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 1smk_1_G DATA FIRST_RESID 44 DATA SEQUENCE GFKVAILGAA GGIGQPLAML MKMNPLVSVL HLYDVVNAPG VTADISHMDT DATA SEQUENCE GAVVRGFLGQ QQLEAALTGM DLIIVPAGVP RKPGMTRDDL FKINAGIVKT DATA SEQUENCE LCEGIAKCCP RAIVNLISNP VNSTVPIAAE VFKKAGTYDP KRLLGVTMLD DATA SEQUENCE VVRANTFVAE VLGLDPRDVD VPVVGGHAGV TILPLLSQVK PPSSFTQEEI DATA SEQUENCE SYLTDRIQNG GTEVVEAKAG AGSATLSMAY AAVKFADACL RGLRGDAGVI DATA SEQUENCE ECAFVSSQVT ELPFFASKVR LGRNGIEEVY SLGPLNEYER IGLEKAKKEL DATA SEQUENCE AGSIEKGVSF IRS 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 44 G C 0.000 174.578 174.900 -0.537 0.000 0.946 44 G CA 0.000 44.838 45.100 -0.436 0.000 0.502 45 F N 0.984 120.913 119.950 -0.034 0.000 2.458 45 F HA 0.635 5.162 4.527 -0.000 0.000 0.330 45 F C 0.614 176.381 175.800 -0.055 0.000 1.082 45 F CA -0.641 57.332 58.000 -0.045 0.000 0.995 45 F CB 2.172 41.144 39.000 -0.047 0.000 1.170 45 F HN 0.051 nan 8.300 nan 0.000 0.478 46 K N 2.165 122.640 120.400 0.126 0.000 2.213 46 K HA 0.686 5.006 4.320 0.000 0.000 0.270 46 K C -1.193 175.396 176.600 -0.019 0.000 1.002 46 K CA -0.620 55.663 56.287 -0.007 0.000 0.868 46 K CB 1.930 34.376 32.500 -0.091 0.000 1.093 46 K HN 0.341 nan 8.250 nan 0.000 0.454 47 V N 1.577 121.471 119.914 -0.032 0.000 2.823 47 V HA 0.700 4.820 4.120 0.000 0.000 0.312 47 V C -0.728 175.358 176.094 -0.014 0.000 1.072 47 V CA -0.947 61.343 62.300 -0.018 0.000 0.937 47 V CB 1.865 33.696 31.823 0.015 0.000 1.013 47 V HN 0.907 nan 8.190 nan 0.000 0.430 48 A N 4.444 127.267 122.820 0.005 0.000 2.386 48 A HA 0.918 5.238 4.320 0.000 0.000 0.311 48 A C -1.024 176.605 177.584 0.074 0.000 1.068 48 A CA -0.541 51.528 52.037 0.053 0.000 0.743 48 A CB 1.146 20.155 19.000 0.015 0.000 1.258 48 A HN 0.741 nan 8.150 nan 0.000 0.429 49 I N 3.015 123.653 120.570 0.114 0.000 2.382 49 I HA 0.249 4.419 4.170 0.000 0.000 0.285 49 I C -0.818 175.392 176.117 0.155 0.000 1.007 49 I CA -0.258 61.109 61.300 0.111 0.000 1.142 49 I CB 1.369 39.429 38.000 0.100 0.000 1.289 49 I HN 0.483 nan 8.210 nan 0.000 0.453 50 L N 6.377 127.695 121.223 0.158 0.000 2.278 50 L HA 0.506 4.846 4.340 0.000 0.000 0.287 50 L C 0.996 177.960 176.870 0.157 0.000 1.072 50 L CA -0.279 54.711 54.840 0.249 0.000 0.819 50 L CB 0.730 42.921 42.059 0.221 0.000 1.176 50 L HN 0.973 nan 8.230 nan 0.000 0.435 51 G N 2.356 111.215 108.800 0.098 0.000 2.270 51 G HA2 -0.185 3.775 3.960 0.000 0.000 0.224 51 G HA3 -0.185 3.775 3.960 0.000 0.000 0.224 51 G C 0.711 175.619 174.900 0.013 0.000 1.079 51 G CA 0.030 45.138 45.100 0.013 0.000 0.807 51 G HN 0.849 nan 8.290 nan 0.000 0.492 52 A N -0.621 122.208 122.820 0.016 0.000 2.119 52 A HA 0.515 4.835 4.320 0.000 0.000 0.217 52 A C 2.509 180.097 177.584 0.006 0.000 1.153 52 A CA 1.959 54.014 52.037 0.030 0.000 0.692 52 A CB -0.191 18.845 19.000 0.060 0.000 0.799 52 A HN 1.862 nan 8.150 nan 0.000 0.458 53 A N -0.363 122.443 122.820 -0.024 0.000 2.218 53 A HA 0.462 4.782 4.320 0.000 0.000 0.209 53 A C 1.456 179.029 177.584 -0.017 0.000 1.168 53 A CA 0.682 52.704 52.037 -0.026 0.000 0.804 53 A CB -0.737 18.234 19.000 -0.048 0.000 0.834 53 A HN 0.617 nan 8.150 nan 0.000 0.482 54 G N -1.599 107.194 108.800 -0.011 0.000 2.611 54 G HA2 0.369 4.329 3.960 0.000 0.000 0.273 54 G HA3 0.369 4.329 3.960 0.000 0.000 0.273 54 G C 1.111 176.013 174.900 0.005 0.000 1.305 54 G CA 0.038 45.136 45.100 -0.005 0.000 1.010 54 G HN 0.402 nan 8.290 nan 0.000 0.509 55 G N -1.017 107.787 108.800 0.007 0.000 2.422 55 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 55 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 55 G C 1.541 176.454 174.900 0.021 0.000 1.140 55 G CA 0.720 45.827 45.100 0.012 0.000 0.775 55 G HN 0.453 nan 8.290 nan 0.000 0.545 56 I N 0.556 121.140 120.570 0.024 0.000 2.494 56 I HA 0.085 4.255 4.170 0.000 0.000 0.250 56 I C 3.037 179.177 176.117 0.037 0.000 1.112 56 I CA 0.610 61.930 61.300 0.034 0.000 1.438 56 I CB -0.332 37.689 38.000 0.035 0.000 1.111 56 I HN 0.212 nan 8.210 nan 0.000 0.431 57 G N 0.575 109.394 108.800 0.031 0.000 2.553 57 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 57 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 57 G C 1.488 176.410 174.900 0.036 0.000 1.195 57 G CA 0.714 45.835 45.100 0.035 0.000 0.779 57 G HN 0.358 nan 8.290 nan 0.000 0.577 58 Q N 0.505 120.321 119.800 0.026 0.000 1.985 58 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 58 Q C 0.331 176.352 176.000 0.034 0.000 0.996 58 Q CA 2.186 58.004 55.803 0.025 0.000 0.851 58 Q CB -1.001 27.746 28.738 0.015 0.000 0.921 58 Q HN 0.454 nan 8.270 nan 0.000 0.418 59 P HA -0.170 nan 4.420 nan 0.000 0.219 59 P C 1.496 178.829 177.300 0.056 0.000 1.146 59 P CA 1.032 64.159 63.100 0.045 0.000 0.808 59 P CB -0.033 31.696 31.700 0.048 0.000 0.779 60 L N 0.460 121.717 121.223 0.056 0.000 2.027 60 L HA -0.004 4.336 4.340 0.000 0.000 0.206 60 L C 2.530 179.434 176.870 0.057 0.000 1.074 60 L CA 2.030 56.905 54.840 0.059 0.000 0.745 60 L CB -1.740 40.352 42.059 0.056 0.000 0.898 60 L HN -0.080 nan 8.230 nan 0.000 0.433 61 A N -0.443 122.410 122.820 0.055 0.000 1.902 61 A HA -0.272 4.048 4.320 0.000 0.000 0.217 61 A C 2.444 180.061 177.584 0.055 0.000 1.181 61 A CA 2.153 54.225 52.037 0.059 0.000 0.623 61 A CB -0.741 18.294 19.000 0.058 0.000 0.818 61 A HN 0.613 nan 8.150 nan 0.000 0.443 62 M N -0.546 119.083 119.600 0.049 0.000 2.080 62 M HA -0.154 4.326 4.480 0.000 0.000 0.260 62 M C 1.972 178.304 176.300 0.052 0.000 1.068 62 M CA 1.793 57.121 55.300 0.047 0.000 1.109 62 M CB -0.295 32.330 32.600 0.042 0.000 1.342 62 M HN 0.436 nan 8.290 nan 0.000 0.405 63 L N -0.215 121.043 121.223 0.058 0.000 2.046 63 L HA -0.250 4.090 4.340 0.000 0.000 0.208 63 L C 2.646 179.548 176.870 0.054 0.000 1.077 63 L CA 0.934 55.811 54.840 0.062 0.000 0.747 63 L CB -0.592 41.511 42.059 0.074 0.000 0.896 63 L HN 0.396 nan 8.230 nan 0.000 0.432 64 M N -0.249 119.382 119.600 0.053 0.000 2.117 64 M HA -0.219 4.261 4.480 0.000 0.000 0.262 64 M C 2.271 178.602 176.300 0.053 0.000 1.065 64 M CA 1.586 56.916 55.300 0.050 0.000 1.114 64 M CB -0.986 31.646 32.600 0.052 0.000 1.361 64 M HN 0.048 nan 8.290 nan 0.000 0.408 65 K N 0.624 121.058 120.400 0.056 0.000 2.113 65 K HA -0.078 4.242 4.320 0.000 0.000 0.208 65 K C 1.731 178.361 176.600 0.051 0.000 1.047 65 K CA 1.521 57.842 56.287 0.057 0.000 0.928 65 K CB -0.284 32.250 32.500 0.057 0.000 0.716 65 K HN 0.346 nan 8.250 nan 0.000 0.446 66 M N 0.482 120.112 119.600 0.049 0.000 2.562 66 M HA -0.029 4.451 4.480 0.000 0.000 0.257 66 M C 0.470 176.796 176.300 0.043 0.000 1.099 66 M CA 0.151 55.478 55.300 0.045 0.000 1.099 66 M CB -0.159 32.469 32.600 0.047 0.000 1.427 66 M HN 0.037 nan 8.290 nan 0.000 0.489 67 N N 2.325 121.052 118.700 0.044 0.000 2.420 67 N HA 0.065 4.805 4.740 0.000 0.000 0.262 67 N C -1.840 173.696 175.510 0.045 0.000 1.144 67 N CA -1.184 51.892 53.050 0.043 0.000 0.952 67 N CB 1.202 39.715 38.487 0.042 0.000 1.081 67 N HN 0.021 nan 8.380 nan 0.000 0.480 68 P HA -0.086 nan 4.420 nan 0.000 0.225 68 P C 1.090 178.412 177.300 0.037 0.000 1.148 68 P CA 0.836 63.956 63.100 0.032 0.000 0.779 68 P CB 0.401 32.116 31.700 0.025 0.000 0.780 69 L N -0.938 120.326 121.223 0.069 0.000 2.591 69 L HA 0.086 4.426 4.340 0.000 0.000 0.228 69 L C 0.665 177.627 176.870 0.153 0.000 1.133 69 L CA 0.043 54.958 54.840 0.125 0.000 0.880 69 L CB -0.029 42.157 42.059 0.212 0.000 1.033 69 L HN -0.248 nan 8.230 nan 0.000 0.450 70 V N -0.079 119.891 119.914 0.094 0.000 2.350 70 V HA 0.118 4.238 4.120 0.000 0.000 0.276 70 V C 1.085 177.204 176.094 0.042 0.000 1.028 70 V CA 0.180 62.532 62.300 0.086 0.000 0.860 70 V CB 1.383 33.248 31.823 0.071 0.000 0.990 70 V HN 0.298 nan 8.190 nan 0.000 0.453 71 S N 4.162 119.875 115.700 0.021 0.000 2.427 71 S HA 0.176 4.646 4.470 0.000 0.000 0.224 71 S C 0.473 175.081 174.600 0.014 0.000 1.047 71 S CA 0.072 58.270 58.200 -0.003 0.000 0.953 71 S CB 0.383 63.557 63.200 -0.043 0.000 0.824 71 S HN 0.412 nan 8.310 nan 0.000 0.502 72 V N 2.291 122.210 119.914 0.008 0.000 2.487 72 V HA 0.653 4.773 4.120 0.000 0.000 0.298 72 V C -1.236 174.860 176.094 0.004 0.000 1.028 72 V CA -0.741 61.562 62.300 0.004 0.000 0.860 72 V CB 1.535 33.319 31.823 -0.065 0.000 0.991 72 V HN 0.475 nan 8.190 nan 0.000 0.427 73 L N 4.887 126.163 121.223 0.088 0.000 2.342 73 L HA 0.551 4.891 4.340 0.000 0.000 0.276 73 L C -0.508 176.536 176.870 0.290 0.000 0.997 73 L CA 0.123 55.039 54.840 0.125 0.000 0.838 73 L CB 0.983 43.112 42.059 0.116 0.000 1.224 73 L HN 0.674 nan 8.230 nan 0.000 0.416 74 H N 6.006 125.149 119.070 0.122 0.000 2.556 74 H HA 0.437 4.993 4.556 0.000 0.000 0.310 74 H C -0.849 174.586 175.328 0.179 0.000 1.057 74 H CA -0.850 55.311 56.048 0.188 0.000 1.264 74 H CB 1.235 30.984 29.762 -0.022 0.000 1.404 74 H HN 0.451 nan 8.280 nan 0.000 0.462 75 L N 4.990 126.431 121.223 0.364 0.000 2.265 75 L HA 0.232 4.572 4.340 0.000 0.000 0.289 75 L C -0.761 176.302 176.870 0.321 0.000 1.033 75 L CA -0.639 54.357 54.840 0.260 0.000 0.814 75 L CB 0.477 42.637 42.059 0.169 0.000 1.203 75 L HN 0.552 nan 8.230 nan 0.000 0.423 76 Y N 3.830 124.211 120.300 0.135 0.000 2.509 76 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 76 Y C -0.564 175.385 175.900 0.082 0.000 1.038 76 Y CA -0.406 57.767 58.100 0.122 0.000 1.089 76 Y CB 1.682 40.176 38.460 0.055 0.000 1.241 76 Y HN 0.585 nan 8.280 nan 0.000 0.468 77 D N 1.311 120.962 120.400 -1.249 0.000 2.808 77 D HA 0.081 4.721 4.640 0.000 0.000 0.294 77 D C -0.427 175.395 176.300 -0.797 0.000 1.278 77 D CA 0.054 53.523 54.000 -0.885 0.000 0.756 77 D CB 1.377 41.982 40.800 -0.325 0.000 1.271 77 D HN 0.533 nan 8.370 nan 0.000 0.425 78 V N -1.056 118.627 119.914 -0.385 0.000 3.590 78 V HA 0.357 4.477 4.120 0.000 0.000 0.265 78 V C 0.585 176.609 176.094 -0.116 0.000 1.239 78 V CA 0.901 63.089 62.300 -0.186 0.000 1.117 78 V CB -0.049 31.727 31.823 -0.078 0.000 0.818 78 V HN 0.430 nan 8.190 nan 0.000 0.451 79 V N -3.625 116.215 119.914 -0.124 0.000 3.087 79 V HA 0.606 4.726 4.120 0.000 0.000 0.306 79 V C 0.216 176.265 176.094 -0.075 0.000 1.187 79 V CA -0.341 61.913 62.300 -0.077 0.000 0.999 79 V CB 1.443 33.234 31.823 -0.053 0.000 1.049 79 V HN 0.199 nan 8.190 nan 0.000 0.431 80 N N 0.157 118.824 118.700 -0.054 0.000 2.758 80 N HA -0.327 4.413 4.740 0.000 0.000 0.245 80 N C 1.400 176.882 175.510 -0.047 0.000 1.059 80 N CA 1.849 54.872 53.050 -0.045 0.000 0.900 80 N CB -1.193 37.272 38.487 -0.038 0.000 1.145 80 N HN 1.488 nan 8.380 nan 0.000 0.590 81 A N 0.897 123.681 122.820 -0.060 0.000 1.884 81 A HA -0.141 4.179 4.320 0.000 0.000 0.219 81 A C -0.081 177.485 177.584 -0.030 0.000 1.197 81 A CA 2.301 54.312 52.037 -0.043 0.000 0.637 81 A CB -1.459 17.512 19.000 -0.048 0.000 0.827 81 A HN 0.354 nan 8.150 nan 0.000 0.450 82 P HA -0.118 nan 4.420 nan 0.000 0.216 82 P C 1.733 179.005 177.300 -0.046 0.000 1.153 82 P CA 1.796 64.866 63.100 -0.049 0.000 