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 1n80_1_C 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 0.000 176.286 176.117 0.282 0.000 1.063 7 I CA 0.000 61.359 61.300 0.099 0.000 1.566 7 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 8 Y N 3.464 123.765 120.300 0.001 0.000 2.320 8 Y HA 0.583 5.135 4.550 0.003 0.000 0.334 8 Y C 0.112 176.013 175.900 0.002 0.000 1.055 8 Y CA -0.679 57.421 58.100 0.001 0.000 1.143 8 Y CB 1.342 39.801 38.460 -0.000 0.000 1.193 8 Y HN -0.051 nan 8.280 nan 0.000 0.477 9 R N 2.745 123.313 120.500 0.114 0.000 2.371 9 R HA 0.666 5.008 4.340 0.003 0.000 0.312 9 R C -1.018 175.294 176.300 0.020 0.000 0.980 9 R CA -0.455 55.681 56.100 0.060 0.000 0.867 9 R CB 1.528 31.852 30.300 0.040 0.000 1.163 9 R HN 0.706 nan 8.270 nan 0.000 0.492 10 A N 3.020 125.858 122.820 0.031 0.000 2.437 10 A HA 0.913 5.235 4.320 0.003 0.000 0.292 10 A C -1.111 176.482 177.584 0.016 0.000 1.173 10 A CA -0.705 51.337 52.037 0.008 0.000 0.785 10 A CB 1.174 20.180 19.000 0.009 0.000 1.351 10 A HN 0.596 nan 8.150 nan 0.000 0.431 11 I N -2.752 117.822 120.570 0.006 0.000 2.842 11 I HA 0.565 4.737 4.170 0.003 0.000 0.296 11 I C -0.604 175.519 176.117 0.009 0.000 1.538 11 I CA -0.974 60.338 61.300 0.020 0.000 0.994 11 I CB 1.150 39.166 38.000 0.027 0.000 1.372 11 I HN 0.845 nan 8.210 nan 0.000 0.478 12 V N 0.503 120.441 119.914 0.040 0.000 2.439 12 V HA 0.879 5.001 4.120 0.003 0.000 0.282 12 V C 0.595 176.748 176.094 0.099 0.000 1.039 12 V CA 0.217 62.547 62.300 0.050 0.000 0.913 12 V CB 0.704 32.622 31.823 0.158 0.000 0.983 12 V HN 1.137 nan 8.190 nan 0.000 0.460 13 T N 1.620 116.232 114.554 0.098 0.000 2.816 13 T HA 0.273 4.624 4.350 0.003 0.000 0.282 13 T C 1.383 176.187 174.700 0.174 0.000 0.993 13 T CA 0.163 62.332 62.100 0.115 0.000 0.994 13 T CB 1.096 70.015 68.868 0.085 0.000 1.025 13 T HN 1.319 nan 8.240 nan 0.000 0.529 14 S N -0.262 115.524 115.700 0.144 0.000 2.474 14 S HA -0.063 4.409 4.470 0.003 0.000 0.235 14 S C 1.709 176.423 174.600 0.190 0.000 0.997 14 S CA 0.379 58.669 58.200 0.149 0.000 0.949 14 S CB -0.491 62.779 63.200 0.116 0.000 0.766 14 S HN 0.698 nan 8.310 nan 0.000 0.517 15 K N 0.954 121.488 120.400 0.223 0.000 2.283 15 K HA 0.254 4.575 4.320 0.003 0.000 0.202 15 K C 1.399 178.243 176.600 0.407 0.000 1.048 15 K CA 0.759 57.237 56.287 0.319 0.000 0.948 15 K CB -0.503 32.141 32.500 0.240 0.000 0.742 15 K HN 0.576 nan 8.250 nan 0.000 0.458 16 F N 0.849 120.890 119.950 0.151 0.000 2.325 16 F HA -0.151 4.378 4.527 0.002 0.000 0.299 16 F C 1.725 177.604 175.800 0.131 0.000 1.090 16 F CA 0.658 58.741 58.000 0.139 0.000 1.392 16 F CB 0.249 39.311 39.000 0.103 0.000 1.053 16 F HN -0.034 nan 8.300 nan 0.000 0.521 17 R N -0.411 120.168 120.500 0.131 0.000 2.073 17 R HA -0.124 4.217 4.340 0.003 0.000 0.234 17 R C 1.972 178.251 176.300 -0.035 0.000 1.134 17 R CA 1.923 58.036 56.100 0.021 0.000 0.952 17 R CB -1.188 29.161 30.300 0.082 0.000 0.850 17 R HN 0.207 nan 8.270 nan 0.000 0.433 18 T N 1.112 115.648 114.554 -0.029 0.000 2.720 18 T HA -0.193 4.159 4.350 0.003 0.000 0.268 18 T C 1.684 176.249 174.700 -0.225 0.000 1.037 18 T CA 1.758 63.724 62.100 -0.223 0.000 1.144 18 T CB -0.206 68.382 68.868 -0.467 0.000 0.864 18 T HN 0.304 nan 8.240 nan 0.000 0.444 19 E N 1.616 121.830 120.200 0.022 0.000 2.049 19 E HA -0.166 4.185 4.350 0.003 0.000 0.198 19 E C 2.089 178.654 176.600 -0.058 0.000 1.007 19 E CA 1.575 58.058 56.400 0.138 0.000 0.809 19 E CB -0.152 29.774 29.700 0.376 0.000 0.749 19 E HN 0.419 nan 8.360 nan 0.000 0.450 20 K N -0.118 120.149 120.400 -0.221 0.000 2.097 20 K HA -0.150 4.171 4.320 0.003 0.000 0.206 20 K C 2.359 178.712 176.600 -0.413 0.000 1.049 20 K CA 1.542 57.699 56.287 -0.218 0.000 0.933 20 K CB -0.321 32.084 32.500 -0.157 0.000 0.717 20 K HN 0.322 nan 8.250 nan 0.000 0.442 21 M N 0.926 120.084 119.600 -0.736 0.000 2.086 21 M HA -0.171 4.310 4.480 0.003 0.000 0.261 21 M C 2.140 178.214 176.300 -0.377 0.000 1.067 21 M CA 1.434 56.002 55.300 -1.220 0.000 1.116 21 M CB -0.057 32.106 32.600 -0.729 0.000 1.348 21 M HN 0.127 nan 8.290 nan 0.000 0.407 22 L N 1.420 122.554 121.223 -0.148 0.000 2.141 22 L HA -0.185 4.157 4.340 0.003 0.000 0.209 22 L C 1.900 178.775 176.870 0.008 0.000 1.094 22 L CA 1.691 56.542 54.840 0.018 0.000 0.763 22 L CB -0.889 41.201 42.059 0.051 0.000 0.908 22 L HN 0.363 nan 8.230 nan 0.000 0.437 23 N N -0.702 117.997 118.700 -0.002 0.000 2.120 23 N HA -0.256 4.486 4.740 0.003 0.000 0.188 23 N C 1.849 177.385 175.510 0.042 0.000 1.024 23 N CA 1.832 54.901 53.050 0.031 0.000 0.852 23 N CB -0.629 37.894 38.487 0.061 0.000 1.003 23 N HN 0.449 nan 8.380 nan 0.000 0.424 24 F N 0.926 120.836 119.950 -0.065 0.000 2.102 24 F HA -0.238 4.290 4.527 0.003 0.000 0.298 24 F C 2.500 178.283 175.800 -0.029 0.000 1.105 24 F CA 1.184 59.200 58.000 0.027 0.000 1.239 24 F CB -0.548 38.562 39.000 0.183 0.000 0.991 24 F HN 0.002 nan 8.300 nan 0.000 0.474 25 Y N 1.444 121.669 120.300 -0.125 0.000 2.165 25 Y HA -0.246 4.306 4.550 0.002 0.000 0.286 25 Y C 2.152 177.766 175.900 -0.476 0.000 1.155 25 Y CA 2.159 60.001 58.100 -0.431 0.000 1.164 25 Y CB -0.817 37.116 38.460 -0.879 0.000 0.978 25 Y HN 0.070 nan 8.280 nan 0.000 0.513 26 N N -0.326 118.146 118.700 -0.381 0.000 2.457 26 N HA -0.104 4.638 4.740 0.003 0.000 0.180 26 N C 1.923 177.236 175.510 -0.328 0.000 1.050 26 N CA 1.147 53.968 53.050 -0.381 0.000 0.906 26 N CB -0.353 38.035 38.487 -0.166 0.000 0.968 26 N HN 0.534 nan 8.380 nan 0.000 0.445 27 S N -0.023 115.495 115.700 -0.304 0.000 2.481 27 S HA 0.070 4.541 4.470 0.003 0.000 0.231 27 S C 0.920 175.339 174.600 -0.302 0.000 0.996 27 S CA -0.051 58.001 58.200 -0.248 0.000 0.942 27 S CB -0.241 62.841 63.200 -0.197 0.000 0.768 27 S HN 0.130 nan 8.310 nan 0.000 0.520 28 I N 2.512 122.824 120.570 -0.432 0.000 2.496 28 I HA 0.570 4.741 4.170 0.003 0.000 0.285 28 I C 0.956 176.887 176.117 -0.310 0.000 1.080 28 I CA 0.297 61.363 61.300 -0.391 0.000 1.404 28 I CB 0.548 38.258 38.000 -0.483 0.000 1.403 28 I HN 0.475 nan 8.210 nan 0.000 0.539 29 G N 3.596 112.268 108.800 -0.214 0.000 2.336 29 G HA2 0.170 4.132 3.960 0.003 0.000 0.300 29 G HA3 0.170 4.132 3.960 0.003 0.000 0.300 29 G C -1.119 173.723 174.900 -0.096 0.000 1.375 29 G CA -0.724 44.280 45.100 -0.161 0.000 0.885 29 G HN 0.663 nan 8.290 nan 0.000 0.599 30 S N -0.716 114.943 115.700 -0.068 0.000 2.465 30 S HA 0.830 5.302 4.470 0.003 0.000 0.279 30 S C 0.425 175.009 174.600 -0.027 0.000 1.201 30 S CA 0.389 58.572 58.200 -0.029 0.000 1.053 30 S CB 1.181 64.372 63.200 -0.014 0.000 0.953 30 S HN 2.543 nan 8.310 nan 0.000 0.488 31 G N 3.280 112.072 108.800 -0.013 0.000 2.343 31 G HA2 0.335 4.296 3.960 0.003 0.000 0.298 31 G HA3 0.335 4.296 3.960 0.003 0.000 0.298 31 G C -2.787 172.108 174.900 -0.008 0.000 1.644 31 G CA -0.846 44.246 45.100 -0.013 0.000 0.958 31 G HN 0.339 nan 8.290 nan 0.000 0.702 32 P HA -0.140 nan 4.420 nan 0.000 0.218 32 P C 1.384 178.683 177.300 -0.001 0.000 1.154 32 P CA 2.084 65.186 63.100 0.002 0.000 0.872 32 P CB 0.198 31.899 31.700 0.002 0.000 0.790 33 D N -2.849 117.546 120.400 -0.010 0.000 2.354 33 D HA -0.022 4.620 4.640 0.003 0.000 0.209 33 D C 0.315 176.599 176.300 -0.027 0.000 1.015 33 D CA 0.580 54.572 54.000 -0.012 0.000 0.867 33 D CB -0.122 40.671 40.800 -0.013 0.000 0.933 33 D HN 0.069 nan 8.370 nan 0.000 0.520 34 K N 2.060 122.437 120.400 -0.038 0.000 2.234 34 K HA 0.247 4.568 4.320 0.003 0.000 0.277 34 K C 0.187 176.753 176.600 -0.056 0.000 1.038 34 K CA -0.612 55.635 56.287 -0.067 0.000 0.888 34 K CB 1.210 33.659 32.500 -0.085 0.000 1.091 34 K HN 0.049 nan 8.250 nan 0.000 0.467 35 N N 1.429 120.085 118.700 -0.073 0.000 2.371 35 N HA 0.095 4.836 4.740 0.003 0.000 0.243 35 N C 0.315 175.793 175.510 -0.053 0.000 1.287 35 N CA 0.296 53.320 53.050 -0.045 0.000 0.911 35 N CB 0.635 39.087 38.487 -0.059 0.000 1.142 35 N HN 0.542 nan 8.380 nan 0.000 0.451 36 T N -2.423 112.144 114.554 0.022 0.000 2.924 36 T HA 0.734 5.086 4.350 0.003 0.000 0.291 36 T C 0.006 174.753 174.700 0.079 0.000 1.045 36 T CA -0.928 61.192 62.100 0.033 0.000 1.015 36 T CB 1.540 70.520 68.868 0.187 0.000 1.103 36 T HN 0.501 nan 8.240 nan 0.000 0.496 37 I N 0.814 121.369 120.570 -0.025 0.000 2.607 37 I HA 0.696 4.868 4.170 0.003 0.000 0.290 37 I C -2.118 173.945 176.117 -0.090 0.000 1.129 37 I CA -1.292 60.063 61.300 0.093 0.000 1.042 37 I CB 1.435 39.520 38.000 0.142 0.000 1.242 37 I HN 0.658 nan 8.210 nan 0.000 0.421 38 F N 7.428 127.441 119.950 0.104 0.000 2.546 38 F HA 0.560 5.088 4.527 0.002 0.000 0.320 38 F C -0.309 175.528 175.800 0.062 0.000 1.076 38 F CA -0.797 57.244 58.000 0.068 0.000 0.928 38 F CB 2.077 41.081 39.000 0.007 0.000 1.189 38 F HN 0.222 nan 8.300 nan 0.000 0.465 39 I N 2.883 123.579 120.570 0.209 0.000 2.378 39 I HA 0.387 4.558 4.170 0.003 0.000 0.291 39 I C -0.387 175.799 