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 2d3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGMSSLSNS LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DATA SEQUENCE DVYFRATNSE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD DATA SEQUENCE EPSLNDRQDI CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM DATA SEQUENCE PSADFQCAKL LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL DATA SEQUENCE VVCAELTIMM LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF DATA SEQUENCE EIVCTKQTVI PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF DATA SEQUENCE KSVGITPPED WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY DATA SEQUENCE GNMVSASVGY ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL DATA SEQUENCE HSLPL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 P HA 0.108 nan 4.420 nan 0.000 0.218 2 P C 1.375 178.683 177.300 0.013 0.000 1.149 2 P CA 1.751 64.863 63.100 0.019 0.000 0.817 2 P CB 0.220 31.936 31.700 0.028 0.000 0.785 3 G N -0.685 108.121 108.800 0.010 0.000 2.272 3 G HA2 -0.286 3.678 3.960 0.006 0.000 0.280 3 G HA3 -0.286 3.678 3.960 0.006 0.000 0.280 3 G C 0.867 175.771 174.900 0.007 0.000 1.067 3 G CA 0.262 45.366 45.100 0.007 0.000 0.902 3 G HN 0.042 nan 8.290 nan 0.000 0.500 4 M N 0.744 120.349 119.600 0.009 0.000 2.149 4 M HA -0.101 4.382 4.480 0.006 0.000 0.261 4 M C 2.656 178.959 176.300 0.005 0.000 1.064 4 M CA 2.348 57.653 55.300 0.009 0.000 1.102 4 M CB -1.057 31.549 32.600 0.011 0.000 1.369 4 M HN 0.906 nan 8.290 nan 0.000 0.408 5 S N -1.516 114.186 115.700 0.003 0.000 2.575 5 S HA 0.130 4.604 4.470 0.006 0.000 0.215 5 S C 0.798 175.399 174.600 0.001 0.000 0.966 5 S CA -0.501 57.699 58.200 0.001 0.000 0.911 5 S CB -0.148 63.051 63.200 -0.002 0.000 0.780 5 S HN 0.215 nan 8.310 nan 0.000 0.514 6 S N 1.964 117.666 115.700 0.002 0.000 2.576 6 S HA 0.310 4.784 4.470 0.006 0.000 0.276 6 S C 0.951 175.552 174.600 0.002 0.000 1.339 6 S CA -0.577 57.624 58.200 0.002 0.000 1.039 6 S CB 1.118 64.319 63.200 0.002 0.000 0.902 6 S HN 0.367 nan 8.310 nan 0.000 0.516 7 L N 3.575 124.799 121.223 0.002 0.000 2.083 7 L HA -0.105 4.238 4.340 0.006 0.000 0.209 7 L C 2.355 179.227 176.870 0.003 0.000 1.083 7 L CA 2.119 56.960 54.840 0.002 0.000 0.752 7 L CB -0.976 41.084 42.059 0.001 0.000 0.899 7 L HN 0.828 nan 8.230 nan 0.000 0.433 8 S N -1.227 114.474 115.700 0.003 0.000 2.447 8 S HA -0.066 4.407 4.470 0.006 0.000 0.233 8 S C 1.414 176.016 174.600 0.004 0.000 1.006 8 S CA 1.074 59.276 58.200 0.003 0.000 0.957 8 S CB -0.568 62.633 63.200 0.003 0.000 0.773 8 S HN 0.575 nan 8.310 nan 0.000 0.507 9 N N 1.747 120.449 118.700 0.005 0.000 2.203 9 N HA 0.164 4.907 4.740 0.006 0.000 0.207 9 N C -0.063 175.450 175.510 0.006 0.000 1.130 9 N CA 0.361 53.414 53.050 0.006 0.000 0.861 9 N CB 0.778 39.269 38.487 0.007 0.000 1.005 9 N HN 0.615 nan 8.380 nan 0.000 0.507 10 S N 0.341 116.045 115.700 0.005 0.000 2.585 10 S HA 0.308 4.781 4.470 0.006 0.000 0.273 10 S C 0.498 175.102 174.600 0.006 0.000 1.339 10 S CA -0.591 57.612 58.200 0.005 0.000 1.028 10 S CB 0.966 64.169 63.200 0.004 0.000 0.906 10 S HN 0.114 nan 8.310 nan 0.000 0.528 11 L N 3.008 124.234 121.223 0.006 0.000 2.439 11 L HA 0.338 4.681 4.340 0.006 0.000 0.269 11 L C -1.558 175.315 176.870 0.006 0.000 1.179 11 L CA -1.702 53.142 54.840 0.007 0.000 0.828 11 L CB 0.003 42.066 42.059 0.007 0.000 1.106 11 L HN 0.599 nan 8.230 nan 0.000 0.467 12 P HA 0.084 nan 4.420 nan 0.000 0.275 12 P C 0.527 177.829 177.300 0.005 0.000 1.228 12 P CA -0.341 62.762 63.100 0.005 0.000 0.786 12 P CB 1.110 32.813 31.700 0.005 0.000 0.927 13 L N 0.909 122.135 121.223 0.004 0.000 2.141 13 L HA -0.033 4.310 4.340 0.006 0.000 0.209 13 L C 1.650 178.522 176.870 0.004 0.000 1.094 13 L CA 1.039 55.881 54.840 0.004 0.000 0.763 13 L CB -0.452 41.609 42.059 0.003 0.000 0.908 13 L HN 0.466 nan 8.230 nan 0.000 0.437 14 M N -0.533 119.069 119.600 0.004 0.000 2.444 14 M HA 0.229 4.712 4.480 0.006 0.000 0.319 14 M C 0.366 176.669 176.300 0.005 0.000 1.183 14 M CA -0.471 54.831 55.300 0.004 0.000 1.032 14 M CB 0.778 33.380 32.600 0.004 0.000 1.569 14 M HN 0.039 nan 8.290 nan 0.000 0.468 15 E N 0.173 120.376 120.200 0.005 0.000 3.079 15 E HA 0.003 4.357 4.350 0.006 0.000 0.267 15 E C -0.991 175.612 176.600 0.005 0.000 1.509 15 E CA -0.163 56.240 56.400 0.005 0.000 1.630 15 E CB -0.872 28.831 29.700 0.005 0.000 1.373 15 E HN 0.637 nan 8.360 nan 0.000 0.439 16 D N 0.977 121.380 120.400 0.005 0.000 2.338 16 D HA -0.013 4.630 4.640 0.006 0.000 0.255 16 D C 0.975 177.279 176.300 0.006 0.000 1.237 16 D CA -0.303 53.700 54.000 0.005 0.000 0.883 16 D CB 1.357 42.160 40.800 0.005 0.000 1.087 16 D HN -0.015 nan 8.370 nan 0.000 0.485 17 V N 3.686 123.603 119.914 0.006 0.000 2.287 17 V HA -0.276 3.848 4.120 0.006 0.000 0.248 17 V C 2.287 178.385 176.094 0.007 0.000 1.053 17 V CA 1.880 64.184 62.300 0.007 0.000 1.027 17 V CB -0.651 31.175 31.823 0.006 0.000 0.646 17 V HN 0.586 nan 8.190 nan 0.000 0.447 18 Q N 0.636 120.440 119.800 0.006 0.000 2.172 18 Q HA -0.039 4.305 4.340 0.006 0.000 0.200 18 Q C 2.127 178.131 176.000 0.006 0.000 0.964 18 Q CA 1.855 57.661 55.803 0.006 0.000 0.855 18 Q CB -0.823 27.918 28.738 0.005 0.000 0.918 18 Q HN 0.578 nan 8.270 nan 0.000 0.444 19 G N 0.245 109.048 108.800 0.006 0.000 2.408 19 G HA2 -0.191 3.772 3.960 0.006 0.000 0.217 19 G HA3 -0.191 3.772 3.960 0.006 0.000 0.217 19 G C 1.441 176.346 174.900 0.007 0.000 1.150 19 G CA 0.782 45.886 45.100 0.006 0.000 0.776 19 G HN 0.409 nan 8.290 nan 0.000 0.542 20 I N 0.001 120.576 120.570 0.008 0.000 2.226 20 I HA -0.124 4.050 4.170 0.006 0.000 0.245 20 I C 2.837 178.960 176.117 0.011 0.000 1.100 20 I CA 1.064 62.370 61.300 0.010 0.000 1.374 20 I CB -0.091 37.915 38.000 0.010 0.000 1.057 20 I HN 0.067 nan 8.210 nan 0.000 0.413 21 R N 1.456 121.962 120.500 0.010 0.000 2.081 21 R HA -0.200 4.143 4.340 0.006 0.000 0.235 21 R C 2.210 178.516 176.300 0.009 0.000 1.131 21 R CA 1.686 57.792 56.100 0.010 0.000 0.960 21 R CB -0.360 29.945 30.300 0.009 0.000 0.856 21 R HN 0.193 nan 8.270 nan 0.000 0.436 22 K N -0.769 119.636 120.400 0.008 0.000 2.057 22 K HA -0.080 4.243 4.320 0.006 0.000 0.207 22 K C 1.774 178.379 176.600 0.008 0.000 1.049 22 K CA 1.447 57.738 56.287 0.007 0.000 0.931 22 K CB -0.156 32.347 32.500 0.006 0.000 0.714 22 K HN 0.259 nan 8.250 nan 0.000 0.440 23 A N 0.757 123.582 122.820 0.009 0.000 1.929 23 A HA -0.155 4.168 4.320 0.006 0.000 0.216 23 A C 2.024 179.616 177.584 0.013 0.000 1.176 23 A CA 1.195 53.238 52.037 0.010 0.000 0.628 23 A CB -0.424 18.582 19.000 0.009 0.000 0.816 23 A HN 0.485 nan 8.150 nan 0.000 0.444 24 Q N 0.505 120.314 119.800 0.015 0.000 2.123 24 Q HA -0.116 4.227 4.340 0.006 0.000 0.199 24 Q C 0.676 176.688 176.000 0.020 0.000 0.966 24 Q CA 1.119 56.934 55.803 0.021 0.000 0.845 24 Q CB -0.163 28.589 28.738 0.023 0.000 0.907 24 Q HN 0.752 nan 8.270 nan 0.000 0.439 25 K N -0.175 120.233 120.400 0.013 0.000 2.258 25 K HA 0.454 4.777 4.320 0.006 0.000 0.264 25 K C -0.627 175.976 176.600 0.005 0.000 1.007 25 K CA -0.075 56.217 56.287 0.007 0.000 0.941 25 K CB 1.066 33.568 32.500 0.003 0.000 0.966 25 K HN 0.028 nan 8.250 nan 0.000 0.480 26 A N 1.769 124.588 122.820 -0.002 0.000 2.257 26 A HA 0.152 4.476 4.320 0.006 0.000 0.289 26 A C 0.041 177.623 177.584 -0.002 0.000 1.095 26 A CA -0.565 51.471 52.037 -0.002 0.000 0.836 26 A CB 0.373 19.367 19.000 -0.010 0.000 1.111 26 A HN 0.931 nan 8.150 nan 0.000 0.497 27 D N 0.055 120.455 120.400 -0.000 0.000 2.290 27 D HA 0.132 4.775 4.640 0.006 0.000 0.224 27 D C 1.263 177.562 176.300 -0.001 0.000 0.967 27 D CA 1.514 55.514 54.000 0.000 0.000 0.893 27 D CB -0.428 40.373 40.800 0.003 0.000 1.037 27 D HN 0.619 nan 8.370 nan 0.000 0.477 28 G N 0.101 108.900 108.800 -0.002 0.000 2.532 28 G HA2 0.381 4.344 3.960 0.006 0.000 0.291 28 G HA3 0.381 4.344 3.960 0.006 0.000 0.291 28 G C -0.290 174.606 174.900 -0.006 0.000 1.349 28 G CA -0.274 44.825 45.100 -0.002 0.000 1.038 28 G HN -0.058 nan 8.290 nan 0.000 0.518 29 T N 0.670 115.222 114.554 -0.003 0.000 2.907 29 T HA 0.475 4.829 4.350 0.006 0.000 0.298 29 T C 0.721 175.415 174.700 -0.011 0.000 1.017 29 T CA 0.186 62.285 62.100 -0.003 0.000 1.118 29 T CB 1.209 70.082 68.868 0.008 0.000 0.948 29 T HN 0.802 nan 8.240 nan 0.000 0.531 30 A N 3.529 126.335 122.820 -0.022 0.000 2.548 30 A HA 0.441 4.764 4.320 0.006 0.000 0.247 30 A C 0.601 178.171 177.584 -0.023 0.000 1.067 30 A CA -0.093 51.922 52.037 -0.038 0.000 0.757 30 A CB -0.251 18.715 19.000 -0.056 0.000 0.996 30 A HN 0.771 nan 8.150 nan 0.000 0.504 31 T N 2.477 117.013 114.554 -0.030 0.000 2.848 31 T HA 0.428 4.782 4.350 0.006 0.000 0.285 31 T C -0.210 174.466 174.700 -0.039 0.000 0.995 31 T CA -0.517 61.570 62.100 -0.020 0.000 0.970 31 T CB 1.463 70.317 68.868 -0.024 0.000 0.976 31 T HN 0.421 nan 8.240 nan 0.000 0.441 32 V N 5.211 125.119 119.914 -0.010 0.000 2.470 32 V HA 0.169 4.292 4.120 0.006 0.000 0.276 32 V C 1.135 177.187 176.094 -0.070 0.000 1.040 32 V CA 0.165 62.450 62.300 -0.024 0.000 1.008 32 V CB 0.189 32.060 31.823 0.080 0.000 0.990 32 V HN 1.002 nan 8.190 nan 0.000 0.477 33 M N 3.187 122.729 119.600 -0.096 0.000 2.300 33 M HA 0.749 5.233 4.480 0.006 0.000 0.313 33 M C 0.117 176.386 176.300 -0.052 0.000 0.988 33 M CA -0.052 55.203 55.300 -0.075 0.000 1.012 33 M CB 1.034 33.640 32.600 0.011 0.000 1.586 33 M HN 0.511 nan 8.290 nan 0.000 0.562 34 A N 1.618 124.383 122.820 -0.093 0.000 2.565 34 A HA 0.789 5.112 4.320 0.006 0.000 0.298 34 A C -1.628 175.892 177.584 -0.105 0.000 1.062 34 A CA -0.568 51.427 52.037 -0.070 0.000 0.723 34 A CB 1.240 20.224 19.000 -0.027 0.000 1.282 34 A HN 0.399 nan 8.150 nan 0.000 0.400 35 I N 1.577 122.090 120.570 -0.095 0.000 2.512 35 I HA 0.621 4.794 4.170 0.006 0.000 0.287 35 I C 0.411 176.442 176.117 -0.144 0.000 1.069 35 I CA -0.527 60.695 61.300 -0.129 0.000 1.056 35 I CB 2.537 40.462 38.000 -0.124 0.000 1.229 35 I HN 0.827 nan 8.210 nan 0.000 0.429 36 G N 3.025 111.719 108.800 -0.177 0.000 2.495 36 G HA2 0.756 4.720 3.960 0.006 0.000 0.318 36 G HA3 0.756 4.720 3.960 0.006 0.000 0.318 36 G C -0.778 173.949 174.900 -0.287 0.000 1.257 36 G CA -0.496 44.489 45.100 -0.192 0.000 0.962 36 G HN 0.549 nan 8.290 nan 0.000 0.483 37 T N -1.726 112.613 114.554 -0.358 0.000 2.906 37 T HA 0.870 5.224 4.350 0.006 0.000 0.295 37 T C -0.370 174.104 174.700 -0.375 0.000 1.061 37 T CA -0.478 61.299 62.100 -0.538 0.000 1.000 37 T CB 2.182 70.384 68.868 -1.110 0.000 1.103 37 T HN 1.735 nan 8.240 nan 0.000 0.486 38 A N 1.861 124.511 122.820 -0.284 0.000 2.594 38 A HA 0.865 5.189 4.320 0.006 0.000 0.295 38 A C -0.995 176.523 177.584 -0.110 0.000 1.071 38 A CA -1.029 50.854 52.037 -0.256 0.000 0.685 38 A CB 1.343 20.224 19.000 -0.198 0.000 1.285 38 A HN 1.348 nan 8.150 nan 0.000 0.405 39 H N -0.955 118.041 119.070 -0.123 0.000 3.012 39 H HA 0.664 5.223 4.556 0.005 0.000 0.367 39 H C -3.253 171.980 175.328 -0.158 0.000 1.211 39 H CA -1.946 54.003 56.048 -0.166 0.000 1.139 39 H CB 0.992 30.539 29.762 -0.358 0.000 1.838 39 H HN 0.370 nan 8.280 nan 0.000 0.550 40 P HA 0.105 nan 4.420 nan 0.000 0.274 40 P C -1.709 175.662 177.300 0.119 0.000 1.246 40 P CA -1.342 61.788 63.100 0.049 0.000 0.795 40 P CB 0.863 32.600 31.700 0.062 0.000 1.006 41 P HA -0.137 nan 4.420 nan 0.000 0.223 41 P C -0.122 177.193 177.300 0.025 0.000 1.151 41 P CA 1.334 64.417 63.100 -0.028 0.000 0.787 41 P CB 0.024 31.596 31.700 -0.212 0.000 0.788 42 H N 1.185 120.417 119.070 0.269 0.000 3.015 42 H HA 0.225 4.785 4.556 0.007 0.000 0.268 42 H C 0.704 176.240 175.328 0.347 0.000 1.113 42 H CA -0.280 55.950 56.048 0.303 0.000 1.479 42 H CB -0.021 29.954 29.762 0.355 0.000 1.493 42 H HN 0.158 nan 8.280 nan 0.000 0.486 43 I N 4.092 124.830 120.570 0.280 0.000 2.396 43 I HA 0.061 4.234 4.170 0.006 0.000 0.289 43 I C 0.092 176.308 176.117 0.165 0.000 1.056 43 I CA 0.221 61.520 61.300 -0.002 0.000 1.365 43 I CB 0.200 38.129 38.000 -0.119 0.000 1.407 43 I HN 0.325 nan 8.210 nan 0.000 0.509 44 F N 7.770 127.647 119.950 -0.121 0.000 2.359 44 F HA 0.334 4.864 4.527 0.004 0.000 0.370 44 F C -1.950 173.818 175.800 -0.053 0.000 1.077 44 F CA -2.254 55.785 58.000 0.064 0.000 1.136 44 F CB 1.288 40.500 39.000 0.353 0.000 1.387 44 F HN 0.283 nan 8.300 nan 0.000 0.468 45 P HA -0.015 nan 4.420 nan 0.000 0.271 45 P C 0.066 177.374 177.300 0.014 0.000 1.216 45 P CA -0.022 63.037 63.100 -0.067 0.000 0.771 45 P CB 1.476 33.132 31.700 -0.074 0.000 0.864 46 Q N 2.462 122.194 119.800 -0.112 0.000 2.224 46 Q HA -0.177 4.166 4.340 0.006 0.000 0.203 46 Q C 1.373 177.383 176.000 0.016 0.000 0.970 46 Q CA 1.986 57.749 55.803 -0.066 0.000 0.865 46 Q CB -0.562 28.030 28.738 -0.244 0.000 0.922 46 Q HN 0.500 nan 8.270 nan 0.000 0.445 47 D N -1.607 118.785 120.400 -0.014 0.000 2.310 47 D HA -0.120 4.523 4.640 0.006 0.000 0.212 47 D C 1.174 177.506 176.300 0.054 0.000 0.965 47 D CA 1.581 55.592 54.000 0.018 0.000 0.879 47 D CB -0.536 40.271 40.800 0.012 0.000 0.921 47 D HN 0.358 nan 8.370 nan 0.000 0.510 48 T N -4.731 109.872 114.554 0.082 0.000 3.084 48 T HA 0.088 4.442 4.350 0.006 0.000 0.270 48 T C 1.407 176.206 174.700 0.165 0.000 1.008 48 T CA -0.591 61.563 62.100 0.089 0.000 0.900 48 T CB -0.690 68.203 68.868 0.041 0.000 1.084 48 T HN 0.016 nan 8.240 nan 0.000 0.538 49 Y N 2.724 123.100 120.300 0.128 0.000 2.181 49 Y HA 0.104 4.657 4.550 0.005 0.000 0.288 49 Y C 2.624 178.769 175.900 0.409 0.000 1.146 49 Y CA 1.236 59.490 58.100 0.257 0.000 1.164 49 Y CB -0.692 37.900 38.460 0.220 0.000 0.982 49 Y HN 0.357 nan 8.280 nan 0.000 0.515 50 A N -0.109 122.933 122.820 0.370 0.000 1.940 50 A HA -0.200 4.124 4.320 0.006 0.000 0.219 50 A C 1.942 179.675 177.584 0.248 0.000 1.176 50 A CA 2.061 54.370 52.037 0.454 0.000 0.631 50 A CB -0.721 18.448 19.000 0.281 0.000 0.814 50 A HN 0.507 nan 8.150 nan 0.000 0.446 51 D N -0.358 120.122 120.400 0.133 0.000 2.103 51 D HA -0.075 4.568 4.640 0.006 0.000 0.199 51 D C 