0.858 82 P CB -0.372 31.297 31.700 -0.052 0.000 0.789 83 G N -0.486 108.289 108.800 -0.042 0.000 2.421 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 83 G C 1.630 176.500 174.900 -0.050 0.000 1.171 83 G CA 0.688 45.761 45.100 -0.046 0.000 0.775 83 G HN 0.149 nan 8.290 nan 0.000 0.543 84 V N 0.865 120.757 119.914 -0.036 0.000 2.407 84 V HA -0.169 3.951 4.120 0.000 0.000 0.248 84 V C 3.131 179.208 176.094 -0.028 0.000 1.055 84 V CA 2.287 64.570 62.300 -0.028 0.000 1.049 84 V CB -0.789 31.027 31.823 -0.012 0.000 0.662 84 V HN 0.371 nan 8.190 nan 0.000 0.455 85 T N 0.295 114.836 114.554 -0.021 0.000 2.737 85 T HA -0.136 4.214 4.350 0.000 0.000 0.265 85 T C 2.100 176.773 174.700 -0.046 0.000 1.038 85 T CA 1.599 63.692 62.100 -0.011 0.000 1.144 85 T CB -0.416 68.448 68.868 -0.006 0.000 0.866 85 T HN 0.569 nan 8.240 nan 0.000 0.434 86 A N 1.764 124.537 122.820 -0.078 0.000 1.908 86 A HA -0.212 4.108 4.320 0.000 0.000 0.218 86 A C 2.185 179.592 177.584 -0.296 0.000 1.181 86 A CA 2.097 54.050 52.037 -0.140 0.000 0.627 86 A CB -0.813 18.113 19.000 -0.123 0.000 0.818 86 A HN 0.494 nan 8.150 nan 0.000 0.445 87 D N 0.109 120.377 120.400 -0.220 0.000 2.084 87 D HA -0.135 4.505 4.640 0.000 0.000 0.194 87 D C 1.829 178.038 176.300 -0.151 0.000 0.990 87 D CA 1.488 55.353 54.000 -0.225 0.000 0.826 87 D CB -0.286 40.449 40.800 -0.108 0.000 0.971 87 D HN 0.478 nan 8.370 nan 0.000 0.453 88 I N 0.895 121.425 120.570 -0.066 0.000 2.394 88 I HA -0.232 3.938 4.170 0.000 0.000 0.251 88 I C 2.418 178.552 176.117 0.030 0.000 1.136 88 I CA 1.099 62.398 61.300 -0.003 0.000 1.425 88 I CB -0.291 37.722 38.000 0.021 0.000 1.079 88 I HN 0.073 nan 8.210 nan 0.000 0.425 89 S N -0.389 115.324 115.700 0.020 0.000 2.442 89 S HA -0.231 4.239 4.470 0.000 0.000 0.236 89 S C 1.685 176.407 174.600 0.203 0.000 1.007 89 S CA 1.088 59.344 58.200 0.094 0.000 0.965 89 S CB -0.881 62.376 63.200 0.094 0.000 0.773 89 S HN 0.572 nan 8.310 nan 0.000 0.504 90 H N 0.105 119.186 119.070 0.018 0.000 2.547 90 H HA 0.263 4.819 4.556 0.000 0.000 0.272 90 H C 0.220 175.559 175.328 0.017 0.000 0.989 90 H CA -0.025 56.032 56.048 0.015 0.000 1.214 90 H CB -0.072 29.698 29.762 0.012 0.000 1.389 90 H HN 0.421 nan 8.280 nan 0.000 0.577 91 M N 2.400 122.084 119.600 0.140 0.000 2.238 91 M HA -0.056 4.424 4.480 0.000 0.000 0.350 91 M C 0.146 176.486 176.300 0.065 0.000 1.321 91 M CA -0.117 55.234 55.300 0.086 0.000 1.097 91 M CB 0.603 33.243 32.600 0.067 0.000 1.713 91 M HN 0.159 nan 8.290 nan 0.000 0.455 92 D N 2.064 122.493 120.400 0.048 0.000 2.934 92 D HA 0.033 4.673 4.640 0.000 0.000 0.237 92 D C -0.058 176.261 176.300 0.031 0.000 1.158 92 D CA -0.277 53.742 54.000 0.033 0.000 0.971 92 D CB -0.723 40.091 40.800 0.022 0.000 1.123 92 D HN 0.565 nan 8.370 nan 0.000 0.467 93 T N -5.293 109.283 114.554 0.037 0.000 2.938 93 T HA 0.562 4.912 4.350 0.000 0.000 0.285 93 T C 1.506 176.225 174.700 0.032 0.000 1.028 93 T CA -0.455 61.665 62.100 0.034 0.000 1.005 93 T CB 1.574 70.465 68.868 0.039 0.000 1.157 93 T HN 0.005 nan 8.240 nan 0.000 0.550 94 G N 0.473 109.289 108.800 0.027 0.000 2.446 94 G HA2 0.201 4.161 3.960 0.000 0.000 0.217 94 G HA3 0.201 4.161 3.960 0.000 0.000 0.217 94 G C 0.857 175.773 174.900 0.028 0.000 1.168 94 G CA 0.372 45.485 45.100 0.022 0.000 0.771 94 G HN 1.277 nan 8.290 nan 0.000 0.551 95 A N -0.213 122.629 122.820 0.036 0.000 2.540 95 A HA 0.444 4.764 4.320 0.000 0.000 0.239 95 A C 0.002 177.620 177.584 0.056 0.000 1.061 95 A CA -0.064 52.000 52.037 0.045 0.000 0.758 95 A CB 0.443 19.475 19.000 0.053 0.000 0.991 95 A HN 0.368 nan 8.150 nan 0.000 0.502 96 V N 3.795 123.747 119.914 0.063 0.000 2.439 96 V HA 0.420 4.540 4.120 0.000 0.000 0.282 96 V C 0.260 176.424 176.094 0.117 0.000 1.039 96 V CA -0.382 61.966 62.300 0.080 0.000 0.913 96 V CB 1.226 33.094 31.823 0.075 0.000 0.983 96 V HN 0.750 nan 8.190 nan 0.000 0.460 97 V N 6.832 126.818 119.914 0.120 0.000 2.628 97 V HA 0.755 4.875 4.120 0.000 0.000 0.306 97 V C -0.551 175.632 176.094 0.147 0.000 1.045 97 V CA -0.572 61.822 62.300 0.157 0.000 0.905 97 V CB 1.880 33.775 31.823 0.119 0.000 0.997 97 V HN 0.866 nan 8.190 nan 0.000 0.436 98 R N 3.609 124.235 120.500 0.210 0.000 2.686 98 R HA 0.609 4.949 4.340 0.000 0.000 0.283 98 R C -0.219 176.104 176.300 0.038 0.000 0.978 98 R CA -0.308 55.827 56.100 0.058 0.000 0.897 98 R CB 2.010 32.320 30.300 0.018 0.000 1.192 98 R HN 0.934 nan 8.270 nan 0.000 0.457 99 G N 1.776 110.463 108.800 -0.189 0.000 2.371 99 G HA2 0.643 4.603 3.960 0.000 0.000 0.326 99 G HA3 0.643 4.603 3.960 0.000 0.000 0.326 99 G C -1.148 173.522 174.900 -0.384 0.000 1.127 99 G CA -0.208 44.830 45.100 -0.103 0.000 0.885 99 G HN 0.256 nan 8.290 nan 0.000 0.477 100 F N 0.956 120.926 119.950 0.034 0.000 2.518 100 F HA 0.508 5.035 4.527 0.000 0.000 0.323 100 F C -0.283 175.586 175.800 0.114 0.000 1.129 100 F CA -1.003 57.058 58.000 0.102 0.000 0.920 100 F CB 2.432 41.541 39.000 0.181 0.000 1.160 100 F HN 0.333 nan 8.300 nan 0.000 0.440 101 L N 3.050 124.391 121.223 0.197 0.000 2.341 101 L HA 0.937 5.277 4.340 0.000 0.000 0.278 101 L C -0.018 176.941 176.870 0.148 0.000 1.005 101 L CA 0.040 54.925 54.840 0.075 0.000 0.818 101 L CB 1.297 43.359 42.059 0.004 0.000 1.259 101 L HN 0.844 nan 8.230 nan 0.000 0.418 102 G N 3.525 112.387 108.800 0.103 0.000 2.781 102 G HA2 -0.237 3.723 3.960 0.000 0.000 0.683 102 G HA3 -0.237 3.723 3.960 0.000 0.000 0.683 102 G C 0.043 175.152 174.900 0.348 0.000 1.390 102 G CA 0.274 45.477 45.100 0.172 0.000 0.850 102 G HN 0.947 nan 8.290 nan 0.000 0.557 103 Q N 0.064 120.001 119.800 0.228 0.000 2.061 103 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 103 Q C 2.859 178.928 176.000 0.115 0.000 0.984 103 Q CA 3.116 59.024 55.803 0.176 0.000 0.846 103 Q CB -0.283 28.518 28.738 0.106 0.000 0.902 103 Q HN 0.859 nan 8.270 nan 0.000 0.421 104 Q N 0.021 119.886 119.800 0.107 0.000 2.084 104 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 104 Q C 0.989 177.048 176.000 0.099 0.000 0.978 104 Q CA 1.746 57.597 55.803 0.081 0.000 0.844 104 Q CB -0.457 28.322 28.738 0.068 0.000 0.898 104 Q HN 0.594 nan 8.270 nan 0.000 0.426 105 Q N 0.603 120.503 119.800 0.166 0.000 2.291 105 Q HA 0.116 4.456 4.340 0.000 0.000 0.211 105 Q C 1.378 177.507 176.000 0.215 0.000 0.925 105 Q CA -0.208 55.738 55.803 0.239 0.000 0.949 105 Q CB 0.204 29.116 28.738 0.289 0.000 1.015 105 Q HN 0.263 nan 8.270 nan 0.000 0.477 106 L N -0.173 121.043 121.223 -0.012 0.000 2.168 106 L HA -0.019 4.321 4.340 0.000 0.000 0.203 106 L C 1.729 178.428 176.870 -0.285 0.000 1.078 106 L CA 1.670 56.291 54.840 -0.365 0.000 0.780 106 L CB 0.123 41.905 42.059 -0.463 0.000 0.939 106 L HN 0.106 nan 8.230 nan 0.000 0.451 107 E N 0.095 120.215 120.200 -0.134 0.000 2.106 107 E HA -0.181 4.169 4.350 0.000 0.000 0.192 107 E C 2.136 178.676 176.600 -0.100 0.000 0.984 107 E CA 1.032 57.370 56.400 -0.102 0.000 0.806 107 E CB -0.297 29.378 29.700 -0.041 0.000 0.750 107 E HN 0.629 nan 8.360 nan 0.000 0.458 108 A N 1.734 124.529 122.820 -0.042 0.000 1.940 108 A HA -0.132 4.188 4.320 0.000 0.000 0.219 108 A C 2.406 179.770 177.584 -0.367 0.000 1.176 108 A CA 1.757 53.816 52.037 0.037 0.000 0.631 108 A CB -0.519 18.701 19.000 0.367 0.000 0.814 108 A HN 0.292 nan 8.150 nan 0.000 0.446 109 A N -0.649 121.637 122.820 -0.888 0.000 1.968 109 A HA 0.143 4.463 4.320 0.000 0.000 0.217 109 A C 2.110 179.480 177.584 -0.356 0.000 1.169 109 A CA 1.243 52.497 52.037 -1.304 0.000 0.638 109 A CB -0.405 17.916 19.000 -1.131 0.000 0.812 109 A HN 0.463 nan 8.150 nan 0.000 0.446 110 L N -0.466 120.598 121.223 -0.264 0.000 2.127 110 L HA -0.008 4.332 4.340 0.000 0.000 0.203 110 L C 0.775 177.595 176.870 -0.083 0.000 1.080 110 L CA 0.395 55.149 54.840 -0.143 0.000 0.768 110 L CB -0.967 41.010 42.059 -0.138 0.000 0.924 110 L HN 0.131 nan 8.230 nan 0.000 0.444 111 T N 0.868 115.386 114.554 -0.060 0.000 2.905 111 T HA 0.201 4.551 4.350 0.000 0.000 0.299 111 T C 1.158 175.848 174.700 -0.016 0.000 1.024 111 T CA 0.969 63.054 62.100 -0.024 0.000 1.151 111 T CB 0.634 69.505 68.868 0.005 0.000 0.987 111 T HN 0.632 nan 8.240 nan 0.000 0.535 112 G N 2.382 111.165 108.800 -0.029 0.000 2.179 112 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 112 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 112 G C 0.147 175.007 174.900 -0.067 0.000 0.977 112 G CA -0.016 45.062 45.100 -0.036 0.000 0.641 112 G HN 0.593 nan 8.290 nan 0.000 0.533 113 M N 1.612 121.164 119.600 -0.081 0.000 2.238 113 M HA 0.396 4.876 4.480 0.000 0.000 0.347 113 M C 1.092 177.361 176.300 -0.051 0.000 1.173 113 M CA -0.168 55.080 55.300 -0.086 0.000 1.147 113 M CB 0.846 33.394 32.600 -0.088 0.000 1.547 113 M HN 0.138 nan 8.290 nan 0.000 0.455 114 D N 1.480 121.862 120.400 -0.031 0.000 2.388 114 D HA 0.167 4.807 4.640 0.000 0.000 0.208 114 D C -0.330 175.930 176.300 -0.067 0.000 1.035 114 D CA 0.395 54.382 54.000 -0.023 0.000 0.875 114 D CB 0.493 41.327 40.800 0.057 0.000 0.984 114 D HN 0.310 nan 8.370 nan 0.000 0.508 115 L N 0.638 121.825 121.223 -0.059 0.000 2.445 115 L HA 0.473 4.813 4.340 0.000 0.000 0.262 115 L C -1.931 174.921 176.870 -0.029 0.000 0.974 115 L CA -0.672 54.130 54.840 -0.063 0.000 0.822 115 L CB 2.572 44.574 42.059 -0.095 0.000 1.339 115 L HN -0.214 nan 8.230 nan 0.000 0.409 116 I N 5.700 126.267 120.570 -0.006 0.000 2.468 116 I HA 0.433 4.603 4.170 0.000 0.000 0.285 116 I C -0.796 175.350 176.117 0.049 0.000 1.039 116 I CA -0.438 60.875 61.300 0.022 0.000 1.074 116 I CB 1.827 39.845 38.000 0.030 0.000 1.228 116 I HN 0.475 nan 8.210 nan 0.000 0.436 117 I N 6.763 127.367 120.570 0.056 0.000 2.321 117 I HA 0.296 4.466 4.170 0.000 0.000 0.291 117 I C -0.307 175.854 176.117 0.075 0.000 0.998 117 I CA -0.761 60.581 61.300 0.070 0.000 1.227 117 I CB 1.631 39.670 38.000 0.065 0.000 1.368 117 I HN 0.214 nan 8.210 nan 0.000 0.466 118 V N 8.560 128.518 119.914 0.073 0.000 2.250 118 V HA 0.235 4.355 4.120 0.000 0.000 0.268 118 V C -1.722 174.404 176.094 0.053 0.000 1.043 118 V CA -0.843 61.498 62.300 0.070 0.000 0.814 118 V CB 0.776 32.641 31.823 0.069 0.000 1.072 118 V HN 0.664 nan 8.190 nan 0.000 0.451 119 P HA 0.183 nan 4.420 nan 0.000 0.261 119 P C 0.653 177.973 177.300 0.033 0.000 1.268 119 P CA 0.099 63.222 63.100 0.039 0.000 0.833 119 P CB 0.675 32.401 31.700 0.042 0.000 1.231 120 A N 0.567 123.413 122.820 0.043 0.000 2.567 120 A HA 0.429 4.749 4.320 0.000 0.000 0.240 120 A C 0.860 178.453 177.584 0.016 0.000 1.053 120 A CA 1.111 53.169 52.037 0.036 0.000 0.755 120 A CB -0.831 18.208 19.000 0.065 0.000 0.978 120 A HN 0.391 nan 8.150 nan 0.000 0.507 121 G N 0.129 108.932 108.800 0.005 0.000 2.361 121 G HA2 0.497 4.457 3.960 0.000 0.000 0.299 121 G HA3 0.497 4.457 3.960 0.000 0.000 0.299 121 G C -1.258 173.635 174.900 -0.012 0.000 1.544 121 G CA -0.294 44.801 45.100 -0.009 0.000 0.860 121 G HN 1.139 nan 8.290 nan 0.000 0.610 122 V N 1.494 121.396 119.914 -0.020 0.000 2.617 122 V HA 0.426 4.546 4.120 0.000 0.000 0.298 122 V C -1.104 174.981 176.094 -0.014 0.000 1.048 122 V CA -0.999 61.291 62.300 -0.018 0.000 0.964 122 V CB 1.767 33.576 31.823 -0.023 0.000 1.004 122 V HN 0.654 nan 8.190 nan 0.000 0.466 123 P HA 0.045 nan 4.420 nan 0.000 0.214 123 P C -0.113 177.181 177.300 -0.009 0.000 1.162 123 P CA 0.137 63.233 63.100 -0.008 0.000 0.871 123 P CB 0.139 31.836 31.700 -0.006 0.000 0.783 124 R N -0.482 120.012 120.500 -0.010 0.000 2.958 124 R HA -0.108 4.232 4.340 0.000 0.000 0.277 124 R C 0.047 176.342 176.300 -0.009 0.000 0.940 124 R CA 0.247 56.341 56.100 -0.010 0.000 0.664 124 R CB -2.355 27.939 30.300 -0.011 0.000 1.551 124 R HN 0.438 nan 8.270 nan 0.000 0.455 125 K N 1.804 122.199 120.400 -0.008 0.000 2.256 125 K HA 0.150 4.470 4.320 0.000 0.000 0.255 125 K C -1.794 174.802 176.600 -0.008 0.000 1.012 125 K CA -0.511 55.772 56.287 -0.007 0.000 0.841 125 K CB -0.307 32.189 32.500 -0.006 0.000 1.025 125 K HN 0.167 nan 8.250 nan 0.000 0.527 126 P HA 0.061 nan 4.420 nan 0.000 0.263 126 P C -0.089 177.207 177.300 -0.007 0.000 1.247 126 P CA 0.269 63.364 63.100 -0.008 0.000 0.876 126 P CB 0.225 31.921 31.700 -0.007 0.000 0.928 127 G N 2.625 111.421 108.800 -0.007 0.000 4.242 127 G HA2 0.107 4.067 3.960 0.000 0.000 0.159 127 G HA3 0.107 4.067 3.960 0.000 0.000 0.159 127 G C -0.151 174.744 174.900 -0.007 0.000 0.921 127 G CA -0.153 44.943 45.100 -0.007 0.000 0.910 127 G HN 0.431 nan 8.290 nan 0.000 0.419 128 M N 2.016 121.611 119.600 -0.008 0.000 2.331 128 M HA 0.411 4.891 4.480 0.000 0.000 0.228 128 M C -1.503 174.792 176.300 -0.008 0.000 0.986 128 M CA -0.081 55.215 55.300 -0.007 0.000 0.972 128 M CB 2.362 34.958 32.600 -0.007 0.000 2.359 128 M HN 0.075 nan 8.290 nan 0.000 0.459 129 T N 0.999 115.548 114.554 -0.008 0.000 2.865 129 T HA 0.766 5.116 4.350 0.000 0.000 0.294 129 T C 0.255 174.950 174.700 -0.008 0.000 1.119 129 T CA -0.513 61.582 62.100 -0.008 0.000 1.007 129 T CB 2.332 71.193 68.868 -0.011 0.000 1.225 129 T HN 0.773 nan 8.240 nan 0.000 0.515 130 R N 0.629 121.126 120.500 -0.006 0.000 1.494 130 R HA -0.165 4.175 4.340 0.000 0.000 0.031 130 R C 0.968 177.273 176.300 0.009 0.000 0.955 130 R CA 1.917 58.012 56.100 -0.008 0.000 1.936 130 R CB -1.874 28.413 30.300 -0.022 0.000 0.238 130 R HN 0.744 nan 8.270 nan 0.000 0.726 131 D N 1.078 121.479 120.400 0.001 0.000 2.301 131 D HA 0.042 4.682 4.640 0.000 0.000 0.206 131 D C 1.106 177.437 176.300 0.052 0.000 0.979 131 D CA 1.112 55.123 54.000 0.019 0.000 0.874 131 D CB -0.015 40.772 40.800 -0.021 0.000 0.968 131 D HN 0.332 nan 8.370 nan 0.000 0.510 132 D N 0.211 120.624 120.400 0.021 0.000 2.178 132 D HA -0.135 4.505 4.640 0.000 0.000 0.202 132 D C 2.072 178.375 176.300 0.004 0.000 0.974 132 D CA 0.440 54.446 54.000 0.010 0.000 0.841 132 D CB 0.030 40.830 40.800 -0.001 0.000 0.953 132 D HN 0.261 nan 8.370 nan 0.000 0.478 133 L N 0.322 121.554 121.223 0.015 0.000 2.027 133 L HA -0.085 4.255 4.340 0.000 0.000 0.206 133 L C 2.148 179.009 176.870 -0.015 0.000 1.074 133 L CA 1.284 56.123 54.840 -0.001 0.000 0.745 133 L CB -0.909 41.156 42.059 0.010 0.000 0.898 133 L HN -0.114 nan 8.230 nan 0.000 0.433 134 F N 0.775 120.658 119.950 -0.111 0.000 2.063 134 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 134 F C 2.411 178.066 175.800 -0.241 0.000 1.109 134 F CA 2.272 60.175 58.000 -0.161 0.000 1.212 134 F CB -0.332 38.572 39.000 -0.160 0.000 0.973 134 F HN 0.072 nan 8.300 nan 0.000 0.480 135 K N 0.241 120.540 120.400 -0.169 0.000 2.044 135 K HA -0.224 4.096 4.320 0.000 0.000 0.210 135 K C 2.006 178.403 176.600 -0.339 0.000 1.049 135 K CA 2.288 58.390 56.287 -0.307 0.000 0.927 135 K CB -0.497 31.939 32.500 -0.106 0.000 0.713 135 K HN 0.363 nan 8.250 nan 0.000 0.443 136 I N 1.321 121.768 120.570 -0.204 0.000 2.054 136 I HA -0.319 3.851 4.170 0.000 0.000 0.231 136 I C 1.783 177.787 176.117 -0.189 0.000 1.052 136 I CA 1.378 62.589 61.300 -0.148 0.000 1.320 136 I CB -0.585 37.362 38.000 -0.088 0.000 1.063 136 I HN 0.125 nan 8.210 nan 0.000 0.393 137 N N 1.024 119.609 118.700 -0.191 0.000 2.247 137 N HA -0.202 4.538 4.740 0.000 0.000 0.189 137 N C 1.654 177.002 175.510 -0.269 0.000 1.009 137 N CA 1.537 54.479 53.050 -0.181 0.000 0.872 137 N CB -0.468 37.931 38.487 -0.147 0.000 0.980 137 N HN 0.470 nan 8.380 nan 0.000 0.436 138 A N 0.259 122.768 122.820 -0.518 0.000 1.845 138 A HA 0.008 4.328 4.320 0.000 0.000 0.215 138 A C 2.435 179.935 177.584 -0.139 0.000 1.195 138 A CA 1.869 53.529 52.037 -0.629 0.000 0.616 138 A CB -1.322 16.737 19.000 -1.568 0.000 0.832 138 A HN 0.346 nan 8.150 nan 0.000 0.443 139 G N 0.052 108.794 108.800 -0.098 0.000 2.459 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 139 G C 1.545 176.466 174.900 0.035 0.000 1.183 139 G CA 1.172 46.331 45.100 0.098 0.000 0.776 139 G HN 0.472 nan 8.290 nan 0.000 0.552 140 I N 0.331 120.891 120.570 -0.016 0.000 2.113 140 I HA -0.235 3.935 4.170 0.000 0.000 0.242 140 I C 2.821 178.941 176.117 0.005 0.000 1.064 140 I CA 0.958 62.259 61.300 0.001 0.000 1.320 140 I CB -0.513 37.478 38.000 -0.014 0.000 1.028 140 I HN 0.044 nan 8.210 nan 0.000 0.406 141 V N 1.061 120.959 119.914 -0.026 0.000 2.332 141 V HA -0.334 3.786 4.120 0.000 0.000 0.248 141 V C 2.568 178.646 176.094 -0.026 0.000 1.055 141 V CA 2.140 64.423 62.300 -0.028 0.000 1.038 141 V CB -0.777 31.010 31.823 -0.061 0.000 0.651 141 V HN 0.454 nan 8.190 nan 0.000 0.450 142 K N 0.591 120.990 120.400 -0.002 0.000 1.991 142 K HA -0.266 4.054 4.320 0.000 0.000 0.212 142 K C 2.274 178.865 176.600 -0.016 0.000 1.049 142 K CA 2.499 58.776 56.287 -0.017 0.000 0.932 142 K CB -0.600 31.919 32.500 0.031 0.000 0.717 142 K HN 0.658 nan 8.250 nan 0.000 0.441 143 T N -0.060 114.501 114.554 0.011 0.000 2.803 143 T HA -0.125 4.225 4.350 0.000 0.000 0.269 143 T C 2.100 176.810 174.700 0.017 0.000 1.052 143 T CA 1.320 63.430 62.100 0.016 0.000 1.136 143 T CB -0.313 68.574 68.868 0.032 0.000 0.864 143 T HN 0.230 nan 8.240 nan 0.000 0.467 144 L N -0.006 121.231 121.223 0.023 0.000 2.131 144 L HA 0.072 4.412 4.340 0.000 0.000 0.206 144 L C 3.040 179.938 176.870 0.047 0.000 1.087 144 L CA 0.653 55.508 54.840 0.024 0.000 0.767 144 L CB -0.676 41.412 42.059 0.048 0.000 0.917 144 L HN 0.362 nan 8.230 nan 0.000 0.441 145 C N 0.135 119.460 119.300 0.042 0.000 2.432 145 C HA -0.099 4.361 4.460 0.000 0.000 0.280 145 C C 2.583 177.691 174.990 0.197 0.000 1.353 145 C CA 0.485 59.566 59.018 0.104 0.000 1.766 145 C CB -0.745 26.871 27.740 -0.208 0.000 1.924 145 C HN 0.502 nan 8.230 nan 0.000 0.509 146 E N 0.621 120.869 120.200 0.080 0.000 2.047 146 E HA -0.101 4.249 4.350 0.000 0.000 0.191 146 E C 2.443 179.087 176.600 0.073 0.000 0.987 146 E CA 1.375 57.820 56.400 0.075 0.000 0.799 146 E CB -0.401 29.314 29.700 0.024 0.000 0.752 146 E HN 0.718 nan 8.360 nan 0.000 0.449 147 G N 1.657 110.478 108.800 0.035 0.000 2.433 147 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 147 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 147 G C 1.632 176.539 174.900 0.013 0.000 1.186 147 G CA 0.686 45.782 45.100 -0.006 0.000 0.779 147 G HN 0.095 nan 8.290 nan 0.000 0.543 148 I N 1.604 122.209 120.570 0.057 0.000 2.118 148 I HA -0.295 3.875 4.170 0.000 0.000 0.241 148 I C 3.313 179.429 176.117 -0.001 0.000 1.070 148 I CA 1.306 62.638 61.300 0.052 0.000 1.327 148 I CB -0.373 37.724 38.000 0.162 0.000 1.034 148 I HN 0.259 nan 8.210 nan 0.000 0.405 149 A N 0.141 123.021 122.820 0.100 0.000 2.076 149 A HA -0.268 4.052 4.320 0.000 0.000 0.220 149 A C 2.374 179.950 177.584 -0.015 0.000 1.160 149 A CA 2.063 54.094 52.037 -0.010 0.000 0.653 149 A CB -0.484 18.664 19.000 0.248 0.000 0.801 149 A HN 0.472 nan 8.150 nan 0.000 0.455 150 K N -1.475 118.931 120.400 0.010 0.000 2.202 150 K HA 0.005 4.325 4.320 0.000 0.000 0.201 150 K C 1.496 178.082 176.600 -0.025 0.000 1.051 150 K CA 1.268 57.552 56.287 -0.005 0.000 0.977 150 K CB -0.019 32.484 32.500 0.005 0.000 0.792 150 K HN 0.494 nan 8.250 nan 0.000 0.469 151 C N 0.098 119.377 119.300 -0.035 0.000 2.700 151 C HA 0.236 4.696 4.460 0.000 0.000 0.297 151 C C 1.238 176.197 174.990 -0.052 0.000 1.293 151 C CA -0.566 58.426 59.018 -0.042 0.000 1.756 151 C CB -0.340 27.369 27.740 -0.053 0.000 2.210 151 C HN 0.693 nan 8.230 nan 0.000 0.553 152 C N -1.868 117.392 119.300 -0.065 0.000 3.236 152 C HA 0.289 4.749 4.460 0.000 0.000 0.208 152 C C -0.975 173.947 174.990 -0.113 0.000 1.879 152 C CA -1.262 57.710 59.018 -0.076 0.000 1.262 152 C CB -1.246 26.452 27.740 -0.070 0.000 2.186 152 C HN 0.325 nan 8.230 nan 0.000 0.552 153 P HA -0.190 nan 4.420 nan 0.000 0.221 153 P C 1.011 178.192 177.300 -0.198 0.000 1.141 153 P CA 1.538 64.518 63.100 -0.200 0.000 0.794 153 P CB 0.082 31.695 31.700 -0.145 0.000 0.764 154 R N -0.977 119.442 120.500 -0.135 0.000 2.432 154 R HA 0.392 4.732 4.340 0.000 0.000 0.260 154 R C 0.802 177.040 176.300 -0.104 0.000 0.935 154 R CA -0.255 55.775 56.100 -0.117 0.000 1.080 154 R CB 0.509 30.759 30.300 -0.084 0.000 1.155 154 R HN 0.109 nan 8.270 nan 0.000 0.531 155 A N 1.470 124.226 122.820 -0.107 0.000 2.322 155 A HA 0.364 4.684 4.320 0.000 0.000 0.269 155 A C 0.249 177.783 177.584 -0.082 0.000 1.094 155 A CA -0.429 51.558 52.037 -0.084 0.000 0.807 155 A CB 0.435 19.393 19.000 -0.070 0.000 1.047 155 A HN 0.043 nan 8.150 nan 0.000 0.487 156 I N 2.169 122.694 120.570 -0.075 0.000 2.441 156 I HA 0.198 4.368 4.170 0.000 0.000 0.287 156 I C -0.002 176.109 176.117 -0.010 0.000 1.049 156 I CA 0.023 61.289 61.300 -0.057 0.000 1.381 156 I CB 0.592 38.533 38.000 -0.098 0.000 1.409 156 I HN 0.237 nan 8.210 nan 0.000 0.523 157 V N 6.898 126.840 119.914 0.047 0.000 2.435 157 V HA 0.352 4.472 4.120 0.000 0.000 0.290 157 V C 0.092 176.270 176.094 0.138 0.000 1.030 157 V CA -0.749 61.612 62.300 0.101 0.000 0.881 157 V CB 1.562 33.491 31.823 0.177 0.000 0.983 157 V HN 0.601 nan 8.190 nan 0.000 0.445 158 N N 3.821 122.603 118.700 0.137 0.000 2.936 158 N HA 0.346 5.086 4.740 0.000 0.000 0.243 158 N C -0.811 174.771 175.510 0.120 0.000 1.149 158 N CA -0.406 52.760 53.050 0.194 0.000 0.914 158 N CB 1.102 39.729 38.487 0.234 0.000 1.179 158 N HN 0.554 nan 8.380 nan 0.000 0.502 159 L N 2.503 123.783 121.223 0.095 0.000 2.361 159 L HA 0.353 4.693 4.340 0.000 0.000 0.278 159 L C 0.724 177.592 176.870 -0.004 0.000 1.113 159 L CA 0.585 55.455 54.840 0.051 0.000 0.849 159 L CB 0.205 42.295 42.059 0.052 0.000 1.155 159 L HN 0.485 nan 8.230 nan 0.000 0.452 160 I N 1.340 121.908 120.570 -0.003 0.000 3.790 160 I HA 0.084 4.254 4.170 0.000 0.000 0.305 160 I C 0.821 176.932 176.117 -0.011 0.000 1.253 160 I CA -0.025 61.256 61.300 -0.032 0.000 1.355 160 I CB 0.116 38.114 38.000 -0.004 0.000 1.137 160 I HN 0.546 nan 8.210 nan 0.000 0.435 161 S N 3.558 119.259 115.700 0.002 0.000 3.225 161 S HA -0.116 4.354 4.470 0.000 0.000 0.378 161 S C 0.406 175.007 174.600 0.002 0.000 1.190 161 S CA 0.292 58.492 58.200 