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 1zdq_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 WHVVSGGNGA 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 VLAPSG 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 0.000 177.603 177.584 0.032 0.000 1.274 4 A CA 0.000 52.071 52.037 0.057 0.000 0.836 4 A CB 0.000 19.049 19.000 0.083 0.000 0.831 5 T N -1.019 113.539 114.554 0.007 0.000 2.881 5 T HA 0.639 4.989 4.350 -0.000 0.000 0.278 5 T C 1.453 176.134 174.700 -0.033 0.000 0.982 5 T CA 0.411 62.506 62.100 -0.008 0.000 0.989 5 T CB 1.344 70.206 68.868 -0.009 0.000 1.058 5 T HN 2.087 nan 8.240 nan 0.000 0.529 6 A N 1.081 123.880 122.820 -0.036 0.000 1.908 6 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 6 A C 2.641 180.184 177.584 -0.067 0.000 1.181 6 A CA 2.112 54.115 52.037 -0.058 0.000 0.627 6 A CB -1.609 17.366 19.000 -0.042 0.000 0.818 6 A HN 1.280 nan 8.150 nan 0.000 0.445 7 A N -0.485 122.306 122.820 -0.047 0.000 1.877 7 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 7 A C 1.926 179.479 177.584 -0.053 0.000 1.186 7 A CA 1.843 53.853 52.037 -0.045 0.000 0.620 7 A CB -0.563 18.419 19.000 -0.031 0.000 0.822 7 A HN 0.606 nan 8.150 nan 0.000 0.443 8 E N -0.389 119.783 120.200 -0.047 0.000 2.085 8 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 8 E C 1.796 178.349 176.600 -0.079 0.000 0.994 8 E CA 1.427 57.800 56.400 -0.045 0.000 0.801 8 E CB -0.261 29.425 29.700 -0.022 0.000 0.743 8 E HN 0.718 nan 8.360 nan 0.000 0.453 9 I N 0.419 120.910 120.570 -0.131 0.000 2.315 9 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 9 I C 2.328 178.324 176.117 -0.201 0.000 1.117 9 I CA 0.781 61.931 61.300 -0.250 0.000 1.404 9 I CB -0.175 37.581 38.000 -0.406 0.000 1.071 9 I HN 0.095 nan 8.210 nan 0.000 0.419 10 A N 0.660 123.396 122.820 -0.139 0.000 2.015 10 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 10 A C 2.446 179.979 177.584 -0.084 0.000 1.163 10 A CA 1.596 53.569 52.037 -0.107 0.000 0.646 10 A CB -0.580 18.372 19.000 -0.080 0.000 0.806 10 A HN 0.415 nan 8.150 nan 0.000 0.448 11 A N -0.623 122.153 122.820 -0.074 0.000 2.119 11 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 11 A C 1.000 178.552 177.584 -0.053 0.000 1.152 11 A CA -0.084 51.921 52.037 -0.054 0.000 0.708 11 A CB -0.386 18.589 19.000 -0.042 0.000 0.805 11 A HN 0.442 nan 8.150 nan 0.000 0.460 12 L N 1.509 122.692 121.223 -0.068 0.000 2.483 12 L HA 0.161 4.501 4.340 -0.000 0.000 0.276 12 L C -1.874 174.964 176.870 -0.053 0.000 1.213 12 L CA -1.574 53.234 54.840 -0.053 0.000 0.843 12 L CB 0.101 42.123 42.059 -0.061 0.000 1.107 12 L HN 0.169 nan 8.230 nan 0.000 0.487 13 P HA 0.204 nan 4.420 nan 0.000 0.271 13 P C -0.965 176.307 177.300 -0.048 0.000 1.218 13 P CA -0.429 62.646 63.100 -0.040 0.000 0.780 13 P CB 0.884 32.566 31.700 -0.031 0.000 0.901 14 R N 1.320 121.786 120.500 -0.057 0.000 2.540 14 R HA 0.423 4.763 4.340 -0.000 0.000 0.287 14 R C 0.035 176.289 176.300 -0.076 0.000 0.980 14 R CA -0.382 55.675 56.100 -0.073 0.000 0.966 14 R CB 1.158 31.412 30.300 -0.077 0.000 1.106 14 R HN 0.528 nan 8.270 nan 0.000 0.480 15 Q N 0.827 120.566 119.800 -0.102 0.000 2.285 15 Q HA 0.440 4.780 4.340 -0.000 0.000 0.269 15 Q C -1.249 174.639 176.000 -0.187 0.000 1.030 15 Q CA -1.228 54.506 55.803 -0.115 0.000 0.788 15 Q CB 2.051 30.737 28.738 -0.087 0.000 1.266 15 Q HN 0.117 nan 8.270 nan 0.000 0.438 16 K N 2.136 122.437 120.400 -0.166 0.000 2.234 16 K HA 0.433 4.753 4.320 -0.000 0.000 0.282 16 K C -1.373 175.088 176.600 -0.232 0.000 1.039 16 K CA -0.399 55.762 56.287 -0.209 0.000 0.928 16 K CB 1.366 33.789 32.500 -0.130 0.000 1.039 16 K HN 0.570 nan 8.250 nan 0.000 0.470 17 V N 4.009 123.698 119.914 -0.375 0.000 2.459 17 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 17 V C -0.509 175.475 176.094 -0.182 0.000 1.029 17 V CA -0.914 61.182 62.300 -0.339 0.000 0.874 17 V CB 1.520 32.954 31.823 -0.648 0.000 0.985 17 V HN 0.736 nan 8.190 nan 0.000 0.438 18 E N 3.626 123.784 120.200 -0.070 0.000 2.194 18 E HA 0.459 4.809 4.350 -0.000 0.000 0.284 18 E C -0.512 176.127 176.600 0.066 0.000 1.035 18 E CA -0.044 56.364 56.400 0.013 0.000 0.836 18 E CB 0.947 30.667 29.700 0.033 0.000 1.070 18 E HN 0.496 nan 8.360 nan 0.000 0.401 19 L N 2.969 124.259 121.223 0.111 0.000 2.452 19 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 19 L C 0.076 177.057 176.870 0.184 0.000 1.188 19 L CA -0.550 54.394 54.840 0.173 0.000 0.821 19 L CB 0.505 42.668 42.059 0.175 0.000 1.102 19 L HN 0.335 nan 8.230 nan 0.000 0.470 20 V N -2.193 117.863 119.914 0.236 0.000 3.001 20 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 20 V C -0.791 175.449 176.094 0.242 0.000 1.099 20 V CA -1.087 61.343 62.300 0.216 0.000 0.989 20 V CB 2.003 33.957 31.823 0.219 0.000 1.040 20 V HN 0.532 nan 8.190 nan 0.000 0.434 21 D N 2.875 123.417 120.400 0.238 0.000 2.345 21 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 21 D C -2.533 173.936 176.300 0.281 0.000 1.108 21 D CA -1.156 52.985 54.000 0.235 0.000 0.894 21 D CB 1.202 42.121 40.800 0.199 0.000 1.203 21 D HN 0.507 nan 8.370 nan 0.000 0.430 22 P HA 0.063 nan 4.420 nan 0.000 0.267 22 P C -1.917 175.370 177.300 -0.021 0.000 1.200 22 P CA -0.874 62.293 63.100 0.111 0.000 0.772 22 P CB 0.149 31.874 31.700 0.042 0.000 0.855 23 P HA 0.095 nan 4.420 nan 0.000 0.257 23 P C -0.376 176.841 177.300 -0.138 0.000 1.325 23 P CA 0.165 63.113 63.100 -0.252 0.000 0.850 23 P CB 0.066 31.513 31.700 -0.423 0.000 1.324 24 F N -0.057 120.005 119.950 0.187 0.000 2.378 24 F HA 0.306 4.833 4.527 0.000 0.000 0.319 24 F C 1.060 176.943 175.800 0.139 0.000 1.155 24 F CA -0.671 57.419 58.000 0.150 0.000 1.157 24 F CB 0.569 39.642 39.000 0.120 0.000 1.252 24 F HN -0.362 nan 8.300 nan 0.000 0.550 25 V N 0.557 120.644 119.914 0.289 0.000 2.656 25 V HA 0.208 4.328 4.120 -0.000 0.000 0.307 25 V C -0.118 176.081 176.094 0.175 0.000 1.051 25 V CA -1.090 61.308 62.300 0.164 0.000 0.893 25 V CB 1.520 33.369 31.823 0.043 0.000 0.999 25 V HN 0.796 nan 8.190 nan 0.000 0.426 26 H N 2.796 121.994 119.070 0.214 0.000 2.836 26 H HA 0.450 5.006 4.556 0.000 0.000 0.368 26 H C 0.230 175.740 175.328 0.305 0.000 1.164 26 H CA 0.064 56.244 56.048 0.220 0.000 1.425 26 H CB 0.893 30.782 29.762 0.213 0.000 1.414 26 H HN 0.801 nan 8.280 nan 0.000 0.614 27 A N 3.723 126.731 122.820 0.314 0.000 2.546 27 A HA 0.165 4.485 4.320 -0.000 0.000 0.243 27 A C 0.182 177.956 177.584 0.315 0.000 1.063 27 A CA 0.390 52.558 52.037 0.218 0.000 0.757 27 A CB -0.413 18.674 19.000 0.144 0.000 0.991 27 A HN 1.039 nan 8.150 nan 0.000 0.503 28 H N -0.346 118.767 119.070 0.072 0.000 2.960 28 H HA 0.711 5.267 4.556 -0.000 0.000 0.323 28 H C -0.970 174.412 175.328 0.090 0.000 1.326 28 H CA -0.354 55.758 56.048 0.107 0.000 1.124 28 H CB 0.802 30.600 29.762 0.059 0.000 1.853 28 H HN 0.782 nan 8.280 nan 0.000 0.536 29 S N -0.027 115.764 115.700 0.151 0.000 2.472 29 S HA 0.224 4.694 4.470 -0.000 0.000 0.303 29 S C 0.614 175.337 174.600 0.205 0.000 1.099 29 S CA -0.748 57.478 58.200 0.043 0.000 1.077 29 S CB 2.781 65.990 63.200 0.016 0.000 1.031 29 S HN 0.705 nan 8.310 nan 0.000 0.487 30 Q N 1.151 120.970 119.800 0.032 0.000 2.016 30 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 30 Q C 0.150 176.262 176.000 0.188 0.000 0.978 30 Q CA 1.096 56.941 55.803 0.070 0.000 0.833 30 Q CB -0.151 28.448 28.738 -0.233 0.000 0.895 30 Q HN 0.664 nan 8.270 nan 0.000 0.427 31 V N 1.647 121.580 119.914 0.031 0.000 2.498 31 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 31 V C 0.034 176.037 176.094 -0.152 0.000 1.048 31 V CA -0.619 61.671 62.300 -0.018 0.000 0.967 31 V CB 0.946 32.740 31.823 -0.049 0.000 0.988 31 V HN 0.264 nan 8.190 nan 0.000 0.473 32 A N 4.793 127.393 122.820 -0.366 0.000 2.498 32 A HA 0.240 4.560 4.320 -0.000 0.000 0.239 32 A C 0.435 177.854 177.584 -0.275 0.000 1.068 32 A CA -0.237 51.415 52.037 -0.643 0.000 0.766 32 A CB -0.003 18.619 19.000 -0.630 0.000 1.003 32 A HN 0.843 nan 8.150 nan 0.000 0.497 33 E N 1.796 121.865 120.200 -0.218 0.000 2.052 33 E HA 0.426 4.776 4.350 -0.000 0.000 0.283 33 E C 0.920 177.465 176.600 -0.093 0.000 1.071 33 E CA 0.723 57.055 56.400 -0.114 0.000 0.851 33 E CB 0.468 30.125 29.700 -0.073 0.000 1.066 33 E HN 1.236 nan 8.360 nan 0.000 0.396 34 G N 3.038 111.793 108.800 -0.075 0.000 2.553 34 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 34 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 34 G C 0.335 175.205 174.900 -0.050 0.000 1.277 34 G CA -0.621 44.448 45.100 -0.052 0.000 0.910 34 G HN 0.706 nan 8.290 nan 0.000 0.576 35 G N -0.145 108.637 108.800 -0.031 0.000 2.537 35 G HA2 0.704 4.664 3.960 -0.000 0.000 0.297 35 G HA3 0.704 4.664 3.960 -0.000 0.000 0.297 35 G C -2.339 172.559 174.900 -0.005 0.000 1.310 35 G CA -0.309 44.781 45.100 -0.016 0.000 1.027 35 G HN 0.704 nan 8.290 nan 0.000 0.505 36 P HA 0.124 nan 4.420 nan 0.000 0.263 36 P C -0.457 176.880 177.300 0.061 0.000 1.175 36 P CA 0.609 63.740 63.100 0.052 0.000 0.761 36 P CB 0.444 32.201 31.700 0.095 0.000 0.794 37 K N 1.114 121.555 120.400 0.067 0.000 2.340 37 K HA 0.530 4.850 4.320 -0.000 0.000 0.244 37 K C -0.981 175.667 176.600 0.080 0.000 0.973 37 K CA -1.172 55.142 56.287 0.044 0.000 0.828 37 K CB 1.897 34.402 32.500 0.009 0.000 1.226 37 K HN 0.021 nan 8.250 nan 0.000 0.437 38 V N 2.665 122.587 119.914 0.015 0.000 2.334 38 V HA 0.126 4.246 4.120 -0.000 0.000 0.267 38 V C -0.318 175.731 176.094 -0.075 0.000 1.040 38 V CA -0.719 61.574 62.300 -0.013 0.000 0.866 38 V CB 0.932 32.704 31.823 -0.086 0.000 1.019 38 V HN 0.413 nan 8.190 nan 0.000 0.468 39 V N 5.258 125.115 119.914 -0.094 0.000 2.383 39 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 39 V C 0.247 176.132 176.094 -0.349 0.000 1.036 39 V CA -0.578 61.589 62.300 -0.221 0.000 0.889 39 V CB 1.229 32.956 31.823 -0.161 0.000 0.985 39 V HN 0.860 nan 8.190 nan 0.000 0.459 40 E N 4.445 124.365 120.200 -0.466 0.000 2.151 40 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 40 E C -1.390 174.869 176.600 -0.568 0.000 0.936 40 E CA -0.246 55.939 56.400 -0.358 0.000 0.777 40 E CB 1.605 31.180 29.700 -0.209 0.000 1.108 40 E HN 0.549 nan 8.360 nan 0.000 0.401 41 F N 0.644 120.551 119.950 -0.071 0.000 2.546 41 F HA 0.441 4.968 4.527 0.000 0.000 0.320 41 F C 0.305 176.089 175.800 -0.027 0.000 1.076 41 F CA -0.728 57.235 58.000 -0.062 0.000 0.928 41 F CB 2.356 41.317 39.000 -0.066 0.000 1.189 41 F HN 0.152 nan 8.300 nan 0.000 0.465 42 T N 3.757 118.416 114.554 0.176 0.000 2.848 42 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 42 T C -0.658 174.117 174.700 0.124 0.000 0.995 42 T CA -0.663 61.508 62.100 0.119 0.000 0.970 42 T CB 1.196 70.107 68.868 0.070 0.000 0.976 42 T HN 0.413 nan 8.240 nan 0.000 0.441 43 M N 3.002 122.672 119.600 0.117 0.000 2.271 43 M HA 0.411 4.891 4.480 -0.000 0.000 0.285 43 M C -1.148 175.227 176.300 0.125 0.000 1.059 43 M CA -0.892 54.486 55.300 0.130 0.000 0.940 43 M CB 2.439 35.128 32.600 0.149 0.000 1.636 43 M HN 0.252 nan 8.290 nan 0.000 0.460 44 V N 4.535 124.509 119.914 0.101 0.000 2.407 44 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 44 V C 0.108 176.229 176.094 0.045 0.000 1.037 44 V CA -0.521 61.820 62.300 0.068 0.000 0.900 44 V CB 1.460 33.313 31.823 0.049 0.000 0.983 44 V HN 0.687 nan 8.190 nan 0.000 0.459 45 I N 4.885 125.446 120.570 -0.016 0.000 2.416 45 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 45 I C 0.270 176.304 176.117 -0.138 0.000 1.051 45 I CA 0.088 61.290 61.300 -0.164 0.000 1.375 45 I CB 0.548 38.345 38.000 -0.338 0.000 1.407 45 I HN 0.518 nan 8.210 nan 0.000 0.516 46 E N 6.538 126.652 120.200 -0.144 0.000 2.155 46 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 46 E C -0.882 175.644 176.600 -0.124 0.000 0.886 46 E CA -0.572 55.773 56.400 -0.092 0.000 0.752 46 E CB 1.498 