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_D 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 0.000 174.519 174.900 -0.635 0.000 0.946 44 G CA 0.000 44.829 45.100 -0.452 0.000 0.502 45 F N 0.167 120.099 119.950 -0.032 0.000 2.408 45 F HA 0.606 5.133 4.527 -0.000 0.000 0.325 45 F C 0.873 176.642 175.800 -0.052 0.000 1.082 45 F CA -0.655 57.319 58.000 -0.043 0.000 1.032 45 F CB 1.653 40.625 39.000 -0.047 0.000 1.259 45 F HN 0.016 nan 8.300 nan 0.000 0.503 46 K N 1.678 122.145 120.400 0.111 0.000 2.281 46 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 46 K C -1.336 175.255 176.600 -0.014 0.000 1.048 46 K CA -0.507 55.771 56.287 -0.014 0.000 0.898 46 K CB 1.544 33.991 32.500 -0.088 0.000 1.128 46 K HN 0.293 nan 8.250 nan 0.000 0.460 47 V N 2.027 121.933 119.914 -0.014 0.000 2.483 47 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 47 V C -0.188 175.910 176.094 0.007 0.000 1.035 47 V CA -0.934 61.370 62.300 0.006 0.000 0.896 47 V CB 1.521 33.368 31.823 0.040 0.000 0.986 47 V HN 0.860 nan 8.190 nan 0.000 0.447 48 A N 5.732 128.564 122.820 0.021 0.000 2.331 48 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 48 A C -0.740 176.900 177.584 0.092 0.000 1.138 48 A CA -0.527 51.554 52.037 0.072 0.000 0.790 48 A CB 0.748 19.763 19.000 0.024 0.000 1.206 48 A HN 0.782 nan 8.150 nan 0.000 0.470 49 I N 3.462 124.116 120.570 0.140 0.000 2.354 49 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 49 I C -0.797 175.423 176.117 0.172 0.000 1.007 49 I CA -0.224 61.154 61.300 0.130 0.000 1.167 49 I CB 1.309 39.380 38.000 0.118 0.000 1.320 49 I HN 0.496 nan 8.210 nan 0.000 0.458 50 L N 6.824 128.142 121.223 0.159 0.000 2.282 50 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 50 L C 0.936 177.912 176.870 0.176 0.000 1.075 50 L CA -0.150 54.832 54.840 0.237 0.000 0.839 50 L CB 0.585 42.742 42.059 0.163 0.000 1.219 50 L HN 0.988 nan 8.230 nan 0.000 0.434 51 G N 2.050 110.944 108.800 0.156 0.000 2.155 51 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.135 51 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.135 51 G C 0.775 175.704 174.900 0.047 0.000 1.023 51 G CA -0.027 45.115 45.100 0.070 0.000 0.688 51 G HN 0.733 nan 8.290 nan 0.000 0.499 52 A N -0.266 122.588 122.820 0.058 0.000 2.131 52 A HA 0.424 4.744 4.320 -0.000 0.000 0.220 52 A C 2.415 180.011 177.584 0.020 0.000 1.158 52 A CA 2.171 54.239 52.037 0.051 0.000 0.665 52 A CB -0.218 18.828 19.000 0.077 0.000 0.795 52 A HN 1.819 nan 8.150 nan 0.000 0.460 53 A N -0.689 122.128 122.820 -0.006 0.000 2.307 53 A HA 0.508 4.828 4.320 -0.000 0.000 0.218 53 A C 1.236 178.815 177.584 -0.009 0.000 1.228 53 A CA 0.570 52.598 52.037 -0.016 0.000 0.857 53 A CB -0.596 18.379 19.000 -0.040 0.000 0.897 53 A HN 0.622 nan 8.150 nan 0.000 0.495 54 G N -1.892 106.909 108.800 0.001 0.000 2.557 54 G HA2 0.417 4.377 3.960 -0.000 0.000 0.292 54 G HA3 0.417 4.377 3.960 -0.000 0.000 0.292 54 G C 1.101 176.008 174.900 0.011 0.000 1.237 54 G CA 0.031 45.133 45.100 0.005 0.000 0.978 54 G HN 0.355 nan 8.290 nan 0.000 0.498 55 G N -0.609 108.198 108.800 0.011 0.000 2.469 55 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 55 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 55 G C 1.555 176.469 174.900 0.024 0.000 1.150 55 G CA 1.084 46.193 45.100 0.016 0.000 0.763 55 G HN 0.476 nan 8.290 nan 0.000 0.561 56 I N 0.793 121.379 120.570 0.027 0.000 2.400 56 I HA 0.060 4.229 4.170 -0.000 0.000 0.248 56 I C 3.088 179.229 176.117 0.039 0.000 1.109 56 I CA 0.642 61.963 61.300 0.036 0.000 1.425 56 I CB -0.502 37.520 38.000 0.036 0.000 1.094 56 I HN 0.224 nan 8.210 nan 0.000 0.425 57 G N 0.579 109.400 108.800 0.035 0.000 2.491 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 57 G C 1.551 176.475 174.900 0.039 0.000 1.180 57 G CA 0.674 45.798 45.100 0.040 0.000 0.774 57 G HN 0.377 nan 8.290 nan 0.000 0.562 58 Q N 0.402 120.219 119.800 0.029 0.000 2.002 58 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 58 Q C 0.172 176.192 176.000 0.033 0.000 0.988 58 Q CA 1.910 57.729 55.803 0.026 0.000 0.843 58 Q CB -0.778 27.969 28.738 0.015 0.000 0.908 58 Q HN 0.449 nan 8.270 nan 0.000 0.420 59 P HA -0.157 nan 4.420 nan 0.000 0.220 59 P C 1.434 178.767 177.300 0.055 0.000 1.148 59 P CA 0.956 64.083 63.100 0.046 0.000 0.803 59 P CB 0.018 31.748 31.700 0.049 0.000 0.782 60 L N 0.583 121.838 121.223 0.055 0.000 2.027 60 L HA 0.011 4.350 4.340 -0.000 0.000 0.206 60 L C 2.516 179.420 176.870 0.057 0.000 1.074 60 L CA 1.997 56.872 54.840 0.058 0.000 0.745 60 L CB -1.755 40.337 42.059 0.056 0.000 0.898 60 L HN -0.092 nan 8.230 nan 0.000 0.433 61 A N -0.298 122.556 122.820 0.056 0.000 1.883 61 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 61 A C 2.462 180.079 177.584 0.055 0.000 1.186 61 A CA 2.369 54.442 52.037 0.060 0.000 0.624 61 A CB -0.809 18.226 19.000 0.058 0.000 0.822 61 A HN 0.634 nan 8.150 nan 0.000 0.444 62 M N -0.669 118.959 119.600 0.048 0.000 2.108 62 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 62 M C 1.881 178.211 176.300 0.050 0.000 1.066 62 M CA 1.767 57.094 55.300 0.045 0.000 1.107 62 M CB -0.263 32.361 32.600 0.040 0.000 1.356 62 M HN 0.423 nan 8.290 nan 0.000 0.406 63 L N -0.287 120.969 121.223 0.055 0.000 2.156 63 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 63 L C 2.519 179.419 176.870 0.050 0.000 1.095 63 L CA 0.640 55.514 54.840 0.056 0.000 0.770 63 L CB -0.454 41.643 42.059 0.064 0.000 0.914 63 L HN 0.388 nan 8.230 nan 0.000 0.439 64 M N -0.413 119.218 119.600 0.052 0.000 2.200 64 M HA -0.160 4.320 4.480 -0.000 0.000 0.265 64 M C 2.206 178.538 176.300 0.054 0.000 1.066 64 M CA 1.398 56.729 55.300 0.051 0.000 1.127 64 M CB -0.845 31.790 32.600 0.057 0.000 1.379 64 M HN -0.000 nan 8.290 nan 0.000 0.420 65 K N 0.477 120.911 120.400 0.056 0.000 2.280 65 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 65 K C 1.636 178.265 176.600 0.048 0.000 1.047 65 K CA 1.190 57.510 56.287 0.055 0.000 0.942 65 K CB -0.178 32.354 32.500 0.054 0.000 0.739 65 K HN 0.312 nan 8.250 nan 0.000 0.457 66 M N 0.149 119.777 119.600 0.047 0.000 2.541 66 M HA 0.029 4.509 4.480 -0.000 0.000 0.252 66 M C 0.326 176.651 176.300 0.041 0.000 1.125 66 M CA -0.021 55.304 55.300 0.043 0.000 1.091 66 M CB 0.107 32.734 32.600 0.045 0.000 1.420 66 M HN -0.013 nan 8.290 nan 0.000 0.486 67 N N 2.490 121.216 118.700 0.043 0.000 2.405 67 N HA 0.068 4.807 4.740 -0.000 0.000 0.260 67 N C -1.841 173.695 175.510 0.043 0.000 1.152 67 N CA -1.079 51.996 53.050 0.042 0.000 0.948 67 N CB 1.200 39.713 38.487 0.044 0.000 1.111 67 N HN 0.044 nan 8.380 nan 0.000 0.485 68 P HA -0.095 nan 4.420 nan 0.000 0.225 68 P C 1.221 178.540 177.300 0.032 0.000 1.148 68 P CA 0.790 63.907 63.100 0.029 0.000 0.779 68 P CB 0.453 32.168 31.700 0.024 0.000 0.780 69 L N -0.843 120.417 121.223 0.062 0.000 2.554 69 L HA 0.069 4.409 4.340 -0.000 0.000 0.226 69 L C 0.754 177.695 176.870 0.118 0.000 1.137 69 L CA 0.159 55.065 54.840 0.109 0.000 0.863 69 L CB -0.022 42.156 42.059 0.198 0.000 0.985 69 L HN -0.221 nan 8.230 nan 0.000 0.451 70 V N 0.095 120.057 119.914 0.080 0.000 2.364 70 V HA 0.081 4.201 4.120 -0.000 0.000 0.272 70 V C 1.141 177.249 176.094 0.024 0.000 1.036 70 V CA 0.267 62.609 62.300 0.070 0.000 0.880 70 V CB 1.412 33.276 31.823 0.068 0.000 0.991 70 V HN 0.300 nan 8.190 nan 0.000 0.460 71 S N 4.253 119.950 115.700 -0.005 0.000 2.460 71 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 71 S C 0.420 175.022 174.600 0.002 0.000 1.057 71 S CA 0.037 58.223 58.200 -0.024 0.000 0.948 71 S CB 0.450 63.606 63.200 -0.073 0.000 0.822 71 S HN 0.409 nan 8.310 nan 0.000 0.512 72 V N 2.327 122.240 119.914 -0.002 0.000 2.588 72 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 72 V C -1.359 174.737 176.094 0.003 0.000 1.042 72 V CA -0.749 61.554 62.300 0.005 0.000 0.877 72 V CB 1.594 33.386 31.823 -0.051 0.000 0.996 72 V HN 0.488 nan 8.190 nan 0.000 0.425 73 L N 4.635 125.914 121.223 0.093 0.000 2.372 73 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 73 L C -0.683 176.389 176.870 0.336 0.000 0.988 73 L CA 0.049 54.972 54.840 0.138 0.000 0.833 73 L CB 1.360 43.493 42.059 0.124 0.000 1.236 73 L HN 0.694 nan 8.230 nan 0.000 0.410 74 H N 6.057 125.238 119.070 0.186 0.000 2.541 74 H HA 0.455 5.011 4.556 -0.000 0.000 0.316 74 H C -0.865 174.638 175.328 0.292 0.000 1.043 74 H CA -0.898 55.349 56.048 0.332 0.000 1.232 74 H CB 1.425 31.315 29.762 0.214 0.000 1.406 74 H HN 0.460 nan 8.280 nan 0.000 0.469 75 L N 5.267 126.749 121.223 0.432 0.000 2.264 75 L HA 0.213 4.553 4.340 -0.000 0.000 0.287 75 L C -0.773 176.310 176.870 0.355 0.000 1.039 75 L CA -0.551 54.464 54.840 0.292 0.000 0.829 75 L CB 0.137 42.292 42.059 0.160 0.000 1.211 75 L HN 0.552 nan 8.230 nan 0.000 0.427 76 Y N 3.856 124.276 120.300 0.201 0.000 2.446 76 Y HA 0.627 5.176 4.550 -0.000 0.000 0.338 76 Y C -0.576 175.384 175.900 0.101 0.000 1.055 76 Y CA -0.251 57.953 58.100 0.173 0.000 1.101 76 Y CB 1.619 40.139 38.460 0.099 0.000 1.221 76 Y HN 0.545 nan 8.280 nan 0.000 0.460 77 D N 1.967 121.723 120.400 -1.074 0.000 2.738 77 D HA 0.154 4.794 4.640 -0.000 0.000 0.308 77 D C -0.581 175.269 176.300 -0.750 0.000 1.311 77 D CA -0.384 53.182 54.000 -0.723 0.000 0.799 77 D CB 2.005 42.652 40.800 -0.255 0.000 1.332 77 D HN 0.434 nan 8.370 nan 0.000 0.441 78 V N -0.047 119.667 119.914 -0.333 0.000 3.174 78 V HA 0.123 4.242 4.120 -0.000 0.000 0.254 78 V C 0.733 176.755 176.094 -0.120 0.000 1.120 78 V CA 0.875 63.068 62.300 -0.178 0.000 1.114 78 V CB 0.457 32.241 31.823 -0.064 0.000 0.756 78 V HN 0.445 nan 8.190 nan 0.000 0.467 79 V N -4.237 115.607 119.914 -0.116 0.000 3.188 79 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 79 V C 0.166 176.214 176.094 -0.077 0.000 1.232 79 V CA -0.908 61.346 62.300 -0.077 0.000 1.043 79 V CB 1.700 33.494 31.823 -0.049 0.000 1.068 79 V HN 0.163 nan 8.190 nan 0.000 0.439 80 N N -0.364 118.301 118.700 -0.058 0.000 2.690 80 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 80 N C 1.286 176.761 175.510 -0.058 0.000 1.125 80 N CA 1.622 54.642 53.050 -0.051 0.000 0.794 80 N CB -1.126 37.337 38.487 -0.040 0.000 1.152 80 N HN 1.418 nan 8.380 nan 0.000 0.571 81 A N 0.363 123.137 122.820 -0.076 0.000 1.933 81 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 81 A C -0.085 177.462 177.584 -0.062 0.000 1.175 81 A CA 1.656 53.650 52.037 -0.072 0.000 0.628 81 A CB -1.024 17.916 19.000 -0.101 0.000 0.814 81 A HN 0.310 nan 8.150 nan 0.000 0.444 82 P HA -0.099 nan 4.420 nan 0.000 0.215 82 P C 1.825 179.087 177.300 -0.062 0.000 1.157 82 P CA 1.778 64.838 63.100 -0.068 0.000 0.868 82 P CB -0.335 31.329 31.700 -0.060 0.000 0.788 83 G N -0.309 108.457 108.800 -0.055 0.000 2.433 83 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 83 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 83 G C 1.645 176.507 174.900 -0.063 0.000 1.186 83 G CA 0.848 45.913 45.100 -0.057 0.000 0.779 83 G HN 0.131 nan 8.290 nan 0.000 0.543 84 V N 1.089 120.974 119.914 -0.049 0.000 2.392 84 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 84 V C 3.134 179.201 176.094 -0.044 0.000 1.059 84 V CA 