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 3ot5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKIKVMSIFG TRPEAIKMAP LVLALEKEPE TFESTVVITA XXXXXLDQVL DATA SEQUENCE EIFDIKPDID LDIMXKGQTL AEITSRVMNG INEVIAAENP DIVLVHGDTT DATA SEQUENCE TSFAAGLATF YQQKMLGHVE AGLRTWNKYS PFPEEMNRQL TGVMADIHFS DATA SEQUENCE PTKQAKENLL AEGKDPATIF VTGNTAIDAL KTTVQKDYHH PILENLGDNR DATA SEQUENCE LILMTAHRRE NLGEPMQGMF EAVREIVESR EDTELVYPMH LNPAVREKAM DATA SEQUENCE AILGGHERIH LIEPLDAIDF HNFLRKSYLV FTDSGGVQEE APGMGVPVLV DATA SEQUENCE LRDTTERPEG IEAGTLKLIG TNKENLIKEA LDLLDNKESH DKMAQAANPY DATA SEQUENCE GDGFAANRIL AAIKSHFEET DRPEDFIV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.541 177.584 -0.072 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.032 0.000 0.831 3 K N 1.271 121.623 120.400 -0.080 0.000 2.109 3 K HA 0.639 4.959 4.320 0.001 0.000 0.243 3 K C -0.228 176.278 176.600 -0.157 0.000 1.006 3 K CA -0.532 55.684 56.287 -0.118 0.000 0.917 3 K CB 0.966 33.423 32.500 -0.072 0.000 1.081 3 K HN 0.660 nan 8.250 nan 0.000 0.468 4 I N 1.818 122.257 120.570 -0.218 0.000 2.301 4 I HA 0.114 4.284 4.170 0.001 0.000 0.292 4 I C 0.603 176.674 176.117 -0.078 0.000 1.046 4 I CA -0.407 60.722 61.300 -0.284 0.000 1.282 4 I CB 0.488 38.279 38.000 -0.350 0.000 1.409 4 I HN 0.236 nan 8.210 nan 0.000 0.484 5 K N 6.732 127.066 120.400 -0.110 0.000 2.284 5 K HA 0.408 4.729 4.320 0.001 0.000 0.287 5 K C -1.070 175.520 176.600 -0.017 0.000 1.081 5 K CA -0.383 55.886 56.287 -0.029 0.000 0.910 5 K CB 0.773 33.253 32.500 -0.033 0.000 1.088 5 K HN 0.396 nan 8.250 nan 0.000 0.478 6 V N 6.378 126.306 119.914 0.023 0.000 2.370 6 V HA 0.297 4.417 4.120 0.001 0.000 0.283 6 V C -0.082 176.010 176.094 -0.003 0.000 1.023 6 V CA -0.741 61.565 62.300 0.010 0.000 0.857 6 V CB 1.335 33.141 31.823 -0.027 0.000 0.985 6 V HN 0.853 nan 8.190 nan 0.000 0.443 7 M N 4.459 124.061 119.600 0.003 0.000 2.066 7 M HA 0.459 4.940 4.480 0.001 0.000 0.340 7 M C -0.477 175.820 176.300 -0.005 0.000 1.053 7 M CA 0.097 55.390 55.300 -0.012 0.000 0.983 7 M CB 0.970 33.561 32.600 -0.014 0.000 1.520 7 M HN 0.620 nan 8.290 nan 0.000 0.428 8 S N 6.453 122.145 115.700 -0.014 0.000 2.429 8 S HA 0.579 5.049 4.470 0.001 0.000 0.302 8 S C -0.423 174.141 174.600 -0.061 0.000 1.115 8 S CA -0.632 57.588 58.200 0.032 0.000 1.095 8 S CB 0.626 63.895 63.200 0.115 0.000 0.987 8 S HN 0.671 nan 8.310 nan 0.000 0.474 9 I N 4.806 125.370 120.570 -0.010 0.000 2.354 9 I HA 0.528 4.698 4.170 0.001 0.000 0.292 9 I C -0.959 175.173 176.117 0.025 0.000 0.989 9 I CA -0.771 60.463 61.300 -0.111 0.000 1.188 9 I CB 0.922 38.895 38.000 -0.046 0.000 1.342 9 I HN 0.575 nan 8.210 nan 0.000 0.457 10 F N 2.366 122.298 119.950 -0.030 0.000 2.581 10 F HA 0.758 5.285 4.527 0.001 0.000 0.311 10 F C 0.382 176.159 175.800 -0.040 0.000 1.113 10 F CA -0.920 57.054 58.000 -0.044 0.000 0.935 10 F CB 1.470 40.416 39.000 -0.090 0.000 1.232 10 F HN 0.368 nan 8.300 nan 0.000 0.445 11 G N 0.312 109.199 108.800 0.145 0.000 3.274 11 G HA2 0.421 4.381 3.960 0.001 0.000 0.250 11 G HA3 0.421 4.381 3.960 0.001 0.000 0.250 11 G C -0.292 174.646 174.900 0.063 0.000 1.024 11 G CA 0.389 45.531 45.100 0.069 0.000 0.840 11 G HN 0.947 nan 8.290 nan 0.000 0.522 12 T N -4.060 110.535 114.554 0.068 0.000 2.865 12 T HA 0.461 4.812 4.350 0.001 0.000 0.294 12 T C 0.817 175.513 174.700 -0.007 0.000 1.119 12 T CA -0.688 61.423 62.100 0.019 0.000 1.007 12 T CB 2.641 71.507 68.868 -0.005 0.000 1.225 12 T HN -0.071 nan 8.240 nan 0.000 0.515 13 R N 0.412 120.893 120.500 -0.031 0.000 2.073 13 R HA 0.022 4.363 4.340 0.001 0.000 0.234 13 R C -0.944 175.288 176.300 -0.114 0.000 1.134 13 R CA 1.444 57.509 56.100 -0.059 0.000 0.952 13 R CB -1.392 28.878 30.300 -0.050 0.000 0.850 13 R HN 0.494 nan 8.270 nan 0.000 0.433 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C 0.470 177.621 177.300 -0.249 0.000 1.150 14 P CA 1.380 64.391 63.100 -0.148 0.000 0.837 14 P CB -0.018 31.614 31.700 -0.114 0.000 0.786 15 E N -0.477 119.571 120.200 -0.252 0.000 2.110 15 E HA -0.152 4.199 4.350 0.001 0.000 0.193 15 E C 2.096 178.392 176.600 -0.507 0.000 0.988 15 E CA 1.124 57.285 56.400 -0.400 0.000 0.804 15 E CB -0.524 29.077 29.700 -0.164 0.000 0.745 15 E HN 0.135 nan 8.360 nan 0.000 0.458 16 A N 1.314 123.864 122.820 -0.449 0.000 1.908 16 A HA -0.203 4.117 4.320 0.001 0.000 0.218 16 A C 2.161 179.295 177.584 -0.749 0.000 1.181 16 A CA 1.231 52.805 52.037 -0.771 0.000 0.627 16 A CB -0.618 18.168 19.000 -0.358 0.000 0.818 16 A HN 0.158 nan 8.150 nan 0.000 0.445 17 I N -0.879 119.413 120.570 -0.464 0.000 2.315 17 I HA -0.233 3.937 4.170 0.001 0.000 0.248 17 I C 2.331 178.201 176.117 -0.412 0.000 1.117 17 I CA 1.489 62.564 61.300 -0.374 0.000 1.404 17 I CB -0.209 37.722 38.000 -0.114 0.000 1.071 17 I HN 0.298 nan 8.210 nan 0.000 0.419 18 K N -0.209 119.945 120.400 -0.409 0.000 2.305 18 K HA 0.026 4.347 4.320 0.001 0.000 0.199 18 K C 1.929 178.314 176.600 -0.358 0.000 1.047 18 K CA 0.849 56.932 56.287 -0.340 0.000 0.976 18 K CB 0.154 32.433 32.500 -0.369 0.000 0.765 18 K HN 0.208 nan 8.250 nan 0.000 0.474 19 M N -0.252 119.035 119.600 -0.522 0.000 2.486 19 M HA 0.124 4.605 4.480 0.001 0.000 0.264 19 M C 2.274 178.263 176.300 -0.518 0.000 1.125 19 M CA 0.569 55.607 55.300 -0.437 0.000 1.144 19 M CB -0.504 31.849 32.600 -0.411 0.000 1.353 19 M HN 0.051 nan 8.290 nan 0.000 0.466 20 A N 1.859 124.192 122.820 -0.812 0.000 1.884 20 A HA -0.149 4.171 4.320 0.001 0.000 0.219 20 A C -0.398 176.888 177.584 -0.497 0.000 1.197 20 A CA 1.879 53.391 52.037 -0.875 0.000 0.637 20 A CB -2.153 15.711 19.000 -1.892 0.000 0.827 20 A HN 0.292 nan 8.150 nan 0.000 0.450 21 P HA -0.138 nan 4.420 nan 0.000 0.216 21 P C 1.581 178.820 177.300 -0.103 0.000 1.150 21 P CA 0.859 63.912 63.100 -0.079 0.000 0.837 21 P CB -0.080 31.579 31.700 -0.069 0.000 0.786 22 L N -0.680 120.445 121.223 -0.164 0.000 2.056 22 L HA -0.105 4.235 4.340 0.001 0.000 0.207 22 L C 2.217 178.998 176.870 -0.148 0.000 1.078 22 L CA 1.714 56.455 54.840 -0.165 0.000 0.749 22 L CB -1.155 40.797 42.059 -0.178 0.000 0.901 22 L HN -0.196 nan 8.230 nan 0.000 0.433 23 V N -0.477 119.364 119.914 -0.121 0.000 2.343 23 V HA -0.312 3.808 4.120 0.001 0.000 0.247 23 V C 2.563 178.633 176.094 -0.041 0.000 1.051 23 V CA 1.884 64.144 62.300 -0.065 0.000 1.036 23 V CB -0.566 31.253 31.823 -0.007 0.000 0.654 23 V HN 0.397 nan 8.190 nan 0.000 0.451 24 L N 0.115 121.332 121.223 -0.011 0.000 2.012 24 L HA -0.233 4.108 4.340 0.001 0.000 0.210 24 L C 2.797 179.670 176.870 0.005 0.000 1.073 24 L CA 1.835 56.697 54.840 0.037 0.000 0.748 24 L CB -0.919 41.201 42.059 0.101 0.000 0.891 24 L HN 0.389 nan 8.230 nan 0.000 0.431 25 A N 0.098 122.900 122.820 -0.030 0.000 1.917 25 A HA -0.213 4.108 4.320 0.001 0.000 0.219 25 A C 2.244 179.787 177.584 -0.069 0.000 1.182 25 A CA 1.683 53.695 52.037 -0.041 0.000 0.633 25 A CB -0.774 18.180 19.000 -0.077 0.000 0.819 25 A HN 0.384 nan 8.150 nan 0.000 0.448 26 L N -0.837 120.291 121.223 -0.158 0.000 2.046 26 L HA -0.192 4.149 4.340 0.001 0.000 0.208 26 L C 2.461 179.334 176.870 0.006 0.000 1.077 26 L CA 1.612 56.322 54.840 -0.217 0.000 0.747 26 L CB -0.520 41.361 42.059 -0.297 0.000 0.896 26 L HN 0.463 nan 8.230 nan 0.000 0.432 27 E N -0.065 120.141 120.200 0.010 0.000 2.347 27 E HA -0.161 4.190 4.350 0.001 0.000 0.196 27 E C 1.799 178.436 176.600 0.060 0.000 1.008 27 E CA 0.515 56.942 56.400 0.046 0.000 0.852 27 E CB 0.107 29.830 29.700 0.039 0.000 0.783 27 E HN 0.446 nan 8.360 nan 0.000 0.505 28 K N 0.704 121.140 120.400 0.061 0.000 2.418 28 K HA -0.017 4.304 4.320 0.001 0.000 0.195 28 K C 0.857 177.512 176.600 0.090 0.000 1.035 28 K CA 0.470 56.797 56.287 0.067 0.000 1.003 28 K CB 0.314 32.851 32.500 0.061 0.000 0.793 28 K HN -0.025 nan 8.250 nan 0.000 0.494 29 E N 1.178 121.463 120.200 0.141 0.000 3.786 29 E HA 0.095 4.446 4.350 0.001 0.000 0.215 29 E C -2.121 174.583 176.600 0.174 0.000 1.188 29 E CA -1.682 54.821 56.400 0.171 0.000 1.248 29 E CB 0.731 30.590 29.700 0.265 0.000 1.260 29 E HN -0.061 nan 8.360 nan 0.000 0.426 30 P HA -0.167 nan 4.420 nan 0.000 0.226 30 P C 0.956 178.274 177.300 0.030 0.000 1.153 30 P CA 0.774 63.922 63.100 0.080 0.000 0.777 30 P CB 0.298 32.031 31.700 0.054 0.000 0.794 31 E N -0.086 120.119 120.200 0.007 0.000 2.347 31 E HA -0.067 4.283 4.350 0.001 0.000 0.196 31 E C 0.859 177.405 176.600 -0.090 0.000 1.008 31 E CA 1.253 57.635 56.400 -0.030 0.000 0.852 31 E CB -1.117 28.567 29.700 -0.026 0.000 0.783 31 E HN 0.167 nan 8.360 nan 0.000 0.505 32 T N -0.495 113.969 114.554 -0.151 0.000 3.056 32 T HA 0.213 4.564 4.350 0.001 0.000 0.243 32 T C 0.031 174.439 174.700 -0.487 0.000 0.995 32 T CA 0.079 61.944 62.100 -0.391 0.000 1.091 32 T CB 0.054 68.513 68.868 -0.681 0.000 0.990 32 T HN 0.002 nan 8.240 nan 0.000 0.464 33 F N 1.498 121.429 119.950 -0.031 0.000 2.507 33 F HA 0.601 5.128 4.527 0.001 0.000 0.327 33 F C 0.202 175.979 175.800 -0.039 0.000 1.068 33 F CA -1.530 56.443 58.000 -0.046 0.000 0.965 33 F CB 1.373 40.351 39.000 -0.036 0.000 1.192 33 F HN -0.108 nan 8.300 nan 0.000 0.476 34 E N 0.997 121.300 120.200 0.172 0.000 2.155 34 E HA 0.364 4.714 4.350 0.001 0.000 0.264 34 E C -1.358 175.285 176.600 0.071 0.000 0.886 34 E CA -0.416 56.033 56.400 0.081 0.000 0.752 34 E CB 1.437 31.155 29.700 0.030 0.000 1.133 34 E HN 0.513 nan 8.360 nan 0.000 0.414 35 S N 3.258 118.987 115.700 0.047 0.000 2.429 35 S HA 0.357 4.828 4.470 0.001 0.000 0.302 35 S C -0.809 173.794 174.600 0.005 0.000 1.115 35 S CA -0.374 57.836 58.200 0.016 0.000 1.095 35 S CB 1.028 64.232 63.200 0.007 0.000 0.987 35 S HN 0.477 nan 8.310 nan 0.000 0.474 36 T N 4.922 119.470 114.554 -0.009 0.000 2.791 36 T HA 0.417 4.767 4.350 0.001 0.000 0.288 36 T C -0.657 174.014 174.700 -0.049 0.000 0.999 36 T CA -0.444 61.642 62.100 -0.024 0.000 0.952 36 T CB 1.121 69.973 68.868 -0.027 0.000 0.938 36 T HN 0.434 nan 8.240 nan 0.000 0.444 37 V N 4.598 124.473 119.914 -0.066 0.000 2.370 37 V HA 0.451 4.572 4.120 0.001 0.000 0.279 37 V C -0.112 175.849 176.094 -0.221 0.000 1.029 37 V CA -0.629 61.584 62.300 -0.146 0.000 0.870 37 V CB 1.566 33.338 31.823 -0.085 0.000 0.984 37 V HN 0.681 nan 8.190 nan 0.000 0.451 38 V N 6.777 126.497 119.914 -0.323 0.000 2.409 38 V HA 0.505 4.625 4.120 0.001 0.000 0.291 38 V C -0.102 175.739 176.094 -0.422 0.000 1.020 38 V CA -0.444 61.688 62.300 -0.280 0.000 0.848 38 V CB 1.715 33.429 31.823 -0.182 0.000 0.990 38 V HN 0.653 nan 8.190 nan 0.000 0.430 39 I N 4.407 124.788 120.570 -0.316 0.000 2.392 39 I HA 0.514 4.685 4.170 0.001 0.000 0.295 39 I C 0.339 176.367 176.117 -0.148 0.000 0.985 39 I CA -0.157 60.975 61.300 -0.279 0.000 1.221 39 I CB 2.050 39.946 38.000 -0.173 0.000 1.366 39 I HN 0.752 nan 8.210 nan 0.000 0.467 40 T N 2.084 116.574 114.554 -0.107 0.000 3.734 40 T HA 0.652 5.003 4.350 0.001 0.000 0.238 40 T C -0.249 174.438 174.700 -0.021 0.000 1.205 40 T CA -0.658 61.409 62.100 -0.055 0.000 1.606 40 T CB 0.485 69.323 68.868 -0.050 0.000 0.832 40 T HN 0.599 nan 8.240 nan 0.000 0.655 48 D N 2.067 122.498 120.400 0.051 0.000 2.310 48 D HA -0.132 4.508 4.640 0.001 0.000 0.212 48 D C 2.084 178.421 176.300 0.062 0.000 0.965 48 D CA 1.728 55.762 54.000 0.057 0.000 0.879 48 D CB 0.236 41.061 40.800 0.043 0.000 0.921 48 D HN 0.820 nan 8.370 nan 0.000 0.510 49 Q N 0.180 120.014 119.800 0.056 0.000 2.123 49 Q HA -0.061 4.280 4.340 0.001 0.000 0.199 49 Q C 2.008 178.061 176.000 0.089 0.000 0.966 49 Q CA 0.988 56.829 55.803 0.063 0.000 0.845 49 Q CB -0.365 28.404 28.738 0.052 0.000 0.907 49 Q HN 0.059 nan 8.270 nan 0.000 0.439 50 V N 1.672 121.641 119.914 0.091 0.000 2.358 50 V HA -0.217 3.904 4.120 0.001 0.000 0.246 50 V C 2.342 178.561 176.094 0.208 0.000 1.047 50 V CA 1.417 63.803 62.300 0.143 0.000 1.035 50 V CB -0.525 31.324 31.823 0.043 0.000 0.658 50 V HN 0.340 nan 8.190 nan 0.000 0.452 51 L N -0.144 121.158 121.223 0.132 0.000 2.141 51 L HA -0.176 4.165 4.340 0.001 0.000 0.209 51 L C 2.559 179.524 176.870 0.158 0.000 1.094 51 L CA 1.748 56.676 54.840 0.146 0.000 0.763 51 L CB -0.527 41.608 42.059 0.128 0.000 0.908 51 L HN 0.428 nan 8.230 nan 0.000 0.437 52 E N 0.662 120.935 120.200 0.121 0.000 2.106 52 E HA -0.212 4.139 4.350 0.001 0.000 0.192 52 E C 2.309 178.959 176.600 0.084 0.000 0.984 52 E CA 0.904 57.358 56.400 0.089 0.000 0.806 52 E CB 0.205 29.944 29.700 0.066 0.000 0.750 52 E HN 0.343 nan 8.360 nan 0.000 0.458 53 I N 0.332 120.963 120.570 0.102 0.000 2.226 53 I HA -0.236 3.934 4.170 0.001 0.000 0.245 53 I C 1.715 177.775 176.117 -0.094 0.000 1.100 53 I CA 1.407 62.708 61.300 0.002 0.000 1.374 53 I CB -0.830 37.162 38.000 -0.014 0.000 1.057 53 I HN 0.164 nan 8.210 nan 0.000 0.413 54 F N 0.579 120.526 119.950 -0.005 0.000 2.797 54 F HA 0.023 4.550 4.527 0.001 0.000 0.302 54 F C 0.640 176.439 175.800 -0.001 