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 1g5x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.006 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 R N 0.578 121.080 120.500 0.002 0.000 2.474 3 R HA 0.753 5.123 4.340 0.050 0.000 0.295 3 R C -1.090 175.204 176.300 -0.009 0.000 0.980 3 R CA -0.206 55.895 56.100 0.001 0.000 0.934 3 R CB 1.892 32.193 30.300 0.001 0.000 1.101 3 R HN 0.238 nan 8.270 nan 0.000 0.469 4 A N 2.541 125.353 122.820 -0.013 0.000 2.342 4 A HA 0.663 5.013 4.320 0.050 0.000 0.323 4 A C -0.626 176.940 177.584 -0.029 0.000 1.125 4 A CA -0.658 51.361 52.037 -0.029 0.000 0.785 4 A CB 1.223 20.199 19.000 -0.041 0.000 1.221 4 A HN 0.519 nan 8.150 nan 0.000 0.463 5 V N -0.168 119.725 119.914 -0.036 0.000 3.040 5 V HA 0.692 4.842 4.120 0.050 0.000 0.312 5 V C -0.768 175.305 176.094 -0.035 0.000 1.115 5 V CA -1.055 61.227 62.300 -0.030 0.000 0.998 5 V CB 1.833 33.640 31.823 -0.027 0.000 1.042 5 V HN 0.625 nan 8.190 nan 0.000 0.433 6 I N 3.162 123.724 120.570 -0.013 0.000 2.304 6 I HA 0.368 4.568 4.170 0.050 0.000 0.291 6 I C 1.180 177.354 176.117 0.095 0.000 1.018 6 I CA 0.244 61.544 61.300 -0.001 0.000 1.260 6 I CB 0.903 38.886 38.000 -0.028 0.000 1.390 6 I HN 1.027 nan 8.210 nan 0.000 0.475 7 T N 1.370 115.966 114.554 0.071 0.000 3.174 7 T HA 0.537 4.917 4.350 0.050 0.000 0.269 7 T C 0.517 175.347 174.700 0.216 0.000 1.017 7 T CA -0.410 61.761 62.100 0.118 0.000 0.899 7 T CB 0.216 69.105 68.868 0.035 0.000 1.077 7 T HN 0.804 nan 8.240 nan 0.000 0.552 8 G N 1.331 110.268 108.800 0.228 0.000 2.473 8 G HA2 0.503 4.493 3.960 0.050 0.000 0.298 8 G HA3 0.503 4.493 3.960 0.050 0.000 0.298 8 G C -2.043 172.865 174.900 0.013 0.000 1.575 8 G CA -0.894 44.333 45.100 0.213 0.000 0.846 8 G HN 0.739 nan 8.290 nan 0.000 0.585 9 L N -0.944 120.265 121.223 -0.023 0.000 2.466 9 L HA 1.054 5.424 4.340 0.050 0.000 0.258 9 L C -0.072 176.760 176.870 -0.063 0.000 0.973 9 L CA -0.695 54.070 54.840 -0.125 0.000 0.826 9 L CB 1.943 43.814 42.059 -0.312 0.000 1.372 9 L HN 1.324 nan 8.230 nan 0.000 0.409 10 G N 1.329 110.084 108.800 -0.075 0.000 2.667 10 G HA2 0.796 4.786 3.960 0.050 0.000 0.298 10 G HA3 0.796 4.786 3.960 0.050 0.000 0.298 10 G C -1.985 172.880 174.900 -0.058 0.000 1.377 10 G CA -0.721 44.347 45.100 -0.053 0.000 0.964 10 G HN 1.036 nan 8.290 nan 0.000 0.493 11 I N 0.769 121.318 120.570 -0.034 0.000 2.743 11 I HA 0.534 4.734 4.170 0.050 0.000 0.292 11 I C -1.567 174.534 176.117 -0.026 0.000 1.343 11 I CA -0.857 60.421 61.300 -0.037 0.000 1.038 11 I CB 2.252 40.232 38.000 -0.033 0.000 1.311 11 I HN 0.339 nan 8.210 nan 0.000 0.426 12 V N 6.810 126.692 119.914 -0.053 0.000 2.357 12 V HA 0.611 4.761 4.120 0.050 0.000 0.281 12 V C -0.225 175.765 176.094 -0.174 0.000 1.015 12 V CA -0.092 62.149 62.300 -0.097 0.000 0.827 12 V CB 1.306 33.072 31.823 -0.095 0.000 1.018 12 V HN 0.818 nan 8.190 nan 0.000 0.432 13 S N 2.619 118.245 115.700 -0.122 0.000 2.720 13 S HA 0.414 4.913 4.470 0.050 0.000 0.287 13 S C 1.139 175.679 174.600 -0.101 0.000 1.168 13 S CA 0.151 58.283 58.200 -0.114 0.000 0.832 13 S CB 1.769 64.978 63.200 0.015 0.000 1.166 13 S HN 0.897 nan 8.310 nan 0.000 0.493 14 S N 0.274 115.925 115.700 -0.082 0.000 2.507 14 S HA -0.037 4.463 4.470 0.050 0.000 0.235 14 S C 1.327 175.904 174.600 -0.039 0.000 0.988 14 S CA 0.989 59.150 58.200 -0.065 0.000 0.944 14 S CB -1.160 62.012 63.200 -0.047 0.000 0.762 14 S HN 1.083 nan 8.310 nan 0.000 0.526 15 I N -2.959 117.591 120.570 -0.034 0.000 3.936 15 I HA 0.696 4.896 4.170 0.050 0.000 0.330 15 I C 0.459 176.554 176.117 -0.037 0.000 1.509 15 I CA -0.477 60.795 61.300 -0.047 0.000 1.126 15 I CB 0.448 38.390 38.000 -0.096 0.000 1.115 15 I HN 0.257 nan 8.210 nan 0.000 0.424 16 G N 1.117 109.903 108.800 -0.025 0.000 2.308 16 G HA2 0.017 4.007 3.960 0.050 0.000 0.288 16 G HA3 0.017 4.007 3.960 0.050 0.000 0.288 16 G C -0.806 174.084 174.900 -0.016 0.000 1.722 16 G CA -0.670 44.420 45.100 -0.016 0.000 0.924 16 G HN -0.004 nan 8.290 nan 0.000 0.732 17 N N 0.493 119.184 118.700 -0.015 0.000 2.383 17 N HA 0.092 4.861 4.740 0.050 0.000 0.192 17 N C 0.473 175.983 175.510 -0.000 0.000 1.141 17 N CA 0.760 53.801 53.050 -0.014 0.000 0.851 17 N CB 0.135 38.619 38.487 -0.005 0.000 0.976 17 N HN 0.860 nan 8.380 nan 0.000 0.465 18 N N -1.715 116.989 118.700 0.006 0.000 3.227 18 N HA -0.053 4.716 4.740 0.050 0.000 0.241 18 N C 0.360 175.885 175.510 0.025 0.000 1.480 18 N CA -0.617 52.442 53.050 0.015 0.000 0.886 18 N CB 0.432 38.930 38.487 0.017 0.000 1.406 18 N HN -0.115 nan 8.380 nan 0.000 0.514 19 Q N -0.909 118.913 119.800 0.035 0.000 2.226 19 Q HA -0.158 4.212 4.340 0.050 0.000 0.204 19 Q C 0.711 176.734 176.000 0.039 0.000 0.975 19 Q CA 1.801 57.636 55.803 0.054 0.000 0.866 19 Q CB -0.297 28.486 28.738 0.075 0.000 0.915 19 Q HN 0.668 nan 8.270 nan 0.000 0.440 20 Q N 0.894 120.708 119.800 0.024 0.000 2.083 20 Q HA -0.063 4.307 4.340 0.050 0.000 0.198 20 Q C 1.796 177.779 176.000 -0.029 0.000 0.969 20 Q CA 1.617 57.417 55.803 -0.005 0.000 0.838 20 Q CB 0.129 28.868 28.738 0.002 0.000 0.900 20 Q HN 0.527 nan 8.270 nan 0.000 0.436 21 E N -0.267 119.924 120.200 -0.015 0.000 2.072 21 E HA -0.121 4.258 4.350 0.050 0.000 0.191 21 E C 1.948 178.529 176.600 -0.032 0.000 0.985 21 E CA 1.156 57.541 56.400 -0.025 0.000 0.801 21 E CB 0.091 29.783 29.700 -0.014 0.000 0.750 21 E HN 0.127 nan 8.360 nan 0.000 0.452 22 V N 1.992 121.901 119.914 -0.009 0.000 2.515 22 V HA -0.217 3.933 4.120 0.050 0.000 0.250 22 V C 2.280 178.357 176.094 -0.028 0.000 1.058 22 V CA 1.096 63.395 62.300 -0.002 0.000 1.064 22 V CB -0.318 31.560 31.823 0.090 0.000 0.675 22 V HN 0.341 nan 8.190 nan 0.000 0.461 23 L N 0.020 121.222 121.223 -0.035 0.000 2.056 23 L HA -0.154 4.216 4.340 0.050 0.000 0.207 23 L C 2.589 179.363 176.870 -0.159 0.000 1.078 23 L CA 2.045 56.831 54.840 -0.090 0.000 0.749 23 L CB -0.654 41.282 42.059 -0.205 0.000 0.901 23 L HN 0.386 nan 8.230 nan 0.000 0.433 24 A N -0.780 121.958 122.820 -0.137 0.000 1.877 24 A HA -0.208 4.141 4.320 0.050 0.000 0.216 24 A C 2.381 179.889 177.584 -0.126 0.000 1.186 24 A CA 2.109 54.063 52.037 -0.139 0.000 0.620 24 A CB -0.738 18.203 19.000 -0.097 0.000 0.822 24 A HN 0.503 nan 8.150 nan 0.000 0.443 25 S N -0.178 115.463 115.700 -0.099 0.000 2.382 25 S HA -0.057 4.443 4.470 0.050 0.000 0.228 25 S C 1.789 176.328 174.600 -0.101 0.000 1.027 25 S CA 1.390 59.533 58.200 -0.094 0.000 0.991 25 S CB -0.420 62.724 63.200 -0.093 0.000 0.823 25 S HN 0.497 nan 8.310 nan 0.000 0.469 26 L N 0.645 121.812 121.223 -0.095 0.000 2.109 26 L HA -0.012 4.358 4.340 0.050 0.000 0.207 26 L C 2.750 179.636 176.870 0.027 0.000 1.086 26 L CA 0.992 55.820 54.840 -0.020 0.000 0.760 26 L CB -0.400 41.712 42.059 0.089 0.000 0.910 26 L HN 0.200 nan 8.230 nan 0.000 0.437 27 R N 0.157 120.551 120.500 -0.178 0.000 2.073 27 R HA -0.170 4.200 4.340 0.050 0.000 0.229 27 R C 2.189 178.391 176.300 -0.163 0.000 1.120 27 R CA 1.375 57.265 56.100 -0.351 0.000 0.967 27 R CB -0.105 29.863 30.300 -0.554 0.000 0.862 27 R HN 0.245 nan 8.270 nan 0.000 0.436 28 E N -0.264 119.857 120.200 -0.132 0.000 2.208 28 E HA -0.092 4.288 4.350 0.050 0.000 0.193 28 E C 0.817 177.385 176.600 -0.054 0.000 0.988 28 E CA 1.196 57.544 56.400 -0.086 0.000 0.828 28 E CB -0.003 29.649 29.700 -0.080 0.000 0.763 28 E HN 0.450 nan 8.360 nan 0.000 0.478 29 G N 1.018 109.789 108.800 -0.048 0.000 2.147 29 G HA2 -0.404 3.585 3.960 0.050 0.000 0.244 29 G HA3 -0.404 3.585 3.960 0.050 0.000 0.244 29 G C 0.163 175.040 174.900 -0.039 0.000 1.005 29 G CA 0.339 45.420 45.100 -0.032 0.000 0.713 29 G HN 0.477 nan 8.290 nan 0.000 0.515 30 R N 0.282 120.753 120.500 -0.049 0.000 2.590 30 R HA 0.485 4.855 4.340 0.050 0.000 0.274 30 R C 0.560 176.834 176.300 -0.042 0.000 1.061 30 R CA 0.512 56.587 56.100 -0.042 0.000 1.081 30 R CB 0.528 30.802 30.300 -0.044 0.000 0.984 30 R HN 0.291 nan 8.270 nan 0.000 0.448 31 S N 1.684 117.370 115.700 -0.023 0.000 2.554 31 S HA 0.380 4.880 4.470 0.050 0.000 0.278 31 S C 0.684 175.282 174.600 -0.003 0.000 1.242 31 S CA -0.302 57.889 58.200 -0.014 0.000 1.051 31 S CB 1.419 64.620 63.200 0.002 0.000 0.986 31 S HN 0.787 nan 8.310 nan 0.000 0.502 32 G N 3.676 112.476 108.800 -0.000 0.000 3.393 32 G HA2 0.232 4.222 3.960 0.050 0.000 0.255 32 G HA3 0.232 4.222 3.960 0.050 0.000 0.255 32 G C 0.092 175.021 174.900 0.048 0.000 1.097 32 G CA -0.231 44.875 45.100 0.011 0.000 0.780 32 G HN 0.606 nan 8.290 nan 0.000 0.540 33 I N 2.695 123.304 120.570 0.065 0.000 2.395 33 I HA 0.382 4.582 4.170 0.050 0.000 0.289 33 I C 0.557 176.759 176.117 0.140 0.000 1.023 33 I CA -0.307 61.060 61.300 0.111 0.000 1.350 33 I CB 0.364 38.424 38.000 0.100 0.000 1.409 33 I HN 0.070 nan 8.210 nan 0.000 0.507 34 T N 2.616 117.291 114.554 0.201 0.000 2.883 34 T HA 0.530 4.910 4.350 0.050 0.000 0.296 34 T C -0.547 174.305 174.700 0.253 0.000 1.117 34 T CA -0.760 61.474 62.100 0.224 0.000 1.006 34 T CB 1.820 70.825 68.868 0.229 0.000 1.191 34 T HN 0.241 nan 8.240 nan 0.000 0.508 35 F N 1.568 121.578 119.950 0.101 0.000 2.471 35 F HA 0.557 5.116 4.527 0.053 0.000 0.353 35 F C 0.450 176.232 175.800 -0.030 0.000 1.113 35 F CA 0.010 58.037 58.000 0.046 0.000 1.262 35 F CB 0.889 39.908 39.000 0.032 0.000 1.146 35 F HN 0.696 nan 8.300 nan 0.000 0.578 36 S N 5.169 120.159 115.700 -1.183 0.000 2.596 36 S HA 0.202 4.702 4.470 0.050 0.000 0.318 36 S C 0.501 174.358 174.600 -1.238 0.000 1.097 36 S CA -0.752 56.738 58.200 -1.183 0.000 1.080 36 S CB 1.308 63.432 63.200 -1.794 0.000 0.991 36 S HN 0.867 nan 8.310 nan 0.000 0.471 37 Q N 2.895 122.300 119.800 -0.659 0.000 2.079 37 Q HA -0.109 4.261 4.340 0.050 0.000 0.200 37 Q C 1.808 177.573 176.000 -0.392 0.000 0.974 37 Q CA 1.703 57.300 55.803 -0.343 0.000 0.840 37 Q CB -0.305 28.399 28.738 -0.058 0.000 0.898 37 Q HN 0.958 nan 8.270 nan 0.000 0.430 38 E N 0.043 119.996 120.200 -0.411 0.000 2.070 38 E HA -0.195 4.184 4.350 0.050 0.000 0.197 38 E C 2.112 178.532 176.600 -0.300 0.000 1.004 38 E CA 1.035 57.273 56.400 -0.269 0.000 0.805 38 E CB -0.067 29.570 29.700 -0.106 0.000 0.744 38 E HN 0.277 nan 8.360 nan 0.000 0.451 39 L N 0.447 121.379 121.223 -0.486 0.000 1.970 39 L HA -0.222 4.147 4.340 0.050 0.000 0.212 39 L C 2.883 179.589 176.870 -0.272 0.000 1.071 39 L CA 1.932 56.592 54.840 -0.301 0.000 0.751 39 L CB -0.733 41.077 42.059 -0.416 0.000 0.889 39 L HN 0.180 nan 8.230 nan 0.000 0.432 40 K N 0.489 120.606 120.400 -0.472 0.000 2.034 40 K HA -0.259 4.090 4.320 0.050 0.000 0.214 40 K C 1.648 178.036 176.600 -0.353 0.000 1.051 40 K CA 2.276 58.189 56.287 -0.623 0.000 0.931 40 K CB -0.144 31.889 32.500 -0.780 0.000 0.715 40 K HN 0.156 nan 8.250 nan 0.000 0.446 41 D N -0.259 119.959 120.400 -0.303 0.000 2.221 41 D HA -0.135 4.535 4.640 0.050 0.000 0.204 41 D C 1.907 178.034 176.300 -0.288 0.000 0.982 41 D CA 1.452 55.305 54.000 -0.244 0.000 0.857 41 D CB -0.156 40.516 40.800 -0.213 0.000 0.934 41 D HN 0.430 nan 8.370 nan 0.000 0.475 42 S N -1.208 114.291 115.700 -0.334 0.000 2.428 42 S HA 0.071 4.571 4.470 0.050 0.000 0.230 42 S C 1.790 176.229 174.600 -0.269 0.000 1.014 42 S CA 1.283 59.207 58.200 -0.460 0.000 0.957 42 S CB 0.234 63.197 63.200 -0.394 0.000 0.784 42 S HN 0.323 nan 8.310 nan 0.000 0.499 43 G N 0.421 109.127 108.800 -0.158 0.000 2.175 43 G HA2 -0.155 3.835 3.960 0.050 0.000 0.182 43 G HA3 -0.155 3.835 3.960 0.050 0.000 0.182 43 G C 0.036 174.942 174.900 0.009 0.000 1.003 43 G CA -0.066 44.988 45.100 -0.076 0.000 0.666 43 G HN 0.456 nan 8.290 nan 0.000 0.506 44 M N -0.242 119.381 119.600 0.039 0.000 2.207 44 M HA 0.373 4.882 4.480 0.050 0.000 0.311 44 M C 1.782 178.198 176.300 0.192 0.000 1.127 44 M CA 0.268 55.633 55.300 0.109 0.000 1.181 44 M CB 0.464 33.137 32.600 0.121 0.000 1.409 44 M HN 0.142 nan 8.290 nan 0.000 0.461 45 R N -0.383 120.163 120.500 0.077 0.000 2.223 45 R HA 0.122 4.491 4.340 0.050 0.000 0.198 45 R C 0.442 176.551 176.300 -0.319 0.000 0.984 45 R CA 0.144 56.216 56.100 -0.046 0.000 1.018 45 R CB 0.348 30.623 30.300 -0.040 0.000 0.945 45 R HN 0.556 nan 8.270 nan 0.000 0.479 46 S N 0.306 115.920 115.700 -0.144 0.000 2.452 46 S HA 0.143 4.643 4.470 0.050 0.000 0.284 46 S C -0.109 174.457 174.600 -0.057 0.000 1.171 46 S CA -0.572 57.536 58.200 -0.155 0.000 1.064 46 S CB 0.333 63.505 63.200 -0.046 0.000 0.967 46 S HN 0.345 nan 8.310 nan 0.000 0.484 47 H N 2.468 121.481 119.070 -0.095 0.000 2.662 47 H HA 0.281 4.866 4.556 0.048 0.000 0.268 47 H C -0.047 175.085 175.328 -0.327 0.000 1.152 47 H CA -0.590 55.285 56.048 -0.288 0.000 1.072 47 H CB 0.526 30.139 29.762 -0.247 0.000 1.660 47 H HN 0.441 nan 8.280 nan 0.000 0.584 48 V N -1.703 118.193 119.914 -0.030 0.000 2.483 48 V HA 0.383 4.532 4.120 0.050 0.000 0.295 48 V C -0.747 175.454 176.094 0.179 0.000 1.035 48 V CA -0.846 61.492 62.300 0.064 0.000 0.896 48 V CB 1.758 33.657 31.823 0.127 0.000 0.986 48 V HN 0.180 nan 8.190 nan 0.000 0.447 49 W N 2.004 123.319 121.300 0.025 0.000 2.781 49 W HA 0.808 5.496 4.660 0.046 0.000 0.345 49 W C 0.410 176.952 176.519 0.038 0.000 1.085 49 W CA -1.098 56.263 57.345 0.028 0.000 1.198 49 W CB 2.556 32.023 29.460 0.012 0.000 1.423 49 W HN 0.912 nan 8.180 nan 0.000 0.532 50 G N 3.573 112.471 108.800 0.163 0.000 4.662 50 G HA2 0.135 4.125 3.960 0.050 0.000 0.328 50 G HA3 0.135 4.125 3.960 0.050 0.000 0.328 50 G C -0.321 174.509 174.900 -0.117 0.000 1.451 50 G CA -0.570 44.554 45.100 0.039 0.000 1.154 50 G HN 0.347 nan 8.290 nan 0.000 0.547 51 N N -0.056 118.567 118.700 -0.128 0.000 2.483 51 N HA 0.225 4.995 4.740 0.050 0.000 0.269 51 N C -0.542 174.857 175.510 -0.186 0.000 1.209 51 N CA -0.528 52.349 53.050 -0.288 0.000 0.969 51 N CB 2.052 40.379 38.487 -0.267 0.000 1.173 51 N HN -0.115 nan 8.380 nan 0.000 0.475 52 V N 1.443 121.216 119.914 -0.235 0.000 2.368 52 V HA 0.077 4.226 4.120 0.050 0.000 0.266 52 V C 0.178 176.213 176.094 -0.098 0.000 1.045 52 V CA -0.573 61.598 62.300 -0.216 0.000 0.899 52 V CB 0.236 31.800 31.823 -0.432 0.000 1.006 52 V HN 0.567 nan 8.190 nan 0.000 0.470 53 K