2.343 64.619 62.300 -0.040 0.000 1.051 84 V CB -0.872 30.938 31.823 -0.022 0.000 0.658 84 V HN 0.403 nan 8.190 nan 0.000 0.455 85 T N 0.192 114.718 114.554 -0.047 0.000 2.770 85 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 85 T C 2.124 176.781 174.700 -0.072 0.000 1.039 85 T CA 1.432 63.506 62.100 -0.044 0.000 1.142 85 T CB -0.417 68.419 68.868 -0.054 0.000 0.868 85 T HN 0.569 nan 8.240 nan 0.000 0.435 86 A N 2.043 124.803 122.820 -0.100 0.000 1.892 86 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 86 A C 2.186 179.569 177.584 -0.336 0.000 1.188 86 A CA 2.116 54.058 52.037 -0.158 0.000 0.631 86 A CB -0.924 17.997 19.000 -0.132 0.000 0.822 86 A HN 0.477 nan 8.150 nan 0.000 0.447 87 D N 0.122 120.366 120.400 -0.260 0.000 2.087 87 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 87 D C 1.829 178.020 176.300 -0.181 0.000 0.993 87 D CA 1.730 55.575 54.000 -0.259 0.000 0.828 87 D CB -0.347 40.377 40.800 -0.125 0.000 0.968 87 D HN 0.470 nan 8.370 nan 0.000 0.448 88 I N 0.872 121.391 120.570 -0.085 0.000 2.361 88 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 88 I C 2.374 178.502 176.117 0.017 0.000 1.133 88 I CA 1.226 62.516 61.300 -0.017 0.000 1.413 88 I CB -0.306 37.699 38.000 0.009 0.000 1.073 88 I HN 0.080 nan 8.210 nan 0.000 0.424 89 S N -0.656 115.049 115.700 0.010 0.000 2.500 89 S HA -0.195 4.275 4.470 -0.000 0.000 0.239 89 S C 1.642 176.366 174.600 0.208 0.000 0.989 89 S CA 0.927 59.181 58.200 0.091 0.000 0.951 89 S CB -0.841 62.413 63.200 0.091 0.000 0.759 89 S HN 0.578 nan 8.310 nan 0.000 0.523 90 H N 0.175 119.252 119.070 0.010 0.000 2.535 90 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 90 H C 0.279 175.615 175.328 0.012 0.000 0.983 90 H CA -0.059 55.994 56.048 0.009 0.000 1.238 90 H CB -0.031 29.735 29.762 0.007 0.000 1.412 90 H HN 0.412 nan 8.280 nan 0.000 0.562 91 M N 2.799 122.481 119.600 0.136 0.000 2.269 91 M HA -0.068 4.412 4.480 -0.000 0.000 0.350 91 M C 0.013 176.351 176.300 0.063 0.000 1.429 91 M CA 0.063 55.412 55.300 0.082 0.000 1.063 91 M CB 0.425 33.063 32.600 0.062 0.000 1.841 91 M HN 0.185 nan 8.290 nan 0.000 0.455 92 D N 2.789 123.216 120.400 0.047 0.000 2.688 92 D HA 0.054 4.694 4.640 -0.000 0.000 0.228 92 D C -0.139 176.179 176.300 0.029 0.000 1.116 92 D CA -0.254 53.765 54.000 0.032 0.000 1.023 92 D CB -0.521 40.292 40.800 0.022 0.000 1.100 92 D HN 0.579 nan 8.370 nan 0.000 0.487 93 T N -4.798 109.776 114.554 0.034 0.000 2.907 93 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 93 T C 1.434 176.151 174.700 0.028 0.000 1.066 93 T CA -0.503 61.615 62.100 0.030 0.000 1.012 93 T CB 1.514 70.403 68.868 0.035 0.000 1.184 93 T HN 0.011 nan 8.240 nan 0.000 0.522 94 G N 0.518 109.332 108.800 0.023 0.000 2.440 94 G HA2 0.188 4.148 3.960 -0.000 0.000 0.218 94 G HA3 0.188 4.148 3.960 -0.000 0.000 0.218 94 G C 0.871 175.785 174.900 0.023 0.000 1.154 94 G CA 0.386 45.496 45.100 0.017 0.000 0.767 94 G HN 1.328 nan 8.290 nan 0.000 0.552 95 A N -0.113 122.726 122.820 0.031 0.000 2.567 95 A HA 0.424 4.744 4.320 -0.000 0.000 0.240 95 A C -0.016 177.598 177.584 0.051 0.000 1.053 95 A CA -0.010 52.051 52.037 0.041 0.000 0.755 95 A CB 0.410 19.441 19.000 0.051 0.000 0.978 95 A HN 0.351 nan 8.150 nan 0.000 0.507 96 V N 4.709 124.657 119.914 0.058 0.000 2.364 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 96 V C 0.353 176.512 176.094 0.108 0.000 1.036 96 V CA -0.348 61.995 62.300 0.072 0.000 0.880 96 V CB 1.071 32.934 31.823 0.067 0.000 0.991 96 V HN 0.731 nan 8.190 nan 0.000 0.460 97 V N 7.581 127.556 119.914 0.101 0.000 2.617 97 V HA 0.682 4.802 4.120 -0.000 0.000 0.298 97 V C -0.080 176.069 176.094 0.092 0.000 1.048 97 V CA -0.433 61.941 62.300 0.124 0.000 0.964 97 V CB 1.704 33.581 31.823 0.090 0.000 1.004 97 V HN 0.945 nan 8.190 nan 0.000 0.466 98 R N 3.604 124.170 120.500 0.110 0.000 2.651 98 R HA 0.611 4.951 4.340 -0.000 0.000 0.278 98 R C -0.349 175.830 176.300 -0.203 0.000 1.010 98 R CA -0.497 55.538 56.100 -0.109 0.000 0.896 98 R CB 2.217 32.379 30.300 -0.230 0.000 1.211 98 R HN 0.898 nan 8.270 nan 0.000 0.456 99 G N 1.342 109.916 108.800 -0.376 0.000 2.410 99 G HA2 0.672 4.632 3.960 -0.000 0.000 0.330 99 G HA3 0.672 4.632 3.960 -0.000 0.000 0.330 99 G C -1.129 173.399 174.900 -0.620 0.000 1.142 99 G CA -0.305 44.627 45.100 -0.279 0.000 0.902 99 G HN 0.325 nan 8.290 nan 0.000 0.491 100 F N 0.492 120.445 119.950 0.005 0.000 2.579 100 F HA 0.351 4.878 4.527 -0.000 0.000 0.325 100 F C -0.450 175.345 175.800 -0.009 0.000 1.162 100 F CA -0.786 57.256 58.000 0.069 0.000 0.946 100 F CB 2.442 41.574 39.000 0.220 0.000 1.211 100 F HN 0.337 nan 8.300 nan 0.000 0.447 101 L N 4.016 125.299 121.223 0.100 0.000 2.337 101 L HA 0.914 5.254 4.340 -0.000 0.000 0.269 101 L C -0.122 176.768 176.870 0.034 0.000 1.018 101 L CA -0.015 54.802 54.840 -0.038 0.000 0.876 101 L CB 0.591 42.619 42.059 -0.051 0.000 1.236 101 L HN 0.765 nan 8.230 nan 0.000 0.436 102 G N 3.386 112.202 108.800 0.027 0.000 2.617 102 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 102 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 102 G C -0.102 175.017 174.900 0.364 0.000 1.214 102 G CA -0.040 45.157 45.100 0.163 0.000 0.796 102 G HN 0.761 nan 8.290 nan 0.000 0.654 103 Q N 0.152 120.108 119.800 0.260 0.000 2.325 103 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 103 Q C 2.697 178.768 176.000 0.117 0.000 0.988 103 Q CA 3.040 58.947 55.803 0.174 0.000 0.887 103 Q CB -0.033 28.767 28.738 0.104 0.000 0.915 103 Q HN 0.757 nan 8.270 nan 0.000 0.440 104 Q N -0.603 119.273 119.800 0.128 0.000 2.230 104 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 104 Q C 0.993 177.063 176.000 0.118 0.000 0.963 104 Q CA 1.434 57.295 55.803 0.097 0.000 0.866 104 Q CB -0.101 28.686 28.738 0.083 0.000 0.931 104 Q HN 0.615 nan 8.270 nan 0.000 0.452 105 Q N -0.000 119.916 119.800 0.194 0.000 2.247 105 Q HA 0.164 4.504 4.340 -0.000 0.000 0.211 105 Q C 1.691 177.785 176.000 0.155 0.000 0.861 105 Q CA -0.262 55.691 55.803 0.249 0.000 0.949 105 Q CB 0.345 29.314 28.738 0.385 0.000 1.115 105 Q HN 0.150 nan 8.270 nan 0.000 0.507 106 L N 1.911 123.141 121.223 0.012 0.000 2.013 106 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 106 L C 2.220 178.919 176.870 -0.285 0.000 1.073 106 L CA 2.234 56.850 54.840 -0.374 0.000 0.753 106 L CB -0.456 41.328 42.059 -0.459 0.000 0.890 106 L HN 0.257 nan 8.230 nan 0.000 0.432 107 E N -0.597 119.518 120.200 -0.141 0.000 2.130 107 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 107 E C 1.991 178.521 176.600 -0.116 0.000 0.998 107 E CA 1.377 57.714 56.400 -0.104 0.000 0.806 107 E CB -0.233 29.443 29.700 -0.040 0.000 0.738 107 E HN 0.641 nan 8.360 nan 0.000 0.459 108 A N 0.726 123.490 122.820 -0.092 0.000 2.015 108 A HA 0.040 4.359 4.320 -0.000 0.000 0.219 108 A C 2.305 179.596 177.584 -0.488 0.000 1.163 108 A CA 1.436 53.435 52.037 -0.062 0.000 0.646 108 A CB -0.487 18.654 19.000 0.235 0.000 0.806 108 A HN 0.425 nan 8.150 nan 0.000 0.448 109 A N -0.306 121.939 122.820 -0.958 0.000 1.897 109 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 109 A C 2.073 179.449 177.584 -0.346 0.000 1.181 109 A CA 1.246 52.494 52.037 -1.316 0.000 0.620 109 A CB -0.422 17.944 19.000 -1.058 0.000 0.821 109 A HN 0.442 nan 8.150 nan 0.000 0.443 110 L N -0.193 120.870 121.223 -0.266 0.000 2.209 110 L HA -0.006 4.333 4.340 -0.000 0.000 0.207 110 L C 0.611 177.432 176.870 -0.081 0.000 1.094 110 L CA 0.268 55.024 54.840 -0.139 0.000 0.790 110 L CB -0.880 41.097 42.059 -0.138 0.000 0.932 110 L HN 0.147 nan 8.230 nan 0.000 0.447 111 T N 1.135 115.650 114.554 -0.065 0.000 2.849 111 T HA 0.165 4.515 4.350 -0.000 0.000 0.289 111 T C 1.201 175.896 174.700 -0.008 0.000 1.010 111 T CA 0.912 62.997 62.100 -0.024 0.000 1.161 111 T CB 0.461 69.331 68.868 0.003 0.000 0.989 111 T HN 0.615 nan 8.240 nan 0.000 0.523 112 G N 3.092 111.880 108.800 -0.021 0.000 2.155 112 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 112 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 112 G C 0.244 175.114 174.900 -0.049 0.000 0.983 112 G CA -0.227 44.859 45.100 -0.024 0.000 0.676 112 G HN 0.574 nan 8.290 nan 0.000 0.528 113 M N 0.660 120.222 119.600 -0.063 0.000 2.233 113 M HA 0.297 4.777 4.480 -0.000 0.000 0.350 113 M C 0.982 177.261 176.300 -0.035 0.000 1.176 113 M CA -0.174 55.083 55.300 -0.072 0.000 1.150 113 M CB 0.769 33.322 32.600 -0.078 0.000 1.530 113 M HN 0.054 nan 8.290 nan 0.000 0.459 114 D N 1.260 121.656 120.400 -0.006 0.000 2.277 114 D HA 0.142 4.782 4.640 -0.000 0.000 0.209 114 D C -0.000 176.282 176.300 -0.029 0.000 0.970 114 D CA 0.682 54.693 54.000 0.017 0.000 0.874 114 D CB 0.655 41.536 40.800 0.135 0.000 0.982 114 D HN 0.340 nan 8.370 nan 0.000 0.504 115 L N 0.634 121.842 121.223 -0.024 0.000 2.431 115 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 115 L C -1.747 175.116 176.870 -0.011 0.000 0.978 115 L CA -0.542 54.277 54.840 -0.035 0.000 0.822 115 L CB 2.420 44.444 42.059 -0.058 0.000 1.310 115 L HN -0.226 nan 8.230 nan 0.000 0.409 116 I N 5.972 126.545 120.570 0.005 0.000 2.447 116 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 116 I C -0.752 175.395 176.117 0.050 0.000 1.023 116 I CA -0.463 60.853 61.300 0.026 0.000 1.083 116 I CB 1.810 39.826 38.000 0.026 0.000 1.245 116 I HN 0.498 nan 8.210 nan 0.000 0.434 117 I N 6.690 127.294 120.570 0.057 0.000 2.336 117 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 117 I C -0.428 175.731 176.117 0.069 0.000 0.991 117 I CA -0.825 60.516 61.300 0.068 0.000 1.227 117 I CB 1.862 39.902 38.000 0.067 0.000 1.366 117 I HN 0.198 nan 8.210 nan 0.000 0.466 118 V N 8.217 128.168 119.914 0.062 0.000 2.289 118 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 118 V C -2.128 173.989 176.094 0.038 0.000 1.026 118 V CA -0.973 61.359 62.300 0.054 0.000 0.807 118 V CB 0.963 32.813 31.823 0.044 0.000 1.044 118 V HN 0.640 nan 8.190 nan 0.000 0.443 119 P HA 0.232 nan 4.420 nan 0.000 0.262 119 P C 0.701 178.018 177.300 0.029 0.000 1.304 119 P CA 0.011 63.130 63.100 0.032 0.000 0.859 119 P CB 0.444 32.167 31.700 0.040 0.000 1.310 120 A N 0.615 123.457 122.820 0.037 0.000 2.565 120 A HA 0.442 4.762 4.320 -0.000 0.000 0.237 120 A C 1.022 178.610 177.584 0.007 0.000 1.053 120 A CA 1.318 53.376 52.037 0.035 0.000 0.755 120 A CB -0.823 18.209 19.000 0.054 0.000 0.980 120 A HN 0.374 nan 8.150 nan 0.000 0.506 121 G N -0.746 108.056 108.800 0.003 0.000 2.362 121 G HA2 0.569 4.529 3.960 -0.000 0.000 0.288 121 G HA3 0.569 4.529 3.960 -0.000 0.000 0.288 121 G C -0.877 174.017 174.900 -0.008 0.000 1.305 121 G CA 0.254 45.346 45.100 -0.014 0.000 0.910 121 G HN 2.388 nan 8.290 nan 0.000 0.518 122 V N -2.911 116.995 119.914 -0.013 0.000 2.852 122 V HA 0.763 4.883 4.120 -0.000 0.000 0.300 122 V C -2.481 173.609 176.094 -0.007 0.000 1.205 122 V CA -1.403 60.892 62.300 -0.008 0.000 0.940 122 V CB 1.057 32.876 31.823 -0.008 0.000 1.047 122 V HN 0.838 nan 8.190 nan 0.000 0.429 123 P HA 0.445 nan 4.420 nan 0.000 0.288 123 P C -0.697 176.602 177.300 -0.003 0.000 1.291 123 P CA -0.547 62.552 63.100 -0.003 0.000 0.766 123 P CB 0.328 