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_H 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 0.000 174.562 174.900 -0.563 0.000 0.946 44 G CA 0.000 44.890 45.100 -0.350 0.000 0.502 45 F N 0.491 120.420 119.950 -0.035 0.000 2.538 45 F HA 0.655 5.182 4.527 -0.000 0.000 0.325 45 F C 0.393 176.160 175.800 -0.055 0.000 1.066 45 F CA -0.768 57.205 58.000 -0.045 0.000 0.946 45 F CB 2.323 41.295 39.000 -0.046 0.000 1.199 45 F HN 0.056 nan 8.300 nan 0.000 0.473 46 K N 1.816 122.283 120.400 0.112 0.000 2.253 46 K HA 0.613 4.933 4.320 -0.000 0.000 0.277 46 K C -1.175 175.423 176.600 -0.003 0.000 1.053 46 K CA -0.435 55.847 56.287 -0.008 0.000 0.892 46 K CB 1.505 33.957 32.500 -0.078 0.000 1.102 46 K HN 0.327 nan 8.250 nan 0.000 0.469 47 V N 1.974 121.879 119.914 -0.016 0.000 2.628 47 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 47 V C -0.578 175.526 176.094 0.017 0.000 1.045 47 V CA -0.933 61.370 62.300 0.005 0.000 0.905 47 V CB 1.791 33.630 31.823 0.026 0.000 0.997 47 V HN 0.871 nan 8.190 nan 0.000 0.436 48 A N 5.082 127.929 122.820 0.045 0.000 2.355 48 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 48 A C -0.906 176.743 177.584 0.109 0.000 1.094 48 A CA -0.520 51.579 52.037 0.103 0.000 0.764 48 A CB 0.979 20.030 19.000 0.085 0.000 1.230 48 A HN 0.751 nan 8.150 nan 0.000 0.448 49 I N 3.380 124.036 120.570 0.144 0.000 2.359 49 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 49 I C -0.781 175.436 176.117 0.167 0.000 1.018 49 I CA -0.237 61.141 61.300 0.130 0.000 1.173 49 I CB 1.234 39.300 38.000 0.110 0.000 1.326 49 I HN 0.497 nan 8.210 nan 0.000 0.462 50 L N 6.627 127.951 121.223 0.168 0.000 2.283 50 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 50 L C 0.994 177.953 176.870 0.149 0.000 1.073 50 L CA -0.110 54.876 54.840 0.244 0.000 0.822 50 L CB 0.666 42.865 42.059 0.233 0.000 1.186 50 L HN 0.979 nan 8.230 nan 0.000 0.436 51 G N 2.264 111.114 108.800 0.084 0.000 2.145 51 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.176 51 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.176 51 G C 0.801 175.706 174.900 0.008 0.000 1.013 51 G CA 0.016 45.122 45.100 0.009 0.000 0.689 51 G HN 0.783 nan 8.290 nan 0.000 0.506 52 A N -0.330 122.501 122.820 0.019 0.000 2.076 52 A HA 0.384 4.704 4.320 -0.000 0.000 0.220 52 A C 2.564 180.150 177.584 0.003 0.000 1.160 52 A CA 2.274 54.328 52.037 0.028 0.000 0.653 52 A CB -0.310 18.724 19.000 0.057 0.000 0.801 52 A HN 1.837 nan 8.150 nan 0.000 0.455 53 A N -0.499 122.305 122.820 -0.027 0.000 2.178 53 A HA 0.451 4.771 4.320 -0.000 0.000 0.211 53 A C 1.532 179.103 177.584 -0.022 0.000 1.157 53 A CA 0.798 52.816 52.037 -0.031 0.000 0.780 53 A CB -0.788 18.180 19.000 -0.054 0.000 0.828 53 A HN 0.662 nan 8.150 nan 0.000 0.476 54 G N -1.453 107.337 108.800 -0.016 0.000 2.583 54 G HA2 0.356 4.316 3.960 -0.000 0.000 0.275 54 G HA3 0.356 4.316 3.960 -0.000 0.000 0.275 54 G C 1.134 176.033 174.900 -0.001 0.000 1.342 54 G CA 0.064 45.158 45.100 -0.010 0.000 1.030 54 G HN 0.412 nan 8.290 nan 0.000 0.520 55 G N -0.922 107.878 108.800 0.001 0.000 2.402 55 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 55 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 55 G C 1.601 176.510 174.900 0.015 0.000 1.162 55 G CA 0.956 46.059 45.100 0.006 0.000 0.777 55 G HN 0.464 nan 8.290 nan 0.000 0.539 56 I N 0.820 121.401 120.570 0.018 0.000 2.494 56 I HA 0.077 4.247 4.170 -0.000 0.000 0.250 56 I C 3.076 179.212 176.117 0.032 0.000 1.112 56 I CA 0.641 61.958 61.300 0.029 0.000 1.438 56 I CB -0.505 37.513 38.000 0.030 0.000 1.111 56 I HN 0.204 nan 8.210 nan 0.000 0.431 57 G N 0.628 109.444 108.800 0.026 0.000 2.469 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 57 G C 1.581 176.499 174.900 0.031 0.000 1.150 57 G CA 0.737 45.855 45.100 0.030 0.000 0.763 57 G HN 0.392 nan 8.290 nan 0.000 0.561 58 Q N 0.267 120.080 119.800 0.022 0.000 1.990 58 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 58 Q C 0.216 176.233 176.000 0.029 0.000 0.980 58 Q CA 1.728 57.544 55.803 0.021 0.000 0.832 58 Q CB -0.653 28.091 28.738 0.010 0.000 0.897 58 Q HN 0.431 nan 8.270 nan 0.000 0.427 59 P HA -0.187 nan 4.420 nan 0.000 0.218 59 P C 1.482 178.811 177.300 0.049 0.000 1.148 59 P CA 1.043 64.168 63.100 0.042 0.000 0.822 59 P CB -0.001 31.727 31.700 0.046 0.000 0.784 60 L N 0.506 121.759 121.223 0.049 0.000 1.994 60 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 60 L C 2.601 179.499 176.870 0.048 0.000 1.071 60 L CA 2.187 57.057 54.840 0.050 0.000 0.745 60 L CB -1.701 40.388 42.059 0.050 0.000 0.892 60 L HN -0.074 nan 8.230 nan 0.000 0.431 61 A N -0.460 122.389 122.820 0.048 0.000 1.883 61 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 61 A C 2.457 180.069 177.584 0.047 0.000 1.186 61 A CA 2.413 54.481 52.037 0.052 0.000 0.624 61 A CB -0.821 18.209 19.000 0.051 0.000 0.822 61 A HN 0.646 nan 8.150 nan 0.000 0.444 62 M N -0.572 119.053 119.600 0.041 0.000 2.080 62 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 62 M C 1.950 178.276 176.300 0.043 0.000 1.068 62 M CA 1.880 57.204 55.300 0.039 0.000 1.109 62 M CB -0.307 32.315 32.600 0.036 0.000 1.342 62 M HN 0.421 nan 8.290 nan 0.000 0.405 63 L N -0.131 121.119 121.223 0.045 0.000 2.093 63 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 63 L C 2.604 179.495 176.870 0.035 0.000 1.085 63 L CA 0.801 55.666 54.840 0.043 0.000 0.755 63 L CB -0.560 41.526 42.059 0.046 0.000 0.904 63 L HN 0.399 nan 8.230 nan 0.000 0.435 64 M N -0.312 119.311 119.600 0.037 0.000 2.175 64 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 64 M C 2.247 178.572 176.300 0.042 0.000 1.063 64 M CA 1.502 56.824 55.300 0.036 0.000 1.119 64 M CB -0.904 31.722 32.600 0.043 0.000 1.377 64 M HN 0.016 nan 8.290 nan 0.000 0.415 65 K N 0.462 120.889 120.400 0.046 0.000 2.211 65 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 65 K C 1.714 178.339 176.600 0.042 0.000 1.047 65 K CA 1.365 57.681 56.287 0.047 0.000 0.935 65 K CB -0.234 32.295 32.500 0.048 0.000 0.728 65 K HN 0.336 nan 8.250 nan 0.000 0.452 66 M N 0.300 119.923 119.600 0.039 0.000 2.506 66 M HA -0.016 4.464 4.480 -0.000 0.000 0.260 66 M C 0.487 176.807 176.300 0.032 0.000 1.104 66 M CA 0.129 55.451 55.300 0.036 0.000 1.112 66 M CB -0.104 32.519 32.600 0.037 0.000 1.401 66 M HN 0.015 nan 8.290 nan 0.000 0.473 67 N N 2.546 121.265 118.700 0.032 0.000 2.431 67 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 67 N C -1.810 173.724 175.510 0.039 0.000 1.184 67 N CA -0.923 52.145 53.050 0.030 0.000 0.943 67 N CB 1.097 39.598 38.487 0.024 0.000 1.080 67 N HN 0.058 nan 8.380 nan 0.000 0.477 68 P HA -0.095 nan 4.420 nan 0.000 0.225 68 P C 1.017 178.350 177.300 0.054 0.000 1.148 68 P CA 0.895 64.017 63.100 0.037 0.000 0.779 68 P CB 0.356 32.074 31.700 0.030 0.000 0.780 69 L N -0.865 120.408 121.223 0.083 0.000 2.612 69 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 69 L C 0.611 177.611 176.870 0.217 0.000 1.140 69 L CA -0.001 54.940 54.840 0.169 0.000 0.896 69 L CB -0.060 42.115 42.059 0.192 0.000 1.065 69 L HN -0.242 nan 8.230 nan 0.000 0.447 70 V N -0.215 119.769 119.914 0.116 0.000 2.384 70 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 70 V C 0.935 177.060 176.094 0.051 0.000 1.020 70 V CA 0.096 62.456 62.300 0.100 0.000 0.850 70 V CB 1.705 33.570 31.823 0.070 0.000 0.987 70 V HN 0.292 nan 8.190 nan 0.000 0.436 71 S N 4.022 119.739 115.700 0.029 0.000 2.460 71 S HA 0.206 4.676 4.470 -0.000 0.000 0.226 71 S C 0.423 175.025 174.600 0.003 0.000 1.057 71 S CA 0.025 58.225 58.200 -0.001 0.000 0.948 71 S CB 0.480 63.657 63.200 -0.039 0.000 0.822 71 S HN 0.394 nan 8.310 nan 0.000 0.512 72 V N 2.544 122.450 119.914 -0.014 0.000 2.448 72 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 72 V C -1.198 174.869 176.094 -0.045 0.000 1.025 72 V CA -0.707 61.566 62.300 -0.045 0.000 0.859 72 V CB 1.447 33.185 31.823 -0.143 0.000 0.988 72 V HN 0.477 nan 8.190 nan 0.000 0.431 73 L N 5.285 126.529 121.223 0.034 0.000 2.345 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 73 L C -0.506 176.522 176.870 0.265 0.000 0.999 73 L CA 0.083 54.980 54.840 0.096 0.000 0.849 73 L CB 0.933 43.051 42.059 0.099 0.000 1.220 73 L HN 0.665 nan 8.230 nan 0.000 0.422 74 H N 5.802 124.975 119.070 0.171 0.000 2.519 74 H HA 0.468 5.024 4.556 -0.000 0.000 0.316 74 H C -0.832 174.651 175.328 0.258 0.000 1.065 74 H CA -0.865 55.356 56.048 0.289 0.000 1.264 74 H CB 1.284 31.166 29.762 0.200 0.000 1.413 74 H HN 0.450 nan 8.280 nan 0.000 0.465 75 L N 5.026 126.495 121.223 0.409 0.000 2.262 75 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 75 L C -0.819 176.255 176.870 0.341 0.000 1.035 75 L CA -0.675 54.332 54.840 0.279 0.000 0.820 75 L CB 0.399 42.554 42.059 0.160 0.000 1.204 75 L HN 0.551 nan 8.230 nan 0.000 0.424 76 Y N 3.677 124.080 120.300 0.171 0.000 2.446 76 Y HA 0.679 5.229 4.550 -0.000 0.000 0.338 76 Y C -0.736 175.216 175.900 0.088 0.000 1.055 76 Y CA -0.504 57.681 58.100 0.143 0.000 1.101 76 Y CB 1.660 40.170 38.460 0.084 0.000 1.221 76 Y HN 0.544 nan 8.280 nan 0.000 0.460 77 D N 2.015 121.727 120.400 -1.147 0.000 2.783 77 D HA 0.065 4.705 4.640 -0.000 0.000 0.253 77 D C 0.082 175.926 176.300 -0.761 0.000 1.206 77 D CA -0.092 53.394 54.000 -0.858 0.000 0.740 77 D CB 1.675 42.284 40.800 -0.318 0.000 1.313 77 D HN 0.523 nan 8.370 nan 0.000 0.427 78 V N -0.088 119.565 119.914 -0.435 0.000 3.141 78 V HA 0.190 4.310 4.120 -0.000 0.000 0.265 78 V C 0.782 176.801 176.094 -0.125 0.000 1.126 78 V CA 1.444 63.625 62.300 -0.198 0.000 1.141 78 V CB -0.791 30.985 31.823 -0.078 0.000 0.743 78 V HN 0.428 nan 8.190 nan 0.000 0.492 79 V N -4.453 115.378 119.914 -0.139 0.000 3.147 79 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 79 V C 0.354 176.398 176.094 -0.083 0.000 1.209 79 V CA -0.369 61.880 62.300 -0.085 0.000 1.023 79 V CB 1.421 33.209 31.823 -0.059 0.000 1.059 79 V HN 0.197 nan 8.190 nan 0.000 0.435 80 N N 0.030 118.695 118.700 -0.058 0.000 2.707 80 N HA -0.336 4.404 4.740 -0.000 0.000 0.245 80 N C 1.435 176.914 175.510 -0.052 0.000 1.103 80 N CA 1.784 54.804 53.050 -0.050 0.000 0.882 80 N CB -0.996 37.466 38.487 -0.042 0.000 1.160 80 N HN 1.455 nan 8.380 nan 0.000 0.587 81 A N 0.558 123.339 122.820 -0.065 0.000 1.917 81 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 81 A C -0.088 177.470 177.584 -0.042 0.000 1.182 81 A CA 2.030 54.037 52.037 -0.050 0.000 0.633 81 A CB -1.209 17.761 19.000 -0.049 0.000 0.819 81 A HN 0.350 nan 8.150 nan 0.000 0.448 82 P HA -0.047 nan 4.420 nan 0.000 0.216 82 P C 1.752 179.016 177.300 -0.059 0.000 1.153 82 P CA 1.592 64.653 63.100 -0.064 0.000 0.844 82 P CB -0.329 31.334 31.700 -0.061 0.000 0.787 83 G N -0.294 108.475 108.800 -0.051 0.000 2.418 83 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 83 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 83 G C 1.587 176.451 174.900 -0.061 0.000 1.158 83 G CA 0.651 45.718 45.100 -0.054 0.000 0.771 83 G HN 0.144 nan 8.290 nan 0.000 0.545 84 V N 0.930 120.815 119.914 -0.048 0.000 2.427 84 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 84 V C 3.108 179.177 176.094 -0.041 0.000 1.051 84 V CA 2.220 64.496 62.300 -0.039 0.000 1.048 84 V CB -0.754 31.056 31.823 -0.022 0.000 0.666 84 V HN 0.366 nan 8.190 nan 0.000 0.456 85 T N 0.418 114.948 114.554 -0.039 0.000 2.821 85 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 85 T C 2.080 176.744 174.700 -0.061 0.000 1.046 85 T CA 1.447 63.527 62.100 -0.033 0.000 1.139 85 T CB -0.333 68.510 68.868 -0.042 0.000 0.871 85 T HN 0.555 nan 8.240 nan 0.000 0.454 86 A N 1.791 124.557 122.820 -0.091 0.000 1.902 86 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 86 A C 2.198 179.605 177.584 -0.295 0.000 1.181 86 A CA 1.821 53.773 52.037 -0.141 0.000 0.623 86 A CB -0.710 18.217 19.000 -0.123 0.000 0.818 86 A HN 0.451 nan 8.150 nan 0.000 0.443 87 D N 0.344 120.603 120.400 -0.234 0.000 2.092 87 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 87 D C 1.745 177.942 176.300 -0.172 0.000 0.994 87 D CA 1.460 55.310 54.000 -0.250 0.000 0.828 87 D CB -0.303 40.423 40.800 -0.124 0.000 0.963 87 D HN 0.455 nan 8.370 nan 0.000 0.450 88 I N 0.869 121.393 120.570 -0.077 0.000 2.756 88 I HA -0.188 3.982 4.170 -0.000 0.000 0.262 88 I C 2.199 178.328 176.117 0.020 0.000 1.225 88 I CA 0.912 62.205 61.300 -0.012 0.000 1.472 88 I CB -0.219 37.788 38.000 0.011 0.000 1.094 88 I HN 0.068 nan 8.210 nan 0.000 0.454 89 S N -0.862 114.842 115.700 0.006 0.000 2.481 89 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 89 S C 1.661 176.377 174.600 0.193 0.000 0.996 89 S CA 0.683 58.931 58.200 0.080 0.000 0.942 89 S CB -0.686 62.558 63.200 0.075 0.000 0.768 89 S HN 0.557 nan 8.310 nan 0.000 0.520 90 H N 0.305 119.382 119.070 0.012 0.000 2.529 90 H HA 0.263 4.819 4.556 -0.000 0.000 0.277 90 H C 0.243 175.579 175.328 0.013 0.000 0.999 90 H CA 0.031 56.086 56.048 0.010 0.000 1.256 90 H CB -0.038 29.729 29.762 0.008 0.000 1.402 90 H HN 0.401 nan 8.280 nan 0.000 0.566 91 M N 2.785 122.469 119.600 0.139 0.000 2.303 91 M HA -0.065 4.415 4.480 -0.000 0.000 0.350 91 M C 0.056 176.392 176.300 0.061 0.000 1.518 91 M CA -0.047 55.303 55.300 0.083 0.000 1.070 91 M CB 0.430 33.069 32.600 0.063 0.000 1.910 91 M HN 0.185 nan 8.290 nan 0.000 0.458 92 D N 2.622 123.049 120.400 0.045 0.000 2.848 92 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 92 D C 0.116 176.434 176.300 0.029 0.000 1.107 92 D CA -0.180 53.838 54.000 0.031 0.000 1.020 92 D CB -0.600 40.213 40.800 0.021 0.000 1.148 92 D HN 0.582 nan 8.370 nan 0.000 0.453 93 T N -4.851 109.723 114.554 0.034 0.000 2.910 93 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 93 T C 1.387 176.104 174.700 0.029 0.000 1.050 93 T CA -0.401 61.717 62.100 0.030 0.000 1.011 93 T CB 1.491 70.379 68.868 0.034 0.000 1.195 93 T HN 0.030 nan 8.240 nan 0.000 0.540 94 G N 1.059 109.875 108.800 0.026 0.000 2.844 94 G HA2 0.209 4.169 3.960 -0.000 0.000 0.211 94 G HA3 0.209 4.169 3.960 -0.000 0.000 0.211 94 G C 0.998 175.914 174.900 0.026 0.000 1.368 94 G CA 0.507 45.620 45.100 0.022 0.000 0.815 94 G HN 1.548 nan 8.290 nan 0.000 0.649 95 A N -0.934 121.904 122.820 0.030 0.000 2.622 95 A HA 0.267 4.587 4.320 -0.000 0.000 0.236 95 A C 0.232 177.843 177.584 0.044 0.000 1.003 95 A CA 0.345 52.404 52.037 0.036 0.000 0.781 95 A CB -0.086 18.940 19.000 0.044 0.000 0.902 95 A HN 0.819 nan 8.150 nan 0.000 0.496 96 V N 4.333 124.275 119.914 0.048 0.000 2.383 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 96 V C 0.389 176.541 176.094 0.096 0.000 1.036 96 V CA -0.411 61.928 62.300 0.063 0.000 0.889 96 V CB 1.176 33.036 31.823 0.060 0.000 0.985 96 V HN 0.811 nan 8.190 nan 0.000 0.459 97 V N 7.299 127.273 119.914 0.099 0.000 2.435 97 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 97 V C -0.367 175.800 176.094 0.121 0.000 1.030 97 V CA -0.484 61.894 62.300 0.131 0.000 0.881 97 V CB 1.500 33.380 31.823 0.096 0.000 0.983 97 V HN 0.856 nan 8.190 nan 0.000 0.445 98 R N 4.466 125.083 120.500 0.196 0.000 2.621 98 R HA 0.625 4.965 4.340 -0.000 0.000 0.292 98 R C -0.110 176.124 176.300 -0.110 0.000 0.969 98 R CA -0.346 55.744 56.100 -0.017 0.000 0.887 98 R CB 2.008 32.282 30.300 -0.042 0.000 1.180 98 R HN 0.898 nan 8.270 nan 0.000 0.450 99 G N 1.868 110.467 108.800 -0.335 0.000 2.388 99 G HA2 0.667 4.627 3.960 -0.000 0.000 0.330 99 G HA3 0.667 4.627 3.960 -0.000 0.000 0.330 99 G C -1.172 173.416 174.900 -0.520 0.000 1.142 99 G CA -0.280 44.691 45.100 -0.214 0.000 0.908 99 G HN 0.271 nan 8.290 nan 0.000 0.473 100 F N 0.813 120.783 119.950 0.032 0.000 2.518 100 F HA 0.514 5.041 4.527 -0.000 0.000 0.323 100 F C -0.186 175.684 175.800 0.117 0.000 1.129 100 F CA -0.986 57.062 58.000 0.080 0.000 0.920 100 F CB 2.327 41.395 39.000 0.115 0.000 1.160 100 F HN 0.348 nan 8.300 nan 0.000 0.440 101 L N 2.581 123.928 121.223 0.206 0.000 2.331 101 L HA 0.934 5.274 4.340 -0.000 0.000 0.275 101 L C 0.267 177.239 176.870 0.171 0.000 1.022 101 L CA 0.062 54.959 54.840 0.096 0.000 0.812 101 L CB 1.454 43.526 42.059 0.021 0.000 1.257 101 L HN 0.849 nan 8.230 nan 0.000 0.435 102 G N 3.179 112.041 108.800 0.103 0.000 2.916 102 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.533 102 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.533 102 G C 0.179 175.287 174.900 0.347 0.000 1.516 102 G CA 0.484 45.685 45.100 0.168 0.000 0.944 102 G HN 0.989 nan 8.290 nan 0.000 0.555 103 Q N 0.015 119.960 119.800 0.242 0.000 2.291 103 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 103 Q C 2.506 178.564 176.000 0.097 0.000 0.976 103 Q CA 2.464 58.372 55.803 0.174 0.000 0.875 103 Q CB -0.110 28.693 28.738 0.109 0.000 0.927 103 Q HN 0.802 nan 8.270 nan 0.000 0.450 104 Q N -0.279 119.583 119.800 0.104 0.000 2.387 104 Q HA -0.083 4.257 4.340 -0.000 0.000 0.211 104 Q C -0.036 176.016 176.000 0.088 0.000 0.952 104 Q CA 0.675 56.522 55.803 0.073 0.000 0.957 104 Q CB 0.290 29.065 28.738 0.063 0.000 1.002 104 Q HN 0.564 nan 8.270 nan 0.000 0.502 105 Q N -0.104 119.766 119.800 0.117 0.000 1.983 105 Q HA 0.164 4.504 4.340 -0.000 0.000 0.204 105 Q C 0.794 176.795 176.000 0.001 0.000 0.789 105 Q CA -0.092 55.800 55.803 0.149 0.000 1.007 105 Q CB 0.614 29.532 28.738 0.299 0.000 1.229 105 Q HN 0.210 nan 8.270 nan 0.000 0.431 106 L N 1.075 122.202 121.223 -0.159 0.000 2.072 106 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 106 L C 2.164 178.834 176.870 -0.332 0.000 1.079 106 L CA 2.032 56.603 54.840 -0.449 0.000 0.752 106 L CB 0.025 41.814 42.059 -0.450 0.000 0.906 106 L HN 0.235 nan 8.230 nan 0.000 0.436 107 E N -0.462 119.622 120.200 -0.194 0.000 2.077 107 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 107 E C 2.078 178.564 176.600 -0.190 0.000 0.989 107 E CA 1.096 57.405 56.400 -0.152 0.000 0.800 107 E CB -0.133 29.519 29.700 -0.080 0.000 0.746 107 E HN 0.611 nan 8.360 nan 0.000 0.452 108 A N 1.383 124.082 122.820 -0.201 0.000 1.865 108 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 108 A C 2.422 179.571 177.584 -0.724 0.000 1.191 108 A CA 2.175 54.060 52.037 -0.253 0.000 0.623 108 A CB -0.932 18.072 19.000 0.007 0.000 0.826 108 A HN 0.427 nan 8.150 nan 0.000 0.444 109 A N -0.505 121.581 122.820 -1.223 0.000 1.877 109 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 109 A C 2.203 179.564 177.584 -0.373 0.000 1.186 109 A CA 1.536 52.739 52.037 -1.391 0.000 0.620 109 A CB -0.626 17.805 19.000 -0.949 0.000 0.822 109 A HN 0.471 nan 8.150 nan 0.000 0.443 110 L N -0.178 120.870 121.223 -0.292 0.000 2.093 110 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 110 L C 0.772 177.596 176.870 -0.076 0.000 1.085 110 L CA 0.514 55.272 54.840 -0.137 0.000 0.755 110 L CB -0.936 41.037 42.059 -0.143 0.000 0.904 110 L HN 0.206 nan 8.230 nan 0.000 0.435 111 T N 0.717 115.222 114.554 -0.083 0.000 2.849 111 T HA 0.150 4.500 4.350 -0.000 0.000 0.289 111 T C 1.143 175.839 174.700 -0.007 0.000 1.010 111 T CA 0.936 63.014 62.100 -0.037 0.000 1.161 111 T CB 0.494 69.346 68.868 -0.028 0.000 0.989 111 T HN 0.631 nan 8.240 nan 0.000 0.523 112 G N 3.282 112.072 108.800 -0.016 0.000 2.168 112 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 112 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 112 G C 0.300 175.183 174.900 -0.029 0.000 0.977 112 G CA -0.119 44.971 45.100 -0.016 0.000 0.659 112 G HN 0.574 nan 8.290 nan 0.000 0.533 113 M N 0.625 120.204 119.600 -0.035 0.000 2.242 113 M HA 0.280 4.760 4.480 -0.000 0.000 0.344 113 M C 1.084 177.374 176.300 -0.016 0.000 1.140 113 M CA -0.062 55.215 55.300 -0.039 0.000 1.160 113 M CB 0.554 33.134 32.600 -0.034 0.000 1.491 113 M HN 0.071 nan 8.290 nan 0.000 0.459 114 D N 0.934 121.339 120.400 0.008 0.000 2.269 114 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 114 D C 0.027 176.318 176.300 -0.015 0.000 0.962 114 D CA 0.827 54.844 54.000 0.028 0.000 0.884 114 D CB 0.460 41.339 40.800 0.132 0.000 1.023 114 D HN 0.301 nan 8.370 nan 0.000 0.484 115 L N 0.778 121.990 121.223 -0.018 0.000 2.365 115 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 115 L C -1.352 175.517 176.870 -0.002 0.000 1.000 115 L CA -0.535 54.285 54.840 -0.033 0.000 0.819 115 L CB 2.055 44.071 42.059 -0.072 0.000 1.284 115 L HN -0.168 nan 8.230 nan 0.000 0.418 116 I N 6.312 126.892 120.570 0.017 0.000 2.448 116 I HA 0.371 4.541 4.170 -0.000 0.000 0.281 116 I C -0.711 175.447 176.117 0.067 0.000 1.027 116 I CA -0.328 60.998 61.300 0.043 0.000 1.111 116 I CB 1.403 39.431 38.000 0.046 0.000 1.236 116 I HN 0.487 nan 8.210 nan 0.000 0.452 117 I N 6.948 127.561 120.570 0.072 0.000 2.312 117 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 117 I C -0.241 175.929 176.117 0.087 0.000 1.031 117 I CA -0.584 60.766 61.300 0.083 0.000 1.293 117 I CB 1.200 39.245 38.000 0.075 0.000 1.403 117 I HN 0.208 nan 8.210 nan 0.000 0.484 118 V N 9.235 129.200 119.914 0.085 0.000 2.266 118 V HA 0.243 4.363 4.120 -0.000 0.000 0.271 118 V C -1.620 174.510 176.094 0.060 0.000 1.032 118 V CA -0.845 61.503 62.300 0.080 0.000 0.806 118 V CB 0.982 32.854 31.823 0.082 0.000 1.052 118 V HN 0.654 nan 8.190 nan 0.000 0.449 119 P HA 0.186 nan 4.420 nan 0.000 0.267 119 P C 0.627 177.944 177.300 0.028 0.000 1.289 119 P CA 0.080 63.204 63.100 0.039 0.000 0.866 119 P CB 0.712 32.437 31.700 0.041 0.000 1.309 120 A N 0.603 123.446 122.820 0.039 0.000 2.587 120 A HA 0.404 4.724 4.320 -0.000 0.000 0.235 120 A C 0.868 178.454 177.584 0.004 0.000 1.044 120 A CA 1.225 53.279 52.037 0.029 0.000 0.754 120 A CB -0.909 18.128 19.000 0.062 0.000 0.968 120 A HN 0.411 nan 8.150 nan 0.000 0.509 121 G N -0.147 108.648 108.800 -0.008 0.000 2.358 121 G HA2 0.566 4.526 3.960 -0.000 0.000 0.303 121 G HA3 0.566 4.526 3.960 -0.000 0.000 0.303 121 G C -0.701 174.184 174.900 -0.025 0.000 1.537 121 G CA -0.134 44.950 45.100 -0.027 0.000 0.928 121 G HN 2.091 nan 8.290 nan 0.000 0.656 122 V N -1.171 118.724 119.914 -0.032 0.000 2.863 122 V HA 0.913 5.033 4.120 -0.000 0.000 0.307 122 V C -2.152 173.928 176.094 -0.024 0.000 1.061 122 V CA -1.915 60.369 62.300 -0.026 0.000 1.024 122 V CB 1.172 32.980 31.823 -0.025 0.000 1.049 122 V HN 0.625 nan 8.190 nan 0.000 0.471 123 P HA 0.478 nan 4.420 nan 0.000 0.281 123 P C -0.854 176.436 177.300 -0.016 0.000 1.249 123 P CA -0.637 62.452 63.100 -0.017 