818 121.223 120.500 -0.158 0.000 2.196 218 R HA -0.219 4.121 4.340 -0.000 0.000 0.259 218 R C -0.512 175.728 176.300 -0.100 0.000 1.154 218 R CA 2.406 58.421 56.100 -0.142 0.000 0.976 218 R CB -1.779 28.453 30.300 -0.113 0.000 0.888 218 R HN 0.313 nan 8.270 nan 0.000 0.453 219 P HA -0.045 nan 4.420 nan 0.000 0.226 219 P C 0.177 177.444 177.300 -0.055 0.000 1.153 219 P CA 1.022 64.089 63.100 -0.054 0.000 0.777 219 P CB -0.186 31.489 31.700 -0.041 0.000 0.794 220 N N -0.266 118.386 118.700 -0.080 0.000 2.280 220 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 220 N C 0.630 176.079 175.510 -0.101 0.000 1.109 220 N CA 0.128 53.134 53.050 -0.073 0.000 0.855 220 N CB 0.427 38.877 38.487 -0.061 0.000 0.974 220 N HN 0.289 nan 8.380 nan 0.000 0.482 221 I N 1.303 121.780 120.570 -0.155 0.000 2.312 221 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 221 I C 1.781 177.830 176.117 -0.112 0.000 1.031 221 I CA -0.336 60.829 61.300 -0.226 0.000 1.293 221 I CB 1.566 39.270 38.000 -0.494 0.000 1.403 221 I HN -0.112 nan 8.210 nan 0.000 0.484 222 R N 6.461 126.898 120.500 -0.105 0.000 2.092 222 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 222 R C -0.495 175.915 176.300 0.183 0.000 1.119 222 R CA 1.440 57.558 56.100 0.029 0.000 0.970 222 R CB 0.267 30.602 30.300 0.058 0.000 0.864 222 R HN 0.715 nan 8.270 nan 0.000 0.440 223 Y N -4.911 115.398 120.300 0.016 0.000 2.702 223 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 223 Y C -1.835 174.099 175.900 0.058 0.000 1.203 223 Y CA -1.950 56.224 58.100 0.123 0.000 1.072 223 Y CB 0.501 39.044 38.460 0.139 0.000 1.327 223 Y HN -0.234 nan 8.280 nan 0.000 0.456 224 F N 2.082 122.253 119.950 0.369 0.000 2.382 224 F HA 0.578 5.105 4.527 -0.000 0.000 0.361 224 F C -0.349 175.715 175.800 0.441 0.000 1.109 224 F CA -0.322 57.865 58.000 0.312 0.000 1.031 224 F CB 1.001 40.125 39.000 0.207 0.000 1.234 224 F HN 0.753 nan 8.300 nan 0.000 0.445 225 H N -0.284 119.058 119.070 0.452 0.000 2.996 225 H HA 0.402 4.958 4.556 -0.000 0.000 0.368 225 H C -0.326 175.166 175.328 0.273 0.000 1.185 225 H CA -0.420 55.864 56.048 0.393 0.000 1.160 225 H CB 1.866 31.886 29.762 0.429 0.000 1.820 225 H HN 0.317 nan 8.280 nan 0.000 0.547 226 S N 1.383 117.197 115.700 0.190 0.000 2.583 226 S HA 0.073 4.543 4.470 -0.000 0.000 0.239 226 S C 0.609 175.562 174.600 0.589 0.000 0.966 226 S CA 0.582 58.940 58.200 0.264 0.000 0.973 226 S CB 0.137 63.472 63.200 0.224 0.000 0.794 226 S HN 0.672 nan 8.310 nan 0.000 0.463 227 S N -0.699 115.450 115.700 0.748 0.000 2.660 227 S HA 0.105 4.575 4.470 -0.000 0.000 0.262 227 S C 1.271 176.027 174.600 0.260 0.000 1.006 227 S CA -0.322 58.148 58.200 0.450 0.000 1.174 227 S CB -0.389 63.036 63.200 0.376 0.000 0.939 227 S HN 0.121 nan 8.310 nan 0.000 0.438 228 Q N 1.216 121.215 119.800 0.332 0.000 2.234 228 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 228 Q C 1.844 177.947 176.000 0.171 0.000 0.980 228 Q CA 2.054 57.862 55.803 0.009 0.000 0.869 228 Q CB -0.438 28.023 28.738 -0.462 0.000 0.912 228 Q HN 0.975 nan 8.270 nan 0.000 0.436 229 Y N -1.746 118.684 120.300 0.217 0.000 2.497 229 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 229 Y C 1.787 177.732 175.900 0.075 0.000 1.137 229 Y CA 0.353 58.554 58.100 0.168 0.000 1.285 229 Y CB -0.842 37.673 38.460 0.092 0.000 0.991 229 Y HN -0.026 nan 8.280 nan 0.000 0.556 230 I N 1.014 121.307 120.570 -0.461 0.000 2.113 230 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 230 I C 2.039 178.075 176.117 -0.135 0.000 1.070 230 I CA 1.750 62.828 61.300 -0.371 0.000 1.332 230 I CB -0.501 37.300 38.000 -0.331 0.000 1.044 230 I HN 0.235 nan 8.210 nan 0.000 0.402 231 N N 0.638 119.292 118.700 -0.076 0.000 2.309 231 N HA -0.153 4.587 4.740 -0.000 0.000 0.182 231 N C 1.366 176.874 175.510 -0.004 0.000 1.018 231 N CA 1.146 54.177 53.050 -0.032 0.000 0.876 231 N CB -0.336 38.139 38.487 -0.020 0.000 0.972 231 N HN 0.323 nan 8.380 nan 0.000 0.434 232 D N 0.355 120.775 120.400 0.033 0.000 2.149 232 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 232 D C 2.116 178.445 176.300 0.048 0.000 0.972 232 D CA 0.298 54.340 54.000 0.070 0.000 0.835 232 D CB -0.072 40.831 40.800 0.171 0.000 0.966 232 D HN 0.209 nan 8.370 nan 0.000 0.476 233 L N 0.559 121.804 121.223 0.035 0.000 2.056 233 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 233 L C 2.421 179.274 176.870 -0.028 0.000 1.078 233 L CA 0.968 55.810 54.840 0.004 0.000 0.749 233 L CB -0.272 41.783 42.059 -0.006 0.000 0.901 233 L HN -0.027 nan 8.230 nan 0.000 0.433 234 A N 0.119 122.916 122.820 -0.038 0.000 1.933 234 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 234 A C 1.774 179.343 177.584 -0.024 0.000 1.175 234 A CA 2.112 54.123 52.037 -0.042 0.000 0.628 234 A CB -0.700 18.273 19.000 -0.044 0.000 0.814 234 A HN 0.564 nan 8.150 nan 0.000 0.444 235 N N -1.506 117.188 118.700 -0.011 0.000 2.336 235 N HA 0.323 5.063 4.740 -0.000 0.000 0.189 235 N C 0.818 176.329 175.510 0.001 0.000 1.113 235 N CA 0.427 53.475 53.050 -0.003 0.000 0.858 235 N CB 0.349 38.838 38.487 0.002 0.000 0.970 235 N HN 0.591 nan 8.380 nan 0.000 0.471 236 G N 0.992 109.793 108.800 0.001 0.000 2.136 236 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 236 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 236 G C 0.438 175.348 174.900 0.017 0.000 0.989 236 G CA 0.299 45.402 45.100 0.004 0.000 0.682 236 G