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 2w8j_1_A DATA FIRST_RESID 22 DATA SEQUENCE RDLLSKFDGL IAERQKLLDS GVTDPFAIVM EQVKSPTEAV IRGKDTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKEA LEKFGSGTNG SRMLNGTFHD HMEVEQALRD DATA SEQUENCE FYGTTGAIVF STGYMANLGI ISTLAGKGEY VILDADSHAS IYDGCQQGNA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PKEPAKLVVL EGVYSMLGDI APLKEMVAVA DATA SEQUENCE KKHGAMVLVD EAHSMGFFGP NGRGVYEAQG LEGQIDFVVG TFSKSVGTVG DATA SEQUENCE GFVVSNHPKF EAVRLACRPY IFTASLPPSV VATATTSIRK LMTAHEKRER DATA SEQUENCE LWSNARALHG GLKAMGFRLG TETCDSAIVA VMLEDQEQAA MMWQALLDGG DATA SEQUENCE LYVNMARPPA TPAGTFLLRC SICAEHTPAQ IQTVLGMFQA AGRAVGVIG 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.286 176.300 -0.023 0.000 0.893 22 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 22 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 23 D N -0.091 120.293 120.400 -0.028 0.000 2.895 23 D HA 0.236 4.881 4.640 0.009 0.000 0.320 23 D C 0.577 176.847 176.300 -0.049 0.000 1.249 23 D CA -0.868 53.116 54.000 -0.027 0.000 0.997 23 D CB 0.228 41.023 40.800 -0.009 0.000 1.430 23 D HN 0.393 nan 8.370 nan 0.000 0.558 24 L N -0.878 120.321 121.223 -0.039 0.000 2.353 24 L HA 0.005 4.351 4.340 0.009 0.000 0.220 24 L C 1.519 178.318 176.870 -0.118 0.000 1.133 24 L CA 0.767 55.568 54.840 -0.066 0.000 0.798 24 L CB -0.431 41.616 42.059 -0.019 0.000 0.922 24 L HN 0.254 nan 8.230 nan 0.000 0.445 25 L N -1.995 119.205 121.223 -0.039 0.000 2.585 25 L HA 0.087 4.432 4.340 0.009 0.000 0.226 25 L C 2.331 179.159 176.870 -0.069 0.000 1.113 25 L CA 0.425 55.284 54.840 0.033 0.000 0.876 25 L CB -0.064 42.136 42.059 0.235 0.000 1.072 25 L HN -0.018 nan 8.230 nan 0.000 0.468 26 S N 0.741 116.379 115.700 -0.103 0.000 2.400 26 S HA -0.234 4.242 4.470 0.009 0.000 0.232 26 S C 1.897 176.399 174.600 -0.162 0.000 1.025 26 S CA 1.583 59.729 58.200 -0.090 0.000 0.993 26 S CB -0.254 62.902 63.200 -0.074 0.000 0.808 26 S HN 0.589 nan 8.310 nan 0.000 0.478 27 K N 0.449 120.645 120.400 -0.340 0.000 2.360 27 K HA -0.069 4.256 4.320 0.009 0.000 0.201 27 K C 0.693 177.062 176.600 -0.385 0.000 1.046 27 K CA 1.244 57.284 56.287 -0.412 0.000 0.940 27 K CB -0.442 31.724 32.500 -0.557 0.000 0.748 27 K HN 0.325 nan 8.250 nan 0.000 0.465 28 F N 1.749 121.688 119.950 -0.019 0.000 2.727 28 F HA 0.151 4.683 4.527 0.008 0.000 0.302 28 F C 1.141 176.932 175.800 -0.015 0.000 1.097 28 F CA -0.491 57.497 58.000 -0.020 0.000 1.330 28 F CB -0.017 38.971 39.000 -0.020 0.000 1.084 28 F HN -0.049 nan 8.300 nan 0.000 0.578 29 D N 0.565 121.025 120.400 0.100 0.000 2.158 29 D HA -0.163 4.482 4.640 0.009 0.000 0.197 29 D C 2.527 178.859 176.300 0.054 0.000 0.995 29 D CA 1.589 55.627 54.000 0.065 0.000 0.846 29 D CB -0.619 40.195 40.800 0.024 0.000 0.941 29 D HN 0.353 nan 8.370 nan 0.000 0.456 30 G N 0.607 109.433 108.800 0.044 0.000 2.421 30 G HA2 -0.183 3.782 3.960 0.009 0.000 0.216 30 G HA3 -0.183 3.782 3.960 0.009 0.000 0.216 30 G C 1.800 176.727 174.900 0.044 0.000 1.171 30 G CA 0.267 45.388 45.100 0.034 0.000 0.775 30 G HN 0.262 nan 8.290 nan 0.000 0.543 31 L N 0.025 121.289 121.223 0.068 0.000 2.093 31 L HA 0.013 4.359 4.340 0.009 0.000 0.208 31 L C 2.826 179.721 176.870 0.042 0.000 1.085 31 L CA 0.515 55.387 54.840 0.053 0.000 0.755 31 L CB -0.329 41.773 42.059 0.073 0.000 0.904 31 L HN 0.198 nan 8.230 nan 0.000 0.435 32 I N -0.031 120.573 120.570 0.058 0.000 2.179 32 I HA -0.285 3.890 4.170 0.009 0.000 0.242 32 I C 2.816 178.955 176.117 0.036 0.000 1.088 32 I CA 1.250 62.576 61.300 0.043 0.000 1.357 32 I CB -0.430 37.602 38.000 0.054 0.000 1.051 32 I HN 0.192 nan 8.210 nan 0.000 0.409 33 A N 0.353 123.194 122.820 0.036 0.000 1.940 33 A HA -0.244 4.082 4.320 0.009 0.000 0.219 33 A C 2.170 179.772 177.584 0.030 0.000 1.176 33 A CA 1.839 53.894 52.037 0.030 0.000 0.631 33 A CB -0.599 18.416 19.000 0.026 0.000 0.814 33 A HN 0.456 nan 8.150 nan 0.000 0.446 34 E N -1.009 119.210 120.200 0.032 0.000 2.072 34 E HA -0.205 4.150 4.350 0.009 0.000 0.191 34 E C 2.281 178.907 176.600 0.044 0.000 0.985 34 E CA 1.311 57.732 56.400 0.034 0.000 0.801 34 E CB -0.119 29.598 29.700 0.029 0.000 0.750 34 E HN 0.495 nan 8.360 nan 0.000 0.452 35 R N 1.126 121.653 120.500 0.044 0.000 2.081 35 R HA -0.183 4.162 4.340 0.009 0.000 0.235 35 R C 2.187 178.517 176.300 0.051 0.000 1.131 35 R CA 1.662 57.798 56.100 0.060 0.000 0.960 35 R CB -0.388 29.945 30.300 0.056 0.000 0.856 35 R HN 0.019 nan 8.270 nan 0.000 0.436 36 Q N 0.749 120.573 119.800 0.039 0.000 2.170 36 Q HA -0.142 4.203 4.340 0.009 0.000 0.203 36 Q C 1.824 177.842 176.000 0.030 0.000 0.976 36 Q CA 2.101 57.924 55.803 0.032 0.000 0.858 36 Q CB -0.204 28.550 28.738 0.027 0.000 0.907 36 Q HN 0.433 nan 8.270 nan 0.000 0.433 37 K N -0.686 119.733 120.400 0.031 0.000 2.057 37 K HA -0.160 4.165 4.320 0.009 0.000 0.207 37 K C 1.913 178.531 176.600 0.030 0.000 1.049 37 K CA 1.257 57.561 56.287 0.029 0.000 0.931 37 K CB -0.305 32.212 32.500 0.029 0.000 0.714 37 K HN 0.295 nan 8.250 nan 0.000 0.440 38 L N 1.582 122.828 121.223 0.039 0.000 2.012 38 L HA -0.149 4.196 4.340 0.009 0.000 0.210 38 L C 1.919 178.803 176.870 0.024 0.000 1.073 38 L CA 1.643 56.504 54.840 0.036 0.000 0.748 38 L CB -0.433 41.660 42.059 0.056 0.000 0.891 38 L HN 0.243 nan 8.230 nan 0.000 0.431 39 L N -0.712 120.527 121.223 0.028 0.000 2.141 39 L HA -0.189 4.156 4.340 0.009 0.000 0.209 39 L C 2.070 178.954 176.870 0.024 0.000 1.094 39 L CA 1.015 55.870 54.840 0.025 0.000 0.763 39 L CB -0.851 41.225 42.059 0.028 0.000 0.908 39 L HN 0.269 nan 8.230 nan 0.000 0.437 40 D N -0.214 120.199 120.400 0.022 0.000 2.265 40 D HA -0.164 4.481 4.640 0.009 0.000 0.208 40 D C 2.315 178.626 176.300 0.017 0.000 0.977 40 D CA 1.516 55.527 54.000 0.018 0.000 0.871 40 D CB -0.049 40.761 40.800 0.017 0.000 0.925 40 D HN 0.357 nan 8.370 nan 0.000 0.485 41 S N -1.109 114.602 115.700 0.018 0.000 2.515 41 S HA 0.091 4.566 4.470 0.009 0.000 0.231 41 S C 1.824 176.437 174.600 0.022 0.000 0.987 41 S CA 0.926 59.136 58.200 0.017 0.000 0.936 41 S CB 0.042 63.252 63.200 0.017 0.000 0.766 41 S HN 0.337 nan 8.310 nan 0.000 0.528 42 G N -0.092 108.723 108.800 0.026 0.000 2.157 42 G HA2 -0.214 3.751 3.960 0.009 0.000 0.239 42 G HA3 -0.214 3.751 3.960 0.009 0.000 0.239 42 G C 0.044 174.970 174.900 0.044 0.000 0.982 42 G CA -0.014 45.104 45.100 0.029 0.000 0.650 42 G HN 0.603 nan 8.290 nan 0.000 0.527 43 V N 1.482 121.431 119.914 0.059 0.000 2.834 43 V HA 0.499 4.625 4.120 0.009 0.000 0.301 43 V C 1.426 177.590 176.094 0.117 0.000 1.066 43 V CA 0.316 62.680 62.300 0.108 0.000 1.052 43 V CB 1.436 33.339 31.823 0.133 0.000 1.021 43 V HN 0.348 nan 8.190 nan 0.000 0.480 44 T N 2.921 117.590 114.554 0.191 0.000 2.946 44 T HA -0.041 4.315 4.350 0.009 0.000 0.311 44 T C 0.148 174.949 174.700 0.169 0.000 1.063 44 T CA 0.048 62.267 62.100 0.198 0.000 1.139 44 T CB -0.039 68.982 68.868 0.256 0.000 0.994 44 T HN 0.779 nan 8.240 nan 0.000 0.547 45 D N 4.130 124.574 120.400 0.073 0.000 2.389 45 D HA 0.033 4.678 4.640 0.009 0.000 0.263 45 D C -1.112 175.094 176.300 -0.157 0.000 1.255 45 D CA -1.990 51.987 54.000 -0.039 0.000 0.914 45 D CB 1.071 41.882 40.800 0.017 0.000 1.116 45 D HN 0.197 nan 8.370 nan 0.000 0.502 46 P HA -0.044 nan 4.420 nan 0.000 0.237 46 P C 0.376 177.213 177.300 -0.771 0.000 1.178 46 P CA 0.501 62.926 63.100 -1.126 0.000 0.766 46 P CB -0.007 30.409 31.700 -2.140 0.000 0.876 47 F N -0.652 119.249 119.950 -0.081 0.000 2.668 47 F HA 0.504 5.036 4.527 0.009 0.000 0.301 47 F C 1.470 177.279 175.800 0.015 0.000 1.106 47 F CA -0.552 57.433 58.000 -0.025 0.000 1.289 47 F CB -0.253 38.714 39.000 -0.055 0.000 1.006 47 F HN -0.095 nan 8.300 nan 0.000 0.535 48 A N 0.050 122.945 122.820 0.125 0.000 2.594 48 A HA 0.388 4.713 4.320 0.009 0.000 0.292 48 A C 0.223 177.862 177.584 0.092 0.000 1.026 48 A CA -0.166 51.931 52.037 0.100 0.000 0.983 48 A CB -0.158 18.888 19.000 0.076 0.000 1.233 48 A HN 0.025 nan 8.150 nan 0.000 0.519 49 I N 1.443 122.085 120.570 0.120 0.000 2.618 49 I HA 0.120 4.295 4.170 0.009 0.000 0.284 49 I C -0.177 175.961 176.117 0.037 0.000 1.146 49 I CA 0.469 61.831 61.300 0.103 0.000 1.425 49 I CB 1.095 39.189 38.000 0.158 0.000 1.383 49 I HN -0.007 nan 8.210 nan 0.000 0.562 50 V N 7.280 127.201 119.914 0.012 0.000 2.448 50 V HA 0.327 4.453 4.120 0.009 0.000 0.295 50 V C 0.329 176.402 176.094 -0.035 0.000 1.025 50 V CA -0.829 61.467 62.300 -0.007 0.000 0.859 50 V CB 1.823 33.649 31.823 0.005 0.000 0.988 50 V HN 0.517 nan 8.190 nan 0.000 0.431 51 M N 3.896 123.467 119.600 -0.047 0.000 2.319 51 M HA 0.306 4.792 4.480 0.009 0.000 0.343 51 M C 1.013 177.301 176.300 -0.021 0.000 1.364 51 M CA 0.273 55.541 55.300 -0.053 0.000 1.292 51 M CB -0.064 32.501 32.600 -0.058 0.000 1.432 51 M HN 0.693 nan 8.290 nan 0.000 0.448 52 E N 1.745 121.935 120.200 -0.018 0.000 2.107 52 E HA -0.095 4.261 4.350 0.009 0.000 0.191 52 E C -0.000 176.601 176.600 0.002 0.000 0.982 52 E CA 0.991 57.387 56.400 -0.006 0.000 0.809 52 E CB 0.349 30.045 29.700 -0.008 0.000 0.756 52 E HN 0.655 nan 8.360 nan 0.000 0.459 53 Q N -0.004 119.796 119.800 -0.000 0.000 2.389 53 Q HA 0.497 4.842 4.340 0.009 0.000 0.277 53 Q C -1.515 174.494 176.000 0.016 0.000 1.082 53 Q CA -0.606 55.205 55.803 0.013 0.000 0.810 53 Q CB 3.357 32.097 28.738 0.005 0.000 1.374 53 Q HN -0.116 nan 8.270 nan 0.000 0.422 54 V N 2.467 122.413 119.914 0.054 0.000 2.409 54 V HA 0.206 4.331 4.120 0.009 0.000 0.290 54 V C 0.216 176.327 176.094 0.029 0.000 1.017 54 V CA -0.529 61.812 62.300 0.067 0.000 0.841 54 V CB 1.327 33.250 31.823 0.168 0.000 1.003 54 V HN 0.739 nan 8.190 nan 0.000 0.426 55 K N 2.315 122.647 120.400 -0.114 0.000 2.186 55 K HA 0.157 4.482 4.320 0.009 0.000 0.202 55 K C 0.765 177.010 176.600 -0.592 0.000 1.052 55 K CA 1.033 57.185 56.287 -0.224 0.000 0.965 55 K CB 0.343 32.751 32.500 -0.154 0.000 0.746 55 K HN 0.785 nan 8.250 nan 0.000 0.457 56 S N -1.652 113.626 115.700 -0.703 0.000 2.655 56 S HA 0.219 4.694 4.470 0.009 0.000 0.266 56 S C -2.743 171.564 174.600 -0.488 0.000 1.149 56 S CA -1.134 56.492 58.200 -0.957 0.000 0.818 56 S CB 1.333 64.246 63.200 -0.479 0.000 1.130 56 S HN -0.295 nan 8.310 nan 0.000 0.476 57 P HA 0.037 nan 4.420 nan 0.000 0.225 57 P C 1.127 178.350 177.300 -0.128 0.000 1.148 57 P CA 1.812 64.887 63.100 -0.043 0.000 0.779 57 P CB -0.185 31.502 31.700 -0.023 0.000 0.780 58 T N -5.596 108.851 114.554 -0.178 0.000 3.040 58 T HA 0.249 4.604 4.350 0.009 0.000 0.266 58 T C 0.230 174.900 174.700 -0.049 0.000 1.005 58 T CA -0.245 61.764 62.100 -0.151 0.000 0.906 58 T CB -0.045 68.698 68.868 -0.208 0.000 1.082 58 T HN 0.022 nan 8.240 nan 0.000 0.531 59 E N 0.497 120.647 120.200 -0.083 0.000 2.275 59 E HA 0.744 5.099 4.350 0.009 0.000 0.270 59 E C -1.114 175.447 176.600 -0.065 0.000 0.882 59 E CA -0.998 55.365 56.400 -0.061 0.000 0.758 59 E CB 2.342 31.994 29.700 -0.080 0.000 1.195 59 E HN 0.377 nan 8.360 nan 0.000 0.419 60 A N 1.727 124.522 122.820 -0.042 0.000 2.569 60 A HA 0.753 5.078 4.320 0.009 0.000 0.290 60 A C -1.297 176.265 177.584 -0.038 0.000 1.136 60 A CA -0.683 51.329 52.037 -0.040 0.000 0.710 60 A CB 1.544 20.515 19.000 -0.049 0.000 1.303 60 A HN 0.317 nan 8.150 nan 0.000 0.413 61 V N 1.222 121.115 119.914 -0.034 0.000 2.357 61 V HA 0.495 4.620 4.120 0.009 0.000 0.284 61 V C -0.687 175.386 176.094 -0.036 0.000 1.018 61 V CA 0.005 62.286 62.300 -0.031 0.000 0.841 61 V CB 0.755 32.564 31.823 -0.023 0.000 0.991 61 V HN 0.602 nan 8.190 nan 0.000 0.437 62 I N 4.968 125.514 120.570 -0.040 0.000 2.466 62 I HA 0.516 4.691 4.170 0.009 0.000 0.289 62 I C 0.457 176.555 176.117 -0.030 0.000 1.026 62 I CA -0.857 60.418 61.300 -0.042 0.000 1.078 62 I CB 1.811 39.776 38.000 -0.058 0.000 1.249 62 I HN 0.592 nan 8.210 nan 0.000 0.429 63 R N 3.914 124.402 120.500 -0.019 0.000 3.525 63 R HA -0.209 4.136 4.340 0.009 0.000 0.276 63 R C 0.968 177.257 176.300 -0.018 0.000 1.116 63 R CA 0.654 56.745 56.100 -0.014 0.000 0.745 63 R CB -1.879 28.412 30.300 -0.016 0.000 1.185 63 R HN 1.198 nan 8.270 nan 0.000 0.454 64 G N -0.588 108.201 108.800 -0.018 0.000 2.168 64 G HA2 -0.386 3.579 3.960 0.009 0.000 0.263 64 G HA3 -0.386 3.579 3.960 0.009 0.000 0.263 64 G C -0.048 174.839 174.900 -0.022 0.000 0.977 64 G CA 0.943 46.033 45.100 -0.017 0.000 0.659 64 G HN 0.398 nan 8.290 nan 0.000 0.533 65 K N 0.801 121.184 120.400 -0.028 0.000 2.292 65 K HA 0.432 4.757 4.320 0.009 0.000 0.257 65 K C -0.964 175.616 176.600 -0.033 0.000 0.940 65 K CA -1.066 55.202 56.287 -0.032 0.000 0.811 65 K CB 1.429 33.904 32.500 -0.042 0.000 1.120 65 K HN 0.028 nan 8.250 nan 0.000 0.428 66 D N 2.274 122.656 120.400 -0.031 0.000 2.450 66 D HA 0.058 4.703 4.640 0.009 0.000 0.247 66 D C -0.458 175.824 176.300 -0.030 0.000 1.162 66 D CA 0.677 54.659 54.000 -0.030 0.000 0.879 66 D CB 0.880 41.663 40.800 -0.027 0.000 1.163 66 D HN 0.333 nan 8.370 nan 0.000 0.472 67 T N 2.427 116.966 114.554 -0.026 0.000 2.921 67 T HA 0.407 4.762 4.350 0.009 0.000 0.297 67 T C 0.550 175.254 174.700 0.007 0.000 1.013 67 T CA -0.626 61.464 62.100 -0.016 0.000 0.990 67 T CB 1.137 69.996 68.868 -0.015 0.000 1.023 67 T HN 0.143 nan 8.240 nan 0.000 0.447 68 I N 3.061 123.645 120.570 0.022 0.000 2.496 68 I HA 0.216 4.391 4.170 0.009 0.000 0.285 68 I C -0.052 176.132 176.117 0.113 0.000 1.080 68 I CA -0.449 60.888 61.300 0.062 0.000 1.404 68 I CB 0.566 38.602 38.000 0.061 0.000 1.403 68 I HN 0.353 nan 8.210 nan 0.000 0.539 69 L N 7.357 128.666 121.223 0.144 0.000 2.265 69 L HA 0.242 4.587 4.340 0.009 0.000 0.288 69 L C 0.108 177.135 176.870 0.262 0.000 1.058 69 L CA -0.147 54.810 54.840 0.196 0.000 0.809 69 L CB 1.061 43.186 42.059 0.110 0.000 1.179 69 L HN 0.549 nan 8.230 nan 0.000 0.429 70 L N 3.127 124.484 121.223 0.224 0.000 3.431 70 L HA 0.442 4.787 4.340 0.009 0.000 0.316 70 L C 0.527 177.414 176.870 0.028 0.000 1.305 70 L CA 0.302 55.220 54.840 0.130 0.000 0.995 70 L CB 0.848 42.940 42.059 0.056 0.000 1.411 70 L HN 0.578 