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 1snr_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.064 19.000 0.106 0.000 0.831 5 T N -0.152 114.408 114.554 0.010 0.000 2.816 5 T HA 0.591 4.941 4.350 0.000 0.000 0.282 5 T C 1.560 176.244 174.700 -0.028 0.000 0.993 5 T CA 0.336 62.433 62.100 -0.005 0.000 0.994 5 T CB 1.251 70.115 68.868 -0.007 0.000 1.025 5 T HN 2.030 nan 8.240 nan 0.000 0.529 6 A N 1.121 123.922 122.820 -0.032 0.000 1.917 6 A HA 0.086 4.406 4.320 0.000 0.000 0.219 6 A C 2.645 180.192 177.584 -0.060 0.000 1.182 6 A CA 2.075 54.081 52.037 -0.052 0.000 0.633 6 A CB -1.587 17.390 19.000 -0.038 0.000 0.819 6 A HN 1.260 nan 8.150 nan 0.000 0.448 7 A N -0.455 122.340 122.820 -0.043 0.000 1.898 7 A HA -0.137 4.183 4.320 0.000 0.000 0.216 7 A C 1.909 179.464 177.584 -0.049 0.000 1.181 7 A CA 1.665 53.677 52.037 -0.042 0.000 0.620 7 A CB -0.483 18.500 19.000 -0.028 0.000 0.819 7 A HN 0.627 nan 8.150 nan 0.000 0.442 8 E N -0.262 119.912 120.200 -0.043 0.000 2.077 8 E HA -0.137 4.213 4.350 0.000 0.000 0.193 8 E C 1.822 178.378 176.600 -0.074 0.000 0.989 8 E CA 1.305 57.681 56.400 -0.040 0.000 0.800 8 E CB -0.274 29.416 29.700 -0.017 0.000 0.746 8 E HN 0.702 nan 8.360 nan 0.000 0.452 9 I N 0.968 121.464 120.570 -0.123 0.000 2.252 9 I HA -0.250 3.920 4.170 0.000 0.000 0.245 9 I C 2.460 178.456 176.117 -0.203 0.000 1.102 9 I CA 0.892 62.043 61.300 -0.248 0.000 1.385 9 I CB -0.274 37.492 38.000 -0.390 0.000 1.064 9 I HN 0.087 nan 8.210 nan 0.000 0.414 10 A N 0.698 123.434 122.820 -0.141 0.000 1.978 10 A HA -0.142 4.178 4.320 0.000 0.000 0.220 10 A C 2.416 179.950 177.584 -0.084 0.000 1.170 10 A CA 1.823 53.796 52.037 -0.107 0.000 0.636 10 A CB -0.682 18.271 19.000 -0.078 0.000 0.810 10 A HN 0.447 nan 8.150 nan 0.000 0.448 11 A N -0.832 121.945 122.820 -0.073 0.000 2.169 11 A HA 0.387 4.707 4.320 0.000 0.000 0.212 11 A C 0.953 178.506 177.584 -0.051 0.000 1.153 11 A CA -0.103 51.903 52.037 -0.053 0.000 0.756 11 A CB -0.366 18.610 19.000 -0.040 0.000 0.813 11 A HN 0.447 nan 8.150 nan 0.000 0.471 12 L N 0.880 122.063 121.223 -0.066 0.000 2.452 12 L HA 0.216 4.556 4.340 0.000 0.000 0.267 12 L C -2.113 174.728 176.870 -0.048 0.000 1.188 12 L CA -1.860 52.951 54.840 -0.049 0.000 0.821 12 L CB 0.085 42.114 42.059 -0.051 0.000 1.102 12 L HN 0.069 nan 8.230 nan 0.000 0.470 13 P HA 0.189 nan 4.420 nan 0.000 0.269 13 P C -0.976 176.297 177.300 -0.045 0.000 1.209 13 P CA -0.318 62.760 63.100 -0.037 0.000 0.776 13 P CB 0.590 32.272 31.700 -0.029 0.000 0.876 14 R N 1.438 121.906 120.500 -0.054 0.000 2.532 14 R HA 0.518 4.858 4.340 0.000 0.000 0.295 14 R C -0.289 175.967 176.300 -0.072 0.000 0.968 14 R CA -0.494 55.566 56.100 -0.068 0.000 0.916 14 R CB 1.142 31.398 30.300 -0.073 0.000 1.124 14 R HN 0.433 nan 8.270 nan 0.000 0.463 15 Q N 1.888 121.630 119.800 -0.097 0.000 2.292 15 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 15 Q C -1.322 174.568 176.000 -0.182 0.000 1.024 15 Q CA -0.972 54.765 55.803 -0.110 0.000 0.768 15 Q CB 1.371 30.057 28.738 -0.086 0.000 1.250 15 Q HN 0.242 nan 8.270 nan 0.000 0.447 16 K N 2.636 122.939 120.400 -0.162 0.000 2.258 16 K HA 0.431 4.751 4.320 0.000 0.000 0.284 16 K C -1.554 174.909 176.600 -0.228 0.000 1.051 16 K CA -0.273 55.892 56.287 -0.204 0.000 0.923 16 K CB 1.167 33.592 32.500 -0.125 0.000 1.046 16 K HN 0.398 nan 8.250 nan 0.000 0.474 17 V N 4.067 123.753 119.914 -0.380 0.000 2.513 17 V HA 0.318 4.438 4.120 0.000 0.000 0.299 17 V C -0.603 175.377 176.094 -0.190 0.000 1.035 17 V CA -0.908 61.191 62.300 -0.336 0.000 0.889 17 V CB 1.638 33.071 31.823 -0.649 0.000 0.988 17 V HN 0.748 nan 8.190 nan 0.000 0.440 18 E N 3.651 123.810 120.200 -0.069 0.000 2.130 18 E HA 0.478 4.828 4.350 0.000 0.000 0.284 18 E C -0.550 176.086 176.600 0.060 0.000 1.018 18 E CA -0.097 56.309 56.400 0.011 0.000 0.817 18 E CB 1.052 30.771 29.700 0.032 0.000 1.078 18 E HN 0.486 nan 8.360 nan 0.000 0.396 19 L N 2.834 124.116 121.223 0.099 0.000 2.452 19 L HA 0.346 4.686 4.340 0.000 0.000 0.267 19 L C 0.132 177.106 176.870 0.173 0.000 1.188 19 L CA -0.547 54.383 54.840 0.150 0.000 0.821 19 L CB 0.457 42.607 42.059 0.151 0.000 1.102 19 L HN 0.341 nan 8.230 nan 0.000 0.470 20 V N -2.172 117.879 119.914 0.229 0.000 3.046 20 V HA 0.527 4.647 4.120 0.000 0.000 0.316 20 V C -0.746 175.490 176.094 0.237 0.000 1.104 20 V CA -1.092 61.336 62.300 0.214 0.000 1.006 20 V CB 1.982 33.942 31.823 0.228 0.000 1.058 20 V HN 0.522 nan 8.190 nan 0.000 0.440 21 D N 2.776 123.314 120.400 0.230 0.000 2.350 21 D HA 0.408 5.048 4.640 0.000 0.000 0.249 21 D C -2.516 173.951 176.300 0.278 0.000 1.119 21 D CA -1.143 52.993 54.000 0.227 0.000 0.886 21 D CB 1.223 42.137 40.800 0.191 0.000 1.195 21 D HN 0.507 nan 8.370 nan 0.000 0.437 22 P HA 0.037 nan 4.420 nan 0.000 0.267 22 P C -1.890 175.415 177.300 0.008 0.000 1.200 22 P CA -0.803 62.365 63.100 0.114 0.000 0.772 22 P CB 0.177 31.889 31.700 0.020 0.000 0.855 23 P HA 0.080 nan 4.420 nan 0.000 0.257 23 P C -0.258 176.961 177.300 -0.135 0.000 1.281 23 P CA 0.198 63.163 63.100 -0.226 0.000 0.826 23 P CB 0.131 31.594 31.700 -0.395 0.000 1.237 24 F N 0.093 120.160 119.950 0.194 0.000 2.403 24 F HA 0.251 4.778 4.527 0.000 0.000 0.320 24 F C 1.118 177.014 175.800 0.160 0.000 1.176 24 F CA -0.424 57.670 58.000 0.157 0.000 1.206 24 F CB 0.444 39.519 39.000 0.124 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.594 120.701 119.914 0.321 0.000 2.709 25 V HA 0.196 4.316 4.120 0.000 0.000 0.308 25 V C -0.142 176.093 176.094 0.235 0.000 1.062 25 V CA -1.089 61.347 62.300 0.227 0.000 0.901 25 V CB 1.496 33.395 31.823 0.128 0.000 1.003 25 V HN 0.791 nan 8.190 nan 0.000 0.425 26 H N 2.967 122.184 119.070 0.245 0.000 2.929 26 H HA 0.441 4.997 4.556 0.000 0.000 0.358 26 H C 0.225 175.737 175.328 0.307 0.000 1.111 26 H CA 0.120 56.310 56.048 0.237 0.000 1.409 26 H CB 0.886 30.787 29.762 0.232 0.000 1.373 26 H HN 0.799 nan 8.280 nan 0.000 0.610 27 A N 3.651 126.618 122.820 0.244 0.000 2.540 27 A HA 0.201 4.521 4.320 0.000 0.000 0.239 27 A C 0.190 177.879 177.584 0.174 0.000 1.061 27 A CA 0.413 52.522 52.037 0.121 0.000 0.758 27 A CB -0.311 18.744 19.000 0.090 0.000 0.991 27 A HN 1.062 nan 8.150 nan 0.000 0.502 28 H N -0.549 118.534 119.070 0.021 0.000 2.981 28 H HA 0.653 5.210 4.556 0.000 0.000 0.327 28 H C -1.056 174.312 175.328 0.066 0.000 1.342 28 H CA -0.288 55.794 56.048 0.057 0.000 1.123 28 H CB 0.721 30.477 29.762 -0.010 0.000 1.851 28 H HN 0.774 nan 8.280 nan 0.000 0.531 29 S N 0.171 115.980 115.700 0.182 0.000 2.475 29 S HA 0.212 4.682 4.470 0.000 0.000 0.298 29 S C 0.682 175.443 174.600 0.269 0.000 1.119 29 S CA -0.760 57.496 58.200 0.094 0.000 1.085 29 S CB 2.790 66.020 63.200 0.050 0.000 1.028 29 S HN 0.715 nan 8.310 nan 0.000 0.489 30 Q N 1.031 120.888 119.800 0.095 0.000 2.016 30 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 30 Q C 0.145 176.282 176.000 0.228 0.000 0.978 30 Q CA 1.074 56.940 55.803 0.106 0.000 0.833 30 Q CB -0.117 28.508 28.738 -0.189 0.000 0.895 30 Q HN 0.663 nan 8.270 nan 0.000 0.427 31 V N 1.582 121.547 119.914 0.084 0.000 2.498 31 V HA 0.269 4.389 4.120 0.000 0.000 0.279 31 V C 0.049 176.067 176.094 -0.126 0.000 1.048 31 V CA -0.631 61.686 62.300 0.028 0.000 0.967 31 V CB 0.990 32.803 31.823 -0.017 0.000 0.988 31 V HN 0.273 nan 8.190 nan 0.000 0.473 32 A N 4.992 127.593 122.820 -0.365 0.000 2.498 32 A HA 0.245 4.565 4.320 0.000 0.000 0.239 32 A C 0.435 177.850 177.584 -0.281 0.000 1.068 32 A CA -0.192 51.446 52.037 -0.664 0.000 0.766 32 A CB -0.005 18.652 19.000 -0.572 0.000 1.003 32 A HN 0.855 nan 8.150 nan 0.000 0.497 33 E N 2.072 122.135 120.200 -0.228 0.000 2.055 33 E HA 0.477 4.827 4.350 0.000 0.000 0.274 33 E C 0.653 177.195 176.600 -0.096 0.000 0.949 33 E CA 0.247 56.577 56.400 -0.117 0.000 0.775 33 E CB 0.692 30.347 29.700 -0.075 0.000 1.097 33 E HN 1.381 nan 8.360 nan 0.000 0.404 34 G N 2.803 111.557 108.800 -0.076 0.000 2.693 34 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 34 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 34 G C 0.284 175.151 174.900 -0.055 0.000 1.354 34 G CA -0.649 44.419 45.100 -0.055 0.000 0.873 34 G HN 0.728 nan 8.290 nan 0.000 0.562 35 G N -0.208 108.572 108.800 -0.034 0.000 2.563 35 G HA2 0.676 4.636 3.960 0.000 0.000 0.283 35 G HA3 0.676 4.636 3.960 0.000 0.000 0.283 35 G C -2.151 172.743 174.900 -0.010 0.000 1.309 35 G CA -0.214 44.874 45.100 -0.021 0.000 1.022 35 G HN 0.715 nan 8.290 nan 0.000 0.501 36 P HA 0.157 nan 4.420 nan 0.000 0.265 36 P C -0.424 176.911 177.300 0.058 0.000 1.187 36 P CA 0.395 63.521 63.100 0.044 0.000 0.766 36 P CB 0.489 32.238 31.700 0.082 0.000 0.820 37 K N 0.430 120.871 120.400 0.069 0.000 2.444 37 K HA 0.606 4.926 4.320 0.000 0.000 0.252 37 K C -1.309 175.344 176.600 0.089 0.000 0.993 37 K CA -1.149 55.168 56.287 0.051 0.000 0.847 37 K CB 1.178 33.684 32.500 0.009 0.000 1.340 37 K HN -0.011 nan 8.250 nan 0.000 0.446 38 V N 2.039 121.968 119.914 0.025 0.000 2.334 38 V HA 0.141 4.261 4.120 0.000 0.000 0.267 38 V C -0.384 175.672 176.094 -0.063 0.000 1.040 38 V CA -0.773 61.526 62.300 -0.001 0.000 0.866 38 V CB 1.042 32.820 31.823 -0.075 0.000 1.019 38 V HN 0.480 nan 8.190 nan 0.000 0.468 39 V N 5.372 125.238 119.914 -0.079 0.000 2.383 39 V HA 0.340 4.460 4.120 0.000 0.000 0.275 39 V C 0.242 176.147 176.094 -0.315 0.000 1.036 39 V CA -0.569 61.613 62.300 -0.197 0.000 0.889 39 V CB 1.159 32.907 31.823 -0.125 0.000 0.985 39 V HN 0.871 nan 8.190 nan 0.000 0.459 40 E N 4.593 124.531 120.200 -0.435 0.000 2.151 40 E HA 0.600 4.950 4.350 0.000 0.000 0.275 40 E C -1.380 174.891 176.600 -0.549 0.000 0.936 40 E CA -0.264 55.935 56.400 -0.336 0.000 0.777 40 E CB 1.678 31.259 29.700 -0.198 0.000 1.108 40 E HN 0.542 nan 8.360 nan 0.000 0.401 41 F N 0.539 120.443 119.950 -0.076 0.000 2.561 41 F HA 0.457 4.985 4.527 0.000 0.000 0.321 41 F C 0.290 176.067 175.800 -0.038 0.000 1.065 41 F CA -0.731 57.226 58.000 -0.072 0.000 0.934 41 F CB 2.383 41.333 39.000 -0.083 0.000 1.215 41 F HN 0.149 nan 8.300 nan 0.000 0.471 42 T N 3.353 118.009 114.554 0.169 0.000 2.848 42 T HA 0.648 4.998 4.350 0.000 0.000 0.285 42 T C -0.668 174.098 174.700 0.109 0.000 0.995 42 T CA -0.650 61.516 62.100 0.110 0.000 0.970 42 T CB 1.228 70.136 68.868 0.067 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 M N 2.757 122.417 119.600 0.100 0.000 2.393 43 M HA 0.513 4.993 4.480 0.000 0.000 0.299 43 M C -1.125 175.246 176.300 0.119 0.000 1.103 43 M CA -1.011 54.356 55.300 0.112 0.000 0.910 43 M CB 2.563 35.233 32.600 0.117 0.000 1.659 43 M HN 0.243 nan 8.290 nan 0.000 0.445 44 V N 4.013 123.990 119.914 0.104 0.000 2.427 44 V HA 0.464 4.584 4.120 0.000 0.000 0.286 44 V C -0.070 176.062 176.094 0.063 0.000 1.034 44 V CA -0.634 61.712 62.300 0.078 0.000 0.893 44 V CB 1.700 33.557 31.823 0.056 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.516 125.094 120.570 0.013 0.000 2.395 45 I HA 0.326 4.496 4.170 0.000 0.000 0.289 45 I C 0.146 176.197 176.117 -0.110 0.000 1.023 45 I CA -0.018 61.212 61.300 -0.117 0.000 1.350 45 I CB 0.724 38.563 38.000 -0.269 0.000 1.409 45 I HN 0.521 nan 8.210 nan 0.000 0.507 46 E N 6.294 126.418 120.200 -0.127 0.000 2.185 46 E HA 0.290 4.640 4.350 0.000 0.000 0.261 46 E C -0.996 175.535 176.600 -0.116 0.000 0.879 46 E CA -0.586 55.764 56.400 -0.083 0.000 0.756 46 E CB 1.658 31.338 29.700 -0.033 0.000 1.152 46 E HN 0.493 nan 8.360 nan 0.000 0.416 47 E N 3.029 123.178 120.200 -0.084 0.000 2.217 47 E HA 0.164 4.514 4.350 0.000 0.000 0.279 47 E C -0.122 176.470 176.600 -0.012 0.000 1.068 47 E CA 0.025 56.391 56.400 -0.057 0.000 0.882 