N 5.523 125.890 120.400 -0.056 0.000 2.155 53 K HA 0.491 4.841 4.320 0.050 0.000 0.240 53 K C -0.795 175.806 176.600 0.001 0.000 1.193 53 K CA 0.174 56.456 56.287 -0.007 0.000 1.104 53 K CB -0.162 32.342 32.500 0.005 0.000 1.558 53 K HN 0.498 nan 8.250 nan 0.000 0.313 54 L N 0.231 121.464 121.223 0.017 0.000 2.591 54 L HA 0.377 4.747 4.340 0.050 0.000 0.257 54 L C -1.958 174.947 176.870 0.058 0.000 0.935 54 L CA -0.570 54.290 54.840 0.034 0.000 0.873 54 L CB 2.203 44.280 42.059 0.029 0.000 1.397 54 L HN 0.169 nan 8.230 nan 0.000 0.414 55 D N 1.875 122.305 120.400 0.051 0.000 2.396 55 D HA 0.312 4.982 4.640 0.050 0.000 0.225 55 D C 0.833 177.162 176.300 0.049 0.000 1.121 55 D CA 0.453 54.483 54.000 0.049 0.000 0.853 55 D CB 1.397 42.219 40.800 0.037 0.000 1.043 55 D HN 0.708 nan 8.370 nan 0.000 0.500 56 T N -0.060 114.528 114.554 0.056 0.000 3.129 56 T HA -0.027 4.353 4.350 0.050 0.000 0.251 56 T C 1.582 176.287 174.700 0.009 0.000 1.117 56 T CA 0.233 62.361 62.100 0.046 0.000 1.034 56 T CB -0.219 68.686 68.868 0.062 0.000 0.968 56 T HN 0.249 nan 8.240 nan 0.000 0.526 57 T N 2.176 116.733 114.554 0.005 0.000 2.567 57 T HA -0.147 4.233 4.350 0.050 0.000 0.261 57 T C 1.762 176.446 174.700 -0.027 0.000 1.123 57 T CA 2.083 64.175 62.100 -0.013 0.000 1.166 57 T CB -0.925 67.941 68.868 -0.003 0.000 0.860 57 T HN 0.656 nan 8.240 nan 0.000 0.436 58 G N -0.455 108.336 108.800 -0.015 0.000 3.690 58 G HA2 0.385 4.374 3.960 0.050 0.000 0.283 58 G HA3 0.385 4.374 3.960 0.050 0.000 0.283 58 G C 0.863 175.753 174.900 -0.016 0.000 1.057 58 G CA -0.267 44.820 45.100 -0.023 0.000 0.821 58 G HN 0.242 nan 8.290 nan 0.000 0.526 59 L N 0.427 121.644 121.223 -0.009 0.000 2.240 59 L HA 0.400 4.769 4.340 0.050 0.000 0.211 59 L C 0.986 177.856 176.870 0.000 0.000 1.106 59 L CA 0.810 55.661 54.840 0.018 0.000 0.793 59 L CB -0.224 41.864 42.059 0.049 0.000 0.927 59 L HN 0.161 nan 8.230 nan 0.000 0.446 60 I N -0.974 119.543 120.570 -0.089 0.000 2.509 60 I HA 0.196 4.396 4.170 0.050 0.000 0.293 60 I C -0.475 175.525 176.117 -0.195 0.000 1.020 60 I CA -1.180 59.992 61.300 -0.213 0.000 1.088 60 I CB 1.725 39.453 38.000 -0.453 0.000 1.267 60 I HN -0.207 nan 8.210 nan 0.000 0.430 61 D N 3.961 124.252 120.400 -0.182 0.000 2.533 61 D HA -0.057 4.613 4.640 0.050 0.000 0.236 61 D C 1.201 177.402 176.300 -0.165 0.000 1.137 61 D CA 0.264 54.182 54.000 -0.137 0.000 0.867 61 D CB 0.752 41.489 40.800 -0.106 0.000 1.170 61 D HN 0.418 nan 8.370 nan 0.000 0.474 62 R N 3.307 123.726 120.500 -0.135 0.000 2.134 62 R HA -0.252 4.118 4.340 0.050 0.000 0.248 62 R C 1.341 177.527 176.300 -0.190 0.000 1.143 62 R CA 1.794 57.800 56.100 -0.157 0.000 0.957 62 R CB -0.088 30.142 30.300 -0.116 0.000 0.867 62 R HN 0.115 nan 8.270 nan 0.000 0.441 63 K N -0.683 119.639 120.400 -0.131 0.000 2.211 63 K HA 0.030 4.379 4.320 0.050 0.000 0.203 63 K C 1.787 178.366 176.600 -0.036 0.000 1.050 63 K CA 1.231 57.465 56.287 -0.089 0.000 0.945 63 K CB -0.033 32.456 32.500 -0.018 0.000 0.732 63 K HN 0.171 nan 8.250 nan 0.000 0.451 64 V N -1.015 118.840 119.914 -0.097 0.000 2.575 64 V HA -0.016 4.134 4.120 0.050 0.000 0.242 64 V C 1.929 177.926 176.094 -0.161 0.000 1.045 64 V CA 0.817 63.062 62.300 -0.093 0.000 1.065 64 V CB 0.062 31.735 31.823 -0.251 0.000 0.717 64 V HN -0.006 nan 8.190 nan 0.000 0.467 65 V N 2.244 121.986 119.914 -0.287 0.000 3.217 65 V HA -0.113 4.037 4.120 0.050 0.000 0.264 65 V C 2.646 178.530 176.094 -0.351 0.000 1.135 65 V CA 1.587 63.697 62.300 -0.315 0.000 1.142 65 V CB -0.633 31.005 31.823 -0.309 0.000 0.754 65 V HN 0.686 nan 8.190 nan 0.000 0.484 66 R N -1.274 118.938 120.500 -0.480 0.000 2.237 66 R HA -0.078 4.292 4.340 0.050 0.000 0.219 66 R C 1.612 177.300 176.300 -1.019 0.000 1.080 66 R CA 1.752 57.352 56.100 -0.832 0.000 0.995 66 R CB -0.488 29.117 30.300 -1.158 0.000 0.875 66 R HN 0.488 nan 8.270 nan 0.000 0.462 67 F N 0.958 120.626 119.950 -0.469 0.000 2.731 67 F HA 0.356 4.907 4.527 0.041 0.000 0.298 67 F C 0.943 176.576 175.800 -0.277 0.000 1.106 67 F CA -0.311 57.510 58.000 -0.297 0.000 1.329 67 F CB 0.173 39.072 39.000 -0.169 0.000 1.100 67 F HN -0.123 nan 8.300 nan 0.000 0.592 68 M N -0.078 119.428 119.600 -0.158 0.000 2.291 68 M HA 0.368 4.877 4.480 0.050 0.000 0.324 68 M C 0.463 176.580 176.300 -0.305 0.000 1.148 68 M CA -0.538 54.649 55.300 -0.188 0.000 1.104 68 M CB 1.204 33.701 32.600 -0.172 0.000 1.483 68 M HN -0.002 nan 8.290 nan 0.000 0.467 69 S N -0.892 114.674 115.700 -0.224 0.000 2.739 69 S HA 0.370 4.869 4.470 0.050 0.000 0.306 69 S C 0.187 174.705 174.600 -0.135 0.000 1.115 69 S CA -0.791 57.320 58.200 -0.148 0.000 0.985 69 S CB 1.362 64.553 63.200 -0.016 0.000 1.133 69 S HN 0.671 nan 8.310 nan 0.000 0.541 70 D N 1.199 121.519 120.400 -0.134 0.000 2.133 70 D HA -0.060 4.610 4.640 0.050 0.000 0.195 70 D C 2.198 178.173 176.300 -0.543 0.000 0.997 70 D CA 2.004 55.734 54.000 -0.450 0.000 0.840 70 D CB -0.846 39.680 40.800 -0.457 0.000 0.947 70 D HN 0.690 nan 8.370 nan 0.000 0.452 71 A N 0.260 122.956 122.820 -0.206 0.000 1.908 71 A HA -0.204 4.146 4.320 0.050 0.000 0.218 71 A C 2.441 180.018 177.584 -0.012 0.000 1.181 71 A CA 2.133 54.145 52.037 -0.041 0.000 0.627 71 A CB -0.678 18.336 19.000 0.024 0.000 0.818 71 A HN 0.188 nan 8.150 nan 0.000 0.445 72 S N -0.445 115.231 115.700 -0.039 0.000 2.368 72 S HA -0.074 4.425 4.470 0.050 0.000 0.224 72 S C 1.819 176.442 174.600 0.039 0.000 1.029 72 S CA 1.324 59.532 58.200 0.014 0.000 0.988 72 S CB -0.460 62.730 63.200 -0.016 0.000 0.838 72 S HN 0.530 nan 8.310 nan 0.000 0.462 73 I N 0.436 120.955 120.570 -0.086 0.000 2.208 73 I HA -0.227 3.973 4.170 0.050 0.000 0.245 73 I C 2.038 178.232 176.117 0.129 0.000 1.097 73 I CA 1.319 62.583 61.300 -0.061 0.000 1.363 73 I CB -0.370 37.504 38.000 -0.211 0.000 1.051 73 I HN 0.278 nan 8.210 nan 0.000 0.413 74 Y N 0.621 120.959 120.300 0.063 0.000 2.181 74 Y HA -0.161 4.420 4.550 0.052 0.000 0.288 74 Y C 2.617 178.559 175.900 0.069 0.000 1.146 74 Y CA 0.727 58.858 58.100 0.052 0.000 1.164 74 Y CB -1.275 37.194 38.460 0.014 0.000 0.982 74 Y HN 0.131 nan 8.280 nan 0.000 0.515 75 A N -0.731 122.233 122.820 0.240 0.000 1.929 75 A HA -0.155 4.195 4.320 0.050 0.000 0.216 75 A C 2.167 179.851 177.584 0.166 0.000 1.176 75 A CA 1.039 53.167 52.037 0.152 0.000 0.628 75 A CB -1.236 17.835 19.000 0.118 0.000 0.816 75 A HN 0.406 nan 8.150 nan 0.000 0.444 76 F N 0.775 120.785 119.950 0.100 0.000 2.102 76 F HA -0.125 4.431 4.527 0.048 0.000 0.298 76 F C 1.896 177.787 175.800 0.152 0.000 1.105 76 F CA 1.744 59.844 58.000 0.166 0.000 1.239 76 F CB -0.237 38.828 39.000 0.108 0.000 0.991 76 F HN 0.129 nan 8.300 nan 0.000 0.474 77 L N -0.661 120.786 121.223 0.374 0.000 2.131 77 L HA -0.229 4.141 4.340 0.050 0.000 0.210 77 L C 2.450 179.358 176.870 0.063 0.000 1.092 77 L CA 1.360 56.338 54.840 0.230 0.000 0.759 77 L CB -0.928 41.269 42.059 0.230 0.000 0.903 77 L HN 0.111 nan 8.230 nan 0.000 0.435 78 S N -0.498 115.227 115.700 0.042 0.000 2.387 78 S HA -0.160 4.339 4.470 0.050 0.000 0.226 78 S C 1.919 176.447 174.600 -0.121 0.000 1.026 78 S CA 1.265 59.448 58.200 -0.027 0.000 0.972 78 S CB -0.134 63.056 63.200 -0.016 0.000 0.814 78 S HN 0.336 nan 8.310 nan 0.000 0.477 79 M N 1.435 120.903 119.600 -0.220 0.000 2.132 79 M HA -0.087 4.423 4.480 0.050 0.000 0.263 79 M C 2.040 178.039 176.300 -0.501 0.000 1.065 79 M CA 1.376 56.390 55.300 -0.477 0.000 1.122 79 M CB -0.151 31.943 32.600 -0.844 0.000 1.365 79 M HN 0.235 nan 8.290 nan 0.000 0.411 80 E N -0.133 119.853 120.200 -0.357 0.000 2.070 80 E HA -0.295 4.085 4.350 0.050 0.000 0.197 80 E C 1.985 178.507 176.600 -0.130 0.000 1.004 80 E CA 1.924 58.203 56.400 -0.201 0.000 0.805 80 E CB -0.164 29.493 29.700 -0.072 0.000 0.744 80 E HN 0.683 nan 8.360 nan 0.000 0.451 81 Q N -0.213 119.532 119.800 -0.091 0.000 2.119 81 Q HA -0.092 4.278 4.340 0.050 0.000 0.201 81 Q C 2.180 178.150 176.000 -0.049 0.000 0.972 81 Q CA 1.153 56.930 55.803 -0.043 0.000 0.847 81 Q CB -0.098 28.628 28.738 -0.020 0.000 0.903 81 Q HN 0.217 nan 8.270 nan 0.000 0.433 82 A N 0.975 123.740 122.820 -0.092 0.000 1.902 82 A HA -0.165 4.185 4.320 0.050 0.000 0.217 82 A C 2.053 179.614 177.584 -0.039 0.000 1.181 82 A CA 1.071 53.076 52.037 -0.054 0.000 0.623 82 A CB -0.586 18.378 19.000 -0.061 0.000 0.818 82 A HN 0.289 nan 8.150 nan 0.000 0.443 83 I N -0.357 120.122 120.570 -0.151 0.000 2.179 83 I HA -0.290 3.909 4.170 0.050 0.000 0.242 83 I C 2.957 179.047 176.117 -0.045 0.000 1.088 83 I CA 1.164 62.362 61.300 -0.169 0.000 1.357 83 I CB -0.237 37.512 38.000 -0.418 0.000 1.051 83 I HN 0.367 nan 8.210 nan 0.000 0.409 84 A N -0.007 122.796 122.820 -0.029 0.000 1.897 84 A HA -0.263 4.087 4.320 0.050 0.000 0.215 84 A C 1.970 179.574 177.584 0.033 0.000 1.181 84 A CA 2.033 54.079 52.037 0.016 0.000 0.620 84 A CB -0.658 18.352 19.000 0.016 0.000 0.821 84 A HN 0.429 nan 8.150 nan 0.000 0.443 85 D N -0.529 119.896 120.400 0.042 0.000 2.378 85 D HA 0.118 4.788 4.640 0.050 0.000 0.222 85 D C 1.569 177.936 176.300 0.111 0.000 0.980 85 D CA 1.054 55.103 54.000 0.082 0.000 0.907 85 D CB -0.031 40.838 40.800 0.116 0.000 0.899 85 D HN 0.336 nan 8.370 nan 0.000 0.527 86 A N -0.998 121.873 122.820 0.087 0.000 2.115 86 A HA 0.504 4.854 4.320 0.050 0.000 0.211 86 A C 1.955 179.582 177.584 0.072 0.000 1.169 86 A CA 0.854 52.947 52.037 0.094 0.000 0.787 86 A CB -0.028 19.015 19.000 0.072 0.000 0.858 86 A HN 0.392 nan 8.150 nan 0.000 0.474 87 G N -1.798 107.039 108.800 0.061 0.000 2.176 87 G HA2 -0.136 3.854 3.960 0.050 0.000 0.232 87 G HA3 -0.136 3.854 3.960 0.050 0.000 0.232 87 G C -0.139 174.805 174.900 0.074 0.000 0.986 87 G CA 0.084 45.216 45.100 0.054 0.000 0.643 87 G HN 0.303 nan 8.290 nan 0.000 0.522 88 L N 1.651 122.933 121.223 0.097 0.000 2.371 88 L HA 0.770 5.140 4.340 0.050 0.000 0.272 88 L C 0.686 177.695 176.870 0.232 0.000 1.124 88 L CA -0.010 54.931 54.840 0.170 0.000 0.816 88 L CB 1.323 43.494 42.059 0.188 0.000 1.129 88 L HN 0.157 nan 8.230 nan 0.000 0.448 89 S N 3.664 119.529 115.700 0.276 0.000 2.634 89 S HA 0.527 5.027 4.470 0.050 0.000 0.296 89 S C -1.831 172.865 174.600 0.160 0.000 1.104 89 S CA -0.936 57.405 58.200 0.235 0.000 0.920 89 S CB 2.003 65.267 63.200 0.107 0.000 1.111 89 S HN 0.388 nan 8.310 nan 0.000 0.493 90 P HA -0.220 nan 4.420 nan 0.000 0.214 90 P C 1.216 178.294 177.300 -0.370 0.000 1.172 90 P CA 1.399 64.208 63.100 -0.486 0.000 0.925 90 P CB -0.077 31.482 31.700 -0.235 0.000 0.793 91 E N -0.583 119.522 120.200 -0.159 0.000 2.444 91 E HA -0.167 4.212 4.350 0.050 0.000 0.204 91 E C 1.473 178.034 176.600 -0.064 0.000 1.049 91 E CA 1.588 57.927 56.400 -0.101 0.000 0.872 91 E CB -0.875 28.797 29.700 -0.047 0.000 0.791 91 E HN 0.308 nan 8.360 nan 0.000 0.548 92 A N 0.162 122.960 122.820 -0.037 0.000 2.192 92 A HA 0.144 4.493 4.320 0.050 0.000 0.208 92 A C 1.481 179.142 177.584 0.128 0.000 1.220 92 A CA 0.227 52.302 52.037 0.063 0.000 0.900 92 A CB -0.032 19.041 19.000 0.121 0.000 0.937 92 A HN 0.356 nan 8.150 nan 0.000 0.487 93 Y N -1.136 119.206 120.300 0.069 0.000 2.423 93 Y HA 0.445 5.025 4.550 0.049 0.000 0.257 93 Y C 0.495 176.429 175.900 0.058 0.000 1.087 93 Y CA -0.635 57.524 58.100 0.099 0.000 1.258 93 Y CB -0.119 38.467 38.460 0.210 0.000 1.237 93 Y HN 0.160 nan 8.280 nan 0.000 0.517 94 Q N 1.661 121.176 119.800 -0.474 0.000 2.221 94 Q HA 0.216 4.586 4.340 0.050 0.000 0.242 94 Q C -0.212 175.595 176.000 -0.322 0.000 0.940 94 Q CA -0.621 54.960 55.803 -0.370 0.000 0.896 94 Q CB 0.493 28.959 28.738 -0.453 0.000 1.226 94 Q HN 0.317 nan 8.270 nan 0.000 0.463 95 N N 1.621 119.997 118.700 -0.540 0.000 2.701 95 N HA -0.207 4.562 4.740 0.050 0.000 0.250 95 N C -1.014 174.229 175.510 -0.446 0.000 1.046 95 N CA 0.875 53.357 53.050 -0.946 0.000 0.733 95 N CB -1.117 37.121 38.487 -0.414 0.000 0.973 95 N HN 0.573 nan 8.380 nan 0.000 0.541 96 N N -0.029 118.522 118.700 -0.249 0.000 2.491 96 N HA 0.333 5.103 4.740 0.050 0.000 0.274 96 N C -2.016 173.548 175.510 0.090 0.000 1.023 96 N CA -2.044 50.996 53.050 -0.016 0.000 0.902 96 N CB 1.604 40.089 38.487 -0.003 0.000 1.267 96 N HN -0.211 nan 8.380 nan 0.000 0.503 97 P HA -0.027 nan 4.420 nan 0.000 0.223 97 P C 0.548 177.882 177.300 0.056 0.000 1.144 97 P CA 0.958 64.129 63.100 0.118 0.000 0.783 97 P CB 0.344 32.097 31.700 0.088 0.000 0.771 98 R N -1.050 119.464 120.500 0.024 0.000 2.359 98 R HA 0.210 4.580 4.340 0.050 0.000 0.231 98 R C -0.089 176.178 176.300 -0.056 0.000 0.913 98 R CA 0.105 56.188 56.100 -0.029 0.000 1.075 98 R CB 0.201 30.464 30.300 -0.061 0.000 1.087 98 R HN 0.140 nan 8.270 nan 0.000 0.515 99 V N 0.441 120.354 119.914 -0.000 0.000 2.448 99 V HA 0.639 4.789 4.120 0.050 0.000 0.295 99 V C 0.447 176.575 176.094 0.057 0.000 1.025 99 V CA -0.762 61.542 62.300 0.007 0.000 0.859 99 V CB 1.720 33.607 31.823 0.108 0.000 0.988 99 V HN 0.293 nan 8.190 nan 0.000 0.431 100 G N 3.432 112.235 108.800 0.006 0.000 2.818 100 G HA2 0.774 4.763 3.960 0.050 0.000 0.286 100 G HA3 0.774 4.763 3.960 0.050 0.000 0.286 100 G C -1.748 173.189 174.900 0.062 0.000 1.364 100 G CA -0.658 44.454 45.100 0.021 0.000 0.938 100 G HN 0.580 nan 8.290 nan 0.000 0.490 101 L N 0.533 121.750 121.223 -0.011 0.000 2.439 101 L HA 0.625 4.995 4.340 0.050 0.000 0.270 101 L C -1.410 175.369 176.870 -0.153 0.000 0.972 101 L CA -0.697 54.139 54.840 -0.006 0.000 0.836 101 L CB 1.597 43.677 42.059 0.034 0.000 1.255 101 L HN 0.454 nan 8.230 nan 0.000 0.404 102 I N 4.985 125.476 120.570 -0.131 0.000 2.493 102 I HA 0.588 4.788 4.170 0.050 0.000 0.279 102 I C -0.422 175.670 176.117 -0.042 0.000 1.045 102 I CA -0.218 60.983 61.300 -0.165 0.000 1.106 102 I CB 1.754 39.639 38.000 -0.192 0.000 1.216 102 I HN 0.663 nan 8.210 nan 0.000 0.459 103 A N 4.221 127.042 122.820 0.001 0.000 2.547 103 A HA 0.961 5.311 4.320 0.050 0.000 0.297 103 A C -0.638 176.981 177.584 0.058 0.000 1.056 103 A CA -0.389 51.664 52.037 0.027 0.000 0.688 103 A CB 1.863 20.873 19.000 0.017 0.000 1.282 103 A HN 0.730 nan 8.150 nan 0.000 0.400 104 G N -0.247 108.590 