176.117 0.115 0.000 0.992 39 I CA -0.170 61.211 61.300 0.135 0.000 1.154 39 I CB 1.001 39.066 38.000 0.109 0.000 1.315 39 I HN 0.733 nan 8.210 nan 0.000 0.448 40 T N 5.113 119.686 114.554 0.030 0.000 2.940 40 T HA 0.765 5.117 4.350 0.003 0.000 0.288 40 T C -0.578 174.113 174.700 -0.016 0.000 1.033 40 T CA -0.585 61.451 62.100 -0.107 0.000 1.033 40 T CB 1.809 70.499 68.868 -0.297 0.000 1.079 40 T HN 0.405 nan 8.240 nan 0.000 0.496 41 F N -1.230 118.585 119.950 -0.226 0.000 2.588 41 F HA 0.962 5.490 4.527 0.002 0.000 0.314 41 F C -0.044 175.641 175.800 -0.191 0.000 1.069 41 F CA -0.773 57.069 58.000 -0.262 0.000 0.931 41 F CB 1.589 40.207 39.000 -0.635 0.000 1.260 41 F HN 1.075 nan 8.300 nan 0.000 0.465 42 G N 0.917 109.814 108.800 0.162 0.000 2.428 42 G HA2 0.497 4.458 3.960 0.003 0.000 0.304 42 G HA3 0.497 4.458 3.960 0.003 0.000 0.304 42 G C -1.190 173.768 174.900 0.097 0.000 1.303 42 G CA -0.696 44.446 45.100 0.070 0.000 0.825 42 G HN 1.193 nan 8.290 nan 0.000 0.484 43 R N -1.083 119.419 120.500 0.003 0.000 2.022 43 R HA -0.146 4.195 4.340 0.003 0.000 0.372 43 R C 0.537 176.732 176.300 -0.175 0.000 1.161 43 R CA 0.873 56.859 56.100 -0.190 0.000 0.928 43 R CB -1.345 28.676 30.300 -0.465 0.000 2.817 43 R HN 0.625 nan 8.270 nan 0.000 0.489 44 S N 2.493 118.130 115.700 -0.106 0.000 2.421 44 S HA -0.090 4.381 4.470 0.003 0.000 0.224 44 S C 0.164 174.673 174.600 -0.152 0.000 1.035 44 S CA 0.999 59.154 58.200 -0.074 0.000 0.953 44 S CB -0.050 63.147 63.200 -0.004 0.000 0.810 44 S HN 0.739 nan 8.310 nan 0.000 0.497 45 E N 3.563 123.647 120.200 -0.194 0.000 2.366 45 E HA 0.143 4.495 4.350 0.003 0.000 0.266 45 E C -2.665 173.742 176.600 -0.322 0.000 1.015 45 E CA -1.876 54.403 56.400 -0.201 0.000 0.906 45 E CB -0.141 29.470 29.700 -0.147 0.000 0.979 45 E HN 0.111 nan 8.360 nan 0.000 0.443 46 P HA -0.164 nan 4.420 nan 0.000 0.267 46 P C -0.277 176.904 177.300 -0.197 0.000 1.201 46 P CA 0.076 63.033 63.100 -0.238 0.000 0.775 46 P CB 0.531 32.155 31.700 -0.127 0.000 0.854 47 W N 1.736 122.996 121.300 -0.067 0.000 2.379 47 W HA -0.090 4.571 4.660 0.002 0.000 0.307 47 W C 0.934 177.452 176.519 -0.003 0.000 1.200 47 W CA 1.095 58.439 57.345 -0.002 0.000 1.297 47 W CB -0.214 29.317 29.460 0.118 0.000 1.140 47 W HN 0.440 nan 8.180 nan 0.000 0.507 48 S N -2.271 113.534 115.700 0.175 0.000 2.578 48 S HA 0.129 4.600 4.470 0.003 0.000 0.272 48 S C 0.461 175.030 174.600 -0.051 0.000 1.145 48 S CA -0.265 57.979 58.200 0.074 0.000 0.835 48 S CB 1.016 64.300 63.200 0.140 0.000 1.104 48 S HN 0.091 nan 8.310 nan 0.000 0.458 49 S N 0.817 116.494 115.700 -0.037 0.000 2.465 49 S HA -0.230 4.241 4.470 0.003 0.000 0.241 49 S C 0.961 175.492 174.600 -0.114 0.000 1.000 49 S CA 1.484 59.644 58.200 -0.066 0.000 0.964 49 S CB -1.280 61.902 63.200 -0.030 0.000 0.763 49 S HN 0.966 nan 8.310 nan 0.000 0.512 50 N N 1.050 119.662 118.700 -0.146 0.000 2.280 50 N HA 0.048 4.789 4.740 0.003 0.000 0.192 50 N C 1.447 176.647 175.510 -0.516 0.000 1.109 50 N CA 0.255 53.198 53.050 -0.179 0.000 0.855 50 N CB -0.275 38.206 38.487 -0.010 0.000 0.974 50 N HN 0.751 nan 8.380 nan 0.000 0.482 51 E N 1.199 120.878 120.200 -0.868 0.000 2.219 51 E HA -0.266 4.086 4.350 0.003 0.000 0.198 51 E C 0.655 176.871 176.600 -0.640 0.000 0.998 51 E CA 1.326 56.824 56.400 -1.503 0.000 0.818 51 E CB -0.481 28.766 29.700 -0.755 0.000 0.741 51 E HN 0.532 nan 8.360 nan 0.000 0.477 52 N N 0.683 119.197 118.700 -0.310 0.000 2.383 52 N HA 0.039 4.780 4.740 0.003 0.000 0.192 52 N C -0.532 174.944 175.510 -0.056 0.000 1.141 52 N CA -0.019 52.953 53.050 -0.130 0.000 0.851 52 N CB 0.345 38.775 38.487 -0.094 0.000 0.976 52 N HN 0.270 nan 8.380 nan 0.000 0.465 53 E N 0.541 120.715 120.200 -0.044 0.000 2.319 53 E HA 0.141 4.493 4.350 0.003 0.000 0.268 53 E C -0.381 176.268 176.600 0.082 0.000 1.050 53 E CA -0.597 55.818 56.400 0.025 0.000 0.878 53 E CB 1.990 31.713 29.700 0.038 0.000 1.066 53 E HN -0.127 nan 8.360 nan 0.000 0.406 54 V N 2.112 122.062 119.914 0.060 0.000 2.673 54 V HA 0.272 4.393 4.120 0.003 0.000 0.303 54 V C 1.068 177.206 176.094 0.073 0.000 1.046 54 V CA 1.569 63.905 62.300 0.061 0.000 1.126 54 V CB 0.012 31.857 31.823 0.036 0.000 0.934 54 V HN 0.963 nan 8.190 nan 0.000 0.487 55 G N 4.686 113.525 108.800 0.065 0.000 2.176 55 G HA2 -0.295 3.666 3.960 0.003 0.000 0.253 55 G HA3 -0.295 3.666 3.960 0.003 0.000 0.253 55 G C 0.006 174.928 174.900 0.036 0.000 0.979 55 G CA 0.317 45.438 45.100 0.034 0.000 0.641 55 G HN 1.467 nan 8.290 nan 0.000 0.530 56 F N 1.805 121.733 119.950 -0.035 0.000 2.496 56 F HA 0.536 5.064 4.527 0.003 0.000 0.344 56 F C 0.362 176.111 175.800 -0.084 0.000 1.155 56 F CA 0.067 58.038 58.000 -0.049 0.000 1.302 56 F CB 0.920 39.903 39.000 -0.028 0.000 1.159 56 F HN 0.716 nan 8.300 nan 0.000 0.595 57 A N 7.358 129.366 122.820 -1.353 0.000 2.414 57 A HA 0.574 4.896 4.320 0.003 0.000 0.286 57 A C -2.770 173.957 177.584 -1.427 0.000 1.073 57 A CA -1.415 50.007 52.037 -1.026 0.000 0.727 57 A CB 0.692 19.349 19.000 -0.571 0.000 1.215 57 A HN 0.556 nan 8.150 nan 0.000 0.430 58 P HA 0.390 nan 4.420 nan 0.000 0.274 58 P C -2.562 174.250 177.300 -0.814 0.000 1.256 58 P CA -0.949 61.525 63.100 -1.043 0.000 0.795 58 P CB -0.091 30.816 31.700 -1.322 0.000 1.038 59 P HA 0.140 nan 4.420 nan 0.000 0.274 59 P C -0.455 176.605 177.300 -0.399 0.000 1.246 59 P CA -0.097 62.757 63.100 -0.409 0.000 0.795 59 P CB 0.280 31.837 31.700 -0.238 0.000 1.006 60 Y N 1.382 121.544 120.300 -0.230 0.000 2.497 60 Y HA 0.096 4.648 4.550 0.003 0.000 0.334 60 Y C -1.014 174.805 175.900 -0.136 0.000 1.199 60 Y CA -0.823 57.172 58.100 -0.175 0.000 1.425 60 Y CB -0.423 37.960 38.460 -0.128 0.000 1.291 60 Y HN 0.333 nan 8.280 nan 0.000 0.562 61 P HA 0.153 nan 4.420 nan 0.000 0.276 61 P C -1.014 176.321 177.300 0.058 0.000 1.252 61 P CA -0.444 62.680 63.100 0.040 0.000 0.802 61 P CB 1.012 32.718 31.700 0.011 0.000 1.035 62 T N 0.706 115.294 114.554 0.056 0.000 2.823 62 T HA 0.181 4.532 4.350 0.003 0.000 0.279 62 T C -0.412 174.310 174.700 0.036 0.000 0.998 62 T CA -0.216 61.909 62.100 0.042 0.000 0.994 62 T CB 0.735 69.632 68.868 0.049 0.000 0.960 62 T HN 0.304 nan 8.240 nan 0.000 0.448 63 D N 2.973 123.384 120.400 0.018 0.000 2.453 63 D HA 0.390 5.032 4.640 0.003 0.000 0.223 63 D C -0.414 175.903 176.300 0.028 0.000 1.183 63 D CA 0.069 54.080 54.000 0.019 0.000 0.933 63 D CB -0.300 40.499 40.800 -0.002 0.000 1.038 63 D HN 0.650 nan 8.370 nan 0.000 0.513 64 S N 0.372 116.101 115.700 0.048 0.000 2.622 64 S HA 0.099 4.570 4.470 0.003 0.000 0.275 64 S C 0.800 175.447 174.600 0.079 0.000 1.112 64 S CA -0.664 57.566 58.200 0.051 0.000 0.837 64 S CB 0.720 63.945 63.200 0.040 0.000 1.082 64 S HN -0.065 nan 8.310 nan 0.000 0.456 65 V N 1.314 121.274 119.914 0.077 0.000 2.313 65 V HA -0.215 3.907 4.120 0.003 0.000 0.253 65 V C 2.480 178.659 176.094 0.141 0.000 1.070 65 V CA 2.607 64.974 62.300 0.112 0.000 1.057 65 V CB -1.106 30.748 31.823 0.051 0.000 0.653 65 V HN 0.832 nan 8.190 nan 0.000 0.450 66 L N 1.435 122.715 121.223 0.096 0.000 2.012 66 L HA -0.079 4.263 4.340 0.003 0.000 0.210 66 L C 2.341 179.278 176.870 0.111 0.000 1.073 66 L CA 2.680 57.577 54.840 0.095 0.000 0.748 66 L CB -1.535 40.566 42.059 0.070 0.000 0.891 66 L HN 0.255 nan 8.230 nan 0.000 0.431 67 G N -0.996 107.867 108.800 0.104 0.000 2.421 67 G HA2 -0.187 3.775 3.960 0.003 0.000 0.216 67 G HA3 -0.187 3.775 3.960 0.003 0.000 0.216 67 G C 1.539 176.512 174.900 0.122 0.000 1.171 67 G CA 1.137 46.302 45.100 0.108 0.000 0.775 67 G HN 0.361 nan 8.290 nan 0.000 0.543 68 V N 1.175 121.171 119.914 0.136 0.000 2.287 68 V HA -0.214 3.907 4.120 0.003 0.000 0.248 68 V C 3.179 179.370 176.094 0.161 0.000 1.053 68 V CA 2.429 64.828 62.300 0.166 0.000 1.027 68 V CB -1.099 30.846 31.823 0.202 0.000 0.646 68 V HN 0.411 nan 8.190 nan 0.000 0.447 69 T N -0.285 114.344 114.554 0.126 0.000 2.684 69 T HA -0.277 4.074 4.350 0.003 0.000 0.267 69 T C 1.718 176.472 174.700 0.089 0.000 1.036 69 T CA 2.048 64.190 62.100 0.071 0.000 1.148 69 T CB -0.466 68.516 68.868 0.189 0.000 0.863 69 T HN 0.675 nan 8.240 nan 0.000 0.436 70 D N 0.252 120.715 120.400 0.104 0.000 2.149 70 D HA -0.122 4.519 4.640 0.003 0.000 0.198 70 D C 2.084 178.467 176.300 0.138 0.000 0.990 70 D CA 0.920 54.984 54.000 0.107 0.000 0.839 70 D CB -0.210 40.693 40.800 0.171 0.000 0.948 70 D HN 0.167 nan 8.370 nan 0.000 0.460 71 M N -1.042 118.633 119.600 0.125 0.000 2.117 71 M HA -0.019 4.463 4.480 0.003 0.000 0.262 71 M C 1.413 177.692 176.300 -0.036 0.000 1.065 71 M CA 1.474 56.807 55.300 0.055 0.000 1.114 71 M CB -0.537 32.060 32.600 -0.005 0.000 1.361 71 M HN 0.233 nan 8.290 nan 0.000 0.408 72 W N -0.153 121.070 121.300 -0.129 0.000 2.379 72 W HA -0.124 4.537 4.660 0.002 0.000 0.307 72 W C 2.367 178.789 176.519 -0.163 0.000 1.200 72 W CA 2.012 59.250 57.345 -0.178 0.000 1.297 