31.175 29.700 -0.039 0.000 1.133 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 E N 3.095 123.242 120.200 -0.089 0.000 2.217 47 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 47 E C -0.045 176.550 176.600 -0.007 0.000 1.068 47 E CA 0.112 56.481 56.400 -0.050 0.000 0.882 47 E CB 0.558 30.265 29.700 0.010 0.000 1.039 47 E HN 0.299 nan 8.360 nan 0.000 0.418 48 K N 1.864 122.255 120.400 -0.015 0.000 2.546 48 K HA 0.387 4.707 4.320 -0.000 0.000 0.264 48 K C -1.014 175.541 176.600 -0.074 0.000 0.937 48 K CA -1.077 55.198 56.287 -0.020 0.000 0.833 48 K CB 1.600 34.081 32.500 -0.032 0.000 1.378 48 K HN 0.044 nan 8.250 nan 0.000 0.432 49 K N 2.886 123.209 120.400 -0.129 0.000 2.379 49 K HA 0.243 4.563 4.320 -0.000 0.000 0.284 49 K C 0.151 176.646 176.600 -0.175 0.000 1.044 49 K CA -0.233 55.899 56.287 -0.258 0.000 0.974 49 K CB 0.212 32.546 32.500 -0.276 0.000 0.962 49 K HN 0.595 nan 8.250 nan 0.000 0.474 50 I N -1.106 119.344 120.570 -0.201 0.000 2.740 50 I HA 0.481 4.651 4.170 -0.000 0.000 0.303 50 I C -0.620 175.370 176.117 -0.212 0.000 1.044 50 I CA -1.341 59.859 61.300 -0.168 0.000 1.064 50 I CB 1.865 39.783 38.000 -0.137 0.000 1.249 50 I HN 0.083 nan 8.210 nan 0.000 0.433 51 V N 5.409 125.222 119.914 -0.167 0.000 2.394 51 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 51 V C 0.889 176.872 176.094 -0.186 0.000 1.031 51 V CA -0.374 61.820 62.300 -0.175 0.000 0.881 51 V CB 1.390 33.145 31.823 -0.114 0.000 0.982 51 V HN 0.830 nan 8.190 nan 0.000 0.451 52 I N 0.450 120.861 120.570 -0.265 0.000 4.018 52 I HA 0.446 4.616 4.170 -0.000 0.000 0.337 52 I C 0.202 176.234 176.117 -0.142 0.000 1.327 52 I CA -0.023 61.121 61.300 -0.260 0.000 1.100 52 I CB 0.502 38.186 38.000 -0.526 0.000 1.025 52 I HN 0.672 nan 8.210 nan 0.000 0.396 53 D N -1.135 119.200 120.400 -0.108 0.000 2.759 53 D HA 0.200 4.840 4.640 -0.000 0.000 0.321 53 D C -0.250 176.038 176.300 -0.021 0.000 1.267 53 D CA -0.512 53.473 54.000 -0.024 0.000 0.933 53 D CB 0.617 41.451 40.800 0.057 0.000 1.431 53 D HN -0.212 nan 8.370 nan 0.000 0.504 54 D N -0.930 119.471 120.400 0.001 0.000 2.323 54 D HA 0.193 4.833 4.640 -0.000 0.000 0.209 54 D C 1.750 178.055 176.300 0.007 0.000 0.973 54 D CA 1.186 55.186 54.000 0.000 0.000 0.874 54 D CB -0.049 40.754 40.800 0.005 0.000 0.930 54 D HN 0.476 nan 8.370 nan 0.000 0.521 55 A N -0.240 122.593 122.820 0.022 0.000 2.066 55 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 55 A C 1.818 179.412 177.584 0.018 0.000 1.157 55 A CA 1.394 53.452 52.037 0.034 0.000 0.670 55 A CB -0.169 18.877 19.000 0.076 0.000 0.804 55 A HN 0.271 nan 8.150 nan 0.000 0.453 56 G N -1.907 106.889 108.800 -0.007 0.000 2.143 56 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.175 56 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.175 56 G C 0.218 175.086 174.900 -0.054 0.000 1.004 56 G CA 0.080 45.162 45.100 -0.031 0.000 0.671 56 G HN 0.539 nan 8.290 nan 0.000 0.512 57 T N 1.566 116.077 114.554 -0.073 0.000 2.934 57 T HA 0.439 4.789 4.350 -0.000 0.000 0.306 57 T C 0.446 175.007 174.700 -0.230 0.000 1.042 57 T CA 1.098 63.108 62.100 -0.150 0.000 1.145 57 T CB 0.755 69.438 68.868 -0.308 0.000 0.982 57 T HN 0.748 nan 8.240 nan 0.000 0.544 58 E N 1.109 121.186 120.200 -0.204 0.000 2.277 58 E HA 0.739 5.089 4.350 -0.000 0.000 0.266 58 E C -1.474 174.970 176.600 -0.259 0.000 0.901 58 E CA -1.117 55.138 56.400 -0.241 0.000 0.782 58 E CB 1.651 31.237 29.700 -0.189 0.000 1.228 58 E HN 0.254 nan 8.360 nan 0.000 0.424 59 V N 1.757 121.471 119.914 -0.335 0.000 2.709 59 V HA 0.168 4.288 4.120 -0.000 0.000 0.308 59 V C -0.707 175.236 176.094 -0.252 0.000 1.062 59 V CA -0.904 61.227 62.300 -0.283 0.000 0.901 59 V CB 1.923 33.430 31.823 -0.527 0.000 1.003 59 V HN 0.722 nan 8.190 nan 0.000 0.425 60 H N 3.730 122.762 119.070 -0.064 0.000 3.157 60 H HA 0.425 4.981 4.556 -0.000 0.000 0.260 60 H C 0.384 175.644 175.328 -0.113 0.000 1.232 60 H CA 0.219 56.230 56.048 -0.062 0.000 1.488 60 H CB 0.955 30.706 29.762 -0.018 0.000 1.548 60 H HN 0.770 nan 8.280 nan 0.000 0.487 61 A N 4.203 126.994 122.820 -0.048 0.000 2.302 61 A HA 0.341 4.660 4.320 -0.000 0.000 0.285 61 A C 0.441 177.954 177.584 -0.119 0.000 1.105 61 A CA -0.681 51.321 52.037 -0.058 0.000 0.816 61 A CB 0.818 19.803 19.000 -0.024 0.000 1.067 61 A HN 0.736 nan 8.150 nan 0.000 0.489 62 M N 2.799 122.294 119.600 -0.176 0.000 2.069 62 M HA 0.522 5.002 4.480 -0.000 0.000 0.349 62 M C -0.383 175.768 176.300 -0.249 0.000 1.194 62 M CA -0.277 54.852 55.300 -0.285 0.000 1.081 62 M CB 0.504 32.887 32.600 -0.361 0.000 1.500 62 M HN 0.718 nan 8.290 nan 0.000 0.438 63 A N 5.991 128.677 122.820 -0.224 0.000 2.399 63 A HA 0.536 4.856 4.320 -0.000 0.000 0.327 63 A C -0.973 176.559 177.584 -0.086 0.000 1.367 63 A CA -0.568 51.413 52.037 -0.093 0.000 0.842 63 A CB -0.066 18.917 19.000 -0.028 0.000 1.142 63 A HN 0.804 nan 8.150 nan 0.000 0.495 64 F N 2.120 122.076 119.950 0.009 0.000 2.593 64 F HA 0.016 4.543 4.527 0.000 0.000 0.393 64 F C 1.491 177.326 175.800 0.059 0.000 1.037 64 F CA 1.613 59.639 58.000 0.042 0.000 1.195 64 F CB 0.001 39.085 39.000 0.139 0.000 1.034 64 F HN 0.837 nan 8.300 nan 0.000 0.552 65 N N 2.039 120.873 118.700 0.225 0.000 2.753 65 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 65 N C 0.962 176.539 175.510 0.113 0.000 1.097 65 N CA 1.427 54.570 53.050 0.156 0.000 0.786 65 N CB -1.086 37.506 38.487 0.176 0.000 1.137 65 N HN 1.148 nan 8.380 nan 0.000 0.566 66 G N -2.659 106.189 108.800 0.080 0.000 2.179 66 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 66 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 66 G C 0.138 175.074 174.900 0.060 0.000 0.977 66 G CA 1.378 46.509 45.100 0.051 0.000 0.641 66 G HN 1.387 nan 8.290 nan 0.000 0.533 67 T N -2.783 111.827 114.554 0.094 0.000 2.916 67 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 67 T C -0.692 174.068 174.700 0.100 0.000 1.055 67 T CA -0.496 61.659 62.100 0.091 0.000 1.009 67 T CB 3.040 71.973 68.868 0.108 0.000 1.118 67 T HN 0.862 nan 8.240 nan 0.000 0.497 68 V N 3.590 123.550 119.914 0.076 0.000 2.407 68 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 68 V C -2.130 173.978 176.094 0.023 0.000 1.018 68 V CA -1.834 60.509 62.300 0.071 0.000 0.842 68 V CB 1.465 33.350 31.823 0.103 0.000 0.996 68 V HN 0.854 nan 8.190 nan 0.000 0.426 69 P HA 0.223 nan 4.420 nan 0.000 0.275 69 P C 0.374 177.754 177.300 0.133 0.000 1.266 69 P CA 0.008 63.126 63.100 0.030 0.000 0.793 69 P CB 0.894 32.573 31.700 -0.035 0.000 1.074 70 G N 0.713 109.627 108.800 0.191 0.000 2.664 70 G HA2 0.259 4.219 3.960 -0.000 0.000 0.242 70 G HA3 0.259 4.219 3.960 -0.000 0.000 0.242 70 G C -2.254 172.818 174.900 0.287 0.000 1.225 70 G CA -0.792 44.483 45.100 0.292 0.000 0.849 70 G HN 0.425 nan 8.290 nan 0.000 0.581 71 P HA 0.137 nan 4.420 nan 0.000 0.274 71 P C -0.393 177.006 177.300 0.164 0.000 1.237 71 P CA -0.631 62.617 63.100 0.247 0.000 0.793 71 P CB 1.191 33.013 31.700 0.203 0.000 0.977 72 L N 2.697 123.958 121.223 0.063 0.000 2.361 72 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 72 L C 0.254 177.123 176.870 -0.001 0.000 1.113 72 L CA 0.269 55.024 54.840 -0.142 0.000 0.849 72 L CB -0.287 41.594 42.059 -0.296 0.000 1.155 72 L HN 0.300 nan 8.230 nan 0.000 0.452 73 M N 5.012 124.551 119.600 -0.101 0.000 2.264 73 M HA 0.462 4.942 4.480 -0.000 0.000 0.352 73 M C -0.956 175.345 176.300 0.002 0.000 1.173 73 M CA -0.612 54.544 55.300 -0.241 0.000 1.075 73 M CB 1.700 33.756 32.600 -0.906 0.000 1.621 73 M HN 0.273 nan 8.290 nan 0.000 0.457 74 V N 4.370 124.481 119.914 0.329 0.000 2.444 74 V HA 0.693 4.813 4.120 -0.000 0.000 0.294 74 V C -0.269 175.970 176.094 0.242 0.000 1.022 74 V CA -0.705 61.650 62.300 0.091 0.000 0.850 74 V CB 1.620 33.252 31.823 -0.319 0.000 0.992 74 V HN 0.763 nan 8.190 nan 0.000 0.426 75 V N 1.943 121.904 119.914 0.079 0.000 3.156 75 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 75 V C -1.000 175.035 176.094 -0.098 0.000 1.208 75 V CA -0.846 61.511 62.300 0.094 0.000 1.063 75 V CB 2.316 34.193 31.823 0.089 0.000 1.098 75 V HN 0.819 nan 8.190 nan 0.000 0.452 76 H N -0.335 118.768 119.070 0.055 0.000 2.616 76 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 76 H C -0.214 175.120 175.328 0.010 0.000 1.170 76 H CA -0.304 55.771 56.048 0.045 0.000 1.212 76 H CB 1.258 31.043 29.762 0.038 0.000 1.653 76 H HN 0.897 nan 8.280 nan 0.000 0.537 77 Q N 1.271 121.151 119.800 0.133 0.000 2.283 77 Q HA -0.102 4.238 4.340 -0.000 0.000 0.301 77 Q C -0.348 175.657 176.000 0.009 0.000 1.063 77 Q CA 0.657 56.496 55.803 0.061 0.000 0.952 77 Q CB 0.139 28.925 28.738 0.080 0.000 1.166 77 Q HN 0.722 nan 8.270 nan 0.000 0.381 78 D N 1.559 121.911 120.400 -0.079 0.000 2.911 78 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 78 D C -0.833 175.337 176.300 -0.217 0.000 1.041 78 D CA 1.136 55.038 54.000 -0.163 0.000 1.013 78 D CB -0.616 40.135 40.800 -0.081 0.000 1.093 78 D HN 0.606 nan 8.370 nan 0.000 0.431 79 D N -0.574 119.744 120.400 -0.138 0.000 2.360 79 D HA 0.196 4.836 4.640 -0.000 0.000 0.242 79 D C 0.440 176.542 176.300 -0.330 0.000 1.184 79 D CA 0.323 54.260 54.000 -0.106 0.000 0.930 79 D CB 0.233 41.029 40.800 -0.005 0.000 1.161 79 D HN 0.065 nan 8.370 nan 0.000 0.447 80 Y N 0.074 120.281 120.300 -0.156 0.000 2.360 80 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 80 Y C 0.280 175.979 175.900 -0.336 0.000 1.039 80 Y CA -0.759 57.185 58.100 -0.260 0.000 1.109 80 Y CB 1.189 39.539 38.460 -0.183 0.000 1.201 80 Y HN 0.117 nan 8.280 nan 0.000 0.458 81 L N 3.718 124.632 121.223 -0.515 0.000 2.265 81 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 81 L C -0.505 176.150 176.870 -0.358 0.000 1.033 81 L CA -0.338 54.209 54.840 -0.489 0.000 0.814 81 L CB 0.766 42.266 42.059 -0.931 0.000 1.203 81 L HN 0.708 nan 8.230 nan 0.000 0.423 82 E N 5.011 125.140 120.200 -0.119 0.000 2.101 82 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 82 E C -1.472 175.150 176.600 0.036 0.000 0.897 82 E CA -0.809 55.559 56.400 -0.053 0.000 0.744 82 E CB 1.346 31.012 29.700 -0.057 0.000 1.140 82 E HN 0.461 nan 8.360 nan 0.000 0.419 83 L N 4.300 125.565 121.223 0.070 0.000 2.272 83 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 83 L C -0.667 176.269 176.870 0.111 0.000 1.032 83 L CA -0.002 54.922 54.840 0.140 0.000 0.810 83 L CB 1.667 43.847 42.059 0.202 0.000 1.205 83 L HN 0.366 nan 8.230 nan 0.000 0.422 84 T N 6.553 121.167 114.554 0.100 0.000 2.728 84 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 84 T C -0.541 174.219 174.700 0.100 0.000 0.940 84 T CA -0.057 62.092 62.100 0.083 0.000 1.013 84 T CB 0.397 69.300 68.868 0.059 0.000 0.912 84 T HN 0.438 nan 8.240 nan 0.000 0.484 85 L N 5.684 126.970 121.223 0.105 0.000 2.313 85 L HA 0.668 5.008 4.340 -0.000 0.000 0.283 85 L C -1.088 175.841 176.870 0.099 0.000 1.013 85 L CA -0.520 54.392 54.840 0.121 0.000 0.816 85 L CB 0.870 43.018 42.059 0.148 0.000 1.236 85 L HN 0.592 nan 8.230 nan 0.000 0.419 86 I N 4.550 125.175 120.570 0.091 0.000 2.436 86 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 86 I C -0.559 175.595 176.117 0.062 0.000 1.010 86 I CA -0.564 60.778 61.300 0.069 0.000 1.098 86 I CB 1.742 39.776 38.000 0.058 0.000 1.266 86 I HN 0.532 nan 8.210 nan 0.000 0.434 87 N N 8.575 127.315 118.700 0.066 0.000 2.609 87 N HA 0.388 5.128 4.740 -0.000 0.000 0.234 87 N C -2.653 172.892 175.510 0.059 0.000 1.001 87 N CA -2.166 50.929 53.050 0.074 0.000 0.926 87 N CB 1.218 39.775 38.487 0.117 0.000 1.130 87 N HN 0.193 nan 8.380 nan 0.000 0.510 88 P HA 0.093 nan 4.420 nan 0.000 0.272 88 P C 0.369 177.692 177.300 0.039 0.000 1.230 88 P CA 0.005 63.127 63.100 0.037 0.000 0.788 88 P CB 0.798 32.515 31.700 0.029 0.000 0.949 89 E N 0.360 120.579 120.200 0.032 0.000 2.418 89 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 