0.000 0.000 1.104 161 S CB -0.706 62.488 63.200 -0.009 0.000 0.795 161 S HN 0.324 nan 8.310 nan 0.000 0.517 162 N N 4.368 123.076 118.700 0.014 0.000 2.513 162 N HA 0.126 4.866 4.740 0.000 0.000 0.268 162 N C -2.531 172.987 175.510 0.012 0.000 1.180 162 N CA -1.427 51.639 53.050 0.027 0.000 0.948 162 N CB 0.726 39.228 38.487 0.026 0.000 1.083 162 N HN 0.233 nan 8.380 nan 0.000 0.455 163 P HA 0.087 nan 4.420 nan 0.000 0.292 163 P C 0.940 178.256 177.300 0.027 0.000 1.326 163 P CA -0.352 62.773 63.100 0.041 0.000 0.787 163 P CB 1.252 32.987 31.700 0.059 0.000 0.903 164 V N 3.353 123.278 119.914 0.019 0.000 2.392 164 V HA -0.253 3.867 4.120 0.000 0.000 0.249 164 V C 2.200 178.228 176.094 -0.110 0.000 1.059 164 V CA 1.755 64.031 62.300 -0.040 0.000 1.051 164 V CB -1.246 30.505 31.823 -0.120 0.000 0.658 164 V HN 0.548 nan 8.190 nan 0.000 0.455 165 N N 0.017 118.585 118.700 -0.220 0.000 2.513 165 N HA -0.111 4.629 4.740 0.000 0.000 0.187 165 N C 1.744 177.240 175.510 -0.023 0.000 1.056 165 N CA 1.641 54.496 53.050 -0.324 0.000 0.907 165 N CB 0.075 38.398 38.487 -0.273 0.000 0.954 165 N HN 0.528 nan 8.380 nan 0.000 0.445 166 S N -1.670 114.053 115.700 0.038 0.000 2.818 166 S HA -0.008 4.462 4.470 0.000 0.000 0.251 166 S C 1.925 176.581 174.600 0.093 0.000 1.083 166 S CA 0.358 58.627 58.200 0.114 0.000 0.871 166 S CB 0.111 63.450 63.200 0.231 0.000 0.831 166 S HN 0.509 nan 8.310 nan 0.000 0.470 167 T N 1.484 116.073 114.554 0.058 0.000 2.720 167 T HA -0.072 4.278 4.350 0.000 0.000 0.268 167 T C 1.795 176.459 174.700 -0.060 0.000 1.037 167 T CA 1.443 63.538 62.100 -0.008 0.000 1.144 167 T CB -0.906 67.948 68.868 -0.024 0.000 0.864 167 T HN 0.110 nan 8.240 nan 0.000 0.444 168 V N 3.091 122.974 119.914 -0.052 0.000 2.255 168 V HA -0.098 4.022 4.120 0.000 0.000 0.247 168 V C -0.006 175.852 176.094 -0.395 0.000 1.051 168 V CA 2.124 64.341 62.300 -0.139 0.000 1.018 168 V CB -1.532 30.278 31.823 -0.022 0.000 0.641 168 V HN 0.412 nan 8.190 nan 0.000 0.445 169 P HA -0.105 nan 4.420 nan 0.000 0.217 169 P C 1.817 178.971 177.300 -0.245 0.000 1.150 169 P CA 1.427 64.162 63.100 -0.609 0.000 0.832 169 P CB -0.049 31.432 31.700 -0.365 0.000 0.787 170 I N -0.470 120.023 120.570 -0.129 0.000 2.151 170 I HA -0.320 3.850 4.170 0.000 0.000 0.243 170 I C 2.342 178.336 176.117 -0.206 0.000 1.080 170 I CA 1.743 63.000 61.300 -0.071 0.000 1.339 170 I CB -0.978 37.034 38.000 0.020 0.000 1.039 170 I HN -0.068 nan 8.210 nan 0.000 0.409 171 A N 0.831 123.486 122.820 -0.276 0.000 1.865 171 A HA -0.247 4.073 4.320 0.000 0.000 0.217 171 A C 2.580 179.760 177.584 -0.674 0.000 1.191 171 A CA 2.233 53.958 52.037 -0.521 0.000 0.623 171 A CB -1.118 17.645 19.000 -0.394 0.000 0.826 171 A HN 0.456 nan 8.150 nan 0.000 0.444 172 A N -0.614 121.999 122.820 -0.345 0.000 1.927 172 A HA -0.226 4.094 4.320 0.000 0.000 0.220 172 A C 1.934 179.276 177.584 -0.403 0.000 1.185 172 A CA 2.006 53.858 52.037 -0.308 0.000 0.639 172 A CB -0.481 18.454 19.000 -0.109 0.000 0.820 172 A HN 0.512 nan 8.150 nan 0.000 0.451 173 E N -0.299 119.735 120.200 -0.276 0.000 2.107 173 E HA -0.080 4.270 4.350 0.000 0.000 0.191 173 E C 2.179 178.679 176.600 -0.167 0.000 0.982 173 E CA 1.229 57.515 56.400 -0.190 0.000 0.809 173 E CB -0.632 28.991 29.700 -0.127 0.000 0.756 173 E HN 0.421 nan 8.360 nan 0.000 0.459 174 V N 1.027 120.790 119.914 -0.251 0.000 2.594 174 V HA -0.204 3.916 4.120 0.000 0.000 0.253 174 V C 1.919 178.007 176.094 -0.011 0.000 1.069 174 V CA 1.327 63.507 62.300 -0.199 0.000 1.082 174 V CB -0.579 31.055 31.823 -0.316 0.000 0.680 174 V HN 0.095 nan 8.190 nan 0.000 0.469 175 F N 0.310 120.259 119.950 -0.001 0.000 2.473 175 F HA 0.124 4.651 4.527 0.000 0.000 0.294 175 F C 2.152 177.993 175.800 0.069 0.000 1.103 175 F CA 0.227 58.269 58.000 0.070 0.000 1.442 175 F CB -0.697 38.426 39.000 0.205 0.000 1.097 175 F HN 0.108 nan 8.300 nan 0.000 0.547 176 K N 0.620 121.111 120.400 0.151 0.000 2.001 176 K HA -0.178 4.142 4.320 0.000 0.000 0.208 176 K C 2.080 178.725 176.600 0.075 0.000 1.048 176 K CA 1.365 57.704 56.287 0.088 0.000 0.932 176 K CB -0.244 32.234 32.500 -0.036 0.000 0.715 176 K HN 0.064 nan 8.250 nan 0.000 0.437 177 K N 0.612 121.034 120.400 0.037 0.000 2.209 177 K HA -0.101 4.219 4.320 0.000 0.000 0.204 177 K C 1.814 178.443 176.600 0.048 0.000 1.048 177 K CA 1.142 57.443 56.287 0.023 0.000 0.940 177 K CB 0.028 32.522 32.500 -0.010 0.000 0.729 177 K HN 0.163 nan 8.250 nan 0.000 0.451 178 A N -0.139 122.735 122.820 0.091 0.000 2.132 178 A HA 0.186 4.506 4.320 0.000 0.000 0.213 178 A C 1.356 178.994 177.584 0.088 0.000 1.154 178 A CA 0.818 52.915 52.037 0.099 0.000 0.753 178 A CB -0.238 18.860 19.000 0.164 0.000 0.826 178 A HN 0.464 nan 8.150 nan 0.000 0.469 179 G N -0.602 108.263 108.800 0.108 0.000 2.176 179 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 179 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 179 G C 0.587 175.533 174.900 0.077 0.000 1.024 179 G CA 1.317 46.471 45.100 0.089 0.000 0.755 179 G HN 1.487 nan 8.290 nan 0.000 0.507 180 T N -3.463 111.150 114.554 0.098 0.000 3.288 180 T HA 0.421 4.771 4.350 0.000 0.000 0.293 180 T C 0.309 175.003 174.700 -0.011 0.000 1.008 180 T CA -0.251 61.846 62.100 -0.006 0.000 0.929 180 T CB 0.263 69.069 68.868 -0.104 0.000 1.152 180 T HN 0.793 nan 8.240 nan 0.000 0.517 181 Y N 2.887 123.204 120.300 0.028 0.000 2.480 181 Y HA 0.462 5.012 4.550 0.000 0.000 0.341 181 Y C -0.468 175.450 175.900 0.030 0.000 1.031 181 Y CA -1.166 56.994 58.100 0.099 0.000 1.295 181 Y CB 0.430 39.011 38.460 0.201 0.000 1.162 181 Y HN 0.213 nan 8.280 nan 0.000 0.523 182 D N 9.325 129.439 120.400 -0.476 0.000 2.469 182 D HA 0.240 4.880 4.640 0.000 0.000 0.251 182 D C -2.115 173.818 176.300 -0.613 0.000 1.173 182 D CA -2.080 51.625 54.000 -0.491 0.000 0.882 182 D CB 2.184 42.830 40.800 -0.257 0.000 1.129 182 D HN 0.348 nan 8.370 nan 0.000 0.549 183 P HA -0.086 nan 4.420 nan 0.000 0.225 183 P C 0.595 177.800 177.300 -0.159 0.000 1.148 183 P CA 0.590 63.440 63.100 -0.416 0.000 0.779 183 P CB 0.489 32.006 31.700 -0.304 0.000 0.780 184 K N -0.259 120.041 120.400 -0.167 0.000 2.444 184 K HA 0.112 4.432 4.320 0.000 0.000 0.193 184 K C 1.657 178.215 176.600 -0.069 0.000 1.024 184 K CA 0.243 56.471 56.287 -0.097 0.000 1.077 184 K CB 0.202 32.641 32.500 -0.103 0.000 0.833 184 K HN 0.149 nan 8.250 nan 0.000 0.517 185 R N 0.102 120.560 120.500 -0.069 0.000 2.509 185 R HA 0.165 4.505 4.340 0.000 0.000 0.297 185 R C -0.508 175.815 176.300 0.039 0.000 0.951 185 R CA -0.245 55.831 56.100 -0.040 0.000 1.103 185 R CB 0.572 30.819 30.300 -0.088 0.000 1.283 185 R HN -0.060 nan 8.270 nan 0.000 0.534 186 L N 1.533 122.819 121.223 0.105 0.000 2.296 186 L HA 0.520 4.860 4.340 0.000 0.000 0.286 186 L C -1.586 175.398 176.870 0.191 0.000 1.023 186 L CA -0.692 54.273 54.840 0.208 0.000 0.812 186 L CB 1.293 43.569 42.059 0.360 0.000 1.223 186 L HN -0.133 nan 8.230 nan 0.000 0.421 187 L N 5.229 126.568 121.223 0.193 0.000 2.476 187 L HA 0.644 4.984 4.340 0.000 0.000 0.269 187 L C 0.358 177.303 176.870 0.125 0.000 0.965 187 L CA -0.305 54.651 54.840 0.192 0.000 0.845 187 L CB 1.881 44.138 42.059 0.330 0.000 1.259 187 L HN 0.707 nan 8.230 nan 0.000 0.403 188 G N 2.477 111.333 108.800 0.093 0.000 2.351 188 G HA2 0.466 4.426 3.960 0.000 0.000 0.287 188 G HA3 0.466 4.426 3.960 0.000 0.000 0.287 188 G C -0.106 174.680 174.900 -0.190 0.000 1.159 188 G CA -0.392 44.726 45.100 0.030 0.000 0.929 188 G HN 0.346 nan 8.290 nan 0.000 0.435 189 V N 2.819 122.548 119.914 -0.309 0.000 2.529 189 V HA 0.226 4.346 4.120 0.000 0.000 0.292 189 V C 1.431 177.149 176.094 -0.627 0.000 1.028 189 V CA 0.987 62.950 62.300 -0.562 0.000 1.074 189 V CB 0.864 32.477 31.823 -0.351 0.000 0.958 189 V HN 0.971 nan 8.190 nan 0.000 0.481 190 T N 0.997 115.197 114.554 -0.589 0.000 3.209 190 T HA 0.122 4.472 4.350 0.000 0.000 0.295 190 T C 1.152 175.724 174.700 -0.214 0.000 0.977 190 T CA -0.091 61.729 62.100 -0.467 0.000 0.922 190 T CB -0.062 68.649 68.868 -0.261 0.000 1.152 190 T HN 0.366 nan 8.240 nan 0.000 0.527 191 M N 1.067 120.499 119.600 -0.281 0.000 2.260 191 M HA 0.073 4.553 4.480 0.000 0.000 0.261 191 M C 1.658 177.926 176.300 -0.053 0.000 1.066 191 M CA 1.293 56.507 55.300 -0.144 0.000 1.082 191 M CB -0.587 31.941 32.600 -0.119 0.000 1.388 191 M HN 0.374 nan 8.290 nan 0.000 0.419 192 L N 0.076 121.292 121.223 -0.011 0.000 2.131 192 L HA -0.203 4.137 4.340 0.000 0.000 0.210 192 L C 1.719 178.606 176.870 0.028 0.000 1.092 192 L CA 1.930 56.795 54.840 0.042 0.000 0.759 192 L CB -0.970 41.148 42.059 0.099 0.000 0.903 192 L HN 0.337 nan 8.230 nan 0.000 0.435 193 D N -0.944 119.489 120.400 0.055 0.000 2.097 193 D HA -0.150 4.490 4.640 0.000 0.000 0.195 193 D C 2.270 178.555 176.300 -0.023 0.000 0.989 193 D CA 1.703 55.714 54.000 0.017 0.000 0.827 193 D CB -0.191 40.633 40.800 0.040 0.000 0.966 193 D HN 0.278 nan 8.370 nan 0.000 0.456 194 V N 1.233 121.134 119.914 -0.022 0.000 2.295 194 V HA -0.208 3.912 4.120 0.000 0.000 0.246 194 V C 2.787 178.848 176.094 -0.054 0.000 1.049 194 V CA 1.046 63.330 62.300 -0.028 0.000 1.024 194 V CB -0.644 31.172 31.823 -0.012 0.000 0.648 194 V HN 0.029 nan 8.190 nan 0.000 0.447 195 V N 0.035 119.921 119.914 -0.047 0.000 2.287 195 V HA -0.313 3.807 4.120 0.000 0.000 0.248 195 V C 2.632 178.608 176.094 -0.197 0.000 1.053 195 V CA 2.314 64.585 62.300 -0.049 0.000 1.027 195 V CB -0.835 31.012 31.823 0.040 0.000 0.646 195 V HN 0.475 nan 8.190 nan 0.000 0.447 196 R N -0.000 120.344 120.500 -0.259 0.000 2.070 196 R HA -0.130 4.210 4.340 0.000 0.000 0.233 196 R C 2.511 178.393 176.300 -0.698 0.000 1.137 196 R CA 1.516 57.240 56.100 -0.627 0.000 0.945 196 R CB -0.755 29.382 30.300 -0.272 0.000 0.845 196 R HN 0.531 nan 8.270 nan 0.000 0.430 197 A N 1.902 124.573 122.820 -0.247 0.000 1.892 197 A HA -0.246 4.074 4.320 0.000 0.000 0.218 197 A C 1.779 179.298 177.584 -0.109 0.000 1.188 197 A CA 1.920 53.894 52.037 -0.105 0.000 0.631 197 A CB -0.577 18.401 19.000 -0.036 0.000 0.822 197 A HN 0.302 nan 8.150 nan 0.000 0.447 198 N N -0.489 118.140 118.700 -0.118 0.000 2.106 198 N HA -0.093 4.647 4.740 0.000 0.000 0.188 198 N C 1.797 177.255 175.510 -0.086 0.000 1.029 198 N CA 1.878 54.893 53.050 -0.060 0.000 0.848 198 N CB -1.010 37.458 38.487 -0.032 0.000 1.007 198 N HN 0.508 nan 8.380 nan 0.000 0.423 199 T N 1.556 115.977 114.554 -0.222 0.000 2.652 199 T HA -0.090 4.260 4.350 0.000 0.000 0.267 199 T C 1.649 176.306 174.700 -0.073 0.000 1.039 199 T CA 1.160 63.129 62.100 -0.219 0.000 1.153 199 T CB -0.372 68.245 68.868 -0.420 0.000 0.863 199 T HN 0.095 nan 8.240 nan 0.000 0.428 200 F N 0.975 120.920 119.950 -0.008 0.000 2.146 200 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 200 F C 2.552 178.348 175.800 -0.005 0.000 1.096 200 F CA -0.384 57.601 58.000 -0.025 0.000 1.275 200 F CB -1.585 37.349 39.000 -0.110 0.000 1.008 200 F HN -0.030 nan 8.300 nan 