2.140 178.486 176.300 0.076 0.000 0.978 51 D CA 1.458 55.505 54.000 0.079 0.000 0.829 51 D CB -0.542 40.285 40.800 0.045 0.000 0.981 51 D HN 0.215 nan 8.370 nan 0.000 0.464 52 V N 0.773 120.714 119.914 0.046 0.000 2.295 52 V HA -0.258 3.865 4.120 0.006 0.000 0.246 52 V C 2.267 178.376 176.094 0.025 0.000 1.049 52 V CA 1.380 63.689 62.300 0.014 0.000 1.024 52 V CB -0.637 31.182 31.823 -0.008 0.000 0.648 52 V HN 0.156 nan 8.190 nan 0.000 0.447 53 Y N 0.198 120.356 120.300 -0.237 0.000 2.163 53 Y HA -0.196 4.358 4.550 0.006 0.000 0.288 53 Y C 2.156 177.954 175.900 -0.170 0.000 1.136 53 Y CA 1.358 59.279 58.100 -0.299 0.000 1.147 53 Y CB -0.546 37.567 38.460 -0.579 0.000 0.987 53 Y HN 0.229 nan 8.280 nan 0.000 0.509 54 F N 0.245 119.991 119.950 -0.340 0.000 2.293 54 F HA -0.046 4.490 4.527 0.016 0.000 0.300 54 F C 2.702 178.366 175.800 -0.227 0.000 1.086 54 F CA 1.631 59.409 58.000 -0.371 0.000 1.375 54 F CB -0.465 38.400 39.000 -0.224 0.000 1.045 54 F HN 0.001 nan 8.300 nan 0.000 0.516 55 R N 0.231 120.739 120.500 0.014 0.000 2.075 55 R HA 0.001 4.344 4.340 0.006 0.000 0.226 55 R C 2.271 178.546 176.300 -0.042 0.000 1.114 55 R CA 1.113 57.214 56.100 0.001 0.000 0.972 55 R CB -0.384 29.928 30.300 0.020 0.000 0.869 55 R HN 0.157 nan 8.270 nan 0.000 0.437 56 A N 0.155 122.942 122.820 -0.056 0.000 2.067 56 A HA -0.085 4.238 4.320 0.006 0.000 0.219 56 A C 1.764 179.281 177.584 -0.112 0.000 1.158 56 A CA 1.612 53.624 52.037 -0.043 0.000 0.661 56 A CB -0.380 18.638 19.000 0.030 0.000 0.801 56 A HN 0.573 nan 8.150 nan 0.000 0.452 57 T N -4.144 110.266 114.554 -0.240 0.000 3.176 57 T HA 0.204 4.558 4.350 0.006 0.000 0.263 57 T C 0.467 175.029 174.700 -0.230 0.000 1.021 57 T CA 0.292 62.213 62.100 -0.300 0.000 0.905 57 T CB -0.468 68.053 68.868 -0.578 0.000 1.057 57 T HN 0.422 nan 8.240 nan 0.000 0.558 58 N N 0.733 119.353 118.700 -0.133 0.000 2.727 58 N HA -0.191 4.552 4.740 0.006 0.000 0.249 58 N C 0.145 175.674 175.510 0.030 0.000 1.048 58 N CA 0.878 53.908 53.050 -0.033 0.000 0.714 58 N CB -1.554 36.919 38.487 -0.024 0.000 0.959 58 N HN 0.485 nan 8.380 nan 0.000 0.544 59 S N -0.901 114.745 115.700 -0.090 0.000 2.780 59 S HA 0.124 4.598 4.470 0.006 0.000 0.248 59 S C 1.000 175.616 174.600 0.027 0.000 1.036 59 S CA -0.242 57.841 58.200 -0.194 0.000 1.061 59 S CB 0.467 63.291 63.200 -0.626 0.000 1.037 59 S HN 0.463 nan 8.310 nan 0.000 0.584 60 E N 1.852 122.151 120.200 0.165 0.000 2.463 60 E HA -0.178 4.175 4.350 0.006 0.000 0.201 60 E C 1.707 178.383 176.600 0.126 0.000 1.045 60 E CA 0.816 57.327 56.400 0.186 0.000 0.872 60 E CB 0.019 29.794 29.700 0.125 0.000 0.797 60 E HN 0.735 nan 8.360 nan 0.000 0.538 61 H N -0.455 118.654 119.070 0.065 0.000 2.502 61 H HA 0.063 4.620 4.556 0.001 0.000 0.283 61 H C 0.252 175.608 175.328 0.046 0.000 1.015 61 H CA 0.350 56.420 56.048 0.036 0.000 1.298 61 H CB -0.134 29.636 29.762 0.013 0.000 1.411 61 H HN -0.079 nan 8.280 nan 0.000 0.556 62 K N 2.397 122.608 120.400 -0.314 0.000 2.187 62 K HA 0.182 4.505 4.320 0.006 0.000 0.242 62 K C 0.920 177.499 176.600 -0.035 0.000 1.179 62 K CA -0.267 55.921 56.287 -0.165 0.000 1.097 62 K CB 1.292 33.681 32.500 -0.186 0.000 1.634 62 K HN -0.012 nan 8.250 nan 0.000 0.335 63 V N 1.231 121.127 119.914 -0.030 0.000 2.287 63 V HA -0.270 3.853 4.120 0.006 0.000 0.248 63 V C 2.032 178.094 176.094 -0.053 0.000 1.053 63 V CA 1.669 63.943 62.300 -0.043 0.000 1.027 63 V CB -0.214 31.598 31.823 -0.017 0.000 0.646 63 V HN 0.619 nan 8.190 nan 0.000 0.447 64 E N -0.284 119.902 120.200 -0.023 0.000 2.204 64 E HA -0.145 4.208 4.350 0.006 0.000 0.194 64 E C 2.026 178.628 176.600 0.004 0.000 0.989 64 E CA 0.829 57.222 56.400 -0.012 0.000 0.824 64 E CB -0.252 29.449 29.700 0.001 0.000 0.756 64 E HN 0.477 nan 8.360 nan 0.000 0.477 65 L N 1.166 122.404 121.223 0.025 0.000 2.179 65 L HA -0.023 4.320 4.340 0.006 0.000 0.208 65 L C 2.173 179.063 176.870 0.033 0.000 1.096 65 L CA 1.496 56.399 54.840 0.105 0.000 0.779 65 L CB -0.173 41.996 42.059 0.183 0.000 0.922 65 L HN -0.096 nan 8.230 nan 0.000 0.443 66 K N -0.780 119.463 120.400 -0.261 0.000 2.062 66 K HA -0.184 4.139 4.320 0.006 0.000 0.205 66 K C 2.035 178.479 176.600 -0.259 0.000 1.051 66 K CA 1.077 56.930 56.287 -0.723 0.000 0.941 66 K CB 0.122 32.149 32.500 -0.788 0.000 0.719 66 K HN 0.050 nan 8.250 nan 0.000 0.440 67 K N 0.946 121.271 120.400 -0.124 0.000 2.148 67 K HA -0.080 4.243 4.320 0.006 0.000 0.204 67 K C 1.812 178.423 176.600 0.020 0.000 1.050 67 K CA 1.203 57.463 56.287 -0.046 0.000 0.942 67 K CB 0.063 32.539 32.500 -0.041 0.000 0.724 67 K HN 0.049 nan 8.250 nan 0.000 0.446 68 K N -1.047 119.386 120.400 0.055 0.000 2.116 68 K HA -0.033 4.290 4.320 0.006 0.000 0.203 68 K C 1.772 178.492 176.600 0.200 0.000 1.052 68 K CA 0.850 57.210 56.287 0.121 0.000 0.952 68 K CB -0.081 32.495 32.500 0.127 0.000 0.729 68 K HN 0.056 nan 8.250 nan 0.000 0.446 69 F N 1.691 121.674 119.950 0.055 0.000 2.293 69 F HA -0.101 4.433 4.527 0.013 0.000 0.297 69 F C 1.712 177.563 175.800 0.084 0.000 1.089 69 F CA 1.312 59.381 58.000 0.116 0.000 1.377 69 F CB -0.088 39.054 39.000 0.237 0.000 1.051 69 F HN 0.074 nan 8.300 nan 0.000 0.511 70 D N -1.093 119.339 120.400 0.054 0.000 2.178 70 D HA -0.229 4.414 4.640 0.006 0.000 0.202 70 D C 2.070 178.358 176.300 -0.019 0.000 0.974 70 D CA 1.337 55.332 54.000 -0.009 0.000 0.841 70 D CB -0.204 40.604 40.800 0.012 0.000 0.953 70 D HN 0.425 nan 8.370 nan 0.000 0.478 71 H N -0.382 118.646 119.070 -0.071 0.000 2.363 71 H HA 0.093 4.652 4.556 0.005 0.000 0.301 71 H C 2.005 177.277 175.328 -0.093 0.000 1.074 71 H CA 1.374 57.387 56.048 -0.059 0.000 1.354 71 H CB -0.193 29.552 29.762 -0.028 0.000 1.397 71 H HN 0.162 nan 8.280 nan 0.000 0.516 72 I N -0.794 119.674 120.570 -0.170 0.000 2.252 72 I HA -0.307 3.867 4.170 0.006 0.000 0.245 72 I C 2.303 178.222 176.117 -0.330 0.000 1.102 72 I CA 0.930 62.076 61.300 -0.257 0.000 1.385 72 I CB -0.294 37.583 38.000 -0.206 0.000 1.064 72 I HN 0.367 nan 8.210 nan 0.000 0.414 73 C N 0.670 119.729 119.300 -0.402 0.000 2.435 73 C HA -0.121 4.342 4.460 0.006 0.000 0.279 73 C C 2.676 177.550 174.990 -0.192 0.000 1.321 73 C CA 0.777 59.601 59.018 -0.323 0.000 1.752 73 C CB -0.960 26.609 27.740 -0.284 0.000 1.959 73 C HN 0.412 nan 8.230 nan 0.000 0.500 74 K N 0.453 120.751 120.400 -0.170 0.000 2.228 74 K HA -0.039 4.285 4.320 0.006 0.000 0.202 74 K C 1.814 178.343 176.600 -0.117 0.000 1.051 74 K CA 0.750 56.972 56.287 -0.108 0.000 0.960 74 K CB 0.031 32.480 32.500 -0.086 0.000 0.743 74 K HN 0.378 nan 8.250 nan 0.000 0.458 75 K N 0.258 120.538 120.400 -0.199 0.000 2.393 75 K HA 0.014 4.337 4.320 0.006 0.000 0.193 75 K C 1.744 178.279 176.600 -0.109 0.000 1.026 75 K CA 0.815 57.001 56.287 -0.168 0.000 1.064 75 K CB 0.433 32.781 32.500 -0.253 0.000 0.833 75 K HN 0.258 nan 8.250 nan 0.000 0.521 76 T N -1.176 113.307 114.554 -0.118 0.000 2.995 76 T HA -0.056 4.297 4.350 0.006 0.000 0.269 76 T C 1.047 175.727 174.700 -0.033 0.000 1.091 76 T CA 0.211 62.248 62.100 -0.105 0.000 1.128 76 T CB -0.161 68.605 68.868 -0.170 0.000 0.891 76 T HN 0.025 nan 8.240 nan 0.000 0.492 77 M N 0.036 119.665 119.600 0.047 0.000 2.537 77 M HA -0.098 4.385 4.480 0.006 0.000 0.205 77 M C -0.562 175.895 176.300 0.262 0.000 0.450 77 M CA 0.293 55.732 55.300 0.231 0.000 0.553 77 M CB -2.491 30.207 32.600 0.162 0.000 2.046 77 M HN 0.502 nan 8.290 nan 0.000 0.797 78 I N -1.054 119.487 120.570 -0.048 0.000 2.404 78 I HA 0.485 4.659 4.170 0.006 0.000 0.293 78 I C 1.437 177.057 176.117 -0.827 0.000 0.992 78 I CA 0.005 61.107 61.300 -0.331 0.000 1.149 78 I CB 1.924 39.741 38.000 -0.306 0.000 1.315 78 I HN 0.305 nan 8.210 nan 0.000 0.446 79 G N 5.519 113.424 108.800 -1.491 0.000 2.559 79 G HA2 0.127 4.090 3.960 0.006 0.000 0.209 79 G HA3 0.127 4.090 3.960 0.006 0.000 0.209 79 G C 0.231 174.605 174.900 -0.877 0.000 1.151 79 G CA 0.209 44.224 45.100 -1.808 0.000 0.824 79 G HN 0.617 nan 8.290 nan 0.000 0.543 80 K N -1.065 118.885 120.400 -0.750 0.000 2.575 80 K HA 0.738 5.061 4.320 0.006 0.000 0.279 80 K C -1.469 174.792 176.600 -0.565 0.000 0.969 80 K CA -1.016 54.937 56.287 -0.557 0.000 0.868 80 K CB 1.879 34.040 32.500 -0.564 0.000 1.457 80 K HN 0.017 nan 8.250 nan 0.000 0.426 81 R N 0.704 120.878 120.500 -0.543 0.000 2.808 81 R HA 0.421 4.764 4.340 0.006 0.000 0.272 81 R C -1.490 174.346 176.300 -0.773 0.000 0.995 81 R CA -0.928 54.803 56.100 -0.616 0.000 0.917 81 R CB 1.737 31.659 30.300 -0.629 0.000 1.217 81 R HN 0.553 nan 8.270 nan 0.000 0.471 82 Y N 0.762 120.669 120.300 -0.654 0.000 2.377 82 Y HA 0.536 5.089 4.550 0.005 0.000 0.339 82 Y C -0.521 174.866 175.900 -0.855 0.000 1.011 82 Y CA -0.501 57.312 58.100 -0.479 0.000 1.093 82 Y CB 1.315 39.632 38.460 -0.238 0.000 1.201 82 Y HN 0.337 nan 8.280 nan 0.000 0.455 83 F N 0.847 120.716 119.950 -0.135 0.000 2.613 83 F HA 0.280 4.814 4.527 0.011 0.000 0.314 83 F C 0.710 176.382 175.800 -0.213 0.000 1.075 83 F CA -1.473 56.248 58.000 -0.464 0.000 0.945 83 F CB 1.403 39.551 39.000 -1.420 0.000 1.310 83 F HN 0.524 nan 8.300 nan 0.000 0.467 84 N N 0.688 119.394 118.700 0.009 0.000 2.449 84 N HA -0.045 4.698 4.740 0.006 0.000 0.191 84 N C -0.819 174.670 175.510 -0.035 0.000 1.161 84 N CA 0.322 53.409 53.050 0.063 0.000 0.863 84 N CB -0.455 38.048 38.487 0.026 0.000 0.980 84 N HN 0.645 nan 8.380 nan 0.000 0.458 85 Y N -1.235 119.046 120.300 -0.032 0.000 2.545 85 Y HA 0.675 5.234 4.550 0.015 0.000 0.348 85 Y C -0.810 175.055 175.900 -0.059 0.000 1.002 85 Y CA -1.551 56.395 58.100 -0.257 0.000 1.039 85 Y CB 1.069 39.460 38.460 -0.115 0.000 1.271 85 Y HN -0.117 nan 8.280 nan 0.000 0.467 86 D N -0.368 120.072 120.400 0.065 0.000 2.689 86 D HA 0.239 4.883 4.640 0.006 0.000 0.255 86 D C 0.215 176.721 176.300 0.343 0.000 1.113 86 D CA -0.793 53.284 54.000 0.128 0.000 1.115 86 D CB 0.752 41.390 40.800 -0.269 0.000 1.334 86 D HN 0.723 nan 8.370 nan 0.000 0.621 87 E N -0.559 119.759 120.200 0.196 0.000 2.153 87 E HA -0.182 4.172 4.350 0.006 0.000 0.194 87 E C 1.442 178.132 176.600 0.149 0.000 0.988 87 E CA 0.855 57.357 56.400 0.170 0.000 0.811 87 E CB 0.134 29.873 29.700 0.065 0.000 0.746 87 E HN 0.592 nan 8.360 nan 0.000 0.466 88 E N 0.165 120.447 120.200 0.136 0.000 2.106 88 E HA -0.178 4.175 4.350 0.006 0.000 0.192 88 E C 1.746 178.446 176.600 0.167 0.000 0.984 88 E CA 0.570 57.042 56.400 0.120 0.000 0.806 88 E CB -0.042 29.723 29.700 0.108 0.000 0.750 88 E HN 0.186 nan 8.360 nan 0.000 0.458 89 F N 0.973 120.977 119.950 0.091 0.000 2.146 89 F HA -0.096 4.435 4.527 0.007 0.000 0.298 89 F C 1.881 177.788 175.800 0.177 0.000 1.096 89 F CA 1.087 59.175 58.000 0.148 0.000 1.275 89 F CB 0.050 39.172 39.000 0.204 0.000 1.008 89 F HN -0.006 nan 8.300 nan 0.000 0.480 90 L N -0.031 121.400 121.223 0.346 0.000 2.275 90 L HA -0.199 4.144 4.340 0.006 0.000 0.215 90 L C 2.122 179.041 176.870 0.080 0.000 1.119 90 L CA 1.178 56.134 54.840 0.192 0.000 0.790 90 L CB -0.597 41.527 42.059 0.108 0.000 0.919 90 L HN 0.100 nan 8.230 nan 0.000 0.443 91 K N 0.220 120.640 120.400 0.033 0.000 2.283 91 K HA -0.122 4.201 4.320 0.006 0.000 0.202 91 K C 1.833 178.363 176.600 -0.117 0.000 1.048 91 K CA 0.855 57.125 56.287 -0.030 0.000 0.948 91 K CB 0.068 32.556 32.500 -0.020 0.000 0.742 91 K HN 0.286 nan 8.250 nan 0.000 0.458 92 K N -0.199 120.062 120.400 -0.231 0.000 2.432 92 K HA -0.040 4.283 4.320 0.006 0.000 0.196 92 K C -0.245 175.951 176.600 -0.674 0.000 1.038 92 K CA 0.689 56.675 56.287 -0.501 0.000 0.986 92 K CB 0.291 32.328 32.500 -0.771 0.000 0.782 92 K HN 0.104 nan 8.250 nan 0.000 0.485 93 Y N 0.554 120.764 120.300 -0.151 0.000 2.748 93 Y HA 0.186 4.733 4.550 -0.006 0.000 0.359 93 Y C -1.949 173.896 175.900 -0.091 0.000 1.030 93 Y CA -2.419 55.609 58.100 -0.121 0.000 1.169 93 Y CB 1.008 39.390 38.460 -0.131 0.000 1.127 93 Y HN -0.032 nan 8.280 nan 0.000 0.644 94 P HA -0.131 nan 4.420 nan 0.000 0.230 94 P C 0.650 177.953 177.300 0.005 0.000 1.158 94 P CA 1.233 64.332 63.100 -0.002 0.000 0.769 94 P CB 0.464 32.149 31.700 -0.025 0.000 0.807 95 N N 0.630 119.346 118.700 0.026 0.000 2.300 95 N HA -0.071 4.673 4.740 0.006 0.000 0.179 95 N C 1.815 177.321 175.510 -0.007 0.000 1.016 95 N CA 0.747 53.804 53.050 0.012 0.000 0.876 95 N CB -1.223 37.277 38.487 0.023 0.000 0.979 95 N HN 0.226 nan 8.380 nan 0.000 0.432 96 I N 1.361 121.931 120.570 0.001 0.000 2.406 96 I HA -0.143 4.030 4.170 0.006 0.000 0.249 96 I C 1.797 177.878 176.117 -0.060 0.000 1.122 96 I CA 1.515 62.784 61.300 -0.052 0.000 1.431 96 I CB -0.406 37.533 38.000 -0.101 0.000 1.087 96 I HN 0.278 nan 8.210 nan 0.000 0.424 97 T N -1.931 112.596 114.554 -0.046 0.000 3.148 97 T HA 0.068 4.421 4.350 0.006 0.000 0.253 97 T C 0.936 175.596 174.700 -0.067 0.000 1.134 97 T CA 0.116 62.176 62.100 -0.067 0.000 1.051 97 T CB -0.486 68.343 68.868 -0.065 0.000 0.959 97 T HN 0.332 nan 8.240 nan 0.000 0.525 98 S N -0.449 115.229 115.700 -0.037 0.000 2.694 98 S HA 0.453 4.926 4.470 0.006 0.000 0.278 98 S C 0.688 175.302 174.600 0.024 0.000 1.152 98 S CA -0.896 57.299 58.200 -0.009 0.000 1.010 98 S CB 0.638 63.839 63.200 0.001 0.000 1.104 98 S HN 0.287 nan 8.310 nan 0.000 0.547 99 Y N 0.980 121.254 120.300 -0.043 0.000 2.205 99 Y HA 0.092 4.642 4.550 -0.001 0.000 0.292 99 Y C 1.188 177.095 175.900 0.012 0.000 1.119 99 Y CA 1.699 59.788 58.100 -0.018 0.000 1.117 99 Y CB 0.087 38.541 38.460 -0.010 0.000 1.037 99 Y HN 0.792 nan 8.280 nan 0.000 0.510 100 D N -0.597 119.721 120.400 -0.137 0.000 2.650 100 D HA 0.121 4.764 4.640 0.006 0.000 0.265 100 D C -0.637 175.625 176.300 -0.064 0.000 1.339 100 D CA -0.201 53.687 54.000 -0.186 0.000 0.816 100 D CB -0.619 40.100 40.800 -0.135 0.000 1.091 100 D HN 0.337 nan 8.370 nan 0.000 0.483 101 E N 1.094 121.270 120.200 -0.041 0.000 2.373 101 E HA 0.282 4.636 4.350 0.006 0.000 0.263 101 E C -2.342 174.241 176.600 -0.030 0.000 1.073 101 E CA -1.885 54.502 56.400 -0.020 0.000 0.894 101 E CB 0.728 30.422 29.700 -0.009 0.000 1.008 101 E HN 