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 1vqz_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKYIINHSN DTAFNIALEE YAFKHLLDED QIFLLWINKP SIIVGRHQNT DATA SEQUENCE IEEINRDYVR ENGIEVVRRI SGGGAVYHDL NNLNYTIISK EDENKAFDFK DATA SEQUENCE SFSTPVINTL AQLGVKAEFT GRNDLEIDGK KFCGNAQAYI NGRIXHHGCL DATA SEQUENCE LFDVDLSVLA NALKVSKDKF ESKGVKSVRA RVTNIINELP KKITVEKFRD DATA SEQUENCE LLLEYXKKEY PEXTEYVFSE EELAEINRIK DTKFGTWDWN YGKSPEFNVR DATA SEQUENCE RGIKFTSGKV EVFANVTESK IQDIKIYGDF FGIEDVAAVE DVLRGVKYER DATA SEQUENCE EDVLKALKTI DITRYFAGIS REEIAEAVVG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.288 175.328 -0.067 0.000 0.993 0 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 0 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 3 Y N -0.905 119.466 120.300 0.118 0.000 2.549 3 Y HA 0.876 5.429 4.550 0.005 0.000 0.339 3 Y C -0.340 175.597 175.900 0.062 0.000 1.053 3 Y CA -1.214 56.975 58.100 0.149 0.000 1.105 3 Y CB 1.196 39.800 38.460 0.241 0.000 1.258 3 Y HN 0.447 nan 8.280 nan 0.000 0.478 4 I N 3.235 123.904 120.570 0.165 0.000 2.509 4 I HA 0.386 4.559 4.170 0.005 0.000 0.293 4 I C -0.873 175.319 176.117 0.125 0.000 1.020 4 I CA -0.815 60.503 61.300 0.029 0.000 1.088 4 I CB 2.101 40.081 38.000 -0.033 0.000 1.267 4 I HN 0.577 nan 8.210 nan 0.000 0.430 5 I N 5.256 125.867 120.570 0.069 0.000 2.330 5 I HA 0.292 4.465 4.170 0.005 0.000 0.289 5 I C -0.533 175.540 176.117 -0.074 0.000 1.001 5 I CA -0.296 61.004 61.300 -0.002 0.000 1.193 5 I CB 1.211 39.193 38.000 -0.031 0.000 1.345 5 I HN 0.516 nan 8.210 nan 0.000 0.461 6 N N 4.918 123.585 118.700 -0.055 0.000 2.504 6 N HA 0.289 5.032 4.740 0.005 0.000 0.280 6 N C -0.376 175.203 175.510 0.116 0.000 1.052 6 N CA -0.488 52.582 53.050 0.034 0.000 0.887 6 N CB 0.805 39.344 38.487 0.086 0.000 1.323 6 N HN 0.473 nan 8.380 nan 0.000 0.509 7 H N 0.509 119.674 119.070 0.157 0.000 2.586 7 H HA 0.220 4.779 4.556 0.006 0.000 0.273 7 H C 0.388 175.792 175.328 0.126 0.000 0.997 7 H CA -0.329 55.801 56.048 0.136 0.000 1.177 7 H CB 0.721 30.541 29.762 0.098 0.000 1.471 7 H HN 0.439 nan 8.280 nan 0.000 0.538 8 S N 0.792 116.637 115.700 0.242 0.000 2.573 8 S HA -0.028 4.445 4.470 0.005 0.000 0.277 8 S C 1.064 175.792 174.600 0.213 0.000 1.346 8 S CA -0.401 57.903 58.200 0.172 0.000 1.034 8 S CB 0.447 63.736 63.200 0.150 0.000 0.879 8 S HN 0.441 nan 8.310 nan 0.000 0.528 9 N N 1.922 120.716 118.700 0.157 0.000 2.203 9 N HA 0.087 4.830 4.740 0.005 0.000 0.207 9 N C -0.818 174.785 175.510 0.155 0.000 1.130 9 N CA -0.146 53.002 53.050 0.164 0.000 0.861 9 N CB 0.119 38.677 38.487 0.117 0.000 1.005 9 N HN 0.615 nan 8.380 nan 0.000 0.507 10 D N 1.209 121.704 120.400 0.157 0.000 2.348 10 D HA 0.061 4.704 4.640 0.005 0.000 0.259 10 D C 0.851 177.263 176.300 0.187 0.000 1.296 10 D CA 0.264 54.355 54.000 0.153 0.000 0.931 10 D CB 0.846 41.718 40.800 0.120 0.000 1.067 10 D HN 0.039 nan 8.370 nan 0.000 0.503 11 T N 2.937 117.578 114.554 0.146 0.000 2.635 11 T HA -0.191 4.162 4.350 0.005 0.000 0.267 11 T C 1.818 176.568 174.700 0.083 0.000 1.040 11 T CA 1.830 64.006 62.100 0.127 0.000 1.156 11 T CB -0.106 68.813 68.868 0.086 0.000 0.863 11 T HN 0.571 nan 8.240 nan 0.000 0.430 12 A N 0.854 123.743 122.820 0.116 0.000 1.933 12 A HA -0.020 4.303 4.320 0.005 0.000 0.218 12 A C 2.037 179.650 177.584 0.049 0.000 1.175 12 A CA 1.424 53.536 52.037 0.124 0.000 0.628 12 A CB -0.957 18.161 19.000 0.197 0.000 0.814 12 A HN 0.496 nan 8.150 nan 0.000 0.444 13 F N 1.573 121.498 119.950 -0.041 0.000 2.102 13 F HA -0.199 4.332 4.527 0.007 0.000 0.298 13 F C 1.962 177.635 175.800 -0.211 0.000 1.105 13 F CA 2.067 60.006 58.000 -0.102 0.000 1.239 13 F CB -0.300 38.654 39.000 -0.077 0.000 0.991 13 F HN 0.205 nan 8.300 nan 0.000 0.474 14 N N 0.954 119.497 118.700 -0.262 0.000 2.120 14 N HA -0.168 4.576 4.740 0.005 0.000 0.188 14 N C 2.049 177.047 175.510 -0.854 0.000 1.024 14 N CA 1.935 54.656 53.050 -0.548 0.000 0.852 14 N CB -0.503 37.855 38.487 -0.215 0.000 1.003 14 N HN 0.391 nan 8.380 nan 0.000 0.424 15 I N 0.689 120.891 120.570 -0.615 0.000 2.353 15 I HA -0.159 4.014 4.170 0.005 0.000 0.248 15 I C 2.215 177.779 176.117 -0.923 0.000 1.119 15 I CA 0.681 61.538 61.300 -0.737 0.000 1.417 15 I CB -0.256 37.339 38.000 -0.674 0.000 1.078 15 I HN 0.047 nan 8.210 nan 0.000 0.421 16 A N 0.887 123.242 122.820 -0.775 0.000 1.908 16 A HA -0.231 4.093 4.320 0.005 0.000 0.218 16 A C 2.362 179.678 177.584 -0.446 0.000 1.181 16 A CA 1.584 53.370 52.037 -0.418 0.000 0.627 16 A CB -0.844 18.030 19.000 -0.211 0.000 0.818 16 A HN 0.465 nan 8.150 nan 0.000 0.445 17 L N -0.671 120.134 121.223 -0.697 0.000 2.056 17 L HA -0.166 4.177 4.340 0.005 0.000 0.207 17 L C 2.517 179.176 176.870 -0.351 0.000 1.078 17 L CA 2.192 56.653 54.840 -0.632 0.000 0.749 17 L CB -0.284 41.273 42.059 -0.836 0.000 0.901 17 L HN 0.632 nan 8.230 nan 0.000 0.433 18 E N -0.223 119.697 120.200 -0.467 0.000 2.072 18 E HA -0.318 4.036 4.350 0.005 0.000 0.191 18 E C 2.046 178.607 176.600 -0.066 0.000 0.985 18 E CA 1.501 57.733 56.400 -0.281 0.000 0.801 18 E CB -0.104 29.406 29.700 -0.318 0.000 0.750 18 E HN 0.594 nan 8.360 nan 0.000 0.452 19 E N -0.637 119.520 120.200 -0.072 0.000 2.110 19 E HA -0.232 4.121 4.350 0.005 0.000 0.193 19 E C 1.911 178.615 176.600 0.173 0.000 0.988 19 E CA 1.008 57.479 56.400 0.119 0.000 0.804 19 E CB -0.208 29.588 29.700 0.160 0.000 0.745 19 E HN 0.356 nan 8.360 nan 0.000 0.458 20 Y N 0.607 120.885 120.300 -0.038 0.000 2.181 20 Y HA -0.231 4.323 4.550 0.006 0.000 0.288 20 Y C 2.100 178.048 175.900 0.080 0.000 1.146 20 Y CA 1.807 59.880 58.100 -0.044 0.000 1.164 20 Y CB -0.463 37.817 38.460 -0.300 0.000 0.982 20 Y HN 0.143 nan 8.280 nan 0.000 0.515 21 A N -0.129 122.791 122.820 0.166 0.000 1.877 21 A HA -0.226 4.097 4.320 0.005 0.000 0.216 21 A C 2.149 179.788 177.584 0.091 0.000 1.186 21 A CA 1.673 53.773 52.037 0.106 0.000 0.620 21 A CB -1.479 17.591 19.000 0.118 0.000 0.822 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 F N 0.733 120.647 119.950 -0.060 0.000 2.102 22 F HA -0.109 4.421 4.527 0.005 0.000 0.298 22 F C 1.950 177.677 175.800 -0.122 0.000 1.105 22 F CA 2.124 60.076 58.000 -0.079 0.000 1.239 22 F CB -0.284 38.669 39.000 -0.079 0.000 0.991 22 F HN 0.185 nan 8.300 nan 0.000 0.474 23 K N -1.981 118.320 120.400 -0.166 0.000 2.334 23 K HA 0.052 4.375 4.320 0.005 0.000 0.195 23 K C 1.578 177.878 176.600 -0.500 0.000 1.045 23 K CA 0.506 56.529 56.287 -0.440 0.000 1.004 23 K CB 0.168 32.426 32.500 -0.403 0.000 0.837 23 K HN 0.377 nan 8.250 nan 0.000 0.510 24 H N -0.415 118.383 119.070 -0.453 0.000 3.017 24 H HA 0.205 4.764 4.556 0.006 0.000 0.255 24 H C 0.487 175.526 175.328 -0.481 0.000 0.990 24 H CA 0.132 55.821 56.048 -0.599 0.000 1.205 24 H CB 0.854 29.838 29.762 -1.297 0.000 1.460 24 H HN -0.045 nan 8.280 nan 0.000 0.478 25 L N 2.799 123.854 121.223 -0.279 0.000 2.796 25 L HA 0.144 4.487 4.340 0.005 0.000 0.235 25 L C 1.076 177.843 176.870 -0.171 0.000 1.344 25 L CA -0.059 54.644 54.840 -0.228 0.000 1.245 25 L CB 0.022 41.897 42.059 -0.307 0.000 1.556 25 L HN 0.109 nan 8.230 nan 0.000 0.423 26 L N -0.499 120.632 121.223 -0.153 0.000 2.465 26 L HA -0.079 4.264 4.340 0.005 0.000 0.224 26 L C 1.227 178.047 176.870 -0.083 0.000 1.145 26 L CA 0.543 55.309 54.840 -0.125 0.000 0.834 26 L CB -0.167 41.807 42.059 -0.143 0.000 0.944 26 L HN 0.452 nan 8.230 nan 0.000 0.451 27 D N -0.212 120.147 120.400 -0.069 0.000 2.340 27 D HA 0.006 4.649 4.640 0.005 0.000 0.220 27 D C 0.405 176.680 176.300 -0.041 0.000 1.039 27 D CA 0.599 54.575 54.000 -0.039 0.000 0.866 27 D CB 0.305 41.101 40.800 -0.006 0.000 0.913 27 D HN 0.253 nan 8.370 nan 0.000 0.523 28 E N 1.003 121.159 120.200 -0.073 0.000 2.129 28 E HA 0.122 4.475 4.350 0.005 0.000 0.268 28 E C 0.253 176.817 176.600 -0.059 0.000 0.900 28 E CA -0.310 56.045 56.400 -0.075 0.000 0.755 28 E CB 1.825 31.443 29.700 -0.137 0.000 1.117 28 E HN -0.074 nan 8.360 nan 0.000 0.410 29 D N 1.599 121.970 120.400 -0.050 0.000 2.224 29 D HA -0.072 4.571 4.640 0.005 0.000 0.205 29 D C -0.095 176.189 176.300 -0.027 0.000 0.965 29 D CA 1.155 55.136 54.000 -0.032 0.000 0.852 29 D CB 0.439 41.217 40.800 -0.036 0.000 0.947 29 D HN 0.303 nan 8.370 nan 0.000 0.494 30 Q N -0.392 119.356 119.800 -0.088 0.000 2.289 30 Q HA 0.584 4.927 4.340 0.005 0.000 0.270 30 Q C -0.959 175.000 176.000 -0.068 0.000 1.038 30 Q CA -0.092 55.631 55.803 -0.133 0.000 0.812 30 Q CB 3.066 31.440 28.738 -0.607 0.000 1.300 30 Q HN -0.045 nan 8.270 nan 0.000 0.427 31 I N 2.101 122.760 120.570 0.148 0.000 2.569 31 I HA 0.549 4.722 4.170 0.005 0.000 0.290 31 I C -1.371 174.993 176.117 0.412 0.000 1.088 31 I CA -0.973 60.441 61.300 0.190 0.000 1.047 31 I CB 1.580 39.631 38.000 0.085 0.000 1.237 31 I HN 0.497 nan 8.210 nan 0.000 0.421 32 F N 8.000 128.092 119.950 0.237 0.000 2.529 32 F HA 0.833 5.363 4.527 0.006 0.000 0.320 32 F C -1.452 174.490 175.800 0.237 0.000 1.118 32 F CA -0.830 57.326 58.000 0.259 0.000 0.915 32 F CB 1.453 40.648 39.000 0.325 0.000 1.161 32 F HN 0.298 nan 8.300 nan 0.000 0.445 33 L N 4.703 125.591 121.223 -0.557 0.000 2.518 33 L HA 0.753 5.096 4.340 0.005 0.000 0.257 33 L C -2.142 174.470 176.870 -0.430 0.000 0.980 33 L CA -1.114 53.457 54.840 -0.447 0.000 0.837 33 L CB 2.369 44.416 42.059 -0.021 0.000 1.410 33 L HN 0.562 nan 8.230 nan 0.000 0.410 34 L N 2.588 123.702 121.223 -0.182 0.000 2.346 34 L HA 0.749 5.092 4.340 0.005 0.000 0.276 34 L C -1.038 176.004 176.870 0.286 0.000 1.006 34 L CA -0.295 54.555 54.840 0.016 0.000 0.817 34 L CB 1.859 43.927 42.059 0.015 0.000 1.272 34 L HN 0.775 nan 8.230 nan 0.000 0.421 35 W N 2.831 124.143 121.300 0.019 0.000 2.989 35 W HA 0.696 5.359 4.660 0.004 0.000 0.344 35 W C -2.164 174.394 176.519 0.064 0.000 1.233 35 W CA -0.945 56.434 57.345 0.056 0.000 1.187 35 W CB 1.146 30.628 29.460 0.037 0.000 1.443 35 W HN 0.238 nan 8.180 nan 0.000 0.573 36 I N 2.752 123.507 120.570 0.309 0.000 2.534 36 I HA 0.227 4.401 4.170 0.005 0.000 0.288 36 I C -0.740 175.522 176.117 0.241 0.000 1.077 36 I CA -0.752 60.637 61.300 0.147 0.000 1.051 36 I CB 1.950 40.012 38.000 0.103 0.000 1.234 36 I HN 0.204 nan 8.210 nan 0.000 0.425 37 N N 5.885 124.696 118.700 0.185 0.000 2.473 37 N HA 0.277 5.021 4.740 0.005 0.000 0.291 37 N C -0.550 175.021 175.510 0.102 0.000 1.083 37 N CA -0.684 52.480 53.050 0.189 0.000 0.951 37 N CB 1.869 40.472 38.487 0.193 0.000 1.164 37 N HN 0.563 nan 8.380 nan 0.000 0.480 38 K N 0.864 121.320 120.400 0.093 0.000 2.344 38 K HA 0.204 4.527 4.320 0.005 0.000 0.260 38 K C -2.446 174.169 176.600 0.025 0.000 0.988 38 K CA -0.975 55.349 56.287 0.062 0.000 0.909 38 K CB -0.512 32.031 32.500 0.072 0.000 0.968 38 K HN 0.181 nan 8.250 nan 0.000 0.505 39 P HA -0.048 nan 4.420 nan 0.000 0.258 39 P C -1.241 176.083 177.300 0.041 0.000 1.172 39 P CA 0.637 63.744 63.100 0.011 0.000 0.762 39 P CB 0.481 32.286 31.700 0.175 0.000 0.764 40 S N 3.175 118.842 115.700 -0.055 0.000 2.533 40 S HA 0.469 4.942 4.470 0.005 0.000 0.271 40 S C -0.762 173.863 174.600 0.042 0.000 1.143 40 S CA -0.611 57.588 58.200 -0.001 0.000 0.891 40 S CB 1.085 64.231 63.200 -0.090 0.000 1.105 40 S HN 0.179 nan 8.310 nan 0.000 0.468 41 I N 3.287 123.920 120.570 0.106 