HN 0.291 nan 8.290 nan 0.000 0.522 237 D N -0.104 120.314 120.400 0.029 0.000 2.194 237 D HA 0.102 4.742 4.640 -0.000 0.000 0.204 237 D C 1.723 178.057 176.300 0.056 0.000 0.964 237 D CA 1.458 55.486 54.000 0.046 0.000 0.846 237 D CB 0.226 41.062 40.800 0.059 0.000 0.962 237 D HN 0.854 nan 8.370 nan 0.000 0.490 238 I N -1.986 118.616 120.570 0.053 0.000 2.740 238 I HA 0.336 4.505 4.170 -0.000 0.000 0.303 238 I C 1.042 177.167 176.117 0.014 0.000 1.044 238 I CA -1.000 60.320 61.300 0.032 0.000 1.064 238 I CB 2.286 40.301 38.000 0.025 0.000 1.249 238 I HN -0.162 nan 8.210 nan 0.000 0.433 239 c N 2.251 120.852 118.600 0.001 0.000 3.019 239 c HA 0.617 5.187 4.570 -0.000 0.000 0.295 239 c C 0.626 174.726 174.090 0.017 0.000 1.256 239 c CA 0.171 56.505 56.329 0.009 0.000 1.706 239 c CB -1.015 41.502 42.510 0.010 0.000 2.153 239 c HN 0.672 nan 8.230 nan 0.000 0.618 240 V N -1.515 118.391 119.914 -0.014 0.000 3.114 240 V HA 0.984 5.104 4.120 -0.000 0.000 0.308 240 V C -0.525 175.515 176.094 -0.090 0.000 1.168 240 V CA -0.242 62.040 62.300 -0.029 0.000 1.015 240 V CB 0.936 32.730 31.823 -0.049 0.000 1.050 240 V HN 0.975 nan 8.190 nan 0.000 0.433 241 A N 2.269 125.005 122.820 -0.140 0.000 2.594 241 A HA 0.795 5.115 4.320 -0.000 0.000 0.296 241 A C -1.385 175.986 177.584 -0.355 0.000 1.056 241 A CA -0.545 51.334 52.037 -0.263 0.000 0.693 241 A CB 1.366 20.244 19.000 -0.204 0.000 1.278 241 A HN 0.931 nan 8.150 nan 0.000 0.408 242 I N 1.793 122.027 120.570 -0.560 0.000 2.342 242 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 242 I C 0.827 176.597 176.117 -0.579 0.000 1.010 242 I CA 0.290 61.288 61.300 -0.503 0.000 1.308 242 I CB 1.431 38.998 38.000 -0.720 0.000 1.400 242 I HN 0.874 nan 8.210 nan 0.000 0.488 243 G N 6.142 114.739 108.800 -0.339 0.000 2.687 243 G HA2 0.414 4.374 3.960 -0.000 0.000 0.291 243 G HA3 0.414 4.374 3.960 -0.000 0.000 0.291 243 G C -1.907 173.005 174.900 0.020 0.000 1.420 243 G CA -0.525 44.349 45.100 -0.375 0.000 0.796 243 G HN 0.365 nan 8.290 nan 0.000 0.485 244 W N 1.054 122.493 121.300 0.232 0.000 2.316 244 W HA 0.496 5.156 4.660 -0.000 0.000 0.311 244 W C 1.194 177.641 176.519 -0.120 0.000 1.217 244 W CA -0.266 57.203 57.345 0.207 0.000 1.199 244 W CB 1.016 30.629 29.460 0.255 0.000 1.202 244 W HN 0.862 nan 8.180 nan 0.000 0.528 245 A N 3.651 126.303 122.820 -0.279 0.000 1.883 245 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 245 A C 2.226 179.298 177.584 -0.853 0.000 1.339 245 A CA 3.075 54.365 52.037 -1.245 0.000 0.692 245 A CB -1.431 17.035 19.000 -0.890 0.000 0.845 245 A HN 0.780 nan 8.150 nan 0.000 0.467 246 G N -0.953 107.269 108.800 -0.963 0.000 2.469 246 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 246 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 246 G C 1.133 175.802 174.900 -0.384 0.000 1.136 246 G CA 1.449 45.876 45.100 -1.122 0.000 0.759 246 G HN 0.523 nan 8.290 nan 0.000 0.562 247 D N 0.112 120.431 120.400 -0.135 0.000 2.117 247 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 247 D C 2.788 178.983 176.300 -0.174 0.000 0.987 247 D CA 0.839 54.832 54.000 -0.011 0.000 0.829 247 D CB -0.459 40.414 40.800 0.122 0.000 0.961 247 D HN 0.231 nan 8.370 nan 0.000 0.460 248 V N -0.218 119.538 119.914 -0.264 0.000 2.343 248 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 248 V C 2.124 177.958 176.094 -0.433 0.000 1.051 248 V CA 1.358 63.445 62.300 -0.355 0.000 1.036 248 V CB -0.761 30.798 31.823 -0.439 0.000 0.654 248 V HN 0.302 nan 8.190 nan 0.000 0.451 249 W N -0.045 121.032 121.300 -0.371 0.000 2.363 249 W HA -0.149 4.511 4.660 -0.000 0.000 0.296 249 W C 2.694 178.784 176.519 -0.715 0.000 1.212 249 W CA 0.862 57.890 57.345 -0.528 0.000 1.260 249 W CB -0.302 28.835 29.460 -0.538 0.000 1.131 249 W HN 0.208 nan 8.180 nan 0.000 0.530 250 Q N 0.127 119.762 119.800 -0.276 0.000 2.124 250 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 250 Q C 2.454 178.352 176.000 -0.171 0.000 0.977 250 Q CA 1.614 57.305 55.803 -0.188 0.000 0.850 250 Q CB -0.538 28.220 28.738 0.033 0.000 0.901 250 Q HN 0.346 nan 8.270 nan 0.000 0.429 251 A N 0.311 123.026 122.820 -0.175 0.000 1.877 251 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 251 A C 2.227 179.726 177.584 -0.142 0.000 1.186 251 A CA 1.677 53.626 52.037 -0.147 0.000 0.620 251 A CB -0.827 18.075 19.000 -0.163 0.000 0.822 251 A HN 0.287 nan 8.150 nan 0.000 0.443 252 S N -0.178 115.418 115.700 -0.172 0.000 2.359 252 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 252 S C 2.155 176.679 174.600 -0.127 0.000 1.039 252 S CA 1.693 59.815 58.200 -0.129 0.000 1.042 252 S CB -0.598 62.575 63.200 -0.046 0.000 0.915 252 S HN 0.744 nan 8.310 nan 0.000 0.439 253 N N 0.431 119.000 118.700 -0.217 0.000 2.084 253 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 253 N C 1.977 177.452 175.510 -0.059 0.000 1.030 253 N CA 1.093 54.041 53.050 -0.171 0.000 0.849 253 N CB -0.142 38.156 38.487 -0.316 0.000 1.012 253 N HN 0.387 nan 8.380 nan 0.000 0.423 254 R N 0.338 120.805 120.500 -0.055 0.000 2.105 254 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 254 R C 2.317 178.605 176.300 -0.019 0.000 1.135 254 R CA 1.314 57.404 56.100 -0.015 0.000 0.967 254 R CB -0.245 30.044 30.300 -0.018 0.000 0.861 254 R HN 0.275 nan 8.270 nan 0.000 0.442 255 A N 1.387 124.184 122.820 -0.038 0.000 1.898 255 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 