47 E CB 0.617 30.309 29.700 -0.013 0.000 1.039 47 E HN 0.295 nan 8.360 nan 0.000 0.418 48 K N 1.860 122.256 120.400 -0.008 0.000 2.546 48 K HA 0.390 4.710 4.320 0.000 0.000 0.264 48 K C -1.029 175.563 176.600 -0.013 0.000 0.937 48 K CA -1.065 55.224 56.287 0.004 0.000 0.833 48 K CB 1.618 34.108 32.500 -0.017 0.000 1.378 48 K HN 0.050 nan 8.250 nan 0.000 0.432 49 K N 2.816 123.199 120.400 -0.029 0.000 2.322 49 K HA 0.308 4.628 4.320 0.000 0.000 0.283 49 K C 0.107 176.626 176.600 -0.135 0.000 1.042 49 K CA -0.349 55.849 56.287 -0.148 0.000 0.958 49 K CB 0.381 32.786 32.500 -0.159 0.000 0.984 49 K HN 0.617 nan 8.250 nan 0.000 0.473 50 I N -1.302 119.157 120.570 -0.186 0.000 2.785 50 I HA 0.495 4.665 4.170 0.000 0.000 0.302 50 I C -0.691 175.299 176.117 -0.212 0.000 1.069 50 I CA -1.337 59.866 61.300 -0.163 0.000 1.045 50 I CB 1.897 39.814 38.000 -0.138 0.000 1.236 50 I HN 0.093 nan 8.210 nan 0.000 0.429 51 V N 4.962 124.775 119.914 -0.168 0.000 2.435 51 V HA 0.318 4.438 4.120 0.000 0.000 0.290 51 V C 0.816 176.798 176.094 -0.187 0.000 1.030 51 V CA -0.367 61.826 62.300 -0.179 0.000 0.881 51 V CB 1.533 33.286 31.823 -0.116 0.000 0.983 51 V HN 0.826 nan 8.190 nan 0.000 0.445 52 I N 0.380 120.793 120.570 -0.261 0.000 4.082 52 I HA 0.478 4.648 4.170 0.000 0.000 0.337 52 I C 0.032 176.056 176.117 -0.155 0.000 1.352 52 I CA -0.094 61.051 61.300 -0.259 0.000 1.097 52 I CB 0.584 38.278 38.000 -0.509 0.000 1.048 52 I HN 0.672 nan 8.210 nan 0.000 0.393 53 D N -1.340 118.993 120.400 -0.112 0.000 2.643 53 D HA 0.191 4.831 4.640 0.000 0.000 0.283 53 D C -0.274 176.016 176.300 -0.017 0.000 1.242 53 D CA -0.546 53.441 54.000 -0.022 0.000 0.863 53 D CB 0.598 41.437 40.800 0.065 0.000 1.382 53 D HN -0.217 nan 8.370 nan 0.000 0.444 54 D N -0.490 119.914 120.400 0.005 0.000 2.312 54 D HA 0.094 4.734 4.640 0.000 0.000 0.211 54 D C 1.789 178.096 176.300 0.011 0.000 0.964 54 D CA 1.354 55.357 54.000 0.004 0.000 0.877 54 D CB -0.224 40.581 40.800 0.009 0.000 0.924 54 D HN 0.507 nan 8.370 nan 0.000 0.515 55 A N -0.189 122.649 122.820 0.029 0.000 2.119 55 A HA 0.319 4.639 4.320 0.000 0.000 0.217 55 A C 1.854 179.451 177.584 0.021 0.000 1.153 55 A CA 1.345 53.406 52.037 0.040 0.000 0.692 55 A CB -0.218 18.835 19.000 0.087 0.000 0.799 55 A HN 0.272 nan 8.150 nan 0.000 0.458 56 G N -1.853 106.943 108.800 -0.006 0.000 2.144 56 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 56 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 56 G C 0.272 175.137 174.900 -0.058 0.000 0.988 56 G CA 0.166 45.246 45.100 -0.033 0.000 0.659 56 G HN 0.569 nan 8.290 nan 0.000 0.522 57 T N 1.588 116.100 114.554 -0.070 0.000 2.902 57 T HA 0.389 4.739 4.350 0.000 0.000 0.301 57 T C 0.420 174.975 174.700 -0.241 0.000 1.012 57 T CA 0.647 62.662 62.100 -0.142 0.000 1.151 57 T CB 0.993 69.697 68.868 -0.274 0.000 0.946 57 T HN 0.465 nan 8.240 nan 0.000 0.542 58 E N 1.467 121.534 120.200 -0.223 0.000 2.202 58 E HA 0.602 4.952 4.350 0.000 0.000 0.272 58 E C -0.880 175.514 176.600 -0.342 0.000 0.951 58 E CA -0.881 55.355 56.400 -0.275 0.000 0.813 58 E CB 1.843 31.404 29.700 -0.232 0.000 1.151 58 E HN 0.236 nan 8.360 nan 0.000 0.398 59 V N 2.212 121.875 119.914 -0.420 0.000 2.735 59 V HA 0.130 4.250 4.120 0.000 0.000 0.310 59 V C -0.584 175.298 176.094 -0.354 0.000 1.061 59 V CA -0.877 61.180 62.300 -0.406 0.000 0.913 59 V CB 1.837 33.242 31.823 -0.696 0.000 1.005 59 V HN 0.691 nan 8.190 nan 0.000 0.428 60 H N 3.537 122.551 119.070 -0.093 0.000 3.008 60 H HA 0.447 5.003 4.556 0.000 0.000 0.268 60 H C 0.458 175.708 175.328 -0.130 0.000 1.323 60 H CA 0.164 56.167 56.048 -0.075 0.000 1.401 60 H CB 0.837 30.590 29.762 -0.015 0.000 1.556 60 H HN 0.781 nan 8.280 nan 0.000 0.502 61 A N 3.916 126.696 122.820 -0.066 0.000 2.351 61 A HA 0.425 4.745 4.320 0.000 0.000 0.257 61 A C 0.436 177.947 177.584 -0.122 0.000 1.087 61 A CA -0.364 51.627 52.037 -0.076 0.000 0.798 61 A CB 0.437 19.406 19.000 -0.051 0.000 1.033 61 A HN 0.698 nan 8.150 nan 0.000 0.488 62 M N 2.020 121.512 119.600 -0.181 0.000 2.046 62 M HA 0.484 4.964 4.480 0.000 0.000 0.309 62 M C -0.298 175.826 176.300 -0.293 0.000 0.935 62 M CA 0.031 55.160 55.300 -0.284 0.000 0.915 62 M CB 1.710 34.083 32.600 -0.379 0.000 1.474 62 M HN 0.720 nan 8.290 nan 0.000 0.415 63 A N 3.385 126.046 122.820 -0.265 0.000 2.310 63 A HA 0.752 5.072 4.320 0.000 0.000 0.304 63 A C -0.928 176.582 177.584 -0.123 0.000 1.231 63 A CA -0.546 51.405 52.037 -0.143 0.000 0.799 63 A CB 0.411 19.384 19.000 -0.045 0.000 1.162 63 A HN 0.676 nan 8.150 nan 0.000 0.486 64 F N 2.228 122.178 119.950 -0.000 0.000 2.578 64 F HA 0.112 4.639 4.527 0.000 0.000 0.381 64 F C 1.478 177.308 175.800 0.051 0.000 1.069 64 F CA 1.367 59.387 58.000 0.034 0.000 1.231 64 F CB 0.144 39.224 39.000 0.133 0.000 1.086 64 F HN 0.842 nan 8.300 nan 0.000 0.564 65 N N 1.990 120.823 118.700 0.222 0.000 2.753 65 N HA -0.224 4.516 4.740 0.000 0.000 0.251 65 N C 0.976 176.551 175.510 0.108 0.000 1.097 65 N CA 1.364 54.505 53.050 0.151 0.000 0.786 65 N CB -1.091 37.497 38.487 0.167 0.000 1.137 65 N HN 1.141 nan 8.380 nan 0.000 0.566 66 G N -2.523 106.323 108.800 0.076 0.000 2.162 66 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 66 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 66 G C 0.132 175.064 174.900 0.053 0.000 0.976 66 G CA 1.428 46.555 45.100 0.045 0.000 0.655 66 G HN 1.386 nan 8.290 nan 0.000 0.533 67 T N -2.817 111.787 114.554 0.085 0.000 2.916 67 T HA 0.727 5.077 4.350 0.000 0.000 0.292 67 T C -0.658 174.092 174.700 0.083 0.000 1.055 67 T CA -0.528 61.620 62.100 0.080 0.000 1.009 67 T CB 3.025 71.953 68.868 0.098 0.000 1.118 67 T HN 0.829 nan 8.240 nan 0.000 0.497 68 V N 3.840 123.789 119.914 0.058 0.000 2.376 68 V HA 0.482 4.602 4.120 0.000 0.000 0.287 68 V C -2.078 174.013 176.094 -0.004 0.000 1.015 68 V CA -1.853 60.474 62.300 0.046 0.000 0.834 68 V CB 1.370 33.242 31.823 0.081 0.000 1.001 68 V HN 0.848 nan 8.190 nan 0.000 0.428 69 P HA 0.214 nan 4.420 nan 0.000 0.274 69 P C 0.387 177.755 177.300 0.113 0.000 1.256 69 P CA 0.038 63.140 63.100 0.004 0.000 0.795 69 P CB 0.923 32.583 31.700 -0.067 0.000 1.038 70 G N 0.661 109.569 108.800 0.180 0.000 2.664 70 G HA2 0.271 4.231 3.960 0.000 0.000 0.242 70 G HA3 0.271 4.231 3.960 0.000 0.000 0.242 70 G C -2.266 172.813 174.900 0.298 0.000 1.225 70 G CA -0.853 44.421 45.100 0.290 0.000 0.849 70 G HN 0.428 nan 8.290 nan 0.000 0.581 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C -0.414 177.009 177.300 0.205 0.000 1.237 71 P CA -0.604 62.655 63.100 0.265 0.000 0.793 71 P CB 1.182 33.005 31.700 0.204 0.000 0.977 72 L N 2.748 124.049 121.223 0.130 0.000 2.313 72 L HA 0.248 4.588 4.340 0.000 0.000 0.282 72 L C 0.303 177.195 176.870 0.037 0.000 1.092 72 L CA 0.233 55.029 54.840 -0.074 0.000 0.831 72 L CB -0.230 41.707 42.059 -0.203 0.000 1.159 72 L HN 0.305 nan 8.230 nan 0.000 0.442 73 M N 4.910 124.458 119.600 -0.087 0.000 2.264 73 M HA 0.455 4.935 4.480 0.000 0.000 0.352 73 M C -0.972 175.333 176.300 0.008 0.000 1.173 73 M CA -0.584 54.559 55.300 -0.262 0.000 1.075 73 M CB 1.651 33.723 32.600 -0.879 0.000 1.621 73 M HN 0.271 nan 8.290 nan 0.000 0.457 74 V N 4.484 124.611 119.914 0.355 0.000 2.487 74 V HA 0.701 4.821 4.120 0.000 0.000 0.298 74 V C -0.273 175.961 176.094 0.233 0.000 1.028 74 V CA -0.716 61.642 62.300 0.096 0.000 0.860 74 V CB 1.608 33.249 31.823 -0.305 0.000 0.991 74 V HN 0.757 nan 8.190 nan 0.000 0.427 75 V N 1.848 121.803 119.914 0.068 0.000 3.156 75 V HA 0.750 4.870 4.120 0.000 0.000 0.311 75 V C -0.982 175.047 176.094 -0.109 0.000 1.208 75 V CA -0.859 61.490 62.300 0.081 0.000 1.063 75 V CB 2.279 34.143 31.823 0.069 0.000 1.098 75 V HN 0.820 nan 8.190 nan 0.000 0.452 76 H N -0.249 118.845 119.070 0.040 0.000 2.616 76 H HA 0.557 5.113 4.556 0.000 0.000 0.353 76 H C -0.178 175.149 175.328 -0.003 0.000 1.170 76 H CA -0.275 55.791 56.048 0.031 0.000 1.212 76 H CB 1.252 31.029 29.762 0.025 0.000 1.653 76 H HN 0.897 nan 8.280 nan 0.000 0.537 77 Q N 1.299 121.168 119.800 0.116 0.000 2.286 77 Q HA -0.093 4.247 4.340 0.000 0.000 0.290 77 Q C -0.363 175.636 176.000 -0.001 0.000 1.049 77 Q CA 0.599 56.429 55.803 0.046 0.000 0.923 77 Q CB 0.155 28.931 28.738 0.064 0.000 1.183 77 Q HN 0.730 nan 8.270 nan 0.000 0.383 78 D N 1.588 121.934 120.400 -0.090 0.000 2.911 78 D HA -0.167 4.473 4.640 0.000 0.000 0.199 78 D C -0.798 175.361 176.300 -0.234 0.000 1.041 78 D CA 1.112 55.007 54.000 -0.176 0.000 1.013 78 D CB -0.616 40.128 40.800 -0.093 0.000 1.093 78 D HN 0.611 nan 8.370 nan 0.000 0.431 79 D N -0.594 119.713 120.400 -0.154 0.000 2.363 79 D HA 0.195 4.835 4.640 0.000 0.000 0.240 79 D C 0.465 176.535 176.300 -0.383 0.000 1.236 79 D CA 0.362 54.285 54.000 -0.130 0.000 0.927 79 D CB 0.221 41.010 40.800 -0.019 0.000 1.150 79 D HN 0.073 nan 8.370 nan 0.000 0.458 80 Y N -0.068 120.138 120.300 -0.157 0.000 2.360 80 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 80 Y C 0.233 175.931 175.900 -0.337 0.000 1.039 80 Y CA -0.796 57.146 58.100 -0.263 0.000 1.109 80 Y CB 1.277 39.627 38.460 -0.184 0.000 1.201 80 Y HN 0.110 nan 8.280 nan 0.000 0.458 81 L N 3.621 124.532 121.223 -0.520 0.000 2.272 81 L HA 0.455 4.795 4.340 0.000 0.000 0.289 81 L C -0.583 176.072 176.870 -0.358 0.000 1.032 81 L CA -0.368 54.180 54.840 -0.487 0.000 0.810 81 L CB 0.875 42.372 42.059 -0.938 0.000 1.205 81 L HN 0.722 nan 8.230 nan 0.000 0.422 82 E N 5.089 125.223 120.200 -0.109 0.000 2.141 82 E HA 0.296 4.646 4.350 0.000 0.000 0.259 82 E C -1.570 175.055 176.600 0.042 0.000 0.883 82 E CA -0.788 55.583 56.400 -0.048 0.000 0.744 82 E CB 1.432 31.101 29.700 -0.052 0.000 1.150 82 E HN 0.497 nan 8.360 nan 0.000 0.420 83 L N 4.157 125.425 121.223 0.076 0.000 2.282 83 L HA 0.437 4.777 4.340 0.000 0.000 0.288 83 L C -0.698 176.236 176.870 0.107 0.000 1.033 83 L CA -0.028 54.896 54.840 0.139 0.000 0.807 83 L CB 1.767 43.947 42.059 0.201 0.000 1.209 83 L HN 0.377 nan 8.230 nan 0.000 0.423 84 T N 6.522 121.132 114.554 0.094 0.000 2.728 84 T HA 0.447 4.797 4.350 0.000 0.000 0.296 84 T C -0.590 174.164 174.700 0.091 0.000 0.940 84 T CA -0.035 62.112 62.100 0.078 0.000 1.013 84 T CB 0.405 69.306 68.868 0.056 0.000 0.912 84 T HN 0.443 nan 8.240 nan 0.000 0.484 85 L N 5.826 127.107 121.223 0.097 0.000 2.313 85 L HA 0.665 5.005 4.340 0.000 0.000 0.283 85 L C -1.085 175.846 176.870 0.102 0.000 1.013 85 L CA -0.527 54.381 54.840 0.114 0.000 0.816 85 L CB 0.843 42.985 42.059 0.138 0.000 1.236 85 L HN 0.595 nan 8.230 nan 0.000 0.419 86 I N 4.454 125.083 120.570 0.097 0.000 2.433 86 I HA 0.388 4.558 4.170 0.000 0.000 0.292 86 I C -0.560 175.603 176.117 0.076 0.000 1.001 86 I CA -0.609 60.738 61.300 0.078 0.000 1.119 86 I CB 1.828 39.866 38.000 0.063 0.000 1.289 86 I HN 0.547 nan 8.210 nan 0.000 0.438 87 N N 8.100 126.848 118.700 0.079 0.000 2.707 87 N HA 0.420 5.160 4.740 0.000 0.000 0.235 87 N C -2.743 172.809 175.510 0.070 0.000 1.028 87 N CA -2.165 50.939 53.050 0.090 0.000 0.906 87 N CB 1.103 39.673 38.487 0.138 0.000 1.131 87 N HN 0.130 nan 8.380 nan 0.000 0.509 88 P HA 0.051 nan 4.420 nan 0.000 0.269 88 P C 0.519 177.846 177.300 0.044 0.000 1.215 88 P CA 0.033 63.159 63.100 0.043 0.000 0.780 88 P CB 0.542 32.262 31.700 0.033 0.000 0.898 89 E N 0.030 120.252 120.200 0.036 0.000 2.409 89 E HA -0.144 4.206 4.350 0.000 0.000 0.198 89 E C 0.849 177.467 176.600 0.030 0.000 1.024 89 E CA 1.309 57.729 56.400 0.032 0.000 0.861 89 E CB -0.889 28.826 29.700 0.025 0.000 0.788 89 E HN 0.469 nan 8.360 nan 0.000 0.521 90 T N -1.417 113.155 114.554 0.029 0.000 3.035 90 T HA -0.029 4.321 4.350 0.000 0.000 0.268 90 T C 