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 2w8v_1_A DATA FIRST_RESID 22 DATA SEQUENCE RDLLSKFDGL IAERQKLLDS GVTDPFAIVM EQVKSPTEAV IRGKDTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKEA LEKFGSGTWG SRMLNGTFHD HMEVEQALRD DATA SEQUENCE FYGTTGAIVF STGYMANLGI ISTLAGKGEY VILDADSHAS IYDGCQQGNA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PKEPAKLVVL EGVYSMLGDI APLKEMVAVA DATA SEQUENCE KKHGAMVLVD EAHSMGFFGP NGRGVYEAQG LEGQIDFVVG TFSXSVGTVG 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 0.000 176.277 176.300 -0.039 0.000 0.893 22 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 22 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 23 D N 0.328 120.698 120.400 -0.050 0.000 2.867 23 D HA 0.226 4.843 4.640 -0.039 0.000 0.308 23 D C 0.634 176.883 176.300 -0.086 0.000 1.202 23 D CA -0.831 53.138 54.000 -0.053 0.000 1.035 23 D CB 0.238 41.019 40.800 -0.033 0.000 1.427 23 D HN 0.382 nan 8.370 nan 0.000 0.570 24 L N -0.901 120.272 121.223 -0.082 0.000 2.362 24 L HA 0.012 4.329 4.340 -0.039 0.000 0.219 24 L C 1.479 178.208 176.870 -0.235 0.000 1.134 24 L CA 0.730 55.493 54.840 -0.128 0.000 0.807 24 L CB -0.407 41.610 42.059 -0.070 0.000 0.927 24 L HN 0.244 nan 8.230 nan 0.000 0.447 25 L N -1.901 119.227 121.223 -0.158 0.000 2.607 25 L HA 0.090 4.407 4.340 -0.039 0.000 0.228 25 L C 2.290 179.039 176.870 -0.202 0.000 1.123 25 L CA 0.473 55.211 54.840 -0.170 0.000 0.890 25 L CB -0.025 42.107 42.059 0.122 0.000 1.103 25 L HN -0.010 nan 8.230 nan 0.000 0.468 26 S N 0.644 116.238 115.700 -0.177 0.000 2.400 26 S HA -0.222 4.225 4.470 -0.039 0.000 0.232 26 S C 1.900 176.392 174.600 -0.179 0.000 1.025 26 S CA 1.477 59.601 58.200 -0.126 0.000 0.993 26 S CB -0.254 62.889 63.200 -0.096 0.000 0.808 26 S HN 0.594 nan 8.310 nan 0.000 0.478 27 K N 0.637 120.833 120.400 -0.340 0.000 2.360 27 K HA -0.083 4.214 4.320 -0.039 0.000 0.201 27 K C 0.741 177.181 176.600 -0.266 0.000 1.046 27 K CA 1.311 57.384 56.287 -0.356 0.000 0.940 27 K CB -0.458 31.752 32.500 -0.484 0.000 0.748 27 K HN 0.323 nan 8.250 nan 0.000 0.465 28 F N 1.751 121.683 119.950 -0.030 0.000 2.727 28 F HA 0.156 4.655 4.527 -0.046 0.000 0.302 28 F C 1.156 176.937 175.800 -0.032 0.000 1.097 28 F CA -0.594 57.385 58.000 -0.035 0.000 1.330 28 F CB -0.120 38.858 39.000 -0.037 0.000 1.084 28 F HN -0.048 nan 8.300 nan 0.000 0.578 29 D N 0.624 121.082 120.400 0.097 0.000 2.158 29 D HA -0.165 4.451 4.640 -0.039 0.000 0.197 29 D C 2.515 178.842 176.300 0.045 0.000 0.995 29 D CA 1.576 55.609 54.000 0.056 0.000 0.846 29 D CB -0.572 40.237 40.800 0.016 0.000 0.941 29 D HN 0.356 nan 8.370 nan 0.000 0.456 30 G N 0.593 109.417 108.800 0.041 0.000 2.404 30 G HA2 -0.182 3.755 3.960 -0.039 0.000 0.215 30 G HA3 -0.182 3.755 3.960 -0.039 0.000 0.215 30 G C 1.815 176.731 174.900 0.026 0.000 1.174 30 G CA 0.255 45.371 45.100 0.026 0.000 0.780 30 G HN 0.259 nan 8.290 nan 0.000 0.537 31 L N 0.128 121.378 121.223 0.045 0.000 2.042 31 L HA -0.061 4.256 4.340 -0.039 0.000 0.210 31 L C 2.866 179.730 176.870 -0.011 0.000 1.076 31 L CA 0.742 55.587 54.840 0.008 0.000 0.749 31 L CB -0.358 41.706 42.059 0.007 0.000 0.893 31 L HN 0.212 nan 8.230 nan 0.000 0.432 32 I N -0.283 120.297 120.570 0.017 0.000 2.179 32 I HA -0.283 3.864 4.170 -0.039 0.000 0.242 32 I C 2.799 178.918 176.117 0.004 0.000 1.088 32 I CA 1.212 62.515 61.300 0.005 0.000 1.357 32 I CB -0.455 37.563 38.000 0.029 0.000 1.051 32 I HN 0.200 nan 8.210 nan 0.000 0.409 33 A N 0.285 123.112 122.820 0.011 0.000 1.902 33 A HA -0.180 4.117 4.320 -0.039 0.000 0.217 33 A C 2.244 179.833 177.584 0.008 0.000 1.181 33 A CA 1.454 53.497 52.037 0.010 0.000 0.623 33 A CB -0.391 18.616 19.000 0.011 0.000 0.818 33 A HN 0.325 nan 8.150 nan 0.000 0.443 34 E N -0.452 119.750 120.200 0.003 0.000 2.106 34 E HA -0.162 4.165 4.350 -0.039 0.000 0.192 34 E C 2.161 178.763 176.600 0.004 0.000 0.984 34 E CA 0.956 57.358 56.400 0.004 0.000 0.806 34 E CB -0.382 29.317 29.700 -0.002 0.000 0.750 34 E HN 0.681 nan 8.360 nan 0.000 0.458 35 R N 0.921 121.411 120.500 -0.016 0.000 2.083 35 R HA -0.210 4.107 4.340 -0.039 0.000 0.237 35 R C 2.292 178.604 176.300 0.020 0.000 1.137 35 R CA 1.802 57.893 56.100 -0.015 0.000 0.951 35 R CB -0.038 30.227 30.300 -0.058 0.000 0.851 35 R HN -0.017 nan 8.270 nan 0.000 0.434 36 Q N 1.001 120.810 119.800 0.014 0.000 2.124 36 Q HA -0.162 4.155 4.340 -0.039 0.000 0.202 36 Q C 1.846 177.862 176.000 0.028 0.000 0.977 36 Q CA 1.946 57.762 55.803 0.022 0.000 0.850 36 Q CB -0.071 28.677 28.738 0.016 0.000 0.901 36 Q HN 0.277 nan 8.270 nan 0.000 0.429 37 K N -0.759 119.656 120.400 0.025 0.000 2.032 37 K HA -0.159 4.138 4.320 -0.039 0.000 0.209 37 K C 1.892 178.514 176.600 0.037 0.000 1.048 37 K CA 1.342 57.645 56.287 0.027 0.000 0.927 37 K CB -0.186 32.328 32.500 0.024 0.000 0.712 37 K HN 0.193 nan 8.250 nan 0.000 0.441 38 L N 1.079 122.331 121.223 0.049 0.000 2.012 38 L HA -0.199 4.118 4.340 -0.039 0.000 0.210 38 L C 2.169 179.079 176.870 0.067 0.000 1.073 38 L CA 1.481 56.362 54.840 0.067 0.000 0.748 38 L CB -0.394 41.730 42.059 0.108 0.000 0.891 38 L HN 0.230 nan 8.230 nan 0.000 0.431 39 L N -0.985 120.281 121.223 0.072 0.000 2.083 39 L HA -0.215 4.102 4.340 -0.039 0.000 0.209 39 L C 2.087 178.988 176.870 0.050 0.000 1.083 39 L CA 1.015 55.896 54.840 0.069 0.000 0.752 39 L CB -0.781 41.320 42.059 0.070 0.000 0.899 39 L HN 0.307 nan 8.230 nan 0.000 0.433 40 D N -0.252 120.173 120.400 0.040 0.000 2.218 40 D HA -0.140 4.477 4.640 -0.039 0.000 0.204 40 D C 2.263 178.581 176.300 0.030 0.000 0.976 40 D CA 1.651 55.670 54.000 0.031 0.000 0.853 40 D CB 0.030 40.845 40.800 0.025 0.000 0.939 40 D HN 0.350 nan 8.370 nan 0.000 0.481 41 S N -0.832 114.887 115.700 0.032 0.000 2.548 41 S HA 0.263 4.710 4.470 -0.039 0.000 0.215 41 S C 0.995 175.614 174.600 0.033 0.000 0.976 41 S CA 0.084 58.300 58.200 0.027 0.000 0.908 41 S CB 0.575 63.789 63.200 0.023 0.000 0.781 41 S HN 0.157 nan 8.310 nan 0.000 0.519 42 G N 0.031 108.858 108.800 0.044 0.000 3.108 42 G HA2 0.601 4.538 3.960 -0.039 0.000 0.268 42 G HA3 0.601 4.538 3.960 -0.039 0.000 0.268 42 G C 0.082 175.022 174.900 0.067 0.000 1.361 42 G CA -0.176 44.961 45.100 0.062 0.000 1.047 42 G HN 0.113 nan 8.290 nan 0.000 0.540 43 V N -0.741 119.228 119.914 0.092 0.000 2.988 43 V HA 0.205 4.302 4.120 -0.039 0.000 0.223 43 V C 1.303 177.454 176.094 0.095 0.000 1.144 43 V CA 0.868 63.211 62.300 0.073 0.000 1.242 43 V CB -0.317 31.535 31.823 0.049 0.000 1.073 43 V HN 0.591 nan 8.190 nan 0.000 0.508 44 T N 2.011 116.651 114.554 0.144 0.000 2.870 44 T HA 0.128 4.455 4.350 -0.039 0.000 0.300 44 T C -0.341 174.505 174.700 0.244 0.000 0.989 44 T CA 0.131 62.337 62.100 0.177 0.000 1.139 44 T CB 0.518 69.473 68.868 0.145 0.000 0.920 44 T HN 0.386 nan 8.240 nan 0.000 0.537 45 D N 4.318 124.806 120.400 0.147 0.000 2.338 45 D HA 0.120 4.737 4.640 -0.039 0.000 0.255 45 D C -1.084 175.240 176.300 0.041 0.000 1.237 45 D CA -2.295 51.759 54.000 0.090 0.000 0.883 45 D CB 1.195 42.059 40.800 0.107 0.000 1.087 45 D HN 0.167 nan 8.370 nan 0.000 0.485 46 P HA -0.069 nan 4.420 nan 0.000 0.226 46 P C 0.795 177.866 177.300 -0.383 0.000 1.153 46 P CA 0.537 63.357 63.100 -0.467 0.000 0.777 46 P CB -0.013 30.959 31.700 -1.214 0.000 0.794 47 F N 0.079 120.023 119.950 -0.010 0.000 2.797 47 F HA 0.343 4.844 4.527 -0.044 0.000 0.302 47 F C 1.655 177.470 175.800 0.025 0.000 1.130 47 F CA 0.106 58.108 58.000 0.003 0.000 1.387 47 F CB -0.356 38.630 39.000 -0.023 0.000 1.107 47 F HN -0.070 nan 8.300 nan 0.000 0.577 48 A N 0.342 123.254 122.820 0.153 0.000 2.806 48 A HA 0.380 4.677 4.320 -0.039 0.000 0.266 48 A C 0.008 177.630 177.584 0.063 0.000 0.926 48 A CA -0.297 51.803 52.037 0.106 0.000 1.068 48 A CB -0.410 18.646 19.000 0.094 0.000 1.189 48 A HN 0.010 nan 8.150 nan 0.000 0.481 49 I N 1.515 122.121 120.570 0.059 0.000 2.533 49 I HA 0.169 4.316 4.170 -0.039 0.000 0.284 49 I C -0.358 175.749 176.117 -0.018 0.000 1.109 49 I CA 0.360 61.647 61.300 -0.023 0.000 1.412 49 I CB 0.953 38.887 38.000 -0.111 0.000 1.396 49 I HN 0.056 nan 8.210 nan 0.000 0.543 50 V N 7.783 127.670 119.914 -0.045 0.000 2.443 50 V HA 0.368 4.465 4.120 -0.039 0.000 0.293 50 V C 0.268 176.337 176.094 -0.042 0.000 1.021 50 V CA -0.708 61.579 62.300 -0.020 0.000 0.848 50 V CB 1.719 33.539 31.823 -0.006 0.000 0.998 50 V HN 0.626 nan 8.190 nan 0.000 0.424 51 M N 3.101 122.687 119.600 -0.022 0.000 2.233 51 M HA 0.303 4.760 4.480 -0.039 0.000 0.350 51 M C 1.024 177.319 176.300 -0.008 0.000 1.176 51 M CA 0.170 55.457 55.300 -0.021 0.000 1.150 51 M CB 1.202 33.812 32.600 0.015 0.000 1.530 51 M HN 0.690 nan 8.290 nan 0.000 0.459 52 E N 1.371 121.562 120.200 -0.015 0.000 2.057 52 E HA -0.008 4.319 4.350 -0.039 0.000 0.190 52 E C -0.177 176.426 176.600 0.005 0.000 0.969 52 E CA 0.799 57.194 56.400 -0.008 0.000 0.812 52 E CB 0.385 30.074 29.700 -0.018 0.000 0.777 52 E HN 0.622 nan 8.360 nan 0.000 0.455 53 Q N 0.271 120.074 119.800 0.004 0.000 2.359 53 Q HA 0.491 4.808 4.340 -0.039 0.000 0.274 53 Q C -1.580 174.431 176.000 0.019 0.000 1.074 53 Q CA -0.545 55.266 55.803 0.013 0.000 0.810 53 Q CB 3.476 32.214 28.738 0.000 0.000 1.342 53 Q HN -0.101 nan 8.270 nan 0.000 0.427 54 V N 2.358 122.294 119.914 0.038 0.000 2.483 54 V HA 0.271 4.368 4.120 -0.039 0.000 0.297 54 V C 0.053 176.129 176.094 -0.030 0.000 1.027 54 V CA -0.606 61.720 62.300 0.043 0.000 0.855 54 V CB 1.546 33.454 31.823 0.142 0.000 0.995 54 V HN 0.751 nan 8.190 nan 0.000 0.424 55 K N 2.305 122.636 120.400 -0.115 0.000 2.141 55 K HA 0.230 4.527 4.320 -0.039 0.000 0.202 55 K C 0.811 177.112 176.600 -0.498 0.000 1.045 55 K CA 0.977 57.132 56.287 -0.220 0.000 0.971 55 K CB 0.365 32.777 32.500 -0.146 0.000 0.795 55 K HN 0.748 nan 8.250 nan 0.000 0.459 56 S N -0.958 114.477 115.700 -0.440 0.000 2.752 56 S HA 0.287 4.734 4.470 -0.039 0.000 0.284 56 S C -2.571 171.900 174.600 -0.216 0.000 1.189 56 S CA -1.193 56.691 58.200 -0.526 0.000 0.835 56 S CB 1.391 64.423 63.200 -0.280 0.000 1.192 56 S HN -0.276 nan 8.310 nan 0.000 0.506 57 P HA 0.016 nan 4.420 nan 0.000 0.219 57 P C 1.155 178.419 177.300 -0.059 0.000 1.146 57 P CA 1.934 65.061 63.100 0.044 0.000 0.808 57 P CB -0.181 31.524 31.700 0.009 0.000 0.779 58 T N -5.853 108.635 114.554 -0.111 0.000 3.040 58 T HA 0.241 4.568 4.350 -0.039 0.000 0.266 58 T C 0.298 174.998 174.700 0.000 0.000 1.005 58 T CA -0.240 61.792 62.100 -0.112 0.000 0.906 58 T CB 0.036 68.770 68.868 -0.223 0.000 1.082 58 T HN -0.002 nan 8.240 nan 0.000 0.531 59 E N 0.483 120.670 120.200 -0.021 0.000 2.275 59 E HA 0.720 5.047 4.350 -0.039 0.000 0.270 59 E C -1.221 175.372 176.600 -0.011 0.000 0.882 59 E CA -1.000 55.395 56.400 -0.007 0.000 0.758 59 E CB 2.364 32.046 29.700 -0.030 0.000 1.195 59 E HN 0.412 nan 8.360 nan 0.000 0.419 60 A N 1.835 124.660 122.820 0.008 0.000 2.593 60 A HA 0.670 4.966 4.320 -0.039 0.000 0.290 60 A C -1.236 176.341 177.584 -0.012 0.000 1.126 60 A CA -0.625 51.414 52.037 0.003 0.000 0.695 60 A CB 1.467 20.485 19.000 0.029 0.000 1.290 60 A HN 0.306 nan 8.150 nan 0.000 0.414 61 V N 1.295 121.197 119.914 -0.019 0.000 2.383 61 V HA 0.470 4.567 4.120 -0.039 0.000 0.275 61 V C -0.491 175.574 176.094 -0.048 0.000 1.036 61 V CA 0.081 62.361 62.300 -0.033 0.000 0.889 61 V CB 0.593 32.399 31.823 -0.028 0.000 0.985 61 V HN 0.577 nan 8.190 nan 0.000 0.459 62 I N 5.096 125.621 120.570 -0.075 0.000 2.499 62 I HA 0.493 4.639 4.170 -0.039 0.000 0.288 62 I C 0.429 176.479 176.117 -0.112 0.000 1.048 62 I CA -0.911 60.320 61.300 -0.114 0.000 1.062 62 I CB 1.831 39.718 38.000 -0.188 0.000 1.238 62 I HN 0.597 nan 8.210 nan 0.000 0.426 63 R N 3.961 124.403 120.500 -0.097 0.000 3.416 63 R HA -0.224 4.093 4.340 -0.039 0.000 0.263 63 R C 0.983 177.242 176.300 -0.068 0.000 1.053 63 R CA 0.670 56.721 56.100 -0.082 0.000 0.705 63 R CB -1.864 28.375 30.300 -0.102 0.000 1.124 63 R HN 1.199 nan 8.270 nan 0.000 0.444 64 G N -0.593 108.173 108.800 -0.056 0.000 2.184 64 G HA2 -0.411 3.526 3.960 -0.039 0.000 0.264 64 G HA3 -0.411 3.526 3.960 -0.039 0.000 0.264 64 G C 0.038 174.910 174.900 -0.047 0.000 0.975 64 G CA 0.783 45.856 45.100 -0.045 0.000 0.642 64 G HN 0.415 nan 8.290 nan 0.000 0.536 65 K N 1.166 121.530 120.400 -0.059 0.000 2.244 65 K HA 0.536 4.833 4.320 -0.039 0.000 0.260 65 K C -0.587 175.982 176.600 -0.052 0.000 0.951 65 K CA -0.854 55.399 56.287 -0.058 0.000 0.826 65 K CB 0.816 33.272 32.500 -0.074 0.000 1.108 65 K HN -0.020 nan 8.250 nan 0.000 0.433 66 D N 2.570 122.946 120.400 -0.040 0.000 2.472 66 D HA 0.076 4.692 4.640 -0.039 0.000 0.248 66 D C -0.701 175.581 176.300 -0.031 0.000 1.174 66 D CA 0.754 54.735 54.000 -0.031 0.000 0.883 66 D CB 0.673 41.458 40.800 -0.025 0.000 1.149 66 D HN 0.420 nan 8.370 nan 0.000 0.488 67 T N 2.828 117.370 114.554 -0.021 0.000 2.881 67 T HA 0.415 4.742 4.350 -0.039 0.000 0.290 67 T C 0.610 175.327 174.700 0.029 0.000 1.000 67 T CA -0.633 61.462 62.100 -0.009 0.000 0.978 67 T CB 1.001 69.854 68.868 -0.025 0.000 0.997 67 T HN 0.150 nan 8.240 nan 0.000 0.443 68 I N 3.375 123.970 120.570 0.042 0.000 2.496 68 I HA 0.191 4.337 4.170 -0.039 0.000 0.285 68 I C -0.015 176.179 176.117 0.128 0.000 1.080 68 I CA -0.381 60.971 61.300 0.087 0.000 1.404 68 I CB 0.529 38.576 38.000 0.078 0.000 1.403 68 I HN 0.361 nan 8.210 nan 0.000 0.539 69 L N 7.526 128.847 121.223 0.164 0.000 2.265 69 L HA 0.224 4.541 4.340 -0.039 0.000 0.288 69 L C 0.174 177.158 176.870 0.191 0.000 1.058 69 L CA -0.157 54.781 54.840 0.163 0.000 0.809 69 L CB 1.080 43.212 42.059 0.123 0.000 1.179 69 L HN 0.557 nan 8.230 nan 0.000 0.429 70 L N 2.912 124.174 121.223 0.064 0.000 3.439 70 L HA 0.410 4.727 4.340 -0.039 0.000 0.313 70 L C 0.794 177.602 176.870 -0.104 0.000 1.292 70 L CA 0.390 55.251 54.840 0.035 0.000 1.020 70 L CB 0.849 42.916 42.059 0.013 0.000 1.424 70 L HN 0.564 nan 8.230 nan 0.000 0.612 71 G N -0.884 107.760 108.800 -0.260 0.000 