72 W CB -1.050 28.241 29.460 -0.281 0.000 1.140 72 W HN 0.122 nan 8.180 nan 0.000 0.507 73 T N -1.366 113.216 114.554 0.046 0.000 2.759 73 T HA -0.253 4.099 4.350 0.003 0.000 0.269 73 T C 0.897 175.469 174.700 -0.213 0.000 1.042 73 T CA 1.846 63.872 62.100 -0.124 0.000 1.140 73 T CB -0.469 68.248 68.868 -0.251 0.000 0.864 73 T HN 0.309 nan 8.240 nan 0.000 0.455 74 H N -0.865 118.194 119.070 -0.018 0.000 2.575 74 H HA 0.402 4.960 4.556 0.003 0.000 0.267 74 H C 0.738 176.002 175.328 -0.106 0.000 0.966 74 H CA -0.468 55.546 56.048 -0.057 0.000 1.165 74 H CB 0.113 29.838 29.762 -0.062 0.000 1.433 74 H HN 0.262 nan 8.280 nan 0.000 0.544 75 M N 1.072 120.632 119.600 -0.066 0.000 2.251 75 M HA -0.061 4.421 4.480 0.003 0.000 0.343 75 M C 0.348 176.482 176.300 -0.278 0.000 1.245 75 M CA 0.838 55.998 55.300 -0.234 0.000 1.061 75 M CB 0.529 32.906 32.600 -0.372 0.000 1.723 75 M HN 0.335 nan 8.290 nan 0.000 0.449 76 M N 2.782 122.089 119.600 -0.489 0.000 2.338 76 M HA 0.340 4.822 4.480 0.003 0.000 0.276 76 M C 0.487 176.280 176.300 -0.845 0.000 1.057 76 M CA 0.004 54.991 55.300 -0.521 0.000 1.079 76 M CB 1.258 33.654 32.600 -0.341 0.000 1.547 76 M HN 0.808 nan 8.290 nan 0.000 0.549 77 G N 0.143 108.126 108.800 -1.360 0.000 2.523 77 G HA2 0.507 4.469 3.960 0.003 0.000 0.291 77 G HA3 0.507 4.469 3.960 0.003 0.000 0.291 77 G C -1.422 172.965 174.900 -0.854 0.000 1.450 77 G CA -0.481 43.947 45.100 -1.120 0.000 0.790 77 G HN 0.029 nan 8.290 nan 0.000 0.496 78 T N -2.417 111.786 114.554 -0.586 0.000 2.952 78 T HA 0.726 5.078 4.350 0.003 0.000 0.305 78 T C -1.115 173.606 174.700 0.034 0.000 1.064 78 T CA -0.707 61.271 62.100 -0.203 0.000 1.008 78 T CB 1.797 70.541 68.868 -0.207 0.000 1.078 78 T HN 1.031 nan 8.240 nan 0.000 0.459 79 V N 2.498 122.571 119.914 0.264 0.000 2.735 79 V HA 0.566 4.688 4.120 0.003 0.000 0.310 79 V C 0.048 176.173 176.094 0.051 0.000 1.061 79 V CA -1.154 61.288 62.300 0.236 0.000 0.913 79 V CB 2.074 34.044 31.823 0.244 0.000 1.005 79 V HN 1.061 nan 8.190 nan 0.000 0.428 80 K N 2.738 123.030 120.400 -0.181 0.000 2.339 80 K HA 0.481 4.802 4.320 0.003 0.000 0.286 80 K C -0.825 175.593 176.600 -0.304 0.000 1.050 80 K CA -0.276 55.612 56.287 -0.664 0.000 0.956 80 K CB 1.123 33.304 32.500 -0.531 0.000 0.990 80 K HN 0.510 nan 8.250 nan 0.000 0.475 81 V N 6.590 126.328 119.914 -0.293 0.000 2.498 81 V HA 0.239 4.360 4.120 0.003 0.000 0.279 81 V C 0.244 176.254 176.094 -0.140 0.000 1.048 81 V CA -0.557 61.684 62.300 -0.100 0.000 0.967 81 V CB 1.012 32.860 31.823 0.040 0.000 0.988 81 V HN 0.690 nan 8.190 nan 0.000 0.473 82 L N 6.174 127.339 121.223 -0.097 0.000 2.332 82 L HA 0.432 4.774 4.340 0.003 0.000 0.269 82 L C -1.504 175.287 176.870 -0.131 0.000 1.016 82 L CA -1.728 53.042 54.840 -0.117 0.000 0.809 82 L CB 1.488 43.504 42.059 -0.073 0.000 1.280 82 L HN 0.365 nan 8.230 nan 0.000 0.447 83 P HA -0.176 nan 4.420 nan 0.000 0.216 83 P C 1.478 178.772 177.300 -0.010 0.000 1.150 83 P CA 1.367 64.334 63.100 -0.222 0.000 0.837 83 P CB 0.134 31.599 31.700 -0.391 0.000 0.786 84 S N -1.629 114.070 115.700 -0.002 0.000 2.469 84 S HA -0.117 4.355 4.470 0.003 0.000 0.238 84 S C 1.610 176.255 174.600 0.075 0.000 0.998 84 S CA 1.064 59.303 58.200 0.066 0.000 0.957 84 S CB -1.235 61.992 63.200 0.045 0.000 0.764 84 S HN 0.138 nan 8.310 nan 0.000 0.514 85 M N 0.882 120.497 119.600 0.026 0.000 2.495 85 M HA 0.363 4.845 4.480 0.003 0.000 0.237 85 M C -0.457 175.795 176.300 -0.079 0.000 1.131 85 M CA 0.288 55.594 55.300 0.010 0.000 1.032 85 M CB 0.034 32.641 32.600 0.011 0.000 1.513 85 M HN 0.213 nan 8.290 nan 0.000 0.488 86 L N 0.964 122.165 121.223 -0.036 0.000 2.305 86 L HA 0.483 4.824 4.340 0.003 0.000 0.284 86 L C -0.995 176.005 176.870 0.216 0.000 1.013 86 L CA -0.706 54.102 54.840 -0.053 0.000 0.819 86 L CB 1.201 43.252 42.059 -0.013 0.000 1.227 86 L HN -0.036 nan 8.230 nan 0.000 0.417 87 D N 2.232 122.675 120.400 0.072 0.000 2.481 87 D HA 0.553 5.195 4.640 0.003 0.000 0.244 87 D C -0.335 175.784 176.300 -0.302 0.000 1.057 87 D CA -0.291 53.666 54.000 -0.072 0.000 0.848 87 D CB 2.568 43.305 40.800 -0.106 0.000 1.388 87 D HN 0.535 nan 8.370 nan 0.000 0.475 88 A N 1.083 123.362 122.820 -0.902 0.000 2.354 88 A HA 0.642 4.964 4.320 0.003 0.000 0.269 88 A C 0.136 177.409 177.584 -0.517 0.000 1.109 88 A CA -0.345 51.157 52.037 -0.891 0.000 0.800 88 A CB 0.491 18.569 19.000 -1.538 0.000 1.045 88 A HN 0.461 nan 8.150 nan 0.000 0.489 89 V N 0.341 120.070 119.914 -0.309 0.000 3.188 89 V HA 0.884 5.005 4.120 0.003 0.000 0.305 89 V C -0.617 175.465 176.094 -0.021 0.000 1.232 89 V CA -0.751 61.460 62.300 -0.147 0.000 1.043 89 V CB 1.517 33.256 31.823 -0.140 0.000 1.068 89 V HN 1.312 nan 8.190 nan 0.000 0.439 90 I N -2.417 118.236 120.570 0.138 0.000 2.994 90 I HA 0.830 5.001 4.170 0.003 0.000 0.306 90 I C -3.001 173.307 176.117 0.319 0.000 1.195 90 I CA -2.761 58.660 61.300 0.201 0.000 1.001 90 I CB 2.302 40.378 38.000 0.127 0.000 1.244 90 I HN 0.424 nan 8.210 nan 0.000 0.437 91 P HA 0.076 nan 4.420 nan 0.000 0.264 91 P C -1.099 176.258 177.300 0.096 0.000 1.183 91 P CA 0.012 63.172 63.100 0.100 0.000 0.763 91 P CB 0.384 32.130 31.700 0.075 0.000 0.807 92 R N 3.199 123.723 120.500 0.040 0.000 2.265 92 R HA 0.397 4.738 4.340 0.003 0.000 0.314 92 R C -0.247 176.117 176.300 0.106 0.000 1.053 92 R CA -0.559 55.603 56.100 0.105 0.000 0.931 92 R CB 0.376 30.752 30.300 0.127 0.000 1.024 92 R HN 0.238 nan 8.270 nan 0.000 0.457 93 R N 3.056 123.637 120.500 0.135 0.000 2.467 93 R HA 0.240 4.582 4.340 0.003 0.000 0.299 93 R C -1.676 174.723 176.300 0.165 0.000 1.120 93 R CA -0.532 55.664 56.100 0.161 0.000 0.940 93 R CB 0.801 31.211 30.300 0.183 0.000 1.161 93 R HN 0.565 nan 8.270 nan 0.000 0.506 94 D N 2.726 123.224 120.400 0.163 0.000 2.264 94 D HA 0.092 4.734 4.640 0.003 0.000 0.250 94 D C -0.722 175.723 176.300 0.242 0.000 1.113 94 D CA -0.089 54.019 54.000 0.180 0.000 0.871 94 D CB 0.578 41.495 40.800 0.195 0.000 1.167 94 D HN 0.415 nan 8.370 nan 0.000 0.447 95 W N 1.990 123.341 121.300 0.084 0.000 2.210 95 W HA 0.351 5.012 4.660 0.003 0.000 0.330 95 W C 1.446 178.049 176.519 0.141 0.000 1.334 95 W CA 0.781 58.202 57.345 0.127 0.000 1.227 95 W CB 0.617 30.042 29.460 -0.059 0.000 1.178 95 W HN 0.651 nan 8.180 nan 0.000 0.560 96 G N 3.499 112.104 108.800 -0.325 0.000 2.189 96 G HA2 -0.363 3.598 3.960 0.003 0.000 0.267 96 G HA3 -0.363 3.598 3.960 0.003 0.000 0.267 96 G C 0.121 174.596 174.900 -0.709 0.000 0.975 96 G CA 0.257 45.100 45.100 -0.428 0.000 0.644 96 G HN 0.631 nan 8.290 nan 0.000 0.537 97 D N 1.327 121.181 120.400 -0.911 0.000 2.367 97 D HA 0.363 5.004 4.640 0.003 0.000 0.255 97 D C 2.017 177.858 176.300 -0.764 0.000 1.300 97 D CA 0.697 53.915 54.000 -1.302 0.000 0.959 97 D CB 0.323 40.552 40.800 -0.952 0.000 1.064 97 D HN 0.353 nan 8.370 nan 0.000 0.509 98 T N 0.925 115.101 114.554 -0.631 0.000 3.160 98 T HA -0.025 4.326 4.350 0.003 0.000 0.257 98 T C 1.489 176.021 174.700 -0.279 0.000 1.147 98 T CA 0.356 62.224 62.100 -0.387 0.000 1.064 98 T CB -0.027 68.709 68.868 -0.221 0.000 0.949 98 T HN 0.287 nan 8.240 nan 0.000 0.526 99 R N -0.388 119.888 120.500 -0.373 0.000 2.323 99 R HA 0.261 4.603 4.340 0.003 0.000 0.198 99 R C 0.004 176.276 176.300 -0.048 0.000 0.988 99 R CA 0.423 56.366 56.100 -0.263 0.000 1.041 99 R CB -0.031 30.041 30.300 -0.380 0.000 0.926 99 R HN 0.551 nan 8.270 nan 0.000 0.476 100 Y N -0.188 120.000 120.300 -0.187 0.000 2.662 100 Y HA 0.407 4.958 4.550 0.003 0.000 0.335 100 Y C -1.939 173.851 175.900 -0.184 0.000 1.066 100 Y CA -3.297 54.708 58.100 -0.158 0.000 1.116 100 Y CB 1.673 40.043 38.460 -0.151 0.000 1.308 100 Y HN -0.168 nan 8.280 nan 0.000 0.502 101 P HA 0.004 nan 4.420 nan 0.000 0.286 101 P C -0.885 176.323 177.300 -0.153 0.000 1.293 101 P CA -0.064 62.989 63.100 -0.079 0.000 0.770 101 P CB 0.407 32.063 31.700 -0.073 0.000 1.206 102 D N -1.527 118.754 120.400 -0.199 0.000 2.706 102 D HA -0.152 4.489 4.640 0.003 0.000 0.230 102 D C -1.561 174.425 176.300 -0.524 0.000 1.184 102 D CA 0.559 54.367 54.000 -0.320 0.000 0.628 102 D CB -1.751 38.878 40.800 -0.285 0.000 1.019 102 D HN 0.327 nan 8.370 nan 0.000 0.415 103 P HA -0.149 nan 4.420 nan 0.000 0.218 103 P C 0.676 177.136 177.300 -1.400 0.000 1.148 103 P CA 1.290 63.810 63.100 -0.967 0.000 0.822 103 P CB 0.102 31.149 31.700 -1.087 0.000 0.784 104 Y N -2.560 117.361 120.300 -0.632 0.000 2.675 104 Y HA 0.233 4.785 4.550 0.003 0.000 0.248 104 Y C 0.566 176.063 175.900 -0.671 0.000 1.161 104 Y CA -0.496 57.197 58.100 -0.679 0.000 1.203 104 Y CB -0.525 37.705 38.460 -0.383 0.000 1.262 104 Y HN -0.172 nan 8.280 nan 0.000 0.544 105 T N -1.615 112.459 114.554 -0.799 0.000 2.829 105 T HA 0.754 5.106 4.350 0.003 0.000 0.280 105 T C -0.899 173.264 174.700 -0.895 0.000 0.999 105 T CA -0.493 61.308 62.100 -0.498 0.000 0.983 105 T CB 1.533 70.288 