0.000 1.130 54 F CA 0.061 58.053 58.000 -0.014 0.000 1.387 54 F CB -0.261 38.716 39.000 -0.038 0.000 1.107 54 F HN 0.076 nan 8.300 nan 0.000 0.577 55 D N 1.864 122.349 120.400 0.141 0.000 2.812 55 D HA -0.236 4.405 4.640 0.001 0.000 0.237 55 D C -0.496 175.868 176.300 0.107 0.000 1.162 55 D CA 0.499 54.556 54.000 0.094 0.000 0.740 55 D CB -1.114 39.719 40.800 0.055 0.000 1.000 55 D HN 0.273 nan 8.370 nan 0.000 0.416 56 I N 2.142 122.786 120.570 0.124 0.000 2.382 56 I HA 0.163 4.334 4.170 0.001 0.000 0.285 56 I C 0.390 176.561 176.117 0.090 0.000 1.007 56 I CA -0.973 60.393 61.300 0.111 0.000 1.142 56 I CB 1.346 39.426 38.000 0.134 0.000 1.289 56 I HN -0.224 nan 8.210 nan 0.000 0.453 57 K N 7.779 128.217 120.400 0.065 0.000 2.285 57 K HA 0.369 4.690 4.320 0.001 0.000 0.286 57 K C -2.366 174.255 176.600 0.035 0.000 1.072 57 K CA -1.795 54.519 56.287 0.045 0.000 0.913 57 K CB 0.648 33.167 32.500 0.031 0.000 1.067 57 K HN 0.275 nan 8.250 nan 0.000 0.479 58 P HA 0.172 nan 4.420 nan 0.000 0.276 58 P C -0.484 176.799 177.300 -0.029 0.000 1.230 58 P CA -0.191 62.900 63.100 -0.015 0.000 0.776 58 P CB 0.944 32.626 31.700 -0.030 0.000 0.888 59 D N 1.596 121.968 120.400 -0.047 0.000 2.162 59 D HA 0.097 4.737 4.640 0.001 0.000 0.205 59 D C 0.530 176.802 176.300 -0.046 0.000 0.964 59 D CA 1.202 55.179 54.000 -0.038 0.000 0.847 59 D CB 0.046 40.825 40.800 -0.036 0.000 0.988 59 D HN 0.358 nan 8.370 nan 0.000 0.480 60 I N 0.303 120.831 120.570 -0.070 0.000 2.582 60 I HA 0.247 4.418 4.170 0.001 0.000 0.292 60 I C -1.262 174.806 176.117 -0.083 0.000 1.066 60 I CA -0.855 60.405 61.300 -0.066 0.000 1.053 60 I CB 2.434 40.395 38.000 -0.065 0.000 1.241 60 I HN -0.230 nan 8.210 nan 0.000 0.421 61 D N 7.521 127.884 120.400 -0.061 0.000 2.440 61 D HA 0.382 5.022 4.640 0.001 0.000 0.252 61 D C -1.050 175.222 176.300 -0.046 0.000 1.180 61 D CA -0.278 53.687 54.000 -0.059 0.000 0.894 61 D CB 1.168 41.944 40.800 -0.040 0.000 1.111 61 D HN 0.336 nan 8.370 nan 0.000 0.544 62 L N 2.837 124.029 121.223 -0.052 0.000 2.265 62 L HA 0.274 4.614 4.340 0.001 0.000 0.288 62 L C 0.425 177.278 176.870 -0.028 0.000 1.058 62 L CA -0.673 54.145 54.840 -0.038 0.000 0.809 62 L CB 1.118 43.153 42.059 -0.041 0.000 1.179 62 L HN 0.271 nan 8.230 nan 0.000 0.429 63 D N 4.708 125.096 120.400 -0.019 0.000 2.558 63 D HA 0.247 4.887 4.640 0.001 0.000 0.221 63 D C -0.350 175.945 176.300 -0.009 0.000 1.143 63 D CA -0.489 53.503 54.000 -0.012 0.000 1.010 63 D CB 0.097 40.892 40.800 -0.009 0.000 1.068 63 D HN 0.299 nan 8.370 nan 0.000 0.511 64 I N 0.317 120.882 120.570 -0.009 0.000 2.342 64 I HA 0.452 4.623 4.170 0.001 0.000 0.291 64 I C -0.078 176.039 176.117 0.001 0.000 1.010 64 I CA -0.889 60.409 61.300 -0.004 0.000 1.308 64 I CB 1.104 39.100 38.000 -0.006 0.000 1.400 64 I HN 0.082 nan 8.210 nan 0.000 0.488 68 G N 1.073 109.883 108.800 0.015 0.000 4.178 68 G HA2 0.223 4.183 3.960 0.001 0.000 0.287 68 G HA3 0.223 4.183 3.960 0.001 0.000 0.287 68 G C -0.669 174.244 174.900 0.020 0.000 1.293 68 G CA -0.304 44.807 45.100 0.018 0.000 1.393 68 G HN 0.140 nan 8.290 nan 0.000 0.623 69 Q N 0.877 120.691 119.800 0.023 0.000 2.274 69 Q HA 0.363 4.703 4.340 0.001 0.000 0.260 69 Q C 0.671 176.691 176.000 0.034 0.000 0.974 69 Q CA -0.413 55.406 55.803 0.026 0.000 0.876 69 Q CB 1.769 30.522 28.738 0.024 0.000 1.297 69 Q HN 0.428 nan 8.270 nan 0.000 0.446 70 T N -1.719 112.858 114.554 0.038 0.000 2.726 70 T HA 0.128 4.479 4.350 0.001 0.000 0.294 70 T C 1.170 175.903 174.700 0.056 0.000 1.013 70 T CA -0.605 61.525 62.100 0.050 0.000 0.996 70 T CB 0.508 69.406 68.868 0.051 0.000 1.016 70 T HN 0.400 nan 8.240 nan 0.000 0.529 71 L N 1.303 122.569 121.223 0.072 0.000 2.093 71 L HA 0.167 4.507 4.340 0.001 0.000 0.208 71 L C 2.784 179.698 176.870 0.073 0.000 1.085 71 L CA 2.193 57.075 54.840 0.071 0.000 0.755 71 L CB -1.707 40.408 42.059 0.093 0.000 0.904 71 L HN 0.938 nan 8.230 nan 0.000 0.435 72 A N -0.889 121.977 122.820 0.078 0.000 1.933 72 A HA -0.221 4.099 4.320 0.001 0.000 0.218 72 A C 2.174 179.796 177.584 0.064 0.000 1.175 72 A CA 1.835 53.919 52.037 0.078 0.000 0.628 72 A CB -0.518 18.525 19.000 0.073 0.000 0.814 72 A HN 0.589 nan 8.150 nan 0.000 0.444 73 E N -0.394 119.837 120.200 0.052 0.000 2.107 73 E HA -0.067 4.284 4.350 0.001 0.000 0.191 73 E C 1.865 178.487 176.600 0.036 0.000 0.982 73 E CA 0.959 57.383 56.400 0.040 0.000 0.809 73 E CB -0.233 29.487 29.700 0.034 0.000 0.756 73 E HN 0.686 nan 8.360 nan 0.000 0.459 74 I N 1.037 121.631 120.570 0.039 0.000 2.179 74 I HA -0.267 3.904 4.170 0.001 0.000 0.242 74 I C 2.341 178.479 176.117 0.035 0.000 1.088 74 I CA 1.178 62.498 61.300 0.033 0.000 1.357 74 I CB -0.416 37.605 38.000 0.035 0.000 1.051 74 I HN 0.120 nan 8.210 nan 0.000 0.409 75 T N 0.402 114.988 114.554 0.053 0.000 2.708 75 T HA -0.177 4.173 4.350 0.001 0.000 0.266 75 T C 2.106 176.823 174.700 0.028 0.000 1.037 75 T CA 1.941 64.076 62.100 0.059 0.000 1.146 75 T CB -0.386 68.555 68.868 0.122 0.000 0.865 75 T HN 0.540 nan 8.240 nan 0.000 0.435 76 S N 2.074 117.798 115.700 0.040 0.000 2.368 76 S HA -0.116 4.355 4.470 0.001 0.000 0.225 76 S C 2.086 176.697 174.600 0.017 0.000 1.030 76 S CA 0.766 58.985 58.200 0.032 0.000 0.999 76 S CB -0.438 62.785 63.200 0.039 0.000 0.844 76 S HN 0.416 nan 8.310 nan 0.000 0.459 77 R N 0.597 121.106 120.500 0.015 0.000 2.081 77 R HA -0.003 4.337 4.340 0.001 0.000 0.235 77 R C 2.374 178.672 176.300 -0.003 0.000 1.131 77 R CA 1.540 57.644 56.100 0.007 0.000 0.960 77 R CB -0.809 29.495 30.300 0.008 0.000 0.856 77 R HN 0.364 nan 8.270 nan 0.000 0.436 78 V N 1.323 121.233 119.914 -0.008 0.000 2.358 78 V HA -0.250 3.870 4.120 0.001 0.000 0.246 78 V C 2.366 178.438 176.094 -0.036 0.000 1.047 78 V CA 1.702 63.989 62.300 -0.023 0.000 1.035 78 V CB -0.391 31.418 31.823 -0.023 0.000 0.658 78 V HN 0.373 nan 8.190 nan 0.000 0.452 79 M N 0.232 119.808 119.600 -0.040 0.000 2.099 79 M HA -0.163 4.317 4.480 0.001 0.000 0.262 79 M C 2.098 178.398 176.300 -0.001 0.000 1.067 79 M CA 1.894 57.167 55.300 -0.045 0.000 1.124 79 M CB -0.301 32.274 32.600 -0.043 0.000 1.353 79 M HN 0.355 nan 8.290 nan 0.000 0.410 80 N N 0.434 119.139 118.700 0.008 0.000 2.188 80 N HA -0.061 4.680 4.740 0.001 0.000 0.184 80 N C 1.712 177.222 175.510 0.000 0.000 1.018 80 N CA 1.540 54.597 53.050 0.012 0.000 0.858 80 N CB -0.620 37.873 38.487 0.010 0.000 0.989 80 N HN 0.550 nan 8.380 nan 0.000 0.426 81 G N 2.084 110.879 108.800 -0.009 0.000 2.414 81 G HA2 -0.144 3.816 3.960 0.001 0.000 0.215 81 G HA3 -0.144 3.816 3.960 0.001 0.000 0.215 81 G C 1.471 176.359 174.900 -0.021 0.000 1.188 81 G CA 0.293 45.383 45.100 -0.016 0.000 0.783 81 G HN 0.139 nan 8.290 nan 0.000 0.537 82 I N 1.664 122.218 120.570 -0.027 0.000 2.286 82 I HA -0.133 4.037 4.170 0.001 0.000 0.248 82 I C 2.369 178.476 176.117 -0.017 0.000 1.115 82 I CA 1.132 62.413 61.300 -0.032 0.000 1.392 82 I CB -1.303 36.670 38.000 -0.046 0.000 1.065 82 I HN 0.206 nan 8.210 nan 0.000 0.418 83 N N 1.267 119.967 118.700 -0.002 0.000 2.061 83 N HA -0.281 4.460 4.740 0.001 0.000 0.193 83 N C 1.913 177.425 175.510 0.004 0.000 1.030 83 N CA 1.999 55.060 53.050 0.018 0.000 0.856 83 N CB -0.120 38.392 38.487 0.042 0.000 1.023 83 N HN 0.403 nan 8.380 nan 0.000 0.424 84 E N -0.678 119.520 120.200 -0.003 0.000 2.072 84 E HA -0.126 4.225 4.350 0.001 0.000 0.191 84 E C 1.813 178.405 176.600 -0.013 0.000 0.985 84 E CA 1.118 57.513 56.400 -0.009 0.000 0.801 84 E CB 0.037 29.731 29.700 -0.010 0.000 0.750 84 E HN 0.221 nan 8.360 nan 0.000 0.452 85 V N 1.267 121.170 119.914 -0.018 0.000 2.343 85 V HA -0.268 3.852 4.120 0.001 0.000 0.247 85 V C 2.352 178.434 176.094 -0.019 0.000 1.051 85 V CA 1.641 63.927 62.300 -0.023 0.000 1.036 85 V CB -0.377 31.426 31.823 -0.034 0.000 0.654 85 V HN 0.341 nan 8.190 nan 0.000 0.451 86 I N 0.389 120.950 120.570 -0.015 0.000 2.202 86 I HA -0.218 3.952 4.170 0.001 0.000 0.242 86 I C 2.706 178.820 176.117 -0.006 0.000 1.091 86 I CA 1.413 62.708 61.300 -0.009 0.000 1.368 86 I CB -0.646 37.351 38.000 -0.005 0.000 1.058 86 I HN 0.283 nan 8.210 nan 0.000 0.410 87 A N 0.826 123.643 122.820 -0.005 0.000 1.917 87 A HA -0.232 4.089 4.320 0.001 0.000 0.219 87 A C 2.494 180.074 177.584 -0.007 0.000 1.182 87 A CA 2.244 54.277 52.037 -0.006 0.000 0.633 87 A CB -0.813 18.183 19.000 -0.008 0.000 0.819 87 A HN 0.465 nan 8.150 nan 0.000 0.448 88 A N -0.806 122.009 122.820 -0.009 0.000 1.855 88 A HA -0.044 4.277 4.320 0.001 0.000 0.213 88 A C 1.939 179.517 177.584 -0.010 0.000 1.195 88 A CA 1.388 53.419 52.037 -0.010 0.000 0.610 88 A CB -0.408 18.585 19.000 -0.012 0.000 0.837 88 A HN 0.409 nan 8.150 nan 0.000 0.444 89 E N -0.341 119.852 120.200 -0.011 0.000 2.150 89 E HA -0.159 4.192 4.350 0.001 0.000 0.193 89 E C 0.166 176.761 176.600 -0.008 0.000 0.985 89 E CA 0.789 57.182 56.400 -0.011 0.000 0.814 89 E CB -0.402 29.289 29.700 -0.016 0.000 0.752 89 E HN 0.560 nan 8.360 nan 0.000 0.466 90 N N 0.729 119.426 118.700 -0.004 0.000 2.688 90 N HA -0.110 4.630 4.740 0.001 0.000 0.258 90 N C -2.576 172.936 175.510 0.003 0.000 1.016 90 N CA 0.377 53.428 53.050 0.002 0.000 0.747 90 N CB -0.499 37.989 38.487 0.002 0.000 0.895 90 N HN 0.115 nan 8.380 nan 0.000 0.543 91 P HA 0.176 nan 4.420 nan 0.000 0.274 91 P C 0.167 177.478 177.300 0.019 0.000 1.237 91 P CA -0.167 62.935 63.100 0.003 0.000 0.793 91 P CB 0.714 32.418 31.700 0.006 0.000 0.977 92 D N 0.282 120.678 120.400 -0.006 0.000 2.234 92 D HA 0.086 4.727 4.640 0.001 0.000 0.205 92 D C 0.779 177.171 176.300 0.154 0.000 0.962 92 D CA 1.196 55.211 54.000 0.025 0.000 0.855 92 D CB 0.418 41.079 40.800 -0.232 0.000 0.951 92 D HN 0.340 nan 8.370 nan 0.000 0.500 93 I N 0.096 120.728 120.570 0.104 0.000 2.775 93 I HA 0.176 4.347 4.170 0.001 0.000 0.295 93 I C -1.848 174.327 176.117 0.096 0.000 1.287 93 I CA -0.683 60.716 61.300 0.165 0.000 1.029 93 I CB 2.360 40.534 38.000 0.290 0.000 1.282 93 I HN -0.421 nan 8.210 nan 0.000 0.426 94 V N 7.274 127.241 119.914 0.089 0.000 2.495 94 V HA 0.501 4.622 4.120 0.001 0.000 0.298 94 V C -0.369 175.776 176.094 0.084 0.000 1.031 94 V CA -0.554 61.782 62.300 0.060 0.000 0.871 94 V CB 1.709 33.552 31.823 0.033 0.000 0.988 94 V HN 0.467 nan 8.190 nan 0.000 0.432 95 L N 5.744 127.018 121.223 0.085 0.000 2.305 95 L HA 0.739 5.080 4.340 0.001 0.000 0.284 95 L C -0.311 176.639 176.870 0.132 0.000 1.013 95 L CA -0.774 54.143 54.840 0.129 0.000 0.819 95 L CB 1.782 43.906 42.059 0.109 0.000 1.227 95 L HN 0.601 nan 8.230 nan 0.000 0.417 96 V N -0.989 119.023 119.914 0.163 0.000 2.815 96 V HA 0.580 4.700 4.120 0.001 0.000 0.314 96 V C -0.738 175.528 176.094 0.287 0.000 1.064 96 V CA -0.621 61.785 62.300 0.176 0.000 0.952 96 V CB 1.974 33.851 31.823 0.090 0.000 1.020 96 V HN 0.755 nan 8.190 nan 0.000 0.439 97 H N 1.275 120.453 119.070 0.180 0.000 2.524 97 H HA 0.593 5.150 4.556 0.001 0.000 0.353 97 H C 0.704 176.142 175.328 0.184 0.000 1.136 97 H CA 0.680 56.831 56.048 0.171 0.000 1.193 97 H CB 1.605 31.418 29.762 0.084 0.000 1.558 97 H HN 1.394 nan 8.280 nan 0.000 0.515 98 G N 4.412 113.009 108.800 -0.338 0.000 2.672 98 G HA2 -0.392 3.568 3.960 0.001 0.000 0.324 98 G HA3 -0.392 3.568 3.960 0.001 0.000 0.324 98 G C 0.287 175.303 174.900 0.195 0.000 1.286 98 G CA 1.164 46.210 45.100 -0.090 0.000 1.004 98 G HN 0.796 nan 8.290 nan 0.000 0.548 99 D N -0.208 120.266 120.400 0.123 0.000 2.535 99 D HA 0.336 4.976 4.640 0.001 0.000 0.229 99 D C 1.140 177.467 176.300 0.045 0.000 1.238 99 D CA 0.866 54.908 54.000 0.069 0.000 0.824 99 D CB -0.437 40.371 40.800 0.013 0.000 1.045 99 D HN 0.838 nan 8.370 nan 0.000 0.500 100 T N -3.552 111.053 114.554 0.085 0.000 2.813 100 T HA 0.179 4.530 4.350 0.001 0.000 0.297 100 T C 1.343 176.083 174.700 0.067 0.000 1.036 100 T CA -0.237 61.899 62.100 0.059 0.000 1.044 100 T CB 1.361 70.273 68.868 0.074 0.000 0.993 100 T HN -0.094 nan 8.240 nan 0.000 0.535 101 T N 1.326 115.910 114.554 0.049 0.000 2.867 101 T HA -0.110 4.241 4.350 0.001 0.000 0.268 101 T C 2.355 177.125 174.700 0.117 0.000 1.057 101 T CA 1.825 63.983 62.100 0.096 0.000 1.136 101 T CB -0.854 68.045 68.868 0.051 0.000 0.874 101 T HN 0.968 nan 8.240 nan 0.000 0.466 102 T N 0.514 115.109 114.554 0.068 0.000 2.746 102 T HA -0.097 4.254 4.350 0.001 0.000 0.267 102 T C 2.274 176.995 174.700 0.035 0.000 1.039 102 T CA 1.544 63.667 62.100 0.039 0.000 1.142 102 T CB -0.647 68.241 68.868 0.033 0.000 0.866 102 T HN 0.245 nan 8.240 nan 0.000 0.444 103 S N 1.270 117.015 115.700 0.075 0.000 2.368 103 S HA 0.034 4.504 4.470 0.001 0.000 0.225 103 S C 1.480 176.104 174.600 0.040 0.000 1.030 103 S CA 1.189 59.432 58.200 0.072 0.000 0.999 103 S CB -0.626 62.648 63.200 0.124 0.000 0.844 103 S HN 0.595 nan 8.310 nan 0.000 0.459 104 F N 2.779 122.688 119.950 -0.068 0.000 2.102 104 F HA -0.022 4.505 4.527 0.001 0.000 0.298 104 