0.853 175.572 174.700 0.031 0.000 1.109 90 T CA 0.082 62.198 62.100 0.027 0.000 1.119 90 T CB -0.232 68.650 68.868 0.024 0.000 0.900 90 T HN -0.031 nan 8.240 nan 0.000 0.503 91 N N 2.037 120.763 118.700 0.043 0.000 2.424 91 N HA 0.257 4.997 4.740 0.000 0.000 0.257 91 N C 1.416 176.956 175.510 0.051 0.000 1.250 91 N CA 0.558 53.644 53.050 0.059 0.000 0.946 91 N CB 1.348 39.898 38.487 0.106 0.000 1.175 91 N HN 0.489 nan 8.380 nan 0.000 0.477 92 T N -2.873 111.710 114.554 0.048 0.000 2.969 92 T HA 0.328 4.678 4.350 0.000 0.000 0.250 92 T C 0.707 175.409 174.700 0.004 0.000 1.021 92 T CA 0.096 62.210 62.100 0.023 0.000 1.003 92 T CB 0.071 68.949 68.868 0.016 0.000 1.040 92 T HN 0.205 nan 8.240 nan 0.000 0.492 93 L N 1.714 122.926 121.223 -0.019 0.000 2.330 93 L HA 0.591 4.931 4.340 0.000 0.000 0.271 93 L C 0.233 176.941 176.870 -0.269 0.000 1.013 93 L CA -1.387 53.372 54.840 -0.134 0.000 0.816 93 L CB 1.860 43.803 42.059 -0.194 0.000 1.287 93 L HN 0.153 nan 8.230 nan 0.000 0.435 94 M N 2.381 121.846 119.600 -0.224 0.000 2.238 94 M HA 0.224 4.704 4.480 0.000 0.000 0.347 94 M C -0.953 175.093 176.300 -0.423 0.000 1.173 94 M CA 0.602 55.778 55.300 -0.205 0.000 1.147 94 M CB 0.082 32.622 32.600 -0.099 0.000 1.547 94 M HN 0.539 nan 8.290 nan 0.000 0.455 95 H N 2.796 121.888 119.070 0.037 0.000 2.949 95 H HA 0.601 5.157 4.556 0.000 0.000 0.356 95 H C -0.876 174.468 175.328 0.028 0.000 1.212 95 H CA -0.676 55.385 56.048 0.022 0.000 1.136 95 H CB 1.861 31.634 29.762 0.018 0.000 1.869 95 H HN 0.794 nan 8.280 nan 0.000 0.556 96 N N 0.302 119.116 118.700 0.190 0.000 3.439 96 N HA 0.379 5.119 4.740 0.000 0.000 0.313 96 N C -1.501 174.134 175.510 0.207 0.000 1.598 96 N CA -0.699 52.443 53.050 0.154 0.000 0.830 96 N CB 1.848 40.383 38.487 0.080 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.540 120.098 120.570 0.113 0.000 2.644 97 I HA 0.342 4.512 4.170 0.000 0.000 0.291 97 I C -1.843 174.204 176.117 -0.116 0.000 1.180 97 I CA -0.495 60.802 61.300 -0.005 0.000 1.040 97 I CB 1.861 39.745 38.000 -0.195 0.000 1.255 97 I HN 0.590 nan 8.210 nan 0.000 0.422 98 D N 7.322 127.576 120.400 -0.243 0.000 2.414 98 D HA 0.316 4.956 4.640 0.000 0.000 0.232 98 D C -1.444 174.656 176.300 -0.333 0.000 1.070 98 D CA -0.047 53.804 54.000 -0.249 0.000 0.839 98 D CB 0.728 41.327 40.800 -0.335 0.000 1.079 98 D HN 0.206 nan 8.370 nan 0.000 0.521 99 F N 3.000 122.818 119.950 -0.220 0.000 2.404 99 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 99 F C 1.905 177.610 175.800 -0.159 0.000 1.120 99 F CA -0.478 57.374 58.000 -0.247 0.000 1.144 99 F CB 1.025 39.697 39.000 -0.547 0.000 1.133 99 F HN 0.513 nan 8.300 nan 0.000 0.495 100 H N 2.003 121.082 119.070 0.015 0.000 2.518 100 H HA -0.126 4.430 4.556 0.000 0.000 0.289 100 H C 1.914 177.188 175.328 -0.091 0.000 1.051 100 H CA 0.579 56.657 56.048 0.049 0.000 1.280 100 H CB 0.421 30.314 29.762 0.217 0.000 1.380 100 H HN 0.758 nan 8.280 nan 0.000 0.566 101 A N 1.028 123.683 122.820 -0.275 0.000 2.119 101 A HA 0.250 4.570 4.320 0.000 0.000 0.216 101 A C 1.411 178.618 177.584 -0.628 0.000 1.152 101 A CA 0.569 52.025 52.037 -0.968 0.000 0.708 101 A CB -0.036 18.404 19.000 -0.933 0.000 0.805 101 A HN 0.325 nan 8.150 nan 0.000 0.460 102 A N -0.945 121.468 122.820 -0.678 0.000 2.269 102 A HA 0.633 4.953 4.320 0.000 0.000 0.319 102 A C -0.061 177.337 177.584 -0.311 0.000 1.110 102 A CA -0.201 51.386 52.037 -0.750 0.000 0.847 102 A CB 0.525 18.756 19.000 -1.281 0.000 1.161 102 A HN 0.146 nan 8.150 nan 0.000 0.497 103 T N 0.524 114.967 114.554 -0.185 0.000 2.815 103 T HA 0.677 5.027 4.350 0.000 0.000 0.289 103 T C -0.002 174.666 174.700 -0.054 0.000 1.000 103 T CA 0.517 62.565 62.100 -0.087 0.000 0.958 103 T CB 0.900 69.742 68.868 -0.044 0.000 0.944 103 T HN 2.170 nan 8.240 nan 0.000 0.442 104 G N 1.864 110.638 108.800 -0.044 0.000 2.539 104 G HA2 0.430 4.390 3.960 0.000 0.000 0.686 104 G HA3 0.430 4.390 3.960 0.000 0.000 0.686 104 G C 0.129 175.019 174.900 -0.017 0.000 1.258 104 G CA -0.266 44.823 45.100 -0.019 0.000 0.846 104 G HN 1.749 nan 8.290 nan 0.000 0.647 105 A N -0.302 122.517 122.820 -0.002 0.000 2.640 105 A HA 0.106 4.426 4.320 0.000 0.000 0.300 105 A C 1.413 178.999 177.584 0.004 0.000 1.499 105 A CA 1.587 53.627 52.037 0.006 0.000 0.759 105 A CB -1.918 17.091 19.000 0.015 0.000 1.048 105 A HN 2.569 nan 8.150 nan 0.000 0.450 106 L N -3.769 117.454 121.223 -0.000 0.000 3.634 106 L HA -0.250 4.090 4.340 0.000 0.000 0.423 106 L C 1.576 178.442 176.870 -0.007 0.000 1.253 106 L CA 0.809 55.651 54.840 0.004 0.000 0.885 106 L CB -2.007 40.063 42.059 0.017 0.000 1.789 106 L HN 2.377 nan 8.230 nan 0.000 0.904 107 G N -1.697 107.085 108.800 -0.030 0.000 2.148 107 G HA2 0.038 3.998 3.960 0.000 0.000 0.254 107 G HA3 0.038 3.998 3.960 0.000 0.000 0.254 107 G C 1.170 176.049 174.900 -0.036 0.000 0.981 107 G CA 0.687 45.754 45.100 -0.056 0.000 0.670 107 G HN 1.882 nan 8.290 nan 0.000 0.528 108 G N -1.823 106.975 108.800 -0.005 0.000 2.218 108 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 108 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 108 G C 1.940 176.869 174.900 0.049 0.000 0.994 108 G CA 1.069 46.198 45.100 0.049 0.000 0.637 108 G HN 1.857 nan 8.290 nan 0.000 0.505 109 G N 0.812 109.625 108.800 0.022 0.000 2.432 109 G HA2 0.227 4.187 3.960 0.000 0.000 0.219 109 G HA3 0.227 4.187 3.960 0.000 0.000 0.219 109 G C 1.695 176.614 174.900 0.031 0.000 1.135 109 G CA 1.762 46.877 45.100 0.026 0.000 0.767 109 G HN 1.472 nan 8.290 nan 0.000 0.550 110 G N 0.177 108.993 108.800 0.027 0.000 2.598 110 G HA2 0.070 4.030 3.960 0.000 0.000 0.215 110 G HA3 0.070 4.030 3.960 0.000 0.000 0.215 110 G C 1.424 176.342 174.900 0.030 0.000 1.131 110 G CA 0.235 45.350 45.100 0.025 0.000 0.785 110 G HN 0.444 nan 8.290 nan 0.000 0.539 111 L N 0.554 121.800 121.223 0.040 0.000 2.766 111 L HA 0.201 4.541 4.340 0.000 0.000 0.242 111 L C 1.678 178.582 176.870 0.056 0.000 1.136 111 L CA 0.787 55.655 54.840 0.046 0.000 0.933 111 L CB 0.654 42.743 42.059 0.051 0.000 1.241 111 L HN 0.250 nan 8.230 nan 0.000 0.522 112 T N -5.067 109.524 114.554 0.062 0.000 3.288 112 T HA 0.209 4.559 4.350 0.000 0.000 0.293 112 T C 0.311 175.055 174.700 0.073 0.000 1.008 112 T CA -0.429 61.717 62.100 0.077 0.000 0.929 112 T CB -0.041 68.886 68.868 0.100 0.000 1.152 112 T HN 0.057 nan 8.240 nan 0.000 0.517 113 E N 2.655 122.886 120.200 0.052 0.000 2.220 113 E HA 0.317 4.667 4.350 0.000 0.000 0.272 113 E C -0.042 176.585 176.600 0.044 0.000 1.099 113 E CA -0.148 56.277 56.400 0.041 0.000 0.907 113 E CB 0.296 30.008 29.700 0.020 0.000 1.022 113 E HN 0.702 nan 8.360 nan 0.000 0.428 114 I N 0.644 121.250 120.570 0.059 0.000 2.418 114 I HA 0.375 4.545 4.170 0.000 0.000 0.287 114 I C -0.337 175.812 176.117 0.053 0.000 1.008 114 I CA -1.012 60.325 61.300 0.062 0.000 1.104 114 I CB 1.405 39.456 38.000 0.084 0.000 1.264 114 I HN 0.178 nan 8.210 nan 0.000 0.438 115 N N 6.031 124.751 118.700 0.034 0.000 2.424 115 N HA 0.326 5.066 4.740 0.000 0.000 0.257 115 N C -2.577 172.959 175.510 0.044 0.000 1.250 115 N CA -1.149 51.915 53.050 0.023 0.000 0.946 115 N CB 0.300 38.795 38.487 0.013 0.000 1.175 115 N HN 0.443 nan 8.380 nan 0.000 0.477 116 P HA 0.011 nan 4.420 nan 0.000 0.262 116 P C 0.563 177.887 177.300 0.040 0.000 1.182 116 P CA 0.955 64.086 63.100 0.051 0.000 0.761 116 P CB 0.362 32.087 31.700 0.041 0.000 0.795 117 G N 1.574 110.400 108.800 0.043 0.000 2.175 117 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 117 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 117 G C -0.075 174.846 174.900 0.035 0.000 0.982 117 G CA -0.313 44.807 45.100 0.034 0.000 0.641 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 E N -0.011 120.215 120.200 0.043 0.000 2.263 118 E HA 0.656 5.006 4.350 0.000 0.000 0.264 118 E C 0.036 176.668 176.600 0.053 0.000 0.923 118 E CA -0.806 55.621 56.400 0.044 0.000 0.802 118 E CB 1.644 31.369 29.700 0.043 0.000 1.228 118 E HN 0.488 nan 8.360 nan 0.000 0.417 119 K N -0.384 120.046 120.400 0.050 0.000 2.466 119 K HA 0.730 5.050 4.320 0.000 0.000 0.260 119 K C -1.016 175.617 176.600 0.055 0.000 1.011 119 K CA -0.740 55.581 56.287 0.057 0.000 0.871 119 K CB 2.425 34.955 32.500 0.050 0.000 1.404 119 K HN 0.408 nan 8.250 nan 0.000 0.450 120 T N 0.237 114.829 114.554 0.063 0.000 2.853 120 T HA 0.535 4.885 4.350 0.000 0.000 0.311 120 T C -1.786 172.954 174.700 0.066 0.000 1.307 120 T CA -0.812 61.325 62.100 0.062 0.000 1.019 120 T CB 1.020 69.930 68.868 0.070 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.628 124.233 120.570 0.058 0.000 2.439 121 I HA 0.516 4.686 4.170 0.000 0.000 0.285 121 I C -1.128 175.028 176.117 0.065 0.000 1.021 121 I CA -0.910 60.424 61.300 0.058 0.000 1.091 121 I CB 1.841 39.861 38.000 0.034 0.000 1.242 121 I HN 0.405 nan 8.210 nan 0.000 0.439 122 L N 7.272 128.549 121.223 0.091 0.000 2.329 122 L HA 0.608 4.948 4.340 0.000 0.000 0.279 122 L C -0.529 176.393 176.870 0.086 0.000 1.014 122 L CA -0.159 54.746 54.840 0.109 0.000 0.814 122 L CB 1.480 43.644 42.059 0.175 0.000 1.257 122 L HN 0.588 nan 8.230 nan 0.000 0.424 123 R N 4.592 125.138 120.500 0.077 0.000 2.534 123 R HA 0.652 4.992 4.340 0.000 0.000 0.301 123 R C -1.787 174.590 176.300 0.129 0.000 0.961 123 R CA -0.571 55.550 56.100 0.036 0.000 0.871 123 R CB 1.240 31.544 30.300 0.007 0.000 1.170 123 R HN 0.665 nan 8.270 nan 0.000 0.446 124 F N 0.688 120.611 119.950 -0.046 0.000 2.599 124 F HA 0.510 5.037 4.527 0.000 0.000 0.311 124 F C -1.217 174.537 175.800 -0.076 0.000 1.076 124 F CA -1.245 56.719 58.000 -0.060 0.000 0.937 124 F CB 1.317 40.212 39.000 -0.174 0.000 1.282 124 F HN 0.274 nan 8.300 nan 0.000 0.460 125 K N 2.183 122.594 120.400 0.018 0.000 2.258 125 K HA 0.668 4.988 4.320 0.000 0.000 0.284 125 K C -0.484 176.024 176.600 -0.153 0.000 1.051 125 K CA -0.538 55.529 56.287 -0.367 0.000 0.923 125 K CB 1.176 33.465 32.500 -0.352 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.915 126.555 122.820 -0.299 0.000 2.922 126 A HA 0.089 4.409 4.320 0.000 0.000 0.298 126 A C 0.996 178.516 177.584 -0.107 0.000 1.588 126 A CA -0.409 51.550 52.037 -0.130 0.000 1.288 126 A CB -0.514 18.375 19.000 -0.185 0.000 1.130 126 A HN 0.922 nan 8.150 nan 0.000 0.557 127 T N -1.134 113.377 114.554 -0.071 0.000 3.055 127 T HA 0.099 4.449 4.350 0.000 0.000 0.265 127 T C 0.638 175.341 174.700 0.005 0.000 1.111 127 T CA 0.858 62.929 62.100 -0.048 0.000 1.118 127 T CB -0.153 68.695 68.868 -0.034 0.000 0.909 127 T HN 0.508 nan 8.240 nan 0.000 0.501 128 K N 2.470 122.890 120.400 0.033 0.000 2.345 128 K HA 0.460 4.780 4.320 0.000 0.000 0.255 128 K C -3.085 173.661 176.600 0.243 0.000 0.934 128 K CA -2.455 53.916 56.287 0.140 0.000 0.801 128 K CB 2.294 34.920 32.500 0.211 0.000 1.137 128 K HN 0.063 nan 8.250 nan 0.000 0.424 129 P HA 0.328 nan 4.420 nan 0.000 0.285 129 P C -0.327 177.027 177.300 0.089 0.000 1.259 129 P CA -0.081 63.172 63.100 0.255 0.000 0.794 129 P CB 1.575 33.431 31.700 0.259 0.000 0.940 130 G N 1.066 109.814 108.800 -0.087 0.000 2.337 130 G HA2 0.354 4.314 3.960 0.000 0.000 0.298 130 G HA3 0.354 4.314 3.960 0.000 0.000 0.298 130 G C -1.159 173.381 174.900 -0.599 0.000 1.335 130 G CA -0.421 44.068 45.100 -1.018 0.000 0.875 130 G HN 0.485 nan 8.290 nan 0.000 0.579 131 V N -1.980 117.469 119.914 -0.775 0.000 2.539 131 V HA 0.930 5.050 4.120 0.000 0.000 0.292 131 V C -0.560 175.273 176.094 -0.435 0.000 1.045 131 V CA -0.905 61.202 62.300 -0.322 0.000 0.945 131 V CB 0.878 32.578 31.823 -0.205 0.000 0.993 131 V HN 0.761 nan 8.190 nan 0.000 0.464 132 F N 1.500 121.414 119.950 -0.059 0.000 2.591 132 