0.000 0.480 201 V N 0.305 120.305 119.914 0.142 0.000 2.343 201 V HA -0.288 3.832 4.120 0.000 0.000 0.247 201 V C 2.632 178.824 176.094 0.164 0.000 1.051 201 V CA 1.802 64.173 62.300 0.119 0.000 1.036 201 V CB -1.382 30.505 31.823 0.107 0.000 0.654 201 V HN 0.360 nan 8.190 nan 0.000 0.451 202 A N -0.559 122.333 122.820 0.119 0.000 2.015 202 A HA -0.203 4.117 4.320 0.000 0.000 0.219 202 A C 2.130 179.784 177.584 0.116 0.000 1.163 202 A CA 1.638 53.738 52.037 0.105 0.000 0.646 202 A CB -0.352 18.686 19.000 0.065 0.000 0.806 202 A HN 0.666 nan 8.150 nan 0.000 0.448 203 E N -0.299 119.986 120.200 0.142 0.000 2.046 203 E HA -0.102 4.248 4.350 0.000 0.000 0.190 203 E C 1.952 178.639 176.600 0.144 0.000 0.982 203 E CA 1.231 57.719 56.400 0.146 0.000 0.800 203 E CB -0.291 29.527 29.700 0.196 0.000 0.756 203 E HN 0.386 nan 8.360 nan 0.000 0.449 204 V N 1.668 121.689 119.914 0.177 0.000 2.343 204 V HA -0.223 3.897 4.120 0.000 0.000 0.247 204 V C 2.084 178.279 176.094 0.167 0.000 1.051 204 V CA 1.472 63.881 62.300 0.181 0.000 1.036 204 V CB -0.421 31.534 31.823 0.220 0.000 0.654 204 V HN 0.261 nan 8.190 nan 0.000 0.451 205 L N 0.509 121.839 121.223 0.178 0.000 2.612 205 L HA 0.347 4.687 4.340 0.000 0.000 0.230 205 L C 1.646 178.568 176.870 0.086 0.000 1.140 205 L CA 0.600 55.521 54.840 0.135 0.000 0.896 205 L CB -0.799 41.346 42.059 0.144 0.000 1.065 205 L HN 0.510 nan 8.230 nan 0.000 0.447 206 G N 1.155 110.005 108.800 0.083 0.000 2.283 206 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 206 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 206 G C 0.055 174.986 174.900 0.052 0.000 1.029 206 G CA 0.314 45.450 45.100 0.060 0.000 0.840 206 G HN 0.300 nan 8.290 nan 0.000 0.505 207 L N -0.502 120.758 121.223 0.061 0.000 2.322 207 L HA 0.480 4.820 4.340 0.000 0.000 0.269 207 L C 0.236 177.134 176.870 0.047 0.000 1.012 207 L CA -1.149 53.721 54.840 0.050 0.000 0.815 207 L CB 1.385 43.477 42.059 0.056 0.000 1.295 207 L HN 0.115 nan 8.230 nan 0.000 0.438 208 D N 2.039 122.461 120.400 0.036 0.000 2.343 208 D HA 0.101 4.741 4.640 0.000 0.000 0.255 208 D C -1.836 174.483 176.300 0.032 0.000 1.187 208 D CA -1.505 52.513 54.000 0.031 0.000 0.875 208 D CB 1.986 42.800 40.800 0.025 0.000 1.136 208 D HN 0.193 nan 8.370 nan 0.000 0.469 209 P HA -0.139 nan 4.420 nan 0.000 0.218 209 P C 1.114 178.430 177.300 0.027 0.000 1.146 209 P CA 1.157 64.270 63.100 0.021 0.000 0.820 209 P CB 0.247 31.950 31.700 0.003 0.000 0.778 210 R N -0.687 119.832 120.500 0.030 0.000 2.115 210 R HA -0.056 4.284 4.340 0.000 0.000 0.230 210 R C 1.002 177.322 176.300 0.033 0.000 1.111 210 R CA 1.091 57.213 56.100 0.037 0.000 0.976 210 R CB -0.457 29.865 30.300 0.036 0.000 0.870 210 R HN 0.232 nan 8.270 nan 0.000 0.445 211 D N 0.132 120.550 120.400 0.030 0.000 2.325 211 D HA 0.056 4.696 4.640 0.000 0.000 0.234 211 D C -0.372 175.947 176.300 0.032 0.000 1.122 211 D CA 0.406 54.423 54.000 0.028 0.000 0.850 211 D CB 0.540 41.355 40.800 0.025 0.000 0.921 211 D HN -0.062 nan 8.370 nan 0.000 0.513 212 V N 0.470 120.405 119.914 0.036 0.000 2.735 212 V HA 0.372 4.492 4.120 0.000 0.000 0.310 212 V C -0.804 175.313 176.094 0.037 0.000 1.061 212 V CA -0.853 61.473 62.300 0.043 0.000 0.913 212 V CB 2.808 34.664 31.823 0.054 0.000 1.005 212 V HN -0.128 nan 8.190 nan 0.000 0.428 213 D N 2.084 122.509 120.400 0.042 0.000 2.890 213 D HA 0.571 5.211 4.640 0.000 0.000 0.233 213 D C -1.513 174.814 176.300 0.046 0.000 1.306 213 D CA -0.151 53.870 54.000 0.035 0.000 0.929 213 D CB 2.104 42.920 40.800 0.027 0.000 1.512 213 D HN 0.281 nan 8.370 nan 0.000 0.568 214 V N 5.127 125.065 119.914 0.039 0.000 2.409 214 V HA 0.534 4.654 4.120 0.000 0.000 0.291 214 V C -2.118 173.999 176.094 0.038 0.000 1.020 214 V CA -1.686 60.643 62.300 0.049 0.000 0.848 214 V CB 1.640 33.487 31.823 0.040 0.000 0.990 214 V HN 0.534 nan 8.190 nan 0.000 0.430 215 P HA 0.317 nan 4.420 nan 0.000 0.276 215 P C -0.992 176.335 177.300 0.045 0.000 1.230 215 P CA -0.101 63.026 63.100 0.045 0.000 0.776 215 P CB 0.912 32.643 31.700 0.052 0.000 0.888 216 V N 4.282 124.217 119.914 0.035 0.000 2.531 216 V HA 0.493 4.613 4.120 0.000 0.000 0.301 216 V C 0.433 176.535 176.094 0.014 0.000 1.034 216 V CA -0.614 61.699 62.300 0.021 0.000 0.865 216 V CB 1.828 33.654 31.823 0.005 0.000 0.995 216 V HN 0.458 nan 8.190 nan 0.000 0.424 217 V N 1.873 121.790 119.914 0.005 0.000 3.145 217 V HA 1.141 5.261 4.120 0.000 0.000 0.311 217 V C 0.554 176.512 176.094 -0.226 0.000 1.238 217 V CA 0.246 62.520 62.300 -0.044 0.000 1.066 217 V CB 1.263 33.153 31.823 0.111 0.000 1.144 217 V HN 1.717 nan 8.190 nan 0.000 0.465 218 G N 0.120 108.480 108.800 -0.733 0.000 2.754 218 G HA2 0.272 4.232 3.960 0.000 0.000 0.241 218 G HA3 0.272 4.232 3.960 0.000 0.000 0.241 218 G C 0.420 174.898 174.900 -0.704 0.000 1.281 218 G CA 0.043 44.492 45.100 -1.086 0.000 0.971 218 G HN 2.186 nan 8.290 nan 0.000 0.569 219 G N -2.374 106.198 108.800 -0.380 0.000 3.075 219 G HA2 0.549 4.509 3.960 0.000 0.000 0.253 219 G HA3 0.549 4.509 3.960 0.000 0.000 0.253 219 G C 0.009 174.725 174.900 -0.307 0.000 1.353 219 G CA 0.820 45.666 45.100 -0.423 0.000 1.051 219 G HN 1.235 nan 8.290 nan 0.000 0.553 220 H N -1.082 117.707 119.070 -0.469 0.000 2.674 220 H HA 0.655 5.211 4.556 0.000 0.000 0.274 220 H C 0.299 175.499 175.328 -0.213 0.000 1.121 220 H CA 0.231 56.090 56.048 -0.316 0.000 1.132 220 H CB 0.160 29.718 29.762 -0.341 0.000 1.606 220 H HN 0.583 nan 8.280 nan 0.000 0.558 221 A N -0.614 122.057 122.820 -0.249 0.000 2.398 221 A HA 0.607 4.927 4.320 0.000 0.000 0.301 221 A C 1.108 178.599 177.584 -0.156 0.000 1.041 221 A CA -0.224 51.679 52.037 -0.223 0.000 0.711 221 A CB 0.655 19.552 19.000 -0.172 0.000 1.240 221 A HN 0.578 nan 8.150 nan 0.000 0.420 222 G N 0.639 109.356 108.800 -0.140 0.000 2.690 222 G HA2 -0.241 3.719 3.960 0.000 0.000 0.334 222 G HA3 -0.241 3.719 3.960 0.000 0.000 0.334 222 G C 1.318 176.168 174.900 -0.084 0.000 1.250 222 G CA 2.002 47.043 45.100 -0.099 0.000 0.994 222 G HN 2.224 nan 8.290 nan 0.000 0.549 223 V N -0.230 119.642 119.914 -0.069 0.000 3.573 223 V HA 0.288 4.408 4.120 0.000 0.000 0.270 223 V C 2.512 178.574 176.094 -0.054 0.000 1.221 223 V CA 2.494 64.759 62.300 -0.058 0.000 1.163 223 V CB -0.681 31.113 31.823 -0.048 0.000 0.847 223 V HN 1.483 nan 8.190 nan 0.000 0.468 224 T N -1.579 112.932 114.554 -0.073 0.000 3.054 224 T HA 0.272 4.622 4.350 0.000 0.000 0.259 224 T C 0.835 175.469 174.700 -0.111 0.000 1.092 224 T CA 0.324 62.375 62.100 -0.080 0.000 1.121 224 T CB -0.565 68.234 68.868 -0.114 0.000 0.912 224 T HN 0.484 nan 8.240 nan 0.000 0.489 225 I N 2.793 123.300 120.570 -0.104 0.000 2.372 225 I HA 0.238 4.408 4.170 0.000 0.000 0.298 225 I C -0.386 175.699 176.117 -0.054 0.000 1.137 225 I CA -0.555 60.690 61.300 -0.091 0.000 1.314 225 I CB 0.367 38.311 38.000 -0.093 0.000 1.444 225 I HN 0.143 nan 8.210 nan 0.000 0.541 226 L N 10.679 131.875 121.223 -0.044 0.000 2.314 226 L HA 0.463 4.803 4.340 0.000 0.000 0.275 226 L C -2.249 174.633 176.870 0.021 0.000 1.068 226 L CA -2.174 52.665 54.840 -0.002 0.000 0.894 226 L CB 0.311 42.388 42.059 0.030 0.000 1.275 226 L HN 0.235 nan 8.230 nan 0.000 0.432 227 P HA 0.076 nan 4.420 nan 0.000 0.275 227 P C -0.464 176.873 177.300 0.062 0.000 1.276 227 P CA -0.099 63.021 63.100 0.033 0.000 0.782 227 P CB 0.532 32.242 31.700 0.017 0.000 0.851 228 L N 5.041 126.308 121.223 0.073 0.000 2.382 228 L HA 0.128 4.468 4.340 0.000 0.000 0.259 228 L C 1.878 178.815 176.870 0.113 0.000 1.291 228 L CA -0.329 54.569 54.840 0.097 0.000 1.176 228 L CB -0.517 41.599 42.059 0.095 0.000 1.373 228 L HN 0.312 nan 8.230 nan 0.000 0.426 229 L N 0.499 121.792 121.223 0.117 0.000 2.349 229 L HA -0.209 4.131 4.340 0.000 0.000 0.220 229 L C 2.580 179.636 176.870 0.311 0.000 1.130 229 L CA 1.291 56.231 54.840 0.166 0.000 0.791 229 L CB -0.448 41.611 42.059 0.001 0.000 0.918 229 L HN 0.749 nan 8.230 nan 0.000 0.444 230 S N -1.154 114.673 115.700 0.212 0.000 2.489 230 S HA -0.122 4.348 4.470 0.000 0.000 0.228 230 S C 1.587 176.259 174.600 0.120 0.000 0.995 230 S CA 0.248 58.551 58.200 0.171 0.000 0.934 230 S CB -0.060 63.219 63.200 0.131 0.000 0.771 230 S HN 0.532 nan 8.310 nan 0.000 0.522 231 Q N 1.072 120.941 119.800 0.115 0.000 2.222 231 Q HA 0.380 4.720 4.340 0.000 0.000 0.206 231 Q C 0.039 176.088 176.000 0.082 0.000 0.877 231 Q CA -0.299 55.552 55.803 0.079 0.000 0.958 231 Q CB 0.776 29.554 28.738 0.066 0.000 1.075 231 Q HN 0.461 nan 8.270 nan 0.000 0.483 232 V N 1.472 121.461 119.914 0.125 0.000 2.872 232 V HA -0.007 4.113 4.120 0.000 0.000 0.307 232 V C -0.419 175.718 176.094 0.072 0.000 1.072 232 V CA 0.574 62.954 62.300 0.133 0.000 1.148 232 V CB 0.775 32.752 31.823 0.255 0.000 0.954 232 V HN 0.183 nan 8.190 nan 0.000 0.490 233 K N 7.160 127.597 120.400 0.061 0.000 2.507 233 K HA 0.485 4.805 4.320 0.000 0.000 0.251 233 K C -2.723 173.899 176.600 0.036 0.000 0.943 233 K CA -1.631 54.676 56.287 0.034 0.000 0.794 233 K CB 2.262 34.775 32.500 0.022 0.000 1.188 233 K HN 0.526 nan 8.250 nan 0.000 0.428 234 P HA 0.136 nan 4.420 nan 0.000 0.271 234 P C -2.626 174.666 177.300 -0.013 0.000 1.216 234 P CA -1.404 61.698 63.100 0.004 0.000 0.776 234 P CB -0.017 31.682 31.700 -0.001 0.000 0.881 235 P HA 0.029 nan 4.420 nan 0.000 0.261 235 P C -0.476 176.756 177.300 -0.113 0.000 1.173 235 P CA 1.100 64.169 63.100 -0.052 0.000 0.760 235 P CB 0.186 31.863 31.700 -0.038 0.000 0.783 236 S N 1.077 116.645 115.700 -0.219 0.000 2.550 236 S HA 0.443 4.913 4.470 0.000 0.000 0.270 236 S C -0.868 173.381 174.600 -0.585 0.000 1.145 236 S CA -0.746 57.229 58.200 -0.375 0.000 0.852 236 S CB 1.535 64.466 63.200 -0.448 0.000 1.119 236 S HN 0.210 nan 8.310 nan 0.000 0.465 237 S N 1.353 116.769 115.700 -0.473 0.000 2.554 237 S HA 0.732 5.202 4.470 0.000 0.000 0.278 237 S C -1.230 173.083 174.600 -0.479 0.000 1.242 237 S CA -0.372 57.606 58.200 -0.371 0.000 1.051 237 S CB 0.092 63.197 63.200 -0.158 0.000 0.986 237 S HN 0.454 nan 8.310 nan 0.000 0.502 238 F N 1.331 121.283 119.950 0.002 0.000 2.518 238 F HA 0.332 4.859 4.527 0.000 0.000 0.323 238 F C 0.957 176.743 175.800 -0.022 0.000 1.129 238 F CA -1.083 56.914 58.000 -0.005 0.000 0.920 238 F CB 1.254 40.250 39.000 -0.007 0.000 1.160 238 F HN 0.520 nan 8.300 nan 0.000 0.440 239 T N -0.651 114.007 114.554 0.172 0.000 2.930 239 T HA 0.040 4.390 4.350 0.000 0.000 0.306 239 T C 1.093 175.812 174.700 0.033 0.000 1.045 239 T CA -0.460 61.684 62.100 0.074 0.000 1.134 239 T CB 1.125 70.022 68.868 0.049 0.000 0.961 239 T HN 0.802 nan 8.240 nan 0.000 0.545 240 Q N 0.509 120.301 119.800 -0.015 0.000 2.325 240 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 240 Q C 2.026 177.953 176.000 -0.121 0.000 0.988 240 Q CA 1.907 57.650 55.803 -0.099 0.000 0.887 240 Q CB -0.034 28.663 28.738 -0.068 0.000 0.915 240 Q HN 0.949 nan 8.270 nan 0.000 0.440 241 E N 0.572 120.743 120.200 -0.047 0.000 2.006 