nan 8.230 nan 0.000 0.610 71 G N -1.669 107.181 108.800 0.084 0.000 5.084 71 G HA2 0.213 4.178 3.960 0.009 0.000 0.241 71 G HA3 0.213 4.178 3.960 0.009 0.000 0.241 71 G C 0.609 175.535 174.900 0.044 0.000 0.918 71 G CA 0.559 45.646 45.100 -0.022 0.000 0.754 71 G HN 0.252 nan 8.290 nan 0.000 0.478 72 T N -3.560 110.941 114.554 -0.089 0.000 3.003 72 T HA 0.147 4.502 4.350 0.009 0.000 0.261 72 T C 1.075 175.783 174.700 0.013 0.000 1.003 72 T CA -0.072 62.056 62.100 0.047 0.000 0.917 72 T CB -0.288 68.619 68.868 0.065 0.000 1.084 72 T HN 0.509 nan 8.240 nan 0.000 0.522 73 Y N 0.817 121.044 120.300 -0.122 0.000 3.825 73 Y HA -0.171 4.385 4.550 0.009 0.000 0.221 73 Y C 0.589 176.153 175.900 -0.561 0.000 1.195 73 Y CA 0.243 58.058 58.100 -0.476 0.000 1.699 73 Y CB -2.800 35.536 38.460 -0.207 0.000 1.531 73 Y HN 0.387 nan 8.280 nan 0.000 0.640 74 N N 0.228 118.766 118.700 -0.269 0.000 3.271 74 N HA 0.157 4.902 4.740 0.009 0.000 0.303 74 N C 0.706 176.167 175.510 -0.082 0.000 1.415 74 N CA -0.282 52.697 53.050 -0.117 0.000 1.159 74 N CB -0.231 38.234 38.487 -0.035 0.000 1.432 74 N HN 0.274 nan 8.380 nan 0.000 0.521 75 Y N 0.230 120.555 120.300 0.041 0.000 2.207 75 Y HA -0.093 4.462 4.550 0.008 0.000 0.287 75 Y C 1.747 177.548 175.900 -0.164 0.000 1.156 75 Y CA 1.153 59.184 58.100 -0.115 0.000 1.182 75 Y CB 0.062 38.427 38.460 -0.159 0.000 0.979 75 Y HN 0.375 nan 8.280 nan 0.000 0.521 76 M N -1.174 118.487 119.600 0.101 0.000 2.356 76 M HA 0.334 4.820 4.480 0.009 0.000 0.262 76 M C 1.308 177.629 176.300 0.034 0.000 1.097 76 M CA 0.629 55.961 55.300 0.054 0.000 0.991 76 M CB -0.397 32.275 32.600 0.120 0.000 1.450 76 M HN 0.381 nan 8.290 nan 0.000 0.495 77 G N 1.431 110.243 108.800 0.020 0.000 2.225 77 G HA2 -0.266 3.699 3.960 0.009 0.000 0.267 77 G HA3 -0.266 3.699 3.960 0.009 0.000 0.267 77 G C 0.767 175.703 174.900 0.059 0.000 1.024 77 G CA 0.349 45.462 45.100 0.022 0.000 0.784 77 G HN 0.347 nan 8.290 nan 0.000 0.507 78 M N 0.634 120.266 119.600 0.054 0.000 2.492 78 M HA -0.009 4.476 4.480 0.009 0.000 0.262 78 M C 2.683 178.996 176.300 0.022 0.000 1.090 78 M CA 1.904 57.227 55.300 0.040 0.000 1.110 78 M CB -1.492 31.125 32.600 0.028 0.000 1.407 78 M HN 0.585 nan 8.290 nan 0.000 0.470 79 T N -2.435 112.137 114.554 0.030 0.000 2.929 79 T HA -0.097 4.258 4.350 0.009 0.000 0.271 79 T C 1.213 175.779 174.700 -0.223 0.000 1.085 79 T CA 0.946 63.002 62.100 -0.074 0.000 1.125 79 T CB -0.474 68.361 68.868 -0.054 0.000 0.874 79 T HN 0.280 nan 8.240 nan 0.000 0.494 80 F N 1.280 121.220 119.950 -0.017 0.000 2.683 80 F HA 0.364 4.897 4.527 0.009 0.000 0.306 80 F C 0.809 176.602 175.800 -0.013 0.000 1.102 80 F CA -1.336 56.655 58.000 -0.015 0.000 1.244 80 F CB 0.362 39.350 39.000 -0.020 0.000 1.029 80 F HN 0.155 nan 8.300 nan 0.000 0.545 81 D N 3.172 123.629 120.400 0.095 0.000 2.458 81 D HA -0.010 4.635 4.640 0.009 0.000 0.243 81 D C -1.538 174.786 176.300 0.041 0.000 1.146 81 D CA -1.185 52.852 54.000 0.060 0.000 0.877 81 D CB 1.682 42.500 40.800 0.031 0.000 1.176 81 D HN 0.044 nan 8.370 nan 0.000 0.461 82 P HA -0.125 nan 4.420 nan 0.000 0.218 82 P C 0.710 178.020 177.300 0.017 0.000 1.149 82 P CA 0.844 63.965 63.100 0.035 0.000 0.817 82 P CB 0.455 32.176 31.700 0.035 0.000 0.785 83 D N -0.148 120.260 120.400 0.013 0.000 2.117 83 D HA -0.083 4.562 4.640 0.009 0.000 0.198 83 D C 2.167 178.464 176.300 -0.006 0.000 0.982 83 D CA 0.935 54.939 54.000 0.006 0.000 0.828 83 D CB -0.510 40.293 40.800 0.006 0.000 0.967 83 D HN 0.008 nan 8.370 nan 0.000 0.464 84 V N 1.977 121.882 119.914 -0.015 0.000 2.287 84 V HA -0.224 3.901 4.120 0.009 0.000 0.248 84 V C 2.529 178.599 176.094 -0.041 0.000 1.053 84 V CA 1.068 63.347 62.300 -0.036 0.000 1.027 84 V CB -0.264 31.532 31.823 -0.045 0.000 0.646 84 V HN 0.164 nan 8.190 nan 0.000 0.447 85 I N 0.576 121.123 120.570 -0.039 0.000 2.226 85 I HA -0.201 3.975 4.170 0.009 0.000 0.245 85 I C 2.707 178.812 176.117 -0.020 0.000 1.100 85 I CA 1.931 63.203 61.300 -0.045 0.000 1.374 85 I CB -1.695 36.279 38.000 -0.043 0.000 1.057 85 I HN 0.312 nan 8.210 nan 0.000 0.413 86 A N 0.903 123.720 122.820 -0.005 0.000 1.902 86 A HA -0.131 4.194 4.320 0.009 0.000 0.217 86 A C 2.572 180.162 177.584 0.010 0.000 1.181 86 A CA 2.031 54.071 52.037 0.006 0.000 0.623 86 A CB -0.777 18.230 19.000 0.011 0.000 0.818 86 A HN 0.414 nan 8.150 nan 0.000 0.443 87 A N -0.550 122.272 122.820 0.004 0.000 1.933 87 A HA 0.130 4.456 4.320 0.009 0.000 0.218 87 A C 2.386 179.978 177.584 0.013 0.000 1.175 87 A CA 1.909 53.952 52.037 0.011 0.000 0.628 87 A CB -1.303 17.693 19.000 -0.005 0.000 0.814 87 A HN 0.709 nan 8.150 nan 0.000 0.444 88 G N -0.323 108.473 108.800 -0.007 0.000 2.402 88 G HA2 -0.200 3.765 3.960 0.009 0.000 0.216 88 G HA3 -0.200 3.765 3.960 0.009 0.000 0.216 88 G C 1.680 176.589 174.900 0.016 0.000 1.162 88 G CA 1.018 46.114 45.100 -0.007 0.000 0.777 88 G HN 0.565 nan 8.290 nan 0.000 0.539 89 K N 0.220 120.628 120.400 0.012 0.000 2.057 89 K HA -0.075 4.250 4.320 0.009 0.000 0.207 89 K C 2.359 178.983 176.600 0.040 0.000 1.049 89 K CA 1.250 57.550 56.287 0.021 0.000 0.931 89 K CB -0.172 32.336 32.500 0.013 0.000 0.714 89 K HN 0.464 nan 8.250 nan 0.000 0.440 90 E N 0.943 121.171 120.200 0.046 0.000 2.077 90 E HA -0.207 4.148 4.350 0.009 0.000 0.193 90 E C 1.941 178.610 176.600 0.115 0.000 0.989 90 E CA 1.108 57.547 56.400 0.064 0.000 0.800 90 E CB -0.040 29.698 29.700 0.062 0.000 0.746 90 E HN 0.303 nan 8.360 nan 0.000 0.452 91 A N 1.071 123.974 122.820 0.138 0.000 1.902 91 A HA -0.134 4.191 4.320 0.009 0.000 0.217 91 A C 2.217 179.939 177.584 0.230 0.000 1.181 91 A CA 1.053 53.229 52.037 0.232 0.000 0.623 91 A CB -0.651 18.432 19.000 0.137 0.000 0.818 91 A HN 0.330 nan 8.150 nan 0.000 0.443 92 L N -0.826 120.476 121.223 0.132 0.000 2.012 92 L HA -0.230 4.115 4.340 0.009 0.000 0.210 92 L C 2.709 179.639 176.870 0.100 0.000 1.073 92 L CA 1.922 56.828 54.840 0.110 0.000 0.748 92 L CB -0.352 41.745 42.059 0.063 0.000 0.891 92 L HN 0.522 nan 8.230 nan 0.000 0.431 93 E N 0.445 120.688 120.200 0.072 0.000 2.077 93 E HA -0.218 4.137 4.350 0.009 0.000 0.193 93 E C 2.065 178.669 176.600 0.007 0.000 0.989 93 E CA 1.623 58.044 56.400 0.035 0.000 0.800 93 E CB 0.068 29.779 29.700 0.020 0.000 0.746 93 E HN 0.274 nan 8.360 nan 0.000 0.452 94 K N -1.591 118.816 120.400 0.012 0.000 2.211 94 K HA 0.045 4.371 4.320 0.009 0.000 0.201 94 K C 1.018 177.414 176.600 -0.340 0.000 1.052 94 K CA 0.816 56.999 56.287 -0.173 0.000 0.973 94 K CB 0.156 32.541 32.500 -0.191 0.000 0.766 94 K HN 0.158 nan 8.250 nan 0.000 0.466 95 F N -0.248 119.749 119.950 0.080 0.000 2.767 95 F HA 0.253 4.785 4.527 0.009 0.000 0.323 95 F C 0.879 176.799 175.800 0.200 0.000 1.091 95 F CA 0.116 58.206 58.000 0.151 0.000 1.192 95 F CB 1.392 40.562 39.000 0.282 0.000 1.056 95 F HN 0.080 nan 8.300 nan 0.000 0.571 96 G N 0.793 109.752 108.800 0.265 0.000 2.698 96 G HA2 -0.230 3.735 3.960 0.009 0.000 0.225 96 G HA3 -0.230 3.735 3.960 0.009 0.000 0.225 96 G C 0.733 175.738 174.900 0.175 0.000 1.345 96 G CA -0.133 45.082 45.100 0.191 0.000 0.871 96 G HN 0.393 nan 8.290 nan 0.000 0.540 97 S N -0.857 114.915 115.700 0.120 0.000 2.528 97 S HA 0.536 5.011 4.470 0.009 0.000 0.219 97 S C 1.221 175.856 174.600 0.059 0.000 0.985 97 S CA 1.317 59.564 58.200 0.078 0.000 0.914 97 S CB 0.426 63.658 63.200 0.054 0.000 0.776 97 S HN 2.454 nan 8.310 nan 0.000 0.526 98 G N 0.057 108.899 108.800 0.071 0.000 2.576 98 G HA2 0.421 4.386 3.960 0.009 0.000 0.290 98 G HA3 0.421 4.386 3.960 0.009 0.000 0.290 98 G C 0.140 175.023 174.900 -0.027 0.000 1.442 98 G CA 0.042 45.144 45.100 0.004 0.000 0.792 98 G HN 0.200 nan 8.290 nan 0.000 0.491 99 T N -2.353 112.089 114.554 -0.187 0.000 3.040 99 T HA 0.100 4.456 4.350 0.009 0.000 0.252 99 T C 1.210 175.872 174.700 -0.064 0.000 1.064 99 T CA 1.176 63.096 62.100 -0.299 0.000 1.110 99 T CB -0.108 68.368 68.868 -0.654 0.000 0.921 99 T HN 0.811 nan 8.240 nan 0.000 0.480 100 N N 1.056 119.721 118.700 -0.057 0.000 2.753 100 N HA -0.087 4.658 4.740 0.009 0.000 0.251 100 N C 0.088 175.577 175.510 -0.034 0.000 1.097 100 N CA 1.313 54.351 53.050 -0.021 0.000 0.786 100 N CB -1.485 37.015 38.487 0.021 0.000 1.137 100 N HN 0.978 nan 8.380 nan 0.000 0.566 101 G N -2.177 106.575 108.800 -0.080 0.000 2.677 101 G HA2 0.523 4.488 3.960 0.009 0.000 0.291 101 G HA3 0.523 4.488 3.960 0.009 0.000 0.291 101 G C -0.948 173.858 174.900 -0.157 0.000 1.435 101 G CA 0.030 45.077 45.100 -0.087 0.000 0.826 101 G HN 0.199 nan 8.290 nan 0.000 0.491 102 S N -0.556 115.049 115.700 -0.159 0.000 2.568 102 S HA 0.118 4.593 4.470 0.009 0.000 0.282 102 S C 1.777 176.207 174.600 -0.284 0.000 1.338 102 S CA -0.305 57.748 58.200 -0.245 0.000 1.045 102 S CB 0.574 63.633 63.200 -0.235 0.000 0.873 102 S HN 0.516 nan 8.310 nan 0.000 0.516 103 R N 2.847 123.097 120.500 -0.416 0.000 2.159 103 R HA -0.123 4.222 4.340 0.009 0.000 0.237 103 R C 1.952 178.122 176.300 -0.217 0.000 1.131 103 R CA 1.467 57.342 56.100 -0.374 0.000 0.982 103 R CB -0.713 29.254 30.300 -0.556 0.000 0.868 103 R HN 0.801 nan 8.270 nan 0.000 0.453 104 M N -0.197 119.269 119.600 -0.224 0.000 2.562 104 M HA 0.009 4.494 4.480 0.009 0.000 0.257 104 M C 0.711 176.953 176.300 -0.098 0.000 1.099 104 M CA 0.958 56.182 55.300 -0.128 0.000 1.099 104 M CB 0.370 32.875 32.600 -0.158 0.000 1.427 104 M HN 0.017 nan 8.290 nan 0.000 0.489 105 L N -0.863 120.297 121.223 -0.105 0.000 2.960 105 L HA 0.186 4.531 4.340 0.009 0.000 0.214 105 L C 1.312 178.161 176.870 -0.035 0.000 1.481 105 L CA -0.266 54.538 54.840 -0.060 0.000 2.561 105 L CB -0.422 41.603 42.059 -0.056 0.000 2.413 105 L HN 0.164 nan 8.230 nan 0.000 0.875 106 N N 0.252 118.939 118.700 -0.021 0.000 2.270 106 N HA 0.011 4.756 4.740 0.009 0.000 0.198 106 N C 0.947 176.500 175.510 0.072 0.000 1.117 106 N CA 0.719 53.794 53.050 0.042 0.000 0.845 106 N CB 0.525 39.048 38.487 0.060 0.000 0.980 106 N HN 0.470 nan 8.380 nan 0.000 0.486 107 G N -0.217 108.539 108.800 -0.074 0.000 3.189 107 G HA2 0.049 4.014 3.960 0.009 0.000 0.225 107 G HA3 0.049 4.014 3.960 0.009 0.000 0.225 107 G C -0.190 174.439 174.900 -0.452 0.000 1.159 107 G CA -0.064 44.882 45.100 -0.257 0.000 0.763 107 G HN 0.200 nan 8.290 nan 0.000 0.549 108 T N 2.143 116.604 114.554 -0.155 0.000 2.781 108 T HA 0.525 4.880 4.350 0.009 0.000 0.305 108 T C -0.940 173.923 174.700 0.272 0.000 1.001 108 T CA -0.426 61.592 62.100 -0.137 0.000 0.950 108 T CB 0.745 69.586 68.868 -0.045 0.000 0.955 108 T HN -0.025 nan 8.240 nan 0.000 0.471 109 F N 1.751 121.733 119.950 0.053 0.000 2.461 109 F HA 0.377 4.908 4.527 0.008 0.000 0.332 109 F C 2.053 177.911 175.800 0.095 0.000 1.073 109 F CA -1.918 56.159 58.000 0.129 0.000 1.017 109 F CB 0.322 39.354 39.000 0.053 0.000 1.301 109 F HN 0.606 nan 8.300 nan 0.000 0.492 110 H N 0.701 119.816 119.070 0.075 0.000 2.297 110 H HA -0.216 4.345 4.556 0.009 0.000 0.289 110 H C 0.928 176.225 175.328 -0.052 0.000 1.105 110 H CA 2.650 58.695 56.048 -0.004 0.000 1.219 110 H CB 0.140 29.895 29.762 -0.011 0.000 1.351 110 H HN 0.522 nan 8.280 nan 0.000 0.481 111 D N -0.692 119.564 120.400 -0.241 0.000 2.269 111 D HA -0.077 4.568 4.640 0.009 0.000 0.208 111 D C 1.948 178.056 176.300 -0.320 0.000 0.963 111 D CA 0.717 54.517 54.000 -0.333 0.000 0.864 111 D CB -0.214 40.390 40.800 -0.327 0.000 0.936 111 D HN 0.643 nan 8.370 nan 0.000 0.505 112 H N -0.085 118.920 119.070 -0.108 0.000 2.363 112 H HA 0.028 4.590 4.556 0.010 0.000 0.301 112 H C 2.115 177.417 175.328 -0.043 0.000 1.074 112 H CA 0.793 56.809 56.048 -0.053 0.000 1.354 112 H CB 0.031 29.770 29.762 -0.039 0.000 1.397 112 H HN 0.014 nan 8.280 nan 0.000 0.516 113 M N 0.516 120.143 119.600 0.045 0.000 2.175 113 M HA -0.121 4.364 4.480 0.009 0.000 0.264 113 M C 1.868 178.127 176.300 -0.068 0.000 1.063 113 M CA 1.252 56.550 55.300 -0.005 0.000 1.119 113 M CB -0.544 32.047 32.600 -0.016 0.000 1.377 113 M HN 0.367 nan 8.290 nan 0.000 0.415 114 E N -0.205 119.886 120.200 -0.181 0.000 2.058 114 E HA -0.164 4.192 4.350 0.009 0.000 0.194 114 E C 2.200 178.745 176.600 -0.092 0.000 0.997 114 E CA 1.300 57.595 56.400 -0.174 0.000 0.801 114 E CB -0.417 29.123 29.700 -0.266 0.000 0.746 114 E HN 0.308 nan 8.360 nan 0.000 0.450 115 V N 1.352 121.217 119.914 -0.082 0.000 2.427 115 V HA -0.214 3.912 4.120 0.009 0.000 0.248 115 V C 1.873 177.983 176.094 0.027 0.000 1.051 115 V CA 1.760 64.031 62.300 -0.048 0.000 1.048 115 V CB -0.155 31.648 31.823 -0.034 0.000 0.666 115 V HN 0.210 nan 8.190 nan 0.000 0.456 116 E N -0.730 119.506 120.200 0.060 0.000 2.106 116 E HA -0.270 4.085 4.350 0.009 0.000 0.192 116 E C 2.184 178.823 176.600 0.066 0.000 0.984 116 E CA 1.319 57.772 56.400 0.088 0.000 0.806 116 E CB -0.073 29.688 29.700 0.101 0.000 0.750 116 E HN 0.534 nan 8.360 nan 0.000 0.458 117 Q N 0.703 120.526 119.800 0.038 0.000 2.119 117 Q HA -0.080 4.265 4.340 0.009 0.000 0.201 117 Q C 1.891 177.916 176.000 0.042 0.000 0.972 117 Q CA 1.581 57.407 55.803 0.039 0.000 0.847 117 Q CB -0.266 28.483 28.738 0.019 0.000 0.903 117 Q HN 0.248 nan 8.270 nan 0.000 0.433 118 A N 0.072 122.902 122.820 0.017 0.000 1.908 118 A HA -0.165 4.160 4.320 0.009 0.000 0.218 118 A C 2.078 179.699 177.584 0.062 0.000 1.181 118 A CA 1.502 53.551 52.037 0.019 0.000 0.627 118 A CB -0.780 18.197 19.000 -0.038 0.000 0.818 118 A HN 0.450 nan 8.150 nan 0.000 0.445 119 L N -1.175 120.074 121.223 0.043 0.000 2.056 119 L HA -0.177 4.168 4.340 0.009 0.000 0.207 119 L C 2.869 179.875 176.870 0.227 0.000 1.078 119 L CA 1.357 56.251 54.840 0.089 0.000 0.749 119 L CB -0.462 41.573 42.059 -0.040 0.000 0.901 119 L HN 0.352 nan 8.230 nan 0.000 0.433 120 R N 0.016 120.610 120.500 0.157 0.000 2.083 120 R HA -0.181 4.164 4.340 0.009 0.000 0.237 120 R C 1.891 178.282 176.300 0.151 0.000 1.137 120 R CA 1.746 57.939 56.100 0.156 0.000 0.951 120 R CB -0.496 29.869 30.300 0.108 0.000 0.851 120 R HN 0.383 nan 8.270 nan 0.000 0.434 121 D N 0.046 120.518 120.400 0.119 0.000 2.117 121 