0.000 0.810 123 P CB 0.473 32.165 31.700 -0.014 0.000 1.008 124 R N 2.207 122.697 120.500 -0.017 0.000 2.309 124 R HA 0.136 4.476 4.340 -0.000 0.000 0.331 124 R C 0.637 176.930 176.300 -0.013 0.000 1.116 124 R CA -0.110 55.981 56.100 -0.015 0.000 0.970 124 R CB 0.067 30.356 30.300 -0.017 0.000 1.024 124 R HN 0.448 nan 8.270 nan 0.000 0.472 125 K N 3.171 123.565 120.400 -0.010 0.000 2.174 125 K HA -0.065 4.255 4.320 -0.000 0.000 0.247 125 K C -1.330 175.265 176.600 -0.009 0.000 1.056 125 K CA -0.632 55.650 56.287 -0.009 0.000 0.799 125 K CB 0.044 32.540 32.500 -0.007 0.000 1.066 125 K HN 0.370 nan 8.250 nan 0.000 0.530 126 P HA -0.069 nan 4.420 nan 0.000 0.311 126 P C 0.369 177.665 177.300 -0.008 0.000 1.543 126 P CA 0.881 63.977 63.100 -0.008 0.000 0.766 126 P CB -0.671 31.025 31.700 -0.007 0.000 1.711 127 G N 0.480 109.275 108.800 -0.009 0.000 2.186 127 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.266 127 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.266 127 G C 0.519 175.415 174.900 -0.007 0.000 0.982 127 G CA 0.494 45.588 45.100 -0.009 0.000 0.670 127 G HN 0.482 nan 8.290 nan 0.000 0.533 128 M N 1.659 121.255 119.600 -0.006 0.000 2.626 128 M HA 0.297 4.777 4.480 -0.000 0.000 0.262 128 M C 0.539 176.838 176.300 -0.003 0.000 1.256 128 M CA 1.105 56.402 55.300 -0.004 0.000 0.981 128 M CB 0.185 32.782 32.600 -0.004 0.000 1.492 128 M HN 0.438 nan 8.290 nan 0.000 0.474 129 T N -1.412 113.141 114.554 -0.002 0.000 3.293 129 T HA 0.349 4.699 4.350 -0.000 0.000 0.320 129 T C -0.445 174.255 174.700 0.001 0.000 0.995 129 T CA -1.099 61.002 62.100 0.000 0.000 1.041 129 T CB 0.928 69.796 68.868 0.000 0.000 1.058 129 T HN 0.601 nan 8.240 nan 0.000 0.453 130 R N 2.034 122.536 120.500 0.003 0.000 2.652 130 R HA -0.124 4.216 4.340 -0.000 0.000 0.266 130 R C -0.615 175.688 176.300 0.006 0.000 0.866 130 R CA 0.300 56.403 56.100 0.005 0.000 1.107 130 R CB -0.187 30.120 30.300 0.011 0.000 0.884 130 R HN 0.546 nan 8.270 nan 0.000 0.421 131 D N 1.955 122.354 120.400 -0.000 0.000 2.368 131 D HA -0.058 4.582 4.640 -0.000 0.000 0.250 131 D C -0.326 175.982 176.300 0.013 0.000 1.142 131 D CA 0.776 54.776 54.000 -0.001 0.000 0.925 131 D CB 0.016 40.808 40.800 -0.013 0.000 0.896 131 D HN 0.515 nan 8.370 nan 0.000 0.525 132 D N 0.781 121.196 120.400 0.026 0.000 2.706 132 D HA 0.035 4.675 4.640 -0.000 0.000 0.236 132 D C 1.910 178.257 176.300 0.078 0.000 1.231 132 D CA -0.079 53.957 54.000 0.060 0.000 0.828 132 D CB 0.231 41.061 40.800 0.050 0.000 1.015 132 D HN 0.366 nan 8.370 nan 0.000 0.484 133 L N -2.520 118.735 121.223 0.053 0.000 2.610 133 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 133 L C 1.949 178.819 176.870 -0.000 0.000 1.149 133 L CA 0.117 54.968 54.840 0.018 0.000 0.872 133 L CB -0.584 41.474 42.059 -0.001 0.000 0.992 133 L HN -0.132 nan 8.230 nan 0.000 0.447 134 F N 2.205 122.087 119.950 -0.113 0.000 2.091 134 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 134 F C 2.329 177.968 175.800 -0.269 0.000 1.103 134 F CA 2.038 59.928 58.000 -0.182 0.000 1.228 134 F CB -0.166 38.727 39.000 -0.178 0.000 0.984 134 F HN 0.047 nan 8.300 nan 0.000 0.477 135 K N 0.412 120.721 120.400 -0.152 0.000 2.063 135 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 135 K C 2.103 178.573 176.600 -0.216 0.000 1.048 135 K CA 2.145 58.304 56.287 -0.213 0.000 0.928 135 K CB -0.461 32.090 32.500 0.085 0.000 0.713 135 K HN 0.382 nan 8.250 nan 0.000 0.442 136 I N 1.471 121.962 120.570 -0.132 0.000 2.072 136 I HA -0.305 3.865 4.170 -0.000 0.000 0.235 136 I C 1.889 177.911 176.117 -0.160 0.000 1.058 136 I CA 1.412 62.656 61.300 -0.094 0.000 1.320 136 I CB -0.475 37.491 38.000 -0.056 0.000 1.047 136 I HN 0.151 nan 8.210 nan 0.000 0.397 137 N N 0.914 119.491 118.700 -0.205 0.000 2.094 137 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 137 N C 1.784 177.087 175.510 -0.346 0.000 1.023 137 N CA 1.714 54.630 53.050 -0.223 0.000 0.857 137 N CB -0.360 38.007 38.487 -0.200 0.000 1.013 137 N HN 0.402 nan 8.380 nan 0.000 0.426 138 A N 0.048 122.470 122.820 -0.662 0.000 1.902 138 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 138 A C 2.357 179.720 177.584 -0.369 0.000 1.181 138 A CA 1.861 53.367 52.037 -0.885 0.000 0.623 138 A CB -1.279 16.484 19.000 -2.062 0.000 0.818 138 A HN 0.374 nan 8.150 nan 0.000 0.443 139 G N 0.184 108.865 108.800 -0.198 0.000 2.459 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 139 G C 1.536 176.444 174.900 0.012 0.000 1.183 139 G CA 1.157 46.298 45.100 0.068 0.000 0.776 139 G HN 0.469 nan 8.290 nan 0.000 0.552 140 I N 0.369 120.917 120.570 -0.036 0.000 2.151 140 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 140 I C 2.829 178.939 176.117 -0.010 0.000 1.080 140 I CA 0.779 62.073 61.300 -0.011 0.000 1.339 140 I CB -0.406 37.581 38.000 -0.022 0.000 1.039 140 I HN 0.051 nan 8.210 nan 0.000 0.409 141 V N 0.965 120.845 119.914 -0.057 0.000 2.233 141 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 141 V C 2.550 178.624 176.094 -0.034 0.000 1.050 141 V CA 2.303 64.570 62.300 -0.055 0.000 1.010 141 V CB -0.805 30.950 31.823 -0.113 0.000 0.637 141 V HN 0.443 nan 8.190 nan 0.000 0.444 142 K N 0.384 120.774 120.400 -0.016 0.000 2.032 142 K HA -0.316 4.004 4.320 -0.000 0.000 0.218 142 K C 2.194 178.793 176.600 -0.002 0.000 1.054 142 K CA 2.745 59.031 56.287 -0.002 0.000 0.941 142 K CB -0.650 31.892 32.500 0.070 0.000 0.720 142 K HN 0.704 nan 8.250 nan 0.000 0.449 143 T N -0.438 114.127 114.554 0.017 0.000 2.897 143 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 143 T C 2.000 176.711 174.700 0.019 0.000 1.084 143 T CA 1.179 63.291 62.100 0.019 0.000 1.123 143 T CB -0.184 68.703 68.868 0.031 0.000 0.865 143 T HN 0.227 nan 8.240 nan 0.000 0.496 144 L N -0.167 121.071 121.223 0.025 0.000 2.127 144 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 144 L C 3.018 179.924 176.870 0.061 0.000 1.080 144 L CA 0.612 55.472 54.840 0.033 0.000 0.768 144 L CB -0.541 41.551 42.059 0.055 0.000 0.924 144 L HN 0.367 nan 8.230 nan 0.000 0.444 145 C N -0.009 119.323 119.300 0.054 0.000 2.425 145 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 145 C C 1.199 176.322 174.990 0.222 0.000 1.280 145 C CA 0.032 59.132 59.018 0.136 0.000 1.744 145 C CB -0.909 26.684 27.740 -0.246 0.000 1.989 145 C HN 0.372 nan 8.230 nan 0.000 0.491 146 E N 0.092 120.345 120.200 0.088 0.000 2.166 146 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 146 E C 0.948 177.582 176.600 0.058 0.000 1.095 146 E CA 0.639 57.089 56.400 0.083 0.000 0.888 146 E CB 0.252 29.972 29.700 0.033 0.000 1.041 146 E HN 0.608 nan 8.360 nan 0.000 0.414 147 G N 3.168 112.006 108.800 0.064 0.000 2.617 147 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.197 147 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.197 147 G C 0.871 175.779 174.900 0.014 0.000 1.017 147 G CA -0.316 44.787 45.100 0.005 0.000 0.713 147 G HN 0.536 nan 8.290 nan 0.000 0.481 148 I N 1.637 122.260 120.570 0.087 0.000 2.716 148 I HA 0.172 4.342 4.170 -0.000 0.000 0.259 148 I C 2.789 178.918 176.117 0.020 0.000 1.172 148 I CA 1.339 62.686 61.300 0.079 0.000 1.478 148 I CB 0.048 38.181 38.000 0.221 0.000 1.104 148 I HN 0.339 nan 8.210 nan 0.000 0.439 149 A N 0.002 122.890 122.820 0.112 0.000 2.238 149 A HA -0.054 4.266 4.320 -0.000 0.000 0.210 149 A C 2.224 179.822 177.584 0.023 0.000 1.179 149 A CA 0.529 52.596 52.037 0.050 0.000 0.827 149 A CB -0.099 19.047 19.000 0.243 0.000 0.856 149 A HN 0.275 nan 8.150 nan 0.000 0.488 150 K N -1.065 119.347 120.400 0.020 0.000 2.287 150 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 150 K C 0.774 177.362 176.600 -0.020 0.000 1.061 150 K CA 1.311 57.599 56.287 0.002 0.000 0.976 150 K CB 0.179 32.681 32.500 0.003 0.000 0.898 150 K HN 0.470 nan 8.250 nan 0.000 0.492 151 C N 0.321 119.602 119.300 -0.033 0.000 3.183 151 C HA 0.363 4.823 4.460 -0.000 0.000 0.285 151 C C 0.582 175.544 174.990 -0.047 0.000 1.313 151 C CA -0.882 58.110 59.018 -0.043 0.000 1.711 151 C CB -1.153 26.549 27.740 -0.063 0.000 2.135 151 C HN 0.628 nan 8.230 nan 0.000 0.651 152 C N -2.862 116.405 119.300 -0.055 0.000 2.582 152 C HA 0.178 4.638 4.460 -0.000 0.000 0.279 152 C C -1.649 173.279 174.990 -0.102 0.000 1.300 152 C CA -0.613 58.366 59.018 -0.065 0.000 0.858 152 C CB -1.681 26.025 27.740 -0.055 0.000 1.839 152 C HN 0.288 nan 8.230 nan 0.000 0.726 153 P HA -0.061 nan 4.420 nan 0.000 0.236 153 P C 1.069 178.258 177.300 -0.186 0.000 1.172 153 P CA 1.119 64.105 63.100 -0.190 0.000 0.759 153 P CB 0.100 31.721 31.700 -0.131 0.000 0.843 154 R N -0.968 119.455 120.500 -0.128 0.000 2.335 154 R HA 0.304 4.644 4.340 -0.000 0.000 0.210 154 R C 1.038 177.281 176.300 -0.095 0.000 0.892 154 R CA -0.059 55.978 56.100 -0.105 0.000 1.048 154 R CB 0.230 30.490 30.300 -0.068 0.000 1.067 154 R HN 0.114 nan 8.270 nan 0.000 0.524 155 A N 1.960 124.723 122.820 -0.095 0.000 2.386 155 A HA 0.333 4.653 4.320 -0.000 0.000 0.248 155 A C 0.383 177.921 177.584 -0.076 0.000 1.082 155 A CA -0.266 51.728 52.037 -0.070 0.000 0.789 155 A CB 0.312 19.280 19.000 -0.054 0.000 1.025 155 A HN 0.011 nan 8.150 nan 0.000 0.490 156 I N 1.872 122.408 120.570 -0.056 0.000 2.474 156 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 156 I C 0.042 176.160 176.117 0.002 0.000 1.048 156 I CA 0.077 61.353 61.300 -0.040 0.000 1.383 156 I CB 0.772 38.733 38.000 -0.065 0.000 1.412 156 I HN 0.243 nan 8.210 nan 0.000 0.531 157 V N 6.830 126.775 119.914 0.051 0.000 2.459 157 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 157 V C 0.218 176.400 176.094 0.146 0.000 1.029 157 V CA -0.757 61.608 62.300 0.108 0.000 0.874 157 V CB 1.470 33.402 31.823 0.181 0.000 0.985 157 V HN 0.672 nan 8.190 nan 0.000 0.438 158 N N 3.988 122.775 118.700 0.144 0.000 2.800 158 N HA 0.352 5.092 4.740 -0.000 0.000 0.240 158 N C -1.068 174.514 175.510 0.121 0.000 1.096 158 N CA -0.663 52.498 53.050 0.185 0.000 0.877 158 N CB 1.321 39.944 38.487 0.226 0.000 1.138 158 N HN 0.432 nan 8.380 nan 0.000 0.509 159 L N 3.607 124.890 121.223 0.100 0.000 2.315 159 L HA 0.325 4.665 4.340 -0.000 0.000 0.283 159 L C 0.446 177.325 176.870 0.015 0.000 1.089 159 L CA 0.434 55.310 54.840 0.061 0.000 0.833 159 L CB 0.411 42.507 42.059 0.062 0.000 1.170 159 L HN 0.529 nan 8.230 nan 0.000 0.442 160 I N 1.182 121.763 120.570 0.018 0.000 3.939 160 I HA 0.109 4.279 4.170 -0.000 0.000 0.313 160 I C 0.809 176.936 176.117 0.017 0.000 1.274 160 I CA -0.039 61.265 61.300 0.007 0.000 1.301 160 I CB 0.055 38.069 38.000 0.023 0.000 1.105 160 I HN 0.510 nan 8.210 nan 0.000 0.427 161 S N 2.664 118.368 115.700 0.006 0.000 2.626 161 S HA -0.018 4.452 4.470 -0.000 0.000 0.303 161 S C 0.164 174.749 174.600 -0.024 0.000 1.256 161 S CA 0.191 58.383 58.200 -0.015 0.000 1.069 161 S CB -0.409 62.771 63.200 -0.033 0.000 0.807 161 S HN 0.314 nan 8.310 nan 0.000 0.500 162 N N 4.144 122.827 118.700 -0.028 0.000 2.529 162 N HA 0.254 4.994 4.740 -0.000 0.000 0.278 162 N C -2.483 173.003 175.510 -0.039 0.000 1.146 162 N CA -1.303 51.729 53.050 -0.031 0.000 0.980 162 N CB 0.657 39.119 38.487 -0.041 0.000 1.124 162 N HN 0.373 nan 8.380 nan 