3.969 71 G HA2 0.286 4.222 3.960 -0.039 0.000 0.291 71 G HA3 0.286 4.222 3.960 -0.039 0.000 0.291 71 G C 0.256 174.893 174.900 -0.438 0.000 1.016 71 G CA 0.610 45.455 45.100 -0.426 0.000 0.819 71 G HN 0.322 nan 8.290 nan 0.000 0.493 72 T N -3.059 111.302 114.554 -0.322 0.000 2.952 72 T HA 0.508 4.835 4.350 -0.039 0.000 0.286 72 T C -0.015 174.427 174.700 -0.431 0.000 1.024 72 T CA -0.721 61.186 62.100 -0.323 0.000 1.029 72 T CB 1.776 70.573 68.868 -0.118 0.000 1.094 72 T HN -0.020 nan 8.240 nan 0.000 0.515 73 Y N 0.785 120.964 120.300 -0.201 0.000 2.746 73 Y HA 0.381 4.906 4.550 -0.042 0.000 0.312 73 Y C 1.206 176.821 175.900 -0.476 0.000 1.117 73 Y CA -1.224 56.588 58.100 -0.479 0.000 1.324 73 Y CB -0.596 37.678 38.460 -0.309 0.000 1.173 73 Y HN 0.633 nan 8.280 nan 0.000 0.529 74 N N 0.029 118.640 118.700 -0.147 0.000 3.259 74 N HA -0.039 4.678 4.740 -0.039 0.000 0.308 74 N C 0.692 176.206 175.510 0.006 0.000 1.334 74 N CA 0.173 53.202 53.050 -0.035 0.000 1.202 74 N CB -0.445 38.037 38.487 -0.009 0.000 1.485 74 N HN 0.173 nan 8.380 nan 0.000 0.549 75 Y N 0.124 120.473 120.300 0.082 0.000 2.207 75 Y HA -0.111 4.415 4.550 -0.040 0.000 0.287 75 Y C 1.743 177.570 175.900 -0.121 0.000 1.156 75 Y CA 1.171 59.240 58.100 -0.051 0.000 1.182 75 Y CB 0.064 38.494 38.460 -0.050 0.000 0.979 75 Y HN 0.391 nan 8.280 nan 0.000 0.521 76 M N -0.958 118.730 119.600 0.147 0.000 2.419 76 M HA 0.314 4.771 4.480 -0.039 0.000 0.252 76 M C 1.172 177.506 176.300 0.056 0.000 1.143 76 M CA 0.546 55.895 55.300 0.082 0.000 0.985 76 M CB -0.633 32.054 32.600 0.144 0.000 1.489 76 M HN 0.354 nan 8.290 nan 0.000 0.484 77 G N 1.782 110.609 108.800 0.045 0.000 2.356 77 G HA2 -0.255 3.682 3.960 -0.039 0.000 0.296 77 G HA3 -0.255 3.682 3.960 -0.039 0.000 0.296 77 G C 0.695 175.633 174.900 0.063 0.000 1.022 77 G CA 0.221 45.345 45.100 0.040 0.000 0.961 77 G HN 0.341 nan 8.290 nan 0.000 0.510 78 M N 0.292 119.925 119.600 0.056 0.000 2.514 78 M HA 0.024 4.481 4.480 -0.039 0.000 0.258 78 M C 2.642 178.948 176.300 0.009 0.000 1.119 78 M CA 1.752 57.074 55.300 0.037 0.000 1.111 78 M CB -1.215 31.401 32.600 0.027 0.000 1.390 78 M HN 0.580 nan 8.290 nan 0.000 0.475 79 T N -2.423 112.130 114.554 -0.003 0.000 3.007 79 T HA -0.055 4.272 4.350 -0.039 0.000 0.270 79 T C 1.116 175.624 174.700 -0.320 0.000 1.107 79 T CA 0.851 62.864 62.100 -0.144 0.000 1.118 79 T CB -0.435 68.328 68.868 -0.175 0.000 0.889 79 T HN 0.245 nan 8.240 nan 0.000 0.506 80 F N 1.354 121.302 119.950 -0.003 0.000 2.698 80 F HA 0.371 4.875 4.527 -0.039 0.000 0.304 80 F C 0.765 176.564 175.800 -0.003 0.000 1.108 80 F CA -1.481 56.517 58.000 -0.003 0.000 1.263 80 F CB 0.291 39.287 39.000 -0.006 0.000 1.013 80 F HN 0.155 nan 8.300 nan 0.000 0.532 81 D N 3.434 123.898 120.400 0.106 0.000 2.458 81 D HA -0.023 4.594 4.640 -0.039 0.000 0.243 81 D C -1.526 174.807 176.300 0.055 0.000 1.146 81 D CA -1.065 52.977 54.000 0.070 0.000 0.877 81 D CB 1.654 42.476 40.800 0.036 0.000 1.176 81 D HN 0.052 nan 8.370 nan 0.000 0.461 82 P HA -0.114 nan 4.420 nan 0.000 0.218 82 P C 0.672 177.988 177.300 0.026 0.000 1.149 82 P CA 0.821 63.949 63.100 0.046 0.000 0.817 82 P CB 0.444 32.169 31.700 0.042 0.000 0.785 83 D N -0.241 120.171 120.400 0.019 0.000 2.149 83 D HA -0.072 4.545 4.640 -0.039 0.000 0.201 83 D C 2.148 178.448 176.300 -0.001 0.000 0.972 83 D CA 0.857 54.863 54.000 0.010 0.000 0.835 83 D CB -0.458 40.347 40.800 0.008 0.000 0.966 83 D HN 0.014 nan 8.370 nan 0.000 0.476 84 V N 1.984 121.893 119.914 -0.008 0.000 2.261 84 V HA -0.222 3.875 4.120 -0.039 0.000 0.246 84 V C 2.535 178.612 176.094 -0.030 0.000 1.047 84 V CA 1.040 63.324 62.300 -0.027 0.000 1.015 84 V CB -0.268 31.532 31.823 -0.038 0.000 0.642 84 V HN 0.151 nan 8.190 nan 0.000 0.446 85 I N 0.690 121.247 120.570 -0.022 0.000 2.163 85 I HA -0.231 3.916 4.170 -0.039 0.000 0.243 85 I C 2.714 178.827 176.117 -0.006 0.000 1.085 85 I CA 2.015 63.301 61.300 -0.023 0.000 1.347 85 I CB -1.724 36.275 38.000 -0.002 0.000 1.044 85 I HN 0.315 nan 8.210 nan 0.000 0.408 86 A N 0.831 123.654 122.820 0.004 0.000 1.902 86 A HA -0.138 4.159 4.320 -0.039 0.000 0.217 86 A C 2.576 180.164 177.584 0.007 0.000 1.181 86 A CA 2.099 54.141 52.037 0.008 0.000 0.623 86 A CB -0.815 18.191 19.000 0.011 0.000 0.818 86 A HN 0.422 nan 8.150 nan 0.000 0.443 87 A N -0.518 122.304 122.820 0.003 0.000 1.902 87 A HA 0.117 4.414 4.320 -0.039 0.000 0.217 87 A C 2.412 180.002 177.584 0.010 0.000 1.181 87 A CA 1.951 53.992 52.037 0.007 0.000 0.623 87 A CB -1.372 17.625 19.000 -0.006 0.000 0.818 87 A HN 0.730 nan 8.150 nan 0.000 0.443 88 G N -0.394 108.405 108.800 -0.003 0.000 2.418 88 G HA2 -0.223 3.713 3.960 -0.039 0.000 0.217 88 G HA3 -0.223 3.713 3.960 -0.039 0.000 0.217 88 G C 1.698 176.607 174.900 0.015 0.000 1.158 88 G CA 1.100 46.200 45.100 0.001 0.000 0.771 88 G HN 0.566 nan 8.290 nan 0.000 0.545 89 K N 0.132 120.537 120.400 0.009 0.000 2.057 89 K HA -0.059 4.238 4.320 -0.039 0.000 0.206 89 K C 2.388 178.996 176.600 0.012 0.000 1.050 89 K CA 1.264 57.558 56.287 0.010 0.000 0.935 89 K CB -0.150 32.354 32.500 0.007 0.000 0.715 89 K HN 0.474 nan 8.250 nan 0.000 0.439 90 E N 0.827 121.036 120.200 0.015 0.000 2.077 90 E HA -0.197 4.130 4.350 -0.039 0.000 0.193 90 E C 1.908 178.525 176.600 0.027 0.000 0.989 90 E CA 1.084 57.490 56.400 0.010 0.000 0.800 90 E CB -0.036 29.674 29.700 0.017 0.000 0.746 90 E HN 0.301 nan 8.360 nan 0.000 0.452 91 A N 1.122 123.989 122.820 0.078 0.000 1.902 91 A HA -0.136 4.161 4.320 -0.039 0.000 0.217 91 A C 2.222 179.889 177.584 0.138 0.000 1.181 91 A CA 1.059 53.202 52.037 0.176 0.000 0.623 91 A CB -0.689 18.398 19.000 0.144 0.000 0.818 91 A HN 0.349 nan 8.150 nan 0.000 0.443 92 L N -0.761 120.507 121.223 0.073 0.000 2.012 92 L HA -0.247 4.070 4.340 -0.039 0.000 0.210 92 L C 2.725 179.603 176.870 0.013 0.000 1.073 92 L CA 1.979 56.850 54.840 0.053 0.000 0.748 92 L CB -0.350 41.730 42.059 0.035 0.000 0.891 92 L HN 0.569 nan 8.230 nan 0.000 0.431 93 E N 0.493 120.682 120.200 -0.018 0.000 2.051 93 E HA -0.230 4.097 4.350 -0.039 0.000 0.192 93 E C 2.084 178.603 176.600 -0.135 0.000 0.991 93 E CA 1.689 58.053 56.400 -0.059 0.000 0.799 93 E CB 0.034 29.700 29.700 -0.057 0.000 0.748 93 E HN 0.262 nan 8.360 nan 0.000 0.449 94 K N -1.521 118.742 120.400 -0.228 0.000 2.137 94 K HA 0.019 4.316 4.320 -0.039 0.000 0.202 94 K C 1.128 177.290 176.600 -0.730 0.000 1.052 94 K CA 0.976 56.941 56.287 -0.537 0.000 0.961 94 K CB 0.091 32.114 32.500 -0.796 0.000 0.741 94 K HN 0.171 nan 8.250 nan 0.000 0.452 95 F N -0.390 119.461 119.950 -0.165 0.000 2.767 95 F HA 0.276 4.780 4.527 -0.038 0.000 0.323 95 F C 0.920 176.642 175.800 -0.131 0.000 1.091 95 F CA 0.140 57.961 58.000 -0.300 0.000 1.192 95 F CB 1.138 39.857 39.000 -0.468 0.000 1.056 95 F HN 0.085 nan 8.300 nan 0.000 0.571 96 G N 0.763 109.616 108.800 0.088 0.000 2.660 96 G HA2 -0.212 3.725 3.960 -0.039 0.000 0.247 96 G HA3 -0.212 3.725 3.960 -0.039 0.000 0.247 96 G C 0.752 175.731 174.900 0.133 0.000 1.328 96 G CA -0.129 45.032 45.100 0.101 0.000 0.884 96 G HN 0.406 nan 8.290 nan 0.000 0.531 97 S N -0.854 114.914 115.700 0.113 0.000 2.501 97 S HA 0.523 4.970 4.470 -0.039 0.000 0.220 97 S C 1.308 175.977 174.600 0.116 0.000 0.997 97 S CA 1.404 59.663 58.200 0.098 0.000 0.919 97 S CB 0.333 63.574 63.200 0.067 0.000 0.778 97 S HN 2.332 nan 8.310 nan 0.000 0.523 98 G N 0.316 109.208 108.800 0.153 0.000 2.947 98 G HA2 0.593 4.530 3.960 -0.039 0.000 0.293 98 G HA3 0.593 4.530 3.960 -0.039 0.000 0.293 98 G C -0.925 174.069 174.900 0.156 0.000 1.243 98 G CA -0.046 45.130 45.100 0.127 0.000 0.802 98 G HN 0.556 nan 8.290 nan 0.000 0.560 99 T N -5.383 109.181 114.554 0.016 0.000 2.864 99 T HA 0.432 4.759 4.350 -0.039 0.000 0.289 99 T C 1.232 175.817 174.700 -0.191 0.000 1.082 99 T CA 0.553 62.539 62.100 -0.191 0.000 1.009 99 T CB 0.825 69.534 68.868 -0.265 0.000 1.234 99 T HN 1.624 nan 8.240 nan 0.000 0.526 100 W N -0.589 120.510 121.300 -0.334 0.000 2.595 100 W HA 0.513 5.150 4.660 -0.039 0.000 0.257 100 W C 1.261 177.688 176.519 -0.153 0.000 1.267 100 W CA 0.494 57.718 57.345 -0.202 0.000 1.300 100 W CB -1.225 28.095 29.460 -0.234 0.000 1.120 100 W HN 1.688 nan 8.180 nan 0.000 0.618 101 G N -1.851 106.839 108.800 -0.183 0.000 2.240 101 G HA2 0.300 4.237 3.960 -0.039 0.000 0.199 101 G HA3 0.300 4.237 3.960 -0.039 0.000 0.199 101 G C 0.063 174.843 174.900 -0.201 0.000 1.342 101 G CA 0.190 45.202 45.100 -0.147 0.000 1.145 101 G HN 1.058 nan 8.290 nan 0.000 0.477 102 S N -0.001 115.584 115.700 -0.192 0.000 2.531 102 S HA 0.319 4.765 4.470 -0.039 0.000 0.279 102 S C 1.685 176.105 174.600 -0.300 0.000 1.305 102 S CA 0.878 58.921 58.200 -0.262 0.000 1.058 102 S CB 1.117 64.173 63.200 -0.240 0.000 0.899 102 S HN 0.901 nan 8.310 nan 0.000 0.493 103 R N 3.933 124.196 120.500 -0.394 0.000 2.096 103 R HA -0.111 4.205 4.340 -0.039 0.000 0.240 103 R C 2.021 178.172 176.300 -0.248 0.000 1.139 103 R CA 2.239 58.120 56.100 -0.365 0.000 0.952 103 R CB -0.246 29.787 30.300 -0.445 0.000 0.854 103 R HN 0.790 nan 8.270 nan 0.000 0.436 104 M N 0.077 119.526 119.600 -0.251 0.000 2.200 104 M HA -0.096 4.361 4.480 -0.039 0.000 0.265 104 M C 2.186 178.400 176.300 -0.143 0.000 1.066 104 M CA 1.327 56.532 55.300 -0.158 0.000 1.127 104 M CB -0.118 32.396 32.600 -0.143 0.000 1.379 104 M HN 0.254 nan 8.290 nan 0.000 0.420 105 L N -0.671 120.451 121.223 -0.168 0.000 2.202 105 L HA -0.071 4.246 4.340 -0.039 0.000 0.205 105 L C 0.960 177.770 176.870 -0.100 0.000 1.083 105 L CA 1.082 55.850 54.840 -0.121 0.000 0.790 105 L CB -0.454 41.535 42.059 -0.117 0.000 0.942 105 L HN 0.362 nan 8.230 nan 0.000 0.452 106 N N -0.785 117.840 118.700 -0.126 0.000 2.171 106 N HA 0.291 5.008 4.740 -0.039 0.000 0.212 106 N C 0.352 175.787 175.510 -0.123 0.000 1.184 106 N CA 0.445 53.428 53.050 -0.111 0.000 0.888 106 N CB 1.307 39.722 38.487 -0.120 0.000 1.038 106 N HN 0.279 nan 8.380 nan 0.000 0.517 107 G N -0.149 108.567 108.800 -0.139 0.000 2.756 107 G HA2 -0.103 3.834 3.960 -0.039 0.000 0.678 107 G HA3 -0.103 3.834 3.960 -0.039 0.000 0.678 107 G C -0.649 174.115 174.900 -0.225 0.000 1.349 107 G CA -0.290 44.729 45.100 -0.134 0.000 0.847 107 G HN 0.148 nan 8.290 nan 0.000 0.548 108 T N -0.809 113.624 114.554 -0.202 0.000 2.843 108 T HA 0.674 5.001 4.350 -0.039 0.000 0.302 108 T C -0.487 174.124 174.700 -0.149 0.000 1.232 108 T CA -0.506 61.404 62.100 -0.316 0.000 1.009 108 T CB 0.752 69.435 68.868 -0.309 0.000 1.254 108 T HN 0.871 nan 8.240 nan 0.000 0.504 109 F N 2.125 122.021 119.950 -0.090 0.000 2.406 109 F HA 0.296 4.800 4.527 -0.039 0.000 0.327 109 F C 1.924 177.639 175.800 -0.142 0.000 1.153 109 F CA -0.563 57.329 58.000 -0.180 0.000 1.218 109 F CB 0.206 38.948 39.000 -0.429 0.000 1.215 109 F HN 0.827 nan 8.300 nan 0.000 0.570 110 H N -1.004 118.125 119.070 0.099 0.000 2.521 110 H HA -0.090 4.443 4.556 -0.038 0.000 0.286 110 H C 1.339 176.683 175.328 0.027 0.000 1.034 110 H CA 1.161 57.240 56.048 0.052 0.000 1.278 110 H CB -0.606 29.179 29.762 0.038 0.000 1.386 110 H HN 0.537 nan 8.280 nan 0.000 0.567 111 D N 0.751 120.974 120.400 -0.295 0.000 2.158 111 D HA -0.272 4.345 4.640 -0.039 0.000 0.197 111 D C 1.475 177.730 176.300 -0.074 0.000 0.995 111 D CA 1.743 55.629 54.000 -0.191 0.000 0.846 111 D CB -0.801 39.818 40.800 -0.301 0.000 0.941 111 D HN 0.583 nan 8.370 nan 0.000 0.456 112 H N -0.819 118.231 119.070 -0.034 0.000 2.389 112 H HA 0.071 4.603 4.556 -0.039 0.000 0.299 112 H C 2.071 177.427 175.328 0.046 0.000 1.081 112 H CA 1.591 57.648 56.048 0.015 0.000 1.345 112 H CB 0.002 29.760 29.762 -0.007 0.000 1.393 112 H HN 0.046 nan 8.280 nan 0.000 0.520 113 M N 0.187 119.885 119.600 0.163 0.000 2.159 113 M HA -0.116 4.341 4.480 -0.039 0.000 0.263 113 M C 1.800 178.158 176.300 0.096 0.000 1.063 113 M CA 1.447 56.822 55.300 0.125 0.000 1.110 113 M CB -0.726 31.947 32.600 0.121 0.000 1.374 113 M HN 0.379 nan 8.290 nan 0.000 0.411 114 E N -0.294 119.953 120.200 0.078 0.000 2.107 114 E HA -0.111 4.216 4.350 -0.039 0.000 0.191 114 E C 2.154 178.770 176.600 0.026 0.000 0.982 114 E CA 0.874 57.306 56.400 0.055 0.000 0.809 114 E CB -0.094 29.639 29.700 0.055 0.000 0.756 114 E HN 0.240 nan 8.360 nan 0.000 0.459 115 V N 1.220 121.134 119.914 0.001 0.000 2.453 115 V HA -0.234 3.863 4.120 -0.039 0.000 0.247 115 V C 1.733 177.862 176.094 0.058 0.000 1.048 115 V CA 1.820 64.115 62.300 -0.009 0.000 1.049 115 V CB -0.102 31.698 31.823 -0.039 0.000 0.672 115 V HN 0.216 nan 8.190 nan 0.000 0.457 116 E N -0.613 119.645 120.200 0.097 0.000 2.077 116 E HA -0.293 4.034 4.350 -0.039 0.000 0.193 116 E C 2.186 178.849 176.600 0.104 0.000 0.989 116 E CA 1.454 57.928 56.400 0.123 0.000 0.800 116 E CB -0.124 29.660 29.700 0.139 0.000 0.746 116 E HN 0.572 nan 8.360 nan 0.000 0.452 117 Q N 0.917 120.769 119.800 0.086 0.000 2.084 117 Q HA -0.144 4.173 4.340 -0.039 0.000 0.202 117 Q C 1.939 177.983 176.000 0.074 0.000 0.978 117 Q CA 1.890 57.740 55.803 0.079 0.000 0.844 117 Q CB -0.381 28.397 28.738 0.067 0.000 0.898 117 Q HN 0.249 nan 8.270 nan 0.000 0.426 118 A N 0.044 122.895 122.820 0.052 0.000 1.908 118 A HA -0.157 4.140 4.320 -0.039 0.000 0.218 118 A C 2.131 179.760 177.584 0.075 0.000 1.181 118 A CA 1.553 53.615 52.037 0.042 0.000 0.627 118 A CB -0.795 18.197 19.000 -0.012 0.000 0.818 118 A HN 0.457 nan 8.150 nan 0.000 0.445 119 L N -1.199 120.062 121.223 0.063 0.000 2.056 119 L HA -0.169 4.148 4.340 -0.039 0.000 0.207 119 L C 2.857 179.877 176.870 0.250 0.000 1.078 119 L CA 1.323 56.231 54.840 0.113 0.000 0.749 119 L CB -0.454 41.603 42.059 -0.002 0.000 0.901 119 L HN 0.343 nan 8.230 nan 0.000 0.433 120 R N -0.032 120.575 120.500 0.179 0.000 2.091 120 R HA -0.167 4.150 4.340 -0.039 0.000 0.238 120 R C 1.854 178.247 176.300 0.156 0.000 1.136 120 R CA 1.595 57.798 56.100 0.172 0.000 0.959 120 R CB -0.424 29.951 30.300 0.125 0.000 0.856 120 R HN 