D HA -0.153 4.492 4.640 0.009 0.000 0.198 121 D C 1.583 177.927 176.300 0.074 0.000 0.982 121 D CA 0.928 54.976 54.000 0.080 0.000 0.828 121 D CB -0.307 40.527 40.800 0.057 0.000 0.967 121 D HN 0.108 nan 8.370 nan 0.000 0.464 122 F N -0.055 119.869 119.950 -0.043 0.000 2.134 122 F HA -0.226 4.306 4.527 0.009 0.000 0.299 122 F C 1.662 177.317 175.800 -0.242 0.000 1.097 122 F CA 1.358 59.255 58.000 -0.172 0.000 1.264 122 F CB -0.030 38.813 39.000 -0.261 0.000 1.001 122 F HN -0.064 nan 8.300 nan 0.000 0.479 123 Y N -0.079 120.374 120.300 0.256 0.000 2.462 123 Y HA 0.295 4.851 4.550 0.010 0.000 0.261 123 Y C 1.645 177.611 175.900 0.110 0.000 1.146 123 Y CA 0.280 58.510 58.100 0.216 0.000 1.283 123 Y CB 0.012 38.628 38.460 0.260 0.000 1.090 123 Y HN 0.106 nan 8.280 nan 0.000 0.526 124 G N 1.769 110.671 108.800 0.170 0.000 2.273 124 G HA2 -0.274 3.691 3.960 0.009 0.000 0.280 124 G HA3 -0.274 3.691 3.960 0.009 0.000 0.280 124 G C 0.099 175.066 174.900 0.111 0.000 1.047 124 G CA 0.561 45.724 45.100 0.105 0.000 0.869 124 G HN 0.425 nan 8.290 nan 0.000 0.502 125 T N -3.805 110.827 114.554 0.130 0.000 2.912 125 T HA 0.697 5.052 4.350 0.009 0.000 0.288 125 T C 1.453 176.194 174.700 0.069 0.000 1.030 125 T CA 0.535 62.681 62.100 0.077 0.000 1.020 125 T CB 1.799 70.698 68.868 0.052 0.000 1.056 125 T HN 0.791 nan 8.240 nan 0.000 0.480 126 T N -1.251 113.331 114.554 0.047 0.000 3.043 126 T HA 0.282 4.637 4.350 0.009 0.000 0.263 126 T C 1.064 175.827 174.700 0.105 0.000 1.094 126 T CA 0.285 62.425 62.100 0.066 0.000 1.127 126 T CB -0.402 68.498 68.868 0.054 0.000 0.905 126 T HN 0.998 nan 8.240 nan 0.000 0.490 127 G N 0.197 109.061 108.800 0.106 0.000 2.416 127 G HA2 0.674 4.639 3.960 0.009 0.000 0.329 127 G HA3 0.674 4.639 3.960 0.009 0.000 0.329 127 G C -1.152 173.894 174.900 0.244 0.000 1.173 127 G CA -0.640 44.610 45.100 0.250 0.000 0.929 127 G HN 0.664 nan 8.290 nan 0.000 0.475 128 A N 1.980 125.018 122.820 0.364 0.000 2.480 128 A HA 0.664 4.989 4.320 0.009 0.000 0.289 128 A C -1.044 176.715 177.584 0.293 0.000 1.044 128 A CA -0.445 51.792 52.037 0.334 0.000 0.761 128 A CB 0.854 19.972 19.000 0.196 0.000 1.289 128 A HN 0.657 nan 8.150 nan 0.000 0.401 129 I N 2.793 123.559 120.570 0.327 0.000 2.418 129 I HA 0.411 4.586 4.170 0.009 0.000 0.287 129 I C -0.553 175.672 176.117 0.181 0.000 1.008 129 I CA -0.984 60.355 61.300 0.066 0.000 1.104 129 I CB 2.016 39.865 38.000 -0.252 0.000 1.264 129 I HN 0.353 nan 8.210 nan 0.000 0.438 130 V N 6.771 126.766 119.914 0.136 0.000 2.481 130 V HA 0.434 4.560 4.120 0.009 0.000 0.286 130 V C -0.295 175.850 176.094 0.085 0.000 1.042 130 V CA -0.272 62.150 62.300 0.203 0.000 0.928 130 V CB 1.481 33.443 31.823 0.231 0.000 0.986 130 V HN 0.394 nan 8.190 nan 0.000 0.462 131 F N 1.354 121.345 119.950 0.068 0.000 2.541 131 F HA 0.347 4.878 4.527 0.007 0.000 0.331 131 F C 1.536 177.323 175.800 -0.023 0.000 1.057 131 F CA -0.394 57.639 58.000 0.054 0.000 0.975 131 F CB 2.023 41.035 39.000 0.020 0.000 1.246 131 F HN 0.398 nan 8.300 nan 0.000 0.484 132 S N -0.688 115.115 115.700 0.172 0.000 2.481 132 S HA -0.005 4.470 4.470 0.009 0.000 0.231 132 S C 0.374 175.018 174.600 0.072 0.000 0.996 132 S CA 1.002 59.253 58.200 0.086 0.000 0.942 132 S CB -0.370 62.858 63.200 0.045 0.000 0.768 132 S HN 0.758 nan 8.310 nan 0.000 0.520 133 T N -3.470 111.135 114.554 0.085 0.000 2.868 133 T HA 0.602 4.957 4.350 0.009 0.000 0.306 133 T C 1.110 175.797 174.700 -0.021 0.000 1.224 133 T CA -0.258 61.865 62.100 0.038 0.000 1.012 133 T CB 1.340 70.252 68.868 0.073 0.000 1.221 133 T HN -0.064 nan 8.240 nan 0.000 0.499 134 G N -0.169 108.586 108.800 -0.073 0.000 2.440 134 G HA2 -0.192 3.773 3.960 0.009 0.000 0.218 134 G HA3 -0.192 3.773 3.960 0.009 0.000 0.218 134 G C 1.081 175.901 174.900 -0.133 0.000 1.154 134 G CA 1.086 46.086 45.100 -0.167 0.000 0.767 134 G HN 0.845 nan 8.290 nan 0.000 0.552 135 Y N 0.908 121.135 120.300 -0.123 0.000 2.114 135 Y HA -0.180 4.375 4.550 0.008 0.000 0.282 135 Y C 2.854 178.681 175.900 -0.122 0.000 1.165 135 Y CA 2.204 60.258 58.100 -0.076 0.000 1.148 135 Y CB -0.105 38.347 38.460 -0.014 0.000 0.972 135 Y HN 0.181 nan 8.280 nan 0.000 0.504 136 M N -0.527 119.126 119.600 0.089 0.000 2.254 136 M HA -0.127 4.358 4.480 0.009 0.000 0.265 136 M C 2.443 178.508 176.300 -0.392 0.000 1.066 136 M CA 1.243 56.539 55.300 -0.007 0.000 1.123 136 M CB -0.312 32.387 32.600 0.166 0.000 1.388 136 M HN 0.448 nan 8.290 nan 0.000 0.425 137 A N 0.883 123.320 122.820 -0.640 0.000 1.877 137 A HA -0.177 4.148 4.320 0.009 0.000 0.216 137 A C 1.938 179.025 177.584 -0.830 0.000 1.186 137 A CA 1.854 53.101 52.037 -1.316 0.000 0.620 137 A CB -0.735 17.756 19.000 -0.848 0.000 0.822 137 A HN 0.434 nan 8.150 nan 0.000 0.443 138 N N -0.334 118.044 118.700 -0.536 0.000 2.106 138 N HA -0.121 4.624 4.740 0.009 0.000 0.188 138 N C 1.681 176.961 175.510 -0.383 0.000 1.029 138 N CA 1.462 54.263 53.050 -0.415 0.000 0.848 138 N CB -0.578 37.705 38.487 -0.340 0.000 1.007 138 N HN 0.400 nan 8.380 nan 0.000 0.423 139 L N 0.857 121.825 121.223 -0.424 0.000 1.990 139 L HA -0.100 4.245 4.340 0.009 0.000 0.213 139 L C 2.069 178.814 176.870 -0.208 0.000 1.072 139 L CA 2.109 56.759 54.840 -0.317 0.000 0.755 139 L CB -1.002 40.889 42.059 -0.280 0.000 0.889 139 L HN 0.182 nan 8.230 nan 0.000 0.432 140 G N -1.040 107.625 108.800 -0.225 0.000 2.394 140 G HA2 -0.239 3.726 3.960 0.009 0.000 0.214 140 G HA3 -0.239 3.726 3.960 0.009 0.000 0.214 140 G C 1.560 176.380 174.900 -0.133 0.000 1.176 140 G CA 0.778 45.820 45.100 -0.096 0.000 0.786 140 G HN 0.387 nan 8.290 nan 0.000 0.533 141 I N 0.870 121.280 120.570 -0.267 0.000 2.252 141 I HA -0.015 4.160 4.170 0.009 0.000 0.245 141 I C 2.553 178.537 176.117 -0.221 0.000 1.102 141 I CA 0.816 61.980 61.300 -0.226 0.000 1.385 141 I CB -0.084 37.753 38.000 -0.271 0.000 1.064 141 I HN 0.176 nan 8.210 nan 0.000 0.414 142 I N -0.164 120.278 120.570 -0.213 0.000 2.202 142 I HA -0.261 3.915 4.170 0.009 0.000 0.242 142 I C 2.497 178.534 176.117 -0.133 0.000 1.091 142 I CA 1.530 62.725 61.300 -0.174 0.000 1.368 142 I CB -0.505 37.394 38.000 -0.167 0.000 1.058 142 I HN 0.311 nan 8.210 nan 0.000 0.410 143 S N -0.761 114.870 115.700 -0.116 0.000 2.453 143 S HA -0.087 4.388 4.470 0.009 0.000 0.231 143 S C 1.783 176.343 174.600 -0.067 0.000 1.005 143 S CA 1.348 59.501 58.200 -0.079 0.000 0.949 143 S CB -0.547 62.619 63.200 -0.057 0.000 0.774 143 S HN 0.362 nan 8.310 nan 0.000 0.510 144 T N 2.147 116.654 114.554 -0.078 0.000 3.010 144 T HA 0.332 4.687 4.350 0.009 0.000 0.252 144 T C 1.655 176.298 174.700 -0.096 0.000 1.047 144 T CA 0.440 62.498 62.100 -0.069 0.000 1.140 144 T CB -0.251 68.583 68.868 -0.056 0.000 0.885 144 T HN 0.244 nan 8.240 nan 0.000 0.464 145 L N 0.688 121.827 121.223 -0.139 0.000 2.072 145 L HA 0.194 4.539 4.340 0.009 0.000 0.205 145 L C 1.282 178.095 176.870 -0.096 0.000 1.079 145 L CA 0.382 55.129 54.840 -0.156 0.000 0.752 145 L CB -0.274 41.625 42.059 -0.267 0.000 0.906 145 L HN 0.154 nan 8.230 nan 0.000 0.436 146 A N -0.114 122.655 122.820 -0.086 0.000 2.258 146 A HA 0.604 4.929 4.320 0.009 0.000 0.316 146 A C 0.153 177.699 177.584 -0.063 0.000 1.279 146 A CA -0.158 51.843 52.037 -0.059 0.000 0.876 146 A CB 0.594 19.564 19.000 -0.051 0.000 1.170 146 A HN 0.209 nan 8.150 nan 0.000 0.520 147 G N 1.065 109.831 108.800 -0.057 0.000 2.642 147 G HA2 0.467 4.432 3.960 0.009 0.000 0.291 147 G HA3 0.467 4.432 3.960 0.009 0.000 0.291 147 G C -0.346 174.506 174.900 -0.079 0.000 1.345 147 G CA -0.841 44.224 45.100 -0.058 0.000 1.043 147 G HN 0.602 nan 8.290 nan 0.000 0.528 148 K N 0.035 120.393 120.400 -0.069 0.000 2.511 148 K HA 0.205 4.531 4.320 0.009 0.000 0.280 148 K C 1.191 177.733 176.600 -0.097 0.000 1.008 148 K CA 1.308 57.546 56.287 -0.083 0.000 1.050 148 K CB 0.597 33.063 32.500 -0.056 0.000 0.889 148 K HN 1.229 nan 8.250 nan 0.000 0.484 149 G N 2.628 111.338 108.800 -0.150 0.000 2.179 149 G HA2 -0.271 3.694 3.960 0.009 0.000 0.260 149 G HA3 -0.271 3.694 3.960 0.009 0.000 0.260 149 G C 0.056 174.829 174.900 -0.211 0.000 0.977 149 G CA 0.403 45.407 45.100 -0.160 0.000 0.641 149 G HN 0.620 nan 8.290 nan 0.000 0.533 150 E N -1.408 118.644 120.200 -0.248 0.000 2.281 150 E HA 0.724 5.080 4.350 0.009 0.000 0.257 150 E C -1.037 175.327 176.600 -0.393 0.000 0.971 150 E CA -1.000 55.294 56.400 -0.176 0.000 0.839 150 E CB 1.189 30.864 29.700 -0.042 0.000 1.238 150 E HN 0.229 nan 8.360 nan 0.000 0.412 151 Y N -0.413 119.884 120.300 -0.004 0.000 2.425 151 Y HA 0.400 4.957 4.550 0.011 0.000 0.344 151 Y C -0.620 175.276 175.900 -0.008 0.000 0.969 151 Y CA -0.944 57.153 58.100 -0.005 0.000 1.052 151 Y CB 1.843 40.301 38.460 -0.003 0.000 1.215 151 Y HN 0.126 nan 8.280 nan 0.000 0.451 152 V N 5.184 125.170 119.914 0.120 0.000 2.409 152 V HA 0.434 4.560 4.120 0.009 0.000 0.291 152 V C -0.682 175.466 176.094 0.090 0.000 1.020 152 V CA -0.695 61.645 62.300 0.066 0.000 0.848 152 V CB 1.219 33.038 31.823 -0.007 0.000 0.990 152 V HN 0.496 nan 8.190 nan 0.000 0.430 153 I N 6.874 127.504 120.570 0.099 0.000 2.355 153 I HA 0.604 4.779 4.170 0.009 0.000 0.288 153 I C -0.295 175.939 176.117 0.197 0.000 0.999 153 I CA -0.088 61.299 61.300 0.146 0.000 1.163 153 I CB 1.444 39.515 38.000 0.118 0.000 1.316 153 I HN 0.589 nan 8.210 nan 0.000 0.454 154 L N 2.200 123.512 121.223 0.149 0.000 2.376 154 L HA 0.735 5.080 4.340 0.009 0.000 0.258 154 L C -0.643 175.985 176.870 -0.404 0.000 1.013 154 L CA -0.889 53.947 54.840 -0.007 0.000 0.822 154 L CB 2.028 43.965 42.059 -0.203 0.000 1.388 154 L HN 0.369 nan 8.230 nan 0.000 0.413 155 D N 1.219 121.265 120.400 -0.591 0.000 2.455 155 D HA 0.126 4.771 4.640 0.009 0.000 0.241 155 D C 1.072 177.108 176.300 -0.441 0.000 1.138 155 D CA 0.770 54.193 54.000 -0.962 0.000 0.877 155 D CB 2.177 42.759 40.800 -0.363 0.000 1.187 155 D HN 0.817 nan 8.370 nan 0.000 0.451 156 A N 4.019 126.616 122.820 -0.371 0.000 1.986 156 A HA -0.190 4.135 4.320 0.009 0.000 0.220 156 A C 1.194 178.822 177.584 0.073 0.000 1.171 156 A CA 1.319 53.317 52.037 -0.066 0.000 0.640 156 A CB 0.050 19.008 19.000 -0.070 0.000 0.811 156 A HN 0.578 nan 8.150 nan 0.000 0.451 157 D N -0.033 120.346 120.400 -0.035 0.000 2.525 157 D HA 0.215 4.860 4.640 0.009 0.000 0.229 157 D C -0.096 176.286 176.300 0.137 0.000 1.202 157 D CA 0.007 53.986 54.000 -0.034 0.000 0.828 157 D CB 0.170 40.761 40.800 -0.348 0.000 1.008 157 D HN 0.182 nan 8.370 nan 0.000 0.493 158 S N 0.295 116.124 115.700 0.215 0.000 2.573 158 S HA -0.062 4.413 4.470 0.009 0.000 0.277 158 S C 0.477 175.240 174.600 0.272 0.000 1.346 158 S CA -0.243 58.087 58.200 0.216 0.000 1.034 158 S CB 0.775 63.916 63.200 -0.097 0.000 0.879 158 S HN 0.382 nan 8.310 nan 0.000 0.528 159 H N 1.169 120.313 119.070 0.123 0.000 3.016 159 H HA 0.010 4.571 4.556 0.008 0.000 0.345 159 H C 1.436 176.845 175.328 0.135 0.000 1.066 159 H CA 0.434 56.541 56.048 0.097 0.000 1.390 159 H CB 0.467 30.246 29.762 0.029 0.000 1.344 159 H HN 0.743 nan 8.280 nan 0.000 0.605 160 A N 3.535 126.070 122.820 -0.474 0.000 1.958 160 A HA -0.266 4.060 4.320 0.009 0.000 0.221 160 A C 2.544 180.098 177.584 -0.050 0.000 1.178 160 A CA 2.321 54.233 52.037 -0.207 0.000 0.642 160 A CB -0.922 17.911 19.000 -0.279 0.000 0.816 160 A HN 0.830 nan 8.150 nan 0.000 0.453 161 S N -0.276 115.423 115.700 -0.002 0.000 2.402 161 S HA -0.076 4.399 4.470 0.009 0.000 0.229 161 S C 1.826 176.307 174.600 -0.199 0.000 1.021 161 S CA 1.315 59.403 58.200 -0.187 0.000 0.974 161 S CB -0.673 62.439 63.200 -0.147 0.000 0.800 161 S HN 0.506 nan 8.310 nan 0.000 0.484 162 I N -0.036 120.497 120.570 -0.061 0.000 2.233 162 I HA -0.104 4.071 4.170 0.009 0.000 0.243 162 I C 2.388 178.415 176.117 -0.150 0.000 1.093 162 I CA 1.386 62.605 61.300 -0.135 0.000 1.380 162 I CB -0.465 37.457 38.000 -0.130 0.000 1.067 162 I HN 0.205 nan 8.210 nan 0.000 0.413 163 Y N 1.242 121.493 120.300 -0.082 0.000 2.165 163 Y HA -0.313 4.242 4.550 0.008 0.000 0.286 163 Y C 2.329 178.179 175.900 -0.083 0.000 1.155 163 Y CA 1.552 59.607 58.100 -0.074 0.000 1.164 163 Y CB -0.288 38.130 38.460 -0.070 0.000 0.978 163 Y HN 0.215 nan 8.280 nan 0.000 0.513 164 D N -1.069 119.357 120.400 0.044 0.000 2.178 164 D HA -0.112 4.533 4.640 0.009 0.000 0.202 164 D C 2.345 178.601 176.300 -0.073 0.000 0.974 164 D CA 1.286 55.280 54.000 -0.011 0.000 0.841 164 D CB -0.777 40.011 40.800 -0.021 0.000 0.953 164 D HN 0.406 nan 8.370 nan 0.000 0.478 165 G N 0.131 108.843 108.800 -0.145 0.000 2.422 165 G HA2 -0.263 3.702 3.960 0.009 0.000 0.218 165 G HA3 -0.263 3.702 3.960 0.009 0.000 0.218 165 G C 1.876 176.720 174.900 -0.093 0.000 1.146 165 G CA 0.913 45.926 45.100 -0.145 0.000 0.769 165 G HN 0.316 nan 8.290 nan 0.000 0.547 166 C N -0.105 119.149 119.300 -0.077 0.000 2.432 166 C HA -0.050 4.416 4.460 0.009 0.000 0.277 166 C C 2.796 177.774 174.990 -0.021 0.000 1.249 166 C CA 1.216 60.204 59.018 -0.051 0.000 1.725 166 C CB -0.671 27.042 27.740 -0.045 0.000 2.028 166 C HN 0.571 nan 8.230 nan 0.000 0.477 167 Q N 1.046 120.848 119.800 0.003 0.000 2.124 167 Q HA -0.216 4.129 4.340 0.009 0.000 0.202 167 Q C 2.043 178.039 176.000 -0.007 0.000 0.977 167 Q CA 1.962 57.769 55.803 0.008 0.000 0.850 167 Q CB -0.495 28.258 28.738 0.024 0.000 0.901 167 Q HN 0.680 nan 8.270 nan 0.000 0.429 168 Q N -0.493 119.297 119.800 -0.016 0.000 2.230 168 Q HA 0.114 4.459 4.340 0.009 0.000 0.202 168 Q C 0.525 176.511 176.000 -0.024 0.000 0.963 168 Q CA 1.153 56.947 55.803 -0.016 0.000 0.866 168 Q CB -0.467 28.259 28.738 -0.020 0.000 0.931 168 Q HN 0.395 nan 8.270 nan 0.000 0.452 169 G N -0.689 108.089 108.800 -0.036 0.000 2.543 169 G HA2 0.229 4.195 3.960 0.009 0.000 0.290 169 G HA3 0.229 4.195 3.960 0.009 0.000 0.290 169 G C -0.331 174.545 174.900 -0.041 0.000 1.310 169 G CA -0.522 44.554 45.100 -0.041 0.000 1.025 169 G HN 0.398 nan 8.290 nan 0.000 0.502 170 N N -0.535 118.136 118.700 -0.049 0.000 2.235 170 N HA 0.402 5.148 4.740 0.009 0.000 0.231 170 N C 0.475 