241 E HA -0.232 4.118 4.350 0.000 0.000 0.192 241 E C 1.533 178.125 176.600 -0.014 0.000 0.993 241 E CA 1.455 57.836 56.400 -0.032 0.000 0.808 241 E CB -0.107 29.584 29.700 -0.016 0.000 0.764 241 E HN 0.470 nan 8.360 nan 0.000 0.449 242 E N 0.573 120.786 120.200 0.022 0.000 2.130 242 E HA -0.196 4.154 4.350 0.000 0.000 0.196 242 E C 2.302 178.864 176.600 -0.063 0.000 0.998 242 E CA 1.322 57.757 56.400 0.058 0.000 0.806 242 E CB -0.194 29.589 29.700 0.138 0.000 0.738 242 E HN 0.408 nan 8.360 nan 0.000 0.459 243 I N 0.636 121.115 120.570 -0.152 0.000 2.058 243 I HA -0.317 3.853 4.170 0.000 0.000 0.235 243 I C 2.718 178.640 176.117 -0.325 0.000 1.053 243 I CA 1.194 62.304 61.300 -0.317 0.000 1.313 243 I CB -0.612 37.124 38.000 -0.440 0.000 1.039 243 I HN 0.095 nan 8.210 nan 0.000 0.396 244 S N 0.104 115.564 115.700 -0.399 0.000 2.381 244 S HA -0.317 4.153 4.470 0.000 0.000 0.230 244 S C 2.173 176.789 174.600 0.028 0.000 1.052 244 S CA 2.042 60.150 58.200 -0.153 0.000 1.068 244 S CB -0.621 62.541 63.200 -0.064 0.000 0.918 244 S HN 0.465 nan 8.310 nan 0.000 0.448 245 Y N 1.947 122.184 120.300 -0.105 0.000 2.049 245 Y HA -0.118 4.432 4.550 -0.000 0.000 0.277 245 Y C 2.033 177.874 175.900 -0.099 0.000 1.143 245 Y CA 1.974 60.019 58.100 -0.092 0.000 1.115 245 Y CB -1.012 37.388 38.460 -0.101 0.000 0.975 245 Y HN 0.296 nan 8.280 nan 0.000 0.487 246 L N -0.556 120.425 121.223 -0.402 0.000 2.013 246 L HA -0.313 4.027 4.340 0.000 0.000 0.212 246 L C 2.368 179.090 176.870 -0.246 0.000 1.073 246 L CA 2.209 56.780 54.840 -0.448 0.000 0.753 246 L CB -1.143 40.721 42.059 -0.325 0.000 0.890 246 L HN 0.254 nan 8.230 nan 0.000 0.432 247 T N -1.330 113.163 114.554 -0.102 0.000 2.759 247 T HA -0.232 4.118 4.350 0.000 0.000 0.269 247 T C 1.439 176.124 174.700 -0.024 0.000 1.042 247 T CA 1.715 63.826 62.100 0.018 0.000 1.140 247 T CB -0.304 68.711 68.868 0.246 0.000 0.864 247 T HN 0.441 nan 8.240 nan 0.000 0.455 248 D N 0.815 121.182 120.400 -0.055 0.000 2.077 248 D HA -0.087 4.553 4.640 0.000 0.000 0.196 248 D C 2.325 178.541 176.300 -0.140 0.000 0.986 248 D CA 1.042 55.004 54.000 -0.064 0.000 0.829 248 D CB -0.137 40.649 40.800 -0.023 0.000 0.983 248 D HN 0.184 nan 8.370 nan 0.000 0.453 249 R N -0.043 120.277 120.500 -0.299 0.000 2.083 249 R HA -0.103 4.237 4.340 0.000 0.000 0.237 249 R C 2.557 178.742 176.300 -0.192 0.000 1.137 249 R CA 1.455 57.325 56.100 -0.383 0.000 0.951 249 R CB -0.453 29.351 30.300 -0.826 0.000 0.851 249 R HN 0.323 nan 8.270 nan 0.000 0.434 250 I N 0.728 121.252 120.570 -0.076 0.000 2.335 250 I HA -0.311 3.859 4.170 0.000 0.000 0.251 250 I C 2.051 178.180 176.117 0.019 0.000 1.129 250 I CA 1.513 62.877 61.300 0.105 0.000 1.402 250 I CB -0.159 37.887 38.000 0.077 0.000 1.069 250 I HN 0.369 nan 8.210 nan 0.000 0.424 251 Q N -0.104 119.674 119.800 -0.037 0.000 2.389 251 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 251 Q C 1.054 177.014 176.000 -0.067 0.000 0.944 251 Q CA 0.587 56.355 55.803 -0.058 0.000 0.908 251 Q CB 0.202 28.906 28.738 -0.057 0.000 1.002 251 Q HN 0.462 nan 8.270 nan 0.000 0.493 252 N N -0.559 118.104 118.700 -0.063 0.000 2.187 252 N HA 0.074 4.814 4.740 0.000 0.000 0.212 252 N C 1.208 176.692 175.510 -0.044 0.000 1.152 252 N CA 0.398 53.411 53.050 -0.061 0.000 0.872 252 N CB 0.819 39.267 38.487 -0.065 0.000 1.025 252 N HN 0.216 nan 8.380 nan 0.000 0.514 253 G N 0.954 109.751 108.800 -0.005 0.000 2.469 253 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 253 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 253 G C 1.505 176.424 174.900 0.033 0.000 1.150 253 G CA 1.282 46.424 45.100 0.069 0.000 0.763 253 G HN 0.363 nan 8.290 nan 0.000 0.561 254 G N 0.695 109.487 108.800 -0.013 0.000 2.511 254 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 254 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 254 G C 2.037 176.925 174.900 -0.020 0.000 1.218 254 G CA 2.649 47.733 45.100 -0.027 0.000 0.788 254 G HN 0.643 nan 8.290 nan 0.000 0.560 255 T N -0.818 113.717 114.554 -0.032 0.000 2.897 255 T HA -0.104 4.246 4.350 0.000 0.000 0.271 255 T C 1.960 176.650 174.700 -0.018 0.000 1.084 255 T CA 1.817 63.901 62.100 -0.027 0.000 1.123 255 T CB -0.225 68.623 68.868 -0.034 0.000 0.865 255 T HN 0.539 nan 8.240 nan 0.000 0.496 256 E N 0.707 120.897 120.200 -0.016 0.000 2.058 256 E HA -0.139 4.211 4.350 0.000 0.000 0.194 256 E C 2.132 178.733 176.600 0.002 0.000 0.997 256 E CA 1.457 57.850 56.400 -0.013 0.000 0.801 256 E CB -0.173 29.517 29.700 -0.017 0.000 0.746 256 E HN 0.480 nan 8.360 nan 0.000 0.450 257 V N 0.607 120.529 119.914 0.013 0.000 2.307 257 V HA -0.223 3.897 4.120 0.000 0.000 0.245 257 V C 2.515 178.613 176.094 0.007 0.000 1.045 257 V CA 1.360 63.670 62.300 0.017 0.000 1.024 257 V CB -0.310 31.528 31.823 0.025 0.000 0.651 257 V HN 0.197 nan 8.190 nan 0.000 0.449 258 V N 0.231 120.146 119.914 0.001 0.000 2.282 258 V HA -0.339 3.781 4.120 0.000 0.000 0.249 258 V C 2.444 178.535 176.094 -0.004 0.000 1.057 258 V CA 2.397 64.695 62.300 -0.004 0.000 1.032 258 V CB -0.750 31.067 31.823 -0.010 0.000 0.645 258 V HN 0.645 nan 8.190 nan 0.000 0.447 259 E N 0.259 120.455 120.200 -0.006 0.000 2.072 259 E HA -0.162 4.188 4.350 0.000 0.000 0.191 259 E C 2.292 178.890 176.600 -0.003 0.000 0.985 259 E CA 1.228 57.624 56.400 -0.006 0.000 0.801 259 E CB -0.374 29.321 29.700 -0.009 0.000 0.750 259 E HN 0.604 nan 8.360 nan 0.000 0.452 260 A N 1.400 124.220 122.820 -0.000 0.000 2.070 260 A HA -0.155 4.165 4.320 0.000 0.000 0.220 260 A C 1.672 179.258 177.584 0.003 0.000 1.159 260 A CA 1.116 53.154 52.037 0.003 0.000 0.656 260 A CB -0.126 18.879 19.000 0.008 0.000 0.800 260 A HN 0.014 nan 8.150 nan 0.000 0.453 261 K N -0.743 119.658 120.400 0.002 0.000 2.493 261 K HA 0.436 4.756 4.320 0.000 0.000 0.207 261 K C 0.374 176.974 176.600 -0.000 0.000 1.033 261 K CA 0.346 56.634 56.287 0.002 0.000 1.161 261 K CB 0.019 32.522 32.500 0.004 0.000 0.873 261 K HN 0.536 nan 8.250 nan 0.000 0.491 262 A N 1.110 123.929 122.820 -0.002 0.000 2.560 262 A HA -0.210 4.110 4.320 0.000 0.000 0.299 262 A C 1.204 178.786 177.584 -0.004 0.000 1.484 262 A CA 0.766 52.801 52.037 -0.003 0.000 0.749 262 A CB -2.429 16.569 19.000 -0.002 0.000 1.072 262 A HN 0.754 nan 8.150 nan 0.000 0.426 263 G N -1.661 107.136 108.800 -0.005 0.000 2.230 263 G HA2 0.036 3.996 3.960 0.000 0.000 0.270 263 G HA3 0.036 3.996 3.960 0.000 0.000 0.270 263 G C 0.910 175.807 174.900 -0.005 0.000 0.987 263 G CA 1.503 46.600 45.100 -0.006 0.000 0.664 263 G HN 2.588 nan 8.290 nan 0.000 0.539 264 A N 0.225 123.043 122.820 -0.003 0.000 3.078 264 A HA 0.753 5.073 4.320 0.000 0.000 0.279 264 A C 1.226 178.810 177.584 -0.001 0.000 1.594 264 A CA 0.929 52.964 52.037 -0.002 0.000 1.301 264 A CB -0.576 18.423 19.000 -0.002 0.000 1.162 264 A HN 2.394 nan 8.150 nan 0.000 0.585 265 G N 0.383 109.182 108.800 -0.001 0.000 2.784 265 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 265 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 265 G C -0.230 174.671 174.900 0.002 0.000 1.156 265 G CA -0.370 44.730 45.100 0.001 0.000 0.757 265 G HN 1.709 nan 8.290 nan 0.000 0.642 266 S N 0.714 116.416 115.700 0.004 0.000 2.758 266 S HA 0.928 5.398 4.470 0.000 0.000 0.292 266 S C 0.894 175.502 174.600 0.014 0.000 1.131 266 S CA 0.200 58.404 58.200 0.006 0.000 0.997 266 S CB 1.680 64.881 63.200 0.002 0.000 1.111 266 S HN 2.455 nan 8.310 nan 0.000 0.552 267 A N 0.769 123.600 122.820 0.019 0.000 2.567 267 A HA 0.435 4.755 4.320 0.000 0.000 0.240 267 A C 1.215 178.819 177.584 0.032 0.000 1.053 267 A CA 0.407 52.461 52.037 0.028 0.000 0.755 267 A CB -0.650 18.371 19.000 0.037 0.000 0.978 267 A HN 1.231 nan 8.150 nan 0.000 0.507 268 T N 0.083 114.658 114.554 0.035 0.000 3.115 268 T HA 0.124 4.474 4.350 0.000 0.000 0.256 268 T C 1.626 176.356 174.700 0.051 0.000 0.970 268 T CA 0.548 62.671 62.100 0.038 0.000 1.010 268 T CB -0.589 68.296 68.868 0.029 0.000 1.151 268 T HN 0.315 nan 8.240 nan 0.000 0.479 269 L N 2.581 123.831 121.223 0.046 0.000 1.976 269 L HA -0.038 4.302 4.340 0.000 0.000 0.209 269 L C 3.197 180.120 176.870 0.088 0.000 1.071 269 L CA 1.916 56.788 54.840 0.053 0.000 0.746 269 L CB -0.880 41.196 42.059 0.027 0.000 0.890 269 L HN 0.492 nan 8.230 nan 0.000 0.432 270 S N -0.542 115.205 115.700 0.078 0.000 2.419 270 S HA -0.243 4.227 4.470 0.000 0.000 0.233 270 S C 1.903 176.612 174.600 0.181 0.000 1.016 270 S CA 1.380 59.657 58.200 0.129 0.000 0.974 270 S CB -0.409 62.837 63.200 0.078 0.000 0.786 270 S HN 0.307 nan 8.310 nan 0.000 0.492 271 M N 2.897 122.566 119.600 0.115 0.000 2.098 271 M HA 0.247 4.727 4.480 0.000 0.000 0.262 271 M C 2.269 178.624 176.300 0.090 0.000 1.072 271 M CA 1.561 56.916 55.300 0.092 0.000 1.133 271 M CB -1.295 31.345 32.600 0.067 0.000 1.344 271 M HN 0.326 nan 8.290 nan 0.000 0.414 272 A N -0.456 122.422 122.820 0.097 0.000 1.859 272 A HA -0.263 4.057 4.320 0.000 0.000 0.217 272 A C 2.196 179.844 177.584 0.108 0.000 1.198 272 A CA 2.279 54.370 52.037 0.090 0.000 0.629 272 A CB -1.776 17.278 19.000 0.090 0.000 0.830 272 A HN 0.755 nan 8.150 nan 0.000 0.446 273 Y N 0.765 121.082 120.300 0.029 0.000 2.040 273 Y HA -0.267 4.283 4.550 -0.000 0.000 0.275 273 Y C 2.654 178.575 175.900 0.036 0.000 1.171 273 Y CA 2.015 60.132 58.100 0.028 0.000 1.123 273 Y CB -0.902 37.568 38.460 0.018 0.000 0.963 273 Y HN 0.323 nan 8.280 nan 0.000 0.493 274 A N 0.716 123.452 122.820 -0.140 0.000 1.908 274 A HA -0.146 4.174 4.320 0.000 0.000 0.218 274 A C 2.475 179.988 177.584 -0.119 0.000 1.181 274 A CA 2.366 54.271 52.037 -0.221 0.000 0.627 274 A CB -1.647 17.337 19.000 -0.027 0.000 0.818 274 A HN 0.753 nan 8.150 nan 0.000 0.445 275 A N -0.722 122.081 122.820 -0.029 0.000 1.933 275 A HA 0.005 4.325 4.320 0.000 0.000 0.218 275 A C 2.197 179.807 177.584 0.044 0.000 1.175 275 A CA 1.776 53.836 52.037 0.038 0.000 0.628 275 A CB -0.838 18.189 19.000 0.045 0.000 0.814 275 A HN 0.416 nan 8.150 nan 0.000 0.444 276 V N -0.023 119.879 119.914 -0.021 0.000 2.515 276 V HA -0.224 3.896 4.120 0.000 0.000 0.250 276 V C 2.384 178.436 176.094 -0.071 0.000 1.058 276 V CA 2.164 64.447 62.300 -0.029 0.000 1.064 276 V CB -0.591 31.224 31.823 -0.013 0.000 0.675 276 V HN 0.529 nan 8.190 nan 0.000 0.461 277 K N -0.771 119.536 120.400 -0.155 0.000 2.097 277 K HA -0.148 4.172 4.320 0.000 0.000 0.205 277 K C 2.071 178.649 176.600 -0.037 0.000 1.050 277 K CA 1.594 57.793 56.287 -0.147 0.000 0.938 277 K CB -0.248 32.089 32.500 -0.270 0.000 0.718 277 K HN 0.436 nan 8.250 nan 0.000 0.442 278 F N 1.444 121.318 119.950 -0.127 0.000 2.259 278 F HA -0.042 4.485 4.527 0.000 0.000 0.298 278 F C 2.065 177.823 175.800 -0.071 0.000 1.088 278 F CA 0.857 58.806 58.000 -0.085 0.000 1.358 278 F CB -0.235 38.720 39.000 -0.075 0.000 1.040 278 F HN -0.060 nan 8.300 nan 0.000 0.505 279 A N -0.225 122.547 122.820 -0.079 0.000 1.898 279 A HA -0.224 4.096 4.320 0.000 0.000 0.216 279 A C 