255 A C 1.876 179.447 177.584 -0.020 0.000 1.181 255 A CA 1.281 53.300 52.037 -0.031 0.000 0.620 255 A CB -0.193 18.780 19.000 -0.045 0.000 0.819 255 A HN 0.189 nan 8.150 nan 0.000 0.442 256 K N -0.208 120.178 120.400 -0.023 0.000 2.026 256 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 256 K C 1.945 178.546 176.600 0.002 0.000 1.048 256 K CA 1.729 58.009 56.287 -0.011 0.000 0.929 256 K CB -0.226 32.267 32.500 -0.012 0.000 0.713 256 K HN 0.585 nan 8.250 nan 0.000 0.439 257 E N 0.246 120.452 120.200 0.010 0.000 2.204 257 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 257 E C 1.799 178.409 176.600 0.016 0.000 0.990 257 E CA 0.940 57.353 56.400 0.022 0.000 0.821 257 E CB -0.009 29.713 29.700 0.038 0.000 0.750 257 E HN 0.349 nan 8.360 nan 0.000 0.477 258 A N 0.819 123.645 122.820 0.009 0.000 2.072 258 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 258 A C 0.618 178.205 177.584 0.004 0.000 1.156 258 A CA 0.352 52.394 52.037 0.007 0.000 0.701 258 A CB -0.080 18.922 19.000 0.003 0.000 0.816 258 A HN 0.130 nan 8.150 nan 0.000 0.458 259 K N -0.534 119.867 120.400 0.002 0.000 3.077 259 K HA -0.202 4.118 4.320 -0.000 0.000 0.264 259 K C -0.001 176.599 176.600 -0.001 0.000 1.008 259 K CA 0.666 56.954 56.287 0.001 0.000 0.740 259 K CB -1.624 30.878 32.500 0.004 0.000 1.273 259 K HN 0.828 nan 8.250 nan 0.000 0.477 260 N N -0.628 118.070 118.700 -0.003 0.000 2.280 260 N HA 0.089 4.829 4.740 -0.000 0.000 0.192 260 N C 1.149 176.656 175.510 -0.005 0.000 1.109 260 N CA 0.690 53.738 53.050 -0.003 0.000 0.855 260 N CB 0.805 39.290 38.487 -0.004 0.000 0.974 260 N HN 0.425 nan 8.380 nan 0.000 0.482 261 G N -0.834 107.962 108.800 -0.007 0.000 2.199 261 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 261 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 261 G C -0.253 174.640 174.900 -0.012 0.000 0.982 261 G CA 0.259 45.354 45.100 -0.008 0.000 0.632 261 G HN 0.311 nan 8.290 nan 0.000 0.529 262 V N 1.774 121.678 119.914 -0.017 0.000 2.521 262 V HA 0.302 4.421 4.120 -0.000 0.000 0.286 262 V C 0.616 176.687 176.094 -0.037 0.000 1.034 262 V CA -0.106 62.179 62.300 -0.025 0.000 1.045 262 V CB 1.541 33.348 31.823 -0.028 0.000 0.974 262 V HN 0.421 nan 8.190 nan 0.000 0.480 263 N N 4.397 123.070 118.700 -0.045 0.000 2.621 263 N HA 0.354 5.094 4.740 -0.000 0.000 0.237 263 N C -1.134 174.306 175.510 -0.117 0.000 0.997 263 N CA -0.265 52.748 53.050 -0.062 0.000 0.918 263 N CB 1.607 40.069 38.487 -0.041 0.000 1.122 263 N HN 0.428 nan 8.380 nan 0.000 0.510 264 V N 1.668 121.494 119.914 -0.145 0.000 2.472 264 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 264 V C 0.306 176.202 176.094 -0.329 0.000 1.037 264 V CA -0.348 61.803 62.300 -0.249 0.000 0.908 264 V CB 1.500 33.199 31.823 -0.207 0.000 0.985 264 V HN 0.563 nan 8.190 nan 0.000 0.454 265 S N 3.405 118.733 115.700 -0.620 0.000 2.697 265 S HA 0.837 5.307 4.470 -0.000 0.000 0.289 265 S C -1.545 172.563 174.600 -0.819 0.000 1.149 265 S CA -0.475 57.333 58.200 -0.653 0.000 0.850 265 S CB 1.723 64.569 63.200 -0.590 0.000 1.151 265 S HN 0.549 nan 8.310 nan 0.000 0.491 266 F N 1.169 120.574 119.950 -0.909 0.000 2.588 266 F HA 0.759 5.286 4.527 -0.000 0.000 0.314 266 F C -0.604 175.054 175.800 -0.236 0.000 1.069 266 F CA -0.251 57.313 58.000 -0.726 0.000 0.931 266 F CB 2.083 40.290 39.000 -1.321 0.000 1.260 266 F HN 0.515 nan 8.300 nan 0.000 0.465 267 S N 5.251 120.296 115.700 -1.092 0.000 2.548 267 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 267 S C -1.280 172.751 174.600 -0.948 0.000 1.129 267 S CA -0.655 57.135 58.200 -0.683 0.000 0.931 267 S CB 0.974 63.946 63.200 -0.380 0.000 1.068 267 S HN 0.572 nan 8.310 nan 0.000 0.480 268 I N 5.197 125.498 120.570 -0.449 0.000 2.313 268 I HA 0.307 4.476 4.170 -0.000 0.000 0.286 268 I C -2.177 173.769 176.117 -0.285 0.000 1.091 268 I CA -2.199 58.931 61.300 -0.284 0.000 1.216 268 I CB 1.099 39.096 38.000 -0.003 0.000 1.434 268 I HN 0.450 nan 8.210 nan 0.000 0.487 269 P HA -0.078 nan 4.420 nan 0.000 0.266 269 P C 0.575 177.803 177.300 -0.119 0.000 1.186 269 P CA 0.024 62.863 63.100 -0.435 0.000 0.767 269 P CB 0.536 31.652 31.700 -0.973 0.000 0.820 270 K N 1.487 121.853 120.400 -0.056 0.000 2.362 270 K HA -0.154 4.166 4.320 -0.000 0.000 0.200 270 K C 0.781 177.451 176.600 0.115 0.000 1.046 270 K CA 1.480 57.787 56.287 0.033 0.000 0.952 270 K CB -0.259 32.254 32.500 0.022 0.000 0.753 270 K HN 0.266 nan 8.250 nan 0.000 0.466 271 E N 0.892 121.209 120.200 0.195 0.000 2.427 271 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 271 E C 0.508 177.312 176.600 0.341 0.000 1.028 271 E CA 0.707 57.282 56.400 0.291 0.000 0.864 271 E CB 0.488 30.462 29.700 0.456 0.000 0.813 271 E HN 0.557 nan 8.360 nan 0.000 0.514 272 G N -0.796 108.204 108.800 0.334 0.000 2.497 272 G HA2 0.330 4.290 3.960 -0.000 0.000 0.686 272 G HA3 0.330 4.290 3.960 -0.000 0.000 0.686 272 G C -1.056 174.117 174.900 0.456 0.000 1.288 272 G CA -0.693 44.619 45.100 0.354 0.000 0.899 272 G HN 0.508 nan 8.290 nan 0.000 0.608 273 A N 0.302 123.250 122.820 0.213 0.000 2.610 273 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 273 A C -0.274 176.969 177.584 -0.568 0.000 1.086 273 A CA 0.287 52.387 52.037 0.104 0.000 0.677 273 A CB 1.720 20.849 19.000 0.217 0.000 1.278 273 A HN 1.961 nan 8.150 nan 0.000 0.414 274 M N 1.410 120.675 119.600 -0.557 0.000 2.235 274 M HA 0.590 5.070 