F C 2.269 178.016 175.800 -0.089 0.000 1.105 104 F CA 1.033 58.971 58.000 -0.103 0.000 1.239 104 F CB -0.974 37.966 39.000 -0.099 0.000 0.991 104 F HN 0.154 nan 8.300 nan 0.000 0.474 105 A N 0.787 123.354 122.820 -0.422 0.000 1.902 105 A HA -0.035 4.286 4.320 0.001 0.000 0.217 105 A C 2.441 179.821 177.584 -0.340 0.000 1.181 105 A CA 1.957 53.689 52.037 -0.508 0.000 0.623 105 A CB -1.630 17.252 19.000 -0.196 0.000 0.818 105 A HN 0.574 nan 8.150 nan 0.000 0.443 106 A N -0.604 122.100 122.820 -0.193 0.000 1.969 106 A HA 0.183 4.503 4.320 0.001 0.000 0.218 106 A C 2.359 179.856 177.584 -0.145 0.000 1.169 106 A CA 1.762 53.722 52.037 -0.127 0.000 0.635 106 A CB -1.240 17.720 19.000 -0.066 0.000 0.810 106 A HN 0.689 nan 8.150 nan 0.000 0.445 107 G N -0.092 108.599 108.800 -0.180 0.000 2.421 107 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 107 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 107 G C 1.475 176.249 174.900 -0.211 0.000 1.171 107 G CA 1.179 46.182 45.100 -0.162 0.000 0.775 107 G HN 0.465 nan 8.290 nan 0.000 0.543 108 L N 1.395 122.382 121.223 -0.393 0.000 2.046 108 L HA 0.159 4.499 4.340 0.001 0.000 0.208 108 L C 3.030 179.630 176.870 -0.450 0.000 1.077 108 L CA 2.112 56.652 54.840 -0.500 0.000 0.747 108 L CB -0.678 40.941 42.059 -0.732 0.000 0.896 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 A N -1.843 120.819 122.820 -0.263 0.000 1.972 109 A HA -0.174 4.147 4.320 0.001 0.000 0.219 109 A C 2.243 179.807 177.584 -0.034 0.000 1.169 109 A CA 2.077 54.068 52.037 -0.076 0.000 0.635 109 A CB -1.086 17.892 19.000 -0.036 0.000 0.810 109 A HN 0.503 nan 8.150 nan 0.000 0.446 110 T N -0.751 113.771 114.554 -0.053 0.000 2.746 110 T HA -0.128 4.223 4.350 0.001 0.000 0.267 110 T C 1.601 176.317 174.700 0.026 0.000 1.039 110 T CA 1.614 63.710 62.100 -0.007 0.000 1.142 110 T CB -0.372 68.493 68.868 -0.005 0.000 0.866 110 T HN 0.537 nan 8.240 nan 0.000 0.444 111 F N 1.109 120.979 119.950 -0.133 0.000 2.113 111 F HA -0.088 4.440 4.527 0.001 0.000 0.297 111 F C 1.920 177.731 175.800 0.018 0.000 1.103 111 F CA 0.907 58.848 58.000 -0.098 0.000 1.248 111 F CB -0.566 38.321 39.000 -0.188 0.000 0.999 111 F HN 0.109 nan 8.300 nan 0.000 0.475 112 Y N 0.606 120.796 120.300 -0.183 0.000 2.256 112 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 112 Y C 2.319 178.071 175.900 -0.246 0.000 1.155 112 Y CA 1.166 59.101 58.100 -0.276 0.000 1.203 112 Y CB -1.214 37.192 38.460 -0.090 0.000 0.980 112 Y HN 0.206 nan 8.280 nan 0.000 0.530 113 Q N 0.309 120.109 119.800 -0.001 0.000 2.365 113 Q HA -0.025 4.316 4.340 0.001 0.000 0.203 113 Q C 0.047 176.015 176.000 -0.054 0.000 0.929 113 Q CA 0.179 55.968 55.803 -0.023 0.000 0.948 113 Q CB -0.195 28.545 28.738 0.003 0.000 1.043 113 Q HN 0.583 nan 8.270 nan 0.000 0.505 114 Q N 0.296 120.024 119.800 -0.121 0.000 2.435 114 Q HA -0.208 4.132 4.340 0.001 0.000 0.312 114 Q C -0.634 175.364 176.000 -0.002 0.000 1.333 114 Q CA 0.757 56.503 55.803 -0.095 0.000 0.883 114 Q CB -0.990 27.691 28.738 -0.095 0.000 1.170 114 Q HN 0.009 nan 8.270 nan 0.000 0.443 115 K N 0.361 120.774 120.400 0.022 0.000 2.156 115 K HA 0.522 4.842 4.320 0.001 0.000 0.250 115 K C -0.005 176.643 176.600 0.080 0.000 0.955 115 K CA -0.751 55.573 56.287 0.062 0.000 0.855 115 K CB 0.979 33.511 32.500 0.054 0.000 1.101 115 K HN 0.234 nan 8.250 nan 0.000 0.434 116 M N 2.594 122.261 119.600 0.112 0.000 2.239 116 M HA 0.156 4.636 4.480 0.001 0.000 0.348 116 M C -0.990 175.352 176.300 0.069 0.000 1.239 116 M CA -0.469 54.880 55.300 0.083 0.000 1.114 116 M CB 0.348 33.010 32.600 0.103 0.000 1.641 116 M HN 0.422 nan 8.290 nan 0.000 0.453 117 L N 5.454 126.689 121.223 0.020 0.000 2.305 117 L HA 0.739 5.080 4.340 0.001 0.000 0.284 117 L C -0.449 176.405 176.870 -0.027 0.000 1.013 117 L CA 0.069 54.913 54.840 0.006 0.000 0.819 117 L CB 1.565 43.611 42.059 -0.022 0.000 1.227 117 L HN 0.713 nan 8.230 nan 0.000 0.417 118 G N 2.811 111.651 108.800 0.066 0.000 2.415 118 G HA2 0.330 4.290 3.960 0.001 0.000 0.327 118 G HA3 0.330 4.290 3.960 0.001 0.000 0.327 118 G C -1.493 173.537 174.900 0.217 0.000 1.182 118 G CA -0.325 44.860 45.100 0.142 0.000 0.924 118 G HN 0.785 nan 8.290 nan 0.000 0.470 119 H N 2.497 121.552 119.070 -0.025 0.000 2.685 119 H HA 0.401 4.958 4.556 0.001 0.000 0.307 119 H C -0.680 174.779 175.328 0.219 0.000 1.017 119 H CA -0.644 55.427 56.048 0.038 0.000 1.237 119 H CB 1.359 31.074 29.762 -0.078 0.000 1.409 119 H HN 0.229 nan 8.280 nan 0.000 0.488 120 V N 5.459 125.511 119.914 0.231 0.000 2.530 120 V HA -0.016 4.104 4.120 0.001 0.000 0.282 120 V C 0.675 176.574 176.094 -0.325 0.000 1.048 120 V CA -0.006 62.351 62.300 0.095 0.000 0.997 120 V CB 0.977 32.863 31.823 0.106 0.000 0.987 120 V HN 1.028 nan 8.190 nan 0.000 0.477 121 E N 2.549 122.600 120.200 -0.248 0.000 2.266 121 E HA -0.177 4.173 4.350 0.001 0.000 0.209 121 E C -0.175 176.130 176.600 -0.491 0.000 1.286 121 E CA 0.364 56.564 56.400 -0.334 0.000 0.677 121 E CB -0.785 28.628 29.700 -0.478 0.000 1.173 121 E HN 1.019 nan 8.360 nan 0.000 0.384 122 A N 0.904 123.486 122.820 -0.396 0.000 2.301 122 A HA 0.689 5.010 4.320 0.001 0.000 0.312 122 A C 1.405 178.900 177.584 -0.148 0.000 1.182 122 A CA 0.518 52.304 52.037 -0.419 0.000 0.826 122 A CB 1.231 20.149 19.000 -0.138 0.000 1.134 122 A HN 1.332 nan 8.150 nan 0.000 0.501 123 G N 0.904 109.649 108.800 -0.092 0.000 2.157 123 G HA2 -0.166 3.795 3.960 0.001 0.000 0.239 123 G HA3 -0.166 3.795 3.960 0.001 0.000 0.239 123 G C 0.066 174.882 174.900 -0.140 0.000 0.982 123 G CA 0.121 45.165 45.100 -0.093 0.000 0.650 123 G HN 0.767 nan 8.290 nan 0.000 0.527 124 L N 0.751 121.890 121.223 -0.140 0.000 2.456 124 L HA 0.605 4.945 4.340 0.001 0.000 0.272 124 L C 0.755 177.451 176.870 -0.290 0.000 1.189 124 L CA -0.189 54.553 54.840 -0.163 0.000 0.846 124 L CB 0.520 42.511 42.059 -0.114 0.000 1.111 124 L HN 0.090 nan 8.230 nan 0.000 0.475 125 R N 0.606 120.860 120.500 -0.409 0.000 2.626 125 R HA 0.286 4.626 4.340 0.001 0.000 0.274 125 R C 0.208 176.139 176.300 -0.615 0.000 1.031 125 R CA -0.344 55.319 56.100 -0.728 0.000 0.898 125 R CB 1.864 31.181 30.300 -1.638 0.000 1.222 125 R HN 0.739 nan 8.270 nan 0.000 0.455 126 T N -3.737 110.538 114.554 -0.466 0.000 2.985 126 T HA 0.097 4.448 4.350 0.001 0.000 0.254 126 T C 0.456 175.131 174.700 -0.041 0.000 1.021 126 T CA -0.012 61.977 62.100 -0.183 0.000 0.957 126 T CB -0.022 68.808 68.868 -0.064 0.000 1.047 126 T HN 0.744 nan 8.240 nan 0.000 0.511 127 W N 0.963 122.253 121.300 -0.017 0.000 3.207 127 W HA -0.195 4.464 4.660 -0.001 0.000 0.291 127 W C 0.088 176.583 176.519 -0.039 0.000 1.105 127 W CA 0.174 57.501 57.345 -0.030 0.000 0.612 127 W CB -2.165 27.280 29.460 -0.025 0.000 2.140 127 W HN 0.353 nan 8.180 nan 0.000 1.420 128 N N 1.657 120.416 118.700 0.099 0.000 2.558 128 N HA 0.161 4.902 4.740 0.001 0.000 0.242 128 N C 1.259 176.760 175.510 -0.015 0.000 0.979 128 N CA 0.233 53.314 53.050 0.052 0.000 0.931 128 N CB 0.797 39.328 38.487 0.073 0.000 1.122 128 N HN 0.374 nan 8.380 nan 0.000 0.508 129 K N 2.266 122.595 120.400 -0.119 0.000 2.286 129 K HA -0.168 4.153 4.320 0.001 0.000 0.203 129 K C -0.047 176.473 176.600 -0.133 0.000 1.045 129 K CA 1.468 57.622 56.287 -0.221 0.000 0.935 129 K CB -0.153 32.107 32.500 -0.400 0.000 0.737 129 K HN 0.406 nan 8.250 nan 0.000 0.460 130 Y N 0.636 121.004 120.300 0.114 0.000 2.584 130 Y HA 0.326 4.876 4.550 0.001 0.000 0.254 130 Y C -0.058 175.920 175.900 0.131 0.000 1.177 130 Y CA -0.888 57.299 58.100 0.145 0.000 1.216 130 Y CB 1.007 39.481 38.460 0.024 0.000 1.172 130 Y HN 0.037 nan 8.280 nan 0.000 0.529 131 S N 2.081 117.908 115.700 0.211 0.000 2.536 131 S HA 0.366 4.836 4.470 0.001 0.000 0.246 131 S C -3.204 171.441 174.600 0.075 0.000 1.077 131 S CA -1.101 57.184 58.200 0.143 0.000 1.091 131 S CB 0.992 64.260 63.200 0.114 0.000 1.148 131 S HN -0.112 nan 8.310 nan 0.000 0.447 132 P HA 0.378 nan 4.420 nan 0.000 0.278 132 P C -1.088 176.295 177.300 0.138 0.000 1.238 132 P CA -0.468 62.687 63.100 0.091 0.000 0.794 132 P CB 0.497 32.219 31.700 0.038 0.000 0.955 133 F N 4.741 124.715 119.950 0.041 0.000 2.444 133 F HA 0.471 4.998 4.527 0.000 0.000 0.342 133 F C -1.850 173.968 175.800 0.030 0.000 1.121 133 F CA -2.667 55.365 58.000 0.054 0.000 0.997 133 F CB 2.021 41.080 39.000 0.098 0.000 1.130 133 F HN 0.166 nan 8.300 nan 0.000 0.454 134 P HA 0.164 nan 4.420 nan 0.000 0.263 134 P C 0.222 177.299 177.300 -0.371 0.000 1.448 134 P CA 0.263 62.818 63.100 -0.909 0.000 0.983 134 P CB 0.463 31.526 31.700 -1.061 0.000 1.481 135 E N 0.906 120.985 120.200 -0.202 0.000 2.085 135 E HA -0.221 4.130 4.350 0.001 0.000 0.194 135 E C 1.935 178.466 176.600 -0.116 0.000 0.994 135 E CA 1.332 57.659 56.400 -0.122 0.000 0.801 135 E CB -0.407 29.257 29.700 -0.061 0.000 0.743 135 E HN 0.284 nan 8.360 nan 0.000 0.453 136 E N 0.163 120.303 120.200 -0.100 0.000 2.051 136 E HA -0.201 4.149 4.350 0.001 0.000 0.192 136 E C 1.883 178.396 176.600 -0.144 0.000 0.991 136 E CA 1.288 57.618 56.400 -0.115 0.000 0.799 136 E CB -0.173 29.475 29.700 -0.086 0.000 0.748 136 E HN 0.183 nan 8.360 nan 0.000 0.449 137 M N 0.543 120.047 119.600 -0.161 0.000 2.175 137 M HA -0.070 4.411 4.480 0.001 0.000 0.264 137 M C 1.442 177.567 176.300 -0.291 0.000 1.063 137 M CA 1.411 56.585 55.300 -0.209 0.000 1.119 137 M CB -0.433 32.039 32.600 -0.213 0.000 1.377 137 M HN 0.064 nan 8.290 nan 0.000 0.415 138 N N 0.847 119.367 118.700 -0.300 0.000 2.036 138 N HA -0.203 4.538 4.740 0.001 0.000 0.195 138 N C 1.656 177.066 175.510 -0.167 0.000 1.037 138 N CA 2.055 54.928 53.050 -0.296 0.000 0.855 138 N CB -0.660 37.730 38.487 -0.163 0.000 1.033 138 N HN 0.592 nan 8.380 nan 0.000 0.423 139 R N 0.877 121.320 120.500 -0.095 0.000 2.148 139 R HA -0.007 4.333 4.340 0.001 0.000 0.227 139 R C 1.691 177.973 176.300 -0.031 0.000 1.103 139 R CA 1.030 57.129 56.100 -0.002 0.000 0.983 139 R CB -0.398 29.918 30.300 0.028 0.000 0.874 139 R HN 0.364 nan 8.270 nan 0.000 0.451 140 Q N 0.973 120.713 119.800 -0.100 0.000 2.096 140 Q HA 0.036 4.376 4.340 0.001 0.000 0.197 140 Q C 2.331 178.283 176.000 -0.080 0.000 0.964 140 Q CA 1.149 56.901 55.803 -0.085 0.000 0.838 140 Q CB -0.007 28.675 28.738 -0.093 0.000 0.906 140 Q HN 0.355 nan 8.270 nan 0.000 0.444 141 L N -0.041 121.098 121.223 -0.141 0.000 2.027 141 L HA -0.172 4.168 4.340 0.001 0.000 0.206 141 L C 2.447 179.306 176.870 -0.019 0.000 1.074 141 L CA 1.253 56.029 54.840 -0.105 0.000 0.745 141 L CB -0.718 41.168 42.059 -0.287 0.000 0.898 141 L HN 0.220 nan 8.230 nan 0.000 0.433 142 T N -0.159 114.370 114.554 -0.041 0.000 2.759 142 T HA -0.168 4.183 4.350 0.001 0.000 0.269 142 T C 1.817 176.416 174.700 -0.168 0.000 1.042 142 T CA 1.422 63.422 62.100 -0.166 0.000 1.140 142 T CB -0.598 67.993 68.868 -0.462 0.000 0.864 142 T HN 0.594 nan 8.240 nan 0.000 0.455 143 G N 1.317 110.092 108.800 -0.041 0.000 2.450 143 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 143 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 143 G C 1.795 176.777 174.900 0.137 0.000 1.130 143 G CA 1.266 46.456 45.100 0.150 0.000 0.760 143 G HN 0.574 nan 8.290 nan 0.000 0.557 144 V N -1.939 117.987 119.914 0.020 0.000 2.591 144 V HA 0.098 4.218 4.120 0.001 0.000 0.249 144 V C 2.594 178.654 176.094 -0.057 0.000 1.053 144 V CA 1.756 64.050 62.300 -0.011 0.000 1.068 144 V CB -0.343 31.450 31.823 -0.050 0.000 0.689 144 V HN 0.328 nan 8.190 nan 0.000 0.462 145 M N 1.244 120.783 119.600 -0.101 0.000 2.349 145 M HA 0.300 4.781 4.480 0.001 0.000 0.266 145 M C 1.422 177.661 176.300 -0.102 0.000 1.076 145 M CA 0.984 56.187 55.300 -0.163 0.000 1.126 145 M CB -0.344 32.146 32.600 -0.183 0.000 1.392 145 M HN 0.440 nan 8.290 nan 0.000 0.440 146 A N 1.185 123.938 122.820 -0.112 0.000 2.498 146 A HA -0.029 4.292 4.320 0.001 0.000 0.239 146 A C 0.454 177.899 177.584 -0.231 0.000 1.068 146 A CA 0.069 51.966 52.037 -0.233 0.000 0.766 146 A CB 0.106 18.829 19.000 -0.461 0.000 1.003 146 A HN 0.345 nan 8.150 nan 0.000 0.497 147 D N 0.388 120.647 120.400 -0.235 0.000 2.338 147 D HA 0.163 4.804 4.640 0.001 0.000 0.208 147 D C 0.114 176.267 176.300 -0.245 0.000 0.997 147 D CA 0.902 54.802 54.000 -0.168 0.000 0.880 147 D CB 0.457 41.179 40.800 -0.131 0.000 0.980 147 D HN 0.531 nan 8.370 nan 0.000 0.509 148 I N 0.711 121.024 120.570 -0.429 0.000 2.607 148 I HA 0.150 4.320 4.170 0.001 0.000 0.290 148 I C -1.500 174.110 176.117 -0.844 0.000 1.129 148 I CA -0.614 60.408 61.300 -0.463 0.000 1.042 148 I CB 2.187 39.993 38.000 -0.324 0.000 1.242 148 I HN -0.161 nan 8.210 nan 0.000 0.421 149 H N 7.302 126.089 119.070 -0.471 0.000 2.489 149 H HA 0.374 4.931 4.556 0.001 0.000 0.343 149 H C -1.522 173.539 175.328 -0.445 0.000 1.086 149 H CA -0.455 55.352 56.048 -0.401 0.000 1.198 149 H CB 1.580 31.252 29.762 -0.149 0.000 1.490 149 H HN 