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 1n8b_1_D DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 175.909 176.117 -0.346 0.000 1.063 7 I CA 0.000 61.139 61.300 -0.268 0.000 1.566 7 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 8 Y N 0.466 120.766 120.300 -0.001 0.000 2.488 8 Y HA 0.874 5.423 4.550 -0.001 0.000 0.325 8 Y C 0.181 176.080 175.900 -0.002 0.000 1.204 8 Y CA -0.676 57.423 58.100 -0.002 0.000 1.229 8 Y CB 0.968 39.425 38.460 -0.004 0.000 1.274 8 Y HN 0.183 nan 8.280 nan 0.000 0.493 9 R N 1.424 122.021 120.500 0.162 0.000 2.467 9 R HA 0.685 5.024 4.340 -0.001 0.000 0.299 9 R C -1.125 175.218 176.300 0.073 0.000 1.120 9 R CA -0.764 55.390 56.100 0.089 0.000 0.940 9 R CB 1.337 31.668 30.300 0.052 0.000 1.161 9 R HN 0.809 nan 8.270 nan 0.000 0.506 10 A N 3.400 126.254 122.820 0.057 0.000 2.322 10 A HA 0.866 5.186 4.320 -0.001 0.000 0.327 10 A C -0.658 176.937 177.584 0.018 0.000 1.134 10 A CA -0.742 51.310 52.037 0.024 0.000 0.831 10 A CB 1.600 20.600 19.000 -0.000 0.000 1.288 10 A HN 0.688 nan 8.150 nan 0.000 0.472 11 I N 1.024 121.597 120.570 0.004 0.000 2.743 11 I HA 0.447 4.616 4.170 -0.001 0.000 0.292 11 I C -1.183 174.936 176.117 0.003 0.000 1.343 11 I CA -0.874 60.436 61.300 0.017 0.000 1.038 11 I CB 1.991 40.007 38.000 0.027 0.000 1.311 11 I HN 0.753 nan 8.210 nan 0.000 0.426 12 V N 3.969 123.902 119.914 0.032 0.000 2.567 12 V HA 0.710 4.829 4.120 -0.001 0.000 0.289 12 V C 0.241 176.401 176.094 0.110 0.000 1.049 12 V CA 0.234 62.560 62.300 0.043 0.000 0.969 12 V CB 1.340 33.267 31.823 0.174 0.000 0.995 12 V HN 0.859 nan 8.190 nan 0.000 0.471 13 T N 1.458 116.090 114.554 0.130 0.000 2.862 13 T HA 0.360 4.710 4.350 -0.001 0.000 0.276 13 T C 1.356 176.170 174.700 0.190 0.000 0.974 13 T CA 0.141 62.321 62.100 0.134 0.000 0.966 13 T CB 1.219 70.151 68.868 0.108 0.000 1.072 13 T HN 1.463 nan 8.240 nan 0.000 0.538 14 S N 0.423 116.213 115.700 0.150 0.000 2.423 14 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 14 S C 1.726 176.435 174.600 0.182 0.000 1.014 14 S CA 0.207 58.496 58.200 0.148 0.000 0.965 14 S CB -0.485 62.782 63.200 0.113 0.000 0.785 14 S HN 0.662 nan 8.310 nan 0.000 0.495 15 K N 1.011 121.540 120.400 0.215 0.000 2.147 15 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 15 K C 1.601 178.418 176.600 0.362 0.000 1.049 15 K CA 0.998 57.467 56.287 0.303 0.000 0.936 15 K CB -0.745 31.896 32.500 0.235 0.000 0.722 15 K HN 0.621 nan 8.250 nan 0.000 0.446 16 F N 1.889 121.925 119.950 0.144 0.000 2.216 16 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 16 F C 2.259 178.138 175.800 0.132 0.000 1.085 16 F CA 0.938 59.018 58.000 0.134 0.000 1.326 16 F CB 0.208 39.268 39.000 0.101 0.000 1.027 16 F HN -0.030 nan 8.300 nan 0.000 0.497 17 R N -0.612 119.925 120.500 0.062 0.000 2.092 17 R HA -0.099 4.241 4.340 -0.001 0.000 0.231 17 R C 1.966 178.219 176.300 -0.078 0.000 1.119 17 R CA 1.794 57.871 56.100 -0.040 0.000 0.970 17 R CB -0.755 29.577 30.300 0.053 0.000 0.864 17 R HN 0.206 nan 8.270 nan 0.000 0.440 18 T N 0.624 115.149 114.554 -0.047 0.000 2.915 18 T HA -0.121 4.229 4.350 -0.001 0.000 0.269 18 T C 1.534 176.085 174.700 -0.247 0.000 1.071 18 T CA 1.204 63.173 62.100 -0.219 0.000 1.132 18 T CB -0.056 68.604 68.868 -0.347 0.000 0.878 18 T HN 0.231 nan 8.240 nan 0.000 0.479 19 E N 1.582 121.774 120.200 -0.013 0.000 2.051 19 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 19 E C 2.130 178.683 176.600 -0.078 0.000 0.991 19 E CA 1.307 57.757 56.400 0.084 0.000 0.799 19 E CB -0.034 29.831 29.700 0.275 0.000 0.748 19 E HN 0.381 nan 8.360 nan 0.000 0.449 20 K N -0.084 120.187 120.400 -0.215 0.000 2.026 20 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 20 K C 2.298 178.628 176.600 -0.450 0.000 1.048 20 K CA 1.617 57.812 56.287 -0.153 0.000 0.929 20 K CB -0.318 32.180 32.500 -0.004 0.000 0.713 20 K HN 0.281 nan 8.250 nan 0.000 0.439 21 M N 0.956 119.951 119.600 -1.008 0.000 2.213 21 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 21 M C 2.022 178.047 176.300 -0.458 0.000 1.062 21 M CA 1.337 55.656 55.300 -1.636 0.000 1.105 21 M CB 0.015 31.998 32.600 -1.029 0.000 1.385 21 M HN 0.129 nan 8.290 nan 0.000 0.417 22 L N 0.824 121.923 121.223 -0.206 0.000 2.095 22 L HA -0.088 4.252 4.340 -0.001 0.000 0.204 22 L C 1.614 178.509 176.870 0.043 0.000 1.080 22 L CA 1.912 56.774 54.840 0.037 0.000 0.759 22 L CB -0.840 41.222 42.059 0.006 0.000 0.914 22 L HN 0.385 nan 8.230 nan 0.000 0.439 23 N N -1.540 117.176 118.700 0.026 0.000 2.244 23 N HA -0.220 4.519 4.740 -0.001 0.000 0.183 23 N C 1.727 177.270 175.510 0.055 0.000 1.016 23 N CA 1.172 54.251 53.050 0.049 0.000 0.866 23 N CB -0.209 38.327 38.487 0.081 0.000 0.980 23 N HN 0.306 nan 8.380 nan 0.000 0.430 24 F N 1.090 121.028 119.950 -0.020 0.000 2.084 24 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 24 F C 2.327 178.124 175.800 -0.006 0.000 1.111 24 F CA 1.128 59.178 58.000 0.085 0.000 1.224 24 F CB -0.568 38.619 39.000 0.312 0.000 0.991 24 F HN 0.006 nan 8.300 nan 0.000 0.471 25 Y N 1.466 121.782 120.300 0.027 0.000 2.114 25 Y HA -0.252 4.297 4.550 -0.000 0.000 0.284 25 Y C 2.262 177.903 175.900 -0.431 0.000 1.143 25 Y CA 2.266 60.172 58.100 -0.323 0.000 1.135 25 Y CB -1.001 36.918 38.460 -0.902 0.000 0.980 25 Y HN 0.042 nan 8.280 nan 0.000 0.499 26 N N 0.129 118.582 118.700 -0.412 0.000 2.381 26 N HA -0.148 4.592 4.740 -0.001 0.000 0.182 26 N C 2.049 177.339 175.510 -0.365 0.000 1.025 26 N CA 1.325 54.100 53.050 -0.459 0.000 0.888 26 N CB -0.543 37.822 38.487 -0.204 0.000 0.965 26 N HN 0.597 nan 8.380 nan 0.000 0.438 27 S N 0.379 115.896 115.700 -0.305 0.000 2.419 27 S HA -0.030 4.439 4.470 -0.001 0.000 0.233 27 S C 0.965 175.382 174.600 -0.305 0.000 1.016 27 S CA 0.132 58.175 58.200 -0.262 0.000 0.974 27 S CB -0.467 62.584 63.200 -0.249 0.000 0.786 27 S HN 0.189 nan 8.310 nan 0.000 0.492 28 I N 2.560 122.886 120.570 -0.406 0.000 2.598 28 I HA 0.513 4.682 4.170 -0.001 0.000 0.284 28 I C 1.112 177.043 176.117 -0.309 0.000 1.140 28 I CA 0.427 61.509 61.300 -0.364 0.000 1.420 28 I CB 0.354 38.100 38.000 -0.422 0.000 1.387 28 I HN 0.475 nan 8.210 nan 0.000 0.553 29 G N 3.820 112.489 108.800 -0.218 0.000 2.393 29 G HA2 0.373 4.333 3.960 -0.001 0.000 0.264 29 G HA3 0.373 4.333 3.960 -0.001 0.000 0.264 29 G C -1.598 173.237 174.900 -0.108 0.000 1.221 29 G CA -0.498 44.499 45.100 -0.171 0.000 0.912 29 G HN 0.457 nan 8.290 nan 0.000 0.483 30 S N -0.632 115.019 115.700 -0.081 0.000 2.513 30 S HA 0.874 5.344 4.470 -0.001 0.000 0.299 30 S C 0.142 174.721 174.600 -0.035 0.000 1.087 30 S CA 0.350 58.523 58.200 -0.044 0.000 1.012 30 S CB 1.333 64.513 63.200 -0.033 0.000 1.044 30 S HN 2.429 nan 8.310 nan 0.000 0.485 31 G N 3.147 111.937 108.800 -0.017 0.000 2.674 31 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 31 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 31 G C -2.984 171.907 174.900 -0.014 0.000 1.195 31 G CA -1.177 43.915 45.100 -0.014 0.000 0.776 31 G HN 0.454 nan 8.290 nan 0.000 0.654 32 P HA 0.018 nan 4.420 nan 0.000 0.238 32 P C 0.697 177.990 177.300 -0.011 0.000 1.175 32 P CA 1.516 64.613 63.100 -0.005 0.000 0.757 32 P CB 0.146 31.846 31.700 -0.000 0.000 0.839 33 D N -1.926 118.462 120.400 -0.020 0.000 2.338 33 D HA 0.014 4.653 4.640 -0.001 0.000 0.224 33 D C 1.064 177.338 176.300 -0.043 0.000 0.967 33 D CA 0.833 54.818 54.000 -0.026 0.000 0.896 33 D CB -0.103 40.681 40.800 -0.028 0.000 1.028 33 D HN 0.040 nan 8.370 nan 0.000 0.493 34 K N 0.769 121.136 120.400 -0.056 0.000 2.440 34 K HA 0.335 4.654 4.320 -0.001 0.000 0.252 34 K C 0.004 176.555 176.600 -0.082 0.000 1.044 34 K CA -0.261 55.974 56.287 -0.087 0.000 0.962 34 K CB 0.444 32.882 32.500 -0.104 0.000 1.269 34 K HN 0.026 nan 8.250 nan 0.000 0.505 35 N N -0.403 118.226 118.700 -0.119 0.000 2.321 35 N HA 0.249 4.988 4.740 -0.001 0.000 0.290 35 N C -1.433 174.015 175.510 -0.104 0.000 1.212 35 N CA -0.425 52.563 53.050 -0.103 0.000 0.767 35 N CB 2.234 40.631 38.487 -0.150 0.000 1.494 35 N HN 0.493 nan 8.380 nan 0.000 0.479 36 T N -0.270 114.264 114.554 -0.033 0.000 2.809 36 T HA 0.519 4.869 4.350 -0.001 0.000 0.284 36 T C -0.630 174.076 174.700 0.010 0.000 0.992 36 T CA -0.733 61.351 62.100 -0.027 0.000 0.957 36 T CB 0.530 69.487 68.868 0.148 0.000 0.942 36 T HN 0.179 nan 8.240 nan 0.000 0.439 37 I N 3.606 124.097 120.570 -0.132 0.000 2.412 37 I HA 0.544 4.713 4.170 -0.001 0.000 0.296 37 I C -0.652 175.353 176.117 -0.186 0.000 0.987 37 I CA -1.514 59.780 61.300 -0.010 0.000 1.180 37 I CB 0.984 39.018 38.000 0.056 0.000 1.340 37 I HN 0.677 nan 8.210 nan 0.000 0.455 38 F N 5.465 125.458 119.950 0.073 0.000 2.520 38 F HA 0.467 4.992 4.527 -0.002 0.000 0.322 38 F C 0.096 175.908 175.800 0.020 0.000 1.103 38 F CA -0.738 57.279 58.000 0.029 0.000 0.926 38 F CB 2.148 41.133 39.000 -0.025 0.000 1.154 38 F HN 0.219 nan 8.300 nan 0.000 0.453 39 I N 4.169 124.819 120.570 0.134 0.000 2.307 39 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 39 I C -0.313 175.830 176.117 0.043 0.000 1.021 39 I CA 0.009 61.344 61.300 0.059 0.000 1.224 39 I CB 0.593 38.602 38.000 0.014 0.000 1.376 39 I HN 0.704 nan 8.210 nan 0.000 0.470 40 T N 5.410 119.953 114.554 -0.019 0.000 2.945 40 T HA 0.729 5.079 4.350 -0.001 0.000 0.286 40 T C -0.620 174.041 174.700 -0.064 0.000 1.025 40 T CA -0.586 61.437 62.100 -0.128 0.000 1.039 40 T CB 1.686 70.361 68.868 -0.321 0.000 1.068 40 T HN 0.446 nan 8.240 nan 0.000 0.497 41 F N -0.764 119.005 119.950 -0.301 0.000 2.581 41 F HA 0.883 5.409 4.527 -0.002 0.000 0.311 41 F C -0.231 175.435 175.800 -0.222 0.000 1.113 41 F CA -0.696 57.095 58.000 -0.348 0.000 0.935 41 F CB 1.447 39.982 39.000 -0.774 0.000 1.232 41 F HN 1.034 nan 8.300 nan 0.000 0.445 42 G N 1.861 110.638 108.800 -0.038 0.000 2.634 42 G HA2 0.576 4.535 3.960 -0.001 0.000 0.309 42 G HA3 0.576 4.535 3.960 -0.001 0.000 0.309 42 G C -1.126 173.839 174.900 0.108 0.000 1.299 42 G CA -1.015 44.055 45.100 -0.050 0.000 0.798 42 G HN 1.097 nan 8.290 nan 0.000 0.490 43 R N -1.044 119.498 120.500 0.070 0.000 2.093 43 R HA -0.169 4.170 4.340 -0.001 0.000 0.372 43 R C 0.955 177.248 176.300 -0.012 0.000 1.105 43 R CA 0.822 56.934 56.100 0.021 0.000 0.794 43 R CB -1.362 28.769 30.300 -0.282 0.000 2.512 43 R HN 1.232 nan 8.270 nan 0.000 0.483 44 S N 1.013 116.737 115.700 0.040 0.000 2.501 44 S HA 0.017 4.486 4.470 -0.001 0.000 0.220 44 S C 0.283 174.863 174.600 -0.034 0.000 0.997 44 S CA 0.083 58.297 58.200 0.024 0.000 0.919 44 S CB 0.359 63.591 63.200 0.054 0.000 0.778 44 S HN 0.549 nan 8.310 nan 0.000 0.523 45 E N 3.771 123.953 120.200 -0.029 0.000 2.220 45 E HA 0.340 4.689 4.350 -0.001 0.000 0.272 45 E C -2.612 173.872 176.600 -0.194 0.000 1.099 45 E CA -2.086 54.283 56.400 -0.051 0.000 0.907 45 E CB 0.118 29.852 29.700 0.057 0.000 1.022 45 E HN 0.317 nan 8.360 nan 0.000 0.428 46 P HA -0.125 nan 4.420 nan 0.000 0.265 46 P C 0.070 177.307 177.300 -0.105 0.000 1.187 46 P CA 0.168 63.173 63.100 -0.159 0.000 0.766 46 P CB 0.453 32.116 31.700 -0.061 0.000 0.820 47 W N 1.352 122.671 121.300 0.032 0.000 2.352 47 W HA -0.088 4.572 4.660 -0.000 0.000 0.322 47 W C 0.677 177.225 176.519 0.049 0.000 1.208 47 W CA 1.040 58.425 57.345 0.067 0.000 1.286 47 W CB -0.410 29.156 29.460 0.177 0.000 1.167 47 W HN 0.251 nan 8.180 nan 0.000 0.469 48 S N -1.704 114.158 115.700 0.271 0.000 