32.027 31.700 -0.001 0.000 1.242 124 R N -0.735 119.764 120.500 -0.002 0.000 2.664 124 R HA 0.512 4.852 4.340 -0.000 0.000 0.286 124 R C -0.206 176.093 176.300 -0.001 0.000 0.967 124 R CA -0.967 55.132 56.100 -0.001 0.000 0.933 124 R CB 1.361 31.660 30.300 -0.000 0.000 1.146 124 R HN 0.211 nan 8.270 nan 0.000 0.468 125 K N 1.254 121.654 120.400 -0.000 0.000 2.244 125 K HA 0.084 4.404 4.320 -0.000 0.000 0.242 125 K C -1.826 174.774 176.600 -0.001 0.000 1.082 125 K CA -1.234 55.053 56.287 -0.000 0.000 0.841 125 K CB -0.013 32.487 32.500 0.000 0.000 1.129 125 K HN 0.410 nan 8.250 nan 0.000 0.516 126 P HA -0.036 nan 4.420 nan 0.000 0.248 126 P C -0.139 177.160 177.300 -0.002 0.000 1.553 126 P CA 0.436 63.536 63.100 -0.001 0.000 0.901 126 P CB -0.386 31.313 31.700 -0.001 0.000 1.816 127 G N -0.216 108.583 108.800 -0.002 0.000 2.662 127 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.207 127 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.207 127 G C 0.894 175.792 174.900 -0.003 0.000 1.154 127 G CA 0.558 45.657 45.100 -0.002 0.000 0.837 127 G HN 0.265 nan 8.290 nan 0.000 0.580 128 M N 0.738 120.335 119.600 -0.004 0.000 2.835 128 M HA -0.224 4.256 4.480 -0.000 0.000 0.161 128 M C 1.031 177.326 176.300 -0.008 0.000 0.676 128 M CA 2.113 57.409 55.300 -0.007 0.000 0.607 128 M CB -1.827 30.769 32.600 -0.007 0.000 2.212 128 M HN 0.517 nan 8.290 nan 0.000 0.291 129 T N -3.142 111.408 114.554 -0.007 0.000 3.415 129 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 129 T C 0.047 174.744 174.700 -0.005 0.000 1.007 129 T CA -0.136 61.959 62.100 -0.008 0.000 0.958 129 T CB 0.172 69.036 68.868 -0.007 0.000 1.171 129 T HN 0.416 nan 8.240 nan 0.000 0.500 130 R N 0.986 121.484 120.500 -0.004 0.000 2.639 130 R HA 0.390 4.730 4.340 -0.000 0.000 0.273 130 R C -0.289 176.013 176.300 0.003 0.000 1.732 130 R CA -0.290 55.811 56.100 0.001 0.000 1.586 130 R CB 0.046 30.349 30.300 0.005 0.000 1.263 130 R HN 0.177 nan 8.270 nan 0.000 0.615 131 D N 0.182 120.581 120.400 -0.002 0.000 2.340 131 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 131 D C -0.007 176.305 176.300 0.020 0.000 1.039 131 D CA 0.474 54.473 54.000 -0.001 0.000 0.866 131 D CB 0.491 41.278 40.800 -0.021 0.000 0.913 131 D HN 0.407 nan 8.370 nan 0.000 0.523 132 D N 0.213 120.630 120.400 0.028 0.000 2.400 132 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 132 D C 1.581 177.937 176.300 0.092 0.000 1.184 132 D CA 0.056 54.095 54.000 0.065 0.000 0.853 132 D CB 0.279 41.109 40.800 0.049 0.000 0.944 132 D HN 0.356 nan 8.370 nan 0.000 0.501 133 L N -2.263 119.001 121.223 0.069 0.000 2.362 133 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 133 L C 1.946 178.840 176.870 0.039 0.000 1.134 133 L CA 0.740 55.603 54.840 0.038 0.000 0.807 133 L CB -1.344 40.725 42.059 0.017 0.000 0.927 133 L HN -0.117 nan 8.230 nan 0.000 0.447 134 F N 1.651 121.548 119.950 -0.088 0.000 2.082 134 F HA -0.355 4.172 4.527 -0.000 0.000 0.298 134 F C 2.317 178.003 175.800 -0.190 0.000 1.091 134 F CA 2.105 60.017 58.000 -0.145 0.000 1.230 134 F CB -0.301 38.619 39.000 -0.132 0.000 0.983 134 F HN 0.115 nan 8.300 nan 0.000 0.485 135 K N 0.425 120.810 120.400 -0.026 0.000 2.015 135 K HA -0.256 4.064 4.320 -0.000 0.000 0.220 135 K C 2.045 178.534 176.600 -0.185 0.000 1.055 135 K CA 2.601 58.839 56.287 -0.081 0.000 0.951 135 K CB -0.773 31.766 32.500 0.065 0.000 0.725 135 K HN 0.370 nan 8.250 nan 0.000 0.449 136 I N 1.709 122.218 120.570 -0.103 0.000 2.052 136 I HA -0.350 3.820 4.170 -0.000 0.000 0.235 136 I C 2.097 178.117 176.117 -0.161 0.000 1.046 136 I CA 1.390 62.636 61.300 -0.091 0.000 1.308 136 I CB -0.655 37.316 38.000 -0.048 0.000 1.031 136 I HN 0.240 nan 8.210 nan 0.000 0.395 137 N N 1.158 119.745 118.700 -0.189 0.000 2.137 137 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 137 N C 1.838 177.135 175.510 -0.355 0.000 1.017 137 N CA 1.727 54.649 53.050 -0.213 0.000 0.859 137 N CB -0.498 37.889 38.487 -0.167 0.000 1.002 137 N HN 0.442 nan 8.380 nan 0.000 0.428 138 A N 0.675 123.095 122.820 -0.667 0.000 1.933 138 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 138 A C 2.417 179.656 177.584 -0.575 0.000 1.175 138 A CA 1.887 53.314 52.037 -1.017 0.000 0.628 138 A CB -1.084 16.577 19.000 -2.231 0.000 0.814 138 A HN 0.370 nan 8.150 nan 0.000 0.444 139 G N -0.025 108.595 108.800 -0.299 0.000 2.404 139 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 139 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 139 G C 1.533 176.419 174.900 -0.023 0.000 1.174 139 G CA 1.011 46.123 45.100 0.020 0.000 0.780 139 G HN 0.456 nan 8.290 nan 0.000 0.537 140 I N 0.518 121.047 120.570 -0.069 0.000 2.163 140 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 140 I C 2.802 178.891 176.117 -0.048 0.000 1.085 140 I CA 0.715 61.992 61.300 -0.038 0.000 1.347 140 I CB -0.294 37.683 38.000 -0.039 0.000 1.044 140 I HN 0.028 nan 8.210 nan 0.000 0.408 141 V N 0.881 120.733 119.914 -0.103 0.000 2.343 141 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 141 V C 2.515 178.556 176.094 -0.089 0.000 1.051 141 V CA 1.967 64.203 62.300 -0.107 0.000 1.036 141 V CB -0.762 30.958 31.823 -0.171 0.000 0.654 141 V HN 0.423 nan 8.190 nan 0.000 0.451 142 K N 0.407 120.770 120.400 -0.062 0.000 1.987 142 K HA -0.277 4.043 4.320 -0.000 0.000 0.216 142 K C 2.402 178.994 176.600 -0.012 0.000 1.051 142 K CA 2.535 58.816 56.287 -0.010 0.000 0.942 142 K CB -0.564 32.002 32.500 0.110 0.000 0.722 142 K HN 0.681 nan 8.250 nan 0.000 0.444 143 T N 0.304 114.860 114.554 0.003 0.000 2.607 143 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 143 T C 2.129 176.825 174.700 -0.007 0.000 1.049 143 T CA 1.888 63.990 62.100 0.003 0.000 1.162 143 T CB -0.788 68.088 68.868 0.013 0.000 0.863 143 T HN 0.274 nan 8.240 nan 0.000 0.424 144 L N 0.521 121.736 121.223 -0.013 0.000 2.043 144 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 144 L C 3.276 180.157 176.870 0.018 0.000 1.075 144 L CA 1.562 56.389 54.840 -0.022 0.000 0.752 144 L CB -1.026 41.027 42.059 -0.010 0.000 0.891 144 L HN 0.453 nan 8.230 nan 0.000 0.432 145 C N -0.269 119.042 119.300 0.019 0.000 2.432 145 C HA -0.100 4.360 4.460 -0.000 0.000 0.280 145 C C 2.596 177.720 174.990 0.223 0.000 1.353 145 C CA 0.515 59.594 59.018 0.101 0.000 1.766 145 C CB -0.845 26.749 27.740 -0.242 0.000 1.924 145 C HN 0.511 nan 8.230 nan 0.000 0.509 146 E N 0.422 120.677 120.200 0.092 0.000 2.112 146 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 146 E C 2.441 179.082 176.600 0.068 0.000 0.979 146 E CA 1.166 57.621 56.400 0.090 0.000 0.814 146 E CB -0.351 29.371 29.700 0.038 0.000 0.762 146 E HN 0.707 nan 8.360 nan 0.000 0.460 147 G N 1.536 110.352 108.800 0.026 0.000 2.422 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 147 G C 1.613 176.510 174.900 -0.006 0.000 1.146 147 G CA 0.413 45.500 45.100 -0.020 0.000 0.769 147 G HN 0.089 nan 8.290 nan 0.000 0.547 148 I N 1.319 121.919 120.570 0.049 0.000 2.142 148 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 148 I C 3.292 179.402 176.117 -0.010 0.000 1.078 148 I CA 1.068 62.394 61.300 0.043 0.000 1.343 148 I CB -0.296 37.796 38.000 0.153 0.000 1.046 148 I HN 0.244 nan 8.210 nan 0.000 0.405 149 A N 0.461 123.315 122.820 0.056 0.000 2.019 149 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 149 A C 2.377 179.948 177.584 -0.021 0.000 1.164 149 A CA 1.810 53.826 52.037 -0.035 0.000 0.644 149 A CB -0.480 18.594 19.000 0.123 0.000 0.805 149 A HN 0.401 nan 8.150 nan 0.000 0.449 150 K N -1.240 119.162 120.400 0.003 0.000 2.186 150 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 150 K C 1.277 177.862 176.600 -0.025 0.000 1.052 150 K CA 1.468 57.750 56.287 -0.008 0.000 0.965 150 K CB -0.118 32.381 32.500 -0.001 0.000 0.746 150 K HN 0.527 nan 8.250 nan 0.000 0.457 151 C N -0.392 118.885 119.300 -0.037 0.000 3.097 151 C HA 0.266 4.726 4.460 -0.000 0.000 0.335 151 C C 0.878 175.837 174.990 -0.052 0.000 1.283 151 C CA -0.627 58.364 59.018 -0.045 0.000 1.778 151 C CB -0.222 27.483 27.740 -0.058 0.000 2.365 151 C HN 0.685 nan 8.230 nan 0.000 0.627 152 C N -1.860 117.401 119.300 -0.066 0.000 3.235 152 C HA 0.270 4.730 4.460 -0.000 0.000 0.198 152 C C -1.167 173.753 174.990 -0.117 0.000 1.527 152 C CA -1.081 57.891 59.018 -0.076 0.000 1.167 152 C CB -1.208 26.491 27.740 -0.068 0.000 1.938 152 C HN 0.315 nan 8.230 nan 0.000 0.593 153 P HA -0.149 nan 4.420 nan 0.000 0.223 153 P C 1.111 178.293 177.300 -0.197 0.000 1.144 153 P CA 1.401 64.378 63.100 -0.205 0.000 0.783 153 P CB 0.128 31.742 31.700 -0.143 0.000 0.771 154 R N -0.739 119.681 120.500 -0.132 0.000 2.334 154 R HA 0.336 4.675 4.340 -0.000 0.000 0.216 154 R C 0.890 177.130 176.300 -0.101 0.000 0.905 154 R CA -0.172 55.861 56.100 -0.111 0.000 1.064 154 R CB 0.320 30.574 30.300 -0.076 0.000 1.046 154 R HN 0.110 nan 8.270 nan 0.000 0.508 155 A N 1.715 124.472 122.820 -0.106 0.000 2.425 155 A HA 0.275 4.595 4.320 -0.000 0.000 0.249 155 A C 0.350 177.887 177.584 -0.077 0.000 1.084 155 A CA -0.323 51.666 52.037 -0.080 0.000 0.781 155 A CB 0.335 19.295 19.000 -0.066 0.000 1.019 155 A HN 0.026 nan 8.150 nan 0.000 0.490 156 I N 2.262 122.793 120.570 -0.065 0.000 2.529 156 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 156 I C 0.118 176.235 176.117 0.001 0.000 1.082 156 I CA 0.147 61.419 61.300 -0.047 0.000 1.406 156 I CB 0.822 38.771 38.000 -0.085 0.000 1.405 156 I HN 0.272 nan 8.210 nan 0.000 0.548 157 V N 6.517 126.466 119.914 0.059 0.000 2.459 157 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 157 V C -0.164 176.012 176.094 0.137 0.000 1.029 157 V CA -0.805 61.561 62.300 0.111 0.000 0.874 157 V CB 1.807 33.750 31.823 0.200 0.000 0.985 157 V HN 0.624 nan 8.190 nan 0.000 0.438 158 N N 3.663 122.440 118.700 0.128 0.000 2.626 158 N HA 0.478 5.218 4.740 -0.000 0.000 0.242 158 N C -1.040 174.529 175.510 0.099 0.000 1.005 158 N CA -0.335 52.815 53.050 0.167 0.000 0.905 158 N CB 1.333 39.937 38.487 0.196 0.000 1.128 158 N HN 0.546 nan 8.380 nan 0.000 0.512 159 L N 3.002 124.268 121.223 0.071 0.000 2.275 159 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 159 L C 0.421 177.271 176.870 -0.034 0.000 1.046 159 L CA 0.268 55.122 54.840 0.023 0.000 0.805 159 L CB 0.712 42.781 42.059 0.017 0.000 1.193 159 L HN 0.572 nan 8.230 nan 0.000 0.426 160 I N 1.077 121.626 120.570 -0.035 0.000 4.032 160 I HA 0.111 4.281 4.170 -0.000 0.000 0.313 160 I C 0.708 176.798 176.117 -0.046 0.000 1.272 160 I CA -0.001 61.260 61.300 -0.065 0.000 1.307 160 I CB 0.252 38.234 38.000 -0.029 0.000 1.155 160 I HN 0.550 nan 8.210 nan 0.000 0.431 161 S N 3.640 119.320 115.700 -0.033 0.000 3.225 161 S HA -0.117 4.353 4.470 -0.000 0.000 0.378 161 S C 0.387 174.963 174.600 -0.040 0.000 1.190 161 S CA 0.293 58.471 58.200 -0.036 0.000 1.104 161 S CB -0.689 62.479 63.200 -0.053 0.000 0.795 161 S HN 0.321 nan 8.310 nan 0.000 0.517 162 N N 4.438 123.127 118.700 -0.017 0.000 2.513 162 N HA 0.134 4.874 4.740 -0.000 0.000 0.268 162 N C -2.521 172.984 175.510 -0.009 0.000 1.180 162 N CA -1.484 51.566 53.050 0.001 0.000 0.948 162 N CB 0.648 39.143 38.487 0.014 0.000 1.083 162 