89 E C 0.850 177.467 176.600 0.029 0.000 1.026 89 E CA 1.212 57.629 56.400 0.029 0.000 0.862 89 E CB -0.869 28.845 29.700 0.023 0.000 0.799 89 E HN 0.463 nan 8.360 nan 0.000 0.518 90 T N -1.147 113.424 114.554 0.029 0.000 2.995 90 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 90 T C 0.929 175.650 174.700 0.035 0.000 1.091 90 T CA 0.154 62.271 62.100 0.029 0.000 1.128 90 T CB -0.280 68.604 68.868 0.026 0.000 0.891 90 T HN -0.028 nan 8.240 nan 0.000 0.492 91 N N 2.181 120.908 118.700 0.045 0.000 2.371 91 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 91 N C 1.454 176.996 175.510 0.052 0.000 1.287 91 N CA 0.717 53.805 53.050 0.064 0.000 0.911 91 N CB 1.163 39.715 38.487 0.109 0.000 1.142 91 N HN 0.527 nan 8.380 nan 0.000 0.451 92 T N -2.742 111.843 114.554 0.051 0.000 2.990 92 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 92 T C 0.695 175.393 174.700 -0.004 0.000 1.039 92 T CA 0.124 62.237 62.100 0.022 0.000 1.036 92 T CB 0.069 68.948 68.868 0.018 0.000 0.994 92 T HN 0.220 nan 8.240 nan 0.000 0.489 93 L N 1.522 122.724 121.223 -0.035 0.000 2.333 93 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 93 L C 0.187 176.864 176.870 -0.321 0.000 1.010 93 L CA -1.418 53.325 54.840 -0.163 0.000 0.818 93 L CB 1.912 43.849 42.059 -0.203 0.000 1.306 93 L HN 0.133 nan 8.230 nan 0.000 0.430 94 M N 2.287 121.727 119.600 -0.267 0.000 2.245 94 M HA 0.210 4.690 4.480 -0.000 0.000 0.344 94 M C -0.960 175.049 176.300 -0.484 0.000 1.170 94 M CA 0.629 55.781 55.300 -0.246 0.000 1.135 94 M CB 0.023 32.544 32.600 -0.131 0.000 1.574 94 M HN 0.548 nan 8.290 nan 0.000 0.452 95 H N 2.949 122.011 119.070 -0.014 0.000 2.949 95 H HA 0.598 5.154 4.556 -0.000 0.000 0.356 95 H C -0.824 174.494 175.328 -0.017 0.000 1.212 95 H CA -0.726 55.296 56.048 -0.043 0.000 1.136 95 H CB 1.821 31.557 29.762 -0.042 0.000 1.869 95 H HN 0.789 nan 8.280 nan 0.000 0.556 96 N N 0.401 119.188 118.700 0.144 0.000 3.522 96 N HA 0.390 5.130 4.740 -0.000 0.000 0.328 96 N C -1.424 174.195 175.510 0.181 0.000 1.623 96 N CA -0.669 52.456 53.050 0.126 0.000 0.812 96 N CB 1.932 40.454 38.487 0.059 0.000 2.008 96 N HN 0.634 nan 8.380 nan 0.000 0.601 97 I N -0.576 120.048 120.570 0.090 0.000 2.722 97 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 97 I C -1.923 174.107 176.117 -0.146 0.000 1.267 97 I CA -0.480 60.800 61.300 -0.035 0.000 1.036 97 I CB 1.967 39.858 38.000 -0.182 0.000 1.281 97 I HN 0.567 nan 8.210 nan 0.000 0.423 98 D N 7.307 127.527 120.400 -0.300 0.000 2.414 98 D HA 0.313 4.953 4.640 -0.000 0.000 0.232 98 D C -1.417 174.672 176.300 -0.350 0.000 1.070 98 D CA -0.081 53.748 54.000 -0.284 0.000 0.839 98 D CB 0.732 41.290 40.800 -0.404 0.000 1.079 98 D HN 0.200 nan 8.370 nan 0.000 0.521 99 F N 3.164 122.981 119.950 -0.221 0.000 2.390 99 F HA 0.226 4.753 4.527 -0.000 0.000 0.361 99 F C 1.954 177.665 175.800 -0.148 0.000 1.124 99 F CA -0.450 57.406 58.000 -0.241 0.000 1.149 99 F CB 0.879 39.552 39.000 -0.544 0.000 1.160 99 F HN 0.501 nan 8.300 nan 0.000 0.501 100 H N 2.008 121.092 119.070 0.024 0.000 2.489 100 H HA -0.157 4.399 4.556 0.000 0.000 0.295 100 H C 1.953 177.232 175.328 -0.083 0.000 1.082 100 H CA 0.614 56.707 56.048 0.075 0.000 1.295 100 H CB 0.408 30.322 29.762 0.255 0.000 1.380 100 H HN 0.755 nan 8.280 nan 0.000 0.548 101 A N 1.048 123.693 122.820 -0.293 0.000 2.119 101 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 101 A C 1.434 178.647 177.584 -0.617 0.000 1.153 101 A CA 0.595 52.028 52.037 -1.007 0.000 0.692 101 A CB -0.056 18.451 19.000 -0.822 0.000 0.799 101 A HN 0.330 nan 8.150 nan 0.000 0.458 102 A N -0.960 121.459 122.820 -0.669 0.000 2.269 102 A HA 0.622 4.942 4.320 -0.000 0.000 0.319 102 A C -0.050 177.343 177.584 -0.318 0.000 1.110 102 A CA -0.172 51.400 52.037 -0.775 0.000 0.847 102 A CB 0.499 18.715 19.000 -1.306 0.000 1.161 102 A HN 0.144 nan 8.150 nan 0.000 0.497 103 T N 0.577 115.015 114.554 -0.193 0.000 2.833 103 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 103 T C -0.038 174.629 174.700 -0.056 0.000 1.015 103 T CA 0.492 62.539 62.100 -0.089 0.000 0.963 103 T CB 0.816 69.659 68.868 -0.043 0.000 0.955 103 T HN 2.114 nan 8.240 nan 0.000 0.449 104 G N 1.817 110.589 108.800 -0.048 0.000 2.428 104 G HA2 0.456 4.416 3.960 -0.000 0.000 0.681 104 G HA3 0.456 4.416 3.960 -0.000 0.000 0.681 104 G C 0.077 174.965 174.900 -0.019 0.000 1.340 104 G CA -0.239 44.848 45.100 -0.021 0.000 0.915 104 G HN 1.643 nan 8.290 nan 0.000 0.645 105 A N -0.333 122.485 122.820 -0.004 0.000 2.640 105 A HA 0.101 4.421 4.320 -0.000 0.000 0.300 105 A C 1.422 179.006 177.584 0.001 0.000 1.499 105 A CA 1.619 53.658 52.037 0.004 0.000 0.759 105 A CB -1.914 17.094 19.000 0.013 0.000 1.048 105 A HN 2.544 nan 8.150 nan 0.000 0.450 106 L N -3.716 117.505 121.223 -0.003 0.000 3.634 106 L HA -0.254 4.086 4.340 -0.000 0.000 0.423 106 L C 1.550 178.414 176.870 -0.010 0.000 1.253 106 L CA 0.782 55.623 54.840 0.001 0.000 0.885 106 L CB -2.004 40.063 42.059 0.014 0.000 1.789 106 L HN 2.378 nan 8.230 nan 0.000 0.904 107 G N -1.555 107.226 108.800 -0.032 0.000 2.153 107 G HA2 0.035 3.995 3.960 -0.000 0.000 0.252 107 G HA3 0.035 3.995 3.960 -0.000 0.000 0.252 107 G C 1.164 176.041 174.900 -0.038 0.000 0.994 107 G CA 0.712 45.777 45.100 -0.059 0.000 0.698 107 G HN 1.884 nan 8.290 nan 0.000 0.521 108 G N -1.874 106.920 108.800 -0.009 0.000 2.213 108 G HA2 0.086 4.046 3.960 -0.000 0.000 0.226 108 G HA3 0.086 4.046 3.960 -0.000 0.000 0.226 108 G C 2.011 176.939 174.900 0.047 0.000 0.992 108 G CA 1.063 46.191 45.100 0.047 0.000 0.632 108 G HN 1.876 nan 8.290 nan 0.000 0.511 109 G N 0.837 109.647 108.800 0.017 0.000 2.440 109 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 109 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 109 G C 1.750 176.664 174.900 0.024 0.000 1.154 109 G CA 1.833 46.943 45.100 0.015 0.000 0.767 109 G HN 1.513 nan 8.290 nan 0.000 0.552 110 G N 0.117 108.930 108.800 0.022 0.000 2.598 110 G HA2 0.070 4.030 3.960 -0.000 0.000 0.215 110 G HA3 0.070 4.030 3.960 -0.000 0.000 0.215 110 G C 1.437 176.353 174.900 0.026 0.000 1.131 110 G CA 0.293 45.406 45.100 0.021 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.550 121.795 121.223 0.036 0.000 2.766 111 L HA 0.200 4.540 4.340 -0.000 0.000 0.242 111 L C 1.607 178.509 176.870 0.053 0.000 1.136 111 L CA 0.755 55.620 54.840 0.042 0.000 0.933 111 L CB 0.613 42.701 42.059 0.048 0.000 1.241 111 L HN 0.235 nan 8.230 nan 0.000 0.522 112 T N -5.032 109.556 114.554 0.057 0.000 3.288 112 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 112 T C 0.312 175.050 174.700 0.063 0.000 1.008 112 T CA -0.417 61.725 62.100 0.071 0.000 0.929 112 T CB -0.043 68.883 68.868 0.097 0.000 1.152 112 T HN 0.059 nan 8.240 nan 0.000 0.517 113 E N 2.771 122.996 120.200 0.042 0.000 2.081 113 E HA 0.296 4.646 4.350 -0.000 0.000 0.270 113 E C 0.008 176.626 176.600 0.030 0.000 1.180 113 E CA -0.194 56.222 56.400 0.027 0.000 0.926 113 E CB 0.190 29.895 29.700 0.008 0.000 1.035 113 E HN 0.704 nan 8.360 nan 0.000 0.418 114 I N 0.607 121.202 120.570 0.042 0.000 2.389 114 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 114 I C -0.272 175.865 176.117 0.033 0.000 0.999 114 I CA -0.983 60.343 61.300 0.044 0.000 1.129 114 I CB 1.340 39.380 38.000 0.067 0.000 1.288 114 I HN 0.161 nan 8.210 nan 0.000 0.444 115 N N 6.101 124.812 118.700 0.018 0.000 2.424 115 N HA 0.328 5.068 4.740 -0.000 0.000 0.257 115 N C -2.562 172.965 175.510 0.028 0.000 1.250 115 N CA -1.139 51.916 53.050 0.007 0.000 0.946 115 N CB 0.317 38.805 38.487 0.001 0.000 1.175 115 N HN 0.448 nan 8.380 nan 0.000 0.477 116 P HA -0.006 nan 4.420 nan 0.000 0.264 116 P C 0.599 177.918 177.300 0.032 0.000 1.183 116 P CA 0.977 64.101 63.100 0.040 0.000 0.763 116 P CB 0.361 32.080 31.700 0.032 0.000 0.807 117 G N 1.384 110.205 108.800 0.035 0.000 2.176 117 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 117 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 117 G C -0.061 174.857 174.900 0.030 0.000 0.979 117 G CA -0.237 44.880 45.100 0.029 0.000 0.641 117 G HN 0.556 nan 8.290 nan 0.000 0.530 118 E N 0.036 120.257 120.200 0.036 0.000 2.263 118 E HA 0.653 5.003 4.350 -0.000 0.000 0.264 118 E C 0.046 176.673 176.600 0.045 0.000 0.923 118 E CA -0.817 55.605 56.400 0.036 0.000 0.802 118 E CB 1.696 31.417 29.700 0.034 0.000 1.228 118 E HN 0.476 nan 8.360 nan 0.000 0.417 119 K N -0.263 120.162 120.400 0.043 0.000 2.439 119 K HA 0.727 5.047 4.320 -0.000 0.000 0.260 119 K C -1.053 175.577 176.600 0.050 0.000 1.032 119 K CA -0.686 55.631 56.287 0.051 0.000 0.882 119 K CB 2.459 34.987 32.500 0.046 0.000 1.420 119 K HN 0.430 nan 8.250 nan 0.000 0.455 120 T N 0.236 114.826 114.554 0.059 0.000 2.885 120 T HA 0.498 4.848 4.350 -0.000 0.000 0.322 120 T C -1.804 172.935 174.700 0.065 0.000 1.387 120 T CA -0.803 61.333 62.100 0.059 0.000 1.041 120 T CB 0.994 69.902 68.868 0.066 0.000 1.287 120 T HN 0.570 nan 8.240 nan 0.000 0.491 121 I N 3.860 124.464 120.570 0.057 0.000 2.410 121 I HA 0.532 4.702 4.170 -0.000 0.000 0.286 121 I C -1.057 175.098 176.117 0.063 0.000 1.009 121 I CA -0.943 60.391 61.300 0.056 0.000 1.111 121 I CB 1.803 39.822 38.000 0.033 0.000 1.262 121 I HN 0.408 nan 8.210 nan 0.000 0.443 122 L N 7.328 128.604 121.223 0.088 0.000 2.322 122 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 122 L C -0.510 176.408 176.870 0.081 0.000 1.014 122 L CA -0.168 54.734 54.840 0.103 0.000 0.815 122 L CB 1.468 43.625 42.059 0.163 0.000 1.247 122 L HN 0.590 nan 8.230 nan 0.000 0.421 123 R N 4.672 125.215 120.500 0.072 0.000 2.562 123 R HA 0.672 5.012 4.340 -0.000 0.000 0.298 123 R C -1.788 174.589 176.300 0.129 0.000 0.961 123 R CA -0.575 55.544 56.100 0.033 0.000 0.881 123 R CB 1.234 31.538 30.300 0.007 0.000 1.159 123 R HN 0.671 nan 8.270 nan 0.000 0.450 124 F N 0.682 120.603 119.950 -0.047 0.000 2.613 124 F HA 0.478 5.005 4.527 -0.000 0.000 0.310 124 F C -1.253 174.497 175.800 -0.083 0.000 1.085 124 F CA -1.238 56.724 58.000 -0.063 0.000 0.945 124 F CB 1.319 40.217 39.000 -0.171 0.000 1.298 124 F HN 0.290 nan 8.300 nan 0.000 0.455 125 K N 2.430 122.830 120.400 0.000 0.000 2.312 125 K HA 0.637 4.957 4.320 -0.000 0.000 0.287 125 K C -0.292 176.218 176.600 -0.150 0.000 1.062 125 K CA -0.419 55.646 56.287 -0.370 0.000 0.934 125 K CB 1.099 33.367 32.500 -0.388 0.000 1.027 125 K HN 0.933 nan 8.250 nan 0.000 0.478 126 A N 4.091 126.739 122.820 -0.287 0.000 2.990 126 A HA 0.061 4.381 4.320 -0.000 0.000 0.282 126 A C 1.074 178.603 177.584 -0.091 0.000 1.688 126 A CA -0.292 51.679 52.037 -0.111 0.000 1.391 126 A CB -0.652 18.253 19.000 -0.159 0.000 1.112 126 A HN 0.920 nan 8.150 nan 0.000 0.588 127 T N -1.293 113.224 114.554 -0.062 0.000 3.055 127 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 127 T C 0.656 175.361 174.700 0.009 0.000 1.111 127 T CA 0.889 62.963 62.100 -0.042 0.000 1.118 127 T CB -0.142 68.707 68.868 -0.032 0.000 0.909 127 T HN 0.509 nan 8.240 nan 0.000 0.501 128 K N 2.544 122.962 120.400 0.030 0.000 2.376 128 K HA 0.451 4.771 4.320 -0.000 0.000 0.257 128 K C -3.048 173.691 176.600 0.232 0.000 0.939 128 K CA -2.451 53.914 56.287 0.131 0.000 0.809 128 K CB 2.188 34.803 32.500 0.192 0.000 1.121 128 K HN 0.080 nan 8.250 nan 0.000 0.425 129 P HA 0.322 nan 4.420 nan 0.000 0.285 129 P C -0.317 177.069 177.300 0.143 0.000 1.259 129 P CA -0.076 63.185 63.100 0.269 0.000 0.794 129 P CB 1.585 33.447 31.700 0.271 0.000 0.940 130 G N 1.121 109.926 108.800 0.009 0.000 2.341 130 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 130 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 130 G C -1.132 173.461 174.900 -0.511 0.000 1.298 130 G CA -0.385 44.177 45.100 -0.896 0.000 0.868 130 G HN 0.493 nan 8.290 nan 0.000 0.540 131 V N -2.024 117.460 119.914 -0.717 0.000 2.539 131 V HA 0.932 