0.000 0.458 163 P HA 0.085 nan 4.420 nan 0.000 0.297 163 P C 0.802 178.081 177.300 -0.036 0.000 1.342 163 P CA -0.280 62.812 63.100 -0.015 0.000 0.801 163 P CB 1.566 33.270 31.700 0.007 0.000 0.920 164 V N 3.554 123.445 119.914 -0.038 0.000 2.277 164 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 164 V C 2.099 178.060 176.094 -0.222 0.000 1.067 164 V CA 2.213 64.456 62.300 -0.094 0.000 1.047 164 V CB -1.190 30.580 31.823 -0.088 0.000 0.649 164 V HN 0.552 nan 8.190 nan 0.000 0.447 165 N N -0.299 118.191 118.700 -0.349 0.000 2.430 165 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 165 N C 1.834 177.311 175.510 -0.055 0.000 1.032 165 N CA 1.614 54.430 53.050 -0.390 0.000 0.893 165 N CB -0.116 38.185 38.487 -0.310 0.000 0.957 165 N HN 0.508 nan 8.380 nan 0.000 0.442 166 S N -1.302 114.387 115.700 -0.018 0.000 2.599 166 S HA 0.004 4.474 4.470 -0.000 0.000 0.236 166 S C 1.980 176.588 174.600 0.014 0.000 1.077 166 S CA 0.536 58.777 58.200 0.068 0.000 0.906 166 S CB 0.054 63.401 63.200 0.245 0.000 0.804 166 S HN 0.558 nan 8.310 nan 0.000 0.497 167 T N 0.838 115.373 114.554 -0.032 0.000 2.821 167 T HA -0.001 4.349 4.350 -0.000 0.000 0.267 167 T C 1.782 176.421 174.700 -0.101 0.000 1.046 167 T CA 1.089 63.135 62.100 -0.090 0.000 1.139 167 T CB -0.767 68.047 68.868 -0.091 0.000 0.871 167 T HN 0.102 nan 8.240 nan 0.000 0.454 168 V N 3.022 122.890 119.914 -0.077 0.000 2.295 168 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 168 V C -0.135 175.733 176.094 -0.376 0.000 1.049 168 V CA 1.897 64.125 62.300 -0.120 0.000 1.024 168 V CB -1.281 30.567 31.823 0.042 0.000 0.648 168 V HN 0.399 nan 8.190 nan 0.000 0.447 169 P HA -0.135 nan 4.420 nan 0.000 0.215 169 P C 1.881 179.028 177.300 -0.255 0.000 1.157 169 P CA 1.533 64.287 63.100 -0.577 0.000 0.868 169 P CB -0.016 31.508 31.700 -0.293 0.000 0.788 170 I N -0.457 120.025 120.570 -0.146 0.000 2.087 170 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 170 I C 2.304 178.307 176.117 -0.191 0.000 1.054 170 I CA 1.901 63.148 61.300 -0.089 0.000 1.311 170 I CB -0.934 37.027 38.000 -0.064 0.000 1.024 170 I HN -0.063 nan 8.210 nan 0.000 0.402 171 A N 0.647 123.318 122.820 -0.250 0.000 1.892 171 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 171 A C 2.513 179.737 177.584 -0.601 0.000 1.188 171 A CA 2.388 54.152 52.037 -0.455 0.000 0.631 171 A CB -1.086 17.744 19.000 -0.284 0.000 0.822 171 A HN 0.506 nan 8.150 nan 0.000 0.447 172 A N -0.421 122.245 122.820 -0.257 0.000 1.848 172 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 172 A C 1.854 179.251 177.584 -0.312 0.000 1.220 172 A CA 2.048 54.005 52.037 -0.134 0.000 0.645 172 A CB -0.804 18.213 19.000 0.029 0.000 0.842 172 A HN 0.457 nan 8.150 nan 0.000 0.451 173 E N -0.251 119.806 120.200 -0.237 0.000 2.187 173 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 173 E C 2.147 178.655 176.600 -0.153 0.000 1.004 173 E CA 1.322 57.616 56.400 -0.177 0.000 0.813 173 E CB -0.923 28.719 29.700 -0.096 0.000 0.736 173 E HN 0.415 nan 8.360 nan 0.000 0.468 174 V N 0.727 120.505 119.914 -0.227 0.000 2.261 174 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 174 V C 2.120 178.186 176.094 -0.047 0.000 1.047 174 V CA 1.868 64.048 62.300 -0.200 0.000 1.015 174 V CB -0.631 30.977 31.823 -0.359 0.000 0.642 174 V HN 0.106 nan 8.190 nan 0.000 0.446 175 F N 0.647 120.630 119.950 0.055 0.000 2.186 175 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 175 F C 2.304 178.168 175.800 0.106 0.000 1.090 175 F CA 0.879 58.950 58.000 0.118 0.000 1.307 175 F CB -1.026 38.129 39.000 0.259 0.000 1.019 175 F HN 0.107 nan 8.300 nan 0.000 0.489 176 K N 0.290 120.795 120.400 0.176 0.000 2.152 176 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 176 K C 2.006 178.650 176.600 0.074 0.000 1.048 176 K CA 1.307 57.642 56.287 0.081 0.000 0.933 176 K CB -0.209 32.215 32.500 -0.128 0.000 0.721 176 K HN 0.172 nan 8.250 nan 0.000 0.447 177 K N 0.038 120.468 120.400 0.050 0.000 2.418 177 K HA 0.033 4.353 4.320 -0.000 0.000 0.195 177 K C 1.317 177.954 176.600 0.061 0.000 1.035 177 K CA 0.487 56.796 56.287 0.036 0.000 1.003 177 K CB 0.296 32.800 32.500 0.006 0.000 0.793 177 K HN 0.086 nan 8.250 nan 0.000 0.494 178 A N -0.355 122.530 122.820 0.108 0.000 2.343 178 A HA 0.281 4.601 4.320 -0.000 0.000 0.223 178 A C 1.222 178.868 177.584 0.103 0.000 1.214 178 A CA 0.521 52.623 52.037 0.109 0.000 0.900 178 A CB 0.135 19.230 19.000 0.158 0.000 0.942 178 A HN 0.366 nan 8.150 nan 0.000 0.507 179 G N -0.180 108.693 108.800 0.121 0.000 2.155 179 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 179 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 179 G C 0.781 175.744 174.900 0.106 0.000 0.983 179 G CA 1.458 46.622 45.100 0.107 0.000 0.676 179 G HN 1.387 nan 8.290 nan 0.000 0.528 180 T N -3.143 111.491 114.554 0.133 0.000 3.176 180 T HA 0.398 4.748 4.350 -0.000 0.000 0.263 180 T C 0.582 175.319 174.700 0.061 0.000 1.021 180 T CA -0.064 62.066 62.100 0.049 0.000 0.905 180 T CB 0.222 69.074 68.868 -0.026 0.000 1.057 180 T HN 0.673 nan 8.240 nan 0.000 0.558 181 Y N 3.264 123.614 120.300 0.083 0.000 2.674 181 Y HA 0.364 4.914 4.550 -0.000 0.000 0.354 181 Y C -0.318 175.620 175.900 0.063 0.000 1.089 181 Y CA -1.515 56.671 58.100 0.144 0.000 1.444 181 Y CB -0.135 38.455 38.460 0.216 0.000 1.187 181 Y HN 0.145 nan 8.280 nan 0.000 0.523 182 D N 9.194 129.373 120.400 -0.369 0.000 2.454 182 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 182 D C -2.163 173.812 176.300 -0.541 0.000 1.081 182 D CA -2.377 51.387 54.000 -0.393 0.000 0.864 182 D CB 1.598 42.263 40.800 -0.225 0.000 1.040 182 D HN 0.357 nan 8.370 nan 0.000 0.517 183 P HA -0.031 nan 4.420 nan 0.000 0.261 183 P C 0.186 177.376 177.300 -0.183 0.000 1.297 183 P CA 0.416 63.228 63.100 -0.479 0.000 0.757 183 P CB 0.148 31.627 31.700 -0.368 0.000 1.149 184 K N -0.677 119.625 120.400 -0.163 0.000 2.438 184 K HA 0.225 4.545 4.320 -0.000 0.000 0.206 184 K C 1.391 177.956 176.600 -0.058 0.000 1.081 184 K CA -0.136 56.097 56.287 -0.089 0.000 1.053 184 K CB 0.833 33.275 32.500 -0.097 0.000 0.908 184 K HN 0.035 nan 8.250 nan 0.000 0.556 185 R N 0.745 121.206 120.500 -0.065 0.000 2.543 185 R HA 0.201 4.541 4.340 -0.000 0.000 0.323 185 R C -0.635 175.686 176.300 0.036 0.000 1.002 185 R CA -0.187 55.889 56.100 -0.040 0.000 1.106 185 R CB 0.567 30.809 30.300 -0.097 0.000 1.280 185 R HN -0.090 nan 8.270 nan 0.000 0.549 186 L N 1.552 122.835 121.223 0.101 0.000 2.316 186 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 186 L C -1.655 175.337 176.870 0.204 0.000 1.006 186 L CA -0.713 54.255 54.840 0.214 0.000 0.836 186 L CB 1.170 43.441 42.059 0.354 0.000 1.221 186 L HN -0.124 nan 8.230 nan 0.000 0.418 187 L N 4.911 126.256 121.223 0.203 0.000 2.381 187 L HA 0.737 5.077 4.340 -0.000 0.000 0.274 187 L C 0.536 177.489 176.870 0.138 0.000 0.988 187 L CA -0.292 54.672 54.840 0.205 0.000 0.824 187 L CB 1.995 44.248 42.059 0.324 0.000 1.263 187 L HN 0.670 nan 8.230 nan 0.000 0.410 188 G N 2.320 111.188 108.800 0.114 0.000 2.333 188 G HA2 0.462 4.422 3.960 -0.000 0.000 0.290 188 G HA3 0.462 4.422 3.960 -0.000 0.000 0.290 188 G C -0.273 174.496 174.900 -0.218 0.000 1.150 188 G CA -0.394 44.730 45.100 0.039 0.000 0.895 188 G HN 0.355 nan 8.290 nan 0.000 0.444 189 V N 3.368 123.087 119.914 -0.326 0.000 2.397 189 V HA 0.131 4.251 4.120 -0.000 0.000 0.262 189 V C 1.421 177.128 176.094 -0.645 0.000 1.047 189 V CA 0.706 62.652 62.300 -0.591 0.000 1.003 189 V CB 0.267 31.878 31.823 -0.354 0.000 1.037 189 V HN 0.943 nan 8.190 nan 0.000 0.480 190 T N 1.014 115.167 114.554 -0.667 0.000 3.044 190 T HA 0.086 4.436 4.350 -0.000 0.000 0.260 190 T C 1.435 175.924 174.700 -0.352 0.000 1.019 190 T CA -0.053 61.642 62.100 -0.675 0.000 0.921 190 T CB -0.009 68.596 68.868 -0.438 0.000 1.053 190 T HN 0.378 nan 8.240 nan 0.000 0.533 191 M N 1.372 120.767 119.600 -0.342 0.000 2.116 191 M HA -0.050 4.430 4.480 -0.000 0.000 0.255 191 M C 1.783 178.047 176.300 -0.060 0.000 1.075 191 M CA 1.478 56.685 55.300 -0.155 0.000 1.087 191 M CB -0.735 31.808 32.600 -0.095 0.000 1.340 191 M HN 0.354 nan 8.290 nan 0.000 0.402 192 L N 0.222 121.427 121.223 -0.030 0.000 2.127 192 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 192 L C 1.645 178.518 176.870 0.005 0.000 1.089 192 L CA 2.007 56.866 54.840 0.032 0.000 0.757 192 L CB -1.048 41.061 42.059 0.084 0.000 0.899 192 L HN 0.362 nan 8.230 nan 0.000 0.434 193 D N -1.106 119.305 120.400 0.017 0.000 2.144 193 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 193 D C 2.301 178.568 176.300 -0.055 0.000 0.978 193 D CA 1.484 55.480 54.000 -0.006 0.000 0.833 193 D CB -0.063 40.755 40.800 0.030 0.000 0.961 193 D HN 0.298 nan 8.370 nan 0.000 0.470 194 V N 0.855 120.742 119.914 -0.044 0.000 2.307 194 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 194 V C 2.724 178.787 176.094 -0.052 0.000 1.045 194 V CA 0.922 63.201 62.300 -0.036 0.000 1.024 194 V CB -0.467 31.350 31.823 -0.010 0.000 0.651 194 V HN 0.031 nan 8.190 nan 0.000 0.449 195 V N 0.026 119.921 119.914 -0.032 0.000 2.282 195 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 195 V C 2.621 178.607 176.094 -0.180 0.000 1.057 195 V CA 2.346 64.633 62.300 -0.021 0.000 1.032 195 V CB -0.791 31.084 31.823 0.087 0.000 0.645 195 V HN 0.477 nan 8.190 nan 0.000 0.447 196 R N -0.138 120.186 120.500 -0.293 0.000 2.073 196 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 196 R C 2.482 178.275 176.300 -0.846 0.000 1.134 196 R CA 1.525 57.183 56.100 -0.737 0.000 0.952 196 R CB -0.725 29.200 30.300 -0.626 0.000 0.850 196 R HN 0.543 nan 8.270 nan 0.000 0.433 197 A N 1.848 124.436 122.820 -0.387 0.000 1.873 197 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 197 A C 1.793 179.304 177.584 -0.122 0.000 1.193 197 A CA 1.933 53.856 52.037 -0.189 0.000 0.629 197 A CB -0.653 18.300 19.000 -0.078 0.000 0.826 197 A HN 0.287 nan 8.150 nan 0.000 0.447 198 N N -0.359 118.280 118.700 -0.101 0.000 2.069 198 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 198 N C 1.779 177.273 175.510 -0.026 0.000 1.031 198 N CA 2.008 55.041 53.050 -0.028 0.000 0.852 198 N CB -0.983 37.499 38.487 -0.008 0.000 1.018 198 N HN 0.535 nan 8.380 nan 0.000 0.423 199 T N 1.099 115.578 114.554 -0.125 0.000 2.708 199 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 199 T C 1.534 176.314 174.700 0.135 0.000 1.037 199 T CA 0.885 62.951 62.100 -0.057 0.000 1.146 199 T CB -0.264 68.507 68.868 -0.162 0.000 0.865 199 T HN 0.096 nan 8.240 nan 0.000 0.435 200 F N 0.914 120.879 119.950 0.025 0.000 2.206 200 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 200 F C 2.481 178.319 175.800 0.063 0.000 1.090 200 F CA -0.537 57.481 58.000 0.030 0.000 1.323 200 F CB -1.535 37.446 39.000 -0.032 0.000 1.028 200 F HN -0.015 nan 8.300 nan 0.000 0.492 201 V N 0.195 120.241 119.914 0.219 0.000 2.427 201 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 201 V C 2.641 178.871 176.094 0.225 0.000 1.051 201 V CA 1.597 64.016 62.300 0.199 0.000 1.048 201 V CB -1.289 30.633 31.823 0.164 0.000 0.666 201 V HN 0.324 nan 8.190 nan 0.000 0.456 202 A N -0.173 122.750 