0.000 2.304 41 I HA 0.368 4.542 4.170 0.005 0.000 0.291 41 I C -0.634 175.464 176.117 -0.031 0.000 1.018 41 I CA -0.496 60.861 61.300 0.096 0.000 1.260 41 I CB 0.702 38.778 38.000 0.127 0.000 1.390 41 I HN 0.505 nan 8.210 nan 0.000 0.475 42 I N 7.672 128.187 120.570 -0.092 0.000 2.321 42 I HA 0.285 4.458 4.170 0.005 0.000 0.291 42 I C 0.319 176.390 176.117 -0.076 0.000 0.998 42 I CA -0.689 60.527 61.300 -0.140 0.000 1.227 42 I CB 1.474 39.296 38.000 -0.297 0.000 1.368 42 I HN 0.249 nan 8.210 nan 0.000 0.466 43 V N 3.234 123.093 119.914 -0.091 0.000 2.612 43 V HA 0.915 5.038 4.120 0.005 0.000 0.301 43 V C 0.607 176.639 176.094 -0.104 0.000 1.046 43 V CA -0.629 61.606 62.300 -0.108 0.000 0.946 43 V CB 1.239 32.959 31.823 -0.171 0.000 1.003 43 V HN 0.802 nan 8.190 nan 0.000 0.459 44 G N 2.056 110.793 108.800 -0.105 0.000 2.544 44 G HA2 0.208 4.171 3.960 0.005 0.000 0.242 44 G HA3 0.208 4.171 3.960 0.005 0.000 0.242 44 G C 0.564 175.338 174.900 -0.210 0.000 1.247 44 G CA 0.039 45.068 45.100 -0.118 0.000 0.840 44 G HN 1.135 nan 8.290 nan 0.000 0.578 45 R N -0.359 119.988 120.500 -0.255 0.000 2.154 45 R HA -0.165 4.178 4.340 0.005 0.000 0.248 45 R C 0.928 176.863 176.300 -0.608 0.000 1.155 45 R CA 1.614 57.455 56.100 -0.431 0.000 0.979 45 R CB -0.065 29.945 30.300 -0.483 0.000 0.869 45 R HN 0.684 nan 8.270 nan 0.000 0.452 46 H N -0.753 118.170 119.070 -0.246 0.000 2.784 46 H HA 0.222 4.781 4.556 0.006 0.000 0.273 46 H C -0.085 175.162 175.328 -0.136 0.000 1.112 46 H CA -0.251 55.644 56.048 -0.255 0.000 1.162 46 H CB 0.325 29.919 29.762 -0.279 0.000 1.586 46 H HN 0.279 nan 8.280 nan 0.000 0.548 47 Q N 1.428 121.196 119.800 -0.054 0.000 2.392 47 Q HA 0.012 4.355 4.340 0.005 0.000 0.262 47 Q C 0.421 176.508 176.000 0.145 0.000 1.003 47 Q CA -0.109 55.708 55.803 0.023 0.000 0.888 47 Q CB 0.987 29.682 28.738 -0.072 0.000 1.260 47 Q HN 0.079 nan 8.270 nan 0.000 0.435 48 N N 1.384 120.198 118.700 0.190 0.000 2.807 48 N HA 0.023 4.767 4.740 0.005 0.000 0.259 48 N C 0.160 175.660 175.510 -0.016 0.000 1.149 48 N CA 0.146 53.242 53.050 0.077 0.000 1.042 48 N CB 0.466 38.909 38.487 -0.073 0.000 1.367 48 N HN 0.471 nan 8.380 nan 0.000 0.516 49 T N 2.148 116.640 114.554 -0.102 0.000 2.665 49 T HA -0.198 4.155 4.350 0.005 0.000 0.268 49 T C 1.760 176.439 174.700 -0.034 0.000 1.035 49 T CA 0.990 62.957 62.100 -0.222 0.000 1.151 49 T CB -0.085 68.406 68.868 -0.628 0.000 0.862 49 T HN 0.447 nan 8.240 nan 0.000 0.438 50 I N 1.189 121.832 120.570 0.121 0.000 2.454 50 I HA -0.092 4.081 4.170 0.005 0.000 0.254 50 I C 1.861 178.069 176.117 0.151 0.000 1.156 50 I CA 1.406 62.863 61.300 0.261 0.000 1.433 50 I CB -0.254 37.901 38.000 0.257 0.000 1.082 50 I HN 0.069 nan 8.210 nan 0.000 0.432 51 E N 0.126 120.380 120.200 0.089 0.000 2.479 51 E HA 0.003 4.356 4.350 0.005 0.000 0.193 51 E C 1.453 178.091 176.600 0.062 0.000 1.049 51 E CA 0.245 56.696 56.400 0.084 0.000 0.870 51 E CB 0.143 29.899 29.700 0.094 0.000 0.944 51 E HN 0.551 nan 8.360 nan 0.000 0.492 52 E N -0.233 119.993 120.200 0.043 0.000 2.399 52 E HA 0.125 4.479 4.350 0.005 0.000 0.205 52 E C 0.704 177.320 176.600 0.027 0.000 0.906 52 E CA -0.007 56.401 56.400 0.015 0.000 0.998 52 E CB 1.100 30.790 29.700 -0.018 0.000 1.002 52 E HN 0.081 nan 8.360 nan 0.000 0.501 53 I N 2.759 123.366 120.570 0.061 0.000 2.353 53 I HA 0.131 4.305 4.170 0.005 0.000 0.293 53 I C 0.537 176.723 176.117 0.114 0.000 0.992 53 I CA -0.680 60.675 61.300 0.092 0.000 1.268 53 I CB 0.734 38.817 38.000 0.137 0.000 1.387 53 I HN -0.131 nan 8.210 nan 0.000 0.478 54 N N 6.532 125.292 118.700 0.101 0.000 2.466 54 N HA 0.018 4.761 4.740 0.005 0.000 0.263 54 N C 1.306 176.919 175.510 0.171 0.000 1.178 54 N CA 0.198 53.319 53.050 0.117 0.000 0.983 54 N CB 0.170 38.707 38.487 0.084 0.000 1.331 54 N HN 0.528 nan 8.380 nan 0.000 0.500 55 R N 2.747 123.340 120.500 0.156 0.000 2.133 55 R HA -0.216 4.127 4.340 0.005 0.000 0.245 55 R C 0.292 176.673 176.300 0.134 0.000 1.137 55 R CA 2.184 58.374 56.100 0.151 0.000 0.947 55 R CB 0.113 30.483 30.300 0.116 0.000 0.865 55 R HN 0.469 nan 8.270 nan 0.000 0.437 56 D N -1.034 119.440 120.400 0.123 0.000 2.149 56 D HA -0.147 4.496 4.640 0.005 0.000 0.201 56 D C 1.551 177.924 176.300 0.123 0.000 0.972 56 D CA 0.940 55.002 54.000 0.103 0.000 0.835 56 D CB -0.361 40.493 40.800 0.091 0.000 0.966 56 D HN 0.333 nan 8.370 nan 0.000 0.476 57 Y N 1.549 121.875 120.300 0.044 0.000 2.145 57 Y HA -0.222 4.333 4.550 0.008 0.000 0.286 57 Y C 2.239 178.170 175.900 0.051 0.000 1.145 57 Y CA 1.594 59.717 58.100 0.038 0.000 1.148 57 Y CB -0.265 38.210 38.460 0.026 0.000 0.981 57 Y HN -0.064 nan 8.280 nan 0.000 0.507 58 V N -0.991 119.036 119.914 0.187 0.000 2.515 58 V HA -0.163 3.961 4.120 0.005 0.000 0.250 58 V C 2.188 178.303 176.094 0.035 0.000 1.058 58 V CA 1.810 64.179 62.300 0.115 0.000 1.064 58 V CB -0.652 31.289 31.823 0.197 0.000 0.675 58 V HN 0.316 nan 8.190 nan 0.000 0.461 59 R N 0.362 120.889 120.500 0.045 0.000 2.062 59 R HA -0.065 4.278 4.340 0.005 0.000 0.229 59 R C 2.466 178.754 176.300 -0.020 0.000 1.128 59 R CA 1.904 58.020 56.100 0.028 0.000 0.960 59 R CB -0.389 29.935 30.300 0.041 0.000 0.855 59 R HN 0.623 nan 8.270 nan 0.000 0.432 60 E N 0.385 120.551 120.200 -0.056 0.000 2.118 60 E HA -0.146 4.208 4.350 0.005 0.000 0.195 60 E C 1.260 177.786 176.600 -0.124 0.000 0.992 60 E CA 1.000 57.349 56.400 -0.084 0.000 0.804 60 E CB 0.009 29.649 29.700 -0.101 0.000 0.741 60 E HN 0.311 nan 8.360 nan 0.000 0.458 61 N N -0.673 117.902 118.700 -0.209 0.000 2.280 61 N HA 0.030 4.773 4.740 0.005 0.000 0.192 61 N C 0.618 176.084 175.510 -0.074 0.000 1.109 61 N CA 0.797 53.726 53.050 -0.203 0.000 0.855 61 N CB 1.443 39.666 38.487 -0.441 0.000 0.974 61 N HN 0.223 nan 8.380 nan 0.000 0.482 62 G N 1.600 110.382 108.800 -0.029 0.000 2.176 62 G HA2 -0.271 3.692 3.960 0.005 0.000 0.252 62 G HA3 -0.271 3.692 3.960 0.005 0.000 0.252 62 G C -0.003 174.932 174.900 0.058 0.000 1.024 62 G CA -0.149 44.964 45.100 0.022 0.000 0.755 62 G HN 0.321 nan 8.290 nan 0.000 0.507 63 I N 1.121 121.736 120.570 0.075 0.000 2.371 63 I HA 0.229 4.402 4.170 0.005 0.000 0.290 63 I C 0.569 176.764 176.117 0.129 0.000 1.028 63 I CA -0.830 60.550 61.300 0.133 0.000 1.345 63 I CB 0.798 38.916 38.000 0.196 0.000 1.407 63 I HN 0.046 nan 8.210 nan 0.000 0.501 64 E N 5.629 125.898 120.200 0.115 0.000 2.398 64 E HA 0.185 4.538 4.350 0.005 0.000 0.263 64 E C -0.658 176.008 176.600 0.110 0.000 1.046 64 E CA -0.144 56.324 56.400 0.112 0.000 0.908 64 E CB 1.487 31.242 29.700 0.092 0.000 0.963 64 E HN 0.214 nan 8.360 nan 0.000 0.431 65 V N 3.062 123.050 119.914 0.123 0.000 2.407 65 V HA 0.290 4.413 4.120 0.005 0.000 0.291 65 V C -0.233 175.893 176.094 0.053 0.000 1.018 65 V CA -0.703 61.641 62.300 0.073 0.000 0.842 65 V CB 1.698 33.574 31.823 0.088 0.000 0.996 65 V HN 0.349 nan 8.190 nan 0.000 0.426 66 V N 4.835 124.760 119.914 0.018 0.000 2.638 66 V HA 0.525 4.648 4.120 0.005 0.000 0.306 66 V C -0.023 176.100 176.094 0.048 0.000 1.052 66 V CA -0.908 61.446 62.300 0.090 0.000 0.885 66 V CB 2.251 34.166 31.823 0.154 0.000 0.999 66 V HN 0.859 nan 8.190 nan 0.000 0.424 67 R N 4.127 124.671 120.500 0.073 0.000 2.265 67 R HA 0.470 4.813 4.340 0.005 0.000 0.314 67 R C 0.367 176.905 176.300 0.396 0.000 1.053 67 R CA -0.520 55.575 56.100 -0.009 0.000 0.931 67 R CB 0.755 30.736 30.300 -0.533 0.000 1.024 67 R HN 0.907 nan 8.270 nan 0.000 0.457 68 R N 4.089 124.733 120.500 0.239 0.000 2.541 68 R HA 0.241 4.584 4.340 0.005 0.000 0.263 68 R C 1.078 177.616 176.300 0.397 0.000 1.112 68 R CA -0.560 55.739 56.100 0.331 0.000 1.170 68 R CB 0.298 30.696 30.300 0.163 0.000 1.167 68 R HN 0.775 nan 8.270 nan 0.000 0.582 69 I N -1.763 119.038 120.570 0.385 0.000 3.875 69 I HA 0.178 4.352 4.170 0.005 0.000 0.329 69 I C -0.261 175.963 176.117 0.180 0.000 1.295 69 I CA -0.614 60.880 61.300 0.324 0.000 1.129 69 I CB 0.225 38.421 38.000 0.326 0.000 1.008 69 I HN 0.565 nan 8.210 nan 0.000 0.413 70 S N 0.253 116.067 115.700 0.190 0.000 2.681 70 S HA 0.798 5.272 4.470 0.005 0.000 0.299 70 S C 0.484 175.131 174.600 0.078 0.000 1.113 70 S CA -0.311 57.985 58.200 0.160 0.000 1.013 70 S CB 1.493 64.903 63.200 0.349 0.000 1.076 70 S HN 0.268 nan 8.310 nan 0.000 0.534 71 G N -0.567 108.266 108.800 0.054 0.000 2.553 71 G HA2 0.595 4.558 3.960 0.005 0.000 0.278 71 G HA3 0.595 4.558 3.960 0.005 0.000 0.278 71 G C 0.635 175.663 174.900 0.213 0.000 1.349 71 G CA -0.191 44.904 45.100 -0.009 0.000 1.037 71 G HN 1.880 nan 8.290 nan 0.000 0.508 72 G N -2.016 106.856 108.800 0.120 0.000 2.512 72 G HA2 0.427 4.390 3.960 0.005 0.000 0.210 72 G HA3 0.427 4.390 3.960 0.005 0.000 0.210 72 G C 0.392 175.287 174.900 -0.009 0.000 1.295 72 G CA 0.086 45.255 45.100 0.114 0.000 0.934 72 G HN 1.760 nan 8.290 nan 0.000 0.554 73 G N -0.772 108.028 108.800 0.001 0.000 2.671 73 G HA2 0.840 4.803 3.960 0.005 0.000 0.275 73 G HA3 0.840 4.803 3.960 0.005 0.000 0.275 73 G C 0.389 175.277 174.900 -0.021 0.000 1.368 73 G CA 0.560 45.648 45.100 -0.021 0.000 1.044 73 G HN 2.096 nan 8.290 nan 0.000 0.543 74 A N -1.197 121.613 122.820 -0.017 0.000 2.363 74 A HA 0.614 4.937 4.320 0.005 0.000 0.270 74 A C -0.477 177.126 177.584 0.032 0.000 1.121 74 A CA -0.237 51.798 52.037 -0.003 0.000 0.800 74 A CB 0.788 19.786 19.000 -0.003 0.000 1.052 74 A HN 0.861 nan 8.150 nan 0.000 0.493 75 V N 2.253 122.204 119.914 0.062 0.000 2.656 75 V HA 0.268 4.391 4.120 0.005 0.000 0.307 75 V C -1.011 175.227 176.094 0.239 0.000 1.051 75 V CA -0.561 61.817 62.300 0.130 0.000 0.893 75 V CB 1.648 33.551 31.823 0.133 0.000 0.999 75 V HN 0.811 nan 8.190 nan 0.000 0.426 76 Y N 3.866 124.245 120.300 0.132 0.000 2.327 76 Y HA 0.595 5.147 4.550 0.004 0.000 0.336 76 Y C -0.072 175.974 175.900 0.244 0.000 1.035 76 Y CA -0.175 58.024 58.100 0.164 0.000 1.165 76 Y CB 0.468 38.983 38.460 0.092 0.000 1.181 76 Y HN 0.707 nan 8.280 nan 0.000 0.494 77 H N 3.782 122.457 119.070 -0.659 0.000 2.492 77 H HA 0.419 4.978 4.556 0.005 0.000 0.345 77 H C -0.581 174.210 175.328 -0.894 0.000 1.136 77 H CA -0.746 54.950 56.048 -0.587 0.000 1.202 77 H CB 1.384 30.961 29.762 -0.308 0.000 1.524 77 H HN 0.732 nan 8.280 nan 0.000 0.506 78 D N 0.443 120.614 120.400 -0.381 0.000 2.744 78 D HA 0.094 4.737 4.640 0.005 0.000 0.304 78 D C 0.477 176.751 176.300 -0.044 0.000 1.179 78 D CA -0.795 53.092 54.000 -0.189 0.000 1.024 78 D CB 0.534 41.298 40.800 -0.060 0.000 1.453 78 D HN 0.393 nan 8.370 nan 0.000 0.529 79 L N -0.532 120.701 121.223 0.018 0.000 2.549 79 L HA 0.037 4.380 4.340 0.005 0.000 0.229 79 L C 0.924 177.820 176.870 0.044 0.000 1.158 79 L CA 0.667 55.530 54.840 0.038 0.000 0.842 79 L CB -0.485 41.605 42.059 0.051 0.000 0.952 79 L HN 0.320 nan 8.230 nan 0.000 0.452 80 N N -0.050 118.686 118.700 0.060 0.000 2.234 80 N HA 0.034 4.777 4.740 0.005 0.000 0.227 80 N C -0.204 175.368 175.510 0.104 0.000 1.151 80 N CA 0.055 53.174 53.050 0.115 0.000 0.865 80 N CB 0.284 38.874 38.487 0.172 0.000 1.066 80 N HN 0.219 nan 8.380 nan 0.000 0.515 81 N N 1.087 119.788 118.700 0.002 0.000 2.444 81 N HA 0.217 4.960 4.740 0.005 0.000 0.262 81 N C -1.324 174.124 175.510 -0.103 0.000 0.974 81 N CA -0.536 52.465 53.050 -0.082 0.000 0.933 81 N CB 