4.480 -0.000 0.000 0.351 274 M C -0.070 176.150 176.300 -0.132 0.000 1.178 274 M CA -0.180 54.717 55.300 -0.671 0.000 1.143 274 M CB 0.983 33.503 32.600 -0.133 0.000 1.530 274 M HN 1.051 nan 8.290 nan 0.000 0.461 275 A N 5.206 127.956 122.820 -0.116 0.000 2.342 275 A HA 0.787 5.107 4.320 -0.000 0.000 0.323 275 A C -1.256 176.207 177.584 -0.201 0.000 1.125 275 A CA -0.672 51.287 52.037 -0.130 0.000 0.785 275 A CB 0.636 19.575 19.000 -0.101 0.000 1.221 275 A HN 0.851 nan 8.150 nan 0.000 0.463 276 F N -0.745 118.977 119.950 -0.380 0.000 2.593 276 F HA 0.902 5.429 4.527 -0.000 0.000 0.320 276 F C -1.389 174.011 175.800 -0.666 0.000 1.060 276 F CA -1.845 55.918 58.000 -0.394 0.000 0.940 276 F CB 1.367 40.282 39.000 -0.142 0.000 1.268 276 F HN 0.278 nan 8.300 nan 0.000 0.475 277 F N 1.316 121.496 119.950 0.383 0.000 2.610 277 F HA 0.346 4.873 4.527 -0.000 0.000 0.355 277 F C -0.744 175.246 175.800 0.317 0.000 1.140 277 F CA -0.960 57.204 58.000 0.273 0.000 1.037 277 F CB 0.947 40.036 39.000 0.148 0.000 1.287 277 F HN 0.386 nan 8.300 nan 0.000 0.457 278 D N 3.081 123.749 120.400 0.447 0.000 2.304 278 D HA 0.447 5.087 4.640 -0.000 0.000 0.250 278 D C -0.097 176.448 176.300 0.408 0.000 1.107 278 D CA 0.161 54.402 54.000 0.402 0.000 0.885 278 D CB 2.115 43.145 40.800 0.382 0.000 1.192 278 D HN 0.360 nan 8.370 nan 0.000 0.436 279 V N -1.032 119.082 119.914 0.333 0.000 3.040 279 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 279 V C -0.924 175.267 176.094 0.162 0.000 1.115 279 V CA -1.030 61.448 62.300 0.297 0.000 0.998 279 V CB 1.761 33.732 31.823 0.246 0.000 1.042 279 V HN 0.223 nan 8.190 nan 0.000 0.433 280 F N 1.856 121.854 119.950 0.081 0.000 2.404 280 F HA 0.883 5.410 4.527 -0.000 0.000 0.339 280 F C 0.645 176.425 175.800 -0.033 0.000 1.105 280 F CA 0.622 58.628 58.000 0.010 0.000 1.087 280 F CB 1.696 40.700 39.000 0.007 0.000 1.143 280 F HN 1.055 nan 8.300 nan 0.000 0.491 281 A N 4.662 127.469 122.820 -0.022 0.000 2.556 281 A HA 0.752 5.072 4.320 -0.000 0.000 0.294 281 A C -1.419 176.146 177.584 -0.031 0.000 1.091 281 A CA -0.807 51.098 52.037 -0.221 0.000 0.704 281 A CB 1.751 20.166 19.000 -0.975 0.000 1.300 281 A HN 0.745 nan 8.150 nan 0.000 0.406 282 M N 2.222 121.868 119.600 0.075 0.000 2.114 282 M HA 0.389 4.869 4.480 -0.000 0.000 0.332 282 M C -2.632 173.938 176.300 0.450 0.000 1.014 282 M CA -2.156 53.282 55.300 0.230 0.000 0.956 282 M CB 1.714 34.391 32.600 0.127 0.000 1.551 282 M HN 0.309 nan 8.290 nan 0.000 0.427 283 P HA 0.006 nan 4.420 nan 0.000 0.264 283 P C -0.165 177.261 177.300 0.210 0.000 1.183 283 P CA 0.258 63.540 63.100 0.303 0.000 0.763 283 P CB 0.641 32.456 31.700 0.192 0.000 0.807 284 A N 3.875 126.783 122.820 0.147 0.000 2.131 284 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 284 A C 1.406 179.043 177.584 0.088 0.000 1.158 284 A CA 1.761 53.875 52.037 0.128 0.000 0.665 284 A CB -0.880 18.172 19.000 0.086 0.000 0.795 284 A HN 0.677 nan 8.150 nan 0.000 0.460 285 D N -0.688 119.748 120.400 0.061 0.000 2.368 285 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 285 D C 0.558 176.890 176.300 0.053 0.000 1.112 285 D CA 0.412 54.435 54.000 0.038 0.000 0.834 285 D CB -0.153 40.645 40.800 -0.003 0.000 0.953 285 D HN 0.304 nan 8.370 nan 0.000 0.505 286 A N 2.048 124.922 122.820 0.091 0.000 2.546 286 A HA 0.064 4.384 4.320 -0.000 0.000 0.243 286 A C 1.591 179.233 177.584 0.097 0.000 1.063 286 A CA -0.295 51.806 52.037 0.106 0.000 0.757 286 A CB 0.556 19.637 19.000 0.136 0.000 0.991 286 A HN 0.230 nan 8.150 nan 0.000 0.503 287 K N 2.098 122.555 120.400 0.095 0.000 2.166 287 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 287 K C -0.292 176.372 176.600 0.107 0.000 1.052 287 K CA 0.730 57.071 56.287 0.089 0.000 0.969 287 K CB -0.090 32.455 32.500 0.075 0.000 0.761 287 K HN 0.610 nan 8.250 nan 0.000 0.459 288 N N 2.364 121.140 118.700 0.126 0.000 3.324 288 N HA 0.119 4.859 4.740 -0.000 0.000 0.302 288 N C 0.299 175.891 175.510 0.138 0.000 1.360 288 N CA 0.025 53.149 53.050 0.124 0.000 1.190 288 N CB 1.201 39.756 38.487 0.113 0.000 1.462 288 N HN 0.227 nan 8.380 nan 0.000 0.532 289 K N 0.415 120.906 120.400 0.152 0.000 2.057 289 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 289 K C 0.885 177.659 176.600 0.289 0.000 1.049 289 K CA 1.201 57.606 56.287 0.197 0.000 0.931 289 K CB 0.282 32.921 32.500 0.231 0.000 0.714 289 K HN 0.144 nan 8.250 nan 0.000 0.440 290 D N 0.541 121.091 120.400 0.250 0.000 2.097 290 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 290 D C 1.736 178.193 176.300 0.262 0.000 0.989 290 D CA 1.202 55.358 54.000 0.259 0.000 0.827 290 D CB -0.073 40.824 40.800 0.162 0.000 0.966 290 D HN 0.165 nan 8.370 nan 0.000 0.456 291 E N 0.523 120.850 120.200 0.211 0.000 2.153 291 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 291 E C 1.969 178.725 176.600 0.261 0.000 0.988 291 E CA 1.035 57.577 56.400 0.236 0.000 0.811 291 E CB -0.189 29.618 29.700 0.178 0.000 0.746 291 E HN 0.238 nan 8.360 nan 0.000 0.466 292 A N -0.166 122.764 122.820 0.184 0.000 1.898 292 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 292 A C 1.779 179.433 177.584 0.116 0.000 1.181 292 A CA 1.151 53.255 52.037 0.112 0.000 0.620 292 A CB -0.751 18.259 19.000 0.017 0.000 0.819 292 A HN 0.280 nan 8.150 nan 0.000 0.442 293 Y N 0.214 120.625 120.300 0.184 0.000 2.224 293 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 