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 2fjs_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 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.188 114.371 114.554 0.010 0.000 2.816 5 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 5 T C 1.554 176.236 174.700 -0.030 0.000 0.993 5 T CA 0.337 62.433 62.100 -0.006 0.000 0.994 5 T CB 1.279 70.142 68.868 -0.008 0.000 1.025 5 T HN 2.026 nan 8.240 nan 0.000 0.529 6 A N 1.130 123.930 122.820 -0.033 0.000 1.908 6 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 6 A C 2.666 180.212 177.584 -0.064 0.000 1.181 6 A CA 2.124 54.128 52.037 -0.054 0.000 0.627 6 A CB -1.622 17.354 19.000 -0.039 0.000 0.818 6 A HN 1.276 nan 8.150 nan 0.000 0.445 7 A N -0.407 122.386 122.820 -0.045 0.000 1.902 7 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 7 A C 1.919 179.471 177.584 -0.052 0.000 1.181 7 A CA 1.769 53.780 52.037 -0.044 0.000 0.623 7 A CB -0.554 18.428 19.000 -0.030 0.000 0.818 7 A HN 0.637 nan 8.150 nan 0.000 0.443 8 E N -0.333 119.839 120.200 -0.046 0.000 2.077 8 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 8 E C 1.847 178.399 176.600 -0.081 0.000 0.989 8 E CA 1.367 57.740 56.400 -0.044 0.000 0.800 8 E CB -0.289 29.400 29.700 -0.019 0.000 0.746 8 E HN 0.716 nan 8.360 nan 0.000 0.452 9 I N 0.915 121.404 120.570 -0.135 0.000 2.252 9 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 9 I C 2.476 178.466 176.117 -0.211 0.000 1.102 9 I CA 0.870 62.011 61.300 -0.266 0.000 1.385 9 I CB -0.287 37.463 38.000 -0.417 0.000 1.064 9 I HN 0.085 nan 8.210 nan 0.000 0.414 10 A N 0.769 123.502 122.820 -0.146 0.000 1.978 10 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 10 A C 2.453 179.985 177.584 -0.087 0.000 1.170 10 A CA 1.828 53.800 52.037 -0.109 0.000 0.636 10 A CB -0.701 18.251 19.000 -0.080 0.000 0.810 10 A HN 0.445 nan 8.150 nan 0.000 0.448 11 A N -0.729 122.046 122.820 -0.076 0.000 2.119 11 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 11 A C 1.012 178.564 177.584 -0.054 0.000 1.152 11 A CA -0.001 52.002 52.037 -0.056 0.000 0.708 11 A CB -0.413 18.561 19.000 -0.042 0.000 0.805 11 A HN 0.456 nan 8.150 nan 0.000 0.460 12 L N 0.735 121.915 121.223 -0.070 0.000 2.461 12 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 12 L C -2.142 174.697 176.870 -0.051 0.000 1.197 12 L CA -1.769 53.039 54.840 -0.053 0.000 0.836 12 L CB 0.040 42.063 42.059 -0.059 0.000 1.105 12 L HN 0.073 nan 8.230 nan 0.000 0.477 13 P HA 0.201 nan 4.420 nan 0.000 0.271 13 P C -0.987 176.284 177.300 -0.048 0.000 1.218 13 P CA -0.343 62.734 63.100 -0.039 0.000 0.780 13 P CB 0.609 32.291 31.700 -0.029 0.000 0.901 14 R N 1.527 121.993 120.500 -0.057 0.000 2.460 14 R HA 0.494 4.834 4.340 -0.000 0.000 0.303 14 R C -0.355 175.897 176.300 -0.080 0.000 0.968 14 R CA -0.470 55.586 56.100 -0.073 0.000 0.889 14 R CB 1.135 31.388 30.300 -0.077 0.000 1.123 14 R HN 0.425 nan 8.270 nan 0.000 0.455 15 Q N 2.094 121.829 119.800 -0.108 0.000 2.292 15 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 15 Q C -1.279 174.599 176.000 -0.204 0.000 1.024 15 Q CA -1.011 54.717 55.803 -0.125 0.000 0.768 15 Q CB 1.356 30.034 28.738 -0.100 0.000 1.250 15 Q HN 0.200 nan 8.270 nan 0.000 0.447 16 K N 2.686 122.978 120.400 -0.180 0.000 2.258 16 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 16 K C -1.576 174.870 176.600 -0.256 0.000 1.051 16 K CA -0.271 55.882 56.287 -0.222 0.000 0.923 16 K CB 1.177 33.595 32.500 -0.138 0.000 1.046 16 K HN 0.412 nan 8.250 nan 0.000 0.474 17 V N 4.210 123.880 119.914 -0.407 0.000 2.459 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 17 V C -0.629 175.342 176.094 -0.205 0.000 1.029 17 V CA -0.917 61.152 62.300 -0.384 0.000 0.874 17 V CB 1.619 33.004 31.823 -0.730 0.000 0.985 17 V HN 0.741 nan 8.190 nan 0.000 0.438 18 E N 3.894 124.039 120.200 -0.092 0.000 2.167 18 E HA 0.482 4.832 4.350 -0.000 0.000 0.284 18 E C -0.530 176.108 176.600 0.064 0.000 1.016 18 E CA -0.120 56.282 56.400 0.003 0.000 0.817 18 E CB 1.063 30.775 29.700 0.021 0.000 1.080 18 E HN 0.490 nan 8.360 nan 0.000 0.397 19 L N 2.729 124.025 121.223 0.122 0.000 2.452 19 L HA 0.354 4.694 4.340 -0.000 0.000 0.267 19 L C 0.131 177.118 176.870 0.194 0.000 1.188 19 L CA -0.570 54.388 54.840 0.196 0.000 0.821 19 L CB 0.448 42.626 42.059 0.198 0.000 1.102 19 L HN 0.350 nan 8.230 nan 0.000 0.470 20 V N -2.159 117.902 119.914 0.245 0.000 2.960 20 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 20 V C -0.759 175.480 176.094 0.242 0.000 1.087 20 V CA -1.085 61.346 62.300 0.218 0.000 0.982 20 V CB 1.997 33.951 31.823 0.218 0.000 1.039 20 V HN 0.533 nan 8.190 nan 0.000 0.437 21 D N 3.004 123.544 120.400 0.234 0.000 2.350 21 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 21 D C -2.504 173.967 176.300 0.284 0.000 1.119 21 D CA -1.110 53.030 54.000 0.233 0.000 0.886 21 D CB 1.170 42.087 40.800 0.195 0.000 1.195 21 D HN 0.509 nan 8.370 nan 0.000 0.437 22 P HA 0.025 nan 4.420 nan 0.000 0.266 22 P C -1.846 175.456 177.300 0.003 0.000 1.193 22 P CA -0.771 62.401 63.100 0.120 0.000 0.770 22 P CB 0.159 31.884 31.700 0.041 0.000 0.836 23 P HA 0.054 nan 4.420 nan 0.000 0.253 23 P C -0.233 176.994 177.300 -0.122 0.000 1.260 23 P CA 0.269 63.231 63.100 -0.231 0.000 0.800 23 P CB 0.099 31.550 31.700 -0.415 0.000 1.162 24 F N 0.054 120.118 119.950 0.190 0.000 2.403 24 F HA 0.253 4.780 4.527 0.000 0.000 0.320 24 F C 1.122 177.007 175.800 0.142 0.000 1.176 24 F CA -0.425 57.667 58.000 0.153 0.000 1.206 24 F CB 0.400 39.473 39.000 0.123 0.000 1.235 24 F HN -0.356 nan 8.300 nan 0.000 0.565 25 V N 0.392 120.486 119.914 0.300 0.000 2.709 25 V HA 0.187 4.307 4.120 -0.000 0.000 0.308 25 V C -0.181 176.025 176.094 0.187 0.000 1.062 25 V CA -1.101 61.298 62.300 0.166 0.000 0.901 25 V CB 1.546 33.400 31.823 0.053 0.000 1.003 25 V HN 0.807 nan 8.190 nan 0.000 0.425 26 H N 2.996 122.203 119.070 0.227 0.000 2.929 26 H HA 0.434 4.990 4.556 0.000 0.000 0.358 26 H C 0.237 175.748 175.328 0.303 0.000 1.111 26 H CA 0.086 56.270 56.048 0.227 0.000 1.409 26 H CB 0.918 30.813 29.762 0.221 0.000 1.373 26 H HN 0.808 nan 8.280 nan 0.000 0.610 27 A N 3.900 126.933 122.820 0.356 0.000 2.531 27 A HA 0.174 4.494 4.320 -0.000 0.000 0.236 27 A C 0.156 177.962 177.584 0.371 0.000 1.062 27 A CA 0.438 52.620 52.037 0.241 0.000 0.760 27 A CB -0.262 18.821 19.000 0.139 0.000 0.995 27 A HN 1.055 nan 8.150 nan 0.000 0.501 28 H N -0.591 118.552 119.070 0.122 0.000 2.981 28 H HA 0.658 5.214 4.556 -0.000 0.000 0.327 28 H C -1.053 174.338 175.328 0.105 0.000 1.342 28 H CA -0.322 55.811 56.048 0.142 0.000 1.123 28 H CB 0.669 30.488 29.762 0.095 0.000 1.851 28 H HN 0.772 nan 8.280 nan 0.000 0.531 29 S N 0.152 115.962 115.700 0.183 0.000 2.509 29 S HA 0.224 4.694 4.470 -0.000 0.000 0.297 29 S C 0.674 175.418 174.600 0.241 0.000 1.118 29 S CA -0.772 57.475 58.200 0.078 0.000 1.074 29 S CB 2.774 66.009 63.200 0.057 0.000 1.038 29 S HN 0.711 nan 8.310 nan 0.000 0.498 30 Q N 0.979 120.813 119.800 0.056 0.000 2.020 30 Q HA 0.042 4.382 4.340 -0.000 0.000 0.198 30 Q C 0.145 176.264 176.000 0.198 0.000 0.974 30 Q CA 1.006 56.860 55.803 0.084 0.000 0.829 30 Q CB -0.134 28.466 28.738 -0.230 0.000 0.894 30 Q HN 0.646 nan 8.270 nan 0.000 0.433 31 V N 1.653 121.590 119.914 0.038 0.000 2.498 31 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 31 V C 0.043 176.032 176.094 -0.176 0.000 1.048 31 V CA -0.622 61.663 62.300 -0.025 0.000 0.967 31 V CB 0.995 32.787 31.823 -0.052 0.000 0.988 31 V HN 0.275 nan 8.190 nan 0.000 0.473 32 A N 5.067 127.639 122.820 -0.413 0.000 2.511 32 A HA 0.243 4.563 4.320 -0.000 0.000 0.242 32 A C 0.441 177.858 177.584 -0.279 0.000 1.069 32 A CA -0.207 51.432 52.037 -0.663 0.000 0.763 32 A CB -0.023 18.644 19.000 -0.555 0.000 1.001 32 A HN 0.852 nan 8.150 nan 0.000 0.498 33 E N 2.251 122.325 120.200 -0.211 0.000 2.046 33 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 33 E C 0.698 177.247 176.600 -0.084 0.000 0.989 33 E CA 0.286 56.623 56.400 -0.106 0.000 0.798 33 E CB 0.648 30.310 29.700 -0.062 0.000 1.086 33 E HN 1.357 nan 8.360 nan 0.000 0.399 34 G N 2.858 111.617 108.800 -0.070 0.000 2.693 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 34 G C 0.310 175.182 174.900 -0.047 0.000 1.354 34 G CA -0.659 44.412 45.100 -0.048 0.000 0.873 34 G HN 0.728 nan 8.290 nan 0.000 0.562 35 G N -0.208 108.576 108.800 -0.027 0.000 2.588 35 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 35 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 35 G C -2.070 172.830 174.900 -0.000 0.000 1.307 35 G CA -0.177 44.915 45.100 -0.013 0.000 1.016 35 G HN 0.711 nan 8.290 nan 0.000 0.503 36 P HA 0.124 nan 4.420 nan 0.000 0.264 36 P C -0.358 176.982 177.300 0.067 0.000 1.179 36 P CA 0.499 63.632 63.100 0.056 0.000 0.763 36 P CB 0.434 32.192 31.700 0.095 0.000 0.806 37 K N 0.532 120.978 120.400 0.076 0.000 2.433 37 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 37 K C -1.287 175.364 176.600 0.085 0.000 1.015 37 K CA -1.149 55.169 56.287 0.053 0.000 0.860 37 K CB 1.147 33.655 32.500 0.013 0.000 1.359 37 K HN -0.010 nan 8.250 nan 0.000 0.452 38 V N 2.014 121.938 119.914 0.018 0.000 2.334 38 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 38 V C -0.399 175.651 176.094 -0.073 0.000 1.040 38 V CA -0.791 61.504 62.300 -0.009 0.000 0.866 38 V CB 1.087 32.863 31.823 -0.078 0.000 1.019 38 V HN 0.478 nan 8.190 nan 0.000 0.468 39 V N 5.281 125.140 119.914 -0.091 0.000 2.406 39 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 39 V C 0.251 176.137 176.094 -0.347 0.000 1.043 39 V CA -0.578 61.588 62.300 -0.223 0.000 0.915 39 V CB 1.161 32.889 31.823 -0.159 0.000 0.988 39 V HN 0.867 nan 8.190 nan 0.000 0.466 40 E N 4.567 124.484 120.200 -0.472 0.000 2.156 40 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 40 E C -1.378 174.880 176.600 -0.570 0.000 0.965 40 E CA -0.246 55.938 56.400 -0.359 0.000 0.789 40 E CB 1.575 31.147 29.700 -0.213 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.557 120.461 119.950 -0.076 0.000 2.561 41 F HA 0.456 4.983 4.527 0.000 0.000 0.321 41 F C 0.289 176.070 175.800 -0.032 0.000 1.065 41 F CA -0.753 57.209 58.000 -0.064 0.000 0.934 41 F CB 2.329 41.289 39.000 -0.066 0.000 1.215 41 F HN 0.137 nan 8.300 nan 0.000 0.471 42 T N 3.392 118.053 114.554 0.178 0.000 2.848 42 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 42 T C -0.637 174.134 174.700 0.118 0.000 0.995 42 T CA -0.652 61.518 62.100 0.115 0.000 0.970 42 T CB 1.196 70.106 68.868 0.069 0.000 0.976 42 T HN 0.400 nan 8.240 nan 0.000 0.441 43 M N 2.805 122.470 119.600 0.108 0.000 2.327 43 M HA 0.503 4.983 4.480 -0.000 0.000 0.298 43 M C -1.095 175.279 176.300 0.123 0.000 1.065 43 M CA -1.015 54.356 55.300 0.120 0.000 0.916 43 M CB 2.544 35.217 32.600 0.122 0.000 1.630 43 M HN 0.241 nan 8.290 nan 0.000 0.442 44 V N 4.259 124.238 119.914 0.107 0.000 2.394 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 44 V C -0.027 176.103 176.094 0.061 0.000 1.031 44 V CA -0.607 61.739 62.300 0.078 0.000 0.881 44 V CB 1.649 33.506 31.823 0.057 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.451 45 I N 4.760 125.335 120.570 0.008 0.000 2.441 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 45 I C 0.179 176.226 176.117 -0.116 0.000 1.049 45 I CA 0.010 61.235 61.300 -0.124 0.000 1.381 45 I CB 0.665 38.486 38.000 -0.298 0.000 1.409 45 I HN 0.511 nan 8.210 nan 0.000 0.523 46 E N 6.276 126.398 120.200 -0.130 0.000 2.185 46 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 46 E C -1.006 175.526 176.600 -0.113 0.000 0.879 46 E CA -0.591 55.759 56.400 -0.084 0.000 0.756 46 E CB 1.646 31.326 29.700 -0.033 0.000 1.152 46 E HN 0.494 nan 8.360 nan 0.000 0.416 47 E N 3.079 123.232 120.200 -0.079 0.000 2.217 47 E HA 0.162 4.512 4.350 -0.000 0.000 0.279 47 E C -0.094 176.502 176.600 -0.006 