175.937 175.510 -0.079 0.000 1.177 170 N CA -0.302 52.716 53.050 -0.054 0.000 0.874 170 N CB 1.181 39.639 38.487 -0.047 0.000 1.097 170 N HN 0.590 nan 8.380 nan 0.000 0.518 171 A N 0.573 123.340 122.820 -0.088 0.000 2.287 171 A HA 0.280 4.605 4.320 0.009 0.000 0.273 171 A C 0.256 177.754 177.584 -0.144 0.000 1.091 171 A CA -0.304 51.654 52.037 -0.132 0.000 0.817 171 A CB 0.471 19.406 19.000 -0.109 0.000 1.069 171 A HN 0.081 nan 8.150 nan 0.000 0.492 172 E N 0.798 120.847 120.200 -0.251 0.000 2.316 172 E HA 0.263 4.619 4.350 0.009 0.000 0.275 172 E C -0.557 176.021 176.600 -0.037 0.000 1.029 172 E CA -0.056 56.230 56.400 -0.191 0.000 0.871 172 E CB 0.731 30.184 29.700 -0.413 0.000 1.022 172 E HN 0.342 nan 8.360 nan 0.000 0.418 173 I N 3.011 123.594 120.570 0.022 0.000 2.354 173 I HA 0.227 4.403 4.170 0.009 0.000 0.292 173 I C -0.036 176.136 176.117 0.092 0.000 0.989 173 I CA -0.913 60.417 61.300 0.050 0.000 1.188 173 I CB 1.259 39.278 38.000 0.031 0.000 1.342 173 I HN 0.081 nan 8.210 nan 0.000 0.457 174 V N 7.396 127.375 119.914 0.109 0.000 2.380 174 V HA 0.421 4.546 4.120 0.009 0.000 0.286 174 V C 0.285 176.447 176.094 0.114 0.000 1.015 174 V CA -0.811 61.560 62.300 0.119 0.000 0.834 174 V CB 1.498 33.400 31.823 0.132 0.000 1.009 174 V HN 0.634 nan 8.190 nan 0.000 0.428 175 R N 4.152 124.707 120.500 0.093 0.000 2.404 175 R HA 0.664 5.010 4.340 0.009 0.000 0.291 175 R C -0.580 175.790 176.300 0.117 0.000 1.025 175 R CA -0.265 55.866 56.100 0.052 0.000 0.991 175 R CB 1.348 31.679 30.300 0.052 0.000 1.053 175 R HN 0.697 nan 8.270 nan 0.000 0.479 176 F N -0.987 118.975 119.950 0.021 0.000 2.594 176 F HA 0.554 5.086 4.527 0.008 0.000 0.335 176 F C 0.139 175.954 175.800 0.025 0.000 1.058 176 F CA -1.718 56.289 58.000 0.012 0.000 0.981 176 F CB 0.732 39.728 39.000 -0.006 0.000 1.289 176 F HN 0.254 nan 8.300 nan 0.000 0.490 177 R N 1.050 121.680 120.500 0.217 0.000 2.570 177 R HA 0.024 4.369 4.340 0.009 0.000 0.277 177 R C -0.526 175.823 176.300 0.083 0.000 1.039 177 R CA -0.258 55.907 56.100 0.108 0.000 1.065 177 R CB -0.019 30.356 30.300 0.125 0.000 0.964 177 R HN 0.916 nan 8.270 nan 0.000 0.428 178 H N 4.585 123.588 119.070 -0.112 0.000 3.107 178 H HA -0.062 4.499 4.556 0.008 0.000 0.301 178 H C 0.008 175.295 175.328 -0.068 0.000 0.981 178 H CA 1.227 57.162 56.048 -0.189 0.000 1.443 178 H CB 0.229 29.854 29.762 -0.228 0.000 1.479 178 H HN 0.767 nan 8.280 nan 0.000 0.564 179 N N 1.797 120.182 118.700 -0.525 0.000 2.678 179 N HA -0.255 4.491 4.740 0.009 0.000 0.250 179 N C -0.671 174.803 175.510 -0.060 0.000 1.136 179 N CA 1.347 54.194 53.050 -0.338 0.000 0.757 179 N CB -1.291 36.843 38.487 -0.588 0.000 1.135 179 N HN 0.493 nan 8.380 nan 0.000 0.565 180 S N 0.023 115.777 115.700 0.091 0.000 2.473 180 S HA 0.395 4.870 4.470 0.009 0.000 0.312 180 S C 1.493 176.120 174.600 0.045 0.000 1.087 180 S CA -0.588 57.663 58.200 0.085 0.000 1.077 180 S CB 0.437 63.707 63.200 0.116 0.000 1.065 180 S HN 0.107 nan 8.310 nan 0.000 0.510 181 V N 4.934 124.839 119.914 -0.014 0.000 2.392 181 V HA -0.153 3.972 4.120 0.009 0.000 0.249 181 V C 2.530 178.574 176.094 -0.084 0.000 1.059 181 V CA 2.266 64.522 62.300 -0.073 0.000 1.051 181 V CB -0.729 31.070 31.823 -0.040 0.000 0.658 181 V HN 0.901 nan 8.190 nan 0.000 0.455 182 E N 0.096 120.274 120.200 -0.037 0.000 2.077 182 E HA -0.307 4.048 4.350 0.009 0.000 0.193 182 E C 1.940 178.516 176.600 -0.039 0.000 0.989 182 E CA 1.755 58.138 56.400 -0.028 0.000 0.800 182 E CB -0.118 29.579 29.700 -0.006 0.000 0.746 182 E HN 0.647 nan 8.360 nan 0.000 0.452 183 D N -0.317 120.073 120.400 -0.017 0.000 2.183 183 D HA -0.135 4.510 4.640 0.009 0.000 0.203 183 D C 1.977 178.223 176.300 -0.091 0.000 0.969 183 D CA 0.431 54.436 54.000 0.008 0.000 0.842 183 D CB -0.047 40.822 40.800 0.116 0.000 0.957 183 D HN 0.182 nan 8.370 nan 0.000 0.484 184 L N 0.622 121.654 121.223 -0.318 0.000 2.012 184 L HA -0.149 4.196 4.340 0.009 0.000 0.210 184 L C 1.746 178.411 176.870 -0.342 0.000 1.073 184 L CA 1.972 56.423 54.840 -0.649 0.000 0.748 184 L CB -0.900 40.560 42.059 -0.998 0.000 0.891 184 L HN -0.022 nan 8.230 nan 0.000 0.431 185 D N -0.675 119.600 120.400 -0.207 0.000 2.097 185 D HA -0.190 4.455 4.640 0.009 0.000 0.195 185 D C 2.038 178.266 176.300 -0.120 0.000 0.989 185 D CA 1.167 55.114 54.000 -0.090 0.000 0.827 185 D CB 0.082 40.882 40.800 -0.000 0.000 0.966 185 D HN 0.228 nan 8.370 nan 0.000 0.456 186 K N 0.394 120.741 120.400 -0.088 0.000 2.026 186 K HA -0.072 4.254 4.320 0.009 0.000 0.208 186 K C 2.246 178.778 176.600 -0.113 0.000 1.048 186 K CA 0.698 56.942 56.287 -0.072 0.000 0.929 186 K CB -0.232 32.248 32.500 -0.034 0.000 0.713 186 K HN 0.183 nan 8.250 nan 0.000 0.439 187 R N 0.856 121.285 120.500 -0.118 0.000 2.066 187 R HA 0.003 4.348 4.340 0.009 0.000 0.232 187 R C 2.564 178.742 176.300 -0.203 0.000 1.131 187 R CA 0.790 56.826 56.100 -0.106 0.000 0.955 187 R CB -0.862 29.422 30.300 -0.027 0.000 0.851 187 R HN 0.212 nan 8.270 nan 0.000 0.432 188 L N -0.155 120.873 121.223 -0.325 0.000 2.042 188 L HA -0.124 4.221 4.340 0.009 0.000 0.210 188 L C 2.457 178.983 176.870 -0.574 0.000 1.076 188 L CA 1.600 56.140 54.840 -0.500 0.000 0.749 188 L CB -0.851 40.767 42.059 -0.735 0.000 0.893 188 L HN 0.331 nan 8.230 nan 0.000 0.432 189 G N -0.708 107.752 108.800 -0.566 0.000 2.470 189 G HA2 -0.209 3.757 3.960 0.009 0.000 0.220 189 G HA3 -0.209 3.757 3.960 0.009 0.000 0.220 189 G C 1.654 176.480 174.900 -0.124 0.000 1.121 189 G CA 0.201 45.159 45.100 -0.237 0.000 0.766 189 G HN 0.319 nan 8.290 nan 0.000 0.553 190 R N -0.626 119.786 120.500 -0.146 0.000 2.297 190 R HA 0.242 4.588 4.340 0.009 0.000 0.197 190 R C 0.372 176.593 176.300 -0.130 0.000 0.943 190 R CA -0.195 55.845 56.100 -0.101 0.000 1.038 190 R CB -0.043 30.212 30.300 -0.074 0.000 0.957 190 R HN 0.302 nan 8.270 nan 0.000 0.484 191 L N 2.227 123.320 121.223 -0.218 0.000 2.418 191 L HA 0.284 4.629 4.340 0.009 0.000 0.265 191 L C -1.981 174.762 176.870 -0.212 0.000 1.143 191 L CA -2.299 52.346 54.840 -0.326 0.000 0.809 191 L CB 0.133 41.821 42.059 -0.618 0.000 1.124 191 L HN -0.214 nan 8.230 nan 0.000 0.456 192 P HA 0.048 nan 4.420 nan 0.000 0.267 192 P C -0.176 177.094 177.300 -0.050 0.000 1.200 192 P CA -0.297 62.771 63.100 -0.054 0.000 0.772 192 P CB 0.534 32.252 31.700 0.029 0.000 0.855 193 K N 2.048 122.442 120.400 -0.010 0.000 2.103 193 K HA -0.129 4.197 4.320 0.009 0.000 0.204 193 K C 1.755 178.369 176.600 0.024 0.000 1.052 193 K CA 1.394 57.684 56.287 0.005 0.000 0.945 193 K CB -0.265 32.244 32.500 0.014 0.000 0.722 193 K HN 0.578 nan 8.250 nan 0.000 0.443 194 E N 0.875 121.097 120.200 0.037 0.000 2.072 194 E HA -0.045 4.311 4.350 0.009 0.000 0.191 194 E C -1.434 175.208 176.600 0.069 0.000 0.985 194 E CA 0.134 56.563 56.400 0.048 0.000 0.801 194 E CB -0.576 29.150 29.700 0.044 0.000 0.750 194 E HN 0.147 nan 8.360 nan 0.000 0.452 195 P HA 0.056 nan 4.420 nan 0.000 0.269 195 P C -1.184 176.202 177.300 0.143 0.000 1.209 195 P CA 0.106 63.293 63.100 0.145 0.000 0.776 195 P CB 1.184 33.046 31.700 0.270 0.000 0.876 196 A N 3.299 126.190 122.820 0.118 0.000 2.425 196 A HA 0.335 4.660 4.320 0.009 0.000 0.242 196 A C 0.053 177.724 177.584 0.146 0.000 1.077 196 A CA 0.225 52.327 52.037 0.108 0.000 0.781 196 A CB -0.010 19.039 19.000 0.081 0.000 1.020 196 A HN 0.525 nan 8.150 nan 0.000 0.494 197 K N 0.271 120.745 120.400 0.123 0.000 2.464 197 K HA 0.551 4.876 4.320 0.009 0.000 0.253 197 K C -1.825 174.837 176.600 0.103 0.000 0.933 197 K CA -0.645 55.721 56.287 0.132 0.000 0.801 197 K CB 2.250 34.804 32.500 0.091 0.000 1.271 197 K HN 0.437 nan 8.250 nan 0.000 0.430 198 L N 2.908 124.188 121.223 0.095 0.000 2.319 198 L HA 0.371 4.716 4.340 0.009 0.000 0.281 198 L C -1.301 175.613 176.870 0.073 0.000 1.005 198 L CA -0.653 54.236 54.840 0.082 0.000 0.828 198 L CB 1.736 43.819 42.059 0.040 0.000 1.227 198 L HN 0.385 nan 8.230 nan 0.000 0.415 199 V N 6.035 125.994 119.914 0.075 0.000 2.432 199 V HA 0.419 4.545 4.120 0.009 0.000 0.275 199 V C -0.185 175.958 176.094 0.083 0.000 1.043 199 V CA -0.512 61.837 62.300 0.080 0.000 0.925 199 V CB 1.540 33.395 31.823 0.053 0.000 0.985 199 V HN 0.499 nan 8.190 nan 0.000 0.466 200 V N 7.314 127.283 119.914 0.092 0.000 2.384 200 V HA 0.557 4.682 4.120 0.009 0.000 0.287 200 V C -0.166 175.992 176.094 0.107 0.000 1.020 200 V CA -0.380 61.952 62.300 0.052 0.000 0.850 200 V CB 1.399 33.211 31.823 -0.018 0.000 0.987 200 V HN 0.642 nan 8.190 nan 0.000 0.436 201 L N 3.885 125.159 121.223 0.086 0.000 2.350 201 L HA 0.707 5.052 4.340 0.009 0.000 0.260 201 L C -0.383 176.484 176.870 -0.006 0.000 1.015 201 L CA -0.765 54.159 54.840 0.140 0.000 0.821 201 L CB 2.655 44.807 42.059 0.156 0.000 1.370 201 L HN 0.529 nan 8.230 nan 0.000 0.416 202 E N -0.342 119.778 120.200 -0.133 0.000 2.227 202 E HA 0.342 4.697 4.350 0.009 0.000 0.268 202 E C 0.286 176.663 176.600 -0.373 0.000 0.907 202 E CA -0.422 55.702 56.400 -0.460 0.000 0.786 202 E CB 2.305 31.397 29.700 -1.013 0.000 1.191 202 E HN 0.767 nan 8.360 nan 0.000 0.411 203 G N 1.422 110.071 108.800 -0.253 0.000 2.424 203 G HA2 -0.072 3.893 3.960 0.009 0.000 0.214 203 G HA3 -0.072 3.893 3.960 0.009 0.000 0.214 203 G C 0.343 175.132 174.900 -0.185 0.000 1.202 203 G CA 0.399 45.392 45.100 -0.178 0.000 0.793 203 G HN 0.306 nan 8.290 nan 0.000 0.534 204 V N 0.547 120.329 119.914 -0.219 0.000 2.417 204 V HA 0.425 4.550 4.120 0.009 0.000 0.291 204 V C -1.229 174.799 176.094 -0.110 0.000 1.024 204 V CA -1.056 61.202 62.300 -0.070 0.000 0.861 204 V CB 1.335 33.149 31.823 -0.014 0.000 0.985 204 V HN 0.277 nan 8.190 nan 0.000 0.436 205 Y N 2.514 122.866 120.300 0.087 0.000 2.313 205 Y HA 0.195 4.750 4.550 0.009 0.000 0.332 205 Y C 1.710 177.611 175.900 0.002 0.000 1.071 205 Y CA 0.089 58.235 58.100 0.077 0.000 1.169 205 Y CB 1.754 40.302 38.460 0.148 0.000 1.192 205 Y HN 0.762 nan 8.280 nan 0.000 0.487 206 S N 1.571 117.289 115.700 0.030 0.000 2.489 206 S HA -0.150 4.325 4.470 0.009 0.000 0.228 206 S C 1.771 176.377 174.600 0.010 0.000 0.995 206 S CA 0.531 58.636 58.200 -0.159 0.000 0.934 206 S CB -0.138 62.852 63.200 -0.350 0.000 0.771 206 S HN 0.817 nan 8.310 nan 0.000 0.522 207 M N 1.963 121.604 119.600 0.067 0.000 2.064 207 M HA 0.222 4.707 4.480 0.009 0.000 0.260 207 M C 1.643 177.992 176.300 0.081 0.000 1.073 207 M CA 1.772 57.106 55.300 0.057 0.000 1.124 207 M CB -0.550 32.057 32.600 0.011 0.000 1.326 207 M HN 0.336 nan 8.290 nan 0.000 0.410 208 L N -1.658 119.623 121.223 0.097 0.000 2.616 208 L HA 0.340 4.685 4.340 0.009 0.000 0.229 208 L C 1.142 178.107 176.870 0.157 0.000 1.110 208 L CA 0.377 55.288 54.840 0.117 0.000 0.884 208 L CB -0.274 41.849 42.059 0.106 0.000 1.115 208 L HN 0.644 nan 8.230 nan 0.000 0.481 209 G N 1.666 110.568 108.800 0.171 0.000 2.160 209 G HA2 -0.259 3.706 3.960 0.009 0.000 0.251 209 G HA3 -0.259 3.706 3.960 0.009 0.000 0.251 209 G C -0.176 174.861 174.900 0.228 0.000 1.008 209 G CA 0.494 45.713 45.100 0.198 0.000 0.724 209 G HN 0.521 nan 8.290 nan 0.000 0.514 210 D N -0.361 120.182 120.400 0.238 0.000 2.387 210 D HA 0.623 5.268 4.640 0.009 0.000 0.251 210 D C 0.620 177.082 176.300 0.270 0.000 1.141 210 D CA -1.039 53.105 54.000 0.241 0.000 0.987 210 D CB 0.912 41.842 40.800 0.215 0.000 1.116 210 D HN 0.045 nan 8.370 nan 0.000 0.491 211 I N 0.040 120.745 120.570 0.225 0.000 2.437 211 I HA 0.455 4.630 4.170 0.009 0.000 0.298 211 I C 0.533 176.765 176.117 0.192 0.000 0.984 211 I CA -1.213 60.204 61.300 0.194 0.000 1.214 211 I CB 0.863 38.961 38.000 0.162 0.000 1.365 211 I HN 0.593 nan 8.210 nan 0.000 0.469 212 A N 7.771 130.724 122.820 0.222 0.000 2.371 212 A HA 0.524 4.850 4.320 0.009 0.000 0.257 212 A C -2.078 175.572 177.584 0.111 0.000 1.089 212 A CA -1.111 51.050 52.037 0.206 0.000 0.794 212 A CB -0.242 18.962 19.000 0.340 0.000 1.029 212 A HN 0.557 nan 8.150 nan 0.000 0.488 213 P HA 0.139 nan 4.420 nan 0.000 0.230 213 P C 0.625 177.960 177.300 0.058 0.000 1.791 213 P CA -0.005 63.127 63.100 0.053 0.000 1.020 213 P CB -0.007 31.710 31.700 0.028 0.000 1.977 214 L N 0.637 121.902 121.223 0.071 0.000 2.046 214 L HA -0.188 4.157 4.340 0.009 0.000 0.208 214 L C 2.676 179.578 176.870 0.053 0.000 1.077 214 L CA 1.610 56.493 54.840 0.072 0.000 0.747 214 L CB -0.716 41.395 42.059 0.087 0.000 0.896 214 L HN 0.204 nan 8.230 nan 0.000 0.432 215 K N 0.519 120.948 120.400 0.048 0.000 2.044 215 K HA -0.255 4.070 4.320 0.009 0.000 0.210 215 K C 1.943 178.555 176.600 0.020 0.000 1.049 215 K CA 2.033 58.341 56.287 0.035 0.000 0.927 215 K CB 0.097 32.614 32.500 0.029 0.000 0.713 215 K HN 0.211 nan 8.250 nan 0.000 0.443 216 E N 0.142 120.351 120.200 0.016 0.000 2.072 216 E HA -0.077 4.278 4.350 0.009 0.000 0.190 216 E C 1.978 178.572 176.600 -0.009 0.000 0.982 216 E CA 1.279 57.680 56.400 0.001 0.000 0.803 216 E CB -0.031 29.669 29.700 -0.000 0.000 0.755 216 E HN 0.304 nan 8.360 nan 0.000 0.453 217 M N -0.183 119.414 119.600 -0.004 0.000 2.175 217 M HA -0.132 4.354 4.480 0.009 0.000 0.264 217 M C 1.997 178.286 176.300 -0.018 0.000 1.063 217 M CA 0.932 56.216 55.300 -0.027 0.000 1.119 217 M CB 0.012 32.611 32.600 -0.003 0.000 1.377 217 M HN 0.017 nan 8.290 nan 0.000 0.415 218 V N 0.142 120.059 119.914 0.006 0.000 2.427 218 V HA -0.227 3.898 4.120 0.009 0.000 0.248 218 V C 2.572 178.665 176.094 -0.003 0.000 1.051 218 V CA 1.882 64.185 62.300 0.006 0.000 1.048 218 V CB -1.188 30.645 31.823 0.018 0.000 0.666 218 V HN 0.511 nan 8.190 nan 0.000 0.456 219 A N -0.172 122.645 122.820 -0.006 0.000 1.908 219 A HA -0.166 4.159 4.320 0.009 0.000 0.218 219 A C 2.405 179.976 177.584 -0.022 0.000 1.181 219 A CA 2.115 54.143 52.037 -0.015 0.000 0.627 219 A CB -0.661 18.330 19.000 -0.016 0.000 0.818 219 A HN 0.336 nan 8.150 nan 0.000 0.445 220 V N -0.202 119.704 119.914 -0.014 0.000 2.295 220 V HA -0.245 3.881 4.120 0.009 0.000 0.246 220 V C 3.076 179.212 176.094 0.070 0.000 1.049 220 V CA 1.911 64.220 62.300 0.014 0.000 1.024 220 V