2.625 48 S HA 0.147 4.617 4.470 -0.001 0.000 0.271 48 S C 0.471 175.064 174.600 -0.012 0.000 1.161 48 S CA -0.541 57.732 58.200 0.121 0.000 0.820 48 S CB 1.453 64.749 63.200 0.160 0.000 1.137 48 S HN -0.090 nan 8.310 nan 0.000 0.470 49 S N 2.052 117.744 115.700 -0.013 0.000 2.374 49 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 49 S C 1.018 175.549 174.600 -0.114 0.000 1.037 49 S CA 1.639 59.810 58.200 -0.048 0.000 1.024 49 S CB -0.632 62.557 63.200 -0.018 0.000 0.861 49 S HN 0.819 nan 8.310 nan 0.000 0.456 50 N N 1.443 120.067 118.700 -0.127 0.000 3.091 50 N HA 0.067 4.806 4.740 -0.001 0.000 0.301 50 N C 0.381 175.490 175.510 -0.669 0.000 1.325 50 N CA -0.036 52.895 53.050 -0.200 0.000 1.143 50 N CB -0.018 38.453 38.487 -0.028 0.000 1.450 50 N HN 0.641 nan 8.380 nan 0.000 0.542 51 E N -0.158 119.568 120.200 -0.791 0.000 2.526 51 E HA 0.097 4.447 4.350 -0.001 0.000 0.208 51 E C -0.032 176.154 176.600 -0.690 0.000 0.997 51 E CA -0.282 55.228 56.400 -1.484 0.000 0.961 51 E CB 0.121 29.413 29.700 -0.680 0.000 1.030 51 E HN 0.241 nan 8.360 nan 0.000 0.483 52 N N 0.933 119.415 118.700 -0.363 0.000 2.184 52 N HA 0.079 4.818 4.740 -0.001 0.000 0.206 52 N C -0.633 174.832 175.510 -0.076 0.000 1.151 52 N CA -0.114 52.847 53.050 -0.148 0.000 0.878 52 N CB 0.611 39.040 38.487 -0.098 0.000 1.014 52 N HN 0.221 nan 8.380 nan 0.000 0.512 53 E N 0.284 120.433 120.200 -0.085 0.000 2.371 53 E HA 0.156 4.505 4.350 -0.001 0.000 0.257 53 E C -0.366 176.281 176.600 0.078 0.000 1.134 53 E CA -0.528 55.876 56.400 0.007 0.000 0.919 53 E CB 1.741 31.454 29.700 0.023 0.000 1.025 53 E HN -0.170 nan 8.360 nan 0.000 0.438 54 V N 1.242 121.196 119.914 0.066 0.000 2.686 54 V HA 0.358 4.478 4.120 -0.001 0.000 0.295 54 V C 0.958 177.104 176.094 0.086 0.000 1.055 54 V CA 1.242 63.585 62.300 0.072 0.000 1.050 54 V CB 0.348 32.198 31.823 0.045 0.000 0.984 54 V HN 0.940 nan 8.190 nan 0.000 0.482 55 G N 4.967 113.814 108.800 0.079 0.000 2.160 55 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.251 55 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.251 55 G C -0.152 174.786 174.900 0.063 0.000 1.008 55 G CA 0.448 45.576 45.100 0.047 0.000 0.724 55 G HN 1.379 nan 8.290 nan 0.000 0.514 56 F N 1.394 121.325 119.950 -0.032 0.000 2.443 56 F HA 0.634 5.160 4.527 -0.001 0.000 0.353 56 F C 0.295 176.043 175.800 -0.088 0.000 1.101 56 F CA -0.804 57.168 58.000 -0.047 0.000 1.226 56 F CB 1.069 40.054 39.000 -0.025 0.000 1.140 56 F HN 0.528 nan 8.300 nan 0.000 0.557 57 A N 8.545 130.641 122.820 -1.208 0.000 2.291 57 A HA 0.607 4.927 4.320 -0.001 0.000 0.311 57 A C -2.647 173.994 177.584 -1.572 0.000 1.224 57 A CA -1.618 49.750 52.037 -1.114 0.000 0.821 57 A CB 0.150 18.787 19.000 -0.604 0.000 1.172 57 A HN 0.613 nan 8.150 nan 0.000 0.494 58 P HA 0.346 nan 4.420 nan 0.000 0.274 58 P C -2.531 174.214 177.300 -0.925 0.000 1.256 58 P CA -1.073 61.336 63.100 -1.151 0.000 0.795 58 P CB 0.065 31.087 31.700 -1.130 0.000 1.038 59 P HA 0.096 nan 4.420 nan 0.000 0.271 59 P C -0.647 176.357 177.300 -0.494 0.000 1.244 59 P CA 0.110 62.889 63.100 -0.535 0.000 0.793 59 P CB 0.388 31.878 31.700 -0.350 0.000 0.984 60 Y N 0.526 120.665 120.300 -0.269 0.000 2.310 60 Y HA 0.260 4.809 4.550 -0.001 0.000 0.326 60 Y C -1.233 174.572 175.900 -0.159 0.000 1.151 60 Y CA -2.052 55.923 58.100 -0.209 0.000 1.195 60 Y CB 0.979 39.345 38.460 -0.156 0.000 1.210 60 Y HN 0.288 nan 8.280 nan 0.000 0.483 61 P HA 0.098 nan 4.420 nan 0.000 0.280 61 P C -1.079 176.227 177.300 0.009 0.000 1.244 61 P CA -0.387 62.733 63.100 0.032 0.000 0.784 61 P CB 1.120 32.818 31.700 -0.003 0.000 0.913 62 T N 1.907 116.470 114.554 0.015 0.000 2.771 62 T HA 0.093 4.442 4.350 -0.001 0.000 0.291 62 T C 0.203 174.898 174.700 -0.007 0.000 0.954 62 T CA -0.041 62.057 62.100 -0.002 0.000 1.045 62 T CB 0.223 69.103 68.868 0.020 0.000 0.917 62 T HN 0.329 nan 8.240 nan 0.000 0.484 63 D N 3.266 123.646 120.400 -0.033 0.000 2.551 63 D HA 0.239 4.878 4.640 -0.001 0.000 0.223 63 D C -0.082 176.217 176.300 -0.002 0.000 1.144 63 D CA -0.106 53.878 54.000 -0.027 0.000 1.025 63 D CB -0.443 40.324 40.800 -0.055 0.000 1.085 63 D HN 0.577 nan 8.370 nan 0.000 0.506 64 S N -0.435 115.280 115.700 0.024 0.000 2.625 64 S HA 0.290 4.760 4.470 -0.001 0.000 0.271 64 S C 0.902 175.542 174.600 0.067 0.000 1.161 64 S CA -0.742 57.479 58.200 0.035 0.000 0.820 64 S CB 1.226 64.444 63.200 0.030 0.000 1.137 64 S HN -0.091 nan 8.310 nan 0.000 0.470 65 V N 1.151 121.103 119.914 0.063 0.000 2.343 65 V HA -0.133 3.986 4.120 -0.001 0.000 0.247 65 V C 2.466 178.641 176.094 0.135 0.000 1.051 65 V CA 2.265 64.620 62.300 0.092 0.000 1.036 65 V CB -1.088 30.753 31.823 0.029 0.000 0.654 65 V HN 0.808 nan 8.190 nan 0.000 0.451 66 L N 1.373 122.652 121.223 0.093 0.000 2.042 66 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 66 L C 2.245 179.191 176.870 0.126 0.000 1.076 66 L CA 2.624 57.527 54.840 0.104 0.000 0.749 66 L CB -1.312 40.790 42.059 0.072 0.000 0.893 66 L HN 0.234 nan 8.230 nan 0.000 0.432 67 G N -0.631 108.232 108.800 0.105 0.000 2.453 67 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 67 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 67 G C 1.488 176.470 174.900 0.137 0.000 1.201 67 G CA 1.331 46.492 45.100 0.102 0.000 0.784 67 G HN 0.337 nan 8.290 nan 0.000 0.545 68 V N 1.005 121.017 119.914 0.163 0.000 2.282 68 V HA -0.247 3.873 4.120 -0.001 0.000 0.249 68 V C 3.122 179.369 176.094 0.254 0.000 1.057 68 V CA 2.507 64.941 62.300 0.224 0.000 1.032 68 V CB -1.221 30.761 31.823 0.265 0.000 0.645 68 V HN 0.413 nan 8.190 nan 0.000 0.447 69 T N -0.374 114.358 114.554 0.297 0.000 2.580 69 T HA -0.283 4.066 4.350 -0.001 0.000 0.265 69 T C 1.894 176.726 174.700 0.220 0.000 1.063 69 T CA 1.914 64.177 62.100 0.271 0.000 1.170 69 T CB -0.590 68.463 68.868 0.310 0.000 0.863 69 T HN 0.631 nan 8.240 nan 0.000 0.418 70 D N 0.362 120.886 120.400 0.206 0.000 2.172 70 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 70 D C 2.122 178.563 176.300 0.235 0.000 0.999 70 D CA 1.348 55.483 54.000 0.225 0.000 0.856 70 D CB -0.165 40.733 40.800 0.164 0.000 0.934 70 D HN 0.218 nan 8.370 nan 0.000 0.453 71 M N -0.684 119.016 119.600 0.167 0.000 2.086 71 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 71 M C 1.850 178.185 176.300 0.059 0.000 1.067 71 M CA 1.497 56.852 55.300 0.093 0.000 1.116 71 M CB -0.972 31.655 32.600 0.044 0.000 1.348 71 M HN 0.111 nan 8.290 nan 0.000 0.407 72 W N 0.316 121.578 121.300 -0.064 0.000 2.354 72 W HA -0.157 4.502 4.660 -0.002 0.000 0.315 72 W C 2.375 178.849 176.519 -0.075 0.000 1.206 72 W CA 2.501 59.771 57.345 -0.125 0.000 1.290 72 W CB -1.198 28.093 29.460 -0.282 0.000 1.152 72 W HN 0.198 nan 8.180 nan 0.000 0.489 73 T N -1.134 113.551 114.554 0.218 0.000 2.721 73 T HA -0.306 4.043 4.350 -0.001 0.000 0.268 73 T C 1.010 175.679 174.700 -0.052 0.000 1.038 73 T CA 2.108 64.253 62.100 0.075 0.000 1.145 73 T CB -0.691 68.205 68.868 0.046 0.000 0.858 73 T HN 0.245 nan 8.240 nan 0.000 0.459 74 H N -0.594 118.473 119.070 -0.005 0.000 2.548 74 H HA 0.412 4.967 4.556 -0.001 0.000 0.265 74 H C 0.786 176.042 175.328 -0.120 0.000 0.969 74 H CA -0.251 55.764 56.048 -0.054 0.000 1.155 74 H CB -0.248 29.478 29.762 -0.059 0.000 1.394 74 H HN 0.298 nan 8.280 nan 0.000 0.570 75 M N 0.622 120.177 119.600 -0.075 0.000 2.248 75 M HA -0.116 4.363 4.480 -0.001 0.000 0.343 75 M C 0.492 176.625 176.300 -0.279 0.000 1.243 75 M CA 0.977 56.124 55.300 -0.256 0.000 1.025 75 M CB 0.450 32.820 32.600 -0.383 0.000 1.759 75 M HN 0.341 nan 8.290 nan 0.000 0.452 76 M N 2.187 121.495 119.600 -0.487 0.000 2.447 76 M HA 0.326 4.806 4.480 -0.001 0.000 0.255 76 M C 0.536 176.435 176.300 -0.669 0.000 1.289 76 M CA 0.048 55.060 55.300 -0.480 0.000 1.128 76 M CB 1.268 33.617 32.600 -0.419 0.000 1.540 76 M HN 0.750 nan 8.290 nan 0.000 0.557 77 G N 0.441 108.491 108.800 -1.250 0.000 2.742 77 G HA2 0.533 4.492 3.960 -0.001 0.000 0.296 77 G HA3 0.533 4.492 3.960 -0.001 0.000 0.296 77 G C -1.265 173.183 174.900 -0.753 0.000 1.436 77 G CA -0.441 44.087 45.100 -0.952 0.000 0.928 77 G HN 0.056 nan 8.290 nan 0.000 0.520 78 T N -1.728 112.456 114.554 -0.616 0.000 2.886 78 T HA 0.720 5.069 4.350 -0.001 0.000 0.292 78 T C -1.087 173.483 174.700 -0.217 0.000 1.012 78 T CA -0.805 61.124 62.100 -0.285 0.000 0.982 78 T CB 2.007 70.734 68.868 -0.236 0.000 1.018 78 T HN 0.739 nan 8.240 nan 0.000 0.451 79 V N 3.484 123.438 119.914 0.067 0.000 2.444 79 V HA 0.458 4.578 4.120 -0.001 0.000 0.294 79 V C 0.349 176.485 176.094 0.069 0.000 1.022 79 V CA -1.120 61.246 62.300 0.109 0.000 0.850 79 V CB 1.665 33.533 31.823 0.074 0.000 0.992 79 V HN 1.083 nan 8.190 nan 0.000 0.426 80 K N 3.767 124.163 120.400 -0.006 0.000 2.524 80 K HA 0.171 4.491 4.320 -0.001 0.000 0.279 80 K C -0.674 175.713 176.600 -0.356 0.000 0.993 80 K CA -0.026 55.885 56.287 -0.627 0.000 1.030 80 K CB 0.724 32.987 32.500 -0.393 0.000 0.891 80 K HN 0.461 nan 8.250 nan 0.000 0.488 81 V N 7.223 126.889 119.914 -0.413 0.000 2.334 81 V HA 0.180 4.299 4.120 -0.001 0.000 0.267 81 V C 0.205 176.158 176.094 -0.234 0.000 1.040 81 V CA -0.599 61.574 62.300 -0.212 0.000 0.866 81 V CB 0.549 32.327 31.823 -0.076 0.000 1.019 81 V HN 0.665 nan 8.190 nan 0.000 0.468 82 L N 8.058 129.168 121.223 -0.189 0.000 2.439 82 L HA 0.318 4.657 4.340 -0.001 0.000 0.261 82 L C -0.752 175.999 176.870 -0.199 0.000 1.153 82 L CA -1.370 53.360 54.840 -0.183 0.000 0.808 82 L CB 0.822 42.803 42.059 -0.129 0.000 1.126 82 L HN 0.363 nan 8.230 nan 0.000 0.460 83 P HA -0.164 nan 4.420 nan 0.000 0.217 83 P C 1.249 178.511 177.300 -0.064 0.000 1.150 83 P CA 1.331 64.285 63.100 -0.243 0.000 0.832 83 P CB 0.032 31.444 31.700 -0.480 0.000 0.787 84 S N -1.972 113.691 115.700 -0.062 0.000 2.595 84 S HA -0.016 4.453 4.470 -0.001 0.000 0.235 84 S C 1.797 176.389 174.600 -0.014 0.000 0.974 84 S CA 0.431 58.631 58.200 0.001 0.000 0.942 84 S CB -1.105 62.091 63.200 -0.006 0.000 0.766 84 S HN 0.070 nan 8.310 nan 0.000 0.536 85 M N 0.414 119.970 119.600 -0.073 0.000 2.465 85 M HA 0.409 4.889 4.480 -0.001 0.000 0.249 85 M C -0.472 175.727 176.300 -0.169 0.000 1.130 85 M CA 0.255 55.489 55.300 -0.110 0.000 1.067 85 M CB 0.313 32.831 32.600 -0.136 0.000 1.394 85 M HN 0.291 nan 8.290 nan 0.000 0.483 86 L N 0.873 122.005 121.223 -0.152 0.000 2.317 86 L HA 0.454 4.794 4.340 -0.001 0.000 0.281 86 L C -1.100 175.828 176.870 0.096 0.000 1.024 86 L CA -0.746 53.980 54.840 -0.190 0.000 0.810 86 L CB 1.263 43.180 42.059 -0.237 0.000 1.240 86 L HN -0.084 nan 8.230 nan 0.000 0.427 87 D N 1.924 122.341 120.400 0.028 0.000 2.787 87 D HA 0.474 5.114 4.640 -0.001 0.000 0.246 87 D C -0.470 175.692 176.300 -0.229 0.000 1.150 87 D CA -0.260 53.720 54.000 -0.033 0.000 0.864 87 D CB 2.484 43.242 40.800 -0.071 0.000 1.481 87 D HN 0.551 nan 8.370 nan 0.000 0.509 88 A N 1.486 123.866 122.820 -0.734 0.000 2.409 88 A HA 0.562 4.881 4.320 -0.001 0.000 0.267 88 A C 0.212 177.516 177.584 -0.466 0.000 1.127 88 A CA -0.311 51.242 52.037 -0.805 0.000 0.795 88 A CB 0.233 18.310 19.000 -1.539 0.000 1.061 88 A HN 0.419 nan 8.150 nan 0.000 0.502 89 V N 1.545 121.311 119.914 -0.247 0.000 2.962 89 V HA 0.876 4.995 4.120 -0.001 0.000 0.313 89 V C -0.343 175.774 176.094 0.038 0.000 1.099 89 V CA -0.839 61.413 62.300 -0.078 0.000 0.971 89 V CB 1.452 33.260 31.823 -0.026 0.000 1.028 89 V