1.923 179.394 177.584 -0.189 0.000 1.181 279 A CA 1.958 53.910 52.037 -0.142 0.000 0.620 279 A CB -1.203 17.777 19.000 -0.034 0.000 0.819 279 A HN 0.449 nan 8.150 nan 0.000 0.442 280 D N -0.348 119.974 120.400 -0.130 0.000 2.144 280 D HA -0.022 4.618 4.640 0.000 0.000 0.199 280 D C 1.981 178.188 176.300 -0.155 0.000 0.984 280 D CA 1.478 55.413 54.000 -0.107 0.000 0.834 280 D CB -0.147 40.616 40.800 -0.061 0.000 0.955 280 D HN 0.344 nan 8.370 nan 0.000 0.465 281 A N -0.367 122.326 122.820 -0.212 0.000 1.877 281 A HA -0.175 4.145 4.320 0.000 0.000 0.216 281 A C 2.585 179.987 177.584 -0.303 0.000 1.186 281 A CA 1.507 53.405 52.037 -0.232 0.000 0.620 281 A CB -1.068 17.783 19.000 -0.249 0.000 0.822 281 A HN 0.493 nan 8.150 nan 0.000 0.443 282 C N -0.647 118.382 119.300 -0.452 0.000 2.429 282 C HA -0.069 4.391 4.460 0.000 0.000 0.277 282 C C 2.660 177.429 174.990 -0.369 0.000 1.262 282 C CA 0.988 59.757 59.018 -0.416 0.000 1.733 282 C CB -1.568 25.895 27.740 -0.461 0.000 2.010 282 C HN 0.620 nan 8.230 nan 0.000 0.483 283 L N 0.302 121.307 121.223 -0.363 0.000 1.989 283 L HA -0.202 4.138 4.340 0.000 0.000 0.211 283 L C 2.879 179.548 176.870 -0.334 0.000 1.071 283 L CA 1.684 56.240 54.840 -0.473 0.000 0.749 283 L CB -0.773 41.142 42.059 -0.241 0.000 0.890 283 L HN 0.333 nan 8.230 nan 0.000 0.431 284 R N -0.117 120.291 120.500 -0.154 0.000 2.170 284 R HA -0.152 4.188 4.340 0.000 0.000 0.242 284 R C 2.286 178.539 176.300 -0.079 0.000 1.145 284 R CA 1.176 57.240 56.100 -0.060 0.000 0.984 284 R CB -0.638 29.633 30.300 -0.048 0.000 0.869 284 R HN 0.508 nan 8.270 nan 0.000 0.455 285 G N 0.909 109.618 108.800 -0.150 0.000 2.394 285 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 285 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 285 G C 1.428 176.251 174.900 -0.129 0.000 1.176 285 G CA 0.197 45.221 45.100 -0.127 0.000 0.786 285 G HN 0.119 nan 8.290 nan 0.000 0.533 286 L N -0.013 121.058 121.223 -0.255 0.000 2.083 286 L HA -0.030 4.310 4.340 0.000 0.000 0.209 286 L C 2.843 179.744 176.870 0.051 0.000 1.083 286 L CA 1.098 55.788 54.840 -0.249 0.000 0.752 286 L CB -0.341 41.273 42.059 -0.741 0.000 0.899 286 L HN 0.192 nan 8.230 nan 0.000 0.433 287 R N 0.743 121.336 120.500 0.155 0.000 2.341 287 R HA -0.095 4.245 4.340 0.000 0.000 0.213 287 R C 0.986 177.366 176.300 0.134 0.000 1.082 287 R CA 0.756 57.056 56.100 0.333 0.000 1.017 287 R CB -0.145 30.330 30.300 0.291 0.000 0.860 287 R HN 0.455 nan 8.270 nan 0.000 0.473 288 G N 1.171 110.009 108.800 0.063 0.000 2.171 288 G HA2 -0.222 3.738 3.960 0.000 0.000 0.238 288 G HA3 -0.222 3.738 3.960 0.000 0.000 0.238 288 G C -0.890 174.022 174.900 0.020 0.000 1.039 288 G CA 0.160 45.278 45.100 0.031 0.000 0.759 288 G HN 0.426 nan 8.290 nan 0.000 0.501 289 D N 0.440 120.847 120.400 0.012 0.000 2.341 289 D HA 0.630 5.270 4.640 0.000 0.000 0.245 289 D C 0.903 177.206 176.300 0.006 0.000 1.106 289 D CA 0.896 54.901 54.000 0.009 0.000 0.905 289 D CB 1.172 41.974 40.800 0.004 0.000 1.202 289 D HN 0.677 nan 8.370 nan 0.000 0.426 290 A N 0.568 123.395 122.820 0.011 0.000 2.304 290 A HA 0.561 4.881 4.320 0.000 0.000 0.271 290 A C 1.274 178.870 177.584 0.019 0.000 1.091 290 A CA -0.076 51.970 52.037 0.015 0.000 0.812 290 A CB 0.121 19.130 19.000 0.016 0.000 1.056 290 A HN 0.804 nan 8.150 nan 0.000 0.489 291 G N -0.065 108.754 108.800 0.032 0.000 2.402 291 G HA2 -0.153 3.807 3.960 0.000 0.000 0.300 291 G HA3 -0.153 3.807 3.960 0.000 0.000 0.300 291 G C 0.188 175.108 174.900 0.034 0.000 0.987 291 G CA 0.500 45.625 45.100 0.041 0.000 0.881 291 G HN 1.246 nan 8.290 nan 0.000 0.512 292 V N 1.188 121.118 119.914 0.027 0.000 2.381 292 V HA 0.337 4.457 4.120 0.000 0.000 0.257 292 V C 0.841 176.960 176.094 0.041 0.000 1.057 292 V CA 0.264 62.572 62.300 0.012 0.000 1.013 292 V CB 0.362 32.172 31.823 -0.023 0.000 1.069 292 V HN 0.351 nan 8.190 nan 0.000 0.484 293 I N 5.135 125.734 120.570 0.049 0.000 2.406 293 I HA 0.630 4.800 4.170 0.000 0.000 0.290 293 I C -0.183 175.986 176.117 0.086 0.000 0.999 293 I CA -0.440 60.911 61.300 0.085 0.000 1.124 293 I CB 1.890 39.915 38.000 0.042 0.000 1.289 293 I HN 0.431 nan 8.210 nan 0.000 0.441 294 E N 3.757 124.041 120.200 0.141 0.000 2.429 294 E HA 0.434 4.784 4.350 0.000 0.000 0.276 294 E C -1.564 175.150 176.600 0.191 0.000 0.953 294 E CA -0.577 55.931 56.400 0.181 0.000 0.787 294 E CB 2.432 32.314 29.700 0.303 0.000 1.307 294 E HN 0.473 nan 8.360 nan 0.000 0.458 295 C N 1.084 120.466 119.300 0.137 0.000 2.401 295 C HA 0.933 5.393 4.460 0.000 0.000 0.365 295 C C 0.213 175.213 174.990 0.018 0.000 1.250 295 C CA -0.080 58.989 59.018 0.085 0.000 2.131 295 C CB 0.092 27.855 27.740 0.038 0.000 2.445 295 C HN 0.676 nan 8.230 nan 0.000 0.550 296 A N 1.891 124.727 122.820 0.026 0.000 2.605 296 A HA 0.634 4.954 4.320 0.000 0.000 0.294 296 A C -1.294 176.338 177.584 0.081 0.000 1.062 296 A CA -0.440 51.560 52.037 -0.061 0.000 0.682 296 A CB 0.534 19.529 19.000 -0.009 0.000 1.278 296 A HN 0.686 nan 8.150 nan 0.000 0.410 297 F N 2.850 122.733 119.950 -0.111 0.000 2.404 297 F HA 0.509 5.036 4.527 0.000 0.000 0.359 297 F C 0.441 176.295 175.800 0.090 0.000 1.134 297 F CA 0.030 58.014 58.000 -0.025 0.000 1.160 297 F CB 0.665 39.616 39.000 -0.081 0.000 1.186 297 F HN 0.749 nan 8.300 nan 0.000 0.526 298 V N 1.868 121.710 119.914 -0.119 0.000 3.165 298 V HA 0.648 4.768 4.120 0.000 0.000 0.307 298 V C -0.418 175.674 176.094 -0.004 0.000 1.281 298 V CA -0.907 61.390 62.300 -0.005 0.000 1.056 298 V CB 1.158 33.014 31.823 0.055 0.000 1.178 298 V HN 0.526 nan 8.190 nan 0.000 0.475 299 S N 1.132 116.842 115.700 0.016 0.000 2.422 299 S HA 0.725 5.195 4.470 0.000 0.000 0.298 299 S C -0.177 174.307 174.600 -0.193 0.000 1.118 299 S CA 0.256 58.281 58.200 -0.293 0.000 1.083 299 S CB -0.486 62.573 63.200 -0.236 0.000 0.971 299 S HN 1.730 nan 8.310 nan 0.000 0.478 300 S N 4.057 119.638 115.700 -0.197 0.000 2.651 300 S HA 0.549 5.019 4.470 0.000 0.000 0.279 300 S C -0.420 174.116 174.600 -0.106 0.000 1.148 300 S CA -0.812 57.329 58.200 -0.099 0.000 0.837 300 S CB 1.489 64.687 63.200 -0.004 0.000 1.138 300 S HN 0.532 nan 8.310 nan 0.000 0.478 301 Q N 0.201 119.953 119.800 -0.080 0.000 2.217 301 Q HA 0.370 4.710 4.340 0.000 0.000 0.217 301 Q C 1.466 177.418 176.000 -0.080 0.000 0.844 301 Q CA 0.092 55.846 55.803 -0.082 0.000 0.957 301 Q CB -0.072 28.624 28.738 -0.070 0.000 1.127 301 Q HN 0.570 nan 8.270 nan 0.000 0.503 302 V N 0.017 119.892 119.914 -0.066 0.000 2.794 302 V HA -0.156 3.964 4.120 0.000 0.000 0.260 302 V C 0.663 176.653 176.094 -0.173 0.000 1.103 302 V CA 1.581 63.838 62.300 -0.070 0.000 1.125 302 V CB -0.476 31.350 31.823 0.005 0.000 0.702 302 V HN 0.265 nan 8.190 nan 0.000 0.494 303 T N -1.411 113.010 114.554 -0.221 0.000 2.883 303 T HA 0.243 4.593 4.350 0.000 0.000 0.301 303 T C 0.967 175.566 174.700 -0.168 0.000 1.158 303 T CA -0.250 61.671 62.100 -0.297 0.000 1.007 303 T CB 2.167 70.658 68.868 -0.628 0.000 1.186 303 T HN 0.359 nan 8.240 nan 0.000 0.499 304 E N 0.989 121.109 120.200 -0.132 0.000 2.118 304 E HA -0.122 4.228 4.350 0.000 0.000 0.195 304 E C 0.472 177.038 176.600 -0.058 0.000 0.992 304 E CA 1.042 57.395 56.400 -0.077 0.000 0.804 304 E CB -0.469 29.198 29.700 -0.054 0.000 0.741 304 E HN 0.328 nan 8.360 nan 0.000 0.458 305 L N 3.066 124.260 121.223 -0.047 0.000 2.506 305 L HA -0.022 4.318 4.340 0.000 0.000 0.281 305 L C -1.111 175.749 176.870 -0.017 0.000 1.228 305 L CA -0.479 54.377 54.840 0.026 0.000 0.850 305 L CB -0.181 41.959 42.059 0.134 0.000 1.110 305 L HN -0.011 nan 8.230 nan 0.000 0.496 306 P HA -0.103 nan 4.420 nan 0.000 0.218 306 P C -0.134 176.822 177.300 -0.575 0.000 1.152 306 P CA 1.272 64.203 63.100 -0.282 0.000 0.826 306 P CB 0.259 31.825 31.700 -0.222 0.000 0.790 307 F N -1.095 118.842 119.950 -0.021 0.000 2.563 307 F HA 0.617 5.144 4.527 0.000 0.000 0.316 307 F C -0.199 175.581 175.800 -0.033 0.000 1.076 307 F CA -0.981 56.872 58.000 -0.244 0.000 0.921 307 F CB 1.718 40.367 39.000 -0.585 0.000 1.209 307 F HN -0.266 nan 8.300 nan 0.000 0.462 308 F N 1.105 120.937 119.950 -0.195 0.000 2.669 308 F HA 0.611 5.138 4.527 0.000 0.000 0.315 308 F C -1.178 174.742 175.800 0.199 0.000 1.109 308 F CA -1.109 56.998 58.000 0.178 0.000 1.028 308 F CB 1.047 40.123 39.000 0.125 0.000 1.287 308 F HN 0.631 nan 8.300 nan 0.000 0.452 309 A N 3.619 126.496 122.820 0.096 0.000 2.354 309 A HA 0.713 5.033 4.320 0.000 0.000 0.281 309 A C -0.467 177.161 177.584 0.073 0.000 1.174 309 A CA 0.628 52.742 52.037 0.129 0.000 0.828 309 A CB 0.017 19.069 19.000 0.087 0.000 1.099 309 A HN 1.284 nan 8.150 nan 0.000 0.516 310 S N 2.140 117.934 115.700 0.157 0.000 2.588 310 S HA 0.547 5.017 4.470 0.000 0.000 0.269 310 S C -0.839 173.872 174.600 0.184 0.000 1.157 310 S CA -1.110 57.206 58.200 0.194 0.000 0.824 310 S CB 0.625 63.989 63.200 0.273 0.000 1.126 310 S HN 0.646 nan 8.310 nan 0.000 0.464 311 K N 0.731 121.252 120.400 0.202 0.000 2.524 311 K HA 0.364 4.684 4.320 0.000 0.000 0.279 311 K C -0.092 176.728 176.600 0.366 0.000 0.993 311 K CA 0.281 56.714 56.287 0.242 0.000 1.030 311 K CB 0.245 32.855 32.500 0.183 0.000 0.891 311 K HN 0.746 nan 8.250 nan 0.000 0.488 312 V N 0.081 120.191 119.914 0.327 0.000 2.971 312 V HA 0.512 4.632 4.120 0.000 0.000 0.309 312 V C -0.864 175.393 176.094 0.272 0.000 1.130 312 V CA -1.241 61.210 62.300 0.251 0.000 0.964 312 V CB 1.928 33.840 31.823 0.147 0.000 1.029 312 V HN 0.764 nan 8.190 nan 0.000 0.427 313 R N 2.702 123.317 120.500 0.191 0.000 2.265 313 R HA 0.713 5.053 4.340 0.000 0.000 0.319 313 R C -1.126 175.205 176.300 0.052 0.000 1.006 313 R CA -0.679 55.523 56.100 0.170 0.000 0.880 313 R CB 1.228 31.625 30.300 0.161 0.000 1.077 313 R HN 0.883 nan 8.270 nan 0.000 0.454 314 L N 3.840 125.077 121.223 0.024 0.000 2.289 314 L HA 0.563 4.903 4.340 0.000 0.000 0.285 314 L C 0.690 177.530 176.870 -0.050 0.000 1.049 314 L CA -0.407 54.410 54.840 -0.039 0.000 0.804 314 L CB 1.757 43.756 42.059 -0.099 0.000 1.195 314 L HN 0.830 nan 8.230 nan 0.000 0.428 315 G N 1.675 110.436 108.800 -0.064 0.000 3.022 315 G HA2 0.380 4.340 3.960 0.000 0.000 0.284 315 G HA3 0.380 4.340 3.960 0.000 0.000 0.284 315 G C 0.322 175.176 174.900 -0.077 0.000 1.375 315 G CA -0.672 44.393 45.100 -0.058 0.000 0.902 315 G HN 0.589 nan 8.290 nan 0.000 0.538 316 R N -0.319 120.149 120.500 -0.053 0.000 2.185 316 R HA -0.075 4.265 4.340 0.000 0.000 0.247 316 R C 0.801 177.064 176.300 -0.062 0.000 1.159 316 R CA 1.426 57.498 56.100 -0.048 0.000 0.988 316 R CB 0.048 30.339 30.300 -0.016 0.000 0.871 316 R HN 0.327 nan 8.270 nan 0.000 0.458 317 N N -0.672 117.989 118.700 -0.064 0.000 2.235 317 N HA 0.133 4.873 4.740 0.000 0.000 0.231 317 N C 0.551 176.013 175.510 -0.080 0.000 1.177 317 N CA 0.759 53.767 53.050 -0.070 0.000 0.874 317 N CB 1.786 40.236 38.487 -0.062 0.000 1.097 317 N HN 0.344 nan 8.380 nan 0.000 0.518 318 G N 1.546 110.293 108.800 -0.087 0.000 