0.000 1.068 47 E CA 0.020 56.392 56.400 -0.046 0.000 0.882 47 E CB 0.601 30.303 29.700 0.004 0.000 1.039 47 E HN 0.297 nan 8.360 nan 0.000 0.418 48 K N 1.840 122.233 120.400 -0.011 0.000 2.546 48 K HA 0.388 4.708 4.320 -0.000 0.000 0.264 48 K C -1.019 175.551 176.600 -0.051 0.000 0.937 48 K CA -1.070 55.210 56.287 -0.012 0.000 0.833 48 K CB 1.624 34.108 32.500 -0.026 0.000 1.378 48 K HN 0.049 nan 8.250 nan 0.000 0.432 49 K N 2.881 123.230 120.400 -0.086 0.000 2.339 49 K HA 0.286 4.606 4.320 -0.000 0.000 0.286 49 K C 0.118 176.620 176.600 -0.163 0.000 1.050 49 K CA -0.311 55.848 56.287 -0.214 0.000 0.956 49 K CB 0.318 32.681 32.500 -0.228 0.000 0.990 49 K HN 0.607 nan 8.250 nan 0.000 0.475 50 I N -1.208 119.241 120.570 -0.202 0.000 2.846 50 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 50 I C -0.636 175.351 176.117 -0.217 0.000 1.053 50 I CA -1.348 59.850 61.300 -0.170 0.000 1.050 50 I CB 1.862 39.778 38.000 -0.141 0.000 1.239 50 I HN 0.086 nan 8.210 nan 0.000 0.439 51 V N 4.861 124.671 119.914 -0.172 0.000 2.427 51 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 51 V C 0.825 176.801 176.094 -0.198 0.000 1.034 51 V CA -0.352 61.838 62.300 -0.184 0.000 0.893 51 V CB 1.498 33.249 31.823 -0.120 0.000 0.982 51 V HN 0.828 nan 8.190 nan 0.000 0.452 52 I N 0.293 120.697 120.570 -0.277 0.000 4.082 52 I HA 0.478 4.648 4.170 -0.000 0.000 0.337 52 I C 0.072 176.091 176.117 -0.164 0.000 1.352 52 I CA -0.101 61.031 61.300 -0.281 0.000 1.097 52 I CB 0.603 38.264 38.000 -0.565 0.000 1.048 52 I HN 0.674 nan 8.210 nan 0.000 0.393 53 D N -1.308 119.021 120.400 -0.118 0.000 2.677 53 D HA 0.196 4.836 4.640 -0.000 0.000 0.298 53 D C -0.224 176.066 176.300 -0.017 0.000 1.250 53 D CA -0.535 53.451 54.000 -0.023 0.000 0.888 53 D CB 0.586 41.428 40.800 0.070 0.000 1.397 53 D HN -0.218 nan 8.370 nan 0.000 0.461 54 D N -0.587 119.817 120.400 0.006 0.000 2.312 54 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 54 D C 1.744 178.050 176.300 0.011 0.000 0.964 54 D CA 1.340 55.342 54.000 0.004 0.000 0.877 54 D CB -0.195 40.611 40.800 0.010 0.000 0.924 54 D HN 0.501 nan 8.370 nan 0.000 0.515 55 A N -0.264 122.573 122.820 0.030 0.000 2.119 55 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 55 A C 1.813 179.411 177.584 0.023 0.000 1.152 55 A CA 1.258 53.319 52.037 0.041 0.000 0.708 55 A CB -0.152 18.900 19.000 0.088 0.000 0.805 55 A HN 0.258 nan 8.150 nan 0.000 0.460 56 G N -1.686 107.112 108.800 -0.004 0.000 2.134 56 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 56 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 56 G C 0.253 175.119 174.900 -0.056 0.000 0.993 56 G CA 0.138 45.219 45.100 -0.032 0.000 0.669 56 G HN 0.550 nan 8.290 nan 0.000 0.519 57 T N 1.657 116.171 114.554 -0.068 0.000 2.908 57 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 57 T C 0.407 174.964 174.700 -0.239 0.000 1.019 57 T CA 0.636 62.654 62.100 -0.138 0.000 1.152 57 T CB 0.946 69.654 68.868 -0.266 0.000 0.966 57 T HN 0.445 nan 8.240 nan 0.000 0.540 58 E N 1.689 121.764 120.200 -0.208 0.000 2.204 58 E HA 0.562 4.912 4.350 -0.000 0.000 0.276 58 E C -0.863 175.554 176.600 -0.305 0.000 0.974 58 E CA -0.813 55.437 56.400 -0.250 0.000 0.815 58 E CB 1.885 31.469 29.700 -0.195 0.000 1.119 58 E HN 0.236 nan 8.360 nan 0.000 0.393 59 V N 2.739 122.420 119.914 -0.388 0.000 2.656 59 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 59 V C -0.498 175.408 176.094 -0.313 0.000 1.051 59 V CA -0.822 61.261 62.300 -0.362 0.000 0.893 59 V CB 1.790 33.223 31.823 -0.650 0.000 0.999 59 V HN 0.695 nan 8.190 nan 0.000 0.426 60 H N 3.836 122.855 119.070 -0.084 0.000 3.109 60 H HA 0.395 4.951 4.556 -0.000 0.000 0.266 60 H C 0.480 175.733 175.328 -0.125 0.000 1.334 60 H CA 0.185 56.191 56.048 -0.070 0.000 1.456 60 H CB 0.785 30.539 29.762 -0.013 0.000 1.587 60 H HN 0.772 nan 8.280 nan 0.000 0.500 61 A N 3.929 126.708 122.820 -0.068 0.000 2.351 61 A HA 0.424 4.744 4.320 -0.000 0.000 0.257 61 A C 0.426 177.939 177.584 -0.117 0.000 1.087 61 A CA -0.373 51.621 52.037 -0.072 0.000 0.798 61 A CB 0.479 19.450 19.000 -0.048 0.000 1.033 61 A HN 0.709 nan 8.150 nan 0.000 0.488 62 M N 1.899 121.396 119.600 -0.171 0.000 2.018 62 M HA 0.476 4.956 4.480 -0.000 0.000 0.311 62 M C -0.311 175.822 176.300 -0.278 0.000 0.928 62 M CA 0.056 55.197 55.300 -0.265 0.000 0.911 62 M CB 1.720 34.108 32.600 -0.354 0.000 1.447 62 M HN 0.729 nan 8.290 nan 0.000 0.407 63 A N 3.282 125.952 122.820 -0.251 0.000 2.311 63 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 63 A C -0.925 176.588 177.584 -0.119 0.000 1.189 63 A CA -0.541 51.415 52.037 -0.135 0.000 0.791 63 A CB 0.410 19.389 19.000 -0.036 0.000 1.172 63 A HN 0.667 nan 8.150 nan 0.000 0.481 64 F N 2.329 122.284 119.950 0.010 0.000 2.571 64 F HA 0.106 4.633 4.527 -0.000 0.000 0.384 64 F C 1.449 177.283 175.800 0.057 0.000 1.058 64 F CA 1.370 59.395 58.000 0.041 0.000 1.200 64 F CB 0.065 39.152 39.000 0.145 0.000 1.077 64 F HN 0.843 nan 8.300 nan 0.000 0.558 65 N N 2.026 120.860 118.700 0.223 0.000 2.753 65 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 65 N C 0.996 176.573 175.510 0.112 0.000 1.097 65 N CA 1.360 54.504 53.050 0.156 0.000 0.786 65 N CB -1.117 37.477 38.487 0.178 0.000 1.137 65 N HN 1.126 nan 8.380 nan 0.000 0.566 66 G N -2.420 106.426 108.800 0.078 0.000 2.162 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 66 G C 0.127 175.061 174.900 0.056 0.000 0.976 66 G CA 1.464 46.592 45.100 0.047 0.000 0.655 66 G HN 1.410 nan 8.290 nan 0.000 0.533 67 T N -2.720 111.887 114.554 0.089 0.000 2.908 67 T HA 0.721 5.071 4.350 -0.000 0.000 0.290 67 T C -0.643 174.112 174.700 0.092 0.000 1.034 67 T CA -0.509 61.643 62.100 0.087 0.000 1.010 67 T CB 3.000 71.932 68.868 0.107 0.000 1.068 67 T HN 0.828 nan 8.240 nan 0.000 0.481 68 V N 4.103 124.056 119.914 0.066 0.000 2.376 68 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 68 V C -2.078 174.020 176.094 0.006 0.000 1.015 68 V CA -1.865 60.467 62.300 0.054 0.000 0.834 68 V CB 1.340 33.215 31.823 0.088 0.000 1.001 68 V HN 0.845 nan 8.190 nan 0.000 0.428 69 P HA 0.212 nan 4.420 nan 0.000 0.275 69 P C 0.391 177.772 177.300 0.136 0.000 1.266 69 P CA 0.026 63.141 63.100 0.024 0.000 0.793 69 P CB 0.884 32.565 31.700 -0.031 0.000 1.074 70 G N 0.648 109.571 108.800 0.205 0.000 2.664 70 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 70 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 70 G C -2.265 172.823 174.900 0.312 0.000 1.225 70 G CA -0.831 44.461 45.100 0.320 0.000 0.849 70 G HN 0.424 nan 8.290 nan 0.000 0.581 71 P HA 0.141 nan 4.420 nan 0.000 0.274 71 P C -0.442 176.967 177.300 0.181 0.000 1.237 71 P CA -0.609 62.648 63.100 0.262 0.000 0.793 71 P CB 1.203 33.034 31.700 0.217 0.000 0.977 72 L N 2.626 123.895 121.223 0.077 0.000 2.313 72 L HA 0.261 4.601 4.340 -0.000 0.000 0.282 72 L C 0.298 177.161 176.870 -0.013 0.000 1.092 72 L CA 0.119 54.877 54.840 -0.137 0.000 0.831 72 L CB -0.199 41.678 42.059 -0.303 0.000 1.159 72 L HN 0.294 nan 8.230 nan 0.000 0.442 73 M N 5.097 124.633 119.600 -0.106 0.000 2.188 73 M HA 0.411 4.891 4.480 -0.000 0.000 0.357 73 M C -0.925 175.352 176.300 -0.038 0.000 1.204 73 M CA -0.517 54.627 55.300 -0.260 0.000 1.095 73 M CB 1.482 33.563 32.600 -0.866 0.000 1.604 73 M HN 0.276 nan 8.290 nan 0.000 0.464 74 V N 4.830 124.919 119.914 0.292 0.000 2.448 74 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 74 V C -0.175 176.055 176.094 0.227 0.000 1.025 74 V CA -0.700 61.627 62.300 0.044 0.000 0.859 74 V CB 1.543 33.127 31.823 -0.399 0.000 0.988 74 V HN 0.759 nan 8.190 nan 0.000 0.431 75 V N 1.922 121.869 119.914 0.055 0.000 3.156 75 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 75 V C -1.008 175.003 176.094 -0.140 0.000 1.234 75 V CA -0.897 61.441 62.300 0.064 0.000 1.065 75 V CB 2.263 34.134 31.823 0.080 0.000 1.088 75 V HN 0.821 nan 8.190 nan 0.000 0.451 76 H N -0.323 118.785 119.070 0.064 0.000 2.616 76 H HA 0.552 5.108 4.556 -0.000 0.000 0.353 76 H C -0.182 175.159 175.328 0.022 0.000 1.170 76 H CA -0.297 55.783 56.048 0.054 0.000 1.212 76 H CB 1.307 31.096 29.762 0.045 0.000 1.653 76 H HN 0.900 nan 8.280 nan 0.000 0.537 77 Q N 1.363 121.254 119.800 0.151 0.000 2.304 77 Q HA -0.131 4.209 4.340 -0.000 0.000 0.315 77 Q C -0.335 175.676 176.000 0.019 0.000 1.075 77 Q CA 0.721 56.569 55.803 0.075 0.000 0.988 77 Q CB 0.140 28.934 28.738 0.093 0.000 1.146 77 Q HN 0.741 nan 8.270 nan 0.000 0.383 78 D N 1.486 121.843 120.400 -0.072 0.000 2.911 78 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 78 D C -0.794 175.375 176.300 -0.218 0.000 1.041 78 D CA 1.180 55.082 54.000 -0.162 0.000 1.013 78 D CB -0.655 40.097 40.800 -0.079 0.000 1.093 78 D HN 0.607 nan 8.370 nan 0.000 0.431 79 D N -0.597 119.725 120.400 -0.131 0.000 2.361 79 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 79 D C 0.440 176.540 176.300 -0.333 0.000 1.200 79 D CA 0.362 54.304 54.000 -0.097 0.000 0.915 79 D CB 0.215 41.015 40.800 -0.001 0.000 1.170 79 D HN 0.071 nan 8.370 nan 0.000 0.444 80 Y N 0.048 120.257 120.300 -0.152 0.000 2.360 80 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 80 Y C 0.279 175.973 175.900 -0.343 0.000 1.039 80 Y CA -0.770 57.173 58.100 -0.262 0.000 1.109 80 Y CB 1.203 39.552 38.460 -0.184 0.000 1.201 80 Y HN 0.122 nan 8.280 nan 0.000 0.458 81 L N 3.676 124.568 121.223 -0.551 0.000 2.272 81 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 81 L C -0.554 176.079 176.870 -0.394 0.000 1.032 81 L CA -0.371 54.161 54.840 -0.513 0.000 0.810 81 L CB 0.876 42.375 42.059 -0.933 0.000 1.205 81 L HN 0.716 nan 8.230 nan 0.000 0.422 82 E N 5.074 125.199 120.200 -0.125 0.000 2.149 82 E HA 0.291 4.641 4.350 -0.000 0.000 0.255 82 E C -1.565 175.056 176.600 0.035 0.000 0.888 82 E CA -0.789 55.575 56.400 -0.061 0.000 0.742 82 E CB 1.407 31.070 29.700 -0.062 0.000 1.164 82 E HN 0.494 nan 8.360 nan 0.000 0.422 83 L N 4.261 125.521 121.223 0.063 0.000 2.272 83 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 83 L C -0.715 176.218 176.870 0.106 0.000 1.032 83 L CA -0.035 54.886 54.840 0.134 0.000 0.810 83 L CB 1.700 43.877 42.059 0.198 0.000 1.205 83 L HN 0.367 nan 8.230 nan 0.000 0.422 84 T N 6.598 121.208 114.554 0.094 0.000 2.723 84 T HA 0.422 4.772 4.350 -0.000 0.000 0.297 84 T C -0.502 174.254 174.700 0.094 0.000 0.925 84 T CA -0.015 62.132 62.100 0.078 0.000 1.030 84 T CB 0.313 69.214 68.868 0.055 0.000 0.905 84 T HN 0.447 nan 8.240 nan 0.000 0.502 85 L N 5.840 127.124 121.223 0.101 0.000 2.313 85 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 85 L C -1.035 175.898 176.870 0.105 0.000 1.013 85 L CA -0.502 54.409 54.840 0.119 0.000 0.816 85 L CB 0.797 42.944 42.059 0.146 0.000 1.236 85 L HN 0.587 nan 8.230 nan 0.000 0.419 86 I N 4.488 125.118 120.570 0.099 0.000 2.465 86 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 86 I C -0.570 175.591 176.117 0.075 0.000 1.014 86 I CA -0.608 60.740 61.300 0.079 0.000 1.093 86 I CB 1.799 39.837 38.000 0.064 0.000 1.267 86 I HN 0.542 nan 8.210 nan 0.000 0.431 87 N N 8.153 126.900 118.700 0.079 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.749 172.804 175.510 0.071 0.000 0.997 87 N CA -2.190 50.913 53.050 0.087 0.000 0.918 87 N CB 1.118 39.691 38.487 0.143 0.000 1.122 87 N HN 0.133 nan 8.380 nan 0.000 0.510 88 P HA 0.054 nan 4.420 nan 0.000 0.269 88 P C 0.541 177.870 177.300 0.047 0.000 1.209 88 P CA 0.022 63.148 63.100 0.044 0.000 0.776 88 P CB 0.510 32.230 31.700 0.034 0.000 0.876 89 E N 0.435 120.658 120.200 0.040 0.000 2.401 89 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 89 E C 0.830 177.451 176.600 0.036 0.000 1.023 89 E CA 1.471 57.893 56.400 0.037 0.000 0.859 89 E CB -0.912 28.805 29.700 0.030 0.000 0.780 89 E HN 0.490 nan 8.360 nan 0.000 0.523 90 T N -1.551 113.024 114.554 0.035 0.000 3.055 90 