0.364 nan 8.280 nan 0.000 0.504 150 F N 1.276 121.314 119.950 0.148 0.000 2.307 150 F HA 0.210 4.737 4.527 0.000 0.000 0.369 150 F C 0.657 176.477 175.800 0.033 0.000 1.076 150 F CA -0.537 57.532 58.000 0.115 0.000 1.149 150 F CB 0.946 39.973 39.000 0.044 0.000 1.410 150 F HN 0.237 nan 8.300 nan 0.000 0.481 151 S N 4.721 120.530 115.700 0.182 0.000 2.565 151 S HA 0.218 4.688 4.470 0.001 0.000 0.274 151 S C -1.448 173.219 174.600 0.112 0.000 1.309 151 S CA -0.919 57.335 58.200 0.090 0.000 1.043 151 S CB 1.267 64.506 63.200 0.066 0.000 0.939 151 S HN 0.392 nan 8.310 nan 0.000 0.504 152 P HA 0.049 nan 4.420 nan 0.000 0.230 152 P C 0.395 177.787 177.300 0.153 0.000 1.168 152 P CA 0.658 63.820 63.100 0.104 0.000 0.793 152 P CB 0.032 31.785 31.700 0.089 0.000 0.851 153 T N -4.818 109.815 114.554 0.131 0.000 2.841 153 T HA 0.349 4.699 4.350 0.001 0.000 0.296 153 T C 0.886 175.635 174.700 0.082 0.000 1.166 153 T CA -0.836 61.336 62.100 0.120 0.000 1.007 153 T CB 2.306 71.235 68.868 0.102 0.000 1.253 153 T HN -0.230 nan 8.240 nan 0.000 0.511 154 K N -0.104 120.329 120.400 0.055 0.000 2.057 154 K HA -0.198 4.123 4.320 0.001 0.000 0.207 154 K C 2.187 178.805 176.600 0.030 0.000 1.049 154 K CA 1.738 58.044 56.287 0.031 0.000 0.931 154 K CB -0.227 32.275 32.500 0.003 0.000 0.714 154 K HN 0.597 nan 8.250 nan 0.000 0.440 155 Q N 0.685 120.507 119.800 0.036 0.000 2.061 155 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 155 Q C 1.758 177.786 176.000 0.048 0.000 0.984 155 Q CA 2.269 58.101 55.803 0.049 0.000 0.846 155 Q CB -0.504 28.270 28.738 0.060 0.000 0.902 155 Q HN 0.393 nan 8.270 nan 0.000 0.421 156 A N 0.405 123.246 122.820 0.035 0.000 1.972 156 A HA -0.223 4.098 4.320 0.001 0.000 0.219 156 A C 2.069 179.650 177.584 -0.005 0.000 1.169 156 A CA 1.834 53.873 52.037 0.004 0.000 0.635 156 A CB -0.646 18.354 19.000 -0.001 0.000 0.810 156 A HN 0.455 nan 8.150 nan 0.000 0.446 157 K N -0.097 120.307 120.400 0.007 0.000 2.025 157 K HA -0.172 4.148 4.320 0.001 0.000 0.207 157 K C 1.883 178.474 176.600 -0.015 0.000 1.049 157 K CA 1.628 57.905 56.287 -0.017 0.000 0.933 157 K CB -0.223 32.272 32.500 -0.008 0.000 0.714 157 K HN 0.586 nan 8.250 nan 0.000 0.438 158 E N 0.350 120.558 120.200 0.014 0.000 2.085 158 E HA -0.196 4.154 4.350 0.001 0.000 0.194 158 E C 1.879 178.525 176.600 0.076 0.000 0.994 158 E CA 1.262 57.681 56.400 0.031 0.000 0.801 158 E CB -0.101 29.624 29.700 0.041 0.000 0.743 158 E HN 0.349 nan 8.360 nan 0.000 0.453 159 N N 0.790 119.563 118.700 0.121 0.000 2.104 159 N HA -0.164 4.577 4.740 0.001 0.000 0.190 159 N C 1.912 177.522 175.510 0.167 0.000 1.024 159 N CA 0.988 54.188 53.050 0.251 0.000 0.853 159 N CB -0.320 38.236 38.487 0.114 0.000 1.008 159 N HN 0.167 nan 8.380 nan 0.000 0.424 160 L N 0.482 121.714 121.223 0.015 0.000 2.093 160 L HA -0.068 4.272 4.340 0.001 0.000 0.208 160 L C 2.220 179.055 176.870 -0.059 0.000 1.085 160 L CA 0.650 55.443 54.840 -0.077 0.000 0.755 160 L CB -0.372 41.549 42.059 -0.230 0.000 0.904 160 L HN 0.122 nan 8.230 nan 0.000 0.435 161 L N -0.427 120.772 121.223 -0.040 0.000 2.083 161 L HA -0.183 4.158 4.340 0.001 0.000 0.209 161 L C 2.829 179.690 176.870 -0.015 0.000 1.083 161 L CA 1.097 55.914 54.840 -0.038 0.000 0.752 161 L CB -0.729 41.308 42.059 -0.035 0.000 0.899 161 L HN 0.243 nan 8.230 nan 0.000 0.433 162 A N -0.204 122.627 122.820 0.018 0.000 2.019 162 A HA -0.184 4.137 4.320 0.001 0.000 0.219 162 A C 1.939 179.524 177.584 0.001 0.000 1.164 162 A CA 1.343 53.379 52.037 -0.002 0.000 0.644 162 A CB -0.356 18.636 19.000 -0.013 0.000 0.805 162 A HN 0.478 nan 8.150 nan 0.000 0.449 163 E N -1.328 118.898 120.200 0.044 0.000 2.476 163 E HA 0.286 4.637 4.350 0.001 0.000 0.191 163 E C 0.968 177.566 176.600 -0.003 0.000 1.064 163 E CA 0.205 56.627 56.400 0.038 0.000 0.866 163 E CB -0.118 29.630 29.700 0.080 0.000 0.952 163 E HN 0.703 nan 8.360 nan 0.000 0.492 164 G N 1.954 110.743 108.800 -0.018 0.000 2.136 164 G HA2 -0.285 3.676 3.960 0.001 0.000 0.242 164 G HA3 -0.285 3.676 3.960 0.001 0.000 0.242 164 G C 0.056 174.935 174.900 -0.035 0.000 0.989 164 G CA 0.038 45.122 45.100 -0.026 0.000 0.682 164 G HN 0.076 nan 8.290 nan 0.000 0.522 165 K N 0.727 121.091 120.400 -0.060 0.000 2.258 165 K HA 0.402 4.723 4.320 0.001 0.000 0.264 165 K C 0.300 176.859 176.600 -0.068 0.000 1.007 165 K CA -0.404 55.834 56.287 -0.082 0.000 0.941 165 K CB 0.498 32.878 32.500 -0.200 0.000 0.966 165 K HN 0.194 nan 8.250 nan 0.000 0.480 166 D N 2.824 123.198 120.400 -0.043 0.000 2.346 166 D HA 0.053 4.694 4.640 0.001 0.000 0.260 166 D C -1.724 174.535 176.300 -0.069 0.000 1.252 166 D CA -2.078 51.899 54.000 -0.037 0.000 0.895 166 D CB 0.900 41.695 40.800 -0.008 0.000 1.097 166 D HN 0.163 nan 8.370 nan 0.000 0.489 167 P HA -0.189 nan 4.420 nan 0.000 0.217 167 P C 0.938 178.133 177.300 -0.175 0.000 1.151 167 P CA 1.569 64.597 63.100 -0.119 0.000 0.849 167 P CB 0.081 31.727 31.700 -0.091 0.000 0.787 168 A N -0.697 122.048 122.820 -0.125 0.000 2.125 168 A HA -0.141 4.180 4.320 0.001 0.000 0.219 168 A C 1.991 179.471 177.584 -0.173 0.000 1.156 168 A CA 2.097 54.053 52.037 -0.135 0.000 0.671 168 A CB -1.621 17.359 19.000 -0.034 0.000 0.794 168 A HN 0.392 nan 8.150 nan 0.000 0.459 169 T N -3.022 111.457 114.554 -0.125 0.000 3.086 169 T HA 0.463 4.814 4.350 0.001 0.000 0.250 169 T C 0.363 175.022 174.700 -0.068 0.000 1.074 169 T CA -0.170 61.916 62.100 -0.023 0.000 0.988 169 T CB -0.351 68.565 68.868 0.079 0.000 0.988 169 T HN 0.240 nan 8.240 nan 0.000 0.530 170 I N 1.299 121.693 120.570 -0.294 0.000 2.377 170 I HA 0.523 4.694 4.170 0.001 0.000 0.293 170 I C -1.183 174.655 176.117 -0.465 0.000 0.987 170 I CA -1.305 59.865 61.300 -0.216 0.000 1.185 170 I CB 1.543 39.444 38.000 -0.165 0.000 1.341 170 I HN 0.029 nan 8.210 nan 0.000 0.455 171 F N 4.851 124.835 119.950 0.057 0.000 2.539 171 F HA 0.362 4.890 4.527 0.001 0.000 0.328 171 F C -0.129 175.763 175.800 0.153 0.000 1.148 171 F CA -0.941 57.136 58.000 0.128 0.000 0.940 171 F CB 1.730 40.862 39.000 0.219 0.000 1.194 171 F HN -0.002 nan 8.300 nan 0.000 0.438 172 V N 2.761 122.835 119.914 0.267 0.000 2.397 172 V HA 0.105 4.225 4.120 0.001 0.000 0.262 172 V C 0.848 177.125 176.094 0.305 0.000 1.047 172 V CA 0.492 62.935 62.300 0.238 0.000 1.003 172 V CB 0.476 32.410 31.823 0.185 0.000 1.037 172 V HN 1.003 nan 8.190 nan 0.000 0.480 173 T N 0.821 115.535 114.554 0.265 0.000 3.001 173 T HA 0.506 4.857 4.350 0.001 0.000 0.251 173 T C 0.893 175.615 174.700 0.037 0.000 1.040 173 T CA 0.420 62.637 62.100 0.196 0.000 0.985 173 T CB 0.503 69.469 68.868 0.163 0.000 1.011 173 T HN 1.490 nan 8.240 nan 0.000 0.509 174 G N 1.433 110.255 108.800 0.036 0.000 2.710 174 G HA2 -0.078 3.883 3.960 0.001 0.000 0.668 174 G HA3 -0.078 3.883 3.960 0.001 0.000 0.668 174 G C -1.192 173.674 174.900 -0.056 0.000 1.320 174 G CA -0.527 44.486 45.100 -0.145 0.000 0.860 174 G HN 0.582 nan 8.290 nan 0.000 0.538 175 N N 0.027 118.693 118.700 -0.056 0.000 2.400 175 N HA 0.455 5.195 4.740 0.001 0.000 0.288 175 N C 1.879 177.351 175.510 -0.063 0.000 1.024 175 N CA 0.425 53.463 53.050 -0.020 0.000 0.894 175 N CB 1.463 39.964 38.487 0.024 0.000 1.173 175 N HN 1.016 nan 8.380 nan 0.000 0.487 176 T N 0.590 115.114 114.554 -0.049 0.000 2.946 176 T HA -0.119 4.232 4.350 0.001 0.000 0.271 176 T C 1.721 176.365 174.700 -0.094 0.000 1.104 176 T CA 1.125 63.176 62.100 -0.083 0.000 1.114 176 T CB -0.134 68.686 68.868 -0.080 0.000 0.867 176 T HN 0.472 nan 8.240 nan 0.000 0.513 177 A N 1.615 124.392 122.820 -0.071 0.000 1.978 177 A HA 0.064 4.385 4.320 0.001 0.000 0.220 177 A C 2.319 179.834 177.584 -0.116 0.000 1.170 177 A CA 1.391 53.380 52.037 -0.079 0.000 0.636 177 A CB -0.777 18.191 19.000 -0.053 0.000 0.810 177 A HN 0.645 nan 8.150 nan 0.000 0.448 178 I N -0.280 120.217 120.570 -0.121 0.000 2.286 178 I HA -0.195 3.975 4.170 0.001 0.000 0.245 178 I C 1.722 177.728 176.117 -0.184 0.000 1.104 178 I CA 1.328 62.537 61.300 -0.152 0.000 1.397 178 I CB -0.526 37.395 38.000 -0.132 0.000 1.072 178 I HN 0.201 nan 8.210 nan 0.000 0.417 179 D N 1.552 121.842 120.400 -0.183 0.000 2.149 179 D HA -0.177 4.464 4.640 0.001 0.000 0.198 179 D C 2.266 178.502 176.300 -0.107 0.000 0.990 179 D CA 1.480 55.359 54.000 -0.201 0.000 0.839 179 D CB -0.272 40.426 40.800 -0.169 0.000 0.948 179 D HN 0.333 nan 8.370 nan 0.000 0.460 180 A N 0.576 123.370 122.820 -0.044 0.000 1.978 180 A HA -0.168 4.152 4.320 0.001 0.000 0.220 180 A C 2.214 179.798 177.584 0.000 0.000 1.170 180 A CA 1.004 53.111 52.037 0.115 0.000 0.636 180 A CB -0.851 18.218 19.000 0.114 0.000 0.810 180 A HN 0.263 nan 8.150 nan 0.000 0.448 181 L N -0.836 120.294 121.223 -0.155 0.000 2.187 181 L HA -0.226 4.114 4.340 0.001 0.000 0.213 181 L C 2.390 179.169 176.870 -0.152 0.000 1.100 181 L CA 1.645 56.358 54.840 -0.213 0.000 0.765 181 L CB -0.473 41.432 42.059 -0.256 0.000 0.904 181 L HN 0.381 nan 8.230 nan 0.000 0.437 182 K N -0.729 119.581 120.400 -0.150 0.000 2.209 182 K HA -0.096 4.225 4.320 0.001 0.000 0.204 182 K C 1.865 178.373 176.600 -0.153 0.000 1.048 182 K CA 1.554 57.754 56.287 -0.144 0.000 0.940 182 K CB -0.105 32.298 32.500 -0.162 0.000 0.729 182 K HN 0.321 nan 8.250 nan 0.000 0.451 183 T N -0.401 114.028 114.554 -0.208 0.000 3.042 183 T HA -0.059 4.291 4.350 0.001 0.000 0.245 183 T C 2.026 176.531 174.700 -0.325 0.000 1.029 183 T CA 1.192 63.071 62.100 -0.367 0.000 1.120 183 T CB 0.097 68.462 68.868 -0.838 0.000 0.917 183 T HN 0.385 nan 8.240 nan 0.000 0.467 184 T N 0.698 115.129 114.554 -0.205 0.000 2.904 184 T HA 0.061 4.412 4.350 0.001 0.000 0.267 184 T C 0.964 175.649 174.700 -0.025 0.000 1.059 184 T CA 0.256 62.327 62.100 -0.048 0.000 1.137 184 T CB -0.708 68.282 68.868 0.204 0.000 0.879 184 T HN 0.099 nan 8.240 nan 0.000 0.467 185 V N 3.069 122.950 119.914 -0.054 0.000 2.439 185 V HA 0.190 4.311 4.120 0.001 0.000 0.271 185 V C 0.300 176.366 176.094 -0.048 0.000 1.040 185 V CA -0.483 61.778 62.300 -0.065 0.000 1.002 185 V CB 0.486 32.261 31.823 -0.079 0.000 1.000 185 V HN 0.520 nan 8.190 nan 0.000 0.477 186 Q N 3.495 123.291 119.800 -0.007 0.000 2.299 186 Q HA 0.224 4.565 4.340 0.001 0.000 0.246 186 Q C 1.220 177.244 176.000 0.042 0.000 0.935 186 Q CA -0.505 55.325 55.803 0.045 0.000 0.887 186 Q CB 1.477 30.307 28.738 0.154 0.000 1.223 186 Q HN 0.624 nan 8.270 nan 0.000 0.439 187 K N 1.182 121.601 120.400 0.032 0.000 2.015 187 K HA -0.232 4.089 4.320 0.001 0.000 0.216 187 K C 0.132 176.756 176.600 0.041 0.000 1.052 187 K CA 1.895 58.196 56.287 0.024 0.000 0.937 187 K CB 0.194 32.705 32.500 0.018 0.000 0.719 187 K HN 0.577 nan 8.250 nan 0.000 0.446 188 D N -0.454 119.986 120.400 0.067 0.000 2.400 188 D HA 0.040 4.681 4.640 0.001 0.000 0.272 188 D C -1.543 174.833 176.300 0.127 0.000 1.220 188 D CA -0.567 53.476 54.000 0.072 0.000 0.897 188 D CB -0.175 40.650 40.800 0.042 0.000 1.134 188 D HN 0.121 nan 8.370 nan 0.000 0.507 189 Y N 3.723 124.014 120.300 -0.015 0.000 2.578 189 Y HA 0.129 4.680 4.550 0.001 0.000 0.339 189 Y C 0.265 176.131 175.900 -0.057 0.000 1.231 189 Y CA 0.136 58.193 58.100 -0.070 0.000 1.461 189 Y CB 0.501 38.857 38.460 -0.174 0.000 1.323 189 Y HN 0.339 nan 8.280 nan 0.000 0.590 190 H N 5.200 123.790 119.070 -0.799 0.000 2.595 190 H HA 0.393 4.950 4.556 0.001 0.000 0.313 190 H C -1.368 173.569 175.328 -0.652 0.000 1.023 190 H CA -0.720 54.981 56.048 -0.579 0.000 1.218 190 H CB 0.702 30.238 29.762 -0.377 0.000 1.403 190 H HN 0.782 nan 8.280 nan 0.000 0.477 191 H N 4.882 123.704 119.070 -0.412 0.000 3.154 191 H HA 0.096 4.653 4.556 0.001 0.000 0.330 191 H C -2.417 172.839 175.328 -0.121 0.000 1.033 191 H CA -1.281 54.627 56.048 -0.233 0.000 1.393 191 H CB 2.757 32.412 29.762 -0.178 0.000 1.951 191 H HN 0.299 nan 8.280 nan 0.000 0.466 192 P HA -0.199 nan 4.420 nan 0.000 0.217 192 P C 1.755 179.098 177.300 0.071 0.000 1.162 192 P CA 1.370 64.454 63.100 -0.026 0.000 0.901 192 P CB 0.564 32.213 31.700 -0.085 0.000 0.793 193 I N -1.218 119.483 120.570 0.220 0.000 2.208 193 I HA -0.229 3.941 4.170 0.001 0.000 0.245 193 I C 2.639 178.731 176.117 -0.041 0.000 1.097 193 I CA 1.339 62.635 61.300 -0.007 0.000 1.363 193 I CB -0.661 37.279 38.000 -0.100 0.000 1.051 193 I HN -0.124 nan 8.210 nan 0.000 0.413 194 L N 0.095 121.287 121.223 -0.051 0.000 2.156 194 L HA -0.150 4.191 4.340 0.001 0.000 0.208 194 L C 2.379 179.215 176.870 -0.057 0.000 1.095 194 L CA 1.246 56.007 54.840 -0.131 0.000 0.770 194 L CB -0.495 41.410 42.059 -0.258 0.000 0.914 194 L HN 0.264 nan 8.230 nan 0.000 0.439 195 E N -0.000 120.183 120.200 -0.028 0.000 2.158 195 E HA -0.111 4.240 4.350 0.001 0.000 0.191 195 E C 1.235 177.831 176.600 -0.006 0.000 0.982 195 E CA 0.659 57.047 56.400 -0.019 0.000 0.823 195 E CB 0.034 29.721 29.700 -0.022 0.000 0.766 195 E HN 0.430 nan 8.360 nan 0.000 0.468 196 N N 0.530 