108.800 0.063 0.000 2.782 104 G HA2 0.836 4.826 3.960 0.050 0.000 0.304 104 G HA3 0.836 4.826 3.960 0.050 0.000 0.304 104 G C -0.574 174.364 174.900 0.063 0.000 1.315 104 G CA 0.215 45.359 45.100 0.072 0.000 0.791 104 G HN 1.920 nan 8.290 nan 0.000 0.519 105 S N -1.969 113.769 115.700 0.064 0.000 2.595 105 S HA 0.653 5.153 4.470 0.050 0.000 0.281 105 S C 1.002 175.637 174.600 0.058 0.000 1.117 105 S CA 0.286 58.520 58.200 0.057 0.000 0.873 105 S CB 1.541 64.774 63.200 0.055 0.000 1.108 105 S HN 1.538 nan 8.310 nan 0.000 0.477 106 G N 0.041 108.870 108.800 0.048 0.000 2.421 106 G HA2 0.302 4.291 3.960 0.050 0.000 0.217 106 G HA3 0.302 4.291 3.960 0.050 0.000 0.217 106 G C 0.873 175.809 174.900 0.060 0.000 1.143 106 G CA 0.448 45.579 45.100 0.051 0.000 0.784 106 G HN 1.226 nan 8.290 nan 0.000 0.541 107 G N -1.310 107.527 108.800 0.061 0.000 3.274 107 G HA2 0.463 4.452 3.960 0.050 0.000 0.250 107 G HA3 0.463 4.452 3.960 0.050 0.000 0.250 107 G C 1.056 175.990 174.900 0.056 0.000 1.024 107 G CA 0.817 45.956 45.100 0.065 0.000 0.840 107 G HN 1.072 nan 8.290 nan 0.000 0.522 108 G N 0.511 109.345 108.800 0.056 0.000 2.601 108 G HA2 -0.226 3.764 3.960 0.050 0.000 0.306 108 G HA3 -0.226 3.764 3.960 0.050 0.000 0.306 108 G C 0.475 175.414 174.900 0.066 0.000 1.172 108 G CA 0.807 45.942 45.100 0.059 0.000 0.966 108 G HN 1.408 nan 8.290 nan 0.000 0.542 109 S N 1.606 117.354 115.700 0.080 0.000 2.293 109 S HA 0.622 5.122 4.470 0.050 0.000 0.154 109 S C -1.302 173.348 174.600 0.084 0.000 1.602 109 S CA 0.164 58.431 58.200 0.112 0.000 1.260 109 S CB 1.468 64.797 63.200 0.216 0.000 1.270 109 S HN 0.296 nan 8.310 nan 0.000 0.416 110 P HA -0.135 nan 4.420 nan 0.000 0.216 110 P C 1.472 178.713 177.300 -0.099 0.000 1.150 110 P CA 0.784 63.860 63.100 -0.041 0.000 0.843 110 P CB 0.107 31.760 31.700 -0.077 0.000 0.787 111 R N -1.029 119.383 120.500 -0.147 0.000 2.096 111 R HA -0.103 4.267 4.340 0.050 0.000 0.235 111 R C 1.720 177.838 176.300 -0.304 0.000 1.127 111 R CA 1.568 57.493 56.100 -0.291 0.000 0.968 111 R CB -0.839 29.235 30.300 -0.377 0.000 0.861 111 R HN 0.130 nan 8.270 nan 0.000 0.440 112 F N -0.147 119.817 119.950 0.024 0.000 2.754 112 F HA 0.160 4.698 4.527 0.019 0.000 0.297 112 F C 2.330 178.221 175.800 0.152 0.000 1.122 112 F CA 0.287 58.353 58.000 0.110 0.000 1.400 112 F CB 0.225 39.252 39.000 0.044 0.000 1.117 112 F HN 0.093 nan 8.300 nan 0.000 0.587 113 Q N -0.180 119.737 119.800 0.196 0.000 2.096 113 Q HA -0.097 4.272 4.340 0.050 0.000 0.197 113 Q C 2.278 178.331 176.000 0.087 0.000 0.964 113 Q CA 1.167 57.049 55.803 0.131 0.000 0.838 113 Q CB -0.035 28.748 28.738 0.074 0.000 0.906 113 Q HN 0.209 nan 8.270 nan 0.000 0.444 114 V N 0.487 120.425 119.914 0.040 0.000 2.358 114 V HA -0.229 3.921 4.120 0.050 0.000 0.246 114 V C 1.870 177.990 176.094 0.042 0.000 1.047 114 V CA 1.755 64.062 62.300 0.012 0.000 1.035 114 V CB -0.593 31.194 31.823 -0.060 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 F N 2.083 122.001 119.950 -0.053 0.000 2.134 115 F HA -0.067 4.480 4.527 0.033 0.000 0.299 115 F C 2.146 177.970 175.800 0.040 0.000 1.097 115 F CA 1.786 59.770 58.000 -0.026 0.000 1.264 115 F CB -0.824 38.123 39.000 -0.087 0.000 1.001 115 F HN 0.131 nan 8.300 nan 0.000 0.479 116 G N -0.188 108.621 108.800 0.015 0.000 2.418 116 G HA2 -0.212 3.778 3.960 0.050 0.000 0.217 116 G HA3 -0.212 3.778 3.960 0.050 0.000 0.217 116 G C 1.818 176.632 174.900 -0.143 0.000 1.158 116 G CA 0.857 45.909 45.100 -0.079 0.000 0.771 116 G HN 0.638 nan 8.290 nan 0.000 0.545 117 A N 1.180 123.957 122.820 -0.072 0.000 1.858 117 A HA -0.057 4.293 4.320 0.050 0.000 0.216 117 A C 2.117 179.642 177.584 -0.099 0.000 1.190 117 A CA 2.145 54.146 52.037 -0.059 0.000 0.617 117 A CB -0.529 18.459 19.000 -0.019 0.000 0.827 117 A HN 0.271 nan 8.150 nan 0.000 0.443 118 D N 0.074 120.399 120.400 -0.124 0.000 2.123 118 D HA -0.079 4.591 4.640 0.050 0.000 0.196 118 D C 2.179 178.358 176.300 -0.201 0.000 0.992 118 D CA 1.687 55.611 54.000 -0.127 0.000 0.833 118 D CB -0.438 40.303 40.800 -0.097 0.000 0.954 118 D HN 0.428 nan 8.370 nan 0.000 0.455 119 A N 0.167 122.753 122.820 -0.389 0.000 1.969 119 A HA -0.111 4.239 4.320 0.050 0.000 0.218 119 A C 2.071 179.529 177.584 -0.210 0.000 1.169 119 A CA 1.251 53.046 52.037 -0.403 0.000 0.635 119 A CB -0.369 18.158 19.000 -0.788 0.000 0.810 119 A HN 0.130 nan 8.150 nan 0.000 0.445 120 M N -0.072 119.428 119.600 -0.168 0.000 2.200 120 M HA 0.003 4.512 4.480 0.050 0.000 0.265 120 M C 1.826 178.086 176.300 -0.067 0.000 1.066 120 M CA 1.414 56.658 55.300 -0.093 0.000 1.127 120 M CB -0.508 32.051 32.600 -0.068 0.000 1.379 120 M HN 0.359 nan 8.290 nan 0.000 0.420 121 R N -0.009 120.450 120.500 -0.068 0.000 2.280 121 R HA 0.181 4.551 4.340 0.050 0.000 0.207 121 R C 1.284 177.560 176.300 -0.040 0.000 1.043 121 R CA 0.554 56.627 56.100 -0.045 0.000 1.006 121 R CB -0.786 29.493 30.300 -0.036 0.000 0.885 121 R HN 0.463 nan 8.270 nan 0.000 0.467 122 G N 1.237 110.005 108.800 -0.053 0.000 2.653 122 G HA2 0.076 4.066 3.960 0.050 0.000 0.265 122 G HA3 0.076 4.066 3.960 0.050 0.000 0.265 122 G C -1.435 173.447 174.900 -0.030 0.000 1.237 122 G CA -1.020 44.056 45.100 -0.039 0.000 0.946 122 G HN -0.022 nan 8.290 nan 0.000 0.522 123 P HA -0.052 nan 4.420 nan 0.000 0.223 123 P C 1.418 178.710 177.300 -0.014 0.000 1.151 123 P CA 0.765 63.856 63.100 -0.014 0.000 0.787 123 P CB 0.311 32.006 31.700 -0.008 0.000 0.788 124 R N -0.746 119.744 120.500 -0.016 0.000 2.100 124 R HA 0.141 4.510 4.340 0.050 0.000 0.220 124 R C 1.823 178.111 176.300 -0.020 0.000 1.091 124 R CA 1.078 57.170 56.100 -0.013 0.000 0.986 124 R CB -0.829 29.467 30.300 -0.007 0.000 0.888 124 R HN 0.244 nan 8.270 nan 0.000 0.444 125 G N 1.294 110.075 108.800 -0.032 0.000 2.536 125 G HA2 -0.353 3.637 3.960 0.050 0.000 0.277 125 G HA3 -0.353 3.637 3.960 0.050 0.000 0.277 125 G C 0.650 175.528 174.900 -0.037 0.000 1.155 125 G CA 0.183 45.261 45.100 -0.037 0.000 0.960 125 G HN 0.158 nan 8.290 nan 0.000 0.544 126 L N 1.453 122.660 121.223 -0.026 0.000 2.043 126 L HA -0.008 4.362 4.340 0.050 0.000 0.212 126 L C 2.738 179.598 176.870 -0.017 0.000 1.075 126 L CA 3.086 57.913 54.840 -0.022 0.000 0.752 126 L CB -0.880 41.168 42.059 -0.018 0.000 0.891 126 L HN 0.664 nan 8.230 nan 0.000 0.432 127 K N -0.981 119.410 120.400 -0.014 0.000 2.442 127 K HA 0.025 4.375 4.320 0.050 0.000 0.198 127 K C 1.799 178.405 176.600 0.010 0.000 1.042 127 K CA 0.933 57.216 56.287 -0.006 0.000 0.958 127 K CB -0.298 32.199 32.500 -0.004 0.000 0.766 127 K HN 0.327 nan 8.250 nan 0.000 0.474 128 A N -0.007 122.814 122.820 0.002 0.000 2.140 128 A HA 0.100 4.450 4.320 0.050 0.000 0.209 128 A C 2.052 179.657 177.584 0.034 0.000 1.181 128 A CA 0.091 52.138 52.037 0.017 0.000 0.824 128 A CB 0.036 19.017 19.000 -0.031 0.000 0.879 128 A HN 0.049 nan 8.150 nan 0.000 0.480 129 V N -0.197 119.716 119.914 -0.001 0.000 2.323 129 V HA 0.241 4.391 4.120 0.050 0.000 0.244 129 V C 1.595 177.793 176.094 0.174 0.000 1.041 129 V CA 1.394 63.719 62.300 0.042 0.000 1.025 129 V CB -1.481 30.342 31.823 -0.000 0.000 0.656 129 V HN 1.138 nan 8.190 nan 0.000 0.451 130 G N 0.511 109.348 108.800 0.062 0.000 2.795 130 G HA2 -0.126 3.864 3.960 0.050 0.000 0.664 130 G HA3 -0.126 3.864 3.960 0.050 0.000 0.664 130 G C -1.921 172.912 174.900 -0.111 0.000 1.381 130 G CA -0.106 44.987 45.100 -0.012 0.000 0.853 130 G HN 0.300 nan 8.290 nan 0.000 0.545 131 P HA 0.266 nan 4.420 nan 0.000 0.261 131 P C 0.163 177.189 177.300 -0.457 0.000 1.352 131 P CA 0.617 63.466 63.100 -0.417 0.000 0.891 131 P CB -0.015 31.383 31.700 -0.504 0.000 1.383 132 Y N -1.618 118.662 120.300 -0.033 0.000 2.531 132 Y HA 0.132 4.707 4.550 0.043 0.000 0.249 132 Y C 2.076 177.936 175.900 -0.068 0.000 1.168 132 Y CA -0.316 57.733 58.100 -0.085 0.000 1.226 132 Y CB -0.387 37.916 38.460 -0.261 0.000 1.177 132 Y HN -0.271 nan 8.280 nan 0.000 0.527 133 V N -1.430 118.552 119.914 0.113 0.000 2.667 133 V HA -0.191 3.958 4.120 0.050 0.000 0.252 133 V C 2.027 178.181 176.094 0.100 0.000 1.065 133 V CA 1.364 63.742 62.300 0.129 0.000 1.083 133 V CB -0.741 31.221 31.823 0.231 0.000 0.692 133 V HN 0.221 nan 8.190 nan 0.000 0.468 134 V N 1.305 121.275 119.914 0.095 0.000 2.237 134 V HA -0.265 3.885 4.120 0.050 0.000 0.245 134 V C 2.904 179.044 176.094 0.077 0.000 1.046 134 V CA 2.644 64.993 62.300 0.082 0.000 1.007 134 V CB -1.462 30.406 31.823 0.074 0.000 0.638 134 V HN 0.778 nan 8.190 nan 0.000 0.445 135 T N -1.374 113.243 114.554 0.106 0.000 2.849 135 T HA -0.228 4.152 4.350 0.050 0.000 0.270 135 T C 1.697 176.417 174.700 0.034 0.000 1.066 135 T CA 1.616 63.772 62.100 0.093 0.000 1.130 135 T CB -0.320 68.664 68.868 0.194 0.000 0.864 135 T HN 0.524 nan 8.240 nan 0.000 0.481 136 K N 0.953 121.339 120.400 -0.024 0.000 2.098 136 K HA 0.367 4.717 4.320 0.050 0.000 0.203 136 K C 2.710 179.310 176.600 -0.001 0.000 1.051 136 K CA 0.912 57.116 56.287 -0.137 0.000 0.957 136 K CB -0.147 32.049 32.500 -0.507 0.000 0.738 136 K HN 0.418 nan 8.250 nan 0.000 0.447 137 A N 2.080 124.939 122.820 0.065 0.000 2.030 137 A HA 0.075 4.425 4.320 0.050 0.000 0.215 137 A C 1.295 178.925 177.584 0.078 0.000 1.164 137 A CA -0.088 52.016 52.037 0.112 0.000 0.697 137 A CB -0.419 18.669 19.000 0.147 0.000 0.827 137 A HN 0.350 nan 8.150 nan 0.000 0.457 138 M N -1.306 118.331 119.600 0.063 0.000 2.250 138 M HA 0.439 4.948 4.480 0.050 0.000 0.337 138 M C 0.928 177.260 176.300 0.052 0.000 1.161 138 M CA 0.467 55.800 55.300 0.054 0.000 1.088 138 M CB 0.500 33.129 32.600 0.048 0.000 1.639 138 M HN 0.083 nan 8.290 nan 0.000 0.447 139 A N 2.393 125.242 122.820 0.050 0.000 2.024 139 A HA -0.123 4.227 4.320 0.050 0.000 0.220 139 A C 2.019 179.637 177.584 0.057 0.000 1.164 139 A CA 2.021 54.089 52.037 0.052 0.000 0.643 139 A CB -0.948 18.080 19.000 0.047 0.000 0.806 139 A HN 1.030 nan 8.150 nan 0.000 0.451 140 S N -0.965 114.769 115.700 0.057 0.000 2.614 140 S HA 0.336 4.836 4.470 0.050 0.000 0.230 140 S C 1.561 176.195 174.600 0.057 0.000 0.952 140 S CA 0.550 58.790 58.200 0.066 0.000 0.949 140 S CB -0.270 62.972 63.200 0.070 0.000 0.786 140 S HN 0.558 nan 8.310 nan 0.000 0.478 141 G N 2.176 111.006 108.800 0.049 0.000 2.491 141 G HA2 -0.192 3.798 3.960 0.050 0.000 0.218 141 G HA3 -0.192 3.798 3.960 0.050 0.000 0.218 141 G C 1.307 176.233 174.900 0.043 0.000 1.180 141 G CA 1.219 46.342 45.100 0.039 0.000 0.774 141 G HN 0.481 nan 8.290 nan 0.000 0.562 142 V N 1.784 121.730 119.914 0.052 0.000 2.332 142 V HA -0.230 3.920 4.120 0.050 0.000 0.248 142 V C 3.279 179.417 176.094 0.073 0.000 1.055 142 V CA 2.540 64.878 62.300 0.064 0.000 1.038 142 V CB -0.588 31.273 31.823 0.064 0.000 0.651 142 V HN 0.653 nan 8.190 nan 0.000 0.450 143 S N 0.770 116.510 115.700 0.067 0.000 2.377 143 S HA -0.034 4.466 4.470 0.050 0.000 0.223 143 S C 2.136 176.774 174.600 0.063 0.000 1.030 143 S CA 1.073 59.311 58.200 0.063 0.000 0.970 143 S CB -0.454 62.785 63.200 0.065 0.000 0.830 143 S HN 0.541 nan 8.310 nan 0.000 0.473 144 A N 0.775 123.625 122.820 0.050 0.000 1.940 144 A HA -0.070 4.280 4.320 0.050 0.000 0.219 144 A C 2.396 179.983 177.584 0.006 0.000 1.176 144 A CA 1.581 53.631 52.037 0.022 0.000 0.631 144 A CB -1.505 17.498 19.000 0.006 0.000 0.814 144 A HN 0.708 nan 8.150 nan 0.000 0.446 145 C N -0.768 118.549 119.300 0.027 0.000 2.481 145 C HA 0.177 4.667 4.460 0.050 0.000 0.275 145 C C 2.314 177.374 174.990 0.117 0.000 1.419 145 C CA 0.550 59.586 59.018 0.030 0.000 1.773 145 C CB -1.175 26.585 27.740 0.033 0.000 1.862 145 C HN 0.585 nan 8.230 nan 0.000 0.530 146 L N -0.217 121.114 121.223 0.181 0.000 2.425 146 L HA 0.148 4.518 4.340 0.050 0.000 0.215 146 L C 2.792 179.860 176.870 0.330 0.000 1.065 146 L CA 0.978 56.027 54.840 0.349 0.000 0.842 146 L CB -1.060 41.185 42.059 0.311 0.000 1.033 146 L HN 0.191 nan 8.230 nan 0.000 0.474 147 A N 0.689 123.615 122.820 0.176 0.000 1.902 147 A HA -0.168 4.181 4.320 0.050 0.000 0.217 147 A C 2.347 180.013 177.584 0.137 0.000 1.181 147 A CA 2.413 54.540 52.037 0.151 0.000 0.623 147 A CB -0.783 18.273 19.000 0.093 0.000 0.818 147 A HN 0.348 nan 8.150 nan 0.000 0.443 148 T N 0.471 115.065 114.554 0.066 0.000 2.701 148 T HA -0.061 4.319 4.350 0.050 0.000 0.263 148 T C -0.111 174.596 174.700 0.011 0.000 1.040 148 T CA 1.544 63.654 62.100 0.017 0.000 1.147 148 T CB -1.147 67.676 68.868 -0.075 0.000 0.865 148 T HN 0.492 nan 8.240 nan 0.000 0.426 149 P HA -0.037 nan 4.420 nan 0.000 0.217 149 P C 0.806 178.018 177.300 -0.148 0.000 1.150 149 P CA 1.153 64.183 63.100 -0.117 0.000 0.832 149 P CB -0.278 31.331 31.700 -0.152 0.000 0.787 150 F N 0.451 120.452 119.950 0.085 0.000 2.769 150 F HA 0.175 4.730 4.527 0.047 0.000 0.304 150 F C 0.997 176.853 175.800 0.093 0.000 1.158 150 F CA -0.067 57.989 58.000 0.095 0.000 1.398 150 F CB -0.806 38.183 39.000 -0.019 0.000 1.094 150 F HN -0.147 nan 8.300 nan 0.000 0.553 151 K N 0.496 120.996 120.400 0.167 0.000 3.311 151 K HA -0.216 4.134 4.320 0.050 0.000 0.270 151 K C -0.425 176.236 176.600 0.101 0.000 0.927 151 K CA 0.093 56.435 56.287 0.092 0.000 0.706 151 K CB -1.782 30.705 32.500 -0.023 0.000 1.418 151 K HN 0.106 nan 8.250 nan 0.000 0.459 152 I N 1.033 121.722 120.570 0.200 0.000 2.529 152 I HA 0.028 4.228 4.170 0.050 0.000 0.284 152 I C 1.830 178.133 176.117 0.310 0.000 1.082 152 I CA 0.000 61.429 61.300 0.215 0.000 1.406 152 I CB 0.540 38.656 38.000 0.194 0.000 1.405 152 I HN 0.261 nan 8.210 nan 0.000 0.548 153 H N 3.204 122.318 119.070 0.075 0.000 2.885 153 H HA 0.200 4.785 4.556 0.049 0.000 0.260 153 H C 1.313 176.661 175.328 0.033 0.000 0.985 153 H CA 0.123 56.198 56.048 0.045 0.000 1.210 153 H CB 1.227 31.010 29.762 0.035 0.000 1.466 153 H HN 0.755 nan 8.280 nan 0.000 0.493 154 G N 1.174 110.064 108.800 0.150 0.000 2.735 154 G HA2 0.184 4.174 3.960 0.050 0.000 0.192 154 G HA3 0.184 4.174 3.960 0.050 0.000 0.192 154 G C 0.214 175.134 174.900 0.034 0.000 1.547 154 G CA 0.143 45.284 45.100 0.069 0.000 1.080 154 G HN 0.115 nan 8.290 nan 0.000 0.569 155 V N -0.764 