CB -1.250 30.571 31.823 -0.003 0.000 0.648 220 V HN 0.626 nan 8.190 nan 0.000 0.447 221 A N -0.302 122.535 122.820 0.028 0.000 1.917 221 A HA -0.285 4.041 4.320 0.009 0.000 0.219 221 A C 2.295 179.904 177.584 0.042 0.000 1.182 221 A CA 2.228 54.288 52.037 0.038 0.000 0.633 221 A CB -0.467 18.540 19.000 0.012 0.000 0.819 221 A HN 0.554 nan 8.150 nan 0.000 0.448 222 K N -0.633 119.771 120.400 0.006 0.000 2.103 222 K HA -0.108 4.217 4.320 0.009 0.000 0.204 222 K C 2.167 178.743 176.600 -0.040 0.000 1.052 222 K CA 1.336 57.616 56.287 -0.011 0.000 0.945 222 K CB -0.123 32.365 32.500 -0.020 0.000 0.722 222 K HN 0.525 nan 8.250 nan 0.000 0.443 223 K N 0.551 120.901 120.400 -0.084 0.000 2.103 223 K HA -0.177 4.148 4.320 0.009 0.000 0.207 223 K C 1.303 177.741 176.600 -0.271 0.000 1.048 223 K CA 1.365 57.532 56.287 -0.199 0.000 0.930 223 K CB 0.050 32.376 32.500 -0.291 0.000 0.716 223 K HN 0.279 nan 8.250 nan 0.000 0.444 224 H N -1.349 117.696 119.070 -0.041 0.000 2.529 224 H HA 0.133 4.694 4.556 0.009 0.000 0.277 224 H C 0.895 176.204 175.328 -0.032 0.000 1.004 224 H CA 0.743 56.764 56.048 -0.045 0.000 1.167 224 H CB 0.898 30.622 29.762 -0.063 0.000 1.445 224 H HN 0.550 nan 8.280 nan 0.000 0.554 225 G N 1.032 109.862 108.800 0.050 0.000 2.153 225 G HA2 -0.275 3.691 3.960 0.009 0.000 0.252 225 G HA3 -0.275 3.691 3.960 0.009 0.000 0.252 225 G C 0.504 175.434 174.900 0.050 0.000 0.994 225 G CA 0.318 45.440 45.100 0.037 0.000 0.698 225 G HN 0.668 nan 8.290 nan 0.000 0.521 226 A N -0.021 122.834 122.820 0.058 0.000 2.340 226 A HA 0.802 5.128 4.320 0.009 0.000 0.268 226 A C 0.775 178.391 177.584 0.054 0.000 1.100 226 A CA -0.071 52.001 52.037 0.058 0.000 0.803 226 A CB 0.395 19.425 19.000 0.050 0.000 1.043 226 A HN 0.527 nan 8.150 nan 0.000 0.488 227 M N 1.250 120.898 119.600 0.079 0.000 2.255 227 M HA 0.375 4.860 4.480 0.009 0.000 0.336 227 M C -0.739 175.618 176.300 0.096 0.000 1.135 227 M CA -0.184 55.171 55.300 0.091 0.000 1.145 227 M CB 1.091 33.807 32.600 0.192 0.000 1.473 227 M HN 0.345 nan 8.290 nan 0.000 0.462 228 V N 3.043 122.995 119.914 0.064 0.000 2.540 228 V HA 0.481 4.607 4.120 0.009 0.000 0.302 228 V C -0.915 175.243 176.094 0.107 0.000 1.035 228 V CA -0.827 61.508 62.300 0.059 0.000 0.873 228 V CB 1.898 33.720 31.823 -0.000 0.000 0.992 228 V HN 0.641 nan 8.190 nan 0.000 0.428 229 L N 6.331 127.621 121.223 0.111 0.000 2.333 229 L HA 0.787 5.132 4.340 0.009 0.000 0.280 229 L C -0.723 176.143 176.870 -0.007 0.000 1.004 229 L CA -0.018 54.875 54.840 0.088 0.000 0.820 229 L CB 1.796 43.887 42.059 0.053 0.000 1.247 229 L HN 0.449 nan 8.230 nan 0.000 0.416 230 V N 4.141 124.016 119.914 -0.065 0.000 2.448 230 V HA 0.387 4.512 4.120 0.009 0.000 0.295 230 V C -0.672 175.351 176.094 -0.119 0.000 1.025 230 V CA -0.721 61.529 62.300 -0.083 0.000 0.859 230 V CB 1.591 33.364 31.823 -0.085 0.000 0.988 230 V HN 0.735 nan 8.190 nan 0.000 0.431 231 D N 4.042 124.361 120.400 -0.135 0.000 2.347 231 D HA 0.180 4.825 4.640 0.009 0.000 0.235 231 D C 0.179 176.389 176.300 -0.150 0.000 1.149 231 D CA -0.180 53.713 54.000 -0.179 0.000 0.850 231 D CB 1.260 41.940 40.800 -0.200 0.000 1.061 231 D HN 0.543 nan 8.370 nan 0.000 0.487 232 E N 2.967 123.100 120.200 -0.112 0.000 2.723 232 E HA 0.173 4.528 4.350 0.009 0.000 0.219 232 E C 0.967 177.538 176.600 -0.049 0.000 1.060 232 E CA -0.282 56.096 56.400 -0.037 0.000 1.291 232 E CB 0.911 30.690 29.700 0.132 0.000 1.265 232 E HN 0.554 nan 8.360 nan 0.000 0.438 233 A N 0.483 123.217 122.820 -0.144 0.000 1.933 233 A HA -0.168 4.158 4.320 0.009 0.000 0.218 233 A C 1.468 178.930 177.584 -0.203 0.000 1.175 233 A CA 1.111 53.014 52.037 -0.222 0.000 0.628 233 A CB -0.303 18.464 19.000 -0.388 0.000 0.814 233 A HN 0.302 nan 8.150 nan 0.000 0.444 234 H N -0.810 118.291 119.070 0.051 0.000 2.507 234 H HA 0.227 4.788 4.556 0.009 0.000 0.294 234 H C 1.030 176.311 175.328 -0.077 0.000 1.064 234 H CA 0.835 56.978 56.048 0.158 0.000 1.138 234 H CB 0.297 30.159 29.762 0.166 0.000 1.515 234 H HN 0.667 nan 8.280 nan 0.000 0.547 235 S N -1.307 114.288 115.700 -0.175 0.000 2.648 235 S HA 0.076 4.551 4.470 0.009 0.000 0.270 235 S C 0.700 175.006 174.600 -0.490 0.000 1.080 235 S CA -0.463 57.422 58.200 -0.525 0.000 1.159 235 S CB 0.468 63.340 63.200 -0.547 0.000 1.091 235 S HN 0.128 nan 8.310 nan 0.000 0.605 236 M N 2.756 122.305 119.600 -0.085 0.000 2.261 236 M HA 0.351 4.836 4.480 0.009 0.000 0.350 236 M C 1.333 177.773 176.300 0.232 0.000 1.343 236 M CA 2.120 57.509 55.300 0.147 0.000 1.003 236 M CB -0.062 32.678 32.600 0.232 0.000 1.848 236 M HN 0.755 nan 8.290 nan 0.000 0.456 237 G N 4.460 113.481 108.800 0.368 0.000 2.225 237 G HA2 -0.337 3.628 3.960 0.009 0.000 0.254 237 G HA3 -0.337 3.628 3.960 0.009 0.000 0.254 237 G C 0.069 175.238 174.900 0.448 0.000 0.988 237 G CA 0.620 45.989 45.100 0.449 0.000 0.625 237 G HN 1.005 nan 8.290 nan 0.000 0.527 238 F N -2.036 118.078 119.950 0.273 0.000 2.899 238 F HA 0.731 5.264 4.527 0.009 0.000 0.337 238 F C -0.006 175.979 175.800 0.309 0.000 1.129 238 F CA -1.540 56.614 58.000 0.257 0.000 1.128 238 F CB 0.187 39.236 39.000 0.081 0.000 1.154 238 F HN -0.013 nan 8.300 nan 0.000 0.531 239 F N 1.892 121.865 119.950 0.039 0.000 2.495 239 F HA 0.725 5.257 4.527 0.009 0.000 0.327 239 F C 0.732 176.521 175.800 -0.018 0.000 1.103 239 F CA -0.568 57.465 58.000 0.054 0.000 0.949 239 F CB 1.664 40.638 39.000 -0.042 0.000 1.142 239 F HN 0.358 nan 8.300 nan 0.000 0.457 240 G N 3.999 112.872 108.800 0.121 0.000 2.712 240 G HA2 -0.142 3.823 3.960 0.009 0.000 0.686 240 G HA3 -0.142 3.823 3.960 0.009 0.000 0.686 240 G C -2.526 172.365 174.900 -0.015 0.000 1.321 240 G CA -1.212 43.890 45.100 0.004 0.000 0.813 240 G HN 0.452 nan 8.290 nan 0.000 0.599 241 P HA -0.067 nan 4.420 nan 0.000 0.217 241 P C 1.305 178.581 177.300 -0.040 0.000 1.148 241 P CA 1.501 64.580 63.100 -0.034 0.000 0.828 241 P CB 0.085 31.756 31.700 -0.048 0.000 0.783 242 N N -2.058 116.576 118.700 -0.109 0.000 2.230 242 N HA 0.103 4.848 4.740 0.009 0.000 0.202 242 N C 1.004 176.326 175.510 -0.314 0.000 1.119 242 N CA 0.814 53.730 53.050 -0.223 0.000 0.851 242 N CB 0.335 38.648 38.487 -0.289 0.000 0.990 242 N HN 0.087 nan 8.380 nan 0.000 0.497 243 G N 1.823 110.560 108.800 -0.106 0.000 2.160 243 G HA2 -0.346 3.619 3.960 0.009 0.000 0.251 243 G HA3 -0.346 3.619 3.960 0.009 0.000 0.251 243 G C 1.053 176.025 174.900 0.120 0.000 1.008 243 G CA 0.274 45.400 45.100 0.044 0.000 0.724 243 G HN 0.376 nan 8.290 nan 0.000 0.514 244 R N -0.110 120.384 120.500 -0.011 0.000 2.193 244 R HA 0.415 4.760 4.340 0.009 0.000 0.213 244 R C 1.553 178.038 176.300 0.309 0.000 1.055 244 R CA 1.044 57.236 56.100 0.154 0.000 0.995 244 R CB 0.147 30.483 30.300 0.059 0.000 0.893 244 R HN 1.294 nan 8.270 nan 0.000 0.459 245 G N -1.490 107.353 108.800 0.072 0.000 2.369 245 G HA2 -0.116 3.849 3.960 0.009 0.000 0.295 245 G HA3 -0.116 3.849 3.960 0.009 0.000 0.295 245 G C 0.245 175.097 174.900 -0.079 0.000 1.298 245 G CA -0.599 44.532 45.100 0.053 0.000 0.940 245 G HN -0.178 nan 8.290 nan 0.000 0.536 246 V N 0.426 120.216 119.914 -0.205 0.000 2.392 246 V HA -0.193 3.932 4.120 0.009 0.000 0.249 246 V C 2.497 178.576 176.094 -0.025 0.000 1.059 246 V CA 3.051 65.235 62.300 -0.194 0.000 1.051 246 V CB -1.384 30.259 31.823 -0.300 0.000 0.658 246 V HN 0.826 nan 8.190 nan 0.000 0.455 247 Y N 0.793 121.088 120.300 -0.008 0.000 2.224 247 Y HA -0.192 4.364 4.550 0.010 0.000 0.289 247 Y C 2.401 178.328 175.900 0.044 0.000 1.146 247 Y CA 1.920 60.032 58.100 0.021 0.000 1.182 247 Y CB -0.648 37.826 38.460 0.023 0.000 0.983 247 Y HN 0.303 nan 8.280 nan 0.000 0.524 248 E N 0.982 120.657 120.200 -0.876 0.000 2.072 248 E HA -0.143 4.212 4.350 0.009 0.000 0.190 248 E C 2.401 178.883 176.600 -0.198 0.000 0.982 248 E CA 0.920 56.969 56.400 -0.584 0.000 0.803 248 E CB -0.252 29.075 29.700 -0.621 0.000 0.755 248 E HN 0.599 nan 8.360 nan 0.000 0.453 249 A N 0.869 123.627 122.820 -0.102 0.000 1.978 249 A HA -0.193 4.132 4.320 0.009 0.000 0.220 249 A C 1.866 179.453 177.584 0.006 0.000 1.170 249 A CA 1.310 53.350 52.037 0.006 0.000 0.636 249 A CB -0.304 18.785 19.000 0.148 0.000 0.810 249 A HN 0.302 nan 8.150 nan 0.000 0.448 250 Q N -1.604 118.202 119.800 0.010 0.000 2.280 250 Q HA 0.297 4.642 4.340 0.009 0.000 0.202 250 Q C 0.802 176.816 176.000 0.023 0.000 0.903 250 Q CA 0.266 56.085 55.803 0.027 0.000 0.948 250 Q CB 0.244 29.011 28.738 0.048 0.000 1.058 250 Q HN 0.865 nan 8.270 nan 0.000 0.493 251 G N 1.068 109.871 108.800 0.005 0.000 2.137 251 G HA2 -0.249 3.716 3.960 0.009 0.000 0.237 251 G HA3 -0.249 3.716 3.960 0.009 0.000 0.237 251 G C 0.361 175.286 174.900 0.041 0.000 1.002 251 G CA -0.092 45.015 45.100 0.011 0.000 0.702 251 G HN 0.384 nan 8.290 nan 0.000 0.515 252 L N -0.046 121.229 121.223 0.087 0.000 2.741 252 L HA 0.329 4.674 4.340 0.009 0.000 0.237 252 L C 1.146 178.149 176.870 0.221 0.000 1.178 252 L CA -0.421 54.509 54.840 0.149 0.000 0.973 252 L CB 0.328 42.505 42.059 0.195 0.000 1.255 252 L HN 0.238 nan 8.230 nan 0.000 0.498 253 E N 1.273 121.578 120.200 0.175 0.000 2.558 253 E HA 0.157 4.512 4.350 0.009 0.000 0.255 253 E C 1.271 177.943 176.600 0.119 0.000 0.968 253 E CA 1.133 57.651 56.400 0.196 0.000 0.939 253 E CB 0.337 30.093 29.700 0.093 0.000 0.921 253 E HN 0.352 nan 8.360 nan 0.000 0.477 254 G N 3.944 112.807 108.800 0.105 0.000 2.176 254 G HA2 -0.332 3.633 3.960 0.009 0.000 0.253 254 G HA3 -0.332 3.633 3.960 0.009 0.000 0.253 254 G C 0.745 175.640 174.900 -0.008 0.000 0.979 254 G CA 0.564 45.681 45.100 0.028 0.000 0.641 254 G HN 0.566 nan 8.290 nan 0.000 0.530 255 Q N -0.704 119.098 119.800 0.004 0.000 2.281 255 Q HA 0.325 4.671 4.340 0.009 0.000 0.215 255 Q C 0.484 176.437 176.000 -0.078 0.000 0.867 255 Q CA 0.016 55.803 55.803 -0.026 0.000 0.940 255 Q CB 0.971 29.714 28.738 0.008 0.000 1.111 255 Q HN 0.500 nan 8.270 nan 0.000 0.513 256 I N 1.938 122.427 120.570 -0.134 0.000 2.315 256 I HA 0.056 4.231 4.170 0.009 0.000 0.291 256 I C 0.825 176.753 176.117 -0.315 0.000 1.006 256 I CA -0.071 61.089 61.300 -0.233 0.000 1.265 256 I CB 1.052 38.807 38.000 -0.408 0.000 1.387 256 I HN 0.049 nan 8.210 nan 0.000 0.475 257 D N 5.593 125.771 120.400 -0.370 0.000 2.117 257 D HA -0.093 4.552 4.640 0.009 0.000 0.197 257 D C -0.177 175.479 176.300 -1.073 0.000 0.987 257 D CA 1.911 55.472 54.000 -0.732 0.000 0.829 257 D CB 0.207 40.501 40.800 -0.844 0.000 0.961 257 D HN 0.319 nan 8.370 nan 0.000 0.460 258 F N -0.125 119.710 119.950 -0.191 0.000 2.569 258 F HA 0.362 4.895 4.527 0.010 0.000 0.312 258 F C -0.344 175.300 175.800 -0.261 0.000 1.109 258 F CA -1.061 56.798 58.000 -0.234 0.000 0.919 258 F CB 2.030 40.943 39.000 -0.144 0.000 1.211 258 F HN -0.424 nan 8.300 nan 0.000 0.446 259 V N 3.784 123.614 119.914 -0.140 0.000 2.409 259 V HA 0.544 4.669 4.120 0.009 0.000 0.291 259 V C -0.716 175.269 176.094 -0.182 0.000 1.020 259 V CA -0.864 61.307 62.300 -0.214 0.000 0.848 259 V CB 1.896 33.515 31.823 -0.341 0.000 0.990 259 V HN 0.645 nan 8.190 nan 0.000 0.430 260 V N 4.963 124.737 119.914 -0.233 0.000 2.547 260 V HA 1.016 5.141 4.120 0.009 0.000 0.299 260 V C 0.384 176.123 176.094 -0.592 0.000 1.040 260 V CA 0.589 62.656 62.300 -0.388 0.000 0.913 260 V CB 1.497 33.125 31.823 -0.324 0.000 0.992 260 V HN 1.024 nan 8.190 nan 0.000 0.449 261 G N 3.058 111.152 108.800 -1.178 0.000 2.721 261 G HA2 0.635 4.600 3.960 0.009 0.000 0.296 261 G HA3 0.635 4.600 3.960 0.009 0.000 0.296 261 G C -1.015 173.240 174.900 -1.075 0.000 1.383 261 G CA 0.035 44.419 45.100 -1.194 0.000 0.788 261 G HN 0.907 nan 8.290 nan 0.000 0.500 262 T N -1.318 112.968 114.554 -0.447 0.000 2.906 262 T HA 0.539 4.895 4.350 0.009 0.000 0.295 262 T C -0.331 174.535 174.700 0.276 0.000 1.075 262 T CA -0.516 61.486 62.100 -0.165 0.000 1.005 262 T CB 1.123 69.901 68.868 -0.150 0.000 1.136 262 T HN 0.198 nan 8.240 nan 0.000 0.498 263 F N 1.641 121.679 119.950 0.148 0.000 2.789 263 F HA 0.209 4.742 4.527 0.010 0.000 0.300 263 F C 2.452 178.293 175.800 0.068 0.000 1.132 263 F CA 0.100 58.178 58.000 0.129 0.000 1.404 263 F CB -0.478 38.585 39.000 0.105 0.000 1.114 263 F HN 0.617 nan 8.300 nan 0.000 0.584 264 S N -1.410 114.409 115.700 0.199 0.000 2.660 264 S HA 0.174 4.649 4.470 0.009 0.000 0.227 264 S C 1.065 175.713 174.600 0.081 0.000 0.948 264 S CA -0.192 58.076 58.200 0.113 0.000 0.948 264 S CB 0.153 63.391 63.200 0.063 0.000 0.779 264 S HN 0.039 nan 8.310 nan 0.000 0.487 265 K N 0.917 121.386 120.400 0.114 0.000 4.355 265 K HA 0.416 4.741 4.320 0.009 0.000 0.265 265 K C 1.804 178.520 176.600 0.192 0.000 1.289 265 K CA 0.276 56.635 56.287 0.120 0.000 1.755 265 K CB -0.950 31.647 32.500 0.162 0.000 2.770 265 K HN 0.190 nan 8.250 nan 0.000 0.626 266 S N 1.789 117.696 115.700 0.346 0.000 2.383 266 S HA -0.105 4.370 4.470 0.009 0.000 0.229 266 S C 2.113 176.815 174.600 0.170 0.000 1.030 266 S CA 1.475 59.870 58.200 0.324 0.000 1.002 266 S CB -0.277 63.171 63.200 0.414 0.000 0.829 266 S HN 0.154 nan 8.310 nan 0.000 0.467 267 V N 0.341 120.338 119.914 0.139 0.000 2.358 267 V HA 0.055 4.181 4.120 0.009 0.000 0.246 267 V C 1.895 177.998 176.094 0.014 0.000 1.047 267 V CA 1.399 63.721 62.300 0.036 0.000 1.035 267 V CB -1.245 30.578 31.823 0.000 0.000 0.658 267 V HN 0.670 nan 8.190 nan 0.000 0.452 268 G N -0.663 108.172 108.800 0.058 0.000 2.131 268 G HA2 -0.193 3.772 3.960 0.009 0.000 0.201 268 G HA3 -0.193 3.772 3.960 0.009 0.000 0.201 268 G C 0.203 175.114 174.900 0.017 0.000 1.000 268 G CA 0.484 45.601 45.100 0.028 0.000 0.680 268 G HN 0.704 nan 8.290 nan 0.000 0.514 269 T N -1.832 112.762 114.554 0.067 0.000 2.587 269 T HA 0.755 5.111 4.350 0.009 0.000 0.282 269 T C -0.236 174.561 174.700 0.162 0.000 1.018 269 T CA 0.712 62.860 62.100 0.079 0.000 1.120 269 T CB 1.270 70.160 68.868 0.037 0.000 1.538 269 T HN 1.502 nan 8.240 nan 0.000 0.480 270 V N -0.840 119.179 119.914 0.175 0.000 2.850 270 V HA 1.031 5.156 4.120 0.009 0.000 0.315 270 V C 0.301 