5.052 4.120 -0.000 0.000 0.292 131 V C -0.565 175.265 176.094 -0.440 0.000 1.045 131 V CA -0.911 61.212 62.300 -0.294 0.000 0.945 131 V CB 0.944 32.659 31.823 -0.179 0.000 0.993 131 V HN 0.776 nan 8.190 nan 0.000 0.464 132 F N 1.432 121.353 119.950 -0.049 0.000 2.591 132 F HA 0.613 5.140 4.527 0.000 0.000 0.309 132 F C 0.043 175.826 175.800 -0.030 0.000 1.098 132 F CA -1.019 56.990 58.000 0.016 0.000 0.937 132 F CB 2.200 41.251 39.000 0.085 0.000 1.250 132 F HN 0.432 nan 8.300 nan 0.000 0.447 133 V N 2.793 122.760 119.914 0.089 0.000 2.843 133 V HA 0.055 4.175 4.120 -0.000 0.000 0.305 133 V C -0.666 175.292 176.094 -0.225 0.000 1.065 133 V CA -0.029 62.170 62.300 -0.169 0.000 1.116 133 V CB 0.487 32.136 31.823 -0.290 0.000 0.968 133 V HN 0.641 nan 8.190 nan 0.000 0.487 134 Y N 2.716 122.835 120.300 -0.302 0.000 2.499 134 Y HA 0.873 5.423 4.550 0.000 0.000 0.347 134 Y C -0.540 175.157 175.900 -0.338 0.000 0.987 134 Y CA -1.442 56.355 58.100 -0.506 0.000 1.044 134 Y CB 1.462 39.422 38.460 -0.833 0.000 1.245 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N -0.145 118.865 119.070 -0.101 0.000 3.014 135 H HA 0.501 5.057 4.556 -0.000 0.000 0.337 135 H C -1.467 173.977 175.328 0.194 0.000 1.320 135 H CA -1.511 54.576 56.048 0.065 0.000 1.128 135 H CB 0.756 30.516 29.762 -0.002 0.000 1.862 135 H HN 1.115 nan 8.280 nan 0.000 0.536 136 C N 1.564 121.159 119.300 0.491 0.000 2.652 136 C HA 0.727 5.187 4.460 -0.000 0.000 0.412 136 C C 0.731 175.912 174.990 0.319 0.000 1.294 136 C CA 0.773 60.001 59.018 0.350 0.000 2.127 136 C CB -1.031 26.884 27.740 0.291 0.000 2.691 136 C HN 0.967 nan 8.230 nan 0.000 0.615 137 A N 6.270 129.176 122.820 0.143 0.000 3.399 137 A HA 0.497 4.817 4.320 -0.000 0.000 0.262 137 A C -2.942 174.645 177.584 0.005 0.000 1.145 137 A CA -0.640 51.473 52.037 0.125 0.000 0.916 137 A CB 0.216 19.324 19.000 0.181 0.000 1.360 137 A HN 0.697 nan 8.150 nan 0.000 0.628 138 P HA 0.387 nan 4.420 nan 0.000 0.282 138 P C -2.701 174.570 177.300 -0.048 0.000 1.274 138 P CA -1.182 61.834 63.100 -0.140 0.000 0.770 138 P CB 0.243 31.734 31.700 -0.348 0.000 0.867 139 P HA -0.038 nan 4.420 nan 0.000 0.261 139 P C 1.196 178.507 177.300 0.018 0.000 1.165 139 P CA 1.573 64.680 63.100 0.012 0.000 0.759 139 P CB -0.034 31.670 31.700 0.006 0.000 0.772 140 G N 2.940 111.766 108.800 0.043 0.000 2.225 140 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 140 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 140 G C 0.510 175.472 174.900 0.103 0.000 0.988 140 G CA 0.115 45.248 45.100 0.056 0.000 0.625 140 G HN 0.496 nan 8.290 nan 0.000 0.527 141 M N 0.661 120.339 119.600 0.131 0.000 2.687 141 M HA 0.321 4.801 4.480 -0.000 0.000 0.413 141 M C 1.828 178.318 176.300 0.316 0.000 1.216 141 M CA -0.016 55.451 55.300 0.278 0.000 0.871 141 M CB 0.438 33.223 32.600 0.308 0.000 1.481 141 M HN 0.054 nan 8.290 nan 0.000 0.521 142 V N 2.501 122.533 119.914 0.197 0.000 2.223 142 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 142 V C -0.280 175.938 176.094 0.207 0.000 1.045 142 V CA 2.280 64.685 62.300 0.174 0.000 1.000 142 V CB -1.728 30.175 31.823 0.133 0.000 0.635 142 V HN 0.249 nan 8.190 nan 0.000 0.445 143 P HA -0.217 nan 4.420 nan 0.000 0.216 143 P C 1.457 178.895 177.300 0.229 0.000 1.150 143 P CA 1.846 65.023 63.100 0.130 0.000 0.837 143 P CB -0.231 31.508 31.700 0.065 0.000 0.786 144 W N 1.136 122.515 121.300 0.130 0.000 2.338 144 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 144 W C 2.458 179.064 176.519 0.146 0.000 1.212 144 W CA 1.536 58.969 57.345 0.146 0.000 1.264 144 W CB -1.305 28.306 29.460 0.252 0.000 1.142 144 W HN 0.103 nan 8.180 nan 0.000 0.512 145 H N -1.332 117.750 119.070 0.020 0.000 2.357 145 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 145 H C 2.184 177.485 175.328 -0.045 0.000 1.082 145 H CA 2.046 58.018 56.048 -0.126 0.000 1.342 145 H CB -0.398 29.366 29.762 0.004 0.000 1.389 145 H HN 0.010 nan 8.280 nan 0.000 0.511 146 V N 1.232 121.232 119.914 0.145 0.000 2.307 146 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 146 V C 2.710 178.817 176.094 0.022 0.000 1.045 146 V CA 1.608 63.950 62.300 0.070 0.000 1.024 146 V CB -0.466 31.344 31.823 -0.022 0.000 0.651 146 V HN 0.372 nan 8.190 nan 0.000 0.449 147 V N -2.754 117.191 119.914 0.053 0.000 3.510 147 V HA 0.086 4.206 4.120 -0.000 0.000 0.270 147 V C 1.612 177.799 176.094 0.156 0.000 1.201 147 V CA 1.407 63.760 62.300 0.088 0.000 1.166 147 V CB -0.193 31.746 31.823 0.194 0.000 0.825 147 V HN 0.413 nan 8.190 nan 0.000 0.484 148 S N 0.864 116.604 115.700 0.068 0.000 2.634 148 S HA 0.482 4.952 4.470 -0.000 0.000 0.221 148 S C 1.572 176.240 174.600 0.112 0.000 0.952 148 S CA 0.653 58.898 58.200 0.076 0.000 0.930 148 S CB 0.163 63.200 63.200 -0.272 0.000 0.780 148 S HN 1.314 nan 8.310 nan 0.000 0.498 149 G N 1.129 109.968 108.800 0.066 0.000 2.157 149 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 149 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 149 G C 0.412 175.343 174.900 0.051 0.000 0.982 149 G CA -0.345 44.784 45.100 0.047 0.000 0.650 149 G HN 0.688 nan 8.290 nan 0.000 0.527 150 G N 0.602 109.430 108.800 0.047 0.000 3.213 150 G HA2 0.540 4.500 3.960 -0.000 0.000 0.263 150 G HA3 0.540 4.500 3.960 -0.000 0.000 0.263 150 G C 0.092 175.214 174.900 0.370 0.000 0.829 150 G CA 0.516 45.688 45.100 0.119 0.000 1.983 150 G HN 1.494 nan 8.290 nan 0.000 0.616 151 N N -0.723 118.157 118.700 0.300 0.000 2.859 151 N HA 0.714 5.454 4.740 -0.000 0.000 0.250 151 N C -0.074 175.298 175.510 -0.230 0.000 1.341 151 N CA -0.356 52.724 53.050 0.049 0.000 0.881 151 N CB 1.089 39.572 38.487 -0.007 0.000 1.516 151 N HN 0.245 nan 8.380 nan 0.000 0.503 152 G N -0.647 107.633 108.800 -0.867 0.000 2.793 152 G HA2 0.903 4.863 3.960 -0.000 0.000 0.248 152 G HA3 0.903 4.863 3.960 -0.000 0.000 0.248 152 G C -1.734 172.612 174.900 -0.924 0.000 1.198 152 G CA -0.267 44.333 45.100 -0.833 0.000 0.865 152 G HN 1.120 nan 8.290 nan 0.000 0.534 153 A N -0.957 121.404 122.820 -0.766 0.000 2.609 153 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 153 A C -1.024 176.504 177.584 -0.095 0.000 1.096 153 A CA -0.170 51.637 52.037 -0.385 0.000 0.684 153 A CB 1.183 19.950 19.000 -0.389 0.000 1.282 153 A HN 1.861 nan 8.150 nan 0.000 0.412 154 I N -1.718 118.899 120.570 0.077 0.000 2.957 154 I HA 0.863 5.033 4.170 -0.000 0.000 0.310 154 I C -0.680 175.475 176.117 0.064 0.000 1.063 154 I CA -1.182 60.164 61.300 0.077 0.000 1.033 154 I CB 2.220 40.334 38.000 0.190 0.000 1.230 154 I HN 0.765 nan 8.210 nan 0.000 0.447 155 M N 4.679 124.291 119.600 0.021 0.000 2.190 155 M HA 0.517 4.997 4.480 -0.000 0.000 0.312 155 M C -1.837 174.506 176.300 0.072 0.000 0.990 155 M CA -0.697 54.635 55.300 0.054 0.000 0.927 155 M CB 1.759 34.342 32.600 -0.028 0.000 1.571 155 M HN 0.539 nan 8.290 nan 0.000 0.427 156 V N 6.810 126.829 119.914 0.174 0.000 2.288 156 V HA 0.317 4.436 4.120 -0.000 0.000 0.266 156 V C 0.044 176.243 176.094 0.174 0.000 1.048 156 V CA -0.532 61.847 62.300 0.131 0.000 0.842 156 V CB 0.499 32.428 31.823 0.177 0.000 1.064 156 V HN 0.824 nan 8.190 nan 0.000 0.472 157 L N 7.004 128.205 121.223 -0.036 0.000 2.417 157 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 157 L C -2.050 174.851 176.870 0.051 0.000 1.158 157 L CA -1.594 53.205 54.840 -0.068 0.000 0.819 157 L CB 1.029 42.898 42.059 -0.317 0.000 1.112 157 L HN 0.366 nan 8.230 nan 0.000 0.458 158 P HA 0.077 nan 4.420 nan 0.000 0.269 158 P C -0.003 177.410 177.300 0.187 0.000 1.209 158 P CA -0.178 62.988 63.100 0.111 0.000 0.776 158 P CB 0.469 32.206 31.700 0.061 0.000 0.876 159 R N 2.222 122.818 120.500 0.159 0.000 2.159 159 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 159 R C 1.369 177.714 176.300 0.074 0.000 1.131 159 R CA 1.255 57.426 56.100 0.120 0.000 0.982 159 R CB -0.241 30.086 30.300 0.044 0.000 0.868 159 R HN 0.645 nan 8.270 nan 0.000 0.453 160 E N 0.705 120.958 120.200 0.088 0.000 2.419 160 E HA 0.111 4.461 4.350 -0.000 0.000 0.190 160 E C 0.603 177.277 176.600 0.124 0.000 1.040 160 E CA 0.519 56.980 56.400 0.102 0.000 0.900 160 E CB 0.110 29.876 29.700 0.110 0.000 1.054 160 E HN 0.259 nan 8.360 nan 0.000 0.462 161 G N 1.274 110.121 108.800 0.078 0.000 2.750 161 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 161 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 161 G C -0.414 174.430 174.900 -0.094 0.000 1.367 161 G CA -0.163 44.921 45.100 -0.026 0.000 0.871 161 G HN 0.250 nan 8.290 nan 0.000 0.560 162 L N 0.529 121.606 121.223 -0.244 0.000 2.395 162 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 162 L C 0.622 177.301 176.870 -0.319 0.000 1.133 162 L CA -0.516 54.142 54.840 -0.303 0.000 0.812 162 L CB 1.125 42.966 42.059 -0.363 0.000 1.125 162 L HN 0.689 nan 8.230 nan 0.000 0.452 163 H N -1.023 117.985 119.070 -0.102 0.000 2.894 163 H HA 0.304 4.860 4.556 -0.000 0.000 0.368 163 H C -0.777 174.533 175.328 -0.030 0.000 1.181 163 H CA -0.894 55.103 56.048 -0.085 0.000 1.146 163 H CB 1.367 31.099 29.762 -0.050 0.000 1.839 163 H HN 0.632 nan 8.280 nan 0.000 0.557 164 D N -0.371 119.999 120.400 -0.051 0.000 2.440 164 D HA 0.100 4.740 4.640 -0.000 0.000 0.269 164 D C 1.564 177.892 176.300 0.046 0.000 1.249 164 D CA -0.214 53.710 54.000 -0.128 0.000 1.055 164 D CB -0.078 40.518 40.800 -0.339 0.000 1.104 164 D HN 0.662 nan 8.370 nan 0.000 0.561 165 G N -1.479 107.343 108.800 0.036 0.000 2.559 165 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 165 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 165 G C 0.748 175.675 174.900 0.045 0.000 1.126 165 G CA 0.265 45.401 45.100 0.059 0.000 0.778 165 G HN 0.508 nan 8.290 nan 0.000 0.543 166 K N -0.786 119.634 120.400 0.033 0.000 2.619 166 K HA 0.386 4.706 4.320 -0.000 0.000 0.201 166 K C 1.097 177.709 176.600 0.020 0.000 1.090 166 K CA 0.130 56.430 56.287 0.022 0.000 1.063 166 K CB 1.167 33.679 32.500 0.019 0.000 0.810 166 K HN 0.170 nan 8.250 nan 0.000 0.506 167 G N 1.553 110.373 108.800 0.034 0.000 2.175 167 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 167 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 167 G C -0.125 174.866 174.900 0.152 0.000 0.982 167 G CA -0.117 45.009 45.100 0.042 0.000 0.641 167 G HN 0.176 nan 8.290 nan 0.000 0.527 168 K N 1.227 121.676 120.400 0.083 0.000 2.249 168 K HA 0.710 5.030 4.320 -0.000 0.000 0.280 168 K C 0.800 177.355 176.600 -0.074 0.000 1.033 168 K CA 0.559 56.857 56.287 0.018 0.000 0.946 168 K CB 1.163 33.634 32.500 -0.049 0.000 1.005 168 K HN 0.671 nan 8.250 nan 0.000 0.469 169 A N 3.957 126.669 122.820 -0.179 0.000 2.477 169 A HA 0.277 4.597 4.320 -0.000 0.000 0.246 169 A C -0.592 176.755 177.584 -0.395 0.000 1.078 169 A CA -0.045 51.702 52.037 -0.483 0.000 0.770 169 A CB -0.113 18.665 19.000 -0.369 0.000 1.011 169 A HN 0.678 nan 8.150 nan 0.000 0.494 170 L N 2.825 123.770 121.223 -0.463 0.000 2.342 170 L HA 0.370 4.710 4.340 -0.000 0.000 0.276 170 L C -0.404 176.354 176.870 -0.186 0.000 0.997 170 L CA -0.186 54.369 54.840 -0.474 0.000 0.838 170 L CB 1.913 43.510 42.059 -0.769 0.000 1.224 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 T N 1.935 116.487 114.554 -0.003 0.000 2.809 171 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 171 T C -0.518 174.304 174.700 0.203 0.000 1.015 171 T CA -0.435 61.656 62.100 -0.014 0.000 0.954 171 T CB 0.392 69.202 68.868 -0.097 0.000 0.950 171 T HN 0.276 nan 8.240 nan 0.000 0.450 172 Y N 0.906 121.350 120.300 0.240 0.000 2.304 172 Y HA 0.451 5.001 4.550 -0.000 0.000 0.327 172 Y C 0.826 176.724 175.900 -0.003 0.000 1.209 172 Y CA -1.082 57.056 58.100 0.063 0.000 1.299 172 Y CB 0.483 38.934 38.460 -0.015 0.000 1.249 172 Y HN 0.411 nan 8.280 nan 0.000 0.519 173 D N 1.324 121.800 120.400 0.127 0.000 2.162 173 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 173 D C 