119.139 119.914 -0.018 0.000 2.963 155 V HA 0.480 4.630 4.120 0.050 0.000 0.306 155 V C -0.214 175.798 176.094 -0.137 0.000 1.077 155 V CA -0.427 61.826 62.300 -0.079 0.000 1.124 155 V CB 1.207 32.908 31.823 -0.204 0.000 0.987 155 V HN 0.737 nan 8.190 nan 0.000 0.487 156 N N 2.998 121.620 118.700 -0.129 0.000 2.599 156 N HA 0.520 5.289 4.740 0.050 0.000 0.283 156 N C -1.263 174.269 175.510 0.038 0.000 1.160 156 N CA -0.562 52.441 53.050 -0.077 0.000 0.869 156 N CB 1.269 39.774 38.487 0.029 0.000 1.448 156 N HN 1.033 nan 8.380 nan 0.000 0.535 157 Y N -0.824 119.499 120.300 0.038 0.000 2.774 157 Y HA 0.652 5.230 4.550 0.046 0.000 0.346 157 Y C -1.484 174.436 175.900 0.034 0.000 1.222 157 Y CA -1.169 56.950 58.100 0.031 0.000 1.088 157 Y CB 0.152 38.627 38.460 0.025 0.000 1.354 157 Y HN 0.144 nan 8.280 nan 0.000 0.455 158 S N 1.435 117.332 115.700 0.328 0.000 2.568 158 S HA 0.817 5.316 4.470 0.050 0.000 0.302 158 S C -0.942 173.792 174.600 0.222 0.000 1.082 158 S CA -0.758 57.572 58.200 0.217 0.000 1.009 158 S CB 1.502 64.779 63.200 0.129 0.000 1.069 158 S HN 0.572 nan 8.310 nan 0.000 0.500 159 I N 2.073 122.750 120.570 0.179 0.000 2.509 159 I HA 0.429 4.629 4.170 0.050 0.000 0.293 159 I C -0.523 175.664 176.117 0.117 0.000 1.020 159 I CA -0.408 60.977 61.300 0.142 0.000 1.088 159 I CB 2.100 40.201 38.000 0.167 0.000 1.267 159 I HN 0.575 nan 8.210 nan 0.000 0.430 160 S N 3.021 118.778 115.700 0.093 0.000 2.521 160 S HA 0.637 5.137 4.470 0.050 0.000 0.295 160 S C -0.270 174.396 174.600 0.111 0.000 1.098 160 S CA -0.696 57.563 58.200 0.098 0.000 0.999 160 S CB 1.699 64.944 63.200 0.076 0.000 1.034 160 S HN 0.668 nan 8.310 nan 0.000 0.483 161 S N -0.050 115.741 115.700 0.151 0.000 2.665 161 S HA 0.638 5.138 4.470 0.050 0.000 0.226 161 S C 0.499 175.212 174.600 0.188 0.000 0.773 161 S CA -0.269 58.046 58.200 0.191 0.000 1.041 161 S CB -0.456 62.947 63.200 0.338 0.000 1.570 161 S HN 1.845 nan 8.310 nan 0.000 0.470 162 A N 0.855 123.755 122.820 0.133 0.000 5.391 162 A HA -0.353 3.997 4.320 0.050 0.000 0.315 162 A C 1.625 179.272 177.584 0.105 0.000 1.874 162 A CA 1.257 53.353 52.037 0.098 0.000 0.714 162 A CB -2.235 16.845 19.000 0.133 0.000 1.335 162 A HN 1.525 nan 8.150 nan 0.000 0.382 163 C N 0.210 119.604 119.300 0.156 0.000 2.434 163 C HA 0.339 4.828 4.460 0.050 0.000 0.298 163 C C 2.352 177.433 174.990 0.153 0.000 1.495 163 C CA 1.210 60.381 59.018 0.254 0.000 1.756 163 C CB -2.101 25.937 27.740 0.497 0.000 1.647 163 C HN 1.628 nan 8.230 nan 0.000 0.579 164 A N 0.241 123.130 122.820 0.115 0.000 2.508 164 A HA 0.169 4.519 4.320 0.050 0.000 0.250 164 A C 1.978 179.592 177.584 0.051 0.000 1.208 164 A CA 0.888 52.933 52.037 0.014 0.000 0.960 164 A CB -0.594 18.382 19.000 -0.039 0.000 1.099 164 A HN 0.469 nan 8.150 nan 0.000 0.542 165 T N 0.696 115.328 114.554 0.131 0.000 2.653 165 T HA -0.246 4.134 4.350 0.050 0.000 0.268 165 T C 2.033 176.792 174.700 0.098 0.000 1.035 165 T CA 3.045 65.237 62.100 0.152 0.000 1.154 165 T CB -0.663 68.273 68.868 0.114 0.000 0.862 165 T HN 0.726 nan 8.240 nan 0.000 0.441 166 S N 1.054 116.773 115.700 0.032 0.000 2.489 166 S HA 0.372 4.871 4.470 0.050 0.000 0.228 166 S C 2.387 176.960 174.600 -0.045 0.000 0.995 166 S CA 0.662 58.859 58.200 -0.005 0.000 0.934 166 S CB -0.585 62.596 63.200 -0.032 0.000 0.771 166 S HN 0.789 nan 8.310 nan 0.000 0.522 167 A N 1.742 124.516 122.820 -0.076 0.000 1.898 167 A HA 0.045 4.395 4.320 0.050 0.000 0.214 167 A C 1.910 179.428 177.584 -0.111 0.000 1.183 167 A CA 1.194 53.152 52.037 -0.132 0.000 0.622 167 A CB -0.981 17.905 19.000 -0.189 0.000 0.824 167 A HN 0.660 nan 8.150 nan 0.000 0.444 168 H N -1.872 117.220 119.070 0.037 0.000 2.457 168 H HA -0.107 4.478 4.556 0.048 0.000 0.294 168 H C 2.123 177.445 175.328 -0.010 0.000 1.064 168 H CA 1.157 57.252 56.048 0.078 0.000 1.330 168 H CB -0.091 29.749 29.762 0.130 0.000 1.395 168 H HN 0.530 nan 8.280 nan 0.000 0.541 169 C N 0.072 119.429 119.300 0.095 0.000 2.446 169 C HA -0.105 4.385 4.460 0.050 0.000 0.277 169 C C 2.654 177.605 174.990 -0.065 0.000 1.275 169 C CA 0.731 59.770 59.018 0.036 0.000 1.727 169 C CB -0.718 27.038 27.740 0.026 0.000 2.010 169 C HN 0.528 nan 8.230 nan 0.000 0.486 170 I N 0.760 121.254 120.570 -0.126 0.000 2.202 170 I HA -0.074 4.125 4.170 0.050 0.000 0.242 170 I C 2.740 178.657 176.117 -0.333 0.000 1.091 170 I CA 1.743 62.926 61.300 -0.193 0.000 1.368 170 I CB -0.962 36.928 38.000 -0.184 0.000 1.058 170 I HN 0.421 nan 8.210 nan 0.000 0.410 171 G N 0.504 108.941 108.800 -0.605 0.000 2.442 171 G HA2 -0.325 3.664 3.960 0.050 0.000 0.219 171 G HA3 -0.325 3.664 3.960 0.050 0.000 0.219 171 G C 1.402 175.909 174.900 -0.655 0.000 1.141 171 G CA 1.271 45.534 45.100 -1.395 0.000 0.763 171 G HN 0.337 nan 8.290 nan 0.000 0.554 172 N N 0.446 118.998 118.700 -0.245 0.000 2.244 172 N HA 0.051 4.821 4.740 0.050 0.000 0.183 172 N C 2.416 177.903 175.510 -0.039 0.000 1.016 172 N CA 1.204 54.251 53.050 -0.005 0.000 0.866 172 N CB -0.192 38.360 38.487 0.108 0.000 0.980 172 N HN 0.280 nan 8.380 nan 0.000 0.430 173 A N -0.194 122.563 122.820 -0.106 0.000 1.902 173 A HA -0.078 4.272 4.320 0.050 0.000 0.217 173 A C 2.282 179.804 177.584 -0.103 0.000 1.181 173 A CA 1.230 53.200 52.037 -0.111 0.000 0.623 173 A CB -0.803 18.114 19.000 -0.138 0.000 0.818 173 A HN 0.146 nan 8.150 nan 0.000 0.443 174 V N 0.289 120.126 119.914 -0.128 0.000 2.407 174 V HA -0.283 3.866 4.120 0.050 0.000 0.248 174 V C 2.379 178.459 176.094 -0.023 0.000 1.055 174 V CA 2.321 64.570 62.300 -0.085 0.000 1.049 174 V CB -0.858 30.902 31.823 -0.103 0.000 0.662 174 V HN 0.650 nan 8.190 nan 0.000 0.455 175 E N -0.596 119.609 120.200 0.007 0.000 2.106 175 E HA -0.220 4.160 4.350 0.050 0.000 0.192 175 E C 2.360 178.978 176.600 0.030 0.000 0.984 175 E CA 0.939 57.372 56.400 0.055 0.000 0.806 175 E CB -0.141 29.623 29.700 0.107 0.000 0.750 175 E HN 0.550 nan 8.360 nan 0.000 0.458 176 Q N 0.207 120.012 119.800 0.008 0.000 2.167 176 Q HA -0.133 4.236 4.340 0.050 0.000 0.202 176 Q C 2.201 178.188 176.000 -0.021 0.000 0.970 176 Q CA 0.921 56.723 55.803 -0.002 0.000 0.855 176 Q CB -0.113 28.610 28.738 -0.025 0.000 0.911 176 Q HN 0.283 nan 8.270 nan 0.000 0.438 177 I N 1.037 121.585 120.570 -0.036 0.000 2.233 177 I HA -0.243 3.957 4.170 0.050 0.000 0.243 177 I C 2.341 178.448 176.117 -0.018 0.000 1.093 177 I CA 1.304 62.578 61.300 -0.043 0.000 1.380 177 I CB -0.394 37.573 38.000 -0.055 0.000 1.067 177 I HN 0.187 nan 8.210 nan 0.000 0.413 178 Q N -0.231 119.569 119.800 -0.001 0.000 2.170 178 Q HA -0.128 4.242 4.340 0.050 0.000 0.203 178 Q C 2.065 178.074 176.000 0.014 0.000 0.976 178 Q CA 1.184 56.995 55.803 0.013 0.000 0.858 178 Q CB -0.230 28.528 28.738 0.032 0.000 0.907 178 Q HN 0.466 nan 8.270 nan 0.000 0.433 179 L N -0.350 120.882 121.223 0.015 0.000 2.610 179 L HA 0.075 4.445 4.340 0.050 0.000 0.232 179 L C 1.098 177.972 176.870 0.007 0.000 1.149 179 L CA 0.341 55.190 54.840 0.016 0.000 0.872 179 L CB -0.320 41.753 42.059 0.023 0.000 0.992 179 L HN 0.426 nan 8.230 nan 0.000 0.447 180 G N 0.432 109.231 108.800 -0.002 0.000 2.168 180 G HA2 -0.352 3.637 3.960 0.050 0.000 0.257 180 G HA3 -0.352 3.637 3.960 0.050 0.000 0.257 180 G C 0.993 175.886 174.900 -0.012 0.000 0.997 180 G CA 0.790 45.885 45.100 -0.008 0.000 0.708 180 G HN 0.388 nan 8.290 nan 0.000 0.520 181 K N -0.950 119.444 120.400 -0.011 0.000 2.243 181 K HA 0.120 4.469 4.320 0.050 0.000 0.201 181 K C 1.160 177.744 176.600 -0.027 0.000 1.051 181 K CA 0.907 57.188 56.287 -0.009 0.000 0.970 181 K CB 0.063 32.567 32.500 0.006 0.000 0.755 181 K HN 0.469 nan 8.250 nan 0.000 0.465 182 Q N -0.550 119.220 119.800 -0.051 0.000 2.421 182 Q HA 0.145 4.515 4.340 0.050 0.000 0.280 182 Q C -0.591 175.328 176.000 -0.135 0.000 1.085 182 Q CA -0.414 55.337 55.803 -0.086 0.000 0.807 182 Q CB 1.964 30.647 28.738 -0.091 0.000 1.405 182 Q HN -0.049 nan 8.270 nan 0.000 0.419 183 D N 0.193 120.467 120.400 -0.209 0.000 2.323 183 D HA 0.259 4.929 4.640 0.050 0.000 0.218 183 D C 0.285 176.377 176.300 -0.347 0.000 0.973 183 D CA 0.873 54.666 54.000 -0.345 0.000 0.890 183 D CB 1.186 41.598 40.800 -0.646 0.000 1.011 183 D HN 0.365 nan 8.370 nan 0.000 0.499 184 I N 0.871 121.251 120.570 -0.317 0.000 2.582 184 I HA 0.275 4.475 4.170 0.050 0.000 0.292 184 I C -1.094 174.803 176.117 -0.367 0.000 1.066 184 I CA -0.757 60.331 61.300 -0.354 0.000 1.053 184 I CB 3.253 41.013 38.000 -0.400 0.000 1.241 184 I HN -0.399 nan 8.210 nan 0.000 0.421 185 V N 5.998 125.662 119.914 -0.416 0.000 2.524 185 V HA 0.368 4.518 4.120 0.050 0.000 0.297 185 V C -0.713 175.140 176.094 -0.401 0.000 1.035 185 V CA -0.578 61.522 62.300 -0.333 0.000 0.867 185 V CB 1.722 33.426 31.823 -0.199 0.000 1.004 185 V HN 0.389 nan 8.190 nan 0.000 0.426 186 F N 3.545 123.396 119.950 -0.165 0.000 2.445 186 F HA 0.665 5.221 4.527 0.049 0.000 0.359 186 F C 0.769 176.469 175.800 -0.166 0.000 1.101 186 F CA 0.017 57.902 58.000 -0.193 0.000 1.177 186 F CB 1.062 39.907 39.000 -0.260 0.000 1.110 186 F HN 0.568 nan 8.300 nan 0.000 0.522 187 A N 2.684 125.496 122.820 -0.014 0.000 2.371 187 A HA 0.942 5.291 4.320 0.050 0.000 0.311 187 A C 0.025 177.580 177.584 -0.047 0.000 1.068 187 A CA 0.092 52.101 52.037 -0.048 0.000 0.744 187 A CB 1.412 20.357 19.000 -0.092 0.000 1.239 187 A HN 1.008 nan 8.150 nan 0.000 0.435 188 G N -0.243 108.535 108.800 -0.037 0.000 2.512 188 G HA2 0.722 4.711 3.960 0.050 0.000 0.181 188 G HA3 0.722 4.711 3.960 0.050 0.000 0.181 188 G C -0.150 174.743 174.900 -0.013 0.000 1.173 188 G CA 0.419 45.494 45.100 -0.041 0.000 0.988 188 G HN 2.353 nan 8.290 nan 0.000 0.485 189 G N -2.117 106.680 108.800 -0.004 0.000 2.322 189 G HA2 0.788 4.778 3.960 0.050 0.000 0.295 189 G HA3 0.788 4.778 3.960 0.050 0.000 0.295 189 G C -0.498 174.427 174.900 0.041 0.000 1.369 189 G CA 0.672 45.786 45.100 0.023 0.000 0.821 189 G HN 2.029 nan 8.290 nan 0.000 0.536 190 G N -1.391 107.447 108.800 0.065 0.000 2.708 190 G HA2 0.730 4.720 3.960 0.050 0.000 0.289 190 G HA3 0.730 4.720 3.960 0.050 0.000 0.289 190 G C -1.808 173.152 174.900 0.100 0.000 1.416 190 G CA -0.312 44.853 45.100 0.109 0.000 0.829 190 G HN 0.765 nan 8.290 nan 0.000 0.480 191 E N -0.383 119.909 120.200 0.154 0.000 2.397 191 E HA 0.305 4.685 4.350 0.050 0.000 0.293 191 E C -0.443 176.251 176.600 0.156 0.000 0.930 191 E CA -0.622 55.840 56.400 0.104 0.000 0.793 191 E CB 1.347 31.072 29.700 0.041 0.000 1.259 191 E HN 0.717 nan 8.360 nan 0.000 0.406 192 E N 3.289 123.535 120.200 0.076 0.000 2.374 192 E HA 0.394 4.774 4.350 0.050 0.000 0.260 192 E C -0.741 175.877 176.600 0.029 0.000 1.101 192 E CA -0.815 55.614 56.400 0.049 0.000 0.907 192 E CB 1.128 30.822 29.700 -0.009 0.000 1.014 192 E HN 0.247 nan 8.360 nan 0.000 0.427 193 L N 3.125 124.340 121.223 -0.015 0.000 2.316 193 L HA 0.413 4.782 4.340 0.050 0.000 0.280 193 L C -1.252 175.623 176.870 0.007 0.000 1.006 193 L CA -0.471 54.307 54.840 -0.103 0.000 0.836 193 L CB 0.550 42.356 42.059 -0.421 0.000 1.221 193 L HN 0.906 nan 8.230 nan 0.000 0.418 194 C N 2.248 121.621 119.300 0.123 0.000 3.239 194 C HA 0.449 4.939 4.460 0.050 0.000 0.329 194 C C 1.169 176.257 174.990 0.162 0.000 1.252 194 C CA -1.061 58.042 59.018 0.141 0.000 1.323 194 C CB 0.753 28.436 27.740 -0.096 0.000 1.663 194 C HN 1.019 nan 8.230 nan 0.000 0.487 195 W N 1.092 122.511 121.300 0.199 0.000 2.363 195 W HA -0.022 4.685 4.660 0.078 0.000 0.296 195 W C 1.086 177.672 176.519 0.111 0.000 1.212 195 W CA 1.867 59.291 57.345 0.132 0.000 1.260 195 W CB -1.099 28.397 29.460 0.060 0.000 1.131 195 W HN 0.883 nan 8.180 nan 0.000 0.530 196 E N 0.826 120.370 120.200 -1.093 0.000 2.114 196 E HA -0.287 4.093 4.350 0.050 0.000 0.199 196 E C 2.335 178.755 176.600 -0.300 0.000 1.008 196 E CA 3.010 58.784 56.400 -1.043 0.000 0.810 196 E CB -0.637 28.489 29.700 -0.957 0.000 0.739 196 E HN 0.406 nan 8.360 nan 0.000 0.456 197 M N -0.800 118.727 119.600 -0.122 0.000 2.429 197 M HA 0.138 4.647 4.480 0.050 0.000 0.265 197 M C 2.082 178.532 176.300 0.251 0.000 1.120 197 M CA 1.125 56.466 55.300 0.068 0.000 1.173 197 M CB 0.172 32.835 32.600 0.104 0.000 1.343 197 M HN 0.136 nan 8.290 nan 0.000 0.464 198 A N 0.536 123.507 122.820 0.252 0.000 1.940 198 A HA -0.234 4.116 4.320 0.050 0.000 0.219 198 A C 2.338 180.107 177.584 0.308 0.000 1.176 198 A CA 1.844 54.075 52.037 0.323 0.000 0.631 198 A CB -1.777 17.398 19.000 0.292 0.000 0.814 198 A HN 0.879 nan 8.150 nan 0.000 0.446 199 C N -0.613 118.846 119.300 0.266 0.000 2.419 199 C HA -0.049 4.441 4.460 0.050 0.000 0.281 199 C C 2.152 177.237 174.990 0.159 0.000 1.336 199 C CA 1.032 60.188 59.018 0.230 0.000 1.770 199 C CB -1.531 26.393 27.740 0.307 0.000 1.929 199 C HN 0.654 nan 8.230 nan 0.000 0.509 200 E N 0.384 120.655 120.200 0.118 0.000 2.106 200 E HA -0.096 4.284 4.350 0.050 0.000 0.192 200 E C 1.744 178.293 176.600 -0.084 0.000 0.984 200 E CA 1.456 57.840 56.400 -0.027 0.000 0.806 200 E CB -0.303 29.308 29.700 -0.149 0.000 0.750 200 E HN 0.799 nan 8.360 nan 0.000 0.458 201 F N 0.876 120.864 119.950 0.062 0.000 2.293 201 F HA -0.093 4.460 4.527 0.044 0.000 0.297 201 F C 2.170 177.977 175.800 0.012 0.000 1.089 201 F CA 0.801 58.834 58.000 0.055 0.000 1.377 201 F CB 0.020 39.024 39.000 0.007 0.000 1.051 201 F HN -0.041 nan 8.300 nan 0.000 0.511 202 D N 0.312 120.820 120.400 0.181 0.000 2.123 202 D HA -0.108 4.562 4.640 0.050 0.000 0.200 202 D C 2.289 178.634 176.300 0.076 0.000 0.976 202 D CA 1.189 55.245 54.000 0.094 0.000 0.831 202 D CB -0.222 40.633 40.800 0.092 0.000 0.974 202 D HN 0.134 nan 8.370 nan 0.000 0.469 203 A N 0.808 123.674 122.820 0.076 0.000 2.024 203 A HA -0.150 4.200 4.320 0.050 0.000 0.220 203 A C 2.146 179.759 177.584 0.048 0.000 1.164 203 A CA 1.854 53.923 52.037 0.054 0.000 0.643 203 A CB -0.790 18.237 19.000 0.044 0.000 0.806 203 A HN 0.522 nan 8.150 nan 0.000 0.451 204 M N -2.940 116.698 119.600 0.063 0.000 2.475 204 M HA 0.484 4.994 4.480 0.050 0.000 0.261 204 M C 0.950 177.301 176.300 0.085 0.000 1.177 204 M CA 0.500 55.843 55.300 