293 Y C 2.734 178.751 175.900 0.194 0.000 1.146 293 Y CA 1.814 60.013 58.100 0.165 0.000 1.182 293 Y CB -0.360 38.175 38.460 0.126 0.000 0.983 293 Y HN 0.423 nan 8.280 nan 0.000 0.524 294 Q N -1.511 118.526 119.800 0.394 0.000 2.084 294 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 294 Q C 2.059 178.365 176.000 0.510 0.000 0.978 294 Q CA 1.665 57.712 55.803 0.405 0.000 0.844 294 Q CB -0.407 28.575 28.738 0.406 0.000 0.898 294 Q HN 0.494 nan 8.270 nan 0.000 0.426 295 F N 0.738 120.839 119.950 0.251 0.000 2.234 295 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 295 F C 1.725 177.499 175.800 -0.045 0.000 1.087 295 F CA 0.907 58.836 58.000 -0.120 0.000 1.340 295 F CB 0.075 38.764 39.000 -0.518 0.000 1.031 295 F HN -0.020 nan 8.300 nan 0.000 0.500 296 L N -0.180 121.084 121.223 0.069 0.000 2.056 296 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 296 L C 2.248 179.120 176.870 0.003 0.000 1.078 296 L CA 1.134 55.948 54.840 -0.044 0.000 0.749 296 L CB -0.791 41.298 42.059 0.050 0.000 0.901 296 L HN 0.119 nan 8.230 nan 0.000 0.433 297 N N -0.521 118.256 118.700 0.128 0.000 2.166 297 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 297 N C 1.770 177.335 175.510 0.091 0.000 1.019 297 N CA 1.268 54.398 53.050 0.133 0.000 0.856 297 N CB -0.344 38.251 38.487 0.181 0.000 0.993 297 N HN 0.310 nan 8.380 nan 0.000 0.426 298 Y N 1.529 121.810 120.300 -0.032 0.000 2.207 298 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 298 Y C 2.085 177.872 175.900 -0.190 0.000 1.156 298 Y CA 1.310 59.370 58.100 -0.068 0.000 1.182 298 Y CB -0.258 38.218 38.460 0.026 0.000 0.979 298 Y HN -0.004 nan 8.280 nan 0.000 0.521 299 L N -0.559 120.531 121.223 -0.222 0.000 2.395 299 L HA -0.131 4.209 4.340 -0.000 0.000 0.218 299 L C 2.007 178.775 176.870 -0.170 0.000 1.130 299 L CA 0.461 55.143 54.840 -0.264 0.000 0.826 299 L CB -0.301 41.548 42.059 -0.349 0.000 0.941 299 L HN 0.272 nan 8.230 nan 0.000 0.451 300 L N -0.538 120.613 121.223 -0.120 0.000 2.478 300 L HA -0.034 4.306 4.340 -0.000 0.000 0.223 300 L C 1.025 177.836 176.870 -0.098 0.000 1.140 300 L CA 0.152 54.943 54.840 -0.083 0.000 0.842 300 L CB -0.113 41.937 42.059 -0.014 0.000 0.953 300 L HN 0.121 nan 8.230 nan 0.000 0.452 301 R N 0.414 120.826 120.500 -0.146 0.000 2.404 301 R HA 0.011 4.351 4.340 -0.000 0.000 0.315 301 R C -1.406 174.802 176.300 -0.153 0.000 1.032 301 R CA -1.215 54.789 56.100 -0.159 0.000 0.992 301 R CB 0.487 30.638 30.300 -0.248 0.000 0.959 301 R HN -0.116 nan 8.270 nan 0.000 0.428 302 P HA -0.262 nan 4.420 nan 0.000 0.217 302 P C 0.465 177.708 177.300 -0.096 0.000 1.151 302 P CA 1.437 64.482 63.100 -0.092 0.000 0.849 302 P CB 0.162 31.817 31.700 -0.074 0.000 0.787 303 D N -1.041 119.292 120.400 -0.111 0.000 2.183 303 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 303 D C 1.811 178.051 176.300 -0.100 0.000 0.969 303 D CA 0.916 54.855 54.000 -0.101 0.000 0.842 303 D CB -1.000 39.734 40.800 -0.109 0.000 0.957 303 D HN 0.051 nan 8.370 nan 0.000 0.484 304 V N 1.771 121.575 119.914 -0.184 0.000 2.261 304 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 304 V C 3.029 179.086 176.094 -0.062 0.000 1.047 304 V CA 2.033 64.213 62.300 -0.199 0.000 1.015 304 V CB -0.588 30.912 31.823 -0.540 0.000 0.642 304 V HN 0.259 nan 8.190 nan 0.000 0.446 305 V N -0.721 119.139 119.914 -0.091 0.000 2.515 305 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 305 V C 2.504 178.567 176.094 -0.051 0.000 1.058 305 V CA 1.629 63.890 62.300 -0.064 0.000 1.064 305 V CB -1.500 30.274 31.823 -0.082 0.000 0.675 305 V HN 0.401 nan 8.190 nan 0.000 0.461 306 A N 0.328 123.126 122.820 -0.037 0.000 1.930 306 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 306 A C 2.195 179.781 177.584 0.004 0.000 1.175 306 A CA 2.055 54.071 52.037 -0.035 0.000 0.627 306 A CB -0.985 17.988 19.000 -0.046 0.000 0.815 306 A HN 0.748 nan 8.150 nan 0.000 0.443 307 H N 0.243 119.275 119.070 -0.063 0.000 2.352 307 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 307 H C 1.676 177.029 175.328 0.042 0.000 1.097 307 H CA 2.034 58.079 56.048 -0.005 0.000 1.311 307 H CB -0.343 29.430 29.762 0.019 0.000 1.377 307 H HN 0.442 nan 8.280 nan 0.000 0.504 308 I N -0.516 120.027 120.570 -0.046 0.000 2.142 308 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 308 I C 2.465 178.500 176.117 -0.136 0.000 1.078 308 I CA 1.537 62.772 61.300 -0.110 0.000 1.343 308 I CB -0.396 37.576 38.000 -0.047 0.000 1.046 308 I HN 0.194 nan 8.210 nan 0.000 0.405 309 S N 0.343 115.954 115.700 -0.148 0.000 2.400 309 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 309 S C 1.546 175.946 174.600 -0.334 0.000 1.025 309 S CA 1.397 59.488 58.200 -0.181 0.000 0.993 309 S CB -0.395 62.737 63.200 -0.113 0.000 0.808 309 S HN 0.427 nan 8.310 nan 0.000 0.478 310 D N 0.504 120.697 120.400 -0.345 0.000 2.144 310 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 310 D C 1.564 177.339 176.300 -0.875 0.000 0.984 310 D CA 1.204 54.867 54.000 -0.561 0.000 0.834 310 D CB -0.184 40.359 40.800 -0.428 0.000 0.955 310 D HN 0.545 nan 8.370 nan 0.000 0.465 311 H N -1.447 117.360 119.070 -0.438 0.000 2.582 311 H HA 0.214 4.770 4.556 -0.000 0.000 0.269 311 H C 1.805 177.051 175.328 -0.137 0.000 0.962 311 H CA 0.120 55.987 56.048 -0.301 0.000 1.230 311 H CB 0.788 30.431 29.762 -0.199 0.000 1.445 311 H HN -0.091 nan 8.280 nan 0.000 0.528 