0.184 176.548 176.300 0.108 0.000 0.967 173 D CA 1.260 55.303 54.000 0.072 0.000 0.840 173 D CB 0.252 41.077 40.800 0.042 0.000 0.972 173 D HN 0.755 nan 8.370 nan 0.000 0.482 174 K N -0.380 120.102 120.400 0.137 0.000 2.533 174 K HA 0.587 4.907 4.320 -0.000 0.000 0.272 174 K C -1.455 175.108 176.600 -0.063 0.000 0.985 174 K CA -0.841 55.475 56.287 0.048 0.000 0.876 174 K CB 2.441 34.891 32.500 -0.083 0.000 1.452 174 K HN -0.061 nan 8.250 nan 0.000 0.439 175 I N 1.129 121.571 120.570 -0.212 0.000 2.647 175 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 175 I C -1.900 174.004 176.117 -0.355 0.000 1.078 175 I CA -0.881 60.236 61.300 -0.305 0.000 1.048 175 I CB 1.637 39.438 38.000 -0.331 0.000 1.239 175 I HN 0.689 nan 8.210 nan 0.000 0.421 176 Y N 5.949 126.223 120.300 -0.044 0.000 2.499 176 Y HA 0.430 4.980 4.550 -0.000 0.000 0.347 176 Y C -1.131 174.758 175.900 -0.018 0.000 0.987 176 Y CA -0.571 57.484 58.100 -0.075 0.000 1.044 176 Y CB 1.771 40.140 38.460 -0.152 0.000 1.245 176 Y HN 0.418 nan 8.280 nan 0.000 0.461 177 Y N 2.400 122.704 120.300 0.006 0.000 2.328 177 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 177 Y C -1.452 174.355 175.900 -0.155 0.000 0.958 177 Y CA -1.838 56.223 58.100 -0.066 0.000 1.167 177 Y CB 0.877 39.309 38.460 -0.047 0.000 1.151 177 Y HN 0.351 nan 8.280 nan 0.000 0.470 178 V N 6.654 126.269 119.914 -0.499 0.000 2.311 178 V HA 0.516 4.636 4.120 -0.000 0.000 0.275 178 V C 0.526 176.053 176.094 -0.944 0.000 1.022 178 V CA -0.465 61.372 62.300 -0.771 0.000 0.830 178 V CB 1.009 32.352 31.823 -0.799 0.000 1.012 178 V HN 1.000 nan 8.190 nan 0.000 0.452 179 G N 3.560 111.780 108.800 -0.967 0.000 2.320 179 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 179 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 179 G C -0.469 174.270 174.900 -0.268 0.000 1.126 179 G CA -0.297 44.444 45.100 -0.599 0.000 0.896 179 G HN 0.711 nan 8.290 nan 0.000 0.436 180 E N 1.475 121.602 120.200 -0.121 0.000 2.175 180 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 180 E C -0.786 175.777 176.600 -0.061 0.000 0.969 180 E CA -0.701 55.745 56.400 0.077 0.000 0.796 180 E CB 1.225 31.102 29.700 0.297 0.000 1.104 180 E HN 0.322 nan 8.360 nan 0.000 0.395 181 Q N 3.569 123.271 119.800 -0.164 0.000 2.325 181 Q HA 0.204 4.544 4.340 -0.000 0.000 0.270 181 Q C -1.751 173.982 176.000 -0.444 0.000 1.020 181 Q CA -0.826 54.749 55.803 -0.381 0.000 0.785 181 Q CB 1.331 29.690 28.738 -0.631 0.000 1.259 181 Q HN 0.556 nan 8.270 nan 0.000 0.452 182 D N 3.311 123.502 120.400 -0.348 0.000 2.280 182 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 182 D C -0.759 175.335 176.300 -0.343 0.000 1.129 182 D CA -0.116 53.715 54.000 -0.281 0.000 0.848 182 D CB 0.407 41.160 40.800 -0.079 0.000 1.107 182 D HN 0.207 nan 8.370 nan 0.000 0.471 183 F N 0.995 120.831 119.950 -0.189 0.000 2.507 183 F HA 0.394 4.921 4.527 0.000 0.000 0.327 183 F C -0.440 175.165 175.800 -0.324 0.000 1.068 183 F CA -1.030 56.910 58.000 -0.099 0.000 0.965 183 F CB 1.547 40.467 39.000 -0.132 0.000 1.192 183 F HN 0.185 nan 8.300 nan 0.000 0.476 184 Y N 1.398 121.875 120.300 0.295 0.000 2.681 184 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 184 Y C -0.760 175.259 175.900 0.199 0.000 1.029 184 Y CA -0.983 57.245 58.100 0.212 0.000 1.279 184 Y CB 1.128 39.684 38.460 0.158 0.000 1.096 184 Y HN 0.150 nan 8.280 nan 0.000 0.580 185 V N 4.682 124.766 119.914 0.284 0.000 2.383 185 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 185 V C -2.135 174.186 176.094 0.378 0.000 1.036 185 V CA -2.339 60.115 62.300 0.256 0.000 0.889 185 V CB 1.224 33.071 31.823 0.039 0.000 0.985 185 V HN 0.413 nan 8.190 nan 0.000 0.459 186 P HA 0.248 nan 4.420 nan 0.000 0.268 186 P C -0.349 177.114 177.300 0.271 0.000 1.208 186 P CA -0.001 63.270 63.100 0.286 0.000 0.777 186 P CB 0.604 32.495 31.700 0.319 0.000 0.875 187 R N 1.256 121.837 120.500 0.135 0.000 2.807 187 R HA 0.330 4.670 4.340 -0.000 0.000 0.276 187 R C -0.083 176.214 176.300 -0.004 0.000 0.979 187 R CA -0.800 55.302 56.100 0.004 0.000 0.928 187 R CB 1.337 31.564 30.300 -0.123 0.000 1.191 187 R HN 0.525 nan 8.270 nan 0.000 0.471 188 D N 0.150 120.525 120.400 -0.042 0.000 2.440 188 D HA -0.002 4.638 4.640 -0.000 0.000 0.269 188 D C 0.554 176.828 176.300 -0.044 0.000 1.249 188 D CA -0.276 53.703 54.000 -0.035 0.000 1.055 188 D CB 0.541 41.316 40.800 -0.042 0.000 1.104 188 D HN 0.301 nan 8.370 nan 0.000 0.561 189 E N -0.940 119.239 120.200 -0.035 0.000 2.274 189 E HA -0.080 4.269 4.350 -0.000 0.000 0.194 189 E C 0.842 177.416 176.600 -0.043 0.000 0.996 189 E CA 0.430 56.810 56.400 -0.033 0.000 0.840 189 E CB -0.195 29.491 29.700 -0.023 0.000 0.772 189 E HN 0.379 nan 8.360 nan 0.000 0.491 190 N N 0.066 118.735 118.700 -0.051 0.000 2.461 190 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 190 N C 0.902 176.362 175.510 -0.084 0.000 1.134 190 N CA 0.855 53.871 53.050 -0.058 0.000 0.878 190 N CB 0.594 39.051 38.487 -0.051 0.000 0.972 190 N HN 0.244 nan 8.380 nan 0.000 0.456 191 G N 0.677 109.411 108.800 -0.110 0.000 2.147 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 191 G C 0.077 174.810 174.900 -0.277 0.000 1.005 191 G CA 0.464 45.459 45.100 -0.175 0.000 0.713 191 G HN 0.392 nan 8.290 nan 0.000 0.515 192 K N 0.125 120.392 120.400 -0.222 0.000 2.182 192 K HA 0.657 4.977 4.320 -0.000 0.000 0.262 192 K C 0.092 176.573 176.600 -0.199 0.000 0.957 192 K CA -1.136 55.023 56.287 -0.213 0.000 0.842 192 K CB 0.438 32.887 32.500 -0.086 0.000 1.099 192 K HN 0.149 nan 8.250 nan 0.000 0.438 193 Y N 2.403 122.714 120.300 0.019 0.000 2.425 193 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 193 Y C 0.677 176.572 175.900 -0.009 0.000 1.157 193 Y CA 0.154 58.273 58.100 0.031 0.000 1.372 193 Y CB 0.755 39.247 38.460 0.053 0.000 1.253 193 Y HN 0.316 nan 8.280 nan 0.000 0.536 194 K N 3.712 124.200 120.400 0.146 0.000 2.144 194 K HA 0.330 4.651 4.320 -0.000 0.000 0.270 194 K C -0.636 175.896 176.600 -0.115 0.000 1.005 194 K CA -0.784 55.462 56.287 -0.068 0.000 0.932 194 K CB 0.862 33.253 32.500 -0.182 0.000 1.021 194 K HN 0.510 nan 8.250 nan 0.000 0.462 195 K N 2.216 122.460 120.400 -0.261 0.000 2.203 195 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 195 K C -1.092 175.298 176.600 -0.349 0.000 0.944 195 K CA -0.741 55.454 56.287 -0.155 0.000 0.829 195 K CB 1.260 33.724 32.500 -0.060 0.000 1.125 195 K HN 0.390 nan 8.250 nan 0.000 0.430 196 Y N -0.006 120.392 120.300 0.164 0.000 2.570 196 Y HA 0.157 4.707 4.550 -0.000 0.000 0.345 196 Y C 1.197 177.240 175.900 0.237 0.000 1.014 196 Y CA -0.808 57.391 58.100 0.166 0.000 1.063 196 Y CB 1.953 40.497 38.460 0.140 0.000 1.272 196 Y HN 0.644 nan 8.280 nan 0.000 0.477 197 E N 1.160 121.518 120.200 0.264 0.000 2.076 197 E HA 0.193 4.543 4.350 -0.000 0.000 0.190 197 E C -0.141 176.520 176.600 0.102 0.000 0.979 197 E CA 0.757 57.264 56.400 0.178 0.000 0.807 197 E CB 0.315 30.078 29.700 0.104 0.000 0.761 197 E HN 0.588 nan 8.360 nan 0.000 0.454 198 A N -0.323 122.448 122.820 -0.081 0.000 2.469 198 A HA 0.435 4.755 4.320 -0.000 0.000 0.299 198 A C -2.263 175.001 177.584 -0.533 0.000 1.098 198 A CA -1.380 50.484 52.037 -0.288 0.000 0.737 198 A CB 0.868 19.819 19.000 -0.083 0.000 1.312 198 A HN -0.181 nan 8.150 nan 0.000 0.414 199 P HA -0.171 nan 4.420 nan 0.000 0.216 199 P C 1.644 179.019 177.300 0.124 0.000 1.157 199 P CA 2.467 65.450 63.100 -0.195 0.000 0.880 199 P CB 0.135 31.794 31.700 -0.069 0.000 0.791 200 G N -0.523 108.340 108.800 0.106 0.000 2.448 200 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 200 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 200 G C 1.109 176.004 174.900 -0.008 0.000 1.127 200 G CA 0.733 45.891 45.100 0.097 0.000 0.766 200 G HN 0.193 nan 8.290 nan 0.000 0.552 201 D N 0.984 121.366 120.400 -0.030 0.000 2.218 201 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 201 D C 2.563 178.739 176.300 -0.207 0.000 0.976 201 D CA 1.089 55.081 54.000 -0.015 0.000 0.853 201 D CB -0.162 40.706 40.800 0.114 0.000 0.939 201 D HN 0.365 nan 8.370 nan 0.000 0.481 202 A N -0.516 122.028 122.820 -0.459 0.000 2.218 202 A HA -0.028 4.292 4.320 -0.000 0.000 0.209 202 A C 1.835 179.173 177.584 -0.409 0.000 1.168 202 A CA -0.027 51.460 52.037 -0.917 0.000 0.804 202 A CB -0.574 17.920 19.000 -0.844 0.000 0.834 202 A HN 0.275 nan 8.150 nan 0.000 0.482 203 Y N 1.036 121.063 120.300 -0.454 0.000 2.070 203 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 203 Y C 2.388 177.990 175.900 -0.498 0.000 1.148 203 Y CA 2.327 59.980 58.100 -0.744 0.000 1.125 203 Y CB 0.030 37.946 38.460 -0.906 0.000 0.975 203 Y HN 0.344 nan 8.280 nan 0.000 0.492 204 E N 0.155 120.107 120.200 -0.414 0.000 2.077 204 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 204 E C 1.807 178.225 176.600 -0.304 0.000 0.989 204 E CA 1.513 57.676 56.400 -0.394 0.000 0.800 204 E CB -0.391 29.223 29.700 -0.143 0.000 0.746 204 E HN 0.605 nan 8.360 nan 0.000 0.452 205 D N 0.098 120.386 120.400 -0.186 0.000 2.149 205 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 205 D C 1.907 178.154 176.300 -0.088 0.000 0.990 205 D CA 1.291 55.246 54.000 -0.074 0.000 0.839 205 D CB -0.394 40.441 40.800 0.059 0.000 0.948 205 D HN 0.111 nan 8.370 nan 0.000 0.460 206 T N 0.118 114.568 114.554 -0.172 0.000 2.777 206 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 206 T C 2.209 176.811 174.700 -0.163 0.000 1.040 206 T CA 0.511 62.559 62.100 -0.087 0.000 1.141 206 T CB -0.229 68.620 68.868 -0.031 0.000 0.868 206 T HN -0.034 nan 8.240 nan 0.000 0.444 207 V N 1.624 121.306 119.914 -0.386 0.000 2.407 207 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 207 V C 2.482 178.451 176.094 -0.207 0.000 1.055 207 V CA 1.686 63.758 62.300 -0.380 0.000 1.049 207 V CB -0.504 30.947 31.823 -0.619 0.000 0.662 207 V HN 0.448 nan 8.190 nan 0.000 0.455 208 K N -0.049 120.256 120.400 -0.159 0.000 2.057 208 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 208 K C 1.998 178.588 176.600 -0.018 0.000 1.049 208 K CA 1.701 57.942 56.287 -0.076 0.000 0.931 208 K CB -0.151 32.319 32.500 -0.051 0.000 0.714 208 K HN 0.348 nan 8.250 nan 0.000 0.440 209 V N 1.376 121.305 119.914 0.025 0.000 2.427 209 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 209 V C 2.341 178.513 176.094 0.131 0.000 1.051 209 V CA 1.829 64.205 62.300 0.126 0.000 1.048 209 V CB -0.415 31.541 31.823 0.222 0.000 0.666 209 V HN 0.380 nan 8.190 nan 0.000 0.456 210 M N -0.570 119.003 119.600 -0.045 0.000 2.149 210 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 210 M C 2.391 178.596 176.300 -0.158 0.000 1.064 210 M CA 1.822 56.931 55.300 -0.319 0.000 1.102 210 M CB -0.467 31.913 32.600 -0.367 0.000 1.369 210 M HN 0.173 nan 8.290 nan 0.000 0.408 211 R N -0.231 120.220 120.500 -0.082 0.000 2.193 211 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 211 R C 2.218 178.520 176.300 0.004 0.000 1.110 211 R CA 1.746 57.820 56.100 -0.043 0.000 0.988 211 R CB -0.689 29.585 30.300 -0.042 0.000 0.871 211 R HN 0.543 nan 8.270 nan 0.000 0.458 212 T N -1.399 113.182 114.554 0.044 0.000 3.035 212 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 212 T C 1.156 175.915 174.700 0.098 0.000 1.109 212 T CA 0.501 62.645 62.100 0.073 0.000 1.119 212 T CB -0.220 68.707 68.868 0.098 0.000 0.900 212 T HN 0.316 nan 8.240 nan 0.000 0.503 213 L N 0.305 121.602 121.223 0.124 0.000 4.001 213 L HA -0.140 4.200 4.340 -0.000 0.000 0.413 213 L C -0.461 176.548 176.870 0.231 0.000 1.185 213 L CA 0.604 55.544 54.840 0.168 0.000 0.963 213 L CB -2.846 39.266 42.059 0.089 0.000 1.976 213 L HN 0.382 nan 8.230 nan 0.000 0.939 214 T N 0.524 115.240 114.554 0.270 0.000 2.991 214 T HA 0.413 4.763 4.350 -0.000 0.000 0.347 214 T C -2.152 172.584 174.700 0.060 0.000 1.122 214 T CA -1.021 61.164 62.100 0.142 0.000 1.062 214 T