119.232 118.700 0.004 0.000 2.336 196 N HA -0.009 4.732 4.740 0.001 0.000 0.189 196 N C 1.344 176.872 175.510 0.031 0.000 1.113 196 N CA 0.060 53.123 53.050 0.021 0.000 0.858 196 N CB 0.199 38.710 38.487 0.040 0.000 0.970 196 N HN 0.059 nan 8.380 nan 0.000 0.471 197 L N 0.391 121.624 121.223 0.016 0.000 2.042 197 L HA -0.037 4.303 4.340 0.001 0.000 0.210 197 L C 1.417 178.303 176.870 0.025 0.000 1.076 197 L CA 1.739 56.594 54.840 0.027 0.000 0.749 197 L CB -0.942 41.118 42.059 0.003 0.000 0.893 197 L HN 0.353 nan 8.230 nan 0.000 0.432 198 G N -1.127 107.681 108.800 0.013 0.000 2.556 198 G HA2 -0.398 3.562 3.960 0.001 0.000 0.283 198 G HA3 -0.398 3.562 3.960 0.001 0.000 0.283 198 G C 0.555 175.458 174.900 0.004 0.000 1.177 198 G CA 0.372 45.477 45.100 0.009 0.000 0.978 198 G HN 0.322 nan 8.290 nan 0.000 0.554 199 D N 2.012 122.412 120.400 0.001 0.000 2.340 199 D HA 0.122 4.762 4.640 0.001 0.000 0.220 199 D C 1.002 177.289 176.300 -0.022 0.000 1.039 199 D CA 0.024 54.018 54.000 -0.010 0.000 0.866 199 D CB -0.219 40.574 40.800 -0.012 0.000 0.913 199 D HN 0.277 nan 8.370 nan 0.000 0.523 200 N N 1.191 119.885 118.700 -0.009 0.000 2.479 200 N HA 0.084 4.825 4.740 0.001 0.000 0.257 200 N C 0.296 175.787 175.510 -0.032 0.000 1.232 200 N CA 0.163 53.204 53.050 -0.016 0.000 0.920 200 N CB 0.734 39.237 38.487 0.026 0.000 1.105 200 N HN 0.007 nan 8.380 nan 0.000 0.444 201 R N 1.185 121.633 120.500 -0.087 0.000 2.202 201 R HA 0.238 4.578 4.340 0.001 0.000 0.334 201 R C -0.298 176.007 176.300 0.009 0.000 1.036 201 R CA -0.849 55.179 56.100 -0.121 0.000 0.878 201 R CB 0.595 30.616 30.300 -0.465 0.000 1.067 201 R HN 0.321 nan 8.270 nan 0.000 0.457 202 L N 5.498 126.772 121.223 0.086 0.000 2.361 202 L HA 0.300 4.640 4.340 0.001 0.000 0.278 202 L C -0.646 176.327 176.870 0.172 0.000 1.113 202 L CA 0.288 55.205 54.840 0.129 0.000 0.849 202 L CB 0.449 42.573 42.059 0.108 0.000 1.155 202 L HN 0.531 nan 8.230 nan 0.000 0.452 203 I N 6.129 126.810 120.570 0.186 0.000 2.354 203 I HA 0.299 4.470 4.170 0.001 0.000 0.292 203 I C -0.790 175.469 176.117 0.236 0.000 0.989 203 I CA -0.763 60.667 61.300 0.217 0.000 1.188 203 I CB 1.700 39.854 38.000 0.257 0.000 1.342 203 I HN 0.474 nan 8.210 nan 0.000 0.457 204 L N 7.898 129.254 121.223 0.222 0.000 2.329 204 L HA 0.657 4.997 4.340 0.001 0.000 0.279 204 L C -0.774 176.301 176.870 0.341 0.000 1.014 204 L CA -0.282 54.696 54.840 0.230 0.000 0.814 204 L CB 1.594 43.716 42.059 0.106 0.000 1.257 204 L HN 0.657 nan 8.230 nan 0.000 0.424 205 M N 4.303 124.142 119.600 0.398 0.000 2.393 205 M HA 0.710 5.191 4.480 0.001 0.000 0.299 205 M C -1.449 175.141 176.300 0.484 0.000 1.103 205 M CA -0.174 55.407 55.300 0.467 0.000 0.910 205 M CB 2.163 35.022 32.600 0.431 0.000 1.659 205 M HN 0.806 nan 8.290 nan 0.000 0.445 206 T N 1.274 116.069 114.554 0.402 0.000 2.956 206 T HA 0.898 5.249 4.350 0.001 0.000 0.312 206 T C -1.354 173.479 174.700 0.223 0.000 1.151 206 T CA -0.744 61.541 62.100 0.308 0.000 1.024 206 T CB 1.799 70.825 68.868 0.262 0.000 1.140 206 T HN 0.947 nan 8.240 nan 0.000 0.473 207 A N 1.815 124.681 122.820 0.076 0.000 2.466 207 A HA 0.669 4.990 4.320 0.001 0.000 0.284 207 A C -0.244 177.201 177.584 -0.231 0.000 1.049 207 A CA -0.721 51.312 52.037 -0.006 0.000 0.760 207 A CB 0.748 19.734 19.000 -0.023 0.000 1.274 207 A HN 1.004 nan 8.150 nan 0.000 0.412 208 H N 1.634 120.730 119.070 0.043 0.000 3.233 208 H HA 0.150 4.706 4.556 0.000 0.000 0.263 208 H C 0.062 175.383 175.328 -0.012 0.000 1.168 208 H CA -0.244 55.830 56.048 0.044 0.000 1.159 208 H CB 0.734 30.549 29.762 0.087 0.000 1.593 208 H HN 0.544 nan 8.280 nan 0.000 0.580 209 R N 1.818 122.352 120.500 0.057 0.000 2.491 209 R HA 0.079 4.419 4.340 0.001 0.000 0.283 209 R C 1.444 177.730 176.300 -0.024 0.000 1.072 209 R CA -0.071 56.043 56.100 0.023 0.000 1.048 209 R CB 1.361 31.670 30.300 0.014 0.000 0.983 209 R HN 0.334 nan 8.270 nan 0.000 0.450 210 R N 2.617 123.110 120.500 -0.012 0.000 2.103 210 R HA -0.187 4.154 4.340 0.001 0.000 0.242 210 R C 1.619 177.893 176.300 -0.042 0.000 1.142 210 R CA 2.075 58.158 56.100 -0.029 0.000 0.960 210 R CB 0.102 30.399 30.300 -0.006 0.000 0.858 210 R HN 0.660 nan 8.270 nan 0.000 0.439 211 E N 0.280 120.462 120.200 -0.030 0.000 2.153 211 E HA -0.205 4.146 4.350 0.001 0.000 0.194 211 E C 1.070 177.635 176.600 -0.057 0.000 0.988 211 E CA 1.265 57.644 56.400 -0.035 0.000 0.811 211 E CB -0.505 29.182 29.700 -0.022 0.000 0.746 211 E HN 0.417 nan 8.360 nan 0.000 0.466 212 N N 0.913 119.571 118.700 -0.069 0.000 2.333 212 N HA 0.052 4.792 4.740 0.001 0.000 0.178 212 N C 2.112 177.535 175.510 -0.146 0.000 1.018 212 N CA 0.522 53.509 53.050 -0.104 0.000 0.882 212 N CB -0.232 38.197 38.487 -0.096 0.000 0.984 212 N HN 0.201 nan 8.380 nan 0.000 0.434 213 L N 0.552 121.688 121.223 -0.145 0.000 2.450 213 L HA -0.002 4.339 4.340 0.001 0.000 0.224 213 L C 1.761 178.555 176.870 -0.127 0.000 1.149 213 L CA 0.285 55.019 54.840 -0.176 0.000 0.816 213 L CB -0.752 41.163 42.059 -0.240 0.000 0.932 213 L HN 0.127 nan 8.230 nan 0.000 0.449 214 G N 0.928 109.667 108.800 -0.101 0.000 2.820 214 G HA2 -0.114 3.847 3.960 0.001 0.000 0.158 214 G HA3 -0.114 3.847 3.960 0.001 0.000 0.158 214 G C 0.999 175.851 174.900 -0.080 0.000 1.715 214 G CA 0.544 45.600 45.100 -0.073 0.000 1.057 214 G HN 0.381 nan 8.290 nan 0.000 0.525 215 E N 0.397 120.557 120.200 -0.067 0.000 2.204 215 E HA -0.022 4.328 4.350 0.001 0.000 0.194 215 E C -0.396 176.147 176.600 -0.096 0.000 0.989 215 E CA 1.144 57.504 56.400 -0.066 0.000 0.824 215 E CB -1.443 28.229 29.700 -0.047 0.000 0.756 215 E HN 0.340 nan 8.360 nan 0.000 0.477 216 P HA -0.027 nan 4.420 nan 0.000 0.226 216 P C 1.154 178.315 177.300 -0.232 0.000 1.153 216 P CA 0.904 63.918 63.100 -0.143 0.000 0.777 216 P CB -0.014 31.610 31.700 -0.126 0.000 0.794 217 M N -0.060 119.373 119.600 -0.279 0.000 2.108 217 M HA -0.233 4.248 4.480 0.001 0.000 0.261 217 M C 2.227 178.174 176.300 -0.587 0.000 1.066 217 M CA 1.841 56.830 55.300 -0.518 0.000 1.107 217 M CB -1.077 31.273 32.600 -0.416 0.000 1.356 217 M HN -0.102 nan 8.290 nan 0.000 0.406 218 Q N -1.040 118.607 119.800 -0.255 0.000 2.061 218 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 218 Q C 1.949 177.872 176.000 -0.128 0.000 0.984 218 Q CA 2.008 57.748 55.803 -0.104 0.000 0.846 218 Q CB -0.694 28.025 28.738 -0.032 0.000 0.902 218 Q HN 0.639 nan 8.270 nan 0.000 0.421 219 G N 0.609 109.320 108.800 -0.149 0.000 2.442 219 G HA2 -0.254 3.706 3.960 0.001 0.000 0.219 219 G HA3 -0.254 3.706 3.960 0.001 0.000 0.219 219 G C 1.377 176.171 174.900 -0.177 0.000 1.141 219 G CA 1.025 46.048 45.100 -0.129 0.000 0.763 219 G HN 0.325 nan 8.290 nan 0.000 0.554 220 M N -0.384 119.042 119.600 -0.291 0.000 2.132 220 M HA 0.080 4.561 4.480 0.001 0.000 0.263 220 M C 2.320 178.434 176.300 -0.311 0.000 1.065 220 M CA 1.076 56.160 55.300 -0.360 0.000 1.122 220 M CB -0.390 31.933 32.600 -0.463 0.000 1.365 220 M HN 0.175 nan 8.290 nan 0.000 0.411 221 F N 1.051 120.863 119.950 -0.229 0.000 2.146 221 F HA -0.140 4.389 4.527 0.002 0.000 0.298 221 F C 2.346 178.032 175.800 -0.190 0.000 1.096 221 F CA 1.175 59.026 58.000 -0.247 0.000 1.275 221 F CB -1.095 37.764 39.000 -0.235 0.000 1.008 221 F HN 0.206 nan 8.300 nan 0.000 0.480 222 E N 0.156 120.376 120.200 0.034 0.000 2.118 222 E HA -0.204 4.147 4.350 0.001 0.000 0.195 222 E C 2.406 178.975 176.600 -0.051 0.000 0.992 222 E CA 1.030 57.422 56.400 -0.014 0.000 0.804 222 E CB -0.342 29.345 29.700 -0.021 0.000 0.741 222 E HN 0.366 nan 8.360 nan 0.000 0.458 223 A N 1.195 123.961 122.820 -0.090 0.000 1.858 223 A HA -0.175 4.146 4.320 0.001 0.000 0.216 223 A C 2.588 180.106 177.584 -0.111 0.000 1.190 223 A CA 1.865 53.837 52.037 -0.110 0.000 0.617 223 A CB -0.971 17.928 19.000 -0.168 0.000 0.827 223 A HN 0.234 nan 8.150 nan 0.000 0.443 224 V N -1.541 118.281 119.914 -0.153 0.000 2.427 224 V HA -0.185 3.936 4.120 0.001 0.000 0.248 224 V C 2.399 178.448 176.094 -0.075 0.000 1.051 224 V CA 2.360 64.591 62.300 -0.115 0.000 1.048 224 V CB -1.130 30.609 31.823 -0.139 0.000 0.666 224 V HN 0.499 nan 8.190 nan 0.000 0.456 225 R N 1.492 121.942 120.500 -0.084 0.000 2.083 225 R HA -0.211 4.130 4.340 0.001 0.000 0.237 225 R C 2.375 178.610 176.300 -0.109 0.000 1.137 225 R CA 2.415 58.446 56.100 -0.117 0.000 0.951 225 R CB -0.926 29.321 30.300 -0.088 0.000 0.851 225 R HN 0.738 nan 8.270 nan 0.000 0.434 226 E N -0.339 119.821 120.200 -0.067 0.000 2.153 226 E HA -0.158 4.192 4.350 0.001 0.000 0.194 226 E C 1.911 178.494 176.600 -0.028 0.000 0.988 226 E CA 1.470 57.844 56.400 -0.043 0.000 0.811 226 E CB -0.104 29.579 29.700 -0.028 0.000 0.746 226 E HN 0.483 nan 8.360 nan 0.000 0.466 227 I N 0.181 120.741 120.570 -0.016 0.000 2.179 227 I HA -0.255 3.915 4.170 0.001 0.000 0.242 227 I C 2.327 178.445 176.117 0.001 0.000 1.088 227 I CA 0.695 62.008 61.300 0.022 0.000 1.357 227 I CB -0.192 37.857 38.000 0.082 0.000 1.051 227 I HN 0.060 nan 8.210 nan 0.000 0.409 228 V N 0.804 120.693 119.914 -0.041 0.000 2.343 228 V HA -0.274 3.847 4.120 0.001 0.000 0.247 228 V C 2.343 178.385 176.094 -0.086 0.000 1.051 228 V CA 1.940 64.190 62.300 -0.083 0.000 1.036 228 V CB -0.673 31.031 31.823 -0.199 0.000 0.654 228 V HN 0.443 nan 8.190 nan 0.000 0.451 229 E N 0.001 120.138 120.200 -0.105 0.000 2.106 229 E HA -0.144 4.207 4.350 0.001 0.000 0.192 229 E C 2.350 178.955 176.600 0.009 0.000 0.984 229 E CA 1.451 57.835 56.400 -0.027 0.000 0.806 229 E CB -0.167 29.519 29.700 -0.023 0.000 0.750 229 E HN 0.522 nan 8.360 nan 0.000 0.458 230 S N 0.133 115.833 115.700 -0.000 0.000 2.436 230 S HA 0.035 4.506 4.470 0.001 0.000 0.228 230 S C 0.750 175.357 174.600 0.012 0.000 1.014 230 S CA 0.592 58.798 58.200 0.010 0.000 0.950 230 S CB 0.225 63.432 63.200 0.011 0.000 0.784 230 S HN 0.045 nan 8.310 nan 0.000 0.504 231 R N 1.595 122.101 120.500 0.010 0.000 2.412 231 R HA 0.318 4.659 4.340 0.001 0.000 0.304 231 R C -0.115 176.190 176.300 0.009 0.000 1.066 231 R CA -0.129 55.973 56.100 0.004 0.000 0.923 231 R CB 0.559 30.856 30.300 -0.004 0.000 1.156 231 R HN 0.338 nan 8.270 nan 0.000 0.513 232 E N 0.706 120.915 120.200 0.015 0.000 2.347 232 E HA -0.143 4.207 4.350 0.001 0.000 0.196 232 E C 0.173 176.785 176.600 0.020 0.000 1.008 232 E CA 0.988 57.406 56.400 0.031 0.000 0.852 232 E CB 0.337 30.055 29.700 0.029 0.000 0.783 232 E HN 0.488 nan 8.360 nan 0.000 0.505 233 D N 0.812 121.207 120.400 -0.010 0.000 2.370 233 D HA -0.045 4.596 4.640 0.001 0.000 0.230 233 D C 0.202 176.478 176.300 -0.041 0.000 1.143 233 D CA 0.008 53.991 54.000 -0.027 0.000 0.834 233 D CB -0.252 40.516 40.800 -0.054 0.000 0.944 233 D HN -0.059 nan 8.370 nan 0.000 0.504 234 T N -3.209 111.339 114.554 -0.010 0.000 2.908 234 T HA 0.665 5.015 4.350 0.001 0.000 0.290 234 T C -0.368 174.369 174.700 0.062 0.000 1.034 234 T CA -0.890 61.212 62.100 0.003 0.000 1.010 234 T CB 2.679 71.550 68.868 0.005 0.000 1.068 234 T HN -0.003 nan 8.240 nan 0.000 0.481 235 E N 0.558 120.817 120.200 0.097 0.000 2.293 235 E HA 0.553 4.904 4.350 0.001 0.000 0.270 235 E C -1.655 175.058 176.600 0.188 0.000 0.879 235 E CA -1.019 55.478 56.400 0.162 0.000 0.756 235 E CB 2.700 32.544 29.700 0.240 0.000 1.208 235 E HN 0.529 nan 8.360 nan 0.000 0.428 236 L N 2.419 123.760 121.223 0.196 0.000 2.341 236 L HA 0.476 4.816 4.340 0.001 0.000 0.278 236 L C -1.510 175.531 176.870 0.286 0.000 1.005 236 L CA -0.712 54.254 54.840 0.210 0.000 0.818 236 L CB 1.765 43.903 42.059 0.131 0.000 1.259 236 L HN 0.318 nan 8.230 nan 0.000 0.418 237 V N 5.694 125.777 119.914 0.283 0.000 2.448 237 V HA 0.377 4.498 4.120 0.001 0.000 0.295 237 V C -1.379 174.872 176.094 0.262 0.000 1.025 237 V CA -0.523 61.933 62.300 0.259 0.000 0.859 237 V CB 1.320 33.252 31.823 0.182 0.000 0.988 237 V HN 0.685 nan 8.190 nan 0.000 0.431 238 Y N 7.662 128.016 120.300 0.090 0.000 2.488 238 Y HA 0.555 5.105 4.550 0.001 0.000 0.330 238 Y C -2.773 173.156 175.900 0.048 0.000 1.013 238 Y CA -2.972 55.177 58.100 0.082 0.000 1.304 238 Y CB 2.321 40.819 38.460 0.064 0.000 1.098 238 Y HN 0.489 nan 8.280 nan 0.000 0.498 239 P HA 0.131 nan 4.420 nan 0.000 0.269 239 P C -0.290 176.549 177.300 -0.768 0.000 1.263 239 P CA 0.505 63.366 63.100 -0.399 0.000 0.813 239 P CB 0.252 31.831 31.700 -0.202 0.000 0.868 240 M N 2.896 122.142 119.600 -0.590 0.000 2.248 240 M HA 0.022 4.503 4.480 0.001 0.000 0.345 240 M C 1.184 177.370 176.300 -0.191 0.000 1.243 240 M CA 0.397 55.426 55.300 -0.451 0.000 1.090 240 M CB 0.059 32.618 32.600 -0.069 0.000 1.683 240 M HN 0.442 nan 8.290 nan 0.000 0.450 241 H N 3.471 122.461 119.070 -0.134 0.000 2.771 241 H HA 0.056 4.613 4.556 0.001 0.000 0.364 241 H C 0.509 175.845 175.328 0.013 0.000 1.133 241 H CA 0.486 56.506 56.048 -0.046 0.000 1.423 241 H CB 0.862 30.605 29.762 -0.031 0.000 1.425 241 H HN 0.742 