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 90 T C 0.852 175.576 174.700 0.040 0.000 1.111 90 T CA 0.014 62.134 62.100 0.033 0.000 1.118 90 T CB -0.195 68.690 68.868 0.028 0.000 0.909 90 T HN -0.034 nan 8.240 nan 0.000 0.501 91 N N 2.097 120.828 118.700 0.051 0.000 2.424 91 N HA 0.251 4.991 4.740 -0.000 0.000 0.257 91 N C 1.405 176.954 175.510 0.065 0.000 1.250 91 N CA 0.600 53.693 53.050 0.072 0.000 0.946 91 N CB 1.340 39.897 38.487 0.118 0.000 1.175 91 N HN 0.498 nan 8.380 nan 0.000 0.477 92 T N -2.897 111.697 114.554 0.067 0.000 2.971 92 T HA 0.333 4.683 4.350 -0.000 0.000 0.252 92 T C 0.668 175.381 174.700 0.023 0.000 1.022 92 T CA 0.069 62.193 62.100 0.040 0.000 0.980 92 T CB 0.051 68.939 68.868 0.033 0.000 1.044 92 T HN 0.207 nan 8.240 nan 0.000 0.501 93 L N 1.691 122.917 121.223 0.005 0.000 2.330 93 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 93 L C 0.224 176.944 176.870 -0.250 0.000 1.013 93 L CA -1.386 53.386 54.840 -0.114 0.000 0.816 93 L CB 1.903 43.858 42.059 -0.174 0.000 1.287 93 L HN 0.156 nan 8.230 nan 0.000 0.435 94 M N 2.207 121.682 119.600 -0.209 0.000 2.243 94 M HA 0.251 4.731 4.480 -0.000 0.000 0.341 94 M C -1.048 175.023 176.300 -0.381 0.000 1.130 94 M CA 0.513 55.704 55.300 -0.181 0.000 1.162 94 M CB 0.191 32.741 32.600 -0.083 0.000 1.497 94 M HN 0.535 nan 8.290 nan 0.000 0.456 95 H N 2.801 121.901 119.070 0.049 0.000 2.980 95 H HA 0.526 5.082 4.556 -0.000 0.000 0.367 95 H C -0.975 174.379 175.328 0.043 0.000 1.206 95 H CA -0.735 55.337 56.048 0.040 0.000 1.126 95 H CB 1.843 31.624 29.762 0.031 0.000 1.838 95 H HN 0.782 nan 8.280 nan 0.000 0.552 96 N N 0.886 119.699 118.700 0.188 0.000 3.418 96 N HA 0.444 5.184 4.740 -0.000 0.000 0.316 96 N C -1.328 174.306 175.510 0.206 0.000 1.601 96 N CA -0.732 52.411 53.050 0.156 0.000 0.805 96 N CB 1.989 40.525 38.487 0.082 0.000 1.873 96 N HN 0.623 nan 8.380 nan 0.000 0.615 97 I N -0.632 120.007 120.570 0.114 0.000 2.644 97 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 97 I C -1.880 174.170 176.117 -0.113 0.000 1.180 97 I CA -0.508 60.792 61.300 0.000 0.000 1.040 97 I CB 1.934 39.832 38.000 -0.170 0.000 1.255 97 I HN 0.579 nan 8.210 nan 0.000 0.422 98 D N 7.392 127.636 120.400 -0.260 0.000 2.441 98 D HA 0.307 4.947 4.640 -0.000 0.000 0.231 98 D C -1.391 174.717 176.300 -0.320 0.000 1.073 98 D CA -0.068 53.777 54.000 -0.257 0.000 0.850 98 D CB 0.649 41.226 40.800 -0.372 0.000 1.062 98 D HN 0.196 nan 8.370 nan 0.000 0.524 99 F N 2.985 122.806 119.950 -0.215 0.000 2.421 99 F HA 0.223 4.750 4.527 -0.000 0.000 0.358 99 F C 1.950 177.659 175.800 -0.151 0.000 1.115 99 F CA -0.389 57.470 58.000 -0.234 0.000 1.160 99 F CB 0.936 39.612 39.000 -0.539 0.000 1.123 99 F HN 0.512 nan 8.300 nan 0.000 0.508 100 H N 2.052 121.139 119.070 0.029 0.000 2.489 100 H HA -0.133 4.423 4.556 0.000 0.000 0.293 100 H C 1.967 177.227 175.328 -0.114 0.000 1.066 100 H CA 0.594 56.678 56.048 0.060 0.000 1.305 100 H CB 0.411 30.317 29.762 0.240 0.000 1.386 100 H HN 0.766 nan 8.280 nan 0.000 0.551 101 A N 1.100 123.745 122.820 -0.292 0.000 2.119 101 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 101 A C 1.429 178.614 177.584 -0.666 0.000 1.153 101 A CA 0.662 52.078 52.037 -1.034 0.000 0.692 101 A CB -0.106 18.375 19.000 -0.866 0.000 0.799 101 A HN 0.333 nan 8.150 nan 0.000 0.458 102 A N -0.972 121.432 122.820 -0.693 0.000 2.269 102 A HA 0.622 4.942 4.320 -0.000 0.000 0.319 102 A C -0.053 177.335 177.584 -0.327 0.000 1.110 102 A CA -0.191 51.379 52.037 -0.778 0.000 0.847 102 A CB 0.515 18.711 19.000 -1.341 0.000 1.161 102 A HN 0.152 nan 8.150 nan 0.000 0.497 103 T N 0.634 115.068 114.554 -0.201 0.000 2.815 103 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 103 T C 0.009 174.674 174.700 -0.058 0.000 1.000 103 T CA 0.510 62.553 62.100 -0.095 0.000 0.958 103 T CB 0.846 69.685 68.868 -0.049 0.000 0.944 103 T HN 2.148 nan 8.240 nan 0.000 0.442 104 G N 1.894 110.666 108.800 -0.047 0.000 2.484 104 G HA2 0.436 4.396 3.960 -0.000 0.000 0.685 104 G HA3 0.436 4.396 3.960 -0.000 0.000 0.685 104 G C 0.105 174.995 174.900 -0.017 0.000 1.294 104 G CA -0.296 44.792 45.100 -0.020 0.000 0.879 104 G HN 1.707 nan 8.290 nan 0.000 0.646 105 A N -0.255 122.564 122.820 -0.001 0.000 2.560 105 A HA 0.106 4.426 4.320 -0.000 0.000 0.299 105 A C 1.423 179.009 177.584 0.005 0.000 1.484 105 A CA 1.624 53.666 52.037 0.007 0.000 0.749 105 A CB -1.887 17.123 19.000 0.017 0.000 1.072 105 A HN 2.550 nan 8.150 nan 0.000 0.426 106 L N -3.498 117.725 121.223 0.001 0.000 3.678 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.425 106 L C 1.572 178.438 176.870 -0.007 0.000 1.240 106 L CA 0.808 55.650 54.840 0.004 0.000 0.876 106 L CB -2.021 40.048 42.059 0.017 0.000 1.766 106 L HN 2.360 nan 8.230 nan 0.000 0.917 107 G N -1.478 107.304 108.800 -0.030 0.000 2.168 107 G HA2 0.022 3.982 3.960 -0.000 0.000 0.257 107 G HA3 0.022 3.982 3.960 -0.000 0.000 0.257 107 G C 1.182 176.061 174.900 -0.035 0.000 0.997 107 G CA 0.777 45.842 45.100 -0.059 0.000 0.708 107 G HN 1.897 nan 8.290 nan 0.000 0.520 108 G N -1.952 106.846 108.800 -0.004 0.000 2.218 108 G HA2 0.095 4.055 3.960 -0.000 0.000 0.216 108 G HA3 0.095 4.055 3.960 -0.000 0.000 0.216 108 G C 1.989 176.921 174.900 0.053 0.000 0.994 108 G CA 1.045 46.177 45.100 0.052 0.000 0.637 108 G HN 1.857 nan 8.290 nan 0.000 0.505 109 G N 0.870 109.684 108.800 0.024 0.000 2.442 109 G HA2 0.174 4.134 3.960 -0.000 0.000 0.219 109 G HA3 0.174 4.134 3.960 -0.000 0.000 0.219 109 G C 1.737 176.657 174.900 0.033 0.000 1.141 109 G CA 1.857 46.971 45.100 0.025 0.000 0.763 109 G HN 1.518 nan 8.290 nan 0.000 0.554 110 G N 0.072 108.889 108.800 0.028 0.000 2.534 110 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 110 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 110 G C 1.421 176.340 174.900 0.033 0.000 1.128 110 G CA 0.300 45.416 45.100 0.027 0.000 0.784 110 G HN 0.451 nan 8.290 nan 0.000 0.542 111 L N 0.482 121.731 121.223 0.043 0.000 2.766 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.242 111 L C 1.641 178.548 176.870 0.061 0.000 1.136 111 L CA 0.758 55.627 54.840 0.049 0.000 0.933 111 L CB 0.697 42.788 42.059 0.054 0.000 1.241 111 L HN 0.244 nan 8.230 nan 0.000 0.522 112 T N -5.056 109.538 114.554 0.067 0.000 3.231 112 T HA 0.205 4.555 4.350 -0.000 0.000 0.292 112 T C 0.331 175.080 174.700 0.081 0.000 1.001 112 T CA -0.417 61.733 62.100 0.084 0.000 0.920 112 T CB -0.037 68.897 68.868 0.110 0.000 1.140 112 T HN 0.056 nan 8.240 nan 0.000 0.525 113 E N 2.746 122.982 120.200 0.059 0.000 2.238 113 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 113 E C 0.010 176.641 176.600 0.052 0.000 1.136 113 E CA -0.133 56.296 56.400 0.048 0.000 0.929 113 E CB 0.209 29.924 29.700 0.026 0.000 1.010 113 E HN 0.707 nan 8.360 nan 0.000 0.440 114 I N 0.591 121.203 120.570 0.071 0.000 2.436 114 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 114 I C -0.330 175.828 176.117 0.068 0.000 1.010 114 I CA -1.013 60.331 61.300 0.073 0.000 1.098 114 I CB 1.445 39.501 38.000 0.093 0.000 1.266 114 I HN 0.158 nan 8.210 nan 0.000 0.434 115 N N 6.017 124.746 118.700 0.048 0.000 2.424 115 N HA 0.346 5.086 4.740 -0.000 0.000 0.257 115 N C -2.576 172.969 175.510 0.058 0.000 1.250 115 N CA -1.153 51.919 53.050 0.038 0.000 0.946 115 N CB 0.388 38.889 38.487 0.023 0.000 1.175 115 N HN 0.447 nan 8.380 nan 0.000 0.477 116 P HA -0.008 nan 4.420 nan 0.000 0.264 116 P C 0.577 177.906 177.300 0.049 0.000 1.183 116 P CA 1.006 64.144 63.100 0.064 0.000 0.763 116 P CB 0.348 32.080 31.700 0.053 0.000 0.807 117 G N 1.319 110.148 108.800 0.049 0.000 2.157 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 117 G C -0.067 174.857 174.900 0.040 0.000 0.979 117 G CA -0.258 44.865 45.100 0.039 0.000 0.650 117 G HN 0.553 nan 8.290 nan 0.000 0.529 118 E N -0.130 120.099 120.200 0.049 0.000 2.263 118 E HA 0.640 4.990 4.350 -0.000 0.000 0.264 118 E C 0.040 176.674 176.600 0.057 0.000 0.923 118 E CA -0.802 55.627 56.400 0.048 0.000 0.802 118 E CB 1.611 31.340 29.700 0.048 0.000 1.228 118 E HN 0.490 nan 8.360 nan 0.000 0.417 119 K N -0.399 120.033 120.400 0.053 0.000 2.466 119 K HA 0.735 5.055 4.320 -0.000 0.000 0.260 119 K C -0.981 175.654 176.600 0.058 0.000 1.011 119 K CA -0.751 55.571 56.287 0.059 0.000 0.871 119 K CB 2.387 34.918 32.500 0.052 0.000 1.404 119 K HN 0.381 nan 8.250 nan 0.000 0.450 120 T N 0.311 114.905 114.554 0.066 0.000 2.889 120 T HA 0.533 4.883 4.350 -0.000 0.000 0.315 120 T C -1.747 172.994 174.700 0.068 0.000 1.291 120 T CA -0.815 61.323 62.100 0.065 0.000 1.028 120 T CB 0.956 69.868 68.868 0.074 0.000 1.235 120 T HN 0.572 nan 8.240 nan 0.000 0.491 121 I N 3.823 124.428 120.570 0.059 0.000 2.439 121 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 121 I C -1.064 175.091 176.117 0.063 0.000 1.021 121 I CA -0.910 60.425 61.300 0.057 0.000 1.091 121 I CB 1.799 39.819 38.000 0.033 0.000 1.242 121 I HN 0.393 nan 8.210 nan 0.000 0.439 122 L N 7.329 128.604 121.223 0.087 0.000 2.317 122 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 122 L C -0.498 176.416 176.870 0.073 0.000 1.024 122 L CA -0.144 54.758 54.840 0.103 0.000 0.810 122 L CB 1.426 43.586 42.059 0.169 0.000 1.240 122 L HN 0.576 nan 8.230 nan 0.000 0.427 123 R N 4.535 125.076 120.500 0.069 0.000 2.534 123 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 123 R C -1.767 174.607 176.300 0.122 0.000 0.961 123 R CA -0.573 55.542 56.100 0.025 0.000 0.871 123 R CB 1.248 31.551 30.300 0.005 0.000 1.170 123 R HN 0.664 nan 8.270 nan 0.000 0.446 124 F N 0.595 120.512 119.950 -0.055 0.000 2.599 124 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 124 F C -1.204 174.543 175.800 -0.089 0.000 1.076 124 F CA -1.256 56.704 58.000 -0.066 0.000 0.937 124 F CB 1.285 40.179 39.000 -0.175 0.000 1.282 124 F HN 0.260 nan 8.300 nan 0.000 0.460 125 K N 2.158 122.563 120.400 0.008 0.000 2.297 125 K HA 0.650 4.970 4.320 -0.000 0.000 0.286 125 K C -0.379 176.140 176.600 -0.134 0.000 1.053 125 K CA -0.481 55.580 56.287 -0.377 0.000 0.940 125 K CB 1.130 33.405 32.500 -0.374 0.000 1.019 125 K HN 0.927 nan 8.250 nan 0.000 0.475 126 A N 4.004 126.660 122.820 -0.272 0.000 2.990 126 A HA 0.069 4.389 4.320 -0.000 0.000 0.282 126 A C 1.052 178.584 177.584 -0.087 0.000 1.688 126 A CA -0.333 51.645 52.037 -0.098 0.000 1.391 126 A CB -0.618 18.297 19.000 -0.142 0.000 1.112 126 A HN 0.921 nan 8.150 nan 0.000 0.588 127 T N -1.273 113.244 114.554 -0.062 0.000 3.055 127 T HA 0.085 4.435 4.350 -0.000 0.000 0.265 127 T C 0.634 175.343 174.700 0.014 0.000 1.111 127 T CA 0.882 62.958 62.100 -0.041 0.000 1.118 127 T CB -0.172 68.677 68.868 -0.032 0.000 0.909 127 T HN 0.516 nan 8.240 nan 0.000 0.501 128 K N 2.368 122.792 120.400 0.039 0.000 2.345 128 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 128 K C -3.089 173.673 176.600 0.270 0.000 0.934 128 K CA -2.467 53.912 56.287 0.153 0.000 0.801 128 K CB 2.331 34.961 32.500 0.217 0.000 1.137 128 K HN 0.053 nan 8.250 nan 0.000 0.424 129 P HA 0.357 nan 4.420 nan 0.000 0.284 129 P C -0.313 177.071 177.300 0.141 0.000 1.253 129 P CA -0.106 63.173 63.100 0.299 0.000 0.800 129 P CB 1.601 33.483 31.700 0.304 0.000 0.961 130 G N 0.794 109.565 108.800 -0.048 0.000 2.356 130 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 130 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 130 G C -1.176 173.336 174.900 -0.647 0.000 1.331 130 G CA -0.379 44.079 45.100 -1.069 0.000 0.905 130 G HN 0.497 nan 8.290 nan 0.000 0.587 131 V N -2.082 117.329 119.914 -0.838 0.000 2.539 131 V HA 0.936 5.056 4.120 -0.000 0.000 0.292 131 V C -0.567 175.234 176.094 -0.488 0.000 1.045 131 V CA -0.959 61.123 62.300 -0.363 0.000 0.945 131 V CB 0.992 32.681 31.823 -0.223 0.000 0.993 131 V HN 0.798 nan 8.190 nan 0.000 0.464 132 F N 1.414 121.328 119.950 -0.060 0.000 