176.544 176.094 0.249 0.000 1.064 270 V CA 0.165 62.566 62.300 0.168 0.000 0.979 270 V CB 0.522 32.401 31.823 0.092 0.000 1.039 270 V HN 1.658 nan 8.190 nan 0.000 0.452 271 G N 0.649 109.495 108.800 0.076 0.000 2.334 271 G HA2 0.545 4.510 3.960 0.009 0.000 0.566 271 G HA3 0.545 4.510 3.960 0.009 0.000 0.566 271 G C -0.497 174.152 174.900 -0.418 0.000 1.413 271 G CA -0.168 44.840 45.100 -0.154 0.000 0.993 271 G HN 1.706 nan 8.290 nan 0.000 0.642 272 G N -1.189 107.388 108.800 -0.371 0.000 2.630 272 G HA2 1.162 5.127 3.960 0.009 0.000 0.296 272 G HA3 1.162 5.127 3.960 0.009 0.000 0.296 272 G C -0.875 173.943 174.900 -0.136 0.000 1.285 272 G CA -0.135 44.774 45.100 -0.318 0.000 0.958 272 G HN 1.954 nan 8.290 nan 0.000 0.479 273 F N -1.702 118.165 119.950 -0.139 0.000 2.693 273 F HA 0.769 5.301 4.527 0.008 0.000 0.309 273 F C -1.413 174.425 175.800 0.064 0.000 1.129 273 F CA -1.472 56.562 58.000 0.057 0.000 0.948 273 F CB 1.587 40.604 39.000 0.029 0.000 1.315 273 F HN 0.455 nan 8.300 nan 0.000 0.447 274 V N 2.579 122.756 119.914 0.437 0.000 2.638 274 V HA 0.761 4.886 4.120 0.009 0.000 0.306 274 V C -0.620 175.725 176.094 0.417 0.000 1.052 274 V CA -0.676 61.828 62.300 0.339 0.000 0.885 274 V CB 1.658 33.712 31.823 0.384 0.000 0.999 274 V HN 1.025 nan 8.190 nan 0.000 0.424 275 V N 1.289 121.273 119.914 0.117 0.000 2.815 275 V HA 1.028 5.154 4.120 0.009 0.000 0.314 275 V C -0.351 175.490 176.094 -0.421 0.000 1.064 275 V CA -0.414 61.822 62.300 -0.106 0.000 0.952 275 V CB 1.860 33.617 31.823 -0.109 0.000 1.020 275 V HN 0.969 nan 8.190 nan 0.000 0.439 276 S N 1.500 116.844 115.700 -0.593 0.000 2.565 276 S HA 0.459 4.934 4.470 0.009 0.000 0.274 276 S C -0.385 174.010 174.600 -0.343 0.000 1.144 276 S CA -0.604 57.222 58.200 -0.623 0.000 0.849 276 S CB 1.946 64.487 63.200 -1.099 0.000 1.103 276 S HN 0.855 nan 8.310 nan 0.000 0.455 277 N N 1.453 120.019 118.700 -0.224 0.000 2.280 277 N HA 0.054 4.800 4.740 0.009 0.000 0.192 277 N C -0.125 175.353 175.510 -0.054 0.000 1.109 277 N CA -0.008 52.981 53.050 -0.101 0.000 0.855 277 N CB -0.108 38.328 38.487 -0.085 0.000 0.974 277 N HN 0.657 nan 8.380 nan 0.000 0.482 278 H N 3.102 122.092 119.070 -0.135 0.000 2.964 278 H HA 0.030 4.591 4.556 0.009 0.000 0.328 278 H C -1.298 174.076 175.328 0.076 0.000 1.030 278 H CA -0.660 55.371 56.048 -0.027 0.000 1.445 278 H CB 1.436 31.217 29.762 0.032 0.000 1.449 278 H HN 0.037 nan 8.280 nan 0.000 0.581 279 P HA -0.081 nan 4.420 nan 0.000 0.222 279 P C 0.451 177.884 177.300 0.221 0.000 1.147 279 P CA 1.247 64.383 63.100 0.060 0.000 0.790 279 P CB 0.328 31.996 31.700 -0.053 0.000 0.780 280 K N -1.911 118.776 120.400 0.478 0.000 2.374 280 K HA 0.087 4.412 4.320 0.009 0.000 0.196 280 K C 1.494 178.256 176.600 0.271 0.000 1.023 280 K CA -0.284 56.201 56.287 0.330 0.000 1.103 280 K CB -0.366 32.315 32.500 0.301 0.000 0.848 280 K HN -0.043 nan 8.250 nan 0.000 0.528 281 F N 3.018 123.086 119.950 0.196 0.000 2.120 281 F HA -0.244 4.290 4.527 0.012 0.000 0.300 281 F C 1.959 177.775 175.800 0.027 0.000 1.095 281 F CA 1.664 59.733 58.000 0.115 0.000 1.249 281 F CB 0.130 39.229 39.000 0.166 0.000 0.995 281 F HN 0.037 nan 8.300 nan 0.000 0.480 282 E N 0.298 120.475 120.200 -0.038 0.000 2.219 282 E HA -0.228 4.127 4.350 0.009 0.000 0.198 282 E C 2.305 178.767 176.600 -0.230 0.000 0.998 282 E CA 1.032 57.324 56.400 -0.181 0.000 0.818 282 E CB -0.626 29.047 29.700 -0.046 0.000 0.741 282 E HN 0.504 nan 8.360 nan 0.000 0.477 283 A N 0.733 123.465 122.820 -0.147 0.000 2.125 283 A HA -0.101 4.225 4.320 0.009 0.000 0.219 283 A C 2.500 179.964 177.584 -0.200 0.000 1.156 283 A CA 0.804 52.764 52.037 -0.130 0.000 0.671 283 A CB -0.388 18.578 19.000 -0.057 0.000 0.794 283 A HN 0.124 nan 8.150 nan 0.000 0.459 284 V N 0.299 120.023 119.914 -0.316 0.000 2.380 284 V HA -0.323 3.802 4.120 0.009 0.000 0.251 284 V C 2.553 178.416 176.094 -0.384 0.000 1.063 284 V CA 2.299 64.385 62.300 -0.356 0.000 1.055 284 V CB -0.831 30.682 31.823 -0.516 0.000 0.657 284 V HN 0.591 nan 8.190 nan 0.000 0.455 285 R N -0.319 119.882 120.500 -0.498 0.000 2.152 285 R HA -0.089 4.256 4.340 0.009 0.000 0.232 285 R C 2.105 178.288 176.300 -0.196 0.000 1.117 285 R CA 1.171 56.948 56.100 -0.539 0.000 0.981 285 R CB -0.364 29.650 30.300 -0.477 0.000 0.870 285 R HN 0.455 nan 8.270 nan 0.000 0.451 286 L N -0.656 120.474 121.223 -0.156 0.000 2.395 286 L HA 0.023 4.368 4.340 0.009 0.000 0.218 286 L C 2.090 178.925 176.870 -0.059 0.000 1.130 286 L CA 0.761 55.550 54.840 -0.084 0.000 0.826 286 L CB -0.072 41.946 42.059 -0.069 0.000 0.941 286 L HN 0.192 nan 8.230 nan 0.000 0.451 287 A N -2.003 120.777 122.820 -0.067 0.000 2.141 287 A HA 0.057 4.383 4.320 0.009 0.000 0.201 287 A C 0.844 178.434 177.584 0.011 0.000 1.344 287 A CA -0.196 51.826 52.037 -0.025 0.000 0.971 287 A CB -0.129 18.848 19.000 -0.039 0.000 1.035 287 A HN 0.329 nan 8.150 nan 0.000 0.480 288 C N 2.031 121.331 119.300 -0.001 0.000 2.416 288 C HA 0.405 4.870 4.460 0.009 0.000 0.355 288 C C 1.864 176.945 174.990 0.152 0.000 1.211 288 C CA -0.386 58.675 59.018 0.073 0.000 1.699 288 C CB -1.360 26.426 27.740 0.077 0.000 2.310 288 C HN 0.644 nan 8.230 nan 0.000 0.539 289 R N 3.910 124.524 120.500 0.189 0.000 2.081 289 R HA -0.076 4.270 4.340 0.009 0.000 0.235 289 R C -0.809 175.674 176.300 0.304 0.000 1.131 289 R CA 1.779 58.070 56.100 0.319 0.000 0.960 289 R CB -0.890 29.593 30.300 0.306 0.000 0.856 289 R HN 0.597 nan 8.270 nan 0.000 0.436 290 P HA -0.129 nan 4.420 nan 0.000 0.230 290 P C 0.417 177.893 177.300 0.292 0.000 1.158 290 P CA 0.922 64.182 63.100 0.266 0.000 0.769 290 P CB 0.014 31.863 31.700 0.248 0.000 0.807 291 Y N -0.095 120.269 120.300 0.106 0.000 2.269 291 Y HA 0.005 4.558 4.550 0.005 0.000 0.294 291 Y C 1.973 177.756 175.900 -0.194 0.000 1.120 291 Y CA 1.259 59.254 58.100 -0.175 0.000 1.159 291 Y CB -0.554 37.657 38.460 -0.415 0.000 1.024 291 Y HN -0.219 nan 8.280 nan 0.000 0.532 292 I N -1.082 119.386 120.570 -0.169 0.000 2.277 292 I HA -0.214 3.961 4.170 0.009 0.000 0.243 292 I C 0.598 176.392 176.117 -0.538 0.000 1.094 292 I CA 1.022 62.035 61.300 -0.479 0.000 1.393 292 I CB -0.197 37.377 38.000 -0.711 0.000 1.078 292 I HN 0.031 nan 8.210 nan 0.000 0.417 293 F N 0.438 120.354 119.950 -0.057 0.000 2.898 293 F HA 0.274 4.799 4.527 -0.003 0.000 0.290 293 F C 0.541 176.312 175.800 -0.049 0.000 1.195 293 F CA 0.063 58.036 58.000 -0.044 0.000 1.387 293 F CB 0.072 39.064 39.000 -0.014 0.000 0.976 293 F HN -0.185 nan 8.300 nan 0.000 0.510 294 T N -0.097 114.459 114.554 0.003 0.000 2.894 294 T HA 0.737 5.092 4.350 0.009 0.000 0.309 294 T C -0.652 173.990 174.700 -0.097 0.000 1.208 294 T CA -0.694 61.398 62.100 -0.014 0.000 1.016 294 T CB 1.171 70.046 68.868 0.011 0.000 1.192 294 T HN 0.125 nan 8.240 nan 0.000 0.491 295 A N 2.755 125.532 122.820 -0.072 0.000 2.498 295 A HA 0.545 4.870 4.320 0.009 0.000 0.239 295 A C 0.931 178.433 177.584 -0.136 0.000 1.068 295 A CA 0.145 52.118 52.037 -0.107 0.000 0.766 295 A CB -0.287 18.670 19.000 -0.071 0.000 1.003 295 A HN 1.226 nan 8.150 nan 0.000 0.497 296 S N 2.458 118.036 115.700 -0.203 0.000 2.596 296 S HA 0.429 4.904 4.470 0.009 0.000 0.260 296 S C 0.199 174.762 174.600 -0.061 0.000 1.336 296 S CA -0.567 57.518 58.200 -0.192 0.000 0.993 296 S CB 0.039 62.999 63.200 -0.400 0.000 0.923 296 S HN 0.555 nan 8.310 nan 0.000 0.567 297 L N 1.615 122.881 121.223 0.071 0.000 2.467 297 L HA 0.311 4.656 4.340 0.009 0.000 0.270 297 L C -2.070 174.835 176.870 0.058 0.000 1.205 297 L CA -1.923 52.963 54.840 0.077 0.000 0.828 297 L CB -0.168 41.953 42.059 0.104 0.000 1.101 297 L HN 0.495 nan 8.230 nan 0.000 0.479 298 P HA 0.040 nan 4.420 nan 0.000 0.267 298 P C -2.077 175.167 177.300 -0.093 0.000 1.200 298 P CA -0.964 62.110 63.100 -0.043 0.000 0.772 298 P CB 0.134 31.826 31.700 -0.013 0.000 0.855 299 P HA -0.263 nan 4.420 nan 0.000 0.216 299 P C 1.597 178.847 177.300 -0.083 0.000 1.154 299 P CA 2.125 65.158 63.100 -0.112 0.000 0.865 299 P CB -0.355 31.408 31.700 0.105 0.000 0.789 300 S N -1.449 114.242 115.700 -0.014 0.000 2.382 300 S HA -0.129 4.346 4.470 0.009 0.000 0.228 300 S C 1.989 176.560 174.600 -0.049 0.000 1.027 300 S CA 1.532 59.724 58.200 -0.013 0.000 0.991 300 S CB -1.679 61.525 63.200 0.007 0.000 0.823 300 S HN -0.037 nan 8.310 nan 0.000 0.469 301 V N 2.524 122.408 119.914 -0.050 0.000 2.307 301 V HA -0.128 3.998 4.120 0.009 0.000 0.245 301 V C 2.834 178.881 176.094 -0.078 0.000 1.045 301 V CA 1.644 63.922 62.300 -0.036 0.000 1.024 301 V CB -0.829 31.002 31.823 0.014 0.000 0.651 301 V HN 0.651 nan 8.190 nan 0.000 0.449 302 V N -1.034 118.798 119.914 -0.136 0.000 2.667 302 V HA -0.033 4.092 4.120 0.009 0.000 0.252 302 V C 2.422 178.392 176.094 -0.207 0.000 1.065 302 V CA 1.581 63.765 62.300 -0.193 0.000 1.083 302 V CB -1.296 30.315 31.823 -0.354 0.000 0.692 302 V HN 0.373 nan 8.190 nan 0.000 0.468 303 A N 2.186 124.907 122.820 -0.166 0.000 1.873 303 A HA -0.143 4.183 4.320 0.009 0.000 0.215 303 A C 2.551 180.069 177.584 -0.110 0.000 1.186 303 A CA 2.677 54.647 52.037 -0.112 0.000 0.616 303 A CB -1.328 17.644 19.000 -0.047 0.000 0.823 303 A HN 0.733 nan 8.150 nan 0.000 0.442 304 T N -1.664 112.825 114.554 -0.109 0.000 2.746 304 T HA -0.029 4.326 4.350 0.009 0.000 0.267 304 T C 1.961 176.553 174.700 -0.179 0.000 1.039 304 T CA 1.877 63.909 62.100 -0.114 0.000 1.142 304 T CB -0.707 68.103 68.868 -0.096 0.000 0.866 304 T HN 0.581 nan 8.240 nan 0.000 0.444 305 A N 1.732 124.388 122.820 -0.274 0.000 1.877 305 A HA -0.045 4.280 4.320 0.009 0.000 0.216 305 A C 2.674 180.016 177.584 -0.404 0.000 1.186 305 A CA 2.230 53.965 52.037 -0.503 0.000 0.620 305 A CB -1.588 16.808 19.000 -1.008 0.000 0.822 305 A HN 0.558 nan 8.150 nan 0.000 0.443 306 T N -0.050 114.332 114.554 -0.286 0.000 2.635 306 T HA -0.157 4.198 4.350 0.009 0.000 0.267 306 T C 2.018 176.639 174.700 -0.132 0.000 1.040 306 T CA 2.129 64.115 62.100 -0.189 0.000 1.156 306 T CB -0.663 68.123 68.868 -0.137 0.000 0.863 306 T HN 0.567 nan 8.240 nan 0.000 0.430 307 T N 1.291 115.780 114.554 -0.109 0.000 2.746 307 T HA -0.097 4.258 4.350 0.009 0.000 0.267 307 T C 2.336 176.997 174.700 -0.066 0.000 1.039 307 T CA 1.438 63.499 62.100 -0.065 0.000 1.142 307 T CB -0.457 68.382 68.868 -0.048 0.000 0.866 307 T HN 0.360 nan 8.240 nan 0.000 0.444 308 S N 0.611 116.251 115.700 -0.100 0.000 2.356 308 S HA -0.044 4.431 4.470 0.009 0.000 0.223 308 S C 2.064 176.618 174.600 -0.077 0.000 1.032 308 S CA 0.912 59.062 58.200 -0.083 0.000 1.005 308 S CB -0.510 62.624 63.200 -0.110 0.000 0.867 308 S HN 0.441 nan 8.310 nan 0.000 0.449 309 I N 1.194 121.676 120.570 -0.147 0.000 2.163 309 I HA -0.221 3.954 4.170 0.009 0.000 0.243 309 I C 2.832 178.969 176.117 0.034 0.000 1.085 309 I CA 1.442 62.653 61.300 -0.148 0.000 1.347 309 I CB -0.324 37.526 38.000 -0.249 0.000 1.044 309 I HN 0.266 nan 8.210 nan 0.000 0.408 310 R N 0.642 121.149 120.500 0.011 0.000 2.092 310 R HA -0.130 4.215 4.340 0.009 0.000 0.231 310 R C 2.282 178.609 176.300 0.044 0.000 1.119 310 R CA 1.092 57.220 56.100 0.046 0.000 0.970 310 R CB -0.238 30.070 30.300 0.013 0.000 0.864 310 R HN 0.380 nan 8.270 nan 0.000 0.440 311 K N 0.711 121.125 120.400 0.024 0.000 2.097 311 K HA -0.080 4.245 4.320 0.009 0.000 0.205 311 K C 2.071 178.691 176.600 0.033 0.000 1.050 311 K CA 0.971 57.268 56.287 0.018 0.000 0.938 311 K CB -0.117 32.388 32.500 0.009 0.000 0.718 311 K HN 0.163 nan 8.250 nan 0.000 0.442 312 L N 0.654 121.931 121.223 0.089 0.000 2.265 312 L HA -0.146 4.199 4.340 0.009 0.000 0.215 312 L C 2.335 179.302 176.870 0.161 0.000 1.117 312 L CA 0.878 55.818 54.840 0.167 0.000 0.782 312 L CB -0.336 41.874 42.059 0.252 0.000 0.914 312 L HN 0.250 nan 8.230 nan 0.000 0.441 313 M N -0.860 118.807 119.600 0.110 0.000 2.279 313 M HA -0.122 4.363 4.480 0.009 0.000 0.264 313 M C 1.379 177.573 176.300 -0.176 0.000 1.062 313 M CA 1.897 57.139 55.300 -0.098 0.000 1.099 313 M CB -0.363 32.187 32.600 -0.084 0.000 1.394 313 M HN 0.362 nan 8.290 nan 0.000 0.426 314 T N -3.616 110.827 114.554 -0.185 0.000 3.393 314 T HA 0.525 4.881 4.350 0.009 0.000 0.298 314 T C 0.348 174.788 174.700 -0.433 0.000 1.004 314 T CA -0.341 61.548 62.100 -0.350 0.000 0.956 314 T CB 0.192 69.000 68.868 -0.101 0.000 1.182 314 T HN 0.179 nan 8.240 nan 0.000 0.497 315 A N 1.319 123.941 122.820 -0.329 0.000 3.135 315 A HA 0.326 4.651 4.320 0.009 0.000 0.253 315 A C 1.347 178.861 177.584 -0.116 0.000 1.638 315 A CA -0.511 51.441 52.037 -0.142 0.000 1.295 315 A CB -0.742 18.245 19.000 -0.022 0.000 1.106 315 A HN 0.604 nan 8.150 nan 0.000 0.648 316 H N 0.088 119.192 119.070 0.056 0.000 2.357 316 H HA -0.140 4.421 4.556 0.009 0.000 0.301 316 H C 1.862 177.226 175.328 0.060 0.000 1.082 316 H CA 1.816 57.898 56.048 0.057 0.000 1.342 316 H CB 0.036 29.819 29.762 0.035 0.000 1.389 316 H HN 0.846 nan 8.280 nan 0.000 0.511 317 E N 1.538 121.828 120.200 0.151 0.000 2.051 317 E HA -0.162 4.194 4.350 0.009 0.000 0.192 317 E C 1.960 178.608 176.600 0.081 0.000 0.991 317 E CA 0.965 57.425 56.400 0.101 0.000 0.799 317 E CB 0.171 29.914 29.700 0.072 0.000 0.748 317 E HN 0.340 nan 8.360 nan 0.000 0.449 318 K N 0.246 120.685 120.400 0.064 0.000 2.032 318 K HA -0.198 4.127 4.320 0.009 0.000 0.209 318 K C 2.434 179.066 176.600 0.054 0.000 1.048 318 K CA 1.552 57.866 56.287 0.045 0.000 0.927 318 K CB -0.215 32.307 32.500 0.036 0.000 0.712 318 K HN 0.037 nan 8.250 nan 0.000 0.441 319 R N 1.109 121.671 120.500 0.104 0.000 2.091 319 R HA -0.165 4.181 4.340 0.009 0.000 0.238 319 R C 1.905 178.335 176.300 0.217 0.000 1.136 319 R CA 1.546 57.748 56.100 0.170 0.000 0.959 319 R CB 0.051 30.503 30.300 0.253 0.000 0.856 319 R HN 0.128 nan 8.270 nan 0.000 0.437 320 E N 0.418 120.729 120.200 0.185 0.000 2.077 320 E HA -0.177 4.178 4.350 0.009 0.000 0.193 320 E C 2.117 178.797 176.600 0.134 0.000 0.989 320 E CA 1.097 57.600 56.400 0.171 0.000 0.800 320 E CB -0.140 29.631 29.700 0.118 0.000 0.746 320 E HN 0.408 nan 8.360 