nan 8.280 nan 0.000 0.606 242 L N 2.381 123.387 121.223 -0.362 0.000 2.362 242 L HA -0.118 4.222 4.340 0.001 0.000 0.219 242 L C 0.933 177.835 176.870 0.053 0.000 1.134 242 L CA 0.284 55.039 54.840 -0.142 0.000 0.807 242 L CB -0.539 41.394 42.059 -0.211 0.000 0.927 242 L HN 0.487 nan 8.230 nan 0.000 0.447 243 N N 0.961 119.847 118.700 0.310 0.000 2.438 243 N HA 0.016 4.757 4.740 0.001 0.000 0.267 243 N C -1.686 173.922 175.510 0.164 0.000 1.222 243 N CA -1.445 51.764 53.050 0.265 0.000 0.930 243 N CB 1.137 39.806 38.487 0.304 0.000 1.083 243 N HN -0.171 nan 8.380 nan 0.000 0.476 244 P HA -0.163 nan 4.420 nan 0.000 0.216 244 P C 0.701 178.046 177.300 0.075 0.000 1.153 244 P CA 1.601 64.745 63.100 0.073 0.000 0.858 244 P CB 0.082 31.812 31.700 0.052 0.000 0.789 245 A N -0.769 122.096 122.820 0.074 0.000 1.933 245 A HA -0.155 4.166 4.320 0.001 0.000 0.218 245 A C 2.335 179.976 177.584 0.096 0.000 1.175 245 A CA 1.796 53.873 52.037 0.067 0.000 0.628 245 A CB -1.667 17.363 19.000 0.050 0.000 0.814 245 A HN 0.054 nan 8.150 nan 0.000 0.444 246 V N -0.014 119.976 119.914 0.128 0.000 2.307 246 V HA -0.240 3.881 4.120 0.001 0.000 0.245 246 V C 2.626 178.842 176.094 0.204 0.000 1.045 246 V CA 2.104 64.526 62.300 0.204 0.000 1.024 246 V CB -0.795 31.157 31.823 0.216 0.000 0.651 246 V HN 0.519 nan 8.190 nan 0.000 0.449 247 R N -0.093 120.494 120.500 0.146 0.000 2.081 247 R HA -0.212 4.129 4.340 0.001 0.000 0.235 247 R C 2.380 178.694 176.300 0.024 0.000 1.131 247 R CA 1.765 57.915 56.100 0.084 0.000 0.960 247 R CB -0.371 29.971 30.300 0.070 0.000 0.856 247 R HN 0.648 nan 8.270 nan 0.000 0.436 248 E N 1.402 121.626 120.200 0.040 0.000 2.085 248 E HA -0.221 4.130 4.350 0.001 0.000 0.194 248 E C 1.603 178.207 176.600 0.007 0.000 0.994 248 E CA 1.445 57.857 56.400 0.020 0.000 0.801 248 E CB 0.160 29.879 29.700 0.031 0.000 0.743 248 E HN 0.250 nan 8.360 nan 0.000 0.453 249 K N -0.085 120.341 120.400 0.044 0.000 2.097 249 K HA -0.067 4.253 4.320 0.001 0.000 0.205 249 K C 2.140 178.672 176.600 -0.115 0.000 1.050 249 K CA 0.925 57.253 56.287 0.069 0.000 0.938 249 K CB -0.063 32.587 32.500 0.250 0.000 0.718 249 K HN 0.130 nan 8.250 nan 0.000 0.442 250 A N 1.319 123.929 122.820 -0.351 0.000 1.873 250 A HA -0.136 4.184 4.320 0.001 0.000 0.215 250 A C 2.135 179.508 177.584 -0.351 0.000 1.186 250 A CA 1.267 52.844 52.037 -0.767 0.000 0.616 250 A CB -0.302 18.309 19.000 -0.648 0.000 0.823 250 A HN 0.097 nan 8.150 nan 0.000 0.442 251 M N -0.296 119.204 119.600 -0.167 0.000 2.117 251 M HA -0.101 4.379 4.480 0.001 0.000 0.262 251 M C 2.529 178.784 176.300 -0.076 0.000 1.065 251 M CA 1.617 56.864 55.300 -0.089 0.000 1.114 251 M CB -1.545 31.030 32.600 -0.040 0.000 1.361 251 M HN 0.485 nan 8.290 nan 0.000 0.408 252 A N 0.197 122.977 122.820 -0.066 0.000 1.902 252 A HA -0.119 4.201 4.320 0.001 0.000 0.217 252 A C 2.205 179.762 177.584 -0.045 0.000 1.181 252 A CA 1.526 53.539 52.037 -0.039 0.000 0.623 252 A CB -0.636 18.354 19.000 -0.017 0.000 0.818 252 A HN 0.484 nan 8.150 nan 0.000 0.443 253 I N -1.463 119.061 120.570 -0.077 0.000 2.731 253 I HA 0.013 4.184 4.170 0.001 0.000 0.260 253 I C 1.679 177.738 176.117 -0.097 0.000 1.138 253 I CA 0.605 61.866 61.300 -0.065 0.000 1.461 253 I CB 0.001 37.986 38.000 -0.025 0.000 1.128 253 I HN 0.172 nan 8.210 nan 0.000 0.438 254 L N 0.426 121.547 121.223 -0.170 0.000 2.616 254 L HA 0.296 4.636 4.340 0.001 0.000 0.229 254 L C 1.311 178.133 176.870 -0.080 0.000 1.110 254 L CA -0.333 54.415 54.840 -0.154 0.000 0.884 254 L CB -0.261 41.643 42.059 -0.258 0.000 1.115 254 L HN 0.116 nan 8.230 nan 0.000 0.481 255 G N -0.776 107.985 108.800 -0.065 0.000 2.569 255 G HA2 0.367 4.328 3.960 0.001 0.000 0.249 255 G HA3 0.367 4.328 3.960 0.001 0.000 0.249 255 G C 0.973 175.877 174.900 0.007 0.000 1.216 255 G CA 0.309 45.394 45.100 -0.026 0.000 0.845 255 G HN 0.296 nan 8.290 nan 0.000 0.568 256 G N -0.651 108.155 108.800 0.011 0.000 2.249 256 G HA2 -0.247 3.713 3.960 0.001 0.000 0.273 256 G HA3 -0.247 3.713 3.960 0.001 0.000 0.273 256 G C 0.224 175.141 174.900 0.029 0.000 1.036 256 G CA 0.744 45.851 45.100 0.011 0.000 0.824 256 G HN 1.042 nan 8.290 nan 0.000 0.504 257 H N 0.330 119.364 119.070 -0.060 0.000 2.547 257 H HA 0.288 4.844 4.556 0.001 0.000 0.342 257 H C 1.505 176.772 175.328 -0.101 0.000 1.048 257 H CA -0.026 55.982 56.048 -0.067 0.000 1.204 257 H CB 1.335 31.057 29.762 -0.066 0.000 1.493 257 H HN 0.307 nan 8.280 nan 0.000 0.511 258 E N 4.669 124.703 120.200 -0.276 0.000 2.209 258 E HA -0.189 4.162 4.350 0.001 0.000 0.196 258 E C 0.534 177.079 176.600 -0.093 0.000 0.993 258 E CA 1.022 57.330 56.400 -0.152 0.000 0.819 258 E CB 0.028 29.637 29.700 -0.152 0.000 0.745 258 E HN 0.577 nan 8.360 nan 0.000 0.477 259 R N 0.333 120.899 120.500 0.110 0.000 2.427 259 R HA 0.405 4.746 4.340 0.001 0.000 0.262 259 R C 0.211 176.481 176.300 -0.051 0.000 0.943 259 R CA -0.070 56.086 56.100 0.094 0.000 1.081 259 R CB 0.490 30.921 30.300 0.218 0.000 1.166 259 R HN 0.141 nan 8.270 nan 0.000 0.534 260 I N 1.330 121.808 120.570 -0.153 0.000 2.418 260 I HA 0.248 4.419 4.170 0.001 0.000 0.287 260 I C -0.355 175.582 176.117 -0.300 0.000 1.008 260 I CA -0.784 60.425 61.300 -0.151 0.000 1.104 260 I CB 1.575 39.538 38.000 -0.062 0.000 1.264 260 I HN 0.039 nan 8.210 nan 0.000 0.438 261 H N 7.401 126.544 119.070 0.122 0.000 2.595 261 H HA 0.420 4.976 4.556 0.001 0.000 0.313 261 H C -0.693 174.701 175.328 0.110 0.000 1.023 261 H CA -0.597 55.521 56.048 0.117 0.000 1.218 261 H CB 1.925 31.770 29.762 0.138 0.000 1.403 261 H HN 0.381 nan 8.280 nan 0.000 0.477 262 L N 6.216 127.539 121.223 0.167 0.000 2.272 262 L HA 0.363 4.703 4.340 0.001 0.000 0.284 262 L C 0.683 177.607 176.870 0.091 0.000 1.045 262 L CA -0.329 54.591 54.840 0.133 0.000 0.842 262 L CB 0.133 42.245 42.059 0.088 0.000 1.224 262 L HN 0.470 nan 8.230 nan 0.000 0.430 263 I N -1.784 118.814 120.570 0.046 0.000 3.100 263 I HA 0.586 4.756 4.170 0.001 0.000 0.312 263 I C 0.072 176.160 176.117 -0.049 0.000 1.063 263 I CA -1.040 60.270 61.300 0.017 0.000 1.031 263 I CB 1.509 39.521 38.000 0.020 0.000 1.243 263 I HN 0.251 nan 8.210 nan 0.000 0.483 264 E N 1.484 121.666 120.200 -0.031 0.000 2.392 264 E HA 0.306 4.657 4.350 0.001 0.000 0.256 264 E C -2.357 174.192 176.600 -0.085 0.000 1.145 264 E CA -1.628 54.741 56.400 -0.051 0.000 0.929 264 E CB -0.162 29.526 29.700 -0.019 0.000 0.998 264 E HN 0.421 nan 8.360 nan 0.000 0.442 265 P HA 0.030 nan 4.420 nan 0.000 0.264 265 P C -0.349 176.908 177.300 -0.071 0.000 1.193 265 P CA 0.431 63.478 63.100 -0.088 0.000 0.763 265 P CB 0.304 31.957 31.700 -0.078 0.000 0.810 266 L N 2.551 123.729 121.223 -0.074 0.000 2.399 266 L HA 0.298 4.639 4.340 0.001 0.000 0.266 266 L C 1.080 177.922 176.870 -0.046 0.000 1.114 266 L CA -0.674 54.136 54.840 -0.049 0.000 0.804 266 L CB 0.400 42.419 42.059 -0.067 0.000 1.146 266 L HN 0.347 nan 8.230 nan 0.000 0.451 267 D N 0.906 121.294 120.400 -0.020 0.000 2.382 267 D HA 0.093 4.734 4.640 0.001 0.000 0.240 267 D C 0.814 177.065 176.300 -0.082 0.000 1.146 267 D CA 0.306 54.279 54.000 -0.045 0.000 0.897 267 D CB 1.702 42.500 40.800 -0.003 0.000 1.197 267 D HN 0.580 nan 8.370 nan 0.000 0.432 268 A N 3.510 126.235 122.820 -0.158 0.000 1.986 268 A HA -0.179 4.141 4.320 0.001 0.000 0.220 268 A C 2.379 179.691 177.584 -0.453 0.000 1.171 268 A CA 1.315 53.175 52.037 -0.296 0.000 0.640 268 A CB -0.586 18.251 19.000 -0.272 0.000 0.811 268 A HN 0.727 nan 8.150 nan 0.000 0.451 269 I N -0.610 119.826 120.570 -0.224 0.000 2.193 269 I HA -0.187 3.984 4.170 0.001 0.000 0.240 269 I C 1.936 177.997 176.117 -0.094 0.000 1.084 269 I CA 1.368 62.590 61.300 -0.131 0.000 1.365 269 I CB -0.481 37.522 38.000 0.006 0.000 1.064 269 I HN 0.251 nan 8.210 nan 0.000 0.410 270 D N 0.670 121.062 120.400 -0.014 0.000 2.149 270 D HA -0.223 4.418 4.640 0.001 0.000 0.198 270 D C 1.984 178.292 176.300 0.013 0.000 0.990 270 D CA 1.418 55.437 54.000 0.032 0.000 0.839 270 D CB -0.221 40.691 40.800 0.188 0.000 0.948 270 D HN 0.239 nan 8.370 nan 0.000 0.460 271 F N 1.326 121.188 119.950 -0.147 0.000 2.134 271 F HA -0.190 4.337 4.527 0.000 0.000 0.299 271 F C 2.324 178.101 175.800 -0.038 0.000 1.097 271 F CA 1.724 59.650 58.000 -0.123 0.000 1.264 271 F CB -0.336 38.553 39.000 -0.185 0.000 1.001 271 F HN 0.088 nan 8.300 nan 0.000 0.479 272 H N -0.627 118.482 119.070 0.064 0.000 2.387 272 H HA -0.169 4.387 4.556 0.001 0.000 0.299 272 H C 1.962 177.164 175.328 -0.210 0.000 1.099 272 H CA 1.261 57.280 56.048 -0.049 0.000 1.315 272 H CB -0.242 29.508 29.762 -0.020 0.000 1.380 272 H HN 0.317 nan 8.280 nan 0.000 0.513 273 N N 0.348 118.908 118.700 -0.234 0.000 2.244 273 N HA -0.127 4.614 4.740 0.001 0.000 0.183 273 N C 1.488 176.715 175.510 -0.473 0.000 1.016 273 N CA 0.962 53.684 53.050 -0.547 0.000 0.866 273 N CB -0.159 37.493 38.487 -1.391 0.000 0.980 273 N HN 0.268 nan 8.380 nan 0.000 0.430 274 F N 0.992 120.646 119.950 -0.494 0.000 2.163 274 F HA -0.067 4.460 4.527 0.000 0.000 0.297 274 F C 2.266 177.861 175.800 -0.342 0.000 1.094 274 F CA 0.281 58.057 58.000 -0.374 0.000 1.290 274 F CB -0.267 38.488 39.000 -0.409 0.000 1.017 274 F HN -0.055 nan 8.300 nan 0.000 0.483 275 L N 0.724 121.791 121.223 -0.260 0.000 2.043 275 L HA -0.235 4.105 4.340 0.001 0.000 0.212 275 L C 2.526 179.325 176.870 -0.119 0.000 1.075 275 L CA 1.728 56.425 54.840 -0.239 0.000 0.752 275 L CB -0.729 41.192 42.059 -0.230 0.000 0.891 275 L HN 0.042 nan 8.230 nan 0.000 0.432 276 R N -0.578 119.849 120.500 -0.121 0.000 2.117 276 R HA -0.235 4.105 4.340 0.001 0.000 0.243 276 R C 1.909 178.170 176.300 -0.066 0.000 1.143 276 R CA 1.819 57.866 56.100 -0.089 0.000 0.968 276 R CB -0.134 30.105 30.300 -0.101 0.000 0.863 276 R HN 0.130 nan 8.270 nan 0.000 0.444 277 K N 0.226 120.574 120.400 -0.086 0.000 2.404 277 K HA 0.162 4.482 4.320 0.001 0.000 0.194 277 K C -0.627 175.975 176.600 0.004 0.000 1.023 277 K CA 0.035 56.292 56.287 -0.050 0.000 1.094 277 K CB 0.438 32.881 32.500 -0.095 0.000 0.841 277 K HN 0.029 nan 8.250 nan 0.000 0.523 278 S N 0.356 116.061 115.700 0.008 0.000 2.580 278 S HA 0.071 4.542 4.470 0.001 0.000 0.274 278 S C 0.267 174.948 174.600 0.135 0.000 1.329 278 S CA -0.550 57.691 58.200 0.069 0.000 1.036 278 S CB 0.563 63.781 63.200 0.030 0.000 0.919 278 S HN 0.347 nan 8.310 nan 0.000 0.515 279 Y N 2.316 122.651 120.300 0.059 0.000 2.347 279 Y HA 0.325 4.875 4.550 0.001 0.000 0.294 279 Y C 0.125 176.149 175.900 0.207 0.000 1.117 279 Y CA 0.442 58.615 58.100 0.122 0.000 1.184 279 Y CB 0.251 38.731 38.460 0.033 0.000 1.047 279 Y HN 0.611 nan 8.280 nan 0.000 0.546 280 L N -2.031 119.304 121.223 0.187 0.000 2.622 280 L HA 0.698 5.038 4.340 0.001 0.000 0.258 280 L C -2.080 174.777 176.870 -0.022 0.000 0.996 280 L CA -1.381 53.466 54.840 0.012 0.000 0.858 280 L CB 1.891 43.944 42.059 -0.010 0.000 1.449 280 L HN -0.319 nan 8.230 nan 0.000 0.411 281 V N 1.403 121.256 119.914 -0.103 0.000 2.760 281 V HA 0.704 4.825 4.120 0.001 0.000 0.309 281 V C -1.522 174.521 176.094 -0.086 0.000 1.077 281 V CA -0.268 62.026 62.300 -0.010 0.000 0.910 281 V CB 1.945 33.820 31.823 0.086 0.000 1.008 281 V HN 0.686 nan 8.190 nan 0.000 0.424 282 F N 4.437 124.469 119.950 0.137 0.000 2.427 282 F HA 0.811 5.338 4.527 -0.000 0.000 0.346 282 F C 0.501 176.381 175.800 0.135 0.000 1.120 282 F CA -0.055 58.013 58.000 0.114 0.000 1.033 282 F CB 2.082 41.142 39.000 0.100 0.000 1.126 282 F HN 0.605 nan 8.300 nan 0.000 0.462 283 T N 1.069 115.794 114.554 0.286 0.000 2.802 283 T HA 0.291 4.641 4.350 0.001 0.000 0.311 283 T C -0.885 173.902 174.700 0.145 0.000 1.405 283 T CA -0.674 61.554 62.100 0.213 0.000 1.016 283 T CB 1.277 70.259 68.868 0.191 0.000 1.352 283 T HN 0.641 nan 8.240 nan 0.000 0.498 284 D N 0.369 120.838 120.400 0.116 0.000 2.513 284 D HA 0.242 4.883 4.640 0.001 0.000 0.222 284 D C 0.414 176.750 176.300 0.061 0.000 1.210 284 D CA -0.205 53.841 54.000 0.076 0.000 0.825 284 D CB 0.271 41.105 40.800 0.057 0.000 1.037 284 D HN 0.296 nan 8.370 nan 0.000 0.506 285 S N -0.466 115.271 115.700 0.062 0.000 2.523 285 S HA 0.496 4.967 4.470 0.001 0.000 0.275 285 S C 1.519 176.110 174.600 -0.015 0.000 1.281 285 S CA -0.058 58.150 58.200 0.013 0.000 1.050 285 S CB 1.201 64.385 63.200 -0.027 0.000 0.937 285 S HN 0.237 nan 8.310 nan 0.000 0.492 286 G N 4.018 112.794 108.800 -0.040 0.000 2.404 286 G HA2 -0.046 3.915 3.960 0.001 0.000 0.215 286 G HA3 -0.046 3.915 3.960 0.001 0.000 0.215 286 G C 1.411 176.250 174.900 -0.103 0.000 1.174 286 G CA 0.668 45.723 45.100 -0.075 0.000 0.780 286 G HN 0.914 nan 8.290 nan 0.000 0.537 287 G N 0.478 109.228 108.800 -0.083 0.000 2.440 287 G HA2 -0.186 3.774 3.960 0.001 0.000 0.218 287 G HA3 -0.186 3.774 3.960 0.001 0.000 0.218 287 G C 1.765 176.646 174.900 -0.032 0.000 1.154 287 G CA 1.292 46.351 45.100 -0.068 0.000 0.767 287 G HN 0.330 nan 8.290 nan 0.000 0.552 288 V N 0.498 120.411 119.914 -0.002 0.000 2.490 288 V HA -0.216 3.905 4.120 0.001 0.000 0.250 288 V C 2.814 178.937 176.094 0.048 0.000 1.061 288 V CA 2.070 64.422 62.300 0.086 0.000 1.064 288 V CB -0.497 31.413 31.823 0.144 0.000 0.670 288 V HN 0.454 nan 8.190 nan 0.000 0.461 289 Q N -0.421 119.370 119.800 -0.014 0.000 2.224 289 Q HA -0.179 4.161 4.340 0.001 0.000 0.203 289 Q C 2.066 178.019 176.000 -0.078 0.000 0.970 289 Q CA 1.410 57.192 55.803 -0.035 0.000 0.865 289 Q CB -0.024 28.672 28.738 -0.068 0.000 0.922 289 Q HN 0.722 nan 8.270 nan 0.000 0.445 290 E N 0.006 120.113 120.200 -0.156 0.000 2.307 290 E HA -0.047 4.304 4.350 0.001 0.000 0.195 290 E C 1.401 177.992 176.600 -0.016 0.000 0.975 290 E CA 0.307 56.617 56.400 -0.150 0.000 0.878 290 E CB 0.348 29.859 29.700 -0.315 0.000 0.845 290 E HN 0.347 nan 8.360 nan 0.000 0.488 291 E N 1.150 121.340 120.200 -0.017 0.000 2.102 291 E HA 0.006 4.357 4.350 0.001 0.000 0.190 291 E C 2.119 178.719 176.600 0.000 0.000 0.971 291 E CA 0.617 57.005 56.400 -0.021 0.000 0.821 291 E CB 0.017 29.715 29.700 -0.003 0.000 0.777 291 E HN 0.135 nan 8.360 nan 0.000 0.460 292 A N 2.197 125.044 122.820 0.044 0.000 1.883 292 A HA -0.132 4.189 4.320 0.001 0.000 0.217 292 A C -0.340 177.244 177.584 0.000 0.000 1.186 292 A CA 1.409 53.466 52.037 0.034 0.000 0.624 292 A CB -1.485 17.547 19.000 0.054 0.000 0.822 292 A HN 0.130 nan 8.150 nan 0.000 0.444 293 P HA -0.021 nan 4.420 nan 0.000 0.226 293 P C 1.520 178.823 177.300 0.006 0.000 1.153 293 P CA 1.393 64.499 63.100 0.010 0.000 0.777 293 P CB -0.293 31.441 31.700 0.056 0.000 0.794 294 G N -0.743 108.055 108.800 -0.003 0.000 2.443 294 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 294 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 294 G C 1.251 176.126 174.900 -0.043 0.000 1.131 294 G CA 0.588 45.671 45.100 -0.029 0.000 0.775 294 G HN 0.164 nan 8.290 nan 0.000 0.547 295 M N 0.123 119.698 119.600 -0.043 0.000 2.441 295 M HA 0.229 4.709 4.480 0.001 0.000 0.244 295 M C 1.729 178.007 176.300 -0.036 0.000 1.122 295 M CA 0.720 55.993 55.300 -0.045 0.000 1.041 295 M CB -0.095 32.476 32.600 -0.049 0.000 1.438 295 M HN 0.378 nan 8.290 nan 0.000 0.484 296 G N 1.540 110.318 108.800 -0.037 0.000 2.160 296 G HA2 -0.180 3.781 3.960 0.001 0.000 0.244 296 G HA3 -0.180 3.781 3.960 0.001 0.000 0.244 296 G C -0.084 174.761 174.900 -0.092 0.000 1.022 296 G CA -0.053 45.015 45.100 -0.052 0.000 0.741 296 G HN 0.335 nan 8.290 nan 0.000 0.508 297 V N 1.342 121.206 119.914 -0.083 0.000 2.364 297 V HA 0.389 4.509 4.120 0.001 0.000 0.272 297 V C -1.503 174.502 176.094 -0.148 0.000 1.036 297 V CA -1.706 60.528 62.300 -0.110 0.000 0.880 297 V CB 1.513 33.303 31.823 -0.054 0.000 0.991 297 V HN 0.114 nan 8.190 nan 0.000 0.460 298 P HA 0.109 nan 4.420 nan 0.000 0.265 298 P C -0.684 176.521 177.300 -0.159 0.000 1.193 298 P CA 0.202 63.151 63.100 -0.252 0.000 0.765 298 P CB 0.568 32.022 31.700 -0.410 0.000 0.823 299 V N 5.194 125.044 119.914 -0.106 0.000 2.448 299 V HA 0.315 4.436 4.120 0.001 0.000 0.295 299 V C 0.115 176.165 176.094 -0.073 0.000 1.025 299 V CA -0.542 61.716 62.300 -0.071 0.000 0.859 299 V CB 1.457 33.277 31.823 -0.005 0.000 0.988 299 V HN 0.344 nan 8.190 nan 0.000 0.431 300 L N 5.362 126.515 121.223 -0.117 0.000 2.262 300 L HA 0.505 4.846 4.340 0.001 0.000 0.288 300 L C -0.428 176.495 176.870 0.089 0.000 1.035 300 L CA -0.674 54.136 54.840 -0.050 0.000 0.820 300 L CB 1.686 43.636 42.059 -0.182 0.000 1.204 300 L HN 0.374 nan 8.230 nan 0.000 0.424 301 V N 5.432 125.400 119.914 0.090 0.000 2.408 301 V HA 0.141 4.261 4.120 0.001 0.000 0.267 301 V C 0.716 176.877 176.094 0.112 0.000 1.047 301 V CA -0.325 62.035 62.300 0.100 0.000 0.937 301 V CB 1.331 33.194 31.823 0.066 0.000 0.999 301 V HN 0.569 nan 8.190 nan 0.000 0.472 302 L N 7.169 128.464 121.223 0.120 0.000 2.533 302 L HA 0.396 4.737 4.340 0.001 0.000 0.239 302 L C 0.575 177.467 176.870 0.038 0.000 1.376 302 L CA 0.326 55.213 54.840 0.078 0.000 1.240 302 L CB -0.819 41.276 42.059 0.061 0.000 1.487 302 L HN 0.627 nan 8.230 nan 0.000 0.419 303 R N -0.600 119.923 120.500 0.038 0.000 2.739 303 R HA 0.253 4.594 4.340 0.001 0.000 0.271 303 R C -0.479 175.834 176.300 0.023 0.000 1.010 303 R CA -0.924 55.191 56.100 0.024 0.000 0.897 303 R CB 1.930 32.247 30.300 0.029 0.000 1.236 303 R HN 0.012 nan 8.270 nan 0.000 0.466 304 D N 0.368 120.777 120.400 0.015 0.000 2.305 304 D HA -0.010 4.630 4.640 0.001 0.000 0.206 304 D C 0.633 176.945 176.300 0.021 0.000 0.974 304 D CA 1.311 55.320 54.000 0.015 0.000 0.871 304 D CB 0.587 41.392 40.800 0.008 0.000 0.947 304 D HN 0.609 nan 8.370 nan 0.000 0.516 305 T N -3.236 111.332 114.554 0.023 0.000 2.838 305 T HA 0.631 4.982 4.350 0.001 0.000 0.292 305 T C -0.379 174.339 174.700 0.031 0.000 1.113 305 T CA -0.731 61.386 62.100 0.027 0.000 1.008 305 T CB 2.848 71.732 68.868 0.026 0.000 1.259 305 T HN -0.127 nan 8.240 nan 0.000 0.520 306 T N -0.689 113.886 114.554 0.035 0.000 2.886 306 T HA 0.444 4.794 4.350 0.001 0.000 0.330 306 T C -0.788 173.936 174.700 0.041 0.000 1.488 306 T CA -0.479 61.643 62.100 0.036 0.000 1.054 306 T CB 1.905 70.800 68.868 0.044 0.000 1.348 306 T HN 0.656 nan 8.240 nan 0.000 0.489 307 E N 1.096 121.317 120.200 0.034 0.000 2.476 307 E HA 0.266 4.617 4.350 0.001 0.000 0.199 307 E C 0.432 177.071 176.600 0.064 0.000 1.021 307 E CA 0.085 56.506 56.400 0.036 0.000 0.907 307 E CB 0.278 29.983 29.700 0.010 0.000 0.974 307 E HN 0.221 nan 8.360 nan 0.000 0.489 308 R N 1.462 122.008 120.500 0.076 0.000 3.785 308 R HA 0.174 4.514 4.340 0.001 0.000 0.255 308 R C -1.728 174.687 176.300 0.192 0.000 1.485 308 R CA -1.491 54.710 56.100 0.168 0.000 1.555 308 R CB 0.129 30.485 30.300 0.092 0.000 1.362 308 R HN 0.089 nan 8.270 nan 0.000 0.702 309 P HA -0.086 nan 4.420 nan 0.000 0.222 309 P C 0.181 177.533 177.300 0.086 0.000 1.153 309 P CA 0.858 64.018 63.100 0.100 0.000 0.798 309 P CB 0.608 32.351 31.700 0.072 0.000 0.796 310 E N 0.695 120.946 120.200 0.085 0.000 2.049 310 E HA -0.141 4.209 4.350 0.001 0.000 0.198 310 E C 2.443 179.013 176.600 -0.049 0.000 1.007 310 E CA 1.878 58.239 56.400 -0.064 0.000 0.809 310 E CB -1.622 27.883 29.700 -0.325 0.000 0.749 310 E HN 0.263 nan 8.360 nan 0.000 0.450 311 G N 0.751 109.619 108.800 0.113 0.000 2.469 311 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 311 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 311 G C 1.634 176.587 174.900 0.089 0.000 1.150 311 G CA 1.088 46.300 45.100 0.188 0.000 0.763 311 G HN 0.190 nan 8.290 nan 0.000 0.561 312 I N 0.321 120.940 120.570 0.082 0.000 2.202 312 I HA -0.115 4.056 4.170 0.001 0.000 0.242 312 I C 2.747 178.878 176.117 0.023 0.000 1.091 312 I CA 1.228 62.557 61.300 0.048 0.000 1.368 312 I CB -0.308 37.722 38.000 0.050 0.000 1.058 312 I HN 0.249 nan 8.210 nan 0.000 0.410 313 E N 0.982 121.191 120.200 0.014 0.000 2.150 313 E HA -0.175 4.175 4.350 0.001 0.000 0.193 313 E C 2.271 178.862 176.600 -0.016 0.000 0.985 313 E CA 1.203 57.601 56.400 -0.003 0.000 0.814 313 E CB -0.135 29.559 29.700 -0.011 0.000 0.752 313 E HN 0.506 nan 8.360 nan 0.000 0.466 314 A N 0.163 122.969 122.820 -0.023 0.000 1.970 314 A HA 0.130 4.450 4.320 0.001 0.000 0.216 314 A C 1.999 179.573 177.584 -0.016 0.000 1.170 314 A CA 1.320 53.339 52.037 -0.030 0.000 0.645 314 A CB -0.272 18.701 19.000 -0.045 0.000 0.816 314 A HN 0.374 nan 8.150 nan 0.000 0.447 315 G N -2.050 106.746 108.800 -0.006 0.000 2.179 315 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 315 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 315 G C 1.031 175.921 174.900 -0.017 0.000 0.990 315 G CA 1.154 46.247 45.100 -0.011 0.000 0.646 315 G HN 1.252 nan 8.290 nan 0.000 0.517 316 T N -1.202 113.352 114.554 -0.000 0.000 3.023 316 T HA 0.521 4.871 4.350 0.001 0.000 0.266 316 T C 0.972 175.672 174.700 0.001 0.000 1.093 316 T CA 1.028 63.127 62.100 -0.002 0.000 1.129 316 T CB 0.288 69.180 68.868 0.041 0.000 0.899 316 T HN 0.535 nan 8.240 nan 0.000 0.491 317 L N 0.035 121.272 121.223 0.023 0.000 2.354 317 L HA 0.624 4.965 4.340 0.001 0.000 0.264 317 L C -0.620 176.260 176.870 0.017 0.000 1.008 317 L CA -1.203 53.653 54.840 0.026 0.000 0.819 317 L CB 2.519 44.619 42.059 0.069 0.000 1.339 317 L HN -0.123 nan 8.230 nan 0.000 0.420 318 K N 2.412 122.820 120.400 0.013 0.000 2.545 318 K HA 0.412 4.732 4.320 0.001 0.000 0.252 318 K C -1.388 175.234 176.600 0.038 0.000 0.948 318 K CA -0.849 55.450 56.287 0.020 0.000 0.827 318 K CB 2.693 35.198 32.500 0.008 0.000 1.128 318 K HN 0.263 nan 8.250 nan 0.000 0.429 319 L N 6.080 127.328 121.223 0.041 0.000 2.325 319 L HA 0.243 4.583 4.340 0.001 0.000 0.284 319 L C 0.446 177.345 176.870 0.049 0.000 1.089 319 L CA 0.401 55.269 54.840 0.047 0.000 0.836 319 L CB 0.095 42.179 42.059 0.042 0.000 1.184 319 L HN 0.745 nan 8.230 nan 0.000 0.444 320 I N 2.195 122.803 120.570 0.063 0.000 4.240 320 I HA 0.596 4.766 4.170 0.001 0.000 0.331 320 I C 0.919 177.068 176.117 0.054 0.000 1.381 320 I CA 0.107 61.446 61.300 0.066 0.000 1.136 320 I CB -0.208 37.853 38.000 0.101 0.000 1.137 320 I HN 0.703 nan 8.210 nan 0.000 0.411 321 G N 2.678 111.505 108.800 0.044 0.000 2.562 321 G HA2 -0.324 3.637 3.960 0.001 0.000 0.250 321 G HA3 -0.324 3.637 3.960 0.001 0.000 0.250 321 G C 0.439 175.345 174.900 0.010 0.000 1.269 321 G CA 0.525 45.639 45.100 0.022 0.000 0.919 321 G HN 0.740 nan 8.290 nan 0.000 0.574 322 T N -2.601 111.942 114.554 -0.018 0.000 3.111 322 T HA 0.322 4.673 4.350 0.001 0.000 0.284 322 T C 0.491 175.151 174.700 -0.067 0.000 0.983 322 T CA 0.864 62.930 62.100 -0.055 0.000 0.900 322 T CB -0.104 68.719 68.868 -0.075 0.000 1.132 322 T HN 0.796 nan 8.240 nan 0.000 0.531 323 N N 1.967 120.644 118.700 -0.039 0.000 2.452 323 N HA 0.091 4.831 4.740 0.001 0.000 0.266 323 N C 1.397 176.880 175.510 -0.045 0.000 1.175 323 N CA -0.269 52.758 53.050 -0.039 0.000 0.945 323 N CB 0.835 39.311 38.487 -0.019 0.000 1.063 323 N HN 0.265 nan 8.380 nan 0.000 0.472 324 K N 2.952 123.314 120.400 -0.062 0.000 2.077 324 K HA -0.260 4.061 4.320 0.001 0.000 0.213 324 K C 0.857 177.434 176.600 -0.037 0.000 1.051 324 K CA 1.884 58.130 56.287 -0.068 0.000 0.929 324 K CB 0.136 32.598 32.500 -0.064 0.000 0.715 324 K HN 0.584 nan 8.250 nan 0.000 0.451 325 E N 0.280 120.468 120.200 -0.020 0.000 2.150 325 E HA -0.143 4.208 4.350 0.001 0.000 0.193 325 E C 1.638 178.247 176.600 0.015 0.000 0.985 325 E CA 1.166 57.565 56.400 -0.002 0.000 0.814 325 E CB -0.204 29.496 29.700 -0.000 0.000 0.752 325 E HN 0.346 nan 8.360 nan 0.000 0.466 326 N N -0.501 118.208 118.700 0.015 0.000 2.300 326 N HA -0.056 4.685 4.740 0.001 0.000 0.179 326 N C 1.258 176.811 175.510 0.072 0.000 1.016 326 N CA 0.422 53.495 53.050 0.039 0.000 0.876 326 N CB 0.006 38.512 38.487 0.033 0.000 0.979 326 N HN 0.018 nan 8.380 nan 0.000 0.432 327 L N 0.741 121.995 121.223 0.051 0.000 1.994 327 L HA -0.075 4.266 4.340 0.001 0.000 0.208 327 L C 2.062 179.023 176.870 0.152 0.000 1.071 327 L CA 1.282 56.178 54.840 0.093 0.000 0.745 327 L CB -0.627 41.357 42.059 -0.125 0.000 0.892 327 L HN 0.232 nan 8.230 nan 0.000 0.431 328 I N -0.894 119.717 120.570 0.068 0.000 2.099 328 I HA -0.364 3.806 4.170 0.001 0.000 0.239 328 I C 2.467 178.643 176.117 0.098 0.000 1.066 328 I CA 1.433 62.780 61.300 0.079 0.000 1.324 328 I CB -0.418 37.602 38.000 0.033 0.000 1.037 328 I HN 0.225 nan 8.210 nan 0.000 0.401 329 K N 0.443 120.888 120.400 0.075 0.000 2.020 329 K HA -0.275 4.045 4.320 0.001 0.000 0.212 329 K C 2.148 178.800 176.600 0.087 0.000 1.050 329 K CA 2.000 58.328 56.287 0.069 0.000 0.929 329 K CB -0.238 32.294 32.500 0.053 0.000 0.714 329 K HN 0.123 nan 8.250 nan 0.000 0.443 330 E N 0.439 120.702 120.200 0.106 0.000 2.110 330 E HA -0.130 4.221 4.350 0.001 0.000 0.193 330 E C 1.741 178.411 176.600 0.117 0.000 0.988 330 E CA 1.300 57.763 56.400 0.104 0.000 0.804 330 E CB -0.098 29.670 29.700 0.113 0.000 0.745 330 E HN 0.345 nan 8.360 nan 0.000 0.458 331 A N 0.383 123.316 122.820 0.187 0.000 1.855 331 A HA -0.142 4.179 4.320 0.001 0.000 0.215 331 A C 2.245 179.920 177.584 0.152 0.000 1.191 331 A CA 1.387 53.544 52.037 0.200 0.000 0.613 331 A CB -0.824 18.410 19.000 0.390 0.000 0.829 331 A HN 0.301 nan 8.150 nan 0.000 0.442 332 L N -0.381 120.919 121.223 0.130 0.000 2.042 332 L HA -0.253 4.088 4.340 0.001 0.000 0.210 332 L C 2.476 179.403 176.870 0.094 0.000 1.076 332 L CA 1.894 56.792 54.840 0.097 0.000 0.749 332 L CB -0.838 41.265 42.059 0.072 0.000 0.893 332 L HN 0.494 nan 8.230 nan 0.000 0.432 333 D N 0.587 121.040 120.400 0.089 0.000 2.126 333 D HA -0.227 4.413 4.640 0.001 0.000 0.190 333 D C 2.240 178.604 176.300 0.107 0.000 1.001 333 D CA 1.675 55.724 54.000 0.081 0.000 0.841 333 D CB -0.121 40.719 40.800 0.066 0.000 0.949 333 D HN 0.212 