2.581 132 F HA 0.605 5.132 4.527 0.000 0.000 0.311 132 F C 0.042 175.824 175.800 -0.031 0.000 1.113 132 F CA -0.982 57.025 58.000 0.012 0.000 0.935 132 F CB 2.191 41.239 39.000 0.081 0.000 1.232 132 F HN 0.430 nan 8.300 nan 0.000 0.445 133 V N 2.943 122.914 119.914 0.094 0.000 2.843 133 V HA 0.050 4.170 4.120 -0.000 0.000 0.305 133 V C -0.653 175.307 176.094 -0.222 0.000 1.065 133 V CA 0.019 62.218 62.300 -0.168 0.000 1.116 133 V CB 0.453 32.104 31.823 -0.286 0.000 0.968 133 V HN 0.640 nan 8.190 nan 0.000 0.487 134 Y N 2.794 122.930 120.300 -0.274 0.000 2.536 134 Y HA 0.877 5.427 4.550 0.000 0.000 0.347 134 Y C -0.522 175.229 175.900 -0.248 0.000 1.000 134 Y CA -1.469 56.357 58.100 -0.457 0.000 1.051 134 Y CB 1.483 39.458 38.460 -0.808 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.317 118.742 119.070 -0.018 0.000 3.037 135 H HA 0.479 5.035 4.556 -0.000 0.000 0.336 135 H C -1.519 173.971 175.328 0.270 0.000 1.323 135 H CA -1.482 54.668 56.048 0.170 0.000 1.159 135 H CB 0.686 30.476 29.762 0.046 0.000 1.882 135 H HN 1.124 nan 8.280 nan 0.000 0.535 136 C N 1.724 121.334 119.300 0.517 0.000 2.652 136 C HA 0.729 5.189 4.460 -0.000 0.000 0.412 136 C C 0.735 175.914 174.990 0.315 0.000 1.294 136 C CA 0.769 59.996 59.018 0.349 0.000 2.127 136 C CB -1.055 26.845 27.740 0.266 0.000 2.691 136 C HN 0.969 nan 8.230 nan 0.000 0.615 137 A N 6.426 129.335 122.820 0.149 0.000 3.277 137 A HA 0.511 4.831 4.320 -0.000 0.000 0.281 137 A C -2.949 174.638 177.584 0.005 0.000 1.179 137 A CA -0.663 51.450 52.037 0.127 0.000 0.879 137 A CB 0.254 19.369 19.000 0.193 0.000 1.374 137 A HN 0.699 nan 8.150 nan 0.000 0.590 138 P HA 0.387 nan 4.420 nan 0.000 0.282 138 P C -2.711 174.551 177.300 -0.065 0.000 1.262 138 P CA -1.203 61.810 63.100 -0.145 0.000 0.773 138 P CB 0.306 31.800 31.700 -0.344 0.000 0.879 139 P HA -0.009 nan 4.420 nan 0.000 0.260 139 P C 1.159 178.461 177.300 0.004 0.000 1.172 139 P CA 1.462 64.564 63.100 0.002 0.000 0.760 139 P CB -0.015 31.687 31.700 0.003 0.000 0.773 140 G N 3.010 111.826 108.800 0.027 0.000 2.225 140 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 140 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 140 G C 0.497 175.446 174.900 0.081 0.000 0.988 140 G CA 0.028 45.151 45.100 0.039 0.000 0.625 140 G HN 0.493 nan 8.290 nan 0.000 0.527 141 M N 0.790 120.450 119.600 0.100 0.000 2.747 141 M HA 0.324 4.804 4.480 -0.000 0.000 0.402 141 M C 1.829 178.288 176.300 0.264 0.000 1.238 141 M CA -0.047 55.402 55.300 0.248 0.000 0.877 141 M CB 0.473 33.247 32.600 0.290 0.000 1.424 141 M HN 0.049 nan 8.290 nan 0.000 0.511 142 V N 2.633 122.645 119.914 0.163 0.000 2.223 142 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 142 V C -0.270 175.940 176.094 0.193 0.000 1.045 142 V CA 2.323 64.712 62.300 0.147 0.000 1.000 142 V CB -1.671 30.224 31.823 0.121 0.000 0.635 142 V HN 0.268 nan 8.190 nan 0.000 0.445 143 P HA -0.203 nan 4.420 nan 0.000 0.218 143 P C 1.446 178.879 177.300 0.220 0.000 1.149 143 P CA 1.702 64.877 63.100 0.126 0.000 0.817 143 P CB -0.196 31.538 31.700 0.056 0.000 0.785 144 W N 1.368 122.742 121.300 0.123 0.000 2.338 144 W HA -0.171 4.489 4.660 -0.000 0.000 0.304 144 W C 2.491 179.127 176.519 0.194 0.000 1.212 144 W CA 1.621 59.060 57.345 0.156 0.000 1.264 144 W CB -1.313 28.316 29.460 0.281 0.000 1.142 144 W HN 0.097 nan 8.180 nan 0.000 0.512 145 H N -1.377 117.708 119.070 0.025 0.000 2.353 145 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 145 H C 2.168 177.453 175.328 -0.072 0.000 1.090 145 H CA 1.997 57.966 56.048 -0.131 0.000 1.327 145 H CB -0.446 29.319 29.762 0.005 0.000 1.383 145 H HN 0.008 nan 8.280 nan 0.000 0.508 146 V N 1.252 121.244 119.914 0.131 0.000 2.307 146 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 146 V C 2.701 178.799 176.094 0.007 0.000 1.045 146 V CA 1.673 64.005 62.300 0.054 0.000 1.024 146 V CB -0.459 31.348 31.823 -0.025 0.000 0.651 146 V HN 0.389 nan 8.190 nan 0.000 0.449 147 V N -2.830 117.109 119.914 0.041 0.000 3.573 147 V HA 0.091 4.211 4.120 -0.000 0.000 0.270 147 V C 1.666 177.838 176.094 0.129 0.000 1.221 147 V CA 1.369 63.721 62.300 0.086 0.000 1.163 147 V CB -0.182 31.777 31.823 0.226 0.000 0.847 147 V HN 0.418 nan 8.190 nan 0.000 0.468 148 S N 0.904 116.611 115.700 0.012 0.000 2.631 148 S HA 0.464 4.934 4.470 -0.000 0.000 0.217 148 S C 1.583 176.226 174.600 0.072 0.000 0.958 148 S CA 0.715 58.920 58.200 0.009 0.000 0.920 148 S CB 0.182 63.172 63.200 -0.350 0.000 0.776 148 S HN 1.317 nan 8.310 nan 0.000 0.517 149 G N 1.450 110.267 108.800 0.027 0.000 2.163 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.213 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.213 149 G C 0.203 175.102 174.900 -0.002 0.000 0.991 149 G CA -0.021 45.083 45.100 0.006 0.000 0.653 149 G HN 0.480 nan 8.290 nan 0.000 0.518 150 M N 1.729 121.317 119.600 -0.020 0.000 3.586 150 M HA 0.423 4.903 4.480 -0.000 0.000 0.225 150 M C 0.254 176.709 176.300 0.258 0.000 1.428 150 M CA 0.120 55.403 55.300 -0.028 0.000 1.613 150 M CB -0.630 31.860 32.600 -0.183 0.000 1.063 150 M HN 0.569 nan 8.290 nan 0.000 0.593 151 N N -0.149 118.710 118.700 0.266 0.000 2.710 151 N HA 0.868 5.608 4.740 -0.000 0.000 0.257 151 N C -0.829 174.592 175.510 -0.149 0.000 1.327 151 N CA -0.829 52.297 53.050 0.125 0.000 0.861 151 N CB 1.353 39.857 38.487 0.028 0.000 1.532 151 N HN 0.177 nan 8.380 nan 0.000 0.499 152 G N -0.805 107.530 108.800 -0.774 0.000 2.772 152 G HA2 0.902 4.862 3.960 -0.000 0.000 0.284 152 G HA3 0.902 4.862 3.960 -0.000 0.000 0.284 152 G C -1.765 172.563 174.900 -0.953 0.000 1.217 152 G CA -0.280 44.306 45.100 -0.855 0.000 0.831 152 G HN 1.100 nan 8.290 nan 0.000 0.523 153 A N -1.010 121.319 122.820 -0.819 0.000 2.609 153 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 153 A C -1.074 176.437 177.584 -0.122 0.000 1.096 153 A CA -0.138 51.644 52.037 -0.426 0.000 0.684 153 A CB 1.197 19.949 19.000 -0.413 0.000 1.282 153 A HN 1.917 nan 8.150 nan 0.000 0.412 154 I N -1.749 118.857 120.570 0.060 0.000 3.002 154 I HA 0.860 5.030 4.170 -0.000 0.000 0.310 154 I C -0.736 175.411 176.117 0.051 0.000 1.087 154 I CA -1.166 60.176 61.300 0.070 0.000 1.017 154 I CB 2.222 40.342 38.000 0.200 0.000 1.226 154 I HN 0.784 nan 8.210 nan 0.000 0.443 155 M N 4.734 124.337 119.600 0.005 0.000 2.253 155 M HA 0.538 5.018 4.480 -0.000 0.000 0.314 155 M C -1.838 174.510 176.300 0.081 0.000 1.019 155 M CA -0.707 54.621 55.300 0.046 0.000 0.932 155 M CB 1.799 34.378 32.600 -0.036 0.000 1.606 155 M HN 0.540 nan 8.290 nan 0.000 0.430 156 V N 6.834 126.866 119.914 0.197 0.000 2.277 156 V HA 0.322 4.442 4.120 -0.000 0.000 0.269 156 V C -0.026 176.196 176.094 0.214 0.000 1.036 156 V CA -0.571 61.826 62.300 0.162 0.000 0.821 156 V CB 0.617 32.569 31.823 0.216 0.000 1.052 156 V HN 0.821 nan 8.190 nan 0.000 0.462 157 L N 7.154 128.389 121.223 0.019 0.000 2.397 157 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 157 L C -2.053 174.885 176.870 0.114 0.000 1.148 157 L CA -1.555 53.284 54.840 -0.003 0.000 0.825 157 L CB 0.911 42.838 42.059 -0.220 0.000 1.117 157 L HN 0.362 nan 8.230 nan 0.000 0.456 158 P HA 0.070 nan 4.420 nan 0.000 0.269 158 P C 0.063 177.486 177.300 0.205 0.000 1.209 158 P CA -0.165 63.017 63.100 0.136 0.000 0.776 158 P CB 0.484 32.231 31.700 0.079 0.000 0.876 159 R N 1.656 122.251 120.500 0.158 0.000 2.159 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 159 R C 0.874 177.203 176.300 0.048 0.000 1.131 159 R CA 1.185 57.340 56.100 0.091 0.000 0.982 159 R CB -0.174 30.142 30.300 0.027 0.000 0.868 159 R HN 0.570 nan 8.270 nan 0.000 0.453 160 E N 0.415 120.662 120.200 0.078 0.000 2.403 160 E HA 0.136 4.486 4.350 -0.000 0.000 0.188 160 E C 0.749 177.431 176.600 0.136 0.000 1.056 160 E CA 0.312 56.774 56.400 0.102 0.000 0.892 160 E CB 0.449 30.216 29.700 0.113 0.000 1.049 160 E HN 0.414 nan 8.360 nan 0.000 0.465 161 G N 1.149 109.998 108.800 0.082 0.000 2.750 161 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.228 161 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.228 161 G C -0.222 174.617 174.900 -0.102 0.000 1.367 161 G CA -0.584 44.502 45.100 -0.023 0.000 0.871 161 G HN 0.197 nan 8.290 nan 0.000 0.560 162 L N 0.460 121.526 121.223 -0.260 0.000 2.417 162 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 162 L C 0.646 177.294 176.870 -0.370 0.000 1.158 162 L CA -0.408 54.230 54.840 -0.337 0.000 0.819 162 L CB 0.955 42.778 42.059 -0.393 0.000 1.112 162 L HN 0.687 nan 8.230 nan 0.000 0.458 163 H N -1.181 117.825 119.070 -0.106 0.000 2.928 163 H HA 0.282 4.838 4.556 -0.000 0.000 0.371 163 H C -0.800 174.512 175.328 -0.027 0.000 1.186 163 H CA -0.936 55.063 56.048 -0.083 0.000 1.134 163 H CB 1.362 31.094 29.762 -0.050 0.000 1.824 163 H HN 0.639 nan 8.280 nan 0.000 0.554 164 D N -0.112 120.245 120.400 -0.070 0.000 2.398 164 D HA 0.088 4.728 4.640 -0.000 0.000 0.264 164 D C 1.581 177.898 176.300 0.028 0.000 1.263 164 D CA -0.145 53.761 54.000 -0.157 0.000 1.037 164 D CB 0.000 40.586 40.800 -0.357 0.000 1.101 164 D HN 0.657 nan 8.370 nan 0.000 0.551 165 G N -1.326 107.484 108.800 0.016 0.000 2.559 165 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 165 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 165 G C 0.920 175.842 174.900 0.038 0.000 1.126 165 G CA 0.224 45.352 45.100 0.047 0.000 0.778 165 G HN 0.301 nan 8.290 nan 0.000 0.543 166 K N -0.232 120.184 120.400 0.026 0.000 2.478 166 K HA 0.271 4.591 4.320 -0.000 0.000 0.205 166 K C 1.304 177.914 176.600 0.016 0.000 1.033 166 K CA 0.228 56.526 56.287 0.018 0.000 1.091 166 K CB 0.876 33.384 32.500 0.014 0.000 0.844 166 K HN 0.275 nan 8.250 nan 0.000 0.507 167 G N 1.563 110.382 108.800 0.031 0.000 2.176 167 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 167 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 167 G C -0.013 174.975 174.900 0.146 0.000 0.979 167 G CA 0.028 45.144 45.100 0.028 0.000 0.641 167 G HN 0.214 nan 8.290 nan 0.000 0.530 168 K N 1.284 121.737 120.400 0.089 0.000 2.276 168 K HA 0.686 5.006 4.320 -0.000 0.000 0.283 168 K C 0.873 177.449 176.600 -0.040 0.000 1.044 168 K CA 0.581 56.892 56.287 0.041 0.000 0.944 168 K CB 1.113 33.589 32.500 -0.040 0.000 1.012 168 K HN 0.719 nan 8.250 nan 0.000 0.472 169 A N 4.008 126.748 122.820 -0.134 0.000 2.540 169 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 169 A C -0.517 176.828 177.584 -0.398 0.000 1.061 169 A CA 0.189 51.929 52.037 -0.495 0.000 0.758 169 A CB -0.208 18.581 19.000 -0.351 0.000 0.991 169 A HN 0.678 nan 8.150 nan 0.000 0.502 170 L N 2.878 123.819 121.223 -0.470 0.000 2.342 170 L HA 0.387 4.727 4.340 -0.000 0.000 0.276 170 L C -0.353 176.408 176.870 -0.181 0.000 0.997 170 L CA -0.226 54.334 54.840 -0.468 0.000 0.838 170 L CB 2.077 43.650 42.059 -0.811 0.000 1.224 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 T N 1.810 116.373 114.554 0.014 0.000 2.786 171 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 171 T C -0.553 174.307 174.700 0.266 0.000 0.992 171 T CA -0.440 61.676 62.100 0.026 0.000 0.954 171 T CB 0.556 69.379 68.868 -0.075 0.000 0.934 171 T HN 0.294 nan 8.240 nan 0.000 0.440 172 Y N 0.781 121.231 120.300 0.250 0.000 2.307 172 Y HA 0.510 5.060 4.550 -0.000 0.000 0.324 172 Y C 0.735 176.629 175.900 -0.011 0.000 1.238 172 Y CA -1.114 57.015 58.100 0.048 0.000 1.280 172 Y CB 0.547 38.978 38.460 -0.047 0.000 1.248 172 Y HN 0.412 nan 8.280 nan 0.000 0.508 173 D N 0.857 121.328 120.400 0.119 0.000 2.240 173 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 173 D C 0.077 176.437 176.300 0.101 0.000 0.963 173 D CA 1.074 55.111 54.000 0.062 0.000 0.863 173 D CB 0.309 41.130 40.800 0.035 0.000 0.973 173 D HN 0.747 nan 8.370 nan 0.000 0.501 174 K N -0.325 120.159 120.400 0.140 0.000 2.555 174 K HA 0.585 4.905 4.320 -0.000 0.000 0.279 174 K C -1.506 