HN 1.062 nan 8.190 nan 0.000 0.430 90 I N -0.785 119.872 120.570 0.145 0.000 3.067 90 I HA 0.857 5.026 4.170 -0.001 0.000 0.312 90 I C -2.839 173.427 176.117 0.249 0.000 1.073 90 I CA -2.921 58.482 61.300 0.173 0.000 1.016 90 I CB 2.173 40.226 38.000 0.089 0.000 1.227 90 I HN 0.380 nan 8.210 nan 0.000 0.456 91 P HA 0.226 nan 4.420 nan 0.000 0.274 91 P C -1.350 175.863 177.300 -0.144 0.000 1.231 91 P CA -0.392 62.577 63.100 -0.219 0.000 0.790 91 P CB 0.539 32.129 31.700 -0.182 0.000 0.951 92 R N 2.737 123.095 120.500 -0.237 0.000 2.387 92 R HA 0.533 4.872 4.340 -0.001 0.000 0.314 92 R C -0.755 175.414 176.300 -0.219 0.000 0.958 92 R CA -0.733 55.270 56.100 -0.162 0.000 0.846 92 R CB 0.855 31.081 30.300 -0.122 0.000 1.147 92 R HN 0.424 nan 8.270 nan 0.000 0.447 93 R N 3.562 123.958 120.500 -0.173 0.000 2.507 93 R HA 0.207 4.546 4.340 -0.001 0.000 0.298 93 R C -1.373 174.843 176.300 -0.141 0.000 1.087 93 R CA -0.608 55.386 56.100 -0.176 0.000 0.917 93 R CB 1.024 31.262 30.300 -0.103 0.000 1.173 93 R HN 0.608 nan 8.270 nan 0.000 0.472 94 D N 2.705 123.013 120.400 -0.153 0.000 2.345 94 D HA -0.016 4.624 4.640 -0.001 0.000 0.247 94 D C -0.520 175.800 176.300 0.033 0.000 1.108 94 D CA 0.060 54.002 54.000 -0.097 0.000 0.894 94 D CB 0.591 41.339 40.800 -0.087 0.000 1.203 94 D HN 0.403 nan 8.370 nan 0.000 0.430 95 W N 1.576 122.773 121.300 -0.172 0.000 2.251 95 W HA 0.322 4.981 4.660 -0.001 0.000 0.327 95 W C 1.364 177.851 176.519 -0.054 0.000 1.361 95 W CA 0.638 57.897 57.345 -0.143 0.000 1.234 95 W CB 0.436 29.713 29.460 -0.305 0.000 1.212 95 W HN 0.638 nan 8.180 nan 0.000 0.557 96 G N 4.056 112.371 108.800 -0.808 0.000 2.166 96 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 96 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 96 G C 0.150 174.673 174.900 -0.628 0.000 0.986 96 G CA 0.262 44.678 45.100 -1.140 0.000 0.683 96 G HN 0.715 nan 8.290 nan 0.000 0.527 97 D N 1.367 121.609 120.400 -0.263 0.000 2.489 97 D HA 0.307 4.947 4.640 -0.001 0.000 0.237 97 D C 2.113 178.291 176.300 -0.203 0.000 1.212 97 D CA 0.720 54.604 54.000 -0.194 0.000 1.058 97 D CB -0.192 40.688 40.800 0.132 0.000 1.098 97 D HN 0.387 nan 8.370 nan 0.000 0.509 98 T N 0.761 115.096 114.554 -0.365 0.000 2.969 98 T HA -0.223 4.127 4.350 -0.001 0.000 0.271 98 T C 1.670 176.299 174.700 -0.117 0.000 1.127 98 T CA 0.791 62.790 62.100 -0.169 0.000 1.102 98 T CB -0.182 68.595 68.868 -0.151 0.000 0.855 98 T HN 0.350 nan 8.240 nan 0.000 0.536 99 R N -0.234 120.201 120.500 -0.109 0.000 2.237 99 R HA 0.110 4.450 4.340 -0.001 0.000 0.219 99 R C -0.218 175.762 176.300 -0.534 0.000 1.080 99 R CA 0.698 56.626 56.100 -0.286 0.000 0.995 99 R CB -0.107 30.002 30.300 -0.318 0.000 0.875 99 R HN 0.521 nan 8.270 nan 0.000 0.462 100 Y N -0.913 119.344 120.300 -0.072 0.000 2.605 100 Y HA 0.354 4.904 4.550 -0.001 0.000 0.343 100 Y C -2.212 173.651 175.900 -0.062 0.000 1.036 100 Y CA -3.705 54.361 58.100 -0.056 0.000 1.065 100 Y CB 0.218 38.648 38.460 -0.049 0.000 1.288 100 Y HN -0.269 nan 8.280 nan 0.000 0.481 101 P HA -0.095 nan 4.420 nan 0.000 0.261 101 P C -0.679 176.627 177.300 0.011 0.000 1.165 101 P CA 0.752 63.876 63.100 0.040 0.000 0.759 101 P CB 0.205 31.929 31.700 0.039 0.000 0.772 102 D N 3.664 124.057 120.400 -0.011 0.000 3.025 102 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 102 D C -1.457 174.773 176.300 -0.116 0.000 1.267 102 D CA 0.428 54.408 54.000 -0.033 0.000 0.736 102 D CB -0.296 40.465 40.800 -0.065 0.000 0.883 102 D HN 0.381 nan 8.370 nan 0.000 0.388 103 P HA -0.005 nan 4.420 nan 0.000 0.243 103 P C -0.000 176.724 177.300 -0.959 0.000 1.668 103 P CA 0.309 63.161 63.100 -0.413 0.000 0.898 103 P CB -0.209 31.229 31.700 -0.437 0.000 1.637 104 Y N -2.265 117.610 120.300 -0.710 0.000 2.459 104 Y HA 0.170 4.720 4.550 -0.001 0.000 0.271 104 Y C 0.883 176.047 175.900 -1.225 0.000 1.063 104 Y CA 0.016 57.556 58.100 -0.934 0.000 1.216 104 Y CB 0.462 38.594 38.460 -0.545 0.000 1.335 104 Y HN -0.179 nan 8.280 nan 0.000 0.550 105 T N 2.605 116.622 114.554 -0.895 0.000 2.767 105 T HA 0.517 4.866 4.350 -0.001 0.000 0.284 105 T C -1.118 173.201 174.700 -0.634 0.000 0.973 105 T CA -0.151 61.622 62.100 -0.545 0.000 0.996 105 T CB 0.392 69.157 68.868 -0.172 0.000 0.927 105 T HN -0.162 nan 8.240 nan 0.000 0.456 106 F N 1.768 121.959 119.950 0.401 0.000 2.547 106 F HA 0.666 5.193 4.527 -0.001 0.000 0.316 106 F C 0.449 176.461 175.800 0.354 0.000 1.121 106 F CA -1.440 56.776 58.000 0.360 0.000 0.911 106 F CB 1.435 40.648 39.000 0.354 0.000 1.179 106 F HN 0.241 nan 8.300 nan 0.000 0.443 107 R N 1.303 122.005 120.500 0.335 0.000 2.527 107 R HA 0.612 4.952 4.340 -0.001 0.000 0.236 107 R C -0.337 176.051 176.300 0.146 0.000 1.257 107 R CA -0.751 55.461 56.100 0.187 0.000 1.088 107 R CB 0.456 30.831 30.300 0.124 0.000 1.396 107 R HN 0.566 nan 8.270 nan 0.000 0.571 108 I N 1.353 121.979 120.570 0.094 0.000 2.581 108 I HA 0.055 4.225 4.170 -0.001 0.000 0.288 108 I C 0.095 176.252 176.117 0.067 0.000 1.047 108 I CA 0.015 61.347 61.300 0.054 0.000 1.374 108 I CB 0.595 38.620 38.000 0.042 0.000 1.423 108 I HN 0.631 nan 8.210 nan 0.000 0.549 109 N N 1.907 120.642 118.700 0.058 0.000 2.800 109 N HA -0.192 4.547 4.740 -0.001 0.000 0.250 109 N C -1.008 174.560 175.510 0.096 0.000 1.078 109 N CA 0.837 53.932 53.050 0.075 0.000 0.804 109 N CB -1.363 37.166 38.487 0.070 0.000 1.135 109 N HN 0.660 nan 8.380 nan 0.000 0.565 110 D N 0.058 120.527 120.400 0.114 0.000 2.295 110 D HA 0.333 4.973 4.640 -0.001 0.000 0.248 110 D C -0.009 176.387 176.300 0.159 0.000 1.154 110 D CA -0.283 53.803 54.000 0.142 0.000 0.857 110 D CB 0.603 41.526 40.800 0.205 0.000 1.117 110 D HN 0.095 nan 8.370 nan 0.000 0.468 111 I N 3.501 124.146 120.570 0.126 0.000 2.322 111 I HA 0.113 4.283 4.170 -0.001 0.000 0.292 111 I C -0.205 175.961 176.117 0.082 0.000 1.060 111 I CA -0.176 61.198 61.300 0.124 0.000 1.309 111 I CB 0.736 38.795 38.000 0.098 0.000 1.415 111 I HN 0.121 nan 8.210 nan 0.000 0.492 112 V N 7.145 127.117 119.914 0.097 0.000 2.732 112 V HA 0.533 4.652 4.120 -0.001 0.000 0.310 112 V C -0.029 176.033 176.094 -0.053 0.000 1.053 112 V CA -0.808 61.468 62.300 -0.040 0.000 0.957 112 V CB 2.217 33.895 31.823 -0.241 0.000 1.018 112 V HN 0.322 nan 8.190 nan 0.000 0.452 113 V N 2.195 122.040 119.914 -0.114 0.000 2.495 113 V HA 0.508 4.628 4.120 -0.001 0.000 0.298 113 V C -0.289 175.713 176.094 -0.153 0.000 1.031 113 V CA -0.338 61.875 62.300 -0.146 0.000 0.871 113 V CB 1.617 33.281 31.823 -0.264 0.000 0.988 113 V HN 1.018 nan 8.190 nan 0.000 0.432 114 C N 3.144 122.386 119.300 -0.097 0.000 2.779 114 C HA 0.640 5.100 4.460 -0.001 0.000 0.314 114 C C 0.610 175.531 174.990 -0.115 0.000 1.231 114 C CA -0.822 58.111 59.018 -0.142 0.000 1.652 114 C CB 1.268 28.884 27.740 -0.207 0.000 2.198 114 C HN 1.075 nan 8.230 nan 0.000 0.483 115 N N 0.748 119.353 118.700 -0.159 0.000 2.725 115 N HA -0.163 4.577 4.740 -0.001 0.000 0.256 115 N C 0.271 175.762 175.510 -0.031 0.000 1.087 115 N CA 0.915 53.915 53.050 -0.084 0.000 0.690 115 N CB -0.811 37.677 38.487 0.001 0.000 0.891 115 N HN 0.958 nan 8.380 nan 0.000 0.553 116 S N -1.436 114.145 115.700 -0.198 0.000 2.998 116 S HA 0.706 5.176 4.470 -0.001 0.000 0.256 116 S C 0.059 174.535 174.600 -0.207 0.000 0.970 116 S CA 0.242 58.309 58.200 -0.222 0.000 1.238 116 S CB 0.628 63.246 63.200 -0.971 0.000 1.170 116 S HN 1.177 nan 8.310 nan 0.000 0.663 117 A N 1.896 124.531 122.820 -0.308 0.000 2.590 117 A HA 0.740 5.060 4.320 -0.001 0.000 0.294 117 A C -2.600 174.738 177.584 -0.411 0.000 1.046 117 A CA -1.034 50.737 52.037 -0.443 0.000 0.684 117 A CB 0.344 18.765 19.000 -0.964 0.000 1.279 117 A HN -0.023 nan 8.150 nan 0.000 0.415 118 P HA -0.205 nan 4.420 nan 0.000 0.216 118 P C 0.946 178.217 177.300 -0.048 0.000 1.150 118 P CA 2.152 65.195 63.100 -0.096 0.000 0.843 118 P CB -0.358 31.345 31.700 0.005 0.000 0.787 119 Y N -2.179 118.165 120.300 0.073 0.000 2.488 119 Y HA 0.331 4.880 4.550 -0.001 0.000 0.319 119 Y C 1.531 177.529 175.900 0.164 0.000 1.212 119 Y CA -0.270 57.911 58.100 0.135 0.000 1.273 119 Y CB -1.035 37.521 38.460 0.160 0.000 1.074 119 Y HN -0.090 nan 8.280 nan 0.000 0.503 120 N N 0.601 119.217 118.700 -0.140 0.000 2.066 120 N HA 0.150 4.889 4.740 -0.001 0.000 0.232 120 N C 0.262 175.631 175.510 -0.234 0.000 1.316 120 N CA 0.572 53.515 53.050 -0.178 0.000 0.847 120 N CB 0.307 38.614 38.487 -0.300 0.000 1.165 120 N HN 0.294 nan 8.380 nan 0.000 0.471 121 A N 0.802 123.515 122.820 -0.180 0.000 2.616 121 A HA 0.160 4.480 4.320 -0.001 0.000 0.234 121 A C 1.286 178.777 177.584 -0.154 0.000 1.024 121 A CA 1.576 53.534 52.037 -0.132 0.000 0.758 121 A CB -0.049 18.900 19.000 -0.085 0.000 0.939 121 A HN 0.528 nan 8.150 nan 0.000 0.510 122 T N -1.055 113.421 114.554 -0.131 0.000 3.168 122 T HA 0.335 4.685 4.350 -0.001 0.000 0.261 122 T C 0.302 174.949 174.700 -0.089 0.000 0.931 122 T CA 0.580 62.594 62.100 -0.143 0.000 0.949 122 T CB 0.015 68.776 68.868 -0.178 0.000 1.229 122 T HN 0.760 nan 8.240 nan 0.000 0.504 123 E N 0.624 120.788 120.200 -0.060 0.000 2.356 123 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 123 E C -1.605 174.977 176.600 -0.029 0.000 0.904 123 E CA -0.607 55.768 56.400 -0.042 0.000 0.757 123 E CB 2.525 32.203 29.700 -0.036 0.000 1.232 123 E HN 0.194 nan 8.360 nan 0.000 0.442 124 S N 1.243 116.928 115.700 -0.026 0.000 2.578 124 S HA 0.559 5.029 4.470 -0.001 0.000 0.283 124 S C 0.737 175.325 174.600 -0.020 0.000 1.195 124 S CA 0.718 58.906 58.200 -0.021 0.000 1.050 124 S CB 0.998 64.186 63.200 -0.020 0.000 1.012 124 S HN 0.910 nan 8.310 nan 0.000 0.511 125 G N 2.001 110.790 108.800 -0.019 0.000 2.155 125 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.257 125 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.257 125 G C 0.131 175.016 174.900 -0.026 0.000 0.983 125 G CA 0.288 45.374 45.100 -0.024 0.000 0.676 125 G HN 1.340 nan 8.290 nan 0.000 0.528 126 A N -0.337 122.473 122.820 -0.016 0.000 2.342 126 A HA 0.905 5.225 4.320 -0.001 0.000 0.323 126 A C 0.880 178.470 177.584 0.009 0.000 1.125 126 A CA 0.664 52.697 52.037 -0.007 0.000 0.785 126 A CB 1.267 20.266 19.000 -0.001 0.000 1.221 126 A HN 1.575 nan 8.150 nan 0.000 0.463 127 G N 0.378 109.175 108.800 -0.005 0.000 2.525 127 G HA2 0.386 4.346 3.960 -0.001 0.000 0.276 127 G HA3 0.386 4.346 3.960 -0.001 0.000 0.276 127 G C -0.446 174.542 174.900 0.147 0.000 1.388 127 G CA -0.641 44.451 45.100 -0.013 0.000 1.050 127 G HN 0.641 nan 8.290 nan 0.000 0.520 128 W N 0.192 121.465 121.300 -0.045 0.000 2.322 128 W HA 0.327 4.987 4.660 -0.000 0.000 0.328 128 W C 0.231 176.686 176.519 -0.107 0.000 1.395 128 W CA -0.488 56.819 57.345 -0.063 0.000 1.267 128 W CB -0.599 28.828 29.460 -0.055 0.000 1.259 128 W HN 0.038 nan 8.180 nan 0.000 0.560 129 L N 4.234 125.524 121.223 0.112 0.000 2.289 129 L HA 0.435 4.774 4.340 -0.001 0.000 0.285 129 L C -0.035 176.695 176.870 -0.234 0.000 1.049 129 L CA -0.996 53.815 54.840 -0.048 0.000 0.804 129 L CB 0.921 43.050 42.059 0.116 0.000 1.195 129 L HN -0.074 nan 8.230 nan 0.000 0.428 130 V N 3.858 123.410 119.914 -0.602 0.000 2.384 130 V HA 0.416 4.536 4.120 -0.001 0.000 0.287 130 V C -0.781 174.968 176.094 -0.575 0.000 1.020 130 V CA -0.512 61.461 62.300 -0.544 0.000 0.850 130 V CB 1.366 32.693 31.823 -0.826 0.000 0.987 130 V HN 0.437 nan 8.190 nan 0.000 