nan 0.000 0.452 321 R N 0.290 120.839 120.500 0.083 0.000 2.081 321 R HA -0.115 4.230 4.340 0.009 0.000 0.235 321 R C 2.483 178.796 176.300 0.022 0.000 1.131 321 R CA 0.825 56.956 56.100 0.052 0.000 0.960 321 R CB -0.499 29.822 30.300 0.035 0.000 0.856 321 R HN 0.092 nan 8.270 nan 0.000 0.436 322 L N 0.065 121.261 121.223 -0.044 0.000 1.989 322 L HA -0.165 4.180 4.340 0.009 0.000 0.211 322 L C 1.750 178.492 176.870 -0.213 0.000 1.071 322 L CA 1.806 56.524 54.840 -0.202 0.000 0.749 322 L CB -0.650 41.147 42.059 -0.437 0.000 0.890 322 L HN 0.180 nan 8.230 nan 0.000 0.431 323 W N -0.846 120.414 121.300 -0.066 0.000 2.388 323 W HA -0.145 4.520 4.660 0.008 0.000 0.294 323 W C 3.087 179.588 176.519 -0.030 0.000 1.212 323 W CA 1.415 58.725 57.345 -0.057 0.000 1.271 323 W CB -0.635 28.789 29.460 -0.060 0.000 1.126 323 W HN 0.236 nan 8.180 nan 0.000 0.535 324 S N 0.565 116.383 115.700 0.196 0.000 2.359 324 S HA -0.224 4.252 4.470 0.009 0.000 0.224 324 S C 1.760 176.408 174.600 0.081 0.000 1.035 324 S CA 1.925 60.196 58.200 0.119 0.000 1.018 324 S CB -0.488 62.764 63.200 0.085 0.000 0.876 324 S HN 0.212 nan 8.310 nan 0.000 0.448 325 N N 1.778 120.509 118.700 0.051 0.000 2.120 325 N HA 0.018 4.763 4.740 0.009 0.000 0.188 325 N C 1.914 177.431 175.510 0.012 0.000 1.024 325 N CA 1.365 54.429 53.050 0.023 0.000 0.852 325 N CB -0.975 37.527 38.487 0.024 0.000 1.003 325 N HN 0.510 nan 8.380 nan 0.000 0.424 326 A N 1.580 124.403 122.820 0.006 0.000 1.877 326 A HA -0.114 4.212 4.320 0.009 0.000 0.216 326 A C 2.253 179.898 177.584 0.101 0.000 1.186 326 A CA 1.249 53.298 52.037 0.020 0.000 0.620 326 A CB -0.438 18.525 19.000 -0.061 0.000 0.822 326 A HN 0.234 nan 8.150 nan 0.000 0.443 327 R N -0.621 119.959 120.500 0.133 0.000 2.096 327 R HA -0.052 4.293 4.340 0.009 0.000 0.235 327 R C 2.464 178.826 176.300 0.103 0.000 1.127 327 R CA 1.125 57.300 56.100 0.125 0.000 0.968 327 R CB -0.431 29.939 30.300 0.116 0.000 0.861 327 R HN 0.525 nan 8.270 nan 0.000 0.440 328 A N 1.164 124.027 122.820 0.071 0.000 1.873 328 A HA -0.144 4.181 4.320 0.009 0.000 0.215 328 A C 2.070 179.671 177.584 0.029 0.000 1.186 328 A CA 0.977 53.041 52.037 0.046 0.000 0.616 328 A CB -0.428 18.589 19.000 0.028 0.000 0.823 328 A HN 0.216 nan 8.150 nan 0.000 0.442 329 L N -0.948 120.281 121.223 0.009 0.000 2.027 329 L HA -0.160 4.185 4.340 0.009 0.000 0.206 329 L C 2.448 179.297 176.870 -0.035 0.000 1.074 329 L CA 2.541 57.351 54.840 -0.049 0.000 0.745 329 L CB -0.765 41.240 42.059 -0.091 0.000 0.898 329 L HN 0.615 nan 8.230 nan 0.000 0.433 330 H N -0.532 118.509 119.070 -0.048 0.000 2.290 330 H HA -0.130 4.431 4.556 0.009 0.000 0.298 330 H C 1.931 177.257 175.328 -0.004 0.000 1.087 330 H CA 1.879 57.913 56.048 -0.023 0.000 1.291 330 H CB -0.360 29.420 29.762 0.030 0.000 1.369 330 H HN 0.470 nan 8.280 nan 0.000 0.492 331 G N -0.514 108.406 108.800 0.200 0.000 2.440 331 G HA2 -0.251 3.714 3.960 0.009 0.000 0.218 331 G HA3 -0.251 3.714 3.960 0.009 0.000 0.218 331 G C 1.966 176.900 174.900 0.056 0.000 1.154 331 G CA 0.863 46.043 45.100 0.134 0.000 0.767 331 G HN 0.554 nan 8.290 nan 0.000 0.552 332 G N 0.711 109.527 108.800 0.027 0.000 2.402 332 G HA2 -0.086 3.879 3.960 0.009 0.000 0.216 332 G HA3 -0.086 3.879 3.960 0.009 0.000 0.216 332 G C 1.813 176.724 174.900 0.019 0.000 1.162 332 G CA 0.662 45.773 45.100 0.017 0.000 0.777 332 G HN 0.414 nan 8.290 nan 0.000 0.539 333 L N 0.069 121.264 121.223 -0.048 0.000 2.056 333 L HA -0.016 4.329 4.340 0.009 0.000 0.207 333 L C 2.797 179.731 176.870 0.107 0.000 1.078 333 L CA 1.429 56.271 54.840 0.003 0.000 0.749 333 L CB -0.354 41.517 42.059 -0.313 0.000 0.901 333 L HN 0.204 nan 8.230 nan 0.000 0.433 334 K N 0.500 120.889 120.400 -0.017 0.000 2.063 334 K HA -0.202 4.123 4.320 0.009 0.000 0.208 334 K C 2.162 178.783 176.600 0.035 0.000 1.048 334 K CA 1.410 57.699 56.287 0.004 0.000 0.928 334 K CB -0.109 32.379 32.500 -0.020 0.000 0.713 334 K HN 0.266 nan 8.250 nan 0.000 0.442 335 A N 0.957 123.799 122.820 0.038 0.000 1.940 335 A HA -0.179 4.146 4.320 0.009 0.000 0.219 335 A C 2.061 179.657 177.584 0.019 0.000 1.176 335 A CA 1.710 53.766 52.037 0.032 0.000 0.631 335 A CB -0.444 18.577 19.000 0.035 0.000 0.814 335 A HN 0.376 nan 8.150 nan 0.000 0.446 336 M N -1.962 117.659 119.600 0.035 0.000 2.476 336 M HA 0.068 4.554 4.480 0.009 0.000 0.262 336 M C 1.448 177.674 176.300 -0.124 0.000 1.079 336 M CA 1.119 56.412 55.300 -0.011 0.000 1.104 336 M CB 0.124 32.765 32.600 0.068 0.000 1.409 336 M HN 0.687 nan 8.290 nan 0.000 0.467 337 G N -0.366 108.380 108.800 -0.090 0.000 2.168 337 G HA2 -0.197 3.768 3.960 0.009 0.000 0.197 337 G HA3 -0.197 3.768 3.960 0.009 0.000 0.197 337 G C -0.111 174.694 174.900 -0.159 0.000 0.997 337 G CA -0.759 44.263 45.100 -0.131 0.000 0.658 337 G HN 0.283 nan 8.290 nan 0.000 0.513 338 F N 1.350 121.290 119.950 -0.016 0.000 2.518 338 F HA 0.460 4.993 4.527 0.009 0.000 0.359 338 F C 1.323 177.108 175.800 -0.026 0.000 1.118 338 F CA -0.133 57.858 58.000 -0.015 0.000 1.287 338 F CB 0.646 39.619 39.000 -0.045 0.000 1.132 338 F HN 0.040 nan 8.300 nan 0.000 0.587 339 R N 4.542 125.162 120.500 0.200 0.000 2.216 339 R HA 0.434 4.779 4.340 0.009 0.000 0.332 339 R C -1.139 175.219 176.300 0.097 0.000 1.056 339 R CA -0.307 55.863 56.100 0.116 0.000 0.901 339 R CB 0.158 30.521 30.300 0.104 0.000 1.039 339 R HN 0.686 nan 8.270 nan 0.000 0.456 340 L N 2.628 123.877 121.223 0.043 0.000 2.352 340 L HA 0.395 4.740 4.340 0.009 0.000 0.269 340 L C 1.696 178.602 176.870 0.060 0.000 1.034 340 L CA -0.701 54.141 54.840 0.004 0.000 0.806 340 L CB 1.557 43.532 42.059 -0.139 0.000 1.244 340 L HN 0.821 nan 8.230 nan 0.000 0.447 341 G N -0.048 108.798 108.800 0.077 0.000 2.509 341 G HA2 -0.053 3.912 3.960 0.009 0.000 0.218 341 G HA3 -0.053 3.912 3.960 0.009 0.000 0.218 341 G C 0.496 175.479 174.900 0.140 0.000 1.124 341 G CA 0.818 45.980 45.100 0.104 0.000 0.776 341 G HN 0.639 nan 8.290 nan 0.000 0.547 342 T N -3.597 111.072 114.554 0.191 0.000 2.912 342 T HA 0.509 4.864 4.350 0.009 0.000 0.299 342 T C 0.298 175.173 174.700 0.291 0.000 1.052 342 T CA -0.728 61.514 62.100 0.236 0.000 0.996 342 T CB 2.566 71.596 68.868 0.269 0.000 1.070 342 T HN -0.140 nan 8.240 nan 0.000 0.465 343 E N 1.562 121.884 120.200 0.203 0.000 2.152 343 E HA 0.043 4.399 4.350 0.009 0.000 0.192 343 E C 1.200 177.938 176.600 0.231 0.000 0.983 343 E CA 1.267 57.783 56.400 0.192 0.000 0.818 343 E CB 0.048 29.819 29.700 0.118 0.000 0.758 343 E HN 0.917 nan 8.360 nan 0.000 0.467 344 T N -2.625 111.998 114.554 0.115 0.000 2.930 344 T HA 0.277 4.633 4.350 0.009 0.000 0.290 344 T C 0.040 174.511 174.700 -0.381 0.000 1.052 344 T CA -0.926 61.138 62.100 -0.061 0.000 1.017 344 T CB 1.888 70.746 68.868 -0.016 0.000 1.137 344 T HN 0.039 nan 8.240 nan 0.000 0.511 345 C N 2.642 121.595 119.300 -0.577 0.000 2.459 345 C HA 0.326 4.791 4.460 0.009 0.000 0.358 345 C C 0.482 175.480 174.990 0.013 0.000 1.162 345 C CA -0.252 58.470 59.018 -0.494 0.000 1.559 345 C CB -2.305 25.276 27.740 -0.264 0.000 2.132 345 C HN 0.820 nan 8.230 nan 0.000 0.536 346 D N 2.190 122.669 120.400 0.131 0.000 2.407 346 D HA 0.135 4.780 4.640 0.009 0.000 0.208 346 D C 0.862 177.520 176.300 0.596 0.000 1.083 346 D CA 0.651 54.837 54.000 0.310 0.000 0.844 346 D CB 0.583 41.525 40.800 0.235 0.000 0.967 346 D HN 0.718 nan 8.370 nan 0.000 0.506 347 S N -1.130 114.871 115.700 0.502 0.000 2.757 347 S HA 0.619 5.095 4.470 0.009 0.000 0.285 347 S C -0.013 174.633 174.600 0.076 0.000 1.196 347 S CA -0.334 58.146 58.200 0.468 0.000 0.856 347 S CB 1.351 64.811 63.200 0.433 0.000 1.212 347 S HN -0.134 nan 8.310 nan 0.000 0.516 348 A N -0.048 122.750 122.820 -0.037 0.000 2.337 348 A HA 0.542 4.867 4.320 0.009 0.000 0.227 348 A C 0.245 177.910 177.584 0.136 0.000 1.259 348 A CA -0.220 51.727 52.037 -0.150 0.000 0.870 348 A CB -0.808 17.907 19.000 -0.475 0.000 0.927 348 A HN 0.633 nan 8.150 nan 0.000 0.497 349 I N 0.845 121.539 120.570 0.207 0.000 2.354 349 I HA 0.317 4.492 4.170 0.009 0.000 0.292 349 I C -0.999 175.228 176.117 0.182 0.000 0.989 349 I CA -0.666 60.773 61.300 0.233 0.000 1.188 349 I CB 2.060 40.227 38.000 0.279 0.000 1.342 349 I HN -0.145 nan 8.210 nan 0.000 0.457 350 V N 6.006 125.996 119.914 0.126 0.000 2.378 350 V HA 0.578 4.703 4.120 0.009 0.000 0.288 350 V C 0.191 176.310 176.094 0.043 0.000 1.016 350 V CA -0.593 61.763 62.300 0.093 0.000 0.840 350 V CB 1.478 33.307 31.823 0.010 0.000 0.994 350 V HN 0.807 nan 8.190 nan 0.000 0.431 351 A N 5.000 127.856 122.820 0.060 0.000 2.276 351 A HA 0.784 5.109 4.320 0.009 0.000 0.316 351 A C -0.505 177.086 177.584 0.012 0.000 1.229 351 A CA -0.471 51.599 52.037 0.054 0.000 0.851 351 A CB 1.103 20.156 19.000 0.087 0.000 1.165 351 A HN 0.663 nan 8.150 nan 0.000 0.513 352 V N 4.688 124.605 119.914 0.006 0.000 2.350 352 V HA 0.254 4.379 4.120 0.009 0.000 0.276 352 V C 0.213 176.363 176.094 0.093 0.000 1.028 352 V CA -0.016 62.285 62.300 0.003 0.000 0.860 352 V CB 0.854 32.632 31.823 -0.076 0.000 0.990 352 V HN 0.939 nan 8.190 nan 0.000 0.453 353 M N 6.291 125.961 119.600 0.117 0.000 2.180 353 M HA 0.533 5.018 4.480 0.009 0.000 0.358 353 M C -0.699 175.710 176.300 0.182 0.000 1.233 353 M CA 0.114 55.499 55.300 0.141 0.000 1.114 353 M CB 0.883 33.554 32.600 0.118 0.000 1.594 353 M HN 0.438 nan 8.290 nan 0.000 0.467 354 L N 1.638 122.987 121.223 0.210 0.000 2.279 354 L HA 0.400 4.745 4.340 0.009 0.000 0.262 354 L C 0.873 177.872 176.870 0.215 0.000 1.019 354 L CA -0.646 54.313 54.840 0.198 0.000 0.823 354 L CB 1.789 43.956 42.059 0.180 0.000 1.358 354 L HN 0.687 nan 8.230 nan 0.000 0.432 355 E N -0.003 120.257 120.200 0.100 0.000 2.170 355 E HA -0.040 4.316 4.350 0.009 0.000 0.191 355 E C -0.879 175.631 176.600 -0.150 0.000 0.981 355 E CA 0.735 57.170 56.400 0.059 0.000 0.830 355 E CB 0.333 30.043 29.700 0.017 0.000 0.775 355 E HN 0.716 nan 8.360 nan 0.000 0.470 356 D N -2.285 117.820 120.400 -0.491 0.000 2.665 356 D HA -0.007 4.638 4.640 0.009 0.000 0.287 356 D C 0.186 175.848 176.300 -1.064 0.000 1.266 356 D CA -0.708 52.553 54.000 -1.232 0.000 0.830 356 D CB 0.476 40.928 40.800 -0.580 0.000 1.356 356 D HN -0.256 nan 8.370 nan 0.000 0.437 357 Q N -0.522 118.682 119.800 -0.994 0.000 2.170 357 Q HA -0.201 4.144 4.340 0.009 0.000 0.203 357 Q C 1.522 177.439 176.000 -0.138 0.000 0.976 357 Q CA 1.606 57.244 55.803 -0.275 0.000 0.858 357 Q CB 0.117 28.837 28.738 -0.029 0.000 0.907 357 Q HN 0.661 nan 8.270 nan 0.000 0.433 358 E N 0.140 120.243 120.200 -0.162 0.000 2.051 358 E HA -0.277 4.078 4.350 0.009 0.000 0.192 358 E C 1.997 178.567 176.600 -0.050 0.000 0.991 358 E CA 1.305 57.658 56.400 -0.079 0.000 0.799 358 E CB -0.027 29.628 29.700 -0.076 0.000 0.748 358 E HN 0.369 nan 8.360 nan 0.000 0.449 359 Q N -0.171 119.583 119.800 -0.077 0.000 2.084 359 Q HA -0.181 4.164 4.340 0.009 0.000 0.202 359 Q C 2.055 178.074 176.000 0.033 0.000 0.978 359 Q CA 1.490 57.282 55.803 -0.019 0.000 0.844 359 Q CB -0.180 28.543 28.738 -0.025 0.000 0.898 359 Q HN 0.361 nan 8.270 nan 0.000 0.426 360 A N 0.674 123.512 122.820 0.029 0.000 1.902 360 A HA -0.133 4.192 4.320 0.009 0.000 0.217 360 A C 2.267 179.916 177.584 0.108 0.000 1.181 360 A CA 1.683 53.777 52.037 0.095 0.000 0.623 360 A CB -1.006 18.069 19.000 0.126 0.000 0.818 360 A HN 0.549 nan 8.150 nan 0.000 0.443 361 A N -0.488 122.372 122.820 0.067 0.000 1.877 361 A HA -0.152 4.174 4.320 0.009 0.000 0.216 361 A C 2.292 179.963 177.584 0.145 0.000 1.186 361 A CA 1.921 54.013 52.037 0.093 0.000 0.620 361 A CB -0.577 18.446 19.000 0.038 0.000 0.822 361 A HN 0.531 nan 8.150 nan 0.000 0.443 362 M N -1.521 118.128 119.600 0.082 0.000 2.117 362 M HA -0.155 4.330 4.480 0.009 0.000 0.262 362 M C 2.424 178.758 176.300 0.057 0.000 1.065 362 M CA 1.366 56.702 55.300 0.060 0.000 1.114 362 M CB -0.378 32.241 32.600 0.032 0.000 1.361 362 M HN 0.347 nan 8.290 nan 0.000 0.408 363 M N -1.025 118.620 119.600 0.076 0.000 2.067 363 M HA -0.232 4.254 4.480 0.009 0.000 0.260 363 M C 2.083 178.393 176.300 0.017 0.000 1.069 363 M CA 1.894 57.223 55.300 0.049 0.000 1.117 363 M CB -1.130 31.529 32.600 0.097 0.000 1.334 363 M HN 0.504 nan 8.290 nan 0.000 0.407 364 W N 1.261 122.507 121.300 -0.090 0.000 2.338 364 W HA -0.293 4.373 4.660 0.009 0.000 0.304 364 W C 2.498 178.948 176.519 -0.115 0.000 1.212 364 W CA 2.255 59.526 57.345 -0.123 0.000 1.264 364 W CB -0.436 28.958 29.460 -0.109 0.000 1.142 364 W HN 0.297 nan 8.180 nan 0.000 0.512 365 Q N 0.553 120.357 119.800 0.007 0.000 2.079 365 Q HA -0.094 4.251 4.340 0.009 0.000 0.200 365 Q C 2.279 178.138 176.000 -0.234 0.000 0.974 365 Q CA 2.577 58.279 55.803 -0.169 0.000 0.840 365 Q CB -0.902 27.857 28.738 0.035 0.000 0.898 365 Q HN 0.262 nan 8.270 nan 0.000 0.430 366 A N 0.070 122.798 122.820 -0.154 0.000 1.902 366 A HA -0.139 4.186 4.320 0.009 0.000 0.217 366 A C 2.100 179.548 177.584 -0.228 0.000 1.181 366 A CA 1.406 53.352 52.037 -0.152 0.000 0.623 366 A CB -0.782 18.159 19.000 -0.099 0.000 0.818 366 A HN 0.447 nan 8.150 nan 0.000 0.443 367 L N -1.280 119.754 121.223 -0.316 0.000 2.017 367 L HA -0.177 4.168 4.340 0.009 0.000 0.208 367 L C 2.575 179.217 176.870 -0.380 0.000 1.073 367 L CA 1.244 55.849 54.840 -0.392 0.000 0.745 367 L CB -0.533 41.213 42.059 -0.523 0.000 0.894 367 L HN 0.445 nan 8.230 nan 0.000 0.432 368 L N -0.052 120.861 121.223 -0.517 0.000 2.017 368 L HA -0.231 4.114 4.340 0.009 0.000 0.208 368 L C 2.058 178.757 176.870 -0.286 0.000 1.073 368 L CA 1.898 56.452 54.840 -0.477 0.000 0.745 368 L CB -0.642 40.951 42.059 -0.777 0.000 0.894 368 L HN 0.198 nan 8.230 nan 0.000 0.432 369 D N -0.531 119.717 120.400 -0.253 0.000 2.178 369 D HA -0.113 4.532 4.640 0.009 0.000 0.201 369 D C 1.990 178.213 176.300 -0.128 0.000 0.980 369 D CA 1.354 55.259 54.000 -0.159 0.000 0.842 369 D CB -0.338 40.386 40.800 -0.128 0.000 0.948 369 D HN 0.523 nan 8.370 nan 0.000 0.472 370 G N -0.945 107.768 108.800 -0.145 0.000 2.813 370 G HA2 0.265 4.230 