312 V N -0.397 119.499 119.914 -0.031 0.000 3.307 312 V HA -0.013 4.107 4.120 -0.000 0.000 0.253 312 V C -0.146 176.144 176.094 0.326 0.000 1.149 312 V CA 0.560 62.999 62.300 0.230 0.000 1.112 312 V CB -0.359 31.601 31.823 0.228 0.000 0.777 312 V HN 0.521 nan 8.190 nan 0.000 0.464 313 F N -2.167 117.777 119.950 -0.009 0.000 3.043 313 F HA -0.230 4.297 4.527 -0.000 0.000 0.290 313 F C -0.015 175.606 175.800 -0.299 0.000 0.844 313 F CA 0.290 58.202 58.000 -0.147 0.000 1.184 313 F CB -2.362 36.567 39.000 -0.119 0.000 1.246 313 F HN 0.181 nan 8.300 nan 0.000 0.536 314 Y N -0.274 119.969 120.300 -0.096 0.000 2.468 314 Y HA 0.731 5.281 4.550 -0.000 0.000 0.342 314 Y C 0.424 176.082 175.900 -0.403 0.000 1.021 314 Y CA -1.121 56.836 58.100 -0.237 0.000 1.079 314 Y CB 1.509 39.866 38.460 -0.172 0.000 1.226 314 Y HN 0.115 nan 8.280 nan 0.000 0.460 315 A N 3.963 126.452 122.820 -0.551 0.000 2.409 315 A HA 0.268 4.588 4.320 -0.000 0.000 0.262 315 A C 0.072 177.427 177.584 -0.382 0.000 1.113 315 A CA -0.607 50.893 52.037 -0.894 0.000 0.790 315 A CB -0.272 17.696 19.000 -1.721 0.000 1.046 315 A HN 0.851 nan 8.150 nan 0.000 0.496 316 N N 1.236 119.858 118.700 -0.130 0.000 2.448 316 N HA 0.485 5.225 4.740 -0.000 0.000 0.274 316 N C 0.354 175.920 175.510 0.094 0.000 1.239 316 N CA -0.095 52.909 53.050 -0.075 0.000 0.982 316 N CB 1.592 40.013 38.487 -0.110 0.000 1.199 316 N HN 0.434 nan 8.380 nan 0.000 0.576 317 A N -0.496 122.362 122.820 0.063 0.000 2.387 317 A HA 0.037 4.357 4.320 -0.000 0.000 0.234 317 A C 0.437 178.017 177.584 -0.006 0.000 1.253 317 A CA -0.349 51.731 52.037 0.071 0.000 0.894 317 A CB -0.550 18.471 19.000 0.035 0.000 0.963 317 A HN 0.703 nan 8.150 nan 0.000 0.508 318 N N 1.138 119.832 118.700 -0.010 0.000 2.415 318 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 318 N C 0.767 176.268 175.510 -0.014 0.000 1.078 318 N CA 0.083 53.105 53.050 -0.045 0.000 0.942 318 N CB 0.876 39.328 38.487 -0.058 0.000 1.140 318 N HN 0.409 nan 8.380 nan 0.000 0.501 319 K N 3.004 123.387 120.400 -0.028 0.000 2.097 319 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 319 K C 1.471 178.054 176.600 -0.029 0.000 1.049 319 K CA 1.271 57.550 56.287 -0.013 0.000 0.933 319 K CB 0.105 32.589 32.500 -0.026 0.000 0.717 319 K HN 0.575 nan 8.250 nan 0.000 0.442 320 A N 0.666 123.461 122.820 -0.042 0.000 1.969 320 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 320 A C 2.152 179.704 177.584 -0.052 0.000 1.169 320 A CA 1.540 53.549 52.037 -0.046 0.000 0.635 320 A CB -0.443 18.528 19.000 -0.048 0.000 0.810 320 A HN 0.428 nan 8.150 nan 0.000 0.445 321 A N -1.127 121.663 122.820 -0.050 0.000 2.119 321 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 321 A C 2.207 179.752 177.584 -0.065 0.000 1.152 321 A CA 1.890 53.894 52.037 -0.056 0.000 0.708 321 A CB -1.032 17.937 19.000 -0.051 0.000 0.805 321 A HN 0.518 nan 8.150 nan 0.000 0.460 322 T N 0.336 114.849 114.554 -0.068 0.000 2.759 322 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 322 T C -0.270 174.335 174.700 -0.158 0.000 1.042 322 T CA 1.780 63.800 62.100 -0.135 0.000 1.140 322 T CB -0.897 67.869 68.868 -0.171 0.000 0.864 322 T HN 0.353 nan 8.240 nan 0.000 0.455 323 P HA 0.035 nan 4.420 nan 0.000 0.218 323 P C 1.170 178.408 177.300 -0.104 0.000 1.148 323 P CA 0.713 63.748 63.100 -0.109 0.000 0.822 323 P CB -0.184 31.467 31.700 -0.082 0.000 0.784 324 L N -2.028 119.139 121.223 -0.094 0.000 2.552 324 L HA 0.006 4.346 4.340 -0.000 0.000 0.227 324 L C 0.758 177.572 176.870 -0.094 0.000 1.146 324 L CA 0.536 55.325 54.840 -0.084 0.000 0.858 324 L CB -0.830 41.186 42.059 -0.072 0.000 0.969 324 L HN -0.221 nan 8.230 nan 0.000 0.451 325 V N -0.497 119.345 119.914 -0.120 0.000 2.583 325 V HA 0.152 4.272 4.120 -0.000 0.000 0.287 325 V C 0.897 176.900 176.094 -0.151 0.000 1.051 325 V CA -0.554 61.664 62.300 -0.136 0.000 1.010 325 V CB 1.189 32.918 31.823 -0.156 0.000 0.988 325 V HN 0.180 nan 8.190 nan 0.000 0.478 326 S N 3.510 119.117 115.700 -0.154 0.000 2.561 326 S HA 0.051 4.521 4.470 -0.000 0.000 0.294 326 S C 1.480 175.989 174.600 -0.151 0.000 1.294 326 S CA 0.168 58.279 58.200 -0.147 0.000 1.055 326 S CB 0.853 63.951 63.200 -0.170 0.000 0.819 326 S HN 1.022 nan 8.310 nan 0.000 0.503 327 A N 2.763 125.507 122.820 -0.127 0.000 1.933 327 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 327 A C 2.061 179.570 177.584 -0.125 0.000 1.175 327 A CA 1.639 53.601 52.037 -0.125 0.000 0.628 327 A CB -0.661 18.280 19.000 -0.098 0.000 0.814 327 A HN 0.977 nan 8.150 nan 0.000 0.444 328 E N -0.325 119.809 120.200 -0.111 0.000 2.110 328 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 328 E C 1.656 178.178 176.600 -0.131 0.000 0.988 328 E CA 1.605 57.943 56.400 -0.104 0.000 0.804 328 E CB -0.498 29.165 29.700 -0.063 0.000 0.745 328 E HN 0.302 nan 8.360 nan 0.000 0.458 329 V N 1.443 121.273 119.914 -0.140 0.000 2.273 329 V HA -0.178 3.942 4.120 -0.000 0.000 0.242 329 V C 2.712 178.743 176.094 -0.105 0.000 1.035 329 V CA 1.874 64.089 62.300 -0.142 0.000 1.013 329 V CB -0.688 31.011 31.823 -0.207 0.000 0.652 329 V HN 0.294 nan 8.190 nan 0.000 0.452 330 R N 0.575 120.969 120.500 -0.177 0.000 2.159 330 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 330 R C 1.637 177.777 176.300 -0.267 0.000 1.131 330 R CA 1.980 57.862 56.100 -0.363 0.000 0.982 330 R CB -0.120 29.941 30.300 -0.400 0.000 0.868 330 R