122.820 0.171 0.000 1.933 202 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 202 A C 2.142 179.811 177.584 0.143 0.000 1.175 202 A CA 1.848 53.969 52.037 0.139 0.000 0.628 202 A CB -0.407 18.652 19.000 0.100 0.000 0.814 202 A HN 0.651 nan 8.150 nan 0.000 0.444 203 E N -0.328 119.975 120.200 0.172 0.000 2.051 203 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 203 E C 1.956 178.639 176.600 0.139 0.000 0.991 203 E CA 1.351 57.841 56.400 0.150 0.000 0.799 203 E CB -0.375 29.432 29.700 0.178 0.000 0.748 203 E HN 0.379 nan 8.360 nan 0.000 0.449 204 V N 1.541 121.566 119.914 0.186 0.000 2.407 204 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 204 V C 2.130 178.322 176.094 0.163 0.000 1.055 204 V CA 1.413 63.820 62.300 0.178 0.000 1.049 204 V CB -0.323 31.654 31.823 0.256 0.000 0.662 204 V HN 0.259 nan 8.190 nan 0.000 0.455 205 L N 0.123 121.453 121.223 0.178 0.000 2.591 205 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 205 L C 1.731 178.642 176.870 0.070 0.000 1.133 205 L CA 0.764 55.675 54.840 0.118 0.000 0.880 205 L CB -0.566 41.565 42.059 0.121 0.000 1.033 205 L HN 0.533 nan 8.230 nan 0.000 0.450 206 G N 0.732 109.576 108.800 0.074 0.000 2.179 206 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 206 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 206 G C 0.193 175.121 174.900 0.046 0.000 1.010 206 G CA 0.229 45.359 45.100 0.050 0.000 0.736 206 G HN 0.253 nan 8.290 nan 0.000 0.513 207 L N -0.608 120.650 121.223 0.059 0.000 2.376 207 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 207 L C 0.256 177.157 176.870 0.051 0.000 1.035 207 L CA -1.007 53.862 54.840 0.050 0.000 0.800 207 L CB 0.863 42.954 42.059 0.053 0.000 1.290 207 L HN 0.100 nan 8.230 nan 0.000 0.462 208 D N 1.538 121.963 120.400 0.042 0.000 2.313 208 D HA 0.136 4.776 4.640 -0.000 0.000 0.239 208 D C -1.680 174.646 176.300 0.043 0.000 1.142 208 D CA -1.805 52.218 54.000 0.039 0.000 0.847 208 D CB 1.902 42.720 40.800 0.031 0.000 1.082 208 D HN 0.202 nan 8.370 nan 0.000 0.480 209 P HA -0.202 nan 4.420 nan 0.000 0.218 209 P C 1.139 178.464 177.300 0.042 0.000 1.150 209 P CA 0.982 64.107 63.100 0.043 0.000 0.841 209 P CB 0.363 32.081 31.700 0.030 0.000 0.784 210 R N -0.379 120.146 120.500 0.041 0.000 2.152 210 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 210 R C 1.371 177.695 176.300 0.041 0.000 1.117 210 R CA 1.177 57.305 56.100 0.046 0.000 0.981 210 R CB -0.358 29.968 30.300 0.043 0.000 0.870 210 R HN 0.240 nan 8.270 nan 0.000 0.451 211 D N -0.270 120.153 120.400 0.038 0.000 2.328 211 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 211 D C -0.267 176.056 176.300 0.039 0.000 1.072 211 D CA 0.355 54.375 54.000 0.034 0.000 0.850 211 D CB 0.637 41.455 40.800 0.029 0.000 0.922 211 D HN -0.072 nan 8.370 nan 0.000 0.516 212 V N 0.684 120.626 119.914 0.046 0.000 2.581 212 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 212 V C -0.622 175.501 176.094 0.049 0.000 1.041 212 V CA -0.785 61.548 62.300 0.055 0.000 0.907 212 V CB 2.508 34.373 31.823 0.071 0.000 0.994 212 V HN -0.123 nan 8.190 nan 0.000 0.442 213 D N 2.336 122.768 120.400 0.052 0.000 2.964 213 D HA 0.629 5.269 4.640 -0.000 0.000 0.234 213 D C -1.519 174.813 176.300 0.053 0.000 1.223 213 D CA -0.196 53.831 54.000 0.044 0.000 0.889 213 D CB 2.148 42.969 40.800 0.034 0.000 1.609 213 D HN 0.288 nan 8.370 nan 0.000 0.523 214 V N 5.336 125.276 119.914 0.044 0.000 2.443 214 V HA 0.524 4.644 4.120 -0.000 0.000 0.293 214 V C -2.140 173.976 176.094 0.037 0.000 1.021 214 V CA -1.442 60.888 62.300 0.049 0.000 0.848 214 V CB 1.685 33.532 31.823 0.039 0.000 0.998 214 V HN 0.521 nan 8.190 nan 0.000 0.424 215 P HA 0.298 nan 4.420 nan 0.000 0.276 215 P C -0.941 176.384 177.300 0.042 0.000 1.230 215 P CA -0.083 63.043 63.100 0.043 0.000 0.776 215 P CB 1.657 33.386 31.700 0.048 0.000 0.888 216 V N 4.284 124.218 119.914 0.033 0.000 2.482 216 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 216 V C 0.673 176.775 176.094 0.015 0.000 1.026 216 V CA -0.679 61.632 62.300 0.020 0.000 0.856 216 V CB 1.709 33.530 31.823 -0.003 0.000 1.001 216 V HN 0.515 nan 8.190 nan 0.000 0.424 217 V N 2.130 122.056 119.914 0.021 0.000 3.204 217 V HA 1.140 5.260 4.120 -0.000 0.000 0.316 217 V C 0.641 176.610 176.094 -0.210 0.000 1.160 217 V CA 0.322 62.610 62.300 -0.019 0.000 1.044 217 V CB 1.283 33.216 31.823 0.182 0.000 1.136 217 V HN 1.587 nan 8.190 nan 0.000 0.455 218 G N 0.316 108.656 108.800 -0.767 0.000 2.936 218 G HA2 0.268 4.228 3.960 -0.000 0.000 0.237 218 G HA3 0.268 4.228 3.960 -0.000 0.000 0.237 218 G C 0.405 174.976 174.900 -0.547 0.000 1.403 218 G CA 0.033 44.523 45.100 -1.016 0.000 1.011 218 G HN 2.098 nan 8.290 nan 0.000 0.568 219 G N -2.305 106.336 108.800 -0.265 0.000 3.217 219 G HA2 0.594 4.554 3.960 -0.000 0.000 0.213 219 G HA3 0.594 4.554 3.960 -0.000 0.000 0.213 219 G C 0.058 174.822 174.900 -0.227 0.000 1.294 219 G CA 0.755 45.674 45.100 -0.301 0.000 0.987 219 G HN 1.090 nan 8.290 nan 0.000 0.584 220 H N -0.950 117.874 119.070 -0.410 0.000 2.785 220 H HA 0.581 5.137 4.556 -0.000 0.000 0.268 220 H C 0.066 175.273 175.328 -0.203 0.000 1.153 220 H CA 0.150 56.023 56.048 -0.291 0.000 1.111 220 H CB 0.491 30.050 29.762 -0.337 0.000 1.633 220 H HN 0.514 nan 8.280 nan 0.000 0.576 221 A N -0.065 122.652 122.820 -0.172 0.000 2.398 221 A HA 0.557 4.877 4.320 -0.000 0.000 0.301 221 A C 0.836 178.348 177.584 -0.120 0.000 1.041 221 A CA 0.003 51.932 52.037 -0.179 0.000 0.711 221 A CB 0.995 19.892 19.000 -0.170 0.000 1.240 221 A HN 0.495 nan 8.150 nan 0.000 0.420 222 G N 0.666 109.403 108.800 -0.106 0.000 2.684 222 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.332 222 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.332 222 G C 1.357 176.220 174.900 -0.060 0.000 1.306 222 G CA 1.956 47.011 45.100 -0.075 0.000 1.002 222 G HN 2.232 nan 8.290 nan 0.000 0.545 223 V N -1.760 118.123 119.914 -0.051 0.000 3.186 223 V HA 0.119 4.239 4.120 -0.000 0.000 0.270 223 V C 2.367 178.438 176.094 -0.040 0.000 1.149 223 V CA 3.051 65.326 62.300 -0.043 0.000 1.160 223 V CB -0.644 31.156 31.823 -0.038 0.000 0.758 223 V HN 0.976 nan 8.190 nan 0.000 0.516 224 T N 0.118 114.642 114.554 -0.051 0.000 3.067 224 T HA 0.270 4.620 4.350 -0.000 0.000 0.261 224 T C 0.739 175.395 174.700 -0.072 0.000 1.110 224 T CA 0.157 62.224 62.100 -0.054 0.000 1.113 224 T CB -0.545 68.276 68.868 -0.078 0.000 0.917 224 T HN 0.550 nan 8.240 nan 0.000 0.499 225 I N 2.852 123.384 120.570 -0.063 0.000 2.363 225 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 225 I C -0.657 175.442 176.117 -0.030 0.000 1.075 225 I CA -0.464 60.806 61.300 -0.051 0.000 1.333 225 I CB 0.936 38.913 38.000 -0.037 0.000 1.415 225 I HN 0.078 nan 8.210 nan 0.000 0.502 226 L N 10.935 132.145 121.223 -0.023 0.000 2.313 226 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 226 L C -2.403 174.483 176.870 0.027 0.000 1.028 226 L CA -2.000 52.846 54.840 0.010 0.000 0.871 226 L CB 0.917 42.998 42.059 0.036 0.000 1.242 226 L HN 0.261 nan 8.230 nan 0.000 0.434 227 P HA 0.131 nan 4.420 nan 0.000 0.286 227 P C -0.547 176.787 177.300 0.056 0.000 1.321 227 P CA -0.204 62.915 63.100 0.031 0.000 0.790 227 P CB 0.682 32.390 31.700 0.013 0.000 0.897 228 L N 5.166 126.429 121.223 0.067 0.000 2.415 228 L HA 0.123 4.463 4.340 -0.000 0.000 0.269 228 L C 1.850 178.774 176.870 0.091 0.000 1.244 228 L CA -0.266 54.627 54.840 0.088 0.000 1.113 228 L CB -0.367 41.745 42.059 0.089 0.000 1.352 228 L HN 0.327 nan 8.230 nan 0.000 0.433 229 L N 0.747 122.018 121.223 0.081 0.000 2.362 229 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 229 L C 2.551 179.562 176.870 0.235 0.000 1.134 229 L CA 1.040 55.933 54.840 0.088 0.000 0.807 229 L CB -0.317 41.667 42.059 -0.124 0.000 0.927 229 L HN 0.749 nan 8.230 nan 0.000 0.447 230 S N -1.002 114.805 115.700 0.179 0.000 2.428 230 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 230 S C 1.638 176.318 174.600 0.133 0.000 1.014 230 S CA 0.439 58.742 58.200 0.171 0.000 0.957 230 S CB -0.158 63.120 63.200 0.130 0.000 0.784 230 S HN 0.515 nan 8.310 nan 0.000 0.499 231 Q N 1.062 120.932 119.800 0.117 0.000 2.280 231 Q HA 0.324 4.664 4.340 -0.000 0.000 0.202 231 Q C -0.419 175.634 176.000 0.088 0.000 0.903 231 Q CA -0.294 55.559 55.803 0.084 0.000 0.948 231 Q CB 0.446 29.224 28.738 0.066 0.000 1.058 231 Q HN 0.357 nan 8.270 nan 0.000 0.493 232 V N 1.698 121.693 119.914 0.135 0.000 2.999 232 V HA -0.021 4.099 4.120 -0.000 0.000 0.307 232 V C 0.332 176.478 176.094 0.088 0.000 1.084 232 V CA 0.575 62.959 62.300 0.140 0.000 1.155 232 V CB 0.891 32.872 31.823 0.263 0.000 0.975 232 V HN 0.164 nan 8.190 nan 0.000 0.490 233 K N 5.193 125.636 120.400 0.073 0.000 2.345 233 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 233 K C -2.626 174.003 176.600 0.048 0.000 0.934 233 K CA -1.647 54.666 56.287 0.044 0.000 0.801 233 K CB 2.367 34.885 32.500 0.031 0.000 1.137 233 K HN 0.430 nan 8.250 nan 0.000 0.424 234 P HA 0.183 nan 4.420 nan 0.000 0.274 234 P C -2.664 174.633 177.300 -0.006 0.000 1.246 234 P CA -1.681 61.424 63.100 0.009 0.000 0.795 234 P CB -0.168 31.533 31.700 0.001 0.000 1.006 235 P HA 0.039 nan 4.420 nan 0.000 0.260 235 P C -0.488 176.760 177.300 -0.088 0.000 1.172 235 P CA 1.236 64.316 63.100 -0.034 0.000 0.760 235 P CB 0.030 31.715 31.700 -0.026 0.000 0.773 236 S N 1.054 116.662 115.700 -0.153 0.000 2.579 236 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 236 S C -0.945 173.398 174.600 -0.428 0.000 1.141 236 S CA -0.791 57.215 58.200 -0.323 0.000 0.843 236 S CB 1.760 64.666 63.200 -0.490 0.000 1.122 236 S HN 0.430 nan 8.310 nan 0.000 0.468 237 S N 0.907 116.331 115.700 -0.459 0.000 2.478 237 S HA 0.838 5.308 4.470 -0.000 0.000 0.312 237 S C -1.169 173.178 174.600 -0.423 0.000 1.094 237 S CA -0.604 57.398 58.200 -0.330 0.000 1.081 237 S CB 0.194 63.307 63.200 -0.144 0.000 1.007 237 S HN 0.403 nan 8.310 nan 0.000 0.475 238 F N 1.342 121.292 119.950 0.001 0.000 2.523 238 F HA 0.632 5.159 4.527 -0.000 0.000 0.329 238 F C 1.210 176.999 175.800 -0.019 0.000 1.061 238 F CA -0.715 57.283 58.000 -0.003 0.000 0.967 238 F CB 1.795 40.796 39.000 0.002 0.000 1.218 238 F HN 0.751 nan 8.300 nan 0.000 0.480 239 T N -2.064 112.599 114.554 0.182 0.000 2.874 239 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 239 T C 0.829 175.554 174.700 0.042 0.000 0.994 239 T CA -0.647 61.499 62.100 0.076 0.000 1.015 239 T CB 1.346 70.240 68.868 0.045 0.000 1.028 239 T HN 0.764 nan 8.240 nan 0.000 0.523 240 Q N -0.104 119.691 119.800 -0.007 0.000 2.234 240 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 240 Q C 2.039 177.991 176.000 -0.080 0.000 0.980 240 Q CA 1.731 57.491 55.803 -0.073 0.000 0.869 240 Q CB -0.039 28.666 28.738 -0.055 0.000 0.912 240 Q HN 0.912 nan 8.270 nan 0.000 0.436 241 E N 0.287 120.471 120.200 -0.026 0.000 2.028 241 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 241 E C 1.588 178.198 176.600 0.017 0.000 0.984 241 E CA 1.212 57.606 56.400 -0.009 0.000 0.800 241 E CB 0.025 29.720 29.700 -0.008 0.000 0.758 241 E HN 0.470 nan 8.360 nan 0.000 0.448 242 E N 0.542 120.763 