0.008 nan 8.360 nan 0.000 0.420 102 P HA -0.079 nan 4.420 nan 0.000 0.260 102 P C -0.253 177.038 177.300 -0.016 0.000 1.185 102 P CA 0.692 63.782 63.100 -0.017 0.000 0.763 102 P CB 0.459 32.153 31.700 -0.009 0.000 0.776 103 S N 1.632 117.317 115.700 -0.025 0.000 2.800 103 S HA 0.033 4.506 4.470 0.006 0.000 0.266 103 S C 1.186 175.764 174.600 -0.037 0.000 1.029 103 S CA -0.304 57.879 58.200 -0.028 0.000 1.302 103 S CB -0.740 62.434 63.200 -0.043 0.000 1.212 103 S HN 0.228 nan 8.310 nan 0.000 0.683 104 L N 3.258 124.462 121.223 -0.032 0.000 2.042 104 L HA -0.008 4.335 4.340 0.006 0.000 0.210 104 L C 1.838 178.689 176.870 -0.032 0.000 1.076 104 L CA 2.143 56.963 54.840 -0.033 0.000 0.749 104 L CB -0.992 41.051 42.059 -0.027 0.000 0.893 104 L HN 0.235 nan 8.230 nan 0.000 0.432 105 N N 0.123 118.811 118.700 -0.019 0.000 2.069 105 N HA -0.199 4.544 4.740 0.006 0.000 0.191 105 N C 1.554 177.059 175.510 -0.008 0.000 1.031 105 N CA 1.724 54.769 53.050 -0.009 0.000 0.852 105 N CB -0.543 37.946 38.487 0.003 0.000 1.018 105 N HN 0.446 nan 8.380 nan 0.000 0.423 106 D N 0.273 120.665 120.400 -0.012 0.000 2.144 106 D HA -0.039 4.604 4.640 0.006 0.000 0.200 106 D C 1.991 178.206 176.300 -0.142 0.000 0.978 106 D CA 0.688 54.664 54.000 -0.041 0.000 0.833 106 D CB -0.064 40.728 40.800 -0.013 0.000 0.961 106 D HN 0.293 nan 8.370 nan 0.000 0.470 107 R N 0.302 120.730 120.500 -0.120 0.000 2.092 107 R HA -0.031 4.312 4.340 0.006 0.000 0.231 107 R C 2.292 178.557 176.300 -0.057 0.000 1.119 107 R CA 0.749 56.784 56.100 -0.108 0.000 0.970 107 R CB -0.024 30.227 30.300 -0.083 0.000 0.864 107 R HN 0.191 nan 8.270 nan 0.000 0.440 108 Q N 0.639 120.414 119.800 -0.042 0.000 2.079 108 Q HA -0.139 4.204 4.340 0.006 0.000 0.200 108 Q C 1.440 177.438 176.000 -0.003 0.000 0.974 108 Q CA 1.273 57.061 55.803 -0.025 0.000 0.840 108 Q CB -0.116 28.605 28.738 -0.027 0.000 0.898 108 Q HN 0.329 nan 8.270 nan 0.000 0.430 109 D N 0.296 120.697 120.400 0.003 0.000 2.218 109 D HA -0.087 4.556 4.640 0.006 0.000 0.204 109 D C 1.864 178.197 176.300 0.056 0.000 0.976 109 D CA 0.793 54.814 54.000 0.034 0.000 0.853 109 D CB 0.001 40.833 40.800 0.054 0.000 0.939 109 D HN 0.283 nan 8.370 nan 0.000 0.481 110 I N -0.318 120.273 120.570 0.035 0.000 2.385 110 I HA -0.151 4.023 4.170 0.006 0.000 0.244 110 I C 2.204 178.364 176.117 0.070 0.000 1.089 110 I CA 0.383 61.731 61.300 0.080 0.000 1.410 110 I CB 0.056 38.092 38.000 0.059 0.000 1.117 110 I HN 0.008 nan 8.210 nan 0.000 0.429 111 C N 0.113 119.437 119.300 0.041 0.000 2.457 111 C HA -0.054 4.410 4.460 0.006 0.000 0.278 111 C C 2.871 177.892 174.990 0.052 0.000 1.309 111 C CA 0.134 59.181 59.018 0.047 0.000 1.735 111 C CB -0.542 27.214 27.740 0.026 0.000 1.992 111 C HN 0.318 nan 8.230 nan 0.000 0.493 112 V N 2.495 122.430 119.914 0.036 0.000 2.287 112 V HA -0.152 3.972 4.120 0.006 0.000 0.248 112 V C 0.187 176.306 176.094 0.042 0.000 1.053 112 V CA 2.625 64.947 62.300 0.036 0.000 1.027 112 V CB -1.626 30.209 31.823 0.021 0.000 0.646 112 V HN 0.501 nan 8.190 nan 0.000 0.447 113 P HA 0.096 nan 4.420 nan 0.000 0.238 113 P C 1.656 178.990 177.300 0.057 0.000 1.183 113 P CA 1.386 64.515 63.100 0.049 0.000 0.813 113 P CB 0.165 31.899 31.700 0.058 0.000 0.944 114 G N 0.866 109.709 108.800 0.072 0.000 2.394 114 G HA2 -0.140 3.823 3.960 0.006 0.000 0.215 114 G HA3 -0.140 3.823 3.960 0.006 0.000 0.215 114 G C 1.626 176.581 174.900 0.091 0.000 1.165 114 G CA 0.536 45.683 45.100 0.079 0.000 0.784 114 G HN 0.106 nan 8.290 nan 0.000 0.535 115 V N 1.870 121.850 119.914 0.111 0.000 2.295 115 V HA -0.090 4.033 4.120 0.006 0.000 0.246 115 V C 0.243 176.491 176.094 0.258 0.000 1.049 115 V CA 2.108 64.517 62.300 0.181 0.000 1.024 115 V CB -0.922 31.034 31.823 0.221 0.000 0.648 115 V HN 0.271 nan 8.190 nan 0.000 0.447 116 P HA -0.086 nan 4.420 nan 0.000 0.218 116 P C 1.630 178.990 177.300 0.101 0.000 1.149 116 P CA 1.703 64.824 63.100 0.035 0.000 0.817 116 P CB -0.094 31.508 31.700 -0.163 0.000 0.785 117 A N -0.511 122.353 122.820 0.072 0.000 1.898 117 A HA -0.167 4.157 4.320 0.006 0.000 0.216 117 A C 2.093 179.711 177.584 0.057 0.000 1.181 117 A CA 1.409 53.478 52.037 0.053 0.000 0.620 117 A CB -1.618 17.409 19.000 0.046 0.000 0.819 117 A HN 0.161 nan 8.150 nan 0.000 0.442 118 L N 0.027 121.294 121.223 0.072 0.000 2.093 118 L HA 0.059 4.402 4.340 0.006 0.000 0.208 118 L C 2.348 179.243 176.870 0.043 0.000 1.085 118 L CA 2.184 57.050 54.840 0.044 0.000 0.755 118 L CB -0.988 41.099 42.059 0.047 0.000 0.904 118 L HN 0.285 nan 8.230 nan 0.000 0.435 119 G N -1.873 107.001 108.800 0.123 0.000 2.422 119 G HA2 -0.229 3.734 3.960 0.006 0.000 0.218 119 G HA3 -0.229 3.734 3.960 0.006 0.000 0.218 119 G C 1.443 176.394 174.900 0.086 0.000 1.146 119 G CA 1.112 46.280 45.100 0.114 0.000 0.769 119 G HN 0.413 nan 8.290 nan 0.000 0.547 120 T N 0.812 115.429 114.554 0.105 0.000 2.788 120 T HA -0.059 4.294 4.350 0.006 0.000 0.268 120 T C 2.169 176.871 174.700 0.003 0.000 1.044 120 T CA 1.446 63.577 62.100 0.051 0.000 1.139 120 T CB -0.141 68.749 68.868 0.037 0.000 0.867 120 T HN 0.471 nan 8.240 nan 0.000 0.454 121 E N 0.918 121.110 120.200 -0.012 0.000 2.077 121 E HA -0.086 4.268 4.350 0.006 0.000 0.193 121 E C 2.510 179.063 176.600 -0.077 0.000 0.989 121 E CA 1.055 57.426 56.400 -0.049 0.000 0.800 121 E CB -0.171 29.489 29.700 -0.066 0.000 0.746 121 E HN 0.486 nan 8.360 nan 0.000 0.452 122 A N 1.273 124.040 122.820 -0.087 0.000 1.929 122 A HA 0.005 4.328 4.320 0.006 0.000 0.216 122 A C 2.356 179.877 177.584 -0.105 0.000 1.176 122 A CA 1.358 53.319 52.037 -0.128 0.000 0.628 122 A CB -0.453 18.456 19.000 -0.151 0.000 0.816 122 A HN 0.278 nan 8.150 nan 0.000 0.444 123 A N -0.431 122.348 122.820 -0.069 0.000 1.933 123 A HA 0.001 4.325 4.320 0.006 0.000 0.218 123 A C 2.188 179.753 177.584 -0.031 0.000 1.175 123 A CA 1.723 53.729 52.037 -0.052 0.000 0.628 123 A CB -0.884 18.107 19.000 -0.016 0.000 0.814 123 A HN 0.364 nan 8.150 nan 0.000 0.444 124 V N 0.218 120.118 119.914 -0.024 0.000 2.343 124 V HA -0.285 3.839 4.120 0.006 0.000 0.247 124 V C 2.434 178.520 176.094 -0.013 0.000 1.051 124 V CA 2.389 64.683 62.300 -0.009 0.000 1.036 124 V CB -0.643 31.171 31.823 -0.016 0.000 0.654 124 V HN 0.563 nan 8.190 nan 0.000 0.451 125 K N 0.164 120.539 120.400 -0.043 0.000 2.097 125 K HA -0.045 4.278 4.320 0.006 0.000 0.205 125 K C 2.304 178.884 176.600 -0.034 0.000 1.050 125 K CA 1.328 57.585 56.287 -0.049 0.000 0.938 125 K CB -0.354 32.092 32.500 -0.090 0.000 0.718 125 K HN 0.469 nan 8.250 nan 0.000 0.442 126 A N 1.505 124.296 122.820 -0.049 0.000 1.898 126 A HA -0.114 4.210 4.320 0.006 0.000 0.216 126 A C 2.110 179.718 177.584 0.040 0.000 1.181 126 A CA 1.179 53.189 52.037 -0.045 0.000 0.620 126 A CB -0.525 18.413 19.000 -0.103 0.000 0.819 126 A HN 0.153 nan 8.150 nan 0.000 0.442 127 I N -0.674 119.938 120.570 0.072 0.000 2.315 127 I HA -0.211 3.962 4.170 0.006 0.000 0.248 127 I C 2.502 178.746 176.117 0.210 0.000 1.117 127 I CA 1.661 63.091 61.300 0.218 0.000 1.404 127 I CB -0.210 37.894 38.000 0.172 0.000 1.071 127 I HN 0.364 nan 8.210 nan 0.000 0.419 128 E N 1.261 121.520 120.200 0.099 0.000 2.072 128 E HA -0.259 4.095 4.350 0.006 0.000 0.191 128 E C 2.045 178.681 176.600 0.061 0.000 0.985 128 E CA 1.428 57.862 56.400 0.058 0.000 0.801 128 E CB -0.096 29.616 29.700 0.020 0.000 0.750 128 E HN 0.408 nan 8.360 nan 0.000 0.452 129 E N -1.050 119.194 120.200 0.072 0.000 2.072 129 E HA -0.176 4.177 4.350 0.006 0.000 0.191 129 E C 1.707 178.384 176.600 0.129 0.000 0.985 129 E CA 1.084 57.524 56.400 0.067 0.000 0.801 129 E CB -0.369 29.354 29.700 0.038 0.000 0.750 129 E HN 0.415 nan 8.360 nan 0.000 0.452 130 W N 0.738 122.010 121.300 -0.046 0.000 2.338 130 W HA -0.130 4.533 4.660 0.006 0.000 0.304 130 W C 1.548 178.046 176.519 -0.034 0.000 1.212 130 W CA 2.705 60.023 57.345 -0.043 0.000 1.264 130 W CB -0.490 28.945 29.460 -0.041 0.000 1.142 130 W HN 0.336 nan 8.180 nan 0.000 0.512 131 G N 0.161 108.938 108.800 -0.038 0.000 2.234 131 G HA2 -0.325 3.638 3.960 0.006 0.000 0.260 131 G HA3 -0.325 3.638 3.960 0.006 0.000 0.260 131 G C 0.739 175.405 174.900 -0.390 0.000 0.987 131 G CA 0.300 45.284 45.100 -0.194 0.000 0.625 131 G HN 0.402 nan 8.290 nan 0.000 0.532 132 R N 0.817 120.811 120.500 -0.842 0.000 2.532 132 R HA 0.493 4.837 4.340 0.006 0.000 0.272 132 R C -2.390 173.571 176.300 -0.566 0.000 1.032 132 R CA -1.819 53.721 56.100 -0.934 0.000 1.089 132 R CB 0.549 29.858 30.300 -1.651 0.000 1.098 132 R HN 0.064 nan 8.270 nan 0.000 0.526 133 P HA -0.058 nan 4.420 nan 0.000 0.266 133 P C -0.075 177.275 177.300 0.083 0.000 1.195 133 P CA 0.170 63.222 63.100 -0.079 0.000 0.768 133 P CB 0.560 32.226 31.700 -0.057 0.000 0.838 134 K N 0.929 121.417 120.400 0.146 0.000 2.280 134 K HA -0.121 4.202 4.320 0.006 0.000 0.202 134 K C 1.391 178.101 176.600 0.184 0.000 1.047 134 K CA 1.790 58.207 56.287 0.217 0.000 0.942 134 K CB -0.552 32.029 32.500 0.135 0.000 0.739 134 K HN 0.395 nan 8.250 nan 0.000 0.457 135 S N 0.895 116.677 115.700 0.136 0.000 2.481 135 S HA -0.068 4.405 4.470 0.006 0.000 0.231 135 S C 1.342 176.002 174.600 0.100 0.000 0.996 135 S CA 0.660 58.939 58.200 0.130 0.000 0.942 135 S CB -0.057 63.214 63.200 0.119 0.000 0.768 135 S HN 0.465 nan 8.310 nan 0.000 0.520 136 E N 0.389 120.683 120.200 0.158 0.000 2.489 136 E HA 0.284 4.638 4.350 0.006 0.000 0.193 136 E C -0.322 176.450 176.600 0.286 0.000 1.057 136 E CA -0.168 56.347 56.400 0.193 0.000 0.866 136 E CB 0.077 29.878 29.700 0.169 0.000 0.916 136 E HN 0.602 nan 8.360 nan 0.000 0.500 137 I N 1.743 122.457 120.570 0.241 0.000 2.396 137 I HA -0.036 4.138 4.170 0.006 0.000 0.289 137 I C 1.507 177.678 176.117 0.090 0.000 1.056 137 I CA 0.115 61.484 61.300 0.115 0.000 1.365 137 I CB 1.294 39.324 38.000 0.050 0.000 1.407 137 I HN 0.063 nan 8.210 nan 0.000 0.509 138 T N 1.027 115.647 114.554 0.111 0.000 3.015 138 T HA 0.162 4.515 4.350 0.006 0.000 0.250 138 T C 0.383 175.061 174.700 -0.037 0.000 1.057 138 T CA 0.286 62.427 62.100 0.069 0.000 1.066 138 T CB 0.007 68.973 68.868 0.164 0.000 0.959 138 T HN 0.506 nan 8.240 nan 0.000 0.488 139 H N 0.029 119.134 119.070 0.059 0.000 2.717 139 H HA 0.740 5.299 4.556 0.005 0.000 0.366 139 H C -1.554 173.832 175.328 0.097 0.000 1.132 139 H CA -1.077 55.049 56.048 0.130 0.000 1.180 139 H CB 1.936 31.767 29.762 0.115 0.000 1.678 139 H HN 0.147 nan 8.280 nan 0.000 0.537 140 L N 2.955 124.349 121.223 0.286 0.000 2.376 140 L HA 0.565 4.908 4.340 0.006 0.000 0.275 140 L C -1.496 175.549 176.870 0.292 0.000 0.987 140 L CA -0.615 54.345 54.840 0.200 0.000 0.828 140 L CB 1.437 43.577 42.059 0.135 0.000 1.249 140 L HN 0.496 nan 8.230 nan 0.000 0.409 141 V N 6.235 126.249 119.914 0.166 0.000 2.293 141 V HA 0.367 4.491 4.120 0.006 0.000 0.275 141 V C -0.443 175.668 176.094 0.029 0.000 1.021 141 V CA -0.335 62.038 62.300 0.121 0.000 0.815 141 V CB 0.800 32.602 31.823 -0.036 0.000 1.025 141 V HN 0.643 nan 8.190 nan 0.000 0.448 142 F N 4.834 124.750 119.950 -0.057 0.000 2.421 142 F HA 0.690 5.219 4.527 0.004 0.000 0.337 142 F C 0.017 175.725 175.800 -0.154 0.000 1.105 142 F CA -0.315 57.625 58.000 -0.100 0.000 1.049 142 F CB 1.263 40.209 39.000 -0.089 0.000 1.139 142 F HN 0.549 nan 8.300 nan 0.000 0.479 143 C N 5.443 124.435 119.300 -0.513 0.000 2.481 143 C HA 0.818 5.281 4.460 0.006 0.000 0.324 143 C C -0.815 174.038 174.990 -0.229 0.000 1.170 143 C CA 0.001 58.846 59.018 -0.288 0.000 1.361 143 C CB 0.570 28.112 27.740 -0.330 0.000 1.977 143 C HN 0.987 nan 8.230 nan 0.000 0.459 144 T N 2.823 117.400 114.554 0.038 0.000 2.957 144 T HA 0.446 4.799 4.350 0.006 0.000 0.336 144 T C 0.105 174.877 174.700 0.120 0.000 1.462 144 T CA -0.190 61.971 62.100 0.101 0.000 1.073 144 T CB 1.619 70.661 68.868 0.291 0.000 1.319 144 T HN 0.604 nan 8.240 nan 0.000 0.485 145 S N 1.181 116.883 115.700 0.004 0.000 2.578 145 S HA 0.253 4.726 4.470 0.006 0.000 0.231 145 S C 0.020 174.592 174.600 -0.047 0.000 0.994 145 S CA -0.247 57.928 58.200 -0.041 0.000 0.956 145 S CB 0.027 63.151 63.200 -0.127 0.000 0.870 145 S HN 0.757 nan 8.310 nan 0.000 0.494 146 C N 2.912 122.209 119.300 -0.006 0.000 2.317 146 C HA 0.773 5.236 4.460 0.006 0.000 0.306 146 C C 0.845 175.837 174.990 0.004 0.000 1.087 146 C CA -0.964 58.048 59.018 -0.010 0.000 1.529 146 C CB -0.744 27.000 27.740 0.006 0.000 1.880 146 C HN 0.613 nan 8.230 nan 0.000 0.417 147 G N 2.234 110.994 108.800 -0.067 0.000 2.907 147 G HA2 0.266 4.229 3.960 0.006 0.000 0.686 147 G HA3 0.266 4.229 3.960 0.006 0.000 0.686 147 G C -1.030 173.704 174.900 -0.275 0.000 1.115 147 G CA -0.254 44.786 45.100 -0.100 0.000 0.760 147 G HN 1.716 nan 8.290 nan 0.000 0.620 148 V N -1.205 118.504 119.914 -0.342 0.000 2.789 148 V HA 0.992 5.115 4.120 0.006 0.000 0.311 148 V C -0.420 175.554 176.094 -0.200 0.000 1.073 148 V CA -0.421 61.517 62.300 -0.602 0.000 0.921 148 V CB 2.207 33.629 31.823 -0.669 0.000 1.009 148 V HN 1.309 nan 8.190 nan 0.000 0.426 149 D N 2.508 122.887 120.400 -0.035 0.000 2.653 149 D HA 0.666 5.309 4.640 0.006 0.000 0.258 149 D C -1.338 175.002 176.300 0.067 0.000 1.252 149 D CA -0.459 53.554 54.000 0.022 0.000 0.777 149 D CB 2.236 43.051 40.800 0.026 0.000 1.339 149 D HN 0.755 nan 8.370 nan 0.000 0.422 150 M N 2.327 121.926 119.600 -0.001 0.000 2.106 150 M HA 0.402 4.885 4.480 0.006 0.000 0.288 150 M C -2.277 173.948 176.300 -0.124 0.000 0.941 150 M CA -1.455 53.818 55.300 -0.044 0.000 0.934 150 M CB 2.058 34.637 32.600 -0.035 0.000 1.551 150 M HN 0.167 nan 8.290 nan 0.000 0.437 151 P HA 0.197 nan 4.420 nan 0.000 0.271 151 P C -0.381 176.853 177.300 -0.110 0.000 1.220 151 P CA -0.212 62.695 63.100 -0.321 0.000 0.768 151 P CB 0.646 31.786 31.700 -0.934 0.000 0.848 152 S N 1.769 117.458 115.700 -0.018 0.000 2.592 152 S HA 0.146 4.619 4.470 0.006 0.000 0.256 152 S C 1.625 176.223 174.600 -0.003 0.000 1.369 152 S CA -0.106 58.129 58.200 0.059 0.000 0.984 152 S CB -0.039 63.141 63.200 -0.035 0.000 0.919 