0.072 0.000 0.979 204 M CB -0.083 32.573 32.600 0.093 0.000 1.482 204 M HN 0.530 nan 8.290 nan 0.000 0.484 205 G N 1.023 109.865 108.800 0.071 0.000 2.258 205 G HA2 -0.296 3.694 3.960 0.050 0.000 0.274 205 G HA3 -0.296 3.694 3.960 0.050 0.000 0.274 205 G C 0.768 175.706 174.900 0.063 0.000 1.021 205 G CA 0.483 45.615 45.100 0.055 0.000 0.798 205 G HN 0.803 nan 8.290 nan 0.000 0.507 206 A N -1.095 121.777 122.820 0.087 0.000 2.081 206 A HA 0.620 4.969 4.320 0.050 0.000 0.214 206 A C 1.366 178.821 177.584 -0.215 0.000 1.158 206 A CA 0.750 52.835 52.037 0.080 0.000 0.724 206 A CB 0.137 19.346 19.000 0.349 0.000 0.826 206 A HN 0.640 nan 8.150 nan 0.000 0.463 207 L N -0.310 120.761 121.223 -0.253 0.000 2.399 207 L HA 0.361 4.730 4.340 0.050 0.000 0.265 207 L C 0.797 177.599 176.870 -0.112 0.000 1.089 207 L CA -0.570 54.069 54.840 -0.335 0.000 0.802 207 L CB 1.276 43.183 42.059 -0.253 0.000 1.180 207 L HN 0.144 nan 8.230 nan 0.000 0.454 208 S N -0.231 115.437 115.700 -0.053 0.000 2.562 208 S HA 0.195 4.694 4.470 0.050 0.000 0.281 208 S C 0.705 175.314 174.600 0.015 0.000 1.333 208 S CA 0.202 58.435 58.200 0.054 0.000 1.052 208 S CB 0.523 63.806 63.200 0.138 0.000 0.884 208 S HN 0.841 nan 8.310 nan 0.000 0.506 209 T N 1.090 115.647 114.554 0.005 0.000 3.028 209 T HA 0.323 4.703 4.350 0.050 0.000 0.262 209 T C 0.844 175.465 174.700 -0.131 0.000 0.916 209 T CA -0.430 61.618 62.100 -0.086 0.000 0.873 209 T CB -0.161 68.652 68.868 -0.091 0.000 1.232 209 T HN 0.574 nan 8.240 nan 0.000 0.529 210 K N 0.370 120.665 120.400 -0.174 0.000 2.404 210 K HA 0.243 4.593 4.320 0.050 0.000 0.194 210 K C -0.373 175.847 176.600 -0.634 0.000 1.023 210 K CA 0.294 56.327 56.287 -0.424 0.000 1.094 210 K CB 0.117 32.270 32.500 -0.578 0.000 0.841 210 K HN 0.499 nan 8.250 nan 0.000 0.523 211 Y N -0.413 119.885 120.300 -0.003 0.000 2.715 211 Y HA 0.205 4.784 4.550 0.049 0.000 0.255 211 Y C 0.868 176.792 175.900 0.039 0.000 1.139 211 Y CA -0.655 57.456 58.100 0.019 0.000 1.151 211 Y CB 0.143 38.621 38.460 0.030 0.000 1.201 211 Y HN 0.005 nan 8.280 nan 0.000 0.556 212 N N 0.711 119.476 118.700 0.109 0.000 2.364 212 N HA -0.158 4.612 4.740 0.050 0.000 0.183 212 N C 0.831 176.465 175.510 0.207 0.000 1.022 212 N CA 1.385 54.537 53.050 0.170 0.000 0.883 212 N CB 0.100 38.657 38.487 0.118 0.000 0.965 212 N HN 0.486 nan 8.380 nan 0.000 0.438 213 D N -0.082 120.391 120.400 0.122 0.000 2.234 213 D HA -0.038 4.632 4.640 0.050 0.000 0.205 213 D C 0.688 177.038 176.300 0.084 0.000 0.962 213 D CA 0.959 55.002 54.000 0.071 0.000 0.855 213 D CB 0.057 40.878 40.800 0.035 0.000 0.951 213 D HN 0.316 nan 8.370 nan 0.000 0.500 214 T N -1.742 112.891 114.554 0.131 0.000 3.327 214 T HA 0.351 4.731 4.350 0.050 0.000 0.373 214 T C -2.299 172.487 174.700 0.143 0.000 1.589 214 T CA -1.807 60.366 62.100 0.122 0.000 1.497 214 T CB 1.921 70.863 68.868 0.122 0.000 1.032 214 T HN -0.280 nan 8.240 nan 0.000 0.640 215 P HA -0.180 nan 4.420 nan 0.000 0.217 215 P C 1.300 178.661 177.300 0.101 0.000 1.158 215 P CA 1.386 64.579 63.100 0.156 0.000 0.887 215 P CB 0.124 31.936 31.700 0.187 0.000 0.792 216 E N -0.766 119.479 120.200 0.075 0.000 2.472 216 E HA -0.120 4.259 4.350 0.050 0.000 0.200 216 E C 1.303 177.902 176.600 -0.002 0.000 1.046 216 E CA 0.609 57.032 56.400 0.038 0.000 0.871 216 E CB -0.206 29.514 29.700 0.033 0.000 0.806 216 E HN 0.369 nan 8.360 nan 0.000 0.533 217 K N -0.491 119.899 120.400 -0.017 0.000 2.374 217 K HA 0.222 4.572 4.320 0.050 0.000 0.202 217 K C 1.628 178.041 176.600 -0.311 0.000 1.040 217 K CA 0.254 56.469 56.287 -0.119 0.000 1.085 217 K CB 0.930 33.383 32.500 -0.079 0.000 0.873 217 K HN -0.013 nan 8.250 nan 0.000 0.539 218 A N 1.462 124.189 122.820 -0.155 0.000 1.858 218 A HA -0.066 4.284 4.320 0.050 0.000 0.216 218 A C 1.480 178.967 177.584 -0.161 0.000 1.190 218 A CA 1.218 53.168 52.037 -0.144 0.000 0.617 218 A CB -0.232 18.829 19.000 0.102 0.000 0.827 218 A HN 0.143 nan 8.150 nan 0.000 0.443 219 S N 0.594 116.253 115.700 -0.070 0.000 2.414 219 S HA 0.369 4.869 4.470 0.050 0.000 0.290 219 S C 0.306 174.847 174.600 -0.098 0.000 1.160 219 S CA -0.482 57.692 58.200 -0.044 0.000 1.069 219 S CB -0.279 62.920 63.200 -0.002 0.000 1.012 219 S HN 0.480 nan 8.310 nan 0.000 0.510 220 R N 2.512 122.945 120.500 -0.113 0.000 2.674 220 R HA 0.231 4.601 4.340 0.050 0.000 0.270 220 R C -0.571 175.668 176.300 -0.101 0.000 1.492 220 R CA -0.672 55.362 56.100 -0.109 0.000 1.624 220 R CB -0.616 29.596 30.300 -0.146 0.000 1.307 220 R HN 0.332 nan 8.270 nan 0.000 0.683 221 T N 1.578 116.026 114.554 -0.177 0.000 2.891 221 T HA -0.099 4.281 4.350 0.050 0.000 0.296 221 T C 0.229 174.736 174.700 -0.321 0.000 1.025 221 T CA 0.985 62.854 62.100 -0.384 0.000 1.149 221 T CB -0.158 68.324 68.868 -0.644 0.000 1.007 221 T HN 0.667 nan 8.240 nan 0.000 0.528 222 Y N -1.586 118.726 120.300 0.019 0.000 4.894 222 Y HA -0.261 4.319 4.550 0.051 0.000 0.270 222 Y C 0.824 176.728 175.900 0.008 0.000 0.930 222 Y CA 0.498 58.607 58.100 0.016 0.000 1.814 222 Y CB -1.453 37.016 38.460 0.014 0.000 1.235 222 Y HN 0.698 nan 8.280 nan 0.000 0.480 223 D N 1.137 121.602 120.400 0.109 0.000 2.350 223 D HA 0.487 5.157 4.640 0.050 0.000 0.249 223 D C 1.130 177.447 176.300 0.029 0.000 1.119 223 D CA 0.777 54.821 54.000 0.073 0.000 0.886 223 D CB 1.410 42.242 40.800 0.054 0.000 1.195 223 D HN 0.257 nan 8.370 nan 0.000 0.437 224 A N 3.256 126.050 122.820 -0.044 0.000 2.131 224 A HA -0.180 4.170 4.320 0.050 0.000 0.220 224 A C 1.042 178.392 177.584 -0.390 0.000 1.158 224 A CA 1.389 53.291 52.037 -0.226 0.000 0.665 224 A CB -0.567 18.228 19.000 -0.341 0.000 0.795 224 A HN 0.795 nan 8.150 nan 0.000 0.460 225 H N -0.971 118.158 119.070 0.099 0.000 2.581 225 H HA 0.173 4.758 4.556 0.049 0.000 0.275 225 H C 0.661 176.105 175.328 0.192 0.000 1.126 225 H CA -0.339 55.797 56.048 0.146 0.000 1.097 225 H CB 0.171 30.045 29.762 0.187 0.000 1.626 225 H HN 0.592 nan 8.280 nan 0.000 0.565 226 R N 1.645 122.245 120.500 0.167 0.000 2.784 226 R HA 0.007 4.377 4.340 0.050 0.000 0.266 226 R C -0.566 175.851 176.300 0.196 0.000 1.044 226 R CA 0.554 56.738 56.100 0.141 0.000 1.151 226 R CB 0.428 30.764 30.300 0.061 0.000 1.037 226 R HN 0.245 nan 8.270 nan 0.000 0.478 227 D N -0.137 120.389 120.400 0.209 0.000 3.118 227 D HA 0.236 4.905 4.640 0.050 0.000 0.352 227 D C -0.030 176.347 176.300 0.128 0.000 1.498 227 D CA 0.124 54.227 54.000 0.172 0.000 0.759 227 D CB 0.192 41.105 40.800 0.189 0.000 1.251 227 D HN 0.967 nan 8.370 nan 0.000 0.504 228 G N 0.290 109.166 108.800 0.126 0.000 2.497 228 G HA2 0.230 4.220 3.960 0.050 0.000 0.686 228 G HA3 0.230 4.220 3.960 0.050 0.000 0.686 228 G C -0.540 174.447 174.900 0.145 0.000 1.288 228 G CA -0.669 44.498 45.100 0.111 0.000 0.899 228 G HN 0.429 nan 8.290 nan 0.000 0.608 229 F N -0.705 119.312 119.950 0.112 0.000 2.368 229 F HA 0.821 5.375 4.527 0.044 0.000 0.315 229 F C 0.255 176.101 175.800 0.076 0.000 1.145 229 F CA -1.546 56.504 58.000 0.084 0.000 1.095 229 F CB 1.324 40.394 39.000 0.117 0.000 1.286 229 F HN 0.431 nan 8.300 nan 0.000 0.530 230 V N 4.212 124.376 119.914 0.417 0.000 2.311 230 V HA 0.242 4.392 4.120 0.050 0.000 0.275 230 V C 0.289 176.622 176.094 0.398 0.000 1.022 230 V CA -0.819 61.643 62.300 0.270 0.000 0.830 230 V CB 0.842 32.776 31.823 0.185 0.000 1.012 230 V HN 0.838 nan 8.190 nan 0.000 0.452 231 I N 4.758 125.521 120.570 0.322 0.000 2.872 231 I HA 0.397 4.597 4.170 0.050 0.000 0.291 231 I C 0.574 176.789 176.117 0.163 0.000 1.216 231 I CA 0.755 62.221 61.300 0.278 0.000 1.424 231 I CB 0.748 38.834 38.000 0.143 0.000 1.351 231 I HN 0.788 nan 8.210 nan 0.000 0.592 232 A N 4.651 127.497 122.820 0.043 0.000 2.583 232 A HA 0.895 5.244 4.320 0.050 0.000 0.289 232 A C -0.647 176.880 177.584 -0.095 0.000 1.151 232 A CA -0.032 51.979 52.037 -0.043 0.000 0.695 232 A CB 1.227 20.222 19.000 -0.009 0.000 1.290 232 A HN 0.859 nan 8.150 nan 0.000 0.419 233 G N -2.020 106.694 108.800 -0.142 0.000 2.798 233 G HA2 0.946 4.936 3.960 0.050 0.000 0.286 233 G HA3 0.946 4.936 3.960 0.050 0.000 0.286 233 G C -0.098 174.690 174.900 -0.187 0.000 1.389 233 G CA -0.208 44.838 45.100 -0.090 0.000 0.894 233 G HN 2.370 nan 8.290 nan 0.000 0.488 234 G N -2.159 106.538 108.800 -0.171 0.000 2.357 234 G HA2 0.600 4.589 3.960 0.050 0.000 0.289 234 G HA3 0.600 4.589 3.960 0.050 0.000 0.289 234 G C -0.318 174.533 174.900 -0.082 0.000 1.302 234 G CA 0.188 45.001 45.100 -0.479 0.000 0.936 234 G HN 1.888 nan 8.290 nan 0.000 0.513 235 G N -1.795 106.947 108.800 -0.096 0.000 2.733 235 G HA2 1.072 5.061 3.960 0.050 0.000 0.288 235 G HA3 1.072 5.061 3.960 0.050 0.000 0.288 235 G C -0.241 174.638 174.900 -0.036 0.000 1.373 235 G CA 0.119 45.236 45.100 0.028 0.000 0.895 235 G HN 2.047 nan 8.290 nan 0.000 0.479 236 G N -1.472 107.309 108.800 -0.032 0.000 2.673 236 G HA2 0.673 4.663 3.960 0.050 0.000 0.292 236 G HA3 0.673 4.663 3.960 0.050 0.000 0.292 236 G C -1.706 173.154 174.900 -0.067 0.000 1.450 236 G CA -0.605 44.450 45.100 -0.075 0.000 0.837 236 G HN 1.011 nan 8.290 nan 0.000 0.505 237 M N 0.768 120.316 119.600 -0.085 0.000 2.346 237 M HA 0.530 5.040 4.480 0.050 0.000 0.287 237 M C -1.187 175.065 176.300 -0.081 0.000 1.100 237 M CA -0.556 54.699 55.300 -0.075 0.000 0.950 237 M CB 1.993 34.542 32.600 -0.085 0.000 1.815 237 M HN 1.274 nan 8.290 nan 0.000 0.497 238 V N 1.779 121.648 119.914 -0.075 0.000 2.864 238 V HA 0.931 5.081 4.120 0.050 0.000 0.314 238 V C -1.063 174.987 176.094 -0.073 0.000 1.073 238 V CA -0.905 61.340 62.300 -0.093 0.000 0.956 238 V CB 1.964 33.707 31.823 -0.133 0.000 1.023 238 V HN 0.607 nan 8.190 nan 0.000 0.435 239 V N 3.640 123.497 119.914 -0.094 0.000 2.334 239 V HA 0.323 4.473 4.120 0.050 0.000 0.267 239 V C 0.151 176.125 176.094 -0.199 0.000 1.040 239 V CA -0.335 61.839 62.300 -0.209 0.000 0.866 239 V CB 1.043 32.759 31.823 -0.177 0.000 1.019 239 V HN 0.733 nan 8.190 nan 0.000 0.468 240 V N 5.090 124.860 119.914 -0.239 0.000 2.432 240 V HA 0.429 4.579 4.120 0.050 0.000 0.271 240 V C 0.149 176.124 176.094 -0.198 0.000 1.046 240 V CA -0.223 61.969 62.300 -0.180 0.000 0.945 240 V CB 1.200 32.923 31.823 -0.167 0.000 0.992 240 V HN 0.933 nan 8.190 nan 0.000 0.471 241 E N 2.462 122.583 120.200 -0.131 0.000 2.340 241 E HA 0.312 4.692 4.350 0.050 0.000 0.273 241 E C -0.826 175.738 176.600 -0.059 0.000 0.891 241 E CA -0.783 55.553 56.400 -0.106 0.000 0.757 241 E CB 1.870 31.539 29.700 -0.051 0.000 1.231 241 E HN 0.705 nan 8.360 nan 0.000 0.439 242 E N 3.875 124.042 120.200 -0.054 0.000 2.351 242 E HA -0.026 4.353 4.350 0.050 0.000 0.266 242 E C 0.996 177.613 176.600 0.029 0.000 1.031 242 E CA -0.131 56.257 56.400 -0.019 0.000 0.911 242 E CB 0.932 30.612 29.700 -0.032 0.000 0.986 242 E HN 0.591 nan 8.360 nan 0.000 0.446 243 L N 6.083 127.312 121.223 0.010 0.000 1.997 243 L HA -0.297 4.073 4.340 0.050 0.000 0.227 243 L C 1.826 178.709 176.870 0.022 0.000 1.087 243 L CA 2.104 56.949 54.840 0.009 0.000 0.797 243 L CB -0.434 41.625 42.059 -0.001 0.000 0.902 243 L HN 0.561 nan 8.230 nan 0.000 0.441 244 E N -1.005 119.213 120.200 0.030 0.000 2.118 244 E HA -0.268 4.111 4.350 0.050 0.000 0.195 244 E C 2.227 178.855 176.600 0.046 0.000 0.992 244 E CA 1.480 57.897 56.400 0.029 0.000 0.804 244 E CB -0.640 29.078 29.700 0.030 0.000 0.741 244 E HN 0.732 nan 8.360 nan 0.000 0.458 245 H N 0.093 119.148 119.070 -0.025 0.000 2.321 245 H HA -0.051 4.535 4.556 0.050 0.000 0.300 245 H C 1.835 177.148 175.328 -0.026 0.000 1.087 245 H CA 1.604 57.638 56.048 -0.025 0.000 1.319 245 H CB 0.265 30.008 29.762 -0.033 0.000 1.379 245 H HN 0.139 nan 8.280 nan 0.000 0.501 246 A N 1.440 124.287 122.820 0.044 0.000 1.851 246 A HA -0.144 4.205 4.320 0.050 0.000 0.216 246 A C 2.846 180.397 177.584 -0.054 0.000 1.195 246 A CA 1.492 53.522 52.037 -0.013 0.000 0.622 246 A CB -1.071 17.930 19.000 0.003 0.000 0.831 246 A HN 0.405 nan 8.150 nan 0.000 0.444 247 L N -0.655 120.545 121.223 -0.039 0.000 1.990 247 L HA -0.287 4.083 4.340 0.050 0.000 0.213 247 L C 3.110 179.946 176.870 -0.056 0.000 1.072 247 L CA 1.437 56.252 54.840 -0.042 0.000 0.755 247 L CB -0.732 41.309 42.059 -0.029 0.000 0.889 247 L HN 0.461 nan 8.230 nan 0.000 0.432 248 A N 0.800 123.577 122.820 -0.070 0.000 1.986 248 A HA -0.234 4.116 4.320 0.050 0.000 0.220 248 A C 2.223 179.744 177.584 -0.105 0.000 1.171 248 A CA 2.104 54.091 52.037 -0.084 0.000 0.640 248 A CB -0.650 18.293 19.000 -0.094 0.000 0.811 248 A HN 0.634 nan 8.150 nan 0.000 0.451 249 R N -1.387 119.028 120.500 -0.141 0.000 2.359 249 R HA 0.371 4.740 4.340 0.050 0.000 0.231 249 R C 0.941 177.200 176.300 -0.068 0.000 0.913 249 R CA 0.613 56.640 56.100 -0.122 0.000 1.075 249 R CB -0.640 29.555 30.300 -0.175 0.000 1.087 249 R HN 0.765 nan 8.270 nan 0.000 0.515 250 G N 0.714 109.480 108.800 -0.056 0.000 2.246 250 G HA2 -0.306 3.683 3.960 0.050 0.000 0.273 250 G HA3 -0.306 3.683 3.960 0.050 0.000 0.273 250 G C 0.238 175.126 174.900 -0.019 0.000 1.055 250 G CA 0.155 45.236 45.100 -0.033 0.000 0.851 250 G HN 0.704 nan 8.290 nan 0.000 0.500 251 A N -0.039 122.766 122.820 -0.024 0.000 2.332 251 A HA 0.616 4.965 4.320 0.050 0.000 0.258 251 A C 0.540 178.128 177.584 0.007 0.000 1.087 251 A CA -0.054 51.983 52.037 0.000 0.000 0.802 251 A CB 0.354 19.351 19.000 -0.006 0.000 1.042 251 A HN 0.917 nan 8.150 nan 0.000 0.489 252 H N 1.323 120.350 119.070 -0.072 0.000 2.604 252 H HA 0.449 5.034 4.556 0.049 0.000 0.306 252 H C -1.127 174.121 175.328 -0.133 0.000 1.075 252 H CA -0.229 55.738 56.048 -0.135 0.000 1.357 252 H CB 0.407 30.049 29.762 -0.201 0.000 1.426 252 H HN 0.471 nan 8.280 nan 0.000 0.470 253 I N 6.916 127.111 120.570 -0.625 0.000 2.328 253 I HA -0.007 4.193 4.170 0.050 0.000 0.287 253 I C 0.160 175.954 176.117 -0.539 0.000 1.012 253 I CA -0.555 60.494 61.300 -0.418 0.000 1.195 253 I CB 0.935 38.816 38.000 -0.199 0.000 1.350 253 I HN 0.685 nan 8.210 nan 0.000 0.464 254 Y N 5.094 125.174 120.300 -0.367 0.000 2.200 254 Y HA 0.119 4.699 4.550 0.051 0.000 0.290 254 Y C 1.348 177.168 175.900 -0.132 0.000 1.137 254 Y CA 1.123 59.098 58.100 -0.208 0.000 1.163 254 Y CB 0.124 38.542 38.460 -0.069 0.000 0.988 254 Y HN 0.706 nan 8.280 nan 0.000 0.518 255 A N -0.910 121.946 122.820 0.060 0.000 2.410 255 A HA 0.414 4.763 4.320 0.050 0.000 0.300 255 A C -1.580 176.004 177.584 0.000 0.000 1.077 255 A CA -0.826 51.221 52.037 0.017 0.000 0.610 255 A CB 0.704 19.724 19.000 0.033 0.000 1.371 255 A HN 0.030 nan 8.150 nan 0.000 0.510 256 E N 0.283 120.481 120.200 -0.003 0.000 2.210 256 E HA 0.592 4.971 4.350 0.050 0.000 0.266 256 E C -1.467 175.132 176.600 -0.001 0.000 0.883 256 E CA -0.631 55.765 56.400 -0.007 0.000 0.761 256 E CB 1.176 30.872 29.700 -0.007 0.000 1.156 256 E HN 0.479 nan 8.360 nan 0.000 0.412 257 I N 5.522 126.088 120.570 -0.007 0.000 2.389 257 I HA -0.017 4.182 4.170 0.050 0.000 0.295 257 I C 1.239 177.371 176.117 0.024 0.000 1.117 257 I CA -0.026 61.276 61.300 0.002 0.000 1.317 257 I CB 0.820 38.808 38.000 -0.020 0.000 1.431 257 I HN 0.490 nan 8.210 nan 0.000 0.521 258 V N 2.851 122.786 119.914 0.034 0.000 3.608 258 V HA 0.450 4.600 4.120 0.050 0.000 0.269 258 V C 0.814 176.947 176.094 0.065 0.000 1.245 258 V CA 0.331 62.656 62.300 0.042 0.000 1.138 258 V CB -0.528 31.314 31.823 0.031 0.000 0.841 258 V HN 0.677 nan 8.190 nan 0.000 0.451 259 G N -0.539 108.313 108.800 0.086 0.000 2.746 259 G HA2 0.544 4.534 3.960 0.050 0.000 0.297 259 G HA3 0.544 4.534 3.960 0.050 0.000 0.297 259 G C -2.242 172.772 174.900 0.190 0.000 1.426 259 G CA -0.572 44.599 45.100 0.118 0.000 0.989 259 G HN 0.290 nan 8.290 nan 0.000 0.520 260 Y N 1.509 121.830 120.300 0.035 0.000 2.301 260 Y HA 0.643 5.222 4.550 0.048 0.000 0.325 260 Y C -0.120 175.807 175.900 0.045 0.000 1.103 260 Y CA -1.320 56.800 58.100 0.033 0.000 1.182 260 Y CB 1.474 39.953 38.460 0.032 0.000 1.139 260 Y HN 0.819 nan 8.280 nan 0.000 0.443 261 G N 3.056 111.791 108.800 -0.109 0.000 2.388 261 G HA2 0.723 4.713 3.960 0.050 0.000 0.330 261 G HA3 0.723 4.713 3.960 0.050 0.000 0.330 261 G C -1.488 173.246 174.900 -0.276 0.000 1.142 261 G CA -0.549 44.414 45.100 -0.227 0.000 0.908 261 G HN 1.148 nan 8.290 nan 0.000 0.473 262 A N 1.685 124.341 122.820 -0.274 0.000 2.530 262 A HA 0.792 5.142 4.320 0.050 0.000 0.279 262 A C 0.028 177.605 177.584 -0.012 0.000 1.109 262 A CA -0.094 51.919 52.037 -0.040 0.000 0.763 262 A CB 1.039 20.000 19.000 -0.064 0.000 1.257 262 A HN 1.445 nan 8.150 nan 0.000 0.424 263 T N -1.459 113.128 114.554 0.056 0.000 2.742 263 T HA 0.868 5.248 4.350 0.050 0.000 0.282 263 T C -0.175 174.548 174.700 0.038 0.000 1.025 263 T CA -0.626 61.483 62.100 0.014 0.000 1.020 263 T CB 1.859 70.716 68.868 -0.018 0.000 1.317 263 T HN 1.033 nan 8.240 nan 0.000 0.538 264 S N -1.027 114.675 115.700 0.003 0.000 2.536 264 S HA 0.465 4.965 4.470 0.050 0.000 0.287 264 S C -0.171 174.417 174.600 -0.019 0.000 1.101 264 S CA -0.613 57.590 58.200 0.006 0.000 0.950 264 S CB 1.668 64.868 63.200 0.000 0.000 1.056 264 S HN 0.733 nan 8.310 nan 0.000 0.481 265 D N 2.367 122.755 120.400 -0.020 0.000 2.137 265 D HA 0.155 4.825 4.640 0.050 0.000 0.202 265 D C 1.472 177.755 176.300 -0.028 0.000 0.970 265 D CA 1.414 55.390 54.000 -0.039 0.000 0.837 265 D CB -0.444 40.331 40.800 -0.042 0.000 0.981 265 D HN 0.969 nan 8.370 nan 0.000 0.475 266 G N 0.084 108.875 108.800 -0.015 0.000 2.341 266 G HA2 -0.135 3.854 3.960 0.050 0.000 0.292 266 G HA3 -0.135 3.854 3.960 0.050 0.000 0.292 266 G C 0.702 175.593 174.900 -0.015 0.000 1.021 266 G CA 0.955 46.047 45.100 -0.013 0.000 0.905 266 G HN 0.599 nan 8.290 nan 0.000 0.508 267 A N -1.279 121.531 122.820 -0.016 0.000 1.791 267 A HA 0.548 4.898 4.320 0.050 0.000 0.177 267 A C 0.474 178.049 177.584 -0.015 0.000 1.851 267 A CA 0.790 52.816 52.037 -0.018 0.000 1.130 267 A CB 0.684 19.668 19.000 -0.026 0.000 0.958 267 A HN 0.325 nan 8.150 nan 0.000 0.637 268 D N 0.344 120.732 120.400 -0.019 0.000 2.342 268 D HA 0.484 5.154 4.640 0.050 0.000 0.243 268 D C -0.782 175.506 176.300 -0.020 0.000 1.019 268 D CA -0.342 53.646 54.000 -0.020 0.000 0.864 268 D CB 1.430 42.214 40.800 -0.028 0.000 1.315 268 D HN 0.117 nan 8.370 nan 0.000 0.468 269 M N 1.260 120.848 119.600 -0.020 0.000 2.255 269 M HA 0.034 4.544 4.480 0.050 0.000 0.336 269 M C 1.609 177.862 176.300 -0.079 0.000 1.135 269 M CA -0.070 55.220 55.300 -0.017 0.000 1.145 269 M CB 1.278 33.879 32.600 0.003 0.000 1.473 269 M HN 0.540 nan 8.290 nan 0.000 0.462 270 V N -0.809 119.018 119.914 -0.146 0.000 1.106 270 V HA -0.336 3.814 4.120 0.050 0.000 0.035 270 V C 0.505 176.381 176.094 -0.363 0.000 2.098 270 V CA 1.598 63.614 62.300 -0.474 0.000 3.032 270 V CB -2.589 28.949 31.823 -0.475 0.000 1.433 270 V HN 1.026 nan 8.190 nan 0.000 0.979 271 A N 2.794 125.516 122.820 -0.165 0.000 2.301 271 A HA 0.809 5.159 4.320 0.050 0.000 0.298 271 A C -1.595 175.954 177.584 -0.058 0.000 1.185 271 A CA -1.118 50.864 52.037 -0.091 0.000 0.830 271 A CB 0.556 19.522 19.000 -0.056 0.000 1.112 271 A HN 0.670 nan 8.150 nan 0.000 0.508 272 P HA 0.327 nan 4.420 nan 0.000 0.288 272 P C -0.485 176.780 177.300 -0.058 0.000 1.267 272 P CA -0.235 62.838 63.100 -0.044 0.000 0.815 272 P CB 1.582 33.272 31.700 -0.017 0.000 0.989 273 S N 0.854 116.502 115.700 -0.087 0.000 2.475 273 S HA 0.490 4.990 4.470 0.050 0.000 0.298 273 S C 1.511 176.037 174.600 -0.123 0.000 1.119 273 S CA -0.153 57.998 58.200 -0.082 0.000 1.085 273 S CB 1.169 64.327 63.200 -0.069 0.000 1.028 273 S HN 0.515 nan 8.310 nan 0.000 0.489 274 G N 2.647 111.390 108.800 -0.095 0.000 2.491 274 G HA2 -0.317 3.673 3.960 0.050 0.000 0.218 274 G HA3 -0.317 3.673 3.960 0.050 0.000 0.218 274 G C 1.207 176.028 174.900 -0.133 0.000 1.180 274 G CA 1.303 46.337 45.100 -0.109 0.000 0.774 274 G HN 0.993 nan 8.290 nan 0.000 0.562 275 E N 0.647 120.786 120.200 -0.101 0.000 2.114 275 E HA -0.033 4.347 4.350 0.050 0.000 0.199 275 E C 2.432 178.961 176.600 -0.119 0.000 1.008 275 E CA 1.933 58.276 56.400 -0.095 0.000 0.810 275 E CB -1.168 28.490 29.700 -0.070 0.000 0.739 275 E HN 0.286 nan 8.360 nan 0.000 0.456 276 G N 0.379 109.095 108.800 -0.140 0.000 2.442 276 G HA2 -0.232 3.758 3.960 0.050 0.000 0.219 276 G HA3 -0.232 3.758 3.960 0.050 0.000 0.219 276 G C 1.767 176.539 174.900 -0.213 0.000 1.141 276 G CA 1.254 46.264 45.100 -0.149 0.000 0.763 276 G HN 0.530 nan 8.290 nan 0.000 0.554 277 A N 0.069 122.670 122.820 -0.365 0.000 1.898 277 A HA 0.139 4.489 4.320 0.050 0.000 0.216 277 A C 2.601 180.067 177.584 -0.197 0.000 1.181 277 A CA 1.658 53.370 52.037 -0.542 0.000 0.620 277 A CB -0.599 17.857 19.000 -0.907 0.000 0.819 277 A HN 0.239 nan 8.150 nan 0.000 0.442 278 V N 0.124 119.946 119.914 -0.154 0.000 2.287 278 V HA -0.302 3.848 4.120 0.050 0.000 0.248 278 V C 2.659 178.703 176.094 -0.084 0.000 1.053 278 V CA 2.381 64.623 62.300 -0.098 0.000 1.027 278 V CB -0.816 30.952 31.823 -0.092 0.000 0.646 278 V HN 0.522 nan 8.190 nan 0.000 0.447 279 R N -1.220 119.230 120.500 -0.084 0.000 2.096 279 R HA -0.178 4.192 4.340 0.050 0.000 0.235 279 R C 2.416 178.686 176.300 -0.050 0.000 1.127 279 R CA 1.678 57.737 56.100 -0.069 0.000 0.968 279 R CB -0.814 29.445 30.300 -0.069 0.000 0.861 279 R HN 0.571 nan 8.270 nan 0.000 0.440 280 C N 0.699 119.981 119.300 -0.029 0.000 2.432 280 C HA -0.096 4.393 4.460 0.050 0.000 0.277 280 C C 2.619 177.635 174.990 0.043 0.000 1.249 280 C CA 0.930 59.963 59.018 0.025 0.000 1.725 280 C CB -0.680 27.135 27.740 0.124 0.000 2.028 280 C HN 0.467 nan 8.230 nan 0.000 0.477 281 M N -0.041 119.594 119.600 0.058 0.000 2.086 281 M HA -0.164 4.346 4.480 0.050 0.000 0.261 281 M C 2.290 178.580 176.300 -0.016 0.000 1.067 281 M CA 1.890 57.218 55.300 0.048 0.000 1.116 281 M CB -0.494 32.130 32.600 0.040 0.000 1.348 281 M HN 0.346 nan 8.290 nan 0.000 0.407 282 K N 0.087 120.453 120.400 -0.057 0.000 2.063 282 K HA -0.174 4.176 4.320 0.050 0.000 0.208 282 K C 1.966 178.559 176.600 -0.012 0.000 1.048 282 K CA 1.569 57.820 56.287 -0.061 0.000 0.928 282 K CB -0.216 32.240 32.500 -0.073 0.000 0.713 282 K HN 0.310 nan 8.250 nan 0.000 0.442 283 M N 0.009 119.594 119.600 -0.026 0.000 2.213 283 M HA -0.138 4.371 4.480 0.050 0.000 0.263 283 M C 1.868 178.175 176.300 0.012 0.000 1.062 283 M CA 1.581 56.861 55.300 -0.034 0.000 1.105 283 M CB 0.038 32.591 32.600 -0.078 0.000 1.385 283 M HN 0.171 nan 8.290 nan 0.000 0.417 284 A N 0.025 122.861 122.820 0.025 0.000 2.016 284 A HA -0.007 4.342 4.320 0.050 0.000 0.217 284 A C 1.751 179.381 177.584 0.076 0.000 1.162 284 A CA 0.947 53.020 52.037 0.060 0.000 0.662 284 A CB -0.426 18.618 19.000 0.075 0.000 0.812 284 A HN 0.619 nan 8.150 nan 0.000 0.450 285 M N -0.409 119.229 119.600 0.063 0.000 2.494 285 M HA 0.095 4.605 4.480 0.050 0.000 0.232 285 M C 0.536 176.874 176.300 0.065 0.000 1.137 285 M CA 0.103 55.438 55.300 0.058 0.000 1.012 285 M CB 0.050 32.667 32.600 0.029 0.000 1.567 285 M HN 0.385 nan 8.290 nan 0.000 0.486 286 H N 0.767 119.834 119.070 -0.006 0.000 2.955 286 H HA 0.183 4.768 4.556 0.050 0.000 0.290 286 H C 0.951 176.281 175.328 0.004 0.000 1.047 286 H CA 1.602 57.645 56.048 -0.008 0.000 1.484 286 H CB 0.468 30.221 29.762 -0.015 0.000 1.501 286 H HN 0.579 nan 8.280 nan 0.000 0.521 287 G N 4.033 112.622 108.800 -0.352 0.000 2.194 287 G HA2 -0.266 3.724 3.960 0.050 0.000 0.236 287 G HA3 -0.266 3.724 3.960 0.050 0.000 0.236 287 G C 0.001 174.846 174.900 -0.092 0.000 0.987 287 G CA 0.138 45.097 45.100 -0.235 0.000 0.635 287 G HN 0.587 nan 8.290 nan 0.000 0.520 288 V N 2.700 122.585 119.914 -0.049 0.000 2.353 288 V HA 0.391 4.541 4.120 0.050 0.000 0.264 288 V C 1.133 177.220 176.094 -0.012 0.000 1.049 288 V CA 0.184 62.478 62.300 -0.010 0.000 0.896 288 V CB 1.178 33.015 31.823 0.023 0.000 1.025 288 V HN 0.435 nan 8.190 nan 0.000 0.475 289 D N 2.421 122.813 120.400 -0.015 0.000 2.363 289 D HA -0.046 4.624 4.640 0.050 0.000 0.226 289 D C 0.813 177.117 176.300 0.006 0.000 1.020 289 D CA 0.251 54.245 54.000 -0.010 0.000 0.892 289 D CB -0.143 40.648 40.800 -0.015 0.000 0.900 289 D HN 0.591 nan 8.370 nan 0.000 0.531 290 T N -2.331 112.233 114.554 0.016 0.000 2.855 290 T HA 0.614 4.993 4.350 0.050 0.000 0.281 290 T C -2.756 171.969 174.700 0.043 0.000 1.007 290 T CA -2.023 60.092 62.100 0.024 0.000 1.009 290 T CB 1.825 70.706 68.868 0.022 0.000 0.983 290 T HN -0.240 nan 8.240 nan 0.000 0.455 291 P HA 0.302 nan 4.420 nan 0.000 0.272 291 P C -0.386 176.950 177.300 0.061 0.000 1.223 291 P CA -0.779 62.361 63.100 0.066 0.000 0.784 291 P CB 0.359 32.087 31.700 0.047 0.000 0.923 292 I N 2.979 123.596 120.570 0.078 0.000 2.396 292 I HA 0.018 4.218 4.170 0.050 0.000 0.289 292 I C 1.101 177.197 176.117 -0.036 0.000 1.056 292 I CA 0.418 61.738 61.300 0.034 0.000 1.365 292 I CB 0.340 38.371 38.000 0.052 0.000 1.407 292 I HN 0.371 nan 8.210 nan 0.000 0.509 293 D N 5.074 125.477 120.400 0.005 0.000 2.216 293 D HA -0.075 4.595 4.640 0.050 0.000 0.208 293 D C 0.056 176.393 176.300 0.061 0.000 0.960 293 D CA 1.340 55.352 54.000 0.018 0.000 0.861 293 D CB 0.391 41.215 40.800 0.040 0.000 0.985 293 D HN 0.519 nan 8.370 nan 0.000 0.493 294 Y N 0.288 120.540 120.300 -0.081 0.000 2.470 294 Y HA 0.473 5.053 4.550 0.049 0.000 0.341 294 Y C -1.921 173.935 175.900 -0.073 0.000 1.021 294 Y CA -1.074 56.974 58.100 -0.087 0.000 1.025 294 Y CB 1.442 39.852 38.460 -0.084 0.000 1.266 294 Y HN -0.242 nan 8.280 nan 0.000 0.448 295 L N 6.233 126.885 121.223 -0.952 0.000 2.325 295 L HA 0.513 4.883 4.340 0.050 0.000 0.281 295 L C -1.227 175.043 176.870 -1.000 0.000 1.004 295 L CA -0.659 53.742 54.840 -0.731 0.000 0.823 295 L CB 1.136 42.973 42.059 -0.370 0.000 1.236 295 L HN 0.848 nan 8.230 nan 0.000 0.415 296 N N 2.702 121.021 118.700 -0.634 0.000 2.558 296 N HA 0.181 4.951 4.740 0.050 0.000 0.233 296 N C -0.228 175.197 175.510 -0.143 0.000 1.038 296 N CA -0.405 52.474 53.050 -0.286 0.000 0.934 296 N CB 0.767 39.252 38.487 -0.003 0.000 1.175 296 N HN 0.636 nan 8.380 nan 0.000 0.512 297 S N 1.896 117.548 115.700 -0.081 0.000 2.589 297 S HA -0.035 4.465 4.470 0.050 0.000 0.265 297 S C 1.224 175.799 174.600 -0.041 0.000 1.342 297 S CA -0.173 58.027 58.200 -0.001 0.000 1.005 297 S CB 0.971 64.264 63.200 0.154 0.000 0.909 297 S HN 0.788 nan 8.310 nan 0.000 0.555 298 H N 1.943 120.923 119.070 -0.150 0.000 2.395 298 H HA 0.177 4.762 4.556 0.048 0.000 0.299 298 H C 1.503 176.739 175.328 -0.153 0.000 1.070 298 H CA 0.986 56.901 56.048 -0.223 0.000 1.356 298 H CB -1.054 28.537 29.762 -0.286 0.000 1.401 298 H HN 0.990 nan 8.280 nan 0.000 0.524 299 G N 1.139 109.869 108.800 -0.117 0.000 2.741 299 G HA2 -0.285 3.704 3.960 0.050 0.000 0.341 299 G HA3 -0.285 3.704 3.960 0.050 0.000 0.341 299 G C 1.023 175.695 174.900 -0.379 0.000 0.174 299 G CA 1.003 45.959 45.100 -0.240 0.000 1.200 299 G HN 0.758 nan 8.290 nan 0.000 0.461 300 T N -1.033 113.300 114.554 -0.367 0.000 3.129 300 T HA 0.337 4.717 4.350 0.050 0.000 0.251 300 T C 1.352 176.026 174.700 -0.043 0.000 1.117 300 T CA 0.952 62.879 62.100 -0.289 0.000 1.034 300 T CB 0.235 68.938 68.868 -0.275 0.000 0.968 300 T HN 1.652 nan 8.240 nan 0.000 0.526 301 S N 0.570 116.222 115.700 -0.081 0.000 3.461 301 S HA -0.132 4.368 4.470 0.050 0.000 0.282 301 S C 0.230 174.875 174.600 0.075 0.000 1.262 301 S CA 0.608 58.790 58.200 -0.029 0.000 0.853 301 S CB -2.176 61.025 63.200 0.001 0.000 1.048 301 S HN 1.259 nan 8.310 nan 0.000 0.644 302 T N -0.869 113.751 114.554 0.109 0.000 2.867 302 T HA 0.676 5.055 4.350 0.050 0.000 0.282 302 T C -1.369 173.398 174.700 0.111 0.000 1.000 302 T CA -1.543 60.646 62.100 0.149 0.000 1.042 302 T CB 1.612 70.612 68.868 0.219 0.000 0.973 302 T HN -0.056 nan 8.240 nan 0.000 0.465 303 P HA -0.141 nan 4.420 nan 0.000 0.215 303 P C 1.653 179.004 177.300 0.084 0.000 1.163 303 P CA 0.708 63.858 63.100 0.083 0.000 0.894 303 P CB -0.048 31.696 31.700 0.072 0.000 0.791 304 V N -0.299 119.666 119.914 0.085 0.000 2.273 304 V HA -0.091 4.059 4.120 0.050 0.000 0.242 304 V C 2.663 178.816 176.094 0.099 0.000 1.035 304 V CA 2.412 64.758 62.300 0.077 0.000 1.013 304 V CB -1.976 29.881 31.823 0.058 0.000 0.652 304 V HN 