120.200 0.035 0.000 2.085 242 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 242 E C 2.300 178.896 176.600 -0.007 0.000 0.994 242 E CA 1.143 57.590 56.400 0.079 0.000 0.801 242 E CB -0.166 29.631 29.700 0.161 0.000 0.743 242 E HN 0.383 nan 8.360 nan 0.000 0.453 243 I N 0.816 121.321 120.570 -0.109 0.000 2.208 243 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 243 I C 2.690 178.689 176.117 -0.197 0.000 1.097 243 I CA 0.925 62.075 61.300 -0.250 0.000 1.363 243 I CB -0.205 37.585 38.000 -0.350 0.000 1.051 243 I HN 0.073 nan 8.210 nan 0.000 0.413 244 S N -0.259 115.349 115.700 -0.153 0.000 2.371 244 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 244 S C 2.100 176.731 174.600 0.051 0.000 1.029 244 S CA 1.094 59.284 58.200 -0.018 0.000 0.978 244 S CB -0.353 62.848 63.200 0.002 0.000 0.833 244 S HN 0.486 nan 8.310 nan 0.000 0.466 245 Y N 2.159 122.424 120.300 -0.059 0.000 2.070 245 Y HA -0.083 4.467 4.550 -0.000 0.000 0.279 245 Y C 1.930 177.798 175.900 -0.053 0.000 1.134 245 Y CA 1.866 59.935 58.100 -0.052 0.000 1.113 245 Y CB -0.775 37.651 38.460 -0.058 0.000 0.981 245 Y HN 0.228 nan 8.280 nan 0.000 0.487 246 L N -0.433 120.692 121.223 -0.165 0.000 2.013 246 L HA -0.314 4.026 4.340 -0.000 0.000 0.212 246 L C 2.400 179.175 176.870 -0.159 0.000 1.073 246 L CA 2.136 56.837 54.840 -0.233 0.000 0.753 246 L CB -1.136 40.821 42.059 -0.170 0.000 0.890 246 L HN 0.294 nan 8.230 nan 0.000 0.432 247 T N -0.849 113.659 114.554 -0.076 0.000 2.652 247 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 247 T C 1.479 176.165 174.700 -0.024 0.000 1.039 247 T CA 1.861 63.965 62.100 0.007 0.000 1.153 247 T CB -0.429 68.532 68.868 0.153 0.000 0.863 247 T HN 0.566 nan 8.240 nan 0.000 0.428 248 D N 0.735 121.104 120.400 -0.052 0.000 2.117 248 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 248 D C 2.226 178.449 176.300 -0.127 0.000 0.987 248 D CA 1.171 55.129 54.000 -0.071 0.000 0.829 248 D CB -0.225 40.539 40.800 -0.061 0.000 0.961 248 D HN 0.262 nan 8.370 nan 0.000 0.460 249 R N -0.278 120.068 120.500 -0.257 0.000 2.092 249 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 249 R C 2.409 178.704 176.300 -0.008 0.000 1.119 249 R CA 1.090 57.017 56.100 -0.288 0.000 0.970 249 R CB -0.234 29.658 30.300 -0.680 0.000 0.864 249 R HN 0.321 nan 8.270 nan 0.000 0.440 250 I N 0.675 121.290 120.570 0.075 0.000 2.315 250 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 250 I C 2.109 178.261 176.117 0.058 0.000 1.117 250 I CA 1.347 62.735 61.300 0.147 0.000 1.404 250 I CB -0.134 37.905 38.000 0.066 0.000 1.071 250 I HN 0.293 nan 8.210 nan 0.000 0.419 251 Q N 0.264 120.068 119.800 0.008 0.000 2.230 251 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 251 Q C 0.796 176.779 176.000 -0.029 0.000 0.963 251 Q CA 0.808 56.599 55.803 -0.020 0.000 0.866 251 Q CB 0.019 28.740 28.738 -0.029 0.000 0.931 251 Q HN 0.484 nan 8.270 nan 0.000 0.452 252 N N -0.400 118.287 118.700 -0.021 0.000 2.275 252 N HA 0.090 4.830 4.740 -0.000 0.000 0.236 252 N C 0.992 176.501 175.510 -0.001 0.000 1.154 252 N CA 0.277 53.309 53.050 -0.029 0.000 0.866 252 N CB 0.985 39.443 38.487 -0.048 0.000 1.093 252 N HN 0.214 nan 8.380 nan 0.000 0.515 253 G N 0.836 109.675 108.800 0.065 0.000 2.440 253 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 253 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 253 G C 1.513 176.460 174.900 0.078 0.000 1.154 253 G CA 1.136 46.333 45.100 0.162 0.000 0.767 253 G HN 0.361 nan 8.290 nan 0.000 0.552 254 G N 0.727 109.537 108.800 0.017 0.000 2.446 254 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 254 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 254 G C 2.052 176.944 174.900 -0.012 0.000 1.168 254 G CA 2.526 47.619 45.100 -0.012 0.000 0.771 254 G HN 0.632 nan 8.290 nan 0.000 0.551 255 T N -0.839 113.701 114.554 -0.023 0.000 2.803 255 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 255 T C 1.971 176.661 174.700 -0.017 0.000 1.052 255 T CA 1.820 63.906 62.100 -0.025 0.000 1.136 255 T CB -0.371 68.478 68.868 -0.032 0.000 0.864 255 T HN 0.475 nan 8.240 nan 0.000 0.467 256 E N 0.350 120.544 120.200 -0.011 0.000 2.118 256 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 256 E C 2.260 178.860 176.600 -0.000 0.000 0.992 256 E CA 1.334 57.727 56.400 -0.012 0.000 0.804 256 E CB -0.196 29.496 29.700 -0.013 0.000 0.741 256 E HN 0.451 nan 8.360 nan 0.000 0.458 257 V N 0.113 120.033 119.914 0.010 0.000 2.407 257 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 257 V C 2.247 178.341 176.094 -0.000 0.000 1.041 257 V CA 0.979 63.286 62.300 0.011 0.000 1.040 257 V CB -0.141 31.692 31.823 0.017 0.000 0.671 257 V HN 0.131 nan 8.190 nan 0.000 0.455 258 V N 0.178 120.087 119.914 -0.007 0.000 2.332 258 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 258 V C 2.687 178.774 176.094 -0.011 0.000 1.055 258 V CA 2.200 64.493 62.300 -0.011 0.000 1.038 258 V CB -0.574 31.238 31.823 -0.018 0.000 0.651 258 V HN 0.584 nan 8.190 nan 0.000 0.450 259 E N 0.703 120.896 120.200 -0.012 0.000 2.077 259 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 259 E C 2.174 178.769 176.600 -0.009 0.000 0.989 259 E CA 1.689 58.082 56.400 -0.012 0.000 0.800 259 E CB -0.203 29.488 29.700 -0.015 0.000 0.746 259 E HN 0.539 nan 8.360 nan 0.000 0.452 260 A N 0.637 123.453 122.820 -0.006 0.000 2.168 260 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 260 A C 1.724 179.306 177.584 -0.003 0.000 1.152 260 A CA 0.781 52.816 52.037 -0.003 0.000 0.716 260 A CB -0.080 18.921 19.000 0.000 0.000 0.794 260 A HN 0.108 nan 8.150 nan 0.000 0.465 261 K N -0.904 119.494 120.400 -0.004 0.000 2.440 261 K HA 0.452 4.772 4.320 -0.000 0.000 0.206 261 K C 0.437 177.033 176.600 -0.005 0.000 1.025 261 K CA 0.351 56.636 56.287 -0.004 0.000 1.135 261 K CB 0.252 32.750 32.500 -0.003 0.000 0.856 261 K HN 0.527 nan 8.250 nan 0.000 0.502 262 A N 1.198 124.014 122.820 -0.006 0.000 2.791 262 A HA -0.199 4.121 4.320 -0.000 0.000 0.292 262 A C 1.142 178.721 177.584 -0.008 0.000 1.487 262 A CA 0.853 52.886 52.037 -0.007 0.000 0.760 262 A CB -2.468 16.529 19.000 -0.006 0.000 1.031 262 A HN 0.736 nan 8.150 nan 0.000 0.503 263 G N -2.465 106.329 108.800 -0.010 0.000 2.186 263 G HA2 0.073 4.033 3.960 -0.000 0.000 0.266 263 G HA3 0.073 4.033 3.960 -0.000 0.000 0.266 263 G C 0.928 175.821 174.900 -0.011 0.000 0.982 263 G CA 1.361 46.454 45.100 -0.012 0.000 0.670 263 G HN 2.537 nan 8.290 nan 0.000 0.533 264 A N -0.052 122.762 122.820 -0.009 0.000 3.258 264 A HA 0.767 5.087 4.320 -0.000 0.000 0.275 264 A C 1.144 178.724 177.584 -0.008 0.000 1.452 264 A CA 0.883 52.915 52.037 -0.008 0.000 1.120 264 A CB -0.419 18.577 19.000 -0.007 0.000 1.107 264 A HN 2.337 nan 8.150 nan 0.000 0.651 265 G N -0.526 108.269 108.800 -0.009 0.000 2.316 265 G HA2 0.430 4.390 3.960 -0.000 0.000 0.468 265 G HA3 0.430 4.390 3.960 -0.000 0.000 0.468 265 G C -0.402 174.493 174.900 -0.009 0.000 1.523 265 G CA -0.211 44.884 45.100 -0.009 0.000 0.972 265 G HN 1.334 nan 8.290 nan 0.000 0.667 266 S N 0.158 115.852 115.700 -0.010 0.000 2.776 266 S HA 0.930 5.400 4.470 -0.000 0.000 0.306 266 S C 0.876 175.475 174.600 -0.002 0.000 1.114 266 S CA 0.215 58.408 58.200 -0.011 0.000 0.973 266 S CB 1.392 64.579 63.200 -0.021 0.000 1.250 266 S HN 2.463 nan 8.310 nan 0.000 0.549 267 A N 0.118 122.938 122.820 0.001 0.000 2.540 267 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 267 A C 0.767 178.361 177.584 0.017 0.000 1.061 267 A CA 0.291 52.335 52.037 0.012 0.000 0.758 267 A CB -0.606 18.405 19.000 0.017 0.000 0.991 267 A HN 0.856 nan 8.150 nan 0.000 0.502 268 T N 1.669 116.237 114.554 0.023 0.000 3.280 268 T HA 0.135 4.485 4.350 -0.000 0.000 0.256 268 T C 1.794 176.520 174.700 0.043 0.000 0.995 268 T CA 0.634 62.751 62.100 0.028 0.000 1.144 268 T CB -0.384 68.496 68.868 0.020 0.000 1.140 268 T HN 0.432 nan 8.240 nan 0.000 0.423 269 L N 1.970 123.217 121.223 0.041 0.000 2.005 269 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 269 L C 2.860 179.782 176.870 0.086 0.000 1.072 269 L CA 1.690 56.562 54.840 0.055 0.000 0.744 269 L CB -0.893 41.185 42.059 0.032 0.000 0.895 269 L HN 0.356 nan 8.230 nan 0.000 0.433 270 S N -0.204 115.533 115.700 0.062 0.000 2.400 270 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 270 S C 1.928 176.621 174.600 0.155 0.000 1.025 270 S CA 1.548 59.800 58.200 0.086 0.000 0.993 270 S CB -0.475 62.745 63.200 0.033 0.000 0.808 270 S HN 0.313 nan 8.310 nan 0.000 0.478 271 M N 2.606 122.268 119.600 0.103 0.000 2.200 271 M HA 0.322 4.802 4.480 -0.000 0.000 0.265 271 M C 2.161 178.518 176.300 0.095 0.000 1.066 271 M CA 1.114 56.468 55.300 0.091 0.000 1.127 271 M CB -1.146 31.491 32.600 0.061 0.000 1.379 271 M HN 0.345 nan 8.290 nan 0.000 0.420 272 A N -0.684 122.196 122.820 0.101 0.000 1.858 272 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 272 A C 2.188 179.838 177.584 0.109 0.000 1.190 272 A CA 1.926 54.017 52.037 0.091 0.000 0.617 272 A CB -1.538 17.514 19.000 0.087 0.000 0.827 272 A HN 0.698 nan 8.150 nan 0.000 0.443 273 Y N 0.719 121.035 120.300 0.027 0.000 2.081 273 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 273 Y C 2.615 178.536 175.900 0.035 0.000 1.163 273 Y CA 1.948 60.064 58.100 0.027 0.000 1.135 273 Y CB -0.610 37.861 38.460 0.019 0.000 0.970 273 Y HN 0.297 nan 8.280 nan 0.000 0.498 274 A N 0.606 123.450 122.820 0.039 0.000 1.972 274 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 274 A C 2.389 179.946 177.584 -0.045 0.000 1.169 274 A CA 1.864 53.867 52.037 -0.057 0.000 0.635 274 A CB -1.496 17.549 19.000 0.075 0.000 0.810 274 A HN 0.695 nan 8.150 nan 0.000 0.446 275 A N -0.565 122.258 122.820 0.005 0.000 1.873 275 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 275 A C 2.215 179.823 177.584 0.040 0.000 1.186 275 A CA 1.671 53.738 52.037 0.049 0.000 0.616 275 A CB -0.943 18.088 19.000 0.052 0.000 0.823 275 A HN 0.373 nan 8.150 nan 0.000 0.442 276 V N 0.446 120.345 119.914 -0.026 0.000 2.332 276 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 276 V C 2.568 178.605 176.094 -0.095 0.000 1.055 276 V CA 2.485 64.755 62.300 -0.051 0.000 1.038 276 V CB -0.688 31.098 31.823 -0.062 0.000 0.651 276 V HN 0.729 nan 8.190 nan 0.000 0.450 277 K N -0.595 119.692 120.400 -0.188 0.000 2.097 277 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 277 K C 2.091 178.660 176.600 -0.053 0.000 1.049 277 K CA 1.865 58.039 56.287 -0.189 0.000 0.933 277 K CB -0.288 32.002 32.500 -0.349 0.000 0.717 277 K HN 0.384 nan 8.250 nan 0.000 0.442 278 F N 1.076 120.948 119.950 -0.131 0.000 2.128 278 F HA 0.014 4.541 4.527 -0.000 0.000 0.295 278 F C 2.018 177.770 175.800 -0.079 0.000 1.100 278 F CA 1.170 59.118 58.000 -0.087 0.000 1.260 278 F CB -0.625 38.333 39.000 -0.070 0.000 1.009 278 F HN 0.094 nan 8.300 nan 0.000 0.476 279 A N 0.112 122.895 122.820 -0.062 0.000 1.873 279 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 279 A C 1.943 179.396 177.584 -0.218 0.000 1.193 279 A CA 2.271 54.221 52.037 -0.146 0.000 0.629 279 A CB -1.503 17.477 19.000 -0.034 0.000 0.826 279 A HN 0.532 nan 8.150 nan 0.000 0.447 280 D N -0.459 