0.855 39.186 38.487 -0.259 0.000 1.137 81 N HN -0.070 nan 8.380 nan 0.000 0.498 82 L N 3.720 124.926 121.223 -0.028 0.000 2.262 82 L HA 0.513 4.856 4.340 0.005 0.000 0.288 82 L C -0.820 175.976 176.870 -0.123 0.000 1.035 82 L CA -0.389 54.439 54.840 -0.021 0.000 0.820 82 L CB 0.268 42.426 42.059 0.165 0.000 1.204 82 L HN 0.587 nan 8.230 nan 0.000 0.424 83 N N 4.016 122.462 118.700 -0.425 0.000 2.529 83 N HA 0.471 5.214 4.740 0.005 0.000 0.278 83 N C -1.413 173.770 175.510 -0.545 0.000 1.146 83 N CA -0.173 52.421 53.050 -0.761 0.000 0.980 83 N CB 0.803 38.262 38.487 -1.714 0.000 1.124 83 N HN 0.572 nan 8.380 nan 0.000 0.458 84 Y N -1.758 118.327 120.300 -0.358 0.000 2.536 84 Y HA 0.746 5.299 4.550 0.005 0.000 0.347 84 Y C -0.966 174.889 175.900 -0.075 0.000 1.000 84 Y CA -1.024 56.941 58.100 -0.224 0.000 1.051 84 Y CB 1.343 39.672 38.460 -0.219 0.000 1.259 84 Y HN 0.212 nan 8.280 nan 0.000 0.468 85 T N 4.670 119.270 114.554 0.077 0.000 2.937 85 T HA 0.561 4.914 4.350 0.005 0.000 0.297 85 T C -0.938 173.863 174.700 0.168 0.000 0.991 85 T CA -0.459 61.724 62.100 0.140 0.000 0.990 85 T CB 0.688 69.695 68.868 0.230 0.000 0.991 85 T HN 0.628 nan 8.240 nan 0.000 0.440 86 I N 4.250 124.923 120.570 0.171 0.000 2.420 86 I HA 0.484 4.657 4.170 0.005 0.000 0.282 86 I C -0.679 175.529 176.117 0.153 0.000 1.019 86 I CA -0.644 60.744 61.300 0.148 0.000 1.130 86 I CB 1.205 39.177 38.000 -0.046 0.000 1.262 86 I HN 0.465 nan 8.210 nan 0.000 0.454 87 I N 5.530 126.245 120.570 0.242 0.000 2.441 87 I HA 0.504 4.677 4.170 0.005 0.000 0.295 87 I C -0.138 176.173 176.117 0.323 0.000 0.994 87 I CA -0.168 61.261 61.300 0.216 0.000 1.144 87 I CB 2.018 40.126 38.000 0.179 0.000 1.314 87 I HN 0.609 nan 8.210 nan 0.000 0.445 88 S N 4.557 120.427 115.700 0.283 0.000 2.543 88 S HA 0.403 4.876 4.470 0.005 0.000 0.271 88 S C -0.822 173.894 174.600 0.194 0.000 1.148 88 S CA -1.102 57.256 58.200 0.262 0.000 0.914 88 S CB 1.605 65.007 63.200 0.338 0.000 1.096 88 S HN 0.616 nan 8.310 nan 0.000 0.471 89 K N 1.616 122.092 120.400 0.126 0.000 2.484 89 K HA 0.003 4.326 4.320 0.005 0.000 0.280 89 K C 0.144 176.817 176.600 0.122 0.000 1.013 89 K CA 0.068 56.410 56.287 0.091 0.000 1.029 89 K CB 0.347 32.874 32.500 0.046 0.000 0.902 89 K HN 0.804 nan 8.250 nan 0.000 0.481 90 E N 3.615 123.894 120.200 0.132 0.000 2.292 90 E HA -0.084 4.269 4.350 0.005 0.000 0.265 90 E C -1.187 175.479 176.600 0.110 0.000 1.093 90 E CA 0.076 56.570 56.400 0.158 0.000 0.922 90 E CB 0.469 30.298 29.700 0.214 0.000 1.001 90 E HN 0.472 nan 8.360 nan 0.000 0.444 91 D N 4.047 124.509 120.400 0.104 0.000 2.764 91 D HA -0.043 4.600 4.640 0.005 0.000 0.227 91 D C 0.741 177.088 176.300 0.077 0.000 1.347 91 D CA -0.445 53.601 54.000 0.077 0.000 0.953 91 D CB 1.101 41.941 40.800 0.065 0.000 1.476 91 D HN 0.572 nan 8.370 nan 0.000 0.585 92 E N 1.845 122.083 120.200 0.064 0.000 2.160 92 E HA -0.233 4.120 4.350 0.005 0.000 0.195 92 E C 0.978 177.610 176.600 0.054 0.000 0.991 92 E CA 1.595 58.029 56.400 0.057 0.000 0.810 92 E CB -0.778 28.949 29.700 0.045 0.000 0.742 92 E HN 0.487 nan 8.360 nan 0.000 0.466 93 N N 0.974 119.704 118.700 0.050 0.000 2.383 93 N HA 0.164 4.908 4.740 0.005 0.000 0.192 93 N C 0.684 176.226 175.510 0.054 0.000 1.141 93 N CA 0.893 53.970 53.050 0.045 0.000 0.851 93 N CB -0.147 38.361 38.487 0.035 0.000 0.976 93 N HN 0.510 nan 8.380 nan 0.000 0.465 94 K N -0.016 120.425 120.400 0.068 0.000 2.656 94 K HA 0.812 5.136 4.320 0.005 0.000 0.253 94 K C -1.236 175.435 176.600 0.118 0.000 1.002 94 K CA -0.021 56.316 56.287 0.083 0.000 0.880 94 K CB 0.589 33.128 32.500 0.064 0.000 1.232 94 K HN 0.986 nan 8.250 nan 0.000 0.456 95 A N 1.787 124.688 122.820 0.135 0.000 2.258 95 A HA 0.876 5.199 4.320 0.005 0.000 0.316 95 A C -1.211 176.513 177.584 0.234 0.000 1.279 95 A CA -0.578 51.552 52.037 0.156 0.000 0.876 95 A CB 0.060 19.122 19.000 0.103 0.000 1.170 95 A HN 1.452 nan 8.150 nan 0.000 0.520 96 F N 4.062 124.041 119.950 0.049 0.000 2.771 96 F HA 0.533 5.063 4.527 0.005 0.000 0.365 96 F C -1.006 174.824 175.800 0.051 0.000 1.169 96 F CA -0.829 57.186 58.000 0.024 0.000 1.093 96 F CB 1.209 40.198 39.000 -0.019 0.000 1.363 96 F HN 0.739 nan 8.300 nan 0.000 0.496 97 D N 3.281 123.493 120.400 -0.314 0.000 2.838 97 D HA 0.153 4.796 4.640 0.005 0.000 0.334 97 D C 0.389 176.472 176.300 -0.362 0.000 1.315 97 D CA -0.610 53.184 54.000 -0.344 0.000 0.917 97 D CB -0.083 40.531 40.800 -0.309 0.000 1.435 97 D HN 0.141 nan 8.370 nan 0.000 0.517 98 F N 1.060 120.619 119.950 -0.651 0.000 2.069 98 F HA -0.154 4.376 4.527 0.005 0.000 0.298 98 F C 2.303 177.987 175.800 -0.193 0.000 1.113 98 F CA 2.345 60.203 58.000 -0.236 0.000 1.214 98 F CB -0.452 38.508 39.000 -0.068 0.000 0.978 98 F HN 0.205 nan 8.300 nan 0.000 0.474 99 K N 0.205 120.412 120.400 -0.322 0.000 2.089 99 K HA -0.220 4.103 4.320 0.005 0.000 0.210 99 K C 2.461 178.742 176.600 -0.532 0.000 1.048 99 K CA 1.542 57.465 56.287 -0.607 0.000 0.926 99 K CB -1.601 30.688 32.500 -0.351 0.000 0.714 99 K HN 0.696 nan 8.250 nan 0.000 0.448 100 S N 0.051 115.566 115.700 -0.307 0.000 2.406 100 S HA -0.055 4.418 4.470 0.005 0.000 0.228 100 S C 1.824 176.326 174.600 -0.163 0.000 1.020 100 S CA 1.042 59.135 58.200 -0.179 0.000 0.965 100 S CB -0.533 62.657 63.200 -0.016 0.000 0.798 100 S HN 0.432 nan 8.310 nan 0.000 0.488 101 F N 3.823 123.523 119.950 -0.416 0.000 2.325 101 F HA 0.014 4.544 4.527 0.005 0.000 0.299 101 F C 2.502 178.024 175.800 -0.464 0.000 1.090 101 F CA 0.925 58.680 58.000 -0.408 0.000 1.392 101 F CB -0.692 38.070 39.000 -0.397 0.000 1.053 101 F HN 0.371 nan 8.300 nan 0.000 0.521 102 S N -1.333 113.942 115.700 -0.708 0.000 2.399 102 S HA -0.187 4.286 4.470 0.005 0.000 0.231 102 S C 2.014 176.263 174.600 -0.585 0.000 1.022 102 S CA 1.680 59.397 58.200 -0.804 0.000 0.983 102 S CB -1.183 61.440 63.200 -0.962 0.000 0.803 102 S HN 0.414 nan 8.310 nan 0.000 0.480 103 T N 3.545 117.810 114.554 -0.482 0.000 2.701 103 T HA 0.039 4.392 4.350 0.005 0.000 0.263 103 T C -0.630 173.785 174.700 -0.475 0.000 1.040 103 T CA 1.578 63.460 62.100 -0.362 0.000 1.147 103 T CB -1.359 67.369 68.868 -0.234 0.000 0.865 103 T HN 0.388 nan 8.240 nan 0.000 0.426 104 P HA -0.085 nan 4.420 nan 0.000 0.216 104 P C 1.618 178.373 177.300 -0.909 0.000 1.154 104 P CA 0.809 63.315 63.100 -0.990 0.000 0.865 104 P CB -0.256 31.169 31.700 -0.458 0.000 0.789 105 V N -0.427 119.014 119.914 -0.789 0.000 2.295 105 V HA -0.224 3.899 4.120 0.005 0.000 0.246 105 V C 2.367 178.288 176.094 -0.289 0.000 1.049 105 V CA 1.616 63.597 62.300 -0.532 0.000 1.024 105 V CB -1.172 30.326 31.823 -0.541 0.000 0.648 105 V HN 0.015 nan 8.190 nan 0.000 0.447 106 I N 0.863 121.264 120.570 -0.282 0.000 2.208 106 I HA -0.185 3.989 4.170 0.005 0.000 0.245 106 I C 2.256 178.269 176.117 -0.172 0.000 1.097 106 I CA 1.566 62.775 61.300 -0.151 0.000 1.363 106 I CB -1.594 36.324 38.000 -0.137 0.000 1.051 106 I HN 0.380 nan 8.210 nan 0.000 0.413 107 N N 0.346 118.865 118.700 -0.301 0.000 2.135 107 N HA -0.097 4.646 4.740 0.005 0.000 0.186 107 N C 1.861 177.247 175.510 -0.207 0.000 1.027 107 N CA 1.593 54.492 53.050 -0.253 0.000 0.849 107 N CB -0.644 37.653 38.487 -0.316 0.000 1.002 107 N HN 0.288 nan 8.380 nan 0.000 0.425 108 T N 2.150 116.497 114.554 -0.345 0.000 2.624 108 T HA -0.114 4.239 4.350 0.005 0.000 0.268 108 T C 2.087 176.786 174.700 -0.003 0.000 1.041 108 T CA 1.018 63.026 62.100 -0.153 0.000 1.159 108 T CB -0.441 68.283 68.868 -0.240 0.000 0.863 108 T HN 0.147 nan 8.240 nan 0.000 0.434 109 L N 0.532 121.762 121.223 0.012 0.000 2.083 109 L HA -0.073 4.270 4.340 0.005 0.000 0.209 109 L C 3.028 179.890 176.870 -0.012 0.000 1.083 109 L CA 1.143 56.002 54.840 0.033 0.000 0.752 109 L CB -0.643 41.403 42.059 -0.022 0.000 0.899 109 L HN 0.262 nan 8.230 nan 0.000 0.433 110 A N -0.795 122.005 122.820 -0.033 0.000 1.933 110 A HA -0.254 4.069 4.320 0.005 0.000 0.218 110 A C 2.279 179.860 177.584 -0.006 0.000 1.175 110 A CA 1.483 53.505 52.037 -0.025 0.000 0.628 110 A CB -0.543 18.439 19.000 -0.031 0.000 0.814 110 A HN 0.457 nan 8.150 nan 0.000 0.444 111 Q N -0.208 119.596 119.800 0.007 0.000 2.135 111 Q HA -0.135 4.208 4.340 0.005 0.000 0.204 111 Q C 1.513 177.529 176.000 0.027 0.000 0.981 111 Q CA 1.388 57.206 55.803 0.024 0.000 0.856 111 Q CB -0.179 28.585 28.738 0.044 0.000 0.902 111 Q HN 0.701 nan 8.270 nan 0.000 0.425 112 L N -0.714 120.528 121.223 0.032 0.000 2.612 112 L HA 0.146 4.489 4.340 0.005 0.000 0.230 112 L C 1.117 177.988 176.870 0.002 0.000 1.140 112 L CA 0.465 55.326 54.840 0.035 0.000 0.896 112 L CB 0.027 42.130 42.059 0.072 0.000 1.065 112 L HN 0.430 nan 8.230 nan 0.000 0.447 113 G N 0.343 109.138 108.800 -0.009 0.000 2.137 113 G HA2 -0.222 3.741 3.960 0.005 0.000 0.237 113 G HA3 -0.222 3.741 3.960 0.005 0.000 0.237 113 G C -0.090 174.785 174.900 -0.042 0.000 1.002 113 G CA -0.016 45.070 45.100 -0.022 0.000 0.702 113 G HN 0.126 nan 8.290 nan 0.000 0.515 114 V N -0.145 119.737 119.914 -0.053 0.000 2.487 114 V HA 0.830 4.953 4.120 0.005 0.000 0.298 114 V C 0.436 176.486 176.094 -0.073 0.000 1.028 114 V CA -0.261 61.988 62.300 -0.086 0.000 0.860 114 V CB 1.628 33.367 31.823 -0.139 0.000 0.991 114 V HN 0.779 nan 8.190 nan 0.000 0.427 115 K N 2.730 123.092 120.400 -0.064 0.000 2.268 115 K HA 0.860 5.183 4.320 0.005 0.000 0.276 115 K C -0.042 176.542 176.600 -0.027 0.000 1.080 115 K CA 0.208 56.473 56.287 -0.038 0.000 0.910 115 K CB 1.182 33.667 32.500 -0.025 0.000 1.163 115 K HN 1.196 nan 8.250 nan 0.000 0.465 116 A N 1.348 124.167 122.820 -0.002 0.000 2.311 116 A HA 0.923 5.246 4.320 0.005 0.000 0.334 116 A C 0.177 177.822 177.584 0.101 0.000 1.139 116 A CA 0.102 52.193 52.037 0.089 0.000 0.830 116 A CB 0.922 20.027 19.000 0.175 0.000 1.234 116 A HN 1.254 nan 8.150 nan 0.000 0.483 117 E N 0.086 120.371 120.200 0.143 0.000 2.314 117 E HA 0.562 4.915 4.350 0.005 0.000 0.272 117 E C -1.450 175.225 176.600 0.125 0.000 0.884 117 E CA -0.746 55.717 56.400 0.105 0.000 0.753 117 E CB 1.373 31.113 29.700 0.065 0.000 1.213 117 E HN 1.183 nan 8.360 nan 0.000 0.432 118 F N 2.331 122.260 119.950 -0.035 0.000 2.390 118 F HA 0.554 5.084 4.527 0.005 0.000 0.361 118 F C 0.383 176.173 175.800 -0.016 0.000 1.124 118 F CA -0.139 57.827 58.000 -0.056 0.000 1.149 118 F CB 1.526 40.459 39.000 -0.112 0.000 1.160 118 F HN 0.387 nan 8.300 nan 0.000 0.501 119 T N 5.334 119.607 114.554 -0.469 0.000 2.807 119 T HA 0.567 4.920 4.350 0.005 0.000 0.279 119 T C 0.575 175.004 174.700 -0.452 0.000 0.993 119 T CA 0.394 62.291 62.100 -0.338 0.000 0.970 119 T CB 0.612 69.384 68.868 -0.159 0.000 0.950 119 T HN 1.219 nan 8.240 nan 0.000 0.441 120 G N 3.680 112.293 108.800 -0.310 0.000 2.660 120 G HA2 -0.296 3.667 3.960 0.005 0.000 0.321 120 G HA3 -0.296 3.667 3.960 0.005 0.000 0.321 120 G C 0.826 175.509 174.900 -0.362 0.000 1.246 120 G CA 1.668 46.626 45.100 -0.237 0.000 1.000 120 G HN 1.298 nan 8.290 nan 0.000 0.550 121 R N -1.264 119.086 120.500 -0.251 0.000 2.350 121 R HA 0.377 4.720 4.340 0.005 0.000 0.199 121 R C 1.626 177.957 176.300 0.053 0.000 0.876 121 R CA 1.325 57.381 56.100 -0.074 0.000 1.062 121 R CB -0.206 30.115 30.300 0.036 0.000 1.263 121 R HN 0.630 nan 8.270 nan 0.000 