152 S HN 0.608 nan 8.310 nan 0.000 0.576 153 A N 1.237 124.010 122.820 -0.078 0.000 1.986 153 A HA -0.197 4.126 4.320 0.006 0.000 0.220 153 A C 1.937 179.066 177.584 -0.759 0.000 1.171 153 A CA 1.813 53.605 52.037 -0.408 0.000 0.640 153 A CB -1.198 17.557 19.000 -0.408 0.000 0.811 153 A HN 0.976 nan 8.150 nan 0.000 0.451 154 D N -0.928 119.194 120.400 -0.463 0.000 2.117 154 D HA -0.206 4.438 4.640 0.006 0.000 0.198 154 D C 1.794 178.020 176.300 -0.124 0.000 0.982 154 D CA 1.341 55.197 54.000 -0.241 0.000 0.828 154 D CB -0.810 39.963 40.800 -0.044 0.000 0.967 154 D HN 0.483 nan 8.370 nan 0.000 0.464 155 F N 1.662 121.497 119.950 -0.192 0.000 2.102 155 F HA -0.181 4.349 4.527 0.005 0.000 0.298 155 F C 2.431 178.154 175.800 -0.130 0.000 1.105 155 F CA 1.509 59.433 58.000 -0.127 0.000 1.239 155 F CB -0.123 38.818 39.000 -0.099 0.000 0.991 155 F HN -0.209 nan 8.300 nan 0.000 0.474 156 Q N -0.278 119.519 119.800 -0.004 0.000 2.124 156 Q HA -0.230 4.113 4.340 0.006 0.000 0.202 156 Q C 2.618 178.503 176.000 -0.192 0.000 0.977 156 Q CA 1.610 57.359 55.803 -0.091 0.000 0.850 156 Q CB -1.575 27.147 28.738 -0.027 0.000 0.901 156 Q HN 0.616 nan 8.270 nan 0.000 0.429 157 C N 0.701 119.853 119.300 -0.247 0.000 2.446 157 C HA 0.023 4.486 4.460 0.006 0.000 0.277 157 C C 2.879 177.807 174.990 -0.104 0.000 1.275 157 C CA 0.965 59.898 59.018 -0.141 0.000 1.727 157 C CB -1.026 26.664 27.740 -0.083 0.000 2.010 157 C HN 0.571 nan 8.230 nan 0.000 0.486 158 A N 0.060 122.789 122.820 -0.152 0.000 1.933 158 A HA -0.197 4.126 4.320 0.006 0.000 0.218 158 A C 2.310 179.770 177.584 -0.208 0.000 1.175 158 A CA 2.022 53.968 52.037 -0.152 0.000 0.628 158 A CB -0.709 18.188 19.000 -0.172 0.000 0.814 158 A HN 0.768 nan 8.150 nan 0.000 0.444 159 K N -0.348 119.856 120.400 -0.327 0.000 2.025 159 K HA -0.014 4.310 4.320 0.006 0.000 0.207 159 K C 1.863 178.366 176.600 -0.163 0.000 1.049 159 K CA 1.232 57.331 56.287 -0.313 0.000 0.933 159 K CB -0.283 31.956 32.500 -0.435 0.000 0.714 159 K HN 0.465 nan 8.250 nan 0.000 0.438 160 L N 0.902 122.050 121.223 -0.125 0.000 2.141 160 L HA -0.156 4.188 4.340 0.006 0.000 0.209 160 L C 2.259 179.102 176.870 -0.045 0.000 1.094 160 L CA 0.853 55.654 54.840 -0.065 0.000 0.763 160 L CB -0.190 41.843 42.059 -0.043 0.000 0.908 160 L HN 0.219 nan 8.230 nan 0.000 0.437 161 L N -0.669 120.527 121.223 -0.046 0.000 2.341 161 L HA 0.082 4.426 4.340 0.006 0.000 0.214 161 L C 1.341 178.198 176.870 -0.021 0.000 1.115 161 L CA 0.636 55.464 54.840 -0.020 0.000 0.820 161 L CB -0.383 41.673 42.059 -0.005 0.000 0.944 161 L HN 0.466 nan 8.230 nan 0.000 0.452 162 G N 0.776 109.547 108.800 -0.049 0.000 2.212 162 G HA2 -0.244 3.719 3.960 0.006 0.000 0.255 162 G HA3 -0.244 3.719 3.960 0.006 0.000 0.255 162 G C 0.131 175.016 174.900 -0.024 0.000 1.062 162 G CA -0.235 44.837 45.100 -0.046 0.000 0.815 162 G HN 0.169 nan 8.290 nan 0.000 0.497 163 L N -0.704 120.503 121.223 -0.027 0.000 2.472 163 L HA 0.369 4.713 4.340 0.006 0.000 0.260 163 L C 1.436 178.320 176.870 0.023 0.000 1.209 163 L CA -0.924 53.927 54.840 0.019 0.000 0.817 163 L CB 0.339 42.407 42.059 0.016 0.000 1.106 163 L HN 0.369 nan 8.230 nan 0.000 0.479 164 H N 0.167 119.228 119.070 -0.016 0.000 2.948 164 H HA 0.008 4.567 4.556 0.005 0.000 0.351 164 H C 0.829 176.137 175.328 -0.033 0.000 1.079 164 H CA 0.713 56.750 56.048 -0.017 0.000 1.407 164 H CB 1.245 31.005 29.762 -0.002 0.000 1.373 164 H HN 0.671 nan 8.280 nan 0.000 0.605 165 A N 3.664 126.324 122.820 -0.267 0.000 2.019 165 A HA -0.189 4.134 4.320 0.006 0.000 0.219 165 A C 1.507 179.098 177.584 0.010 0.000 1.164 165 A CA 1.549 53.509 52.037 -0.128 0.000 0.644 165 A CB -0.100 18.794 19.000 -0.177 0.000 0.805 165 A HN 0.804 nan 8.150 nan 0.000 0.449 166 N N -0.305 118.498 118.700 0.173 0.000 2.276 166 N HA 0.110 4.853 4.740 0.006 0.000 0.212 166 N C -0.107 175.443 175.510 0.067 0.000 1.127 166 N CA -0.003 53.136 53.050 0.148 0.000 0.834 166 N CB 0.388 38.994 38.487 0.198 0.000 1.014 166 N HN 0.229 nan 8.380 nan 0.000 0.491 167 V N 1.934 121.883 119.914 0.058 0.000 2.529 167 V HA 0.037 4.161 4.120 0.006 0.000 0.292 167 V C -0.138 175.923 176.094 -0.055 0.000 1.028 167 V CA -0.452 61.846 62.300 -0.002 0.000 1.074 167 V CB 0.202 32.043 31.823 0.030 0.000 0.958 167 V HN 0.220 nan 8.190 nan 0.000 0.481 168 N N 7.028 125.644 118.700 -0.141 0.000 2.405 168 N HA 0.213 4.957 4.740 0.006 0.000 0.260 168 N C -0.535 174.948 175.510 -0.046 0.000 1.152 168 N CA 0.105 53.065 53.050 -0.151 0.000 0.948 168 N CB 0.747 39.089 38.487 -0.243 0.000 1.111 168 N HN 0.646 nan 8.380 nan 0.000 0.485 169 K N 2.218 122.504 120.400 -0.190 0.000 2.138 169 K HA 0.398 4.721 4.320 0.006 0.000 0.263 169 K C -0.955 175.376 176.600 -0.448 0.000 0.965 169 K CA -0.517 55.693 56.287 -0.129 0.000 0.868 169 K CB 1.229 33.702 32.500 -0.045 0.000 1.083 169 K HN 0.363 nan 8.250 nan 0.000 0.443 170 Y N 0.369 120.721 120.300 0.088 0.000 2.346 170 Y HA 0.254 4.807 4.550 0.005 0.000 0.332 170 Y C -0.540 175.375 175.900 0.026 0.000 0.985 170 Y CA -0.973 57.195 58.100 0.115 0.000 1.112 170 Y CB 1.654 40.258 38.460 0.240 0.000 1.170 170 Y HN 0.530 nan 8.280 nan 0.000 0.447 171 C N 6.446 125.763 119.300 0.029 0.000 2.264 171 C HA 0.593 5.057 4.460 0.006 0.000 0.322 171 C C 0.031 174.922 174.990 -0.164 0.000 1.210 171 C CA -0.778 58.148 59.018 -0.153 0.000 1.539 171 C CB -1.447 26.048 27.740 -0.409 0.000 2.167 171 C HN 0.788 nan 8.230 nan 0.000 0.463 172 I N 7.408 127.886 120.570 -0.153 0.000 2.276 172 I HA 0.219 4.393 4.170 0.006 0.000 0.290 172 I C -0.673 175.438 176.117 -0.011 0.000 1.109 172 I CA -0.100 61.123 61.300 -0.129 0.000 1.229 172 I CB -0.188 37.627 38.000 -0.308 0.000 1.452 172 I HN 0.527 nan 8.210 nan 0.000 0.497 173 Y N 5.598 125.908 120.300 0.017 0.000 2.323 173 Y HA 0.332 4.888 4.550 0.009 0.000 0.331 173 Y C 0.856 176.745 175.900 -0.017 0.000 1.092 173 Y CA -1.703 56.404 58.100 0.012 0.000 1.150 173 Y CB 1.321 39.800 38.460 0.033 0.000 1.200 173 Y HN 0.470 nan 8.280 nan 0.000 0.472 174 M N 2.430 122.113 119.600 0.138 0.000 2.212 174 M HA -0.288 4.195 4.480 0.006 0.000 0.193 174 M C 0.042 176.316 176.300 -0.044 0.000 0.493 174 M CA 0.528 55.838 55.300 0.016 0.000 0.427 174 M CB -0.446 32.166 32.600 0.019 0.000 1.120 174 M HN 0.631 nan 8.290 nan 0.000 0.929 175 Q N -0.532 119.164 119.800 -0.173 0.000 2.198 175 Q HA 0.361 4.704 4.340 0.006 0.000 0.209 175 Q C 1.213 176.700 176.000 -0.854 0.000 0.848 175 Q CA 0.906 56.433 55.803 -0.460 0.000 0.974 175 Q CB 0.877 29.370 28.738 -0.409 0.000 1.115 175 Q HN 0.828 nan 8.270 nan 0.000 0.494 179 A N 1.895 124.453 122.820 -0.437 0.000 2.076 179 A HA 0.063 4.387 4.320 0.006 0.000 0.220 179 A C 2.239 179.687 177.584 -0.226 0.000 1.160 179 A CA 1.999 53.836 52.037 -0.335 0.000 0.653 179 A CB -1.294 17.471 19.000 -0.392 0.000 0.801 179 A HN 0.774 nan 8.150 nan 0.000 0.455 180 G N -0.939 107.731 108.800 -0.218 0.000 2.471 180 G HA2 0.115 4.078 3.960 0.006 0.000 0.219 180 G HA3 0.115 4.078 3.960 0.006 0.000 0.219 180 G C 1.326 176.144 174.900 -0.136 0.000 1.125 180 G CA 1.133 46.130 45.100 -0.171 0.000 0.775 180 G HN 0.653 nan 8.290 nan 0.000 0.548 181 G N 0.102 108.837 108.800 -0.109 0.000 2.459 181 G HA2 -0.017 3.946 3.960 0.006 0.000 0.213 181 G HA3 -0.017 3.946 3.960 0.006 0.000 0.213 181 G C 1.770 176.653 174.900 -0.028 0.000 1.155 181 G CA 1.368 46.425 45.100 -0.071 0.000 0.811 181 G HN 0.320 nan 8.290 nan 0.000 0.534 182 T N 1.734 116.290 114.554 0.002 0.000 2.759 182 T HA -0.177 4.176 4.350 0.006 0.000 0.269 182 T C 2.695 177.370 174.700 -0.043 0.000 1.042 182 T CA 1.830 63.957 62.100 0.046 0.000 1.140 182 T CB -0.478 68.418 68.868 0.047 0.000 0.864 182 T HN 0.313 nan 8.240 nan 0.000 0.455 183 V N -0.276 119.534 119.914 -0.173 0.000 2.490 183 V HA -0.106 4.017 4.120 0.006 0.000 0.250 183 V C 2.259 178.293 176.094 -0.100 0.000 1.061 183 V CA 1.227 63.396 62.300 -0.219 0.000 1.064 183 V CB -0.922 30.756 31.823 -0.241 0.000 0.670 183 V HN 0.283 nan 8.190 nan 0.000 0.461 184 M N 0.424 119.979 119.600 -0.075 0.000 2.254 184 M HA 0.009 4.493 4.480 0.006 0.000 0.265 184 M C 2.385 178.674 176.300 -0.018 0.000 1.066 184 M CA 1.933 57.196 55.300 -0.061 0.000 1.123 184 M CB -1.261 31.296 32.600 -0.071 0.000 1.388 184 M HN 0.463 nan 8.290 nan 0.000 0.425 185 R N -0.470 120.050 120.500 0.034 0.000 2.075 185 R HA -0.167 4.177 4.340 0.006 0.000 0.232 185 R C 2.101 178.449 176.300 0.080 0.000 1.126 185 R CA 1.513 57.650 56.100 0.062 0.000 0.963 185 R CB -0.190 30.173 30.300 0.105 0.000 0.858 185 R HN 0.157 nan 8.270 nan 0.000 0.435 186 Y N 0.227 120.457 120.300 -0.117 0.000 2.133 186 Y HA -0.074 4.480 4.550 0.006 0.000 0.287 186 Y C 2.419 178.167 175.900 -0.253 0.000 1.134 186 Y CA 1.360 59.349 58.100 -0.185 0.000 1.133 186 Y CB -0.741 37.597 38.460 -0.203 0.000 0.987 186 Y HN 0.225 nan 8.280 nan 0.000 0.502 187 A N -0.020 122.779 122.820 -0.035 0.000 1.978 187 A HA -0.262 4.061 4.320 0.006 0.000 0.220 187 A C 2.292 179.791 177.584 -0.142 0.000 1.170 187 A CA 1.977 53.932 52.037 -0.136 0.000 0.636 187 A CB -0.719 18.208 19.000 -0.123 0.000 0.810 187 A HN 0.464 nan 8.150 nan 0.000 0.448 188 K N -0.428 119.914 120.400 -0.095 0.000 1.985 188 K HA -0.218 4.106 4.320 0.006 0.000 0.210 188 K C 1.325 177.862 176.600 -0.106 0.000 1.047 188 K CA 1.869 58.105 56.287 -0.084 0.000 0.932 188 K CB -0.270 32.199 32.500 -0.053 0.000 0.716 188 K HN 0.360 nan 8.250 nan 0.000 0.439 189 D N 0.539 120.868 120.400 -0.119 0.000 2.178 189 D HA -0.114 4.529 4.640 0.006 0.000 0.202 189 D C 1.958 178.160 176.300 -0.163 0.000 0.974 189 D CA 0.727 54.652 54.000 -0.125 0.000 0.841 189 D CB -0.043 40.680 40.800 -0.128 0.000 0.953 189 D HN 0.130 nan 8.370 nan 0.000 0.478 190 L N 0.969 122.043 121.223 -0.249 0.000 2.027 190 L HA -0.040 4.303 4.340 0.006 0.000 0.206 190 L C 2.436 179.066 176.870 -0.399 0.000 1.074 190 L CA 1.250 55.860 54.840 -0.384 0.000 0.745 190 L CB -1.169 40.544 42.059 -0.577 0.000 0.898 190 L HN -0.055 nan 8.230 nan 0.000 0.433 191 A N -0.891 121.750 122.820 -0.297 0.000 1.897 191 A HA -0.160 4.164 4.320 0.006 0.000 0.215 191 A C 2.224 179.734 177.584 -0.124 0.000 1.181 191 A CA 1.339 53.251 52.037 -0.209 0.000 0.620 191 A CB -0.433 18.472 19.000 -0.158 0.000 0.821 191 A HN 0.468 nan 8.150 nan 0.000 0.443 192 E N -0.660 119.478 120.200 -0.103 0.000 2.208 192 E HA -0.135 4.218 4.350 0.006 0.000 0.193 192 E C 1.352 177.923 176.600 -0.048 0.000 0.988 192 E CA 0.980 57.343 56.400 -0.062 0.000 0.828 192 E CB -0.102 29.568 29.700 -0.051 0.000 0.763 192 E HN 0.591 nan 8.360 nan 0.000 0.478 193 N N 0.452 119.116 118.700 -0.060 0.000 2.336 193 N HA -0.001 4.742 4.740 0.006 0.000 0.189 193 N C -0.862 174.641 175.510 -0.011 0.000 1.113 193 N CA 0.157 53.188 53.050 -0.031 0.000 0.858 193 N CB 0.473 38.943 38.487 -0.029 0.000 0.970 193 N HN -0.030 nan 8.380 nan 0.000 0.471 194 N N 0.729 119.416 118.700 -0.021 0.000 2.504 194 N HA 0.108 4.851 4.740 0.006 0.000 0.280 194 N C -1.198 174.324 175.510 0.020 0.000 1.052 194 N CA -0.452 52.611 53.050 0.023 0.000 0.887 194 N CB 1.915 40.450 38.487 0.081 0.000 1.323 194 N HN 0.129 nan 8.380 nan 0.000 0.509 195 R N 0.619 121.135 120.500 0.026 0.000 2.522 195 R HA 0.164 4.508 4.340 0.006 0.000 0.284 195 R C 1.138 177.462 176.300 0.039 0.000 1.032 195 R CA 1.504 57.619 56.100 0.025 0.000 1.049 195 R CB 0.045 30.358 30.300 0.021 0.000 0.956 195 R HN 0.854 nan 8.270 nan 0.000 0.422 196 G N 2.165 110.988 108.800 0.040 0.000 2.205 196 G HA2 -0.348 3.615 3.960 0.006 0.000 0.261 196 G HA3 -0.348 3.615 3.960 0.006 0.000 0.261 196 G C 0.152 175.100 174.900 0.080 0.000 0.980 196 G CA 0.135 45.269 45.100 0.057 0.000 0.632 196 G HN 0.935 nan 8.290 nan 0.000 0.533 197 A N 0.533 123.395 122.820 0.071 0.000 2.520 197 A HA 0.590 4.914 4.320 0.006 0.000 0.245 197 A C 0.660 178.268 177.584 0.040 0.000 1.072 197 A CA 0.461 52.551 52.037 0.089 0.000 0.761 197 A CB 0.222 19.230 19.000 0.013 0.000 1.004 197 A HN 0.357 nan 8.150 nan 0.000 0.499 198 R N 2.495 123.037 120.500 0.069 0.000 2.422 198 R HA 0.378 4.721 4.340 0.006 0.000 0.307 198 R C -1.357 174.890 176.300 -0.089 0.000 1.004 198 R CA -0.528 55.544 56.100 -0.048 0.000 0.882 198 R CB 1.328 31.629 30.300 0.001 0.000 1.164 198 R HN 0.462 nan 8.270 nan 0.000 0.489 199 V N 4.678 124.499 119.914 -0.155 0.000 2.406 199 V HA 0.253 4.376 4.120 0.006 0.000 0.272 199 V C 0.146 176.127 176.094 -0.188 0.000 1.043 199 V CA -0.845 61.382 62.300 -0.122 0.000 0.915 199 V CB 1.361 33.083 31.823 -0.168 0.000 0.988 199 V HN 0.439 nan 8.190 nan 0.000 0.466 200 L N 7.293 128.438 121.223 -0.129 0.000 2.255 200 L HA 0.546 4.889 4.340 0.006 0.000 0.289 200 L C -0.257 176.552 176.870 -0.102 0.000 1.046 200 L CA 0.290 55.037 54.840 -0.156 0.000 0.816 200 L CB 1.336 43.323 42.059 -0.120 0.000 1.197 200 L HN 0.434 nan 8.230 nan 0.000 0.427 201 V N 6.198 126.024 119.914 -0.146 0.000 2.407 201 V HA 0.523 4.647 4.120 0.006 0.000 0.278 201 V C -0.371 175.608 176.094 -0.192 0.000 1.037 201 V CA -0.454 61.752 62.300 -0.158 0.000 0.900 201 V CB 1.747 33.466 31.823 -0.174 0.000 0.983 201 V HN 0.540 nan 8.190 nan 0.000 0.459 202 V N 4.463 124.224 119.914 -0.256 0.000 2.482 202 V HA 0.361 4.484 4.120 0.006 0.000 0.295 202 V C -0.481 175.239 176.094 -0.623 0.000 1.026 202 V CA -0.493 61.577 62.300 -0.383 0.000 0.856 202 V CB 1.754 33.377 31.823 -0.334 0.000 1.001 202 V HN 0.929 nan 8.190 nan 0.000 0.424 203 C N 4.829 123.852 119.300 -0.461 0.000 2.281 203 C HA 0.905 5.368 4.460 0.006 0.000 0.323 203 C C 0.546 175.325 174.990 -0.351 0.000 1.270 203 C CA -0.497 58.269 59.018 -0.420 0.000 1.559 203 C CB 0.192 27.774 27.740 -0.263 0.000 2.239 203 C HN 1.000 nan 8.230 nan 0.000 0.488 204 A N 3.906 126.502 122.820 -0.373 0.000 2.422 204 A HA 0.876 5.199 4.320 0.006 0.000 0.302 204 A C -1.039 176.509 177.584 -0.061 0.000 1.041 204 A CA -0.392 51.548 52.037 -0.161 0.000 0.708 204 A CB 1.102 20.060 19.000 -0.070 0.000 1.257 204 A HN 0.748 nan 8.150 