175.063 176.600 -0.052 0.000 0.986 174 K CA -0.848 55.468 56.287 0.048 0.000 0.880 174 K CB 2.410 34.854 32.500 -0.094 0.000 1.474 174 K HN -0.072 nan 8.250 nan 0.000 0.433 175 I N 1.214 121.665 120.570 -0.198 0.000 2.619 175 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 175 I C -1.923 173.997 176.117 -0.329 0.000 1.100 175 I CA -0.850 60.278 61.300 -0.288 0.000 1.043 175 I CB 1.643 39.451 38.000 -0.321 0.000 1.239 175 I HN 0.703 nan 8.210 nan 0.000 0.420 176 Y N 5.993 126.263 120.300 -0.050 0.000 2.485 176 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 176 Y C -1.100 174.786 175.900 -0.023 0.000 0.998 176 Y CA -0.541 57.508 58.100 -0.085 0.000 1.059 176 Y CB 1.788 40.147 38.460 -0.170 0.000 1.234 176 Y HN 0.428 nan 8.280 nan 0.000 0.461 177 Y N 2.276 122.578 120.300 0.004 0.000 2.328 177 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 177 Y C -1.494 174.312 175.900 -0.157 0.000 0.958 177 Y CA -1.834 56.225 58.100 -0.068 0.000 1.167 177 Y CB 0.879 39.308 38.460 -0.052 0.000 1.151 177 Y HN 0.339 nan 8.280 nan 0.000 0.470 178 V N 6.613 126.226 119.914 -0.501 0.000 2.311 178 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 178 V C 0.516 176.029 176.094 -0.968 0.000 1.022 178 V CA -0.463 61.368 62.300 -0.781 0.000 0.830 178 V CB 1.027 32.362 31.823 -0.814 0.000 1.012 178 V HN 1.006 nan 8.190 nan 0.000 0.452 179 G N 3.553 111.748 108.800 -1.007 0.000 2.320 179 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 179 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 179 G C -0.440 174.294 174.900 -0.277 0.000 1.126 179 G CA -0.290 44.434 45.100 -0.626 0.000 0.896 179 G HN 0.709 nan 8.290 nan 0.000 0.436 180 E N 1.473 121.599 120.200 -0.124 0.000 2.175 180 E HA 0.426 4.776 4.350 -0.000 0.000 0.278 180 E C -0.731 175.827 176.600 -0.070 0.000 0.969 180 E CA -0.685 55.767 56.400 0.087 0.000 0.796 180 E CB 1.208 31.105 29.700 0.329 0.000 1.104 180 E HN 0.346 nan 8.360 nan 0.000 0.395 181 Q N 3.601 123.290 119.800 -0.185 0.000 2.310 181 Q HA 0.192 4.532 4.340 -0.000 0.000 0.270 181 Q C -1.791 173.923 176.000 -0.477 0.000 1.025 181 Q CA -0.844 54.716 55.803 -0.406 0.000 0.772 181 Q CB 1.307 29.642 28.738 -0.673 0.000 1.253 181 Q HN 0.551 nan 8.270 nan 0.000 0.450 182 D N 3.453 123.630 120.400 -0.371 0.000 2.295 182 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 182 D C -0.791 175.252 176.300 -0.427 0.000 1.154 182 D CA -0.064 53.732 54.000 -0.341 0.000 0.857 182 D CB 0.300 41.010 40.800 -0.151 0.000 1.117 182 D HN 0.211 nan 8.370 nan 0.000 0.468 183 F N 1.167 120.935 119.950 -0.304 0.000 2.492 183 F HA 0.364 4.891 4.527 0.000 0.000 0.327 183 F C -0.385 175.150 175.800 -0.442 0.000 1.079 183 F CA -1.063 56.808 58.000 -0.216 0.000 0.967 183 F CB 1.509 40.394 39.000 -0.191 0.000 1.169 183 F HN 0.191 nan 8.300 nan 0.000 0.472 184 Y N 1.657 122.122 120.300 0.274 0.000 2.749 184 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 184 Y C -0.666 175.340 175.900 0.178 0.000 1.015 184 Y CA -0.953 57.262 58.100 0.192 0.000 1.270 184 Y CB 1.048 39.593 38.460 0.141 0.000 1.097 184 Y HN 0.144 nan 8.280 nan 0.000 0.571 185 V N 4.758 124.821 119.914 0.248 0.000 2.383 185 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 185 V C -2.149 174.158 176.094 0.355 0.000 1.036 185 V CA -2.370 60.059 62.300 0.215 0.000 0.889 185 V CB 1.208 33.001 31.823 -0.050 0.000 0.985 185 V HN 0.419 nan 8.190 nan 0.000 0.459 186 P HA 0.247 nan 4.420 nan 0.000 0.267 186 P C -0.410 177.067 177.300 0.294 0.000 1.200 186 P CA 0.014 63.293 63.100 0.298 0.000 0.772 186 P CB 0.570 32.475 31.700 0.341 0.000 0.855 187 R N 1.361 121.964 120.500 0.172 0.000 2.778 187 R HA 0.383 4.723 4.340 -0.000 0.000 0.277 187 R C 0.024 176.339 176.300 0.025 0.000 0.977 187 R CA -0.806 55.325 56.100 0.051 0.000 0.950 187 R CB 1.000 31.267 30.300 -0.055 0.000 1.165 187 R HN 0.494 nan 8.270 nan 0.000 0.474 188 D N 0.121 120.509 120.400 -0.019 0.000 2.447 188 D HA 0.003 4.643 4.640 -0.000 0.000 0.265 188 D C 0.507 176.789 176.300 -0.030 0.000 1.250 188 D CA -0.434 53.553 54.000 -0.021 0.000 1.046 188 D CB 0.538 41.317 40.800 -0.035 0.000 1.095 188 D HN 0.300 nan 8.370 nan 0.000 0.555 189 E N -0.728 119.458 120.200 -0.023 0.000 2.265 189 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 189 E C 0.838 177.416 176.600 -0.036 0.000 0.996 189 E CA 0.561 56.947 56.400 -0.024 0.000 0.832 189 E CB -0.225 29.465 29.700 -0.016 0.000 0.756 189 E HN 0.393 nan 8.360 nan 0.000 0.491 190 N N -0.033 118.639 118.700 -0.046 0.000 2.461 190 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 190 N C 1.054 176.515 175.510 -0.082 0.000 1.134 190 N CA 0.885 53.901 53.050 -0.056 0.000 0.878 190 N CB 0.562 39.018 38.487 -0.053 0.000 0.972 190 N HN 0.250 nan 8.380 nan 0.000 0.456 191 G N 0.533 109.275 108.800 -0.098 0.000 2.153 191 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 191 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 191 G C -0.025 174.716 174.900 -0.264 0.000 0.994 191 G CA 0.212 45.219 45.100 -0.154 0.000 0.698 191 G HN 0.148 nan 8.290 nan 0.000 0.521 192 K N -0.171 120.103 120.400 -0.211 0.000 2.130 192 K HA 0.453 4.773 4.320 -0.000 0.000 0.268 192 K C 0.240 176.713 176.600 -0.212 0.000 0.983 192 K CA -0.834 55.309 56.287 -0.240 0.000 0.893 192 K CB 0.792 33.228 32.500 -0.107 0.000 1.066 192 K HN 0.266 nan 8.250 nan 0.000 0.450 193 Y N 1.536 121.844 120.300 0.013 0.000 2.511 193 Y HA 0.007 4.557 4.550 -0.000 0.000 0.332 193 Y C 1.091 176.979 175.900 -0.020 0.000 1.177 193 Y CA 0.241 58.356 58.100 0.025 0.000 1.422 193 Y CB 0.519 39.008 38.460 0.049 0.000 1.271 193 Y HN 0.185 nan 8.280 nan 0.000 0.550 194 K N 3.691 124.177 120.400 0.143 0.000 2.185 194 K HA 0.300 4.620 4.320 -0.000 0.000 0.271 194 K C -0.650 175.861 176.600 -0.149 0.000 1.013 194 K CA -0.705 55.528 56.287 -0.090 0.000 0.943 194 K CB 0.841 33.213 32.500 -0.214 0.000 0.998 194 K HN 0.513 nan 8.250 nan 0.000 0.468 195 K N 1.945 122.181 120.400 -0.274 0.000 2.156 195 K HA 0.369 4.689 4.320 -0.000 0.000 0.254 195 K C -1.177 175.218 176.600 -0.343 0.000 0.950 195 K CA -0.680 55.506 56.287 -0.168 0.000 0.849 195 K CB 1.121 33.579 32.500 -0.070 0.000 1.100 195 K HN 0.363 nan 8.250 nan 0.000 0.434 196 Y N 0.244 120.650 120.300 0.178 0.000 2.499 196 Y HA 0.155 4.705 4.550 -0.000 0.000 0.347 196 Y C 1.107 177.155 175.900 0.246 0.000 0.987 196 Y CA -0.745 57.467 58.100 0.188 0.000 1.044 196 Y CB 1.945 40.504 38.460 0.163 0.000 1.245 196 Y HN 0.655 nan 8.280 nan 0.000 0.461 197 E N 1.656 122.013 120.200 0.261 0.000 2.046 197 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 197 E C 0.044 176.703 176.600 0.098 0.000 0.982 197 E CA 1.043 57.543 56.400 0.168 0.000 0.800 197 E CB 0.191 29.951 29.700 0.101 0.000 0.756 197 E HN 0.579 nan 8.360 nan 0.000 0.449 198 A N 0.158 122.963 122.820 -0.026 0.000 2.380 198 A HA 0.396 4.716 4.320 -0.000 0.000 0.315 198 A C -2.196 175.125 177.584 -0.438 0.000 1.101 198 A CA -1.458 50.462 52.037 -0.195 0.000 0.771 198 A CB 0.903 19.866 19.000 -0.060 0.000 1.287 198 A HN -0.178 nan 8.150 nan 0.000 0.436 199 P HA -0.130 nan 4.420 nan 0.000 0.216 199 P C 1.641 178.985 177.300 0.072 0.000 1.153 199 P CA 2.174 65.115 63.100 -0.264 0.000 0.858 199 P CB 0.144 31.810 31.700 -0.057 0.000 0.789 200 G N -0.101 108.734 108.800 0.058 0.000 2.432 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 200 G C 1.044 175.915 174.900 -0.049 0.000 1.135 200 G CA 0.794 45.913 45.100 0.031 0.000 0.767 200 G HN 0.194 nan 8.290 nan 0.000 0.550 201 D N 0.950 121.312 120.400 -0.062 0.000 2.218 201 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 201 D C 2.531 178.679 176.300 -0.253 0.000 0.976 201 D CA 1.088 55.062 54.000 -0.042 0.000 0.853 201 D CB -0.201 40.666 40.800 0.112 0.000 0.939 201 D HN 0.374 nan 8.370 nan 0.000 0.481 202 A N -0.560 121.964 122.820 -0.494 0.000 2.178 202 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 202 A C 1.846 179.196 177.584 -0.390 0.000 1.157 202 A CA -0.034 51.438 52.037 -0.942 0.000 0.780 202 A CB -0.563 17.920 19.000 -0.861 0.000 0.828 202 A HN 0.236 nan 8.150 nan 0.000 0.476 203 Y N 1.241 121.298 120.300 -0.405 0.000 2.053 203 Y HA -0.282 4.268 4.550 0.000 0.000 0.277 203 Y C 2.332 177.974 175.900 -0.430 0.000 1.159 203 Y CA 2.436 60.155 58.100 -0.636 0.000 1.125 203 Y CB 0.064 38.000 38.460 -0.873 0.000 0.969 203 Y HN 0.329 nan 8.280 nan 0.000 0.492 204 E N 0.153 120.216 120.200 -0.227 0.000 2.077 204 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 204 E C 1.858 178.335 176.600 -0.204 0.000 0.989 204 E CA 1.457 57.733 56.400 -0.208 0.000 0.800 204 E CB -0.481 29.192 29.700 -0.045 0.000 0.746 204 E HN 0.599 nan 8.360 nan 0.000 0.452 205 D N 0.085 120.408 120.400 -0.129 0.000 2.144 205 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 205 D C 1.852 178.122 176.300 -0.049 0.000 0.984 205 D CA 1.254 55.236 54.000 -0.031 0.000 0.834 205 D CB -0.292 40.566 40.800 0.097 0.000 0.955 205 D HN 0.140 nan 8.370 nan 0.000 0.465 206 T N 0.241 114.715 114.554 -0.133 0.000 2.812 206 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 206 T C 2.274 176.887 174.700 -0.146 0.000 1.042 206 T CA 0.481 62.546 62.100 -0.059 0.000 1.140 206 T CB -0.238 68.638 68.868 0.015 0.000 0.870 206 T HN -0.043 nan 8.240 nan 0.000 0.445 207 V N 1.816 121.505 119.914 -0.374 0.000 2.324 207 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 207 V C 2.507 178.487 176.094 -0.189 0.000 1.060 207 V CA 1.797 63.879 62.300 -0.364 0.000 1.042 207 V CB -0.568 30.925 31.823 -0.551 0.000 0.650 207 V HN 0.453 nan 8.190 nan 0.000 0.450 208 K N -0.130 120.189 120.400 -0.134 0.000 2.032 208 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 208 K C 2.012 178.605 176.600 -0.011 0.000 1.048 208 K CA 1.938 58.191 56.287 -0.057 0.000 0.927 208 K CB -0.214 32.270 32.500 -0.027 0.000 0.712 208 K HN 0.358 nan 8.250 nan 0.000 0.441 209 V N 1.317 121.250 119.914 0.031 0.000 2.307 209 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 209 V C 2.368 178.525 176.094 0.106 0.000 1.045 209 V CA 1.963 64.338 62.300 0.125 0.000 1.024 209 V CB -0.428 31.531 31.823 0.226 0.000 0.651 209 V HN 0.384 nan 8.190 nan 0.000 0.449 210 M N -0.431 119.121 119.600 -0.080 0.000 2.106 210 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 210 M C 2.377 178.545 176.300 -0.219 0.000 1.068 210 M CA 1.988 57.033 55.300 -0.425 0.000 1.100 210 M CB -0.540 31.797 32.600 -0.439 0.000 1.351 210 M HN 0.190 nan 8.290 nan 0.000 0.404 211 R N -0.298 120.134 120.500 -0.113 0.000 2.237 211 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 211 R C 2.179 178.472 176.300 -0.012 0.000 1.080 211 R CA 1.683 57.745 56.100 -0.063 0.000 0.995 211 R CB -0.714 29.555 30.300 -0.052 0.000 0.875 211 R HN 0.556 nan 8.270 nan 0.000 0.462 212 T N -1.318 113.251 114.554 0.025 0.000 3.072 212 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 212 T C 1.134 175.885 174.700 0.085 0.000 1.127 212 T CA 0.372 62.508 62.100 0.060 0.000 1.107 212 T CB -0.250 68.670 68.868 0.087 0.000 0.910 212 T HN 0.310 nan 8.240 nan 0.000 0.513 213 L N 0.215 121.496 121.223 0.096 0.000 4.179 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.418 213 L C -0.461 176.542 176.870 0.221 0.000 1.168 213 L CA 0.645 55.570 54.840 0.141 0.000 0.972 213 L CB -2.882 39.224 42.059 0.078 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.325 115.043 114.554 0.274 0.000 2.991 214 T HA 0.431 4.781 4.350 -0.000 0.000 0.347 214 T C -2.205 172.571 174.700 0.127 0.000 1.122 214 T CA -1.079 61.121 62.100 0.168 0.000 1.062 214 T CB 1.777 70.706 68.868 0.102 0.000 1.043 214 T HN -0.052 nan 8.240 nan 0.000 0.491 215 P HA 0.120 nan 4.420 nan 0.000 0.269 215 P C 1.147 178.325 177.300 -0.202 0.000 1.209 215 P CA -0.205 62.570 63.100 -0.543 0.000 0.776 215 P CB 0.732 32.079 31.700 -0.589 0.000 0.876 