0.641 122 N N 1.712 120.379 118.700 -0.056 0.000 2.299 122 N HA 0.149 4.892 4.740 0.005 0.000 0.246 122 N C -1.588 173.834 175.510 -0.146 0.000 1.254 122 N CA 0.298 53.282 53.050 -0.110 0.000 0.879 122 N CB 1.091 39.461 38.487 -0.196 0.000 1.214 122 N HN 0.695 nan 8.380 nan 0.000 0.510 123 D N -0.419 119.976 120.400 -0.008 0.000 2.654 123 D HA 0.360 5.003 4.640 0.005 0.000 0.231 123 D C -0.665 175.622 176.300 -0.023 0.000 1.239 123 D CA -0.454 53.540 54.000 -0.009 0.000 0.790 123 D CB 1.056 41.789 40.800 -0.111 0.000 1.480 123 D HN -0.157 nan 8.370 nan 0.000 0.442 124 L N -0.005 121.143 121.223 -0.125 0.000 2.334 124 L HA 0.645 4.988 4.340 0.005 0.000 0.272 124 L C 0.125 176.849 176.870 -0.243 0.000 1.020 124 L CA -0.797 53.903 54.840 -0.234 0.000 0.812 124 L CB 1.643 43.417 42.059 -0.474 0.000 1.264 124 L HN 0.369 nan 8.230 nan 0.000 0.439 125 E N 1.868 122.129 120.200 0.101 0.000 2.343 125 E HA 0.629 4.983 4.350 0.005 0.000 0.270 125 E C -1.413 175.410 176.600 0.371 0.000 0.895 125 E CA -0.728 55.814 56.400 0.236 0.000 0.767 125 E CB 3.214 32.968 29.700 0.089 0.000 1.248 125 E HN 0.372 nan 8.360 nan 0.000 0.440 126 I N 1.771 122.496 120.570 0.259 0.000 2.439 126 I HA 0.139 4.312 4.170 0.005 0.000 0.285 126 I C -0.699 175.436 176.117 0.029 0.000 1.021 126 I CA -0.431 60.909 61.300 0.067 0.000 1.091 126 I CB 1.674 39.608 38.000 -0.109 0.000 1.242 126 I HN 0.610 nan 8.210 nan 0.000 0.439 127 D N 5.395 125.802 120.400 0.012 0.000 2.686 127 D HA -0.199 4.444 4.640 0.005 0.000 0.235 127 D C 1.138 177.444 176.300 0.010 0.000 1.160 127 D CA 1.675 55.675 54.000 0.001 0.000 0.645 127 D CB -0.635 40.154 40.800 -0.018 0.000 1.039 127 D HN 1.119 nan 8.370 nan 0.000 0.423 128 G N -0.360 108.453 108.800 0.023 0.000 2.184 128 G HA2 -0.369 3.594 3.960 0.005 0.000 0.264 128 G HA3 -0.369 3.594 3.960 0.005 0.000 0.264 128 G C 0.309 175.224 174.900 0.025 0.000 0.975 128 G CA 0.734 45.845 45.100 0.018 0.000 0.642 128 G HN 0.610 nan 8.290 nan 0.000 0.536 129 K N 0.736 121.164 120.400 0.047 0.000 2.244 129 K HA 0.675 4.998 4.320 0.005 0.000 0.260 129 K C 0.283 176.954 176.600 0.118 0.000 0.951 129 K CA -0.030 56.290 56.287 0.056 0.000 0.826 129 K CB 1.472 33.995 32.500 0.039 0.000 1.108 129 K HN 0.372 nan 8.250 nan 0.000 0.433 130 K N 2.426 122.871 120.400 0.075 0.000 2.322 130 K HA 0.216 4.539 4.320 0.005 0.000 0.283 130 K C 0.101 176.777 176.600 0.127 0.000 1.042 130 K CA -0.137 56.180 56.287 0.050 0.000 0.958 130 K CB -0.465 32.020 32.500 -0.024 0.000 0.984 130 K HN 0.748 nan 8.250 nan 0.000 0.473 131 F N -1.330 118.626 119.950 0.010 0.000 2.746 131 F HA 0.448 4.978 4.527 0.005 0.000 0.320 131 F C 0.184 176.019 175.800 0.058 0.000 1.097 131 F CA -1.183 56.822 58.000 0.009 0.000 1.195 131 F CB -0.326 38.661 39.000 -0.021 0.000 1.056 131 F HN 0.450 nan 8.300 nan 0.000 0.562 132 C N 1.352 120.417 119.300 -0.391 0.000 2.686 132 C HA 0.872 5.335 4.460 0.005 0.000 0.318 132 C C -0.140 174.785 174.990 -0.108 0.000 1.160 132 C CA -0.212 58.683 59.018 -0.206 0.000 1.396 132 C CB 0.875 28.423 27.740 -0.320 0.000 1.924 132 C HN 0.768 nan 8.230 nan 0.000 0.471 133 G N 4.028 112.803 108.800 -0.042 0.000 2.723 133 G HA2 0.491 4.454 3.960 0.005 0.000 0.295 133 G HA3 0.491 4.454 3.960 0.005 0.000 0.295 133 G C -1.469 173.331 174.900 -0.168 0.000 1.464 133 G CA -0.301 44.725 45.100 -0.124 0.000 1.012 133 G HN 0.856 nan 8.290 nan 0.000 0.522 134 N N 0.648 119.142 118.700 -0.343 0.000 2.487 134 N HA 0.777 5.520 4.740 0.005 0.000 0.292 134 N C -0.199 175.134 175.510 -0.296 0.000 1.108 134 N CA -0.139 52.663 53.050 -0.413 0.000 0.956 134 N CB 1.781 39.637 38.487 -1.052 0.000 1.176 134 N HN 0.768 nan 8.380 nan 0.000 0.484 135 A N 1.784 124.513 122.820 -0.151 0.000 2.515 135 A HA 0.486 4.809 4.320 0.005 0.000 0.298 135 A C -1.271 176.345 177.584 0.053 0.000 1.059 135 A CA -0.663 51.319 52.037 -0.093 0.000 0.698 135 A CB 1.410 20.413 19.000 0.006 0.000 1.289 135 A HN 0.660 nan 8.150 nan 0.000 0.404 136 Q N 0.736 120.589 119.800 0.089 0.000 2.309 136 Q HA 0.728 5.071 4.340 0.005 0.000 0.264 136 Q C -0.718 175.317 176.000 0.057 0.000 1.008 136 Q CA -0.624 55.130 55.803 -0.081 0.000 0.853 136 Q CB 1.864 30.509 28.738 -0.154 0.000 1.314 136 Q HN 1.189 nan 8.270 nan 0.000 0.448 137 A N 3.235 125.982 122.820 -0.122 0.000 2.401 137 A HA 0.629 4.952 4.320 0.005 0.000 0.310 137 A C -2.184 175.500 177.584 0.166 0.000 1.075 137 A CA -0.474 51.560 52.037 -0.004 0.000 0.746 137 A CB 1.251 20.203 19.000 -0.079 0.000 1.277 137 A HN 0.751 nan 8.150 nan 0.000 0.425 138 Y N 2.887 123.262 120.300 0.125 0.000 2.354 138 Y HA 0.599 5.152 4.550 0.005 0.000 0.330 138 Y C -0.447 175.529 175.900 0.127 0.000 1.011 138 Y CA -0.973 57.218 58.100 0.153 0.000 1.099 138 Y CB 1.190 39.673 38.460 0.040 0.000 1.179 138 Y HN 0.856 nan 8.280 nan 0.000 0.442 139 I N 0.819 121.099 120.570 -0.484 0.000 3.474 139 I HA 0.725 4.898 4.170 0.005 0.000 0.294 139 I C 0.150 175.624 176.117 -1.071 0.000 1.185 139 I CA -1.009 59.912 61.300 -0.632 0.000 1.003 139 I CB 1.120 38.760 38.000 -0.600 0.000 1.327 139 I HN 0.745 nan 8.210 nan 0.000 0.541 140 N N 0.946 119.297 118.700 -0.582 0.000 2.440 140 N HA 0.386 5.129 4.740 0.005 0.000 0.265 140 N C 1.096 176.400 175.510 -0.344 0.000 1.239 140 N CA 0.233 53.048 53.050 -0.391 0.000 0.909 140 N CB -0.008 38.385 38.487 -0.157 0.000 1.066 140 N HN 1.494 nan 8.380 nan 0.000 0.474 141 G N -0.209 108.468 108.800 -0.204 0.000 2.168 141 G HA2 -0.261 3.702 3.960 0.005 0.000 0.263 141 G HA3 -0.261 3.702 3.960 0.005 0.000 0.263 141 G C 0.275 175.144 174.900 -0.051 0.000 0.977 141 G CA 0.880 45.953 45.100 -0.044 0.000 0.659 141 G HN 1.077 nan 8.290 nan 0.000 0.533 142 R N -0.590 119.804 120.500 -0.176 0.000 2.548 142 R HA 0.720 5.063 4.340 0.005 0.000 0.280 142 R C -0.371 176.036 176.300 0.179 0.000 1.061 142 R CA -0.862 55.234 56.100 -0.007 0.000 0.915 142 R CB 1.028 31.267 30.300 -0.101 0.000 1.210 142 R HN 0.174 nan 8.270 nan 0.000 0.442 146 H N 0.615 119.615 119.070 -0.118 0.000 2.980 146 H HA 0.835 5.395 4.556 0.005 0.000 0.367 146 H C -0.563 174.336 175.328 -0.715 0.000 1.206 146 H CA -0.968 54.810 56.048 -0.450 0.000 1.126 146 H CB 3.019 32.610 29.762 -0.285 0.000 1.838 146 H HN 0.802 nan 8.280 nan 0.000 0.552 147 G N -0.430 107.572 108.800 -1.329 0.000 2.341 147 G HA2 0.387 4.350 3.960 0.005 0.000 0.299 147 G HA3 0.387 4.350 3.960 0.005 0.000 0.299 147 G C -1.778 172.688 174.900 -0.723 0.000 1.274 147 G CA -0.520 44.036 45.100 -0.908 0.000 0.853 147 G HN 0.818 nan 8.290 nan 0.000 0.493 148 C N 0.043 119.209 119.300 -0.223 0.000 2.408 148 C HA 0.755 5.219 4.460 0.005 0.000 0.321 148 C C 0.020 175.082 174.990 0.120 0.000 1.245 148 C CA -0.457 58.473 59.018 -0.147 0.000 1.523 148 C CB 0.135 27.712 27.740 -0.272 0.000 2.178 148 C HN 0.593 nan 8.230 nan 0.000 0.488 149 L N 3.815 125.155 121.223 0.195 0.000 2.272 149 L HA 0.460 4.804 4.340 0.005 0.000 0.289 149 L C -0.348 176.648 176.870 0.210 0.000 1.032 149 L CA -0.224 54.794 54.840 0.297 0.000 0.810 149 L CB 0.795 43.138 42.059 0.473 0.000 1.205 149 L HN 0.533 nan 8.230 nan 0.000 0.422 150 L N 3.805 125.146 121.223 0.196 0.000 2.363 150 L HA 0.125 4.469 4.340 0.005 0.000 0.286 150 L C 0.522 177.453 176.870 0.101 0.000 1.106 150 L CA 0.112 55.024 54.840 0.120 0.000 0.859 150 L CB 0.235 42.347 42.059 0.088 0.000 1.223 150 L HN 0.639 nan 8.230 nan 0.000 0.446 151 F N 1.970 121.902 119.950 -0.029 0.000 2.243 151 F HA 0.077 4.607 4.527 0.005 0.000 0.287 151 F C 1.129 176.882 175.800 -0.078 0.000 1.067 151 F CA 0.818 58.755 58.000 -0.105 0.000 1.304 151 F CB 0.612 39.554 39.000 -0.098 0.000 1.087 151 F HN 0.463 nan 8.300 nan 0.000 0.513 152 D N 0.487 120.944 120.400 0.095 0.000 3.404 152 D HA 0.166 4.809 4.640 0.005 0.000 0.329 152 D C -1.184 175.162 176.300 0.077 0.000 1.421 152 D CA 0.089 54.099 54.000 0.017 0.000 0.742 152 D CB 0.106 40.940 40.800 0.057 0.000 1.290 152 D HN -0.116 nan 8.370 nan 0.000 0.600 153 V N 0.836 120.796 119.914 0.077 0.000 2.715 153 V HA 0.126 4.249 4.120 0.005 0.000 0.299 153 V C 0.806 176.978 176.094 0.130 0.000 1.054 153 V CA -0.316 62.054 62.300 0.118 0.000 1.077 153 V CB 1.175 33.062 31.823 0.107 0.000 0.972 153 V HN 0.257 nan 8.190 nan 0.000 0.484 154 D N 3.474 123.994 120.400 0.200 0.000 2.344 154 D HA 0.121 4.764 4.640 0.005 0.000 0.253 154 D C 0.796 177.160 176.300 0.105 0.000 1.255 154 D CA 0.155 54.237 54.000 0.137 0.000 0.894 154 D CB 0.701 41.585 40.800 0.140 0.000 1.067 154 D HN 0.474 nan 8.370 nan 0.000 0.492 155 L N 2.718 123.973 121.223 0.053 0.000 2.599 155 L HA -0.038 4.305 4.340 0.005 0.000 0.230 155 L C 2.061 178.912 176.870 -0.030 0.000 1.141 155 L CA 0.295 55.153 54.840 0.030 0.000 0.877 155 L CB -0.255 41.816 42.059 0.020 0.000 1.009 155 L HN 0.336 nan 8.230 nan 0.000 0.447 156 S N -1.830 113.836 115.700 -0.057 0.000 2.524 156 S HA 0.015 4.488 4.470 0.005 0.000 0.216 156 S C 1.630 176.138 174.600 -0.154 0.000 0.987 156 S CA 0.055 58.205 58.200 -0.082 0.000 0.909 156 S CB 0.055 63.225 63.200 -0.050 0.000 0.781 156 S HN 0.137 nan 8.310 nan 0.000 0.521 157 V N 1.535 121.286 119.914 -0.271 0.000 2.346 157 V HA 0.003 4.127 4.120 0.005 0.000 0.244 157 V C 2.384 178.254 176.094 -0.374 0.000 1.037 157 V CA 1.299 63.360 62.300 -0.397 0.000 1.029 157 V CB -0.850 30.441 31.823 -0.886 0.000 0.663 157 V HN 0.474 nan 8.190 nan 0.000 0.454 158 L N 1.353 122.385 121.223 -0.319 0.000 2.051 158 L HA -0.220 4.123 4.340 0.005 0.000 0.214 158 L C 2.417 179.196 176.870 -0.152 0.000 1.076 158 L CA 2.568 57.320 54.840 -0.146 0.000 0.758 158 L CB -0.838 41.206 42.059 -0.025 0.000 0.890 158 L HN 0.257 nan 8.230 nan 0.000 0.433 159 A N -1.011 121.712 122.820 -0.162 0.000 2.015 159 A HA -0.158 4.165 4.320 0.005 0.000 0.219 159 A C 1.999 179.444 177.584 -0.232 0.000 1.163 159 A CA 1.618 53.565 52.037 -0.151 0.000 0.646 159 A CB -0.638 18.292 19.000 -0.118 0.000 0.806 159 A HN 0.626 nan 8.150 nan 0.000 0.448 160 N N 0.217 118.690 118.700 -0.378 0.000 2.354 160 N HA 0.022 4.765 4.740 0.005 0.000 0.179 160 N C 1.589 176.579 175.510 -0.868 0.000 1.021 160 N CA 1.202 53.843 53.050 -0.682 0.000 0.887 160 N CB -0.276 37.638 38.487 -0.954 0.000 0.974 160 N HN 0.465 nan 8.380 nan 0.000 0.437 161 A N 0.348 122.849 122.820 -0.532 0.000 2.178 161 A HA 0.216 4.540 4.320 0.005 0.000 0.211 161 A C 0.906 178.467 177.584 -0.038 0.000 1.157 161 A CA 0.135 52.083 52.037 -0.148 0.000 0.780 161 A CB 0.095 19.150 19.000 0.092 0.000 0.828 161 A HN 0.087 nan 8.150 nan 0.000 0.476 162 L N 0.357 121.528 121.223 -0.086 0.000 2.334 162 L HA 0.446 4.789 4.340 0.005 0.000 0.272 162 L C -0.049 176.796 176.870 -0.041 0.000 1.020 162 L CA -0.859 53.958 54.840 -0.038 0.000 0.812 162 L CB 1.922 43.956 42.059 -0.042 0.000 1.264 162 L HN 0.366 nan 8.230 nan 0.000 0.439 163 K N 0.438 120.831 120.400 -0.010 0.000 2.350 163 K HA 0.685 5.009 4.320 0.005 0.000 0.241 163 K C -1.264 175.333 176.600 -0.005 0.000 0.994 163 K CA -0.908 55.377 56.287 -0.004 0.000 0.839 163 K CB 1.895 34.410 32.500 0.024 0.000 1.244 163 K HN 0.175 nan 8.250 nan 0.000 0.443 164 V N 1.901 121.815 119.914 -0.001 0.000 2.385 164 V HA 0.130 4.253 4.120 0.005 0.000 0.269 164 V C 0.209 176.323 176.094 0.032 0.000 1.043 164 V CA -0.586 61.717 62.300 0.003 0.000 0.906 164 V CB 0.887 32.710 31.823 -0.001 0.000 0.995 164 V HN 0.892 nan 8.190 nan 0.000 0.467 165 S N 4.519 120.249 115.700 0.050 0.000 2.558 165 S HA 0.158 4.631 4.470 0.005 0.000 0.291 165 S C 1.485 176.144 174.600 0.099 0.000 1.306 165 S CA 0.509 58.766 58.200 0.094 0.000 1.056 165 S CB 0.753 64.051 63.200 0.164 0.000 0.836 165 S HN 0.980 nan 8.310 nan 0.000 0.504 166 K N 2.983 123.436 120.400 0.088 0.000 2.366 166 K HA 0.060 4.383 4.320 0.005 0.000 0.198 166 K C 0.314 176.960 176.600 0.076 0.000 1.044 166 K CA 1.135 57.465 56.287 0.072 0.000 0.973 166 K CB -0.659 31.875 32.500 0.056 0.000 0.767 166 K HN 0.843 nan 8.250 nan 0.000 0.475 167 D N 1.343 121.802 120.400 0.098 0.000 2.414 167 D HA 0.287 4.930 4.640 0.005 0.000 0.242 167 D C 0.356 176.679 176.300 0.038 0.000 1.129 167 D CA 0.338 54.362 54.000 0.041 0.000 0.885 167 D CB 0.899 41.708 40.800 0.014 0.000 1.198 167 D HN 0.460 nan 8.370 nan 0.000 0.437 168 K N 1.652 121.995 120.400 -0.096 0.000 2.298 168 K HA 0.376 4.699 4.320 0.005 0.000 0.280 168 K C -0.548 175.884 176.600 -0.280 0.000 1.032 168 K CA -0.251 55.985 56.287 -0.084 0.000 0.958 168 K CB 0.122 32.566 32.500 -0.094 0.000 0.978 168 K HN 0.379 nan 8.250 nan 0.000 0.472 169 F N 0.970 120.884 119.950 -0.060 0.000 2.518 169 F HA 0.253 4.784 4.527 0.005 0.000 0.323 169 F C 0.686 176.428 175.800 -0.096 0.000 1.129 169 F CA -0.823 57.126 58.000 -0.085 0.000 0.920 169 F CB 2.359 41.313 39.000 -0.077 0.000 1.160 169 F HN 0.760 nan 8.300 nan 0.000 0.440 170 E N 1.994 122.193 120.200 -0.003 0.000 2.376 170 E HA 0.180 4.534 4.350 0.005 0.000 0.266 170 E C -0.828 175.734 176.600 -0.063 0.000 1.009 170 E CA 0.006 56.379 56.400 -0.046 0.000 0.902 170 E CB 0.664 30.308 29.700 -0.094 0.000 0.972 170 E HN 0.526 nan 8.360 nan 0.000 0.439 171 S N 4.908 120.575 115.700 -0.055 0.000 2.423 171 S HA 0.194 4.667 4.470 0.005 0.000 0.317 171 S C -0.208 174.340 174.600 -0.086 0.000 1.065 171 S CA -0.583 57.574 58.200 -0.073 0.000 1.111 171 S CB 0.800 63.980 63.200 -0.033 0.000 0.968 171 S HN 0.429 nan 8.310 nan 0.000 0.474 172 K N 2.989 123.300 120.400 -0.149 0.000 2.682 172 K HA 0.533 4.857 4.320 0.005 0.000 0.189 172 K C 0.225 176.831 176.600 0.011 0.000 1.062 172 K CA -0.295 55.934 56.287 -0.097 0.000 0.997 172 K CB -0.149 32.243 32.500 -0.180 0.000 1.405 172 K HN 0.879 nan 8.250 nan 0.000 0.588 173 G N -0.107 108.707 108.800 0.023 0.000 2.368 173 G HA2 0.284 4.247 3.960 0.005 0.000 0.269 173 G HA3 0.284 4.247 3.960 0.005 0.000 0.269 173 G C -1.265 173.654 174.900 0.033 0.000 1.291 173 G CA -0.412 44.722 45.100 0.056 0.000 0.903 173 G HN 0.342 nan 8.290 nan 0.000 0.483 174 V N -0.959 118.978 119.914 0.038 0.000 3.234 174 V HA 0.959 5.082 4.120 0.005 0.000 0.317 174 V C 0.737 176.848 176.094 0.027 0.000 1.081 174 V CA 0.319 62.635 62.300 0.026 0.000 1.037 174 V CB 0.629 32.467 31.823 0.024 0.000 1.148 174 V HN 1.787 nan 8.190 nan 0.000 0.453 175 K N 1.006 121.416 120.400 0.017 0.000 2.098 175 K HA 0.852 5.175 4.320 0.005 0.000 0.258 175 K C 0.389 176.999 176.600 0.017 0.000 0.973 175 K CA 0.014 56.310 56.287 0.015 0.000 0.898 175 K CB 0.575 33.078 32.500 0.004 0.000 1.057 175 K HN 2.335 nan 8.250 nan 0.000 0.447 176 S N -0.200 115.512 115.700 0.019 0.000 2.584 176 S HA 0.576 5.050 4.470 0.005 0.000 0.270 176 S C 0.764 175.368 174.600 0.007 0.000 1.346 176 S CA 0.114 58.324 58.200 0.016 0.000 1.018 176 S CB -0.168 63.043 63.200 0.019 0.000 0.899 176 S HN 1.904 nan 8.310 nan 0.000 0.542 177 V N 0.926 120.842 119.914 0.004 0.000 2.715 177 V HA 0.659 4.782 4.120 0.005 0.000 0.299 177 V C 0.948 177.039 176.094 -0.004 0.000 1.054 177 V CA -0.228 62.072 62.300 -0.001 0.000 1.077 177 V CB -0.373 31.450 31.823 -0.002 0.000 0.972 177 V HN 1.300 nan 8.190 nan 0.000 0.484 178 R N 4.052 124.549 120.500 -0.006 0.000 2.370 178 R HA 0.687 5.030 4.340 0.005 0.000 0.309 178 R C 0.426 176.721 176.300 -0.009 0.000 1.059 178 R CA 0.208 56.303 56.100 -0.008 0.000 0.981 178 R CB -0.361 29.933 30.300 -0.010 0.000 0.972 178 R HN 2.444 nan 8.270 nan 0.000 0.437 179 A N 2.774 125.587 122.820 -0.011 0.000 2.332 179 A HA 0.536 4.859 4.320 0.005 0.000 0.258 179 A C 0.080 177.659 177.584 -0.008 0.000 1.087 179 A CA -0.528 51.502 52.037 -0.011 0.000 0.802 179 A CB 0.350 19.340 19.000 -0.016 0.000 1.042 179 A HN 0.834 nan 8.150 nan 0.000 0.489 180 R N 0.419 120.916 120.500 -0.005 0.000 2.207 180 R HA 0.460 4.803 4.340 0.005 0.000 0.334 180 R C -0.426 175.879 176.300 0.008 0.000 1.013 180 R CA -0.462 55.638 56.100 -0.000 0.000 0.858 180 R CB 0.994 31.294 30.300 0.000 0.000 1.094 180 R HN 0.615 nan 8.270 nan 0.000 0.457 181 V N -0.637 119.283 119.914 0.011 0.000 2.881 181 V HA 0.787 4.910 4.120 0.005 0.000 0.316 181 V C -0.250 175.858 176.094 0.024 0.000 1.070 181 V CA -0.493 61.823 62.300 0.026 0.000 0.976 181 V CB 2.105 33.942 31.823 0.023 0.000 1.038 181 V HN 0.732 nan 8.190 nan 0.000 0.446 182 T N 1.805 116.386 114.554 0.045 0.000 2.883 182 T HA 0.453 4.806 4.350 0.005 0.000 0.301 182 T C -1.003 173.697 174.700 0.000 0.000 1.158 182 T CA -0.711 61.392 62.100 0.005 0.000 1.007 182 T CB 1.805 70.659 68.868 -0.024 0.000 1.186 182 T HN 0.915 nan 8.240 nan 0.000 0.499 183 N N 2.638 121.292 118.700 -0.076 0.000 2.479 183 N HA 0.359 5.103 4.740 0.005 0.000 0.285 183 N C 1.567 176.897 175.510 -0.300 0.000 1.075 183 N CA -0.281 52.681 53.050 -0.148 0.000 0.967 183 N CB 1.432 39.825 38.487 -0.155 0.000 1.137 183 N HN 0.586 nan 8.380 nan 0.000 0.472 184 I N 1.495 121.805 120.570 -0.434 0.000 2.151 184 I HA -0.297 3.876 4.170 0.005 0.000 0.243 184 I C 2.170 177.875 176.117 -0.688 0.000 1.080 184 I CA 1.118 62.035 61.300 -0.637 0.000 1.339 184 I CB -0.103 37.432 38.000 -0.776 0.000 1.039 184 I HN 0.530 nan 8.210 nan 0.000 0.409 185 I N 1.424 121.444 120.570 -0.917 0.000 2.315 185 I HA -0.304 3.869 4.170 0.005 0.000 0.251 185 I C 1.971 177.872 176.117 -0.360 0.000 1.125 185 I CA 1.727 62.601 61.300 -0.710 0.000 1.392 185 I CB -0.635 36.980 38.000 -0.642 0.000 1.065 185 I HN 0.252 nan 8.210 nan 0.000 0.424 186 N N 0.372 118.891 118.700 -0.301 0.000 2.494 186 N HA -0.071 4.672 4.740 0.005 0.000 0.182 186 N C 1.370 176.773 175.510 -0.179 0.000 1.076 186 N CA 0.676 53.609 53.050 -0.194 0.000 0.908 186 N CB -0.053 38.342 38.487 -0.153 0.000 0.967 186 N HN 0.476 nan 8.380 nan 0.000 0.449 187 E N 0.139 120.202 120.200 -0.228 0.000 2.431 187 E HA 0.160 4.513 4.350 0.005 0.000 0.200 187 E C 0.430 176.927 176.600 -0.173 0.000 0.995 187 E CA -0.131 56.151 56.400 -0.196 0.000 0.915 187 E CB 0.529 30.081 29.700 -0.246 0.000 0.930 187 E HN 0.286 nan 8.360 nan 0.000 0.496 188 L N 3.486 124.593 121.223 -0.194 0.000 2.477 188 L HA 0.042 4.385 4.340 0.005 0.000 0.272 188 L C -1.136 175.682 176.870 -0.087 0.000 1.157 188 L CA -1.108 53.651 54.840 -0.134 0.000 0.889 188 L CB 0.256 42.237 42.059 -0.131 0.000 1.158 188 L HN -0.111 nan 8.230 nan 0.000 0.473 189 P HA -0.100 nan 4.420 nan 0.000 0.216 189 P C 0.133 177.418 177.300 -0.026 0.000 1.150 189 P CA 1.271 64.347 63.100 -0.040 0.000 0.837 189 P CB 0.120 31.802 31.700 -0.030 0.000 0.786 190 K N -0.398 119.993 120.400 -0.014 0.000 2.270 190 K HA 0.669 4.992 4.320 0.005 0.000 0.255 190 K C -0.094 176.516 176.600 0.015 0.000 0.936 190 K CA -0.666 55.623 56.287 0.003 0.000 0.809 190 K CB 0.191 32.701 32.500 0.016 0.000 1.131 190 K HN 0.144 nan 8.250 nan 0.000 0.427 191 K N 1.881 122.293 120.400 0.021 0.000 2.322 191 K HA 0.718 5.041 4.320 0.005 0.000 0.283 191 K C 0.301 176.955 176.600 0.090 0.000 1.042 191 K CA 0.183 56.496 56.287 0.043 0.000 0.958 191 K CB -0.570 31.950 32.500 0.033 0.000 0.984 191 K HN 1.218 nan 8.250 nan 0.000 0.473 192 I N -2.007 118.663 120.570 0.166 0.000 3.174 192 I HA 0.678 4.851 4.170 0.005 0.000 0.313 192 I C 0.259 176.535 176.117 0.264 0.000 1.155 192 I CA -0.922 60.488 61.300 0.184 0.000 0.977 192 I CB 2.402 40.511 38.000 0.182 0.000 1.248 192 I HN 0.603 nan 8.210 nan 0.000 0.453 193 T N -0.222 114.398 114.554 0.111 0.000 2.882 193 T HA 0.216 4.569 4.350 0.005 0.000 0.287 193 T C 0.955 175.425 174.700 -0.384 0.000 1.014 193 T CA -0.269 61.829 62.100 -0.003 0.000 1.049 193 T CB 1.996 70.852 68.868 -0.019 0.000 1.001 193 T HN 0.623 nan 8.240 nan 0.000 0.525 194 V N 1.310 120.820 119.914 -0.674 0.000 2.392 194 V HA -0.160 3.963 4.120 0.005 0.000 0.249 194 V C 2.384 178.271 176.094 -0.345 0.000 1.059 194 V CA 2.307 64.035 62.300 -0.952 0.000 1.051 194 V CB -0.958 30.566 31.823 -0.498 0.000 0.658 194 V HN 0.976 nan 8.190 nan 0.000 0.455 195 E N 0.053 120.145 120.200 -0.180 0.000 2.077 195 E HA -0.219 4.134 4.350 0.005 0.000 0.193 195 E C 2.138 178.708 176.600 -0.050 0.000 0.989 195 E CA 1.489 57.839 56.400 -0.083 0.000 0.800 195 E CB -0.354 29.301 29.700 -0.074 0.000 0.746 195 E HN 0.535 nan 8.360 nan 0.000 0.452 196 K N 0.284 120.657 120.400 -0.046 0.000 2.026 196 K HA -0.140 4.183 4.320 0.005 0.000 0.208 196 K C 1.788 178.409 176.600 0.034 0.000 1.048 196 K CA 1.117 57.408 56.287 0.007 0.000 0.929 196 K CB -0.639 31.883 32.500 0.035 0.000 0.713 196 K HN 0.135 nan 8.250 nan 0.000 0.439 197 F N 1.719 121.581 119.950 -0.147 0.000 2.095 197 F HA -0.161 4.368 4.527 0.005 0.000 0.298 197 F C 2.362 178.152 175.800 -0.016 0.000 1.104 197 F CA 2.097 60.044 58.000 -0.088 0.000 1.232 197 F CB -0.479 38.392 39.000 -0.215 0.000 0.987 197 F HN 0.069 nan 8.300 nan 0.000 0.475 198 R N 0.310 120.769 120.500 -0.068 0.000 2.096 198 R HA -0.210 4.134 4.340 0.005 0.000 0.240 198 R C 1.848 178.130 176.300 -0.030 0.000 1.139 198 R CA 2.350 58.424 56.100 -0.042 0.000 0.952 198 R CB -0.711 29.614 30.300 0.042 0.000 0.854 198 R HN 0.258 nan 8.270 nan 0.000 0.436 199 D N 0.459 120.852 120.400 -0.011 0.000 2.144 199 D HA -0.114 4.529 4.640 0.005 0.000 0.200 199 D C 2.025 178.319 176.300 -0.011 0.000 0.978 199 D CA 0.875 54.884 54.000 0.014 0.000 0.833 199 D CB -0.138 40.678 40.800 0.028 0.000 0.961 199 D HN 0.281 nan 8.370 nan 0.000 0.470 200 L N 0.193 121.383 121.223 -0.055 0.000 2.046 200 L HA -0.123 4.220 4.340 0.005 0.000 0.208 200 L C 2.506 179.335 176.870 -0.068 0.000 1.077 200 L CA 0.611 55.419 54.840 -0.053 0.000 0.747 200 L CB -0.238 41.785 42.059 -0.062 0.000 0.896 200 L HN 0.058 nan 8.230 nan 0.000 0.432 201 L N -0.836 120.275 121.223 -0.186 0.000 2.017 201 L HA -0.258 4.085 4.340 0.005 0.000 0.208 201 L C 2.567 179.511 176.870 0.123 0.000 1.073 201 L CA 1.028 55.815 54.840 -0.089 0.000 0.745 201 L CB -0.385 41.607 42.059 -0.111 0.000 0.894 201 L HN 0.273 nan 8.230 nan 0.000 0.432 202 L N -0.327 120.984 121.223 0.146 0.000 2.017 202 L HA -0.201 4.143 4.340 0.005 0.000 0.208 202 L C 2.563 179.465 176.870 0.054 0.000 1.073 202 L CA 1.765 56.707 54.840 0.169 0.000 0.745 202 L CB -0.618 41.491 42.059 0.082 0.000 0.894 202 L HN 0.159 nan 8.230 nan 0.000 0.432 203 E N -0.813 119.405 120.200 0.030 0.000 2.085 203 E HA -0.234 4.120 4.350 0.005 0.000 0.194 203 E C 0.749 177.359 176.600 0.017 0.000 0.994 203 E CA 0.767 57.171 56.400 0.007 0.000 0.801 203 E CB -0.509 29.196 29.700 0.009 0.000 0.743 203 E HN 0.508 nan 8.360 nan 0.000 0.453 207 K N 1.275 121.589 120.400 -0.144 0.000 2.076 207 K HA -0.007 4.316 4.320 0.005 0.000 0.204 207 K C 1.740 178.163 176.600 -0.296 0.000 1.051 207 K CA 1.904 58.051 56.287 -0.233 0.000 0.949 207 K CB 0.132 32.419 32.500 -0.355 0.000 0.726 207 K HN 0.239 nan 8.250 nan 0.000 0.443 208 E N -0.845 119.120 120.200 -0.391 0.000 2.077 208 E HA -0.098 4.255 4.350 0.005 0.000 0.193 208 E C -0.241 175.987 176.600 -0.620 0.000 0.989 208 E CA 1.438 57.519 56.400 -0.532 0.000 0.800 208 E CB -0.014 29.374 29.700 -0.520 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.452 209 Y N -0.799 119.472 120.300 -0.049 0.000 2.837 209 Y HA 0.301 4.854 4.550 0.005 0.000 0.356 209 Y C -1.953 173.939 175.900 -0.013 0.000 1.035 209 Y CA -2.441 55.644 58.100 -0.025 0.000 1.165 209 Y CB 1.363 39.816 38.460 -0.012 0.000 1.147 209 Y HN 0.084 nan 8.280 nan 0.000 0.628 210 P HA -0.115 nan 4.420 nan 0.000 0.225 210 P C 0.216 177.559 177.300 0.070 0.000 1.148 210 P CA 1.324 64.452 63.100 0.046 0.000 0.779 210 P CB 0.542 32.243 31.700 0.002 0.000 0.780 214 E N 0.364 120.200 120.200 -0.607 0.000 2.344 214 E HA 0.273 4.626 4.350 0.005 0.000 0.270 214 E C -1.264 175.086 176.600 -0.416 0.000 1.021 214 E CA -0.550 55.288 56.400 -0.936 0.000 0.887 214 E CB 0.424 29.686 29.700 -0.731 0.000 0.997 214 E HN 0.584 nan 8.360 nan 0.000 0.429 215 Y N 4.390 124.413 120.300 -0.461 0.000 2.365 215 Y HA 0.249 4.802 4.550 0.005 0.000 0.340 215 Y C -0.838 174.802 175.900 -0.433 0.000 1.016 215 Y CA -0.416 57.458 58.100 -0.377 0.000 1.196 215 Y CB 0.731 38.964 38.460 -0.378 0.000 1.167 215 Y HN 0.206 nan 8.280 nan 0.000 0.509 216 V N 7.997 127.539 119.914 -0.619 0.000 2.370 216 V HA 0.201 4.324 4.120 0.005 0.000 0.283 216 V C -0.452 175.395 176.094 -0.413 0.000 1.023 216 V CA -0.944 61.115 62.300 -0.402 0.000 0.857 216 V CB 0.447 32.117 31.823 -0.255 0.000 0.985 216 V HN 0.524 nan 8.190 nan 0.000 0.443 217 F N 3.390 123.308 119.950 -0.053 0.000 2.529 217 F HA 0.265 4.795 4.527 0.005 0.000 0.365 217 F C 1.314 177.086 175.800 -0.047 0.000 1.102 217 F CA 0.124 58.133 58.000 0.014 0.000 1.271 217 F CB 0.842 39.877 39.000 0.059 0.000 1.120 217 F HN 0.619 nan 8.300 nan 0.000 0.579 218 S N 0.980 116.789 115.700 0.181 0.000 2.624 218 S HA 0.119 4.593 4.470 0.005 0.000 0.263 218 S C 1.105 175.743 174.600 0.064 0.000 1.287 218 S CA -0.433 57.811 58.200 0.074 0.000 0.990 218 S CB 1.265 64.499 63.200 0.057 0.000 0.950 218 S HN 0.523 nan 8.310 nan 0.000 0.561 219 E N 0.801 121.015 120.200 0.023 0.000 2.118 219 E HA -0.158 4.195 4.350 0.005 0.000 0.195 219 E C 1.914 178.502 176.600 -0.021 0.000 0.992 219 E CA 1.887 58.286 56.400 -0.001 0.000 0.804 219 E CB -0.832 28.864 29.700 -0.006 0.000 0.741 219 E HN 0.836 nan 8.360 nan 0.000 0.458 220 E N 0.375 120.571 120.200 -0.006 0.000 2.047 220 E HA -0.136 4.218 4.350 0.005 0.000 0.191 220 E C 2.165 178.729 176.600 -0.061 0.000 0.987 220 E CA 1.405 57.795 56.400 -0.017 0.000 0.799 220 E CB -0.208 29.501 29.700 0.014 0.000 0.752 220 E HN 0.496 nan 8.360 nan 0.000 0.449 221 E N 0.356 120.532 120.200 -0.039 0.000 2.085 221 E HA -0.172 4.181 4.350 0.005 0.000 0.194 221 E C 2.107 178.418 176.600 -0.481 0.000 0.994 221 E CA 0.794 57.071 56.400 -0.204 0.000 0.801 221 E CB -0.171 29.581 29.700 0.087 0.000 0.743 221 E HN 0.198 nan 8.360 nan 0.000 0.453 222 L N 0.588 121.644 121.223 -0.279 0.000 2.042 222 L HA -0.226 4.117 4.340 0.005 0.000 0.210 222 L C 2.574 179.326 176.870 -0.196 0.000 1.076 222 L CA 1.032 55.727 54.840 -0.241 0.000 0.749 222 L CB -0.461 41.555 42.059 -0.073 0.000 0.893 222 L HN 0.170 nan 8.230 nan 0.000 0.432 223 A N -0.111 122.617 122.820 -0.154 0.000 1.883 223 A HA -0.235 4.088 4.320 0.005 0.000 0.217 223 A C 2.160 179.643 177.584 -0.167 0.000 1.186 223 A CA 1.794 53.759 52.037 -0.120 0.000 0.624 223 A CB -0.459 18.494 19.000 -0.078 0.000 0.822 223 A HN 0.477 nan 8.150 nan 0.000 0.444 224 E N -0.347 119.703 120.200 -0.250 0.000 2.077 224 E HA -0.166 4.187 4.350 0.005 0.000 0.193 224 E C 1.949 178.311 176.600 -0.397 0.000 0.989 224 E CA 1.252 57.480 56.400 -0.287 0.000 0.800 224 E CB -0.360 29.168 29.700 -0.287 0.000 0.746 224 E HN 0.703 nan 8.360 nan 0.000 0.452 225 I N 1.850 122.048 120.570 -0.619 0.000 2.163 225 I HA -0.299 3.874 4.170 0.005 0.000 0.243 225 I C 2.176 178.139 176.117 -0.257 0.000 1.085 225 I CA 0.940 61.900 61.300 -0.567 0.000 1.347 225 I CB -0.337 37.197 38.000 -0.777 0.000 1.044 225 I HN 0.102 nan 8.210 nan 0.000 0.408 226 N N 0.545 119.172 118.700 -0.122 0.000 2.244 226 N HA -0.194 4.549 4.740 0.005 0.000 0.183 226 N C 1.940 177.435 175.510 -0.026 0.000 1.016 226 N CA 0.983 54.036 53.050 0.005 0.000 0.866 226 N CB -0.292 38.214 38.487 0.032 0.000 0.980 226 N HN 0.240 nan 8.380 nan 0.000 0.430 227 R N 1.497 121.956 120.500 -0.069 0.000 2.091 227 R HA 0.030 4.373 4.340 0.005 0.000 0.238 227 R C 2.140 178.406 176.300 -0.055 0.000 1.136 227 R CA 1.043 57.110 56.100 -0.055 0.000 0.959 227 R CB -0.554 29.707 30.300 -0.065 0.000 0.856 227 R HN 0.209 nan 8.270 nan 0.000 0.437 228 I N 0.585 121.108 120.570 -0.079 0.000 2.226 228 I HA -0.281 3.892 4.170 0.005 0.000 0.245 228 I C 2.507 178.616 176.117 -0.013 0.000 1.100 228 I CA 1.492 62.753 61.300 -0.065 0.000 1.374 228 I CB -0.425 37.548 38.000 -0.044 0.000 1.057 228 I HN 0.284 nan 8.210 nan 0.000 0.413 229 K N 1.082 121.504 120.400 0.036 0.000 2.044 229 K HA -0.257 4.067 4.320 0.005 0.000 0.210 229 K C 1.598 178.240 176.600 0.070 0.000 1.049 229 K CA 2.214 58.565 56.287 0.106 0.000 0.927 229 K CB -0.101 32.471 32.500 0.120 0.000 0.713 229 K HN 0.228 nan 8.250 nan 0.000 0.443 230 D N -0.358 120.063 120.400 0.036 0.000 2.178 230 D HA -0.101 4.542 4.640 0.005 0.000 0.202 230 D C 1.762 178.073 176.300 0.018 0.000 0.974 230 D CA 1.758 55.778 54.000 0.033 0.000 0.841 230 D CB -0.012 40.800 40.800 0.019 0.000 0.953 230 D HN 0.522 nan 8.370 nan 0.000 0.478 231 T N -3.372 111.168 114.554 -0.023 0.000 3.022 231 T HA 0.212 4.565 4.350 0.005 0.000 0.250 231 T C 1.417 176.051 174.700 -0.110 0.000 1.060 231 T CA 0.101 62.175 62.100 -0.043 0.000 1.013 231 T CB 1.020 69.855 68.868 -0.054 0.000 0.982 231 T HN -0.003 nan 8.240 nan 0.000 0.508 232 K N -0.483 119.791 120.400 -0.209 0.000 2.639 232 K HA 0.381 4.704 4.320 0.005 0.000 0.242 232 K C 0.928 177.305 176.600 -0.371 0.000 1.386 232 K CA -0.207 55.772 56.287 -0.514 0.000 0.780 232 K CB -0.089 31.772 32.500 -1.065 0.000 1.790 232 K HN 0.058 nan 8.250 nan 0.000 0.369 233 F N 1.317 121.205 119.950 -0.103 0.000 2.365 233 F HA 0.074 4.604 4.527 0.005 0.000 0.300 233 F C 1.870 177.768 175.800 0.164 0.000 1.090 233 F CA 1.241 59.295 58.000 0.090 0.000 1.408 233 F CB -0.251 38.750 39.000 0.002 0.000 1.060 233 F HN 0.363 nan 8.300 nan 0.000 0.534 234 G N -0.799 108.140 108.800 0.231 0.000 3.141 234 G HA2 0.106 4.070 3.960 0.005 0.000 0.218 234 G HA3 0.106 4.070 3.960 0.005 0.000 0.218 234 G C 0.380 175.401 174.900 0.200 0.000 1.170 234 G CA 0.440 45.660 45.100 0.200 0.000 0.769 234 G HN 0.308 nan 8.290 nan 0.000 0.546 235 T N -4.460 110.227 114.554 0.222 0.000 2.895 235 T HA 0.265 4.618 4.350 0.005 0.000 0.283 235 T C 0.672 175.567 174.700 0.324 0.000 1.014 235 T CA -1.033 61.216 62.100 0.249 0.000 1.037 235 T CB 2.131 71.123 68.868 0.206 0.000 1.006 235 T HN 0.186 nan 8.240 nan 0.000 0.468 236 W N 2.028 123.430 121.300 0.170 0.000 2.342 236 W HA -0.099 4.563 4.660 0.004 0.000 0.297 236 W C 1.303 177.941 176.519 0.198 0.000 1.213 236 W CA 1.679 59.140 57.345 0.195 0.000 1.251 236 W CB -0.145 29.360 29.460 0.076 0.000 1.136 236 W HN 0.796 nan 8.180 nan 0.000 0.526 237 D N -0.957 119.665 120.400 0.369 0.000 2.144 237 D HA -0.244 4.399 4.640 0.005 0.000 0.199 237 D C 1.824 178.163 176.300 0.066 0.000 0.984 237 D CA 1.565 55.702 54.000 0.228 0.000 0.834 237 D CB -1.098 39.860 40.800 0.262 0.000 0.955 237 D HN 0.416 nan 8.370 nan 0.000 0.465 238 W N 1.406 122.667 121.300 -0.065 0.000 2.480 238 W HA -0.062 4.601 4.660 0.004 0.000 0.299 238 W C 1.458 177.882 176.519 -0.159 0.000 1.187 238 W CA 0.399 57.668 57.345 -0.127 0.000 1.347 238 W CB -0.075 29.278 29.460 -0.179 0.000 1.121 238 W HN -0.128 nan 8.180 nan 0.000 0.533 239 N N -0.299 118.228 118.700 -0.287 0.000 2.216 239 N HA -0.130 4.613 4.740 0.005 0.000 0.183 239 N C 1.039 176.132 175.510 -0.695 0.000 1.017 239 N CA 1.623 54.398 53.050 -0.459 0.000 0.861 239 N CB -0.663 37.765 38.487 -0.099 0.000 0.986 239 N HN 0.241 nan 8.380 nan 0.000 0.428 240 Y N -0.372 119.503 120.300 -0.707 0.000 2.740 240 Y HA 0.485 5.038 4.550 0.005 0.000 0.199 240 Y C 1.491 176.905 175.900 -0.810 0.000 0.981 240 Y CA 0.602 58.191 58.100 -0.851 0.000 1.479 240 Y CB -0.327 37.281 38.460 -1.419 0.000 1.152 240 Y HN 0.097 nan 8.280 nan 0.000 0.472 241 G N -0.567 107.586 108.800 -1.078 0.000 2.515 241 G HA2 0.311 4.274 3.960 0.005 0.000 0.686 241 G HA3 0.311 4.274 3.960 0.005 0.000 0.686 241 G C -1.027 173.787 174.900 -0.144 0.000 1.274 241 G CA -0.642 44.170 45.100 -0.480 0.000 0.874 241 G HN 0.357 nan 8.290 nan 0.000 0.631 242 K N 0.381 120.853 120.400 0.120 0.000 2.326 242 K HA 0.764 5.087 4.320 0.005 0.000 0.275 242 K C 0.945 177.612 176.600 0.111 0.000 1.018 242 K CA 0.524 56.937 56.287 0.211 0.000 0.962 242 K CB 0.511 33.128 32.500 0.194 0.000 0.953 242 K HN 1.805 nan 8.250 nan 0.000 0.475 243 S N 3.474 119.231 115.700 0.094 0.000 2.562 243 S HA 0.318 4.791 4.470 0.005 0.000 0.281 243 S C -1.614 173.014 174.600 0.046 0.000 1.333 243 S CA -0.754 57.443 58.200 -0.005 0.000 1.052 243 S CB 0.387 63.609 63.200 0.036 0.000 0.884 243 S HN 0.791 nan 8.310 nan 0.000 0.506 244 P HA 0.274 nan 4.420 nan 0.000 0.276 244 P C -0.707 176.741 177.300 0.248 0.000 1.261 244 P CA -0.594 62.578 63.100 0.120 0.000 0.800 244 P CB 0.494 32.262 31.700 0.112 0.000 1.066 245 E N 0.835 121.144 120.200 0.183 0.000 2.324 245 E HA 0.317 4.670 4.350 0.005 0.000 0.271 245 E C -0.284 176.478 176.600 0.270 0.000 1.028 245 E CA 0.257 56.745 56.400 0.146 0.000 0.890 245 E CB -0.194 29.546 29.700 0.066 0.000 1.004 245 E HN 0.422 nan 8.360 nan 0.000 0.431 246 F N 0.470 120.456 119.950 0.059 0.000 2.665 246 F HA 0.384 4.914 4.527 0.005 0.000 0.308 246 F C 0.012 175.843 175.800 0.051 0.000 1.112 246 F CA -1.191 56.858 58.000 0.081 0.000 0.972 246 F CB 0.726 39.846 39.000 0.201 0.000 1.295 246 F HN 0.130 nan 8.300 nan 0.000 0.440 247 N N 0.524 119.269 118.700 0.074 0.000 2.171 247 N HA 0.286 5.029 4.740 0.005 0.000 0.212 247 N C -1.216 174.366 175.510 0.120 0.000 1.184 247 N CA -0.095 52.944 53.050 -0.018 0.000 0.888 247 N CB 1.200 39.656 38.487 -0.053 0.000 1.038 247 N HN 0.383 nan 8.380 nan 0.000 0.517 248 V N 0.676 120.761 119.914 0.283 0.000 2.760 248 V HA 0.496 4.620 4.120 0.005 0.000 0.309 248 V C -0.706 175.525 176.094 0.228 0.000 1.077 248 V CA -0.902 61.521 62.300 0.205 0.000 0.910 248 V CB 2.677 34.530 31.823 0.050 0.000 1.008 248 V HN 0.219 nan 8.190 nan 0.000 0.424 249 R N 3.926 124.460 120.500 0.057 0.000 2.561 249 R HA 0.739 5.082 4.340 0.005 0.000 0.297 249 R C -1.139 174.998 176.300 -0.271 0.000 0.969 249 R CA -0.706 55.208 56.100 -0.310 0.000 0.879 249 R CB 2.038 32.040 30.300 -0.496 0.000 1.178 249 R HN 0.808 nan 8.270 nan 0.000 0.445 250 R N 1.129 121.420 120.500 -0.347 0.000 2.795 250 R HA 0.593 4.936 4.340 0.005 0.000 0.275 250 R C -0.898 175.167 176.300 -0.391 0.000 0.981 250 R CA -0.983 54.950 56.100 -0.279 