N HN 0.235 nan 8.380 nan 0.000 0.455 163 P HA 0.103 nan 4.420 nan 0.000 0.297 163 P C 0.884 178.173 177.300 -0.017 0.000 1.342 163 P CA -0.394 62.716 63.100 0.016 0.000 0.801 163 P CB 1.329 33.048 31.700 0.031 0.000 0.920 164 V N 3.512 123.399 119.914 -0.046 0.000 2.469 164 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 164 V C 2.082 178.076 176.094 -0.167 0.000 1.064 164 V CA 1.943 64.174 62.300 -0.115 0.000 1.066 164 V CB -1.332 30.352 31.823 -0.231 0.000 0.667 164 V HN 0.502 nan 8.190 nan 0.000 0.461 165 N N -0.160 118.378 118.700 -0.268 0.000 2.348 165 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 165 N C 1.919 177.436 175.510 0.012 0.000 1.019 165 N CA 1.683 54.564 53.050 -0.282 0.000 0.880 165 N CB -0.115 38.230 38.487 -0.237 0.000 0.965 165 N HN 0.458 nan 8.380 nan 0.000 0.437 166 S N -1.663 114.047 115.700 0.017 0.000 2.641 166 S HA 0.007 4.477 4.470 -0.000 0.000 0.239 166 S C 1.942 176.549 174.600 0.012 0.000 1.081 166 S CA 0.612 58.857 58.200 0.074 0.000 0.904 166 S CB -0.146 63.192 63.200 0.230 0.000 0.803 166 S HN 0.563 nan 8.310 nan 0.000 0.510 167 T N 1.021 115.560 114.554 -0.026 0.000 2.788 167 T HA -0.045 4.304 4.350 -0.000 0.000 0.268 167 T C 1.773 176.390 174.700 -0.138 0.000 1.044 167 T CA 1.262 63.295 62.100 -0.111 0.000 1.139 167 T CB -0.816 67.984 68.868 -0.113 0.000 0.867 167 T HN 0.103 nan 8.240 nan 0.000 0.454 168 V N 3.041 122.899 119.914 -0.094 0.000 2.261 168 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 168 V C -0.096 175.744 176.094 -0.423 0.000 1.047 168 V CA 1.998 64.207 62.300 -0.152 0.000 1.015 168 V CB -1.338 30.505 31.823 0.034 0.000 0.642 168 V HN 0.395 nan 8.190 nan 0.000 0.446 169 P HA -0.132 nan 4.420 nan 0.000 0.218 169 P C 1.793 178.886 177.300 -0.345 0.000 1.148 169 P CA 1.510 64.177 63.100 -0.722 0.000 0.822 169 P CB -0.026 31.409 31.700 -0.441 0.000 0.784 170 I N -0.679 119.757 120.570 -0.223 0.000 2.179 170 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 170 I C 2.304 178.265 176.117 -0.260 0.000 1.088 170 I CA 1.603 62.811 61.300 -0.154 0.000 1.357 170 I CB -0.852 37.062 38.000 -0.143 0.000 1.051 170 I HN -0.063 nan 8.210 nan 0.000 0.409 171 A N 0.833 123.443 122.820 -0.351 0.000 1.883 171 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 171 A C 2.558 179.726 177.584 -0.693 0.000 1.186 171 A CA 2.096 53.771 52.037 -0.603 0.000 0.624 171 A CB -1.012 17.684 19.000 -0.506 0.000 0.822 171 A HN 0.456 nan 8.150 nan 0.000 0.444 172 A N -0.727 121.854 122.820 -0.399 0.000 1.948 172 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 172 A C 1.978 179.264 177.584 -0.497 0.000 1.177 172 A CA 1.968 53.768 52.037 -0.396 0.000 0.636 172 A CB -0.423 18.479 19.000 -0.162 0.000 0.815 172 A HN 0.496 nan 8.150 nan 0.000 0.449 173 E N -0.339 119.671 120.200 -0.317 0.000 2.046 173 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 173 E C 2.257 178.766 176.600 -0.151 0.000 0.982 173 E CA 1.233 57.514 56.400 -0.198 0.000 0.800 173 E CB -0.733 28.900 29.700 -0.111 0.000 0.756 173 E HN 0.357 nan 8.360 nan 0.000 0.449 174 V N 1.378 121.171 119.914 -0.201 0.000 2.392 174 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 174 V C 2.139 178.253 176.094 0.034 0.000 1.059 174 V CA 1.492 63.715 62.300 -0.128 0.000 1.051 174 V CB -0.577 31.115 31.823 -0.219 0.000 0.658 174 V HN 0.109 nan 8.190 nan 0.000 0.455 175 F N 0.474 120.404 119.950 -0.034 0.000 2.259 175 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 175 F C 2.245 178.072 175.800 0.044 0.000 1.088 175 F CA 0.755 58.777 58.000 0.035 0.000 1.358 175 F CB -0.812 38.275 39.000 0.145 0.000 1.040 175 F HN 0.139 nan 8.300 nan 0.000 0.505 176 K N 0.272 120.741 120.400 0.114 0.000 2.097 176 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 176 K C 2.111 178.759 176.600 0.079 0.000 1.050 176 K CA 1.037 57.373 56.287 0.082 0.000 0.938 176 K CB -0.143 32.328 32.500 -0.048 0.000 0.718 176 K HN 0.105 nan 8.250 nan 0.000 0.442 177 K N 0.573 121.004 120.400 0.052 0.000 2.148 177 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 177 K C 1.637 178.272 176.600 0.059 0.000 1.050 177 K CA 1.173 57.485 56.287 0.040 0.000 0.942 177 K CB 0.064 32.574 32.500 0.016 0.000 0.724 177 K HN 0.107 nan 8.250 nan 0.000 0.446 178 A N -0.098 122.779 122.820 0.096 0.000 2.275 178 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 178 A C 1.102 178.734 177.584 0.079 0.000 1.201 178 A CA 0.624 52.713 52.037 0.088 0.000 0.843 178 A CB -0.056 19.014 19.000 0.117 0.000 0.873 178 A HN 0.449 nan 8.150 nan 0.000 0.492 179 G N -0.262 108.596 108.800 0.098 0.000 2.221 179 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 179 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 179 G C 0.645 175.589 174.900 0.073 0.000 1.041 179 G CA 1.328 46.479 45.100 0.085 0.000 0.807 179 G HN 1.321 nan 8.290 nan 0.000 0.502 180 T N -3.850 110.759 114.554 0.092 0.000 3.040 180 T HA 0.370 4.720 4.350 -0.000 0.000 0.266 180 T C 0.731 175.442 174.700 0.018 0.000 1.005 180 T CA 0.058 62.161 62.100 0.005 0.000 0.906 180 T CB 0.441 69.258 68.868 -0.085 0.000 1.082 180 T HN 0.721 nan 8.240 nan 0.000 0.531 181 Y N 3.208 123.520 120.300 0.020 0.000 2.610 181 Y HA 0.392 4.942 4.550 -0.000 0.000 0.332 181 Y C -0.413 175.502 175.900 0.024 0.000 1.201 181 Y CA -0.465 57.683 58.100 0.080 0.000 1.465 181 Y CB 0.412 38.978 38.460 0.176 0.000 1.283 181 Y HN 0.216 nan 8.280 nan 0.000 0.563 182 D N 8.044 128.130 120.400 -0.523 0.000 2.452 182 D HA 0.204 4.844 4.640 -0.000 0.000 0.226 182 D C -2.297 173.651 176.300 -0.585 0.000 1.366 182 D CA -1.738 51.935 54.000 -0.545 0.000 0.986 182 D CB 1.661 42.310 40.800 -0.252 0.000 1.420 182 D HN 0.328 nan 8.370 nan 0.000 0.583 183 P HA -0.128 nan 4.420 nan 0.000 0.226 183 P C 0.636 177.859 177.300 -0.130 0.000 1.146 183 P CA 0.728 63.635 63.100 -0.320 0.000 0.773 183 P CB 0.483 32.022 31.700 -0.269 0.000 0.772 184 K N -0.400 119.909 120.400 -0.150 0.000 2.356 184 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 184 K C 1.779 178.345 176.600 -0.058 0.000 1.037 184 K CA 0.311 56.542 56.287 -0.094 0.000 1.014 184 K CB 0.197 32.632 32.500 -0.108 0.000 0.815 184 K HN 0.093 nan 8.250 nan 0.000 0.507 185 R N 0.688 121.155 120.500 -0.054 0.000 2.507 185 R HA 0.179 4.519 4.340 -0.000 0.000 0.298 185 R C -0.736 175.604 176.300 0.067 0.000 0.999 185 R CA -0.178 55.908 56.100 -0.024 0.000 1.082 185 R CB 0.372 30.627 30.300 -0.076 0.000 1.246 185 R HN -0.065 nan 8.270 nan 0.000 0.553 186 L N 0.966 122.268 121.223 0.133 0.000 2.409 186 L HA 0.512 4.852 4.340 -0.000 0.000 0.272 186 L C -1.855 175.134 176.870 0.198 0.000 0.980 186 L CA -0.931 54.045 54.840 0.227 0.000 0.826 186 L CB 1.704 43.988 42.059 0.375 0.000 1.268 186 L HN -0.110 nan 8.230 nan 0.000 0.407 187 L N 4.799 126.140 121.223 0.196 0.000 2.476 187 L HA 0.728 5.067 4.340 -0.000 0.000 0.269 187 L C 0.353 177.302 176.870 0.132 0.000 0.965 187 L CA -0.291 54.667 54.840 0.198 0.000 0.845 187 L CB 2.028 44.281 42.059 0.324 0.000 1.259 187 L HN 0.718 nan 8.230 nan 0.000 0.403 188 G N 2.094 110.961 108.800 0.111 0.000 2.355 188 G HA2 0.479 4.439 3.960 -0.000 0.000 0.276 188 G HA3 0.479 4.439 3.960 -0.000 0.000 0.276 188 G C -0.253 174.526 174.900 -0.202 0.000 1.198 188 G CA -0.425 44.690 45.100 0.024 0.000 0.876 188 G HN 0.349 nan 8.290 nan 0.000 0.478 189 V N 3.120 122.837 119.914 -0.329 0.000 2.403 189 V HA 0.145 4.265 4.120 -0.000 0.000 0.265 189 V C 1.436 177.153 176.094 -0.629 0.000 1.034 189 V CA 0.702 62.664 62.300 -0.564 0.000 1.036 189 V CB 0.401 31.999 31.823 -0.376 0.000 1.032 189 V HN 0.952 nan 8.190 nan 0.000 0.478 190 T N 1.139 115.356 114.554 -0.561 0.000 3.085 190 T HA 0.096 4.446 4.350 -0.000 0.000 0.264 190 T C 1.390 175.984 174.700 -0.175 0.000 1.019 190 T CA -0.083 61.790 62.100 -0.379 0.000 0.910 190 T CB 0.005 68.764 68.868 -0.183 0.000 1.059 190 T HN 0.380 nan 8.240 nan 0.000 0.542 191 M N 1.322 120.756 119.600 -0.276 0.000 2.108 191 M HA -0.013 4.467 4.480 -0.000 0.000 0.257 191 M C 1.778 178.050 176.300 -0.047 0.000 1.071 191 M CA 1.491 56.703 55.300 -0.147 0.000 1.093 191 M CB -0.744 31.770 32.600 -0.144 0.000 1.345 191 M HN 0.355 nan 8.290 nan 0.000 0.403 192 L N 0.229 121.446 121.223 -0.010 0.000 2.187 192 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 192 L C 1.599 178.466 176.870 -0.005 0.000 1.100 192 L CA 1.949 56.807 54.840 0.029 0.000 0.765 192 L CB -1.044 41.058 42.059 0.071 0.000 0.904 192 L HN 0.367 nan 8.230 nan 0.000 0.437 193 D N -1.264 119.146 120.400 0.016 0.000 2.149 193 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 193 D C 2.290 178.553 176.300 -0.061 0.000 0.972 193 D CA 1.334 55.315 54.000 -0.033 0.000 0.835 193 D CB 0.002 40.799 40.800 -0.005 0.000 0.966 193 D HN 0.279 nan 8.370 nan 0.000 0.476 194 V N 0.738 120.630 119.914 -0.037 0.000 2.453 194 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 194 V C 2.622 178.686 176.094 -0.051 0.000 1.048 194 V CA 0.756 63.038 62.300 -0.031 0.000 1.049 194 V CB -0.185 31.637 31.823 -0.001 0.000 0.672 194 V HN 0.027 nan 8.190 nan 0.000 0.457 195 V N -0.017 119.872 119.914 -0.041 0.000 2.237 195 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 195 V C 2.626 178.608 176.094 -0.187 0.000 1.046 195 V CA 2.253 64.536 62.300 -0.027 0.000 1.007 195 V CB -0.657 31.216 31.823 0.083 0.000 0.638 195 V HN 0.467 nan 8.190 nan 0.000 0.445 196 R N -0.082 120.234 120.500 -0.306 0.000 2.096 196 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 196 R C 2.432 178.234 176.300 -0.830 0.000 1.139 196 R CA 1.646 57.286 56.100 -0.766 0.000 0.952 196 R CB -0.779 29.149 30.300 -0.620 0.000 0.854 196 R HN 0.552 nan 8.270 nan 0.000 0.436 197 A N 1.797 124.395 122.820 -0.371 0.000 1.892 197 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 197 A C 1.797 179.298 177.584 -0.138 0.000 1.188 197 A CA 1.964 53.888 52.037 -0.188 0.000 0.631 197 A CB -0.652 18.297 19.000 -0.085 0.000 0.822 197 A HN 0.314 nan 8.150 nan 0.000 0.447 198 N N -0.418 118.213 118.700 -0.115 0.000 2.084 198 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 198 N C 1.815 177.303 175.510 -0.038 0.000 1.030 198 N CA 1.979 55.005 53.050 -0.039 0.000 0.849 198 N CB -1.003 37.478 38.487 -0.009 0.000 1.012 198 N HN 0.532 nan 8.380 nan 0.000 0.423 199 T N 1.737 116.211 114.554 -0.134 0.000 2.622 199 T HA -0.080 4.269 4.350 -0.000 0.000 0.266 199 T C 1.687 176.465 174.700 0.130 0.000 1.047 199 T CA 1.050 63.115 62.100 -0.058 0.000 1.159 199 T CB -0.376 68.392 68.868 -0.165 0.000 0.863 199 T HN 0.075 nan 8.240 nan 0.000 0.422 200 F N 1.087 121.037 119.950 0.000 0.000 2.095 200 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 200 F C 2.581 178.381 175.800 -0.001 0.000 1.104 200 F CA -0.231 57.761 58.000 -0.013 0.000 1.232 200 F CB -1.675 37.260 39.000 -0.109 0.000 0.987 200 F HN -0.013 nan 8.300 nan 0.000 0.475 201 V N 0.137 120.146 119.914 0.158 0.000 2.407 201 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 201 V C 2.634 178.841 176.094 0.188 0.000 1.055 201 V CA 1.636 64.002 62.300 0.110 0.000 1.049 201 V CB -1.320 30.550 31.823 0.079 0.000 0.662 201 V HN 0.350 nan 8.190 