216 T N -1.217 113.265 114.554 -0.121 0.000 3.014 216 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 216 T C 0.266 174.850 174.700 -0.194 0.000 1.078 216 T CA 0.930 63.027 62.100 -0.006 0.000 1.135 216 T CB -0.529 68.478 68.868 0.231 0.000 0.895 216 T HN 0.495 nan 8.240 nan 0.000 0.480 217 H N -0.744 118.247 119.070 -0.132 0.000 2.806 217 H HA 0.710 5.266 4.556 0.000 0.000 0.367 217 H C -1.471 173.764 175.328 -0.155 0.000 1.136 217 H CA -0.864 55.121 56.048 -0.105 0.000 1.178 217 H CB 2.299 32.043 29.762 -0.031 0.000 1.718 217 H HN 0.022 nan 8.280 nan 0.000 0.540 218 V N 3.412 123.277 119.914 -0.082 0.000 2.447 218 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 218 V C -0.604 175.318 176.094 -0.286 0.000 1.021 218 V CA -0.755 61.429 62.300 -0.194 0.000 0.850 218 V CB 1.326 33.021 31.823 -0.213 0.000 1.005 218 V HN 0.678 nan 8.190 nan 0.000 0.426 219 V N 1.257 121.001 119.914 -0.283 0.000 3.040 219 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 219 V C -1.229 174.692 176.094 -0.289 0.000 1.115 219 V CA -0.846 61.262 62.300 -0.321 0.000 0.998 219 V CB 2.463 34.237 31.823 -0.081 0.000 1.042 219 V HN 0.412 nan 8.190 nan 0.000 0.433 220 F N 1.188 121.056 119.950 -0.137 0.000 2.450 220 F HA 0.578 5.105 4.527 -0.000 0.000 0.332 220 F C 1.236 176.928 175.800 -0.180 0.000 1.093 220 F CA -0.799 57.087 58.000 -0.191 0.000 1.003 220 F CB 0.724 39.609 39.000 -0.191 0.000 1.151 220 F HN 0.922 nan 8.300 nan 0.000 0.474 221 N N 1.361 120.051 118.700 -0.017 0.000 2.721 221 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 221 N C 1.006 176.506 175.510 -0.016 0.000 1.072 221 N CA 0.650 53.659 53.050 -0.070 0.000 0.710 221 N CB -0.701 37.728 38.487 -0.095 0.000 0.993 221 N HN 1.179 nan 8.380 nan 0.000 0.547 222 G N -2.041 106.767 108.800 0.014 0.000 2.199 222 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.254 222 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.254 222 G C -0.021 174.949 174.900 0.117 0.000 0.982 222 G CA 0.689 45.849 45.100 0.100 0.000 0.632 222 G HN 1.351 nan 8.290 nan 0.000 0.529 223 A N -1.253 121.591 122.820 0.040 0.000 2.605 223 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 223 A C -0.123 177.439 177.584 -0.037 0.000 1.062 223 A CA 0.098 52.134 52.037 -0.001 0.000 0.682 223 A CB 1.065 20.044 19.000 -0.035 0.000 1.278 223 A HN 1.484 nan 8.150 nan 0.000 0.410 224 V N 1.507 121.401 119.914 -0.033 0.000 2.644 224 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 224 V C 1.756 177.810 176.094 -0.067 0.000 1.053 224 V CA 2.012 64.276 62.300 -0.060 0.000 1.186 224 V CB 0.343 32.155 31.823 -0.017 0.000 0.895 224 V HN 2.485 nan 8.190 nan 0.000 0.490 225 G N 3.723 112.463 108.800 -0.100 0.000 2.166 225 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 225 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 225 G C 1.018 175.863 174.900 -0.091 0.000 0.986 225 G CA 0.637 45.675 45.100 -0.104 0.000 0.683 225 G HN 1.458 nan 8.290 nan 0.000 0.527 226 A N -0.613 122.163 122.820 -0.073 0.000 1.978 226 A HA 0.270 4.590 4.320 -0.000 0.000 0.220 226 A C 1.743 179.278 177.584 -0.083 0.000 1.170 226 A CA 1.553 53.554 52.037 -0.059 0.000 0.636 226 A CB -0.117 18.859 19.000 -0.041 0.000 0.810 226 A HN 0.956 nan 8.150 nan 0.000 0.448 227 L N 1.288 122.447 121.223 -0.106 0.000 3.048 227 L HA 0.259 4.599 4.340 -0.000 0.000 0.234 227 L C 0.199 176.952 176.870 -0.194 0.000 1.318 227 L CA -0.153 54.585 54.840 -0.170 0.000 1.109 227 L CB -0.171 41.758 42.059 -0.217 0.000 1.480 227 L HN 0.426 nan 8.230 nan 0.000 0.495 228 T N -4.045 110.417 114.554 -0.154 0.000 2.838 228 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 228 T C 0.564 175.257 174.700 -0.011 0.000 1.113 228 T CA 0.001 62.024 62.100 -0.127 0.000 1.008 228 T CB 2.419 71.145 68.868 -0.236 0.000 1.259 228 T HN 0.382 nan 8.240 nan 0.000 0.520 229 G N 2.139 110.984 108.800 0.076 0.000 2.583 229 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.292 229 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.292 229 G C 0.514 175.442 174.900 0.046 0.000 1.203 229 G CA 1.117 46.256 45.100 0.066 0.000 0.987 229 G HN 1.361 nan 8.290 nan 0.000 0.554 230 D N 0.511 120.932 120.400 0.036 0.000 2.371 230 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 230 D C 1.594 177.917 176.300 0.038 0.000 0.986 230 D CA 1.377 55.401 54.000 0.039 0.000 0.899 230 D CB -0.009 40.815 40.800 0.039 0.000 0.902 230 D HN 0.399 nan 8.370 nan 0.000 0.530 231 K N 0.320 120.728 120.400 0.012 0.000 2.372 231 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 231 K C 0.476 177.018 176.600 -0.097 0.000 1.022 231 K CA -0.231 56.048 56.287 -0.013 0.000 1.125 231 K CB 0.623 33.110 32.500 -0.021 0.000 0.855 231 K HN 0.200 nan 8.250 nan 0.000 0.524 232 A N 1.462 124.237 122.820 -0.075 0.000 2.531 232 A HA 0.152 4.472 4.320 -0.000 0.000 0.236 232 A C 0.516 177.930 177.584 -0.283 0.000 1.062 232 A CA 0.012 51.964 52.037 -0.141 0.000 0.760 232 A CB -0.010 18.989 19.000 -0.001 0.000 0.995 232 A HN 0.248 nan 8.150 nan 0.000 0.501 233 M N 1.376 120.603 119.600 -0.621 0.000 2.232 233 M HA 0.312 4.792 4.480 -0.000 0.000 0.321 233 M C 0.786 176.832 176.300 -0.422 0.000 1.101 233 M CA 0.600 55.331 55.300 -0.948 0.000 1.181 233 M CB 0.663 32.013 32.600 -2.084 0.000 1.432 233 M HN 0.883 nan 8.290 nan 0.000 0.457 234 T N -0.787 113.749 114.554 -0.031 0.000 2.906 234 T HA 0.929 5.279 4.350 -0.000 0.000 0.295 234 T C -0.881 173.953 174.700 0.223 0.000 1.061 234 T CA -0.858 61.324 62.100 0.135 0.000 1.000 234 T CB 2.058 71.004 68.868 0.131 0.000 1.103 234 T HN 0.880 nan 8.240 nan 0.000 0.486 235 A N 0.678 123.512 122.820 0.023 0.000 2.515 235 A HA 1.021 5.341 4.320 -0.000 0.000 0.299 235 A C -1.272 176.227 177.584 -0.142 0.000 1.179 235 A CA -0.690 51.276 52.037 -0.118 0.000 0.656 235 A CB 0.860 19.566 19.000 -0.491 0.000 1.306 235 A HN 1.873 nan 8.150 nan 0.000 0.459 236 A N -0.599 122.156 122.820 -0.108 0.000 2.454 236 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 236 A C -0.503 177.089 177.584 0.012 0.000 1.079 236 A CA -0.478 51.541 52.037 -0.029 0.000 0.731 236 A CB 0.958 19.966 19.000 0.014 0.000 1.299 236 A HN 1.666 nan 8.150 nan 0.000 0.413 237 V N 1.483 121.431 119.914 0.056 0.000 2.644 237 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 237 V C 1.683 177.812 176.094 0.059 0.000 1.053 237 V CA 2.232 64.585 62.300 0.088 0.000 1.186 237 V CB 0.201 32.071 31.823 0.079 0.000 0.895 237 V HN 2.233 nan 8.190 nan 0.000 0.490 238 G N 3.405 112.234 108.800 0.049 0.000 2.225 238 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 238 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 238 G C 0.218 175.134 174.900 0.027 0.000 0.988 238 G CA 0.335 45.448 45.100 0.021 0.000 0.625 238 G HN 0.785 nan 8.290 nan 0.000 0.527 239 E N 1.155 121.389 120.200 0.058 0.000 2.338 239 E HA 0.470 4.820 4.350 -0.000 0.000 0.272 239 E C 0.177 176.805 176.600 0.046 0.000 1.029 239 E CA -0.376 56.059 56.400 0.060 0.000 0.872 239 E CB 0.296 30.036 29.700 0.067 0.000 1.015 239 E HN 0.342 nan 8.360 nan 0.000 0.417 240 K N 3.011 123.400 120.400 -0.017 0.000 2.234 240 K HA 0.332 4.652 4.320 -0.000 0.000 0.277 240 K C -1.143 175.320 176.600 -0.228 0.000 1.038 240 K CA -0.613 55.562 56.287 -0.188 0.000 0.888 240 K CB 1.641 34.069 32.500 -0.121 0.000 1.091 240 K HN 0.198 nan 8.250 nan 0.000 0.467 241 V N 4.414 124.153 119.914 -0.293 0.000 2.540 241 V HA 0.293 4.413 4.120 -0.000 0.000 0.302 241 V C -0.823 175.112 176.094 -0.265 0.000 1.035 241 V CA -1.037 61.187 62.300 -0.127 0.000 0.873 241 V CB 1.670 33.610 31.823 0.196 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.327 127.401 121.223 -0.249 0.000 2.282 242 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 242 L C -0.522 176.328 176.870 -0.034 0.000 1.033 242 L CA 0.255 54.989 54.840 -0.178 0.000 0.807 242 L CB 0.993 42.783 42.059 -0.448 0.000 1.209 242 L HN 0.544 nan 8.230 nan 0.000 0.423 243 I N 6.100 126.727 120.570 0.095 0.000 2.359 243 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 243 I C -0.557 175.685 176.117 0.208 0.000 1.018 243 I CA -0.761 60.624 61.300 0.142 0.000 1.173 243 I CB 1.488 39.551 38.000 0.105 0.000 1.326 243 I HN 0.225 nan 8.210 nan 0.000 0.462 244 V N 5.758 125.782 119.914 0.182 0.000 2.546 244 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 244 V C -0.371 175.920 176.094 0.329 0.000 1.050 244 V CA -0.325 62.119 62.300 0.241 0.000 0.981 244 V CB 1.115 33.032 31.823 0.157 0.000 0.990 244 V HN 0.646 nan 8.190 nan 0.000 0.474 245 H N 2.606 121.822 119.070 0.244 0.000 2.667 245 H HA 0.647 5.203 4.556 0.000 0.000 0.353 245 H C -0.303 175.127 175.328 0.171 0.000 1.072 245 H CA -0.206 55.954 56.048 0.187 0.000 1.214 245 H CB 1.587 31.481 29.762 0.220 0.000 1.600 245 H HN 0.801 nan 8.280 nan 0.000 0.527 246 S N 4.523 120.403 115.700 0.300 0.000 2.599 246 S HA 0.480 4.950 4.470 -0.000 0.000 0.294 246 S C -1.124 173.578 174.600 0.171 0.000 1.094 246 S CA -0.938 57.402 58.200 0.233 0.000 0.931 246 S CB 2.466 65.792 63.200 0.211 0.000 1.093 246 S HN 0.616 nan 8.310 nan 0.000 0.488 247 Q N 0.503 120.359 119.800 0.092 0.000 2.406 247 Q HA 0.477 4.817 4.340 -0.000 0.000 0.244 247 Q C 0.047 176.043 176.000 -0.006 0.000 0.884 247 Q CA -0.312 55.511 55.803 0.034 0.000 0.813 247 Q CB 1.601 30.358 28.738 0.032 0.000 1.368 247 Q HN 0.976 nan 8.270 nan 0.000 0.439 248 A N 3.062 125.857 122.820 -0.042 0.000 2.119 248 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 248 A C 1.211 178.740 177.584 -0.092 0.000 1.152 248 A CA 1.599 53.587 52.037 -0.081 0.000 0.708 248 A CB 0.145 19.068 19.000 -0.129 0.000 0.805 248 A HN 0.613 nan 8.150 nan 0.000 0.460 249 N N -1.796 116.872 118.700 -0.053 0.000 2.266 249 N HA 0.145 4.885 4.740 -0.000 0.000 0.217 249 N C 0.179 175.693 175.510 0.008 0.000 1.211 249 N CA 0.044 53.076 53.050 -0.029 0.000 0.881 249 N CB 0.514 38.996 38.487 -0.009 0.000 1.153 249 N HN 0.341 nan 8.380 nan 0.000 0.489 250 R N 0.143 120.645 120.500 0.003 0.000 2.668 250 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 250 R C -1.534 174.747 176.300 -0.031 0.000 1.019 250 R CA -0.639 55.470 56.100 0.015 0.000 0.894 250 R CB 0.918 31.244 30.300 0.045 0.000 1.228 250 R HN 0.009 nan 8.270 nan 0.000 0.460 251 D N 1.222 121.601 120.400 -0.034 0.000 2.449 251 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 251 D C -0.171 176.023 176.300 -0.177 0.000 1.149 251 D CA 0.841 54.745 54.000 -0.160 0.000 0.878 251 D CB 1.395 42.196 40.800 0.001 0.000 1.198 251 D HN 0.421 nan 8.370 nan 0.000 0.446 252 T N -0.353 113.986 114.554 -0.359 0.000 2.864 252 T HA 0.588 4.938 4.350 -0.000 0.000 0.299 252 T C -1.382 173.107 174.700 -0.351 0.000 1.166 252 T CA -1.000 60.943 62.100 -0.261 0.000 1.007 252 T CB 1.020 69.782 68.868 -0.177 0.000 1.219 252 T HN 0.517 nan 8.240 nan 0.000 0.506 253 R N 1.990 122.354 120.500 -0.227 0.000 2.639 253 R HA 0.404 4.744 4.340 -0.000 0.000 0.273 253 R C -3.195 172.867 176.300 -0.396 0.000 1.732 253 R CA -1.763 54.232 56.100 -0.176 0.000 1.586 253 R CB 0.688 31.032 30.300 0.073 0.000 1.263 253 R HN 0.307 nan 8.270 nan 0.000 0.615 254 P HA 0.027 nan 4.420 nan 0.000 0.268 254 P C -1.110 175.424 177.300 -1.277 0.000 1.205 254 P CA 0.161 62.607 63.100 -1.090 0.000 0.771 254 P CB 0.454 31.384 31.700 -1.283 0.000 0.858 255 H N 1.521 120.000 119.070 -0.985 0.000 2.947 255 H HA 0.496 5.052 4.556 -0.000 0.000 0.354 255 H C -1.632 173.519 175.328 -0.295 0.000 1.085 255 H CA -0.929 54.755 56.048 -0.607 0.000 1.253 255 H CB 0.816 30.484 29.762 -0.157 0.000 1.757 255 H HN 0.180 nan 8.280 nan 0.000 0.523 256 L N 6.579 127.657 121.223 -0.242 0.000 2.270 256 L HA 0.338 4.678 4.340 -0.000 0.000 0.286 256 L C -0.960 175.991 176.870 0.134 0.000 1.059 256 L CA -0.383 54.529 54.840 0.121 0.000 0.839 256 L CB 0.063 42.150 42.059 0.047 0.000 1.221 