F HA 0.616 5.143 4.527 0.000 0.000 0.309 132 F C 0.038 175.824 175.800 -0.024 0.000 1.098 132 F CA -1.018 56.989 58.000 0.012 0.000 0.937 132 F CB 2.204 41.249 39.000 0.075 0.000 1.250 132 F HN 0.424 nan 8.300 nan 0.000 0.447 133 V N 2.755 122.730 119.914 0.102 0.000 2.843 133 V HA 0.078 4.198 4.120 0.000 0.000 0.305 133 V C -0.665 175.298 176.094 -0.218 0.000 1.065 133 V CA -0.087 62.116 62.300 -0.161 0.000 1.116 133 V CB 0.607 32.263 31.823 -0.279 0.000 0.968 133 V HN 0.644 nan 8.190 nan 0.000 0.487 134 Y N 2.734 122.866 120.300 -0.281 0.000 2.524 134 Y HA 0.881 5.431 4.550 0.000 0.000 0.344 134 Y C -0.520 175.211 175.900 -0.281 0.000 1.012 134 Y CA -1.396 56.423 58.100 -0.469 0.000 1.068 134 Y CB 1.509 39.509 38.460 -0.767 0.000 1.249 134 Y HN 0.855 nan 8.280 nan 0.000 0.468 135 H N -0.258 118.790 119.070 -0.037 0.000 3.037 135 H HA 0.470 5.026 4.556 0.000 0.000 0.336 135 H C -1.529 173.950 175.328 0.253 0.000 1.323 135 H CA -1.550 54.583 56.048 0.142 0.000 1.159 135 H CB 0.675 30.455 29.762 0.030 0.000 1.882 135 H HN 1.136 nan 8.280 nan 0.000 0.535 136 C N 1.797 121.411 119.300 0.524 0.000 2.652 136 C HA 0.761 5.221 4.460 0.000 0.000 0.412 136 C C 0.734 175.926 174.990 0.336 0.000 1.294 136 C CA 0.704 59.935 59.018 0.354 0.000 2.127 136 C CB -1.017 26.872 27.740 0.249 0.000 2.691 136 C HN 1.005 nan 8.230 nan 0.000 0.615 137 A N 6.305 129.223 122.820 0.163 0.000 3.422 137 A HA 0.510 4.830 4.320 0.000 0.000 0.271 137 A C -2.938 174.650 177.584 0.007 0.000 1.104 137 A CA -0.666 51.452 52.037 0.136 0.000 0.899 137 A CB 0.213 19.337 19.000 0.206 0.000 1.309 137 A HN 0.710 nan 8.150 nan 0.000 0.580 138 P HA 0.377 nan 4.420 nan 0.000 0.276 138 P C -2.705 174.559 177.300 -0.061 0.000 1.243 138 P CA -1.154 61.859 63.100 -0.145 0.000 0.768 138 P CB 0.247 31.740 31.700 -0.345 0.000 0.856 139 P HA -0.013 nan 4.420 nan 0.000 0.261 139 P C 1.167 178.472 177.300 0.008 0.000 1.173 139 P CA 1.504 64.607 63.100 0.005 0.000 0.760 139 P CB -0.004 31.699 31.700 0.005 0.000 0.783 140 G N 3.001 111.819 108.800 0.031 0.000 2.225 140 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 140 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 140 G C 0.519 175.470 174.900 0.085 0.000 0.988 140 G CA 0.051 45.177 45.100 0.044 0.000 0.625 140 G HN 0.492 nan 8.290 nan 0.000 0.527 141 M N 0.685 120.347 119.600 0.103 0.000 2.687 141 M HA 0.315 4.795 4.480 0.000 0.000 0.413 141 M C 1.861 178.316 176.300 0.257 0.000 1.216 141 M CA -0.002 55.442 55.300 0.240 0.000 0.871 141 M CB 0.483 33.244 32.600 0.268 0.000 1.481 141 M HN 0.055 nan 8.290 nan 0.000 0.521 142 V N 2.447 122.455 119.914 0.156 0.000 2.223 142 V HA -0.150 3.970 4.120 0.000 0.000 0.244 142 V C -0.324 175.876 176.094 0.177 0.000 1.045 142 V CA 2.253 64.635 62.300 0.136 0.000 1.000 142 V CB -1.729 30.161 31.823 0.111 0.000 0.635 142 V HN 0.255 nan 8.190 nan 0.000 0.445 143 P HA -0.194 nan 4.420 nan 0.000 0.218 143 P C 1.425 178.864 177.300 0.232 0.000 1.149 143 P CA 1.608 64.781 63.100 0.122 0.000 0.817 143 P CB -0.182 31.552 31.700 0.056 0.000 0.785 144 W N 1.304 122.686 121.300 0.137 0.000 2.358 144 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 144 W C 2.473 179.111 176.519 0.200 0.000 1.208 144 W CA 1.590 59.041 57.345 0.176 0.000 1.274 144 W CB -1.296 28.346 29.460 0.304 0.000 1.138 144 W HN 0.104 nan 8.180 nan 0.000 0.515 145 H N -1.393 117.683 119.070 0.009 0.000 2.357 145 H HA -0.140 4.416 4.556 0.000 0.000 0.301 145 H C 2.183 177.462 175.328 -0.081 0.000 1.082 145 H CA 1.935 57.896 56.048 -0.146 0.000 1.342 145 H CB -0.460 29.295 29.762 -0.011 0.000 1.389 145 H HN -0.007 nan 8.280 nan 0.000 0.511 146 V N 1.302 121.288 119.914 0.121 0.000 2.295 146 V HA -0.198 3.922 4.120 0.000 0.000 0.246 146 V C 2.704 178.805 176.094 0.011 0.000 1.049 146 V CA 1.730 64.054 62.300 0.040 0.000 1.024 146 V CB -0.491 31.298 31.823 -0.057 0.000 0.648 146 V HN 0.398 nan 8.190 nan 0.000 0.447 147 V N -2.675 117.270 119.914 0.052 0.000 3.573 147 V HA 0.098 4.218 4.120 0.000 0.000 0.270 147 V C 1.620 177.814 176.094 0.166 0.000 1.221 147 V CA 1.404 63.770 62.300 0.110 0.000 1.163 147 V CB -0.150 31.821 31.823 0.247 0.000 0.847 147 V HN 0.424 nan 8.190 nan 0.000 0.468 148 S N 0.907 116.628 115.700 0.034 0.000 2.605 148 S HA 0.475 4.945 4.470 0.000 0.000 0.217 148 S C 1.569 176.218 174.600 0.080 0.000 0.958 148 S CA 0.672 58.886 58.200 0.022 0.000 0.919 148 S CB 0.204 63.200 63.200 -0.339 0.000 0.780 148 S HN 1.338 nan 8.310 nan 0.000 0.507 149 G N 1.500 110.329 108.800 0.049 0.000 2.159 149 G HA2 -0.244 3.716 3.960 0.000 0.000 0.227 149 G HA3 -0.244 3.716 3.960 0.000 0.000 0.227 149 G C 0.189 175.088 174.900 -0.002 0.000 0.986 149 G CA -0.033 45.079 45.100 0.020 0.000 0.651 149 G HN 0.482 nan 8.290 nan 0.000 0.523 150 M N 1.722 121.310 119.600 -0.021 0.000 3.586 150 M HA 0.423 4.903 4.480 0.000 0.000 0.225 150 M C 0.247 176.696 176.300 0.249 0.000 1.428 150 M CA 0.128 55.409 55.300 -0.032 0.000 1.613 150 M CB -0.619 31.872 32.600 -0.182 0.000 1.063 150 M HN 0.574 nan 8.290 nan 0.000 0.593 151 N N 0.070 118.923 118.700 0.255 0.000 2.859 151 N HA 0.858 5.598 4.740 0.000 0.000 0.250 151 N C -0.853 174.551 175.510 -0.176 0.000 1.341 151 N CA -0.863 52.244 53.050 0.094 0.000 0.881 151 N CB 1.316 39.814 38.487 0.018 0.000 1.516 151 N HN 0.194 nan 8.380 nan 0.000 0.503 152 G N -0.758 107.571 108.800 -0.786 0.000 2.772 152 G HA2 0.899 4.859 3.960 0.000 0.000 0.284 152 G HA3 0.899 4.859 3.960 0.000 0.000 0.284 152 G C -1.771 172.594 174.900 -0.891 0.000 1.217 152 G CA -0.280 44.325 45.100 -0.825 0.000 0.831 152 G HN 1.086 nan 8.290 nan 0.000 0.523 153 A N -0.979 121.419 122.820 -0.704 0.000 2.609 153 A HA 0.818 5.138 4.320 0.000 0.000 0.291 153 A C -0.981 176.567 177.584 -0.060 0.000 1.096 153 A CA -0.190 51.636 52.037 -0.351 0.000 0.684 153 A CB 1.223 19.983 19.000 -0.401 0.000 1.282 153 A HN 1.868 nan 8.150 nan 0.000 0.412 154 I N -1.796 118.829 120.570 0.092 0.000 2.957 154 I HA 0.863 5.033 4.170 0.000 0.000 0.310 154 I C -0.698 175.456 176.117 0.061 0.000 1.063 154 I CA -1.180 60.169 61.300 0.080 0.000 1.033 154 I CB 2.213 40.321 38.000 0.181 0.000 1.230 154 I HN 0.764 nan 8.210 nan 0.000 0.447 155 M N 4.504 124.115 119.600 0.018 0.000 2.190 155 M HA 0.534 5.014 4.480 0.000 0.000 0.312 155 M C -1.861 174.477 176.300 0.064 0.000 0.990 155 M CA -0.698 54.630 55.300 0.047 0.000 0.927 155 M CB 1.824 34.405 32.600 -0.031 0.000 1.571 155 M HN 0.535 nan 8.290 nan 0.000 0.427 156 V N 6.741 126.753 119.914 0.164 0.000 2.294 156 V HA 0.334 4.454 4.120 0.000 0.000 0.272 156 V C -0.020 176.173 176.094 0.165 0.000 1.027 156 V CA -0.579 61.794 62.300 0.121 0.000 0.823 156 V CB 0.704 32.628 31.823 0.169 0.000 1.030 156 V HN 0.823 nan 8.190 nan 0.000 0.457 157 L N 7.151 128.350 121.223 -0.040 0.000 2.417 157 L HA 0.344 4.684 4.340 0.000 0.000 0.268 157 L C -2.038 174.853 176.870 0.035 0.000 1.158 157 L CA -1.559 53.239 54.840 -0.070 0.000 0.819 157 L CB 1.006 42.862 42.059 -0.339 0.000 1.112 157 L HN 0.370 nan 8.230 nan 0.000 0.458 158 P HA 0.073 nan 4.420 nan 0.000 0.269 158 P C -0.007 177.393 177.300 0.166 0.000 1.215 158 P CA -0.153 62.997 63.100 0.084 0.000 0.780 158 P CB 0.482 32.190 31.700 0.013 0.000 0.898 159 R N 1.482 122.066 120.500 0.140 0.000 2.152 159 R HA -0.109 4.231 4.340 0.000 0.000 0.232 159 R C 0.885 177.229 176.300 0.074 0.000 1.117 159 R CA 1.113 57.288 56.100 0.126 0.000 0.981 159 R CB -0.145 30.177 30.300 0.036 0.000 0.870 159 R HN 0.560 nan 8.270 nan 0.000 0.451 160 E N 0.489 120.724 120.200 0.057 0.000 2.419 160 E HA 0.134 4.484 4.350 0.000 0.000 0.190 160 E C 0.737 177.428 176.600 0.152 0.000 1.040 160 E CA 0.299 56.742 56.400 0.071 0.000 0.900 160 E CB 0.465 30.176 29.700 0.019 0.000 1.054 160 E HN 0.409 nan 8.360 nan 0.000 0.462 161 G N 1.160 110.028 108.800 0.113 0.000 2.750 161 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 161 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 161 G C -0.219 174.701 174.900 0.034 0.000 1.367 161 G CA -0.575 44.555 45.100 0.050 0.000 0.871 161 G HN 0.200 nan 8.290 nan 0.000 0.560 162 L N 0.534 121.696 121.223 -0.102 0.000 2.436 162 L HA 0.640 4.980 4.340 0.000 0.000 0.265 162 L C 0.565 177.432 176.870 -0.004 0.000 1.168 162 L CA -0.510 54.229 54.840 -0.168 0.000 0.815 162 L CB 1.040 42.909 42.059 -0.318 0.000 1.109 162 L HN 0.684 nan 8.230 nan 0.000 0.462 163 H N -1.091 117.913 119.070 -0.110 0.000 2.928 163 H HA 0.302 4.858 4.556 -0.000 0.000 0.371 163 H C -0.819 174.496 175.328 -0.022 0.000 1.186 163 H CA -1.082 54.918 56.048 -0.081 0.000 1.134 163 H CB 1.236 30.969 29.762 -0.047 0.000 1.824 163 H HN 0.604 nan 8.280 nan 0.000 0.554 164 D N -0.357 119.999 120.400 -0.074 0.000 2.398 164 D HA 0.102 4.742 4.640 0.000 0.000 0.264 164 D C 1.571 177.897 176.300 0.043 0.000 1.263 164 D CA -0.150 53.766 54.000 -0.139 0.000 1.037 164 D CB 0.025 40.633 40.800 -0.321 0.000 1.101 164 D HN 0.657 nan 8.370 nan 0.000 0.551 165 G N -1.276 107.544 108.800 0.033 0.000 2.625 165 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 165 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 165 G C 0.875 175.806 174.900 0.051 0.000 1.132 165 G CA 0.260 45.395 45.100 0.058 0.000 0.782 165 G HN 0.326 nan 8.290 nan 0.000 0.538 166 K N -0.362 120.064 120.400 0.043 0.000 2.592 166 K HA 0.264 4.584 4.320 0.000 0.000 0.203 166 K C 1.195 177.822 176.600 0.044 0.000 1.070 166 K CA 0.191 56.499 56.287 0.035 0.000 1.062 166 K CB 0.931 33.445 32.500 0.024 0.000 0.814 166 K HN 0.265 nan 8.250 nan 0.000 0.502 167 G N 1.727 110.574 108.800 0.078 0.000 2.159 167 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 167 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 167 G C -0.018 174.987 174.900 0.175 0.000 0.977 167 G CA 0.202 45.384 45.100 0.137 0.000 0.652 167 G HN 0.206 nan 8.290 nan 0.000 0.531 168 K N 0.941 121.365 120.400 0.040 0.000 2.205 168 K HA 0.714 5.034 4.320 0.000 0.000 0.279 168 K C 0.796 177.234 176.600 -0.270 0.000 1.027 168 K CA 0.493 56.735 56.287 -0.075 0.000 0.932 168 K CB 1.213 33.660 32.500 -0.087 0.000 1.032 168 K HN 0.658 nan 8.250 nan 0.000 0.466 169 A N 3.861 126.432 122.820 -0.413 0.000 2.511 169 A HA 0.267 4.587 4.320 0.000 0.000 0.242 169 A C -0.595 176.723 177.584 -0.444 0.000 1.069 169 A CA 0.007 51.649 52.037 -0.659 0.000 0.763 169 A CB -0.154 18.563 19.000 -0.473 0.000 1.001 169 A HN 0.671 nan 8.150 nan 0.000 0.498 170 L N 2.842 123.792 121.223 -0.454 0.000 2.342 170 L HA 0.376 4.716 4.340 0.000 0.000 0.276 170 L C -0.389 176.404 176.870 -0.127 0.000 0.997 170 L CA -0.198 54.378 54.840 -0.440 0.000 0.838 170 L CB 1.979 43.572 42.059 -0.777 0.000 1.224 170 L HN 0.701 nan 8.230 nan 0.000 0.416 171 T N 1.896 116.485 114.554 0.057 0.000 2.791 171 T HA 0.408 4.758 4.350 0.000 0.000 0.288 171 T C -0.498 174.352 174.700 0.249 0.000 0.999 171 T CA -0.439 61.685 62.100 0.040 0.000 0.952 171 T CB 0.445 69.273 68.868 -0.067 0.000 0.938 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 Y N 0.912 121.359 120.300 0.246 0.000 2.301 172 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 172 Y C 0.809 176.700 175.900 -0.016 0.000 1.242 172 Y CA -1.022 57.091 58.100 0.022 0.000 1.323 172 Y CB 0.509 38.932 38.460 -0.061 0.000 1.266 172 Y HN 0.417 nan 8.280 nan 0.000 0.527 173 D N 0.918 121.388 120.400 0.117 0.000 2.213 173 D HA -0.013 4.627 4.640 0.000 0.000 0.205 173 D C 0.087 176.451 176.300 0.107 0.000 0.961 173 D CA 1.134 55.173 54.000 0.066 0.000 0.853 173 D CB 0.276 41.098 40.800 0.035 0.000 0.967 173 D HN 0.747 nan 8.370 nan 0.000 0.496 174 K N -0.339 120.149 120.400 0.147 0.000 2.555 