nan 0.000 0.455 202 A N -0.727 122.184 122.820 0.152 0.000 1.933 202 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 202 A C 2.269 179.938 177.584 0.142 0.000 1.175 202 A CA 1.922 54.040 52.037 0.135 0.000 0.628 202 A CB -0.471 18.586 19.000 0.096 0.000 0.814 202 A HN 0.612 nan 8.150 nan 0.000 0.444 203 E N -0.213 120.087 120.200 0.165 0.000 2.077 203 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 203 E C 1.850 178.541 176.600 0.151 0.000 0.989 203 E CA 1.433 57.925 56.400 0.153 0.000 0.800 203 E CB -0.087 29.725 29.700 0.185 0.000 0.746 203 E HN 0.358 nan 8.360 nan 0.000 0.452 204 V N 1.095 121.128 119.914 0.198 0.000 2.427 204 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 204 V C 2.200 178.410 176.094 0.193 0.000 1.051 204 V CA 1.270 63.696 62.300 0.210 0.000 1.048 204 V CB -0.268 31.722 31.823 0.278 0.000 0.666 204 V HN 0.328 nan 8.190 nan 0.000 0.456 205 L N 0.219 121.562 121.223 0.199 0.000 2.558 205 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 205 L C 1.628 178.551 176.870 0.088 0.000 1.128 205 L CA 0.736 55.661 54.840 0.141 0.000 0.868 205 L CB -0.502 41.645 42.059 0.146 0.000 1.006 205 L HN 0.534 nan 8.230 nan 0.000 0.454 206 G N 1.261 110.114 108.800 0.089 0.000 2.273 206 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 206 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 206 G C -0.147 174.786 174.900 0.055 0.000 1.047 206 G CA 0.150 45.288 45.100 0.063 0.000 0.869 206 G HN 0.252 nan 8.290 nan 0.000 0.502 207 L N -0.674 120.589 121.223 0.066 0.000 2.323 207 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 207 L C 0.154 177.057 176.870 0.055 0.000 1.012 207 L CA -1.281 53.592 54.840 0.056 0.000 0.820 207 L CB 1.487 43.582 42.059 0.060 0.000 1.334 207 L HN 0.120 nan 8.230 nan 0.000 0.427 208 D N 2.930 123.357 120.400 0.045 0.000 2.371 208 D HA 0.057 4.697 4.640 -0.000 0.000 0.256 208 D C -1.585 174.743 176.300 0.046 0.000 1.193 208 D CA -1.467 52.558 54.000 0.041 0.000 0.881 208 D CB 1.648 42.468 40.800 0.034 0.000 1.143 208 D HN 0.246 nan 8.370 nan 0.000 0.473 209 P HA -0.172 nan 4.420 nan 0.000 0.220 209 P C 1.043 178.371 177.300 0.048 0.000 1.144 209 P CA 0.930 64.058 63.100 0.046 0.000 0.800 209 P CB 0.273 31.993 31.700 0.033 0.000 0.772 210 R N -0.252 120.276 120.500 0.047 0.000 2.189 210 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 210 R C 1.046 177.374 176.300 0.047 0.000 1.092 210 R CA 1.029 57.160 56.100 0.052 0.000 0.989 210 R CB -0.367 29.963 30.300 0.050 0.000 0.876 210 R HN 0.228 nan 8.270 nan 0.000 0.457 211 D N -0.135 120.292 120.400 0.044 0.000 2.325 211 D HA 0.068 4.707 4.640 -0.000 0.000 0.225 211 D C -0.348 175.980 176.300 0.046 0.000 1.096 211 D CA 0.328 54.352 54.000 0.041 0.000 0.844 211 D CB 0.622 41.444 40.800 0.036 0.000 0.925 211 D HN -0.090 nan 8.370 nan 0.000 0.513 212 V N 0.763 120.708 119.914 0.053 0.000 2.555 212 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 212 V C -0.687 175.441 176.094 0.057 0.000 1.038 212 V CA -0.846 61.491 62.300 0.062 0.000 0.887 212 V CB 2.562 34.430 31.823 0.074 0.000 0.991 212 V HN -0.128 nan 8.190 nan 0.000 0.434 213 D N 2.892 123.329 120.400 0.061 0.000 2.757 213 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 213 D C -1.366 174.973 176.300 0.065 0.000 1.168 213 D CA -0.207 53.827 54.000 0.056 0.000 0.870 213 D CB 2.133 42.964 40.800 0.051 0.000 1.411 213 D HN 0.264 nan 8.370 nan 0.000 0.525 214 V N 5.887 125.833 119.914 0.054 0.000 2.380 214 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 214 V C -2.148 173.975 176.094 0.048 0.000 1.015 214 V CA -1.451 60.882 62.300 0.055 0.000 0.834 214 V CB 1.582 33.424 31.823 0.032 0.000 1.009 214 V HN 0.526 nan 8.190 nan 0.000 0.428 215 P HA 0.223 nan 4.420 nan 0.000 0.276 215 P C -0.717 176.620 177.300 0.061 0.000 1.243 215 P CA 0.026 63.167 63.100 0.068 0.000 0.768 215 P CB 1.564 33.313 31.700 0.082 0.000 0.856 216 V N 5.184 125.127 119.914 0.049 0.000 2.357 216 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 216 V C 0.902 177.018 176.094 0.036 0.000 1.018 216 V CA -0.604 61.715 62.300 0.031 0.000 0.841 216 V CB 1.547 33.372 31.823 0.003 0.000 0.991 216 V HN 0.489 nan 8.190 nan 0.000 0.437 217 V N 2.623 122.563 119.914 0.044 0.000 3.284 217 V HA 1.129 5.249 4.120 -0.000 0.000 0.309 217 V C 0.698 176.698 176.094 -0.156 0.000 1.190 217 V CA 0.357 62.680 62.300 0.039 0.000 1.038 217 V CB 1.147 33.109 31.823 0.231 0.000 1.198 217 V HN 1.466 nan 8.190 nan 0.000 0.465 218 G N 0.222 108.644 108.800 -0.629 0.000 2.742 218 G HA2 0.248 4.208 3.960 -0.000 0.000 0.255 218 G HA3 0.248 4.208 3.960 -0.000 0.000 0.255 218 G C 0.415 174.893 174.900 -0.703 0.000 1.322 218 G CA 0.035 44.487 45.100 -1.080 0.000 0.967 218 G HN 2.178 nan 8.290 nan 0.000 0.556 219 G N -2.226 106.337 108.800 -0.395 0.000 3.108 219 G HA2 0.567 4.527 3.960 -0.000 0.000 0.268 219 G HA3 0.567 4.527 3.960 -0.000 0.000 0.268 219 G C -0.383 174.335 174.900 -0.303 0.000 1.361 219 G CA 0.629 45.471 45.100 -0.430 0.000 1.047 219 G HN 1.249 nan 8.290 nan 0.000 0.540 220 H N -0.932 117.851 119.070 -0.478 0.000 2.475 220 H HA 0.679 5.234 4.556 -0.000 0.000 0.276 220 H C 0.083 175.272 175.328 -0.233 0.000 1.126 220 H CA 0.237 56.088 56.048 -0.328 0.000 1.023 220 H CB -0.062 29.480 29.762 -0.365 0.000 1.669 220 H HN 0.628 nan 8.280 nan 0.000 0.573 221 A N -0.557 122.117 122.820 -0.242 0.000 2.488 221 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 221 A C 1.015 178.506 177.584 -0.155 0.000 1.045 221 A CA -0.255 51.656 52.037 -0.210 0.000 0.703 221 A CB 0.567 19.469 19.000 -0.162 0.000 1.271 221 A HN 0.624 nan 8.150 nan 0.000 0.400 222 G N 0.606 109.324 108.800 -0.136 0.000 2.698 222 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.337 222 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.337 222 G C 1.356 176.204 174.900 -0.087 0.000 1.286 222 G CA 2.075 47.116 45.100 -0.098 0.000 1.000 222 G HN 2.283 nan 8.290 nan 0.000 0.547 223 V N -1.539 118.333 119.914 -0.070 0.000 3.510 223 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 223 V C 2.254 178.311 176.094 -0.061 0.000 1.201 223 V CA 2.717 64.981 62.300 -0.059 0.000 1.166 223 V CB -0.221 31.573 31.823 -0.048 0.000 0.825 223 V HN 0.901 nan 8.190 nan 0.000 0.484 224 T N 0.548 115.052 114.554 -0.083 0.000 3.014 224 T HA 0.258 4.608 4.350 -0.000 0.000 0.263 224 T C 0.797 175.424 174.700 -0.122 0.000 1.078 224 T CA 0.288 62.331 62.100 -0.095 0.000 1.135 224 T CB -0.532 68.260 68.868 -0.127 0.000 0.895 224 T HN 0.558 nan 8.240 nan 0.000 0.480 225 I N 2.944 123.443 120.570 -0.119 0.000 2.505 225 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 225 I C -0.589 175.490 176.117 -0.063 0.000 1.104 225 I CA -0.288 60.948 61.300 -0.107 0.000 1.387 225 I CB 0.670 38.603 38.000 -0.112 0.000 1.404 225 I HN 0.101 nan 8.210 nan 0.000 0.528 226 L N 10.976 132.172 121.223 -0.045 0.000 2.353 226 L HA 0.564 4.903 4.340 -0.000 0.000 0.270 226 L C -2.514 174.371 176.870 0.025 0.000 1.003 226 L CA -2.059 52.782 54.840 0.002 0.000 0.862 226 L CB 1.297 43.376 42.059 0.033 0.000 1.221 226 L HN 0.254 nan 8.230 nan 0.000 0.430 227 P HA 0.198 nan 4.420 nan 0.000 0.287 227 P C -0.628 176.709 177.300 0.061 0.000 1.294 227 P CA -0.251 62.866 63.100 0.029 0.000 0.776 227 P CB 1.042 32.741 31.700 -0.003 0.000 0.889 228 L N 5.014 126.281 121.223 0.073 0.000 2.423 228 L HA 0.178 4.518 4.340 -0.000 0.000 0.249 228 L C 1.892 178.825 176.870 0.103 0.000 1.276 228 L CA -0.373 54.525 54.840 0.097 0.000 1.199 228 L CB -0.442 41.677 42.059 0.100 0.000 1.407 228 L HN 0.307 nan 8.230 nan 0.000 0.410 229 L N 0.282 121.561 121.223 0.094 0.000 2.189 229 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 229 L C 2.635 179.649 176.870 0.241 0.000 1.097 229 L CA 1.522 56.440 54.840 0.130 0.000 0.764 229 L CB -0.512 41.539 42.059 -0.013 0.000 0.900 229 L HN 0.733 nan 8.230 nan 0.000 0.436 230 S N -1.139 114.665 115.700 0.172 0.000 2.515 230 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 230 S C 1.634 176.303 174.600 0.114 0.000 0.987 230 S CA 0.548 58.835 58.200 0.145 0.000 0.936 230 S CB -0.075 63.195 63.200 0.116 0.000 0.766 230 S HN 0.551 nan 8.310 nan 0.000 0.528 231 Q N 0.612 120.481 119.800 0.115 0.000 2.219 231 Q HA 0.367 4.707 4.340 -0.000 0.000 0.209 231 Q C 0.035 176.090 176.000 0.092 0.000 0.854 231 Q CA -0.259 55.597 55.803 0.088 0.000 0.960 231 Q CB 1.108 29.893 28.738 0.078 0.000 1.116 231 Q HN 0.486 nan 8.270 nan 0.000 0.500 232 V N 1.529 121.523 119.914 0.133 0.000 2.763 232 V HA 0.020 4.140 4.120 -0.000 0.000 0.306 232 V C -0.448 175.701 176.094 0.092 0.000 1.059 232 V CA 0.476 62.860 62.300 0.140 0.000 1.138 232 V CB 0.789 32.768 31.823 0.260 0.000 0.940 232 V HN 0.110 nan 8.190 nan 0.000 0.489 233 K N 7.836 128.283 120.400 0.079 0.000 2.292 233 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 233 K C -2.634 174.001 176.600 0.059 0.000 0.940 233 K CA -1.806 54.512 56.287 0.052 0.000 0.811 233 K CB 2.142 34.666 32.500 0.041 0.000 1.120 233 K HN 0.544 nan 8.250 nan 0.000 0.428 234 P HA 0.105 nan 4.420 nan 0.000 0.274 234 P C -2.618 174.682 177.300 -0.001 0.000 1.231 234 P CA -1.501 61.610 63.100 0.017 0.000 0.790 234 P CB -0.075 31.630 31.700 0.009 0.000 0.951 235 P HA 0.007 nan 4.420 nan 0.000 0.260 235 P C -0.544 176.701 177.300 -0.093 0.000 1.185 235 P CA 0.799 63.878 63.100 -0.035 0.000 0.763 235 P CB 0.148 31.832 31.700 -0.026 0.000 0.776 236 S N 1.509 117.107 115.700 -0.169 0.000 2.550 236 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 236 S C -0.698 173.614 174.600 -0.481 0.000 1.145 236 S CA -0.737 57.262 58.200 -0.334 0.000 0.852 236 S CB 1.608 64.535 63.200 -0.456 0.000 1.119 236 S HN 0.535 nan 8.310 nan 0.000 0.465 237 S N 1.281 116.722 115.700 -0.432 0.000 2.437 237 S HA 0.803 5.273 4.470 -0.000 0.000 0.305 237 S C -0.949 173.407 174.600 -0.406 0.000 1.109 237 S CA -0.579 57.428 58.200 -0.322 0.000 1.099 237 S CB -0.013 63.103 63.200 -0.140 0.000 1.004 237 S HN 0.394 nan 8.310 nan 0.000 0.475 238 F N 1.702 121.648 119.950 -0.007 0.000 2.425 238 F HA 0.516 5.042 4.527 -0.000 0.000 0.331 238 F C 1.401 177.188 175.800 -0.022 0.000 1.085 238 F CA -0.742 57.254 58.000 -0.008 0.000 1.028 238 F CB 1.494 40.487 39.000 -0.013 0.000 1.177 238 F HN 0.741 nan 8.300 nan 0.000 0.487 239 T N -1.375 113.290 114.554 0.185 0.000 2.898 239 T HA 0.083 4.433 4.350 -0.000 0.000 0.301 239 T C 0.968 175.703 174.700 0.058 0.000 1.049 239 T CA -0.569 61.583 62.100 0.087 0.000 1.095 239 T CB 1.108 70.015 68.868 0.064 0.000 0.976 239 T HN 0.781 nan 8.240 nan 0.000 0.539 240 Q N 0.220 120.028 119.800 0.013 0.000 2.197 240 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 240 Q C 2.102 178.080 176.000 -0.036 0.000 0.984 240 Q CA 2.046 57.828 55.803 -0.036 0.000 0.869 240 Q CB -0.077 28.649 28.738 -0.019 0.000 0.906 240 Q HN 0.943 nan 8.270 nan 0.000 0.426 241 E N -0.220 119.984 120.200 0.006 0.000 2.107 241 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 241 E C 1.566 178.199 176.600 0.054 0.000 0.982 241 E CA 0.951 57.363 56.400 0.021 0.000 0.809 241 E CB 0.178 29.888 29.700 0.017 0.000 0.756 241 E