CB 1.754 70.676 68.868 0.090 0.000 1.043 214 T HN -0.019 nan 8.240 nan 0.000 0.491 215 P HA 0.118 nan 4.420 nan 0.000 0.269 215 P C 1.111 178.269 177.300 -0.237 0.000 1.209 215 P CA -0.200 62.517 63.100 -0.637 0.000 0.776 215 P CB 0.805 32.118 31.700 -0.645 0.000 0.876 216 T N -1.121 113.354 114.554 -0.132 0.000 3.014 216 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 216 T C 0.282 174.874 174.700 -0.180 0.000 1.078 216 T CA 0.937 63.045 62.100 0.014 0.000 1.135 216 T CB -0.532 68.508 68.868 0.288 0.000 0.895 216 T HN 0.505 nan 8.240 nan 0.000 0.480 217 H N -0.688 118.307 119.070 -0.124 0.000 2.806 217 H HA 0.719 5.275 4.556 0.000 0.000 0.367 217 H C -1.438 173.813 175.328 -0.129 0.000 1.136 217 H CA -0.905 55.088 56.048 -0.092 0.000 1.178 217 H CB 2.281 32.031 29.762 -0.019 0.000 1.718 217 H HN 0.029 nan 8.280 nan 0.000 0.540 218 V N 3.288 123.167 119.914 -0.058 0.000 2.488 218 V HA 0.507 4.627 4.120 -0.000 0.000 0.293 218 V C -0.618 175.333 176.094 -0.239 0.000 1.027 218 V CA -0.785 61.419 62.300 -0.159 0.000 0.862 218 V CB 1.385 33.092 31.823 -0.194 0.000 1.008 218 V HN 0.686 nan 8.190 nan 0.000 0.428 219 V N 1.128 120.909 119.914 -0.222 0.000 3.040 219 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 219 V C -1.179 174.797 176.094 -0.197 0.000 1.115 219 V CA -0.838 61.313 62.300 -0.248 0.000 0.998 219 V CB 2.416 34.225 31.823 -0.023 0.000 1.042 219 V HN 0.421 nan 8.190 nan 0.000 0.433 220 F N 1.454 121.334 119.950 -0.115 0.000 2.422 220 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 220 F C 1.285 176.989 175.800 -0.160 0.000 1.095 220 F CA -0.755 57.144 58.000 -0.169 0.000 1.038 220 F CB 0.620 39.519 39.000 -0.169 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.456 120.155 118.700 -0.001 0.000 2.721 221 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 221 N C 1.007 176.514 175.510 -0.004 0.000 1.072 221 N CA 0.692 53.706 53.050 -0.060 0.000 0.710 221 N CB -0.703 37.728 38.487 -0.094 0.000 0.993 221 N HN 1.172 nan 8.380 nan 0.000 0.547 222 G N -2.078 106.743 108.800 0.035 0.000 2.199 222 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.254 222 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.254 222 G C -0.026 174.943 174.900 0.115 0.000 0.982 222 G CA 0.683 45.849 45.100 0.110 0.000 0.632 222 G HN 1.374 nan 8.290 nan 0.000 0.529 223 A N -1.195 121.656 122.820 0.052 0.000 2.605 223 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 223 A C -0.126 177.446 177.584 -0.019 0.000 1.062 223 A CA 0.104 52.146 52.037 0.009 0.000 0.682 223 A CB 1.094 20.077 19.000 -0.028 0.000 1.278 223 A HN 1.484 nan 8.150 nan 0.000 0.410 224 V N 1.647 121.547 119.914 -0.022 0.000 2.584 224 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 224 V C 1.732 177.792 176.094 -0.056 0.000 1.035 224 V CA 2.187 64.457 62.300 -0.050 0.000 1.172 224 V CB 0.255 32.065 31.823 -0.021 0.000 0.896 224 V HN 2.492 nan 8.190 nan 0.000 0.486 225 G N 3.912 112.661 108.800 -0.084 0.000 2.168 225 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 225 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 225 G C 0.998 175.851 174.900 -0.077 0.000 0.977 225 G CA 0.549 45.596 45.100 -0.089 0.000 0.659 225 G HN 1.444 nan 8.290 nan 0.000 0.533 226 A N -0.544 122.241 122.820 -0.058 0.000 1.978 226 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 226 A C 1.859 179.399 177.584 -0.074 0.000 1.170 226 A CA 1.607 53.615 52.037 -0.048 0.000 0.636 226 A CB -0.130 18.852 19.000 -0.031 0.000 0.810 226 A HN 0.943 nan 8.150 nan 0.000 0.448 227 L N 0.845 122.012 121.223 -0.094 0.000 3.094 227 L HA 0.209 4.549 4.340 -0.000 0.000 0.254 227 L C 0.456 177.217 176.870 -0.181 0.000 1.298 227 L CA -0.026 54.720 54.840 -0.157 0.000 1.050 227 L CB -0.188 41.760 42.059 -0.185 0.000 1.420 227 L HN 0.471 nan 8.230 nan 0.000 0.548 228 T N -4.511 109.946 114.554 -0.162 0.000 2.831 228 T HA 0.806 5.156 4.350 -0.000 0.000 0.287 228 T C 0.724 175.406 174.700 -0.031 0.000 1.070 228 T CA 0.036 62.033 62.100 -0.171 0.000 1.010 228 T CB 2.350 70.994 68.868 -0.374 0.000 1.264 228 T HN 0.273 nan 8.240 nan 0.000 0.532 229 G N 1.916 110.754 108.800 0.063 0.000 2.611 229 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.301 229 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.301 229 G C 0.518 175.450 174.900 0.052 0.000 1.233 229 G CA 1.040 46.181 45.100 0.069 0.000 0.993 229 G HN 1.314 nan 8.290 nan 0.000 0.553 230 D N 0.568 120.991 120.400 0.037 0.000 2.363 230 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 230 D C 1.573 177.894 176.300 0.033 0.000 0.994 230 D CA 1.207 55.230 54.000 0.038 0.000 0.890 230 D CB -0.002 40.821 40.800 0.038 0.000 0.906 230 D HN 0.391 nan 8.370 nan 0.000 0.530 231 K N 0.435 120.840 120.400 0.009 0.000 2.372 231 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 231 K C 0.525 177.066 176.600 -0.098 0.000 1.022 231 K CA -0.267 56.010 56.287 -0.018 0.000 1.125 231 K CB 0.525 33.009 32.500 -0.027 0.000 0.855 231 K HN 0.192 nan 8.250 nan 0.000 0.524 232 A N 1.498 124.273 122.820 -0.075 0.000 2.531 232 A HA 0.129 4.449 4.320 -0.000 0.000 0.236 232 A C 0.498 177.916 177.584 -0.277 0.000 1.062 232 A CA 0.041 51.994 52.037 -0.140 0.000 0.760 232 A CB -0.049 18.952 19.000 0.001 0.000 0.995 232 A HN 0.255 nan 8.150 nan 0.000 0.501 233 M N 1.498 120.729 119.600 -0.616 0.000 2.226 233 M HA 0.319 4.799 4.480 -0.000 0.000 0.324 233 M C 0.760 176.810 176.300 -0.417 0.000 1.112 233 M CA 0.584 55.328 55.300 -0.926 0.000 1.176 233 M CB 0.683 32.053 32.600 -2.049 0.000 1.430 233 M HN 0.879 nan 8.290 nan 0.000 0.462 234 T N -0.697 113.843 114.554 -0.023 0.000 2.906 234 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 234 T C -0.903 173.930 174.700 0.223 0.000 1.061 234 T CA -0.879 61.303 62.100 0.136 0.000 1.000 234 T CB 2.068 71.010 68.868 0.124 0.000 1.103 234 T HN 0.885 nan 8.240 nan 0.000 0.486 235 A N 0.647 123.485 122.820 0.031 0.000 2.557 235 A HA 1.012 5.332 4.320 -0.000 0.000 0.292 235 A C -1.206 176.303 177.584 -0.125 0.000 1.139 235 A CA -0.686 51.299 52.037 -0.087 0.000 0.665 235 A CB 0.877 19.641 19.000 -0.394 0.000 1.285 235 A HN 1.832 nan 8.150 nan 0.000 0.433 236 A N -0.559 122.211 122.820 -0.083 0.000 2.469 236 A HA 0.704 5.024 4.320 -0.000 0.000 0.299 236 A C -0.463 177.128 177.584 0.011 0.000 1.098 236 A CA -0.503 51.519 52.037 -0.026 0.000 0.737 236 A CB 0.958 19.968 19.000 0.017 0.000 1.312 236 A HN 1.643 nan 8.150 nan 0.000 0.414 237 V N 1.394 121.337 119.914 0.049 0.000 2.644 237 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 237 V C 1.646 177.772 176.094 0.054 0.000 1.053 237 V CA 2.266 64.614 62.300 0.079 0.000 1.186 237 V CB 0.194 32.061 31.823 0.074 0.000 0.895 237 V HN 2.171 nan 8.190 nan 0.000 0.490 238 G N 3.527 112.355 108.800 0.046 0.000 2.241 238 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 238 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 238 G C 0.226 175.142 174.900 0.027 0.000 0.998 238 G CA 0.308 45.421 45.100 0.022 0.000 0.621 238 G HN 0.755 nan 8.290 nan 0.000 0.519 239 E N 1.033 121.266 120.200 0.056 0.000 2.331 239 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 239 E C 0.039 176.666 176.600 0.046 0.000 1.036 239 E CA -0.457 55.978 56.400 0.060 0.000 0.864 239 E CB 0.361 30.103 29.700 0.071 0.000 1.035 239 E HN 0.297 nan 8.360 nan 0.000 0.408 240 K N 2.808 123.201 120.400 -0.012 0.000 2.240 240 K HA 0.370 4.690 4.320 -0.000 0.000 0.271 240 K C -1.270 175.199 176.600 -0.218 0.000 1.018 240 K CA -0.664 55.517 56.287 -0.176 0.000 0.874 240 K CB 1.739 34.182 32.500 -0.095 0.000 1.098 240 K HN 0.211 nan 8.250 nan 0.000 0.458 241 V N 4.151 123.873 119.914 -0.319 0.000 2.588 241 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 241 V C -0.869 175.053 176.094 -0.286 0.000 1.042 241 V CA -1.064 61.147 62.300 -0.149 0.000 0.877 241 V CB 1.762 33.674 31.823 0.148 0.000 0.996 241 V HN 0.572 nan 8.190 nan 0.000 0.425 242 L N 5.854 126.933 121.223 -0.240 0.000 2.282 242 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 242 L C -0.567 176.284 176.870 -0.031 0.000 1.033 242 L CA 0.198 54.945 54.840 -0.154 0.000 0.807 242 L CB 1.041 42.871 42.059 -0.381 0.000 1.209 242 L HN 0.556 nan 8.230 nan 0.000 0.423 243 I N 6.012 126.637 120.570 0.091 0.000 2.328 243 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 243 I C -0.522 175.718 176.117 0.205 0.000 1.012 243 I CA -0.740 60.640 61.300 0.132 0.000 1.195 243 I CB 1.476 39.523 38.000 0.079 0.000 1.350 243 I HN 0.224 nan 8.210 nan 0.000 0.464 244 V N 5.783 125.809 119.914 0.186 0.000 2.498 244 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 244 V C -0.347 175.950 176.094 0.338 0.000 1.048 244 V CA -0.325 62.123 62.300 0.247 0.000 0.967 244 V CB 1.012 32.935 31.823 0.167 0.000 0.988 244 V HN 0.649 nan 8.190 nan 0.000 0.473 245 H N 2.653 121.873 119.070 0.249 0.000 2.689 245 H HA 0.627 5.183 4.556 0.000 0.000 0.346 245 H C -0.257 175.178 175.328 0.178 0.000 1.037 245 H CA -0.214 55.952 56.048 0.197 0.000 1.234 245 H CB 1.532 31.438 29.762 0.240 0.000 1.572 245 H HN 0.801 nan 8.280 nan 0.000 0.524 246 S N 4.552 120.426 115.700 0.291 0.000 2.600 246 S HA 0.486 4.956 4.470 -0.000 0.000 0.300 246 S C -1.025 173.675 174.600 0.166 0.000 1.087 246 S CA -0.925 57.409 58.200 0.224 0.000 0.965 246 S CB 2.417 65.738 63.200 0.202 0.000 1.089 246 S HN 0.627 nan 8.310 nan 0.000 0.496 247 Q N 0.492 120.348 119.800 0.093 0.000 2.406 247 Q HA 0.487 4.827 4.340 -0.000 0.000 0.244 247 Q C 0.003 176.000 176.000 -0.004 0.000 0.884 247 Q CA -0.340 55.485 55.803 0.037 0.000 0.813 247 Q CB 1.661 30.423 28.738 0.039 0.000 1.368 247 Q HN 0.965 nan 8.270 nan 0.000 0.439 248 A N 3.103 125.899 122.820 -0.040 0.000 2.123 248 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 248 A C 1.197 178.728 177.584 -0.088 0.000 1.152 248 A CA 1.482 53.474 52.037 -0.076 0.000 0.728 248 A CB 0.173 19.103 19.000 -0.117 0.000 0.814 248 A HN 0.617 nan 8.150 nan 0.000 0.464 249 N N -1.751 116.917 118.700 -0.052 0.000 2.266 249 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 249 N C 0.171 175.685 175.510 0.007 0.000 1.211 249 N CA 0.046 53.078 53.050 -0.031 0.000 0.881 249 N CB 0.526 39.003 38.487 -0.017 0.000 1.153 249 N HN 0.344 nan 8.380 nan 0.000 0.489 250 R N 0.092 120.595 120.500 0.006 0.000 2.643 250 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 250 R C -1.554 174.731 176.300 -0.025 0.000 1.037 250 R CA -0.636 55.474 56.100 0.018 0.000 0.894 250 R CB 0.919 31.250 30.300 0.052 0.000 1.238 250 R HN -0.004 nan 8.270 nan 0.000 0.459 251 D N 1.093 121.475 120.400 -0.030 0.000 2.400 251 D HA 0.145 4.785 4.640 -0.000 0.000 0.238 251 D C -0.163 176.045 176.300 -0.152 0.000 1.157 251 D CA 0.727 54.639 54.000 -0.147 0.000 0.889 251 D CB 1.464 42.264 40.800 0.001 0.000 1.199 251 D HN 0.439 nan 8.370 nan 0.000 0.436 252 T N -0.625 113.738 114.554 -0.318 0.000 2.816 252 T HA 0.578 4.928 4.350 -0.000 0.000 0.299 252 T C -1.511 173.008 174.700 -0.302 0.000 1.230 252 T CA -0.987 60.980 62.100 -0.222 0.000 1.007 252 T CB 1.044 69.826 68.868 -0.143 0.000 1.289 252 T HN 0.517 nan 8.240 nan 0.000 0.508 253 R N 1.885 122.264 120.500 -0.202 0.000 2.718 253 R HA 0.397 4.737 4.340 -0.000 0.000 0.266 253 R C -3.205 172.853 176.300 -0.404 0.000 1.776 253 R CA -1.770 54.228 56.100 -0.171 0.000 1.567 253 R CB 0.693 31.033 30.300 0.066 0.000 1.336 253 R HN 0.315 nan 8.270 nan 0.000 0.619 254 P HA 0.025 nan 4.420 nan 0.000 0.268 254 P C -1.044 175.472 177.300 -1.307 0.000 1.205 254 P CA 0.178 62.623 63.100 -1.093 0.000 0.771 254 P CB 0.446 31.419 31.700 -1.212 0.000 0.858 255 H N 1.682 120.146 119.070 -1.011 0.000 2.947 255 H HA 0.520 5.076 4.556 -0.000 0.000 0.354 255 H C -1.807 173.346 175.328 -0.292 0.000 1.085 255 H CA -0.868 54.805 56.048 -0.626 0.000 1.253 255 H CB 0.793 30.427 29.762 -0.213 