174 K HA 0.562 4.883 4.320 0.000 0.000 0.279 174 K C -1.559 175.009 176.600 -0.053 0.000 0.986 174 K CA -0.838 55.481 56.287 0.054 0.000 0.880 174 K CB 2.337 34.790 32.500 -0.077 0.000 1.474 174 K HN -0.071 nan 8.250 nan 0.000 0.433 175 I N 1.374 121.829 120.570 -0.192 0.000 2.582 175 I HA 0.497 4.667 4.170 0.000 0.000 0.292 175 I C -1.898 174.028 176.117 -0.319 0.000 1.066 175 I CA -0.886 60.244 61.300 -0.282 0.000 1.053 175 I CB 1.604 39.413 38.000 -0.318 0.000 1.241 175 I HN 0.707 nan 8.210 nan 0.000 0.421 176 Y N 6.050 126.326 120.300 -0.040 0.000 2.499 176 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 176 Y C -1.097 174.801 175.900 -0.004 0.000 0.987 176 Y CA -0.540 57.515 58.100 -0.075 0.000 1.044 176 Y CB 1.769 40.133 38.460 -0.159 0.000 1.245 176 Y HN 0.417 nan 8.280 nan 0.000 0.461 177 Y N 2.642 122.954 120.300 0.021 0.000 2.356 177 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 177 Y C -1.402 174.419 175.900 -0.132 0.000 0.958 177 Y CA -1.894 56.179 58.100 -0.046 0.000 1.196 177 Y CB 0.792 39.236 38.460 -0.028 0.000 1.137 177 Y HN 0.347 nan 8.280 nan 0.000 0.485 178 V N 6.703 126.363 119.914 -0.424 0.000 2.318 178 V HA 0.494 4.614 4.120 0.000 0.000 0.271 178 V C 0.599 176.156 176.094 -0.895 0.000 1.030 178 V CA -0.457 61.422 62.300 -0.701 0.000 0.844 178 V CB 0.907 32.325 31.823 -0.675 0.000 1.015 178 V HN 0.992 nan 8.190 nan 0.000 0.460 179 G N 3.569 111.795 108.800 -0.957 0.000 2.325 179 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 179 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 179 G C -0.449 174.271 174.900 -0.299 0.000 1.134 179 G CA -0.286 44.452 45.100 -0.604 0.000 0.876 179 G HN 0.707 nan 8.290 nan 0.000 0.452 180 E N 1.358 121.453 120.200 -0.176 0.000 2.175 180 E HA 0.422 4.772 4.350 0.000 0.000 0.278 180 E C -0.780 175.768 176.600 -0.088 0.000 0.969 180 E CA -0.702 55.721 56.400 0.038 0.000 0.796 180 E CB 1.257 31.100 29.700 0.238 0.000 1.104 180 E HN 0.343 nan 8.360 nan 0.000 0.395 181 Q N 3.563 123.250 119.800 -0.189 0.000 2.321 181 Q HA 0.203 4.543 4.340 0.000 0.000 0.270 181 Q C -1.769 173.952 176.000 -0.465 0.000 1.032 181 Q CA -0.833 54.729 55.803 -0.402 0.000 0.784 181 Q CB 1.333 29.664 28.738 -0.678 0.000 1.264 181 Q HN 0.550 nan 8.270 nan 0.000 0.448 182 D N 3.355 123.534 120.400 -0.368 0.000 2.280 182 D HA 0.285 4.925 4.640 0.000 0.000 0.243 182 D C -0.790 175.270 176.300 -0.401 0.000 1.129 182 D CA -0.105 53.699 54.000 -0.327 0.000 0.848 182 D CB 0.386 41.106 40.800 -0.133 0.000 1.107 182 D HN 0.213 nan 8.370 nan 0.000 0.471 183 F N 1.006 120.790 119.950 -0.277 0.000 2.507 183 F HA 0.372 4.899 4.527 0.000 0.000 0.327 183 F C -0.379 175.155 175.800 -0.443 0.000 1.068 183 F CA -1.084 56.800 58.000 -0.193 0.000 0.965 183 F CB 1.529 40.425 39.000 -0.175 0.000 1.192 183 F HN 0.195 nan 8.300 nan 0.000 0.476 184 Y N 1.504 121.969 120.300 0.275 0.000 2.787 184 Y HA 0.480 5.030 4.550 -0.000 0.000 0.352 184 Y C -0.659 175.348 175.900 0.180 0.000 1.027 184 Y CA -0.909 57.307 58.100 0.194 0.000 1.219 184 Y CB 0.991 39.539 38.460 0.147 0.000 1.110 184 Y HN 0.142 nan 8.280 nan 0.000 0.614 185 V N 4.298 124.357 119.914 0.242 0.000 2.406 185 V HA 0.342 4.462 4.120 0.000 0.000 0.272 185 V C -2.121 174.182 176.094 0.347 0.000 1.043 185 V CA -2.293 60.136 62.300 0.215 0.000 0.915 185 V CB 1.161 32.968 31.823 -0.026 0.000 0.988 185 V HN 0.388 nan 8.190 nan 0.000 0.466 186 P HA 0.277 nan 4.420 nan 0.000 0.269 186 P C -0.443 177.029 177.300 0.287 0.000 1.209 186 P CA -0.058 63.218 63.100 0.293 0.000 0.776 186 P CB 0.582 32.480 31.700 0.330 0.000 0.876 187 R N 1.347 121.945 120.500 0.163 0.000 2.778 187 R HA 0.382 4.722 4.340 0.000 0.000 0.277 187 R C 0.051 176.362 176.300 0.018 0.000 0.977 187 R CA -0.800 55.323 56.100 0.039 0.000 0.950 187 R CB 1.035 31.291 30.300 -0.072 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.139 120.524 120.400 -0.024 0.000 2.478 188 D HA 0.005 4.645 4.640 0.000 0.000 0.269 188 D C 0.483 176.764 176.300 -0.032 0.000 1.232 188 D CA -0.387 53.599 54.000 -0.024 0.000 1.059 188 D CB 0.526 41.304 40.800 -0.037 0.000 1.104 188 D HN 0.296 nan 8.370 nan 0.000 0.566 189 E N -0.860 119.325 120.200 -0.026 0.000 2.274 189 E HA -0.080 4.270 4.350 0.000 0.000 0.194 189 E C 0.905 177.483 176.600 -0.037 0.000 0.996 189 E CA 0.423 56.808 56.400 -0.026 0.000 0.840 189 E CB -0.204 29.486 29.700 -0.018 0.000 0.772 189 E HN 0.383 nan 8.360 nan 0.000 0.491 190 N N 0.052 118.725 118.700 -0.046 0.000 2.521 190 N HA -0.040 4.700 4.740 0.000 0.000 0.188 190 N C 1.116 176.578 175.510 -0.079 0.000 1.146 190 N CA 0.934 53.951 53.050 -0.054 0.000 0.893 190 N CB 0.508 38.964 38.487 -0.051 0.000 0.975 190 N HN 0.262 nan 8.380 nan 0.000 0.451 191 G N 0.297 109.038 108.800 -0.097 0.000 2.148 191 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 191 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 191 G C -0.060 174.685 174.900 -0.258 0.000 0.981 191 G CA 0.086 45.094 45.100 -0.152 0.000 0.670 191 G HN 0.146 nan 8.290 nan 0.000 0.528 192 K N -0.041 120.235 120.400 -0.207 0.000 2.130 192 K HA 0.464 4.784 4.320 0.000 0.000 0.268 192 K C 0.268 176.740 176.600 -0.214 0.000 0.983 192 K CA -0.849 55.298 56.287 -0.232 0.000 0.893 192 K CB 0.750 33.189 32.500 -0.102 0.000 1.066 192 K HN 0.268 nan 8.250 nan 0.000 0.450 193 Y N 1.519 121.826 120.300 0.012 0.000 2.597 193 Y HA -0.020 4.530 4.550 -0.000 0.000 0.336 193 Y C 1.131 177.016 175.900 -0.024 0.000 1.216 193 Y CA 0.353 58.467 58.100 0.022 0.000 1.463 193 Y CB 0.503 38.990 38.460 0.045 0.000 1.303 193 Y HN 0.199 nan 8.280 nan 0.000 0.576 194 K N 3.463 123.941 120.400 0.131 0.000 2.118 194 K HA 0.345 4.665 4.320 0.000 0.000 0.264 194 K C -0.691 175.814 176.600 -0.159 0.000 1.000 194 K CA -0.791 55.440 56.287 -0.093 0.000 0.929 194 K CB 0.909 33.279 32.500 -0.217 0.000 1.021 194 K HN 0.508 nan 8.250 nan 0.000 0.463 195 K N 1.716 121.936 120.400 -0.300 0.000 2.203 195 K HA 0.382 4.702 4.320 0.000 0.000 0.251 195 K C -1.271 175.080 176.600 -0.414 0.000 0.944 195 K CA -0.721 55.439 56.287 -0.210 0.000 0.829 195 K CB 1.222 33.667 32.500 -0.091 0.000 1.125 195 K HN 0.364 nan 8.250 nan 0.000 0.430 196 Y N 0.416 120.814 120.300 0.163 0.000 2.425 196 Y HA 0.146 4.696 4.550 0.000 0.000 0.344 196 Y C 1.024 177.074 175.900 0.250 0.000 0.969 196 Y CA -0.738 57.479 58.100 0.195 0.000 1.052 196 Y CB 1.918 40.503 38.460 0.209 0.000 1.215 196 Y HN 0.667 nan 8.280 nan 0.000 0.451 197 E N 1.992 122.344 120.200 0.254 0.000 2.077 197 E HA -0.044 4.306 4.350 0.000 0.000 0.193 197 E C 0.156 176.830 176.600 0.123 0.000 0.989 197 E CA 1.245 57.746 56.400 0.168 0.000 0.800 197 E CB 0.175 29.934 29.700 0.099 0.000 0.746 197 E HN 0.576 nan 8.360 nan 0.000 0.452 198 A N 0.038 122.875 122.820 0.028 0.000 2.413 198 A HA 0.398 4.718 4.320 0.000 0.000 0.307 198 A C -2.198 175.136 177.584 -0.417 0.000 1.087 198 A CA -1.460 50.477 52.037 -0.167 0.000 0.750 198 A CB 0.991 19.957 19.000 -0.056 0.000 1.296 198 A HN -0.191 nan 8.150 nan 0.000 0.423 199 P HA -0.083 nan 4.420 nan 0.000 0.216 199 P C 1.599 178.907 177.300 0.014 0.000 1.150 199 P CA 1.997 64.871 63.100 -0.377 0.000 0.837 199 P CB 0.155 31.759 31.700 -0.160 0.000 0.786 200 G N 0.033 108.842 108.800 0.015 0.000 2.432 200 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 200 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 200 G C 1.074 175.949 174.900 -0.042 0.000 1.135 200 G CA 0.680 45.793 45.100 0.022 0.000 0.767 200 G HN 0.180 nan 8.290 nan 0.000 0.550 201 D N 0.994 121.362 120.400 -0.053 0.000 2.218 201 D HA -0.003 4.637 4.640 0.000 0.000 0.204 201 D C 2.550 178.687 176.300 -0.271 0.000 0.976 201 D CA 1.061 55.043 54.000 -0.031 0.000 0.853 201 D CB -0.174 40.710 40.800 0.140 0.000 0.939 201 D HN 0.370 nan 8.370 nan 0.000 0.481 202 A N -0.479 122.032 122.820 -0.515 0.000 2.178 202 A HA -0.038 4.282 4.320 0.000 0.000 0.211 202 A C 1.884 179.242 177.584 -0.377 0.000 1.157 202 A CA 0.047 51.516 52.037 -0.948 0.000 0.780 202 A CB -0.577 17.978 19.000 -0.742 0.000 0.828 202 A HN 0.265 nan 8.150 nan 0.000 0.476 203 Y N 1.145 121.211 120.300 -0.390 0.000 2.070 203 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 203 Y C 2.355 177.999 175.900 -0.427 0.000 1.148 203 Y CA 2.360 60.089 58.100 -0.618 0.000 1.125 203 Y CB 0.031 37.977 38.460 -0.857 0.000 0.975 203 Y HN 0.321 nan 8.280 nan 0.000 0.492 204 E N 0.227 120.240 120.200 -0.312 0.000 2.077 204 E HA -0.201 4.149 4.350 0.000 0.000 0.193 204 E C 1.824 178.273 176.600 -0.251 0.000 0.989 204 E CA 1.510 57.730 56.400 -0.301 0.000 0.800 204 E CB -0.449 29.198 29.700 -0.088 0.000 0.746 204 E HN 0.613 nan 8.360 nan 0.000 0.452 205 D N 0.020 120.329 120.400 -0.153 0.000 2.178 205 D HA -0.081 4.559 4.640 0.000 0.000 0.201 205 D C 1.849 178.114 176.300 -0.058 0.000 0.980 205 D CA 1.156 55.128 54.000 -0.047 0.000 0.842 205 D CB -0.312 40.542 40.800 0.089 0.000 0.948 205 D HN 0.130 nan 8.370 nan 0.000 0.472 206 T N 0.247 114.721 114.554 -0.133 0.000 2.812 206 T HA -0.056 4.294 4.350 0.000 0.000 0.264 206 T C 2.249 176.871 174.700 -0.130 0.000 1.042 206 T CA 0.468 62.540 62.100 -0.047 0.000 1.140 206 T CB -0.195 68.695 68.868 0.037 0.000 0.870 206 T HN -0.033 nan 8.240 nan 0.000 0.445 207 V N 1.711 121.408 119.914 -0.360 0.000 2.392 207 V HA -0.203 3.917 4.120 0.000 0.000 0.249 207 V C 2.490 178.467 176.094 -0.194 0.000 1.059 207 V CA 1.687 63.773 62.300 -0.357 0.000 1.051 207 V CB -0.537 30.936 31.823 -0.583 0.000 0.658 207 V HN 0.447 nan 8.190 nan 0.000 0.455 208 K N -0.044 120.270 120.400 -0.144 0.000 2.063 208 K HA -0.169 4.151 4.320 0.000 0.000 0.208 208 K C 2.014 178.606 176.600 -0.012 0.000 1.048 208 K CA 1.775 58.023 56.287 -0.065 0.000 0.928 208 K CB -0.178 32.301 32.500 -0.036 0.000 0.713 208 K HN 0.353 nan 8.250 nan 0.000 0.442 209 V N 1.362 121.296 119.914 0.033 0.000 2.358 209 V HA -0.264 3.856 4.120 0.000 0.000 0.246 209 V C 2.342 178.504 176.094 0.114 0.000 1.047 209 V CA 1.879 64.256 62.300 0.128 0.000 1.035 209 V CB -0.424 31.537 31.823 0.229 0.000 0.658 209 V HN 0.381 nan 8.190 nan 0.000 0.452 210 M N -0.476 119.083 119.600 -0.068 0.000 2.106 210 M HA -0.218 4.262 4.480 0.000 0.000 0.259 210 M C 2.367 178.544 176.300 -0.206 0.000 1.068 210 M CA 1.928 56.988 55.300 -0.400 0.000 1.100 210 M CB -0.491 31.858 32.600 -0.418 0.000 1.351 210 M HN 0.177 nan 8.290 nan 0.000 0.404 211 R N -0.297 120.140 120.500 -0.104 0.000 2.237 211 R HA -0.074 4.266 4.340 0.000 0.000 0.219 211 R C 2.187 178.481 176.300 -0.009 0.000 1.080 211 R CA 1.631 57.695 56.100 -0.059 0.000 0.995 211 R CB -0.613 29.656 30.300 -0.051 0.000 0.875 211 R HN 0.539 nan 8.270 nan 0.000 0.462 212 T N -1.278 113.294 114.554 0.029 0.000 3.051 212 T HA -0.013 4.337 4.350 0.000 0.000 0.269 212 T C 1.135 175.886 174.700 0.086 0.000 1.127 212 T CA 0.461 62.599 62.100 0.062 0.000 1.107 212 T CB -0.249 68.673 68.868 0.090 0.000 0.898 212 T HN 0.310 nan 8.240 nan 0.000 0.517 213 L N 0.175 121.457 121.223 0.098 0.000 4.179 213 L HA -0.142 4.198 4.340 0.000 0.000 0.418 213 L C -0.430 176.573 176.870 0.221 0.000 1.168 213 L CA 0.633 55.558 54.840 0.142 0.000 0.972 213 L CB -2.826 39.280 42.059 0.078 0.000 2.005 213 L HN 0.387 nan 8.230 nan 0.000 0.935 214 T N 0.369 115.087 114.554 0.274 0.000 2.934 214 T HA 0.437 4.787 4.350 0.000 0.000 0.328 214 T C -2.221 172.551 174.700 0.120 0.000 1.068 214 T CA -1.059 61.139 62.100 0.164 0.000 1.018 214 T CB 1.860 70.788 68.868 0.101 0.000 1.009 214 T HN -0.061 nan 8.240 nan 0.000 0.471 215 P HA 0.143 nan 4.420 nan 0.000 0.271 215 P C 1.126 178.307 177.300 -0.197 0.000 1.218 215 P CA -0.250 