nan 8.370 nan 0.000 0.446 334 L N -0.353 120.948 121.223 0.130 0.000 2.093 334 L HA -0.116 4.224 4.340 0.001 0.000 0.208 334 L C 2.697 179.765 176.870 0.330 0.000 1.085 334 L CA 0.582 55.544 54.840 0.203 0.000 0.755 334 L CB -0.367 41.797 42.059 0.174 0.000 0.904 334 L HN 0.178 nan 8.230 nan 0.000 0.435 335 L N -0.515 120.867 121.223 0.264 0.000 2.093 335 L HA -0.176 4.165 4.340 0.001 0.000 0.208 335 L C 1.806 178.727 176.870 0.085 0.000 1.085 335 L CA 0.972 55.918 54.840 0.176 0.000 0.755 335 L CB -0.409 41.686 42.059 0.061 0.000 0.904 335 L HN 0.264 nan 8.230 nan 0.000 0.435 336 D N -1.068 119.383 120.400 0.085 0.000 2.346 336 D HA 0.006 4.647 4.640 0.001 0.000 0.206 336 D C 0.256 176.595 176.300 0.065 0.000 1.001 336 D CA 0.538 54.571 54.000 0.054 0.000 0.871 336 D CB 0.068 40.895 40.800 0.045 0.000 0.943 336 D HN 0.182 nan 8.370 nan 0.000 0.518 337 N N 1.419 120.174 118.700 0.093 0.000 2.626 337 N HA 0.013 4.753 4.740 0.001 0.000 0.242 337 N C 1.023 176.604 175.510 0.119 0.000 1.005 337 N CA -0.263 52.839 53.050 0.086 0.000 0.905 337 N CB 2.085 40.616 38.487 0.073 0.000 1.128 337 N HN -0.119 nan 8.380 nan 0.000 0.512 338 K N 2.370 122.833 120.400 0.105 0.000 2.152 338 K HA -0.138 4.183 4.320 0.001 0.000 0.206 338 K C 0.715 177.382 176.600 0.112 0.000 1.048 338 K CA 1.486 57.844 56.287 0.119 0.000 0.933 338 K CB 0.377 32.924 32.500 0.079 0.000 0.721 338 K HN 0.532 nan 8.250 nan 0.000 0.447 339 E N -0.128 120.119 120.200 0.079 0.000 2.077 339 E HA -0.101 4.250 4.350 0.001 0.000 0.193 339 E C 2.045 178.678 176.600 0.055 0.000 0.989 339 E CA 1.377 57.811 56.400 0.057 0.000 0.800 339 E CB -0.024 29.701 29.700 0.041 0.000 0.746 339 E HN 0.232 nan 8.360 nan 0.000 0.452 340 S N -0.076 115.663 115.700 0.065 0.000 2.402 340 S HA -0.150 4.321 4.470 0.001 0.000 0.229 340 S C 1.741 176.358 174.600 0.029 0.000 1.021 340 S CA 0.645 58.871 58.200 0.044 0.000 0.974 340 S CB -0.237 62.995 63.200 0.052 0.000 0.800 340 S HN 0.364 nan 8.310 nan 0.000 0.484 341 H N 1.584 120.635 119.070 -0.032 0.000 2.284 341 H HA -0.056 4.501 4.556 0.001 0.000 0.304 341 H C 1.282 176.547 175.328 -0.105 0.000 1.069 341 H CA 1.632 57.615 56.048 -0.108 0.000 1.327 341 H CB -0.203 29.468 29.762 -0.152 0.000 1.387 341 H HN 0.234 nan 8.280 nan 0.000 0.498 342 D N 0.637 121.081 120.400 0.074 0.000 2.218 342 D HA -0.123 4.518 4.640 0.001 0.000 0.204 342 D C 2.214 178.495 176.300 -0.032 0.000 0.976 342 D CA 0.661 54.675 54.000 0.023 0.000 0.853 342 D CB -0.141 40.694 40.800 0.057 0.000 0.939 342 D HN 0.394 nan 8.370 nan 0.000 0.481 343 K N 0.155 120.537 120.400 -0.029 0.000 2.026 343 K HA -0.106 4.214 4.320 0.001 0.000 0.208 343 K C 2.007 178.568 176.600 -0.064 0.000 1.048 343 K CA 1.053 57.320 56.287 -0.033 0.000 0.929 343 K CB 0.005 32.492 32.500 -0.020 0.000 0.713 343 K HN 0.081 nan 8.250 nan 0.000 0.439 344 M N -0.149 119.382 119.600 -0.115 0.000 2.193 344 M HA -0.017 4.463 4.480 0.001 0.000 0.265 344 M C 2.353 178.557 176.300 -0.159 0.000 1.071 344 M CA 1.215 56.431 55.300 -0.140 0.000 1.140 344 M CB -0.112 32.372 32.600 -0.193 0.000 1.369 344 M HN 0.243 nan 8.290 nan 0.000 0.423 345 A N 0.194 122.879 122.820 -0.225 0.000 1.978 345 A HA -0.187 4.134 4.320 0.001 0.000 0.220 345 A C 1.955 179.491 177.584 -0.080 0.000 1.170 345 A CA 1.533 53.460 52.037 -0.183 0.000 0.636 345 A CB -0.504 18.389 19.000 -0.179 0.000 0.810 345 A HN 0.603 nan 8.150 nan 0.000 0.448 346 Q N -0.917 118.851 119.800 -0.055 0.000 2.319 346 Q HA 0.367 4.708 4.340 0.001 0.000 0.209 346 Q C 0.626 176.616 176.000 -0.016 0.000 0.884 346 Q CA 0.084 55.873 55.803 -0.023 0.000 0.938 346 Q CB 0.150 28.883 28.738 -0.010 0.000 1.098 346 Q HN 0.605 nan 8.270 nan 0.000 0.517 347 A N 1.410 124.213 122.820 -0.028 0.000 2.540 347 A HA 0.376 4.697 4.320 0.001 0.000 0.239 347 A C 0.243 177.826 177.584 -0.001 0.000 1.061 347 A CA 0.088 52.115 52.037 -0.018 0.000 0.758 347 A CB 0.107 19.092 19.000 -0.025 0.000 0.991 347 A HN 0.335 nan 8.150 nan 0.000 0.502 348 A N 3.223 126.046 122.820 0.005 0.000 2.522 348 A HA 0.294 4.614 4.320 0.001 0.000 0.256 348 A C 0.642 178.252 177.584 0.045 0.000 1.086 348 A CA -0.251 51.803 52.037 0.030 0.000 0.763 348 A CB -0.385 18.621 19.000 0.011 0.000 1.024 348 A HN 0.888 nan 8.150 nan 0.000 0.502 349 N N 3.871 122.625 118.700 0.090 0.000 2.427 349 N HA 0.126 4.866 4.740 0.001 0.000 0.269 349 N C -1.410 174.178 175.510 0.129 0.000 1.235 349 N CA -1.897 51.219 53.050 0.110 0.000 0.934 349 N CB 0.907 39.469 38.487 0.126 0.000 1.121 349 N HN 0.362 nan 8.380 nan 0.000 0.480 350 P HA -0.056 nan 4.420 nan 0.000 0.237 350 P C 0.098 177.304 177.300 -0.157 0.000 1.178 350 P CA 0.946 63.958 63.100 -0.147 0.000 0.766 350 P CB 0.019 31.470 31.700 -0.416 0.000 0.876 351 Y N 0.174 120.567 120.300 0.155 0.000 2.466 351 Y HA 0.473 5.023 4.550 0.001 0.000 0.272 351 Y C 1.551 177.425 175.900 -0.044 0.000 1.169 351 Y CA 0.549 58.694 58.100 0.075 0.000 1.285 351 Y CB 0.117 38.594 38.460 0.027 0.000 1.078 351 Y HN 0.003 nan 8.280 nan 0.000 0.523 352 G N 0.191 108.974 108.800 -0.028 0.000 2.337 352 G HA2 0.073 4.033 3.960 0.001 0.000 0.310 352 G HA3 0.073 4.033 3.960 0.001 0.000 0.310 352 G C -0.992 173.715 174.900 -0.322 0.000 1.534 352 G CA -0.299 44.486 45.100 -0.524 0.000 0.982 352 G HN 0.088 nan 8.290 nan 0.000 0.672 353 D N -1.154 118.980 120.400 -0.443 0.000 2.398 353 D HA 0.396 5.037 4.640 0.001 0.000 0.210 353 D C 1.616 177.857 176.300 -0.099 0.000 1.094 353 D CA 0.844 54.821 54.000 -0.037 0.000 0.839 353 D CB 0.327 41.276 40.800 0.249 0.000 0.963 353 D HN 2.149 nan 8.370 nan 0.000 0.506 354 G N -0.035 108.609 108.800 -0.260 0.000 2.144 354 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 354 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 354 G C 0.082 174.561 174.900 -0.702 0.000 0.988 354 G CA 0.043 44.870 45.100 -0.454 0.000 0.659 354 G HN 0.293 nan 8.290 nan 0.000 0.522 355 F N 0.314 120.188 119.950 -0.127 0.000 2.814 355 F HA 0.606 5.133 4.527 0.000 0.000 0.326 355 F C 1.909 177.644 175.800 -0.107 0.000 1.159 355 F CA 0.271 58.218 58.000 -0.087 0.000 1.234 355 F CB 0.299 39.275 39.000 -0.040 0.000 1.016 355 F HN 0.208 nan 8.300 nan 0.000 0.510 356 A N 0.412 123.198 122.820 -0.056 0.000 1.933 356 A HA -0.041 4.280 4.320 0.001 0.000 0.218 356 A C 2.460 180.001 177.584 -0.072 0.000 1.175 356 A CA 1.893 53.886 52.037 -0.072 0.000 0.628 356 A CB -0.749 18.184 19.000 -0.111 0.000 0.814 356 A HN 0.362 nan 8.150 nan 0.000 0.444 357 A N 0.557 123.328 122.820 -0.082 0.000 1.908 357 A HA -0.249 4.072 4.320 0.001 0.000 0.218 357 A C 1.868 179.399 177.584 -0.088 0.000 1.181 357 A CA 1.954 53.922 52.037 -0.114 0.000 0.627 357 A CB -0.881 18.061 19.000 -0.098 0.000 0.818 357 A HN 0.694 nan 8.150 nan 0.000 0.445 358 N N -0.633 118.073 118.700 0.011 0.000 2.120 358 N HA -0.136 4.605 4.740 0.001 0.000 0.188 358 N C 1.925 177.439 175.510 0.006 0.000 1.024 358 N CA 1.482 54.555 53.050 0.039 0.000 0.852 358 N CB -0.217 38.345 38.487 0.125 0.000 1.003 358 N HN 0.473 nan 8.380 nan 0.000 0.424 359 R N 0.529 121.038 120.500 0.015 0.000 2.092 359 R HA 0.002 4.343 4.340 0.001 0.000 0.231 359 R C 2.064 178.314 176.300 -0.083 0.000 1.119 359 R CA 0.909 57.016 56.100 0.011 0.000 0.970 359 R CB -0.400 29.948 30.300 0.080 0.000 0.864 359 R HN 0.289 nan 8.270 nan 0.000 0.440 360 I N 0.997 121.456 120.570 -0.185 0.000 2.179 360 I HA -0.309 3.862 4.170 0.001 0.000 0.242 360 I C 2.303 178.214 176.117 -0.344 0.000 1.088 360 I CA 1.411 62.429 61.300 -0.469 0.000 1.357 360 I CB -0.308 37.247 38.000 -0.742 0.000 1.051 360 I HN 0.150 nan 8.210 nan 0.000 0.409 361 L N 0.479 121.566 121.223 -0.226 0.000 2.046 361 L HA -0.210 4.130 4.340 0.001 0.000 0.208 361 L C 2.884 179.798 176.870 0.074 0.000 1.077 361 L CA 1.401 56.174 54.840 -0.112 0.000 0.747 361 L CB -0.830 41.156 42.059 -0.122 0.000 0.896 361 L HN 0.259 nan 8.230 nan 0.000 0.432 362 A N 0.116 122.953 122.820 0.029 0.000 1.933 362 A HA -0.179 4.141 4.320 0.001 0.000 0.218 362 A C 2.548 180.128 177.584 -0.006 0.000 1.175 362 A CA 1.763 53.828 52.037 0.048 0.000 0.628 362 A CB -0.630 18.387 19.000 0.028 0.000 0.814 362 A HN 0.419 nan 8.150 nan 0.000 0.444 363 A N 0.051 122.786 122.820 -0.142 0.000 1.877 363 A HA -0.103 4.218 4.320 0.001 0.000 0.216 363 A C 2.131 179.692 177.584 -0.037 0.000 1.186 363 A CA 1.588 53.401 52.037 -0.372 0.000 0.620 363 A CB -0.614 18.003 19.000 -0.639 0.000 0.822 363 A HN 0.505 nan 8.150 nan 0.000 0.443 364 I N -0.642 120.007 120.570 0.132 0.000 2.226 364 I HA -0.269 3.902 4.170 0.001 0.000 0.245 364 I C 2.488 178.873 176.117 0.447 0.000 1.100 364 I CA 1.594 63.102 61.300 0.347 0.000 1.374 364 I CB -0.331 37.893 38.000 0.374 0.000 1.057 364 I HN 0.295 nan 8.210 nan 0.000 0.413 365 K N 0.342 120.959 120.400 0.361 0.000 2.032 365 K HA -0.206 4.114 4.320 0.001 0.000 0.209 365 K C 2.347 179.068 176.600 0.201 0.000 1.048 365 K CA 1.787 58.233 56.287 0.265 0.000 0.927 365 K CB -0.333 32.268 32.500 0.169 0.000 0.712 365 K HN 0.174 nan 8.250 nan 0.000 0.441 366 S N 0.410 116.200 115.700 0.150 0.000 2.387 366 S HA -0.272 4.199 4.470 0.001 0.000 0.230 366 S C 1.980 176.652 174.600 0.120 0.000 1.035 366 S CA 1.906 60.177 58.200 0.117 0.000 1.014 366 S CB -0.275 62.987 63.200 0.103 0.000 0.836 366 S HN 0.477 nan 8.310 nan 0.000 0.466 367 H N -0.780 118.311 119.070 0.034 0.000 2.343 367 H HA 0.118 4.675 4.556 0.001 0.000 0.303 367 H C 1.609 176.834 175.328 -0.172 0.000 1.068 367 H CA 2.074 58.059 56.048 -0.105 0.000 1.359 367 H CB -0.416 29.199 29.762 -0.244 0.000 1.402 367 H HN 0.498 nan 8.280 nan 0.000 0.515 368 F N 0.551 120.570 119.950 0.116 0.000 2.234 368 F HA 0.079 4.607 4.527 0.001 0.000 0.296 368 F C 1.956 177.740 175.800 -0.027 0.000 1.089 368 F CA 1.076 59.096 58.000 0.033 0.000 1.343 368 F CB 0.157 39.221 39.000 0.105 0.000 1.040 368 F HN 0.267 nan 8.300 nan 0.000 0.498 369 E N -0.408 119.887 120.200 0.157 0.000 2.498 369 E HA 0.032 4.383 4.350 0.001 0.000 0.203 369 E C -0.183 176.436 176.600 0.032 0.000 1.013 369 E CA 0.039 56.479 56.400 0.068 0.000 0.927 369 E CB 0.094 29.817 29.700 0.038 0.000 1.012 369 E HN 0.298 nan 8.360 nan 0.000 0.482 370 E N 1.455 121.666 120.200 0.019 0.000 2.328 370 E HA -0.191 4.159 4.350 0.001 0.000 0.233 370 E C -0.234 176.381 176.600 0.026 0.000 1.219 370 E CA 0.752 57.155 56.400 0.006 0.000 0.717 370 E CB -1.705 27.983 29.700 -0.020 0.000 1.210 370 E HN 0.342 nan 8.360 nan 0.000 0.381 371 T N -2.520 112.060 114.554 0.043 0.000 2.912 371 T HA 0.302 4.653 4.350 0.001 0.000 0.280 371 T C 0.218 174.951 174.700 0.056 0.000 0.989 371 T CA -1.134 60.991 62.100 0.042 0.000 0.995 371 T CB 1.160 70.051 68.868 0.039 0.000 1.077 371 T HN -0.086 nan 8.240 nan 0.000 0.531 372 D N 1.569 122.001 120.400 0.052 0.000 2.923 372 D HA -0.043 4.598 4.640 0.001 0.000 0.220 372 D C 0.489 176.842 176.300 0.087 0.000 1.099 372 D CA 0.610 54.648 54.000 0.063 0.000 0.807 372 D CB 0.160 40.992 40.800 0.053 0.000 1.155 372 D HN 0.500 nan 8.370 nan 0.000 0.524 373 R N 4.174 124.744 120.500 0.116 0.000 2.421 373 R HA 0.121 4.462 4.340 0.001 0.000 0.305 373 R C -2.116 174.296 176.300 0.187 0.000 1.039 373 R CA -1.192 55.020 56.100 0.186 0.000 1.003 373 R CB 0.403 30.839 30.300 0.227 0.000 0.959 373 R HN 0.242 nan 8.270 nan 0.000 0.427 374 P HA 0.046 nan 4.420 nan 0.000 0.271 374 P C -0.943 176.514 177.300 0.262 0.000 1.216 374 P CA -0.088 63.111 63.100 0.166 0.000 0.776 374 P CB 0.979 32.733 31.700 0.090 0.000 0.881 375 E N 1.288 121.600 120.200 0.187 0.000 2.318 375 E HA 0.111 4.461 4.350 0.001 0.000 0.265 375 E C -0.252 176.470 176.600 0.203 0.000 1.069 375 E CA -0.698 55.806 56.400 0.174 0.000 0.893 375 E CB 0.597 30.359 29.700 0.104 0.000 1.076 375 E HN 0.381 nan 8.360 nan 0.000 0.414 376 D N 1.423 121.931 120.400 0.180 0.000 2.419 376 D HA -0.072 4.569 4.640 0.001 0.000 0.236 376 D C -0.350 176.065 176.300 0.191 0.000 1.165 376 D CA 0.301 54.419 54.000 0.195 0.000 0.882 376 D CB 0.201 41.072 40.800 0.119 0.000 1.201 376 D HN 0.256 nan 8.370 nan 0.000 0.443 377 F N 1.922 121.929 119.950 0.094 0.000 2.541 377 F HA 0.171 4.699 4.527 0.001 0.000 0.378 377 F C 0.129 175.955 175.800 0.043 0.000 1.068 377 F CA -0.472 57.571 58.000 0.071 0.000 1.199 377 F CB -0.039 39.008 39.000 0.079 0.000 1.091 377 F HN 0.147 nan 8.300 nan 0.000 0.555 378 I N 7.901 128.124 120.570 -0.577 0.000 2.337 378 I HA 0.163 4.334 4.170 0.001 0.000 0.291 378 I C -0.020 175.597 176.117 -0.833 0.000 1.046 378 I CA -0.458 60.525 61.300 -0.528 0.000 1.324 378 I CB 0.575 38.417 38.000 -0.264 0.000 1.409 378 I HN 0.362 nan 8.210 nan 0.000 0.494 379 V N 0.000 119.562 119.914 -0.587 0.000 2.409 379 V HA 0.000 4.121 4.120 0.001 0.000 0.244 379 V CA 0.000 62.042 62.300 -0.429 0.000 1.235 379 V CB 0.000 31.669 31.823 -0.258 0.000 1.184 379 V HN 0.000 nan 8.190 nan 0.000 0.556