256 L HN 0.596 nan 8.230 nan 0.000 0.431 257 I N 6.482 127.312 120.570 0.433 0.000 2.505 257 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 257 I C 1.406 177.675 176.117 0.254 0.000 1.104 257 I CA 0.930 62.474 61.300 0.407 0.000 1.387 257 I CB -0.100 38.097 38.000 0.329 0.000 1.404 257 I HN 0.915 nan 8.210 nan 0.000 0.528 258 G N 4.654 113.534 108.800 0.134 0.000 2.213 258 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 258 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 258 G C 0.413 175.384 174.900 0.119 0.000 0.992 258 G CA -0.131 44.977 45.100 0.014 0.000 0.632 258 G HN 0.945 nan 8.290 nan 0.000 0.511 259 G N -1.294 107.495 108.800 -0.018 0.000 3.257 259 G HA2 0.764 4.724 3.960 -0.000 0.000 0.205 259 G HA3 0.764 4.724 3.960 -0.000 0.000 0.205 259 G C -0.844 173.459 174.900 -0.995 0.000 1.234 259 G CA -0.149 44.714 45.100 -0.396 0.000 0.918 259 G HN 0.624 nan 8.290 nan 0.000 0.602 260 H N -2.556 115.999 119.070 -0.858 0.000 2.960 260 H HA 0.551 5.107 4.556 0.000 0.000 0.323 260 H C -0.100 174.920 175.328 -0.514 0.000 1.326 260 H CA -0.207 55.575 56.048 -0.445 0.000 1.124 260 H CB 1.735 31.395 29.762 -0.170 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.239 108.942 108.800 -0.162 0.000 2.504 261 G HA2 0.139 4.099 3.960 -0.000 0.000 0.326 261 G HA3 0.139 4.099 3.960 -0.000 0.000 0.326 261 G C -0.215 174.529 174.900 -0.260 0.000 1.073 261 G CA -0.372 44.435 45.100 -0.488 0.000 1.030 261 G HN 0.582 nan 8.290 nan 0.000 0.448 262 D N 1.203 121.566 120.400 -0.062 0.000 2.117 262 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 262 D C -0.111 175.771 176.300 -0.696 0.000 0.987 262 D CA 1.558 55.399 54.000 -0.264 0.000 0.829 262 D CB 0.111 40.840 40.800 -0.119 0.000 0.961 262 D HN 0.511 nan 8.370 nan 0.000 0.460 263 Y N -0.814 119.371 120.300 -0.193 0.000 2.373 263 Y HA 0.461 5.011 4.550 -0.000 0.000 0.336 263 Y C -0.484 175.074 175.900 -0.569 0.000 0.979 263 Y CA -0.921 56.905 58.100 -0.457 0.000 1.080 263 Y CB 2.282 40.367 38.460 -0.625 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.801 122.405 119.914 -0.517 0.000 2.443 264 V HA 0.217 4.337 4.120 -0.000 0.000 0.293 264 V C -0.926 174.948 176.094 -0.367 0.000 1.021 264 V CA -1.111 60.902 62.300 -0.478 0.000 0.848 264 V CB 1.434 32.871 31.823 -0.642 0.000 0.998 264 V HN 0.781 nan 8.190 nan 0.000 0.424 265 W N 4.122 125.428 121.300 0.010 0.000 2.072 265 W HA 0.327 4.987 4.660 0.000 0.000 0.413 265 W C 1.113 177.634 176.519 0.004 0.000 0.865 265 W CA -0.269 57.102 57.345 0.042 0.000 1.579 265 W CB 0.555 30.081 29.460 0.110 0.000 1.720 265 W HN 0.827 nan 8.180 nan 0.000 0.301 266 A N 1.756 124.657 122.820 0.135 0.000 1.972 266 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 266 A C 2.105 179.775 177.584 0.144 0.000 1.169 266 A CA 2.281 54.416 52.037 0.163 0.000 0.635 266 A CB -0.585 18.519 19.000 0.174 0.000 0.810 266 A HN 0.469 nan 8.150 nan 0.000 0.446 267 T N -4.496 110.125 114.554 0.112 0.000 3.113 267 T HA 0.362 4.712 4.350 -0.000 0.000 0.256 267 T C 1.472 176.147 174.700 -0.042 0.000 1.131 267 T CA 1.126 63.256 62.100 0.050 0.000 1.074 267 T CB -0.124 68.771 68.868 0.045 0.000 0.944 267 T HN 1.691 nan 8.240 nan 0.000 0.516 268 G N 1.453 110.237 108.800 -0.025 0.000 2.184 268 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 268 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 268 G C -0.077 174.481 174.900 -0.570 0.000 0.975 268 G CA 0.156 45.116 45.100 -0.233 0.000 0.642 268 G HN 0.611 nan 8.290 nan 0.000 0.536 269 K N -0.007 120.186 120.400 -0.344 0.000 2.265 269 K HA 0.563 4.883 4.320 -0.000 0.000 0.267 269 K C 0.680 177.185 176.600 -0.158 0.000 0.994 269 K CA -1.113 54.939 56.287 -0.391 0.000 0.860 269 K CB 0.812 33.198 32.500 -0.190 0.000 1.099 269 K HN 0.144 nan 8.250 nan 0.000 0.448 270 F N 0.660 120.539 119.950 -0.119 0.000 2.407 270 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 270 F C 1.425 177.269 175.800 0.072 0.000 1.097 270 F CA 0.273 58.171 58.000 -0.171 0.000 1.422 270 F CB 0.169 38.979 39.000 -0.317 0.000 1.067 270 F HN 0.421 nan 8.300 nan 0.000 0.539 271 N N -0.369 118.461 118.700 0.218 0.000 2.515 271 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 271 N C 0.101 175.713 175.510 0.170 0.000 1.109 271 N CA 0.573 53.728 53.050 0.175 0.000 0.903 271 N CB -0.204 38.356 38.487 0.121 0.000 0.969 271 N HN -0.002 nan 8.380 nan 0.000 0.450 272 T N 3.082 117.757 114.554 0.201 0.000 2.733 272 T HA 0.304 4.654 4.350 -0.000 0.000 0.294 272 T C -2.490 172.360 174.700 0.251 0.000 0.956 272 T CA -1.339 60.868 62.100 0.179 0.000 0.987 272 T CB 1.809 70.761 68.868 0.139 0.000 0.920 272 T HN -0.051 nan 8.240 nan 0.000 0.470 273 P HA 0.140 nan 4.420 nan 0.000 0.266 273 P C -2.319 174.982 177.300 0.001 0.000 1.195 273 P CA -1.066 62.105 63.100 0.117 0.000 0.768 273 P CB -0.226 31.510 31.700 0.060 0.000 0.838 274 P HA 0.135 nan 4.420 nan 0.000 0.274 274 P C -0.557 176.588 177.300 -0.258 0.000 1.231 274 P CA -0.053 62.743 63.100 -0.507 0.000 0.790 274 P CB 0.727 31.715 31.700 -1.187 0.000 0.951 275 D N 0.032 120.296 120.400 -0.226 0.000 2.357 275 D HA 0.264 4.904 4.640 -0.000 0.000 0.242 275 D C 0.193 176.359 176.300 -0.225 0.000 1.153 275 D CA 0.108 54.012 54.000 -0.160 0.000 0.918 275 D CB 0.853 41.593 40.800 -0.100 0.000 1.181 275 D HN 0.193 nan 8.370 nan 0.000 0.435 276 V N -2.527 117.269 119.914 -0.197 0.000 3.001 276 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 276 V C -0.436 175.521 176.094 -0.230 0.000 1.099 276 V CA -0.981 61.148 62.300 -0.286 0.000 0.989 276 V CB 2.079 33.724 31.823 -0.297 0.000 1.040 276 V HN 0.507 nan 8.190 nan 0.000 0.434 277 D N 0.098 120.332 120.400 -0.275 0.000 2.837 277 D HA -0.137 4.503 4.640 -0.000 0.000 0.230 277 D C 0.216 176.455 176.300 -0.102 0.000 1.152 277 D CA 1.037 54.911 54.000 -0.210 0.000 0.736 277 D CB -0.681 40.000 40.800 -0.198 0.000 1.084 277 D HN 0.799 nan 8.370 nan 0.000 0.429 278 Q N 0.174 119.930 119.800 -0.072 0.000 2.332 278 Q HA 0.099 4.439 4.340 -0.000 0.000 0.263 278 Q C 1.785 177.919 176.000 0.223 0.000 0.979 278 Q CA 0.294 56.138 55.803 0.068 0.000 0.885 278 Q CB 0.929 29.698 28.738 0.050 0.000 1.218 278 Q HN 0.600 nan 8.270 nan 0.000 0.405 279 E N 0.987 121.326 120.200 0.231 0.000 2.057 279 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 279 E C -0.308 176.381 176.600 0.148 0.000 0.969 279 E CA 0.615 57.129 56.400 0.191 0.000 0.812 279 E CB 0.336 30.155 29.700 0.198 0.000 0.777 279 E HN 0.368 nan 8.360 nan 0.000 0.455 280 T N 1.033 115.729 114.554 0.237 0.000 2.991 280 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 280 T C -1.449 173.405 174.700 0.256 0.000 1.015 280 T CA -0.864 61.298 62.100 0.103 0.000 1.007 280 T CB 0.891 69.778 68.868 0.033 0.000 1.034 280 T HN 0.370 nan 8.240 nan 0.000 0.446 281 W N 2.078 123.406 121.300 0.046 0.000 2.703 281 W HA 0.874 5.534 4.660 -0.000 0.000 0.359 281 W C -1.268 175.328 176.519 0.129 0.000 1.168 281 W CA -1.467 55.922 57.345 0.072 0.000 1.177 281 W CB 0.700 30.187 29.460 0.045 0.000 1.434 281 W HN 0.519 nan 8.180 nan 0.000 0.618 282 F N 2.064 122.126 119.950 0.186 0.000 2.539 282 F HA 0.628 5.155 4.527 0.000 0.000 0.318 282 F C -1.226 174.625 175.800 0.084 0.000 1.135 282 F CA -1.606 56.428 58.000 0.057 0.000 0.915 282 F CB 0.983 40.009 39.000 0.044 0.000 1.176 282 F HN 0.256 nan 8.300 nan 0.000 0.440 283 I N 8.451 128.653 120.570 -0.613 0.000 2.410 283 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 283 I C -2.340 173.379 176.117 -0.663 0.000 1.009 283 I CA -2.096 58.960 61.300 -0.406 0.000 1.111 283 I CB 1.975 39.864 38.000 -0.184 0.000 1.262 283 I HN 0.373 nan 8.210 nan 0.000 0.443 284 P HA 0.125 nan 4.420 nan 0.000 0.277 284 P C 0.173 177.401 177.300 -0.121 0.000 1.240 284 P CA -0.155 62.791 63.100 -0.258 0.000 0.798 284 P CB 0.758 32.480 31.700 0.036 0.000 0.979 285 G N 0.398 109.158 108.800 -0.067 0.000 2.265 285 G HA2 0.275 4.235 3.960 -0.000 0.000 0.240 285 G HA3 0.275 4.235 3.960 -0.000 0.000 0.240 285 G C 1.001 175.920 174.900 0.032 0.000 1.270 285 G CA 0.393 45.484 45.100 -0.015 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.227 108.604 108.800 0.053 0.000 2.131 286 G HA2 0.293 4.253 3.960 -0.000 0.000 0.223 286 G HA3 0.293 4.253 3.960 -0.000 0.000 0.223 286 G C 0.290 175.331 174.900 0.235 0.000 0.990 286 G CA 0.664 45.867 45.100 0.172 0.000 0.671 286 G HN 2.132 nan 8.290 nan 0.000 0.521 287 A N -1.265 121.622 122.820 0.112 0.000 2.594 287 A HA 1.107 5.427 4.320 -0.000 0.000 0.291 287 A C -0.103 177.512 177.584 0.051 0.000 1.105 287 A CA 0.255 52.350 52.037 0.098 0.000 0.694 287 A CB 1.262 20.293 19.000 0.052 0.000 1.291 287 A HN 2.082 nan 8.150 nan 0.000 0.410 288 A N -0.391 122.442 122.820 0.022 0.000 2.356 288 A HA 0.928 5.248 4.320 -0.000 0.000 0.323 288 A C 0.184 177.777 177.584 0.016 0.000 1.119 288 A CA -0.067 51.991 52.037 0.035 0.000 0.790 288 A CB 1.462 20.460 19.000 -0.003 0.000 1.273 288 A HN 2.166 nan 8.150 nan 0.000 0.452 289 G N -1.088 107.781 108.800 0.115 0.000 2.658 289 G HA2 0.820 4.780 3.960 -0.000 0.000 0.292 289 G HA3 0.820 4.780 3.960 -0.000 0.000 0.292 289 G C -0.880 174.163 174.900 0.239 0.000 1.320 289 G CA -0.098 45.100 45.100 0.164 0.000 0.933 289 G HN 1.791 nan 8.290 nan 0.000 0.476 290 A N -0.983 122.016 122.820 0.297 0.000 2.488 290 A HA 0.909 5.229 4.320 -0.000 0.000 0.298 290 A C -0.466 177.344 177.584 0.377 0.000 1.044 290 A CA 0.006 52.263 52.037 0.366 0.000 0.693 290 A CB 1.577 20.807 19.000 0.384 0.000 1.272 290 A HN 2.133 nan 8.150 nan 0.000 0.402 291 A N 1.213 124.187 122.820 0.256 0.000 2.355 291 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 291 A C -1.351 176.370 177.584 0.227 0.000 1.094 291 A CA -0.402 51.641 52.037 0.010 0.000 0.764 291 A CB 0.839 19.614 19.000 -0.375 0.000 1.230 291 A HN 1.469 nan 8.150 nan 0.000 0.448 292 F N 2.475 122.488 119.950 0.104 0.000 2.444 292 F HA 0.680 5.207 4.527 0.000 0.000 0.342 292 F C -1.265 174.634 175.800 0.164 0.000 1.121 292 F CA -0.644 57.482 58.000 0.211 0.000 0.997 292 F CB 1.316 40.529 39.000 0.355 0.000 1.130 292 F HN 0.588 nan 8.300 nan 0.000 0.454 293 Y N 3.578 123.795 120.300 -0.138 0.000 2.470 293 Y HA 0.467 5.017 4.550 -0.000 0.000 0.341 293 Y C -1.013 174.719 175.900 -0.279 0.000 1.021 293 Y CA -1.036 56.946 58.100 -0.196 0.000 1.025 293 Y CB 2.020 40.228 38.460 -0.421 0.000 1.266 293 Y HN 0.519 nan 8.280 nan 0.000 0.448 294 T N 7.123 121.234 114.554 -0.737 0.000 2.753 294 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 294 T C -0.587 173.493 174.700 -1.032 0.000 0.981 294 T CA -0.239 61.504 62.100 -0.596 0.000 0.956 294 T CB -0.388 68.335 68.868 -0.242 0.000 0.936 294 T HN 0.361 nan 8.240 nan 0.000 0.463 295 F N 2.649 122.245 119.950 -0.590 0.000 2.563 295 F HA 0.125 4.652 4.527 0.000 0.000 0.363 295 F C 1.793 177.463 175.800 -0.216 0.000 1.123 295 F CA 0.244 58.016 58.000 -0.381 0.000 1.307 295 F CB 0.792 39.677 39.000 -0.190 0.000 1.115 295 F HN 0.476 nan 8.300 nan 0.000 0.592 296 Q N 1.022 120.869 119.800 0.080 0.000 2.211 296 Q HA 0.172 4.512 4.340 -0.000 0.000 0.242 296 Q C -0.348 175.685 176.000 0.055 0.000 0.825 296 Q CA 0.264 56.087 55.803 0.034 0.000 0.951 296 Q CB 1.208 29.935 28.738 -0.018 0.000 1.130 296 Q HN 0.604 nan 8.270 nan 0.000 0.496 297 Q N 1.173 121.096 119.800 0.205 0.000 2.372 297 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 297 Q C -2.506 173.723 176.000 0.382 0.000 1.078 297 Q CA -1.780 54.110 55.803 0.145 0.000 0.806 297 Q CB 2.980 31.728 28.738 0.016 0.000 1.332 297 Q HN -0.018 nan 8.270 nan 0.000 0.435 298 P HA 0.529 nan 4.420 nan 0.000 0.276 298 P C 0.073 177.622 177.300 0.416 0.000 1.261 298 P CA 0.297 63.611 63.100 0.358 0.000 0.800 298 P CB 1.093 32.971 31.700 0.296 0.000 1.066 299 G N -0.269 108.726 108.800 0.326 0.000 2.352 299 