0.398 nan 8.270 nan 0.000 0.437 121 D N 0.021 120.496 120.400 0.125 0.000 2.144 121 D HA -0.150 4.467 4.640 -0.039 0.000 0.200 121 D C 1.574 177.914 176.300 0.066 0.000 0.978 121 D CA 0.921 54.970 54.000 0.082 0.000 0.833 121 D CB -0.263 40.575 40.800 0.063 0.000 0.961 121 D HN 0.106 nan 8.370 nan 0.000 0.470 122 F N 0.068 119.982 119.950 -0.060 0.000 2.146 122 F HA -0.217 4.287 4.527 -0.039 0.000 0.298 122 F C 1.677 177.313 175.800 -0.274 0.000 1.096 122 F CA 1.334 59.211 58.000 -0.206 0.000 1.275 122 F CB -0.052 38.751 39.000 -0.328 0.000 1.008 122 F HN -0.077 nan 8.300 nan 0.000 0.480 123 Y N 0.016 120.467 120.300 0.252 0.000 2.462 123 Y HA 0.294 4.821 4.550 -0.039 0.000 0.261 123 Y C 1.688 177.651 175.900 0.105 0.000 1.146 123 Y CA 0.262 58.489 58.100 0.211 0.000 1.283 123 Y CB -0.116 38.505 38.460 0.269 0.000 1.090 123 Y HN 0.119 nan 8.280 nan 0.000 0.526 124 G N 1.729 110.626 108.800 0.162 0.000 2.273 124 G HA2 -0.283 3.654 3.960 -0.039 0.000 0.280 124 G HA3 -0.283 3.654 3.960 -0.039 0.000 0.280 124 G C 0.161 175.125 174.900 0.106 0.000 1.047 124 G CA 0.569 45.728 45.100 0.099 0.000 0.869 124 G HN 0.433 nan 8.290 nan 0.000 0.502 125 T N -3.935 110.697 114.554 0.129 0.000 2.950 125 T HA 0.696 5.023 4.350 -0.039 0.000 0.288 125 T C 1.478 176.217 174.700 0.064 0.000 1.035 125 T CA 0.549 62.694 62.100 0.074 0.000 1.028 125 T CB 1.751 70.651 68.868 0.054 0.000 1.109 125 T HN 0.836 nan 8.240 nan 0.000 0.514 126 T N -2.113 112.462 114.554 0.035 0.000 3.088 126 T HA 0.338 4.665 4.350 -0.039 0.000 0.259 126 T C 0.943 175.703 174.700 0.099 0.000 1.122 126 T CA 0.184 62.318 62.100 0.056 0.000 1.095 126 T CB -0.351 68.542 68.868 0.040 0.000 0.930 126 T HN 1.036 nan 8.240 nan 0.000 0.508 127 G N -0.047 108.809 108.800 0.093 0.000 2.542 127 G HA2 0.699 4.635 3.960 -0.039 0.000 0.311 127 G HA3 0.699 4.635 3.960 -0.039 0.000 0.311 127 G C -1.409 173.647 174.900 0.260 0.000 1.298 127 G CA -0.678 44.568 45.100 0.244 0.000 0.973 127 G HN 0.625 nan 8.290 nan 0.000 0.487 128 A N 1.633 124.693 122.820 0.401 0.000 2.491 128 A HA 0.718 5.015 4.320 -0.039 0.000 0.293 128 A C -1.149 176.629 177.584 0.323 0.000 1.047 128 A CA -0.451 51.811 52.037 0.375 0.000 0.735 128 A CB 0.976 20.113 19.000 0.228 0.000 1.281 128 A HN 0.687 nan 8.150 nan 0.000 0.398 129 I N 2.756 123.530 120.570 0.340 0.000 2.447 129 I HA 0.393 4.539 4.170 -0.039 0.000 0.287 129 I C -0.524 175.718 176.117 0.209 0.000 1.023 129 I CA -0.981 60.365 61.300 0.078 0.000 1.083 129 I CB 2.001 39.852 38.000 -0.249 0.000 1.245 129 I HN 0.358 nan 8.210 nan 0.000 0.434 130 V N 6.599 126.615 119.914 0.170 0.000 2.567 130 V HA 0.433 4.530 4.120 -0.039 0.000 0.289 130 V C -0.297 175.855 176.094 0.096 0.000 1.049 130 V CA -0.159 62.284 62.300 0.239 0.000 0.969 130 V CB 1.444 33.431 31.823 0.272 0.000 0.995 130 V HN 0.400 nan 8.190 nan 0.000 0.471 131 F N 1.069 121.082 119.950 0.106 0.000 2.618 131 F HA 0.351 4.856 4.527 -0.037 0.000 0.332 131 F C 1.535 177.346 175.800 0.019 0.000 1.061 131 F CA -0.428 57.622 58.000 0.084 0.000 0.974 131 F CB 2.005 41.027 39.000 0.037 0.000 1.310 131 F HN 0.383 nan 8.300 nan 0.000 0.491 132 S N -0.642 115.196 115.700 0.229 0.000 2.423 132 S HA -0.039 4.408 4.470 -0.039 0.000 0.231 132 S C 0.421 175.087 174.600 0.111 0.000 1.014 132 S CA 1.421 59.705 58.200 0.140 0.000 0.965 132 S CB -0.335 62.929 63.200 0.106 0.000 0.785 132 S HN 0.762 nan 8.310 nan 0.000 0.495 133 T N -3.776 110.845 114.554 0.111 0.000 2.843 133 T HA 0.589 4.916 4.350 -0.039 0.000 0.302 133 T C 1.044 175.733 174.700 -0.019 0.000 1.232 133 T CA -0.246 61.888 62.100 0.055 0.000 1.009 133 T CB 1.305 70.232 68.868 0.098 0.000 1.254 133 T HN -0.059 nan 8.240 nan 0.000 0.504 134 G N -0.256 108.500 108.800 -0.075 0.000 2.422 134 G HA2 -0.179 3.758 3.960 -0.039 0.000 0.218 134 G HA3 -0.179 3.758 3.960 -0.039 0.000 0.218 134 G C 1.065 175.885 174.900 -0.133 0.000 1.146 134 G CA 1.060 46.054 45.100 -0.177 0.000 0.769 134 G HN 0.830 nan 8.290 nan 0.000 0.547 135 Y N 0.912 121.147 120.300 -0.108 0.000 2.128 135 Y HA -0.155 4.370 4.550 -0.042 0.000 0.284 135 Y C 2.875 178.711 175.900 -0.107 0.000 1.154 135 Y CA 2.169 60.235 58.100 -0.057 0.000 1.149 135 Y CB -0.119 38.348 38.460 0.012 0.000 0.976 135 Y HN 0.173 nan 8.280 nan 0.000 0.505 136 M N -0.419 119.235 119.600 0.090 0.000 2.229 136 M HA -0.160 4.297 4.480 -0.039 0.000 0.264 136 M C 2.453 178.514 176.300 -0.399 0.000 1.063 136 M CA 1.386 56.676 55.300 -0.016 0.000 1.114 136 M CB -0.373 32.327 32.600 0.168 0.000 1.387 136 M HN 0.454 nan 8.290 nan 0.000 0.420 137 A N 0.786 123.228 122.820 -0.630 0.000 1.877 137 A HA -0.182 4.115 4.320 -0.039 0.000 0.216 137 A C 1.950 179.051 177.584 -0.806 0.000 1.186 137 A CA 1.850 53.126 52.037 -1.268 0.000 0.620 137 A CB -0.764 17.738 19.000 -0.830 0.000 0.822 137 A HN 0.454 nan 8.150 nan 0.000 0.443 138 N N -0.343 118.043 118.700 -0.524 0.000 2.106 138 N HA -0.126 4.591 4.740 -0.039 0.000 0.188 138 N C 1.716 176.998 175.510 -0.380 0.000 1.029 138 N CA 1.516 54.324 53.050 -0.405 0.000 0.848 138 N CB -0.538 37.751 38.487 -0.331 0.000 1.007 138 N HN 0.415 nan 8.380 nan 0.000 0.423 139 L N 0.990 121.957 121.223 -0.427 0.000 1.990 139 L HA -0.096 4.221 4.340 -0.039 0.000 0.213 139 L C 2.117 178.860 176.870 -0.212 0.000 1.072 139 L CA 2.153 56.798 54.840 -0.324 0.000 0.755 139 L CB -1.052 40.826 42.059 -0.301 0.000 0.889 139 L HN 0.162 nan 8.230 nan 0.000 0.432 140 G N -0.835 107.830 108.800 -0.227 0.000 2.404 140 G HA2 -0.272 3.665 3.960 -0.039 0.000 0.215 140 G HA3 -0.272 3.665 3.960 -0.039 0.000 0.215 140 G C 1.571 176.391 174.900 -0.133 0.000 1.174 140 G CA 0.896 45.937 45.100 -0.099 0.000 0.780 140 G HN 0.408 nan 8.290 nan 0.000 0.537 141 I N 0.808 121.220 120.570 -0.262 0.000 2.252 141 I HA 0.003 4.150 4.170 -0.039 0.000 0.245 141 I C 2.565 178.546 176.117 -0.227 0.000 1.102 141 I CA 0.757 61.920 61.300 -0.228 0.000 1.385 141 I CB -0.103 37.735 38.000 -0.271 0.000 1.064 141 I HN 0.182 nan 8.210 nan 0.000 0.414 142 I N -0.114 120.326 120.570 -0.216 0.000 2.202 142 I HA -0.265 3.881 4.170 -0.039 0.000 0.242 142 I C 2.504 178.540 176.117 -0.136 0.000 1.091 142 I CA 1.557 62.751 61.300 -0.177 0.000 1.368 142 I CB -0.487 37.413 38.000 -0.167 0.000 1.058 142 I HN 0.323 nan 8.210 nan 0.000 0.410 143 S N -0.843 114.787 115.700 -0.117 0.000 2.453 143 S HA -0.085 4.361 4.470 -0.039 0.000 0.231 143 S C 1.801 176.359 174.600 -0.069 0.000 1.005 143 S CA 1.324 59.476 58.200 -0.080 0.000 0.949 143 S CB -0.508 62.657 63.200 -0.058 0.000 0.774 143 S HN 0.350 nan 8.310 nan 0.000 0.510 144 T N 2.193 116.698 114.554 -0.082 0.000 3.010 144 T HA 0.327 4.654 4.350 -0.039 0.000 0.252 144 T C 1.650 176.291 174.700 -0.099 0.000 1.047 144 T CA 0.510 62.566 62.100 -0.073 0.000 1.140 144 T CB -0.264 68.567 68.868 -0.062 0.000 0.885 144 T HN 0.249 nan 8.240 nan 0.000 0.464 145 L N 0.678 121.815 121.223 -0.144 0.000 2.109 145 L HA 0.184 4.501 4.340 -0.039 0.000 0.207 145 L C 1.263 178.074 176.870 -0.098 0.000 1.086 145 L CA 0.344 55.089 54.840 -0.159 0.000 0.760 145 L CB -0.272 41.622 42.059 -0.275 0.000 0.910 145 L HN 0.150 nan 8.230 nan 0.000 0.437 146 A N -0.190 122.577 122.820 -0.088 0.000 2.258 146 A HA 0.609 4.905 4.320 -0.039 0.000 0.316 146 A C 0.141 177.686 177.584 -0.066 0.000 1.279 146 A CA -0.136 51.863 52.037 -0.062 0.000 0.876 146 A CB 0.663 19.630 19.000 -0.056 0.000 1.170 146 A HN 0.203 nan 8.150 nan 0.000 0.520 147 G N 1.080 109.844 108.800 -0.060 0.000 2.753 147 G HA2 0.479 4.416 3.960 -0.039 0.000 0.285 147 G HA3 0.479 4.416 3.960 -0.039 0.000 0.285 147 G C -0.425 174.426 174.900 -0.081 0.000 1.344 147 G CA -0.913 44.151 45.100 -0.060 0.000 1.050 147 G HN 0.657 nan 8.290 nan 0.000 0.532 148 K N 0.085 120.443 120.400 -0.070 0.000 2.491 148 K HA 0.202 4.499 4.320 -0.039 0.000 0.279 148 K C 1.182 177.721 176.600 -0.101 0.000 1.026 148 K CA 1.253 57.490 56.287 -0.083 0.000 1.070 148 K CB 0.586 33.053 32.500 -0.055 0.000 0.887 148 K HN 1.207 nan 8.250 nan 0.000 0.481 149 G N 2.608 111.312 108.800 -0.159 0.000 2.199 149 G HA2 -0.277 3.659 3.960 -0.039 0.000 0.254 149 G HA3 -0.277 3.659 3.960 -0.039 0.000 0.254 149 G C 0.108 174.849 174.900 -0.265 0.000 0.982 149 G CA 0.283 45.277 45.100 -0.177 0.000 0.632 149 G HN 0.627 nan 8.290 nan 0.000 0.529 150 E N -1.204 118.835 120.200 -0.267 0.000 2.284 150 E HA 0.702 5.028 4.350 -0.039 0.000 0.255 150 E C -0.936 175.396 176.600 -0.446 0.000 1.052 150 E CA -0.875 55.405 56.400 -0.199 0.000 0.904 150 E CB 0.935 30.606 29.700 -0.047 0.000 1.217 150 E HN 0.267 nan 8.360 nan 0.000 0.438 151 Y N -0.475 119.824 120.300 -0.002 0.000 2.406 151 Y HA 0.358 4.884 4.550 -0.040 0.000 0.340 151 Y C -0.686 175.211 175.900 -0.005 0.000 0.975 151 Y CA -0.943 57.155 58.100 -0.003 0.000 1.056 151 Y CB 1.777 40.237 38.460 0.001 0.000 1.210 151 Y HN 0.125 nan 8.280 nan 0.000 0.448 152 V N 5.386 125.366 119.914 0.109 0.000 2.384 152 V HA 0.444 4.541 4.120 -0.039 0.000 0.287 152 V C -0.544 175.601 176.094 0.084 0.000 1.020 152 V CA -0.677 61.660 62.300 0.061 0.000 0.850 152 V CB 1.140 32.955 31.823 -0.013 0.000 0.987 152 V HN 0.507 nan 8.190 nan 0.000 0.436 153 I N 6.825 127.453 120.570 0.096 0.000 2.362 153 I HA 0.665 4.811 4.170 -0.039 0.000 0.289 153 I C -0.339 175.882 176.117 0.172 0.000 0.994 153 I CA -0.155 61.231 61.300 0.143 0.000 1.158 153 I CB 1.548 39.629 38.000 0.137 0.000 1.315 153 I HN 0.605 nan 8.210 nan 0.000 0.451 154 L N 2.138 123.441 121.223 0.132 0.000 2.465 154 L HA 0.686 5.003 4.340 -0.039 0.000 0.257 154 L C -0.888 175.688 176.870 -0.490 0.000 0.988 154 L CA -0.922 53.888 54.840 -0.049 0.000 0.827 154 L CB 2.048 43.969 42.059 -0.230 0.000 1.397 154 L HN 0.392 nan 8.230 nan 0.000 0.410 155 D N 1.270 121.235 120.400 -0.724 0.000 2.455 155 D HA 0.120 4.736 4.640 -0.039 0.000 0.241 155 D C 1.128 177.143 176.300 -0.475 0.000 1.138 155 D CA 0.876 54.255 54.000 -1.036 0.000 0.877 155 D CB 2.161 42.704 40.800 -0.429 0.000 1.187 155 D HN 0.813 nan 8.370 nan 0.000 0.451 156 A N 4.122 126.724 122.820 -0.364 0.000 1.986 156 A HA -0.198 4.098 4.320 -0.039 0.000 0.220 156 A C 1.203 178.817 177.584 0.049 0.000 1.171 156 A CA 1.361 53.357 52.037 -0.068 0.000 0.640 156 A CB 0.038 19.007 19.000 -0.053 0.000 0.811 156 A HN 0.586 nan 8.150 nan 0.000 0.451 157 D N 0.056 120.430 120.400 -0.043 0.000 2.491 157 D HA 0.211 4.827 4.640 -0.039 0.000 0.228 157 D C -0.069 176.250 176.300 0.032 0.000 1.183 157 D CA 0.000 53.962 54.000 -0.064 0.000 0.827 157 D CB 0.103 40.685 40.800 -0.362 0.000 0.989 157 D HN 0.185 nan 8.370 nan 0.000 0.494 158 S N 0.466 116.213 115.700 0.078 0.000 2.566 158 S HA -0.085 4.362 4.470 -0.039 0.000 0.280 158 S C 0.501 175.215 174.600 0.190 0.000 1.343 158 S CA -0.174 58.062 58.200 0.060 0.000 1.036 158 S CB 0.678 63.756 63.200 -0.203 0.000 0.866 158 S HN 0.385 nan 8.310 nan 0.000 0.526 159 H N 1.290 120.407 119.070 0.079 0.000 3.016 159 H HA 0.000 4.536 4.556 -0.033 0.000 0.345 159 H C 1.407 176.819 175.328 0.141 0.000 1.066 159 H CA 0.491 56.598 56.048 0.098 0.000 1.390 159 H CB 0.460 30.259 29.762 0.062 0.000 1.344 159 H HN 0.740 nan 8.280 nan 0.000 0.605 160 A N 3.571 126.189 122.820 -0.336 0.000 1.948 160 A HA -0.246 4.051 4.320 -0.039 0.000 0.220 160 A C 2.548 180.164 177.584 0.054 0.000 1.177 160 A CA 2.150 54.133 52.037 -0.090 0.000 0.636 160 A CB -0.858 18.043 19.000 -0.166 0.000 0.815 160 A HN 0.824 nan 8.150 nan 0.000 0.449 161 S N -0.208 115.574 115.700 0.136 0.000 2.402 161 S HA -0.086 4.361 4.470 -0.039 0.000 0.229 161 S C 1.826 176.341 174.600 -0.142 0.000 1.021 161 S CA 1.314 59.455 58.200 -0.098 0.000 0.974 161 S CB -0.684 62.483 63.200 -0.055 0.000 0.800 161 S HN 0.505 nan 8.310 nan 0.000 0.484 162 I N -0.062 120.502 120.570 -0.010 0.000 2.233 162 I HA -0.104 4.043 4.170 -0.039 0.000 0.243 162 I C 2.404 178.449 176.117 -0.120 0.000 1.093 162 I CA 1.435 62.672 61.300 -0.105 0.000 1.380 162 I CB -0.497 37.435 38.000 -0.114 0.000 1.067 162 I HN 0.211 nan 8.210 nan 0.000 0.413 163 Y N 1.229 121.494 120.300 -0.058 0.000 2.165 163 Y HA -0.311 4.224 4.550 -0.024 0.000 0.286 163 Y C 2.344 178.205 175.900 -0.064 0.000 1.155 163 Y CA 1.507 59.574 58.100 -0.056 0.000 1.164 163 Y CB -0.276 38.154 38.460 -0.051 0.000 0.978 163 Y HN 0.211 nan 8.280 nan 0.000 0.513 164 D N -1.000 119.445 120.400 0.075 0.000 2.144 164 D HA -0.119 4.497 4.640 -0.039 0.000 0.200 164 D C 2.334 178.598 176.300 -0.059 0.000 0.978 164 D CA 1.295 55.301 54.000 0.011 0.000 0.833 164 D CB -0.765 40.037 40.800 0.004 0.000 0.961 164 D HN 0.410 nan 8.370 nan 0.000 0.470 165 G N 0.104 108.827 108.800 -0.129 0.000 2.418 165 G HA2 -0.267 3.670 3.960 -0.039 0.000 0.217 165 G HA3 -0.267 3.670 3.960 -0.039 0.000 0.217 165 G C 1.893 176.743 174.900 -0.083 0.000 1.158 165 G CA 0.926 45.945 45.100 -0.135 0.000 0.771 165 G HN 0.318 nan 8.290 nan 0.000 0.545 166 C N -0.093 119.168 119.300 -0.064 0.000 2.413 166 C HA -0.053 4.384 4.460 -0.039 0.000 0.276 166 C C 2.810 177.793 174.990 -0.012 0.000 1.248 166 C CA 1.249 60.243 59.018 -0.040 0.000 1.742 166 C CB -0.664 27.060 27.740 -0.027 0.000 2.017 166 C HN 0.583 nan 8.230 nan 0.000 0.481 167 Q N 0.932 120.740 119.800 0.013 0.000 2.119 167 Q HA -0.200 4.117 4.340 -0.039 0.000 0.201 167 Q C 2.073 178.073 176.000 -0.000 0.000 0.972 167 Q CA 1.898 57.711 55.803 0.017 0.000 0.847 167 Q CB -0.475 28.283 28.738 0.034 0.000 0.903 167 Q HN 0.663 nan 8.270 nan 0.000 0.433 168 Q N -0.392 119.403 119.800 -0.010 0.000 2.167 168 Q HA 0.096 4.413 4.340 -0.039 0.000 0.202 168 Q C 0.553 176.541 176.000 -0.020 0.000 0.970 168 Q CA 1.241 57.038 55.803 -0.011 0.000 0.855 168 Q CB -0.569 28.159 28.738 -0.016 0.000 0.911 168 Q HN 0.399 nan 8.270 nan 0.000 0.438 169 G N -0.691 108.090 108.800 -0.032 0.000 2.543 169 G HA2 0.224 4.161 3.960 -0.039 0.000 0.290 169 G HA3 0.224 4.161 3.960 -0.039 0.000 0.290 169 G C -0.314 174.563 174.900 -0.039 0.000 1.310 169 G CA -0.439 44.637 45.100 -0.039 0.000 1.025 169 G HN 0.417 nan 8.290 nan 0.000 0.502 170 N N -0.599 118.072 118.700 -0.048 0.000 2.235 170 N HA 0.407 5.124 4.740 -0.039 0.000 0.231 170 N C 0.499 175.962 175.510 -0.079 0.000 1.177 170 N CA -0.288 52.730 53.050 -0.053 0.000 0.874 170 N CB 1.232 39.692 38.487 -0.046 0.000 1.097 170 N HN 0.597 nan 8.380 nan 0.000 0.518 171 A N 0.499 123.265 122.820 -0.091 0.000 2.259 171 A HA 0.310 4.607 4.320 -0.039 0.000 0.278 171 A C 0.314 177.808 177.584 -0.151 0.000 1.107 171 A CA -0.247 51.706 52.037 -0.140 0.000 0.828 171 A CB 0.478 19.406 19.000 -0.121 0.000 1.111 171 A HN 0.061 nan 8.150 nan 0.000 0.498 172 E N 0.231 120.275 120.200 -0.260 0.000 2.331 172 E HA 0.352 4.679 4.350 -0.039 0.000 0.272 172 E C -0.579 175.994 176.600 -0.045 0.000 1.036 172 E CA -0.199 56.087 56.400 -0.190 0.000 0.864 172 E CB 0.899 30.365 29.700 -0.390 0.000 1.035 172 E HN 0.349 nan 8.360 nan 0.000 0.408 173 I N 1.829 122.415 120.570 0.026 0.000 2.441 173 I HA 0.269 4.416 4.170 -0.039 0.000 0.295 173 I C -0.060 176.118 176.117 0.102 0.000 0.994 173 I CA -1.061 60.272 61.300 0.056 0.000 1.144 173 I CB 1.433 39.458 38.000 0.042 0.000 1.314 173 I HN 0.091 nan 8.210 nan 0.000 0.445 174 V N 6.569 126.547 119.914 0.107 0.000 2.385 174 V HA 0.384 4.481 4.120 -0.039 0.000 0.277 174 V C 0.228 176.386 176.094 0.108 0.000 1.012 174 V CA -0.829 61.543 62.300 0.119 0.000 0.832 174 V CB 1.027 32.933 31.823 0.138 0.000 1.028 174 V HN 0.644 nan 8.190 nan 0.000 0.436 175 R N 3.775 124.323 120.500 0.080 0.000 2.490 175 R HA 0.612 4.929 4.340 -0.039 0.000 0.280 175 R C -0.479 175.882 176.300 0.102 0.000 1.077 175 R CA -0.097 56.021 56.100 0.030 0.000 1.065 175 R CB 0.847 31.171 30.300 0.041 0.000 1.003 175 R HN 0.679 nan 8.270 nan 0.000 0.470 176 F N -1.121 118.843 119.950 0.024 0.000 2.579 176 F HA 0.522 5.030 4.527 -0.032 0.000 0.324 176 F C 0.082 175.902 175.800 0.033 0.000 1.058 176 F CA -1.779 56.232 58.000 0.018 0.000 0.944 176 F CB 0.891 39.893 39.000 0.003 0.000 1.245 176 F HN 0.275 nan 8.300 nan 0.000 0.477 177 R N 1.540 122.176 120.500 0.227 0.000 2.585 177 R HA -0.000 4.317 4.340 -0.039 0.000 0.275 177 R C -0.356 176.009 176.300 0.108 0.000 1.018 177 R CA -0.182 55.992 56.100 0.123 0.000 1.072 177 R CB -0.036 30.340 30.300 0.127 0.000 0.953 177 R HN 0.930 nan 8.270 nan 0.000 0.419 178 H N 4.178 123.204 119.070 -0.073 0.000 3.167 178 H HA -0.128 4.409 4.556 -0.031 0.000 0.306 178 H C 0.324 175.640 175.328 -0.020 0.000 0.965 178 H CA 1.770 57.734 56.048 -0.140 0.000 1.408 178 H CB 0.249 29.901 29.762 -0.183 0.000 1.406 178 H HN 0.821 nan 8.280 nan 0.000 0.576 179 N N 2.013 120.378 118.700 -0.559 0.000 2.714 179 N HA -0.247 4.470 4.740 -0.039 0.000 0.250 179 N C -1.157 174.363 175.510 0.017 0.000 1.117 179 N CA 1.166 54.042 53.050 -0.289 0.000 0.719 179 N CB -1.150 37.015 38.487 -0.536 0.000 1.081 179 N HN 0.470 nan 8.380 nan 0.000 0.557 180 S N -0.613 115.182 115.700 0.159 0.000 2.474 180 S HA 0.462 4.909 4.470 -0.039 0.000 0.320 180 S C 1.390 176.015 174.600 0.043 0.000 1.067 180 S CA -0.423 57.847 58.200 0.116 0.000 1.127 180 S CB 0.797 64.079 63.200 0.136 0.000 0.971 180 S HN 0.137 nan 8.310 nan 0.000 0.472 181 V N 5.005 124.916 119.914 -0.005 0.000 2.332 181 V HA -0.153 3.944 4.120 -0.039 0.000 0.248 181 V C 2.538 178.582 176.094 -0.084 0.000 1.055 181 V CA 2.328 64.585 62.300 -0.072 0.000 1.038 181 V CB -0.704 31.099 31.823 -0.032 0.000 0.651 181 V HN 0.937 nan 8.190 nan 0.000 0.450 182 E N 0.225 120.406 120.200 -0.032 0.000 2.058 182 E HA -0.322 4.005 4.350 -0.039 0.000 0.194 182 E C 1.935 178.515 176.600 -0.032 0.000 0.997 182 E CA 1.908 58.295 56.400 -0.022 0.000 0.801 182 E CB -0.180 29.521 29.700 0.002 0.000 0.746 182 E HN 0.649 nan 8.360 nan 0.000 0.450 183 D N -0.326 120.067 120.400 -0.011 0.000 2.149 183 D HA -0.142 4.475 4.640 -0.039 0.000 0.201 183 D C 2.012 178.267 176.300 -0.076 0.000 0.972 183 D CA 0.593 54.602 54.000 0.015 0.000 0.835 183 D CB -0.089 40.782 40.800 0.117 0.000 0.966 183 D HN 0.217 nan 8.370 nan 0.000 0.476 184 L N 0.658 121.698 121.223 -0.305 0.000 2.013 184 L HA -0.166 4.151 4.340 -0.039 0.000 0.212 184 L C 1.752 178.447 176.870 -0.292 0.000 1.073 184 L CA 2.014 56.490 54.840 -0.606 0.000 0.753 184 L CB -0.915 40.541 42.059 -1.005 0.000 0.890 184 L HN -0.002 nan 8.230 nan 0.000 0.432 185 D N -0.712 119.584 120.400 -0.172 0.000 2.097 185 D HA -0.193 4.424 4.640 -0.039 0.000 0.195 185 D C 2.023 178.266 176.300 -0.096 0.000 0.989 185 D CA 1.186 55.158 54.000 -0.047 0.000 0.827 185 D CB 0.070 40.880 40.800 0.016 0.000 0.966 185 D HN 0.212 nan 8.370 nan 0.000 0.456 186 K N 0.429 120.783 120.400 -0.076 0.000 2.026 186 K HA -0.070 4.227 4.320 -0.039 0.000 0.208 186 K C 2.257 178.788 176.600 -0.115 0.000 1.048 186 K CA 0.753 56.999 56.287 -0.069 0.000 0.929 186 K CB -0.294 32.188 32.500 -0.030 0.000 0.713 186 K HN 0.198 nan 8.250 nan 0.000 0.439 187 R N 0.765 121.200 120.500 -0.109 0.000 2.075 187 R HA 0.017 4.334 4.340 -0.039 0.000 0.232 187 R C 2.563 178.748 176.300 -0.193 0.000 1.126 187 R CA 0.736 56.778 56.100 -0.097 0.000 0.963 187 R CB -0.773 29.520 30.300 -0.011 0.000 0.858 187 R HN 0.209 nan 8.270 nan 0.000 0.435 188 L N -0.223 120.822 121.223 -0.296 0.000 2.017 188 L HA -0.112 4.205 4.340 -0.039 0.000 0.208 188 L C 2.510 179.009 176.870 -0.617 0.000 1.073 188 L CA 1.595 56.164 54.840 -0.453 0.000 0.745 188 L CB -0.909 40.812 42.059 -0.564 0.000 0.894 188 L HN 0.318 nan 8.230 nan 0.000 0.432 189 G N -0.551 107.795 108.800 -0.757 0.000 2.462 189 G HA2 -0.238 3.699 3.960 -0.039 0.000 0.220 189 G HA3 -0.238 3.699 3.960 -0.039 0.000 0.220 189 G C 1.672 176.450 174.900 -0.205 0.000 1.121 189 G CA 0.373 45.197 45.100 -0.459 0.000 0.758 189 G HN 0.324 nan 8.290 nan 0.000 0.559 190 R N -0.616 119.769 120.500 -0.192 0.000 2.297 190 R HA 0.254 4.571 4.340 -0.039 0.000 0.197 190 R C 0.445 176.653 176.300 -0.153 0.000 0.943 190 R CA -0.287 55.737 56.100 -0.127 0.000 1.038 190 R CB -0.063 30.183 30.300 -0.089 0.000 0.957 190 R HN 0.298 nan 8.270 nan 0.000 0.484 191 L N 1.974 123.052 121.223 -0.241 0.000 2.436 191 L HA 0.228 4.545 4.340 -0.039 0.000 0.265 191 L C -1.979 174.744 176.870 -0.246 0.000 1.168 191 L CA -2.167 52.463 54.840 -0.351 0.000 0.815 191 L CB 0.010 41.701 42.059 -0.615 0.000 1.109 191 L HN -0.241 nan 8.230 nan 0.000 0.462 192 P HA 0.008 nan 4.420 nan 0.000 0.266 192 P C -0.131 177.128 177.300 -0.068 0.000 1.195 192 P CA -0.167 62.888 63.100 -0.075 0.000 0.768 192 P CB 0.486 32.199 31.700 0.022 0.000 0.838 193 K N 2.296 122.683 120.400 -0.022 0.000 2.103 193 K HA -0.132 4.164 4.320 -0.039 0.000 0.204 193 K C 1.732 178.344 176.600 0.020 0.000 1.052 193 K CA 1.443 57.728 56.287 -0.003 0.000 0.945 193 K CB -0.189 32.316 32.500 0.009 0.000 0.722 193 K HN 0.561 nan 8.250 nan 0.000 0.443 194 E N 0.740 120.961 120.200 0.035 0.000 2.072 194 E HA -0.028 4.298 4.350 -0.039 0.000 0.190 194 E C -1.470 175.171 176.600 0.070 0.000 0.982 194 E CA 0.055 56.484 56.400 0.047 0.000 0.803 194 E CB -0.508 29.218 29.700 0.044 0.000 0.755 194 E HN 0.138 nan 8.360 nan 0.000 0.453 195 P HA 0.058 nan 4.420 nan 0.000 0.269 195 P C -1.186 176.201 177.300 0.145 0.000 1.209 195 P CA 0.097 63.284 63.100 0.145 0.000 0.776 195 P CB 1.187 33.047 31.700 0.267 0.000 0.876 196 A N 3.266 126.157 122.820 0.118 0.000 2.425 196 A HA 0.334 4.630 4.320 -0.039 0.000 0.242 196 A C 0.034 177.707 177.584 0.148 0.000 1.077 196 A CA 0.232 52.334 52.037 0.109 0.000 0.781 196 A CB -0.006 19.043 19.000 0.081 0.000 1.020 196 A HN 0.527 nan 8.150 nan 0.000 0.494 197 K N 0.251 120.727 120.400 0.127 0.000 2.468 197 K HA 0.537 4.834 4.320 -0.039 0.000 0.252 197 K C -1.833 174.833 176.600 0.110 0.000 0.932 197 K CA -0.636 55.734 56.287 0.139 0.000 0.794 197 K CB 2.217 34.778 32.500 0.101 0.000 1.241 197 K HN 0.429 nan 8.250 nan 0.000 0.428 198 L N 3.043 124.327 121.223 0.102 0.000 2.319 198 L HA 0.376 4.692 4.340 -0.039 0.000 0.281 198 L C -1.301 175.616 176.870 0.079 0.000 1.005 198 L CA -0.651 54.242 54.840 0.088 0.000 0.828 198 L CB 1.729 43.814 42.059 0.043 0.000 1.227 198 L HN 0.392 nan 8.230 nan 0.000 0.415 199 V N 6.099 126.062 119.914 0.082 0.000 2.406 199 V HA 0.424 4.521 4.120 -0.039 0.000 0.272 199 V C -0.196 175.946 176.094 0.080 0.000 1.043 199 V CA -0.519 61.831 62.300 0.084 0.000 0.915 199 V CB 1.555 33.414 31.823 0.061 0.000 0.988 199 V HN 0.499 nan 8.190 nan 0.000 0.466 200 V N 7.341 127.303 119.914 0.080 0.000 2.384 200 V HA 0.541 4.638 4.120 -0.039 0.000 0.287 200 V C -0.166 175.977 176.094 0.082 0.000 1.020 200 V CA -0.388 61.937 62.300 0.041 0.000 0.850 200 V CB 1.434 33.243 31.823 -0.025 0.000 0.987 200 V HN 0.631 nan 8.190 nan 0.000 0.436 201 L N 3.967 125.232 121.223 0.071 0.000 2.354 201 L HA 0.678 4.995 4.340 -0.039 0.000 0.264 201 L C -0.320 176.585 176.870 0.059 0.000 1.008 201 L CA -0.732 54.173 54.840 0.109 0.000 0.819 201 L CB 2.689 44.814 42.059 0.109 0.000 1.339 201 L HN 0.538 nan 8.230 nan 0.000 0.420 202 E N 0.070 120.326 120.200 0.093 0.000 2.183 202 E HA 0.280 4.607 4.350 -0.039 0.000 0.271 202 E C 0.415 176.974 176.600 -0.068 0.000 0.919 202 E CA -0.346 56.077 56.400 0.038 0.000 0.781 202 E CB 2.221 31.995 29.700 0.123 0.000 1.140 202 E HN 0.799 nan 8.360 nan 0.000 0.402 203 G N 2.195 110.927 108.800 -0.114 0.000 2.404 203 G HA2 -0.118 3.819 3.960 -0.039 0.000 0.215 203 G HA3 -0.118 3.819 3.960 -0.039 0.000 0.215 203 G C 0.489 175.179 174.900 -0.350 0.000 1.174 203 G CA 0.435 45.406 45.100 -0.217 0.000 0.780 203 G HN 0.329 nan 8.290 nan 0.000 0.537 204 V N 0.716 120.468 119.914 -0.271 0.000 2.459 204 V HA 0.377 4.474 4.120 -0.039 0.000 0.295 204 V C -1.162 174.867 176.094 -0.108 0.000 1.029 204 V CA -1.202 60.960 62.300 -0.231 0.000 0.874 204 V CB 1.409 33.160 31.823 -0.119 0.000 0.985 204 V HN 0.232 nan 8.190 nan 0.000 0.438 205 Y N 3.176 123.499 120.300 0.039 0.000 2.504 205 Y HA 0.189 4.719 4.550 -0.033 0.000 0.351 205 Y C 1.728 177.630 175.900 0.003 0.000 0.988 205 Y CA -0.648 57.490 58.100 0.063 0.000 1.239 205 Y CB 0.861 39.412 38.460 0.151 0.000 1.128 205 Y HN 0.779 nan 8.280 nan 0.000 0.525 206 S N 1.976 117.720 115.700 0.074 0.000 2.453 206 S HA -0.202 4.245 4.470 -0.039 0.000 0.231 206 S C 1.942 176.568 174.600 0.043 0.000 1.005 206 S CA 0.770 58.907 58.200 -0.104 0.000 0.949 206 S CB -0.236 62.769 63.200 -0.326 0.000 0.774 206 S HN 0.826 nan 8.310 nan 0.000 0.510 207 M N 1.051 120.700 119.600 0.082 0.000 2.065 207 M HA 0.016 4.473 4.480 -0.039 0.000 0.259 207 M C 1.661 178.012 176.300 0.086 0.000 1.071 207 M CA 1.809 57.150 55.300 0.068 0.000 1.109 207 M CB -0.184 32.426 32.600 0.018 0.000 1.313 207 M HN 0.348 nan 8.290 nan 0.000 0.408 208 L N -1.296 119.995 121.223 0.113 0.000 2.554 208 L HA 0.270 4.587 4.340 -0.039 0.000 0.225 208 L C 1.228 178.194 176.870 0.161 0.000 1.104 208 L CA 0.387 55.305 54.840 0.129 0.000 0.866 208 L CB 0.070 42.211 42.059 0.137 0.000 1.047 208 L HN 0.709 nan 8.230 nan 0.000 0.468 209 G N 1.259 110.159 108.800 0.167 0.000 2.147 209 G HA2 -0.247 3.690 3.960 -0.039 0.000 0.244 209 G HA3 -0.247 3.690 3.960 -0.039 0.000 0.244 209 G C -0.079 174.938 174.900 0.195 0.000 1.005 209 G CA 0.406 45.610 45.100 0.173 0.000 0.713 209 G HN 0.493 nan 8.290 nan 0.000 0.515 210 D N -0.248 120.285 120.400 0.222 0.000 2.423 210 D HA 0.608 5.225 4.640 -0.039 0.000 0.255 210 D C 0.564 176.907 176.300 0.072 0.000 1.174 210 D CA -0.770 53.356 54.000 0.210 0.000 1.008 210 D CB 1.011 41.980 40.800 0.281 0.000 1.101 210 D HN 0.067 nan 8.370 nan 0.000 0.516 211 I N -0.236 120.327 120.570 -0.011 0.000 2.530 211 I HA 0.432 4.579 4.170 -0.039 0.000 0.297 211 I C 0.362 176.268 176.117 -0.351 0.000 1.011 211 I CA -1.198 59.977 61.300 -0.207 0.000 1.107 211 I CB 1.048 39.027 38.000 -0.035 0.000 1.285 211 I HN 0.584 nan 8.210 nan 0.000 0.436 212 A N 7.431 129.904 122.820 -0.579 0.000 2.371 212 A HA 0.553 4.850 4.320 -0.039 0.000 0.257 212 A C -2.107 175.416 177.584 -0.101 0.000 1.089 212 A CA -1.083 50.733 52.037 -0.368 0.000 0.794 212 A CB -0.247 18.550 19.000 -0.340 0.000 1.029 212 A HN 0.538 nan 8.150 nan 0.000 0.488 213 P HA 0.146 nan 4.420 nan 0.000 0.230 213 P C 0.638 177.945 177.300 0.011 0.000 1.791 213 P CA -0.017 63.090 63.100 0.013 0.000 1.020 213 P CB -0.014 31.706 31.700 0.034 0.000 1.977 214 L N 0.602 121.824 121.223 -0.001 0.000 2.046 214 L HA -0.197 4.120 4.340 -0.039 0.000 0.208 214 L C 2.673 179.552 176.870 0.015 0.000 1.077 214 L CA 1.655 56.503 54.840 0.013 0.000 0.747 214 L CB -0.733 41.339 42.059 0.022 0.000 0.896 214 L HN 0.196 nan 8.230 nan 0.000 0.432 215 K N 0.577 120.985 120.400 0.013 0.000 2.044 215 K HA -0.258 4.039 4.320 -0.039 0.000 0.210 215 K C 1.940 178.540 176.600 -0.001 0.000 1.049 215 K CA 2.058 58.351 56.287 0.009 0.000 0.927 215 K CB 0.075 32.579 32.500 0.006 0.000 0.713 215 K HN 0.202 nan 8.250 nan 0.000 0.443 216 E N 0.129 120.327 120.200 -0.003 0.000 2.072 216 E HA -0.083 4.243 4.350 -0.039 0.000 0.190 216 E C 1.985 178.571 176.600 -0.024 0.000 0.982 216 E CA 1.386 57.778 56.400 -0.012 0.000 0.803 216 E CB -0.018 29.677 29.700 -0.008 0.000 0.755 216 E HN 0.336 nan 8.360 nan 0.000 0.453 217 M N -0.201 119.385 119.600 -0.022 0.000 2.175 217 M HA -0.110 4.347 4.480 -0.039 0.000 0.264 217 M C 2.018 178.296 176.300 -0.037 0.000 1.063 217 M CA 0.869 56.141 55.300 -0.047 0.000 1.119 217 M CB 0.008 32.589 32.600 -0.031 0.000 1.377 217 M HN 0.013 nan 8.290 nan 0.000 0.415 218 V N 0.350 120.255 119.914 -0.015 0.000 2.427 218 V HA -0.217 3.880 4.120 -0.039 0.000 0.248 218 V C 2.619 178.700 176.094 -0.021 0.000 1.051 218 V CA 1.882 64.175 62.300 -0.013 0.000 1.048 218 V CB -1.150 30.672 31.823 -0.002 0.000 0.666 218 V HN 0.496 nan 8.190 nan 0.000 0.456 219 A N -0.166 122.640 122.820 -0.024 0.000 1.902 219 A HA -0.161 4.135 4.320 -0.039 0.000 0.217 219 A C 2.405 179.960 