62.537 63.100 -0.522 0.000 0.780 215 P CB 0.694 32.054 31.700 -0.566 0.000 0.901 216 T N -1.502 112.979 114.554 -0.121 0.000 3.014 216 T HA 0.006 4.356 4.350 0.000 0.000 0.263 216 T C 0.244 174.817 174.700 -0.212 0.000 1.078 216 T CA 0.930 63.023 62.100 -0.012 0.000 1.135 216 T CB -0.538 68.466 68.868 0.227 0.000 0.895 216 T HN 0.492 nan 8.240 nan 0.000 0.480 217 H N -0.739 118.252 119.070 -0.131 0.000 2.894 217 H HA 0.702 5.258 4.556 0.000 0.000 0.367 217 H C -1.499 173.737 175.328 -0.152 0.000 1.144 217 H CA -0.836 55.149 56.048 -0.105 0.000 1.180 217 H CB 2.299 32.041 29.762 -0.034 0.000 1.758 217 H HN 0.020 nan 8.280 nan 0.000 0.541 218 V N 3.497 123.363 119.914 -0.079 0.000 2.447 218 V HA 0.510 4.630 4.120 0.000 0.000 0.292 218 V C -0.600 175.337 176.094 -0.263 0.000 1.021 218 V CA -0.760 61.430 62.300 -0.183 0.000 0.850 218 V CB 1.354 33.057 31.823 -0.200 0.000 1.005 218 V HN 0.672 nan 8.190 nan 0.000 0.426 219 V N 1.266 121.027 119.914 -0.255 0.000 3.040 219 V HA 0.788 4.908 4.120 0.000 0.000 0.312 219 V C -1.248 174.718 176.094 -0.214 0.000 1.115 219 V CA -0.839 61.295 62.300 -0.277 0.000 0.998 219 V CB 2.473 34.259 31.823 -0.061 0.000 1.042 219 V HN 0.416 nan 8.190 nan 0.000 0.433 220 F N 1.383 121.258 119.950 -0.125 0.000 2.443 220 F HA 0.576 5.103 4.527 -0.000 0.000 0.335 220 F C 1.231 176.932 175.800 -0.165 0.000 1.104 220 F CA -0.788 57.108 58.000 -0.173 0.000 1.013 220 F CB 0.683 39.591 39.000 -0.154 0.000 1.136 220 F HN 0.935 nan 8.300 nan 0.000 0.470 221 N N 1.449 120.141 118.700 -0.014 0.000 2.721 221 N HA -0.239 4.501 4.740 0.000 0.000 0.249 221 N C 1.007 176.508 175.510 -0.015 0.000 1.072 221 N CA 0.650 53.660 53.050 -0.068 0.000 0.710 221 N CB -0.698 37.734 38.487 -0.091 0.000 0.993 221 N HN 1.180 nan 8.380 nan 0.000 0.547 222 G N -2.091 106.716 108.800 0.013 0.000 2.176 222 G HA2 -0.042 3.918 3.960 0.000 0.000 0.253 222 G HA3 -0.042 3.918 3.960 0.000 0.000 0.253 222 G C -0.026 174.941 174.900 0.111 0.000 0.979 222 G CA 0.683 45.839 45.100 0.093 0.000 0.641 222 G HN 1.342 nan 8.290 nan 0.000 0.530 223 A N -1.269 121.576 122.820 0.043 0.000 2.605 223 A HA 0.763 5.083 4.320 0.000 0.000 0.294 223 A C -0.149 177.420 177.584 -0.025 0.000 1.062 223 A CA 0.092 52.132 52.037 0.005 0.000 0.682 223 A CB 1.086 20.069 19.000 -0.029 0.000 1.278 223 A HN 1.465 nan 8.150 nan 0.000 0.410 224 V N 1.498 121.398 119.914 -0.024 0.000 2.617 224 V HA 0.368 4.488 4.120 0.000 0.000 0.304 224 V C 1.714 177.772 176.094 -0.059 0.000 1.040 224 V CA 1.995 64.266 62.300 -0.048 0.000 1.149 224 V CB 0.327 32.145 31.823 -0.009 0.000 0.914 224 V HN 2.473 nan 8.190 nan 0.000 0.487 225 G N 3.793 112.539 108.800 -0.091 0.000 2.155 225 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 225 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 225 G C 0.985 175.831 174.900 -0.090 0.000 0.983 225 G CA 0.563 45.602 45.100 -0.102 0.000 0.676 225 G HN 1.418 nan 8.290 nan 0.000 0.528 226 A N -0.575 122.205 122.820 -0.066 0.000 1.972 226 A HA 0.312 4.632 4.320 0.000 0.000 0.219 226 A C 1.748 179.287 177.584 -0.076 0.000 1.169 226 A CA 1.524 53.529 52.037 -0.053 0.000 0.635 226 A CB -0.107 18.873 19.000 -0.033 0.000 0.810 226 A HN 0.928 nan 8.150 nan 0.000 0.446 227 L N 1.343 122.507 121.223 -0.098 0.000 3.048 227 L HA 0.244 4.584 4.340 0.000 0.000 0.234 227 L C 0.241 176.998 176.870 -0.188 0.000 1.318 227 L CA -0.136 54.611 54.840 -0.155 0.000 1.109 227 L CB -0.254 41.693 42.059 -0.187 0.000 1.480 227 L HN 0.444 nan 8.230 nan 0.000 0.495 228 T N -4.134 110.319 114.554 -0.168 0.000 2.838 228 T HA 0.815 5.165 4.350 0.000 0.000 0.292 228 T C 0.561 175.237 174.700 -0.039 0.000 1.113 228 T CA 0.021 62.015 62.100 -0.176 0.000 1.008 228 T CB 2.478 71.138 68.868 -0.347 0.000 1.259 228 T HN 0.370 nan 8.240 nan 0.000 0.520 229 G N 2.168 110.995 108.800 0.044 0.000 2.583 229 G HA2 -0.339 3.621 3.960 0.000 0.000 0.292 229 G HA3 -0.339 3.621 3.960 0.000 0.000 0.292 229 G C 0.494 175.421 174.900 0.044 0.000 1.203 229 G CA 1.111 46.244 45.100 0.054 0.000 0.987 229 G HN 1.371 nan 8.290 nan 0.000 0.554 230 D N 0.564 120.986 120.400 0.036 0.000 2.371 230 D HA 0.036 4.676 4.640 0.000 0.000 0.221 230 D C 1.560 177.885 176.300 0.042 0.000 0.986 230 D CA 1.394 55.419 54.000 0.041 0.000 0.899 230 D CB 0.008 40.832 40.800 0.040 0.000 0.902 230 D HN 0.404 nan 8.370 nan 0.000 0.530 231 K N 0.280 120.690 120.400 0.016 0.000 2.399 231 K HA 0.377 4.697 4.320 0.000 0.000 0.204 231 K C 0.445 176.995 176.600 -0.083 0.000 1.023 231 K CA -0.292 55.993 56.287 -0.004 0.000 1.127 231 K CB 0.625 33.117 32.500 -0.013 0.000 0.856 231 K HN 0.198 nan 8.250 nan 0.000 0.514 232 A N 1.447 124.228 122.820 -0.064 0.000 2.483 232 A HA 0.196 4.516 4.320 0.000 0.000 0.238 232 A C 0.496 177.933 177.584 -0.245 0.000 1.070 232 A CA -0.036 51.928 52.037 -0.122 0.000 0.770 232 A CB 0.013 19.020 19.000 0.012 0.000 1.008 232 A HN 0.250 nan 8.150 nan 0.000 0.497 233 M N 1.411 120.671 119.600 -0.568 0.000 2.226 233 M HA 0.312 4.792 4.480 0.000 0.000 0.324 233 M C 0.750 176.834 176.300 -0.361 0.000 1.112 233 M CA 0.523 55.305 55.300 -0.863 0.000 1.176 233 M CB 0.693 32.096 32.600 -1.994 0.000 1.430 233 M HN 0.875 nan 8.290 nan 0.000 0.462 234 T N -0.679 113.876 114.554 0.001 0.000 2.906 234 T HA 0.928 5.278 4.350 0.000 0.000 0.295 234 T C -0.872 173.965 174.700 0.228 0.000 1.061 234 T CA -0.865 61.326 62.100 0.152 0.000 1.000 234 T CB 2.062 71.014 68.868 0.140 0.000 1.103 234 T HN 0.879 nan 8.240 nan 0.000 0.486 235 A N 0.730 123.567 122.820 0.028 0.000 2.557 235 A HA 1.015 5.336 4.320 0.000 0.000 0.292 235 A C -1.220 176.275 177.584 -0.148 0.000 1.139 235 A CA -0.694 51.268 52.037 -0.125 0.000 0.665 235 A CB 0.894 19.579 19.000 -0.525 0.000 1.285 235 A HN 1.840 nan 8.150 nan 0.000 0.433 236 A N -0.585 122.167 122.820 -0.113 0.000 2.469 236 A HA 0.696 5.016 4.320 0.000 0.000 0.299 236 A C -0.507 177.082 177.584 0.008 0.000 1.098 236 A CA -0.494 51.523 52.037 -0.033 0.000 0.737 236 A CB 0.965 19.972 19.000 0.012 0.000 1.312 236 A HN 1.655 nan 8.150 nan 0.000 0.414 237 V N 1.469 121.416 119.914 0.054 0.000 2.644 237 V HA 0.345 4.465 4.120 0.000 0.000 0.305 237 V C 1.654 177.780 176.094 0.053 0.000 1.053 237 V CA 2.274 64.623 62.300 0.083 0.000 1.186 237 V CB 0.165 32.033 31.823 0.075 0.000 0.895 237 V HN 2.200 nan 8.190 nan 0.000 0.490 238 G N 3.549 112.375 108.800 0.043 0.000 2.217 238 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 238 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 238 G C 0.221 175.135 174.900 0.022 0.000 0.990 238 G CA 0.310 45.420 45.100 0.016 0.000 0.627 238 G HN 0.764 nan 8.290 nan 0.000 0.522 239 E N 1.116 121.347 120.200 0.052 0.000 2.338 239 E HA 0.493 4.843 4.350 0.000 0.000 0.272 239 E C 0.113 176.739 176.600 0.044 0.000 1.029 239 E CA -0.405 56.027 56.400 0.054 0.000 0.872 239 E CB 0.319 30.056 29.700 0.062 0.000 1.015 239 E HN 0.314 nan 8.360 nan 0.000 0.417 240 K N 3.003 123.391 120.400 -0.021 0.000 2.253 240 K HA 0.329 4.649 4.320 0.000 0.000 0.277 240 K C -1.201 175.266 176.600 -0.222 0.000 1.053 240 K CA -0.607 55.567 56.287 -0.188 0.000 0.892 240 K CB 1.620 34.036 32.500 -0.140 0.000 1.102 240 K HN 0.210 nan 8.250 nan 0.000 0.469 241 V N 4.472 124.223 119.914 -0.271 0.000 2.540 241 V HA 0.302 4.422 4.120 0.000 0.000 0.302 241 V C -0.777 175.176 176.094 -0.235 0.000 1.035 241 V CA -1.043 61.194 62.300 -0.105 0.000 0.873 241 V CB 1.641 33.591 31.823 0.213 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.308 127.395 121.223 -0.227 0.000 2.275 242 L HA 0.618 4.958 4.340 0.000 0.000 0.288 242 L C -0.519 176.342 176.870 -0.014 0.000 1.046 242 L CA 0.257 55.007 54.840 -0.150 0.000 0.805 242 L CB 0.972 42.771 42.059 -0.433 0.000 1.193 242 L HN 0.544 nan 8.230 nan 0.000 0.426 243 I N 6.073 126.712 120.570 0.115 0.000 2.354 243 I HA 0.307 4.477 4.170 0.000 0.000 0.286 243 I C -0.597 175.654 176.117 0.224 0.000 1.007 243 I CA -0.772 60.624 61.300 0.160 0.000 1.167 243 I CB 1.525 39.599 38.000 0.124 0.000 1.320 243 I HN 0.223 nan 8.210 nan 0.000 0.458 244 V N 5.743 125.779 119.914 0.203 0.000 2.498 244 V HA 0.238 4.358 4.120 0.000 0.000 0.279 244 V C -0.415 175.889 176.094 0.351 0.000 1.048 244 V CA -0.355 62.096 62.300 0.251 0.000 0.967 244 V CB 1.110 33.025 31.823 0.154 0.000 0.988 244 V HN 0.635 nan 8.190 nan 0.000 0.473 245 H N 2.679 121.904 119.070 0.258 0.000 2.689 245 H HA 0.648 5.204 4.556 0.000 0.000 0.346 245 H C -0.263 175.178 175.328 0.188 0.000 1.037 245 H CA -0.164 56.011 56.048 0.210 0.000 1.234 245 H CB 1.586 31.492 29.762 0.242 0.000 1.572 245 H HN 0.797 nan 8.280 nan 0.000 0.524 246 S N 4.502 120.329 115.700 0.213 0.000 2.599 246 S HA 0.494 4.964 4.470 0.000 0.000 0.294 246 S C -1.099 173.571 174.600 0.117 0.000 1.094 246 S CA -0.948 57.364 58.200 0.186 0.000 0.931 246 S CB 2.418 65.728 63.200 0.183 0.000 1.093 246 S HN 0.610 nan 8.310 nan 0.000 0.488 247 Q N 0.516 120.366 119.800 0.085 0.000 2.406 247 Q HA 0.494 4.835 4.340 0.000 0.000 0.244 247 Q C 0.066 176.070 176.000 0.008 0.000 0.884 247 Q CA -0.341 55.483 55.803 0.036 0.000 0.813 247 Q CB 1.640 30.407 28.738 0.049 0.000 1.368 247 Q HN 0.971 nan 8.270 nan 0.000 0.439 248 A N 3.145 125.948 122.820 -0.028 0.000 2.119 248 A HA -0.040 4.280 4.320 0.000 0.000 0.216 248 A C 1.204 178.752 177.584 -0.060 0.000 1.152 248 A CA 1.612 53.619 52.037 -0.050 0.000 0.708 248 A CB 0.155 19.096 19.000 -0.099 0.000 0.805 248 A HN 0.627 nan 8.150 nan 0.000 0.460 249 N N -1.934 116.746 118.700 -0.034 0.000 2.266 249 N HA 0.150 4.890 4.740 0.000 0.000 0.217 249 N C 0.150 175.672 175.510 0.020 0.000 1.211 249 N CA 0.014 53.054 53.050 -0.016 0.000 0.881 249 N CB 0.547 39.032 38.487 -0.003 0.000 1.153 249 N HN 0.333 nan 8.380 nan 0.000 0.489 250 R N 0.099 120.610 120.500 0.017 0.000 2.668 250 R HA 0.254 4.594 4.340 0.000 0.000 0.272 250 R C -1.543 174.749 176.300 -0.013 0.000 1.019 250 R CA -0.640 55.476 56.100 0.027 0.000 0.894 250 R CB 0.942 31.274 30.300 0.053 0.000 1.228 250 R HN 0.013 nan 8.270 nan 0.000 0.460 251 D N 1.092 121.480 120.400 -0.020 0.000 2.400 251 D HA 0.125 4.765 4.640 0.000 0.000 0.238 251 D C -0.172 176.041 176.300 -0.144 0.000 1.157 251 D CA 0.749 54.664 54.000 -0.141 0.000 0.889 251 D CB 1.484 42.282 40.800 -0.004 0.000 1.199 251 D HN 0.413 nan 8.370 nan 0.000 0.436 252 T N -0.440 113.934 114.554 -0.300 0.000 2.864 252 T HA 0.586 4.936 4.350 0.000 0.000 0.299 252 T C -1.393 173.130 174.700 -0.295 0.000 1.166 252 T CA -0.992 60.986 62.100 -0.203 0.000 1.007 252 T CB 1.040 69.849 68.868 -0.098 0.000 1.219 252 T HN 0.510 nan 8.240 nan 0.000 0.506 253 R N 1.960 122.341 120.500 -0.199 0.000 2.639 253 R HA 0.401 4.741 4.340 0.000 0.000 0.273 253 R C -3.213 172.845 176.300 -0.402 0.000 1.732 253 R CA -1.758 54.242 56.100 -0.167 0.000 1.586 253 R CB 0.715 31.055 30.300 0.066 0.000 1.263 253 R HN 0.316 nan 8.270 nan 0.000 0.615 254 P HA 0.067 nan 4.420 nan 0.000 0.269 254 P C -1.094 175.430 177.300 -1.294 0.000 1.215 254 P CA 0.089 62.519 63.100 -1.116 0.000 0.780 254 P CB 0.472 31.396 31.700 -1.293 0.000 0.898 255 H N 0.963 119.403 119.070 -1.050 0.000 3.087 255 H HA 0.502 5.058 4.556 -0.000 0.000 0.348 255 H C -1.867 173.272 175.328 -0.315 0.000 1.092 255 H CA -0.856 54.799 56.048 -0.655 0.000 1.285 255 H CB 0.730 30.358 29.762 -0.224 0.000 1.875 255 H HN 0.189 nan 8.280 nan 0.000 0.512 256 L N 6.665 127.664 121.223 -0.373 0.000 2.264 256 L HA 0.431 4.771 4.340 0.000 0.000 0.287 256 L C -0.954 175.883 176.870 -0.055 0.000 1.039 256 L CA -0.232 54.616 54.840 0.013 0.000 0.829 256 L CB 0.147 42.205 42.059 -0.001 0.000 1.211 256 L HN 