68.868 -0.189 0.000 0.968 105 T HN -0.067 nan 8.240 nan 0.000 0.446 106 F N 0.277 120.319 119.950 0.152 0.000 2.601 106 F HA 0.610 5.138 4.527 0.003 0.000 0.309 106 F C 0.478 176.386 175.800 0.180 0.000 1.089 106 F CA -1.242 56.839 58.000 0.136 0.000 0.940 106 F CB 2.203 41.277 39.000 0.122 0.000 1.273 106 F HN 0.470 nan 8.300 nan 0.000 0.450 107 R N 1.222 121.910 120.500 0.314 0.000 2.607 107 R HA 0.698 5.040 4.340 0.003 0.000 0.261 107 R C -0.870 175.539 176.300 0.183 0.000 1.051 107 R CA -1.177 55.066 56.100 0.238 0.000 1.110 107 R CB 1.128 31.540 30.300 0.186 0.000 1.158 107 R HN 0.391 nan 8.270 nan 0.000 0.543 108 I N 1.939 122.588 120.570 0.131 0.000 2.948 108 I HA -0.177 3.995 4.170 0.003 0.000 0.290 108 I C 1.167 177.329 176.117 0.076 0.000 1.226 108 I CA 0.587 61.923 61.300 0.061 0.000 1.413 108 I CB -0.049 37.963 38.000 0.019 0.000 1.352 108 I HN 0.675 nan 8.210 nan 0.000 0.597 109 N N 0.839 119.575 118.700 0.059 0.000 2.955 109 N HA -0.193 4.549 4.740 0.003 0.000 0.230 109 N C -0.403 175.178 175.510 0.118 0.000 0.891 109 N CA 1.049 54.149 53.050 0.084 0.000 1.002 109 N CB -1.126 37.408 38.487 0.079 0.000 1.063 109 N HN 0.734 nan 8.380 nan 0.000 0.601 110 D N 1.147 121.630 120.400 0.139 0.000 2.450 110 D HA 0.244 4.885 4.640 0.003 0.000 0.247 110 D C 0.508 176.930 176.300 0.203 0.000 1.162 110 D CA 0.252 54.362 54.000 0.184 0.000 0.879 110 D CB 0.429 41.381 40.800 0.254 0.000 1.163 110 D HN 0.202 nan 8.370 nan 0.000 0.472 111 I N 2.726 123.411 120.570 0.191 0.000 2.352 111 I HA 0.170 4.341 4.170 0.003 0.000 0.290 111 I C -0.158 176.071 176.117 0.186 0.000 1.036 111 I CA -0.392 61.027 61.300 0.198 0.000 1.336 111 I CB 1.033 39.133 38.000 0.167 0.000 1.407 111 I HN 0.011 nan 8.210 nan 0.000 0.497 112 V N 7.054 127.087 119.914 0.199 0.000 2.628 112 V HA 0.443 4.565 4.120 0.003 0.000 0.306 112 V C -0.152 175.982 176.094 0.067 0.000 1.045 112 V CA -0.835 61.530 62.300 0.108 0.000 0.905 112 V CB 2.213 34.025 31.823 -0.019 0.000 0.997 112 V HN 0.335 nan 8.190 nan 0.000 0.436 113 V N 3.066 123.015 119.914 0.058 0.000 2.394 113 V HA 0.471 4.592 4.120 0.003 0.000 0.282 113 V C -0.097 176.004 176.094 0.012 0.000 1.031 113 V CA -0.153 62.157 62.300 0.017 0.000 0.881 113 V CB 1.371 33.214 31.823 0.034 0.000 0.982 113 V HN 1.050 nan 8.190 nan 0.000 0.451 114 C N 3.337 122.622 119.300 -0.025 0.000 2.913 114 C HA 0.563 5.024 4.460 0.003 0.000 0.322 114 C C 0.968 175.885 174.990 -0.123 0.000 1.292 114 C CA -0.796 58.184 59.018 -0.063 0.000 1.649 114 C CB 1.331 29.042 27.740 -0.047 0.000 2.139 114 C HN 1.011 nan 8.230 nan 0.000 0.475 115 N N 0.314 118.911 118.700 -0.172 0.000 2.754 115 N HA -0.168 4.574 4.740 0.003 0.000 0.248 115 N C 0.660 175.993 175.510 -0.295 0.000 1.093 115 N CA 1.019 53.966 53.050 -0.172 0.000 0.699 115 N CB -0.831 37.621 38.487 -0.058 0.000 1.016 115 N HN 0.889 nan 8.380 nan 0.000 0.552 116 S N -2.583 112.776 115.700 -0.569 0.000 2.603 116 S HA 0.734 5.205 4.470 0.003 0.000 0.232 116 S C 0.418 174.565 174.600 -0.756 0.000 1.016 116 S CA 0.379 57.922 58.200 -1.096 0.000 0.976 116 S CB 1.030 63.214 63.200 -1.693 0.000 0.921 116 S HN 0.854 nan 8.310 nan 0.000 0.516 117 A N 1.202 123.628 122.820 -0.657 0.000 2.566 117 A HA 0.724 5.045 4.320 0.003 0.000 0.290 117 A C -2.733 174.506 177.584 -0.575 0.000 1.071 117 A CA -1.170 50.465 52.037 -0.670 0.000 0.658 117 A CB -0.114 18.225 19.000 -1.101 0.000 1.285 117 A HN -0.031 nan 8.150 nan 0.000 0.427 118 P HA -0.177 nan 4.420 nan 0.000 0.217 118 P C 0.975 178.194 177.300 -0.135 0.000 1.148 118 P CA 2.207 65.193 63.100 -0.190 0.000 0.828 118 P CB -0.256 31.395 31.700 -0.082 0.000 0.783 119 Y N -3.227 117.080 120.300 0.011 0.000 2.561 119 Y HA 0.175 4.727 4.550 0.003 0.000 0.291 119 Y C 1.642 177.631 175.900 0.149 0.000 1.141 119 Y CA 0.378 58.535 58.100 0.096 0.000 1.303 119 Y CB -1.126 37.386 38.460 0.087 0.000 1.015 119 Y HN -0.108 nan 8.280 nan 0.000 0.547 120 N N 0.741 119.333 118.700 -0.179 0.000 2.273 120 N HA 0.231 4.973 4.740 0.003 0.000 0.192 120 N C 0.271 175.667 175.510 -0.190 0.000 1.132 120 N CA 0.564 53.548 53.050 -0.110 0.000 0.887 120 N CB 0.296 38.636 38.487 -0.244 0.000 1.048 120 N HN 0.304 nan 8.380 nan 0.000 0.490 121 A N 1.049 123.753 122.820 -0.193 0.000 2.583 121 A HA 0.067 4.389 4.320 0.003 0.000 0.249 121 A C 1.317 178.820 177.584 -0.136 0.000 1.035 121 A CA 1.250 53.197 52.037 -0.150 0.000 0.777 121 A CB -0.141 18.789 19.000 -0.116 0.000 0.942 121 A HN 0.414 nan 8.150 nan 0.000 0.516 122 T N -1.053 113.428 114.554 -0.122 0.000 3.010 122 T HA 0.311 4.663 4.350 0.003 0.000 0.253 122 T C 0.185 174.836 174.700 -0.082 0.000 0.939 122 T CA 0.554 62.582 62.100 -0.120 0.000 0.910 122 T CB 0.048 68.828 68.868 -0.146 0.000 1.226 122 T HN 0.774 nan 8.240 nan 0.000 0.508 123 E N 2.291 122.455 120.200 -0.060 0.000 2.646 123 E HA 0.354 4.705 4.350 0.003 0.000 0.336 123 E C -0.806 175.777 176.600 -0.028 0.000 1.027 123 E CA -0.387 55.988 56.400 -0.042 0.000 0.765 123 E CB 1.210 30.888 29.700 -0.036 0.000 1.545 123 E HN 0.403 nan 8.360 nan 0.000 0.382 124 S N 2.211 117.893 115.700 -0.029 0.000 2.546 124 S HA 0.428 4.899 4.470 0.003 0.000 0.290 124 S C 1.110 175.702 174.600 -0.015 0.000 1.290 124 S CA 0.836 59.024 58.200 -0.020 0.000 1.069 124 S CB 0.990 64.177 63.200 -0.021 0.000 0.846 124 S HN 1.107 nan 8.310 nan 0.000 0.495 125 G N 1.343 110.138 108.800 -0.008 0.000 2.168 125 G HA2 0.267 4.229 3.960 0.003 0.000 0.197 125 G HA3 0.267 4.229 3.960 0.003 0.000 0.197 125 G C -0.002 174.893 174.900 -0.007 0.000 0.997 125 G CA -0.250 44.844 45.100 -0.010 0.000 0.658 125 G HN 1.765 nan 8.290 nan 0.000 0.513 126 A N -0.510 122.312 122.820 0.003 0.000 2.475 126 A HA 0.953 5.275 4.320 0.003 0.000 0.301 126 A C 0.687 178.296 177.584 0.041 0.000 1.059 126 A CA 0.603 52.647 52.037 0.013 0.000 0.710 126 A CB 1.165 20.173 19.000 0.013 0.000 1.288 126 A HN 1.692 nan 8.150 nan 0.000 0.408 127 G N -0.148 108.673 108.800 0.035 0.000 2.525 127 G HA2 0.410 4.371 3.960 0.003 0.000 0.276 127 G HA3 0.410 4.371 3.960 0.003 0.000 0.276 127 G C -0.353 174.671 174.900 0.207 0.000 1.388 127 G CA -0.536 44.605 45.100 0.068 0.000 1.050 127 G HN 0.613 nan 8.290 nan 0.000 0.520 128 W N -0.755 120.495 121.300 -0.082 0.000 2.170 128 W HA 0.457 5.118 4.660 0.003 0.000 0.342 128 W C 0.157 176.583 176.519 -0.156 0.000 1.294 128 W CA -0.377 56.906 57.345 -0.104 0.000 1.246 128 W CB -0.343 29.062 29.460 -0.093 0.000 1.156 128 W HN 0.060 nan 8.180 nan 0.000 0.572 129 L N 2.645 123.881 121.223 0.023 0.000 2.362 129 L HA 0.540 4.881 4.340 0.003 0.000 0.275 129 L C -0.466 176.158 176.870 -0.409 0.000 0.998 129 L CA -1.111 53.619 54.840 -0.184 0.000 0.820 129 L CB 1.484 43.493 42.059 -0.084 0.000 1.270 129 L HN -0.057 nan 8.230 nan 0.000 0.415 130 V N 2.551 122.054 119.914 -0.684 0.000 2.513 130 V HA 0.540 4.662 4.120 0.003 0.000 0.299 130 V C -0.884 174.793 176.094 -0.695 0.000 1.035 130 V CA -0.676 61.262 62.300 -0.602 0.000 0.889 130 V CB 1.451 32.874 31.823 -0.667 0.000 0.988 130 V HN 0.463 nan 8.190 nan 0.000 0.440 131 Y N 2.081 122.375 120.300 -0.009 0.000 2.634 131 Y HA 0.724 5.276 4.550 0.003 0.000 0.340 131 Y C 0.057 176.092 175.900 0.224 0.000 1.058 131 Y CA -1.085 57.085 58.100 0.117 0.000 1.081 131 Y CB 1.759 40.282 38.460 0.105 0.000 1.295 131 Y HN 0.432 nan 8.280 nan 0.000 0.487 132 R N 0.875 121.660 120.500 0.475 0.000 2.513 132 R HA 0.365 4.707 4.340 0.003 0.000 0.301 132 R C -1.347 175.139 176.300 0.311 0.000 0.968 132 R CA -0.593 55.716 56.100 0.349 0.000 0.872 132 R CB 1.429 31.864 30.300 0.225 0.000 1.177 132 R HN 0.952 nan 8.270 nan 0.000 0.444 133 C N 7.187 126.577 119.300 0.150 0.000 2.738 133 C HA 0.075 4.537 4.460 0.003 0.000 0.390 133 C C 2.042 176.977 174.990 -0.092 0.000 1.311 133 C CA -0.171 58.716 59.018 -0.220 0.000 1.385 133 C CB -1.825 25.767 27.740 -0.246 0.000 2.175 133 C HN 0.870 nan 8.230 nan 0.000 0.607 134 L N 2.515 123.701 121.223 -0.061 0.000 2.056 134 L HA 0.040 4.381 4.340 0.003 0.000 0.207 134 L C 1.564 178.400 176.870 -0.057 0.000 1.078 134 L CA 1.483 56.314 54.840 -0.015 0.000 0.749 134 L CB -0.156 41.921 42.059 0.030 0.000 0.901 134 L HN 0.664 nan 8.230 nan 0.000 0.433 135 D N -2.452 117.885 120.400 -0.104 0.000 2.707 135 D HA 0.607 5.249 4.640 0.003 0.000 0.223 135 D C -0.704 175.530 176.300 -0.111 0.000 1.208 135 D CA 0.213 54.153 54.000 -0.100 0.000 1.081 135 D CB 1.602 42.353 40.800 -0.082 0.000 1.216 135 D HN -0.135 nan 8.370 nan 0.000 0.633 136 V N -3.769 116.087 119.914 -0.098 0.000 3.268 136 V HA 0.399 4.520 4.120 0.003 0.000 0.270 136 V C -2.812 173.214 176.094 -0.114 0.000 1.845 136 V CA -1.533 60.731 62.300 -0.060 0.000 1.004 136 V CB 0.633 32.465 31.823 0.014 0.000 1.290 136 V HN 0.492 nan 8.190 nan 0.000 0.477 137 P HA 0.237 nan 4.420 nan 0.000 0.269 137 P C -0.519 176.822 177.300 0.069 0.000 1.209 137 P CA 0.368 