177.584 -0.047 0.000 1.181 219 A CA 2.068 54.084 52.037 -0.035 0.000 0.623 219 A CB -0.660 18.320 19.000 -0.033 0.000 0.818 219 A HN 0.331 nan 8.150 nan 0.000 0.443 220 V N -0.162 119.729 119.914 -0.038 0.000 2.295 220 V HA -0.257 3.840 4.120 -0.039 0.000 0.246 220 V C 3.072 179.186 176.094 0.033 0.000 1.049 220 V CA 1.953 64.243 62.300 -0.018 0.000 1.024 220 V CB -1.231 30.582 31.823 -0.016 0.000 0.648 220 V HN 0.627 nan 8.190 nan 0.000 0.447 221 A N -0.322 122.505 122.820 0.013 0.000 1.883 221 A HA -0.259 4.038 4.320 -0.039 0.000 0.217 221 A C 2.297 179.896 177.584 0.024 0.000 1.186 221 A CA 2.074 54.132 52.037 0.034 0.000 0.624 221 A CB -0.444 18.561 19.000 0.009 0.000 0.822 221 A HN 0.546 nan 8.150 nan 0.000 0.444 222 K N -0.539 119.852 120.400 -0.016 0.000 2.097 222 K HA -0.124 4.173 4.320 -0.039 0.000 0.205 222 K C 2.151 178.709 176.600 -0.069 0.000 1.050 222 K CA 1.363 57.631 56.287 -0.032 0.000 0.938 222 K CB -0.143 32.334 32.500 -0.037 0.000 0.718 222 K HN 0.524 nan 8.250 nan 0.000 0.442 223 K N 0.622 120.942 120.400 -0.133 0.000 2.103 223 K HA -0.176 4.121 4.320 -0.039 0.000 0.207 223 K C 1.329 177.723 176.600 -0.343 0.000 1.048 223 K CA 1.359 57.487 56.287 -0.264 0.000 0.930 223 K CB 0.056 32.327 32.500 -0.382 0.000 0.716 223 K HN 0.271 nan 8.250 nan 0.000 0.444 224 H N -1.423 117.624 119.070 -0.039 0.000 2.529 224 H HA 0.154 4.687 4.556 -0.038 0.000 0.277 224 H C 0.913 176.224 175.328 -0.028 0.000 1.004 224 H CA 0.727 56.751 56.048 -0.040 0.000 1.167 224 H CB 0.942 30.671 29.762 -0.056 0.000 1.445 224 H HN 0.528 nan 8.280 nan 0.000 0.554 225 G N 1.025 109.852 108.800 0.046 0.000 2.143 225 G HA2 -0.262 3.675 3.960 -0.039 0.000 0.248 225 G HA3 -0.262 3.675 3.960 -0.039 0.000 0.248 225 G C 0.487 175.417 174.900 0.051 0.000 0.991 225 G CA 0.314 45.435 45.100 0.036 0.000 0.689 225 G HN 0.680 nan 8.290 nan 0.000 0.522 226 A N -0.076 122.780 122.820 0.060 0.000 2.322 226 A HA 0.821 5.118 4.320 -0.039 0.000 0.269 226 A C 0.763 178.381 177.584 0.057 0.000 1.094 226 A CA -0.131 51.944 52.037 0.064 0.000 0.807 226 A CB 0.429 19.465 19.000 0.061 0.000 1.047 226 A HN 0.532 nan 8.150 nan 0.000 0.487 227 M N 1.119 120.769 119.600 0.084 0.000 2.255 227 M HA 0.385 4.842 4.480 -0.039 0.000 0.336 227 M C -0.773 175.586 176.300 0.099 0.000 1.135 227 M CA -0.207 55.150 55.300 0.094 0.000 1.145 227 M CB 1.076 33.797 32.600 0.202 0.000 1.473 227 M HN 0.327 nan 8.290 nan 0.000 0.462 228 V N 3.079 123.030 119.914 0.062 0.000 2.487 228 V HA 0.467 4.563 4.120 -0.039 0.000 0.298 228 V C -0.916 175.241 176.094 0.104 0.000 1.028 228 V CA -0.813 61.520 62.300 0.055 0.000 0.860 228 V CB 1.874 33.691 31.823 -0.009 0.000 0.991 228 V HN 0.644 nan 8.190 nan 0.000 0.427 229 L N 6.589 127.888 121.223 0.127 0.000 2.313 229 L HA 0.802 5.119 4.340 -0.039 0.000 0.283 229 L C -0.713 176.158 176.870 0.002 0.000 1.013 229 L CA 0.001 54.908 54.840 0.111 0.000 0.816 229 L CB 1.807 43.918 42.059 0.087 0.000 1.236 229 L HN 0.440 nan 8.230 nan 0.000 0.419 230 V N 4.205 124.082 119.914 -0.062 0.000 2.495 230 V HA 0.390 4.487 4.120 -0.039 0.000 0.298 230 V C -0.591 175.445 176.094 -0.097 0.000 1.031 230 V CA -0.751 61.504 62.300 -0.075 0.000 0.871 230 V CB 1.609 33.373 31.823 -0.099 0.000 0.988 230 V HN 0.739 nan 8.190 nan 0.000 0.432 231 D N 3.907 124.258 120.400 -0.082 0.000 2.316 231 D HA 0.190 4.806 4.640 -0.039 0.000 0.245 231 D C -0.110 176.142 176.300 -0.081 0.000 1.171 231 D CA -0.131 53.799 54.000 -0.116 0.000 0.856 231 D CB 1.287 42.016 40.800 -0.118 0.000 1.090 231 D HN 0.538 nan 8.370 nan 0.000 0.476 232 E N 2.937 123.092 120.200 -0.075 0.000 3.105 232 E HA 0.196 4.523 4.350 -0.039 0.000 0.219 232 E C 0.608 177.192 176.600 -0.028 0.000 1.064 232 E CA -0.296 56.099 56.400 -0.008 0.000 1.342 232 E CB 1.075 30.867 29.700 0.154 0.000 1.295 232 E HN 0.528 nan 8.360 nan 0.000 0.438 233 A N 0.171 122.922 122.820 -0.115 0.000 1.968 233 A HA -0.115 4.182 4.320 -0.039 0.000 0.217 233 A C 1.400 178.862 177.584 -0.205 0.000 1.169 233 A CA 0.940 52.857 52.037 -0.199 0.000 0.638 233 A CB -0.167 18.625 19.000 -0.347 0.000 0.812 233 A HN 0.280 nan 8.150 nan 0.000 0.446 234 H N -0.605 118.453 119.070 -0.021 0.000 2.505 234 H HA 0.211 4.744 4.556 -0.038 0.000 0.289 234 H C 0.904 176.122 175.328 -0.184 0.000 1.052 234 H CA 0.848 56.926 56.048 0.049 0.000 1.156 234 H CB 0.373 30.157 29.762 0.036 0.000 1.507 234 H HN 0.636 nan 8.280 nan 0.000 0.548 235 S N -1.199 114.346 115.700 -0.259 0.000 2.817 235 S HA 0.106 4.553 4.470 -0.039 0.000 0.262 235 S C 0.544 174.787 174.600 -0.596 0.000 1.051 235 S CA -0.485 57.332 58.200 -0.638 0.000 1.185 235 S CB 0.369 63.232 63.200 -0.562 0.000 1.152 235 S HN 0.112 nan 8.310 nan 0.000 0.653 236 M N 2.687 122.193 119.600 -0.157 0.000 2.227 236 M HA 0.433 4.890 4.480 -0.039 0.000 0.349 236 M C 1.201 177.651 176.300 0.250 0.000 1.443 236 M CA 1.764 57.144 55.300 0.134 0.000 1.110 236 M CB -0.022 32.713 32.600 0.225 0.000 1.773 236 M HN 0.689 nan 8.290 nan 0.000 0.463 237 G N 4.452 113.466 108.800 0.357 0.000 2.195 237 G HA2 -0.321 3.616 3.960 -0.039 0.000 0.246 237 G HA3 -0.321 3.616 3.960 -0.039 0.000 0.246 237 G C 0.003 175.162 174.900 0.432 0.000 0.984 237 G CA 0.512 45.869 45.100 0.428 0.000 0.633 237 G HN 0.946 nan 8.290 nan 0.000 0.525 238 F N -2.115 117.991 119.950 0.259 0.000 2.899 238 F HA 0.729 5.232 4.527 -0.040 0.000 0.337 238 F C -0.047 175.936 175.800 0.304 0.000 1.129 238 F CA -1.521 56.634 58.000 0.258 0.000 1.128 238 F CB 0.215 39.264 39.000 0.082 0.000 1.154 238 F HN -0.015 nan 8.300 nan 0.000 0.531 239 F N 1.822 121.787 119.950 0.025 0.000 2.520 239 F HA 0.724 5.228 4.527 -0.038 0.000 0.322 239 F C 0.696 176.469 175.800 -0.045 0.000 1.103 239 F CA -0.615 57.401 58.000 0.027 0.000 0.926 239 F CB 1.728 40.685 39.000 -0.071 0.000 1.154 239 F HN 0.359 nan 8.300 nan 0.000 0.453 240 G N 3.974 112.831 108.800 0.095 0.000 2.712 240 G HA2 -0.141 3.796 3.960 -0.039 0.000 0.686 240 G HA3 -0.141 3.796 3.960 -0.039 0.000 0.686 240 G C -2.538 172.340 174.900 -0.037 0.000 1.321 240 G CA -1.207 43.880 45.100 -0.022 0.000 0.813 240 G HN 0.453 nan 8.290 nan 0.000 0.599 241 P HA -0.072 nan 4.420 nan 0.000 0.216 241 P C 1.318 178.586 177.300 -0.053 0.000 1.150 241 P CA 1.522 64.592 63.100 -0.051 0.000 0.843 241 P CB 0.080 31.743 31.700 -0.062 0.000 0.787 242 N N -2.035 116.593 118.700 -0.119 0.000 2.230 242 N HA 0.106 4.822 4.740 -0.039 0.000 0.202 242 N C 1.009 176.335 175.510 -0.307 0.000 1.119 242 N CA 0.831 53.747 53.050 -0.222 0.000 0.851 242 N CB 0.314 38.624 38.487 -0.296 0.000 0.990 242 N HN 0.093 nan 8.380 nan 0.000 0.497 243 G N 1.752 110.484 108.800 -0.113 0.000 2.153 243 G HA2 -0.346 3.591 3.960 -0.039 0.000 0.252 243 G HA3 -0.346 3.591 3.960 -0.039 0.000 0.252 243 G C 1.082 176.035 174.900 0.088 0.000 0.994 243 G CA 0.265 45.380 45.100 0.024 0.000 0.698 243 G HN 0.372 nan 8.290 nan 0.000 0.521 244 R N -0.087 120.394 120.500 -0.032 0.000 2.153 244 R HA 0.404 4.721 4.340 -0.039 0.000 0.218 244 R C 1.567 178.043 176.300 0.294 0.000 1.072 244 R CA 1.131 57.326 56.100 0.158 0.000 0.990 244 R CB 0.110 30.448 30.300 0.063 0.000 0.889 244 R HN 1.289 nan 8.270 nan 0.000 0.452 245 G N -1.599 107.227 108.800 0.043 0.000 2.369 245 G HA2 -0.098 3.839 3.960 -0.039 0.000 0.293 245 G HA3 -0.098 3.839 3.960 -0.039 0.000 0.293 245 G C 0.260 175.097 174.900 -0.104 0.000 1.301 245 G CA -0.578 44.537 45.100 0.024 0.000 0.913 245 G HN -0.174 nan 8.290 nan 0.000 0.540 246 V N 0.397 120.172 119.914 -0.231 0.000 2.392 246 V HA -0.207 3.890 4.120 -0.039 0.000 0.249 246 V C 2.512 178.573 176.094 -0.056 0.000 1.059 246 V CA 3.062 65.236 62.300 -0.210 0.000 1.051 246 V CB -1.435 30.183 31.823 -0.342 0.000 0.658 246 V HN 0.836 nan 8.190 nan 0.000 0.455 247 Y N 0.884 121.159 120.300 -0.042 0.000 2.207 247 Y HA -0.206 4.320 4.550 -0.039 0.000 0.287 247 Y C 2.420 178.330 175.900 0.017 0.000 1.156 247 Y CA 1.931 60.024 58.100 -0.011 0.000 1.182 247 Y CB -0.671 37.787 38.460 -0.004 0.000 0.979 247 Y HN 0.315 nan 8.280 nan 0.000 0.521 248 E N 1.027 120.711 120.200 -0.860 0.000 2.072 248 E HA -0.139 4.187 4.350 -0.039 0.000 0.190 248 E C 2.399 178.867 176.600 -0.219 0.000 0.982 248 E CA 0.912 56.957 56.400 -0.593 0.000 0.803 248 E CB -0.258 29.061 29.700 -0.636 0.000 0.755 248 E HN 0.591 nan 8.360 nan 0.000 0.453 249 A N 0.900 123.644 122.820 -0.128 0.000 1.978 249 A HA -0.195 4.102 4.320 -0.039 0.000 0.220 249 A C 1.875 179.446 177.584 -0.022 0.000 1.170 249 A CA 1.336 53.360 52.037 -0.022 0.000 0.636 249 A CB -0.329 18.739 19.000 0.112 0.000 0.810 249 A HN 0.312 nan 8.150 nan 0.000 0.448 250 Q N -1.520 118.268 119.800 -0.019 0.000 2.280 250 Q HA 0.297 4.614 4.340 -0.039 0.000 0.202 250 Q C 0.813 176.811 176.000 -0.002 0.000 0.903 250 Q CA 0.256 56.057 55.803 -0.002 0.000 0.948 250 Q CB 0.178 28.924 28.738 0.013 0.000 1.058 250 Q HN 0.863 nan 8.270 nan 0.000 0.493 251 G N 1.051 109.840 108.800 -0.018 0.000 2.137 251 G HA2 -0.254 3.683 3.960 -0.039 0.000 0.237 251 G HA3 -0.254 3.683 3.960 -0.039 0.000 0.237 251 G C 0.385 175.298 174.900 0.021 0.000 1.002 251 G CA -0.042 45.052 45.100 -0.009 0.000 0.702 251 G HN 0.396 nan 8.290 nan 0.000 0.515 252 L N -0.236 121.024 121.223 0.061 0.000 2.653 252 L HA 0.320 4.637 4.340 -0.039 0.000 0.231 252 L C 1.192 178.174 176.870 0.187 0.000 1.153 252 L CA -0.423 54.490 54.840 0.122 0.000 0.933 252 L CB 0.272 42.431 42.059 0.168 0.000 1.175 252 L HN 0.215 nan 8.230 nan 0.000 0.473 253 E N 1.300 121.591 120.200 0.151 0.000 2.558 253 E HA 0.128 4.454 4.350 -0.039 0.000 0.255 253 E C 1.273 177.928 176.600 0.093 0.000 0.968 253 E CA 1.137 57.636 56.400 0.166 0.000 0.939 253 E CB 0.301 30.046 29.700 0.075 0.000 0.921 253 E HN 0.353 nan 8.360 nan 0.000 0.477 254 G N 3.913 112.760 108.800 0.079 0.000 2.179 254 G HA2 -0.340 3.596 3.960 -0.039 0.000 0.260 254 G HA3 -0.340 3.596 3.960 -0.039 0.000 0.260 254 G C 0.733 175.620 174.900 -0.022 0.000 0.977 254 G CA 0.593 45.700 45.100 0.011 0.000 0.641 254 G HN 0.565 nan 8.290 nan 0.000 0.533 255 Q N -0.774 119.020 119.800 -0.010 0.000 2.246 255 Q HA 0.329 4.646 4.340 -0.039 0.000 0.222 255 Q C 0.427 176.377 176.000 -0.083 0.000 0.851 255 Q CA -0.082 55.699 55.803 -0.037 0.000 0.945 255 Q CB 0.981 29.715 28.738 -0.007 0.000 1.122 255 Q HN 0.490 nan 8.270 nan 0.000 0.508 256 I N 1.860 122.354 120.570 -0.127 0.000 2.315 256 I HA 0.060 4.207 4.170 -0.039 0.000 0.291 256 I C 0.762 176.692 176.117 -0.313 0.000 1.006 256 I CA -0.058 61.107 61.300 -0.226 0.000 1.265 256 I CB 1.096 38.861 38.000 -0.391 0.000 1.387 256 I HN 0.040 nan 8.210 nan 0.000 0.475 257 D N 5.542 125.713 120.400 -0.381 0.000 2.123 257 D HA -0.054 4.563 4.640 -0.039 0.000 0.200 257 D C -0.155 175.494 176.300 -1.085 0.000 0.976 257 D CA 1.831 55.379 54.000 -0.754 0.000 0.831 257 D CB 0.249 40.510 40.800 -0.898 0.000 0.974 257 D HN 0.319 nan 8.370 nan 0.000 0.469 258 F N -0.198 119.642 119.950 -0.183 0.000 2.581 258 F HA 0.376 4.880 4.527 -0.039 0.000 0.311 258 F C -0.353 175.295 175.800 -0.253 0.000 1.113 258 F CA -1.096 56.774 58.000 -0.217 0.000 0.935 258 F CB 2.014 40.938 39.000 -0.125 0.000 1.232 258 F HN -0.435 nan 8.300 nan 0.000 0.445 259 V N 3.516 123.356 119.914 -0.124 0.000 2.487 259 V HA 0.591 4.688 4.120 -0.039 0.000 0.298 259 V C -0.821 175.173 176.094 -0.167 0.000 1.028 259 V CA -0.878 61.295 62.300 -0.212 0.000 0.860 259 V CB 1.989 33.599 31.823 -0.356 0.000 0.991 259 V HN 0.653 nan 8.190 nan 0.000 0.427 260 V N 4.676 124.461 119.914 -0.214 0.000 2.547 260 V HA 1.030 5.126 4.120 -0.039 0.000 0.299 260 V C 0.346 176.112 176.094 -0.547 0.000 1.040 260 V CA 0.619 62.704 62.300 -0.358 0.000 0.913 260 V CB 1.540 33.178 31.823 -0.308 0.000 0.992 260 V HN 1.045 nan 8.190 nan 0.000 0.449 261 G N 3.020 111.154 108.800 -1.110 0.000 2.749 261 G HA2 0.641 4.578 3.960 -0.039 0.000 0.300 261 G HA3 0.641 4.578 3.960 -0.039 0.000 0.300 261 G C -0.989 173.261 174.900 -1.084 0.000 1.352 261 G CA 0.089 44.533 45.100 -1.093 0.000 0.789 261 G HN 0.933 nan 8.290 nan 0.000 0.509 262 T N -1.348 112.915 114.554 -0.485 0.000 2.896 262 T HA 0.540 4.867 4.350 -0.039 0.000 0.297 262 T C -0.458 174.392 174.700 0.250 0.000 1.108 262 T CA -0.491 61.496 62.100 -0.189 0.000 1.004 262 T CB 1.180 69.962 68.868 -0.143 0.000 1.159 262 T HN 0.205 nan 8.240 nan 0.000 0.499 263 F N 1.745 121.790 119.950 0.158 0.000 2.776 263 F HA 0.282 4.786 4.527 -0.038 0.000 0.300 263 F C 1.842 177.693 175.800 0.085 0.000 1.116 263 F CA -0.435 57.653 58.000 0.147 0.000 1.375 263 F CB -0.676 38.400 39.000 0.126 0.000 1.109 263 F HN 0.563 nan 8.300 nan 0.000 0.585 267 V N 1.849 121.850 119.914 0.145 0.000 2.427 267 V HA 0.202 4.299 4.120 -0.039 0.000 0.248 267 V C 1.818 177.923 176.094 0.017 0.000 1.051 267 V CA 1.894 64.219 62.300 0.042 0.000 1.048 267 V CB -0.823 31.003 31.823 0.006 0.000 0.666 267 V HN 0.952 nan 8.190 nan 0.000 0.456 268 G N -0.603 108.234 108.800 0.062 0.000 2.141 268 G HA2 -0.192 3.745 3.960 -0.039 0.000 0.195 268 G HA3 -0.192 3.745 3.960 -0.039 0.000 0.195 268 G C 0.189 175.100 174.900 0.019 0.000 1.012 268 G CA 0.527 45.644 45.100 0.029 0.000 0.696 268 G HN 0.669 nan 8.290 nan 0.000 0.508 269 T N -1.901 112.698 114.554 0.076 0.000 2.570 269 T HA 0.780 5.107 4.350 -0.039 0.000 0.239 269 T C -0.220 174.575 174.700 0.160 0.000 0.829 269 T CA 0.995 63.148 62.100 0.088 0.000 1.264 269 T CB 1.179 70.078 68.868 0.051 0.000 1.546 269 T HN 1.516 nan 8.240 nan 0.000 0.465 270 V N -1.087 118.943 119.914 0.194 0.000 2.960 270 V HA 1.033 5.130 4.120 -0.039 0.000 0.315 270 V C 0.158 176.423 176.094 0.286 0.000 1.087 270 V CA 0.036 62.452 62.300 0.194 0.000 0.982 270 V CB 0.680 32.577 31.823 0.124 0.000 1.039 270 V HN 1.630 nan 8.190 nan 0.000 0.437 271 G N 0.263 109.139 108.800 0.127 0.000 2.326 271 G HA2 0.570 4.507 3.960 -0.039 0.000 0.413 271 G HA3 0.570 4.507 3.960 -0.039 0.000 0.413 271 G