0.623 nan 8.230 nan 0.000 0.427 257 I N 6.530 127.287 120.570 0.311 0.000 2.505 257 I HA 0.255 4.425 4.170 0.000 0.000 0.287 257 I C 1.409 177.668 176.117 0.236 0.000 1.104 257 I CA 0.814 62.326 61.300 0.354 0.000 1.387 257 I CB 0.136 38.340 38.000 0.341 0.000 1.404 257 I HN 0.923 nan 8.210 nan 0.000 0.528 258 G N 4.156 113.036 108.800 0.134 0.000 2.195 258 G HA2 -0.169 3.791 3.960 0.000 0.000 0.246 258 G HA3 -0.169 3.791 3.960 0.000 0.000 0.246 258 G C 0.317 175.338 174.900 0.203 0.000 0.984 258 G CA -0.164 44.981 45.100 0.075 0.000 0.633 258 G HN 0.960 nan 8.290 nan 0.000 0.525 259 G N -1.420 107.408 108.800 0.047 0.000 3.262 259 G HA2 0.774 4.734 3.960 0.000 0.000 0.229 259 G HA3 0.774 4.734 3.960 0.000 0.000 0.229 259 G C -0.890 173.550 174.900 -0.767 0.000 1.280 259 G CA -0.202 44.751 45.100 -0.245 0.000 0.951 259 G HN 0.599 nan 8.290 nan 0.000 0.589 260 H N -2.519 116.047 119.070 -0.840 0.000 2.960 260 H HA 0.567 5.123 4.556 0.000 0.000 0.323 260 H C -0.035 175.001 175.328 -0.487 0.000 1.326 260 H CA -0.113 55.678 56.048 -0.429 0.000 1.124 260 H CB 1.701 31.360 29.762 -0.172 0.000 1.853 260 H HN 0.787 nan 8.280 nan 0.000 0.536 261 G N 0.264 108.991 108.800 -0.122 0.000 2.504 261 G HA2 0.155 4.115 3.960 0.000 0.000 0.326 261 G HA3 0.155 4.115 3.960 0.000 0.000 0.326 261 G C -0.204 174.553 174.900 -0.238 0.000 1.073 261 G CA -0.397 44.437 45.100 -0.444 0.000 1.030 261 G HN 0.569 nan 8.290 nan 0.000 0.448 262 D N 1.173 121.545 120.400 -0.047 0.000 2.117 262 D HA -0.058 4.582 4.640 0.000 0.000 0.197 262 D C -0.107 175.796 176.300 -0.662 0.000 0.987 262 D CA 1.566 55.421 54.000 -0.242 0.000 0.829 262 D CB 0.114 40.859 40.800 -0.091 0.000 0.961 262 D HN 0.507 nan 8.370 nan 0.000 0.460 263 Y N -0.831 119.347 120.300 -0.203 0.000 2.373 263 Y HA 0.467 5.017 4.550 0.000 0.000 0.336 263 Y C -0.458 175.099 175.900 -0.573 0.000 0.979 263 Y CA -0.935 56.886 58.100 -0.466 0.000 1.080 263 Y CB 2.287 40.357 38.460 -0.650 0.000 1.190 263 Y HN -0.420 nan 8.280 nan 0.000 0.446 264 V N 2.742 122.347 119.914 -0.515 0.000 2.443 264 V HA 0.206 4.326 4.120 0.000 0.000 0.293 264 V C -0.948 174.937 176.094 -0.349 0.000 1.021 264 V CA -1.144 60.874 62.300 -0.470 0.000 0.848 264 V CB 1.360 32.796 31.823 -0.645 0.000 0.998 264 V HN 0.783 nan 8.190 nan 0.000 0.424 265 W N 4.082 125.387 121.300 0.010 0.000 2.081 265 W HA 0.325 4.985 4.660 0.000 0.000 0.433 265 W C 1.079 177.600 176.519 0.002 0.000 0.876 265 W CA -0.262 57.108 57.345 0.041 0.000 1.631 265 W CB 0.526 30.053 29.460 0.111 0.000 1.757 265 W HN 0.813 nan 8.180 nan 0.000 0.298 266 A N 1.742 124.644 122.820 0.137 0.000 2.015 266 A HA -0.171 4.149 4.320 0.000 0.000 0.219 266 A C 2.094 179.764 177.584 0.143 0.000 1.163 266 A CA 2.073 54.205 52.037 0.158 0.000 0.646 266 A CB -0.507 18.595 19.000 0.170 0.000 0.806 266 A HN 0.467 nan 8.150 nan 0.000 0.448 267 T N -4.598 110.022 114.554 0.111 0.000 3.113 267 T HA 0.362 4.712 4.350 0.000 0.000 0.256 267 T C 1.464 176.139 174.700 -0.042 0.000 1.131 267 T CA 1.153 63.283 62.100 0.049 0.000 1.074 267 T CB -0.087 68.805 68.868 0.040 0.000 0.944 267 T HN 1.650 nan 8.240 nan 0.000 0.516 268 G N 1.355 110.138 108.800 -0.028 0.000 2.179 268 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 268 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 268 G C -0.086 174.477 174.900 -0.562 0.000 0.977 268 G CA 0.120 45.080 45.100 -0.233 0.000 0.641 268 G HN 0.611 nan 8.290 nan 0.000 0.533 269 K N -0.023 120.165 120.400 -0.353 0.000 2.307 269 K HA 0.569 4.889 4.320 0.000 0.000 0.263 269 K C 0.613 177.103 176.600 -0.183 0.000 0.973 269 K CA -1.117 54.928 56.287 -0.405 0.000 0.846 269 K CB 0.841 33.220 32.500 -0.202 0.000 1.100 269 K HN 0.139 nan 8.250 nan 0.000 0.438 270 F N 0.649 120.520 119.950 -0.133 0.000 2.502 270 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 270 F C 1.399 177.234 175.800 0.058 0.000 1.111 270 F CA 0.222 58.113 58.000 -0.181 0.000 1.445 270 F CB 0.205 39.007 39.000 -0.330 0.000 1.081 270 F HN 0.412 nan 8.300 nan 0.000 0.558 271 N N -0.410 118.408 118.700 0.198 0.000 2.467 271 N HA -0.013 4.727 4.740 0.000 0.000 0.184 271 N C 0.143 175.748 175.510 0.158 0.000 1.106 271 N CA 0.523 53.669 53.050 0.160 0.000 0.892 271 N CB -0.130 38.419 38.487 0.104 0.000 0.969 271 N HN -0.018 nan 8.380 nan 0.000 0.454 272 T N 3.412 118.077 114.554 0.186 0.000 2.728 272 T HA 0.279 4.629 4.350 0.000 0.000 0.296 272 T C -2.451 172.391 174.700 0.237 0.000 0.940 272 T CA -1.264 60.937 62.100 0.168 0.000 1.013 272 T CB 1.631 70.578 68.868 0.130 0.000 0.912 272 T HN -0.024 nan 8.240 nan 0.000 0.484 273 P HA 0.126 nan 4.420 nan 0.000 0.265 273 P C -2.335 174.967 177.300 0.004 0.000 1.187 273 P CA -1.099 62.070 63.100 0.115 0.000 0.766 273 P CB -0.270 31.465 31.700 0.059 0.000 0.820 274 P HA 0.125 nan 4.420 nan 0.000 0.275 274 P C -0.533 176.614 177.300 -0.256 0.000 1.228 274 P CA -0.021 62.784 63.100 -0.492 0.000 0.786 274 P CB 0.691 31.709 31.700 -1.136 0.000 0.927 275 D N 0.228 120.495 120.400 -0.222 0.000 2.357 275 D HA 0.239 4.880 4.640 0.000 0.000 0.242 275 D C 0.225 176.387 176.300 -0.230 0.000 1.153 275 D CA 0.124 54.028 54.000 -0.161 0.000 0.918 275 D CB 0.771 41.511 40.800 -0.101 0.000 1.181 275 D HN 0.187 nan 8.370 nan 0.000 0.435 276 V N -2.419 117.375 119.914 -0.201 0.000 3.001 276 V HA 0.451 4.571 4.120 0.000 0.000 0.314 276 V C -0.440 175.525 176.094 -0.214 0.000 1.099 276 V CA -0.960 61.168 62.300 -0.287 0.000 0.989 276 V CB 2.062 33.699 31.823 -0.310 0.000 1.040 276 V HN 0.512 nan 8.190 nan 0.000 0.434 277 D N 0.196 120.446 120.400 -0.249 0.000 2.870 277 D HA -0.136 4.504 4.640 0.000 0.000 0.228 277 D C 0.172 176.460 176.300 -0.019 0.000 1.147 277 D CA 1.018 54.927 54.000 -0.153 0.000 0.757 277 D CB -0.704 40.008 40.800 -0.147 0.000 1.091 277 D HN 0.806 nan 8.370 nan 0.000 0.429 278 Q N 0.165 119.956 119.800 -0.015 0.000 2.314 278 Q HA 0.133 4.473 4.340 0.000 0.000 0.258 278 Q C 1.778 177.925 176.000 0.245 0.000 0.954 278 Q CA 0.180 56.047 55.803 0.106 0.000 0.890 278 Q CB 1.047 29.831 28.738 0.078 0.000 1.210 278 Q HN 0.589 nan 8.270 nan 0.000 0.410 279 E N 0.937 121.274 120.200 0.229 0.000 2.057 279 E HA 0.022 4.372 4.350 0.000 0.000 0.190 279 E C -0.304 176.409 176.600 0.188 0.000 0.969 279 E CA 0.612 57.102 56.400 0.150 0.000 0.812 279 E CB 0.344 30.124 29.700 0.133 0.000 0.777 279 E HN 0.359 nan 8.360 nan 0.000 0.455 280 T N 1.065 115.761 114.554 0.238 0.000 2.991 280 T HA 0.391 4.741 4.350 0.000 0.000 0.303 280 T C -1.451 173.393 174.700 0.241 0.000 1.015 280 T CA -0.871 61.279 62.100 0.085 0.000 1.007 280 T CB 0.852 69.713 68.868 -0.012 0.000 1.034 280 T HN 0.369 nan 8.240 nan 0.000 0.446 281 W N 2.200 123.528 121.300 0.048 0.000 2.594 281 W HA 0.881 5.541 4.660 -0.000 0.000 0.365 281 W C -1.261 175.339 176.519 0.134 0.000 1.196 281 W CA -1.445 55.945 57.345 0.075 0.000 1.258 281 W CB 0.667 30.156 29.460 0.049 0.000 1.405 281 W HN 0.510 nan 8.180 nan 0.000 0.640 282 F N 1.959 122.031 119.950 0.204 0.000 2.557 282 F HA 0.609 5.136 4.527 0.000 0.000 0.316 282 F C -1.273 174.593 175.800 0.109 0.000 1.141 282 F CA -1.657 56.388 58.000 0.076 0.000 0.922 282 F CB 1.004 40.038 39.000 0.056 0.000 1.194 282 F HN 0.258 nan 8.300 nan 0.000 0.443 283 I N 8.400 128.643 120.570 -0.545 0.000 2.410 283 I HA 0.364 4.534 4.170 0.000 0.000 0.286 283 I C -2.335 173.423 176.117 -0.598 0.000 1.009 283 I CA -2.114 58.981 61.300 -0.342 0.000 1.111 283 I CB 2.023 39.952 38.000 -0.119 0.000 1.262 283 I HN 0.363 nan 8.210 nan 0.000 0.443 284 P HA 0.102 nan 4.420 nan 0.000 0.274 284 P C 0.189 177.432 177.300 -0.095 0.000 1.231 284 P CA -0.112 62.856 63.100 -0.220 0.000 0.790 284 P CB 0.731 32.453 31.700 0.037 0.000 0.951 285 G N 0.632 109.402 108.800 -0.049 0.000 2.265 285 G HA2 0.270 4.230 3.960 0.000 0.000 0.240 285 G HA3 0.270 4.230 3.960 0.000 0.000 0.240 285 G C 1.021 175.951 174.900 0.050 0.000 1.270 285 G CA 0.390 45.492 45.100 0.003 0.000 0.901 285 G HN 0.913 nan 8.290 nan 0.000 0.507 286 G N -0.181 108.665 108.800 0.076 0.000 2.131 286 G HA2 0.289 4.249 3.960 0.000 0.000 0.223 286 G HA3 0.289 4.249 3.960 0.000 0.000 0.223 286 G C 0.302 175.350 174.900 0.247 0.000 0.990 286 G CA 0.690 45.907 45.100 0.195 0.000 0.671 286 G HN 2.145 nan 8.290 nan 0.000 0.521 287 A N -1.285 121.613 122.820 0.129 0.000 2.594 287 A HA 1.103 5.423 4.320 0.000 0.000 0.291 287 A C -0.099 177.525 177.584 0.066 0.000 1.105 287 A CA 0.261 52.365 52.037 0.111 0.000 0.694 287 A CB 1.184 20.222 19.000 0.064 0.000 1.291 287 A HN 2.076 nan 8.150 nan 0.000 0.410 288 A N -0.453 122.387 122.820 0.034 0.000 2.337 288 A HA 0.934 5.254 4.320 0.000 0.000 0.331 288 A C 0.206 177.807 177.584 0.028 0.000 1.137 288 A CA -0.063 52.001 52.037 0.045 0.000 0.807 288 A CB 1.430 20.432 19.000 0.004 0.000 1.250 288 A HN 2.198 nan 8.150 nan 0.000 0.468 289 G N -1.193 107.682 108.800 0.126 0.000 2.733 289 G HA2 0.819 4.779 3.960 0.000 0.000 0.288 289 G HA3 0.819 4.779 3.960 0.000 0.000 0.288 289 G C -0.921 174.122 174.900 0.239 0.000 1.373 289 G CA -0.076 45.123 45.100 0.165 0.000 0.895 289 G HN 1.784 nan 8.290 nan 0.000 0.479 290 A N -1.058 121.940 122.820 0.296 0.000 2.455 290 A HA 0.927 5.247 4.320 0.000 0.000 0.300 290 A C -0.490 177.324 177.584 0.385 0.000 1.040 290 A CA -0.001 52.258 52.037 0.369 0.000 0.697 290 A CB 1.621 20.854 19.000 0.389 0.000 1.265 290 A HN 2.170 nan 8.150 nan 0.000 0.407 291 A N 1.145 124.132 122.820 0.278 0.000 2.371 291 A HA 0.783 5.103 4.320 0.000 0.000 0.311 291 A C -1.390 176.349 177.584 0.257 0.000 1.068 291 A CA -0.389 51.677 52.037 0.048 0.000 0.744 291 A CB 0.850 19.662 19.000 -0.312 0.000 1.239 291 A HN 1.435 nan 8.150 nan 0.000 0.435 292 F N 2.474 122.499 119.950 0.126 0.000 2.444 292 F HA 0.683 5.210 4.527 0.000 0.000 0.342 292 F C -1.208 174.700 175.800 0.180 0.000 1.121 292 F CA -0.573 57.557 58.000 0.217 0.000 0.997 292 F CB 1.325 40.531 39.000 0.342 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.454 293 Y N 3.564 123.812 120.300 -0.087 0.000 2.470 293 Y HA 0.455 5.005 4.550 -0.000 0.000 0.341 293 Y C -0.998 174.755 175.900 -0.245 0.000 1.021 293 Y CA -1.117 56.885 58.100 -0.163 0.000 1.025 293 Y CB 1.973 40.196 38.460 -0.395 0.000 1.266 293 Y HN 0.516 nan 8.280 nan 0.000 0.448 294 T N 7.185 121.325 114.554 -0.690 0.000 2.753 294 T HA 0.364 4.714 4.350 0.000 0.000 0.297 294 T C -0.551 173.525 174.700 -1.041 0.000 0.981 294 T CA -0.222 61.524 62.100 -0.591 0.000 0.956 294 T CB -0.413 68.316 68.868 -0.232 0.000 0.936 294 T HN 0.353 nan 8.240 nan 0.000 0.463 295 F N 2.584 122.166 119.950 -0.613 0.000 2.563 295 F HA 0.121 4.649 4.527 0.000 0.000 0.363 295 F C 1.817 177.474 175.800 -0.238 0.000 1.123 295 F CA 0.242 57.993 58.000 -0.415 0.000 1.307 295 F CB 0.758 39.637 39.000 -0.201 0.000 1.115 295 F HN 0.486 nan 8.300 nan 0.000 0.592 296 Q N 0.952 120.784 119.800 0.053 0.000 2.179 296 Q HA 0.172 4.512 4.340 0.000 0.000 0.244 296 Q C -0.354 175.676 176.000 0.051 0.000 0.808 296 Q CA 0.234 56.050 55.803 0.022 0.000 0.955 296 Q CB 1.307 30.025 28.738 -0.033 0.000 1.141 296 Q HN 0.612 nan 8.270 nan 0.000 0.485 297 Q N 1.186 121.106 119.800 0.201 0.000 2.372 297 Q HA 0.479 4.819 4.340 0.000 0.000 0.273 297 Q C -2.516 173.710 176.000 0.377 0.000 1.078 297 Q CA -1.749 54.138 55.803 0.140 0.000 0.806 297 Q CB 3.035 31.784 28.738 0.018 0.000 1.332 297 Q HN -0.022 nan 8.270 nan 0.000 0.435 298 P HA 0.548 nan 4.420 nan 0.000 0.279 298 P C 0.037 177.579 177.300 0.403 0.000 1.276 298 P CA 0.253 63.565 63.100 0.353 0.000 0.801 298 P CB 1.162 33.034 31.700 0.285 0.000 1.127 299 G N -0.471 108.517 108.800 