nan 0.000 0.414 205 E N 1.927 122.107 120.200 -0.034 0.000 2.292 205 E HA 0.458 4.812 4.350 0.006 0.000 0.272 205 E C -1.607 174.998 176.600 0.007 0.000 0.881 205 E CA -0.446 55.938 56.400 -0.026 0.000 0.754 205 E CB 2.270 31.919 29.700 -0.085 0.000 1.201 205 E HN 0.551 nan 8.360 nan 0.000 0.425 206 L N 2.390 123.634 121.223 0.035 0.000 2.417 206 L HA 0.185 4.528 4.340 0.006 0.000 0.259 206 L C 1.287 178.213 176.870 0.093 0.000 1.023 206 L CA -0.381 54.508 54.840 0.082 0.000 0.901 206 L CB 1.199 43.314 42.059 0.093 0.000 1.227 206 L HN 0.647 nan 8.230 nan 0.000 0.454 207 T N -1.716 112.917 114.554 0.132 0.000 3.139 207 T HA -0.139 4.215 4.350 0.006 0.000 0.267 207 T C 1.489 176.287 174.700 0.163 0.000 1.164 207 T CA 0.617 62.797 62.100 0.134 0.000 1.075 207 T CB -0.158 68.838 68.868 0.214 0.000 0.904 207 T HN 0.556 nan 8.240 nan 0.000 0.540 208 I N -0.231 120.457 120.570 0.196 0.000 2.700 208 I HA -0.063 4.111 4.170 0.006 0.000 0.261 208 I C 2.137 178.248 176.117 -0.010 0.000 1.219 208 I CA 0.920 62.266 61.300 0.078 0.000 1.463 208 I CB -0.169 37.866 38.000 0.059 0.000 1.092 208 I HN 0.272 nan 8.210 nan 0.000 0.452 209 M N 0.168 119.773 119.600 0.008 0.000 2.296 209 M HA -0.140 4.343 4.480 0.006 0.000 0.265 209 M C 1.515 177.807 176.300 -0.012 0.000 1.064 209 M CA 1.964 57.253 55.300 -0.018 0.000 1.109 209 M CB -0.174 32.414 32.600 -0.021 0.000 1.396 209 M HN 0.189 nan 8.290 nan 0.000 0.430 210 M N -1.134 118.470 119.600 0.007 0.000 2.414 210 M HA 0.275 4.758 4.480 0.006 0.000 0.251 210 M C -0.131 176.191 176.300 0.037 0.000 1.116 210 M CA -0.008 55.312 55.300 0.033 0.000 1.056 210 M CB -0.153 32.476 32.600 0.049 0.000 1.388 210 M HN 0.138 nan 8.290 nan 0.000 0.487 211 L N 3.087 124.318 121.223 0.012 0.000 2.455 211 L HA 0.272 4.615 4.340 0.006 0.000 0.272 211 L C 0.373 177.241 176.870 -0.003 0.000 1.174 211 L CA 0.805 55.644 54.840 -0.001 0.000 0.869 211 L CB -0.032 41.974 42.059 -0.089 0.000 1.130 211 L HN 0.449 nan 8.230 nan 0.000 0.474 212 R N 4.007 124.546 120.500 0.064 0.000 2.741 212 R HA 0.798 5.141 4.340 0.006 0.000 0.274 212 R C -1.350 175.006 176.300 0.094 0.000 1.029 212 R CA -0.629 55.498 56.100 0.046 0.000 0.880 212 R CB 0.457 30.755 30.300 -0.003 0.000 1.264 212 R HN 0.629 nan 8.270 nan 0.000 0.465 213 A N 1.772 124.603 122.820 0.019 0.000 2.445 213 A HA 0.433 4.757 4.320 0.006 0.000 0.242 213 A C -2.009 175.524 177.584 -0.084 0.000 1.075 213 A CA -1.222 50.722 52.037 -0.155 0.000 0.777 213 A CB -0.274 18.653 19.000 -0.122 0.000 1.013 213 A HN 0.576 nan 8.150 nan 0.000 0.493 214 P HA 0.150 nan 4.420 nan 0.000 0.274 214 P C -0.937 176.212 177.300 -0.252 0.000 1.231 214 P CA -0.390 62.545 63.100 -0.276 0.000 0.790 214 P CB 0.834 32.203 31.700 -0.550 0.000 0.951 215 N N 1.053 119.636 118.700 -0.195 0.000 2.225 215 N HA 0.095 4.839 4.740 0.006 0.000 0.298 215 N C 0.668 176.120 175.510 -0.096 0.000 1.076 215 N CA -0.449 52.441 53.050 -0.267 0.000 0.792 215 N CB 1.805 39.943 38.487 -0.581 0.000 1.498 215 N HN 0.263 nan 8.380 nan 0.000 0.474 216 E N 0.379 120.535 120.200 -0.074 0.000 2.106 216 E HA -0.110 4.243 4.350 0.006 0.000 0.192 216 E C 0.736 177.352 176.600 0.026 0.000 0.984 216 E CA 1.117 57.515 56.400 -0.003 0.000 0.806 216 E CB 0.197 29.893 29.700 -0.007 0.000 0.750 216 E HN 0.532 nan 8.360 nan 0.000 0.458 217 T N -1.233 113.327 114.554 0.010 0.000 3.129 217 T HA -0.070 4.283 4.350 0.006 0.000 0.251 217 T C 0.338 175.123 174.700 0.141 0.000 1.117 217 T CA 0.361 62.492 62.100 0.052 0.000 1.034 217 T CB 0.010 68.891 68.868 0.022 0.000 0.968 217 T HN 0.193 nan 8.240 nan 0.000 0.526 218 H N 0.391 119.460 119.070 -0.001 0.000 2.716 218 H HA 0.261 4.817 4.556 0.001 0.000 0.230 218 H C 0.852 176.221 175.328 0.069 0.000 1.401 218 H CA -0.405 55.675 56.048 0.053 0.000 1.168 218 H CB 0.339 30.141 29.762 0.067 0.000 1.935 218 H HN 0.174 nan 8.280 nan 0.000 0.538 219 L N 1.459 122.756 121.223 0.124 0.000 2.131 219 L HA -0.152 4.192 4.340 0.006 0.000 0.210 219 L C 2.119 179.050 176.870 0.102 0.000 1.092 219 L CA 2.036 56.942 54.840 0.109 0.000 0.759 219 L CB -0.232 41.904 42.059 0.128 0.000 0.903 219 L HN 0.597 nan 8.230 nan 0.000 0.435 220 D N -1.605 118.847 120.400 0.087 0.000 2.263 220 D HA -0.253 4.390 4.640 0.006 0.000 0.208 220 D C 1.655 178.020 176.300 0.108 0.000 0.971 220 D CA 1.258 55.316 54.000 0.096 0.000 0.867 220 D CB -0.491 40.365 40.800 0.093 0.000 0.929 220 D HN 0.504 nan 8.370 nan 0.000 0.492 221 N N 0.933 119.559 118.700 -0.123 0.000 2.207 221 N HA -0.048 4.696 4.740 0.006 0.000 0.182 221 N C 1.932 177.483 175.510 0.069 0.000 1.020 221 N CA 1.721 54.726 53.050 -0.075 0.000 0.858 221 N CB -0.106 38.044 38.487 -0.563 0.000 0.991 221 N HN 0.174 nan 8.380 nan 0.000 0.427 222 A N 0.346 123.214 122.820 0.080 0.000 1.969 222 A HA -0.025 4.299 4.320 0.006 0.000 0.218 222 A C 2.148 179.922 177.584 0.318 0.000 1.169 222 A CA 0.840 52.983 52.037 0.177 0.000 0.635 222 A CB -0.674 18.450 19.000 0.208 0.000 0.810 222 A HN 0.390 nan 8.150 nan 0.000 0.445 223 I N -0.413 120.295 120.570 0.230 0.000 2.315 223 I HA -0.183 3.990 4.170 0.006 0.000 0.248 223 I C 2.610 178.673 176.117 -0.090 0.000 1.117 223 I CA 1.097 62.469 61.300 0.119 0.000 1.404 223 I CB -0.396 37.675 38.000 0.118 0.000 1.071 223 I HN 0.401 nan 8.210 nan 0.000 0.419 224 G N 0.852 109.565 108.800 -0.144 0.000 2.403 224 G HA2 -0.134 3.830 3.960 0.006 0.000 0.216 224 G HA3 -0.134 3.830 3.960 0.006 0.000 0.216 224 G C 1.650 176.045 174.900 -0.841 0.000 1.154 224 G CA 0.322 44.921 45.100 -0.835 0.000 0.784 224 G HN 0.322 nan 8.290 nan 0.000 0.538 225 I N 1.922 122.304 120.570 -0.312 0.000 2.676 225 I HA -0.124 4.049 4.170 0.006 0.000 0.259 225 I C 2.844 178.859 176.117 -0.170 0.000 1.194 225 I CA 1.220 62.408 61.300 -0.186 0.000 1.473 225 I CB 0.049 37.930 38.000 -0.198 0.000 1.096 225 I HN 0.309 nan 8.210 nan 0.000 0.443 226 S N 0.267 115.895 115.700 -0.119 0.000 2.527 226 S HA 0.082 4.555 4.470 0.006 0.000 0.222 226 S C 1.686 176.072 174.600 -0.357 0.000 0.985 226 S CA 0.355 58.443 58.200 -0.187 0.000 0.921 226 S CB -0.149 62.921 63.200 -0.216 0.000 0.772 226 S HN 0.422 nan 8.310 nan 0.000 0.529 227 L N -0.874 120.089 121.223 -0.434 0.000 2.349 227 L HA 0.433 4.776 4.340 0.006 0.000 0.200 227 L C 0.284 176.981 176.870 -0.287 0.000 1.064 227 L CA -0.054 54.525 54.840 -0.435 0.000 0.821 227 L CB -0.230 41.477 42.059 -0.586 0.000 1.027 227 L HN 0.219 nan 8.230 nan 0.000 0.476 228 F N 1.005 120.858 119.950 -0.162 0.000 2.543 228 F HA 0.337 4.865 4.527 0.002 0.000 0.375 228 F C 0.975 176.734 175.800 -0.069 0.000 1.075 228 F CA -0.541 57.388 58.000 -0.118 0.000 1.225 228 F CB 0.389 39.316 39.000 -0.123 0.000 1.099 228 F HN -0.075 nan 8.300 nan 0.000 0.561 229 G N 2.327 111.137 108.800 0.017 0.000 2.605 229 G HA2 0.439 4.402 3.960 0.006 0.000 0.296 229 G HA3 0.439 4.402 3.960 0.006 0.000 0.296 229 G C -1.748 172.988 174.900 -0.273 0.000 1.304 229 G CA -0.800 44.078 45.100 -0.371 0.000 0.941 229 G HN 0.398 nan 8.290 nan 0.000 0.475 230 D N -0.667 119.482 120.400 -0.420 0.000 2.253 230 D HA 0.675 5.318 4.640 0.006 0.000 0.249 230 D C 0.574 176.796 176.300 -0.129 0.000 1.049 230 D CA 0.538 54.434 54.000 -0.174 0.000 0.929 230 D CB 1.762 42.500 40.800 -0.103 0.000 1.176 230 D HN 0.814 nan 8.370 nan 0.000 0.437 231 G N -1.188 107.575 108.800 -0.062 0.000 2.338 231 G HA2 0.599 4.562 3.960 0.006 0.000 0.295 231 G HA3 0.599 4.562 3.960 0.006 0.000 0.295 231 G C -1.994 172.924 174.900 0.030 0.000 1.461 231 G CA -0.310 44.788 45.100 -0.004 0.000 0.817 231 G HN 0.584 nan 8.290 nan 0.000 0.556 232 A N -0.943 121.937 122.820 0.099 0.000 2.486 232 A HA 1.066 5.389 4.320 0.006 0.000 0.300 232 A C -0.246 177.312 177.584 -0.044 0.000 1.048 232 A CA 0.154 52.189 52.037 -0.003 0.000 0.696 232 A CB 1.689 20.655 19.000 -0.056 0.000 1.278 232 A HN 2.494 nan 8.150 nan 0.000 0.405 233 A N 0.709 123.456 122.820 -0.122 0.000 2.374 233 A HA 0.902 5.225 4.320 0.006 0.000 0.305 233 A C -0.328 177.128 177.584 -0.214 0.000 1.053 233 A CA 0.097 52.006 52.037 -0.214 0.000 0.726 233 A CB 1.331 20.241 19.000 -0.150 0.000 1.229 233 A HN 2.446 nan 8.150 nan 0.000 0.431 234 A N 1.840 124.529 122.820 -0.218 0.000 2.371 234 A HA 0.817 5.141 4.320 0.006 0.000 0.311 234 A C -1.353 176.119 177.584 -0.186 0.000 1.068 234 A CA -0.368 51.553 52.037 -0.193 0.000 0.744 234 A CB 0.858 19.761 19.000 -0.162 0.000 1.239 234 A HN 0.871 nan 8.150 nan 0.000 0.435 235 L N 1.741 122.853 121.223 -0.186 0.000 2.388 235 L HA 0.618 4.961 4.340 0.006 0.000 0.264 235 L C -0.614 176.121 176.870 -0.225 0.000 0.998 235 L CA -0.094 54.634 54.840 -0.186 0.000 0.817 235 L CB 2.003 43.962 42.059 -0.168 0.000 1.338 235 L HN 0.634 nan 8.230 nan 0.000 0.414 236 I N 3.238 123.646 120.570 -0.270 0.000 2.355 236 I HA 0.474 4.647 4.170 0.006 0.000 0.288 236 I C -0.776 175.151 176.117 -0.317 0.000 0.999 236 I CA -0.151 60.901 61.300 -0.413 0.000 1.163 236 I CB 1.203 38.754 38.000 -0.748 0.000 1.316 236 I HN 0.415 nan 8.210 nan 0.000 0.454 237 I N 5.360 125.766 120.570 -0.273 0.000 2.509 237 I HA 0.773 4.946 4.170 0.006 0.000 0.293 237 I C 0.184 176.200 176.117 -0.169 0.000 1.020 237 I CA -0.334 60.856 61.300 -0.183 0.000 1.088 237 I CB 2.138 40.049 38.000 -0.148 0.000 1.267 237 I HN 0.638 nan 8.210 nan 0.000 0.430 238 G N 2.877 111.611 108.800 -0.109 0.000 2.703 238 G HA2 0.506 4.470 3.960 0.006 0.000 0.294 238 G HA3 0.506 4.470 3.960 0.006 0.000 0.294 238 G C -1.573 173.306 174.900 -0.036 0.000 1.451 238 G CA -0.408 44.651 45.100 -0.069 0.000 0.869 238 G HN 0.449 nan 8.290 nan 0.000 0.516 239 S N 0.321 116.004 115.700 -0.028 0.000 2.672 239 S HA 0.531 5.004 4.470 0.006 0.000 0.276 239 S C -0.481 174.123 174.600 0.005 0.000 1.207 239 S CA -0.328 57.863 58.200 -0.015 0.000 1.002 239 S CB 0.901 64.088 63.200 -0.022 0.000 0.998 239 S HN 0.718 nan 8.310 nan 0.000 0.542 240 D N 0.615 121.019 120.400 0.007 0.000 3.082 240 D HA -0.097 4.546 4.640 0.006 0.000 0.234 240 D C -2.704 173.610 176.300 0.024 0.000 1.159 240 D CA 0.120 54.128 54.000 0.013 0.000 0.875 240 D CB -1.445 39.363 40.800 0.013 0.000 0.946 240 D HN 0.218 nan 8.370 nan 0.000 0.411 241 P HA 0.085 nan 4.420 nan 0.000 0.268 241 P C 0.612 177.929 177.300 0.028 0.000 1.204 241 P CA -0.186 62.935 63.100 0.035 0.000 0.768 241 P CB 0.541 32.253 31.700 0.021 0.000 0.842 242 I N 4.222 124.812 120.570 0.034 0.000 2.363 242 I HA 0.089 4.262 4.170 0.006 0.000 0.292 242 I C 0.675 176.793 176.117 0.001 0.000 1.075 242 I CA -0.473 60.834 61.300 0.011 0.000 1.333 242 I CB 0.027 38.025 38.000 -0.002 0.000 1.415 242 I HN 0.129 nan 8.210 nan 0.000 0.502 243 I N 6.138 126.707 120.570 -0.002 0.000 2.618 243 I HA 0.085 4.258 4.170 0.006 0.000 0.284 243 I C 1.445 177.554 176.117 -0.013 0.000 1.146 243 I CA 0.649 61.946 61.300 -0.005 0.000 1.425 243 I CB -0.230 37.767 38.000 -0.004 0.000 1.383 243 I HN 0.988 nan 8.210 nan 0.000 0.562 244 G N 4.485 113.277 108.800 -0.014 0.000 2.241 244 G HA2 -0.235 3.728 3.960 0.006 0.000 0.244 244 G HA3 -0.235 3.728 3.960 0.006 0.000 0.244 244 G C 0.620 175.501 174.900 -0.033 0.000 0.998 244 G CA 0.334 45.421 45.100 -0.021 0.000 0.621 244 G HN 0.444 nan 8.290 nan 0.000 0.519 245 V N 0.109 119.999 119.914 -0.040 0.000 2.948 245 V HA 0.314 4.437 4.120 0.006 0.000 0.234 245 V C 1.172 177.229 176.094 -0.061 0.000 1.205 245 V CA 1.368 63.626 62.300 -0.071 0.000 1.234 245 V CB 0.249 32.011 31.823 -0.103 0.000 1.020 245 V HN 0.415 nan 8.190 nan 0.000 0.491 246 E N 0.866 121.054 120.200 -0.019 0.000 2.283 246 E HA 0.351 4.704 4.350 0.006 0.000 0.267 246 E C -0.379 176.238 176.600 0.029 0.000 1.045 246 E CA -0.498 55.928 56.400 0.042 0.000 0.884 246 E CB 1.441 31.210 29.700 0.115 0.000 1.106 246 E HN 0.106 nan 8.360 nan 0.000 0.408 247 K N 3.165 123.585 120.400 0.033 0.000 2.423 247 K HA 0.232 4.555 4.320 0.006 0.000 0.234 247 K C -2.420 174.120 176.600 -0.100 0.000 1.051 247 K CA -2.139 54.134 56.287 -0.023 0.000 1.021 247 K CB 0.660 33.143 32.500 -0.028 0.000 1.474 247 K HN 0.247 nan 8.250 nan 0.000 0.474 248 P HA 0.016 nan 4.420 nan 0.000 0.271 248 P C -0.108 177.015 177.300 -0.294 0.000 1.233 248 P CA 0.074 63.095 63.100 -0.131 0.000 0.764 248 P CB 1.091 32.756 31.700 -0.059 0.000 0.825 249 M N 2.399 121.735 119.600 -0.440 0.000 3.058 249 M HA 0.218 4.701 4.480 0.006 0.000 0.242 249 M C 0.023 175.811 176.300 -0.854 0.000 1.512 249 M CA 1.014 55.783 55.300 -0.885 0.000 1.274 249 M CB 0.352 32.283 32.600 -1.115 0.000 1.179 249 M HN 0.092 nan 8.290 nan 0.000 0.573 250 F N 1.060 120.893 119.950 -0.195 0.000 2.518 250 F HA 0.357 4.888 4.527 0.006 0.000 0.323 250 F C -0.368 175.388 175.800 -0.073 0.000 1.129 250 F CA -1.002 56.933 58.000 -0.109 0.000 0.920 250 F CB 1.294 40.254 39.000 -0.067 0.000 1.160 250 F HN -0.072 nan 8.300 nan 0.000 0.440 251 E N 4.019 124.286 120.200 0.112 0.000 2.200 251 E HA 0.390 4.743 4.350 0.006 0.000 0.283 251 E C -0.595 176.053 176.600 0.081 0.000 1.015 251 E CA -0.445 55.998 56.400 0.073 0.000 0.819 251 E CB 1.655 31.396 29.700 0.069 0.000 1.081 251 E HN 0.493 nan 8.360 nan 0.000 0.397 252 I N 4.273 124.872 120.570 0.047 0.000 2.256 252 I HA 0.003 4.176 4.170 0.006 0.000 0.294 252 I C 1.019 177.154 176.117 0.030 0.000 1.127 252 I CA -0.178 61.139 61.300 0.029 0.000 1.247 252 I CB 0.445 38.443 38.000 -0.004 0.000 1.460 252 I HN 0.449 nan 8.210 nan 0.000 0.511 253 V N 4.103 124.055 119.914 0.062 0.000 2.407 253 V HA -0.105 4.018 4.120 0.006 0.000 0.245 253 V C 0.720 176.837 176.094 0.039 0.000 1.041 253 V CA 0.927 63.280 62.300 0.087 0.000 1.040 253 V CB 0.276 32.243 31.823 0.240 0.000 0.671 253 V HN 0.836 nan 8.190 nan 0.000 0.455 254 C N 0.749 120.052 119.300 0.006 0.000 2.701 254 C HA 0.644 5.107 4.460 0.006 0.000 0.336 254 C C -0.247 174.720 174.990 -0.038 0.000 1.123 254 C CA -0.134 58.868 59.018 -0.028 0.000 1.326 254 C CB 0.866 28.569 27.740 -0.062 0.000 1.833 254 C HN 0.573 nan 8.230 nan 0.000 0.473 255 T N 2.412 116.950 114.554 -0.028 0.000 2.906 