C -0.530 174.152 174.900 -0.363 0.000 1.444 271 G CA -0.033 45.010 45.100 -0.095 0.000 1.002 271 G HN 1.758 nan 8.290 nan 0.000 0.649 272 G N -1.258 107.325 108.800 -0.361 0.000 2.730 272 G HA2 1.168 5.105 3.960 -0.039 0.000 0.289 272 G HA3 1.168 5.105 3.960 -0.039 0.000 0.289 272 G C -0.938 173.878 174.900 -0.141 0.000 1.341 272 G CA -0.097 44.799 45.100 -0.341 0.000 0.932 272 G HN 1.954 nan 8.290 nan 0.000 0.481 273 F N -2.119 117.753 119.950 -0.129 0.000 2.693 273 F HA 0.759 5.264 4.527 -0.037 0.000 0.309 273 F C -1.394 174.451 175.800 0.075 0.000 1.129 273 F CA -1.459 56.590 58.000 0.082 0.000 0.948 273 F CB 1.519 40.548 39.000 0.048 0.000 1.315 273 F HN 0.458 nan 8.300 nan 0.000 0.447 274 V N 2.410 122.598 119.914 0.458 0.000 2.588 274 V HA 0.759 4.856 4.120 -0.039 0.000 0.304 274 V C -0.547 175.824 176.094 0.462 0.000 1.042 274 V CA -0.687 61.828 62.300 0.359 0.000 0.877 274 V CB 1.603 33.662 31.823 0.393 0.000 0.996 274 V HN 1.014 nan 8.190 nan 0.000 0.425 275 V N 1.331 121.354 119.914 0.181 0.000 2.815 275 V HA 1.028 5.125 4.120 -0.039 0.000 0.314 275 V C -0.296 175.591 176.094 -0.345 0.000 1.064 275 V CA -0.401 61.880 62.300 -0.032 0.000 0.952 275 V CB 1.857 33.644 31.823 -0.060 0.000 1.020 275 V HN 0.971 nan 8.190 nan 0.000 0.439 276 S N 1.277 116.639 115.700 -0.564 0.000 2.578 276 S HA 0.464 4.911 4.470 -0.039 0.000 0.272 276 S C -0.428 173.940 174.600 -0.387 0.000 1.145 276 S CA -0.616 57.203 58.200 -0.636 0.000 0.835 276 S CB 1.935 64.451 63.200 -1.140 0.000 1.104 276 S HN 0.855 nan 8.310 nan 0.000 0.458 277 N N 1.460 120.000 118.700 -0.267 0.000 2.270 277 N HA 0.067 4.783 4.740 -0.039 0.000 0.198 277 N C -0.183 175.266 175.510 -0.102 0.000 1.117 277 N CA -0.042 52.923 53.050 -0.142 0.000 0.845 277 N CB -0.124 38.293 38.487 -0.116 0.000 0.980 277 N HN 0.639 nan 8.380 nan 0.000 0.486 278 H N 3.112 122.075 119.070 -0.179 0.000 2.964 278 H HA 0.037 4.570 4.556 -0.038 0.000 0.328 278 H C -1.285 174.081 175.328 0.063 0.000 1.030 278 H CA -0.704 55.316 56.048 -0.047 0.000 1.445 278 H CB 1.426 31.207 29.762 0.032 0.000 1.449 278 H HN 0.024 nan 8.280 nan 0.000 0.581 279 P HA -0.083 nan 4.420 nan 0.000 0.222 279 P C 0.296 177.728 177.300 0.219 0.000 1.147 279 P CA 1.273 64.400 63.100 0.046 0.000 0.790 279 P CB 0.314 31.975 31.700 -0.065 0.000 0.780 280 K N -1.842 118.851 120.400 0.488 0.000 2.397 280 K HA 0.116 4.413 4.320 -0.039 0.000 0.202 280 K C 1.275 178.051 176.600 0.294 0.000 1.022 280 K CA -0.383 56.105 56.287 0.336 0.000 1.141 280 K CB -0.337 32.341 32.500 0.298 0.000 0.857 280 K HN -0.068 nan 8.250 nan 0.000 0.514 281 F N 2.863 122.929 119.950 0.194 0.000 2.161 281 F HA -0.193 4.310 4.527 -0.039 0.000 0.300 281 F C 1.908 177.725 175.800 0.028 0.000 1.089 281 F CA 1.564 59.635 58.000 0.118 0.000 1.282 281 F CB 0.213 39.307 39.000 0.156 0.000 1.010 281 F HN 0.055 nan 8.300 nan 0.000 0.485 282 E N 0.233 120.435 120.200 0.003 0.000 2.209 282 E HA -0.202 4.125 4.350 -0.039 0.000 0.196 282 E C 2.367 178.854 176.600 -0.188 0.000 0.993 282 E CA 1.001 57.318 56.400 -0.138 0.000 0.819 282 E CB -0.651 29.030 29.700 -0.032 0.000 0.745 282 E HN 0.471 nan 8.360 nan 0.000 0.477 283 A N 0.857 123.609 122.820 -0.113 0.000 2.019 283 A HA -0.124 4.173 4.320 -0.039 0.000 0.219 283 A C 2.542 180.020 177.584 -0.177 0.000 1.164 283 A CA 1.001 52.974 52.037 -0.107 0.000 0.644 283 A CB -0.478 18.496 19.000 -0.043 0.000 0.805 283 A HN 0.133 nan 8.150 nan 0.000 0.449 284 V N 0.151 119.898 119.914 -0.279 0.000 2.392 284 V HA -0.324 3.773 4.120 -0.039 0.000 0.249 284 V C 2.588 178.467 176.094 -0.359 0.000 1.059 284 V CA 2.323 64.427 62.300 -0.327 0.000 1.051 284 V CB -0.827 30.703 31.823 -0.489 0.000 0.658 284 V HN 0.576 nan 8.190 nan 0.000 0.455 285 R N -0.299 119.912 120.500 -0.480 0.000 2.127 285 R HA -0.122 4.195 4.340 -0.039 0.000 0.238 285 R C 2.173 178.353 176.300 -0.199 0.000 1.134 285 R CA 1.357 57.140 56.100 -0.528 0.000 0.975 285 R CB -0.409 29.595 30.300 -0.493 0.000 0.865 285 R HN 0.455 nan 8.270 nan 0.000 0.447 286 L N -0.630 120.501 121.223 -0.153 0.000 2.291 286 L HA -0.019 4.298 4.340 -0.039 0.000 0.214 286 L C 2.157 178.992 176.870 -0.060 0.000 1.120 286 L CA 0.879 55.669 54.840 -0.085 0.000 0.799 286 L CB -0.164 41.853 42.059 -0.069 0.000 0.925 286 L HN 0.204 nan 8.230 nan 0.000 0.446 287 A N -1.954 120.826 122.820 -0.067 0.000 2.287 287 A HA 0.056 4.353 4.320 -0.039 0.000 0.214 287 A C 0.869 178.455 177.584 0.003 0.000 1.228 287 A CA -0.207 51.812 52.037 -0.029 0.000 0.939 287 A CB -0.089 18.885 19.000 -0.043 0.000 0.992 287 A HN 0.365 nan 8.150 nan 0.000 0.502 288 C N 1.742 121.038 119.300 -0.006 0.000 2.289 288 C HA 0.441 4.878 4.460 -0.039 0.000 0.340 288 C C 1.808 176.881 174.990 0.139 0.000 1.152 288 C CA -0.504 58.552 59.018 0.064 0.000 1.650 288 C CB -1.402 26.376 27.740 0.064 0.000 2.203 288 C HN 0.659 nan 8.230 nan 0.000 0.511 289 R N 3.748 124.354 120.500 0.177 0.000 2.081 289 R HA -0.070 4.247 4.340 -0.039 0.000 0.235 289 R C -0.804 175.679 176.300 0.304 0.000 1.131 289 R CA 1.765 58.049 56.100 0.306 0.000 0.960 289 R CB -0.904 29.584 30.300 0.315 0.000 0.856 289 R HN 0.580 nan 8.270 nan 0.000 0.436 290 P HA -0.152 nan 4.420 nan 0.000 0.225 290 P C 0.438 177.907 177.300 0.282 0.000 1.148 290 P CA 0.992 64.252 63.100 0.267 0.000 0.779 290 P CB 0.006 31.860 31.700 0.256 0.000 0.780 291 Y N -0.248 120.106 120.300 0.090 0.000 2.301 291 Y HA 0.028 4.555 4.550 -0.039 0.000 0.295 291 Y C 1.958 177.734 175.900 -0.208 0.000 1.119 291 Y CA 1.137 59.133 58.100 -0.174 0.000 1.162 291 Y CB -0.522 37.704 38.460 -0.391 0.000 1.046 291 Y HN -0.219 nan 8.280 nan 0.000 0.538 292 I N -0.942 119.514 120.570 -0.190 0.000 2.233 292 I HA -0.220 3.927 4.170 -0.039 0.000 0.243 292 I C 0.555 176.327 176.117 -0.575 0.000 1.093 292 I CA 1.070 62.064 61.300 -0.511 0.000 1.380 292 I CB -0.210 37.333 38.000 -0.762 0.000 1.067 292 I HN 0.033 nan 8.210 nan 0.000 0.413 293 F N 0.495 120.402 119.950 -0.072 0.000 2.974 293 F HA 0.295 4.799 4.527 -0.039 0.000 0.292 293 F C 0.500 176.264 175.800 -0.060 0.000 1.209 293 F CA 0.038 58.003 58.000 -0.058 0.000 1.366 293 F CB 0.056 39.043 39.000 -0.022 0.000 1.033 293 F HN -0.184 nan 8.300 nan 0.000 0.516 294 T N -0.190 114.359 114.554 -0.008 0.000 2.889 294 T HA 0.741 5.068 4.350 -0.039 0.000 0.315 294 T C -0.699 173.934 174.700 -0.113 0.000 1.291 294 T CA -0.647 61.439 62.100 -0.023 0.000 1.028 294 T CB 1.157 70.033 68.868 0.013 0.000 1.235 294 T HN 0.137 nan 8.240 nan 0.000 0.491 295 A N 2.444 125.215 122.820 -0.081 0.000 2.425 295 A HA 0.594 4.891 4.320 -0.039 0.000 0.242 295 A C 0.869 178.368 177.584 -0.142 0.000 1.077 295 A CA 0.091 52.058 52.037 -0.117 0.000 0.781 295 A CB -0.162 18.796 19.000 -0.071 0.000 1.020 295 A HN 1.263 nan 8.150 nan 0.000 0.494 296 S N 1.875 117.443 115.700 -0.219 0.000 2.593 296 S HA 0.439 4.886 4.470 -0.039 0.000 0.269 296 S C 0.111 174.715 174.600 0.006 0.000 1.334 296 S CA -0.563 57.498 58.200 -0.232 0.000 1.015 296 S CB 0.052 62.878 63.200 -0.624 0.000 0.912 296 S HN 0.552 nan 8.310 nan 0.000 0.541 297 L N 2.062 123.434 121.223 0.248 0.000 2.461 297 L HA 0.316 4.633 4.340 -0.039 0.000 0.272 297 L C -2.016 174.972 176.870 0.197 0.000 1.197 297 L CA -1.907 53.061 54.840 0.213 0.000 0.836 297 L CB -0.000 42.185 42.059 0.211 0.000 1.105 297 L HN 0.519 nan 8.230 nan 0.000 0.477 298 P HA 0.087 nan 4.420 nan 0.000 0.272 298 P C -2.112 175.265 177.300 0.128 0.000 1.223 298 P CA -1.151 62.026 63.100 0.128 0.000 0.784 298 P CB 0.148 31.907 31.700 0.098 0.000 0.923 299 P HA -0.211 nan 4.420 nan 0.000 0.216 299 P C 1.747 179.082 177.300 0.059 0.000 1.153 299 P CA 1.771 64.943 63.100 0.119 0.000 0.858 299 P CB -0.139 31.675 31.700 0.190 0.000 0.789 300 S N -1.231 114.512 115.700 0.071 0.000 2.382 300 S HA -0.117 4.330 4.470 -0.039 0.000 0.228 300 S C 1.869 176.475 174.600 0.010 0.000 1.027 300 S CA 1.178 59.402 58.200 0.039 0.000 0.991 300 S CB -1.009 62.215 63.200 0.040 0.000 0.823 300 S HN -0.151 nan 8.310 nan 0.000 0.469 301 V N 1.310 121.239 119.914 0.024 0.000 2.307 301 V HA -0.115 3.982 4.120 -0.039 0.000 0.245 301 V C 2.421 178.498 176.094 -0.028 0.000 1.045 301 V CA 1.785 64.097 62.300 0.020 0.000 1.024 301 V CB -0.694 31.172 31.823 0.071 0.000 0.651 301 V HN 0.411 nan 8.190 nan 0.000 0.449 302 V N 0.341 120.223 119.914 -0.054 0.000 2.407 302 V HA -0.225 3.872 4.120 -0.039 0.000 0.248 302 V C 2.665 178.672 176.094 -0.145 0.000 1.055 302 V CA 1.914 64.127 62.300 -0.144 0.000 1.049 302 V CB -1.147 30.514 31.823 -0.270 0.000 0.662 302 V HN 0.549 nan 8.190 nan 0.000 0.455 303 A N 0.994 123.758 122.820 -0.093 0.000 1.898 303 A HA -0.207 4.090 4.320 -0.039 0.000 0.216 303 A C 2.534 180.067 177.584 -0.085 0.000 1.181 303 A CA 2.432 54.426 52.037 -0.071 0.000 0.620 303 A CB -1.030 17.959 19.000 -0.019 0.000 0.819 303 A HN 0.625 nan 8.150 nan 0.000 0.442 304 T N -1.845 112.659 114.554 -0.084 0.000 2.746 304 T HA 0.014 4.341 4.350 -0.039 0.000 0.267 304 T C 1.959 176.559 174.700 -0.165 0.000 1.039 304 T CA 1.765 63.807 62.100 -0.098 0.000 1.142 304 T CB -0.655 68.166 68.868 -0.078 0.000 0.866 304 T HN 0.559 nan 8.240 nan 0.000 0.444 305 A N 1.720 124.386 122.820 -0.255 0.000 1.877 305 A HA -0.036 4.261 4.320 -0.039 0.000 0.216 305 A C 2.661 180.000 177.584 -0.408 0.000 1.186 305 A CA 2.177 53.916 52.037 -0.498 0.000 0.620 305 A CB -1.506 16.924 19.000 -0.950 0.000 0.822 305 A HN 0.561 nan 8.150 nan 0.000 0.443 306 T N -0.213 114.174 114.554 -0.278 0.000 2.708 306 T HA -0.119 4.208 4.350 -0.039 0.000 0.266 306 T C 2.031 176.656 174.700 -0.124 0.000 1.037 306 T CA 1.964 63.955 62.100 -0.182 0.000 1.146 306 T CB -0.606 68.193 68.868 -0.115 0.000 0.865 306 T HN 0.547 nan 8.240 nan 0.000 0.435 307 T N 1.470 115.963 114.554 -0.101 0.000 2.746 307 T HA -0.114 4.213 4.350 -0.039 0.000 0.267 307 T C 2.331 176.992 174.700 -0.064 0.000 1.039 307 T CA 1.489 63.552 62.100 -0.062 0.000 1.142 307 T CB -0.478 68.362 68.868 -0.045 0.000 0.866 307 T HN 0.361 nan 8.240 nan 0.000 0.444 308 S N 0.621 116.262 115.700 -0.098 0.000 2.356 308 S HA -0.052 4.395 4.470 -0.039 0.000 0.223 308 S C 2.068 176.619 174.600 -0.082 0.000 1.032 308 S CA 0.961 59.111 58.200 -0.084 0.000 1.005 308 S CB -0.521 62.613 63.200 -0.109 0.000 0.867 308 S HN 0.449 nan 8.310 nan 0.000 0.449 309 I N 1.270 121.747 120.570 -0.154 0.000 2.208 309 I HA -0.214 3.933 4.170 -0.039 0.000 0.245 309 I C 2.847 178.974 176.117 0.016 0.000 1.097 309 I CA 1.348 62.551 61.300 -0.161 0.000 1.363 309 I CB -0.331 37.513 38.000 -0.260 0.000 1.051 309 I HN 0.267 nan 8.210 nan 0.000 0.413 310 R N 0.761 121.262 120.500 0.002 0.000 2.081 310 R HA -0.152 4.165 4.340 -0.039 0.000 0.235 310 R C 2.288 178.611 176.300 0.039 0.000 1.131 310 R CA 1.230 57.353 56.100 0.037 0.000 0.960 310 R CB -0.301 30.005 30.300 0.010 0.000 0.856 310 R HN 0.400 nan 8.270 nan 0.000 0.436 311 K N 0.687 121.099 120.400 0.019 0.000 2.097 311 K HA -0.074 4.223 4.320 -0.039 0.000 0.205 311 K C 2.108 178.726 176.600 0.031 0.000 1.050 311 K CA 0.956 57.251 56.287 0.014 0.000 0.938 311 K CB -0.126 32.378 32.500 0.007 0.000 0.718 311 K HN 0.159 nan 8.250 nan 0.000 0.442 312 L N 0.696 121.970 121.223 0.085 0.000 2.265 312 L HA -0.134 4.183 4.340 -0.039 0.000 0.215 312 L C 2.323 179.305 176.870 0.187 0.000 1.117 312 L CA 0.800 55.740 54.840 0.168 0.000 0.782 312 L CB -0.340 41.859 42.059 0.233 0.000 0.914 312 L HN 0.259 nan 8.230 nan 0.000 0.441 313 M N -0.797 118.884 119.600 0.135 0.000 2.279 313 M HA -0.128 4.328 4.480 -0.039 0.000 0.264 313 M C 1.408 177.607 176.300 -0.167 0.000 1.062 313 M CA 1.965 57.220 55.300 -0.075 0.000 1.099 313 M CB -0.401 32.158 32.600 -0.068 0.000 1.394 313 M HN 0.371 nan 8.290 nan 0.000 0.426 314 T N -3.650 110.787 114.554 -0.194 0.000 3.393 314 T HA 0.516 4.843 4.350 -0.039 0.000 0.298 314 T C 0.365 174.743 174.700 -0.537 0.000 1.004 314 T CA -0.318 61.517 62.100 -0.442 0.000 0.956 314 T CB 0.164 68.929 68.868 -0.172 0.000 1.182 314 T HN 0.184 nan 8.240 nan 0.000 0.497 315 A N 1.470 124.100 122.820 -0.317 0.000 3.074 315 A HA 0.287 4.584 4.320 -0.039 0.000 0.251 315 A C 1.414 178.939 177.584 -0.099 0.000 1.695 315 A CA -0.469 51.484 52.037 -0.139 0.000 1.343 315 A CB -0.823 18.171 19.000 -0.010 0.000 1.078 315 A HN 0.636 nan 8.150 nan 0.000 0.644 316 H N 0.433 119.539 119.070 0.059 0.000 2.387 316 H HA -0.130 4.403 4.556 -0.039 0.000 0.299 316 H C 1.434 176.800 175.328 0.063 0.000 1.090 316 H CA 1.993 58.076 56.048 0.059 0.000 1.332 316 H CB 0.050 29.833 29.762 0.035 0.000 1.386 316 H HN 0.680 nan 8.280 nan 0.000 0.516 317 E N 1.201 121.494 120.200 0.156 0.000 2.047 317 E HA -0.084 4.243 4.350 -0.039 0.000 0.191 317 E C 2.280 178.932 176.600 0.086 0.000 0.987 317 E CA 0.789 57.252 56.400 0.106 0.000 0.799 317 E CB -0.002 29.745 29.700 0.078 0.000 0.752 317 E HN 0.346 nan 8.360 nan 0.000 0.449 318 K N 0.355 120.797 120.400 0.070 0.000 2.032 318 K HA -0.153 4.143 4.320 -0.039 0.000 0.209 318 K C 2.286 178.921 176.600 0.060 0.000 1.048 318 K CA 1.389 57.708 56.287 0.053 0.000 0.927 318 K CB -0.138 32.389 32.500 0.046 0.000 0.712 318 K HN -0.026 nan 8.250 nan 0.000 0.441 319 R N 1.241 121.808 120.500 0.111 0.000 2.091 319 R HA -0.224 4.093 4.340 -0.039 0.000 0.238 319 R C 2.133 178.565 176.300 0.220 0.000 1.136 319 R CA 1.946 58.153 56.100 0.179 0.000 0.959 319 R CB -0.090 30.369 30.300 0.264 0.000 0.856 319 R HN 0.086 nan 8.270 nan 0.000 0.437 320 E N 0.447 120.756 120.200 0.182 0.000 2.058 320 E HA -0.186 4.141 4.350 -0.039 0.000 0.194 320 E C 2.026 178.708 176.600 0.136 0.000 0.997 320 E CA 1.750 58.248 56.400 0.164 0.000 0.801 320 E CB 0.010 29.778 29.700 0.114 0.000 0.746 320 E HN 0.317 nan 8.360 nan 0.000 0.450 321 R N -0.351 120.201 120.500 0.087 0.000 2.081 321 R HA -0.119 4.198 4.340 -0.039 0.000 0.235 321 R C 2.447 178.765 176.300 0.031 0.000 1.131 321 R CA 1.211 57.347 56.100 