3.960 0.009 0.000 0.209 370 G HA3 0.265 4.230 3.960 0.009 0.000 0.209 370 G C 1.057 175.895 174.900 -0.103 0.000 1.150 370 G CA 0.450 45.482 45.100 -0.114 0.000 0.785 370 G HN 0.451 nan 8.290 nan 0.000 0.535 371 G N -1.263 107.467 108.800 -0.117 0.000 2.145 371 G HA2 -0.030 3.935 3.960 0.009 0.000 0.176 371 G HA3 -0.030 3.935 3.960 0.009 0.000 0.176 371 G C -0.405 174.449 174.900 -0.077 0.000 1.013 371 G CA 0.038 45.087 45.100 -0.085 0.000 0.689 371 G HN 0.839 nan 8.290 nan 0.000 0.506 372 L N 0.345 121.496 121.223 -0.120 0.000 2.410 372 L HA 0.815 5.160 4.340 0.009 0.000 0.270 372 L C -0.937 175.867 176.870 -0.109 0.000 0.983 372 L CA -1.876 52.905 54.840 -0.098 0.000 0.822 372 L CB 1.592 43.556 42.059 -0.157 0.000 1.285 372 L HN 0.276 nan 8.230 nan 0.000 0.409 373 Y N 5.994 126.224 120.300 -0.116 0.000 2.331 373 Y HA 0.676 5.231 4.550 0.008 0.000 0.338 373 Y C -0.665 175.241 175.900 0.011 0.000 0.976 373 Y CA -0.481 57.570 58.100 -0.080 0.000 1.137 373 Y CB 1.206 39.659 38.460 -0.012 0.000 1.172 373 Y HN 0.540 nan 8.280 nan 0.000 0.478 374 V N 2.330 121.892 119.914 -0.588 0.000 3.126 374 V HA 0.617 4.742 4.120 0.009 0.000 0.314 374 V C -0.981 174.843 176.094 -0.449 0.000 1.138 374 V CA -1.450 60.606 62.300 -0.405 0.000 1.034 374 V CB 2.036 33.819 31.823 -0.068 0.000 1.075 374 V HN 0.821 nan 8.190 nan 0.000 0.442 375 N N 1.567 120.169 118.700 -0.164 0.000 2.499 375 N HA 0.556 5.302 4.740 0.009 0.000 0.281 375 N C -0.479 175.047 175.510 0.027 0.000 1.098 375 N CA -0.479 52.564 53.050 -0.013 0.000 0.979 375 N CB 1.360 39.945 38.487 0.164 0.000 1.121 375 N HN 0.846 nan 8.380 nan 0.000 0.466 376 M N 2.829 122.339 119.600 -0.149 0.000 2.211 376 M HA 0.348 4.833 4.480 0.009 0.000 0.356 376 M C -0.316 176.037 176.300 0.088 0.000 1.216 376 M CA -0.290 54.898 55.300 -0.187 0.000 1.134 376 M CB 0.682 32.867 32.600 -0.691 0.000 1.564 376 M HN 0.624 nan 8.290 nan 0.000 0.463 377 A N 5.707 128.595 122.820 0.112 0.000 2.548 377 A HA 0.183 4.508 4.320 0.009 0.000 0.247 377 A C -0.149 177.525 177.584 0.149 0.000 1.067 377 A CA 0.066 52.177 52.037 0.122 0.000 0.757 377 A CB -0.155 18.891 19.000 0.076 0.000 0.996 377 A HN 0.893 nan 8.150 nan 0.000 0.504 378 R N 3.612 124.133 120.500 0.035 0.000 2.347 378 R HA 0.191 4.536 4.340 0.009 0.000 0.304 378 R C -1.822 174.352 176.300 -0.209 0.000 1.072 378 R CA -1.398 54.562 56.100 -0.233 0.000 0.980 378 R CB 0.366 30.517 30.300 -0.249 0.000 0.986 378 R HN 0.489 nan 8.270 nan 0.000 0.448 379 P HA -0.129 nan 4.420 nan 0.000 0.216 379 P C -1.448 175.758 177.300 -0.157 0.000 1.150 379 P CA 1.242 64.244 63.100 -0.162 0.000 0.843 379 P CB -0.427 31.183 31.700 -0.150 0.000 0.787 380 P HA -0.048 nan 4.420 nan 0.000 0.222 380 P C 1.023 178.239 177.300 -0.140 0.000 1.147 380 P CA 1.448 64.456 63.100 -0.152 0.000 0.790 380 P CB -0.450 31.153 31.700 -0.162 0.000 0.780 381 A N -1.930 120.808 122.820 -0.135 0.000 2.197 381 A HA 0.178 4.504 4.320 0.009 0.000 0.210 381 A C 0.875 178.398 177.584 -0.101 0.000 1.180 381 A CA 0.619 52.589 52.037 -0.113 0.000 0.846 381 A CB -0.352 18.597 19.000 -0.085 0.000 0.884 381 A HN 0.098 nan 8.150 nan 0.000 0.487 382 T N 3.019 117.510 114.554 -0.106 0.000 2.797 382 T HA 0.520 4.876 4.350 0.009 0.000 0.279 382 T C -2.716 171.906 174.700 -0.131 0.000 0.991 382 T CA -1.099 60.936 62.100 -0.108 0.000 0.979 382 T CB 1.733 70.543 68.868 -0.096 0.000 0.943 382 T HN 0.180 nan 8.240 nan 0.000 0.444 383 P HA 0.368 nan 4.420 nan 0.000 0.272 383 P C -0.540 176.653 177.300 -0.179 0.000 1.223 383 P CA -0.582 62.432 63.100 -0.144 0.000 0.784 383 P CB 0.428 32.047 31.700 -0.135 0.000 0.923 384 A N 1.350 124.084 122.820 -0.144 0.000 2.498 384 A HA 0.419 4.744 4.320 0.009 0.000 0.239 384 A C 1.463 178.924 177.584 -0.206 0.000 1.068 384 A CA 0.682 52.633 52.037 -0.143 0.000 0.766 384 A CB -1.295 17.662 19.000 -0.071 0.000 1.003 384 A HN 0.965 nan 8.150 nan 0.000 0.497 385 G N 1.540 110.158 108.800 -0.303 0.000 2.179 385 G HA2 -0.180 3.785 3.960 0.009 0.000 0.260 385 G HA3 -0.180 3.785 3.960 0.009 0.000 0.260 385 G C 0.321 174.733 174.900 -0.813 0.000 0.977 385 G CA 0.585 45.476 45.100 -0.347 0.000 0.641 385 G HN 1.289 nan 8.290 nan 0.000 0.533 386 T N 0.706 114.659 114.554 -1.002 0.000 2.807 386 T HA 0.667 5.022 4.350 0.009 0.000 0.279 386 T C -0.887 173.236 174.700 -0.962 0.000 0.993 386 T CA -0.197 61.438 62.100 -0.775 0.000 0.970 386 T CB 1.070 69.740 68.868 -0.331 0.000 0.950 386 T HN 0.315 nan 8.240 nan 0.000 0.441 387 F N 4.376 124.345 119.950 0.032 0.000 2.562 387 F HA 0.720 5.253 4.527 0.009 0.000 0.319 387 F C -0.538 175.294 175.800 0.053 0.000 1.154 387 F CA -1.305 56.720 58.000 0.041 0.000 0.931 387 F CB 1.237 40.263 39.000 0.043 0.000 1.198 387 F HN 0.370 nan 8.300 nan 0.000 0.444 388 L N 1.057 122.395 121.223 0.191 0.000 2.568 388 L HA 0.827 5.172 4.340 0.009 0.000 0.257 388 L C -1.857 175.093 176.870 0.133 0.000 1.024 388 L CA -1.143 53.786 54.840 0.148 0.000 0.854 388 L CB 1.864 43.985 42.059 0.103 0.000 1.460 388 L HN 0.486 nan 8.230 nan 0.000 0.409 389 L N 0.885 122.186 121.223 0.130 0.000 2.334 389 L HA 0.732 5.078 4.340 0.009 0.000 0.276 389 L C -0.312 176.625 176.870 0.112 0.000 1.014 389 L CA -0.676 54.242 54.840 0.130 0.000 0.815 389 L CB 1.992 44.150 42.059 0.165 0.000 1.268 389 L HN 0.637 nan 8.230 nan 0.000 0.428 390 R N 1.129 121.697 120.500 0.113 0.000 2.437 390 R HA 0.539 4.884 4.340 0.009 0.000 0.310 390 R C -1.358 174.982 176.300 0.065 0.000 0.955 390 R CA -0.469 55.699 56.100 0.114 0.000 0.851 390 R CB 1.731 32.142 30.300 0.186 0.000 1.161 390 R HN 0.593 nan 8.270 nan 0.000 0.446 391 C N 1.886 121.207 119.300 0.035 0.000 2.358 391 C HA 0.613 5.078 4.460 0.009 0.000 0.342 391 C C 0.166 175.131 174.990 -0.041 0.000 1.234 391 C CA -0.783 58.227 59.018 -0.014 0.000 1.969 391 C CB 1.086 28.805 27.740 -0.034 0.000 2.346 391 C HN 0.852 nan 8.230 nan 0.000 0.525 392 S N 2.199 117.824 115.700 -0.124 0.000 2.561 392 S HA 0.767 5.242 4.470 0.009 0.000 0.303 392 S C -0.898 173.709 174.600 0.013 0.000 1.110 392 S CA -0.533 57.603 58.200 -0.107 0.000 1.034 392 S CB 0.554 63.424 63.200 -0.549 0.000 1.010 392 S HN 0.482 nan 8.310 nan 0.000 0.482 393 I N 1.992 122.615 120.570 0.089 0.000 2.662 393 I HA 0.450 4.625 4.170 0.009 0.000 0.291 393 I C 0.308 176.516 176.117 0.152 0.000 1.046 393 I CA -0.320 61.052 61.300 0.120 0.000 1.361 393 I CB 1.102 39.104 38.000 0.004 0.000 1.429 393 I HN 0.870 nan 8.210 nan 0.000 0.558 394 C N 3.976 123.423 119.300 0.245 0.000 2.455 394 C HA 0.720 5.185 4.460 0.009 0.000 0.320 394 C C 1.565 176.539 174.990 -0.027 0.000 1.226 394 C CA -0.357 58.648 59.018 -0.021 0.000 1.569 394 C CB 0.792 28.326 27.740 -0.343 0.000 2.200 394 C HN 0.970 nan 8.230 nan 0.000 0.491 395 A N 2.594 125.371 122.820 -0.072 0.000 2.024 395 A HA -0.084 4.241 4.320 0.009 0.000 0.220 395 A C 1.704 179.268 177.584 -0.033 0.000 1.164 395 A CA 1.721 53.726 52.037 -0.054 0.000 0.643 395 A CB -0.222 18.750 19.000 -0.047 0.000 0.806 395 A HN 0.912 nan 8.150 nan 0.000 0.451 396 E N -0.304 119.847 120.200 -0.081 0.000 2.474 396 E HA 0.065 4.420 4.350 0.009 0.000 0.195 396 E C -0.491 176.049 176.600 -0.101 0.000 1.039 396 E CA -0.124 56.226 56.400 -0.084 0.000 0.881 396 E CB -0.303 29.341 29.700 -0.093 0.000 0.970 396 E HN 0.793 nan 8.360 nan 0.000 0.486 397 H N 1.069 120.127 119.070 -0.021 0.000 2.928 397 H HA 0.035 4.596 4.556 0.009 0.000 0.338 397 H C 0.819 176.139 175.328 -0.012 0.000 1.047 397 H CA 0.572 56.610 56.048 -0.018 0.000 1.435 397 H CB 0.615 30.366 29.762 -0.018 0.000 1.428 397 H HN -0.057 nan 8.280 nan 0.000 0.590 398 T N 0.893 115.523 114.554 0.126 0.000 2.918 398 T HA 0.126 4.481 4.350 0.009 0.000 0.283 398 T C -1.738 172.999 174.700 0.061 0.000 1.001 398 T CA -2.111 60.030 62.100 0.068 0.000 1.041 398 T CB 1.481 70.375 68.868 0.042 0.000 1.028 398 T HN 0.309 nan 8.240 nan 0.000 0.511 399 P HA -0.096 nan 4.420 nan 0.000 0.216 399 P C 1.667 178.980 177.300 0.023 0.000 1.150 399 P CA 1.559 64.677 63.100 0.030 0.000 0.843 399 P CB -0.282 31.434 31.700 0.027 0.000 0.787 400 A N -0.338 122.496 122.820 0.024 0.000 1.883 400 A HA -0.287 4.038 4.320 0.009 0.000 0.217 400 A C 2.265 179.860 177.584 0.019 0.000 1.186 400 A CA 1.783 53.831 52.037 0.019 0.000 0.624 400 A CB -1.386 17.625 19.000 0.018 0.000 0.822 400 A HN 0.201 nan 8.150 nan 0.000 0.444 401 Q N -0.755 119.063 119.800 0.030 0.000 2.084 401 Q HA -0.135 4.210 4.340 0.009 0.000 0.202 401 Q C 2.029 178.020 176.000 -0.015 0.000 0.978 401 Q CA 1.301 57.122 55.803 0.030 0.000 0.844 401 Q CB -0.275 28.520 28.738 0.094 0.000 0.898 401 Q HN 0.614 nan 8.270 nan 0.000 0.426 402 I N 0.863 121.415 120.570 -0.031 0.000 2.226 402 I HA -0.253 3.923 4.170 0.009 0.000 0.245 402 I C 2.250 178.354 176.117 -0.022 0.000 1.100 402 I CA 1.404 62.666 61.300 -0.064 0.000 1.374 402 I CB -1.104 36.864 38.000 -0.052 0.000 1.057 402 I HN 0.299 nan 8.210 nan 0.000 0.413 403 Q N 0.174 119.974 119.800 -0.000 0.000 2.119 403 Q HA -0.119 4.226 4.340 0.009 0.000 0.201 403 Q C 2.261 178.273 176.000 0.021 0.000 0.972 403 Q CA 1.630 57.441 55.803 0.013 0.000 0.847 403 Q CB -0.820 27.927 28.738 0.016 0.000 0.903 403 Q HN 0.467 nan 8.270 nan 0.000 0.433 404 T N 1.144 115.707 114.554 0.015 0.000 2.684 404 T HA -0.111 4.244 4.350 0.009 0.000 0.267 404 T C 2.098 176.816 174.700 0.029 0.000 1.036 404 T CA 1.466 63.577 62.100 0.017 0.000 1.148 404 T CB -0.307 68.567 68.868 0.010 0.000 0.863 404 T HN 0.041 nan 8.240 nan 0.000 0.436 405 V N 1.483 121.414 119.914 0.028 0.000 2.287 405 V HA -0.154 3.971 4.120 0.009 0.000 0.248 405 V C 2.499 178.696 176.094 0.172 0.000 1.053 405 V CA 1.555 63.901 62.300 0.077 0.000 1.027 405 V CB -0.703 31.139 31.823 0.031 0.000 0.646 405 V HN 0.439 nan 8.190 nan 0.000 0.447 406 L N 0.272 121.557 121.223 0.103 0.000 2.046 406 L HA -0.115 4.231 4.340 0.009 0.000 0.208 406 L C 2.639 179.601 176.870 0.154 0.000 1.077 406 L CA 1.793 56.705 54.840 0.120 0.000 0.747 406 L CB -1.134 40.957 42.059 0.053 0.000 0.896 406 L HN 0.476 nan 8.230 nan 0.000 0.432 407 G N -0.525 108.334 108.800 0.098 0.000 2.422 407 G HA2 -0.249 3.716 3.960 0.009 0.000 0.218 407 G HA3 -0.249 3.716 3.960 0.009 0.000 0.218 407 G C 1.633 176.581 174.900 0.080 0.000 1.146 407 G CA 0.624 45.772 45.100 0.080 0.000 0.769 407 G HN 0.212 nan 8.290 nan 0.000 0.547 408 M N -0.688 118.952 119.600 0.066 0.000 2.175 408 M HA 0.124 4.610 4.480 0.009 0.000 0.264 408 M C 2.273 178.568 176.300 -0.008 0.000 1.063 408 M CA 1.010 56.308 55.300 -0.004 0.000 1.119 408 M CB -0.272 32.288 32.600 -0.066 0.000 1.377 408 M HN 0.214 nan 8.290 nan 0.000 0.415 409 F N 0.557 120.515 119.950 0.013 0.000 2.146 409 F HA -0.257 4.275 4.527 0.009 0.000 0.298 409 F C 2.770 178.711 175.800 0.235 0.000 1.096 409 F CA 1.762 59.801 58.000 0.066 0.000 1.275 409 F CB -0.408 38.566 39.000 -0.044 0.000 1.008 409 F HN 0.156 nan 8.300 nan 0.000 0.480 410 Q N 0.837 120.848 119.800 0.352 0.000 2.061 410 Q HA -0.190 4.155 4.340 0.009 0.000 0.204 410 Q C 2.147 178.228 176.000 0.135 0.000 0.984 410 Q CA 2.255 58.193 55.803 0.225 0.000 0.846 410 Q CB -0.677 28.145 28.738 0.139 0.000 0.902 410 Q HN 0.320 nan 8.270 nan 0.000 0.421 411 A N 0.295 123.168 122.820 0.090 0.000 1.877 411 A HA -0.003 4.323 4.320 0.009 0.000 0.216 411 A C 2.315 179.918 177.584 0.032 0.000 1.186 411 A CA 2.070 54.131 52.037 0.039 0.000 0.620 411 A CB -1.269 17.737 19.000 0.011 0.000 0.822 411 A HN 0.565 nan 8.150 nan 0.000 0.443 412 A N -0.589 122.245 122.820 0.024 0.000 1.898 412 A HA 0.184 4.509 4.320 0.009 0.000 0.216 412 A C 2.417 180.050 177.584 0.081 0.000 1.181 412 A CA 1.819 53.858 52.037 0.002 0.000 0.620 412 A CB -1.377 17.563 19.000 -0.101 0.000 0.819 412 A HN 0.718 nan 8.150 nan 0.000 0.442 413 G N -0.644 108.281 108.800 0.209 0.000 2.418 413 G HA2 -0.257 3.708 3.960 0.009 0.000 0.217 413 G HA3 -0.257 3.708 3.960 0.009 0.000 0.217 413 G C 1.768 176.700 174.900 0.052 0.000 1.158 413 G CA 1.063 46.306 45.100 0.237 0.000 0.771 413 G HN 0.539 nan 8.290 nan 0.000 0.545 414 R N 0.358 120.876 120.500 0.030 0.000 2.092 414 R HA 0.100 4.445 4.340 0.009 0.000 0.231 414 R C 2.870 179.171 176.300 0.001 0.000 1.119 414 R CA 1.269 57.365 56.100 -0.006 0.000 0.970 414 R CB -0.298 29.999 30.300 -0.004 0.000 0.864 414 R HN 0.293 nan 8.270 nan 0.000 0.440 415 A N -0.023 122.804 122.820 0.011 0.000 1.930 415 A HA -0.069 4.256 4.320 0.009 0.000 0.217 415 A C 2.047 179.634 177.584 0.006 0.000 1.175 415 A CA 1.320 53.360 52.037 0.004 0.000 0.627 415 A CB -0.133 18.866 19.000 -0.001 0.000 0.815 415 A HN 0.227 nan 8.150 nan 0.000 0.443 416 V N -1.303 118.622 119.914 0.018 0.000 3.235 416 V HA 0.258 4.383 4.120 0.009 0.000 0.259 416 V C 1.805 177.908 176.094 0.015 0.000 1.133 416 V CA 1.089 63.402 62.300 0.021 0.000 1.128 416 V CB -0.548 31.300 31.823 0.041 0.000 0.757 416 V HN 1.093 nan 8.190 nan 0.000 0.469 417 G N -0.122 108.682 108.800 0.007 0.000 2.131 417 G HA2 -0.243 3.722 3.960 0.009 0.000 0.223 417 G HA3 -0.243 3.722 3.960 0.009 0.000 0.223 417 G C 0.625 175.517 174.900 -0.013 0.000 0.990 417 G CA 0.366 45.461 45.100 -0.008 0.000 0.671 417 G HN 0.289 nan 8.290 nan 0.000 0.521 418 V N 0.588 120.502 119.914 -0.001 0.000 2.548 418 V HA 0.016 4.141 4.120 0.009 0.000 0.249 418 V C 2.413 178.427 176.094 -0.134 0.000 1.055 418 V CA 2.309 64.607 62.300 -0.004 0.000 1.065 418 V CB -0.329 31.574 31.823 0.133 0.000 0.681 418 V HN 0.880 nan 8.190 nan 0.000 0.462 419 I N -3.922 116.523 120.570 -0.209 0.000 4.592 419 I HA 0.715 4.890 4.170 0.009 0.000 0.329 419 I C 0.714 176.740 176.117 -0.151 0.000 1.309 419 I CA 0.438 61.573 61.300 -0.276 0.000 1.243 419 I CB 1.046 38.728 38.000 -0.531 0.000 1.241 419 I HN 0.187 nan 8.210 nan 0.000 0.434 420 G N 0.000 108.740 108.800 -0.100 0.000 5.446 420 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 420 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 420 G CA 0.000 nan 45.100 nan 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925