255 T HA 0.608 4.962 4.350 0.006 0.000 0.302 255 T C -1.227 173.464 174.700 -0.014 0.000 1.002 255 T CA -0.638 61.448 62.100 -0.022 0.000 0.988 255 T CB 0.866 69.725 68.868 -0.015 0.000 0.972 255 T HN 0.768 nan 8.240 nan 0.000 0.447 256 K N 2.514 122.907 120.400 -0.011 0.000 2.427 256 K HA 0.435 4.759 4.320 0.006 0.000 0.252 256 K C -0.911 175.688 176.600 -0.002 0.000 0.931 256 K CA -0.800 55.485 56.287 -0.003 0.000 0.793 256 K CB 3.127 35.627 32.500 0.001 0.000 1.211 256 K HN 0.649 nan 8.250 nan 0.000 0.426 257 Q N 1.771 121.568 119.800 -0.004 0.000 2.271 257 Q HA 0.320 4.663 4.340 0.006 0.000 0.258 257 Q C -1.215 174.767 176.000 -0.030 0.000 0.936 257 Q CA -0.293 55.496 55.803 -0.024 0.000 0.909 257 Q CB 1.569 30.294 28.738 -0.020 0.000 1.253 257 Q HN 0.545 nan 8.270 nan 0.000 0.440 258 T N 2.453 116.982 114.554 -0.041 0.000 2.861 258 T HA 0.421 4.775 4.350 0.006 0.000 0.287 258 T C -0.917 173.756 174.700 -0.046 0.000 1.003 258 T CA -0.501 61.585 62.100 -0.024 0.000 0.977 258 T CB 1.591 70.464 68.868 0.008 0.000 0.996 258 T HN 0.377 nan 8.240 nan 0.000 0.448 259 V N 3.946 123.840 119.914 -0.033 0.000 2.427 259 V HA 0.443 4.567 4.120 0.006 0.000 0.286 259 V C 0.032 176.123 176.094 -0.006 0.000 1.034 259 V CA -0.818 61.463 62.300 -0.032 0.000 0.893 259 V CB 1.312 33.121 31.823 -0.024 0.000 0.982 259 V HN 0.775 nan 8.190 nan 0.000 0.452 260 I N 7.450 128.020 120.570 0.001 0.000 2.337 260 I HA 0.275 4.449 4.170 0.006 0.000 0.291 260 I C -2.186 173.936 176.117 0.009 0.000 1.046 260 I CA -1.744 59.561 61.300 0.009 0.000 1.324 260 I CB 1.376 39.383 38.000 0.012 0.000 1.409 260 I HN 0.409 nan 8.210 nan 0.000 0.494 261 P HA 0.030 nan 4.420 nan 0.000 0.269 261 P C -0.358 176.947 177.300 0.008 0.000 1.209 261 P CA 0.087 63.193 63.100 0.010 0.000 0.776 261 P CB 0.277 31.983 31.700 0.010 0.000 0.876 262 N N -0.387 118.318 118.700 0.010 0.000 2.735 262 N HA -0.143 4.601 4.740 0.006 0.000 0.248 262 N C -0.009 175.501 175.510 -0.001 0.000 1.083 262 N CA 1.601 54.654 53.050 0.006 0.000 0.703 262 N CB -2.140 36.349 38.487 0.004 0.000 1.005 262 N HN 0.626 nan 8.380 nan 0.000 0.550 263 T N -4.494 110.061 114.554 0.002 0.000 3.393 263 T HA 0.214 4.568 4.350 0.006 0.000 0.298 263 T C 0.961 175.655 174.700 -0.010 0.000 1.004 263 T CA -0.211 61.885 62.100 -0.007 0.000 0.956 263 T CB 0.978 69.846 68.868 0.000 0.000 1.182 263 T HN 0.229 nan 8.240 nan 0.000 0.497 264 E N 1.704 121.905 120.200 0.002 0.000 2.110 264 E HA -0.166 4.187 4.350 0.006 0.000 0.193 264 E C 1.015 177.535 176.600 -0.133 0.000 0.988 264 E CA 1.303 57.724 56.400 0.035 0.000 0.804 264 E CB -0.053 29.711 29.700 0.106 0.000 0.745 264 E HN 0.510 nan 8.360 nan 0.000 0.458 265 D N 0.035 120.292 120.400 -0.239 0.000 2.363 265 D HA -0.057 4.587 4.640 0.006 0.000 0.226 265 D C 1.658 177.745 176.300 -0.355 0.000 1.020 265 D CA 0.171 53.875 54.000 -0.493 0.000 0.892 265 D CB 0.658 41.308 40.800 -0.250 0.000 0.900 265 D HN 0.139 nan 8.370 nan 0.000 0.531 266 V N 0.796 120.594 119.914 -0.194 0.000 2.302 266 V HA -0.057 4.066 4.120 0.006 0.000 0.243 266 V C 1.269 177.314 176.094 -0.083 0.000 1.036 266 V CA 1.028 63.269 62.300 -0.098 0.000 1.020 266 V CB 0.227 32.030 31.823 -0.035 0.000 0.657 266 V HN 0.092 nan 8.190 nan 0.000 0.453 267 I N -0.139 120.410 120.570 -0.036 0.000 2.439 267 I HA 0.418 4.591 4.170 0.006 0.000 0.283 267 I C -0.696 175.492 176.117 0.118 0.000 1.023 267 I CA -0.160 61.156 61.300 0.025 0.000 1.100 267 I CB 1.185 39.277 38.000 0.154 0.000 1.238 267 I HN 0.234 nan 8.210 nan 0.000 0.445 268 H N 6.324 125.365 119.070 -0.048 0.000 2.589 268 H HA 0.660 5.219 4.556 0.005 0.000 0.351 268 H C -1.317 173.942 175.328 -0.115 0.000 1.074 268 H CA -0.959 55.031 56.048 -0.097 0.000 1.203 268 H CB 2.457 32.127 29.762 -0.153 0.000 1.558 268 H HN 0.326 nan 8.280 nan 0.000 0.522 269 L N 4.750 125.910 121.223 -0.105 0.000 2.439 269 L HA 0.256 4.599 4.340 0.006 0.000 0.270 269 L C -0.859 175.916 176.870 -0.157 0.000 0.972 269 L CA -0.592 54.230 54.840 -0.030 0.000 0.836 269 L CB 1.413 43.559 42.059 0.145 0.000 1.255 269 L HN 0.644 nan 8.230 nan 0.000 0.404 270 H N 3.430 122.616 119.070 0.194 0.000 2.489 270 H HA 0.447 5.005 4.556 0.003 0.000 0.343 270 H C -0.876 174.502 175.328 0.082 0.000 1.086 270 H CA -0.887 55.222 56.048 0.103 0.000 1.198 270 H CB 2.800 32.624 29.762 0.102 0.000 1.490 270 H HN 0.334 nan 8.280 nan 0.000 0.504 271 L N 4.809 126.124 121.223 0.153 0.000 2.268 271 L HA 0.250 4.593 4.340 0.006 0.000 0.289 271 L C -0.074 176.832 176.870 0.060 0.000 1.064 271 L CA -0.156 54.727 54.840 0.072 0.000 0.824 271 L CB -0.305 41.765 42.059 0.018 0.000 1.202 271 L HN 0.445 nan 8.230 nan 0.000 0.433 272 R N 2.917 123.451 120.500 0.056 0.000 3.006 272 R HA 0.343 4.686 4.340 0.006 0.000 0.235 272 R C 0.687 176.991 176.300 0.005 0.000 1.362 272 R CA -0.736 55.383 56.100 0.033 0.000 1.067 272 R CB 0.300 30.632 30.300 0.052 0.000 1.396 272 R HN 0.491 nan 8.270 nan 0.000 0.504 273 E N 0.501 120.699 120.200 -0.003 0.000 2.333 273 E HA -0.102 4.252 4.350 0.006 0.000 0.198 273 E C 0.653 177.239 176.600 -0.023 0.000 1.007 273 E CA 1.584 57.976 56.400 -0.013 0.000 0.845 273 E CB 0.071 29.764 29.700 -0.012 0.000 0.766 273 E HN 0.635 nan 8.360 nan 0.000 0.507 274 T N -2.578 111.959 114.554 -0.029 0.000 3.145 274 T HA 0.452 4.805 4.350 0.006 0.000 0.255 274 T C 0.855 175.525 174.700 -0.050 0.000 1.039 274 T CA -0.096 61.971 62.100 -0.055 0.000 0.928 274 T CB 0.575 69.386 68.868 -0.096 0.000 1.029 274 T HN 0.246 nan 8.240 nan 0.000 0.554 275 G N 1.834 110.617 108.800 -0.027 0.000 2.545 275 G HA2 -0.114 3.850 3.960 0.006 0.000 0.216 275 G HA3 -0.114 3.850 3.960 0.006 0.000 0.216 275 G C -0.516 174.389 174.900 0.008 0.000 1.314 275 G CA -0.376 44.711 45.100 -0.021 0.000 0.906 275 G HN 0.639 nan 8.290 nan 0.000 0.563 276 M N 1.156 120.764 119.600 0.014 0.000 2.143 276 M HA 0.634 5.117 4.480 0.006 0.000 0.348 276 M C 0.368 176.718 176.300 0.083 0.000 1.375 276 M CA -0.129 55.203 55.300 0.053 0.000 1.124 276 M CB 0.519 33.140 32.600 0.035 0.000 1.669 276 M HN 0.468 nan 8.290 nan 0.000 0.469 277 M N 5.944 125.619 119.600 0.126 0.000 2.084 277 M HA 0.272 4.756 4.480 0.006 0.000 0.351 277 M C -1.026 175.339 176.300 0.108 0.000 1.240 277 M CA -0.208 55.157 55.300 0.109 0.000 1.083 277 M CB -0.021 32.704 32.600 0.209 0.000 1.593 277 M HN 0.624 nan 8.290 nan 0.000 0.463 278 F N 4.780 124.659 119.950 -0.118 0.000 2.408 278 F HA 0.514 5.042 4.527 0.001 0.000 0.344 278 F C -1.528 174.153 175.800 -0.198 0.000 1.112 278 F CA -0.508 57.465 58.000 -0.044 0.000 1.096 278 F CB 0.654 39.703 39.000 0.082 0.000 1.129 278 F HN 0.424 nan 8.300 nan 0.000 0.486 279 Y N 6.543 126.554 120.300 -0.481 0.000 2.391 279 Y HA 0.638 5.190 4.550 0.004 0.000 0.341 279 Y C -1.231 174.289 175.900 -0.632 0.000 0.965 279 Y CA -1.101 56.817 58.100 -0.304 0.000 1.067 279 Y CB 1.956 40.406 38.460 -0.016 0.000 1.199 279 Y HN 0.607 nan 8.280 nan 0.000 0.450 280 L N 2.143 123.194 121.223 -0.287 0.000 2.470 280 L HA 0.674 5.017 4.340 0.006 0.000 0.268 280 L C -0.838 176.016 176.870 -0.026 0.000 0.964 280 L CA -0.205 54.512 54.840 -0.206 0.000 0.839 280 L CB 2.097 44.045 42.059 -0.185 0.000 1.276 280 L HN 0.556 nan 8.230 nan 0.000 0.403 281 S N 2.628 118.318 115.700 -0.018 0.000 2.632 281 S HA 0.337 4.810 4.470 0.006 0.000 0.271 281 S C 0.862 175.473 174.600 0.019 0.000 1.260 281 S CA -0.649 57.555 58.200 0.005 0.000 1.010 281 S CB 1.558 64.748 63.200 -0.016 0.000 0.965 281 S HN 0.651 nan 8.310 nan 0.000 0.534 282 K N 1.465 121.879 120.400 0.024 0.000 2.211 282 K HA 0.030 4.353 4.320 0.006 0.000 0.203 282 K C 1.679 178.287 176.600 0.014 0.000 1.050 282 K CA 0.921 57.223 56.287 0.025 0.000 0.945 282 K CB -0.316 32.200 32.500 0.027 0.000 0.732 282 K HN 0.673 nan 8.250 nan 0.000 0.451 283 G N 0.433 109.237 108.800 0.006 0.000 3.124 283 G HA2 -0.105 3.858 3.960 0.006 0.000 0.212 283 G HA3 -0.105 3.858 3.960 0.006 0.000 0.212 283 G C 1.190 176.085 174.900 -0.008 0.000 1.181 283 G CA 0.362 45.460 45.100 -0.003 0.000 0.803 283 G HN 0.349 nan 8.290 nan 0.000 0.529 284 S N 1.339 117.039 115.700 0.000 0.000 2.368 284 S HA -0.032 4.441 4.470 0.006 0.000 0.225 284 S C 0.045 174.623 174.600 -0.038 0.000 1.030 284 S CA 0.955 59.154 58.200 -0.002 0.000 0.999 284 S CB -0.899 62.324 63.200 0.038 0.000 0.844 284 S HN 0.267 nan 8.310 nan 0.000 0.459 285 P HA 0.090 nan 4.420 nan 0.000 0.217 285 P C 1.351 178.601 177.300 -0.085 0.000 1.151 285 P CA 0.989 64.044 63.100 -0.075 0.000 0.828 285 P CB -0.127 31.546 31.700 -0.046 0.000 0.788 286 M N -1.479 118.088 119.600 -0.055 0.000 2.132 286 M HA -0.084 4.400 4.480 0.006 0.000 0.263 286 M C 1.935 178.203 176.300 -0.053 0.000 1.065 286 M CA 1.922 57.193 55.300 -0.048 0.000 1.122 286 M CB -1.987 30.595 32.600 -0.029 0.000 1.365 286 M HN -0.168 nan 8.290 nan 0.000 0.411 287 T N 0.584 115.110 114.554 -0.048 0.000 2.821 287 T HA -0.003 4.350 4.350 0.006 0.000 0.267 287 T C 1.934 176.598 174.700 -0.060 0.000 1.046 287 T CA 1.214 63.289 62.100 -0.041 0.000 1.139 287 T CB -0.379 68.474 68.868 -0.025 0.000 0.871 287 T HN 0.277 nan 8.240 nan 0.000 0.454 288 I N 1.844 122.349 120.570 -0.107 0.000 2.202 288 I HA -0.179 3.995 4.170 0.006 0.000 0.242 288 I C 2.848 178.862 176.117 -0.171 0.000 1.091 288 I CA 1.365 62.555 61.300 -0.184 0.000 1.368 288 I CB -0.384 37.376 38.000 -0.401 0.000 1.058 288 I HN 0.323 nan 8.210 nan 0.000 0.410 289 S N 0.870 116.476 115.700 -0.157 0.000 2.382 289 S HA -0.146 4.327 4.470 0.006 0.000 0.228 289 S C 1.729 176.284 174.600 -0.075 0.000 1.027 289 S CA 1.167 59.296 58.200 -0.119 0.000 0.991 289 S CB -0.535 62.603 63.200 -0.102 0.000 0.823 289 S HN 0.393 nan 8.310 nan 0.000 0.469 290 N N 2.336 121.002 118.700 -0.056 0.000 2.512 290 N HA 0.093 4.837 4.740 0.006 0.000 0.183 290 N C 0.821 176.320 175.510 -0.018 0.000 1.073 290 N CA 0.647 53.678 53.050 -0.031 0.000 0.911 290 N CB -0.386 38.087 38.487 -0.023 0.000 0.964 290 N HN 0.602 nan 8.380 nan 0.000 0.447 291 N N -0.554 118.134 118.700 -0.020 0.000 2.181 291 N HA 0.024 4.767 4.740 0.006 0.000 0.207 291 N C 1.395 176.913 175.510 0.014 0.000 1.182 291 N CA 0.011 53.062 53.050 0.002 0.000 0.893 291 N CB 0.986 39.478 38.487 0.009 0.000 1.032 291 N HN -0.060 nan 8.380 nan 0.000 0.513 292 V N 1.897 121.809 119.914 -0.004 0.000 2.407 292 V HA -0.195 3.928 4.120 0.006 0.000 0.248 292 V C 2.250 178.325 176.094 -0.032 0.000 1.055 292 V CA 1.947 64.259 62.300 0.020 0.000 1.049 292 V CB -0.114 31.720 31.823 0.019 0.000 0.662 292 V HN 0.241 nan 8.190 nan 0.000 0.455 293 E N -0.339 119.816 120.200 -0.075 0.000 2.110 293 E HA -0.172 4.182 4.350 0.006 0.000 0.193 293 E C 2.157 178.781 176.600 0.040 0.000 0.988 293 E CA 1.284 57.630 56.400 -0.090 0.000 0.804 293 E CB -0.317 29.378 29.700 -0.010 0.000 0.745 293 E HN 0.691 nan 8.360 nan 0.000 0.458 294 A N 0.061 122.914 122.820 0.055 0.000 1.969 294 A HA -0.175 4.149 4.320 0.006 0.000 0.218 294 A C 2.369 180.006 177.584 0.089 0.000 1.169 294 A CA 1.278 53.362 52.037 0.079 0.000 0.635 294 A CB -0.695 18.339 19.000 0.057 0.000 0.810 294 A HN 0.497 nan 8.150 nan 0.000 0.445 295 C N -0.855 118.490 119.300 0.075 0.000 2.457 295 C HA 0.035 4.499 4.460 0.006 0.000 0.278 295 C C 2.601 177.661 174.990 0.118 0.000 1.309 295 C CA 0.826 59.895 59.018 0.085 0.000 1.735 295 C CB -1.411 26.380 27.740 0.086 0.000 1.992 295 C HN 0.621 nan 8.230 nan 0.000 0.493 296 L N 0.329 121.626 121.223 0.124 0.000 2.072 296 L HA -0.082 4.262 4.340 0.006 0.000 0.205 296 L C 2.390 179.536 176.870 0.459 0.000 1.079 296 L CA 1.419 56.400 54.840 0.236 0.000 0.752 296 L CB -0.518 41.514 42.059 -0.045 0.000 0.906 296 L HN 0.306 nan 8.230 nan 0.000 0.436 297 I N 0.079 120.864 120.570 0.359 0.000 2.286 297 I HA -0.301 3.873 4.170 0.006 0.000 0.248 297 I C 2.268 178.541 176.117 0.260 0.000 1.115 297 I CA 1.394 62.899 61.300 0.342 0.000 1.392 297 I CB -0.299 37.845 38.000 0.241 0.000 1.065 297 I HN 0.312 nan 8.210 nan 0.000 0.418 298 D N 0.604 121.115 120.400 0.185 0.000 2.097 298 D HA -0.173 4.470 4.640 0.006 0.000 0.195 298 D C 2.207 178.573 176.300 0.109 0.000 0.989 298 D CA 1.157 55.230 54.000 0.122 0.000 0.827 298 D CB -0.109 40.742 40.800 0.084 0.000 0.966 298 D HN 0.070 nan 8.370 nan 0.000 0.456 299 V N -0.527 119.453 119.914 0.109 0.000 2.490 299 V HA -0.173 3.951 4.120 0.006 0.000 0.250 299 V C 2.016 178.073 176.094 -0.061 0.000 1.061 299 V CA 1.436 63.739 62.300 0.004 0.000 1.064 299 V CB -0.489 31.304 31.823 -0.051 0.000 0.670 299 V HN 0.171 nan 8.190 nan 0.000 0.461 300 F N 0.282 120.257 119.950 0.041 0.000 2.149 300 F HA -0.023 4.507 4.527 0.005 0.000 0.294 300 F C 2.392 178.175 175.800 -0.029 0.000 1.095 300 F CA 1.618 59.612 58.000 -0.010 0.000 1.276 300 F CB -0.304 38.706 39.000 0.016 0.000 1.023 300 F HN -0.001 nan 8.300 nan 0.000 0.480 301 K N -0.330 120.187 120.400 0.195 0.000 2.211 301 K HA -0.087 4.236 4.320 0.006 0.000 0.203 301 K C 2.002 178.633 176.600 0.052 0.000 1.050 301 K CA 1.274 57.620 56.287 0.099 0.000 0.945 301 K CB -0.293 32.260 32.500 0.089 0.000 0.732 301 K HN 0.091 nan 8.250 nan 0.000 0.451 302 S N 0.711 116.436 115.700 0.042 0.000 2.474 302 S HA -0.065 4.408 4.470 0.006 0.000 0.235 302 S C 1.501 176.100 174.600 -0.000 0.000 0.997 302 S CA 1.106 59.316 58.200 0.016 0.000 0.949 302 S CB 0.101 63.307 63.200 0.009 0.000 0.766 302 S HN 0.256 nan 8.310 nan 0.000 0.517 303 V N -2.631 117.276 119.914 -0.010 0.000 3.176 303 V HA 0.662 4.785 4.120 0.006 0.000 0.332 303 V C 1.067 177.149 176.094 -0.021 0.000 1.414 303 V CA 0.012 62.299 62.300 -0.022 0.000 1.133 303 V CB -0.534 31.263 31.823 -0.044 0.000 1.088 303 V HN 0.345 nan 8.190 nan 0.000 0.473 304 G N 1.379 110.176 108.800 -0.004 0.000 2.155 304 G HA2 -0.268 3.695 3.960 0.006 0.000 0.257 304 G HA3 -0.268 3.695 3.960 0.006 0.000 0.257 304 G C -0.004 174.886 174.900 -0.016 0.000 0.983 304 G CA 0.628 45.724 45.100 -0.006 0.000 0.676 304 G HN 0.656 nan 8.290 nan 0.000 0.528 305 I N 1.579 122.144 