0.436 131 Y N 3.121 123.352 120.300 -0.114 0.000 2.524 131 Y HA 0.669 5.219 4.550 -0.001 0.000 0.344 131 Y C 0.280 176.292 175.900 0.186 0.000 1.012 131 Y CA -0.886 57.245 58.100 0.052 0.000 1.068 131 Y CB 1.793 40.276 38.460 0.039 0.000 1.249 131 Y HN 0.404 nan 8.280 nan 0.000 0.468 132 R N 1.306 122.066 120.500 0.432 0.000 2.494 132 R HA 0.463 4.803 4.340 -0.001 0.000 0.305 132 R C -1.383 175.105 176.300 0.312 0.000 0.959 132 R CA -0.595 55.697 56.100 0.320 0.000 0.864 132 R CB 1.345 31.759 30.300 0.191 0.000 1.159 132 R HN 0.898 nan 8.270 nan 0.000 0.446 133 C N 7.043 126.403 119.300 0.101 0.000 2.540 133 C HA 0.271 4.731 4.460 -0.001 0.000 0.377 133 C C 1.423 176.321 174.990 -0.153 0.000 1.274 133 C CA -0.491 58.311 59.018 -0.359 0.000 1.718 133 C CB -1.328 26.153 27.740 -0.432 0.000 2.391 133 C HN 0.855 nan 8.230 nan 0.000 0.565 134 L N 3.120 124.244 121.223 -0.165 0.000 2.334 134 L HA 0.312 4.651 4.340 -0.001 0.000 0.195 134 L C 0.923 177.738 176.870 -0.092 0.000 1.281 134 L CA 0.201 55.000 54.840 -0.068 0.000 1.004 134 L CB -0.619 41.428 42.059 -0.019 0.000 1.119 134 L HN 0.517 nan 8.230 nan 0.000 0.575 135 D N -0.282 120.059 120.400 -0.098 0.000 2.348 135 D HA 0.423 5.063 4.640 -0.001 0.000 0.249 135 D C -0.737 175.478 176.300 -0.141 0.000 1.110 135 D CA -0.146 53.796 54.000 -0.097 0.000 0.967 135 D CB 1.684 42.442 40.800 -0.071 0.000 1.139 135 D HN 0.072 nan 8.370 nan 0.000 0.466 136 V N -1.333 118.484 119.914 -0.161 0.000 3.160 136 V HA 0.711 4.831 4.120 -0.001 0.000 0.310 136 V C -2.823 173.142 176.094 -0.214 0.000 1.181 136 V CA -2.351 59.753 62.300 -0.326 0.000 1.047 136 V CB 1.611 33.207 31.823 -0.378 0.000 1.068 136 V HN 0.402 nan 8.190 nan 0.000 0.441 137 P HA 0.190 nan 4.420 nan 0.000 0.266 137 P C -0.874 176.491 177.300 0.107 0.000 1.215 137 P CA 0.444 63.516 63.100 -0.046 0.000 0.763 137 P CB 0.060 31.750 31.700 -0.016 0.000 0.806 138 D N 2.876 123.279 120.400 0.004 0.000 2.441 138 D HA 0.153 4.793 4.640 -0.001 0.000 0.243 138 D C -0.535 175.914 176.300 0.249 0.000 1.257 138 D CA 0.502 54.471 54.000 -0.051 0.000 1.027 138 D CB -0.739 39.914 40.800 -0.245 0.000 1.084 138 D HN 0.139 nan 8.370 nan 0.000 0.514 139 T N 1.625 116.577 114.554 0.662 0.000 3.746 139 T HA 0.546 4.896 4.350 -0.001 0.000 0.254 139 T C -0.238 174.573 174.700 0.184 0.000 0.628 139 T CA 0.011 62.359 62.100 0.413 0.000 1.163 139 T CB -0.670 68.304 68.868 0.177 0.000 1.083 139 T HN 0.461 nan 8.240 nan 0.000 0.521 140 G N 3.714 112.483 108.800 -0.052 0.000 2.586 140 G HA2 0.476 4.436 3.960 -0.001 0.000 0.105 140 G HA3 0.476 4.436 3.960 -0.001 0.000 0.105 140 G C -1.717 172.698 174.900 -0.807 0.000 1.129 140 G CA -0.509 44.247 45.100 -0.574 0.000 1.127 140 G HN 0.533 nan 8.290 nan 0.000 0.532 141 M N 0.046 119.066 119.600 -0.967 0.000 2.662 141 M HA 0.676 5.156 4.480 -0.001 0.000 0.310 141 M C -0.735 175.225 176.300 -0.568 0.000 1.204 141 M CA -0.559 54.386 55.300 -0.591 0.000 0.891 141 M CB 1.490 33.903 32.600 -0.313 0.000 1.732 141 M HN 0.797 nan 8.290 nan 0.000 0.467 142 c N -0.270 118.239 118.600 -0.153 0.000 3.044 142 c HA 0.608 5.178 4.570 -0.001 0.000 0.315 142 c C 1.871 175.973 174.090 0.022 0.000 1.320 142 c CA -0.164 56.197 56.329 0.054 0.000 1.582 142 c CB 1.713 44.389 42.510 0.276 0.000 2.039 142 c HN 1.012 nan 8.230 nan 0.000 0.466 143 S N 1.436 117.164 115.700 0.046 0.000 2.377 143 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 143 S C 0.475 175.090 174.600 0.025 0.000 1.042 143 S CA 1.550 59.766 58.200 0.027 0.000 1.086 143 S CB -0.455 62.768 63.200 0.037 0.000 0.995 143 S HN 0.650 nan 8.310 nan 0.000 0.428 144 I N 1.461 122.056 120.570 0.042 0.000 2.416 144 I HA 0.232 4.401 4.170 -0.001 0.000 0.288 144 I C 1.128 177.270 176.117 0.041 0.000 1.051 144 I CA -0.385 60.937 61.300 0.036 0.000 1.375 144 I CB 0.543 38.567 38.000 0.039 0.000 1.407 144 I HN 0.128 nan 8.210 nan 0.000 0.516 145 A N 4.547 127.382 122.820 0.025 0.000 1.834 145 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 145 A C 2.293 179.899 177.584 0.037 0.000 1.203 145 A CA 2.138 54.188 52.037 0.021 0.000 0.621 145 A CB -0.989 18.016 19.000 0.008 0.000 0.841 145 A HN 0.699 nan 8.150 nan 0.000 0.446 146 S N -0.117 115.602 115.700 0.032 0.000 2.423 146 S HA -0.119 4.351 4.470 -0.001 0.000 0.238 146 S C 0.780 175.409 174.600 0.049 0.000 1.028 146 S CA 0.797 59.017 58.200 0.034 0.000 1.000 146 S CB -0.726 62.488 63.200 0.024 0.000 0.797 146 S HN 0.433 nan 8.310 nan 0.000 0.487 147 L N 3.151 124.412 121.223 0.063 0.000 2.617 147 L HA 0.045 4.385 4.340 -0.001 0.000 0.282 147 L C 1.641 178.591 176.870 0.133 0.000 1.174 147 L CA -0.128 54.759 54.840 0.079 0.000 1.016 147 L CB -0.464 41.645 42.059 0.085 0.000 1.337 147 L HN 0.290 nan 8.230 nan 0.000 0.460 148 T N -3.032 111.583 114.554 0.102 0.000 3.113 148 T HA -0.035 4.315 4.350 -0.001 0.000 0.256 148 T C 0.468 175.228 174.700 0.100 0.000 1.131 148 T CA -0.156 62.028 62.100 0.139 0.000 1.074 148 T CB -0.035 68.882 68.868 0.083 0.000 0.944 148 T HN 0.401 nan 8.240 nan 0.000 0.516 149 D N 0.801 121.200 120.400 -0.002 0.000 2.193 149 D HA 0.284 4.923 4.640 -0.001 0.000 0.244 149 D C 0.952 177.047 176.300 -0.341 0.000 1.064 149 D CA -0.769 53.132 54.000 -0.165 0.000 0.845 149 D CB 1.786 42.516 40.800 -0.116 0.000 1.148 149 D HN 0.020 nan 8.370 nan 0.000 0.464 150 K N 2.560 122.508 120.400 -0.754 0.000 2.057 150 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 150 K C 0.452 176.793 176.600 -0.431 0.000 1.049 150 K CA 1.590 57.272 56.287 -1.009 0.000 0.931 150 K CB 0.169 31.847 32.500 -1.370 0.000 0.714 150 K HN 0.434 nan 8.250 nan 0.000 0.440 151 D N 0.438 120.651 120.400 -0.311 0.000 2.097 151 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 151 D C 1.598 177.833 176.300 -0.108 0.000 0.984 151 D CA 1.608 55.502 54.000 -0.178 0.000 0.826 151 D CB -0.045 40.667 40.800 -0.147 0.000 0.973 151 D HN 0.506 nan 8.370 nan 0.000 0.460 152 E N 0.053 120.197 120.200 -0.094 0.000 2.472 152 E HA -0.128 4.221 4.350 -0.001 0.000 0.200 152 E C 1.611 178.199 176.600 -0.022 0.000 1.046 152 E CA 0.521 56.892 56.400 -0.047 0.000 0.871 152 E CB -0.269 29.409 29.700 -0.036 0.000 0.806 152 E HN 0.358 nan 8.360 nan 0.000 0.533 153 c N -0.010 118.574 118.600 -0.027 0.000 2.527 153 c HA 0.245 4.815 4.570 -0.001 0.000 0.280 153 c C 2.161 176.271 174.090 0.034 0.000 1.353 153 c CA -0.175 56.176 56.329 0.037 0.000 1.749 153 c CB -0.748 41.834 42.510 0.119 0.000 2.088 153 c HN 0.528 nan 8.230 nan 0.000 0.508 154 L N 0.857 122.076 121.223 -0.006 0.000 2.162 154 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 154 L C 2.646 179.515 176.870 -0.001 0.000 1.086 154 L CA 1.259 56.099 54.840 0.001 0.000 0.778 154 L CB -0.786 41.256 42.059 -0.029 0.000 0.928 154 L HN 0.270 nan 8.230 nan 0.000 0.446 155 K N 1.077 121.468 120.400 -0.015 0.000 2.519 155 K HA -0.072 4.248 4.320 -0.001 0.000 0.196 155 K C 0.724 177.323 176.600 -0.001 0.000 1.041 155 K CA 0.781 57.060 56.287 -0.012 0.000 0.954 155 K CB 0.152 32.639 32.500 -0.022 0.000 0.774 155 K HN 0.321 nan 8.250 nan 0.000 0.480 156 L N 0.354 121.582 121.223 0.007 0.000 3.083 156 L HA 0.283 4.622 4.340 -0.001 0.000 0.286 156 L C 0.493 177.377 176.870 0.023 0.000 1.307 156 L CA -0.251 54.597 54.840 0.014 0.000 0.897 156 L CB 1.015 43.083 42.059 0.015 0.000 1.306 156 L HN 0.250 nan 8.230 nan 0.000 0.569 157 G N 0.331 109.145 108.800 0.023 0.000 2.309 157 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.286 157 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.286 157 G C 0.531 175.455 174.900 0.039 0.000 1.002 157 G CA 0.419 45.537 45.100 0.029 0.000 0.786 157 G HN 0.615 nan 8.290 nan 0.000 0.511 158 G N -0.997 107.833 108.800 0.049 0.000 2.389 158 G HA2 0.610 4.569 3.960 -0.001 0.000 0.328 158 G HA3 0.610 4.569 3.960 -0.001 0.000 0.328 158 G C -0.402 174.553 174.900 0.093 0.000 1.133 158 G CA -0.477 44.663 45.100 0.068 0.000 0.891 158 G HN 0.374 nan 8.290 nan 0.000 0.485 159 K N 0.872 121.329 120.400 0.095 0.000 2.156 159 K HA 0.345 4.664 4.320 -0.001 0.000 0.271 159 K C -0.809 175.893 176.600 0.170 0.000 0.995 159 K CA -0.975 55.381 56.287 0.115 0.000 0.890 159 K CB 0.891 33.433 32.500 0.070 0.000 1.073 159 K HN 0.555 nan 8.250 nan 0.000 0.454 160 W N 3.639 124.926 121.300 -0.021 0.000 2.496 160 W HA 0.458 5.117 4.660 -0.001 0.000 0.327 160 W C -0.976 175.520 176.519 -0.039 0.000 1.086 160 W CA -0.561 56.762 57.345 -0.036 0.000 1.222 160 W CB 1.831 31.258 29.460 -0.055 0.000 1.304 160 W HN 0.502 nan 8.180 nan 0.000 0.547 161 T N 7.307 121.407 114.554 -0.756 0.000 3.103 161 T HA 0.250 4.600 4.350 -0.001 0.000 0.352 161 T C -2.661 171.656 174.700 -0.638 0.000 1.048 161 T CA -1.473 60.326 62.100 -0.501 0.000 1.175 161 T CB 0.952 69.652 68.868 -0.280 0.000 1.029 161 T HN 0.211 nan 8.240 nan 0.000 0.498 162 P HA 0.178 nan 4.420 nan 0.000 0.271 162 P C 0.522 177.743 177.300 -0.131 0.000 1.233 162 P CA -0.188 62.761 63.100 -0.251 0.000 0.764 162 P CB 0.843 32.490 31.700 -0.089 0.000 0.825 163 S N 1.662 117.283 115.700 -0.130 0.000 2.859 163 S HA 0.272 4.741 4.470 -0.001 0.000 0.245 163 S C 0.975 175.560 174.600 -0.025 0.000 1.008 163 S CA -0.403 57.748 58.200 -0.082 0.000 1.089 163 S CB -0.541 62.599 63.200 -0.101 0.000 0.798 163 S HN 0.502 nan 8.310 nan 0.000 0.477 164 A N 2.256 125.096 122.820 0.032 0.000 3.290 164 A HA 0.515 4.835 4.320 -0.001 0.000 0.297 164 A C 0.508 178.171 177.584 0.131 0.000 1.285 164 A CA -1.154 50.928 52.037 0.075 0.000 1.060 164 A CB -0.465 18.598 19.000 0.106 0.000 1.114 164 A HN 0.682 nan 8.150 nan 0.000 0.601 165 R N 0.245 120.775 120.500 0.050 0.000 3.972 165 R HA -0.110 4.229 4.340 -0.001 0.000 0.133 165 R C 0.035 176.400 176.300 0.108 0.000 0.492 165 R CA 1.054 57.162 56.100 0.014 0.000 0.819 165 R CB -1.479 28.742 30.300 -0.131 0.000 1.090 165 R HN 0.377 nan 8.270 nan 0.000 0.252 166 S N 4.105 119.859 115.700 0.089 0.000 2.784 166 S HA -0.067 4.403 4.470 -0.001 0.000 0.322 166 S C 1.237 176.044 174.600 0.344 0.000 1.234 166 S CA -0.373 57.931 58.200 0.173 0.000 1.064 166 S CB 0.227 63.445 63.200 0.029 0.000 0.787 166 S HN 0.547 nan 8.310 nan 0.000 0.506 167 M N 3.847 123.660 119.600 0.355 0.000 2.294 167 M HA 0.073 4.553 4.480 -0.001 0.000 0.257 167 M C 1.536 178.155 176.300 0.531 0.000 1.151 167 M CA 1.298 56.806 55.300 0.347 0.000 1.088 167 M CB -2.082 30.656 32.600 0.229 0.000 1.168 167 M HN 0.651 nan 8.290 nan 0.000 0.463 168 T N 3.736 118.480 114.554 0.317 0.000 2.856 168 T HA 0.309 4.658 4.350 -0.001 0.000 0.292 168 T C -2.419 172.195 174.700 -0.143 0.000 0.980 168 T CA -1.958 60.200 62.100 0.095 0.000 1.091 168 T CB 0.898 69.750 68.868 -0.026 0.000 0.936 168 T HN 0.086 nan 8.240 nan 0.000 0.503 169 P HA 0.264 nan 4.420 nan 0.000 0.275 169 P C -2.646 174.050 177.300 -1.007 0.000 1.228 169 P CA -1.569 60.561 63.100 -1.618 0.000 0.786 169 P CB -0.131 29.963 31.700 -2.678 0.000 0.927 170 P HA 0.012 nan 4.420 nan 0.000 0.266 170 P C -0.392 176.388 177.300 -0.866 0.000 1.195 170 P CA 0.563 63.059 63.100 -1.007 0.000 0.768 170 P CB 0.519 31.325 31.700 -1.489 0.000 0.838 171 E N 0.996 120.925 120.200 -0.452 0.000 2.277 171 E HA 0.605 4.954 4.350 -0.001 0.000 0.266 171 E C 0.328 176.894 176.600 -0.057 0.000 0.901 171 E CA -1.124 55.136 56.400 -0.234 0.000 0.782 171 E CB 1.159 30.749 29.700 -0.183 0.000 1.228 171 E HN 0.636 nan 8.360 