HN 0.423 nan 8.360 nan 0.000 0.459 242 E N 0.335 120.579 120.200 0.074 0.000 2.106 242 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 242 E C 2.149 178.746 176.600 -0.005 0.000 0.984 242 E CA 0.819 57.294 56.400 0.126 0.000 0.806 242 E CB 0.014 29.825 29.700 0.185 0.000 0.750 242 E HN 0.350 nan 8.360 nan 0.000 0.458 243 I N 0.697 121.213 120.570 -0.090 0.000 2.179 243 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 243 I C 2.669 178.661 176.117 -0.207 0.000 1.088 243 I CA 0.856 62.009 61.300 -0.245 0.000 1.357 243 I CB -0.277 37.506 38.000 -0.362 0.000 1.051 243 I HN 0.088 nan 8.210 nan 0.000 0.409 244 S N 0.135 115.760 115.700 -0.124 0.000 2.356 244 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 244 S C 2.169 176.790 174.600 0.036 0.000 1.032 244 S CA 1.588 59.787 58.200 -0.001 0.000 1.005 244 S CB -0.440 62.784 63.200 0.039 0.000 0.867 244 S HN 0.506 nan 8.310 nan 0.000 0.449 245 Y N 2.052 122.313 120.300 -0.064 0.000 2.114 245 Y HA -0.053 4.497 4.550 -0.000 0.000 0.284 245 Y C 1.881 177.731 175.900 -0.083 0.000 1.143 245 Y CA 1.754 59.812 58.100 -0.071 0.000 1.135 245 Y CB -0.845 37.567 38.460 -0.079 0.000 0.980 245 Y HN 0.258 nan 8.280 nan 0.000 0.499 246 L N -0.333 120.488 121.223 -0.670 0.000 2.012 246 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 246 L C 2.437 179.100 176.870 -0.344 0.000 1.073 246 L CA 2.057 56.482 54.840 -0.691 0.000 0.748 246 L CB -1.154 40.623 42.059 -0.471 0.000 0.891 246 L HN 0.240 nan 8.230 nan 0.000 0.431 247 T N -1.077 113.363 114.554 -0.190 0.000 2.699 247 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 247 T C 1.511 176.180 174.700 -0.052 0.000 1.036 247 T CA 1.981 64.051 62.100 -0.049 0.000 1.147 247 T CB -0.302 68.635 68.868 0.114 0.000 0.862 247 T HN 0.408 nan 8.240 nan 0.000 0.446 248 D N 0.353 120.710 120.400 -0.071 0.000 2.103 248 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 248 D C 2.339 178.585 176.300 -0.090 0.000 0.978 248 D CA 0.840 54.808 54.000 -0.052 0.000 0.829 248 D CB -0.069 40.722 40.800 -0.015 0.000 0.981 248 D HN 0.179 nan 8.370 nan 0.000 0.464 249 R N -0.057 120.323 120.500 -0.199 0.000 2.073 249 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 249 R C 2.455 178.742 176.300 -0.021 0.000 1.134 249 R CA 1.257 57.225 56.100 -0.221 0.000 0.952 249 R CB -0.341 29.613 30.300 -0.577 0.000 0.850 249 R HN 0.293 nan 8.270 nan 0.000 0.433 250 I N 0.919 121.514 120.570 0.043 0.000 2.163 250 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 250 I C 2.351 178.486 176.117 0.029 0.000 1.085 250 I CA 1.624 62.999 61.300 0.126 0.000 1.347 250 I CB -0.318 37.704 38.000 0.036 0.000 1.044 250 I HN 0.335 nan 8.210 nan 0.000 0.408 251 Q N 0.289 120.077 119.800 -0.020 0.000 2.226 251 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 251 Q C 0.913 176.880 176.000 -0.055 0.000 0.975 251 Q CA 0.959 56.731 55.803 -0.051 0.000 0.866 251 Q CB -0.098 28.611 28.738 -0.049 0.000 0.915 251 Q HN 0.559 nan 8.270 nan 0.000 0.440 252 N N -0.571 118.111 118.700 -0.029 0.000 2.234 252 N HA 0.078 4.818 4.740 -0.000 0.000 0.227 252 N C 1.109 176.619 175.510 0.001 0.000 1.151 252 N CA 0.365 53.397 53.050 -0.029 0.000 0.865 252 N CB 0.952 39.420 38.487 -0.031 0.000 1.066 252 N HN 0.206 nan 8.380 nan 0.000 0.515 253 G N 1.274 110.103 108.800 0.049 0.000 2.513 253 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 253 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 253 G C 1.531 176.461 174.900 0.051 0.000 1.160 253 G CA 1.294 46.468 45.100 0.122 0.000 0.767 253 G HN 0.366 nan 8.290 nan 0.000 0.571 254 G N -0.000 108.794 108.800 -0.010 0.000 2.440 254 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 254 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 254 G C 1.858 176.751 174.900 -0.013 0.000 1.154 254 G CA 1.825 46.911 45.100 -0.024 0.000 0.767 254 G HN 0.413 nan 8.290 nan 0.000 0.552 255 T N 0.190 114.733 114.554 -0.019 0.000 2.821 255 T HA -0.055 4.294 4.350 -0.000 0.000 0.267 255 T C 2.085 176.782 174.700 -0.005 0.000 1.046 255 T CA 1.382 63.473 62.100 -0.016 0.000 1.139 255 T CB -0.135 68.719 68.868 -0.023 0.000 0.871 255 T HN 0.556 nan 8.240 nan 0.000 0.454 256 E N 0.521 120.723 120.200 0.003 0.000 2.085 256 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 256 E C 2.127 178.736 176.600 0.015 0.000 0.994 256 E CA 1.178 57.582 56.400 0.006 0.000 0.801 256 E CB -0.071 29.637 29.700 0.013 0.000 0.743 256 E HN 0.271 nan 8.360 nan 0.000 0.453 257 V N 0.279 120.208 119.914 0.025 0.000 2.323 257 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 257 V C 2.436 178.538 176.094 0.012 0.000 1.041 257 V CA 1.293 63.608 62.300 0.024 0.000 1.025 257 V CB -0.157 31.684 31.823 0.031 0.000 0.656 257 V HN 0.204 nan 8.190 nan 0.000 0.451 258 V N 0.020 119.937 119.914 0.006 0.000 2.380 258 V HA -0.311 3.808 4.120 -0.000 0.000 0.251 258 V C 2.416 178.510 176.094 -0.000 0.000 1.063 258 V CA 2.216 64.517 62.300 0.001 0.000 1.055 258 V CB -0.647 31.173 31.823 -0.005 0.000 0.657 258 V HN 0.636 nan 8.190 nan 0.000 0.455 259 E N -0.082 120.118 120.200 -0.001 0.000 2.106 259 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 259 E C 2.332 178.932 176.600 -0.001 0.000 0.984 259 E CA 1.184 57.583 56.400 -0.003 0.000 0.806 259 E CB -0.305 29.391 29.700 -0.006 0.000 0.750 259 E HN 0.616 nan 8.360 nan 0.000 0.458 260 A N 1.652 124.473 122.820 0.002 0.000 1.930 260 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 260 A C 1.857 179.444 177.584 0.004 0.000 1.175 260 A CA 1.197 53.236 52.037 0.004 0.000 0.627 260 A CB -0.197 18.808 19.000 0.009 0.000 0.815 260 A HN 0.022 nan 8.150 nan 0.000 0.443 261 K N -0.563 119.840 120.400 0.005 0.000 2.525 261 K HA 0.276 4.596 4.320 -0.000 0.000 0.192 261 K C 0.662 177.263 176.600 0.002 0.000 1.029 261 K CA 0.467 56.757 56.287 0.004 0.000 1.029 261 K CB -0.331 32.172 32.500 0.006 0.000 0.814 261 K HN 0.588 nan 8.250 nan 0.000 0.503 262 A N 1.499 124.319 122.820 0.001 0.000 2.261 262 A HA -0.168 4.152 4.320 -0.000 0.000 0.282 262 A C 0.968 178.551 177.584 -0.001 0.000 1.403 262 A CA 0.823 52.860 52.037 -0.001 0.000 0.753 262 A CB -2.264 16.735 19.000 -0.001 0.000 1.125 262 A HN 0.698 nan 8.150 nan 0.000 0.358 263 G N -1.936 106.863 108.800 -0.001 0.000 2.160 263 G HA2 0.167 4.127 3.960 -0.000 0.000 0.244 263 G HA3 0.167 4.127 3.960 -0.000 0.000 0.244 263 G C 0.688 175.588 174.900 -0.000 0.000 1.022 263 G CA 1.030 46.130 45.100 -0.001 0.000 0.741 263 G HN 2.525 nan 8.290 nan 0.000 0.508 264 A N -0.561 122.259 122.820 0.001 0.000 2.676 264 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 264 A C 1.533 179.119 177.584 0.003 0.000 1.132 264 A CA 1.200 53.238 52.037 0.002 0.000 0.972 264 A CB -0.059 18.942 19.000 0.002 0.000 1.197 264 A HN 2.528 nan 8.150 nan 0.000 0.524 265 G N -0.380 108.422 108.800 0.003 0.000 2.483 265 G HA2 0.309 4.269 3.960 -0.000 0.000 0.521 265 G HA3 0.309 4.269 3.960 -0.000 0.000 0.521 265 G C -0.067 174.836 174.900 0.005 0.000 1.278 265 G CA -0.015 45.088 45.100 0.004 0.000 0.965 265 G HN 1.729 nan 8.290 nan 0.000 0.504 266 S N -0.961 114.743 115.700 0.007 0.000 2.851 266 S HA 0.928 5.398 4.470 -0.000 0.000 0.317 266 S C 0.618 175.227 174.600 0.016 0.000 1.144 266 S CA 0.593 58.799 58.200 0.009 0.000 0.862 266 S CB 1.154 64.357 63.200 0.004 0.000 1.259 266 S HN 2.583 nan 8.310 nan 0.000 0.564 267 A N 0.392 123.223 122.820 0.019 0.000 2.591 267 A HA 0.413 4.733 4.320 -0.000 0.000 0.244 267 A C 0.747 178.350 177.584 0.032 0.000 1.031 267 A CA 0.663 52.717 52.037 0.029 0.000 0.767 267 A CB -0.885 18.135 19.000 0.033 0.000 0.942 267 A HN 0.822 nan 8.150 nan 0.000 0.514 268 T N 2.001 116.576 114.554 0.035 0.000 3.321 268 T HA 0.142 4.492 4.350 -0.000 0.000 0.251 268 T C 1.813 176.543 174.700 0.050 0.000 0.999 268 T CA 0.701 62.823 62.100 0.037 0.000 1.186 268 T CB -0.379 68.506 68.868 0.028 0.000 1.163 268 T HN 0.430 nan 8.240 nan 0.000 0.399 269 L N 2.038 123.288 121.223 0.046 0.000 2.027 269 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 269 L C 2.821 179.744 176.870 0.087 0.000 1.074 269 L CA 1.712 56.586 54.840 0.055 0.000 0.745 269 L CB -0.727 41.351 42.059 0.031 0.000 0.898 269 L HN 0.370 nan 8.230 nan 0.000 0.433 270 S N -0.630 115.114 115.700 0.073 0.000 2.402 270 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 270 S C 1.937 176.643 174.600 0.176 0.000 1.021 270 S CA 1.099 59.368 58.200 0.116 0.000 0.974 270 S CB -0.362 62.875 63.200 0.062 0.000 0.800 270 S HN 0.257 nan 8.310 nan 0.000 0.484 271 M N 3.037 122.703 119.600 0.111 0.000 2.077 271 M HA 0.231 4.711 4.480 -0.000 0.000 0.261 271 M C 2.314 178.670 176.300 0.093 0.000 1.070 271 M CA 1.523 56.877 55.300 0.090 0.000 1.125 271 M CB -1.456 31.182 32.600 0.063 0.000 1.339 271 M HN 0.355 nan 8.290 nan 0.000 0.409 272 A N -0.707 122.171 122.820 0.097 0.000 1.903 272 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 272 A C 2.221 179.870 177.584 0.108 0.000 1.191 272 A CA 2.309 54.401 52.037 0.091 0.000 0.638 272 A CB -1.710 17.344 19.000 0.089 0.000 0.823 272 A HN 0.750 nan 8.150 nan 0.000 0.451 273 Y N 0.622 120.939 120.300 0.029 0.000 2.081 273 Y HA -0.179 4.371 4.550 -0.000 0.000 0.280 273 Y C 2.615 178.538 175.900 0.038 0.000 1.163 273 Y CA 1.792 59.910 58.100 0.030 0.000 1.135 273 Y CB -0.714 37.759 38.460 0.021 0.000 0.970 273 Y HN 0.306 nan 8.280 nan 0.000 0.498 274 A N 0.717 123.469 122.820 -0.114 0.000 1.898 274 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 274 A C 2.442 179.970 177.584 -0.093 0.000 1.181 274 A CA 1.867 53.789 52.037 -0.193 0.000 0.620 274 A CB -1.558 17.434 19.000 -0.013 0.000 0.819 274 A HN 0.686 nan 8.150 nan 0.000 0.442 275 A N -0.542 122.268 122.820 -0.017 0.000 1.933 275 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 275 A C 2.202 179.815 177.584 0.048 0.000 1.175 275 A CA 1.814 53.875 52.037 0.040 0.000 0.628 275 A CB -0.836 18.189 19.000 0.042 0.000 0.814 275 A HN 0.387 nan 8.150 nan 0.000 0.444 276 V N 0.067 119.973 119.914 -0.014 0.000 2.358 276 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 276 V C 2.492 178.549 176.094 -0.062 0.000 1.047 276 V CA 2.266 64.551 62.300 -0.024 0.000 1.035 276 V CB -0.603 31.208 31.823 -0.020 0.000 0.658 276 V HN 0.693 nan 8.190 nan 0.000 0.452 277 K N -0.687 119.624 120.400 -0.148 0.000 2.148 277 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 277 K C 2.052 178.636 176.600 -0.027 0.000 1.050 277 K CA 1.528 57.730 56.287 -0.143 0.000 0.942 277 K CB -0.186 32.140 32.500 -0.289 0.000 0.724 277 K HN 0.385 nan 8.250 nan 0.000 0.446 278 F N 0.966 120.843 119.950 -0.122 0.000 2.149 278 F HA 0.056 4.582 4.527 -0.000 0.000 0.294 278 F C 2.039 177.798 175.800 -0.069 0.000 1.095 278 F CA 1.050 59.001 58.000 -0.082 0.000 1.276 278 F CB -0.581 38.376 39.000 -0.071 0.000 1.023 278 F HN 0.058 nan 8.300 nan 0.000 0.480 279 A N -0.033 122.757 122.820 -0.050 0.000 1.892 279 A HA -0.311 4.008 4.320 -0.000 0.000 0.218 279 A C 1.948 179.421 177.584 -0.184 0.000 1.188 279 A CA 2.283 54.247 52.037 -0.123 0.000 0.631 279 A CB -1.423 17.566 19.000 -0.019 0.000 0.822 279 A HN 0.492 nan 8.150 nan 0.000 0.447 