63.408 63.100 -0.100 0.000 0.776 137 P CB 0.604 32.208 31.700 -0.160 0.000 0.876 138 D N 0.071 120.501 120.400 0.050 0.000 2.328 138 D HA 0.022 4.664 4.640 0.003 0.000 0.226 138 D C 0.522 176.986 176.300 0.272 0.000 1.066 138 D CA 0.830 54.883 54.000 0.087 0.000 0.861 138 D CB 0.184 40.994 40.800 0.016 0.000 0.912 138 D HN 0.463 nan 8.370 nan 0.000 0.521 139 T N -2.064 112.657 114.554 0.280 0.000 2.848 139 T HA 0.690 5.042 4.350 0.003 0.000 0.285 139 T C 0.228 174.987 174.700 0.099 0.000 0.995 139 T CA -0.708 61.514 62.100 0.202 0.000 0.970 139 T CB 2.817 71.721 68.868 0.060 0.000 0.976 139 T HN 0.087 nan 8.240 nan 0.000 0.441 140 G N 2.474 111.138 108.800 -0.227 0.000 2.356 140 G HA2 0.407 4.369 3.960 0.003 0.000 0.288 140 G HA3 0.407 4.369 3.960 0.003 0.000 0.288 140 G C -1.195 172.972 174.900 -1.222 0.000 1.302 140 G CA -0.467 44.225 45.100 -0.681 0.000 0.887 140 G HN 1.090 nan 8.290 nan 0.000 0.521 141 M N -0.619 118.310 119.600 -1.119 0.000 2.762 141 M HA 0.800 5.282 4.480 0.003 0.000 0.306 141 M C -0.167 175.697 176.300 -0.727 0.000 1.223 141 M CA -0.904 53.898 55.300 -0.831 0.000 0.896 141 M CB 1.086 33.457 32.600 -0.381 0.000 1.684 141 M HN 0.934 nan 8.290 nan 0.000 0.491 142 c N 1.539 120.006 118.600 -0.222 0.000 2.351 142 c HA 0.494 5.066 4.570 0.003 0.000 0.359 142 c C 2.184 176.304 174.090 0.050 0.000 1.193 142 c CA 0.621 57.026 56.329 0.128 0.000 2.270 142 c CB 1.250 43.904 42.510 0.240 0.000 2.369 142 c HN 1.115 nan 8.230 nan 0.000 0.553 143 S N 3.146 118.906 115.700 0.100 0.000 2.381 143 S HA -0.235 4.236 4.470 0.003 0.000 0.230 143 S C 0.656 175.276 174.600 0.032 0.000 1.052 143 S CA 1.548 59.783 58.200 0.059 0.000 1.068 143 S CB -0.724 62.520 63.200 0.074 0.000 0.918 143 S HN 0.705 nan 8.310 nan 0.000 0.448 144 I N 3.433 124.028 120.570 0.042 0.000 2.553 144 I HA 0.253 4.425 4.170 0.003 0.000 0.295 144 I C 0.954 177.077 176.117 0.010 0.000 1.128 144 I CA -0.354 60.962 61.300 0.027 0.000 2.128 144 I CB -1.359 36.662 38.000 0.035 0.000 1.543 144 I HN 0.359 nan 8.210 nan 0.000 0.970 145 A N 3.341 126.157 122.820 -0.007 0.000 2.513 145 A HA 0.078 4.400 4.320 0.003 0.000 0.293 145 A C 1.245 178.816 177.584 -0.021 0.000 1.260 145 A CA 1.360 53.380 52.037 -0.028 0.000 1.059 145 A CB -0.464 18.517 19.000 -0.031 0.000 0.913 145 A HN 0.706 nan 8.150 nan 0.000 0.542 146 S N 0.354 116.042 115.700 -0.020 0.000 4.626 146 S HA 0.111 4.582 4.470 0.003 0.000 0.046 146 S C -0.280 174.320 174.600 0.000 0.000 0.859 146 S CA -0.157 58.035 58.200 -0.012 0.000 0.923 146 S CB -1.151 62.047 63.200 -0.004 0.000 0.434 146 S HN 0.469 nan 8.310 nan 0.000 0.796 147 L N 1.086 122.312 121.223 0.004 0.000 2.558 147 L HA 0.813 5.155 4.340 0.003 0.000 0.260 147 L C 1.699 178.589 176.870 0.033 0.000 1.130 147 L CA 0.600 55.461 54.840 0.036 0.000 1.049 147 L CB 0.809 42.916 42.059 0.080 0.000 1.758 147 L HN 0.357 nan 8.230 nan 0.000 0.555 148 T N -5.521 109.092 114.554 0.098 0.000 3.525 148 T HA 0.163 4.515 4.350 0.003 0.000 0.286 148 T C -0.054 174.819 174.700 0.288 0.000 0.944 148 T CA -0.084 62.086 62.100 0.117 0.000 1.063 148 T CB -0.295 68.615 68.868 0.071 0.000 1.179 148 T HN 0.285 nan 8.240 nan 0.000 0.493 149 D N 1.632 122.183 120.400 0.252 0.000 2.308 149 D HA 0.361 5.003 4.640 0.003 0.000 0.251 149 D C 1.098 177.501 176.300 0.171 0.000 1.127 149 D CA -0.316 53.811 54.000 0.212 0.000 0.876 149 D CB 1.711 42.559 40.800 0.080 0.000 1.176 149 D HN 0.291 nan 8.370 nan 0.000 0.446 150 K N 2.513 122.764 120.400 -0.248 0.000 1.967 150 K HA -0.149 4.173 4.320 0.003 0.000 0.212 150 K C 0.975 177.288 176.600 -0.479 0.000 1.044 150 K CA 1.192 56.829 56.287 -1.084 0.000 0.942 150 K CB 0.003 31.672 32.500 -1.385 0.000 0.726 150 K HN 0.477 nan 8.250 nan 0.000 0.440 151 D N 0.666 120.879 120.400 -0.312 0.000 2.239 151 D HA -0.222 4.419 4.640 0.003 0.000 0.202 151 D C 1.739 177.973 176.300 -0.109 0.000 0.993 151 D CA 1.175 55.064 54.000 -0.184 0.000 0.874 151 D CB -0.002 40.724 40.800 -0.123 0.000 0.922 151 D HN 0.479 nan 8.370 nan 0.000 0.464 152 E N -0.068 120.090 120.200 -0.070 0.000 2.072 152 E HA -0.134 4.218 4.350 0.003 0.000 0.190 152 E C 2.105 178.707 176.600 0.002 0.000 0.982 152 E CA 0.558 56.950 56.400 -0.014 0.000 0.803 152 E CB -0.125 29.590 29.700 0.024 0.000 0.755 152 E HN 0.183 nan 8.360 nan 0.000 0.453 153 c N 0.583 119.193 118.600 0.017 0.000 2.410 153 c HA -0.088 4.483 4.570 0.003 0.000 0.281 153 c C 2.489 176.588 174.090 0.015 0.000 1.318 153 c CA 0.460 56.832 56.329 0.072 0.000 1.776 153 c CB -1.037 41.601 42.510 0.213 0.000 1.942 153 c HN 0.433 nan 8.230 nan 0.000 0.508 154 L N 0.857 122.046 121.223 -0.056 0.000 2.072 154 L HA -0.016 4.325 4.340 0.003 0.000 0.205 154 L C 2.581 179.438 176.870 -0.023 0.000 1.079 154 L CA 1.800 56.608 54.840 -0.055 0.000 0.752 154 L CB -0.623 41.375 42.059 -0.101 0.000 0.906 154 L HN 0.290 nan 8.230 nan 0.000 0.436 155 K N -0.851 119.536 120.400 -0.021 0.000 2.228 155 K HA 0.011 4.333 4.320 0.003 0.000 0.202 155 K C 1.890 178.493 176.600 0.006 0.000 1.051 155 K CA 0.716 56.997 56.287 -0.009 0.000 0.960 155 K CB -0.016 32.477 32.500 -0.011 0.000 0.743 155 K HN 0.270 nan 8.250 nan 0.000 0.458 156 L N 0.272 121.504 121.223 0.015 0.000 2.418 156 L HA 0.066 4.407 4.340 0.003 0.000 0.218 156 L C 0.523 177.412 176.870 0.032 0.000 1.125 156 L CA 0.089 54.945 54.840 0.027 0.000 0.835 156 L CB -0.359 41.725 42.059 0.041 0.000 0.953 156 L HN 0.285 nan 8.230 nan 0.000 0.454 157 G N 0.270 109.088 108.800 0.030 0.000 3.413 157 G HA2 0.091 4.053 3.960 0.003 0.000 0.556 157 G HA3 0.091 4.053 3.960 0.003 0.000 0.556 157 G C -0.085 174.846 174.900 0.052 0.000 0.870 157 G CA -0.177 44.945 45.100 0.036 0.000 0.729 157 G HN 0.597 nan 8.290 nan 0.000 0.428 158 G N 1.439 110.280 108.800 0.067 0.000 2.430 158 G HA2 0.653 4.614 3.960 0.003 0.000 0.300 158 G HA3 0.653 4.614 3.960 0.003 0.000 0.300 158 G C -1.312 173.657 174.900 0.114 0.000 1.330 158 G CA -0.766 44.387 45.100 0.087 0.000 0.813 158 G HN 0.544 nan 8.290 nan 0.000 0.487 159 K N 1.098 121.571 120.400 0.121 0.000 2.292 159 K HA 0.244 4.565 4.320 0.003 0.000 0.270 159 K C -1.250 175.467 176.600 0.195 0.000 1.062 159 K CA -0.611 55.760 56.287 0.138 0.000 0.916 159 K CB 1.315 33.869 32.500 0.090 0.000 1.166 159 K HN 0.542 nan 8.250 nan 0.000 0.458 160 W N 5.286 126.598 121.300 0.020 0.000 2.329 160 W HA 0.178 4.840 4.660 0.003 0.000 0.312 160 W C -0.411 176.121 176.519 0.022 0.000 1.054 160 W CA -0.503 56.850 57.345 0.014 0.000 1.245 160 W CB 0.923 30.388 29.460 0.008 0.000 1.255 160 W HN 0.514 nan 8.180 nan 0.000 0.436 161 T N 3.775 118.307 114.554 -0.037 0.000 2.918 161 T HA 0.596 4.948 4.350 0.003 0.000 0.283 161 T C -2.585 172.063 174.700 -0.087 0.000 1.001 161 T CA -1.871 60.228 62.100 -0.002 0.000 1.041 161 T CB 1.921 70.756 68.868 -0.056 0.000 1.028 161 T HN 0.207 nan 8.240 nan 0.000 0.511 162 P HA 0.365 nan 4.420 nan 0.000 0.277 162 P C 0.441 177.711 177.300 -0.050 0.000 1.240 162 P CA -0.536 62.587 63.100 0.038 0.000 0.798 162 P CB 0.760 32.539 31.700 0.132 0.000 0.979 163 S N 0.445 116.106 115.700 -0.065 0.000 2.335 163 S HA 0.024 4.496 4.470 0.003 0.000 0.217 163 S C 1.073 175.657 174.600 -0.027 0.000 1.032 163 S CA 1.305 59.462 58.200 -0.071 0.000 0.985 163 S CB -0.463 62.702 63.200 -0.059 0.000 0.896 163 S HN 0.635 nan 8.310 nan 0.000 0.445 164 A N 1.681 124.500 122.820 -0.003 0.000 2.717 164 A HA 0.698 5.019 4.320 0.003 0.000 0.262 164 A C 0.178 177.837 177.584 0.125 0.000 1.483 164 A CA -0.747 51.315 52.037 0.042 0.000 0.889 164 A CB 0.326 19.351 19.000 0.041 0.000 1.604 164 A HN 0.518 nan 8.150 nan 0.000 0.523 165 R N -0.766 119.832 120.500 0.163 0.000 2.720 165 R HA 0.659 5.001 4.340 0.003 0.000 0.272 165 R C -0.315 176.233 176.300 0.412 0.000 0.991 165 R CA -0.216 56.026 56.100 0.236 0.000 1.010 165 R CB 1.160 31.530 30.300 0.117 0.000 1.141 165 R HN 0.433 nan 8.270 nan 0.000 0.494 166 S N 1.074 117.032 115.700 0.430 0.000 2.499 166 S HA 0.125 4.596 4.470 0.003 0.000 0.275 166 S C 0.440 175.278 174.600 0.397 0.000 1.257 166 S CA -0.615 57.873 58.200 0.480 0.000 1.050 166 S CB 0.614 63.968 63.200 0.258 0.000 0.937 166 S HN 0.694 nan 8.310 nan 0.000 0.490 167 M N 4.265 124.102 119.600 0.395 0.000 2.466 167 M HA 0.216 4.697 4.480 0.003 0.000 0.265 167 M C 0.972 177.490 176.300 0.363 0.000 1.122 167 M CA 0.909 56.362 55.300 0.256 0.000 1.157 167 M CB 0.289 32.986 32.600 0.161 0.000 1.352 167 M HN 0.630 nan 8.290 nan 0.000 0.464 168 T N 2.120 116.892 114.554 0.364 0.000 2.848 168 T HA 0.516 4.868 4.350 0.003 0.000 0.285 168 T C -2.818 171.741 174.700 -0.234 0.000 0.995 168 T CA -2.282 59.864 62.100 0.076 0.000 0.970 168 T CB 1.486 70.357 68.868 0.005 0.000 0.976 168 T HN -0.058 nan 8.240 nan 0.000 0.441 169 P HA 0.324 nan 4.420 nan 0.000 0.275 169 P C -2.698 174.025 177.300 -0.962 0.000 1.227 169 P CA -1.518 60.585 