0.313 0.000 2.362 299 G HA2 -0.019 3.941 3.960 0.000 0.000 0.517 299 G HA3 -0.019 3.941 3.960 0.000 0.000 0.517 299 G C -1.357 173.694 174.900 0.252 0.000 1.256 299 G CA -0.748 44.484 45.100 0.219 0.000 1.027 299 G HN 0.459 nan 8.290 nan 0.000 0.491 300 I N 0.838 121.489 120.570 0.135 0.000 2.396 300 I HA 0.559 4.729 4.170 0.000 0.000 0.292 300 I C -0.222 175.977 176.117 0.136 0.000 0.999 300 I CA -0.800 60.599 61.300 0.165 0.000 1.310 300 I CB 0.535 38.553 38.000 0.030 0.000 1.404 300 I HN 0.429 nan 8.210 nan 0.000 0.496 301 Y N 3.286 123.711 120.300 0.208 0.000 2.509 301 Y HA 0.697 5.247 4.550 -0.000 0.000 0.341 301 Y C 0.387 176.459 175.900 0.287 0.000 1.038 301 Y CA -1.100 57.160 58.100 0.267 0.000 1.089 301 Y CB 1.772 40.451 38.460 0.366 0.000 1.241 301 Y HN 0.618 nan 8.280 nan 0.000 0.468 302 A N 1.844 124.932 122.820 0.446 0.000 2.324 302 A HA 0.602 4.922 4.320 0.000 0.000 0.330 302 A C -2.086 175.818 177.584 0.533 0.000 1.165 302 A CA -0.593 51.738 52.037 0.491 0.000 0.813 302 A CB 0.417 19.672 19.000 0.424 0.000 1.197 302 A HN 0.693 nan 8.150 nan 0.000 0.484 303 Y N 2.874 123.415 120.300 0.400 0.000 2.328 303 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 303 Y C -0.341 175.737 175.900 0.296 0.000 0.960 303 Y CA -0.646 57.644 58.100 0.316 0.000 1.134 303 Y CB 1.535 40.206 38.460 0.352 0.000 1.166 303 Y HN 0.871 nan 8.280 nan 0.000 0.464 304 V N 3.150 122.934 119.914 -0.217 0.000 3.130 304 V HA 0.564 4.684 4.120 0.000 0.000 0.310 304 V C -1.011 174.952 176.094 -0.219 0.000 1.158 304 V CA -1.207 61.014 62.300 -0.132 0.000 1.029 304 V CB 1.976 33.633 31.823 -0.277 0.000 1.057 304 V HN 0.822 nan 8.190 nan 0.000 0.436 305 N N 1.509 120.146 118.700 -0.106 0.000 2.411 305 N HA 0.132 4.872 4.740 0.000 0.000 0.259 305 N C 0.260 175.666 175.510 -0.174 0.000 1.103 305 N CA 0.105 53.068 53.050 -0.145 0.000 0.954 305 N CB 0.285 38.716 38.487 -0.093 0.000 1.085 305 N HN 0.957 nan 8.380 nan 0.000 0.485 306 H N 3.275 122.220 119.070 -0.208 0.000 2.645 306 H HA 0.058 4.614 4.556 0.000 0.000 0.300 306 H C -0.324 174.933 175.328 -0.118 0.000 1.065 306 H CA -0.040 55.897 56.048 -0.184 0.000 1.173 306 H CB -0.175 29.447 29.762 -0.233 0.000 1.383 306 H HN 0.525 nan 8.280 nan 0.000 0.566 307 N N 1.534 120.229 118.700 -0.008 0.000 2.415 307 N HA -0.020 4.720 4.740 0.000 0.000 0.250 307 N C 1.092 176.544 175.510 -0.096 0.000 1.127 307 N CA -0.147 52.893 53.050 -0.017 0.000 0.945 307 N CB 0.437 38.916 38.487 -0.014 0.000 1.196 307 N HN 0.371 nan 8.380 nan 0.000 0.499 308 L N 3.880 125.051 121.223 -0.088 0.000 2.275 308 L HA -0.090 4.250 4.340 0.000 0.000 0.215 308 L C 1.949 178.819 176.870 0.000 0.000 1.119 308 L CA 0.693 55.485 54.840 -0.079 0.000 0.790 308 L CB -0.109 41.940 42.059 -0.018 0.000 0.919 308 L HN 0.578 nan 8.230 nan 0.000 0.443 309 I N -0.203 120.356 120.570 -0.018 0.000 2.179 309 I HA -0.260 3.910 4.170 0.000 0.000 0.242 309 I C 2.413 178.488 176.117 -0.071 0.000 1.088 309 I CA 1.366 62.655 61.300 -0.019 0.000 1.357 309 I CB -0.325 37.664 38.000 -0.018 0.000 1.051 309 I HN 0.256 nan 8.210 nan 0.000 0.409 310 E N 1.116 121.252 120.200 -0.106 0.000 2.077 310 E HA -0.226 4.124 4.350 0.000 0.000 0.193 310 E C 2.355 178.801 176.600 -0.257 0.000 0.989 310 E CA 1.344 57.649 56.400 -0.159 0.000 0.800 310 E CB -0.227 29.389 29.700 -0.141 0.000 0.746 310 E HN 0.540 nan 8.360 nan 0.000 0.452 311 A N 0.564 123.177 122.820 -0.344 0.000 1.858 311 A HA -0.125 4.195 4.320 0.000 0.000 0.216 311 A C 1.771 178.979 177.584 -0.627 0.000 1.190 311 A CA 1.287 52.947 52.037 -0.627 0.000 0.617 311 A CB -0.500 17.922 19.000 -0.964 0.000 0.827 311 A HN 0.225 nan 8.150 nan 0.000 0.443 312 F N -1.534 118.343 119.950 -0.121 0.000 2.717 312 F HA 0.177 4.704 4.527 -0.000 0.000 0.297 312 F C 2.322 178.073 175.800 -0.081 0.000 1.113 312 F CA 0.182 58.129 58.000 -0.089 0.000 1.319 312 F CB 0.491 39.444 39.000 -0.079 0.000 1.097 312 F HN 0.102 nan 8.300 nan 0.000 0.595 313 E N 0.250 120.476 120.200 0.045 0.000 2.201 313 E HA 0.156 4.506 4.350 0.000 0.000 0.193 313 E C 2.009 178.565 176.600 -0.073 0.000 0.957 313 E CA 0.733 57.128 56.400 -0.008 0.000 0.858 313 E CB 0.203 29.895 29.700 -0.014 0.000 0.816 313 E HN 0.377 nan 8.360 nan 0.000 0.475 314 L N -0.953 120.198 121.223 -0.119 0.000 2.590 314 L HA 0.297 4.637 4.340 0.000 0.000 0.227 314 L C 1.321 178.089 176.870 -0.170 0.000 1.099 314 L CA 0.601 55.344 54.840 -0.162 0.000 0.872 314 L CB 0.481 42.444 42.059 -0.159 0.000 1.088 314 L HN 0.240 nan 8.230 nan 0.000 0.479 315 G N 0.078 108.757 108.800 -0.201 0.000 2.227 315 G HA2 -0.163 3.797 3.960 0.000 0.000 0.168 315 G HA3 -0.163 3.797 3.960 0.000 0.000 0.168 315 G C 0.411 175.054 174.900 -0.430 0.000 1.006 315 G CA -0.150 44.812 45.100 -0.228 0.000 0.684 315 G HN 0.286 nan 8.290 nan 0.000 0.489 316 A N 0.279 122.759 122.820 -0.567 0.000 3.126 316 A HA 0.861 5.181 4.320 0.000 0.000 0.268 316 A C 0.629 177.690 177.584 -0.871 0.000 1.605 316 A CA 1.056 52.487 52.037 -1.011 0.000 1.305 316 A CB -0.594 17.967 19.000 -0.731 0.000 1.160 316 A HN 2.010 nan 8.150 nan 0.000 0.609 317 A N 0.477 122.931 122.820 -0.610 0.000 2.408 317 A HA 0.800 5.120 4.320 0.000 0.000 0.295 317 A C -0.184 177.456 177.584 0.093 0.000 1.040 317 A CA 0.195 52.139 52.037 -0.154 0.000 0.707 317 A CB 0.977 19.824 19.000 -0.256 0.000 1.235 317 A HN 1.631 nan 8.150 nan 0.000 0.418 318 A N 1.774 124.819 122.820 0.374 0.000 2.346 318 A HA 0.898 5.218 4.320 0.000 0.000 0.313 318 A C -0.570 177.212 177.584 0.329 0.000 1.140 318 A CA -0.551 51.621 52.037 0.226 0.000 0.826 318 A CB 0.885 20.029 19.000 0.239 0.000 1.332 318 A HN 0.956 nan 8.150 nan 0.000 0.457 319 H N -1.138 117.983 119.070 0.085 0.000 2.622 319 H HA 0.571 5.127 4.556 0.000 0.000 0.363 319 H C -1.701 173.624 175.328 -0.005 0.000 1.151 319 H CA -0.435 55.696 56.048 0.139 0.000 1.184 319 H CB 1.941 31.772 29.762 0.116 0.000 1.643 319 H HN 0.521 nan 8.280 nan 0.000 0.531 320 F N 1.315 121.415 119.950 0.249 0.000 2.469 320 F HA 0.347 4.874 4.527 0.000 0.000 0.332 320 F C -0.080 175.805 175.800 0.141 0.000 1.103 320 F CA -0.820 57.242 58.000 0.102 0.000 0.979 320 F CB 1.645 40.662 39.000 0.028 0.000 1.137 320 F HN 0.228 nan 8.300 nan 0.000 0.463 321 K N 2.925 123.465 120.400 0.233 0.000 2.265 321 K HA 0.656 4.976 4.320 0.000 0.000 0.267 321 K C -1.374 175.300 176.600 0.123 0.000 0.994 321 K CA -0.662 55.733 56.287 0.180 0.000 0.860 321 K CB 2.006 34.577 32.500 0.119 0.000 1.099 321 K HN 0.300 nan 8.250 nan 0.000 0.448 322 V N 2.769 122.763 119.914 0.134 0.000 2.483 322 V HA 0.227 4.347 4.120 0.000 0.000 0.297 322 V C 0.194 176.345 176.094 0.095 0.000 1.027 322 V CA -0.959 61.358 62.300 0.029 0.000 0.855 322 V CB 1.553 33.359 31.823 -0.028 0.000 0.995 322 V HN 0.929 nan 8.190 nan 0.000 0.424 323 T N 1.503 116.092 114.554 0.059 0.000 2.882 323 T HA 0.851 5.201 4.350 0.000 0.000 0.287 323 T C 0.409 175.162 174.700 0.089 0.000 1.014 323 T CA 0.325 62.472 62.100 0.078 0.000 1.049 323 T CB 1.685 70.588 68.868 0.058 0.000 1.001 323 T HN 1.820 nan 8.240 nan 0.000 0.525 324 G N 0.853 109.712 108.800 0.099 0.000 2.316 324 G HA2 0.153 4.113 3.960 0.000 0.000 0.349 324 G HA3 0.153 4.113 3.960 0.000 0.000 0.349 324 G C -1.632 173.345 174.900 0.129 0.000 1.274 324 G CA -1.031 44.128 45.100 0.098 0.000 1.018 324 G HN 0.886 nan 8.290 nan 0.000 0.486 325 E N 0.027 120.297 120.200 0.117 0.000 2.197 325 E HA 0.300 4.650 4.350 0.000 0.000 0.281 325 E C -0.103 176.600 176.600 0.171 0.000 0.995 325 E CA -0.721 55.763 56.400 0.139 0.000 0.808 325 E CB 1.767 31.522 29.700 0.093 0.000 1.093 325 E HN 0.521 nan 8.360 nan 0.000 0.394 326 W N 3.948 125.281 121.300 0.056 0.000 2.181 326 W HA 0.040 4.700 4.660 0.000 0.000 0.335 326 W C -0.388 176.163 176.519 0.053 0.000 1.310 326 W CA 0.149 57.529 57.345 0.058 0.000 1.226 326 W CB 0.743 30.231 29.460 0.046 0.000 1.155 326 W HN 0.455 nan 8.180 nan 0.000 0.565 327 N N 4.488 122.721 118.700 -0.779 0.000 2.558 327 N HA 0.035 4.775 4.740 0.000 0.000 0.242 327 N C 0.257 175.458 175.510 -0.515 0.000 0.979 327 N CA -0.099 52.667 53.050 -0.473 0.000 0.931 327 N CB 0.533 38.799 38.487 -0.367 0.000 1.122 327 N HN 0.371 nan 8.380 nan 0.000 0.508 328 D N 1.429 121.770 120.400 -0.099 0.000 2.312 328 D HA -0.129 4.511 4.640 0.000 0.000 0.211 328 D C 0.766 177.089 176.300 0.039 0.000 0.964 328 D CA 0.576 54.642 54.000 0.109 0.000 0.877 328 D CB 0.480 41.407 40.800 0.211 0.000 0.924 328 D HN 0.609 nan 8.370 nan 0.000 0.515 329 D N 0.845 121.232 120.400 -0.021 0.000 2.097 329 D HA -0.093 4.547 4.640 0.000 0.000 0.195 329 D C 2.286 178.566 176.300 -0.033 0.000 0.989 329 D CA 0.668 54.657 54.000 -0.018 0.000 0.827 329 D CB -0.109 40.674 40.800 -0.028 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.131 120.036 121.223 -0.093 0.000 2.093 330 L HA 0.038 4.378 4.340 0.000 0.000 0.208 330 L C 1.232 178.079 176.870 -0.039 0.000 1.085 330 L CA 0.540 55.327 54.840 -0.089 0.000 0.755 330 L CB -0.062 41.901 42.059 -0.160 0.000 0.904 330 L HN 0.171 nan 8.230 nan 0.000 0.435 331 M N -1.314 118.271 119.600 -0.025 0.000 2.333 331 M HA 0.294 4.774 4.480 0.000 0.000 0.286 331 M C -1.446 175.068 176.300 0.355 0.000 1.113 331 M CA -0.116 55.279 55.300 0.159 0.000 0.959 331 M CB 2.322 35.060 32.600 0.231 0.000 1.776 331 M HN -0.250 nan 8.290 nan 0.000 0.492 332 T N 1.481 116.204 114.554 0.282 0.000 2.923 332 T HA 0.406 4.756 4.350 0.000 0.000 0.311 332 T C -1.440 173.352 174.700 0.153 0.000 1.183 332 T CA -0.372 61.895 62.100 0.279 0.000 1.020 332 T CB 1.886 70.884 68.868 0.217 0.000 1.165 332 T HN 0.665 nan 8.240 nan 0.000 0.482 333 S N 3.267 119.021 115.700 0.091 0.000 2.416 333 S HA 0.269 4.739 4.470 0.000 0.000 0.302 333 S C 1.445 176.064 174.600 0.032 0.000 1.120 333 S CA -0.652 57.569 58.200 0.036 0.000 1.067 333 S CB -0.246 62.943 63.200 -0.019 0.000 1.057 333 S HN 0.543 nan 8.310 nan 0.000 0.518 334 V N 5.076 125.013 119.914 0.038 0.000 2.427 334 V HA 0.058 4.178 4.120 0.000 0.000 0.248 334 V C 0.701 176.805 176.094 0.017 0.000 1.051 334 V CA 1.123 63.441 62.300 0.031 0.000 1.048 334 V CB -0.466 31.376 31.823 0.032 0.000 0.666 334 V HN 0.735 nan 8.190 nan 0.000 0.456 335 L N 0.092 121.322 121.223 0.011 0.000 2.441 335 L HA 0.769 5.109 4.340 0.000 0.000 0.270 335 L C -0.071 176.796 176.870 -0.004 0.000 0.973 335 L CA -0.495 54.347 54.840 0.003 0.000 0.842 335 L CB 1.087 43.148 42.059 0.004 0.000 1.239 335 L HN 0.035 nan 8.230 nan 0.000 0.406 336 A N 5.683 128.496 122.820 -0.013 0.000 2.425 336 A HA 0.604 4.924 4.320 0.000 0.000 0.242 336 A C -2.237 175.336 177.584 -0.018 0.000 1.077 336 A CA -0.956 51.067 52.037 -0.022 0.000 0.781 336 A CB -0.739 18.243 19.000 -0.030 0.000 1.020 336 A HN 0.669 nan 8.150 nan 0.000 0.494 337 P HA 0.075 nan 4.420 nan 0.000 0.257 337 P C -0.324 176.966 177.300 -0.016 0.000 1.162 337 P CA 1.028 64.117 63.100 -0.018 0.000 0.762 337 P CB 0.239 31.925 31.700 -0.023 0.000 0.753 338 S N 1.356 117.048 115.700 -0.013 0.000 2.587 338 S HA 0.658 5.128 4.470 0.000 0.000 0.269 338 S C -0.148 174.446 174.600 -0.009 0.000 1.154 338 S CA -0.870 57.323 58.200 -0.011 0.000 0.824 338 S CB 0.921 64.116 63.200 -0.010 0.000 1.118 338 S HN 0.470 nan 8.310 nan 0.000 0.462 339 G N 1.627 110.422 108.800 -0.008 0.000 2.414 339 G HA2 0.422 4.382 3.960 0.000 0.000 0.236 339 G HA3 0.422 4.382 3.960 0.000 0.000 0.236 339 G C 0.516 175.412 174.900 -0.006 0.000 1.293 339 G CA 0.306 45.401 45.100 -0.007 0.000 0.869 339 G HN 1.165 nan 8.290 nan 0.000 0.556 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.350 4.350 0.000 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658