nan 0.000 0.424 172 G N 1.607 110.411 108.800 0.006 0.000 2.682 172 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.256 172 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.256 172 G C 0.251 175.074 174.900 -0.129 0.000 1.333 172 G CA 0.392 45.447 45.100 -0.076 0.000 0.904 172 G HN 0.675 nan 8.290 nan 0.000 0.569 173 R N -0.068 120.235 120.500 -0.328 0.000 2.121 173 R HA 0.431 4.771 4.340 -0.001 0.000 0.206 173 R C 2.062 178.365 176.300 0.004 0.000 1.094 173 R CA 1.139 57.023 56.100 -0.361 0.000 1.055 173 R CB -0.430 29.567 30.300 -0.506 0.000 0.964 173 R HN 2.190 nan 8.270 nan 0.000 0.473 174 G N 1.908 110.695 108.800 -0.021 0.000 2.531 174 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.274 174 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.274 174 G C -0.515 174.412 174.900 0.045 0.000 1.159 174 G CA 0.208 45.325 45.100 0.028 0.000 0.969 174 G HN 0.457 nan 8.290 nan 0.000 0.554 175 D N 1.122 121.560 120.400 0.063 0.000 2.622 175 D HA 0.357 4.997 4.640 -0.001 0.000 0.227 175 D C 1.489 177.825 176.300 0.059 0.000 1.159 175 D CA 1.466 55.501 54.000 0.058 0.000 0.865 175 D CB 0.397 41.236 40.800 0.066 0.000 1.207 175 D HN 1.340 nan 8.370 nan 0.000 0.492 176 A N 3.320 126.166 122.820 0.043 0.000 2.215 176 A HA -0.007 4.312 4.320 -0.001 0.000 0.208 176 A C 0.677 178.281 177.584 0.034 0.000 1.296 176 A CA 0.619 52.680 52.037 0.040 0.000 0.918 176 A CB -0.319 18.698 19.000 0.028 0.000 0.806 176 A HN 0.674 nan 8.150 nan 0.000 0.490 177 E N -2.068 118.163 120.200 0.051 0.000 2.794 177 E HA 0.263 4.612 4.350 -0.001 0.000 0.203 177 E C 0.789 177.444 176.600 0.093 0.000 0.953 177 E CA 0.143 56.570 56.400 0.046 0.000 1.284 177 E CB 0.409 30.126 29.700 0.029 0.000 1.077 177 E HN 0.676 nan 8.360 nan 0.000 0.508 178 G N 2.026 110.906 108.800 0.134 0.000 2.168 178 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.257 178 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.257 178 G C 0.350 175.378 174.900 0.213 0.000 0.997 178 G CA 0.810 46.040 45.100 0.218 0.000 0.708 178 G HN 0.216 nan 8.290 nan 0.000 0.520 179 T N 0.788 115.431 114.554 0.148 0.000 2.779 179 T HA 0.527 4.877 4.350 -0.001 0.000 0.296 179 T C 0.512 175.303 174.700 0.151 0.000 0.938 179 T CA 0.379 62.561 62.100 0.137 0.000 1.119 179 T CB 1.129 70.049 68.868 0.088 0.000 0.891 179 T HN 0.325 nan 8.240 nan 0.000 0.526 180 I N 3.114 123.798 120.570 0.190 0.000 2.439 180 I HA 0.231 4.401 4.170 -0.001 0.000 0.283 180 I C -0.079 176.148 176.117 0.185 0.000 1.023 180 I CA -0.816 60.595 61.300 0.185 0.000 1.100 180 I CB 1.893 40.032 38.000 0.231 0.000 1.238 180 I HN 0.467 nan 8.210 nan 0.000 0.445 181 E N 9.590 129.869 120.200 0.131 0.000 1.936 181 E HA 0.254 4.604 4.350 -0.001 0.000 0.267 181 E C -1.611 175.066 176.600 0.128 0.000 1.076 181 E CA -1.736 54.738 56.400 0.123 0.000 0.870 181 E CB 0.722 30.472 29.700 0.084 0.000 1.093 181 E HN 0.338 nan 8.360 nan 0.000 0.411 182 P HA 0.104 nan 4.420 nan 0.000 0.213 182 P C 0.753 178.135 177.300 0.138 0.000 1.169 182 P CA 1.645 64.841 63.100 0.161 0.000 0.885 182 P CB 0.395 32.257 31.700 0.270 0.000 0.779 183 G N 0.376 109.278 108.800 0.171 0.000 2.905 183 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.196 183 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.196 183 G C 0.474 175.478 174.900 0.173 0.000 1.044 183 G CA 0.400 45.584 45.100 0.139 0.000 0.778 183 G HN 0.504 nan 8.290 nan 0.000 0.474 184 D N 1.048 121.590 120.400 0.235 0.000 2.417 184 D HA 0.360 5.000 4.640 -0.001 0.000 0.240 184 D C 1.868 178.365 176.300 0.328 0.000 1.062 184 D CA 1.586 55.759 54.000 0.289 0.000 0.959 184 D CB -0.340 40.681 40.800 0.369 0.000 0.877 184 D HN 1.644 nan 8.370 nan 0.000 0.528 185 G N -0.651 108.296 108.800 0.244 0.000 2.729 185 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.216 185 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.216 185 G C 0.188 175.188 174.900 0.167 0.000 1.252 185 G CA -0.009 45.190 45.100 0.165 0.000 0.751 185 G HN 0.354 nan 8.290 nan 0.000 0.527 186 Y N 0.832 121.213 120.300 0.135 0.000 2.641 186 Y HA 0.378 4.927 4.550 -0.001 0.000 0.351 186 Y C 1.024 176.907 175.900 -0.029 0.000 1.269 186 Y CA 0.768 58.890 58.100 0.037 0.000 1.485 186 Y CB 0.697 39.240 38.460 0.140 0.000 1.364 186 Y HN 0.254 nan 8.280 nan 0.000 0.651 187 V N 1.523 121.396 119.914 -0.068 0.000 2.577 187 V HA 0.296 4.416 4.120 -0.001 0.000 0.303 187 V C -1.085 174.862 176.094 -0.246 0.000 1.042 187 V CA -1.223 61.049 62.300 -0.046 0.000 0.872 187 V CB 1.086 32.900 31.823 -0.015 0.000 0.998 187 V HN 0.676 nan 8.190 nan 0.000 0.423 188 W N 1.366 122.745 121.300 0.133 0.000 2.719 188 W HA 0.686 5.345 4.660 -0.001 0.000 0.352 188 W C 0.110 176.738 176.519 0.181 0.000 1.085 188 W CA -0.534 56.894 57.345 0.137 0.000 1.187 188 W CB 1.214 30.700 29.460 0.043 0.000 1.417 188 W HN 0.395 nan 8.180 nan 0.000 0.557 189 E N 1.607 122.102 120.200 0.492 0.000 2.191 189 E HA 0.107 4.457 4.350 -0.001 0.000 0.263 189 E C -1.703 175.164 176.600 0.445 0.000 0.881 189 E CA -1.059 55.565 56.400 0.373 0.000 0.757 189 E CB 1.455 31.294 29.700 0.230 0.000 1.147 189 E HN 0.489 nan 8.360 nan 0.000 0.414 190 Y N 5.316 125.771 120.300 0.258 0.000 2.465 190 Y HA 0.059 4.609 4.550 -0.001 0.000 0.331 190 Y C 0.356 176.259 175.900 0.005 0.000 1.102 190 Y CA 0.403 58.522 58.100 0.031 0.000 1.358 190 Y CB 0.443 38.916 38.460 0.022 0.000 1.213 190 Y HN 0.609 nan 8.280 nan 0.000 0.525 191 L N 5.855 126.605 121.223 -0.787 0.000 2.296 191 L HA 0.231 4.570 4.340 -0.001 0.000 0.193 191 L C -0.428 176.175 176.870 -0.444 0.000 1.123 191 L CA 0.380 54.977 54.840 -0.405 0.000 0.805 191 L CB -0.041 41.953 42.059 -0.109 0.000 1.004 191 L HN 0.682 nan 8.230 nan 0.000 0.478 192 F N -2.455 116.999 119.950 -0.826 0.000 2.900 192 F HA 0.486 5.013 4.527 -0.001 0.000 0.321 192 F C -0.908 174.843 175.800 -0.082 0.000 1.160 192 F CA -1.262 56.550 58.000 -0.313 0.000 0.890 192 F CB 1.235 40.284 39.000 0.081 0.000 1.334 192 F HN -0.188 nan 8.300 nan 0.000 0.459 193 E N 0.951 121.342 120.200 0.317 0.000 2.232 193 E HA 0.694 5.044 4.350 -0.001 0.000 0.264 193 E C -1.491 175.339 176.600 0.383 0.000 0.973 193 E CA -1.054 55.473 56.400 0.211 0.000 0.849 193 E CB 1.931 31.773 29.700 0.238 0.000 1.198 193 E HN 0.655 nan 8.360 nan 0.000 0.407 194 I N 4.266 124.945 120.570 0.183 0.000 2.382 194 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 194 I C -2.169 173.838 176.117 -0.185 0.000 1.002 194 I CA -2.405 58.970 61.300 0.125 0.000 1.135 194 I CB 1.752 39.861 38.000 0.182 0.000 1.288 194 I HN 0.337 nan 8.210 nan 0.000 0.448 195 P HA 0.110 nan 4.420 nan 0.000 0.267 195 P C -2.330 174.755 177.300 -0.358 0.000 1.205 195 P CA -1.042 61.821 63.100 -0.396 0.000 0.765 195 P CB 0.525 31.887 31.700 -0.563 0.000 0.828 196 P HA -0.282 nan 4.420 nan 0.000 0.219 196 P C 1.358 178.492 177.300 -0.275 0.000 1.161 196 P CA 2.000 64.919 63.100 -0.303 0.000 0.909 196 P CB -0.230 31.350 31.700 -0.201 0.000 0.793 197 D N -0.690 119.582 120.400 -0.214 0.000 2.133 197 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 197 D C 1.806 178.011 176.300 -0.160 0.000 0.997 197 D CA 1.358 55.262 54.000 -0.160 0.000 0.840 197 D CB -1.248 39.475 40.800 -0.128 0.000 0.947 197 D HN 0.082 nan 8.370 nan 0.000 0.452 198 V N 0.757 120.550 119.914 -0.201 0.000 2.427 198 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 198 V C 2.796 178.783 176.094 -0.179 0.000 1.051 198 V CA 1.662 63.880 62.300 -0.137 0.000 1.048 198 V CB -0.486 31.271 31.823 -0.109 0.000 0.666 198 V HN 0.208 nan 8.190 nan 0.000 0.456 199 S N -0.075 115.400 115.700 -0.374 0.000 2.371 199 S HA -0.011 4.458 4.470 -0.001 0.000 0.224 199 S C 1.887 176.281 174.600 -0.345 0.000 1.029 199 S CA 1.315 59.135 58.200 -0.632 0.000 0.978 199 S CB -0.224 62.105 63.200 -1.451 0.000 0.833 199 S HN 0.502 nan 8.310 nan 0.000 0.466 200 I N 2.020 122.438 120.570 -0.252 0.000 2.286 200 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 200 I C 1.664 177.760 176.117 -0.034 0.000 1.115 200 I CA 1.010 62.244 61.300 -0.109 0.000 1.392 200 I CB -0.352 37.593 38.000 -0.093 0.000 1.065 200 I HN 0.306 nan 8.210 nan 0.000 0.418 201 N N -0.026 118.653 118.700 -0.034 0.000 2.463 201 N HA 0.059 4.799 4.740 -0.001 0.000 0.183 201 N C 1.820 177.352 175.510 0.036 0.000 1.064 201 N CA 0.301 53.367 53.050 0.025 0.000 0.879 201 N CB 0.187 38.699 38.487 0.041 0.000 1.148 201 N HN 0.246 nan 8.380 nan 0.000 0.451 202 R N 0.502 121.012 120.500 0.017 0.000 2.156 202 R HA 0.237 4.577 4.340 -0.001 0.000 0.207 202 R C 0.915 177.257 176.300 0.070 0.000 1.040 202 R CA 0.007 56.130 56.100 0.038 0.000 1.013 202 R CB -0.750 29.578 30.300 0.046 0.000 0.931 202 R HN 0.105 nan 8.270 nan 0.000 0.465 203 C N 1.568 120.914 119.300 0.076 0.000 2.580 203 C HA 0.459 4.919 4.460 -0.001 0.000 0.371 203 C C 1.403 176.518 174.990 0.208 0.000 1.308 203 C CA -0.235 58.892 59.018 0.182 0.000 2.428 203 C CB 1.103 28.988 27.740 0.241 0.000 2.529 203 C HN 0.591 nan 8.230 nan 0.000 0.657 204 T N -1.089 113.625 114.554 0.267 0.000 2.696 204 T HA 0.307 4.656 4.350 -0.001 0.000 0.291 204 T C 0.375 175.205 174.700 0.217 0.000 1.095 204 T CA -0.486 61.752 62.100 0.230 0.000 1.026 204 T CB 0.947 69.946 68.868 0.219 0.000 1.390 204 T HN 0.687 nan 8.240 nan 0.000 0.513 205 N N -0.232 118.564 118.700 0.160 0.000 2.434 205 N HA 0.051 4.790 4.740 -0.001 0.000 0.196 205 N C 0.562 176.068 175.510 -0.006 0.000 1.183 205 N CA 0.249 53.354 53.050 0.092 0.000 0.849 205 N CB -0.080 38.478 38.487 0.118 0.000 0.992 205 N HN 0.826 nan 8.380 nan 0.000 0.460 206 E N -1.271 118.932 120.200 0.005 0.000 2.444 206 E HA 0.154 4.504 4.350 -0.001 0.000 0.209 206 E C -0.632 175.697 176.600 -0.453 0.000 0.806 206 E CA 0.093 56.357 56.400 -0.227 0.000 1.240 206 E CB 0.401 30.005 29.700 -0.161 0.000 1.238 206 E HN 0.216 nan 8.360 nan 0.000 0.591 207 Y N 0.901 121.231 120.300 0.051 0.000 2.499 207 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 207 Y C -0.017 175.952 175.900 0.115 0.000 0.987 207 Y CA -1.441 56.696 58.100 0.060 0.000 1.044 207 Y CB 1.508 40.000 38.460 0.053 0.000 1.245 207 Y HN -0.067 nan 8.280 nan 0.000 0.461 208 I N -0.984 119.747 120.570 0.269 0.000 2.822 208 I HA 0.811 4.980 4.170 -0.001 0.000 0.312 208 I C -1.128 175.131 176.117 0.236 0.000 1.011 208 I CA -1.278 60.207 61.300 0.308 0.000 1.105 208 I CB 1.734 39.920 38.000 0.310 0.000 1.291 208 I HN 0.246 nan 8.210 nan 0.000 0.474 209 V N 4.678 124.734 119.914 0.236 0.000 2.333 209 V HA 0.256 4.375 4.120 -0.001 0.000 0.274 209 V C 0.228 176.321 176.094 -0.002 0.000 1.028 209 V CA -0.581 61.771 62.300 0.085 0.000 0.851 209 V CB 0.942 32.823 31.823 0.097 0.000 1.000 209 V HN 0.520 nan 8.190 nan 0.000 0.456 210 V N 8.634 128.393 119.914 -0.259 0.000 2.461 210 V HA 0.286 4.405 4.120 -0.001 0.000 0.275 210 V C -1.578 173.943 176.094 -0.956 0.000 1.047 210 V CA -1.578 60.355 62.300 -0.611 0.000 0.955 210 V CB 1.338 32.843 31.823 -0.529 0.000 0.988 210 V HN 0.715 nan 8.190 nan 0.000 0.471 211 P HA -0.003 nan 4.420 nan 0.000 0.270 211 P C -0.690 175.973 177.300 -1.061 0.000 1.223 211 P CA -0.295 61.925 63.100 -1.466 0.000 0.785 211 P CB 0.684 31.027 31.700 -2.262 0.000 0.923 212 W N 1.652 122.528 121.300 -0.707 0.000 2.215 212 W HA 0.225 4.886 4.660 0.000 0.000 0.342 212 W C -1.204 175.057 176.519 -0.429 0.000 1.237 212 W CA -1.648 55.377 