280 D N -0.509 119.818 120.400 -0.123 0.000 2.149 280 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 280 D C 1.981 178.183 176.300 -0.163 0.000 0.990 280 D CA 1.672 55.608 54.000 -0.107 0.000 0.839 280 D CB -0.178 40.585 40.800 -0.062 0.000 0.948 280 D HN 0.380 nan 8.370 nan 0.000 0.460 281 A N -0.401 122.284 122.820 -0.226 0.000 1.902 281 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 281 A C 2.591 179.979 177.584 -0.326 0.000 1.181 281 A CA 1.545 53.428 52.037 -0.257 0.000 0.623 281 A CB -1.060 17.758 19.000 -0.304 0.000 0.818 281 A HN 0.513 nan 8.150 nan 0.000 0.443 282 C N -0.626 118.401 119.300 -0.455 0.000 2.413 282 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 282 C C 2.658 177.425 174.990 -0.371 0.000 1.236 282 C CA 1.043 59.813 59.018 -0.413 0.000 1.735 282 C CB -1.574 25.915 27.740 -0.417 0.000 2.031 282 C HN 0.627 nan 8.230 nan 0.000 0.474 283 L N 0.213 121.220 121.223 -0.360 0.000 2.012 283 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 283 L C 2.817 179.496 176.870 -0.319 0.000 1.073 283 L CA 1.641 56.202 54.840 -0.465 0.000 0.748 283 L CB -0.743 41.178 42.059 -0.230 0.000 0.891 283 L HN 0.304 nan 8.230 nan 0.000 0.431 284 R N -0.007 120.393 120.500 -0.168 0.000 2.127 284 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 284 R C 2.346 178.581 176.300 -0.108 0.000 1.134 284 R CA 1.292 57.340 56.100 -0.086 0.000 0.975 284 R CB -0.636 29.624 30.300 -0.066 0.000 0.865 284 R HN 0.470 nan 8.270 nan 0.000 0.447 285 G N 0.222 108.918 108.800 -0.173 0.000 2.394 285 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 285 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 285 G C 1.336 176.134 174.900 -0.169 0.000 1.165 285 G CA 0.241 45.248 45.100 -0.155 0.000 0.784 285 G HN 0.147 nan 8.290 nan 0.000 0.535 286 L N -0.172 120.871 121.223 -0.300 0.000 2.141 286 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 286 L C 2.833 179.644 176.870 -0.097 0.000 1.094 286 L CA 0.770 55.409 54.840 -0.334 0.000 0.763 286 L CB -0.261 41.323 42.059 -0.793 0.000 0.908 286 L HN 0.178 nan 8.230 nan 0.000 0.437 287 R N 0.457 120.952 120.500 -0.009 0.000 2.237 287 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 287 R C 1.181 177.538 176.300 0.095 0.000 1.080 287 R CA 0.946 57.186 56.100 0.234 0.000 0.995 287 R CB 0.045 30.481 30.300 0.227 0.000 0.875 287 R HN 0.419 nan 8.270 nan 0.000 0.462 288 G N 0.691 109.504 108.800 0.022 0.000 2.148 288 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.203 288 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.203 288 G C -0.779 174.123 174.900 0.003 0.000 0.993 288 G CA 0.006 45.111 45.100 0.009 0.000 0.661 288 G HN 0.404 nan 8.290 nan 0.000 0.518 289 D N 0.802 121.200 120.400 -0.004 0.000 2.400 289 D HA 0.556 5.196 4.640 -0.000 0.000 0.238 289 D C 0.851 177.148 176.300 -0.004 0.000 1.157 289 D CA 1.117 55.116 54.000 -0.002 0.000 0.889 289 D CB 1.012 41.808 40.800 -0.007 0.000 1.199 289 D HN 0.737 nan 8.370 nan 0.000 0.436 290 A N 0.299 123.121 122.820 0.004 0.000 2.303 290 A HA 0.614 4.934 4.320 -0.000 0.000 0.317 290 A C 1.148 178.742 177.584 0.016 0.000 1.149 290 A CA -0.077 51.967 52.037 0.011 0.000 0.822 290 A CB 0.651 19.659 19.000 0.013 0.000 1.131 290 A HN 0.856 nan 8.150 nan 0.000 0.493 291 G N 0.194 109.013 108.800 0.030 0.000 2.198 291 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 291 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 291 G C 0.096 175.020 174.900 0.040 0.000 1.025 291 G CA 0.236 45.361 45.100 0.042 0.000 0.769 291 G HN 1.401 nan 8.290 nan 0.000 0.507 292 V N 1.351 121.279 119.914 0.024 0.000 2.313 292 V HA 0.439 4.559 4.120 -0.000 0.000 0.252 292 V C 0.717 176.831 176.094 0.032 0.000 1.112 292 V CA 0.133 62.435 62.300 0.004 0.000 0.984 292 V CB 0.371 32.167 31.823 -0.045 0.000 1.157 292 V HN 0.354 nan 8.190 nan 0.000 0.493 293 I N 4.657 125.270 120.570 0.072 0.000 2.389 293 I HA 0.570 4.739 4.170 -0.000 0.000 0.288 293 I C -0.094 176.100 176.117 0.129 0.000 0.999 293 I CA -0.278 61.100 61.300 0.131 0.000 1.129 293 I CB 1.689 39.811 38.000 0.204 0.000 1.288 293 I HN 0.437 nan 8.210 nan 0.000 0.444 294 E N 4.083 124.379 120.200 0.160 0.000 2.433 294 E HA 0.450 4.800 4.350 -0.000 0.000 0.273 294 E C -1.456 175.272 176.600 0.214 0.000 0.950 294 E CA -0.658 55.867 56.400 0.209 0.000 0.796 294 E CB 2.416 32.323 29.700 0.345 0.000 1.330 294 E HN 0.431 nan 8.360 nan 0.000 0.455 295 C N 1.139 120.537 119.300 0.163 0.000 2.401 295 C HA 0.883 5.343 4.460 -0.000 0.000 0.365 295 C C 0.299 175.311 174.990 0.037 0.000 1.250 295 C CA -0.010 59.072 59.018 0.107 0.000 2.131 295 C CB -0.094 27.685 27.740 0.064 0.000 2.445 295 C HN 0.696 nan 8.230 nan 0.000 0.550 296 A N 2.083 124.930 122.820 0.045 0.000 2.601 296 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 296 A C -1.400 176.249 177.584 0.109 0.000 1.075 296 A CA -0.433 51.579 52.037 -0.042 0.000 0.671 296 A CB 0.570 19.589 19.000 0.031 0.000 1.277 296 A HN 0.633 nan 8.150 nan 0.000 0.417 297 F N 2.268 122.161 119.950 -0.095 0.000 2.368 297 F HA 0.521 5.048 4.527 -0.000 0.000 0.362 297 F C 0.315 176.178 175.800 0.106 0.000 1.137 297 F CA -0.279 57.716 58.000 -0.009 0.000 1.161 297 F CB 0.808 39.769 39.000 -0.065 0.000 1.265 297 F HN 0.718 nan 8.300 nan 0.000 0.530 298 V N 1.780 121.657 119.914 -0.061 0.000 3.164 298 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 298 V C -0.275 175.778 176.094 -0.067 0.000 1.188 298 V CA -1.038 61.268 62.300 0.009 0.000 1.058 298 V CB 1.270 33.117 31.823 0.040 0.000 1.110 298 V HN 0.549 nan 8.190 nan 0.000 0.453 299 S N 1.492 117.151 115.700 -0.068 0.000 2.474 299 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 299 S C -0.018 174.422 174.600 -0.267 0.000 1.227 299 S CA 0.368 58.311 58.200 -0.428 0.000 1.050 299 S CB -0.648 62.376 63.200 -0.294 0.000 0.939 299 S HN 2.026 nan 8.310 nan 0.000 0.490 300 S N 3.853 119.387 115.700 -0.278 0.000 2.651 300 S HA 0.562 5.031 4.470 -0.000 0.000 0.279 300 S C -0.708 173.802 174.600 -0.150 0.000 1.148 300 S CA -0.820 57.289 58.200 -0.152 0.000 0.837 300 S CB 1.554 64.719 63.200 -0.058 0.000 1.138 300 S HN 0.580 nan 8.310 nan 0.000 0.478 301 Q N 0.357 120.089 119.800 -0.113 0.000 2.135 301 Q HA 0.411 4.751 4.340 -0.000 0.000 0.222 301 Q C 1.052 176.990 176.000 -0.103 0.000 0.808 301 Q CA -0.052 55.688 55.803 -0.106 0.000 1.049 301 Q CB 0.529 29.215 28.738 -0.085 0.000 1.168 301 Q HN 0.546 nan 8.270 nan 0.000 0.483 302 V N 0.134 119.983 119.914 -0.109 0.000 2.626 302 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 302 V C 1.235 177.205 176.094 -0.206 0.000 1.067 302 V CA 2.011 64.242 62.300 -0.115 0.000 1.081 302 V CB -0.365 31.419 31.823 -0.067 0.000 0.686 302 V HN 0.594 nan 8.190 nan 0.000 0.468 303 T N -2.873 111.507 114.554 -0.289 0.000 2.645 303 T HA 0.273 4.623 4.350 -0.000 0.000 0.273 303 T C 0.928 175.508 174.700 -0.200 0.000 0.960 303 T CA 0.023 61.921 62.100 -0.337 0.000 1.051 303 T CB 1.712 70.171 68.868 -0.681 0.000 1.366 303 T HN 0.232 nan 8.240 nan 0.000 0.536 304 E N 0.205 120.312 120.200 -0.155 0.000 2.299 304 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 304 E C 0.252 176.822 176.600 -0.051 0.000 0.998 304 E CA 0.241 56.592 56.400 -0.081 0.000 0.851 304 E CB -0.442 29.228 29.700 -0.050 0.000 0.795 304 E HN 0.468 nan 8.360 nan 0.000 0.492 305 L N 3.128 124.328 121.223 -0.038 0.000 2.417 305 L HA 0.121 4.461 4.340 -0.000 0.000 0.268 305 L C -1.189 175.681 176.870 0.001 0.000 1.158 305 L CA -1.410 53.462 54.840 0.052 0.000 0.819 305 L CB 0.298 42.478 42.059 0.201 0.000 1.112 305 L HN -0.128 nan 8.230 nan 0.000 0.458 306 P HA -0.135 nan 4.420 nan 0.000 0.218 306 P C -0.143 176.812 177.300 -0.575 0.000 1.149 306 P CA 1.348 64.313 63.100 -0.225 0.000 0.817 306 P CB 0.212 31.863 31.700 -0.081 0.000 0.785 307 F N -0.940 118.982 119.950 -0.046 0.000 2.529 307 F HA 0.565 5.092 4.527 -0.000 0.000 0.320 307 F C -0.143 175.538 175.800 -0.199 0.000 1.118 307 F CA -0.887 56.921 58.000 -0.320 0.000 0.915 307 F CB 1.677 40.321 39.000 -0.594 0.000 1.161 307 F HN -0.251 nan 8.300 nan 0.000 0.445 308 F N 1.450 121.207 119.950 -0.323 0.000 2.678 308 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 308 F C -1.212 174.679 175.800 0.153 0.000 1.118 308 F CA -0.963 57.082 58.000 0.074 0.000 0.959 308 F CB 1.495 40.535 39.000 0.067 0.000 1.305 308 F HN 0.537 nan 8.300 nan 0.000 0.443 309 A N 3.012 125.883 122.820 0.084 0.000 2.274 309 A HA 0.801 5.121 4.320 -0.000 0.000 0.309 309 A C -0.719 176.975 177.584 0.183 0.000 1.226 309 A CA 0.455 52.589 52.037 0.162 0.000 0.853 309 A CB 0.442 19.500 19.000 0.096 0.000 1.146 309 A HN 1.178 nan 8.150 nan 0.000 0.518 310 S N 1.990 117.815 115.700 0.209 0.000 2.672 310 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 310 S C -1.147 173.561 174.600 0.181 0.000 1.171 310 S CA -1.117 57.215 58.200 0.220 0.000 0.817 310 S CB 0.661 64.027 63.200 0.277 0.000 1.150 310 S HN 0.522 nan 8.310 nan 0.000 0.478 311 K N 1.237 121.763 120.400 0.210 0.000 2.401 311 K HA 0.461 4.781 4.320 -0.000 0.000 0.278 311 K C 0.027 176.758 176.600 0.220 0.000 1.018 311 K CA -0.084 56.353 56.287 0.250 0.000 0.981 311 K CB 0.771 33.465 32.500 0.324 0.000 0.933 311 K HN 0.906 nan 8.250 nan 0.000 0.477 312 V N -0.056 119.941 119.914 0.138 0.000 3.007 312 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 312 V C -0.593 175.470 176.094 -0.053 0.000 1.120 312 V CA -1.298 60.961 62.300 -0.069 0.000 0.980 312 V CB 2.205 34.023 31.823 -0.007 0.000 1.033 312 V HN 0.777 nan 8.190 nan 0.000 0.429 313 R N 2.330 122.697 120.500 -0.223 0.000 2.393 313 R HA 0.749 5.089 4.340 -0.000 0.000 0.310 313 R C -1.287 174.962 176.300 -0.085 0.000 0.968 313 R CA -0.737 55.319 56.100 -0.074 0.000 0.867 313 R CB 1.472 31.742 30.300 -0.051 0.000 1.124 313 R HN 0.896 nan 8.270 nan 0.000 0.450 314 L N 3.659 124.844 121.223 -0.064 0.000 2.307 314 L HA 0.614 4.954 4.340 -0.000 0.000 0.282 314 L C 0.684 177.498 176.870 -0.093 0.000 1.051 314 L CA -0.456 54.322 54.840 -0.102 0.000 0.804 314 L CB 1.815 43.780 42.059 -0.157 0.000 1.197 314 L HN 0.855 nan 8.230 nan 0.000 0.431 315 G N 1.450 110.190 108.800 -0.100 0.000 3.135 315 G HA2 0.364 4.324 3.960 -0.000 0.000 0.278 315 G HA3 0.364 4.324 3.960 -0.000 0.000 0.278 315 G C 0.261 175.102 174.900 -0.099 0.000 1.302 315 G CA -0.661 44.389 45.100 -0.083 0.000 0.880 315 G HN 0.564 nan 8.290 nan 0.000 0.574 316 R N -0.533 119.924 120.500 -0.072 0.000 2.249 316 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 316 R C 0.728 176.983 176.300 -0.076 0.000 1.121 316 R CA 1.412 57.472 56.100 -0.066 0.000 0.997 316 R CB -0.068 30.214 30.300 -0.030 0.000 0.867 316 R HN 0.417 nan 8.270 nan 0.000 0.465 317 N N -0.947 117.704 118.700 -0.081 0.000 2.238 317 N HA 0.174 4.914 4.740 -0.000 0.000 0.235 317 N C 0.131 175.584 175.510 -0.094 0.000 1.209 317 N CA 0.215 53.215 53.050 -0.082 0.000 0.879 317 N CB 1.871 40.315 38.487 -0.071 0.000 1.136 317 N HN 0.261 nan 8.380 nan 0.000 0.517 318 G N 1.369 110.103 108.800 -0.111 0.000 2.848 318 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 318 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 