0.000 1.757 255 H HN 0.166 nan 8.280 nan 0.000 0.523 256 L N 6.656 127.525 121.223 -0.589 0.000 2.259 256 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 256 L C -0.933 175.695 176.870 -0.404 0.000 1.051 256 L CA -0.196 54.525 54.840 -0.199 0.000 0.824 256 L CB -0.040 41.970 42.059 -0.082 0.000 1.206 256 L HN 0.646 nan 8.230 nan 0.000 0.429 257 I N 6.426 126.995 120.570 -0.002 0.000 2.505 257 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 257 I C 1.421 177.618 176.117 0.133 0.000 1.104 257 I CA 0.803 62.200 61.300 0.162 0.000 1.387 257 I CB 0.190 38.375 38.000 0.308 0.000 1.404 257 I HN 0.913 nan 8.210 nan 0.000 0.528 258 G N 4.102 112.929 108.800 0.045 0.000 2.195 258 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 258 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 258 G C 0.312 175.271 174.900 0.100 0.000 0.984 258 G CA -0.157 44.937 45.100 -0.010 0.000 0.633 258 G HN 0.983 nan 8.290 nan 0.000 0.525 259 G N -1.443 107.324 108.800 -0.056 0.000 3.247 259 G HA2 0.774 4.734 3.960 -0.000 0.000 0.226 259 G HA3 0.774 4.734 3.960 -0.000 0.000 0.226 259 G C -0.873 173.483 174.900 -0.906 0.000 1.220 259 G CA -0.154 44.739 45.100 -0.345 0.000 0.875 259 G HN 0.636 nan 8.290 nan 0.000 0.606 260 H N -2.556 116.037 119.070 -0.795 0.000 2.960 260 H HA 0.546 5.102 4.556 0.000 0.000 0.323 260 H C -0.075 174.970 175.328 -0.471 0.000 1.326 260 H CA -0.184 55.637 56.048 -0.377 0.000 1.124 260 H CB 1.747 31.433 29.762 -0.126 0.000 1.853 260 H HN 0.787 nan 8.280 nan 0.000 0.536 261 G N 0.286 109.031 108.800 -0.091 0.000 2.475 261 G HA2 0.128 4.088 3.960 -0.000 0.000 0.322 261 G HA3 0.128 4.088 3.960 -0.000 0.000 0.322 261 G C -0.182 174.587 174.900 -0.219 0.000 1.044 261 G CA -0.369 44.486 45.100 -0.409 0.000 1.047 261 G HN 0.585 nan 8.290 nan 0.000 0.436 262 D N 1.195 121.569 120.400 -0.043 0.000 2.117 262 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 262 D C -0.089 175.798 176.300 -0.688 0.000 0.987 262 D CA 1.572 55.424 54.000 -0.247 0.000 0.829 262 D CB 0.101 40.844 40.800 -0.094 0.000 0.961 262 D HN 0.515 nan 8.370 nan 0.000 0.460 263 Y N -0.960 119.228 120.300 -0.187 0.000 2.373 263 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 263 Y C -0.469 175.085 175.900 -0.577 0.000 0.979 263 Y CA -0.955 56.879 58.100 -0.444 0.000 1.080 263 Y CB 2.307 40.404 38.460 -0.604 0.000 1.190 263 Y HN -0.424 nan 8.280 nan 0.000 0.446 264 V N 2.605 122.204 119.914 -0.525 0.000 2.482 264 V HA 0.210 4.330 4.120 -0.000 0.000 0.295 264 V C -0.992 174.873 176.094 -0.383 0.000 1.026 264 V CA -1.160 60.846 62.300 -0.490 0.000 0.856 264 V CB 1.455 32.902 31.823 -0.628 0.000 1.001 264 V HN 0.783 nan 8.190 nan 0.000 0.424 265 W N 4.080 125.388 121.300 0.013 0.000 2.081 265 W HA 0.325 4.985 4.660 0.000 0.000 0.433 265 W C 1.094 177.613 176.519 -0.001 0.000 0.876 265 W CA -0.240 57.127 57.345 0.036 0.000 1.631 265 W CB 0.437 29.951 29.460 0.089 0.000 1.757 265 W HN 0.820 nan 8.180 nan 0.000 0.298 266 A N 1.785 124.689 122.820 0.140 0.000 2.015 266 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 266 A C 2.113 179.781 177.584 0.139 0.000 1.163 266 A CA 2.159 54.295 52.037 0.165 0.000 0.646 266 A CB -0.549 18.560 19.000 0.183 0.000 0.806 266 A HN 0.475 nan 8.150 nan 0.000 0.448 267 T N -4.588 110.029 114.554 0.106 0.000 3.088 267 T HA 0.359 4.709 4.350 -0.000 0.000 0.259 267 T C 1.472 176.138 174.700 -0.056 0.000 1.122 267 T CA 1.169 63.293 62.100 0.039 0.000 1.095 267 T CB -0.083 68.806 68.868 0.035 0.000 0.930 267 T HN 1.674 nan 8.240 nan 0.000 0.508 268 G N 1.346 110.122 108.800 -0.040 0.000 2.179 268 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 268 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 268 G C -0.109 174.449 174.900 -0.570 0.000 0.977 268 G CA 0.071 45.026 45.100 -0.242 0.000 0.641 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 K N 0.082 120.266 120.400 -0.360 0.000 2.307 269 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 269 K C 0.606 177.089 176.600 -0.195 0.000 0.973 269 K CA -1.162 54.883 56.287 -0.404 0.000 0.846 269 K CB 0.804 33.186 32.500 -0.197 0.000 1.100 269 K HN 0.137 nan 8.250 nan 0.000 0.438 270 F N 0.648 120.531 119.950 -0.111 0.000 2.502 270 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 270 F C 1.404 177.245 175.800 0.068 0.000 1.111 270 F CA 0.256 58.166 58.000 -0.149 0.000 1.445 270 F CB 0.163 38.991 39.000 -0.287 0.000 1.081 270 F HN 0.419 nan 8.300 nan 0.000 0.558 271 N N -0.443 118.379 118.700 0.204 0.000 2.467 271 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 271 N C 0.147 175.752 175.510 0.158 0.000 1.106 271 N CA 0.549 53.697 53.050 0.163 0.000 0.892 271 N CB -0.140 38.415 38.487 0.113 0.000 0.969 271 N HN -0.022 nan 8.380 nan 0.000 0.454 272 T N 3.412 118.076 114.554 0.184 0.000 2.727 272 T HA 0.285 4.635 4.350 -0.000 0.000 0.298 272 T C -2.470 172.379 174.700 0.247 0.000 0.942 272 T CA -1.294 60.909 62.100 0.171 0.000 0.997 272 T CB 1.622 70.570 68.868 0.134 0.000 0.917 272 T HN -0.023 nan 8.240 nan 0.000 0.487 273 P HA 0.112 nan 4.420 nan 0.000 0.265 273 P C -2.331 174.987 177.300 0.030 0.000 1.187 273 P CA -1.068 62.113 63.100 0.135 0.000 0.766 273 P CB -0.287 31.456 31.700 0.072 0.000 0.820 274 P HA 0.107 nan 4.420 nan 0.000 0.275 274 P C -0.488 176.673 177.300 -0.231 0.000 1.228 274 P CA 0.014 62.840 63.100 -0.456 0.000 0.786 274 P CB 0.661 31.727 31.700 -1.057 0.000 0.927 275 D N 0.300 120.578 120.400 -0.203 0.000 2.368 275 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 275 D C 0.279 176.453 176.300 -0.211 0.000 1.169 275 D CA 0.192 54.105 54.000 -0.146 0.000 0.906 275 D CB 0.717 41.463 40.800 -0.089 0.000 1.187 275 D HN 0.193 nan 8.370 nan 0.000 0.435 276 V N -2.411 117.392 119.914 -0.184 0.000 3.001 276 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 276 V C -0.396 175.572 176.094 -0.209 0.000 1.099 276 V CA -0.965 61.173 62.300 -0.271 0.000 0.989 276 V CB 2.088 33.739 31.823 -0.287 0.000 1.040 276 V HN 0.516 nan 8.190 nan 0.000 0.434 277 D N 0.227 120.476 120.400 -0.252 0.000 2.772 277 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 277 D C 0.167 176.430 176.300 -0.061 0.000 1.143 277 D CA 1.019 54.906 54.000 -0.188 0.000 0.700 277 D CB -0.637 40.051 40.800 -0.187 0.000 1.076 277 D HN 0.796 nan 8.370 nan 0.000 0.430 278 Q N 0.140 119.931 119.800 -0.014 0.000 2.327 278 Q HA 0.127 4.467 4.340 -0.000 0.000 0.254 278 Q C 1.782 177.980 176.000 0.330 0.000 0.952 278 Q CA 0.193 56.078 55.803 0.138 0.000 0.884 278 Q CB 1.012 29.825 28.738 0.125 0.000 1.224 278 Q HN 0.580 nan 8.270 nan 0.000 0.422 279 E N 0.844 121.241 120.200 0.329 0.000 2.057 279 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 279 E C -0.305 176.548 176.600 0.422 0.000 0.969 279 E CA 0.586 57.199 56.400 0.355 0.000 0.812 279 E CB 0.327 30.160 29.700 0.222 0.000 0.777 279 E HN 0.353 nan 8.360 nan 0.000 0.455 280 T N 1.261 115.990 114.554 0.292 0.000 3.011 280 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 280 T C -1.361 173.474 174.700 0.225 0.000 0.997 280 T CA -0.881 61.270 62.100 0.086 0.000 1.007 280 T CB 0.722 69.526 68.868 -0.106 0.000 1.017 280 T HN 0.356 nan 8.240 nan 0.000 0.443 281 W N 2.331 123.672 121.300 0.068 0.000 2.492 281 W HA 0.877 5.536 4.660 -0.000 0.000 0.373 281 W C -1.132 175.472 176.519 0.141 0.000 1.323 281 W CA -1.419 55.978 57.345 0.087 0.000 1.406 281 W CB 0.602 30.100 29.460 0.063 0.000 1.398 281 W HN 0.492 nan 8.180 nan 0.000 0.671 282 F N 1.815 121.876 119.950 0.186 0.000 2.557 282 F HA 0.599 5.126 4.527 0.000 0.000 0.316 282 F C -1.275 174.578 175.800 0.088 0.000 1.141 282 F CA -1.702 56.332 58.000 0.057 0.000 0.922 282 F CB 1.016 40.042 39.000 0.044 0.000 1.194 282 F HN 0.250 nan 8.300 nan 0.000 0.443 283 I N 8.368 128.573 120.570 -0.608 0.000 2.410 283 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 283 I C -2.332 173.390 176.117 -0.658 0.000 1.009 283 I CA -2.110 58.947 61.300 -0.404 0.000 1.111 283 I CB 2.018 39.912 38.000 -0.177 0.000 1.262 283 I HN 0.362 nan 8.210 nan 0.000 0.443 284 P HA 0.095 nan 4.420 nan 0.000 0.275 284 P C 0.215 177.443 177.300 -0.120 0.000 1.228 284 P CA -0.093 62.857 63.100 -0.249 0.000 0.786 284 P CB 0.698 32.405 31.700 0.011 0.000 0.927 285 G N 0.785 109.545 108.800 -0.067 0.000 2.224 285 G HA2 0.267 4.227 3.960 -0.000 0.000 0.239 285 G HA3 0.267 4.227 3.960 -0.000 0.000 0.239 285 G C 1.028 175.946 174.900 0.031 0.000 1.240 285 G CA 0.372 45.464 45.100 -0.014 0.000 0.896 285 G HN 0.917 nan 8.290 nan 0.000 0.496 286 G N -0.177 108.654 108.800 0.052 0.000 2.132 286 G HA2 0.279 4.239 3.960 -0.000 0.000 0.228 286 G HA3 0.279 4.239 3.960 -0.000 0.000 0.228 286 G C 0.315 175.347 174.900 0.221 0.000 1.000 286 G CA 0.717 45.917 45.100 0.166 0.000 0.693 286 G HN 2.145 nan 8.290 nan 0.000 0.515 287 A N -1.321 121.561 122.820 0.103 0.000 2.594 287 A HA 1.103 5.423 4.320 -0.000 0.000 0.291 287 A C -0.092 177.518 177.584 0.043 0.000 1.105 287 A CA 0.261 52.349 52.037 0.085 0.000 0.694 287 A CB 1.251 20.275 19.000 0.039 0.000 1.291 287 A HN 2.083 nan 8.150 nan 0.000 0.410 288 A N -0.338 122.489 122.820 0.011 0.000 2.337 288 A HA 0.922 5.242 4.320 -0.000 0.000 0.331 288 A C 0.211 177.803 177.584 0.013 0.000 1.137 288 A CA -0.053 52.003 52.037 0.031 0.000 0.807 288 A CB 1.412 20.412 19.000 0.001 0.000 1.250 288 A HN 2.155 nan 8.150 nan 0.000 0.468 289 G N -1.059 107.810 108.800 0.115 0.000 2.658 289 G HA2 0.817 4.777 3.960 -0.000 0.000 0.292 289 G HA3 0.817 4.777 3.960 -0.000 0.000 0.292 289 G C -0.836 174.206 174.900 0.236 0.000 1.320 289 G CA -0.084 45.111 45.100 0.159 0.000 0.933 289 G HN 1.742 nan 8.290 nan 0.000 0.476 290 A N -1.023 121.977 122.820 0.300 0.000 2.486 290 A HA 0.934 5.254 4.320 -0.000 0.000 0.300 290 A C -0.453 177.365 177.584 0.390 0.000 1.048 290 A CA -0.042 52.222 52.037 0.379 0.000 0.696 290 A CB 1.679 20.916 19.000 0.395 0.000 1.278 290 A HN 2.134 nan 8.150 nan 0.000 0.405 291 A N 0.939 123.921 122.820 0.269 0.000 2.386 291 A HA 0.799 5.119 4.320 -0.000 0.000 0.311 291 A C -1.413 176.308 177.584 0.229 0.000 1.068 291 A CA -0.394 51.658 52.037 0.026 0.000 0.743 291 A CB 0.907 19.711 19.000 -0.326 0.000 1.258 291 A HN 1.492 nan 8.150 nan 0.000 0.429 292 F N 2.272 122.271 119.950 0.082 0.000 2.467 292 F HA 0.693 5.220 4.527 0.000 0.000 0.336 292 F C -1.366 174.525 175.800 0.151 0.000 1.123 292 F CA -0.706 57.406 58.000 0.187 0.000 0.964 292 F CB 1.440 40.626 39.000 0.309 0.000 1.136 292 F HN 0.589 nan 8.300 nan 0.000 0.447 293 Y N 3.457 123.648 120.300 -0.182 0.000 2.470 293 Y HA 0.471 5.021 4.550 -0.000 0.000 0.341 293 Y C -0.964 174.743 175.900 -0.321 0.000 1.021 293 Y CA -1.103 56.859 58.100 -0.230 0.000 1.025 293 Y CB 2.067 40.243 38.460 -0.472 0.000 1.266 293 Y HN 0.526 nan 8.280 nan 0.000 0.448 294 T N 7.065 121.206 114.554 -0.689 0.000 2.753 294 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 294 T C -0.574 173.502 174.700 -1.040 0.000 0.981 294 T CA -0.224 61.524 62.100 -0.587 0.000 0.956 294 T CB -0.432 68.301 68.868 -0.224 0.000 0.936 294 T HN 0.355 nan 8.240 nan 0.000 0.463 295 F N 2.614 122.201 119.950 -0.605 0.000 2.529 295 F HA 0.126 4.653 4.527 0.000 0.000 0.365 295 F C 1.809 177.473 175.800 -0.226 0.000 1.102 295 F CA 0.196 57.954 58.000 -0.404 0.000 1.271 295 F CB 0.812 39.689 39.000 -0.205 0.000 1.120 295 F HN 0.479 nan 8.300 nan 0.000 0.579 296 Q N 1.129 120.969 119.800 0.066 0.000 2.245 296 Q HA 0.167 4.507 4.340 -0.000 0.000 0.250 296 Q C -0.307 175.727 176.000 0.057 0.000 0.830 296 Q CA 0.298 56.120 55.803 0.031 0.000 0.950 296 Q CB 1.191 29.918 28.738 -0.019 0.000 1.124 296 Q HN 0.609 nan 8.270 nan 0.000 0.502 297 Q N 1.140 121.064 119.800 0.205 0.000 2.372 297 Q HA 0.467 4.807 4.340 -0.000 0.000 0.273 297 Q C -2.496 173.723 176.000 0.365 0.000 1.078 297 Q CA -1.773 54.116 55.803 