57.345 -0.533 0.000 1.283 212 W CB -0.727 28.435 29.460 -0.496 0.000 1.131 212 W HN 0.424 nan 8.180 nan 0.000 0.606 213 P HA -0.285 nan 4.420 nan 0.000 0.215 213 P C 1.396 178.675 177.300 -0.034 0.000 1.157 213 P CA 1.919 65.031 63.100 0.019 0.000 0.874 213 P CB 0.312 32.102 31.700 0.150 0.000 0.790 214 E N 0.071 120.278 120.200 0.012 0.000 2.072 214 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 214 E C 1.957 178.489 176.600 -0.113 0.000 0.985 214 E CA 1.509 57.883 56.400 -0.044 0.000 0.801 214 E CB -0.716 28.984 29.700 -0.001 0.000 0.750 214 E HN 0.401 nan 8.360 nan 0.000 0.452 215 E N -0.065 120.086 120.200 -0.083 0.000 2.204 215 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 215 E C 2.054 178.534 176.600 -0.200 0.000 0.989 215 E CA 0.833 57.185 56.400 -0.080 0.000 0.824 215 E CB -0.350 29.348 29.700 -0.002 0.000 0.756 215 E HN 0.250 nan 8.360 nan 0.000 0.477 216 L N 1.781 122.765 121.223 -0.398 0.000 2.056 216 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 216 L C 2.364 178.936 176.870 -0.497 0.000 1.078 216 L CA 1.928 56.440 54.840 -0.546 0.000 0.749 216 L CB -0.428 41.214 42.059 -0.696 0.000 0.901 216 L HN 0.034 nan 8.230 nan 0.000 0.433 217 K N -0.909 119.092 120.400 -0.666 0.000 2.228 217 K HA -0.152 4.167 4.320 -0.001 0.000 0.202 217 K C 1.574 177.888 176.600 -0.477 0.000 1.051 217 K CA 0.967 56.653 56.287 -1.001 0.000 0.960 217 K CB 0.131 32.011 32.500 -1.032 0.000 0.743 217 K HN 0.197 nan 8.250 nan 0.000 0.458 218 E N 0.718 120.761 120.200 -0.261 0.000 2.489 218 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 218 E C -1.065 175.489 176.600 -0.076 0.000 1.057 218 E CA 0.315 56.633 56.400 -0.138 0.000 0.866 218 E CB 0.433 30.085 29.700 -0.080 0.000 0.916 218 E HN 0.242 nan 8.360 nan 0.000 0.500 219 D N -2.050 118.314 120.400 -0.059 0.000 3.204 219 D HA 0.044 4.683 4.640 -0.001 0.000 0.220 219 D C -2.420 173.958 176.300 0.131 0.000 1.451 219 D CA -0.637 53.381 54.000 0.030 0.000 1.183 219 D CB 0.211 41.048 40.800 0.062 0.000 1.348 219 D HN -0.152 nan 8.370 nan 0.000 0.664 220 P HA -0.072 nan 4.420 nan 0.000 0.216 220 P C 1.481 178.949 177.300 0.279 0.000 1.153 220 P CA 1.078 64.311 63.100 0.222 0.000 0.848 220 P CB 0.325 32.131 31.700 0.176 0.000 0.787 221 T N -0.327 114.321 114.554 0.157 0.000 2.665 221 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 221 T C 1.859 176.606 174.700 0.078 0.000 1.035 221 T CA 1.627 63.794 62.100 0.112 0.000 1.151 221 T CB -0.613 68.284 68.868 0.050 0.000 0.862 221 T HN 0.120 nan 8.240 nan 0.000 0.438 222 R N -0.299 120.215 120.500 0.023 0.000 2.119 222 R HA -0.166 4.174 4.340 -0.001 0.000 0.246 222 R C 1.011 177.093 176.300 -0.362 0.000 1.146 222 R CA 1.801 57.776 56.100 -0.208 0.000 0.962 222 R CB -0.223 29.903 30.300 -0.290 0.000 0.863 222 R HN 0.497 nan 8.270 nan 0.000 0.442 223 W N -0.093 121.261 121.300 0.089 0.000 3.194 223 W HA 0.418 5.077 4.660 -0.001 0.000 0.408 223 W C 0.776 177.467 176.519 0.287 0.000 1.072 223 W CA 0.033 57.480 57.345 0.171 0.000 1.953 223 W CB 0.115 29.633 29.460 0.096 0.000 1.091 223 W HN 0.280 nan 8.180 nan 0.000 0.699 224 G N 1.013 110.022 108.800 0.349 0.000 2.390 224 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.299 224 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.299 224 G C 0.165 175.373 174.900 0.514 0.000 1.002 224 G CA 0.961 46.274 45.100 0.356 0.000 0.979 224 G HN 0.540 nan 8.290 nan 0.000 0.513 225 Y N -0.204 120.296 120.300 0.333 0.000 2.500 225 Y HA 0.191 4.741 4.550 -0.001 0.000 0.246 225 Y C 2.151 178.207 175.900 0.260 0.000 1.146 225 Y CA 0.624 58.914 58.100 0.318 0.000 1.230 225 Y CB 0.460 39.093 38.460 0.288 0.000 1.214 225 Y HN 0.368 nan 8.280 nan 0.000 0.526 226 E N -0.304 120.071 120.200 0.292 0.000 2.463 226 E HA -0.200 4.149 4.350 -0.001 0.000 0.201 226 E C 0.206 176.886 176.600 0.134 0.000 1.045 226 E CA 1.300 57.807 56.400 0.178 0.000 0.872 226 E CB -0.096 29.680 29.700 0.127 0.000 0.797 226 E HN 0.435 nan 8.360 nan 0.000 0.538 227 D N 0.535 121.015 120.400 0.133 0.000 2.379 227 D HA 0.034 4.674 4.640 -0.001 0.000 0.208 227 D C 0.065 176.434 176.300 0.115 0.000 1.065 227 D CA -0.172 53.900 54.000 0.120 0.000 0.848 227 D CB -0.275 40.587 40.800 0.103 0.000 0.949 227 D HN 0.182 nan 8.370 nan 0.000 0.509 228 N N 0.714 119.424 118.700 0.017 0.000 2.353 228 N HA -0.068 4.671 4.740 -0.001 0.000 0.248 228 N C 0.282 175.953 175.510 0.269 0.000 1.240 228 N CA 0.259 53.268 53.050 -0.068 0.000 0.862 228 N CB 0.541 38.608 38.487 -0.700 0.000 1.086 228 N HN -0.053 nan 8.380 nan 0.000 0.453 229 L N 2.394 123.650 121.223 0.054 0.000 3.135 229 L HA 0.256 4.595 4.340 -0.001 0.000 0.279 229 L C 1.387 178.005 176.870 -0.420 0.000 1.200 229 L CA 0.360 55.107 54.840 -0.155 0.000 1.016 229 L CB -0.419 41.599 42.059 -0.068 0.000 1.391 229 L HN 0.890 nan 8.230 nan 0.000 0.588 230 T N -3.972 110.428 114.554 -0.255 0.000 3.044 230 T HA -0.072 4.277 4.350 -0.001 0.000 0.250 230 T C 1.690 176.241 174.700 -0.248 0.000 1.081 230 T CA 0.317 62.285 62.100 -0.220 0.000 1.040 230 T CB -0.512 68.323 68.868 -0.055 0.000 0.962 230 T HN 0.506 nan 8.240 nan 0.000 0.506 231 W N 1.771 122.987 121.300 -0.140 0.000 2.387 231 W HA -0.114 4.545 4.660 -0.000 0.000 0.272 231 W C 1.321 177.651 176.519 -0.314 0.000 1.224 231 W CA 0.544 57.691 57.345 -0.331 0.000 1.210 231 W CB -0.933 28.152 29.460 -0.625 0.000 1.125 231 W HN 0.347 nan 8.180 nan 0.000 0.572 232 Q N 0.895 120.105 119.800 -0.983 0.000 2.248 232 Q HA -0.237 4.102 4.340 -0.001 0.000 0.208 232 Q C 2.536 178.340 176.000 -0.326 0.000 0.984 232 Q CA 2.548 57.860 55.803 -0.818 0.000 0.875 232 Q CB -0.059 28.131 28.738 -0.914 0.000 0.910 232 Q HN 0.543 nan 8.270 nan 0.000 0.433 233 Q N -0.412 119.236 119.800 -0.254 0.000 2.644 233 Q HA -0.064 4.276 4.340 -0.001 0.000 0.220 233 Q C 1.243 177.188 176.000 -0.092 0.000 0.866 233 Q CA 1.043 56.761 55.803 -0.143 0.000 0.915 233 Q CB -0.523 28.137 28.738 -0.129 0.000 1.191 233 Q HN 0.309 nan 8.270 nan 0.000 0.641 234 D N 1.776 122.134 120.400 -0.069 0.000 2.378 234 D HA -0.113 4.526 4.640 -0.001 0.000 0.227 234 D C -0.244 176.062 176.300 0.010 0.000 1.012 234 D CA 0.732 54.724 54.000 -0.013 0.000 0.905 234 D CB -0.537 40.292 40.800 0.048 0.000 0.895 234 D HN 0.294 nan 8.370 nan 0.000 0.532 235 D N -0.401 119.965 120.400 -0.057 0.000 2.779 235 D HA -0.301 4.339 4.640 -0.001 0.000 0.223 235 D C -0.660 175.612 176.300 -0.048 0.000 1.227 235 D CA 0.473 54.391 54.000 -0.136 0.000 0.653 235 D CB -1.562 39.238 40.800 0.001 0.000 0.973 235 D HN 0.240 nan 8.370 nan 0.000 0.402 236 F N -2.679 117.447 119.950 0.293 0.000 3.018 236 F HA -0.182 4.345 4.527 -0.000 0.000 0.287 236 F C 1.719 177.551 175.800 0.052 0.000 0.813 236 F CA 0.785 58.880 58.000 0.159 0.000 1.209 236 F CB -1.790 37.244 39.000 0.057 0.000 1.321 236 F HN 0.341 nan 8.300 nan 0.000 0.477 237 G N 0.054 108.994 108.800 0.233 0.000 3.639 237 G HA2 0.292 4.251 3.960 -0.001 0.000 0.279 237 G HA3 0.292 4.251 3.960 -0.001 0.000 0.279 237 G C 1.216 176.226 174.900 0.184 0.000 1.312 237 G CA 0.225 45.491 45.100 0.276 0.000 1.355 237 G HN 0.393 nan 8.290 nan 0.000 0.595 238 L N 1.274 122.514 121.223 0.028 0.000 2.051 238 L HA -0.189 4.150 4.340 -0.001 0.000 0.214 238 L C 2.722 179.529 176.870 -0.106 0.000 1.076 238 L CA 2.149 56.961 54.840 -0.047 0.000 0.758 238 L CB -0.304 41.592 42.059 -0.271 0.000 0.890 238 L HN 0.519 nan 8.230 nan 0.000 0.433 239 I N -3.762 116.665 120.570 -0.238 0.000 2.335 239 I HA -0.326 3.844 4.170 -0.001 0.000 0.251 239 I C 2.209 178.200 176.117 -0.211 0.000 1.129 239 I CA 1.711 62.816 61.300 -0.326 0.000 1.402 239 I CB -1.072 36.617 38.000 -0.518 0.000 1.069 239 I HN 0.199 nan 8.210 nan 0.000 0.424 240 Y N 1.359 121.624 120.300 -0.059 0.000 2.200 240 Y HA -0.023 4.526 4.550 -0.001 0.000 0.290 240 Y C 2.840 178.743 175.900 0.005 0.000 1.137 240 Y CA 1.212 59.304 58.100 -0.012 0.000 1.163 240 Y CB -0.276 38.191 38.460 0.013 0.000 0.988 240 Y HN -0.040 nan 8.280 nan 0.000 0.518 241 R N -0.068 120.536 120.500 0.173 0.000 2.237 241 R HA -0.076 4.264 4.340 -0.001 0.000 0.219 241 R C 1.469 177.826 176.300 0.095 0.000 1.080 241 R CA 1.377 57.552 56.100 0.125 0.000 0.995 241 R CB -0.203 30.172 30.300 0.125 0.000 0.875 241 R HN 0.351 nan 8.270 nan 0.000 0.462 242 V N -2.909 117.042 119.914 0.062 0.000 3.483 242 V HA 0.242 4.361 4.120 -0.001 0.000 0.301 242 V C 0.160 176.280 176.094 0.044 0.000 1.389 242 V CA -0.355 61.982 62.300 0.062 0.000 1.101 242 V CB -0.160 31.700 31.823 0.062 0.000 0.971 242 V HN 0.145 nan 8.190 nan 0.000 0.434 243 K N 0.167 120.592 120.400 0.041 0.000 3.117 243 K HA -0.161 4.159 4.320 -0.001 0.000 0.269 243 K C 0.582 177.180 176.600 -0.004 0.000 1.098 243 K CA 0.566 56.877 56.287 0.039 0.000 0.785 243 K CB -1.873 30.664 32.500 0.061 0.000 1.242 243 K HN 1.012 nan 8.250 nan 0.000 0.491 244 A N 1.879 124.655 122.820 -0.073 0.000 2.511 244 A HA 0.250 4.570 4.320 -0.001 0.000 0.242 244 A C 0.797 178.309 177.584 -0.120 0.000 1.069 244 A CA 0.837 52.797 52.037 -0.127 0.000 0.763 244 A CB -0.086 18.754 19.000 -0.268 0.000 1.001 244 A HN 0.618 nan 8.150 nan 0.000 0.498 245 N N -1.007 117.660 118.700 -0.054 0.000 2.297 245 N HA 0.136 4.876 4.740 -0.001 0.000 0.244 245 N C -0.891 174.715 175.510 0.160 0.000 1.412 245 N CA 0.013 53.073 53.050 0.017 0.000 0.837 245 N CB 0.254 38.780 38.487 0.065 0.000 1.336 245 N HN 0.288 nan 8.380 nan 0.000 0.508 246 T N 0.893 115.498 114.554 0.084 0.000 2.991 246 T HA 0.474 4.823 4.350 -0.001 0.000 0.303 246 T C -0.711 174.025 174.700 0.061 0.000 1.015 246 T CA -0.396 61.784 62.100 0.134 0.000 1.007 246 T CB 1.521 70.419 68.868 0.049 0.000 1.034 246 T HN 0.116 nan 8.240 nan 0.000 0.446 247 I N 2.528 123.210 120.570 0.187 0.000 2.392 247 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 247 I C 0.363 176.526 176.117 0.076 0.000 0.985 247 I CA -0.850 60.519 61.300 0.116 0.000 1.221 247 I CB 1.655 39.786 38.000 0.220 0.000 1.366 247 I HN 0.304 nan 8.210 nan 0.000 0.467 248 R N 5.799 126.296 120.500 -0.006 0.000 2.288 248 R HA 0.417 4.756 4.340 -0.001 0.000 0.326 248 R C -1.350 174.973 176.300 0.038 0.000 0.959 248 R CA -0.581 55.521 56.100 0.004 0.000 0.834 248 R CB 0.646 30.903 30.300 -0.072 0.000 1.157 248 R HN 0.283 nan 8.270 nan 0.000 0.470 249 F N 2.908 122.716 119.950 -0.236 0.000 2.443 249 F HA 0.247 4.773 4.527 -0.001 0.000 0.353 249 F C 0.571 176.258 175.800 -0.189 0.000 1.101 249 F CA -0.215 57.648 58.000 -0.228 0.000 1.226 249 F CB 1.007 39.808 39.000 -0.332 0.000 1.140 249 F HN 0.260 nan 8.300 nan 0.000 0.557 250 K N 2.605 122.979 120.400 -0.043 0.000 2.575 250 K HA 0.730 5.049 4.320 -0.001 0.000 0.236 250 K C -1.428 175.020 176.600 -0.254 0.000 0.976 250 K CA -0.198 55.991 56.287 -0.162 0.000 0.985 250 K CB 0.912 33.316 32.500 -0.160 0.000 1.198 250 K HN 0.655 nan 8.250 nan 0.000 0.464 251 A N 3.346 125.998 122.820 -0.280 0.000 2.401 251 A HA 0.654 4.974 4.320 -0.001 0.000 0.310 251 A C -1.693 175.697 177.584 -0.324 0.000 1.075 251 A CA -0.625 51.260 52.037 -0.254 0.000 0.746 251 A CB 0.699 19.642 19.000 -0.095 0.000 1.277 251 A HN 0.541 nan 8.150 nan 0.000 0.425 252 Y N 1.933 122.228 120.300 -0.009 0.000 2.587 252 Y HA 0.331 4.880 4.550 -0.001 0.000 0.328 252 Y C 0.204 176.099 175.900 -0.008 0.000 0.980 252 Y CA -0.667 57.432 58.100 -0.002 0.000 1.272 252 Y CB 1.183 39.645 38.460 0.002 