318 G C -0.429 174.412 174.900 -0.098 0.000 1.374 318 G CA -0.655 44.380 45.100 -0.109 0.000 0.982 318 G HN 0.114 nan 8.290 nan 0.000 0.563 319 I N 2.472 122.995 120.570 -0.079 0.000 2.363 319 I HA 0.238 4.407 4.170 -0.000 0.000 0.292 319 I C 1.270 177.326 176.117 -0.101 0.000 1.075 319 I CA -0.288 60.963 61.300 -0.083 0.000 1.333 319 I CB 1.340 39.301 38.000 -0.064 0.000 1.415 319 I HN 0.416 nan 8.210 nan 0.000 0.502 320 E N 4.558 124.691 120.200 -0.112 0.000 2.170 320 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 320 E C 0.265 176.783 176.600 -0.136 0.000 0.981 320 E CA 0.676 57.013 56.400 -0.105 0.000 0.830 320 E CB 0.395 30.047 29.700 -0.081 0.000 0.775 320 E HN 0.666 nan 8.360 nan 0.000 0.470 321 E N -0.719 119.349 120.200 -0.219 0.000 2.380 321 E HA 0.260 4.610 4.350 -0.000 0.000 0.281 321 E C -1.661 174.665 176.600 -0.457 0.000 0.999 321 E CA -0.320 55.898 56.400 -0.303 0.000 0.800 321 E CB 2.013 31.519 29.700 -0.324 0.000 1.228 321 E HN -0.243 nan 8.360 nan 0.000 0.436 322 V N 3.908 123.622 119.914 -0.332 0.000 2.370 322 V HA 0.365 4.484 4.120 -0.000 0.000 0.283 322 V C -0.929 175.047 176.094 -0.197 0.000 1.023 322 V CA -0.562 61.587 62.300 -0.252 0.000 0.857 322 V CB 0.540 32.300 31.823 -0.106 0.000 0.985 322 V HN 0.510 nan 8.190 nan 0.000 0.443 323 Y N 2.061 122.382 120.300 0.035 0.000 2.320 323 Y HA 0.432 4.982 4.550 -0.000 0.000 0.324 323 Y C 1.065 176.988 175.900 0.038 0.000 1.190 323 Y CA -0.459 57.660 58.100 0.032 0.000 1.215 323 Y CB 1.306 39.789 38.460 0.038 0.000 1.221 323 Y HN 0.655 nan 8.280 nan 0.000 0.486 324 S N 1.477 117.301 115.700 0.207 0.000 2.587 324 S HA 0.061 4.530 4.470 -0.000 0.000 0.260 324 S C 1.197 175.869 174.600 0.120 0.000 1.353 324 S CA -0.385 57.881 58.200 0.110 0.000 0.995 324 S CB 0.248 63.490 63.200 0.069 0.000 0.912 324 S HN 0.692 nan 8.310 nan 0.000 0.568 325 L N 2.443 123.720 121.223 0.089 0.000 2.291 325 L HA 0.215 4.554 4.340 -0.000 0.000 0.214 325 L C 1.685 178.607 176.870 0.088 0.000 1.120 325 L CA 0.535 55.443 54.840 0.113 0.000 0.799 325 L CB -1.677 40.445 42.059 0.105 0.000 0.925 325 L HN 1.055 nan 8.230 nan 0.000 0.446 326 G N 0.415 109.252 108.800 0.061 0.000 2.632 326 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.224 326 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.224 326 G C -2.527 172.399 174.900 0.044 0.000 1.341 326 G CA -0.456 44.671 45.100 0.045 0.000 0.880 326 G HN 0.135 nan 8.290 nan 0.000 0.566 327 P HA 0.532 nan 4.420 nan 0.000 0.282 327 P C -0.325 177.010 177.300 0.058 0.000 1.274 327 P CA -0.087 63.039 63.100 0.043 0.000 0.770 327 P CB 0.726 32.447 31.700 0.036 0.000 0.867 328 L N 3.471 124.730 121.223 0.060 0.000 2.334 328 L HA 0.385 4.725 4.340 -0.000 0.000 0.276 328 L C 0.937 177.852 176.870 0.075 0.000 1.014 328 L CA -1.041 53.845 54.840 0.076 0.000 0.815 328 L CB 1.562 43.666 42.059 0.074 0.000 1.268 328 L HN 0.383 nan 8.230 nan 0.000 0.428 329 N N 0.351 119.110 118.700 0.097 0.000 2.364 329 N HA 0.037 4.777 4.740 -0.000 0.000 0.264 329 N C 0.599 176.172 175.510 0.105 0.000 1.263 329 N CA -0.623 52.485 53.050 0.098 0.000 0.959 329 N CB 0.567 39.121 38.487 0.113 0.000 1.204 329 N HN 0.604 nan 8.380 nan 0.000 0.550 330 E N -0.628 119.634 120.200 0.102 0.000 2.049 330 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 330 E C 1.632 178.298 176.600 0.109 0.000 1.007 330 E CA 1.445 57.899 56.400 0.090 0.000 0.809 330 E CB -0.709 29.043 29.700 0.086 0.000 0.749 330 E HN 0.600 nan 8.360 nan 0.000 0.450 331 Y N 1.305 121.625 120.300 0.033 0.000 2.040 331 Y HA -0.308 4.242 4.550 -0.000 0.000 0.275 331 Y C 2.065 177.985 175.900 0.033 0.000 1.171 331 Y CA 2.725 60.843 58.100 0.031 0.000 1.123 331 Y CB -0.389 38.092 38.460 0.035 0.000 0.963 331 Y HN 0.187 nan 8.280 nan 0.000 0.493 332 E N -0.564 119.737 120.200 0.168 0.000 2.110 332 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 332 E C 2.333 178.944 176.600 0.017 0.000 0.988 332 E CA 1.113 57.562 56.400 0.081 0.000 0.804 332 E CB -0.201 29.589 29.700 0.149 0.000 0.745 332 E HN 0.380 nan 8.360 nan 0.000 0.458 333 R N 0.560 121.078 120.500 0.030 0.000 2.081 333 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 333 R C 2.208 178.498 176.300 -0.016 0.000 1.131 333 R CA 1.159 57.270 56.100 0.018 0.000 0.960 333 R CB -0.103 30.212 30.300 0.026 0.000 0.856 333 R HN 0.176 nan 8.270 nan 0.000 0.436 334 I N -0.828 119.707 120.570 -0.059 0.000 2.315 334 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 334 I C 2.297 178.341 176.117 -0.121 0.000 1.117 334 I CA 1.306 62.551 61.300 -0.092 0.000 1.404 334 I CB -0.482 37.441 38.000 -0.127 0.000 1.071 334 I HN 0.378 nan 8.210 nan 0.000 0.419 335 G N 1.072 109.761 108.800 -0.185 0.000 2.422 335 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 335 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 335 G C 1.641 176.516 174.900 -0.041 0.000 1.146 335 G CA 0.424 45.430 45.100 -0.157 0.000 0.769 335 G HN 0.262 nan 8.290 nan 0.000 0.547 336 L N 0.690 121.916 121.223 0.005 0.000 2.093 336 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 336 L C 2.479 179.389 176.870 0.067 0.000 1.085 336 L CA 2.445 57.333 54.840 0.080 0.000 0.755 336 L CB -0.642 41.474 42.059 0.094 0.000 0.904 336 L HN 0.410 nan 8.230 nan 0.000 0.435 337 E N -0.580 119.634 120.200 0.023 0.000 2.085 337 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 337 E C 2.115 178.726 176.600 0.019 0.000 0.994 337 E CA 1.287 57.698 56.400 0.018 0.000 0.801 337 E CB 0.006 29.704 29.700 -0.003 0.000 0.743 337 E HN 0.482 nan 8.360 nan 0.000 0.453 338 K N 0.006 120.404 120.400 -0.003 0.000 2.002 338 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 338 K C 2.216 178.823 176.600 0.012 0.000 1.048 338 K CA 1.047 57.329 56.287 -0.009 0.000 0.930 338 K CB -0.275 32.201 32.500 -0.039 0.000 0.714 338 K HN 0.142 nan 8.250 nan 0.000 0.438 339 A N 2.046 124.883 122.820 0.028 0.000 1.873 339 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 339 A C 2.019 179.664 177.584 0.101 0.000 1.193 339 A CA 1.909 53.974 52.037 0.048 0.000 0.629 339 A CB -0.482 18.559 19.000 0.068 0.000 0.826 339 A HN 0.266 nan 8.150 nan 0.000 0.447 340 K N -0.358 120.134 120.400 0.153 0.000 2.113 340 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 340 K C 2.129 178.794 176.600 0.108 0.000 1.047 340 K CA 1.835 58.227 56.287 0.175 0.000 0.928 340 K CB -0.177 32.403 32.500 0.133 0.000 0.716 340 K HN 0.484 nan 8.250 nan 0.000 0.446 341 K N 0.623 121.061 120.400 0.064 0.000 2.025 341 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 341 K C 2.193 178.814 176.600 0.034 0.000 1.049 341 K CA 1.275 57.586 56.287 0.040 0.000 0.933 341 K CB -0.015 32.497 32.500 0.020 0.000 0.714 341 K HN 0.193 nan 8.250 nan 0.000 0.438 342 E N 0.873 121.087 120.200 0.023 0.000 2.106 342 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 342 E C 2.027 178.637 176.600 0.017 0.000 0.984 342 E CA 0.610 57.012 56.400 0.003 0.000 0.806 342 E CB 0.100 29.789 29.700 -0.018 0.000 0.750 342 E HN 0.076 nan 8.360 nan 0.000 0.458 343 L N 0.908 122.162 121.223 0.051 0.000 2.056 343 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 343 L C 2.266 179.211 176.870 0.125 0.000 1.078 343 L CA 2.025 56.920 54.840 0.091 0.000 0.749 343 L CB -0.732 41.421 42.059 0.157 0.000 0.901 343 L HN 0.157 nan 8.230 nan 0.000 0.433 344 A N -0.424 122.468 122.820 0.119 0.000 1.892 344 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 344 A C 2.344 179.973 177.584 0.074 0.000 1.188 344 A CA 1.891 53.992 52.037 0.108 0.000 0.631 344 A CB -1.648 17.401 19.000 0.081 0.000 0.822 344 A HN 0.532 nan 8.150 nan 0.000 0.447 345 G N -1.350 107.475 108.800 0.041 0.000 2.408 345 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 345 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 345 G C 1.793 176.688 174.900 -0.008 0.000 1.150 345 G CA 1.238 46.343 45.100 0.009 0.000 0.776 345 G HN 0.495 nan 8.290 nan 0.000 0.542 346 S N 0.305 116.005 115.700 -0.001 0.000 2.383 346 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 346 S C 2.253 176.868 174.600 0.025 0.000 1.026 346 S CA 0.542 58.727 58.200 -0.025 0.000 0.981 346 S CB -0.155 63.028 63.200 -0.029 0.000 0.818 346 S HN 0.371 nan 8.310 nan 0.000 0.472 347 I N 1.250 121.876 120.570 0.093 0.000 2.315 347 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 347 I C 2.658 178.829 176.117 0.091 0.000 1.117 347 I CA 1.191 62.568 61.300 0.129 0.000 1.404 347 I CB -0.317 37.819 38.000 0.227 0.000 1.071 347 I HN 0.256 nan 8.210 nan 0.000 0.419 348 E N 1.959 122.203 120.200 0.073 0.000 2.012 348 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 348 E C 2.101 178.732 176.600 0.051 0.000 1.007 348 E CA 1.849 58.284 56.400 0.059 0.000 0.816 348 E CB -0.279 29.445 29.700 0.039 0.000 0.762 348 E HN 0.224 nan 8.360 nan 0.000 0.451 349 K N -0.673 119.732 120.400 0.007 0.000 2.089 349 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 349 K C 2.060 178.737 176.600 0.129 0.000 1.048 349 K CA 1.810 58.085 56.287 -0.021 0.000 0.926 349 K CB -0.696 31.664 32.500 -0.233 0.000 0.714 349 K HN 0.279 nan 8.250 nan 0.000 0.448 350 G N 0.254 109.134 108.800 0.133 0.000 2.414 350 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 350 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 350 G C 1.493 176.488 174.900 0.158 0.000 1.188 350 G CA 0.809 46.030 45.100 0.201 0.000 0.783 350 G HN 0.204 nan 8.290 nan 0.000 0.537 351 V N 1.283 121.253 119.914 0.093 0.000 2.332 351 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 351 V C 3.146 179.298 176.094 0.097 0.000 1.055 351 V CA 2.274 64.617 62.300 0.071 0.000 1.038 351 V CB -0.680 31.184 31.823 0.069 0.000 0.651 351 V HN 0.357 nan 8.190 nan 0.000 0.450 352 S N -0.328 115.443 115.700 0.117 0.000 2.370 352 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 352 S C 1.782 176.467 174.600 0.141 0.000 1.033 352 S CA 1.882 60.148 58.200 0.109 0.000 1.011 352 S CB -0.577 62.686 63.200 0.104 0.000 0.852 352 S HN 0.588 nan 8.310 nan 0.000 0.457 353 F N 1.667 121.663 119.950 0.077 0.000 2.225 353 F HA -0.179 4.347 4.527 -0.000 0.000 0.302 353 F C 1.567 177.367 175.800 -0.000 0.000 1.068 353 F CA 1.133 59.170 58.000 0.063 0.000 1.327 353 F CB -0.028 39.020 39.000 0.079 0.000 1.043 353 F HN 0.158 nan 8.300 nan 0.000 0.506 354 I N -1.053 119.548 120.570 0.052 0.000 2.947 354 I HA -0.001 4.168 4.170 -0.000 0.000 0.263 354 I C 2.247 178.332 176.117 -0.053 0.000 1.130 354 I CA 0.518 61.791 61.300 -0.045 0.000 1.448 354 I CB -1.057 36.943 38.000 -0.000 0.000 1.222 354 I HN -0.035 nan 8.210 nan 0.000 0.453 355 R N 0.973 121.465 120.500 -0.013 0.000 2.120 355 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 355 R C 1.064 177.348 176.300 -0.026 0.000 1.123 355 R CA 0.540 56.633 56.100 -0.013 0.000 0.975 355 R CB -0.377 29.928 30.300 0.009 0.000 0.866 355 R HN 0.283 nan 8.270 nan 0.000 0.446 356 S N 0.000 115.679 115.700 -0.036 0.000 2.498 356 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 356 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 356 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517