0.060 0.000 0.960 321 R CB -0.600 29.726 30.300 0.044 0.000 0.856 321 R HN 0.226 nan 8.270 nan 0.000 0.436 322 L N 0.071 121.273 121.223 -0.035 0.000 1.989 322 L HA -0.165 4.151 4.340 -0.039 0.000 0.211 322 L C 1.754 178.503 176.870 -0.202 0.000 1.071 322 L CA 1.801 56.525 54.840 -0.193 0.000 0.749 322 L CB -0.600 41.196 42.059 -0.438 0.000 0.890 322 L HN 0.177 nan 8.230 nan 0.000 0.431 323 W N -0.629 120.629 121.300 -0.070 0.000 2.388 323 W HA -0.125 4.512 4.660 -0.039 0.000 0.294 323 W C 2.783 179.282 176.519 -0.032 0.000 1.212 323 W CA 1.264 58.573 57.345 -0.061 0.000 1.271 323 W CB -0.463 28.958 29.460 -0.066 0.000 1.126 323 W HN 0.072 nan 8.180 nan 0.000 0.535 324 S N 0.442 116.263 115.700 0.202 0.000 2.359 324 S HA -0.217 4.229 4.470 -0.039 0.000 0.224 324 S C 1.540 176.193 174.600 0.087 0.000 1.035 324 S CA 1.584 59.858 58.200 0.123 0.000 1.018 324 S CB -0.581 62.673 63.200 0.089 0.000 0.876 324 S HN 0.286 nan 8.310 nan 0.000 0.448 325 N N 1.883 120.620 118.700 0.061 0.000 2.120 325 N HA 0.002 4.718 4.740 -0.039 0.000 0.188 325 N C 1.841 177.365 175.510 0.024 0.000 1.024 325 N CA 1.324 54.395 53.050 0.035 0.000 0.852 325 N CB -0.714 37.797 38.487 0.039 0.000 1.003 325 N HN 0.415 nan 8.380 nan 0.000 0.424 326 A N 1.592 124.423 122.820 0.020 0.000 1.877 326 A HA -0.098 4.199 4.320 -0.039 0.000 0.216 326 A C 2.250 179.897 177.584 0.105 0.000 1.186 326 A CA 1.174 53.230 52.037 0.030 0.000 0.620 326 A CB -0.409 18.562 19.000 -0.048 0.000 0.822 326 A HN 0.229 nan 8.150 nan 0.000 0.443 327 R N -0.564 120.018 120.500 0.136 0.000 2.096 327 R HA -0.056 4.261 4.340 -0.039 0.000 0.235 327 R C 2.472 178.835 176.300 0.105 0.000 1.127 327 R CA 1.112 57.287 56.100 0.125 0.000 0.968 327 R CB -0.464 29.904 30.300 0.113 0.000 0.861 327 R HN 0.518 nan 8.270 nan 0.000 0.440 328 A N 1.315 124.181 122.820 0.076 0.000 1.902 328 A HA -0.165 4.132 4.320 -0.039 0.000 0.217 328 A C 2.088 179.694 177.584 0.036 0.000 1.181 328 A CA 1.101 53.169 52.037 0.051 0.000 0.623 328 A CB -0.432 18.588 19.000 0.035 0.000 0.818 328 A HN 0.226 nan 8.150 nan 0.000 0.443 329 L N -1.049 120.186 121.223 0.020 0.000 2.027 329 L HA -0.144 4.173 4.340 -0.039 0.000 0.206 329 L C 2.434 179.288 176.870 -0.026 0.000 1.074 329 L CA 2.551 57.367 54.840 -0.040 0.000 0.745 329 L CB -0.781 41.231 42.059 -0.079 0.000 0.898 329 L HN 0.612 nan 8.230 nan 0.000 0.433 330 H N -0.503 118.541 119.070 -0.043 0.000 2.290 330 H HA -0.124 4.409 4.556 -0.039 0.000 0.298 330 H C 1.923 177.250 175.328 -0.003 0.000 1.087 330 H CA 1.913 57.948 56.048 -0.021 0.000 1.291 330 H CB -0.356 29.424 29.762 0.030 0.000 1.369 330 H HN 0.468 nan 8.280 nan 0.000 0.492 331 G N -0.557 108.374 108.800 0.219 0.000 2.418 331 G HA2 -0.231 3.706 3.960 -0.039 0.000 0.217 331 G HA3 -0.231 3.706 3.960 -0.039 0.000 0.217 331 G C 1.969 176.910 174.900 0.069 0.000 1.158 331 G CA 0.797 45.988 45.100 0.151 0.000 0.771 331 G HN 0.552 nan 8.290 nan 0.000 0.545 332 G N 0.751 109.575 108.800 0.039 0.000 2.402 332 G HA2 -0.099 3.838 3.960 -0.039 0.000 0.216 332 G HA3 -0.099 3.838 3.960 -0.039 0.000 0.216 332 G C 1.803 176.720 174.900 0.028 0.000 1.162 332 G CA 0.652 45.768 45.100 0.026 0.000 0.777 332 G HN 0.417 nan 8.290 nan 0.000 0.539 333 L N 0.034 121.235 121.223 -0.037 0.000 2.056 333 L HA -0.000 4.317 4.340 -0.039 0.000 0.207 333 L C 2.794 179.727 176.870 0.105 0.000 1.078 333 L CA 1.376 56.217 54.840 0.002 0.000 0.749 333 L CB -0.326 41.556 42.059 -0.295 0.000 0.901 333 L HN 0.203 nan 8.230 nan 0.000 0.433 334 K N 0.496 120.894 120.400 -0.004 0.000 2.063 334 K HA -0.209 4.088 4.320 -0.039 0.000 0.208 334 K C 2.113 178.740 176.600 0.045 0.000 1.048 334 K CA 1.482 57.778 56.287 0.015 0.000 0.928 334 K CB -0.094 32.409 32.500 0.004 0.000 0.713 334 K HN 0.276 nan 8.250 nan 0.000 0.442 335 A N 0.796 123.646 122.820 0.049 0.000 1.969 335 A HA -0.121 4.176 4.320 -0.039 0.000 0.218 335 A C 2.012 179.614 177.584 0.030 0.000 1.169 335 A CA 1.394 53.455 52.037 0.040 0.000 0.635 335 A CB -0.379 18.646 19.000 0.042 0.000 0.810 335 A HN 0.359 nan 8.150 nan 0.000 0.445 336 M N -1.565 118.067 119.600 0.053 0.000 2.557 336 M HA 0.063 4.520 4.480 -0.039 0.000 0.259 336 M C 1.378 177.613 176.300 -0.108 0.000 1.086 336 M CA 1.066 56.375 55.300 0.014 0.000 1.096 336 M CB 0.099 32.773 32.600 0.122 0.000 1.424 336 M HN 0.669 nan 8.290 nan 0.000 0.488 337 G N -0.131 108.626 108.800 -0.073 0.000 2.148 337 G HA2 -0.216 3.721 3.960 -0.039 0.000 0.203 337 G HA3 -0.216 3.721 3.960 -0.039 0.000 0.203 337 G C -0.131 174.666 174.900 -0.172 0.000 0.993 337 G CA -0.716 44.311 45.100 -0.122 0.000 0.661 337 G HN 0.303 nan 8.290 nan 0.000 0.518 338 F N 0.979 120.926 119.950 -0.005 0.000 2.471 338 F HA 0.470 4.973 4.527 -0.040 0.000 0.353 338 F C 1.322 177.111 175.800 -0.018 0.000 1.113 338 F CA -0.252 57.746 58.000 -0.003 0.000 1.262 338 F CB 0.685 39.667 39.000 -0.029 0.000 1.146 338 F HN 0.051 nan 8.300 nan 0.000 0.578 339 R N 4.491 125.115 120.500 0.206 0.000 2.216 339 R HA 0.407 4.724 4.340 -0.039 0.000 0.332 339 R C -1.121 175.240 176.300 0.101 0.000 1.056 339 R CA -0.278 55.895 56.100 0.121 0.000 0.901 339 R CB 0.089 30.456 30.300 0.111 0.000 1.039 339 R HN 0.683 nan 8.270 nan 0.000 0.456 340 L N 2.702 123.949 121.223 0.040 0.000 2.352 340 L HA 0.380 4.697 4.340 -0.039 0.000 0.269 340 L C 1.682 178.584 176.870 0.053 0.000 1.034 340 L CA -0.633 54.202 54.840 -0.008 0.000 0.806 340 L CB 1.563 43.518 42.059 -0.174 0.000 1.244 340 L HN 0.825 nan 8.230 nan 0.000 0.447 341 G N -0.046 108.797 108.800 0.072 0.000 2.534 341 G HA2 -0.037 3.900 3.960 -0.039 0.000 0.217 341 G HA3 -0.037 3.900 3.960 -0.039 0.000 0.217 341 G C 0.489 175.478 174.900 0.148 0.000 1.128 341 G CA 0.738 45.903 45.100 0.108 0.000 0.784 341 G HN 0.635 nan 8.290 nan 0.000 0.542 342 T N -3.577 111.095 114.554 0.197 0.000 2.912 342 T HA 0.507 4.834 4.350 -0.039 0.000 0.299 342 T C 0.308 175.190 174.700 0.303 0.000 1.052 342 T CA -0.721 61.529 62.100 0.250 0.000 0.996 342 T CB 2.577 71.617 68.868 0.288 0.000 1.070 342 T HN -0.155 nan 8.240 nan 0.000 0.465 343 E N 1.503 121.831 120.200 0.214 0.000 2.107 343 E HA 0.042 4.369 4.350 -0.039 0.000 0.191 343 E C 1.233 177.971 176.600 0.229 0.000 0.982 343 E CA 1.325 57.846 56.400 0.201 0.000 0.809 343 E CB -0.025 29.750 29.700 0.124 0.000 0.756 343 E HN 0.921 nan 8.360 nan 0.000 0.459 344 T N -2.689 111.924 114.554 0.098 0.000 2.930 344 T HA 0.303 4.630 4.350 -0.039 0.000 0.290 344 T C -0.013 174.439 174.700 -0.413 0.000 1.052 344 T CA -0.945 61.090 62.100 -0.109 0.000 1.017 344 T CB 1.905 70.749 68.868 -0.039 0.000 1.137 344 T HN 0.047 nan 8.240 nan 0.000 0.511 345 C N 2.603 121.535 119.300 -0.612 0.000 2.383 345 C HA 0.373 4.810 4.460 -0.039 0.000 0.350 345 C C 0.513 175.519 174.990 0.026 0.000 1.173 345 C CA -0.254 58.489 59.018 -0.459 0.000 1.645 345 C CB -2.114 25.460 27.740 -0.276 0.000 2.221 345 C HN 0.844 nan 8.230 nan 0.000 0.528 346 D N 2.264 122.750 120.400 0.144 0.000 2.407 346 D HA 0.138 4.755 4.640 -0.039 0.000 0.208 346 D C 0.848 177.485 176.300 0.561 0.000 1.083 346 D CA 0.691 54.864 54.000 0.288 0.000 0.844 346 D CB 0.601 41.523 40.800 0.204 0.000 0.967 346 D HN 0.727 nan 8.370 nan 0.000 0.506 347 S N -1.170 114.812 115.700 0.469 0.000 2.757 347 S HA 0.610 5.057 4.470 -0.039 0.000 0.285 347 S C 0.006 174.621 174.600 0.025 0.000 1.196 347 S CA -0.337 58.110 58.200 0.412 0.000 0.856 347 S CB 1.337 64.766 63.200 0.382 0.000 1.212 347 S HN -0.132 nan 8.310 nan 0.000 0.516 348 A N -0.047 122.736 122.820 -0.061 0.000 2.337 348 A HA 0.541 4.838 4.320 -0.039 0.000 0.227 348 A C 0.229 177.913 177.584 0.166 0.000 1.259 348 A CA -0.166 51.790 52.037 -0.136 0.000 0.870 348 A CB -0.876 17.866 19.000 -0.431 0.000 0.927 348 A HN 0.628 nan 8.150 nan 0.000 0.497 349 I N 0.750 121.447 120.570 0.212 0.000 2.362 349 I HA 0.308 4.454 4.170 -0.039 0.000 0.289 349 I C -0.990 175.232 176.117 0.176 0.000 0.994 349 I CA -0.672 60.763 61.300 0.226 0.000 1.158 349 I CB 2.104 40.248 38.000 0.239 0.000 1.315 349 I HN -0.152 nan 8.210 nan 0.000 0.451 350 V N 5.979 125.971 119.914 0.129 0.000 2.378 350 V HA 0.610 4.707 4.120 -0.039 0.000 0.288 350 V C 0.225 176.343 176.094 0.040 0.000 1.016 350 V CA -0.566 61.793 62.300 0.099 0.000 0.840 350 V CB 1.429 33.270 31.823 0.031 0.000 0.994 350 V HN 0.803 nan 8.190 nan 0.000 0.431 351 A N 5.146 127.998 122.820 0.053 0.000 2.271 351 A HA 0.790 5.087 4.320 -0.039 0.000 0.317 351 A C -0.522 177.068 177.584 0.010 0.000 1.245 351 A CA -0.479 51.585 52.037 0.046 0.000 0.857 351 A CB 1.128 20.174 19.000 0.078 0.000 1.175 351 A HN 0.638 nan 8.150 nan 0.000 0.512 352 V N 4.378 124.299 119.914 0.011 0.000 2.407 352 V HA 0.311 4.408 4.120 -0.039 0.000 0.278 352 V C 0.184 176.342 176.094 0.107 0.000 1.037 352 V CA 0.007 62.324 62.300 0.027 0.000 0.900 352 V CB 1.077 32.889 31.823 -0.020 0.000 0.983 352 V HN 0.929 nan 8.190 nan 0.000 0.459 353 M N 6.292 125.971 119.600 0.130 0.000 2.157 353 M HA 0.545 5.002 4.480 -0.039 0.000 0.354 353 M C -0.772 175.642 176.300 0.189 0.000 1.170 353 M CA -0.103 55.286 55.300 0.149 0.000 1.060 353 M CB 1.243 33.916 32.600 0.122 0.000 1.615 353 M HN 0.421 nan 8.290 nan 0.000 0.460 354 L N 1.372 122.724 121.223 0.215 0.000 2.304 354 L HA 0.391 4.708 4.340 -0.039 0.000 0.268 354 L C 1.244 178.231 176.870 0.197 0.000 1.010 354 L CA -0.450 54.508 54.840 0.196 0.000 0.813 354 L CB 1.676 43.839 42.059 0.173 0.000 1.315 354 L HN 0.736 nan 8.230 nan 0.000 0.445 355 E N -0.120 120.138 120.200 0.096 0.000 2.158 355 E HA -0.087 4.240 4.350 -0.039 0.000 0.191 355 E C -0.770 175.795 176.600 -0.058 0.000 0.982 355 E CA 0.886 57.323 56.400 0.061 0.000 0.823 355 E CB 0.470 30.184 29.700 0.023 0.000 0.766 355 E HN 0.767 nan 8.360 nan 0.000 0.468 356 D N -2.843 117.350 120.400 -0.345 0.000 2.692 356 D HA -0.020 4.597 4.640 -0.039 0.000 0.290 356 D C 0.313 175.913 176.300 -1.167 0.000 1.281 356 D CA -0.639 52.821 54.000 -0.899 0.000 0.804 356 D CB 0.434 40.989 40.800 -0.408 0.000 1.331 356 D HN -0.172 nan 8.370 nan 0.000 0.432 357 Q N 0.038 119.060 119.800 -1.297 0.000 2.045 357 Q HA -0.261 4.055 4.340 -0.039 0.000 0.206 357 Q C 1.666 177.512 176.000 -0.256 0.000 0.991 357 Q CA 2.541 57.988 55.803 -0.594 0.000 0.851 357 Q CB -0.051 28.551 28.738 -0.227 0.000 0.911 357 Q HN 0.654 nan 8.270 nan 0.000 0.418 358 E N -0.575 119.500 120.200 -0.208 0.000 2.072 358 E HA -0.272 4.055 4.350 -0.039 0.000 0.191 358 E C 2.082 178.643 176.600 -0.066 0.000 0.985 358 E CA 1.180 57.523 56.400 -0.096 0.000 0.801 358 E CB -0.132 29.523 29.700 -0.075 0.000 0.750 358 E HN 0.537 nan 8.360 nan 0.000 0.452 359 Q N -0.028 119.715 119.800 -0.095 0.000 2.084 359 Q HA -0.203 4.114 4.340 -0.039 0.000 0.202 359 Q C 2.082 178.091 176.000 0.014 0.000 0.978 359 Q CA 1.551 57.335 55.803 -0.033 0.000 0.844 359 Q CB -0.203 28.514 28.738 -0.036 0.000 0.898 359 Q HN 0.360 nan 8.270 nan 0.000 0.426 360 A N 0.756 123.571 122.820 -0.009 0.000 1.883 360 A HA -0.167 4.129 4.320 -0.039 0.000 0.217 360 A C 2.274 179.919 177.584 0.101 0.000 1.186 360 A CA 1.878 53.956 52.037 0.068 0.000 0.624 360 A CB -1.053 18.000 19.000 0.089 0.000 0.822 360 A HN 0.562 nan 8.150 nan 0.000 0.444 361 A N -0.803 122.053 122.820 0.060 0.000 1.898 361 A HA -0.086 4.211 4.320 -0.039 0.000 0.216 361 A C 2.272 179.965 177.584 0.180 0.000 1.181 361 A CA 1.781 53.891 52.037 0.121 0.000 0.620 361 A CB -0.521 18.513 19.000 0.057 0.000 0.819 361 A HN 0.534 nan 8.150 nan 0.000 0.442 362 M N -2.035 117.623 119.600 0.097 0.000 2.117 362 M HA -0.137 4.320 4.480 -0.039 0.000 0.262 362 M C 2.385 178.727 176.300 0.071 0.000 1.065 362 M CA 1.970 57.313 55.300 0.073 0.000 1.114 362 M CB -0.320 32.302 32.600 0.037 0.000 1.361 362 M HN 0.515 nan 8.290 nan 0.000 0.408 363 M N -0.276 119.377 119.600 0.088 0.000 2.086 363 M HA -0.194 4.263 4.480 -0.039 0.000 0.261 363 M C 1.856 178.185 176.300 0.048 0.000 1.067 363 M CA 1.926 57.264 55.300 0.063 0.000 1.116 363 M CB -0.691 31.970 32.600 0.102 0.000 1.348 363 M HN 0.409 nan 8.290 nan 0.000 0.407 364 W N 0.636 121.898 121.300 -0.063 0.000 2.338 364 W HA -0.260 4.385 4.660 -0.026 0.000 0.304 364 W C 2.359 178.840 176.519 -0.064 0.000 1.212 364 W CA 2.355 59.659 57.345 -0.068 0.000 1.264 364 W CB -0.647 28.792 29.460 -0.035 0.000 1.142 364 W HN 0.378 nan 8.180 nan 0.000 0.512 365 Q N 0.620 120.433 119.800 0.022 0.000 2.084 365 Q HA -0.113 4.204 4.340 -0.039 0.000 0.202 365 Q C 2.299 178.166 176.000 -0.220 0.000 0.978 365 Q CA 2.666 58.358 55.803 -0.185 0.000 0.844 365 Q CB -0.924 27.826 28.738 0.020 0.000 0.898 365 Q HN 0.272 nan 8.270 nan 0.000 0.426 366 A N 0.095 122.837 122.820 -0.131 0.000 1.902 366 A HA -0.154 4.143 4.320 -0.039 0.000 0.217 366 A C 2.111 179.578 177.584 -0.195 0.000 1.181 366 A CA 1.465 53.423 52.037 -0.131 0.000 0.623 366 A CB -0.819 18.133 19.000 -0.080 0.000 0.818 366 A HN 0.452 nan 8.150 nan 0.000 0.443 367 L N -1.327 119.738 121.223 -0.262 0.000 2.017 367 L HA -0.189 4.128 4.340 -0.039 0.000 0.208 367 L C 2.579 179.263 176.870 -0.310 0.000 1.073 367 L CA 1.280 55.927 54.840 -0.320 0.000 0.745 367 L CB -0.562 41.241 42.059 -0.426 0.000 0.894 367 L HN 0.428 nan 8.230 nan 0.000 0.432 368 L N 0.031 120.994 121.223 -0.433 0.000 2.012 368 L HA -0.257 4.060 4.340 -0.039 0.000 0.210 368 L C 2.089 178.788 176.870 -0.285 0.000 1.073 368 L CA 1.921 56.501 54.840 -0.433 0.000 0.748 368 L CB -0.660 40.961 42.059 -0.730 0.000 0.891 368 L HN 0.227 nan 8.230 nan 0.000 0.431 369 D N -0.671 119.578 120.400 -0.252 0.000 2.178 369 D HA -0.115 4.502 4.640 -0.039 0.000 0.201 369 D C 1.992 178.213 176.300 -0.131 0.000 0.980 369 D CA 1.363 55.262 54.000 -0.168 0.000 0.842 369 D CB -0.372 40.347 40.800 -0.135 0.000 0.948 369 D HN 0.514 nan 8.370 nan 0.000 0.472 370 G N -0.917 107.800 108.800 -0.138 0.000 2.920 370 G HA2 0.272 4.209 3.960 -0.039 0.000 0.208 370 G HA3 0.272 4.209 3.960 -0.039 0.000 0.208 370 G C 1.056 175.900 174.900 -0.093 0.000 1.159 370 G CA 0.430 45.468 45.100 -0.104 0.000 0.784 370 G HN 0.457 nan 8.290 nan 0.000 0.535 371 G N -1.242 107.493 108.800 -0.109 0.000 2.145 371 G HA2 -0.018 3.919 3.960 -0.039 0.000 0.176 371 G HA3 -0.018 3.919 3.960 -0.039 0.000 0.176 371 G C -0.411 174.451 174.900 -0.064 0.000 1.013 371 G CA 0.044 45.096 45.100 -0.079 0.000 0.689 371 G HN 0.897 nan 8.290 nan 0.000 0.506 372 L N 0.357 121.524 121.223 -0.094 0.000 2.438 372 L HA 0.806 5.123 4.340 -0.039 0.000 0.270 372 L C -1.245 175.602 176.870 -0.039 0.000 0.972 372 L CA -1.838 52.967 54.840 -0.057 0.000 0.831 372 L CB 1.552 43.551 42.059 -0.100 0.000 1.273 372 L HN 0.246 nan 8.230 nan 0.000 0.405 373 Y N 6.067 126.299 120.300 -0.114 0.000 2.342 373 Y HA 0.679 5.205 4.550 -0.040 0.000 0.338 373 Y C -0.760 175.139 175.900 -0.001 0.000 0.965 373 Y CA -1.013 57.027 58.100 -0.100 0.000 1.159 373 Y CB 1.108 39.536 38.460 -0.053 0.000 1.157 373 Y HN 0.503 nan 8.280 nan 0.000 0.486 374 V N 3.636 123.525 119.914 -0.042 0.000 3.113 374 V HA 0.552 4.649 4.120 -0.039 0.000 0.316 374 V C -0.460 175.612 176.094 -0.036 0.000 1.125 374 V CA -1.287 60.960 62.300 -0.089 0.000 1.026 374 V CB 1.958 33.837 31.823 0.094 0.000 1.080 374 V HN 0.832 nan 8.190 nan 0.000 0.444 375 N N 1.946 120.591 118.700 -0.093 0.000 2.488 375 N HA 0.320 5.037 4.740 -0.039 0.000 0.274 375 N C -0.819 174.678 175.510 -0.022 0.000 1.111 375 N CA -0.421 52.584 53.050 -0.075 0.000 0.974 375 N CB 1.308 39.723 38.487 -0.120 0.000 1.089 375 N HN 0.928 nan 8.380 nan 0.000 0.465 376 M N 3.652 123.128 119.600 -0.207 0.000 2.205 376 M HA 0.459 4.916 4.480 -0.039 0.000 0.344 376 M C -1.304 174.863 176.300 -0.222 0.000 1.085 376 M CA -0.533 54.585 55.300 -0.303 0.000 1.001 376 M CB 1.222 33.356 32.600 -0.777 0.000 1.626 376 M HN 0.571 nan 8.290 nan 0.000 0.442 377 A N 6.366 129.132 122.820 -0.090 0.000 2.311 377 A HA 0.827 5.123 4.320 -0.039 0.000 0.306 377 A C -0.943 176.630 177.584 -0.018 0.000 1.189 377 A CA -0.727 51.287 52.037 -0.039 0.000 0.791 377 A CB 0.950 19.947 19.000 -0.005 0.000 1.172 377 A HN 0.991 nan 8.150 nan 0.000 0.481 378 R N 1.854 122.352 120.500 -0.002 0.000 2.855 378 R HA 0.561 4.878 4.340 -0.039 0.000 0.266 378 R C -3.028 173.256 176.300 -0.026 0.000 1.034 378 R CA -2.140 53.969 56.100 0.015 0.000 0.944 378 R CB 1.576 31.971 30.300 0.159 0.000 1.219 378 R HN 0.365 nan 8.270 nan 0.000 0.474 379 P HA 0.030 nan 4.420 nan 0.000 0.269 379 P C -1.921 175.383 177.300 0.007 0.000 1.209 379 P CA -0.679 62.378 63.100 -0.071 0.000 0.776 379 P CB 0.321 31.964 31.700 -0.096 0.000 0.876 380 P HA 0.159 nan 4.420 nan 0.000 0.258 380 P C 0.584 177.851 177.300 -0.055 0.000 1.416 380 P CA 0.149 63.220 63.100 -0.049 0.000 0.927 380 P CB 0.014 31.684 31.700 -0.050 0.000 1.444 381 A N 0.494 123.297 122.820 -0.029 0.000 1.929 381 A HA 0.039 4.336 4.320 -0.039 0.000 0.216 381 A C 1.351 178.904 177.584 -0.053 0.000 1.176 381 A CA 1.447 53.470 52.037 -0.023 0.000 0.628 381 A CB -1.042 17.977 19.000 0.032 0.000 0.816 381 A HN 0.397 nan 8.150 nan 0.000 0.444 382 T N -2.775 111.729 114.554 -0.082 0.000 2.952 382 T HA 0.586 4.913 4.350 -0.039 0.000 0.286 382 T C -3.062 171.544 174.700 -0.157 0.000 1.024 382 T CA -2.418 59.608 62.100 -0.123 0.000 1.029 382 T CB 1.599 70.373 68.868 -0.157 0.000 1.094 382 T HN 0.037 nan 8.240 nan 0.000 0.515 383 P HA 0.261 nan 4.420 nan 0.000 0.269 383 P C -0.081 177.095 177.300 -0.208 0.000 1.209 383 P CA -0.271 62.734 63.100 -0.159 0.000 0.776 383 P CB -0.004 31.612 31.700 -0.141 0.000 0.876 384 A N 2.391 125.116 122.820 -0.158 0.000 2.584 384 A HA 0.331 4.628 4.320 -0.039 0.000 0.239 384 A C 1.575 179.050 177.584 -0.181 0.000 1.043 384 A CA 0.977 52.923 52.037 -0.153 0.000 0.756 384 A CB -1.528 17.433 19.000 -0.065 0.000 0.963 384 A HN 0.937 nan 8.150 nan 0.000 0.511 385 G N 1.865 110.507 108.800 -0.263 0.000 2.195 385 G HA2 -0.181 3.756 3.960 -0.039 0.000 0.246 385 G HA3 -0.181 3.756 3.960 -0.039 0.000 0.246 385 G C 0.356 175.043 174.900 -0.354 0.000 0.984 385 G CA 0.510 45.527 45.100 -0.137 0.000 0.633 385 G HN 1.344 nan 8.290 nan 0.000 0.525 386 T N 1.056 115.201 114.554 -0.681 0.000 2.770 386 T HA 0.647 4.974 4.350 -0.039 0.000 0.283 386 T C -0.960 173.262 174.700 -0.797 0.000 0.988 386 T CA -0.127 61.682 62.100 -0.485 0.000 0.957 386 T CB 0.884 69.604 68.868 -0.246 0.000 0.930 386 T HN 0.268 nan 8.240 nan 0.000 0.443 387 F N 3.437 123.399 119.950 0.021 0.000 2.553 387 F HA 0.554 5.065 4.527 -0.027 0.000 0.335 387 F C -0.329 175.488 175.800 0.029 0.000 1.148 387 F CA -1.023 56.987 58.000 0.017 0.000 0.963 387 F CB 1.060 40.073 39.000 0.021 0.000 1.217 387 F HN 0.200 nan 8.300 nan 0.000 0.441 388 L N 4.177 125.482 121.223 0.136 0.000 2.354 388 L HA 0.635 4.952 4.340 -0.039 0.000 0.269 388 L C -0.848 176.079 176.870 0.096 0.000 1.005 388 L CA -0.974 53.927 54.840 0.103 0.000 0.819 388 L CB 2.495 44.588 42.059 0.057 0.000 1.311 388 L HN 0.494 nan 8.230 nan 0.000 0.423 389 L N 3.102 124.398 121.223 0.120 0.000 2.280 389 L HA 0.526 4.842 4.340 -0.039 0.000 0.287 389 L C -0.314 176.623 176.870 0.113 0.000 1.023 389 L CA -0.468 54.457 54.840 0.141 0.000 0.819 389 L CB 1.293 43.483 42.059 0.218 0.000 1.212 389 L HN 0.536 nan 8.230 nan 0.000 0.420 390 R N 2.431 122.980 120.500 0.081 0.000 2.295 390 R HA 0.477 4.794 4.340 -0.039 0.000 0.324 390 R C -1.158 175.169 176.300 0.045 0.000 0.968 390 R CA -0.541 55.597 56.100 0.063 0.000 0.837 390 R CB 1.536 31.873 30.300 0.061 0.000 1.133 390 R HN 0.561 nan 8.270 nan 0.000 0.450 391 C N 2.420 121.749 119.300 0.048 0.000 2.273 391 C HA 0.407 4.844 4.460 -0.039 0.000 0.328 391 C C 0.325 175.349 174.990 0.058 0.000 1.275 391 C CA -0.843 58.194 59.018 0.031 0.000 1.704 391 C CB 0.549 28.287 27.740 -0.003 0.000 2.326 391 C HN 0.803 nan 8.230 nan 0.000 0.517 392 S N 4.280 120.007 115.700 0.044 0.000 2.474 392 S HA 0.620 5.066 4.470 -0.039 0.000 0.321 392 S C -0.425 174.261 174.600 0.143 0.000 1.080 392 S CA -0.578 57.702 58.200 0.133 0.000 1.106 392 S CB 0.531 63.766 63.200 0.057 0.000 0.984 392 S HN 0.532 nan 8.310 nan 0.000 0.464 393 I N 1.973 122.653 120.570 0.184 0.000 2.720 393 I HA 0.275 4.421 4.170 -0.039 0.000 0.287 393 I C 0.555 176.797 176.117 0.208 0.000 1.090 393 I CA -0.616 60.791 61.300 0.177 0.000 1.384 393 I CB 1.146 39.172 38.000 0.043 0.000 1.420 393 I HN 0.818 nan 8.210 nan 0.000 0.575 394 C N 3.846 123.313 119.300 0.278 0.000 2.507 394 C HA 0.648 5.085 4.460 -0.039 0.000 0.319 394 C C 1.553 176.539 174.990 -0.006 0.000 1.208 394 C CA -0.356 58.670 59.018 0.015 0.000 1.619 394 C CB 0.951 28.516 27.740 -0.292 0.000 2.230 394 C HN 0.966 nan 8.230 nan 0.000 0.492 395 A N 2.575 125.364 122.820 -0.052 0.000 2.076 395 A HA -0.085 4.212 4.320 -0.039 0.000 0.220 395 A C 1.683 179.255 177.584 -0.020 0.000 1.160 395 A CA 1.722 53.735 52.037 -0.040 0.000 0.653 395 A CB -0.220 18.760 19.000 -0.032 0.000 0.801 395 A HN 0.911 nan 8.150 nan 0.000 0.455 396 E N -0.387 119.773 120.200 -0.067 0.000 2.474 396 E HA 0.076 4.403 4.350 -0.039 0.000 0.195 396 E C -0.474 176.077 176.600 -0.082 0.000 1.039 396 E CA -0.125 56.235 56.400 -0.067 0.000 0.881 396 E CB -0.279 29.377 29.700 -0.072 0.000 0.970 396 E HN 0.795 nan 8.360 nan 0.000 0.486 397 H N 0.969 120.040 119.070 0.001 0.000 2.897 397 H HA 0.054 4.587 4.556 -0.039 0.000 0.347 397 H C 0.877 176.207 175.328 0.004 0.000 1.068 397 H CA 0.605 56.654 56.048 0.001 0.000 1.426 397 H CB 0.675 30.437 29.762 0.000 0.000 1.410 397 H HN -0.057 nan 8.280 nan 0.000 0.597 398 T N 0.547 115.188 114.554 0.145 0.000 2.902 398 T HA 0.149 4.475 4.350 -0.039 0.000 0.280 398 T C -1.791 172.951 174.700 0.070 0.000 0.992 398 T CA -2.126 60.023 62.100 0.082 0.000 1.015 398 T CB 1.508 70.409 68.868 0.055 0.000 1.044 398 T HN 0.304 nan 8.240 nan 0.000 0.520 399 P HA -0.033 nan 4.420 nan 0.000 0.216 399 P C 1.622 178.940 177.300 0.030 0.000 1.150 399 P CA 1.399 64.522 63.100 0.037 0.000 0.837 399 P CB -0.268 31.452 31.700 0.033 0.000 0.786 400 A N -0.390 122.449 122.820 0.032 0.000 1.902 400 A HA -0.262 4.035 4.320 -0.039 0.000 0.217 400 A C 2.264 179.864 177.584 0.028 0.000 1.181 400 A CA 1.581 53.634 52.037 0.027 0.000 0.623 400 A CB -1.292 17.723 19.000 0.025 0.000 0.818 400 A HN 0.185 nan 8.150 nan 0.000 0.443 401 Q N -0.718 119.105 119.800 0.039 0.000 2.084 401 Q HA -0.126 4.191 4.340 -0.039 0.000 0.202 401 Q C 1.979 177.977 176.000 -0.002 0.000 0.978 401 Q CA 1.284 57.111 55.803 0.039 0.000 0.844 401 Q CB -0.237 28.561 28.738 0.100 0.000 0.898 401 Q HN 0.609 nan 8.270 nan 0.000 0.426 402 I N 0.830 121.390 120.570 -0.016 0.000 2.315 402 I HA -0.245 3.902 4.170 -0.039 0.000 0.248 402 I C 2.132 178.243 176.117 -0.010 0.000 1.117 402 I CA 1.476 62.748 61.300 -0.047 0.000 1.404 402 I CB -1.025 36.950 38.000 -0.042 0.000 1.071 402 I HN 0.317 nan 8.210 nan 0.000 0.419 403 Q N 0.104 119.910 119.800 0.009 0.000 2.084 403 Q HA -0.164 4.152 4.340 -0.039 0.000 0.202 403 Q C 2.210 178.228 176.000 0.030 0.000 0.978 403 Q CA 2.141 57.957 55.803 0.021 0.000 0.844 403 Q CB -0.250 28.502 28.738 0.023 0.000 0.898 403 Q HN 0.449 nan 8.270 nan 0.000 0.426 404 T N 0.529 115.099 114.554 0.025 0.000 2.684 404 T HA -0.145 4.182 4.350 -0.039 0.000 0.267 404 T C 2.001 176.727 174.700 0.043 0.000 1.036 404 T CA 1.369 63.486 62.100 0.029 0.000 1.148 404 T CB -0.297 68.584 68.868 0.021 0.000 0.863 404 T HN 0.055 nan 8.240 nan 0.000 0.436 405 V N 1.481 121.420 119.914 0.042 0.000 2.287 405 V HA -0.164 3.933 4.120 -0.039 0.000 0.248 405 V C 2.503 178.706 176.094 0.183 0.000 1.053 405 V CA 1.596 63.952 62.300 0.094 0.000 1.027 405 V CB -0.698 31.151 31.823 0.043 0.000 0.646 405 V HN 0.439 nan 8.190 nan 0.000 0.447 406 L N 0.223 121.509 121.223 0.105 0.000 2.042 406 L HA -0.118 4.199 4.340 -0.039 0.000 0.210 406 L C 2.639 179.608 176.870 0.164 0.000 1.076 406 L CA 1.810 56.718 54.840 0.115 0.000 0.749 406 L CB -1.135 40.957 42.059 0.055 0.000 0.893 406 L HN 0.480 nan 8.230 nan 0.000 0.432 407 G N -0.527 108.339 108.800 0.111 0.000 2.418 407 G HA2 -0.256 3.681 3.960 -0.039 0.000 0.217 407 G HA3 -0.256 3.681 3.960 -0.039 0.000 0.217 407 G C 1.631 176.590 174.900 0.099 0.000 1.158 407 G CA 0.655 45.812 45.100 0.095 0.000 0.771 407 G HN 0.203 nan 8.290 nan 0.000 0.545 408 M N -0.648 119.003 119.600 0.085 0.000 2.117 408 M HA 0.089 4.546 4.480 -0.039 0.000 0.262 408 M C 2.312 178.620 176.300 0.013 0.000 1.065 408 M CA 1.095 56.408 55.300 0.020 0.000 1.114 408 M CB -0.321 32.260 32.600 -0.033 0.000 1.361 408 M HN 0.214 nan 8.290 nan 0.000 0.408 409 F N 0.409 120.364 119.950 0.008 0.000 2.134 409 F HA -0.246 4.256 4.527 -0.041 0.000 0.299 409 F C 2.887 178.832 175.800 0.242 0.000 1.097 409 F CA 1.613 59.629 58.000 0.026 0.000 1.264 409 F CB -0.447 38.465 39.000 -0.146 0.000 1.001 409 F HN 0.193 nan 8.300 nan 0.000 0.479 410 Q N 0.637 120.678 119.800 0.402 0.000 2.061 410 Q HA -0.205 4.111 4.340 -0.039 0.000 0.204 410 Q C 2.384 178.492 176.000 0.180 0.000 0.984 410 Q CA 1.819 57.801 55.803 0.298 0.000 0.846 410 Q CB -0.551 28.300 28.738 0.188 0.000 0.902 410 Q HN 0.401 nan 8.270 nan 0.000 0.421 411 A N 0.628 123.520 122.820 0.119 0.000 1.877 411 A HA -0.098 4.199 4.320 -0.039 0.000 0.216 411 A C 2.302 179.918 177.584 0.053 0.000 1.186 411 A CA 2.228 54.302 52.037 0.061 0.000 0.620 411 A CB -0.895 18.123 19.000 0.030 0.000 0.822 411 A HN 0.486 nan 8.150 nan 0.000 0.443 412 A N -0.652 122.194 122.820 0.044 0.000 1.898 412 A HA 0.186 4.483 4.320 -0.039 0.000 0.216 412 A C 2.407 180.045 177.584 0.090 0.000 1.181 412 A CA 1.806 53.853 52.037 0.017 0.000 0.620 412 A CB -1.342 17.610 19.000 -0.079 0.000 0.819 412 A HN 0.723 nan 8.150 nan 0.000 0.442 413 G N -0.656 108.274 108.800 0.217 0.000 2.418 413 G HA2 -0.246 3.691 3.960 -0.039 0.000 0.217 413 G HA3 -0.246 3.691 3.960 -0.039 0.000 0.217 413 G C 1.767 176.718 174.900 0.086 0.000 1.158 413 G CA 1.044 46.304 45.100 0.267 0.000 0.771 413 G HN 0.535 nan 8.290 nan 0.000 0.545 414 R N 0.297 120.832 120.500 0.060 0.000 2.075 414 R HA 0.098 4.415 4.340 -0.039 0.000 0.232 414 R C 2.923 179.233 176.300 0.016 0.000 1.126 414 R CA 1.286 57.395 56.100 0.015 0.000 0.963 414 R CB -0.307 30.001 30.300 0.014 0.000 0.858 414 R HN 0.291 nan 8.270 nan 0.000 0.435 415 A N -0.027 122.807 122.820 0.024 0.000 1.902 415 A HA -0.099 4.197 4.320 -0.039 0.000 0.217 415 A C 2.141 179.734 177.584 0.014 0.000 1.181 415 A CA 1.522 53.568 52.037 0.014 0.000 0.623 415 A CB -0.348 18.656 19.000 0.008 0.000 0.818 415 A HN 0.227 nan 8.150 nan 0.000 0.443 416 V N -1.385 118.545 119.914 0.026 0.000 2.788 416 V HA 0.239 4.336 4.120 -0.039 0.000 0.251 416 V C 1.837 177.944 176.094 0.022 0.000 1.068 416 V CA 1.374 63.691 62.300 0.027 0.000 1.090 416 V CB -0.478 31.372 31.823 0.045 0.000 0.710 416 V HN 1.163 nan 8.190 nan 0.000 0.467 417 G N -0.676 108.136 108.800 0.020 0.000 2.143 417 G HA2 -0.214 3.723 3.960 -0.039 0.000 0.175 417 G HA3 -0.214 3.723 3.960 -0.039 0.000 0.175 417 G C 0.561 175.462 174.900 0.001 0.000 1.004 417 G CA 0.259 45.362 45.100 0.005 0.000 0.671 417 G HN 0.233 nan 8.290 nan 0.000 0.512 418 V N 0.645 120.571 119.914 0.020 0.000 2.453 418 V HA 0.040 4.137 4.120 -0.039 0.000 0.247 418 V C 2.382 178.410 176.094 -0.109 0.000 1.048 418 V CA 2.342 64.656 62.300 0.022 0.000 1.049 418 V CB -0.298 31.629 31.823 0.174 0.000 0.672 418 V HN 0.855 nan 8.190 nan 0.000 0.457 419 I N -3.783 116.678 120.570 -0.182 0.000 4.526 419 I HA 0.730 4.877 4.170 -0.039 0.000 0.330 419 I C 0.707 176.742 176.117 -0.136 0.000 1.323 419 I CA 0.403 61.549 61.300 -0.257 0.000 1.218 419 I CB 1.001 38.698 38.000 -0.504 0.000 1.233 419 I HN 0.170 nan 8.210 nan 0.000 0.430 420 G N 0.000 108.750 108.800 -0.083 0.000 5.446 420 G HA2 0.000 3.937 3.960 -0.039 0.000 0.244 420 G HA3 0.000 3.937 3.960 -0.039 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