0.000 1.094 252 Y HN 0.529 nan 8.280 nan 0.000 0.503 253 L N 3.851 125.126 121.223 0.087 0.000 2.583 253 L HA -0.050 4.289 4.340 -0.001 0.000 0.280 253 L C 0.345 177.361 176.870 0.244 0.000 1.261 253 L CA 0.161 55.014 54.840 0.022 0.000 1.164 253 L CB -0.355 41.503 42.059 -0.335 0.000 1.402 253 L HN 0.595 nan 8.230 nan 0.000 0.443 254 D N 1.154 121.696 120.400 0.236 0.000 2.433 254 D HA -0.115 4.525 4.640 -0.001 0.000 0.274 254 D C 1.358 177.833 176.300 0.292 0.000 1.344 254 D CA 0.395 54.515 54.000 0.200 0.000 0.989 254 D CB 0.945 41.791 40.800 0.077 0.000 1.116 254 D HN 0.351 nan 8.370 nan 0.000 0.533 255 S N 2.496 118.225 115.700 0.049 0.000 2.423 255 S HA -0.177 4.292 4.470 -0.001 0.000 0.238 255 S C 1.860 176.091 174.600 -0.615 0.000 1.028 255 S CA 1.099 58.966 58.200 -0.556 0.000 1.000 255 S CB -0.022 62.998 63.200 -0.299 0.000 0.797 255 S HN 0.445 nan 8.310 nan 0.000 0.487 256 V N 0.481 120.297 119.914 -0.163 0.000 2.214 256 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 256 V C 1.927 178.018 176.094 -0.006 0.000 1.047 256 V CA 2.094 64.360 62.300 -0.057 0.000 0.998 256 V CB -1.017 30.859 31.823 0.088 0.000 0.633 256 V HN 0.549 nan 8.190 nan 0.000 0.446 257 Y N 0.767 121.031 120.300 -0.060 0.000 2.516 257 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 257 Y C 0.771 176.595 175.900 -0.127 0.000 1.166 257 Y CA 0.491 58.525 58.100 -0.110 0.000 1.350 257 Y CB -0.750 37.637 38.460 -0.121 0.000 0.967 257 Y HN 0.505 nan 8.280 nan 0.000 0.568 258 F N -2.049 117.864 119.950 -0.062 0.000 2.828 258 F HA 0.480 5.006 4.527 -0.002 0.000 0.355 258 F C -2.585 173.238 175.800 0.038 0.000 1.200 258 F CA -3.319 54.666 58.000 -0.026 0.000 1.062 258 F CB 0.715 39.803 39.000 0.148 0.000 1.351 258 F HN -0.356 nan 8.300 nan 0.000 0.504 259 P HA -0.140 nan 4.420 nan 0.000 0.214 259 P C 1.379 178.694 177.300 0.025 0.000 1.167 259 P CA 1.668 64.732 63.100 -0.061 0.000 0.882 259 P CB 0.257 31.927 31.700 -0.050 0.000 0.777 260 E N 1.684 121.929 120.200 0.076 0.000 2.187 260 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 260 E C 1.786 178.472 176.600 0.143 0.000 1.004 260 E CA 2.165 58.621 56.400 0.093 0.000 0.813 260 E CB -1.239 28.516 29.700 0.092 0.000 0.736 260 E HN 0.227 nan 8.360 nan 0.000 0.468 261 A N 1.182 124.157 122.820 0.258 0.000 2.016 261 A HA 0.345 4.664 4.320 -0.001 0.000 0.217 261 A C 2.024 179.780 177.584 0.286 0.000 1.162 261 A CA 0.921 53.175 52.037 0.361 0.000 0.662 261 A CB -0.121 19.296 19.000 0.696 0.000 0.812 261 A HN 0.362 nan 8.150 nan 0.000 0.450 262 A N 0.482 123.384 122.820 0.136 0.000 3.260 262 A HA 0.581 4.901 4.320 -0.001 0.000 0.268 262 A C 0.227 177.824 177.584 0.021 0.000 1.491 262 A CA -0.455 51.603 52.037 0.036 0.000 1.181 262 A CB -0.669 18.239 19.000 -0.154 0.000 1.137 262 A HN 0.395 nan 8.150 nan 0.000 0.642 263 L N -0.148 121.107 121.223 0.053 0.000 2.472 263 L HA 0.218 4.557 4.340 -0.001 0.000 0.260 263 L C -1.785 175.100 176.870 0.025 0.000 1.209 263 L CA -1.809 53.051 54.840 0.033 0.000 0.817 263 L CB 0.509 42.593 42.059 0.041 0.000 1.106 263 L HN 0.197 nan 8.230 nan 0.000 0.479 264 P HA 0.096 nan 4.420 nan 0.000 0.237 264 P C 0.270 177.579 177.300 0.014 0.000 1.701 264 P CA 0.366 63.472 63.100 0.010 0.000 0.955 264 P CB -0.059 31.643 31.700 0.004 0.000 1.937 265 G N 0.391 109.204 108.800 0.021 0.000 2.598 265 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.221 265 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.221 265 G C -0.010 174.906 174.900 0.027 0.000 1.019 265 G CA -0.649 44.462 45.100 0.020 0.000 0.912 265 G HN 0.507 nan 8.290 nan 0.000 0.574 266 N N -0.369 118.357 118.700 0.042 0.000 2.263 266 N HA 0.404 5.144 4.740 -0.001 0.000 0.239 266 N C 1.107 176.644 175.510 0.045 0.000 1.317 266 N CA -0.196 52.887 53.050 0.056 0.000 0.909 266 N CB 0.753 39.296 38.487 0.094 0.000 1.171 266 N HN -0.114 nan 8.380 nan 0.000 0.492 267 K N -1.147 119.280 120.400 0.046 0.000 2.379 267 K HA 0.217 4.536 4.320 -0.001 0.000 0.194 267 K C 0.726 177.336 176.600 0.017 0.000 1.031 267 K CA 0.642 56.940 56.287 0.018 0.000 1.037 267 K CB -0.697 31.801 32.500 -0.003 0.000 0.824 267 K HN 0.862 nan 8.250 nan 0.000 0.516 268 G N 1.632 110.480 108.800 0.079 0.000 2.725 268 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 268 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 268 G C -0.422 174.564 174.900 0.142 0.000 1.357 268 G CA -0.283 44.872 45.100 0.091 0.000 0.866 268 G HN 0.201 nan 8.290 nan 0.000 0.548 269 F N -1.402 118.638 119.950 0.149 0.000 2.507 269 F HA 0.921 5.448 4.527 -0.000 0.000 0.327 269 F C 1.052 176.915 175.800 0.105 0.000 1.068 269 F CA -1.382 56.709 58.000 0.151 0.000 0.965 269 F CB 1.788 40.995 39.000 0.344 0.000 1.192 269 F HN 0.481 nan 8.300 nan 0.000 0.476 270 R N -0.223 120.402 120.500 0.208 0.000 2.517 270 R HA 0.245 4.585 4.340 -0.001 0.000 0.265 270 R C -0.361 176.199 176.300 0.434 0.000 0.921 270 R CA -0.239 55.985 56.100 0.207 0.000 1.054 270 R CB 0.712 30.903 30.300 -0.182 0.000 1.340 270 R HN 0.702 nan 8.270 nan 0.000 0.551 271 Q N 0.498 120.520 119.800 0.370 0.000 2.348 271 Q HA 0.515 4.854 4.340 -0.001 0.000 0.271 271 Q C -0.927 175.251 176.000 0.296 0.000 1.067 271 Q CA -0.787 55.210 55.803 0.324 0.000 0.839 271 Q CB 2.477 31.325 28.738 0.183 0.000 1.354 271 Q HN -0.091 nan 8.270 nan 0.000 0.447 272 I N 0.664 121.373 120.570 0.231 0.000 2.913 272 I HA 0.494 4.664 4.170 -0.001 0.000 0.302 272 I C -0.448 175.773 176.117 0.174 0.000 1.246 272 I CA -0.474 60.941 61.300 0.192 0.000 1.010 272 I CB 1.932 40.082 38.000 0.250 0.000 1.259 272 I HN 0.857 nan 8.210 nan 0.000 0.434 273 S N 4.106 119.894 115.700 0.146 0.000 2.636 273 S HA 0.769 5.239 4.470 -0.001 0.000 0.268 273 S C -1.762 172.932 174.600 0.156 0.000 1.159 273 S CA -0.781 57.527 58.200 0.180 0.000 0.815 273 S CB 2.332 65.554 63.200 0.037 0.000 1.130 273 S HN 0.300 nan 8.310 nan 0.000 0.471 274 I N 1.362 122.053 120.570 0.202 0.000 2.478 274 I HA 0.467 4.636 4.170 -0.001 0.000 0.287 274 I C -1.218 175.020 176.117 0.201 0.000 1.042 274 I CA -0.702 60.720 61.300 0.203 0.000 1.067 274 I CB 1.348 39.541 38.000 0.322 0.000 1.233 274 I HN 0.722 nan 8.210 nan 0.000 0.431 275 I N 5.593 126.278 120.570 0.191 0.000 2.382 275 I HA 0.222 4.391 4.170 -0.001 0.000 0.285 275 I C 0.440 176.702 176.117 0.242 0.000 1.007 275 I CA -0.479 60.937 61.300 0.193 0.000 1.142 275 I CB 2.006 40.081 38.000 0.125 0.000 1.289 275 I HN 0.562 nan 8.210 nan 0.000 0.453 276 T N 2.132 116.815 114.554 0.216 0.000 2.817 276 T HA 0.267 4.617 4.350 -0.001 0.000 0.293 276 T C 0.498 175.291 174.700 0.156 0.000 0.964 276 T CA -0.590 61.619 62.100 0.182 0.000 1.085 276 T CB 0.686 69.640 68.868 0.145 0.000 0.921 276 T HN 0.621 nan 8.240 nan 0.000 0.502 277 N N 1.394 120.188 118.700 0.158 0.000 2.714 277 N HA -0.100 4.639 4.740 -0.001 0.000 0.253 277 N C -2.509 173.051 175.510 0.083 0.000 1.024 277 N CA 0.452 53.572 53.050 0.117 0.000 0.726 277 N CB -1.203 37.325 38.487 0.069 0.000 0.908 277 N HN 0.620 nan 8.380 nan 0.000 0.542 278 P HA 0.184 nan 4.420 nan 0.000 0.274 278 P C 0.430 177.665 177.300 -0.109 0.000 1.231 278 P CA -0.271 62.818 63.100 -0.018 0.000 0.790 278 P CB 1.007 32.648 31.700 -0.098 0.000 0.951 279 L N 1.448 122.613 121.223 -0.098 0.000 2.360 279 L HA 0.331 4.671 4.340 -0.001 0.000 0.271 279 L C 1.249 178.012 176.870 -0.179 0.000 1.057 279 L CA -0.958 53.814 54.840 -0.113 0.000 0.803 279 L CB 0.519 42.536 42.059 -0.069 0.000 1.207 279 L HN 0.303 nan 8.230 nan 0.000 0.445 280 E N 1.062 121.170 120.200 -0.153 0.000 2.404 280 E HA 0.225 4.575 4.350 -0.001 0.000 0.261 280 E C -0.155 176.397 176.600 -0.080 0.000 1.074 280 E CA -0.325 55.994 56.400 -0.135 0.000 0.917 280 E CB 1.029 30.714 29.700 -0.024 0.000 0.965 280 E HN 0.636 nan 8.360 nan 0.000 0.433 281 A N 2.908 125.697 122.820 -0.052 0.000 2.507 281 A HA 0.045 4.365 4.320 -0.001 0.000 0.235 281 A C 0.200 177.763 177.584 -0.035 0.000 1.070 281 A CA 0.430 52.442 52.037 -0.042 0.000 0.768 281 A CB 0.238 19.229 19.000 -0.015 0.000 1.011 281 A HN 0.467 nan 8.150 nan 0.000 0.502 282 K N 0.611 120.981 120.400 -0.050 0.000 2.203 282 K HA 0.543 4.863 4.320 -0.001 0.000 0.251 282 K C 0.951 177.504 176.600 -0.077 0.000 0.944 282 K CA -0.079 56.182 56.287 -0.043 0.000 0.829 282 K CB 1.921 34.400 32.500 -0.036 0.000 1.125 282 K HN 0.693 nan 8.250 nan 0.000 0.430 283 A N 2.065 124.845 122.820 -0.066 0.000 1.898 283 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 283 A C 0.013 177.337 177.584 -0.434 0.000 1.181 283 A CA 1.366 53.308 52.037 -0.159 0.000 0.620 283 A CB -0.278 18.716 19.000 -0.011 0.000 0.819 283 A HN 0.759 nan 8.150 nan 0.000 0.442 284 H N -2.501 116.562 119.070 -0.010 0.000 2.966 284 H HA 0.280 4.835 4.556 -0.001 0.000 0.347 284 H C -2.020 173.297 175.328 -0.018 0.000 1.048 284 H CA -1.203 54.837 56.048 -0.014 0.000 1.295 284 H CB 1.773 31.529 29.762 -0.011 0.000 1.744 284 H HN -0.068 nan 8.280 nan 0.000 0.513 285 P HA -0.356 nan 4.420 nan 0.000 0.221 285 P C 0.915 178.228 177.300 0.022 0.000 1.153 285 P CA 1.489 64.602 63.100 0.021 0.000 0.858 285 P CB 0.525 32.231 31.700 0.011 0.000 0.783 286 N N -0.407 118.317 118.700 0.041 0.000 2.398 286 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 286 N C -0.085 175.438 175.510 0.022 0.000 1.122 286 N CA 0.094 53.157 53.050 0.022 0.000 0.866 286 N CB -0.104 38.392 38.487 0.014 0.000 0.970 286 N HN 0.061 nan 8.380 nan 0.000 0.462 287 D N 1.659 122.079 120.400 0.035 0.000 2.361 287 D HA 0.132 4.771 4.640 -0.001 0.000 0.239 287 D C -2.044 174.264 176.300 0.014 0.000 1.200 287 D CA -1.010 53.008 54.000 0.029 0.000 0.915 287 D CB 0.419 41.242 40.800 0.038 0.000 1.170 287 D HN 0.234 nan 8.370 nan 0.000 0.444 288 P HA 0.035 nan 4.420 nan 0.000 0.271 288 P C -0.323 176.979 177.300 0.003 0.000 1.218 288 P CA -0.416 62.688 63.100 0.007 0.000 0.780 288 P CB 0.666 32.371 31.700 0.009 0.000 0.901 289 N N 1.083 119.782 118.700 -0.002 0.000 2.508 289 N HA 0.208 4.947 4.740 -0.001 0.000 0.264 289 N C -0.459 175.050 175.510 -0.002 0.000 1.216 289 N CA -0.027 53.019 53.050 -0.007 0.000 0.943 289 N CB 0.613 39.094 38.487 -0.010 0.000 1.113 289 N HN 0.176 nan 8.380 nan 0.000 0.447 290 V N 2.648 122.559 119.914 -0.006 0.000 2.525 290 V HA 0.147 4.266 4.120 -0.001 0.000 0.299 290 V C -0.182 175.911 176.094 -0.003 0.000 1.034 290 V CA -1.011 61.292 62.300 0.005 0.000 0.863 290 V CB 1.824 33.657 31.823 0.016 0.000 0.999 290 V HN 0.423 nan 8.190 nan 0.000 0.423 291 K N 3.701 124.109 120.400 0.014 0.000 2.382 291 K HA 0.372 4.692 4.320 -0.001 0.000 0.286 291 K C 0.481 177.106 176.600 0.042 0.000 1.062 291 K CA 0.121 56.421 56.287 0.021 0.000 1.000 291 K CB 0.840 33.364 32.500 0.041 0.000 0.954 291 K HN 0.819 nan 8.250 nan 0.000 0.470 292 A N 3.757 126.557 122.820 -0.032 0.000 2.548 292 A HA 0.007 4.327 4.320 -0.001 0.000 0.247 292 A C 0.441 178.185 177.584 0.267 0.000 1.067 292 A CA 0.283 52.300 52.037 -0.032 0.000 0.757 292 A CB 0.017 18.602 19.000 -0.690 0.000 0.996 292 A HN 0.765 nan 8.150 nan 0.000 0.504 293 E N 1.658 122.097 120.200 0.398 0.000 2.759 293 E HA 0.053 4.403 4.350 -0.001 0.000 0.220 293 E C -0.091 176.729 176.600 0.367 0.000 0.974 293 E CA -0.229 56.390 56.400 0.365 0.000 1.148 293 E CB 0.516 30.330 29.700 0.189 0.000 1.059 293 E HN 0.699 nan 8.360 nan 0.000 0.493 294 K N 0.862 121.542 120.400 0.467 