0.000 0.917 250 R CB 2.526 32.748 30.300 -0.130 0.000 1.202 250 R HN 0.754 nan 8.270 nan 0.000 0.469 251 G N 2.020 110.567 108.800 -0.422 0.000 2.733 251 G HA2 0.615 4.578 3.960 0.005 0.000 0.289 251 G HA3 0.615 4.578 3.960 0.005 0.000 0.289 251 G C -1.105 173.687 174.900 -0.181 0.000 1.473 251 G CA -0.354 44.423 45.100 -0.540 0.000 1.123 251 G HN 0.371 nan 8.290 nan 0.000 0.544 252 I N 1.077 121.684 120.570 0.062 0.000 2.582 252 I HA 0.428 4.601 4.170 0.005 0.000 0.292 252 I C -0.344 175.673 176.117 -0.167 0.000 1.066 252 I CA -0.907 60.293 61.300 -0.166 0.000 1.053 252 I CB 2.954 40.641 38.000 -0.523 0.000 1.241 252 I HN 0.313 nan 8.210 nan 0.000 0.421 253 K N 5.994 126.247 120.400 -0.245 0.000 2.281 253 K HA 0.548 4.871 4.320 0.005 0.000 0.272 253 K C -1.436 174.968 176.600 -0.325 0.000 1.048 253 K CA -0.339 55.831 56.287 -0.195 0.000 0.898 253 K CB 0.714 33.146 32.500 -0.114 0.000 1.128 253 K HN 0.288 nan 8.250 nan 0.000 0.460 254 F N 0.969 120.957 119.950 0.062 0.000 2.457 254 F HA 0.243 4.773 4.527 0.005 0.000 0.330 254 F C 1.899 177.729 175.800 0.049 0.000 1.069 254 F CA -0.704 57.325 58.000 0.048 0.000 1.009 254 F CB 1.195 40.222 39.000 0.044 0.000 1.276 254 F HN 0.501 nan 8.300 nan 0.000 0.492 255 T N -0.753 113.951 114.554 0.250 0.000 2.720 255 T HA -0.166 4.188 4.350 0.005 0.000 0.268 255 T C 1.522 176.311 174.700 0.149 0.000 1.037 255 T CA 1.965 64.153 62.100 0.147 0.000 1.144 255 T CB -0.245 68.691 68.868 0.114 0.000 0.864 255 T HN 0.446 nan 8.240 nan 0.000 0.444 256 S N 0.304 116.116 115.700 0.187 0.000 2.597 256 S HA 0.515 4.988 4.470 0.005 0.000 0.224 256 S C 0.587 175.340 174.600 0.256 0.000 0.955 256 S CA -0.023 58.287 58.200 0.183 0.000 0.933 256 S CB 0.383 63.678 63.200 0.158 0.000 0.788 256 S HN 0.780 nan 8.310 nan 0.000 0.488 257 G N 1.305 110.275 108.800 0.283 0.000 2.329 257 G HA2 0.159 4.122 3.960 0.005 0.000 0.308 257 G HA3 0.159 4.122 3.960 0.005 0.000 0.308 257 G C -1.330 173.787 174.900 0.360 0.000 1.587 257 G CA -1.150 44.144 45.100 0.323 0.000 0.978 257 G HN 0.133 nan 8.290 nan 0.000 0.685 258 K N 0.190 120.740 120.400 0.250 0.000 2.322 258 K HA 0.601 4.924 4.320 0.005 0.000 0.283 258 K C -0.330 176.545 176.600 0.459 0.000 1.042 258 K CA -0.414 55.991 56.287 0.197 0.000 0.958 258 K CB 1.021 33.467 32.500 -0.089 0.000 0.984 258 K HN 0.416 nan 8.250 nan 0.000 0.473 259 V N 4.451 124.649 119.914 0.473 0.000 2.483 259 V HA 0.264 4.387 4.120 0.005 0.000 0.297 259 V C -0.784 175.555 176.094 0.408 0.000 1.027 259 V CA -0.737 61.857 62.300 0.490 0.000 0.855 259 V CB 1.404 33.432 31.823 0.342 0.000 0.995 259 V HN 0.863 nan 8.190 nan 0.000 0.424 260 E N 3.679 124.124 120.200 0.408 0.000 2.165 260 E HA 0.663 5.017 4.350 0.005 0.000 0.266 260 E C -1.712 174.943 176.600 0.091 0.000 0.889 260 E CA -0.467 56.041 56.400 0.180 0.000 0.756 260 E CB 2.106 31.962 29.700 0.261 0.000 1.131 260 E HN 0.491 nan 8.360 nan 0.000 0.411 261 V N 5.504 125.325 119.914 -0.156 0.000 2.409 261 V HA 0.398 4.521 4.120 0.005 0.000 0.291 261 V C -0.878 175.027 176.094 -0.315 0.000 1.020 261 V CA -0.658 61.595 62.300 -0.078 0.000 0.848 261 V CB 0.890 32.703 31.823 -0.017 0.000 0.990 261 V HN 0.572 nan 8.190 nan 0.000 0.430 262 F N 3.485 123.411 119.950 -0.039 0.000 2.361 262 F HA 0.766 5.296 4.527 0.005 0.000 0.364 262 F C 0.521 176.329 175.800 0.014 0.000 1.117 262 F CA -0.403 57.489 58.000 -0.180 0.000 1.071 262 F CB 1.593 40.375 39.000 -0.363 0.000 1.188 262 F HN 0.545 nan 8.300 nan 0.000 0.464 263 A N 2.961 125.891 122.820 0.183 0.000 2.342 263 A HA 0.624 4.947 4.320 0.005 0.000 0.323 263 A C -0.916 176.733 177.584 0.108 0.000 1.125 263 A CA -0.781 51.320 52.037 0.106 0.000 0.785 263 A CB 1.026 20.013 19.000 -0.021 0.000 1.221 263 A HN 0.602 nan 8.150 nan 0.000 0.463 264 N N 1.357 120.097 118.700 0.067 0.000 2.457 264 N HA 0.486 5.229 4.740 0.005 0.000 0.250 264 N C -1.314 174.151 175.510 -0.075 0.000 0.982 264 N CA 0.010 53.071 53.050 0.018 0.000 0.941 264 N CB 1.180 39.696 38.487 0.049 0.000 1.120 264 N HN 0.287 nan 8.380 nan 0.000 0.505 265 V N 2.769 122.597 119.914 -0.145 0.000 2.384 265 V HA 0.552 4.675 4.120 0.005 0.000 0.287 265 V C -0.002 176.034 176.094 -0.096 0.000 1.020 265 V CA -0.635 61.545 62.300 -0.200 0.000 0.850 265 V CB 1.196 32.758 31.823 -0.434 0.000 0.987 265 V HN 0.804 nan 8.190 nan 0.000 0.436 266 T N -0.047 114.475 114.554 -0.055 0.000 2.893 266 T HA 0.508 4.861 4.350 0.005 0.000 0.293 266 T C -0.135 174.560 174.700 -0.008 0.000 1.027 266 T CA -0.345 61.740 62.100 -0.026 0.000 0.988 266 T CB 1.849 70.706 68.868 -0.017 0.000 1.043 266 T HN 0.564 nan 8.240 nan 0.000 0.461 267 E N 0.811 121.011 120.200 0.000 0.000 2.360 267 E HA -0.223 4.130 4.350 0.005 0.000 0.238 267 E C 0.796 177.410 176.600 0.024 0.000 1.186 267 E CA 0.954 57.361 56.400 0.011 0.000 0.719 267 E CB -2.536 27.169 29.700 0.009 0.000 1.236 267 E HN 1.467 nan 8.360 nan 0.000 0.386 268 S N -2.328 113.392 115.700 0.033 0.000 3.521 268 S HA -0.277 4.196 4.470 0.005 0.000 0.328 268 S C 0.199 174.855 174.600 0.092 0.000 1.165 268 S CA 1.900 60.143 58.200 0.071 0.000 0.941 268 S CB -0.843 62.397 63.200 0.066 0.000 0.951 268 S HN 0.664 nan 8.310 nan 0.000 0.539 269 K N -0.276 120.158 120.400 0.055 0.000 2.482 269 K HA 0.562 4.885 4.320 0.005 0.000 0.257 269 K C -0.321 176.289 176.600 0.016 0.000 0.969 269 K CA -0.947 55.376 56.287 0.060 0.000 0.842 269 K CB 1.569 34.092 32.500 0.038 0.000 1.359 269 K HN 0.083 nan 8.250 nan 0.000 0.441 270 I N 3.220 123.814 120.570 0.040 0.000 2.389 270 I HA -0.075 4.098 4.170 0.005 0.000 0.295 270 I C 1.657 177.777 176.117 0.005 0.000 1.117 270 I CA 0.218 61.522 61.300 0.006 0.000 1.317 270 I CB 0.552 38.590 38.000 0.063 0.000 1.431 270 I HN 0.558 nan 8.210 nan 0.000 0.521 271 Q N 3.871 123.663 119.800 -0.012 0.000 2.096 271 Q HA -0.049 4.294 4.340 0.005 0.000 0.197 271 Q C 0.058 176.067 176.000 0.015 0.000 0.964 271 Q CA 1.523 57.327 55.803 0.002 0.000 0.838 271 Q CB 0.485 29.220 28.738 -0.004 0.000 0.906 271 Q HN 0.621 nan 8.270 nan 0.000 0.444 272 D N -1.005 119.409 120.400 0.023 0.000 2.602 272 D HA 0.497 5.140 4.640 0.005 0.000 0.236 272 D C -1.425 174.912 176.300 0.060 0.000 1.209 272 D CA -0.526 53.500 54.000 0.043 0.000 0.831 272 D CB 1.855 42.689 40.800 0.057 0.000 1.478 272 D HN 0.167 nan 8.370 nan 0.000 0.438 273 I N 0.819 121.431 120.570 0.070 0.000 2.775 273 I HA 0.424 4.597 4.170 0.005 0.000 0.295 273 I C -1.860 174.315 176.117 0.096 0.000 1.287 273 I CA -0.546 60.810 61.300 0.094 0.000 1.029 273 I CB 1.871 39.915 38.000 0.073 0.000 1.282 273 I HN 0.204 nan 8.210 nan 0.000 0.426 274 K N 7.342 127.834 120.400 0.154 0.000 2.501 274 K HA 0.644 4.967 4.320 0.005 0.000 0.252 274 K C -1.940 174.796 176.600 0.226 0.000 0.934 274 K CA -0.571 55.793 56.287 0.129 0.000 0.797 274 K CB 1.946 34.526 32.500 0.133 0.000 1.270 274 K HN 0.545 nan 8.250 nan 0.000 0.431 275 I N 4.353 124.976 120.570 0.088 0.000 2.436 275 I HA 0.356 4.529 4.170 0.005 0.000 0.289 275 I C -1.094 175.114 176.117 0.151 0.000 1.010 275 I CA -0.853 60.568 61.300 0.201 0.000 1.098 275 I CB 1.104 39.198 38.000 0.157 0.000 1.266 275 I HN 0.541 nan 8.210 nan 0.000 0.434 276 Y N 3.452 123.964 120.300 0.354 0.000 2.587 276 Y HA 0.905 5.458 4.550 0.005 0.000 0.337 276 Y C 0.723 176.898 175.900 0.459 0.000 1.065 276 Y CA -0.606 57.701 58.100 0.344 0.000 1.126 276 Y CB 2.265 40.909 38.460 0.306 0.000 1.279 276 Y HN 0.676 nan 8.280 nan 0.000 0.489 277 G N 0.335 109.372 108.800 0.396 0.000 2.341 277 G HA2 0.233 4.196 3.960 0.005 0.000 0.293 277 G HA3 0.233 4.196 3.960 0.005 0.000 0.293 277 G C -1.540 173.270 174.900 -0.149 0.000 1.298 277 G CA -0.440 44.814 45.100 0.255 0.000 0.868 277 G HN 0.585 nan 8.290 nan 0.000 0.540 278 D N -1.051 119.316 120.400 -0.055 0.000 2.440 278 D HA 0.260 4.904 4.640 0.005 0.000 0.216 278 D C 0.801 177.089 176.300 -0.020 0.000 1.150 278 D CA -0.505 53.433 54.000 -0.104 0.000 0.832 278 D CB -0.456 40.330 40.800 -0.024 0.000 0.992 278 D HN 0.531 nan 8.370 nan 0.000 0.502 279 F N 0.424 120.506 119.950 0.220 0.000 2.586 279 F HA 0.378 4.909 4.527 0.006 0.000 0.344 279 F C -0.105 175.839 175.800 0.239 0.000 1.188 279 F CA -1.369 56.786 58.000 0.258 0.000 1.359 279 F CB 0.167 39.385 39.000 0.363 0.000 1.129 279 F HN -0.144 nan 8.300 nan 0.000 0.609 280 F N 1.547 121.675 119.950 0.297 0.000 2.458 280 F HA 0.774 5.304 4.527 0.005 0.000 0.336 280 F C -0.150 175.784 175.800 0.224 0.000 1.114 280 F CA -0.944 57.157 58.000 0.168 0.000 0.987 280 F CB 1.472 40.525 39.000 0.087 0.000 1.130 280 F HN 0.846 nan 8.300 nan 0.000 0.458 281 G N 5.744 113.984 108.800 -0.932 0.000 2.667 281 G HA2 0.409 4.372 3.960 0.005 0.000 0.298 281 G HA3 0.409 4.372 3.960 0.005 0.000 0.298 281 G C 0.052 174.320 174.900 -1.053 0.000 1.377 281 G CA -0.731 43.914 45.100 -0.758 0.000 0.964 281 G HN 0.766 nan 8.290 nan 0.000 0.493 282 I N -0.214 119.976 120.570 -0.634 0.000 2.394 282 I HA -0.012 4.161 4.170 0.005 0.000 0.251 282 I C 1.057 177.084 176.117 -0.149 0.000 1.136 282 I CA 1.134 62.257 61.300 -0.295 0.000 1.425 282 I CB 0.105 38.052 38.000 -0.088 0.000 1.079 282 I HN 0.404 nan 8.210 nan 0.000 0.425 283 E N 0.663 120.756 120.200 -0.178 0.000 2.207 283 E HA 0.136 4.489 4.350 0.005 0.000 0.270 283 E C -0.697 175.987 176.600 0.140 0.000 0.927 283 E CA -0.797 55.603 56.400 0.001 0.000 0.799 283 E CB 1.411 31.101 29.700 -0.017 0.000 1.172 283 E HN -0.005 nan 8.360 nan 0.000 0.404 284 D N 1.720 122.257 120.400 0.228 0.000 2.533 284 D HA -0.080 4.563 4.640 0.005 0.000 0.236 284 D C 0.817 177.282 176.300 0.274 0.000 1.137 284 D CA 0.290 54.487 54.000 0.329 0.000 0.867 284 D CB 1.500 42.443 40.800 0.238 0.000 1.170 284 D HN 0.194 nan 8.370 nan 0.000 0.474 285 V N 4.703 124.693 119.914 0.127 0.000 3.026 285 V HA -0.215 3.908 4.120 0.005 0.000 0.265 285 V C 2.198 178.149 176.094 -0.238 0.000 1.121 285 V CA 1.996 64.144 62.300 -0.252 0.000 1.142 285 V CB -0.487 31.036 31.823 -0.501 0.000 0.730 285 V HN 0.709 nan 8.190 nan 0.000 0.503 286 A N 0.143 122.902 122.820 -0.101 0.000 1.948 286 A HA -0.200 4.123 4.320 0.005 0.000 0.220 286 A C 2.459 179.975 177.584 -0.114 0.000 1.177 286 A CA 2.172 54.166 52.037 -0.072 0.000 0.636 286 A CB -0.854 18.151 19.000 0.008 0.000 0.815 286 A HN 0.811 nan 8.150 nan 0.000 0.449 287 A N -0.709 122.013 122.820 -0.163 0.000 1.978 287 A HA -0.003 4.320 4.320 0.005 0.000 0.220 287 A C 2.214 179.592 177.584 -0.344 0.000 1.170 287 A CA 1.888 53.786 52.037 -0.233 0.000 0.636 287 A CB -0.777 18.090 19.000 -0.222 0.000 0.810 287 A HN 0.431 nan 8.150 nan 0.000 0.448 288 V N -0.202 119.427 119.914 -0.475 0.000 2.323 288 V HA -0.231 3.892 4.120 0.005 0.000 0.244 288 V C 2.291 178.304 176.094 -0.135 0.000 1.041 288 V CA 2.029 64.143 62.300 -0.310 0.000 1.025 288 V CB -0.974 30.700 31.823 -0.247 0.000 0.656 288 V HN 0.631 nan 8.190 nan 0.000 0.451 289 E N 0.378 120.512 120.200 -0.110 0.000 2.114 289 E HA -0.295 4.058 4.350 0.005 0.000 0.199 289 E C 1.933 178.507 176.600 -0.042 0.000 1.008 289 E CA 1.811 58.181 56.400 -0.050 0.000 0.810 289 E CB -0.248 29.425 29.700 -0.045 0.000 0.739 289 E HN 0.594 nan 8.360 nan 0.000 0.456 290 D N 0.014 120.377 120.400 -0.062 0.000 2.144 290 D HA -0.113 4.530 4.640 