119.847 120.400 -0.157 0.000 2.190 280 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 280 D C 1.863 178.045 176.300 -0.197 0.000 0.992 280 D CA 1.672 55.584 54.000 -0.147 0.000 0.854 280 D CB -0.147 40.593 40.800 -0.100 0.000 0.936 280 D HN 0.386 nan 8.370 nan 0.000 0.462 281 A N -0.643 122.024 122.820 -0.255 0.000 1.968 281 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 281 A C 2.479 179.857 177.584 -0.344 0.000 1.169 281 A CA 1.143 53.017 52.037 -0.272 0.000 0.638 281 A CB -0.777 18.053 19.000 -0.284 0.000 0.812 281 A HN 0.511 nan 8.150 nan 0.000 0.446 282 C N -0.727 118.295 119.300 -0.463 0.000 2.446 282 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 282 C C 2.617 177.369 174.990 -0.398 0.000 1.275 282 C CA 0.787 59.548 59.018 -0.428 0.000 1.727 282 C CB -1.390 26.085 27.740 -0.442 0.000 2.010 282 C HN 0.618 nan 8.230 nan 0.000 0.486 283 L N 0.377 121.349 121.223 -0.418 0.000 1.994 283 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 283 L C 2.878 179.444 176.870 -0.507 0.000 1.071 283 L CA 1.608 56.077 54.840 -0.619 0.000 0.745 283 L CB -0.747 41.057 42.059 -0.427 0.000 0.892 283 L HN 0.322 nan 8.230 nan 0.000 0.431 284 R N -0.030 120.316 120.500 -0.258 0.000 2.117 284 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 284 R C 2.337 178.554 176.300 -0.137 0.000 1.143 284 R CA 1.275 57.295 56.100 -0.132 0.000 0.968 284 R CB -0.777 29.469 30.300 -0.089 0.000 0.863 284 R HN 0.482 nan 8.270 nan 0.000 0.444 285 G N 1.246 109.931 108.800 -0.192 0.000 2.433 285 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 285 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 285 G C 1.429 176.242 174.900 -0.146 0.000 1.186 285 G CA 0.538 45.547 45.100 -0.150 0.000 0.779 285 G HN 0.138 nan 8.290 nan 0.000 0.543 286 L N -0.042 121.017 121.223 -0.274 0.000 2.042 286 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 286 L C 2.908 179.809 176.870 0.051 0.000 1.076 286 L CA 1.437 56.136 54.840 -0.236 0.000 0.749 286 L CB -0.391 41.254 42.059 -0.690 0.000 0.893 286 L HN 0.215 nan 8.230 nan 0.000 0.432 287 R N 0.052 120.609 120.500 0.095 0.000 2.200 287 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 287 R C 1.460 177.847 176.300 0.144 0.000 1.127 287 R CA 1.309 57.615 56.100 0.343 0.000 0.989 287 R CB -0.023 30.437 30.300 0.267 0.000 0.869 287 R HN 0.491 nan 8.270 nan 0.000 0.459 288 G N -0.308 108.529 108.800 0.061 0.000 2.253 288 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 288 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 288 G C -0.484 174.425 174.900 0.014 0.000 0.997 288 G CA -0.037 45.083 45.100 0.033 0.000 0.640 288 G HN 0.453 nan 8.290 nan 0.000 0.496 289 D N 1.386 121.793 120.400 0.011 0.000 2.515 289 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 289 D C 0.800 177.098 176.300 -0.003 0.000 1.157 289 D CA 1.475 55.476 54.000 0.003 0.000 0.871 289 D CB 0.826 41.622 40.800 -0.006 0.000 1.200 289 D HN 0.850 nan 8.370 nan 0.000 0.466 290 A N 0.441 123.263 122.820 0.003 0.000 2.299 290 A HA 0.712 5.032 4.320 -0.000 0.000 0.332 290 A C 1.274 178.865 177.584 0.011 0.000 1.131 290 A CA -0.142 51.899 52.037 0.008 0.000 0.844 290 A CB 1.183 20.190 19.000 0.012 0.000 1.251 290 A HN 0.903 nan 8.150 nan 0.000 0.486 291 G N -1.085 107.730 108.800 0.025 0.000 2.184 291 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.264 291 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.264 291 G C 0.314 175.230 174.900 0.027 0.000 0.975 291 G CA 0.261 45.379 45.100 0.030 0.000 0.642 291 G HN 1.509 nan 8.290 nan 0.000 0.536 292 V N 1.836 121.759 119.914 0.015 0.000 2.416 292 V HA 0.327 4.447 4.120 -0.000 0.000 0.267 292 V C 0.765 176.880 176.094 0.035 0.000 1.007 292 V CA 0.789 63.089 62.300 0.001 0.000 1.102 292 V CB 0.103 31.903 31.823 -0.039 0.000 1.035 292 V HN 0.349 nan 8.190 nan 0.000 0.473 293 I N 5.104 125.701 120.570 0.046 0.000 2.447 293 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 293 I C -0.280 175.886 176.117 0.082 0.000 1.023 293 I CA -0.398 60.956 61.300 0.089 0.000 1.083 293 I CB 1.900 39.934 38.000 0.058 0.000 1.245 293 I HN 0.444 nan 8.210 nan 0.000 0.434 294 E N 4.174 124.455 120.200 0.134 0.000 2.367 294 E HA 0.393 4.743 4.350 -0.000 0.000 0.273 294 E C -1.360 175.360 176.600 0.201 0.000 0.903 294 E CA -0.580 55.923 56.400 0.172 0.000 0.764 294 E CB 2.554 32.412 29.700 0.263 0.000 1.252 294 E HN 0.480 nan 8.360 nan 0.000 0.446 295 C N 1.337 120.723 119.300 0.143 0.000 2.605 295 C HA 0.854 5.314 4.460 -0.000 0.000 0.404 295 C C 0.517 175.541 174.990 0.057 0.000 1.284 295 C CA -0.148 58.931 59.018 0.102 0.000 2.199 295 C CB -0.271 27.498 27.740 0.049 0.000 2.647 295 C HN 0.701 nan 8.230 nan 0.000 0.604 296 A N 1.618 124.469 122.820 0.053 0.000 2.608 296 A HA 0.644 4.963 4.320 -0.000 0.000 0.292 296 A C -1.307 176.323 177.584 0.078 0.000 1.066 296 A CA -0.449 51.570 52.037 -0.029 0.000 0.676 296 A CB 0.522 19.553 19.000 0.050 0.000 1.277 296 A HN 0.670 nan 8.150 nan 0.000 0.413 297 F N 2.438 122.321 119.950 -0.111 0.000 2.404 297 F HA 0.524 5.051 4.527 -0.000 0.000 0.359 297 F C 0.346 176.205 175.800 0.099 0.000 1.134 297 F CA 0.171 58.156 58.000 -0.026 0.000 1.160 297 F CB 0.821 39.769 39.000 -0.088 0.000 1.186 297 F HN 0.754 nan 8.300 nan 0.000 0.526 298 V N 1.631 121.464 119.914 -0.135 0.000 3.105 298 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 298 V C -0.313 175.780 176.094 -0.003 0.000 1.287 298 V CA -1.084 61.231 62.300 0.025 0.000 1.066 298 V CB 1.190 33.052 31.823 0.064 0.000 1.105 298 V HN 0.527 nan 8.190 nan 0.000 0.462 299 S N 1.586 117.304 115.700 0.031 0.000 2.443 299 S HA 0.572 5.042 4.470 -0.000 0.000 0.284 299 S C 0.048 174.522 174.600 -0.210 0.000 1.206 299 S CA 0.397 58.411 58.200 -0.311 0.000 1.074 299 S CB -0.942 62.136 63.200 -0.204 0.000 0.963 299 S HN 1.952 nan 8.310 nan 0.000 0.501 300 S N 4.208 119.769 115.700 -0.232 0.000 2.661 300 S HA 0.559 5.029 4.470 -0.000 0.000 0.285 300 S C -0.362 174.148 174.600 -0.149 0.000 1.138 300 S CA -0.815 57.306 58.200 -0.132 0.000 0.855 300 S CB 1.651 64.826 63.200 -0.042 0.000 1.136 300 S HN 0.664 nan 8.310 nan 0.000 0.484 301 Q N 0.641 120.370 119.800 -0.119 0.000 2.159 301 Q HA 0.270 4.610 4.340 -0.000 0.000 0.217 301 Q C 1.382 177.307 176.000 -0.124 0.000 0.818 301 Q CA -0.054 55.679 55.803 -0.116 0.000 1.008 301 Q CB -0.317 28.365 28.738 -0.093 0.000 1.148 301 Q HN 0.517 nan 8.270 nan 0.000 0.491 302 V N 1.518 121.347 119.914 -0.143 0.000 2.469 302 V HA -0.147 3.973 4.120 -0.000 0.000 0.251 302 V C 1.496 177.431 176.094 -0.265 0.000 1.064 302 V CA 2.202 64.394 62.300 -0.180 0.000 1.066 302 V CB -0.824 30.886 31.823 -0.189 0.000 0.667 302 V HN 0.616 nan 8.190 nan 0.000 0.461 303 T N -4.296 110.075 114.554 -0.306 0.000 2.716 303 T HA 0.337 4.687 4.350 -0.000 0.000 0.286 303 T C 0.288 174.891 174.700 -0.162 0.000 1.052 303 T CA -0.653 61.277 62.100 -0.282 0.000 1.024 303 T CB 1.756 70.349 68.868 -0.459 0.000 1.349 303 T HN -0.017 nan 8.240 nan 0.000 0.525 304 E N 0.014 120.148 120.200 -0.109 0.000 2.526 304 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 304 E C -0.227 176.354 176.600 -0.032 0.000 1.091 304 E CA 0.162 56.527 56.400 -0.059 0.000 0.880 304 E CB -0.440 29.239 29.700 -0.034 0.000 0.873 304 E HN 0.339 nan 8.360 nan 0.000 0.527 305 L N 1.793 122.996 121.223 -0.033 0.000 2.295 305 L HA 0.197 4.537 4.340 -0.000 0.000 0.285 305 L C -1.228 175.630 176.870 -0.020 0.000 1.035 305 L CA -1.910 52.953 54.840 0.039 0.000 0.806 305 L CB 1.257 43.412 42.059 0.160 0.000 1.214 305 L HN -0.217 nan 8.230 nan 0.000 0.426 306 P HA -0.106 nan 4.420 nan 0.000 0.225 306 P C -0.286 176.596 177.300 -0.698 0.000 1.148 306 P CA 1.234 64.154 63.100 -0.299 0.000 0.779 306 P CB 0.196 31.782 31.700 -0.191 0.000 0.780 307 F N -1.272 118.658 119.950 -0.033 0.000 2.578 307 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 307 F C -0.209 175.425 175.800 -0.277 0.000 1.094 307 F CA -0.939 56.896 58.000 -0.273 0.000 0.923 307 F CB 1.810 40.583 39.000 -0.380 0.000 1.230 307 F HN -0.276 nan 8.300 nan 0.000 0.450 308 F N 1.040 120.652 119.950 -0.563 0.000 2.741 308 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 308 F C -1.531 174.183 175.800 -0.142 0.000 1.149 308 F CA -0.965 56.903 58.000 -0.221 0.000 0.930 308 F CB 1.252 40.231 39.000 -0.035 0.000 1.312 308 F HN 0.598 nan 8.300 nan 0.000 0.450 309 A N 2.446 125.152 122.820 -0.190 0.000 2.305 309 A HA 0.872 5.192 4.320 -0.000 0.000 0.322 309 A C -0.798 176.865 177.584 0.131 0.000 1.187 309 A CA 0.440 52.498 52.037 0.035 0.000 0.825 309 A CB 0.882 19.906 19.000 0.040 0.000 1.164 309 A HN 1.450 nan 8.150 nan 0.000 0.498 310 S N 1.566 117.373 115.700 0.179 0.000 2.683 310 S HA 0.508 4.978 4.470 -0.000 0.000 0.269 310 S C -1.154 173.560 174.600 0.191 0.000 1.165 310 S CA -1.070 57.260 58.200 0.217 0.000 0.840 310 S CB 0.397 63.769 63.200 0.285 0.000 1.169 310 S HN 0.656 nan 8.310 nan 0.000 0.490 311 K N 0.799 121.328 120.400 0.214 0.000 2.350 311 K HA 0.555 4.875 4.320 -0.000 0.000 0.279 311 K C -0.343 176.502 176.600 0.408 0.000 1.027 311 K CA -0.373 56.059 56.287 0.242 0.000 0.969 311 K CB 0.940 33.511 32.500 0.118 0.000 0.954 311 K HN 0.798 nan 8.250 nan 0.000 0.474 312 V N -0.193 119.924 119.914 0.339 0.000 2.808 312 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 312 V C -0.785 175.451 176.094 0.237 0.000 1.099 312 V CA -1.224 61.220 62.300 0.240 0.000 0.920 312 V CB 1.789 33.696 31.823 0.139 0.000 1.014 312 V HN 0.794 nan 8.190 nan 0.000 0.425 313 R N 3.440 124.036 120.500 0.160 0.000 2.308 313 R HA 0.712 5.052 4.340 -0.000 0.000 0.305 313 R C -1.108 175.209 176.300 0.030 0.000 1.053 313 R CA -0.623 55.560 56.100 0.139 0.000 0.957 313 R CB 1.109 31.486 30.300 0.129 0.000 1.022 313 R HN 0.892 nan 8.270 nan 0.000 0.461 314 L N 4.001 125.226 121.223 0.003 0.000 2.296 314 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 314 L C 0.636 177.468 176.870 -0.063 0.000 1.023 314 L CA -0.514 54.292 54.840 -0.055 0.000 0.812 314 L CB 1.857 43.844 42.059 -0.120 0.000 1.223 314 L HN 0.866 nan 8.230 nan 0.000 0.421 315 G N 1.815 110.574 108.800 -0.067 0.000 3.247 315 G HA2 0.368 4.328 3.960 -0.000 0.000 0.226 315 G HA3 0.368 4.328 3.960 -0.000 0.000 0.226 315 G C 0.436 175.295 174.900 -0.068 0.000 1.220 315 G CA -0.531 44.534 45.100 -0.058 0.000 0.875 315 G HN 0.562 nan 8.290 nan 0.000 0.606 316 R N -0.178 120.297 120.500 -0.041 0.000 2.148 316 R HA 0.021 4.361 4.340 -0.000 0.000 0.227 316 R C 0.865 177.143 176.300 -0.036 0.000 1.103 316 R CA 1.038 57.123 56.100 -0.025 0.000 0.983 316 R CB 0.080 30.379 30.300 -0.001 0.000 0.874 316 R HN 0.281 nan 8.270 nan 0.000 0.451 317 N N -0.410 118.262 118.700 -0.046 0.000 2.234 317 N HA 0.123 4.863 4.740 -0.000 0.000 0.227 317 N C 0.550 176.021 175.510 -0.065 0.000 1.151 317 N CA 0.749 53.768 53.050 -0.052 0.000 0.865 317 N CB 1.695 40.153 38.487 -0.049 0.000 1.066 317 N HN 0.313 nan 8.380 nan 0.000 0.515 318 G N 1.754 110.510 108.800 -0.073 0.000 2.669 318 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.250 318 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.250 