63.100 -1.662 0.000 0.781 169 P CB 0.099 30.626 31.700 -1.955 0.000 0.906 170 P HA 0.104 nan 4.420 nan 0.000 0.271 170 P C -0.442 176.371 177.300 -0.812 0.000 1.218 170 P CA 0.366 62.854 63.100 -1.020 0.000 0.780 170 P CB 0.840 31.558 31.700 -1.636 0.000 0.901 171 E N 0.532 120.431 120.200 -0.501 0.000 2.408 171 E HA 0.608 4.960 4.350 0.003 0.000 0.275 171 E C -0.236 176.291 176.600 -0.121 0.000 0.935 171 E CA -1.054 55.207 56.400 -0.232 0.000 0.775 171 E CB 1.364 30.949 29.700 -0.191 0.000 1.277 171 E HN 0.657 nan 8.360 nan 0.000 0.455 172 G N 1.126 109.901 108.800 -0.042 0.000 2.725 172 G HA2 -0.257 3.705 3.960 0.003 0.000 0.220 172 G HA3 -0.257 3.705 3.960 0.003 0.000 0.220 172 G C -0.119 174.670 174.900 -0.185 0.000 1.357 172 G CA -0.111 44.929 45.100 -0.100 0.000 0.866 172 G HN 0.564 nan 8.290 nan 0.000 0.548 173 R N 0.738 121.067 120.500 -0.285 0.000 2.507 173 R HA 0.452 4.793 4.340 0.003 0.000 0.298 173 R C 1.439 177.716 176.300 -0.039 0.000 0.999 173 R CA 0.679 56.493 56.100 -0.476 0.000 1.082 173 R CB 0.250 30.250 30.300 -0.500 0.000 1.246 173 R HN 2.121 nan 8.270 nan 0.000 0.553 174 G N 2.430 111.240 108.800 0.017 0.000 2.740 174 G HA2 -0.361 3.601 3.960 0.003 0.000 0.250 174 G HA3 -0.361 3.601 3.960 0.003 0.000 0.250 174 G C -0.354 174.579 174.900 0.055 0.000 1.358 174 G CA 0.048 45.190 45.100 0.070 0.000 0.897 174 G HN 0.480 nan 8.290 nan 0.000 0.567 175 D N -0.584 119.855 120.400 0.064 0.000 2.356 175 D HA 0.548 5.189 4.640 0.003 0.000 0.258 175 D C 1.856 178.192 176.300 0.060 0.000 1.279 175 D CA 0.759 54.789 54.000 0.050 0.000 1.016 175 D CB -0.205 40.622 40.800 0.045 0.000 1.107 175 D HN 1.273 nan 8.370 nan 0.000 0.544 176 A N -0.504 122.343 122.820 0.046 0.000 2.042 176 A HA -0.254 4.068 4.320 0.003 0.000 0.222 176 A C 1.526 179.143 177.584 0.055 0.000 1.167 176 A CA 1.973 54.037 52.037 0.045 0.000 0.649 176 A CB -1.026 17.991 19.000 0.029 0.000 0.809 176 A HN 0.736 nan 8.150 nan 0.000 0.457 177 E N -1.616 118.621 120.200 0.061 0.000 2.437 177 E HA 0.409 4.760 4.350 0.003 0.000 0.195 177 E C 0.877 177.545 176.600 0.113 0.000 1.029 177 E CA 0.167 56.608 56.400 0.068 0.000 0.948 177 E CB -0.501 29.227 29.700 0.048 0.000 1.082 177 E HN 0.678 nan 8.360 nan 0.000 0.456 178 G N 1.362 110.252 108.800 0.151 0.000 2.186 178 G HA2 -0.333 3.629 3.960 0.003 0.000 0.266 178 G HA3 -0.333 3.629 3.960 0.003 0.000 0.266 178 G C 0.375 175.411 174.900 0.227 0.000 0.982 178 G CA 0.887 46.130 45.100 0.239 0.000 0.670 178 G HN 0.407 nan 8.290 nan 0.000 0.533 179 T N 0.623 115.270 114.554 0.154 0.000 2.907 179 T HA 0.587 4.938 4.350 0.003 0.000 0.298 179 T C 0.418 175.196 174.700 0.130 0.000 1.017 179 T CA 0.286 62.470 62.100 0.141 0.000 1.118 179 T CB 1.674 70.599 68.868 0.094 0.000 0.948 179 T HN 0.363 nan 8.240 nan 0.000 0.531 180 I N 2.293 122.953 120.570 0.150 0.000 2.534 180 I HA 0.271 4.443 4.170 0.003 0.000 0.288 180 I C -0.092 176.116 176.117 0.151 0.000 1.077 180 I CA -0.589 60.780 61.300 0.115 0.000 1.051 180 I CB 2.292 40.328 38.000 0.060 0.000 1.234 180 I HN 0.633 nan 8.210 nan 0.000 0.425 181 E N 6.639 126.904 120.200 0.108 0.000 2.884 181 E HA 0.231 4.583 4.350 0.003 0.000 0.221 181 E C -1.882 174.786 176.600 0.114 0.000 1.137 181 E CA -1.402 55.068 56.400 0.116 0.000 1.160 181 E CB 0.567 30.312 29.700 0.075 0.000 1.385 181 E HN 0.411 nan 8.360 nan 0.000 0.442 182 P HA -0.159 nan 4.420 nan 0.000 0.223 182 P C 0.781 178.156 177.300 0.125 0.000 1.140 182 P CA 1.085 64.260 63.100 0.124 0.000 0.783 182 P CB 0.059 31.865 31.700 0.177 0.000 0.759 183 G N 0.900 109.779 108.800 0.133 0.000 2.295 183 G HA2 -0.225 3.736 3.960 0.003 0.000 0.287 183 G HA3 -0.225 3.736 3.960 0.003 0.000 0.287 183 G C 0.240 175.213 174.900 0.123 0.000 1.055 183 G CA 0.454 45.617 45.100 0.104 0.000 0.922 183 G HN 0.511 nan 8.290 nan 0.000 0.503 184 D N -1.378 119.136 120.400 0.189 0.000 2.571 184 D HA 0.391 5.033 4.640 0.003 0.000 0.239 184 D C 1.457 177.866 176.300 0.182 0.000 1.267 184 D CA 0.159 54.287 54.000 0.214 0.000 0.823 184 D CB -0.148 40.841 40.800 0.314 0.000 1.056 184 D HN 1.446 nan 8.370 nan 0.000 0.494 185 G N -0.162 108.687 108.800 0.080 0.000 2.176 185 G HA2 -0.246 3.716 3.960 0.003 0.000 0.232 185 G HA3 -0.246 3.716 3.960 0.003 0.000 0.232 185 G C -0.346 174.408 174.900 -0.242 0.000 0.986 185 G CA 0.018 45.057 45.100 -0.102 0.000 0.643 185 G HN 0.389 nan 8.290 nan 0.000 0.522 186 Y N -1.227 119.127 120.300 0.090 0.000 2.633 186 Y HA 0.743 5.294 4.550 0.002 0.000 0.339 186 Y C 0.344 176.196 175.900 -0.080 0.000 1.045 186 Y CA -1.185 56.907 58.100 -0.012 0.000 1.098 186 Y CB 2.384 40.888 38.460 0.074 0.000 1.296 186 Y HN 0.168 nan 8.280 nan 0.000 0.494 187 V N -0.255 119.575 119.914 -0.140 0.000 3.049 187 V HA 0.486 4.607 4.120 0.003 0.000 0.309 187 V C -1.559 174.281 176.094 -0.424 0.000 1.148 187 V CA -1.308 60.921 62.300 -0.119 0.000 0.990 187 V CB 2.139 33.932 31.823 -0.049 0.000 1.039 187 V HN 0.784 nan 8.190 nan 0.000 0.430 188 W N 0.220 121.558 121.300 0.064 0.000 3.062 188 W HA 0.709 5.371 4.660 0.002 0.000 0.336 188 W C -0.522 176.057 176.519 0.100 0.000 1.224 188 W CA -0.463 56.915 57.345 0.055 0.000 1.159 188 W CB 1.502 30.920 29.460 -0.070 0.000 1.454 188 W HN 0.563 nan 8.180 nan 0.000 0.569 189 E N 1.511 121.983 120.200 0.453 0.000 2.218 189 E HA 0.198 4.550 4.350 0.003 0.000 0.263 189 E C -1.581 175.334 176.600 0.526 0.000 0.879 189 E CA -0.955 55.673 56.400 0.380 0.000 0.762 189 E CB 1.375 31.227 29.700 0.253 0.000 1.166 189 E HN 0.462 nan 8.360 nan 0.000 0.415 190 Y N 5.119 125.678 120.300 0.432 0.000 2.511 190 Y HA 0.073 4.624 4.550 0.002 0.000 0.332 190 Y C -0.135 175.906 175.900 0.234 0.000 1.177 190 Y CA 0.597 58.952 58.100 0.425 0.000 1.422 190 Y CB 0.521 39.176 38.460 0.325 0.000 1.271 190 Y HN 0.658 nan 8.280 nan 0.000 0.550 191 L N 5.470 126.314 121.223 -0.632 0.000 2.777 191 L HA 0.331 4.672 4.340 0.003 0.000 0.172 191 L C -0.413 176.176 176.870 -0.468 0.000 1.179 191 L CA 0.067 54.708 54.840 -0.331 0.000 0.859 191 L CB 0.103 42.191 42.059 0.048 0.000 1.269 191 L HN 0.689 nan 8.230 nan 0.000 0.511 192 F N -1.870 117.646 119.950 -0.722 0.000 3.169 192 F HA 0.581 5.110 4.527 0.003 0.000 0.325 192 F C -1.196 174.598 175.800 -0.010 0.000 1.175 192 F CA -1.071 56.769 58.000 -0.266 0.000 0.887 192 F CB 1.525 40.541 39.000 0.027 0.000 1.457 192 F HN -0.163 nan 8.300 nan 0.000 0.496 193 E N 1.028 121.365 120.200 0.227 0.000 2.272 193 E HA 0.576 4.928 4.350 0.003 0.000 0.269 193 E C -1.876 174.855 176.600 0.220 0.000 0.877 193 E CA -0.855 55.603 56.400 0.096 0.000 0.755 193 E CB 2.373 32.186 29.700 0.188 0.000 1.192 193 E HN 0.687 nan 8.360 nan 0.000 0.422 194 I N 5.858 126.452 120.570 0.040 0.000 2.321 194 I HA 0.323 4.494 4.170 0.003 0.000 0.291 194 I C -1.967 173.990 176.117 -0.266 0.000 0.998 194 I CA -2.239 59.049 61.300 -0.020 0.000 1.227 194 I CB 1.279 39.234 38.000 -0.074 0.000 1.368 194 I HN 0.375 nan 8.210 nan 0.000 0.466 195 P HA 0.147 nan 4.420 nan 0.000 0.272 195 P C -2.365 174.719 177.300 -0.359 0.000 1.230 195 P CA -1.281 61.580 63.100 -0.398 0.000 0.788 195 P CB 0.398 31.778 31.700 -0.534 0.000 0.949 196 P HA -0.225 nan 4.420 nan 0.000 0.214 196 P C 1.379 178.549 177.300 -0.217 0.000 1.163 196 P CA 1.879 64.844 63.100 -0.225 0.000 0.889 196 P CB -0.336 31.286 31.700 -0.131 0.000 0.790 197 D N -0.780 119.511 120.400 -0.182 0.000 2.182 197 D HA -0.120 4.521 4.640 0.003 0.000 0.201 197 D C 1.679 177.891 176.300 -0.146 0.000 0.986 197 D CA 1.280 55.198 54.000 -0.136 0.000 0.847 197 D CB -0.804 39.928 40.800 -0.112 0.000 0.942 197 D HN 0.085 nan 8.370 nan 0.000 0.467 198 V N 1.469 121.256 119.914 -0.213 0.000 2.379 198 V HA -0.190 3.931 4.120 0.003 0.000 0.243 198 V C 3.038 178.971 176.094 -0.267 0.000 1.035 198 V CA 1.708 63.902 62.300 -0.176 0.000 1.035 198 V CB -0.279 31.448 31.823 -0.159 0.000 0.673 198 V HN 0.388 nan 8.190 nan 0.000 0.457 199 S N 0.466 115.871 115.700 -0.492 0.000 2.368 199 S HA -0.165 4.306 4.470 0.003 0.000 0.225 199 S C 1.971 176.249 174.600 -0.537 0.000 1.030 199 S CA 1.726 59.378 58.200 -0.913 0.000 0.999 199 S CB -0.649 61.450 63.200 -1.836 0.000 0.844 199 S HN 0.518 nan 8.310 nan 0.000 0.459 200 I N 2.367 122.763 120.570 -0.291 0.000 2.202 200 I HA -0.123 4.048 4.170 0.003 0.000 0.242 200 I C 2.272 178.368 176.117 -0.036 0.000 1.091 200 I CA 1.246 62.490 61.300 -0.093 0.000 1.368 200 I CB -0.394 37.574 38.000 -0.055 0.000 1.058 200 I HN 0.380 nan 8.210 nan 0.000 0.410 201 N N 0.259 118.932 118.700 -0.045 0.000 2.432 201 N HA 0.039 4.780 4.740 0.003 0.000 0.174 201 N C 1.661 177.189 175.510 0.029 0.000 1.037 201 N CA 0.496 53.553 53.050 0.012 0.000 0.892 201 N CB 0.202 38.704 38.487 0.025 0.000 1.049 201 N HN 0.331 nan 8.380 nan 0.000 0.442 202 R N 0.038 120.538 120.500 0.000 0.000 2.282 202 R HA 0.270 4.611 4.340 0.003 0.000 0.195 202 R C 