0.005 0.000 0.200 290 D C 1.902 178.183 176.300 -0.031 0.000 0.978 290 D CA 0.568 54.545 54.000 -0.039 0.000 0.833 290 D CB -0.238 40.538 40.800 -0.039 0.000 0.961 290 D HN 0.030 nan 8.370 nan 0.000 0.470 291 V N 0.338 120.223 119.914 -0.048 0.000 3.041 291 V HA -0.051 4.072 4.120 0.005 0.000 0.260 291 V C 1.885 177.970 176.094 -0.015 0.000 1.105 291 V CA 0.844 63.125 62.300 -0.031 0.000 1.125 291 V CB -0.081 31.716 31.823 -0.043 0.000 0.730 291 V HN 0.151 nan 8.190 nan 0.000 0.479 292 L N -0.641 120.575 121.223 -0.011 0.000 2.416 292 L HA 0.207 4.551 4.340 0.005 0.000 0.216 292 L C 1.481 178.366 176.870 0.026 0.000 1.098 292 L CA 0.037 54.884 54.840 0.012 0.000 0.840 292 L CB -0.142 41.928 42.059 0.019 0.000 0.981 292 L HN 0.099 nan 8.230 nan 0.000 0.462 293 R N 0.499 121.008 120.500 0.016 0.000 2.502 293 R HA 0.125 4.468 4.340 0.005 0.000 0.292 293 R C 1.083 177.395 176.300 0.020 0.000 0.998 293 R CA 1.030 57.142 56.100 0.019 0.000 1.056 293 R CB 0.182 30.489 30.300 0.012 0.000 0.939 293 R HN 0.328 nan 8.270 nan 0.000 0.411 294 G N 2.152 110.967 108.800 0.024 0.000 2.205 294 G HA2 -0.272 3.691 3.960 0.005 0.000 0.261 294 G HA3 -0.272 3.691 3.960 0.005 0.000 0.261 294 G C 0.111 175.030 174.900 0.031 0.000 0.980 294 G CA 0.110 45.224 45.100 0.024 0.000 0.632 294 G HN 0.512 nan 8.290 nan 0.000 0.533 295 V N 1.496 121.434 119.914 0.040 0.000 2.686 295 V HA 0.355 4.478 4.120 0.005 0.000 0.295 295 V C 1.304 177.442 176.094 0.074 0.000 1.055 295 V CA -0.173 62.155 62.300 0.047 0.000 1.050 295 V CB 1.315 33.164 31.823 0.042 0.000 0.984 295 V HN 0.346 nan 8.190 nan 0.000 0.482 296 K N 2.858 123.296 120.400 0.063 0.000 2.511 296 K HA -0.038 4.285 4.320 0.005 0.000 0.280 296 K C -0.113 176.562 176.600 0.125 0.000 1.008 296 K CA -0.143 56.193 56.287 0.081 0.000 1.050 296 K CB -0.295 32.231 32.500 0.044 0.000 0.889 296 K HN 0.585 nan 8.250 nan 0.000 0.484 297 Y N 3.240 123.541 120.300 0.003 0.000 2.724 297 Y HA 0.126 4.679 4.550 0.005 0.000 0.354 297 Y C -0.085 175.814 175.900 -0.001 0.000 1.270 297 Y CA -0.206 57.895 58.100 0.003 0.000 1.902 297 Y CB -0.286 38.179 38.460 0.009 0.000 1.981 297 Y HN 0.538 nan 8.280 nan 0.000 0.428 298 E N 1.632 121.738 120.200 -0.156 0.000 2.308 298 E HA 0.182 4.535 4.350 0.005 0.000 0.275 298 E C 0.436 176.937 176.600 -0.165 0.000 0.890 298 E CA -0.724 55.575 56.400 -0.170 0.000 0.754 298 E CB 1.884 31.543 29.700 -0.068 0.000 1.207 298 E HN 0.343 nan 8.360 nan 0.000 0.426 299 R N 2.292 122.688 120.500 -0.173 0.000 2.113 299 R HA -0.270 4.073 4.340 0.005 0.000 0.244 299 R C 2.121 178.371 176.300 -0.085 0.000 1.142 299 R CA 2.977 58.999 56.100 -0.131 0.000 0.953 299 R CB -0.526 29.710 30.300 -0.107 0.000 0.860 299 R HN 0.747 nan 8.270 nan 0.000 0.438 300 E N 0.410 120.570 120.200 -0.066 0.000 2.085 300 E HA -0.216 4.138 4.350 0.005 0.000 0.194 300 E C 1.738 178.316 176.600 -0.037 0.000 0.994 300 E CA 1.973 58.346 56.400 -0.044 0.000 0.801 300 E CB -0.873 28.807 29.700 -0.034 0.000 0.743 300 E HN 0.733 nan 8.360 nan 0.000 0.453 301 D N -0.620 119.759 120.400 -0.035 0.000 2.162 301 D HA -0.002 4.641 4.640 0.005 0.000 0.203 301 D C 1.992 178.281 176.300 -0.019 0.000 0.967 301 D CA 0.986 54.974 54.000 -0.019 0.000 0.840 301 D CB 0.223 41.019 40.800 -0.006 0.000 0.972 301 D HN 0.286 nan 8.370 nan 0.000 0.482 302 V N 0.850 120.744 119.914 -0.033 0.000 2.295 302 V HA -0.197 3.926 4.120 0.005 0.000 0.246 302 V C 2.249 178.321 176.094 -0.038 0.000 1.049 302 V CA 1.102 63.384 62.300 -0.031 0.000 1.024 302 V CB -0.389 31.404 31.823 -0.050 0.000 0.648 302 V HN 0.197 nan 8.190 nan 0.000 0.447 303 L N 0.426 121.621 121.223 -0.047 0.000 2.012 303 L HA -0.208 4.135 4.340 0.005 0.000 0.210 303 L C 2.432 179.283 176.870 -0.031 0.000 1.073 303 L CA 2.311 57.124 54.840 -0.046 0.000 0.748 303 L CB -0.836 41.194 42.059 -0.047 0.000 0.891 303 L HN 0.262 nan 8.230 nan 0.000 0.431 304 K N -0.911 119.475 120.400 -0.024 0.000 2.074 304 K HA -0.209 4.115 4.320 0.005 0.000 0.209 304 K C 2.003 178.597 176.600 -0.010 0.000 1.048 304 K CA 1.586 57.865 56.287 -0.015 0.000 0.926 304 K CB -0.317 32.176 32.500 -0.012 0.000 0.713 304 K HN 0.482 nan 8.250 nan 0.000 0.444 305 A N 0.790 123.604 122.820 -0.010 0.000 1.902 305 A HA -0.122 4.201 4.320 0.005 0.000 0.217 305 A C 2.064 179.643 177.584 -0.008 0.000 1.181 305 A CA 1.328 53.361 52.037 -0.007 0.000 0.623 305 A CB -0.563 18.433 19.000 -0.006 0.000 0.818 305 A HN 0.321 nan 8.150 nan 0.000 0.443 306 L N -0.720 120.494 121.223 -0.016 0.000 2.201 306 L HA -0.126 4.217 4.340 0.005 0.000 0.212 306 L C 1.948 178.820 176.870 0.003 0.000 1.105 306 L CA 1.173 56.006 54.840 -0.012 0.000 0.775 306 L CB -0.320 41.718 42.059 -0.035 0.000 0.913 306 L HN 0.345 nan 8.230 nan 0.000 0.440 307 K N -0.354 120.045 120.400 -0.002 0.000 2.525 307 K HA -0.032 4.292 4.320 0.005 0.000 0.192 307 K C 1.529 178.137 176.600 0.012 0.000 1.029 307 K CA 1.127 57.417 56.287 0.004 0.000 1.029 307 K CB -0.160 32.339 32.500 -0.003 0.000 0.814 307 K HN 0.389 nan 8.250 nan 0.000 0.503 308 T N -1.262 113.301 114.554 0.014 0.000 3.122 308 T HA 0.213 4.566 4.350 0.005 0.000 0.250 308 T C 0.591 175.312 174.700 0.034 0.000 1.067 308 T CA -0.530 61.582 62.100 0.019 0.000 0.966 308 T CB -0.615 68.261 68.868 0.013 0.000 1.002 308 T HN 0.215 nan 8.240 nan 0.000 0.542 309 I N -3.149 117.451 120.570 0.050 0.000 2.969 309 I HA 0.649 4.823 4.170 0.005 0.000 0.307 309 I C -1.480 174.706 176.117 0.115 0.000 1.149 309 I CA -1.347 60.008 61.300 0.093 0.000 1.008 309 I CB 1.862 39.925 38.000 0.105 0.000 1.232 309 I HN -0.303 nan 8.210 nan 0.000 0.435 310 D N 3.163 123.648 120.400 0.142 0.000 2.383 310 D HA 0.143 4.786 4.640 0.005 0.000 0.245 310 D C 0.636 177.038 176.300 0.171 0.000 1.263 310 D CA 0.094 54.156 54.000 0.104 0.000 0.936 310 D CB 0.839 41.658 40.800 0.032 0.000 1.053 310 D HN 0.652 nan 8.370 nan 0.000 0.507 311 I N 3.273 123.941 120.570 0.164 0.000 2.493 311 I HA -0.198 3.975 4.170 0.005 0.000 0.254 311 I C 2.258 178.486 176.117 0.185 0.000 1.160 311 I CA 1.372 62.821 61.300 0.249 0.000 1.445 311 I CB -0.156 37.936 38.000 0.152 0.000 1.086 311 I HN 0.521 nan 8.210 nan 0.000 0.433 312 T N -2.269 112.322 114.554 0.062 0.000 3.007 312 T HA -0.079 4.274 4.350 0.005 0.000 0.270 312 T C 1.939 176.581 174.700 -0.096 0.000 1.107 312 T CA 0.495 62.605 62.100 0.016 0.000 1.118 312 T CB -0.355 68.519 68.868 0.010 0.000 0.889 312 T HN 0.218 nan 8.240 nan 0.000 0.506 313 R N -0.124 120.207 120.500 -0.281 0.000 2.236 313 R HA 0.110 4.454 4.340 0.005 0.000 0.208 313 R C 1.127 176.968 176.300 -0.765 0.000 1.036 313 R CA 0.848 56.589 56.100 -0.599 0.000 1.001 313 R CB -0.443 29.306 30.300 -0.918 0.000 0.896 313 R HN 0.581 nan 8.270 nan 0.000 0.464 314 Y N -1.739 118.472 120.300 -0.150 0.000 2.607 314 Y HA 0.248 4.801 4.550 0.005 0.000 0.276 314 Y C 0.324 175.855 175.900 -0.614 0.000 1.117 314 Y CA -0.254 57.598 58.100 -0.413 0.000 1.273 314 Y CB 0.458 38.614 38.460 -0.507 0.000 1.282 314 Y HN -0.215 nan 8.280 nan 0.000 0.514 315 F N 0.457 120.444 119.950 0.062 0.000 2.691 315 F HA 0.655 5.186 4.527 0.005 0.000 0.371 315 F C 0.047 175.880 175.800 0.054 0.000 1.159 315 F CA -1.621 56.389 58.000 0.016 0.000 1.174 315 F CB 0.521 39.418 39.000 -0.172 0.000 1.419 315 F HN -0.149 nan 8.300 nan 0.000 0.514 316 A N 1.412 124.389 122.820 0.262 0.000 2.492 316 A HA 0.478 4.801 4.320 0.005 0.000 0.254 316 A C 1.346 179.046 177.584 0.193 0.000 1.091 316 A CA 0.704 52.877 52.037 0.227 0.000 0.768 316 A CB -0.362 18.833 19.000 0.325 0.000 1.028 316 A HN 1.593 nan 8.150 nan 0.000 0.498 317 G N 1.440 110.312 108.800 0.119 0.000 2.162 317 G HA2 -0.216 3.747 3.960 0.005 0.000 0.260 317 G HA3 -0.216 3.747 3.960 0.005 0.000 0.260 317 G C 0.000 174.911 174.900 0.019 0.000 0.976 317 G CA 0.520 45.664 45.100 0.074 0.000 0.655 317 G HN 0.925 nan 8.290 nan 0.000 0.533 318 I N 1.539 122.101 120.570 -0.014 0.000 2.465 318 I HA 0.494 4.667 4.170 0.005 0.000 0.291 318 I C 0.783 176.777 176.117 -0.205 0.000 1.014 318 I CA -0.570 60.610 61.300 -0.201 0.000 1.093 318 I CB 2.063 39.867 38.000 -0.327 0.000 1.267 318 I HN 0.262 nan 8.210 nan 0.000 0.431 319 S N 5.160 120.703 115.700 -0.262 0.000 2.632 319 S HA 0.379 4.852 4.470 0.005 0.000 0.267 319 S C 1.007 175.471 174.600 -0.226 0.000 1.276 319 S CA -0.562 57.529 58.200 -0.182 0.000 0.998 319 S CB 1.472 64.590 63.200 -0.137 0.000 0.953 319 S HN 0.661 nan 8.310 nan 0.000 0.547 320 R N 0.578 120.994 120.500 -0.139 0.000 2.096 320 R HA -0.092 4.251 4.340 0.005 0.000 0.235 320 R C 2.065 178.276 176.300 -0.148 0.000 1.127 320 R CA 1.851 57.870 56.100 -0.133 0.000 0.968 320 R CB -0.445 29.814 30.300 -0.069 0.000 0.861 320 R HN 0.718 nan 8.270 nan 0.000 0.440 321 E N 0.601 120.727 120.200 -0.123 0.000 2.077 321 E HA -0.177 4.176 4.350 0.005 0.000 0.193 321 E C 1.775 178.303 176.600 -0.119 0.000 0.989 321 E CA 1.296 57.636 56.400 -0.099 0.000 0.800 321 E CB 0.010 29.669 29.700 -0.067 0.000 0.746 321 E HN 0.376 nan 8.360 nan 0.000 0.452 322 E N -0.042 120.035 120.200 -0.204 0.000 2.047 322 E HA -0.144 4.209 4.350 0.005 0.000 0.191 322 E C 1.931 178.350 176.600 -0.301 0.000 0.987 322 E CA 0.715 56.940 56.400 -0.292 0.000 0.799 322 E CB -0.032 29.228 29.700 -0.733 0.000 0.752 322 E HN 0.172 nan 8.360 nan 0.000 0.449 323 I N 1.240 121.553 120.570 -0.428 0.000 2.226 323 I HA -0.233 3.940 4.170 0.005 0.000 0.245 323 I C 2.515 178.503 176.117 -0.216 0.000 1.100 323 I CA 1.136 62.178 61.300 -0.430 0.000 1.374 323 I CB -1.456 36.153 38.000 -0.651 0.000 1.057 323 I HN 0.035 nan 8.210 nan 0.000 0.413 324 A N 0.371 123.094 122.820 -0.162 0.000 1.917 324 A HA -0.279 4.044 4.320 0.005 0.000 0.219 324 A C 2.386 179.925 177.584 -0.076 0.000 1.182 324 A CA 2.117 54.091 52.037 -0.105 0.000 0.633 324 A CB -0.763 18.182 19.000 -0.092 0.000 0.819 324 A HN 0.535 nan 8.150 nan 0.000 0.448 325 E N -0.355 119.821 120.200 -0.041 0.000 2.077 325 E HA -0.105 4.248 4.350 0.005 0.000 0.193 325 E C 2.175 178.788 176.600 0.022 0.000 0.989 325 E CA 0.957 57.358 56.400 0.002 0.000 0.800 325 E CB -0.264 29.474 29.700 0.064 0.000 0.746 325 E HN 0.553 nan 8.360 nan 0.000 0.452 326 A N 0.462 123.325 122.820 0.071 0.000 1.908 326 A HA -0.162 4.161 4.320 0.005 0.000 0.218 326 A C 2.384 179.970 177.584 0.004 0.000 1.181 326 A CA 1.581 53.651 52.037 0.056 0.000 0.627 326 A CB -0.664 18.402 19.000 0.110 0.000 0.818 326 A HN 0.234 nan 8.150 nan 0.000 0.445 327 V N -1.632 118.275 119.914 -0.012 0.000 2.358 327 V HA 0.012 4.135 4.120 0.005 0.000 0.246 327 V C 1.047 177.171 176.094 0.050 0.000 1.047 327 V CA 1.737 64.057 62.300 0.034 0.000 1.035 327 V CB -0.050 31.785 31.823 0.020 0.000 0.658 327 V HN 0.392 nan 8.190 nan 0.000 0.452 328 V N -1.022 118.837 119.914 -0.092 0.000 2.851 328 V HA 0.793 4.916 4.120 0.005 0.000 0.307 328 V C 0.191 176.169 176.094 -0.193 0.000 1.129 328 V CA -0.144 61.986 62.300 -0.285 0.000 0.932 328 V CB 1.544 32.913 31.823 -0.757 0.000 1.024 328 V HN 0.301 nan 8.190 nan 0.000 0.426 329 G N 0.000 108.705 108.800 -0.159 0.000 5.446 329 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 329 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 329 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925