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.324 299 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.324 299 G C -1.378 173.687 174.900 0.275 0.000 1.249 299 G CA -0.752 44.488 45.100 0.233 0.000 1.053 299 G HN 0.459 nan 8.290 nan 0.000 0.492 300 I N 0.846 121.508 120.570 0.155 0.000 2.396 300 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 300 I C -0.257 175.969 176.117 0.182 0.000 0.999 300 I CA -0.874 60.537 61.300 0.185 0.000 1.310 300 I CB 0.516 38.530 38.000 0.023 0.000 1.404 300 I HN 0.422 nan 8.210 nan 0.000 0.496 301 Y N 3.283 123.722 120.300 0.231 0.000 2.509 301 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 301 Y C 0.381 176.490 175.900 0.347 0.000 1.038 301 Y CA -1.172 57.107 58.100 0.297 0.000 1.089 301 Y CB 1.785 40.479 38.460 0.390 0.000 1.241 301 Y HN 0.619 nan 8.280 nan 0.000 0.468 302 A N 2.056 125.172 122.820 0.494 0.000 2.317 302 A HA 0.591 4.911 4.320 -0.000 0.000 0.327 302 A C -2.042 175.871 177.584 0.548 0.000 1.178 302 A CA -0.580 51.781 52.037 0.540 0.000 0.817 302 A CB 0.335 19.619 19.000 0.473 0.000 1.189 302 A HN 0.694 nan 8.150 nan 0.000 0.489 303 Y N 3.021 123.561 120.300 0.400 0.000 2.328 303 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 303 Y C -0.378 175.685 175.900 0.273 0.000 0.958 303 Y CA -0.684 57.606 58.100 0.316 0.000 1.167 303 Y CB 1.550 40.222 38.460 0.353 0.000 1.151 303 Y HN 0.860 nan 8.280 nan 0.000 0.470 304 V N 3.224 122.998 119.914 -0.234 0.000 3.078 304 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 304 V C -0.935 175.031 176.094 -0.212 0.000 1.138 304 V CA -1.211 61.003 62.300 -0.143 0.000 1.007 304 V CB 1.951 33.607 31.823 -0.279 0.000 1.045 304 V HN 0.834 nan 8.190 nan 0.000 0.432 305 N N 1.699 120.358 118.700 -0.070 0.000 2.420 305 N HA 0.101 4.841 4.740 -0.000 0.000 0.262 305 N C 0.313 175.726 175.510 -0.162 0.000 1.144 305 N CA 0.159 53.136 53.050 -0.121 0.000 0.952 305 N CB 0.275 38.714 38.487 -0.081 0.000 1.081 305 N HN 0.963 nan 8.380 nan 0.000 0.480 306 H N 3.231 122.188 119.070 -0.188 0.000 2.645 306 H HA 0.055 4.611 4.556 0.000 0.000 0.300 306 H C -0.341 174.929 175.328 -0.096 0.000 1.065 306 H CA -0.029 55.926 56.048 -0.154 0.000 1.173 306 H CB -0.150 29.508 29.762 -0.173 0.000 1.383 306 H HN 0.526 nan 8.280 nan 0.000 0.566 307 N N 1.483 120.182 118.700 -0.003 0.000 2.415 307 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 307 N C 1.097 176.551 175.510 -0.093 0.000 1.078 307 N CA -0.166 52.878 53.050 -0.010 0.000 0.942 307 N CB 0.471 38.952 38.487 -0.009 0.000 1.140 307 N HN 0.348 nan 8.380 nan 0.000 0.501 308 L N 3.861 125.033 121.223 -0.085 0.000 2.275 308 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 308 L C 1.941 178.817 176.870 0.009 0.000 1.119 308 L CA 0.757 55.556 54.840 -0.068 0.000 0.790 308 L CB -0.119 41.935 42.059 -0.007 0.000 0.919 308 L HN 0.587 nan 8.230 nan 0.000 0.443 309 I N -0.273 120.290 120.570 -0.013 0.000 2.202 309 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 309 I C 2.407 178.483 176.117 -0.069 0.000 1.091 309 I CA 1.349 62.640 61.300 -0.016 0.000 1.368 309 I CB -0.341 37.649 38.000 -0.017 0.000 1.058 309 I HN 0.264 nan 8.210 nan 0.000 0.410 310 E N 1.128 121.265 120.200 -0.105 0.000 2.077 310 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 310 E C 2.362 178.809 176.600 -0.255 0.000 0.989 310 E CA 1.343 57.649 56.400 -0.157 0.000 0.800 310 E CB -0.194 29.423 29.700 -0.138 0.000 0.746 310 E HN 0.535 nan 8.360 nan 0.000 0.452 311 A N 0.541 123.159 122.820 -0.336 0.000 1.855 311 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 311 A C 1.756 178.952 177.584 -0.647 0.000 1.191 311 A CA 1.206 52.875 52.037 -0.615 0.000 0.613 311 A CB -0.491 17.970 19.000 -0.898 0.000 0.829 311 A HN 0.212 nan 8.150 nan 0.000 0.442 312 F N -1.419 118.457 119.950 -0.123 0.000 2.717 312 F HA 0.180 4.707 4.527 -0.000 0.000 0.297 312 F C 2.308 178.058 175.800 -0.083 0.000 1.113 312 F CA 0.215 58.160 58.000 -0.092 0.000 1.319 312 F CB 0.514 39.466 39.000 -0.079 0.000 1.097 312 F HN 0.109 nan 8.300 nan 0.000 0.595 313 E N 0.136 120.359 120.200 0.039 0.000 2.206 313 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 313 E C 2.033 178.588 176.600 -0.076 0.000 0.935 313 E CA 0.662 57.056 56.400 -0.010 0.000 0.875 313 E CB 0.179 29.870 29.700 -0.016 0.000 0.841 313 E HN 0.362 nan 8.360 nan 0.000 0.477 314 L N -0.837 120.314 121.223 -0.121 0.000 2.554 314 L HA 0.281 4.621 4.340 -0.000 0.000 0.225 314 L C 1.317 178.080 176.870 -0.177 0.000 1.104 314 L CA 0.644 55.385 54.840 -0.165 0.000 0.866 314 L CB 0.413 42.377 42.059 -0.159 0.000 1.047 314 L HN 0.254 nan 8.230 nan 0.000 0.468 315 G N 0.004 108.677 108.800 -0.212 0.000 2.205 315 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.180 315 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.180 315 G C 0.438 175.068 174.900 -0.452 0.000 1.004 315 G CA -0.142 44.812 45.100 -0.244 0.000 0.670 315 G HN 0.293 nan 8.290 nan 0.000 0.496 316 A N 0.263 122.736 122.820 -0.578 0.000 3.118 316 A HA 0.849 5.169 4.320 -0.000 0.000 0.256 316 A C 0.672 177.741 177.584 -0.857 0.000 1.667 316 A CA 1.123 52.550 52.037 -1.016 0.000 1.338 316 A CB -0.644 17.915 19.000 -0.736 0.000 1.127 316 A HN 2.011 nan 8.150 nan 0.000 0.634 317 A N 0.371 122.824 122.820 -0.613 0.000 2.427 317 A HA 0.810 5.130 4.320 -0.000 0.000 0.298 317 A C -0.185 177.419 177.584 0.033 0.000 1.036 317 A CA 0.183 52.102 52.037 -0.196 0.000 0.701 317 A CB 1.045 19.825 19.000 -0.367 0.000 1.250 317 A HN 1.612 nan 8.150 nan 0.000 0.412 318 A N 1.709 124.711 122.820 0.304 0.000 2.346 318 A HA 0.894 5.214 4.320 -0.000 0.000 0.313 318 A C -0.617 177.079 177.584 0.188 0.000 1.140 318 A CA -0.561 51.560 52.037 0.141 0.000 0.826 318 A CB 0.883 19.996 19.000 0.187 0.000 1.332 318 A HN 0.965 nan 8.150 nan 0.000 0.457 319 H N -1.156 117.960 119.070 0.077 0.000 2.569 319 H HA 0.580 5.136 4.556 -0.000 0.000 0.357 319 H C -1.630 173.690 175.328 -0.014 0.000 1.153 319 H CA -0.432 55.697 56.048 0.135 0.000 1.193 319 H CB 1.888 31.720 29.762 0.116 0.000 1.602 319 H HN 0.522 nan 8.280 nan 0.000 0.523 320 F N 1.242 121.344 119.950 0.252 0.000 2.480 320 F HA 0.364 4.891 4.527 0.000 0.000 0.329 320 F C -0.060 175.817 175.800 0.129 0.000 1.091 320 F CA -0.798 57.257 58.000 0.091 0.000 0.972 320 F CB 1.578 40.578 39.000 0.001 0.000 1.150 320 F HN 0.241 nan 8.300 nan 0.000 0.467 321 K N 2.710 123.236 120.400 0.210 0.000 2.235 321 K HA 0.661 4.981 4.320 -0.000 0.000 0.266 321 K C -1.427 175.238 176.600 0.109 0.000 0.980 321 K CA -0.685 55.702 56.287 0.167 0.000 0.849 321 K CB 2.106 34.670 32.500 0.107 0.000 1.098 321 K HN 0.294 nan 8.250 nan 0.000 0.445 322 V N 2.695 122.683 119.914 0.122 0.000 2.444 322 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 322 V C 0.182 176.330 176.094 0.091 0.000 1.022 322 V CA -0.933 61.380 62.300 0.022 0.000 0.850 322 V CB 1.576 33.370 31.823 -0.047 0.000 0.992 322 V HN 0.938 nan 8.190 nan 0.000 0.426 323 T N 1.408 115.995 114.554 0.055 0.000 2.874 323 T HA 0.870 5.220 4.350 -0.000 0.000 0.281 323 T C 0.353 175.107 174.700 0.089 0.000 0.994 323 T CA 0.237 62.382 62.100 0.076 0.000 1.015 323 T CB 1.704 70.606 68.868 0.057 0.000 1.028 323 T HN 1.824 nan 8.240 nan 0.000 0.523 324 G N 0.578 109.438 108.800 0.100 0.000 2.347 324 G HA2 0.168 4.128 3.960 -0.000 0.000 0.341 324 G HA3 0.168 4.128 3.960 -0.000 0.000 0.341 324 G C -1.574 173.405 174.900 0.132 0.000 1.287 324 G CA -1.086 44.075 45.100 0.101 0.000 0.984 324 G HN 0.879 nan 8.290 nan 0.000 0.526 325 E N 0.005 120.276 120.200 0.119 0.000 2.249 325 E HA 0.271 4.621 4.350 -0.000 0.000 0.280 325 E C -0.030 176.679 176.600 0.182 0.000 1.016 325 E CA -0.672 55.813 56.400 0.142 0.000 0.830 325 E CB 1.634 31.390 29.700 0.094 0.000 1.081 325 E HN 0.508 nan 8.360 nan 0.000 0.395 326 W N 3.926 125.260 121.300 0.057 0.000 2.181 326 W HA 0.047 4.707 4.660 -0.000 0.000 0.335 326 W C -0.366 176.187 176.519 0.056 0.000 1.310 326 W CA -0.008 57.373 57.345 0.060 0.000 1.226 326 W CB 0.761 30.250 29.460 0.048 0.000 1.155 326 W HN 0.445 nan 8.180 nan 0.000 0.565 327 N N 4.493 122.732 118.700 -0.768 0.000 2.558 327 N HA 0.030 4.770 4.740 -0.000 0.000 0.242 327 N C 0.282 175.470 175.510 -0.537 0.000 0.979 327 N CA -0.068 52.693 53.050 -0.482 0.000 0.931 327 N CB 0.525 38.793 38.487 -0.365 0.000 1.122 327 N HN 0.381 nan 8.380 nan 0.000 0.508 328 D N 1.427 121.767 120.400 -0.101 0.000 2.312 328 D HA -0.133 4.507 4.640 -0.000 0.000 0.211 328 D C 0.781 177.107 176.300 0.044 0.000 0.964 328 D CA 0.589 54.658 54.000 0.114 0.000 0.877 328 D CB 0.477 41.411 40.800 0.224 0.000 0.924 328 D HN 0.610 nan 8.370 nan 0.000 0.515 329 D N 0.908 121.298 120.400 -0.018 0.000 2.097 329 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 329 D C 2.302 178.585 176.300 -0.028 0.000 0.989 329 D CA 0.685 54.677 54.000 -0.014 0.000 0.827 329 D CB -0.133 40.653 40.800 -0.023 0.000 0.966 329 D HN 0.152 nan 8.370 nan 0.000 0.456 330 L N -1.115 120.055 121.223 -0.088 0.000 2.056 330 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 330 L C 1.295 178.144 176.870 -0.035 0.000 1.078 330 L CA 0.566 55.357 54.840 -0.082 0.000 0.749 330 L CB -0.082 41.887 42.059 -0.151 0.000 0.901 330 L HN 0.184 nan 8.230 nan 0.000 0.433 331 M N -1.380 118.203 119.600 -0.030 0.000 2.365 331 M HA 0.303 4.783 4.480 -0.000 0.000 0.288 331 M C -1.475 175.041 176.300 0.361 0.000 1.152 331 M CA -0.136 55.257 55.300 0.154 0.000 0.948 331 M CB 2.372 35.101 32.600 0.216 0.000 1.729 331 M HN -0.253 nan 8.290 nan 0.000 0.487 332 T N 1.436 116.163 114.554 0.289 0.000 2.923 332 T HA 0.408 4.758 4.350 -0.000 0.000 0.311 332 T C -1.441 173.353 174.700 0.157 0.000 1.183 332 T CA -0.364 61.907 62.100 0.286 0.000 1.020 332 T CB 1.885 70.882 68.868 0.216 0.000 1.165 332 T HN 0.669 nan 8.240 nan 0.000 0.482 333 S N 3.302 119.057 115.700 0.093 0.000 2.485 333 S HA 0.272 4.742 4.470 -0.000 0.000 0.312 333 S C 1.449 176.068 174.600 0.032 0.000 1.102 333 S CA -0.662 57.559 58.200 0.035 0.000 1.066 333 S CB -0.267 62.920 63.200 -0.021 0.000 1.102 333 S HN 0.542 nan 8.310 nan 0.000 0.519 334 V N 4.985 124.922 119.914 0.039 0.000 2.358 334 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 334 V C 0.719 176.824 176.094 0.017 0.000 1.047 334 V CA 1.174 63.493 62.300 0.031 0.000 1.035 334 V CB -0.455 31.388 31.823 0.033 0.000 0.658 334 V HN 0.736 nan 8.190 nan 0.000 0.452 335 L N 0.071 121.301 121.223 0.011 0.000 2.441 335 L HA 0.766 5.106 4.340 -0.000 0.000 0.270 335 L C -0.068 176.799 176.870 -0.005 0.000 0.973 335 L CA -0.487 54.355 54.840 0.003 0.000 0.842 335 L CB 1.056 43.117 42.059 0.004 0.000 1.239 335 L HN 0.039 nan 8.230 nan 0.000 0.406 336 A N 5.726 128.538 122.820 -0.013 0.000 2.425 336 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 336 A C -2.220 175.353 177.584 -0.019 0.000 1.077 336 A CA -0.924 51.099 52.037 -0.023 0.000 0.781 336 A CB -0.761 18.219 19.000 -0.032 0.000 1.020 336 A HN 0.665 nan 8.150 nan 0.000 0.494 337 P HA 0.077 nan 4.420 nan 0.000 0.259 337 P C -0.274 177.015 177.300 -0.017 0.000 1.163 337 P CA 1.023 64.112 63.100 -0.019 0.000 0.760 337 P CB 0.247 31.933 31.700 -0.024 0.000 0.762 338 S N 1.308 117.000 115.700 -0.013 0.000 2.587 338 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 338 S C -0.170 174.424 174.600 -0.009 0.000 1.154 338 S CA -0.834 57.359 58.200 -0.012 0.000 0.824 338 S CB 0.900 64.093 63.200 -0.010 0.000 1.118 338 S HN 0.474 nan 8.310 nan 0.000 0.462 339 G N 1.721 110.516 108.800 -0.009 0.000 2.353 339 G HA2 0.420 4.380 3.960 -0.000 0.000 0.239 339 G HA3 0.420 4.380 3.960 -0.000 0.000 0.239 339 G C 0.543 175.440 174.900 -0.006 0.000 1.295 339 G CA 0.320 45.416 45.100 -0.008 0.000 0.884 339 G HN 1.194 nan 8.290 nan 0.000 0.537 340 T N 0.000 114.551 114.554 -0.006 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658