HN 0.583 nan 8.270 nan 0.000 0.453 331 E N -0.013 120.085 120.200 -0.171 0.000 2.476 331 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 331 E C -0.691 175.841 176.600 -0.113 0.000 1.029 331 E CA -0.378 55.945 56.400 -0.128 0.000 0.896 331 E CB 0.311 29.942 29.700 -0.114 0.000 1.012 331 E HN 0.185 nan 8.360 nan 0.000 0.475 332 N N 1.883 120.496 118.700 -0.144 0.000 2.411 332 N HA 0.041 4.781 4.740 -0.000 0.000 0.259 332 N C -1.780 173.660 175.510 -0.116 0.000 1.103 332 N CA -1.822 51.094 53.050 -0.223 0.000 0.954 332 N CB 1.177 39.382 38.487 -0.470 0.000 1.085 332 N HN -0.072 nan 8.380 nan 0.000 0.485 333 P HA 0.027 nan 4.420 nan 0.000 0.230 333 P C 0.841 178.177 177.300 0.061 0.000 1.158 333 P CA 0.576 63.690 63.100 0.022 0.000 0.769 333 P CB 0.162 31.885 31.700 0.039 0.000 0.807 334 G N -0.927 107.922 108.800 0.081 0.000 3.042 334 G HA2 0.111 4.071 3.960 -0.000 0.000 0.212 334 G HA3 0.111 4.071 3.960 -0.000 0.000 0.212 334 G C 1.269 176.242 174.900 0.122 0.000 1.166 334 G CA 0.047 45.333 45.100 0.310 0.000 0.767 334 G HN 0.248 nan 8.290 nan 0.000 0.546 335 I N -2.170 118.311 120.570 -0.150 0.000 3.673 335 I HA 0.273 4.443 4.170 -0.000 0.000 0.281 335 I C -0.257 175.572 176.117 -0.480 0.000 1.182 335 I CA 0.020 61.115 61.300 -0.341 0.000 1.391 335 I CB 0.809 38.601 38.000 -0.345 0.000 1.383 335 I HN -0.078 nan 8.210 nan 0.000 0.456 336 Y N 3.979 124.136 120.300 -0.237 0.000 2.805 336 Y HA 0.352 4.902 4.550 -0.000 0.000 0.339 336 Y C -2.351 173.514 175.900 -0.059 0.000 1.012 336 Y CA -2.589 55.420 58.100 -0.151 0.000 1.262 336 Y CB 0.552 38.949 38.460 -0.105 0.000 1.100 336 Y HN -0.042 nan 8.280 nan 0.000 0.559 337 P HA 0.130 nan 4.420 nan 0.000 0.275 337 P C -2.584 174.807 177.300 0.153 0.000 1.228 337 P CA -1.397 61.770 63.100 0.111 0.000 0.786 337 P CB 0.907 32.675 31.700 0.113 0.000 0.927 338 P HA 0.047 nan 4.420 nan 0.000 0.272 338 P C 0.663 178.030 177.300 0.111 0.000 1.240 338 P CA -0.166 62.994 63.100 0.100 0.000 0.791 338 P CB 0.441 32.183 31.700 0.070 0.000 0.978 339 A N 1.702 124.578 122.820 0.093 0.000 2.024 339 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 339 A C 1.721 179.354 177.584 0.083 0.000 1.164 339 A CA 1.905 53.995 52.037 0.089 0.000 0.643 339 A CB -1.190 17.850 19.000 0.067 0.000 0.806 339 A HN 0.712 nan 8.150 nan 0.000 0.451 340 D N -0.449 119.995 120.400 0.073 0.000 2.234 340 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 340 D C 1.656 178.004 176.300 0.081 0.000 0.962 340 D CA 1.320 55.362 54.000 0.069 0.000 0.855 340 D CB -0.429 40.404 40.800 0.056 0.000 0.951 340 D HN 0.280 nan 8.370 nan 0.000 0.500 341 V N 0.908 120.877 119.914 0.092 0.000 2.535 341 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 341 V C 2.610 178.780 176.094 0.127 0.000 1.045 341 V CA 0.796 63.157 62.300 0.102 0.000 1.058 341 V CB -0.401 31.482 31.823 0.100 0.000 0.689 341 V HN 0.096 nan 8.190 nan 0.000 0.461 342 R N 0.447 121.034 120.500 0.144 0.000 2.189 342 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 342 R C 2.276 178.656 176.300 0.132 0.000 1.092 342 R CA 1.217 57.418 56.100 0.168 0.000 0.989 342 R CB -0.396 30.011 30.300 0.179 0.000 0.876 342 R HN 0.522 nan 8.270 nan 0.000 0.457 343 A N 1.416 124.303 122.820 0.112 0.000 2.014 343 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 343 A C 1.483 179.140 177.584 0.122 0.000 1.163 343 A CA 1.001 53.099 52.037 0.103 0.000 0.652 343 A CB 0.013 19.064 19.000 0.085 0.000 0.808 343 A HN 0.156 nan 8.150 nan 0.000 0.449 344 K N -0.265 120.213 120.400 0.130 0.000 2.469 344 K HA 0.335 4.655 4.320 -0.000 0.000 0.201 344 K C -0.552 176.158 176.600 0.183 0.000 1.028 344 K CA -0.081 56.299 56.287 0.155 0.000 1.170 344 K CB -0.013 32.571 32.500 0.139 0.000 0.874 344 K HN 0.396 nan 8.250 nan 0.000 0.507 345 L N 1.058 122.377 121.223 0.159 0.000 2.344 345 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 345 L C -0.260 176.708 176.870 0.163 0.000 1.035 345 L CA -1.332 53.565 54.840 0.094 0.000 0.807 345 L CB 0.737 42.848 42.059 0.087 0.000 1.237 345 L HN -0.040 nan 8.230 nan 0.000 0.442 346 F N -1.107 118.953 119.950 0.182 0.000 2.603 346 F HA 0.840 5.367 4.527 -0.000 0.000 0.317 346 F C -0.210 175.713 175.800 0.206 0.000 1.066 346 F CA -0.889 57.215 58.000 0.174 0.000 0.941 346 F CB 1.378 40.469 39.000 0.152 0.000 1.291 346 F HN 0.423 nan 8.300 nan 0.000 0.472 347 T N -0.114 114.729 114.554 0.481 0.000 2.932 347 T HA 0.682 5.032 4.350 -0.000 0.000 0.289 347 T C -0.593 174.403 174.700 0.493 0.000 1.039 347 T CA -0.922 61.442 62.100 0.440 0.000 1.024 347 T CB 1.567 70.697 68.868 0.437 0.000 1.090 347 T HN 0.826 nan 8.240 nan 0.000 0.496 348 L N 1.975 123.471 121.223 0.455 0.000 2.397 348 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 348 L C 0.586 177.650 176.870 0.323 0.000 1.148 348 L CA -0.769 54.289 54.840 0.363 0.000 0.825 348 L CB 0.660 42.904 42.059 0.308 0.000 1.117 348 L HN 0.563 nan 8.230 nan 0.000 0.456 349 K N 1.982 122.516 120.400 0.223 0.000 2.221 349 K HA 0.458 4.778 4.320 -0.000 0.000 0.243 349 K C -0.826 175.810 176.600 0.060 0.000 0.968 349 K CA -0.857 55.540 56.287 0.183 0.000 0.846 349 K CB 2.264 34.856 32.500 0.153 0.000 1.141 349 K HN 0.178 nan 8.250 nan 0.000 0.434 350 V N 3.130 123.055 119.914 0.018 0.000 2.555 350 V HA 0.020 4.140 4.120 -0.000 0.000 0.286 350 V C 0.438 176.507 176.094 -0.042 0.000 1.044 350 V CA -0.146 62.117 