0.142 0.000 0.806 297 Q CB 2.969 31.716 28.738 0.014 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.543 nan 4.420 nan 0.000 0.278 298 P C 0.038 177.563 177.300 0.374 0.000 1.266 298 P CA 0.262 63.562 63.100 0.332 0.000 0.807 298 P CB 1.153 33.016 31.700 0.271 0.000 1.094 299 G N -0.251 108.721 108.800 0.285 0.000 2.422 299 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.607 299 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.607 299 G C -1.191 173.846 174.900 0.229 0.000 1.270 299 G CA -0.782 44.436 45.100 0.196 0.000 0.992 299 G HN 0.465 nan 8.290 nan 0.000 0.499 300 I N 0.684 121.321 120.570 0.113 0.000 2.474 300 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 300 I C -0.118 176.075 176.117 0.128 0.000 1.048 300 I CA -0.417 60.962 61.300 0.131 0.000 1.383 300 I CB 0.383 38.372 38.000 -0.018 0.000 1.412 300 I HN 0.422 nan 8.210 nan 0.000 0.531 301 Y N 3.154 123.560 120.300 0.178 0.000 2.524 301 Y HA 0.683 5.233 4.550 -0.000 0.000 0.344 301 Y C 0.304 176.378 175.900 0.290 0.000 1.012 301 Y CA -1.146 57.102 58.100 0.246 0.000 1.068 301 Y CB 1.857 40.522 38.460 0.341 0.000 1.249 301 Y HN 0.620 nan 8.280 nan 0.000 0.468 302 A N 1.826 124.923 122.820 0.461 0.000 2.330 302 A HA 0.596 4.915 4.320 -0.000 0.000 0.327 302 A C -2.112 175.772 177.584 0.501 0.000 1.155 302 A CA -0.609 51.736 52.037 0.514 0.000 0.803 302 A CB 0.398 19.681 19.000 0.472 0.000 1.208 302 A HN 0.684 nan 8.150 nan 0.000 0.477 303 Y N 3.072 123.592 120.300 0.367 0.000 2.331 303 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 303 Y C -0.256 175.807 175.900 0.272 0.000 0.976 303 Y CA -0.541 57.725 58.100 0.276 0.000 1.137 303 Y CB 1.498 40.142 38.460 0.306 0.000 1.172 303 Y HN 0.892 nan 8.280 nan 0.000 0.478 304 V N 3.416 123.212 119.914 -0.196 0.000 3.078 304 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 304 V C -1.060 174.928 176.094 -0.177 0.000 1.138 304 V CA -1.207 61.037 62.300 -0.094 0.000 1.007 304 V CB 1.979 33.681 31.823 -0.202 0.000 1.045 304 V HN 0.826 nan 8.190 nan 0.000 0.432 305 N N 1.821 120.483 118.700 -0.062 0.000 2.420 305 N HA 0.124 4.864 4.740 -0.000 0.000 0.262 305 N C 0.336 175.762 175.510 -0.141 0.000 1.144 305 N CA 0.169 53.151 53.050 -0.114 0.000 0.952 305 N CB 0.231 38.666 38.487 -0.086 0.000 1.081 305 N HN 0.969 nan 8.380 nan 0.000 0.480 306 H N 3.232 122.197 119.070 -0.175 0.000 2.592 306 H HA 0.052 4.608 4.556 0.000 0.000 0.291 306 H C -0.298 174.971 175.328 -0.099 0.000 1.052 306 H CA -0.047 55.914 56.048 -0.145 0.000 1.175 306 H CB -0.030 29.613 29.762 -0.200 0.000 1.378 306 H HN 0.527 nan 8.280 nan 0.000 0.576 307 N N 1.590 120.282 118.700 -0.014 0.000 2.402 307 N HA -0.027 4.713 4.740 -0.000 0.000 0.259 307 N C 1.101 176.549 175.510 -0.103 0.000 1.167 307 N CA -0.112 52.920 53.050 -0.029 0.000 0.949 307 N CB 0.389 38.864 38.487 -0.020 0.000 1.212 307 N HN 0.376 nan 8.380 nan 0.000 0.493 308 L N 3.874 125.035 121.223 -0.102 0.000 2.275 308 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 308 L C 1.957 178.835 176.870 0.014 0.000 1.119 308 L CA 0.657 55.455 54.840 -0.071 0.000 0.790 308 L CB -0.112 41.937 42.059 -0.015 0.000 0.919 308 L HN 0.566 nan 8.230 nan 0.000 0.443 309 I N -0.104 120.457 120.570 -0.014 0.000 2.179 309 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 309 I C 2.415 178.491 176.117 -0.068 0.000 1.088 309 I CA 1.399 62.690 61.300 -0.017 0.000 1.357 309 I CB -0.308 37.680 38.000 -0.021 0.000 1.051 309 I HN 0.257 nan 8.210 nan 0.000 0.409 310 E N 1.065 121.202 120.200 -0.104 0.000 2.077 310 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 310 E C 2.345 178.794 176.600 -0.253 0.000 0.989 310 E CA 1.308 57.614 56.400 -0.156 0.000 0.800 310 E CB -0.220 29.397 29.700 -0.138 0.000 0.746 310 E HN 0.537 nan 8.360 nan 0.000 0.452 311 A N 0.603 123.225 122.820 -0.330 0.000 1.858 311 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 311 A C 1.785 179.008 177.584 -0.602 0.000 1.190 311 A CA 1.290 52.966 52.037 -0.601 0.000 0.617 311 A CB -0.536 17.925 19.000 -0.899 0.000 0.827 311 A HN 0.223 nan 8.150 nan 0.000 0.443 312 F N -1.291 118.588 119.950 -0.119 0.000 2.678 312 F HA 0.151 4.678 4.527 -0.000 0.000 0.291 312 F C 2.286 178.035 175.800 -0.084 0.000 1.123 312 F CA 0.274 58.221 58.000 -0.089 0.000 1.395 312 F CB 0.429 39.386 39.000 -0.072 0.000 1.121 312 F HN 0.096 nan 8.300 nan 0.000 0.592 313 E N 0.332 120.559 120.200 0.044 0.000 2.127 313 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 313 E C 2.156 178.707 176.600 -0.082 0.000 0.964 313 E CA 0.782 57.174 56.400 -0.013 0.000 0.832 313 E CB -0.074 29.614 29.700 -0.020 0.000 0.790 313 E HN 0.362 nan 8.360 nan 0.000 0.465 314 L N -0.929 120.219 121.223 -0.125 0.000 2.513 314 L HA 0.278 4.618 4.340 -0.000 0.000 0.222 314 L C 1.347 178.109 176.870 -0.180 0.000 1.096 314 L CA 0.716 55.453 54.840 -0.172 0.000 0.857 314 L CB 0.262 42.222 42.059 -0.164 0.000 1.026 314 L HN 0.286 nan 8.230 nan 0.000 0.469 315 G N -0.154 108.517 108.800 -0.216 0.000 2.227 315 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.168 315 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.168 315 G C 0.414 175.043 174.900 -0.451 0.000 1.006 315 G CA -0.149 44.803 45.100 -0.246 0.000 0.684 315 G HN 0.280 nan 8.290 nan 0.000 0.489 316 A N 0.339 122.802 122.820 -0.594 0.000 3.091 316 A HA 0.852 5.172 4.320 -0.000 0.000 0.264 316 A C 0.649 177.678 177.584 -0.925 0.000 1.673 316 A CA 1.073 52.463 52.037 -1.079 0.000 1.362 316 A CB -0.643 17.888 19.000 -0.781 0.000 1.137 316 A HN 1.993 nan 8.150 nan 0.000 0.617 317 A N 0.478 122.909 122.820 -0.648 0.000 2.427 317 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 317 A C -0.223 177.412 177.584 0.084 0.000 1.036 317 A CA 0.187 52.115 52.037 -0.182 0.000 0.701 317 A CB 1.101 19.899 19.000 -0.336 0.000 1.250 317 A HN 1.705 nan 8.150 nan 0.000 0.412 318 A N 1.662 124.677 122.820 0.326 0.000 2.435 318 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 318 A C -0.692 177.025 177.584 0.222 0.000 1.147 318 A CA -0.556 51.581 52.037 0.166 0.000 0.775 318 A CB 0.962 20.070 19.000 0.180 0.000 1.340 318 A HN 0.964 nan 8.150 nan 0.000 0.427 319 H N -1.211 117.897 119.070 0.063 0.000 2.679 319 H HA 0.592 5.148 4.556 -0.000 0.000 0.367 319 H C -1.731 173.567 175.328 -0.050 0.000 1.162 319 H CA -0.439 55.677 56.048 0.113 0.000 1.181 319 H CB 1.972 31.790 29.762 0.093 0.000 1.693 319 H HN 0.508 nan 8.280 nan 0.000 0.538 320 F N 1.366 121.451 119.950 0.225 0.000 2.482 320 F HA 0.341 4.868 4.527 0.000 0.000 0.331 320 F C -0.107 175.753 175.800 0.100 0.000 1.115 320 F CA -0.757 57.284 58.000 0.070 0.000 0.955 320 F CB 1.583 40.581 39.000 -0.003 0.000 1.136 320 F HN 0.210 nan 8.300 nan 0.000 0.452 321 K N 3.336 123.845 120.400 0.181 0.000 2.265 321 K HA 0.641 4.961 4.320 -0.000 0.000 0.267 321 K C -1.361 175.291 176.600 0.087 0.000 0.994 321 K CA -0.667 55.705 56.287 0.142 0.000 0.860 321 K CB 2.025 34.579 32.500 0.091 0.000 1.099 321 K HN 0.305 nan 8.250 nan 0.000 0.448 322 V N 2.847 122.819 119.914 0.096 0.000 2.444 322 V HA 0.217 4.337 4.120 -0.000 0.000 0.294 322 V C 0.259 176.396 176.094 0.073 0.000 1.022 322 V CA -0.934 61.365 62.300 -0.002 0.000 0.850 322 V CB 1.495 33.266 31.823 -0.088 0.000 0.992 322 V HN 0.906 nan 8.190 nan 0.000 0.426 323 T N 1.455 116.035 114.554 0.043 0.000 2.899 323 T HA 0.870 5.220 4.350 -0.000 0.000 0.284 323 T C 0.366 175.112 174.700 0.078 0.000 1.004 323 T CA 0.259 62.399 62.100 0.066 0.000 1.043 323 T CB 1.705 70.604 68.868 0.051 0.000 1.013 323 T HN 1.826 nan 8.240 nan 0.000 0.518 324 G N 0.822 109.676 108.800 0.090 0.000 2.331 324 G HA2 0.144 4.104 3.960 -0.000 0.000 0.402 324 G HA3 0.144 4.104 3.960 -0.000 0.000 0.402 324 G C -1.565 173.410 174.900 0.126 0.000 1.275 324 G CA -1.058 44.098 45.100 0.094 0.000 1.003 324 G HN 0.891 nan 8.290 nan 0.000 0.500 325 E N 0.016 120.286 120.200 0.117 0.000 2.227 325 E HA 0.285 4.635 4.350 -0.000 0.000 0.282 325 E C -0.034 176.675 176.600 0.182 0.000 1.015 325 E CA -0.688 55.796 56.400 0.141 0.000 0.823 325 E CB 1.677 31.433 29.700 0.094 0.000 1.081 325 E HN 0.514 nan 8.360 nan 0.000 0.396 326 W N 3.957 125.287 121.300 0.051 0.000 2.181 326 W HA 0.044 4.704 4.660 -0.000 0.000 0.335 326 W C -0.353 176.197 176.519 0.051 0.000 1.310 326 W CA 0.047 57.425 57.345 0.054 0.000 1.226 326 W CB 0.767 30.252 29.460 0.042 0.000 1.155 326 W HN 0.453 nan 8.180 nan 0.000 0.565 327 N N 4.441 122.691 118.700 -0.750 0.000 2.558 327 N HA 0.029 4.769 4.740 -0.000 0.000 0.242 327 N C 0.289 175.484 175.510 -0.525 0.000 0.979 327 N CA -0.087 52.683 53.050 -0.467 0.000 0.931 327 N CB 0.554 38.830 38.487 -0.352 0.000 1.122 327 N HN 0.373 nan 8.380 nan 0.000 0.508 328 D N 1.493 121.825 120.400 -0.114 0.000 2.269 328 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 328 D C 0.797 177.118 176.300 0.035 0.000 0.963 328 D CA 0.649 54.710 54.000 0.102 0.000 0.864 328 D CB 0.442 41.365 40.800 0.205 0.000 0.936 328 D HN 0.616 nan 8.370 nan 0.000 0.505 329 D N 0.837 121.224 120.400 -0.023 0.000 2.097 329 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 329 D C 2.291 178.573 176.300 -0.030 0.000 0.989 329 D CA 0.663 54.653 54.000 -0.016 0.000 0.827 329 D CB -0.152 40.633 40.800 -0.025 0.000 0.966 329 D HN 0.156 nan 8.370 nan 0.000 0.456 330 L N -1.148 120.021 121.223 -0.090 0.000 2.093 330 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 330 L C 1.243 178.091 176.870 -0.037 0.000 1.085 330 L CA 0.530 55.320 54.840 -0.083 0.000 0.755 330 L CB -0.057 41.912 42.059 -0.150 0.000 0.904 330 L HN 0.174 nan 8.230 nan 0.000 0.435 331 M N -1.423 118.160 119.600 -0.028 0.000 2.373 331 M HA 0.276 4.756 4.480 -0.000 0.000 0.290 331 M C -1.508 175.006 176.300 0.357 0.000 1.143 331 M CA -0.128 55.262 55.300 0.150 0.000 0.949 331 M CB 2.293 35.020 32.600 0.212 0.000 1.756 331 M HN -0.256 nan 8.290 nan 0.000 0.494 332 T N 1.427 116.156 114.554 0.292 0.000 2.956 332 T HA 0.394 4.744 4.350 -0.000 0.000 0.312 332 T C -1.445 173.348 174.700 0.156 0.000 1.151 332 T CA -0.355 61.917 62.100 0.287 0.000 1.024 332 T CB 1.862 70.861 68.868 0.218 0.000 1.140 332 T HN 0.659 nan 8.240 nan 0.000 0.473 333 S N 3.408 119.162 115.700 0.090 0.000 2.494 333 S HA 0.257 4.727 4.470 -0.000 0.000 0.312 333 S C 1.519 176.137 174.600 0.031 0.000 1.121 333 S CA -0.639 57.581 58.200 0.034 0.000 1.068 333 S CB -0.337 62.849 63.200 -0.023 0.000 1.141 333 S HN 0.548 nan 8.310 nan 0.000 0.527 334 V N 4.987 124.924 119.914 0.038 0.000 2.343 334 V HA 0.008 4.128 4.120 -0.000 0.000 0.247 334 V C 0.768 176.872 176.094 0.017 0.000 1.051 334 V CA 1.243 63.561 62.300 0.031 0.000 1.036 334 V CB -0.463 31.379 31.823 0.032 0.000 0.654 334 V HN 0.732 nan 8.190 nan 0.000 0.451 335 L N 0.054 121.284 121.223 0.011 0.000 2.446 335 L HA 0.760 5.100 4.340 -0.000 0.000 0.268 335 L C -0.038 176.829 176.870 -0.005 0.000 0.975 335 L CA -0.473 54.368 54.840 0.003 0.000 0.848 335 L CB 1.008 43.069 42.059 0.004 0.000 1.225 335 L HN 0.052 nan 8.230 nan 0.000 0.410 336 A N 5.726 128.538 122.820 -0.014 0.000 2.406 336 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 336 A C -2.200 175.373 177.584 -0.018 0.000 1.082 336 A CA -0.915 51.108 52.037 -0.023 0.000 0.786 336 A CB -0.771 18.209 19.000 -0.033 0.000 1.029 336 A HN 0.666 nan 8.150 nan 0.000 0.495 337 P HA 0.064 nan 4.420 nan 0.000 0.257 337 P C -0.344 176.946 177.300 -0.017 0.000 1.162 337 P CA 1.034 64.123 63.100 -0.018 0.000 0.762 337 P CB 0.155 31.841 31.700 -0.023 0.000 0.753 338 S N 1.380 117.072 115.700 -0.013 0.000 2.588 338 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 338 S C 0.127 174.722 174.600 -0.009 0.000 1.157 338 S CA -0.715 57.478 58.200 -0.011 0.000 0.824 338 S CB 1.123 64.317 63.200 -0.010 0.000 1.126 338 S HN 0.474 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925