0.151 nan 8.190 nan 0.000 0.452 305 G N 0.086 108.961 108.800 0.125 0.000 2.513 305 G HA2 -0.338 3.651 3.960 0.050 0.000 0.219 305 G HA3 -0.338 3.651 3.960 0.050 0.000 0.219 305 G C 1.183 176.198 174.900 0.191 0.000 1.160 305 G CA 1.467 46.670 45.100 0.171 0.000 0.767 305 G HN 0.511 nan 8.290 nan 0.000 0.571 306 D N 0.063 120.562 120.400 0.165 0.000 2.106 306 D HA -0.151 4.519 4.640 0.050 0.000 0.191 306 D C 2.913 179.380 176.300 0.278 0.000 0.997 306 D CA 2.021 56.141 54.000 0.200 0.000 0.834 306 D CB -0.741 40.132 40.800 0.122 0.000 0.956 306 D HN 0.373 nan 8.370 nan 0.000 0.448 307 V N -1.012 119.019 119.914 0.196 0.000 2.667 307 V HA -0.086 4.064 4.120 0.050 0.000 0.252 307 V C 2.130 178.291 176.094 0.112 0.000 1.065 307 V CA 1.410 63.798 62.300 0.147 0.000 1.083 307 V CB -0.583 31.299 31.823 0.099 0.000 0.692 307 V HN -0.024 nan 8.190 nan 0.000 0.468 308 K N 0.780 121.244 120.400 0.107 0.000 2.057 308 K HA -0.188 4.162 4.320 0.050 0.000 0.207 308 K C 2.310 178.957 176.600 0.079 0.000 1.049 308 K CA 1.839 58.167 56.287 0.068 0.000 0.931 308 K CB -0.259 32.269 32.500 0.048 0.000 0.714 308 K HN 0.699 nan 8.250 nan 0.000 0.440 309 E N -0.159 120.134 120.200 0.155 0.000 2.110 309 E HA -0.194 4.186 4.350 0.050 0.000 0.193 309 E C 1.683 178.384 176.600 0.169 0.000 0.988 309 E CA 0.808 57.334 56.400 0.211 0.000 0.804 309 E CB 0.103 30.020 29.700 0.362 0.000 0.745 309 E HN 0.108 nan 8.360 nan 0.000 0.458 310 L N 0.916 122.225 121.223 0.143 0.000 1.989 310 L HA -0.158 4.212 4.340 0.050 0.000 0.211 310 L C 2.536 179.442 176.870 0.060 0.000 1.071 310 L CA 2.077 56.960 54.840 0.071 0.000 0.749 310 L CB -1.641 40.427 42.059 0.016 0.000 0.890 310 L HN 0.199 nan 8.230 nan 0.000 0.431 311 A N -0.607 122.243 122.820 0.050 0.000 1.917 311 A HA -0.215 4.135 4.320 0.050 0.000 0.219 311 A C 2.499 180.101 177.584 0.029 0.000 1.182 311 A CA 2.180 54.236 52.037 0.031 0.000 0.633 311 A CB -0.847 18.165 19.000 0.020 0.000 0.819 311 A HN 0.438 nan 8.150 nan 0.000 0.448 312 A N -0.114 122.724 122.820 0.029 0.000 1.877 312 A HA -0.108 4.242 4.320 0.050 0.000 0.216 312 A C 2.151 179.763 177.584 0.048 0.000 1.186 312 A CA 1.582 53.624 52.037 0.009 0.000 0.620 312 A CB -0.635 18.353 19.000 -0.020 0.000 0.822 312 A HN 0.508 nan 8.150 nan 0.000 0.443 313 I N -1.258 119.386 120.570 0.122 0.000 2.163 313 I HA -0.274 3.926 4.170 0.050 0.000 0.243 313 I C 2.769 179.031 176.117 0.243 0.000 1.085 313 I CA 1.789 63.231 61.300 0.237 0.000 1.347 313 I CB -0.316 37.835 38.000 0.251 0.000 1.044 313 I HN 0.332 nan 8.210 nan 0.000 0.408 314 R N 0.757 121.342 120.500 0.141 0.000 2.081 314 R HA -0.255 4.115 4.340 0.050 0.000 0.235 314 R C 2.236 178.576 176.300 0.066 0.000 1.131 314 R CA 1.902 58.069 56.100 0.111 0.000 0.960 314 R CB -0.123 30.211 30.300 0.057 0.000 0.856 314 R HN 0.277 nan 8.270 nan 0.000 0.436 315 E N -0.377 119.838 120.200 0.024 0.000 2.110 315 E HA -0.141 4.239 4.350 0.050 0.000 0.193 315 E C 1.643 178.204 176.600 -0.065 0.000 0.988 315 E CA 1.550 57.939 56.400 -0.017 0.000 0.804 315 E CB 0.006 29.688 29.700 -0.030 0.000 0.745 315 E HN 0.166 nan 8.360 nan 0.000 0.458 316 V N -0.273 119.570 119.914 -0.120 0.000 2.283 316 V HA -0.160 3.990 4.120 0.050 0.000 0.243 316 V C 1.925 177.755 176.094 -0.439 0.000 1.039 316 V CA 1.984 64.082 62.300 -0.336 0.000 1.016 316 V CB -0.576 30.924 31.823 -0.538 0.000 0.650 316 V HN 0.255 nan 8.190 nan 0.000 0.449 317 F N -0.245 119.705 119.950 0.001 0.000 2.164 317 F HA 0.473 5.029 4.527 0.049 0.000 0.287 317 F C 1.948 177.746 175.800 -0.003 0.000 1.086 317 F CA 1.221 59.220 58.000 -0.001 0.000 1.249 317 F CB -0.864 38.133 39.000 -0.005 0.000 1.059 317 F HN 0.317 nan 8.300 nan 0.000 0.490 318 G N 0.240 109.155 108.800 0.192 0.000 2.728 318 G HA2 -0.306 3.684 3.960 0.050 0.000 0.269 318 G HA3 -0.306 3.684 3.960 0.050 0.000 0.269 318 G C -0.261 174.696 174.900 0.094 0.000 1.334 318 G CA 0.216 45.376 45.100 0.100 0.000 0.974 318 G HN 0.219 nan 8.290 nan 0.000 0.550 319 D N 1.208 121.651 120.400 0.072 0.000 2.889 319 D HA 0.552 5.222 4.640 0.050 0.000 0.243 319 D C 0.960 177.295 176.300 0.058 0.000 1.270 319 D CA 0.222 54.252 54.000 0.050 0.000 0.838 319 D CB 0.513 41.332 40.800 0.032 0.000 1.040 319 D HN 0.327 nan 8.370 nan 0.000 0.480 320 K N -0.492 119.966 120.400 0.096 0.000 2.625 320 K HA 0.109 4.459 4.320 0.050 0.000 0.190 320 K C -0.299 176.313 176.600 0.019 0.000 1.174 320 K CA -0.220 56.125 56.287 0.097 0.000 1.103 320 K CB 0.480 33.090 32.500 0.183 0.000 0.900 320 K HN -0.018 nan 8.250 nan 0.000 0.540 321 S N 2.308 117.989 115.700 -0.031 0.000 2.546 321 S HA 0.143 4.643 4.470 0.050 0.000 0.290 321 S C -1.862 172.532 174.600 -0.343 0.000 1.290 321 S CA -0.845 57.213 58.200 -0.236 0.000 1.069 321 S CB 0.207 63.343 63.200 -0.107 0.000 0.846 321 S HN 0.185 nan 8.310 nan 0.000 0.495 322 P HA 0.374 nan 4.420 nan 0.000 0.279 322 P C -0.894 176.265 177.300 -0.235 0.000 1.276 322 P CA -0.723 62.142 63.100 -0.390 0.000 0.801 322 P CB 0.484 31.870 31.700 -0.524 0.000 1.127 323 A N 0.959 123.711 122.820 -0.113 0.000 2.450 323 A HA 0.455 4.805 4.320 0.050 0.000 0.255 323 A C 0.309 177.860 177.584 -0.055 0.000 1.096 323 A CA -0.181 51.844 52.037 -0.019 0.000 0.778 323 A CB -0.783 18.274 19.000 0.095 0.000 1.031 323 A HN 0.433 nan 8.150 nan 0.000 0.494 324 I N 1.576 122.114 120.570 -0.053 0.000 2.740 324 I HA 0.638 4.838 4.170 0.050 0.000 0.303 324 I C 0.189 176.349 176.117 0.072 0.000 1.044 324 I CA -0.374 60.868 61.300 -0.097 0.000 1.064 324 I CB 2.421 40.345 38.000 -0.125 0.000 1.249 324 I HN 0.761 nan 8.210 nan 0.000 0.433 325 S N 3.239 119.005 115.700 0.110 0.000 2.560 325 S HA 0.722 5.221 4.470 0.050 0.000 0.283 325 S C -1.243 173.469 174.600 0.187 0.000 1.141 325 S CA -0.737 57.599 58.200 0.226 0.000 0.902 325 S CB 1.645 65.032 63.200 0.311 0.000 1.104 325 S HN 0.840 nan 8.310 nan 0.000 0.454 326 A N 2.904 125.822 122.820 0.164 0.000 2.412 326 A HA 0.590 4.940 4.320 0.050 0.000 0.334 326 A C 1.189 178.773 177.584 0.001 0.000 1.419 326 A CA -0.152 51.903 52.037 0.029 0.000 0.930 326 A CB -0.268 18.643 19.000 -0.149 0.000 1.149 326 A HN 1.519 nan 8.150 nan 0.000 0.515 327 T N -0.417 114.154 114.554 0.029 0.000 3.155 327 T HA -0.045 4.335 4.350 0.050 0.000 0.264 327 T C 1.242 175.915 174.700 -0.045 0.000 1.160 327 T CA 1.130 63.222 62.100 -0.013 0.000 1.075 327 T CB -0.293 68.570 68.868 -0.008 0.000 0.921 327 T HN 0.603 nan 8.240 nan 0.000 0.533 328 K N 0.617 120.977 120.400 -0.066 0.000 2.366 328 K HA 0.300 4.650 4.320 0.050 0.000 0.198 328 K C 2.461 179.021 176.600 -0.067 0.000 1.044 328 K CA 0.621 56.857 56.287 -0.085 0.000 0.973 328 K CB -0.213 32.181 32.500 -0.178 0.000 0.767 328 K HN 0.457 nan 8.250 nan 0.000 0.475 329 A N 0.506 123.281 122.820 -0.075 0.000 2.121 329 A HA -0.090 4.260 4.320 0.050 0.000 0.218 329 A C 1.876 179.434 177.584 -0.042 0.000 1.154 329 A CA 1.171 53.171 52.037 -0.062 0.000 0.679 329 A CB -0.179 18.783 19.000 -0.063 0.000 0.795 329 A HN 0.194 nan 8.150 nan 0.000 0.458 330 M N -1.548 118.023 119.600 -0.049 0.000 2.556 330 M HA -0.030 4.480 4.480 0.050 0.000 0.259 330 M C 2.440 178.714 176.300 -0.042 0.000 1.175 330 M CA 1.664 56.932 55.300 -0.053 0.000 1.202 330 M CB -0.008 32.537 32.600 -0.091 0.000 1.298 330 M HN 0.560 nan 8.290 nan 0.000 0.492 331 T N -1.927 112.599 114.554 -0.047 0.000 3.035 331 T HA 0.376 4.756 4.350 0.050 0.000 0.259 331 T C 1.043 175.755 174.700 0.021 0.000 1.078 331 T CA 0.645 62.737 62.100 -0.013 0.000 1.132 331 T CB -0.141 68.739 68.868 0.021 0.000 0.900 331 T HN 0.578 nan 8.240 nan 0.000 0.480 332 G N 0.903 109.718 108.800 0.024 0.000 2.710 332 G HA2 -0.084 3.906 3.960 0.050 0.000 0.668 332 G HA3 -0.084 3.906 3.960 0.050 0.000 0.668 332 G C -0.921 174.013 174.900 0.058 0.000 1.320 332 G CA -0.314 44.828 45.100 0.070 0.000 0.860 332 G HN 0.802 nan 8.290 nan 0.000 0.538 333 H N 0.873 119.907 119.070 -0.060 0.000 2.724 333 H HA 0.583 5.172 4.556 0.054 0.000 0.278 333 H C 1.677 176.879 175.328 -0.210 0.000 1.159 333 H CA -0.010 55.886 56.048 -0.254 0.000 1.254 333 H CB 0.441 29.780 29.762 -0.705 0.000 1.412 333 H HN 0.822 nan 8.280 nan 0.000 0.488 334 S N 4.616 120.391 115.700 0.125 0.000 2.754 334 S HA 0.080 4.579 4.470 0.050 0.000 0.223 334 S C 1.395 175.968 174.600 -0.045 0.000 0.951 334 S CA 0.102 58.302 58.200 -0.000 0.000 0.954 334 S CB -0.612 62.581 63.200 -0.011 0.000 0.780 334 S HN 0.714 nan 8.310 nan 0.000 0.509 335 L N -0.004 121.154 121.223 -0.109 0.000 4.638 335 L HA -0.360 4.010 4.340 0.050 0.000 0.053 335 L C 2.295 179.162 176.870 -0.004 0.000 3.458 335 L CA 1.511 56.209 54.840 -0.237 0.000 1.370 335 L CB -2.102 39.737 42.059 -0.367 0.000 3.074 335 L HN 0.421 nan 8.230 nan 0.000 0.881 336 G N -1.087 107.701 108.800 -0.021 0.000 2.479 336 G HA2 0.016 4.006 3.960 0.050 0.000 0.220 336 G HA3 0.016 4.006 3.960 0.050 0.000 0.220 336 G C 1.266 176.175 174.900 0.015 0.000 1.115 336 G CA 1.346 46.458 45.100 0.020 0.000 0.757 336 G HN 0.863 nan 8.290 nan 0.000 0.560 337 A N 0.252 123.074 122.820 0.002 0.000 2.195 337 A HA 0.656 5.006 4.320 0.050 0.000 0.210 337 A C 2.546 180.099 177.584 -0.053 0.000 1.165 337 A CA 1.249 53.275 52.037 -0.019 0.000 0.806 337 A CB -0.188 18.803 19.000 -0.015 0.000 0.847 337 A HN 0.535 nan 8.150 nan 0.000 0.482 338 A N 0.111 122.917 122.820 -0.024 0.000 1.940 338 A HA 0.079 4.429 4.320 0.050 0.000 0.219 338 A C 2.301 179.815 177.584 -0.116 0.000 1.176 338 A CA 1.922 53.924 52.037 -0.058 0.000 0.631 338 A CB -1.200 17.790 19.000 -0.017 0.000 0.814 338 A HN 0.649 nan 8.150 nan 0.000 0.446 339 G N -0.936 107.810 108.800 -0.090 0.000 2.433 339 G HA2 -0.136 3.854 3.960 0.050 0.000 0.216 339 G HA3 -0.136 3.854 3.960 0.050 0.000 0.216 339 G C 1.650 176.457 174.900 -0.154 0.000 1.186 339 G CA 1.293 46.322 45.100 -0.118 0.000 0.779 339 G HN 0.597 nan 8.290 nan 0.000 0.543 340 V N 0.005 119.830 119.914 -0.148 0.000 2.488 340 V HA -0.079 4.071 4.120 0.050 0.000 0.246 340 V C 2.686 178.621 176.094 -0.265 0.000 1.046 340 V CA 2.355 64.551 62.300 -0.173 0.000 1.053 340 V CB -0.201 31.544 31.823 -0.131 0.000 0.679 340 V HN 0.483 nan 8.190 nan 0.000 0.458 341 Q N -0.359 119.252 119.800 -0.315 0.000 2.050 341 Q HA -0.263 4.107 4.340 0.050 0.000 0.202 341 Q C 2.196 177.589 176.000 -1.012 0.000 0.980 341 Q CA 2.284 57.752 55.803 -0.558 0.000 0.840 341 Q CB -0.123 28.360 28.738 -0.426 0.000 0.898 341 Q HN 0.710 nan 8.270 nan 0.000 0.424 342 E N -0.072 119.737 120.200 -0.652 0.000 2.208 342 E HA -0.113 4.266 4.350 0.050 0.000 0.193 342 E C 1.762 178.202 176.600 -0.265 0.000 0.988 342 E CA 0.674 56.800 56.400 -0.456 0.000 0.828 342 E CB 0.035 29.639 29.700 -0.160 0.000 0.763 342 E HN 0.334 nan 8.360 nan 0.000 0.478 343 A N 0.779 123.447 122.820 -0.253 0.000 1.929 343 A HA -0.117 4.232 4.320 0.050 0.000 0.216 343 A C 2.086 179.569 177.584 -0.169 0.000 1.176 343 A CA 0.766 52.706 52.037 -0.161 0.000 0.628 343 A CB -0.349 18.557 19.000 -0.156 0.000 0.816 343 A HN 0.147 nan 8.150 nan 0.000 0.444 344 I N -1.301 119.109 120.570 -0.268 0.000 2.252 344 I HA -0.253 3.947 4.170 0.050 0.000 0.245 344 I C 2.279 178.354 176.117 -0.069 0.000 1.102 344 I CA 1.207 62.374 61.300 -0.221 0.000 1.385 344 I CB -0.401 37.440 38.000 -0.264 0.000 1.064 344 I HN 0.374 nan 8.210 nan 0.000 0.414 345 Y N 0.689 120.963 120.300 -0.043 0.000 2.181 345 Y HA -0.187 4.392 4.550 0.050 0.000 0.288 345 Y C 2.960 178.831 175.900 -0.047 0.000 1.146 345 Y CA 0.718 58.802 58.100 -0.027 0.000 1.164 345 Y CB -1.401 37.050 38.460 -0.015 0.000 0.982 345 Y HN 0.086 nan 8.280 nan 0.000 0.515 346 S N -0.080 115.693 115.700 0.122 0.000 2.370 346 S HA -0.142 4.358 4.470 0.050 0.000 0.226 346 S C 2.042 176.658 174.600 0.026 0.000 1.033 346 S CA 1.095 59.349 58.200 0.090 0.000 1.011 346 S CB -0.512 62.748 63.200 0.099 0.000 0.852 346 S HN 0.181 nan 8.310 nan 0.000 0.457 347 L N 1.397 122.624 121.223 0.007 0.000 2.083 347 L HA 0.047 4.417 4.340 0.050 0.000 0.209 347 L C 2.043 178.972 176.870 0.098 0.000 1.083 347 L CA 1.407 56.252 54.840 0.010 0.000 0.752 347 L CB -1.154 40.836 42.059 -0.116 0.000 0.899 347 L HN 0.322 nan 8.230 nan 0.000 0.433 348 L N -1.908 119.390 121.223 0.125 0.000 2.093 348 L HA -0.195 4.175 4.340 0.050 0.000 0.208 348 L C 2.423 179.461 176.870 0.280 0.000 1.085 348 L CA 0.993 56.019 54.840 0.310 0.000 0.755 348 L CB -0.305 41.918 42.059 0.273 0.000 0.904 348 L HN 0.264 nan 8.230 nan 0.000 0.435 349 M N -0.995 118.544 119.600 -0.102 0.000 2.319 349 M HA -0.184 4.325 4.480 0.050 0.000 0.265 349 M C 2.224 178.396 176.300 -0.213 0.000 1.068 349 M CA 1.395 56.362 55.300 -0.553 0.000 1.118 349 M CB -0.061 32.009 32.600 -0.883 0.000 1.395 349 M HN 0.257 nan 8.290 nan 0.000 0.435 350 L N -0.048 121.138 121.223 -0.062 0.000 2.044 350 L HA -0.181 4.188 4.340 0.050 0.000 0.205 350 L C 2.341 179.231 176.870 0.034 0.000 1.075 350 L CA 1.595 56.431 54.840 -0.006 0.000 0.747 350 L CB -0.246 41.830 42.059 0.030 0.000 0.903 350 L HN 0.261 nan 8.230 nan 0.000 0.435 351 E N -0.831 119.418 120.200 0.082 0.000 2.204 351 E HA -0.209 4.170 4.350 0.050 0.000 0.194 351 E C 1.606 178.086 176.600 -0.200 0.000 0.989 351 E CA 1.224 57.615 56.400 -0.016 0.000 0.824 351 E CB 0.117 29.862 29.700 0.075 0.000 0.756 351 E HN 0.518 nan 8.360 nan 0.000 0.477 352 H N -1.625 117.550 119.070 0.176 0.000 2.672 352 H HA 0.269 4.854 4.556 0.049 0.000 0.277 352 H C 0.663 176.140 175.328 0.248 0.000 1.074 352 H CA 0.369 56.554 56.048 0.229 0.000 1.173 352 H CB 0.881 30.846 29.762 0.338 0.000 1.558 352 H HN 0.254 nan 8.280 nan 0.000 0.539 353 G N 2.159 111.087 108.800 0.213 0.000 2.338 353 G HA2 -0.275 3.715 3.960 0.050 0.000 0.296 353 G HA3 -0.275 3.715 3.960 0.050 0.000 0.296 353 G C -0.146 174.876 174.900 0.203 0.000 1.040 353 G CA 0.894 46.077 45.100 0.138 0.000 1.004 353 G HN 0.525 nan 8.290 nan 0.000 0.509 354 F N -2.031 117.903 119.950 -0.026 0.000 2.662 354 F HA 0.829 5.386 4.527 0.049 0.000 0.312 354 F C -0.771 174.932 175.800 -0.161 0.000 1.113 354 F CA -2.329 55.632 58.000 -0.066 0.000 0.951 