62.300 -0.062 0.000 1.026 350 V CB 0.859 32.642 31.823 -0.065 0.000 0.981 350 V HN 0.496 nan 8.190 nan 0.000 0.480 351 Q N 3.165 122.916 119.800 -0.082 0.000 2.205 351 Q HA 0.312 4.652 4.340 -0.000 0.000 0.249 351 Q C -0.264 175.682 176.000 -0.090 0.000 0.948 351 Q CA -0.599 55.155 55.803 -0.081 0.000 0.895 351 Q CB 1.675 30.339 28.738 -0.124 0.000 1.249 351 Q HN 0.908 nan 8.270 nan 0.000 0.458 352 D N 0.642 120.996 120.400 -0.078 0.000 2.357 352 D HA 0.072 4.712 4.640 -0.000 0.000 0.242 352 D C -1.879 174.364 176.300 -0.095 0.000 1.153 352 D CA -1.450 52.507 54.000 -0.072 0.000 0.918 352 D CB 0.774 41.542 40.800 -0.053 0.000 1.181 352 D HN 0.094 nan 8.370 nan 0.000 0.435 353 P HA -0.205 nan 4.420 nan 0.000 0.218 353 P C 1.428 178.668 177.300 -0.099 0.000 1.146 353 P CA 1.569 64.617 63.100 -0.088 0.000 0.820 353 P CB 0.105 31.764 31.700 -0.067 0.000 0.778 354 K N -0.012 120.332 120.400 -0.093 0.000 1.985 354 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 354 K C 1.908 178.418 176.600 -0.151 0.000 1.047 354 K CA 1.551 57.779 56.287 -0.098 0.000 0.932 354 K CB -0.517 31.936 32.500 -0.078 0.000 0.716 354 K HN -0.047 nan 8.250 nan 0.000 0.439 355 I N 2.131 122.585 120.570 -0.193 0.000 2.335 355 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 355 I C 2.033 177.926 176.117 -0.374 0.000 1.129 355 I CA 1.411 62.506 61.300 -0.342 0.000 1.402 355 I CB -1.158 36.618 38.000 -0.372 0.000 1.069 355 I HN 0.338 nan 8.210 nan 0.000 0.424 356 D N 0.686 120.938 120.400 -0.247 0.000 2.084 356 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 356 D C 2.339 178.536 176.300 -0.172 0.000 0.990 356 D CA 1.151 55.028 54.000 -0.206 0.000 0.826 356 D CB -0.065 40.646 40.800 -0.148 0.000 0.971 356 D HN 0.234 nan 8.370 nan 0.000 0.453 357 R N 0.335 120.753 120.500 -0.136 0.000 2.073 357 R HA -0.117 4.222 4.340 -0.000 0.000 0.234 357 R C 2.424 178.659 176.300 -0.108 0.000 1.134 357 R CA 0.887 56.930 56.100 -0.096 0.000 0.952 357 R CB -0.295 29.960 30.300 -0.074 0.000 0.850 357 R HN 0.034 nan 8.270 nan 0.000 0.433 358 V N 1.018 120.838 119.914 -0.156 0.000 2.231 358 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 358 V C 2.576 178.553 176.094 -0.197 0.000 1.054 358 V CA 2.257 64.460 62.300 -0.162 0.000 1.015 358 V CB -0.680 31.015 31.823 -0.212 0.000 0.638 358 V HN 0.421 nan 8.190 nan 0.000 0.444 359 R N -0.246 120.043 120.500 -0.352 0.000 2.083 359 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 359 R C 2.328 178.561 176.300 -0.112 0.000 1.137 359 R CA 2.308 58.146 56.100 -0.436 0.000 0.951 359 R CB -0.594 29.381 30.300 -0.542 0.000 0.851 359 R HN 0.611 nan 8.270 nan 0.000 0.434 360 T N 0.265 114.795 114.554 -0.040 0.000 2.746 360 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 360 T C 1.879 176.662 174.700 0.139 0.000 1.039 360 T CA 1.457 63.612 62.100 0.092 0.000 1.142 360 T CB -0.206 68.686 68.868 0.041 0.000 0.866 360 T HN 0.287 nan 8.240 nan 0.000 0.444 361 R N 0.924 121.459 120.500 0.058 0.000 2.066 361 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 361 R C 2.727 179.085 176.300 0.096 0.000 1.131 361 R CA 1.298 57.432 56.100 0.057 0.000 0.955 361 R CB -0.647 29.662 30.300 0.015 0.000 0.851 361 R HN 0.385 nan 8.270 nan 0.000 0.432 362 A N 0.254 123.139 122.820 0.108 0.000 1.940 362 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 362 A C 1.999 179.787 177.584 0.340 0.000 1.176 362 A CA 1.380 53.532 52.037 0.192 0.000 0.631 362 A CB -1.051 18.053 19.000 0.174 0.000 0.814 362 A HN 0.681 nan 8.150 nan 0.000 0.446 363 W N 1.184 122.634 121.300 0.250 0.000 2.388 363 W HA -0.158 4.502 4.660 -0.000 0.000 0.294 363 W C 1.672 178.220 176.519 0.049 0.000 1.212 363 W CA 2.008 59.510 57.345 0.261 0.000 1.271 363 W CB -0.342 29.308 29.460 0.317 0.000 1.126 363 W HN 0.424 nan 8.180 nan 0.000 0.535 364 T N 0.479 115.082 114.554 0.082 0.000 2.833 364 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 364 T C 1.729 176.335 174.700 -0.156 0.000 1.054 364 T CA 1.772 63.828 62.100 -0.074 0.000 1.135 364 T CB -0.307 68.568 68.868 0.012 0.000 0.869 364 T HN 0.187 nan 8.240 nan 0.000 0.466 365 K N 1.067 121.415 120.400 -0.086 0.000 2.001 365 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 365 K C 2.225 178.714 176.600 -0.185 0.000 1.048 365 K CA 1.109 57.340 56.287 -0.093 0.000 0.932 365 K CB -0.408 32.079 32.500 -0.021 0.000 0.715 365 K HN 0.124 nan 8.250 nan 0.000 0.437 366 V N 1.942 121.716 119.914 -0.233 0.000 2.332 366 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 366 V C 2.401 178.131 176.094 -0.606 0.000 1.055 366 V CA 1.936 64.018 62.300 -0.363 0.000 1.038 366 V CB -0.458 31.126 31.823 -0.398 0.000 0.651 366 V HN 0.372 nan 8.190 nan 0.000 0.450 367 K N 0.013 119.881 120.400 -0.888 0.000 2.002 367 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 367 K C 2.454 178.739 176.600 -0.524 0.000 1.048 367 K CA 1.743 57.409 56.287 -1.035 0.000 0.930 367 K CB -0.359 31.513 32.500 -1.047 0.000 0.714 367 K HN 0.447 nan 8.250 nan 0.000 0.438 368 S N -0.091 115.402 115.700 -0.346 0.000 2.380 368 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 368 S C 1.013 175.520 174.600 -0.155 0.000 1.043 368 S CA 1.145 59.227 58.200 -0.197 0.000 1.038 368 S CB -0.130 62.986 63.200 -0.140 0.000 0.872 368 S HN 0.618 nan 8.310 nan 0.000 0.456 369 G N 0.000 108.699 108.800 -0.168 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925