120.570 -0.008 0.000 2.365 305 I HA 0.271 4.444 4.170 0.006 0.000 0.291 305 I C 0.774 176.903 176.117 0.020 0.000 1.004 305 I CA -0.562 60.727 61.300 -0.017 0.000 1.311 305 I CB 1.370 39.353 38.000 -0.029 0.000 1.401 305 I HN -0.030 nan 8.210 nan 0.000 0.491 306 T N 7.450 121.966 114.554 -0.063 0.000 2.834 306 T HA 0.159 4.512 4.350 0.006 0.000 0.298 306 T C -2.235 172.321 174.700 -0.240 0.000 0.966 306 T CA -0.805 61.231 62.100 -0.106 0.000 1.141 306 T CB 0.189 68.989 68.868 -0.114 0.000 0.905 306 T HN 0.324 nan 8.240 nan 0.000 0.535 307 P HA 0.127 nan 4.420 nan 0.000 0.264 307 P C -2.150 174.724 177.300 -0.709 0.000 1.193 307 P CA -1.042 61.685 63.100 -0.621 0.000 0.763 307 P CB -0.239 31.294 31.700 -0.278 0.000 0.810 308 P HA 0.024 nan 4.420 nan 0.000 0.268 308 P C 0.375 177.189 177.300 -0.810 0.000 1.204 308 P CA 0.259 62.923 63.100 -0.725 0.000 0.768 308 P CB 1.051 32.377 31.700 -0.622 0.000 0.842 309 E N 0.433 120.338 120.200 -0.493 0.000 2.204 309 E HA -0.130 4.224 4.350 0.006 0.000 0.195 309 E C 0.323 176.676 176.600 -0.413 0.000 0.990 309 E CA 0.989 57.153 56.400 -0.394 0.000 0.821 309 E CB 0.122 29.686 29.700 -0.226 0.000 0.750 309 E HN 0.485 nan 8.360 nan 0.000 0.477 310 D N -1.446 118.725 120.400 -0.381 0.000 2.481 310 D HA 0.069 4.713 4.640 0.006 0.000 0.246 310 D C -0.489 175.693 176.300 -0.196 0.000 1.109 310 D CA -0.612 53.252 54.000 -0.227 0.000 0.845 310 D CB 0.534 41.284 40.800 -0.083 0.000 1.160 310 D HN -0.007 nan 8.370 nan 0.000 0.534 311 W N 2.364 123.729 121.300 0.108 0.000 2.699 311 W HA 0.028 4.692 4.660 0.007 0.000 0.249 311 W C 1.746 178.510 176.519 0.409 0.000 1.280 311 W CA -0.331 57.182 57.345 0.280 0.000 1.345 311 W CB 0.122 29.744 29.460 0.270 0.000 1.128 311 W HN 0.370 nan 8.180 nan 0.000 0.642 312 N N 0.042 118.974 118.700 0.388 0.000 2.512 312 N HA -0.110 4.633 4.740 0.006 0.000 0.183 312 N C 1.716 177.413 175.510 0.310 0.000 1.073 312 N CA 1.477 54.732 53.050 0.341 0.000 0.911 312 N CB -0.294 38.302 38.487 0.182 0.000 0.964 312 N HN 0.172 nan 8.380 nan 0.000 0.447 313 S N -0.126 115.719 115.700 0.243 0.000 2.561 313 S HA 0.081 4.554 4.470 0.006 0.000 0.225 313 S C 0.896 175.634 174.600 0.229 0.000 0.977 313 S CA 0.092 58.403 58.200 0.184 0.000 0.926 313 S CB -0.065 63.186 63.200 0.086 0.000 0.769 313 S HN 0.108 nan 8.310 nan 0.000 0.533 314 L N 1.253 122.638 121.223 0.270 0.000 2.322 314 L HA 0.647 4.991 4.340 0.006 0.000 0.269 314 L C -0.107 176.755 176.870 -0.012 0.000 1.012 314 L CA -1.572 53.296 54.840 0.047 0.000 0.815 314 L CB 1.126 43.053 42.059 -0.221 0.000 1.295 314 L HN 0.293 nan 8.230 nan 0.000 0.438 315 F N -1.247 118.639 119.950 -0.106 0.000 2.378 315 F HA 0.685 5.215 4.527 0.005 0.000 0.325 315 F C -1.103 174.521 175.800 -0.293 0.000 1.097 315 F CA -1.035 56.959 58.000 -0.009 0.000 1.079 315 F CB 0.597 39.659 39.000 0.103 0.000 1.240 315 F HN 0.210 nan 8.300 nan 0.000 0.519 316 W N 2.582 124.140 121.300 0.431 0.000 2.883 316 W HA 0.653 5.316 4.660 0.005 0.000 0.335 316 W C -1.559 175.075 176.519 0.192 0.000 1.083 316 W CA -0.635 56.884 57.345 0.290 0.000 1.233 316 W CB 1.932 31.664 29.460 0.453 0.000 1.412 316 W HN 0.284 nan 8.180 nan 0.000 0.490 317 I N 5.167 125.895 120.570 0.263 0.000 2.750 317 I HA 0.202 4.376 4.170 0.006 0.000 0.279 317 I C -2.219 173.893 176.117 -0.008 0.000 1.206 317 I CA -1.821 59.532 61.300 0.089 0.000 1.101 317 I CB 0.501 38.509 38.000 0.013 0.000 1.431 317 I HN -0.076 nan 8.210 nan 0.000 0.551 318 P HA 0.148 nan 4.420 nan 0.000 0.288 318 P C -0.536 176.683 177.300 -0.135 0.000 1.267 318 P CA -0.366 62.621 63.100 -0.188 0.000 0.815 318 P CB 0.881 32.282 31.700 -0.497 0.000 0.989 319 H N 5.403 124.341 119.070 -0.219 0.000 2.975 319 H HA 0.112 4.671 4.556 0.005 0.000 0.303 319 H C -1.657 173.737 175.328 0.111 0.000 1.023 319 H CA -1.426 54.572 56.048 -0.082 0.000 1.473 319 H CB 0.087 29.759 29.762 -0.150 0.000 1.498 319 H HN 0.200 nan 8.280 nan 0.000 0.549 320 P HA 0.102 nan 4.420 nan 0.000 0.225 320 P C 0.858 177.926 177.300 -0.385 0.000 1.813 320 P CA 0.066 62.971 63.100 -0.324 0.000 1.013 320 P CB 0.072 31.651 31.700 -0.201 0.000 1.961 321 G N 1.039 109.690 108.800 -0.248 0.000 2.462 321 G HA2 0.105 4.068 3.960 0.006 0.000 0.220 321 G HA3 0.105 4.068 3.960 0.006 0.000 0.220 321 G C 0.702 175.622 174.900 0.033 0.000 1.121 321 G CA 0.586 45.723 45.100 0.062 0.000 0.758 321 G HN 0.654 nan 8.290 nan 0.000 0.559 322 G N -2.238 106.554 108.800 -0.014 0.000 2.519 322 G HA2 0.376 4.339 3.960 0.006 0.000 0.292 322 G HA3 0.376 4.339 3.960 0.006 0.000 0.292 322 G C 0.270 175.157 174.900 -0.022 0.000 1.507 322 G CA -0.003 45.078 45.100 -0.032 0.000 0.806 322 G HN 0.042 nan 8.290 nan 0.000 0.523 323 R N 0.220 120.707 120.500 -0.023 0.000 2.096 323 R HA -0.067 4.276 4.340 0.006 0.000 0.235 323 R C 2.549 178.853 176.300 0.006 0.000 1.127 323 R CA 2.276 58.376 56.100 0.001 0.000 0.968 323 R CB -0.403 29.895 30.300 -0.004 0.000 0.861 323 R HN 0.632 nan 8.270 nan 0.000 0.440 324 A N 0.992 123.807 122.820 -0.010 0.000 1.969 324 A HA -0.083 4.240 4.320 0.006 0.000 0.218 324 A C 2.170 179.744 177.584 -0.018 0.000 1.169 324 A CA 1.036 53.066 52.037 -0.012 0.000 0.635 324 A CB -0.342 18.648 19.000 -0.017 0.000 0.810 324 A HN 0.336 nan 8.150 nan 0.000 0.445 325 I N -0.406 120.149 120.570 -0.025 0.000 2.202 325 I HA -0.240 3.933 4.170 0.006 0.000 0.242 325 I C 2.340 178.446 176.117 -0.018 0.000 1.091 325 I CA 1.038 62.295 61.300 -0.072 0.000 1.368 325 I CB -0.350 37.594 38.000 -0.093 0.000 1.058 325 I HN 0.290 nan 8.210 nan 0.000 0.410 326 L N 0.279 121.535 121.223 0.056 0.000 2.046 326 L HA -0.232 4.112 4.340 0.006 0.000 0.208 326 L C 2.195 179.209 176.870 0.239 0.000 1.077 326 L CA 1.316 56.279 54.840 0.205 0.000 0.747 326 L CB -0.750 41.416 42.059 0.178 0.000 0.896 326 L HN 0.249 nan 8.230 nan 0.000 0.432 327 D N -0.266 120.190 120.400 0.094 0.000 2.097 327 D HA -0.188 4.455 4.640 0.006 0.000 0.195 327 D C 2.344 178.634 176.300 -0.016 0.000 0.989 327 D CA 1.153 55.168 54.000 0.025 0.000 0.827 327 D CB -0.135 40.666 40.800 0.003 0.000 0.966 327 D HN 0.369 nan 8.370 nan 0.000 0.456 328 Q N 0.013 119.802 119.800 -0.019 0.000 2.172 328 Q HA -0.033 4.310 4.340 0.006 0.000 0.200 328 Q C 2.319 178.280 176.000 -0.066 0.000 0.964 328 Q CA 0.548 56.322 55.803 -0.049 0.000 0.855 328 Q CB 0.241 28.945 28.738 -0.056 0.000 0.918 328 Q HN 0.171 nan 8.270 nan 0.000 0.444 329 V N 1.214 121.109 119.914 -0.032 0.000 2.427 329 V HA -0.237 3.887 4.120 0.006 0.000 0.248 329 V C 2.182 178.195 176.094 -0.135 0.000 1.051 329 V CA 1.878 64.159 62.300 -0.031 0.000 1.048 329 V CB -0.457 31.427 31.823 0.100 0.000 0.666 329 V HN 0.403 nan 8.190 nan 0.000 0.456 330 E N 0.445 120.529 120.200 -0.194 0.000 2.077 330 E HA -0.229 4.124 4.350 0.006 0.000 0.193 330 E C 2.219 178.630 176.600 -0.316 0.000 0.989 330 E CA 1.461 57.540 56.400 -0.536 0.000 0.800 330 E CB -0.191 29.184 29.700 -0.541 0.000 0.746 330 E HN 0.558 nan 8.360 nan 0.000 0.452 331 A N 0.930 123.640 122.820 -0.183 0.000 1.898 331 A HA -0.159 4.164 4.320 0.006 0.000 0.216 331 A C 2.111 179.635 177.584 -0.099 0.000 1.181 331 A CA 1.696 53.660 52.037 -0.121 0.000 0.620 331 A CB -0.362 18.589 19.000 -0.082 0.000 0.819 331 A HN 0.100 nan 8.150 nan 0.000 0.442 332 K N -0.089 120.249 120.400 -0.104 0.000 2.097 332 K HA 0.065 4.388 4.320 0.006 0.000 0.205 332 K C 1.402 177.959 176.600 -0.072 0.000 1.050 332 K CA 1.151 57.391 56.287 -0.078 0.000 0.938 332 K CB -0.374 32.075 32.500 -0.085 0.000 0.718 332 K HN 0.467 nan 8.250 nan 0.000 0.442 333 L N 0.478 121.613 121.223 -0.148 0.000 2.591 333 L HA 0.133 4.477 4.340 0.006 0.000 0.228 333 L C -0.049 176.843 176.870 0.036 0.000 1.133 333 L CA 0.062 54.831 54.840 -0.119 0.000 0.880 333 L CB -0.222 41.583 42.059 -0.424 0.000 1.033 333 L HN 0.158 nan 8.230 nan 0.000 0.450 334 K N 0.664 121.043 120.400 -0.035 0.000 3.077 334 K HA -0.182 4.142 4.320 0.006 0.000 0.264 334 K C -0.268 176.303 176.600 -0.048 0.000 1.008 334 K CA 0.381 56.655 56.287 -0.023 0.000 0.740 334 K CB -1.773 30.748 32.500 0.035 0.000 1.273 334 K HN 0.307 nan 8.250 nan 0.000 0.477 335 L N 0.934 122.058 121.223 -0.165 0.000 2.395 335 L HA 0.241 4.585 4.340 0.006 0.000 0.269 335 L C 1.147 177.909 176.870 -0.180 0.000 1.133 335 L CA -0.565 54.147 54.840 -0.214 0.000 0.812 335 L CB 0.636 42.378 42.059 -0.528 0.000 1.125 335 L HN 0.130 nan 8.230 nan 0.000 0.452 336 R N 3.119 123.559 120.500 -0.100 0.000 2.594 336 R HA 0.084 4.427 4.340 0.006 0.000 0.272 336 R C -1.305 174.936 176.300 -0.099 0.000 1.074 336 R CA -1.314 54.748 56.100 -0.064 0.000 1.105 336 R CB 0.369 30.667 30.300 -0.004 0.000 1.008 336 R HN 0.442 nan 8.270 nan 0.000 0.472 337 P HA -0.200 nan 4.420 nan 0.000 0.219 337 P C 0.131 177.419 177.300 -0.020 0.000 1.144 337 P CA 1.408 64.470 63.100 -0.064 0.000 0.806 337 P CB 0.344 32.021 31.700 -0.039 0.000 0.771 338 E N -0.538 119.669 120.200 0.012 0.000 2.474 338 E HA 0.005 4.359 4.350 0.006 0.000 0.194 338 E C 1.736 178.416 176.600 0.133 0.000 1.041 338 E CA 0.237 56.678 56.400 0.068 0.000 0.874 338 E CB -0.101 29.640 29.700 0.067 0.000 0.914 338 E HN 0.249 nan 8.360 nan 0.000 0.498 339 K N 0.032 120.495 120.400 0.106 0.000 2.147 339 K HA -0.018 4.305 4.320 0.006 0.000 0.205 339 K C 1.388 178.285 176.600 0.494 0.000 1.049 339 K CA 0.728 57.164 56.287 0.248 0.000 0.936 339 K CB -0.211 32.346 32.500 0.096 0.000 0.722 339 K HN 0.265 nan 8.250 nan 0.000 0.446 340 F N 0.298 120.311 119.950 0.105 0.000 2.639 340 F HA 0.138 4.668 4.527 0.006 0.000 0.300 340 F C 1.893 177.753 175.800 0.100 0.000 1.109 340 F CA -0.780 57.285 58.000 0.108 0.000 1.335 340 F CB 0.393 39.419 39.000 0.043 0.000 1.014 340 F HN -0.102 nan 8.300 nan 0.000 0.537 341 R N 1.868 122.532 120.500 0.274 0.000 2.091 341 R HA -0.176 4.167 4.340 0.006 0.000 0.238 341 R C 2.202 178.598 176.300 0.159 0.000 1.136 341 R CA 1.912 58.116 56.100 0.173 0.000 0.959 341 R CB -0.759 29.621 30.300 0.133 0.000 0.856 341 R HN 0.227 nan 8.270 nan 0.000 0.437 342 A N -0.015 122.912 122.820 0.178 0.000 1.933 342 A HA -0.033 4.291 4.320 0.006 0.000 0.218 342 A C 2.352 180.017 177.584 0.134 0.000 1.175 342 A CA 1.825 53.955 52.037 0.154 0.000 0.628 342 A CB -0.969 18.126 19.000 0.159 0.000 0.814 342 A HN 0.493 nan 8.150 nan 0.000 0.444 343 A N -0.293 122.595 122.820 0.114 0.000 1.897 343 A HA -0.100 4.223 4.320 0.006 0.000 0.215 343 A C 2.236 179.862 177.584 0.071 0.000 1.181 343 A CA 1.327 53.393 52.037 0.048 0.000 0.620 343 A CB -0.390 18.569 19.000 -0.068 0.000 0.821 343 A HN 0.537 nan 8.150 nan 0.000 0.443 344 R N -0.938 119.627 120.500 0.109 0.000 2.115 344 R HA -0.046 4.298 4.340 0.006 0.000 0.226 344 R C 2.103 178.491 176.300 0.146 0.000 1.100 344 R CA 1.591 57.760 56.100 0.115 0.000 0.980 344 R CB -0.549 29.816 30.300 0.108 0.000 0.875 344 R HN 0.489 nan 8.270 nan 0.000 0.445 345 T N 0.643 115.284 114.554 0.144 0.000 2.777 345 T HA -0.072 4.281 4.350 0.006 0.000 0.266 345 T C 1.972 176.802 174.700 0.217 0.000 1.040 345 T CA 1.091 63.296 62.100 0.175 0.000 1.141 345 T CB -0.062 68.896 68.868 0.150 0.000 0.868 345 T HN -0.015 nan 8.240 nan 0.000 0.444 346 V N 1.450 121.488 119.914 0.207 0.000 2.358 346 V HA -0.065 4.058 4.120 0.006 0.000 0.246 346 V C 2.364 178.550 176.094 0.153 0.000 1.047 346 V CA 1.099 63.555 62.300 0.260 0.000 1.035 346 V CB -0.560 31.385 31.823 0.205 0.000 0.658 346 V HN 0.320 nan 8.190 nan 0.000 0.452 347 L N -0.431 120.848 121.223 0.093 0.000 2.083 347 L HA -0.167 4.176 4.340 0.006 0.000 0.209 347 L C 2.107 178.996 176.870 0.031 0.000 1.083 347 L CA 2.021 56.880 54.840 0.031 0.000 0.752 347 L CB -0.679 41.400 42.059 0.032 0.000 0.899 347 L HN 0.527 nan 8.230 nan 0.000 0.433 348 W N 0.347 121.603 121.300 -0.073 0.000 2.378 348 W HA -0.187 4.477 4.660 0.007 0.000 0.313 348 W C 1.652 178.062 176.519 -0.181 0.000 1.197 348 W CA 1.643 58.924 57.345 -0.107 0.000 1.304 348 W CB -0.034 29.380 29.460 -0.076 0.000 1.148 348 W HN 0.243 nan 8.180 nan 0.000 0.494 349 D N -1.480 118.807 120.400 -0.188 0.000 2.289 349 D HA -0.067 4.576 4.640 0.006 0.000 0.207 349 D C 0.920 176.724 176.300 -0.826 0.000 0.966 349 D CA 1.261 54.930 54.000 -0.552 0.000 0.868 349 D CB -0.258 40.185 40.800 -0.595 0.000 0.943 349 D HN 0.324 nan 8.370 nan 0.000 0.514 350 Y N -0.750 119.437 120.300 -0.188 0.000 2.476 350 Y HA 0.333 4.885 4.550 0.005 0.000 0.261 350 Y C 1.500 177.215 175.900 -0.308 0.000 1.077 350 Y CA -0.008 57.940 58.100 -0.253 0.000 1.240 350 Y CB 1.090 39.311 38.460 -0.400 0.000 1.317 350 Y HN -0.031 nan 8.280 nan 0.000 0.540 351 G N 1.795 110.502 108.800 -0.154 0.000 2.642 351 G HA2 -0.321 3.642 3.960 0.006 0.000 0.231 351 G HA3 -0.321 3.642 3.960 0.006 0.000 0.231 351 G C -0.688 174.143 174.900 -0.115 0.000 1.338 351 G CA -0.283 44.713 45.100 -0.173 0.000 0.883 351 G HN 0.267 nan 8.290 nan 0.000 0.570 352 N N 0.709 119.363 118.700 -0.076 0.000 2.469 352 N HA 0.442 5.185 4.740 0.006 0.000 0.239 352 N C 0.987 176.540 175.510 0.071 0.000 1.053 352 N CA -0.280 52.782 53.050 0.019 0.000 0.937 352 N CB 0.117 38.673 38.487 0.114 0.000 1.163 352 N HN 0.475 nan 8.380 nan 0.000 0.509 353 M N 3.550 123.139 119.600 -0.019 0.000 2.719 353 M HA 0.063 4.546 4.480 0.006 0.000 0.247 353 M C 0.652 176.932 176.300 -0.034 0.000 1.287 353 M CA -0.371 54.886 55.300 -0.071 0.000 1.004 353 M CB -0.048 32.433 32.600 -0.199 0.000 1.514 353 M HN 0.256 nan 8.290 nan 0.000 0.462 354 V N -1.311 118.629 119.914 0.044 0.000 0.690 354 V HA -0.483 3.640 4.120 0.006 0.000 0.092 354 V C 1.663 177.716 176.094 -0.068 0.000 0.791 354 V CA 2.104 64.376 62.300 -0.047 0.000 3.101 354 V CB -2.030 29.642 31.823 -0.252 0.000 0.196 354 V HN 0.732 nan 8.190 nan 0.000 0.102 355 S N 1.292 116.888 115.700 -0.173 0.000 2.442 355 S HA 0.031 4.505 4.470 0.006 0.000 0.236 355 S C 1.632 176.164 174.600 -0.113 0.000 1.007 355 S CA 2.165 60.253 58.200 -0.186 0.000 0.965 355 S CB -0.464 62.599 63.200 -0.229 0.000 0.773 355 S HN 1.834 nan 8.310 