354 F CB 1.254 40.227 39.000 -0.045 0.000 1.344 354 F HN 0.007 nan 8.300 nan 0.000 0.462 355 I N 2.803 123.248 120.570 -0.208 0.000 2.389 355 I HA 0.591 4.791 4.170 0.050 0.000 0.288 355 I C 0.156 176.184 176.117 -0.148 0.000 0.999 355 I CA -1.020 60.007 61.300 -0.455 0.000 1.129 355 I CB 1.614 39.467 38.000 -0.245 0.000 1.288 355 I HN 0.968 nan 8.210 nan 0.000 0.444 356 A N 9.200 131.856 122.820 -0.273 0.000 2.445 356 A HA 0.455 4.805 4.320 0.050 0.000 0.242 356 A C -2.340 175.273 177.584 0.048 0.000 1.075 356 A CA -0.869 51.199 52.037 0.052 0.000 0.777 356 A CB -0.405 18.596 19.000 0.001 0.000 1.013 356 A HN 0.421 nan 8.150 nan 0.000 0.493 357 P HA 0.174 nan 4.420 nan 0.000 0.277 357 P C -0.414 176.925 177.300 0.065 0.000 1.240 357 P CA -0.328 62.810 63.100 0.064 0.000 0.798 357 P CB 1.182 32.910 31.700 0.046 0.000 0.979 358 S N 1.943 117.693 115.700 0.083 0.000 2.464 358 S HA 0.388 4.887 4.470 0.050 0.000 0.313 358 S C 0.560 175.198 174.600 0.064 0.000 1.078 358 S CA -0.793 57.464 58.200 0.094 0.000 1.096 358 S CB -1.383 61.918 63.200 0.169 0.000 1.032 358 S HN 0.339 nan 8.310 nan 0.000 0.498 359 I N 1.701 122.288 120.570 0.029 0.000 3.021 359 I HA 0.485 4.685 4.170 0.050 0.000 0.303 359 I C 0.341 176.459 176.117 0.002 0.000 1.044 359 I CA -0.510 60.797 61.300 0.013 0.000 1.266 359 I CB 0.368 38.365 38.000 -0.004 0.000 1.447 359 I HN 0.488 nan 8.210 nan 0.000 0.593 360 N N 1.480 120.177 118.700 -0.004 0.000 2.782 360 N HA -0.171 4.599 4.740 0.050 0.000 0.251 360 N C -0.430 175.080 175.510 0.000 0.000 1.101 360 N CA 0.999 54.038 53.050 -0.020 0.000 0.764 360 N CB -1.462 36.987 38.487 -0.062 0.000 1.122 360 N HN 0.635 nan 8.380 nan 0.000 0.561 361 I N 1.555 122.144 120.570 0.032 0.000 2.206 361 I HA 0.028 4.228 4.170 0.050 0.000 0.292 361 I C 1.474 177.625 176.117 0.057 0.000 1.156 361 I CA -0.172 61.163 61.300 0.058 0.000 1.356 361 I CB 0.079 38.132 38.000 0.088 0.000 1.494 361 I HN 0.040 nan 8.210 nan 0.000 0.601 362 E N 3.382 123.618 120.200 0.059 0.000 2.268 362 E HA -0.111 4.269 4.350 0.050 0.000 0.195 362 E C 0.514 177.166 176.600 0.087 0.000 0.995 362 E CA 0.707 57.147 56.400 0.067 0.000 0.836 362 E CB 0.311 30.055 29.700 0.073 0.000 0.763 362 E HN 0.593 nan 8.360 nan 0.000 0.491 363 E N 0.986 121.247 120.200 0.102 0.000 2.361 363 E HA 0.174 4.554 4.350 0.050 0.000 0.270 363 E C -1.151 175.486 176.600 0.062 0.000 0.911 363 E CA -0.320 56.135 56.400 0.092 0.000 0.818 363 E CB 1.219 31.003 29.700 0.140 0.000 1.332 363 E HN -0.023 nan 8.360 nan 0.000 0.402 364 L N 3.979 125.233 121.223 0.051 0.000 2.513 364 L HA 0.078 4.448 4.340 0.050 0.000 0.272 364 L C 0.353 177.240 176.870 0.029 0.000 1.187 364 L CA 0.668 55.536 54.840 0.046 0.000 0.895 364 L CB 0.527 42.603 42.059 0.029 0.000 1.147 364 L HN 0.768 nan 8.230 nan 0.000 0.483 365 D N 3.744 124.169 120.400 0.042 0.000 2.423 365 D HA -0.080 4.590 4.640 0.050 0.000 0.238 365 D C 0.912 177.219 176.300 0.013 0.000 1.142 365 D CA 0.073 54.088 54.000 0.025 0.000 0.884 365 D CB 1.034 41.873 40.800 0.064 0.000 1.199 365 D HN 0.604 nan 8.370 nan 0.000 0.438 366 E N 1.143 121.346 120.200 0.005 0.000 2.085 366 E HA -0.231 4.148 4.350 0.050 0.000 0.194 366 E C 1.946 178.547 176.600 0.002 0.000 0.994 366 E CA 1.094 57.496 56.400 0.003 0.000 0.801 366 E CB 0.163 29.865 29.700 0.004 0.000 0.743 366 E HN 0.516 nan 8.360 nan 0.000 0.453 367 Q N -0.202 119.604 119.800 0.009 0.000 2.170 367 Q HA -0.087 4.282 4.340 0.050 0.000 0.203 367 Q C 1.565 177.557 176.000 -0.015 0.000 0.976 367 Q CA 1.132 56.940 55.803 0.007 0.000 0.858 367 Q CB -0.162 28.591 28.738 0.026 0.000 0.907 367 Q HN 0.172 nan 8.270 nan 0.000 0.433 368 A N 1.098 123.897 122.820 -0.033 0.000 2.416 368 A HA 0.406 4.756 4.320 0.050 0.000 0.252 368 A C 1.435 178.974 177.584 -0.076 0.000 1.353 368 A CA 0.540 52.517 52.037 -0.100 0.000 0.996 368 A CB -0.606 18.290 19.000 -0.174 0.000 0.961 368 A HN 0.303 nan 8.150 nan 0.000 0.523 369 A N 0.601 123.396 122.820 -0.041 0.000 3.002 369 A HA 0.223 4.573 4.320 0.050 0.000 0.169 369 A C 1.718 179.281 177.584 -0.035 0.000 0.967 369 A CA 0.978 52.998 52.037 -0.029 0.000 1.052 369 A CB -1.405 17.586 19.000 -0.015 0.000 0.833 369 A HN 1.202 nan 8.150 nan 0.000 0.565 370 G N -0.460 108.325 108.800 -0.025 0.000 2.734 370 G HA2 0.433 4.422 3.960 0.050 0.000 0.287 370 G HA3 0.433 4.422 3.960 0.050 0.000 0.287 370 G C -0.656 174.223 174.900 -0.036 0.000 0.728 370 G CA 0.193 45.279 45.100 -0.024 0.000 1.999 370 G HN 0.354 nan 8.290 nan 0.000 0.535 371 L N 0.113 121.304 121.223 -0.053 0.000 2.540 371 L HA 0.341 4.711 4.340 0.050 0.000 0.256 371 L C -0.088 176.736 176.870 -0.076 0.000 1.001 371 L CA -0.724 54.071 54.840 -0.075 0.000 0.843 371 L CB 2.143 44.134 42.059 -0.113 0.000 1.436 371 L HN 0.296 nan 8.230 nan 0.000 0.410 372 N N 2.118 120.769 118.700 -0.081 0.000 2.918 372 N HA 0.310 5.080 4.740 0.050 0.000 0.247 372 N C -1.055 174.421 175.510 -0.058 0.000 1.117 372 N CA -0.330 52.685 53.050 -0.059 0.000 1.005 372 N CB 0.355 38.812 38.487 -0.051 0.000 1.297 372 N HN 0.399 nan 8.380 nan 0.000 0.513 373 I N 3.723 124.256 120.570 -0.062 0.000 2.269 373 I HA 0.112 4.312 4.170 0.050 0.000 0.293 373 I C 0.369 176.498 176.117 0.019 0.000 1.106 373 I CA -0.418 60.855 61.300 -0.045 0.000 1.248 373 I CB 0.651 38.594 38.000 -0.094 0.000 1.444 373 I HN 0.061 nan 8.210 nan 0.000 0.497 374 V N 6.862 126.808 119.914 0.054 0.000 2.485 374 V HA 0.012 4.162 4.120 0.050 0.000 0.287 374 V C 1.507 177.645 176.094 0.074 0.000 1.022 374 V CA 0.368 62.707 62.300 0.065 0.000 1.067 374 V CB 0.669 32.544 31.823 0.086 0.000 0.967 374 V HN 0.872 nan 8.190 nan 0.000 0.479 375 T N 0.706 115.294 114.554 0.056 0.000 3.085 375 T HA 0.371 4.750 4.350 0.050 0.000 0.264 375 T C 0.184 174.909 174.700 0.042 0.000 1.019 375 T CA -0.251 61.881 62.100 0.054 0.000 0.910 375 T CB 0.204 69.100 68.868 0.047 0.000 1.059 375 T HN 0.590 nan 8.240 nan 0.000 0.542 376 E N 0.951 121.176 120.200 0.042 0.000 2.340 376 E HA 0.454 4.834 4.350 0.050 0.000 0.273 376 E C -1.084 175.544 176.600 0.046 0.000 0.891 376 E CA -0.609 55.811 56.400 0.035 0.000 0.757 376 E CB 1.873 31.589 29.700 0.026 0.000 1.231 376 E HN 0.044 nan 8.360 nan 0.000 0.439 377 T N 2.080 116.661 114.554 0.045 0.000 2.793 377 T HA 0.197 4.577 4.350 0.050 0.000 0.289 377 T C -0.113 174.630 174.700 0.071 0.000 0.956 377 T CA 0.241 62.387 62.100 0.077 0.000 1.177 377 T CB 0.044 68.932 68.868 0.032 0.000 0.897 377 T HN 0.419 nan 8.240 nan 0.000 0.533 378 T N 1.755 116.368 114.554 0.098 0.000 2.841 378 T HA 0.348 4.727 4.350 0.050 0.000 0.285 378 T C -0.858 173.903 174.700 0.100 0.000 0.991 378 T CA -1.138 61.005 62.100 0.072 0.000 0.966 378 T CB 1.033 69.927 68.868 0.044 0.000 0.962 378 T HN 0.279 nan 8.240 nan 0.000 0.438 379 D N 3.085 123.536 120.400 0.086 0.000 2.390 379 D HA 0.455 5.124 4.640 0.050 0.000 0.249 379 D C 0.227 176.566 176.300 0.065 0.000 1.144 379 D CA 0.231 54.292 54.000 0.100 0.000 0.880 379 D CB 0.856 41.696 40.800 0.067 0.000 1.182 379 D HN 0.636 nan 8.370 nan 0.000 0.451 380 R N 1.085 121.623 120.500 0.063 0.000 2.604 380 R HA 0.097 4.467 4.340 0.050 0.000 0.261 380 R C -1.257 175.058 176.300 0.025 0.000 1.080 380 R CA -0.603 55.515 56.100 0.031 0.000 0.917 380 R CB 1.444 31.751 30.300 0.011 0.000 1.252 380 R HN 0.225 nan 8.270 nan 0.000 0.456 381 E N 5.326 125.538 120.200 0.020 0.000 2.003 381 E HA 0.141 4.520 4.350 0.050 0.000 0.279 381 E C -0.706 175.899 176.600 0.009 0.000 1.132 381 E CA -0.065 56.345 56.400 0.017 0.000 0.888 381 E CB 0.356 30.065 29.700 0.015 0.000 1.056 381 E HN 0.395 nan 8.360 nan 0.000 0.399 382 L N 2.806 124.030 121.223 0.002 0.000 2.379 382 L HA 0.313 4.682 4.340 0.050 0.000 0.269 382 L C 1.248 178.124 176.870 0.010 0.000 1.084 382 L CA -0.389 54.453 54.840 0.002 0.000 0.802 382 L CB 1.486 43.534 42.059 -0.018 0.000 1.175 382 L HN 0.419 nan 8.230 nan 0.000 0.448 383 T N -1.581 112.983 114.554 0.018 0.000 3.115 383 T HA 0.090 4.469 4.350 0.050 0.000 0.256 383 T C 0.258 174.972 174.700 0.025 0.000 0.970 383 T CA 0.233 62.343 62.100 0.017 0.000 1.010 383 T CB 0.709 69.586 68.868 0.014 0.000 1.151 383 T HN 0.602 nan 8.240 nan 0.000 0.479 384 T N 3.063 117.637 114.554 0.034 0.000 2.841 384 T HA 0.688 5.068 4.350 0.050 0.000 0.285 384 T C -0.680 174.055 174.700 0.058 0.000 0.991 384 T CA -0.729 61.396 62.100 0.042 0.000 0.966 384 T CB 2.059 70.953 68.868 0.043 0.000 0.962 384 T HN 0.239 nan 8.240 nan 0.000 0.438 385 V N 0.975 120.928 119.914 0.066 0.000 2.864 385 V HA 0.866 5.016 4.120 0.050 0.000 0.314 385 V C -0.596 175.529 176.094 0.052 0.000 1.073 385 V CA -1.266 61.087 62.300 0.089 0.000 0.956 385 V CB 2.134 34.048 31.823 0.153 0.000 1.023 385 V HN 0.994 nan 8.190 nan 0.000 0.435 386 M N 2.890 122.496 119.600 0.010 0.000 2.395 386 M HA 0.720 5.230 4.480 0.050 0.000 0.307 386 M C -1.069 175.199 176.300 -0.053 0.000 1.091 386 M CA -0.245 55.056 55.300 0.003 0.000 0.919 386 M CB 2.180 34.808 32.600 0.047 0.000 1.662 386 M HN 0.933 nan 8.290 nan 0.000 0.440 387 S N 3.336 119.011 115.700 -0.042 0.000 2.519 387 S HA 0.580 5.080 4.470 0.050 0.000 0.309 387 S C -1.268 173.254 174.600 -0.130 0.000 1.100 387 S CA -0.746 57.404 58.200 -0.083 0.000 1.059 387 S CB 0.899 64.057 63.200 -0.069 0.000 1.008 387 S HN 0.840 nan 8.310 nan 0.000 0.478 388 N N 2.269 120.843 118.700 -0.211 0.000 2.430 388 N HA 0.490 5.260 4.740 0.050 0.000 0.292 388 N C -1.337 173.808 175.510 -0.608 0.000 1.051 388 N CA -0.331 52.436 53.050 -0.472 0.000 0.917 388 N CB 1.820 39.970 38.487 -0.562 0.000 1.164 388 N HN 0.450 nan 8.380 nan 0.000 0.484 389 S N 1.968 117.193 115.700 -0.791 0.000 2.746 389 S HA 0.461 4.960 4.470 0.050 0.000 0.273 389 S C -1.254 173.011 174.600 -0.557 0.000 1.172 389 S CA -0.580 57.310 58.200 -0.518 0.000 1.116 389 S CB 0.048 63.095 63.200 -0.254 0.000 1.057 389 S HN 0.277 nan 8.310 nan 0.000 0.483 390 F N 1.843 121.468 119.950 -0.541 0.000 2.366 390 F HA 0.619 5.175 4.527 0.048 0.000 0.366 390 F C 0.890 176.483 175.800 -0.344 0.000 1.096 390 F CA -1.116 56.612 58.000 -0.453 0.000 1.060 390 F CB 0.895 39.613 39.000 -0.470 0.000 1.282 390 F HN 0.574 nan 8.300 nan 0.000 0.450 391 G N 1.251 110.149 108.800 0.164 0.000 2.522 391 G HA2 0.480 4.470 3.960 0.050 0.000 0.304 391 G HA3 0.480 4.470 3.960 0.050 0.000 0.304 391 G C -0.687 174.474 174.900 0.434 0.000 1.210 391 G CA -0.522 44.772 45.100 0.324 0.000 0.960 391 G HN 0.176 nan 8.290 nan 0.000 0.497 392 F N -0.035 120.028 119.950 0.188 0.000 2.589 392 F HA 0.379 4.939 4.527 0.056 0.000 0.352 392 F C 1.676 177.548 175.800 0.120 0.000 1.168 392 F CA 0.876 58.974 58.000 0.164 0.000 1.353 392 F CB 0.751 39.862 39.000 0.185 0.000 1.116 392 F HN 0.875 nan 8.300 nan 0.000 0.608 393 G N 0.536 109.479 108.800 0.237 0.000 2.176 393 G HA2 0.027 4.017 3.960 0.050 0.000 0.253 393 G HA3 0.027 4.017 3.960 0.050 0.000 0.253 393 G C 0.866 175.829 174.900 0.104 0.000 0.979 393 G CA 0.289 45.479 45.100 0.150 0.000 0.641 393 G HN 1.916 nan 8.290 nan 0.000 0.530 394 G N -0.992 107.869 108.800 0.101 0.000 2.272 394 G HA2 0.119 4.109 3.960 0.050 0.000 0.280 394 G HA3 0.119 4.109 3.960 0.050 0.000 0.280 394 G C 0.324 175.274 174.900 0.083 0.000 1.067 394 G CA 1.397 46.533 45.100 0.060 0.000 0.902 394 G HN 2.095 nan 8.290 nan 0.000 0.500 395 T N 0.389 115.031 114.554 0.147 0.000 2.756 395 T HA 0.563 4.943 4.350 0.050 0.000 0.290 395 T C 0.144 175.007 174.700 0.271 0.000 0.985 395 T CA -0.587 61.633 62.100 0.200 0.000 0.955 395 T CB 0.213 69.221 68.868 0.232 0.000 0.930 395 T HN 0.365 nan 8.240 nan 0.000 0.451 396 N N 3.256 122.117 118.700 0.267 0.000 2.370 396 N HA 0.744 5.514 4.740 0.050 0.000 0.303 396 N C -1.112 174.555 175.510 0.261 0.000 1.103 396 N CA -0.769 52.487 53.050 0.343 0.000 0.848 396 N CB 2.135 40.788 38.487 0.276 0.000 1.235 396 N HN 0.738 nan 8.380 nan 0.000 0.496 397 A N 0.287 123.178 122.820 0.118 0.000 2.488 397 A HA 0.685 5.034 4.320 0.050 0.000 0.298 397 A C -0.626 176.947 177.584 -0.019 0.000 1.044 397 A CA -0.654 51.365 52.037 -0.031 0.000 0.693 397 A CB 1.565 20.286 19.000 -0.464 0.000 1.272 397 A HN 0.650 nan 8.150 nan 0.000 0.402 398 T N 0.427 115.023 114.554 0.070 0.000 2.933 398 T HA 0.702 5.081 4.350 0.050 0.000 0.305 398 T C -1.168 173.598 174.700 0.112 0.000 1.092 398 T CA -0.506 61.618 62.100 0.040 0.000 1.008 398 T CB 0.699 69.614 68.868 0.078 0.000 1.102 398 T HN 0.649 nan 8.240 nan 0.000 0.469 399 L N 2.842 124.100 121.223 0.058 0.000 2.362 399 L HA 0.818 5.188 4.340 0.050 0.000 0.271 399 L C -0.774 176.127 176.870 0.051 0.000 1.002 399 L CA -1.319 53.564 54.840 0.072 0.000 0.818 399 L CB 2.446 44.509 42.059 0.006 0.000 1.298 399 L HN 0.518 nan 8.230 nan 0.000 0.420 400 V N 3.474 123.427 119.914 0.065 0.000 2.407 400 V HA 0.476 4.626 4.120 0.050 0.000 0.291 400 V C -0.176 175.943 176.094 0.042 0.000 1.018 400 V CA -0.309 62.025 62.300 0.057 0.000 0.842 400 V CB 1.672 33.538 31.823 0.072 0.000 0.996 400 V HN 0.699 nan 8.190 nan 0.000 0.426 401 M N 5.183 124.803 119.600 0.033 0.000 2.364 401 M HA 0.643 5.153 4.480 0.050 0.000 0.334 401 M C -0.373 175.945 176.300 0.029 0.000 1.107 401 M CA -0.210 55.104 55.300 0.023 0.000 0.988 401 M CB 2.103 34.710 32.600 0.013 0.000 1.673 401 M HN 0.565 nan 8.290 nan 0.000 0.441 402 R N 1.453 121.966 120.500 0.022 0.000 2.795 402 R HA 0.513 4.882 4.340 0.050 0.000 0.275 402 R C -1.113 175.193 176.300 0.011 0.000 0.981 402 R CA -0.826 55.286 56.100 0.020 0.000 0.917 402 R CB 1.909 32.220 30.300 0.019 0.000 1.202 402 R HN 0.608 nan 8.270 nan 0.000 0.469 403 K N 2.297 122.701 120.400 0.007 0.000 2.295 403 K HA 0.173 4.523 4.320 0.050 0.000 0.270 403 K C 0.083 176.676 176.600 -0.012 0.000 1.011 403 K CA -0.198 56.086 56.287 -0.005 0.000 0.953 403 K CB 0.695 33.192 32.500 -0.005 0.000 0.956 403 K HN 0.399 nan 8.250 nan 0.000 0.477 404 L N 0.000 121.208 121.223 -0.025 0.000 2.949 404 L HA 0.000 4.370 4.340 0.050 0.000 0.249 404 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 404 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502