318 G C -0.249 174.615 174.900 -0.060 0.000 1.247 318 G CA -0.539 44.516 45.100 -0.074 0.000 0.958 318 G HN 0.194 nan 8.290 nan 0.000 0.559 319 I N 2.804 123.346 120.570 -0.046 0.000 2.576 319 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 319 I C 1.418 177.496 176.117 -0.065 0.000 1.126 319 I CA 0.177 61.451 61.300 -0.043 0.000 1.362 319 I CB 0.671 38.651 38.000 -0.033 0.000 1.419 319 I HN 0.459 nan 8.210 nan 0.000 0.533 320 E N 5.157 125.315 120.200 -0.070 0.000 2.250 320 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 320 E C 0.402 176.929 176.600 -0.122 0.000 0.986 320 E CA 0.526 56.878 56.400 -0.080 0.000 0.849 320 E CB 0.528 30.192 29.700 -0.060 0.000 0.797 320 E HN 0.728 nan 8.360 nan 0.000 0.482 321 E N -0.367 119.729 120.200 -0.174 0.000 2.400 321 E HA 0.225 4.575 4.350 -0.000 0.000 0.285 321 E C -1.746 174.638 176.600 -0.359 0.000 1.005 321 E CA -0.310 55.915 56.400 -0.292 0.000 0.816 321 E CB 1.936 31.380 29.700 -0.427 0.000 1.220 321 E HN -0.222 nan 8.360 nan 0.000 0.426 322 V N 4.681 124.416 119.914 -0.298 0.000 2.313 322 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 322 V C -0.663 175.318 176.094 -0.188 0.000 1.017 322 V CA -0.582 61.606 62.300 -0.185 0.000 0.823 322 V CB -0.051 31.723 31.823 -0.082 0.000 1.010 322 V HN 0.558 nan 8.190 nan 0.000 0.443 323 Y N 2.231 122.548 120.300 0.027 0.000 2.385 323 Y HA 0.297 4.846 4.550 -0.000 0.000 0.346 323 Y C 1.368 177.285 175.900 0.030 0.000 1.270 323 Y CA 0.160 58.277 58.100 0.027 0.000 1.472 323 Y CB 0.554 39.036 38.460 0.037 0.000 1.354 323 Y HN 0.695 nan 8.280 nan 0.000 0.611 324 S N 0.445 116.269 115.700 0.207 0.000 2.654 324 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 324 S C 0.838 175.510 174.600 0.120 0.000 1.180 324 S CA -0.884 57.381 58.200 0.109 0.000 1.021 324 S CB 0.773 64.012 63.200 0.066 0.000 1.018 324 S HN 0.684 nan 8.310 nan 0.000 0.532 325 L N 1.539 122.817 121.223 0.090 0.000 2.081 325 L HA 0.067 4.407 4.340 -0.000 0.000 0.212 325 L C 1.745 178.666 176.870 0.085 0.000 1.080 325 L CA 1.338 56.244 54.840 0.110 0.000 0.754 325 L CB -1.817 40.302 42.059 0.100 0.000 0.893 325 L HN 1.183 nan 8.230 nan 0.000 0.433 326 G N -0.494 108.344 108.800 0.064 0.000 2.587 326 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 326 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 326 G C -2.558 172.371 174.900 0.047 0.000 1.327 326 G CA -0.399 44.732 45.100 0.051 0.000 0.898 326 G HN 0.136 nan 8.290 nan 0.000 0.551 327 P HA 0.545 nan 4.420 nan 0.000 0.276 327 P C -0.937 176.397 177.300 0.057 0.000 1.264 327 P CA 0.041 63.168 63.100 0.045 0.000 0.769 327 P CB 0.981 32.704 31.700 0.039 0.000 0.840 328 L N 4.014 125.273 121.223 0.059 0.000 2.346 328 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 328 L C 0.857 177.772 176.870 0.074 0.000 1.007 328 L CA -0.625 54.259 54.840 0.073 0.000 0.818 328 L CB 1.289 43.391 42.059 0.071 0.000 1.284 328 L HN 0.370 nan 8.230 nan 0.000 0.424 329 N N 0.293 119.051 118.700 0.096 0.000 2.364 329 N HA 0.128 4.868 4.740 -0.000 0.000 0.264 329 N C 0.690 176.264 175.510 0.107 0.000 1.263 329 N CA -0.511 52.599 53.050 0.100 0.000 0.959 329 N CB 0.457 39.015 38.487 0.117 0.000 1.204 329 N HN 0.554 nan 8.380 nan 0.000 0.550 330 E N -0.468 119.796 120.200 0.107 0.000 2.049 330 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 330 E C 1.435 178.110 176.600 0.126 0.000 1.007 330 E CA 1.459 57.919 56.400 0.100 0.000 0.809 330 E CB -0.463 29.295 29.700 0.096 0.000 0.749 330 E HN 0.707 nan 8.360 nan 0.000 0.450 331 Y N 1.757 122.078 120.300 0.035 0.000 2.081 331 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 331 Y C 2.177 178.098 175.900 0.034 0.000 1.163 331 Y CA 2.531 60.650 58.100 0.032 0.000 1.135 331 Y CB -0.215 38.265 38.460 0.033 0.000 0.970 331 Y HN 0.139 nan 8.280 nan 0.000 0.498 332 E N -0.582 119.700 120.200 0.137 0.000 2.106 332 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 332 E C 2.303 178.911 176.600 0.012 0.000 0.984 332 E CA 1.035 57.468 56.400 0.055 0.000 0.806 332 E CB -0.197 29.575 29.700 0.121 0.000 0.750 332 E HN 0.455 nan 8.360 nan 0.000 0.458 333 R N 0.286 120.802 120.500 0.028 0.000 2.148 333 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 333 R C 2.111 178.406 176.300 -0.010 0.000 1.103 333 R CA 0.643 56.755 56.100 0.019 0.000 0.983 333 R CB 0.029 30.346 30.300 0.027 0.000 0.874 333 R HN 0.168 nan 8.270 nan 0.000 0.451 334 I N -0.485 120.057 120.570 -0.047 0.000 2.500 334 I HA -0.066 4.104 4.170 -0.000 0.000 0.252 334 I C 2.309 178.358 176.117 -0.113 0.000 1.142 334 I CA 1.161 62.416 61.300 -0.076 0.000 1.451 334 I CB -1.294 36.645 38.000 -0.102 0.000 1.093 334 I HN 0.217 nan 8.210 nan 0.000 0.430 335 G N 1.129 109.827 108.800 -0.170 0.000 2.404 335 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 335 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 335 G C 1.708 176.585 174.900 -0.038 0.000 1.174 335 G CA 0.427 45.433 45.100 -0.157 0.000 0.780 335 G HN 0.300 nan 8.290 nan 0.000 0.537 336 L N 0.956 122.185 121.223 0.011 0.000 2.042 336 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 336 L C 2.577 179.490 176.870 0.070 0.000 1.076 336 L CA 2.591 57.485 54.840 0.089 0.000 0.749 336 L CB -0.675 41.443 42.059 0.099 0.000 0.893 336 L HN 0.311 nan 8.230 nan 0.000 0.432 337 E N 0.136 120.350 120.200 0.024 0.000 2.049 337 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 337 E C 2.172 178.784 176.600 0.020 0.000 1.007 337 E CA 1.994 58.404 56.400 0.017 0.000 0.809 337 E CB -0.166 29.532 29.700 -0.004 0.000 0.749 337 E HN 0.540 nan 8.360 nan 0.000 0.450 338 K N -0.163 120.237 120.400 -0.001 0.000 2.026 338 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 338 K C 2.205 178.817 176.600 0.020 0.000 1.048 338 K CA 1.126 57.410 56.287 -0.004 0.000 0.929 338 K CB -0.305 32.176 32.500 -0.033 0.000 0.713 338 K HN 0.202 nan 8.250 nan 0.000 0.439 339 A N 2.244 125.086 122.820 0.037 0.000 1.859 339 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 339 A C 1.946 179.599 177.584 0.116 0.000 1.198 339 A CA 2.012 54.089 52.037 0.067 0.000 0.629 339 A CB -0.536 18.524 19.000 0.100 0.000 0.830 339 A HN 0.228 nan 8.150 nan 0.000 0.446 340 K N -0.164 120.332 120.400 0.160 0.000 2.074 340 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 340 K C 2.115 178.778 176.600 0.106 0.000 1.048 340 K CA 1.865 58.254 56.287 0.170 0.000 0.926 340 K CB -0.249 32.325 32.500 0.123 0.000 0.713 340 K HN 0.495 nan 8.250 nan 0.000 0.444 341 K N 0.895 121.334 120.400 0.066 0.000 1.987 341 K HA -0.235 4.085 4.320 -0.000 0.000 0.216 341 K C 2.301 178.923 176.600 0.037 0.000 1.051 341 K CA 1.815 58.127 56.287 0.041 0.000 0.942 341 K CB -0.160 32.353 32.500 0.021 0.000 0.722 341 K HN 0.247 nan 8.250 nan 0.000 0.444 342 E N 0.852 121.069 120.200 0.027 0.000 2.106 342 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 342 E C 2.094 178.710 176.600 0.027 0.000 0.984 342 E CA 0.562 56.969 56.400 0.011 0.000 0.806 342 E CB 0.046 29.741 29.700 -0.009 0.000 0.750 342 E HN 0.094 nan 8.360 nan 0.000 0.458 343 L N 1.055 122.315 121.223 0.062 0.000 2.079 343 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 343 L C 2.238 179.187 176.870 0.132 0.000 1.081 343 L CA 2.100 57.003 54.840 0.105 0.000 0.752 343 L CB -0.762 41.407 42.059 0.185 0.000 0.896 343 L HN 0.184 nan 8.230 nan 0.000 0.433 344 A N -0.643 122.247 122.820 0.117 0.000 1.883 344 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 344 A C 2.376 180.006 177.584 0.077 0.000 1.186 344 A CA 1.731 53.832 52.037 0.108 0.000 0.624 344 A CB -1.593 17.455 19.000 0.080 0.000 0.822 344 A HN 0.513 nan 8.150 nan 0.000 0.444 345 G N -0.752 108.073 108.800 0.042 0.000 2.421 345 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 345 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 345 G C 1.838 176.737 174.900 -0.002 0.000 1.171 345 G CA 1.371 46.478 45.100 0.011 0.000 0.775 345 G HN 0.495 nan 8.290 nan 0.000 0.543 346 S N 0.628 116.327 115.700 -0.001 0.000 2.359 346 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 346 S C 2.283 176.903 174.600 0.034 0.000 1.035 346 S CA 1.154 59.342 58.200 -0.020 0.000 1.018 346 S CB -0.265 62.920 63.200 -0.025 0.000 0.876 346 S HN 0.395 nan 8.310 nan 0.000 0.448 347 I N 1.204 121.834 120.570 0.100 0.000 2.142 347 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 347 I C 2.753 178.937 176.117 0.111 0.000 1.078 347 I CA 1.471 62.858 61.300 0.145 0.000 1.343 347 I CB -0.407 37.740 38.000 0.245 0.000 1.046 347 I HN 0.237 nan 8.210 nan 0.000 0.405 348 E N 1.609 121.865 120.200 0.093 0.000 2.118 348 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 348 E C 2.064 178.704 176.600 0.067 0.000 0.992 348 E CA 1.553 57.999 56.400 0.076 0.000 0.804 348 E CB -0.220 29.514 29.700 0.055 0.000 0.741 348 E HN 0.258 nan 8.360 nan 0.000 0.458 349 K N -0.977 119.442 120.400 0.032 0.000 2.160 349 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 349 K C 1.926 178.609 176.600 0.139 0.000 1.047 349 K CA 1.572 57.860 56.287 0.001 0.000 0.930 349 K CB -0.415 31.986 32.500 -0.164 0.000 0.720 349 K HN 0.252 nan 8.250 nan 0.000 0.450 350 G N -0.293 108.603 108.800 0.161 0.000 2.441 350 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.212 350 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.212 350 G C 1.201 176.201 174.900 0.167 0.000 1.164 350 G CA 0.231 45.467 45.100 0.226 0.000 0.811 350 G HN 0.172 nan 8.290 nan 0.000 0.535 351 V N 1.423 121.400 119.914 0.106 0.000 3.383 351 V HA -0.034 4.086 4.120 -0.000 0.000 0.272 351 V C 2.516 178.661 176.094 0.084 0.000 1.181 351 V CA 1.774 64.122 62.300 0.080 0.000 1.171 351 V CB 0.136 32.015 31.823 0.093 0.000 0.800 351 V HN 0.464 nan 8.190 nan 0.000 0.515 352 S N -0.385 115.390 115.700 0.124 0.000 2.620 352 S HA -0.004 4.466 4.470 -0.000 0.000 0.234 352 S C 1.757 176.441 174.600 0.139 0.000 1.064 352 S CA 0.264 58.529 58.200 0.109 0.000 0.920 352 S CB -0.314 62.949 63.200 0.105 0.000 0.826 352 S HN 0.451 nan 8.310 nan 0.000 0.557 353 F N 2.405 122.401 119.950 0.077 0.000 2.176 353 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 353 F C 1.619 177.430 175.800 0.019 0.000 1.071 353 F CA 1.516 59.566 58.000 0.083 0.000 1.289 353 F CB -0.083 39.005 39.000 0.146 0.000 1.028 353 F HN 0.254 nan 8.300 nan 0.000 0.494 354 I N -0.542 120.029 120.570 0.001 0.000 2.556 354 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 354 I C 2.339 178.395 176.117 -0.102 0.000 1.105 354 I CA 0.693 61.927 61.300 -0.110 0.000 1.436 354 I CB -1.054 36.926 38.000 -0.032 0.000 1.139 354 I HN 0.015 nan 8.210 nan 0.000 0.438 355 R N 0.961 121.434 120.500 -0.045 0.000 2.139 355 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 355 R C 1.201 177.468 176.300 -0.054 0.000 1.145 355 R CA 0.581 56.657 56.100 -0.039 0.000 0.976 355 R CB -0.681 29.612 30.300 -0.011 0.000 0.866 355 R HN 0.303 nan 8.270 nan 0.000 0.449 356 S N 0.000 115.658 115.700 -0.071 0.000 2.498 356 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 356 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 356 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517