2.846 318 G HA2 -0.218 3.742 3.960 0.000 0.000 0.225 318 G HA3 -0.218 3.742 3.960 0.000 0.000 0.225 318 G C -0.566 174.297 174.900 -0.062 0.000 1.285 318 G CA -0.688 44.363 45.100 -0.082 0.000 1.055 318 G HN 0.140 nan 8.290 nan 0.000 0.579 319 I N 2.610 123.152 120.570 -0.046 0.000 2.363 319 I HA 0.236 4.406 4.170 0.000 0.000 0.292 319 I C 1.252 177.332 176.117 -0.061 0.000 1.075 319 I CA 0.157 61.434 61.300 -0.038 0.000 1.333 319 I CB 1.060 39.046 38.000 -0.023 0.000 1.415 319 I HN 0.596 nan 8.210 nan 0.000 0.502 320 E N 4.926 125.089 120.200 -0.062 0.000 2.447 320 E HA 0.051 4.401 4.350 0.000 0.000 0.195 320 E C 0.210 176.743 176.600 -0.112 0.000 1.028 320 E CA 0.229 56.585 56.400 -0.072 0.000 0.876 320 E CB 0.563 30.232 29.700 -0.051 0.000 0.885 320 E HN 0.647 nan 8.360 nan 0.000 0.500 321 E N -0.156 119.951 120.200 -0.155 0.000 2.431 321 E HA 0.163 4.513 4.350 0.000 0.000 0.287 321 E C -1.887 174.507 176.600 -0.345 0.000 1.032 321 E CA -0.393 55.837 56.400 -0.285 0.000 0.839 321 E CB 1.666 31.110 29.700 -0.426 0.000 1.218 321 E HN -0.152 nan 8.360 nan 0.000 0.424 322 V N 4.550 124.278 119.914 -0.310 0.000 2.326 322 V HA 0.355 4.475 4.120 0.000 0.000 0.281 322 V C -0.849 175.123 176.094 -0.202 0.000 1.015 322 V CA -0.571 61.619 62.300 -0.183 0.000 0.823 322 V CB 0.220 32.000 31.823 -0.071 0.000 1.009 322 V HN 0.543 nan 8.190 nan 0.000 0.436 323 Y N 2.260 122.586 120.300 0.043 0.000 2.326 323 Y HA 0.379 4.929 4.550 -0.000 0.000 0.333 323 Y C 1.379 177.312 175.900 0.055 0.000 1.240 323 Y CA -0.088 58.038 58.100 0.043 0.000 1.365 323 Y CB 0.842 39.330 38.460 0.046 0.000 1.289 323 Y HN 0.724 nan 8.280 nan 0.000 0.548 324 S N 1.465 117.292 115.700 0.212 0.000 2.624 324 S HA 0.196 4.666 4.470 0.000 0.000 0.263 324 S C 0.982 175.673 174.600 0.153 0.000 1.287 324 S CA -0.745 57.538 58.200 0.138 0.000 0.990 324 S CB 0.429 63.683 63.200 0.090 0.000 0.950 324 S HN 0.692 nan 8.310 nan 0.000 0.561 325 L N 1.164 122.466 121.223 0.132 0.000 2.131 325 L HA 0.175 4.515 4.340 0.000 0.000 0.210 325 L C 1.733 178.666 176.870 0.106 0.000 1.092 325 L CA 0.821 55.747 54.840 0.143 0.000 0.759 325 L CB -2.060 40.090 42.059 0.152 0.000 0.903 325 L HN 1.153 nan 8.230 nan 0.000 0.435 326 G N 0.060 108.911 108.800 0.085 0.000 2.615 326 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 326 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 326 G C -2.503 172.433 174.900 0.059 0.000 1.339 326 G CA -0.459 44.681 45.100 0.066 0.000 0.884 326 G HN 0.150 nan 8.290 nan 0.000 0.559 327 P HA 0.511 nan 4.420 nan 0.000 0.271 327 P C -0.359 176.978 177.300 0.062 0.000 1.226 327 P CA 0.155 63.285 63.100 0.051 0.000 0.765 327 P CB 0.601 32.327 31.700 0.043 0.000 0.835 328 L N 3.109 124.370 121.223 0.063 0.000 2.354 328 L HA 0.452 4.792 4.340 0.000 0.000 0.269 328 L C 0.803 177.719 176.870 0.076 0.000 1.005 328 L CA -1.059 53.826 54.840 0.076 0.000 0.819 328 L CB 1.637 43.741 42.059 0.074 0.000 1.311 328 L HN 0.371 nan 8.230 nan 0.000 0.423 329 N N -0.602 118.156 118.700 0.096 0.000 2.478 329 N HA 0.140 4.880 4.740 0.000 0.000 0.275 329 N C 0.484 176.058 175.510 0.107 0.000 1.221 329 N CA -0.720 52.390 53.050 0.101 0.000 0.979 329 N CB 0.613 39.173 38.487 0.121 0.000 1.202 329 N HN 0.691 nan 8.380 nan 0.000 0.564 330 E N -0.686 119.578 120.200 0.107 0.000 2.033 330 E HA -0.329 4.021 4.350 0.000 0.000 0.199 330 E C 1.178 177.851 176.600 0.121 0.000 1.011 330 E CA 1.356 57.816 56.400 0.100 0.000 0.815 330 E CB -0.354 29.405 29.700 0.099 0.000 0.755 330 E HN 0.621 nan 8.360 nan 0.000 0.451 331 Y N 1.331 121.654 120.300 0.039 0.000 2.283 331 Y HA -0.238 4.312 4.550 -0.000 0.000 0.285 331 Y C 1.677 177.599 175.900 0.037 0.000 1.176 331 Y CA 2.113 60.234 58.100 0.036 0.000 1.229 331 Y CB 0.106 38.589 38.460 0.038 0.000 0.975 331 Y HN 0.196 nan 8.280 nan 0.000 0.537 332 E N -1.278 118.986 120.200 0.108 0.000 2.276 332 E HA -0.014 4.336 4.350 0.000 0.000 0.193 332 E C 2.135 178.750 176.600 0.024 0.000 0.983 332 E CA 0.169 56.602 56.400 0.056 0.000 0.861 332 E CB 0.042 29.810 29.700 0.114 0.000 0.817 332 E HN 0.447 nan 8.360 nan 0.000 0.485 333 R N 0.504 121.022 120.500 0.029 0.000 2.119 333 R HA 0.054 4.394 4.340 0.000 0.000 0.222 333 R C 2.211 178.506 176.300 -0.008 0.000 1.088 333 R CA 0.773 56.886 56.100 0.021 0.000 0.984 333 R CB -0.042 30.275 30.300 0.028 0.000 0.884 333 R HN 0.169 nan 8.270 nan 0.000 0.447 334 I N -0.189 120.357 120.570 -0.041 0.000 2.333 334 I HA -0.087 4.083 4.170 0.000 0.000 0.246 334 I C 2.456 178.506 176.117 -0.111 0.000 1.106 334 I CA 1.201 62.457 61.300 -0.073 0.000 1.411 334 I CB -0.483 37.458 38.000 -0.099 0.000 1.082 334 I HN 0.246 nan 8.210 nan 0.000 0.420 335 G N 1.050 109.745 108.800 -0.175 0.000 2.443 335 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 335 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 335 G C 1.626 176.497 174.900 -0.049 0.000 1.131 335 G CA 0.421 45.418 45.100 -0.172 0.000 0.775 335 G HN 0.223 nan 8.290 nan 0.000 0.547 336 L N 0.533 121.756 121.223 -0.000 0.000 2.049 336 L HA 0.178 4.518 4.340 0.000 0.000 0.203 336 L C 2.563 179.472 176.870 0.064 0.000 1.074 336 L CA 2.185 57.069 54.840 0.074 0.000 0.749 336 L CB -0.653 41.459 42.059 0.087 0.000 0.907 336 L HN 0.196 nan 8.230 nan 0.000 0.439 337 E N 0.096 120.311 120.200 0.024 0.000 2.147 337 E HA -0.254 4.096 4.350 0.000 0.000 0.199 337 E C 2.121 178.734 176.600 0.020 0.000 1.005 337 E CA 1.732 58.142 56.400 0.016 0.000 0.810 337 E CB -0.080 29.620 29.700 -0.000 0.000 0.736 337 E HN 0.481 nan 8.360 nan 0.000 0.460 338 K N -0.629 119.775 120.400 0.007 0.000 2.076 338 K HA 0.031 4.351 4.320 0.000 0.000 0.204 338 K C 2.188 178.804 176.600 0.026 0.000 1.051 338 K CA 0.802 57.090 56.287 0.003 0.000 0.949 338 K CB -0.165 32.319 32.500 -0.026 0.000 0.726 338 K HN 0.161 nan 8.250 nan 0.000 0.443 339 A N 2.498 125.346 122.820 0.046 0.000 1.892 339 A HA -0.259 4.061 4.320 0.000 0.000 0.218 339 A C 1.988 179.655 177.584 0.138 0.000 1.188 339 A CA 1.839 53.923 52.037 0.078 0.000 0.631 339 A CB -0.425 18.643 19.000 0.114 0.000 0.822 339 A HN 0.234 nan 8.150 nan 0.000 0.447 340 K N -0.131 120.377 120.400 0.180 0.000 1.991 340 K HA -0.201 4.119 4.320 0.000 0.000 0.212 340 K C 2.082 178.751 176.600 0.114 0.000 1.049 340 K CA 1.846 58.245 56.287 0.187 0.000 0.932 340 K CB -0.297 32.266 32.500 0.105 0.000 0.717 340 K HN 0.482 nan 8.250 nan 0.000 0.441 341 K N 1.013 121.453 120.400 0.067 0.000 2.032 341 K HA -0.283 4.037 4.320 0.000 0.000 0.218 341 K C 2.285 178.908 176.600 0.039 0.000 1.054 341 K CA 2.155 58.467 56.287 0.041 0.000 0.941 341 K CB -0.233 32.280 32.500 0.021 0.000 0.720 341 K HN 0.288 nan 8.250 nan 0.000 0.449 342 E N 0.744 120.963 120.200 0.031 0.000 2.150 342 E HA -0.183 4.167 4.350 0.000 0.000 0.193 342 E C 2.033 178.650 176.600 0.028 0.000 0.985 342 E CA 0.565 56.973 56.400 0.014 0.000 0.814 342 E CB 0.058 29.755 29.700 -0.006 0.000 0.752 342 E HN 0.146 nan 8.360 nan 0.000 0.466 343 L N 0.836 122.102 121.223 0.071 0.000 2.056 343 L HA -0.023 4.317 4.340 0.000 0.000 0.207 343 L C 2.269 179.221 176.870 0.136 0.000 1.078 343 L CA 2.013 56.920 54.840 0.111 0.000 0.749 343 L CB -0.705 41.479 42.059 0.209 0.000 0.901 343 L HN 0.166 nan 8.230 nan 0.000 0.433 344 A N -0.691 122.206 122.820 0.127 0.000 2.024 344 A HA -0.096 4.224 4.320 0.000 0.000 0.220 344 A C 2.287 179.916 177.584 0.075 0.000 1.164 344 A CA 1.529 53.634 52.037 0.113 0.000 0.643 344 A CB -1.414 17.636 19.000 0.083 0.000 0.806 344 A HN 0.537 nan 8.150 nan 0.000 0.451 345 G N -0.940 107.885 108.800 0.043 0.000 2.394 345 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 345 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 345 G C 1.810 176.703 174.900 -0.011 0.000 1.176 345 G CA 1.143 46.246 45.100 0.005 0.000 0.786 345 G HN 0.491 nan 8.290 nan 0.000 0.533 346 S N 0.690 116.388 115.700 -0.002 0.000 2.356 346 S HA -0.056 4.414 4.470 0.000 0.000 0.223 346 S C 2.280 176.902 174.600 0.037 0.000 1.032 346 S CA 0.928 59.117 58.200 -0.018 0.000 1.005 346 S CB -0.278 62.912 63.200 -0.016 0.000 0.867 346 S HN 0.352 nan 8.310 nan 0.000 0.449 347 I N 1.356 121.992 120.570 0.110 0.000 2.264 347 I HA -0.223 3.947 4.170 0.000 0.000 0.248 347 I C 2.737 178.920 176.117 0.111 0.000 1.111 347 I CA 1.453 62.847 61.300 0.157 0.000 1.382 347 I CB -0.357 37.799 38.000 0.260 0.000 1.060 347 I HN 0.280 nan 8.210 nan 0.000 0.418 348 E N 1.694 121.940 120.200 0.078 0.000 2.046 348 E HA -0.244 4.106 4.350 0.000 0.000 0.190 348 E C 2.083 178.701 176.600 0.031 0.000 0.982 348 E CA 1.502 57.934 56.400 0.054 0.000 0.800 348 E CB -0.213 29.507 29.700 0.033 0.000 0.756 348 E HN 0.221 nan 8.360 nan 0.000 0.449 349 K N -0.729 119.652 120.400 -0.031 0.000 2.218 349 K HA -0.119 4.201 4.320 0.000 0.000 0.205 349 K C 1.814 178.421 176.600 0.012 0.000 1.046 349 K CA 1.404 57.610 56.287 -0.135 0.000 0.933 349 K CB -0.395 31.896 32.500 -0.348 0.000 0.728 349 K HN 0.257 nan 8.250 nan 0.000 0.454 350 G N 0.024 108.896 108.800 0.121 0.000 2.518 350 G HA2 -0.139 3.821 3.960 0.000 0.000 0.213 350 G HA3 -0.139 3.821 3.960 0.000 0.000 0.213 350 G C 1.378 176.407 174.900 0.215 0.000 1.226 350 G CA 0.446 45.707 45.100 0.268 0.000 0.822 350 G HN 0.138 nan 8.290 nan 0.000 0.546 351 V N 1.347 121.332 119.914 0.118 0.000 2.370 351 V HA -0.243 3.877 4.120 0.000 0.000 0.252 351 V C 3.039 179.183 176.094 0.083 0.000 1.068 351 V CA 2.328 64.675 62.300 0.079 0.000 1.061 351 V CB -0.653 31.216 31.823 0.078 0.000 0.656 351 V HN 0.469 nan 8.190 nan 0.000 0.455 352 S N -0.243 115.525 115.700 0.114 0.000 2.354 352 S HA -0.264 4.206 4.470 0.000 0.000 0.219 352 S C 1.927 176.621 174.600 0.157 0.000 1.035 352 S CA 1.983 60.249 58.200 0.112 0.000 1.037 352 S CB -0.536 62.727 63.200 0.105 0.000 0.956 352 S HN 0.571 nan 8.310 nan 0.000 0.428 353 F N 2.127 122.137 119.950 0.100 0.000 2.141 353 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 353 F C 1.763 177.588 175.800 0.041 0.000 1.079 353 F CA 1.467 59.533 58.000 0.111 0.000 1.264 353 F CB -0.412 38.713 39.000 0.209 0.000 1.011 353 F HN 0.249 nan 8.300 nan 0.000 0.487 354 I N 0.367 120.824 120.570 -0.188 0.000 2.270 354 I HA -0.099 4.071 4.170 0.000 0.000 0.239 354 I C 1.483 177.484 176.117 -0.193 0.000 1.080 354 I CA 0.896 62.007 61.300 -0.315 0.000 1.383 354 I CB -1.232 36.658 38.000 -0.183 0.000 1.097 354 I HN 0.009 nan 8.210 nan 0.000 0.420 355 R N 1.196 121.641 120.500 -0.091 0.000 4.624 355 R HA 0.228 4.568 4.340 0.000 0.000 0.214 355 R C -0.280 175.995 176.300 -0.041 0.000 2.026 355 R CA 0.039 56.104 56.100 -0.059 0.000 1.676 355 R CB -0.183 30.100 30.300 -0.028 0.000 1.291 355 R HN 0.192 nan 8.270 nan 0.000 0.739 356 S N 0.000 115.662 115.700 -0.064 0.000 2.498 356 S HA 0.000 4.470 4.470 0.000 0.000 0.327 356 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 356 S CB 0.000 63.205 63.200 0.008 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517