nan 0.000 0.504 356 A N 1.187 123.965 122.820 -0.070 0.000 2.119 356 A HA 0.217 4.540 4.320 0.006 0.000 0.216 356 A C 2.306 179.945 177.584 0.090 0.000 1.152 356 A CA 0.989 53.026 52.037 0.000 0.000 0.708 356 A CB -0.812 18.202 19.000 0.024 0.000 0.805 356 A HN 0.512 nan 8.150 nan 0.000 0.460 357 S N -0.001 115.730 115.700 0.052 0.000 2.359 357 S HA -0.186 4.287 4.470 0.006 0.000 0.224 357 S C 2.069 176.721 174.600 0.085 0.000 1.035 357 S CA 1.837 60.069 58.200 0.054 0.000 1.018 357 S CB -0.706 62.543 63.200 0.081 0.000 0.876 357 S HN 0.883 nan 8.310 nan 0.000 0.448 358 V N 0.543 120.501 119.914 0.073 0.000 2.515 358 V HA 0.039 4.163 4.120 0.006 0.000 0.250 358 V C 2.218 178.298 176.094 -0.024 0.000 1.058 358 V CA 1.833 64.140 62.300 0.012 0.000 1.064 358 V CB -1.618 30.186 31.823 -0.031 0.000 0.675 358 V HN 0.426 nan 8.190 nan 0.000 0.461 359 G N -1.351 107.435 108.800 -0.024 0.000 2.408 359 G HA2 -0.211 3.752 3.960 0.006 0.000 0.217 359 G HA3 -0.211 3.752 3.960 0.006 0.000 0.217 359 G C 1.422 176.280 174.900 -0.070 0.000 1.150 359 G CA 0.967 46.018 45.100 -0.081 0.000 0.776 359 G HN 0.562 nan 8.290 nan 0.000 0.542 360 Y N 0.576 120.796 120.300 -0.134 0.000 2.242 360 Y HA 0.012 4.565 4.550 0.006 0.000 0.291 360 Y C 2.706 178.564 175.900 -0.071 0.000 1.137 360 Y CA 1.014 59.028 58.100 -0.143 0.000 1.181 360 Y CB 0.006 38.344 38.460 -0.204 0.000 0.989 360 Y HN 0.132 nan 8.280 nan 0.000 0.527 361 I N -1.294 119.347 120.570 0.118 0.000 2.286 361 I HA -0.266 3.908 4.170 0.006 0.000 0.245 361 I C 2.134 178.265 176.117 0.023 0.000 1.104 361 I CA 0.767 62.114 61.300 0.078 0.000 1.397 361 I CB -0.339 37.690 38.000 0.049 0.000 1.072 361 I HN 0.174 nan 8.210 nan 0.000 0.417 362 L N 0.934 122.123 121.223 -0.057 0.000 2.083 362 L HA -0.242 4.102 4.340 0.006 0.000 0.209 362 L C 1.973 178.808 176.870 -0.059 0.000 1.083 362 L CA 1.960 56.701 54.840 -0.165 0.000 0.752 362 L CB -0.645 41.237 42.059 -0.295 0.000 0.899 362 L HN 0.192 nan 8.230 nan 0.000 0.433 363 D N -0.993 119.380 120.400 -0.045 0.000 2.117 363 D HA -0.227 4.417 4.640 0.006 0.000 0.198 363 D C 2.096 178.418 176.300 0.038 0.000 0.982 363 D CA 1.105 55.090 54.000 -0.026 0.000 0.828 363 D CB 0.129 40.855 40.800 -0.124 0.000 0.967 363 D HN 0.400 nan 8.370 nan 0.000 0.464 364 E N -0.054 120.185 120.200 0.065 0.000 2.077 364 E HA -0.173 4.180 4.350 0.006 0.000 0.193 364 E C 2.183 178.847 176.600 0.106 0.000 0.989 364 E CA 1.069 57.534 56.400 0.108 0.000 0.800 364 E CB -0.442 29.349 29.700 0.151 0.000 0.746 364 E HN 0.385 nan 8.360 nan 0.000 0.452 365 M N 0.286 119.948 119.600 0.103 0.000 2.067 365 M HA -0.207 4.276 4.480 0.006 0.000 0.260 365 M C 2.209 178.594 176.300 0.142 0.000 1.069 365 M CA 2.356 57.725 55.300 0.116 0.000 1.117 365 M CB -0.178 32.484 32.600 0.104 0.000 1.334 365 M HN 0.124 nan 8.290 nan 0.000 0.407 366 R N -0.144 120.481 120.500 0.208 0.000 2.115 366 R HA -0.071 4.272 4.340 0.006 0.000 0.230 366 R C 1.904 178.317 176.300 0.189 0.000 1.111 366 R CA 1.655 57.920 56.100 0.274 0.000 0.976 366 R CB -0.863 29.649 30.300 0.352 0.000 0.870 366 R HN 0.377 nan 8.270 nan 0.000 0.445 367 R N 0.419 120.995 120.500 0.127 0.000 2.073 367 R HA 0.074 4.417 4.340 0.006 0.000 0.229 367 R C 1.891 178.232 176.300 0.068 0.000 1.120 367 R CA 1.213 57.367 56.100 0.090 0.000 0.967 367 R CB -0.087 30.256 30.300 0.072 0.000 0.862 367 R HN 0.092 nan 8.270 nan 0.000 0.436 368 K N 0.228 120.671 120.400 0.071 0.000 2.155 368 K HA 0.034 4.357 4.320 0.006 0.000 0.203 368 K C 2.067 178.684 176.600 0.028 0.000 1.052 368 K CA 1.060 57.380 56.287 0.054 0.000 0.948 368 K CB -0.064 32.476 32.500 0.068 0.000 0.728 368 K HN 0.032 nan 8.250 nan 0.000 0.448 369 S N 1.098 116.812 115.700 0.022 0.000 2.368 369 S HA -0.074 4.399 4.470 0.006 0.000 0.224 369 S C 2.091 176.640 174.600 -0.084 0.000 1.029 369 S CA 1.118 59.298 58.200 -0.034 0.000 0.988 369 S CB -0.095 63.070 63.200 -0.058 0.000 0.838 369 S HN 0.417 nan 8.310 nan 0.000 0.462 370 A N 1.483 124.264 122.820 -0.066 0.000 1.929 370 A HA 0.254 4.577 4.320 0.006 0.000 0.216 370 A C 2.302 179.857 177.584 -0.049 0.000 1.176 370 A CA 1.437 53.419 52.037 -0.092 0.000 0.628 370 A CB -0.930 18.060 19.000 -0.017 0.000 0.816 370 A HN 0.493 nan 8.150 nan 0.000 0.444 371 A N -0.388 122.424 122.820 -0.013 0.000 2.015 371 A HA -0.076 4.248 4.320 0.006 0.000 0.219 371 A C 1.952 179.529 177.584 -0.011 0.000 1.163 371 A CA 1.546 53.581 52.037 -0.003 0.000 0.646 371 A CB -0.273 18.736 19.000 0.016 0.000 0.806 371 A HN 0.499 nan 8.150 nan 0.000 0.448 372 K N -1.380 119.009 120.400 -0.019 0.000 2.404 372 K HA 0.233 4.556 4.320 0.006 0.000 0.194 372 K C 0.854 177.432 176.600 -0.036 0.000 1.023 372 K CA 0.412 56.687 56.287 -0.019 0.000 1.094 372 K CB 0.108 32.602 32.500 -0.009 0.000 0.841 372 K HN 0.578 nan 8.250 nan 0.000 0.523 373 G N 2.333 111.099 108.800 -0.056 0.000 2.221 373 G HA2 -0.265 3.698 3.960 0.006 0.000 0.265 373 G HA3 -0.265 3.698 3.960 0.006 0.000 0.265 373 G C 0.099 174.945 174.900 -0.090 0.000 1.041 373 G CA -0.011 45.044 45.100 -0.074 0.000 0.807 373 G HN 0.152 nan 8.290 nan 0.000 0.502 374 L N -1.049 120.111 121.223 -0.105 0.000 2.472 374 L HA 0.299 4.643 4.340 0.006 0.000 0.260 374 L C 1.922 178.698 176.870 -0.158 0.000 1.209 374 L CA -0.340 54.435 54.840 -0.108 0.000 0.817 374 L CB 0.227 42.230 42.059 -0.094 0.000 1.106 374 L HN 0.162 nan 8.230 nan 0.000 0.479 375 E N -0.263 119.861 120.200 -0.128 0.000 2.110 375 E HA -0.102 4.251 4.350 0.006 0.000 0.193 375 E C 0.488 176.959 176.600 -0.215 0.000 0.988 375 E CA 1.438 57.755 56.400 -0.138 0.000 0.804 375 E CB -0.007 29.644 29.700 -0.081 0.000 0.745 375 E HN 0.801 nan 8.360 nan 0.000 0.458 376 T N -3.929 110.475 114.554 -0.251 0.000 2.865 376 T HA 0.315 4.668 4.350 0.006 0.000 0.294 376 T C 0.225 174.668 174.700 -0.428 0.000 1.119 376 T CA -0.803 61.087 62.100 -0.349 0.000 1.007 376 T CB 0.340 69.049 68.868 -0.265 0.000 1.225 376 T HN -0.033 nan 8.240 nan 0.000 0.515 377 Y N 0.437 120.484 120.300 -0.422 0.000 2.439 377 Y HA 0.253 4.806 4.550 0.006 0.000 0.292 377 Y C 2.240 177.910 175.900 -0.383 0.000 1.130 377 Y CA 0.751 58.583 58.100 -0.445 0.000 1.254 377 Y CB 0.013 38.007 38.460 -0.777 0.000 1.000 377 Y HN 0.854 nan 8.280 nan 0.000 0.554 378 G N 0.290 108.810 108.800 -0.467 0.000 3.860 378 G HA2 0.264 4.227 3.960 0.006 0.000 0.269 378 G HA3 0.264 4.227 3.960 0.006 0.000 0.269 378 G C -0.159 174.493 174.900 -0.412 0.000 1.112 378 G CA -0.294 44.257 45.100 -0.915 0.000 1.674 378 G HN 0.444 nan 8.290 nan 0.000 0.628 379 E N -0.736 119.375 120.200 -0.148 0.000 2.586 379 E HA -0.283 4.071 4.350 0.006 0.000 0.259 379 E C 1.579 178.183 176.600 0.006 0.000 1.107 379 E CA 0.620 57.017 56.400 -0.005 0.000 0.754 379 E CB -1.290 28.477 29.700 0.112 0.000 1.335 379 E HN 1.284 nan 8.360 nan 0.000 0.411 380 G N -0.879 107.883 108.800 -0.063 0.000 2.179 380 G HA2 -0.336 3.627 3.960 0.006 0.000 0.260 380 G HA3 -0.336 3.627 3.960 0.006 0.000 0.260 380 G C 0.292 175.202 174.900 0.016 0.000 0.977 380 G CA 0.601 45.677 45.100 -0.040 0.000 0.641 380 G HN 0.268 nan 8.290 nan 0.000 0.533 381 L N -0.423 120.848 121.223 0.080 0.000 2.375 381 L HA 0.651 4.994 4.340 0.006 0.000 0.268 381 L C 1.463 178.455 176.870 0.204 0.000 1.058 381 L CA -0.962 54.000 54.840 0.204 0.000 0.803 381 L CB 1.130 43.404 42.059 0.359 0.000 1.212 381 L HN 0.037 nan 8.230 nan 0.000 0.451 382 E N 0.531 120.860 120.200 0.215 0.000 2.075 382 E HA 0.005 4.358 4.350 0.006 0.000 0.190 382 E C -0.856 175.740 176.600 -0.006 0.000 0.969 382 E CA 1.019 57.447 56.400 0.046 0.000 0.815 382 E CB 0.096 29.884 29.700 0.147 0.000 0.776 382 E HN 0.363 nan 8.360 nan 0.000 0.457 383 W N -0.186 121.268 121.300 0.257 0.000 2.627 383 W HA 0.692 5.355 4.660 0.005 0.000 0.339 383 W C 0.303 176.515 176.519 -0.511 0.000 1.058 383 W CA -0.527 56.852 57.345 0.058 0.000 1.223 383 W CB 1.818 31.367 29.460 0.147 0.000 1.389 383 W HN 0.014 nan 8.180 nan 0.000 0.541 384 G N 0.077 108.408 108.800 -0.781 0.000 2.649 384 G HA2 0.661 4.624 3.960 0.006 0.000 0.290 384 G HA3 0.661 4.624 3.960 0.006 0.000 0.290 384 G C -2.272 172.119 174.900 -0.848 0.000 1.426 384 G CA -0.816 43.349 45.100 -1.558 0.000 0.794 384 G HN 0.313 nan 8.290 nan 0.000 0.483 385 V N 0.276 119.710 119.914 -0.801 0.000 2.709 385 V HA 0.603 4.727 4.120 0.006 0.000 0.308 385 V C -0.524 175.465 176.094 -0.175 0.000 1.062 385 V CA -0.710 61.355 62.300 -0.392 0.000 0.901 385 V CB 1.728 33.373 31.823 -0.296 0.000 1.003 385 V HN 0.801 nan 8.190 nan 0.000 0.425 386 L N 5.489 126.645 121.223 -0.111 0.000 2.282 386 L HA 0.702 5.045 4.340 0.006 0.000 0.288 386 L C -1.252 175.563 176.870 -0.092 0.000 1.033 386 L CA -0.283 54.509 54.840 -0.080 0.000 0.807 386 L CB 1.056 43.050 42.059 -0.109 0.000 1.209 386 L HN 0.586 nan 8.230 nan 0.000 0.423 387 L N 5.042 126.180 121.223 -0.142 0.000 2.362 387 L HA 0.712 5.056 4.340 0.006 0.000 0.275 387 L C 0.168 176.677 176.870 -0.603 0.000 0.998 387 L CA -0.541 54.099 54.840 -0.334 0.000 0.820 387 L CB 1.918 43.788 42.059 -0.316 0.000 1.270 387 L HN 0.702 nan 8.230 nan 0.000 0.415 388 G N 2.023 110.488 108.800 -0.559 0.000 2.461 388 G HA2 0.751 4.714 3.960 0.006 0.000 0.323 388 G HA3 0.751 4.714 3.960 0.006 0.000 0.323 388 G C -1.425 173.205 174.900 -0.449 0.000 1.229 388 G CA -0.232 44.599 45.100 -0.449 0.000 0.941 388 G HN 0.249 nan 8.290 nan 0.000 0.477 389 F N 0.653 120.682 119.950 0.132 0.000 2.556 389 F HA 0.849 5.379 4.527 0.005 0.000 0.314 389 F C 0.617 176.544 175.800 0.211 0.000 1.106 389 F CA -0.678 57.422 58.000 0.167 0.000 0.911 389 F CB 2.523 41.635 39.000 0.186 0.000 1.190 389 F HN 0.867 nan 8.300 nan 0.000 0.448 390 G N 1.202 110.280 108.800 0.464 0.000 2.494 390 G HA2 0.522 4.485 3.960 0.006 0.000 0.308 390 G HA3 0.522 4.485 3.960 0.006 0.000 0.308 390 G C -3.395 171.750 174.900 0.409 0.000 1.263 390 G CA -1.309 44.076 45.100 0.474 0.000 0.840 390 G HN 0.229 nan 8.290 nan 0.000 0.479 391 P HA 0.285 nan 4.420 nan 0.000 0.260 391 P C 0.790 178.234 177.300 0.240 0.000 1.172 391 P CA 2.087 65.379 63.100 0.319 0.000 0.760 391 P CB 0.893 32.788 31.700 0.324 0.000 0.773 392 G N 3.102 111.995 108.800 0.155 0.000 4.241 392 G HA2 -0.112 3.852 3.960 0.006 0.000 0.193 392 G HA3 -0.112 3.852 3.960 0.006 0.000 0.193 392 G C -0.212 174.720 174.900 0.054 0.000 1.789 392 G CA -0.469 44.680 45.100 0.082 0.000 1.025 392 G HN 0.442 nan 8.290 nan 0.000 0.346 393 I N 2.935 123.529 120.570 0.039 0.000 2.496 393 I HA 0.413 4.586 4.170 0.006 0.000 0.285 393 I C -0.037 176.078 176.117 -0.005 0.000 1.080 393 I CA 0.256 61.585 61.300 0.049 0.000 1.404 393 I CB 1.480 39.514 38.000 0.057 0.000 1.403 393 I HN 0.123 nan 8.210 nan 0.000 0.539 394 T N 5.922 120.435 114.554 -0.067 0.000 2.797 394 T HA 0.494 4.848 4.350 0.006 0.000 0.279 394 T C -0.308 174.316 174.700 -0.127 0.000 0.991 394 T CA -0.494 61.453 62.100 -0.255 0.000 0.979 394 T CB 1.761 70.146 68.868 -0.805 0.000 0.943 394 T HN 0.193 nan 8.240 nan 0.000 0.444 395 V N 3.392 123.272 119.914 -0.057 0.000 2.448 395 V HA 0.422 4.545 4.120 0.006 0.000 0.295 395 V C -0.184 175.895 176.094 -0.025 0.000 1.025 395 V CA -0.882 61.459 62.300 0.068 0.000 0.859 395 V CB 1.839 33.765 31.823 0.171 0.000 0.988 395 V HN 0.778 nan 8.190 nan 0.000 0.431 396 E N 2.625 122.803 120.200 -0.036 0.000 2.113 396 E HA 0.410 4.763 4.350 0.006 0.000 0.273 396 E C -0.708 175.863 176.600 -0.049 0.000 0.924 396 E CA -0.304 56.078 56.400 -0.031 0.000 0.764 396 E CB 1.977 31.681 29.700 0.007 0.000 1.104 396 E HN 0.643 nan 8.360 nan 0.000 0.406 397 T N 4.025 118.567 114.554 -0.021 0.000 2.788 397 T HA 0.407 4.760 4.350 0.006 0.000 0.296 397 T C 0.192 174.870 174.700 -0.037 0.000 1.009 397 T CA -0.594 61.496 62.100 -0.016 0.000 0.949 397 T CB 0.423 69.304 68.868 0.021 0.000 0.946 397 T HN 0.206 nan 8.240 nan 0.000 0.453 398 I N 4.459 124.994 120.570 -0.058 0.000 2.359 398 I HA 0.314 4.487 4.170 0.006 0.000 0.284 398 I C -0.222 175.840 176.117 -0.092 0.000 1.018 398 I CA -1.174 60.087 61.300 -0.067 0.000 1.173 398 I CB 0.993 38.952 38.000 -0.069 0.000 1.326 398 I HN 0.466 nan 8.210 nan 0.000 0.462 399 L N 8.253 129.416 121.223 -0.100 0.000 2.313 399 L HA 0.442 4.785 4.340 0.006 0.000 0.282 399 L C -0.679 176.186 176.870 -0.008 0.000 1.092 399 L CA 0.307 55.072 54.840 -0.125 0.000 0.831 399 L CB 0.405 42.331 42.059 -0.222 0.000 1.159 399 L HN 0.401 nan 8.230 nan 0.000 0.442 400 L N 5.270 126.488 121.223 -0.008 0.000 2.346 400 L HA 0.497 4.840 4.340 0.006 0.000 0.274 400 L C -0.607 176.303 176.870 0.067 0.000 1.007 400 L CA -0.749 54.141 54.840 0.084 0.000 0.818 400 L CB 1.696 43.858 42.059 0.172 0.000 1.284 400 L HN 0.591 nan 8.230 nan 0.000 0.424 401 H N 2.044 121.031 119.070 -0.137 0.000 2.646 401 H HA 0.306 4.865 4.556 0.005 0.000 0.328 401 H C -1.224 174.030 175.328 -0.123 0.000 0.998 401 H CA -0.272 55.462 56.048 -0.523 0.000 1.225 401 H CB 2.097 31.233 29.762 -1.042 0.000 1.457 401 H HN 0.569 nan 8.280 nan 0.000 0.505 402 S N 4.990 120.409 115.700 -0.467 0.000 2.562 402 S HA 0.364 4.838 4.470 0.006 0.000 0.275 402 S C -0.006 174.195 174.600 -0.665 0.000 1.281 402 S CA -0.710 57.196 58.200 -0.489 0.000 1.045 402 S CB 0.349 63.285 63.200 -0.440 0.000 0.962 402 S HN 0.560 nan 8.310 nan 0.000 0.503 403 L N 5.865 126.841 121.223 -0.412 0.000 2.399 403 L HA 0.531 4.875 4.340 0.006 0.000 0.265 403 L C -1.790 175.003 176.870 -0.129 0.000 1.089 403 L CA -2.352 52.361 54.840 -0.213 0.000 0.802 403 L CB 1.240 43.236 42.059 -0.106 0.000 1.180 403 L HN 0.527 nan 8.230 nan 0.000 0.454 404 P HA 0.041 nan 4.420 nan 0.000 0.272 404 P C -0.671 176.501 177.300 -0.214 0.000 1.230 404 P CA -0.464 62.538 63.100 -0.163 0.000 0.788 404 P CB 0.956 32.595 31.700 -0.101 0.000 0.949 405 L N 0.000 120.998 121.223 -0.375 0.000 2.949 405 L HA 0.000 4.343 4.340 0.006 0.000 0.249 405 L CA 0.000 54.575 54.840 -0.442 0.000 0.813 405 L CB 0.000 41.778 42.059 -0.468 0.000 0.961 405 L HN 0.000 nan 8.230 nan 0.000 0.502