0.000 2.273 294 K HA 0.108 4.428 4.320 -0.001 0.000 0.240 294 K C 0.238 177.007 176.600 0.280 0.000 1.056 294 K CA -0.168 56.237 56.287 0.197 0.000 0.910 294 K CB 0.521 32.916 32.500 -0.174 0.000 1.196 294 K HN -0.137 nan 8.250 nan 0.000 0.509 295 D N -0.895 119.610 120.400 0.175 0.000 2.162 295 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 295 D C 0.016 176.509 176.300 0.322 0.000 0.964 295 D CA 1.312 55.436 54.000 0.207 0.000 0.847 295 D CB 0.044 40.940 40.800 0.160 0.000 0.988 295 D HN 0.297 nan 8.370 nan 0.000 0.480 296 Y N -1.206 119.189 120.300 0.159 0.000 2.659 296 Y HA 0.499 5.049 4.550 -0.001 0.000 0.333 296 Y C -1.403 174.459 175.900 -0.065 0.000 1.064 296 Y CA -1.008 57.213 58.100 0.202 0.000 1.141 296 Y CB 1.338 40.018 38.460 0.365 0.000 1.316 296 Y HN -0.215 nan 8.280 nan 0.000 0.509 297 Y N 0.432 120.646 120.300 -0.144 0.000 2.662 297 Y HA 0.263 4.814 4.550 0.001 0.000 0.334 297 Y C -1.479 174.339 175.900 -0.137 0.000 1.185 297 Y CA -1.378 56.692 58.100 -0.050 0.000 1.074 297 Y CB 1.601 39.930 38.460 -0.218 0.000 1.330 297 Y HN 0.487 nan 8.280 nan 0.000 0.458 298 D N 3.096 123.634 120.400 0.229 0.000 2.192 298 D HA 0.390 5.030 4.640 -0.001 0.000 0.246 298 D C -1.956 174.376 176.300 0.052 0.000 1.042 298 D CA -1.777 52.304 54.000 0.135 0.000 0.847 298 D CB 1.917 42.823 40.800 0.176 0.000 1.186 298 D HN 0.083 nan 8.370 nan 0.000 0.461 299 P HA -0.260 nan 4.420 nan 0.000 0.217 299 P C 1.108 178.483 177.300 0.126 0.000 1.158 299 P CA 1.505 64.612 63.100 0.012 0.000 0.887 299 P CB 0.152 31.831 31.700 -0.035 0.000 0.792 300 E N -0.864 119.385 120.200 0.081 0.000 2.110 300 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 300 E C 1.340 177.983 176.600 0.072 0.000 0.988 300 E CA 1.198 57.639 56.400 0.069 0.000 0.804 300 E CB -1.028 28.701 29.700 0.049 0.000 0.745 300 E HN 0.226 nan 8.360 nan 0.000 0.458 301 D N 0.455 120.917 120.400 0.102 0.000 2.378 301 D HA 0.101 4.741 4.640 -0.001 0.000 0.227 301 D C 0.203 176.551 176.300 0.080 0.000 1.012 301 D CA 0.501 54.580 54.000 0.132 0.000 0.905 301 D CB 0.239 41.182 40.800 0.239 0.000 0.895 301 D HN 0.212 nan 8.370 nan 0.000 0.532 302 L N 0.367 121.613 121.223 0.038 0.000 2.341 302 L HA 0.383 4.722 4.340 -0.001 0.000 0.267 302 L C 0.168 177.033 176.870 -0.009 0.000 1.009 302 L CA -0.913 53.903 54.840 -0.040 0.000 0.819 302 L CB 2.598 44.651 42.059 -0.011 0.000 1.323 302 L HN -0.173 nan 8.230 nan 0.000 0.425 303 M N 3.684 123.224 119.600 -0.100 0.000 2.251 303 M HA 0.226 4.706 4.480 -0.001 0.000 0.346 303 M C 0.236 176.257 176.300 -0.465 0.000 1.499 303 M CA -0.239 54.947 55.300 -0.190 0.000 1.128 303 M CB 0.276 32.781 32.600 -0.159 0.000 1.809 303 M HN 0.537 nan 8.290 nan 0.000 0.464 304 R N 4.201 124.339 120.500 -0.602 0.000 2.623 304 R HA 0.049 4.389 4.340 -0.001 0.000 0.271 304 R C -0.107 175.467 176.300 -1.209 0.000 1.043 304 R CA -0.090 55.182 56.100 -1.380 0.000 1.083 304 R CB 0.074 29.968 30.300 -0.676 0.000 0.974 304 R HN 0.932 nan 8.270 nan 0.000 0.436 305 H N -1.768 116.096 119.070 -2.010 0.000 3.642 305 H HA -0.178 4.378 4.556 -0.001 0.000 0.185 305 H C -0.199 174.883 175.328 -0.409 0.000 0.992 305 H CA 1.140 56.645 56.048 -0.906 0.000 1.216 305 H CB -1.250 28.206 29.762 -0.509 0.000 1.055 305 H HN 0.750 nan 8.280 nan 0.000 0.351 306 S N 0.282 115.771 115.700 -0.351 0.000 2.562 306 S HA 0.422 4.891 4.470 -0.001 0.000 0.281 306 S C 1.110 175.773 174.600 0.104 0.000 1.333 306 S CA 1.175 59.326 58.200 -0.083 0.000 1.052 306 S CB 0.905 64.042 63.200 -0.105 0.000 0.884 306 S HN 1.061 nan 8.310 nan 0.000 0.506 307 G N 3.622 112.472 108.800 0.083 0.000 2.725 307 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.220 307 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.220 307 G C -1.415 173.573 174.900 0.148 0.000 1.357 307 G CA -0.444 44.730 45.100 0.123 0.000 0.866 307 G HN 0.729 nan 8.290 nan 0.000 0.548 308 E N -0.398 119.893 120.200 0.151 0.000 2.165 308 E HA 0.427 4.777 4.350 -0.001 0.000 0.266 308 E C 0.048 176.749 176.600 0.167 0.000 0.889 308 E CA -0.819 55.669 56.400 0.148 0.000 0.756 308 E CB 1.620 31.391 29.700 0.119 0.000 1.131 308 E HN 0.627 nan 8.360 nan 0.000 0.411 309 M N 5.165 124.866 119.600 0.167 0.000 2.557 309 M HA 0.173 4.653 4.480 -0.001 0.000 0.328 309 M C 0.830 177.196 176.300 0.110 0.000 1.423 309 M CA -0.057 55.332 55.300 0.148 0.000 1.418 309 M CB -0.334 32.356 32.600 0.149 0.000 1.381 309 M HN 0.594 nan 8.290 nan 0.000 0.467 310 I N 2.335 122.982 120.570 0.127 0.000 3.428 310 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 310 I C -0.567 175.552 176.117 0.002 0.000 1.287 310 I CA 0.104 61.447 61.300 0.072 0.000 1.396 310 I CB -0.127 37.953 38.000 0.134 0.000 1.062 310 I HN 0.611 nan 8.210 nan 0.000 0.471 311 Y N 1.568 121.793 120.300 -0.126 0.000 2.474 311 Y HA 0.668 5.217 4.550 -0.001 0.000 0.326 311 Y C -1.641 174.212 175.900 -0.078 0.000 1.160 311 Y CA -1.591 56.387 58.100 -0.203 0.000 1.056 311 Y CB 1.471 39.696 38.460 -0.391 0.000 1.330 311 Y HN -0.039 nan 8.280 nan 0.000 0.447 312 M N 4.806 124.132 119.600 -0.458 0.000 2.501 312 M HA 0.520 4.999 4.480 -0.001 0.000 0.293 312 M C -1.562 174.498 176.300 -0.400 0.000 1.192 312 M CA -0.773 54.386 55.300 -0.236 0.000 0.886 312 M CB 2.890 35.418 32.600 -0.121 0.000 1.710 312 M HN 0.725 nan 8.290 nan 0.000 0.457 313 E N 1.856 122.000 120.200 -0.094 0.000 2.335 313 E HA 0.394 4.743 4.350 -0.001 0.000 0.280 313 E C -1.850 174.818 176.600 0.112 0.000 0.918 313 E CA -0.683 55.702 56.400 -0.025 0.000 0.765 313 E CB 1.771 31.542 29.700 0.118 0.000 1.218 313 E HN 0.701 nan 8.360 nan 0.000 0.425 314 N N 3.664 122.400 118.700 0.061 0.000 2.524 314 N HA 0.372 5.112 4.740 -0.001 0.000 0.261 314 N C -1.073 174.475 175.510 0.063 0.000 0.998 314 N CA -0.486 52.647 53.050 0.140 0.000 0.915 314 N CB 1.415 39.794 38.487 -0.180 0.000 1.187 314 N HN 0.402 nan 8.380 nan 0.000 0.507 315 R N 1.403 122.056 120.500 0.255 0.000 2.828 315 R HA 0.599 4.939 4.340 -0.001 0.000 0.264 315 R C -2.502 174.007 176.300 0.348 0.000 1.022 315 R CA -1.768 54.444 56.100 0.187 0.000 1.021 315 R CB 0.865 31.269 30.300 0.174 0.000 1.163 315 R HN 0.198 nan 8.270 nan 0.000 0.494 316 P HA 0.043 nan 4.420 nan 0.000 0.272 316 P C -2.298 175.136 177.300 0.224 0.000 1.240 316 P CA -0.952 62.392 63.100 0.407 0.000 0.791 316 P CB -0.033 31.883 31.700 0.359 0.000 0.978 317 P HA -0.042 nan 4.420 nan 0.000 0.267 317 P C -0.620 176.600 177.300 -0.134 0.000 1.195 317 P CA 1.020 64.099 63.100 -0.035 0.000 0.773 317 P CB 0.272 31.950 31.700 -0.037 0.000 0.837 318 I N 3.438 123.820 120.570 -0.313 0.000 2.448 318 I HA 0.246 4.415 4.170 -0.001 0.000 0.281 318 I C 1.125 177.125 176.117 -0.196 0.000 1.027 318 I CA -1.145 59.948 61.300 -0.345 0.000 1.111 318 I CB 0.822 38.351 38.000 -0.785 0.000 1.236 318 I HN 0.397 nan 8.210 nan 0.000 0.452 319 I N 5.222 125.745 120.570 -0.078 0.000 3.494 319 I HA 0.426 4.596 4.170 -0.001 0.000 0.266 319 I C 0.015 176.145 176.117 0.022 0.000 1.264 319 I CA -0.219 61.072 61.300 -0.016 0.000 1.230 319 I CB 0.700 38.698 38.000 -0.002 0.000 1.420 319 I HN 0.664 nan 8.210 nan 0.000 0.675 320 M N 1.393 121.025 119.600 0.054 0.000 2.366 320 M HA 0.647 5.126 4.480 -0.001 0.000 0.287 320 M C -1.388 174.945 176.300 0.055 0.000 1.083 320 M CA -0.726 54.625 55.300 0.085 0.000 0.934 320 M CB 1.170 33.873 32.600 0.172 0.000 1.852 320 M HN 0.820 nan 8.290 nan 0.000 0.502 321 A N 3.522 126.363 122.820 0.036 0.000 2.287 321 A HA 0.714 5.033 4.320 -0.001 0.000 0.273 321 A C 0.870 178.440 177.584 -0.024 0.000 1.091 321 A CA -0.792 51.249 52.037 0.007 0.000 0.817 321 A CB 0.745 19.747 19.000 0.003 0.000 1.069 321 A HN 1.097 nan 8.150 nan 0.000 0.492 322 M N 0.123 119.700 119.600 -0.038 0.000 2.200 322 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 322 M C 0.135 176.376 176.300 -0.100 0.000 1.074 322 M CA 1.591 56.846 55.300 -0.074 0.000 1.098 322 M CB -0.323 32.245 32.600 -0.054 0.000 1.268 322 M HN 0.610 nan 8.290 nan 0.000 0.432 323 D N 1.058 121.418 120.400 -0.068 0.000 3.179 323 D HA 0.168 4.807 4.640 -0.001 0.000 0.267 323 D C -0.086 176.186 176.300 -0.047 0.000 1.348 323 D CA 0.145 54.106 54.000 -0.064 0.000 0.897 323 D CB 0.398 41.168 40.800 -0.049 0.000 1.062 323 D HN 0.369 nan 8.370 nan 0.000 0.494 324 Q N -0.673 119.101 119.800 -0.043 0.000 3.321 324 Q HA 0.492 4.832 4.340 -0.001 0.000 0.257 324 Q C -0.932 175.061 176.000 -0.010 0.000 1.041 324 Q CA -0.425 55.364 55.803 -0.024 0.000 0.789 324 Q CB 1.951 30.685 28.738 -0.006 0.000 2.366 324 Q HN -0.020 nan 8.270 nan 0.000 0.416 325 T N 1.667 116.232 114.554 0.018 0.000 3.705 325 T HA 0.171 4.520 4.350 -0.001 0.000 0.342 325 T C -1.908 172.867 174.700 0.124 0.000 1.043 325 T CA -0.751 61.389 62.100 0.068 0.000 1.071 325 T CB 1.076 69.958 68.868 0.023 0.000 1.124 325 T HN 0.391 nan 8.240 nan 0.000 0.467 326 E N 2.248 122.551 120.200 0.171 0.000 2.229 326 E HA 0.186 4.535 4.350 -0.001 0.000 0.283 326 E C 0.215 176.951 176.600 0.228 0.000 1.030 326 E CA -0.449 56.068 56.400 0.194 0.000 0.836 326 E CB 1.493 31.329 29.700 0.227 0.000 1.068 326 E HN 0.701 nan 8.360 nan 0.000 0.401 327 E N 3.322 123.672 120.200 0.249 0.000 2.373 327 E HA 0.131 4.480 4.350 -0.001 0.000 0.267 327 E C -0.642 176.007 176.600 0.082 0.000 1.032 327 E CA -0.376 56.145 56.400 0.201 0.000 0.889 327 E CB 0.590 30.418 29.700 0.213 0.000 0.984 327 E HN 0.261 nan 8.360 nan 0.000 0.425 328 I N 4.381 124.931 120.570 -0.032 0.000 2.410 328 I HA 0.269 4.439 4.170 -0.001 0.000 0.286 328 I C -0.818 175.266 176.117 -0.054 0.000 1.009 328 I CA -0.597 60.694 61.300 -0.015 0.000 1.111 328 I CB 0.953 38.923 38.000 -0.050 0.000 1.262 328 I HN 0.580 nan 8.210 nan 0.000 0.443 329 N N 6.999 125.692 118.700 -0.011 0.000 2.319 329 N HA 0.796 5.536 4.740 -0.001 0.000 0.305 329 N C -0.992 174.501 175.510 -0.028 0.000 1.103 329 N CA -0.628 52.411 53.050 -0.019 0.000 0.815 329 N CB 2.889 41.377 38.487 0.001 0.000 1.288 329 N HN 0.377 nan 8.380 nan 0.000 0.493 330 I N 1.354 121.876 120.570 -0.079 0.000 2.827 330 I HA 0.350 4.519 4.170 -0.001 0.000 0.298 330 I C -1.305 174.727 176.117 -0.142 0.000 1.235 330 I CA -0.699 60.492 61.300 -0.183 0.000 1.021 330 I CB 2.359 40.020 38.000 -0.565 0.000 1.259 330 I HN 0.228 nan 8.210 nan 0.000 0.427 331 L N 4.934 126.138 121.223 -0.032 0.000 2.325 331 L HA 0.558 4.897 4.340 -0.001 0.000 0.281 331 L C -1.216 175.815 176.870 0.269 0.000 1.004 331 L CA -0.355 54.508 54.840 0.038 0.000 0.823 331 L CB 1.524 43.555 42.059 -0.047 0.000 1.236 331 L HN 0.411 nan 8.230 nan 0.000 0.415 332 F N 1.197 121.074 119.950 -0.122 0.000 2.444 332 F HA 0.416 4.943 4.527 -0.001 0.000 0.342 332 F C 0.390 176.097 175.800 -0.155 0.000 1.121 332 F CA -0.789 57.079 58.000 -0.219 0.000 0.997 332 F CB 2.429 41.243 39.000 -0.310 0.000 1.130 332 F HN 0.358 nan 8.300 nan 0.000 0.454 333 T N 4.142 118.643 114.554 -0.088 0.000 2.855 333 T HA 0.525 4.875 4.350 -0.001 0.000 0.281 333 T C -0.584 173.993 174.700 -0.207 0.000 1.007 333 T CA -0.302 61.793 62.100 -0.008 0.000 1.009 333 T CB 1.140 70.018 68.868 0.016 0.000 0.983 333 T HN 0.235 nan 8.240 nan 0.000 0.455 334 F N 0.000 119.932 119.950 -0.029 0.000 2.286 334 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 334 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 334 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574