0.488 176.810 176.300 0.037 0.000 0.909 202 R CA -0.011 56.104 56.100 0.025 0.000 1.039 202 R CB -0.303 30.014 30.300 0.028 0.000 1.015 202 R HN 0.054 nan 8.270 nan 0.000 0.513 203 C N 2.180 121.483 119.300 0.005 0.000 2.365 203 C HA 0.566 5.028 4.460 0.003 0.000 0.351 203 C C 1.222 176.309 174.990 0.161 0.000 1.240 203 C CA -0.433 58.630 59.018 0.075 0.000 2.062 203 C CB 1.455 29.172 27.740 -0.039 0.000 2.387 203 C HN 0.511 nan 8.230 nan 0.000 0.537 204 T N -0.993 113.700 114.554 0.232 0.000 2.762 204 T HA 0.317 4.669 4.350 0.003 0.000 0.272 204 T C 0.859 175.696 174.700 0.229 0.000 0.982 204 T CA -0.575 61.658 62.100 0.221 0.000 1.013 204 T CB 0.657 69.650 68.868 0.209 0.000 1.309 204 T HN 0.775 nan 8.240 nan 0.000 0.572 205 N N -0.279 118.526 118.700 0.174 0.000 2.453 205 N HA -0.093 4.648 4.740 0.003 0.000 0.183 205 N C 1.152 176.713 175.510 0.085 0.000 1.041 205 N CA 0.601 53.744 53.050 0.156 0.000 0.900 205 N CB -0.065 38.513 38.487 0.151 0.000 0.961 205 N HN 0.729 nan 8.380 nan 0.000 0.443 206 E N -0.853 119.335 120.200 -0.020 0.000 2.413 206 E HA 0.106 4.457 4.350 0.003 0.000 0.203 206 E C -0.569 175.737 176.600 -0.490 0.000 0.957 206 E CA 0.127 56.345 56.400 -0.305 0.000 0.950 206 E CB 0.386 29.777 29.700 -0.515 0.000 0.957 206 E HN 0.365 nan 8.360 nan 0.000 0.497 207 Y N 0.800 121.177 120.300 0.128 0.000 2.492 207 Y HA 0.436 4.988 4.550 0.003 0.000 0.346 207 Y C -0.163 175.824 175.900 0.146 0.000 0.997 207 Y CA -1.387 56.783 58.100 0.117 0.000 1.025 207 Y CB 1.715 40.223 38.460 0.079 0.000 1.263 207 Y HN -0.110 nan 8.280 nan 0.000 0.454 208 I N -0.361 120.399 120.570 0.317 0.000 2.603 208 I HA 0.757 4.929 4.170 0.003 0.000 0.300 208 I C -0.965 175.262 176.117 0.183 0.000 1.017 208 I CA -1.283 60.172 61.300 0.259 0.000 1.098 208 I CB 1.637 39.809 38.000 0.287 0.000 1.279 208 I HN 0.237 nan 8.210 nan 0.000 0.437 209 V N 5.251 125.248 119.914 0.138 0.000 2.686 209 V HA 0.235 4.356 4.120 0.003 0.000 0.295 209 V C 0.235 176.333 176.094 0.008 0.000 1.055 209 V CA -0.352 61.963 62.300 0.025 0.000 1.050 209 V CB 1.504 33.355 31.823 0.046 0.000 0.984 209 V HN 0.546 nan 8.190 nan 0.000 0.482 210 V N 6.809 126.532 119.914 -0.319 0.000 2.378 210 V HA 0.354 4.476 4.120 0.003 0.000 0.288 210 V C -2.114 173.407 176.094 -0.954 0.000 1.016 210 V CA -1.805 60.133 62.300 -0.603 0.000 0.840 210 V CB 1.708 33.206 31.823 -0.541 0.000 0.994 210 V HN 0.783 nan 8.190 nan 0.000 0.431 211 P HA -0.023 nan 4.420 nan 0.000 0.266 211 P C -0.500 176.216 177.300 -0.973 0.000 1.195 211 P CA -0.122 62.120 63.100 -1.430 0.000 0.768 211 P CB 0.643 30.906 31.700 -2.396 0.000 0.838 212 W N 3.421 124.341 121.300 -0.633 0.000 2.126 212 W HA 0.156 4.818 4.660 0.003 0.000 0.346 212 W C -1.178 175.109 176.519 -0.387 0.000 1.279 212 W CA -1.612 55.442 57.345 -0.485 0.000 1.259 212 W CB -0.913 28.271 29.460 -0.460 0.000 1.133 212 W HN 0.434 nan 8.180 nan 0.000 0.592 213 P HA -0.244 nan 4.420 nan 0.000 0.215 213 P C 1.303 178.594 177.300 -0.016 0.000 1.153 213 P CA 1.728 64.838 63.100 0.017 0.000 0.853 213 P CB 0.315 32.092 31.700 0.129 0.000 0.788 214 E N -0.044 120.169 120.200 0.022 0.000 2.051 214 E HA -0.209 4.143 4.350 0.003 0.000 0.192 214 E C 1.983 178.539 176.600 -0.073 0.000 0.991 214 E CA 1.430 57.817 56.400 -0.022 0.000 0.799 214 E CB -0.677 29.030 29.700 0.011 0.000 0.748 214 E HN 0.438 nan 8.360 nan 0.000 0.449 215 E N -0.130 120.048 120.200 -0.038 0.000 2.268 215 E HA -0.173 4.178 4.350 0.003 0.000 0.195 215 E C 1.964 178.497 176.600 -0.111 0.000 0.995 215 E CA 0.741 57.123 56.400 -0.030 0.000 0.836 215 E CB -0.202 29.528 29.700 0.051 0.000 0.763 215 E HN 0.226 nan 8.360 nan 0.000 0.491 216 L N 1.516 122.586 121.223 -0.255 0.000 2.131 216 L HA -0.008 4.334 4.340 0.003 0.000 0.206 216 L C 2.353 178.995 176.870 -0.381 0.000 1.087 216 L CA 1.682 56.317 54.840 -0.341 0.000 0.767 216 L CB -0.318 41.470 42.059 -0.452 0.000 0.917 216 L HN 0.011 nan 8.230 nan 0.000 0.441 217 K N -0.709 119.350 120.400 -0.568 0.000 2.148 217 K HA -0.211 4.111 4.320 0.003 0.000 0.204 217 K C 1.895 178.184 176.600 -0.518 0.000 1.050 217 K CA 1.418 57.098 56.287 -1.012 0.000 0.942 217 K CB 0.149 32.169 32.500 -0.799 0.000 0.724 217 K HN 0.284 nan 8.250 nan 0.000 0.446 218 E N 0.411 120.448 120.200 -0.271 0.000 2.299 218 E HA -0.067 4.284 4.350 0.003 0.000 0.193 218 E C -0.319 176.235 176.600 -0.076 0.000 0.998 218 E CA 0.694 57.007 56.400 -0.145 0.000 0.851 218 E CB 0.456 30.109 29.700 -0.079 0.000 0.795 218 E HN 0.119 nan 8.360 nan 0.000 0.492 219 D N -1.397 118.987 120.400 -0.026 0.000 2.846 219 D HA 0.139 4.781 4.640 0.003 0.000 0.279 219 D C -2.260 174.129 176.300 0.149 0.000 1.222 219 D CA -1.611 52.423 54.000 0.058 0.000 0.769 219 D CB 0.861 41.721 40.800 0.100 0.000 1.299 219 D HN -0.100 nan 8.370 nan 0.000 0.537 220 P HA -0.146 nan 4.420 nan 0.000 0.215 220 P C 1.586 179.051 177.300 0.276 0.000 1.157 220 P CA 1.825 65.061 63.100 0.228 0.000 0.868 220 P CB 0.138 31.946 31.700 0.179 0.000 0.788 221 T N -1.923 112.729 114.554 0.162 0.000 2.803 221 T HA -0.218 4.133 4.350 0.003 0.000 0.269 221 T C 1.897 176.648 174.700 0.086 0.000 1.052 221 T CA 1.282 63.456 62.100 0.125 0.000 1.136 221 T CB -0.845 68.061 68.868 0.063 0.000 0.864 221 T HN 0.073 nan 8.240 nan 0.000 0.467 222 R N 0.073 120.596 120.500 0.039 0.000 2.105 222 R HA -0.076 4.266 4.340 0.003 0.000 0.239 222 R C 0.848 176.957 176.300 -0.318 0.000 1.135 222 R CA 1.437 57.435 56.100 -0.170 0.000 0.967 222 R CB -0.261 29.901 30.300 -0.230 0.000 0.861 222 R HN 0.591 nan 8.270 nan 0.000 0.442 223 W N 0.236 121.588 121.300 0.087 0.000 3.015 223 W HA 0.423 5.085 4.660 0.003 0.000 0.429 223 W C 0.557 177.239 176.519 0.272 0.000 0.976 223 W CA -0.044 57.389 57.345 0.148 0.000 2.086 223 W CB 0.312 29.801 29.460 0.048 0.000 1.125 223 W HN 0.236 nan 8.180 nan 0.000 0.721 224 G N 1.109 110.117 108.800 0.346 0.000 2.412 224 G HA2 -0.393 3.569 3.960 0.003 0.000 0.297 224 G HA3 -0.393 3.569 3.960 0.003 0.000 0.297 224 G C -0.102 175.111 174.900 0.523 0.000 0.965 224 G CA 0.509 45.824 45.100 0.358 0.000 1.134 224 G HN 0.580 nan 8.290 nan 0.000 0.511 225 Y N -0.610 119.872 120.300 0.302 0.000 2.682 225 Y HA 0.188 4.739 4.550 0.002 0.000 0.251 225 Y C 2.142 178.188 175.900 0.244 0.000 1.172 225 Y CA 0.251 58.530 58.100 0.297 0.000 1.186 225 Y CB 0.492 39.121 38.460 0.282 0.000 1.216 225 Y HN 0.499 nan 8.280 nan 0.000 0.540 226 E N -1.189 119.158 120.200 0.245 0.000 2.208 226 E HA -0.157 4.194 4.350 0.003 0.000 0.193 226 E C 0.199 176.870 176.600 0.117 0.000 0.988 226 E CA 1.209 57.702 56.400 0.156 0.000 0.828 226 E CB -0.019 29.752 29.700 0.118 0.000 0.763 226 E HN 0.431 nan 8.360 nan 0.000 0.478 227 D N 1.316 121.781 120.400 0.107 0.000 2.328 227 D HA -0.003 4.638 4.640 0.003 0.000 0.226 227 D C 0.366 176.708 176.300 0.070 0.000 1.066 227 D CA -0.005 54.051 54.000 0.093 0.000 0.861 227 D CB -0.334 40.518 40.800 0.087 0.000 0.912 227 D HN 0.190 nan 8.370 nan 0.000 0.521 228 N N 1.193 119.882 118.700 -0.019 0.000 2.508 228 N HA 0.041 4.782 4.740 0.003 0.000 0.264 228 N C 0.422 176.064 175.510 0.221 0.000 1.216 228 N CA 0.114 53.106 53.050 -0.097 0.000 0.943 228 N CB 1.089 39.165 38.487 -0.686 0.000 1.113 228 N HN 0.037 nan 8.380 nan 0.000 0.447 229 L N 1.652 122.930 121.223 0.092 0.000 3.128 229 L HA 0.011 4.352 4.340 0.003 0.000 0.277 229 L C 2.103 178.753 176.870 -0.366 0.000 1.171 229 L CA 0.186 54.978 54.840 -0.079 0.000 1.008 229 L CB -0.013 42.003 42.059 -0.071 0.000 1.442 229 L HN 0.674 nan 8.230 nan 0.000 0.584 230 T N -2.093 112.361 114.554 -0.166 0.000 2.929 230 T HA -0.197 4.154 4.350 0.003 0.000 0.271 230 T C 1.757 176.316 174.700 -0.236 0.000 1.085 230 T CA 0.810 62.811 62.100 -0.165 0.000 1.125 230 T CB -0.445 68.404 68.868 -0.032 0.000 0.874 230 T HN 0.594 nan 8.240 nan 0.000 0.494 231 W N 1.876 123.005 121.300 -0.285 0.000 2.350 231 W HA -0.135 4.526 4.660 0.001 0.000 0.289 231 W C 1.443 177.766 176.519 -0.327 0.000 1.215 231 W CA 0.745 57.778 57.345 -0.520 0.000 1.236 231 W CB -1.034 27.678 29.460 -1.246 0.000 1.130 231 W HN 0.343 nan 8.180 nan 0.000 0.541 232 Q N 1.190 120.224 119.800 -1.277 0.000 2.389 232 Q HA -0.259 4.083 4.340 0.003 0.000 0.213 232 Q C 2.189 177.921 176.000 -0.447 0.000 0.989 232 Q CA 2.515 57.656 55.803 -1.105 0.000 0.891 232 Q CB -0.195 27.934 28.738 -1.014 0.000 0.923 232 Q HN 0.764 nan 8.270 nan 0.000 0.455 233 Q N -1.020 118.599 119.800 -0.302 0.000 2.279 233 Q HA -0.024 4.317 4.340 0.003 0.000 0.261 233 Q C 0.345 176.290 176.000 -0.093 0.000 0.796 233 Q CA 0.573 56.280 55.803 -0.161 0.000 0.971 233 Q CB 0.311 28.961 28.738 -0.147 0.000 1.179 233 Q HN 0.204 nan 8.270 nan 0.000 0.505 234 D N 0.565 120.916 120.400 -0.081 0.000 2.358 234 D HA 0.045 4.686 4.640 0.003 0.000 0.224 234 D C -0.282 176.039 176.300 0.034 0.000 1.123 234 D CA 0.130 54.114 54.000 -0.027 0.000 0.833 234 D CB 0.070 40.871 40.800 0.001 0.000 0.946 234 D HN 0.241 nan 8.370 nan 0.000 0.505 235 D N -0.162 120.264 120.400 0.044 0.000 2.730 235 D HA -0.309 4.333 4.640 0.003 0.000 0.227 235 D C -0.574 175.900 176.300 0.291 0.000 1.196 235 D CA 0.542 54.641 54.000 0.165 0.000 0.620 235 D CB -1.383 39.534 40.800 0.194 0.000 1.012 235 D HN 0.312 nan 8.370 nan 0.000 0.411 236 F N -3.884 116.226 119.950 0.265 0.000 2.884 236 F HA -0.181 4.347 4.527 0.002 0.000 0.294 236 F C 1.622 177.477 175.800 0.092 0.000 0.723 236 F CA 0.697 58.815 58.000 0.196 0.000 1.294 236 F CB -1.694 37.371 39.000 0.108 0.000 1.551 236 F HN 0.298 nan 8.300 nan 0.000 0.363 237 G N 0.777 109.720 108.800 0.240 0.000 3.197 237 G HA2 0.270 4.232 3.960 0.003 0.000 0.257 237 G HA3 0.270 4.232 3.960 0.003 0.000 0.257 237 G C 1.054 176.052 174.900 0.164 0.000 0.835 237 G CA 0.088 45.348 45.100 0.267 0.000 2.001 237 G HN 0.352 nan 8.290 nan 0.000 0.625 238 L N 2.498 123.712 121.223 -0.014 0.000 2.079 238 L HA -0.108 4.233 4.340 0.003 0.000 0.210 238 L C 2.766 179.538 176.870 -0.163 0.000 1.081 238 L CA 1.784 56.543 54.840 -0.134 0.000 0.752 238 L CB -0.243 41.546 42.059 -0.451 0.000 0.896 238 L HN 0.623 nan 8.230 nan 0.000 0.433 239 I N -3.876 116.549 120.570 -0.241 0.000 2.335 239 I HA -0.315 3.856 4.170 0.003 0.000 0.251 239 I C 2.082 178.057 176.117 -0.237 0.000 1.129 239 I CA 1.656 62.763 61.300 -0.321 0.000 1.402 239 I CB -0.987 36.742 38.000 -0.452 0.000 1.069 239 I HN 0.180 nan 8.210 nan 0.000 0.424 240 Y N 1.485 121.757 120.300 -0.045 0.000 2.286 240 Y HA 0.026 4.578 4.550 0.003 0.000 0.293 240 Y C 2.886 178.791 175.900 0.008 0.000 1.124 240 Y CA 1.037 59.136 58.100 -0.002 0.000 1.178 240 Y CB -0.327 38.145 38.460 0.020 0.000 1.010 240 Y HN -0.029 nan 8.280 nan 0.000 0.536 241 R N -0.130 120.466 120.500 0.160 0.000 2.105 241 R HA -0.124 4.218 4.340 0.003 0.000 0.239 241 R C 1.737 178.090 176.300 0.089 0.000 1.135 241 R CA 1.870 58.038 56.100 0.113 0.000 0.967 241 R CB -0.598 29.765 30.300 0.104 0.000 0.861 241 R HN 0.353 nan 8.270 nan 0.000 0.442 242 V N -1.750 118.195 119.914 0.052 0.000 3.514 242 V HA 0.213 4.334 4.120 0.003 0.000 0.301 242 V C 0.005 176.125 176.094 0.044 0.000 1.346 242 V CA -0.312 62.025 62.300 0.061 0.000 1.156 242 V CB -0.486 31.375 31.823 0.064 0.000 1.029 242 V HN 0.218 nan 8.190 nan 0.000 0.428 243 K N 0.299 120.723 120.400 0.039 0.000 3.077 243 K HA -0.181 4.140 4.320 0.003 0.000 0.264 243 K C 0.535 177.132 176.600 -0.005 0.000 1.008 243 K CA 0.611 56.920 56.287 0.036 0.000 0.740 243 K CB -1.835 30.707 32.500 0.070 0.000 1.273 243 K HN 0.981 nan 8.250 nan 0.000 0.477 244 A N 1.766 124.538 122.820 -0.080 0.000 2.440 244 A HA 0.339 4.660 4.320 0.003 0.000 0.251 244 A C 0.811 178.326 177.584 -0.114 0.000 1.089 244 A CA 0.383 52.351 52.037 -0.115 0.000 0.779 244 A CB 0.014 18.873 19.000 -0.236 0.000 1.022 244 A HN 0.626 nan 8.150 nan 0.000 0.492 245 N N -0.667 118.008 118.700 -0.041 0.000 2.162 245 N HA 0.132 4.874 4.740 0.003 0.000 0.232 245 N C -0.784 174.818 175.510 0.153 0.000 1.361 245 N CA -0.050 53.017 53.050 0.028 0.000 0.786 245 N CB 0.653 39.186 38.487 0.077 0.000 1.290 245 N HN 0.292 nan 8.380 nan 0.000 0.505 246 T N 0.916 115.515 114.554 0.074 0.000 2.861 246 T HA 0.499 4.850 4.350 0.003 0.000 0.287 246 T C -0.580 174.153 174.700 0.055 0.000 1.003 246 T CA -0.422 61.748 62.100 0.116 0.000 0.977 246 T CB 1.696 70.568 68.868 0.007 0.000 0.996 246 T HN 0.088 nan 8.240 nan 0.000 0.448 247 I N 2.563 123.258 120.570 0.208 0.000 2.412 247 I HA 0.517 4.688 4.170 0.003 0.000 0.296 247 I C 0.202 176.360 176.117 0.068 0.000 0.987 247 I CA -0.875 60.525 61.300 0.166 0.000 1.180 247 I CB 1.732 39.967 38.000 0.392 0.000 1.340 247 I HN 0.339 nan 8.210 nan 0.000 0.455 248 R N 5.793 126.275 120.500 -0.030 0.000 2.393 248 R HA 0.465 4.807 4.340 0.003 0.000 0.315 248 R C -1.517 174.799 176.300 0.028 0.000 0.952 248 R CA -0.511 55.574 56.100 -0.026 0.000 0.842 248 R CB 0.927 31.141 30.300 -0.144 0.000 1.163 248 R HN 0.268 nan 8.270 nan 0.000 0.450 249 F N 2.893 122.731 119.950 -0.185 0.000 2.399 249 F HA 0.299 4.828 4.527 0.003 0.000 0.342 249 F C 0.677 176.402 175.800 -0.125 0.000 1.106 249 F CA -0.134 57.776 58.000 -0.150 0.000 1.196 249 F CB 1.212 40.069 39.000 -0.240 0.000 1.163 249 F HN 0.336 nan 8.300 nan 0.000 0.547 250 K N 2.680 123.103 120.400 0.037 0.000 2.687 250 K HA 0.684 5.005 4.320 0.003 0.000 0.197 250 K C -1.088 175.450 176.600 -0.103 0.000 1.049 250 K CA -0.168 56.086 56.287 -0.056 0.000 1.030 250 K CB 0.604 33.107 32.500 0.005 0.000 1.261 250 K HN 0.752 nan 8.250 nan 0.000 0.565 251 A N 1.906 124.619 122.820 -0.178 0.000 2.344 251 A HA 0.786 5.107 4.320 0.003 0.000 0.307 251 A C -1.527 175.818 177.584 -0.399 0.000 1.151 251 A CA -0.550 51.425 52.037 -0.104 0.000 0.842 251 A CB 0.695 19.736 19.000 0.068 0.000 1.350 251 A HN 0.490 nan 8.150 nan 0.000 0.459 252 Y N -0.934 119.417 120.300 0.085 0.000 2.524 252 Y HA 0.549 5.101 4.550 0.002 0.000 0.347 252 Y C -0.375 175.580 175.900 0.092 0.000 1.005 252 Y CA -0.604 57.544 58.100 0.080 0.000 1.025 252 Y CB 1.978 40.480 38.460 0.070 0.000 1.275 252 Y HN 0.502 nan 8.280 nan 0.000 0.460 253 L N 2.825 124.174 121.223 0.210 0.000 2.295 253 L HA 0.447 4.789 4.340 0.003 0.000 0.285 253 L C -0.890 176.101 176.870 0.202 0.000 1.035 253 L CA -0.557 54.379 54.840 0.160 0.000 0.806 253 L CB 1.281 43.277 42.059 -0.105 0.000 1.214 253 L HN 0.593 nan 8.230 nan 0.000 0.426 254 D N 0.836 121.381 120.400 0.241 0.000 2.462 254 D HA 0.130 4.771 4.640 0.003 0.000 0.245 254 D C 0.928 176.995 176.300 -0.389 0.000 1.122 254 D CA -0.301 53.724 54.000 0.040 0.000 0.864 254 D CB 1.718 42.600 40.800 0.136 0.000 1.098 254 D HN 0.527 nan 8.370 nan 0.000 0.541 255 S N 1.706 117.041 115.700 -0.609 0.000 2.584 255 S HA -0.138 4.334 4.470 0.003 0.000 0.240 255 S C 1.895 175.969 174.600 -0.876 0.000 0.975 255 S CA 0.376 57.843 58.200 -1.222 0.000 0.949 255 S CB -0.019 62.885 63.200 -0.492 0.000 0.761 255 S HN 0.351 nan 8.310 nan 0.000 0.536 256 V N 0.325 119.888 119.914 -0.585 0.000 2.626 256 V HA -0.073 4.049 4.120 0.003 0.000 0.252 256 V C 1.528 177.266 176.094 -0.593 0.000 1.067 256 V CA 1.340 63.336 62.300 -0.507 0.000 1.081 256 V CB -0.716 30.812 31.823 -0.491 0.000 0.686 256 V HN 0.623 nan 8.190 nan 0.000 0.468 257 Y N 0.356 120.307 120.300 -0.581 0.000 2.511 257 Y HA 0.221 4.772 4.550 0.003 0.000 0.279 257 Y C 0.745 176.412 175.900 -0.388 0.000 1.157 257 Y CA 0.235 57.960 58.100 -0.625 0.000 1.300 257 Y CB 0.120 37.917 38.460 -1.105 0.000 1.052 257 Y HN 0.546 nan 8.280 nan 0.000 0.529 258 F N -2.913 117.014 119.950 -0.039 0.000 2.599 258 F HA 0.465 4.993 4.527 0.002 0.000 0.367 258 F C -2.524 173.320 175.800 0.074 0.000 1.517 258 F CA -2.505 55.550 58.000 0.091 0.000 1.090 258 F CB -0.176 38.989 39.000 0.275 0.000 1.758 258 F HN -0.299 nan 8.300 nan 0.000 0.550 259 P HA -0.140 nan 4.420 nan 0.000 0.228 259 P C 0.907 178.261 177.300 0.091 0.000 1.151 259 P CA 1.238 64.335 63.100 -0.005 0.000 0.770 259 P CB 0.488 32.152 31.700 -0.060 0.000 0.786 260 E N -0.206 120.082 120.200 0.145 0.000 2.358 260 E HA 0.056 4.408 4.350 0.003 0.000 0.195 260 E C 1.806 178.505 176.600 0.165 0.000 1.010 260 E CA 0.584 57.064 56.400 0.134 0.000 0.856 260 E CB -0.146 29.628 29.700 0.124 0.000 0.795 260 E HN 0.262 nan 8.360 nan 0.000 0.504 261 A N -0.067 122.909 122.820 0.259 0.000 2.252 261 A HA 0.363 4.685 4.320 0.003 0.000 0.213 261 A C 1.638 179.380 177.584 0.264 0.000 1.188 261 A CA 0.613 52.807 52.037 0.261 0.000 0.863 261 A CB 0.425 19.612 19.000 0.311 0.000 0.893 261 A HN 0.087 nan 8.150 nan 0.000 0.495 262 A N 0.191 123.168 122.820 0.262 0.000 2.708 262 A HA 0.599 4.921 4.320 0.003 0.000 0.293 262 A C 0.336 177.982 177.584 0.102 0.000 1.303 262 A CA -0.415 51.736 52.037 0.190 0.000 0.949 262 A CB -0.548 18.553 19.000 0.168 0.000 1.121 262 A HN 0.375 nan 8.150 nan 0.000 0.542 263 L N -0.742 120.537 121.223 0.093 0.000 2.476 263 L HA 0.136 4.477 4.340 0.003 0.000 0.264 263 L C -1.053 175.846 176.870 0.049 0.000 1.224 263 L CA -1.584 53.291 54.840 0.059 0.000 0.821 263 L CB 0.112 42.204 42.059 0.055 0.000 1.101 263 L HN 0.133 nan 8.230 nan 0.000 0.488 264 P HA -0.188 nan 4.420 nan 0.000 0.218 264 P C 0.610 177.927 177.300 0.028 0.000 1.165 264 P CA 1.441 64.557 63.100 0.026 0.000 0.922 264 P CB 0.071 31.782 31.700 0.018 0.000 0.794 265 G N -0.740 108.076 108.800 0.028 0.000 4.126 265 G HA2 0.222 4.183 3.960 0.003 0.000 0.282 265 G HA3 0.222 4.183 3.960 0.003 0.000 0.282 265 G C -0.358 174.560 174.900 0.030 0.000 1.221 265 G CA -0.346 44.769 45.100 0.024 0.000 1.527 265 G HN 0.335 nan 8.290 nan 0.000 0.612 266 N N -1.735 116.990 118.700 0.041 0.000 2.489 266 N HA 0.444 5.186 4.740 0.003 0.000 0.284 266 N C 0.603 176.134 175.510 0.035 0.000 1.158 266 N CA -0.876 52.205 53.050 0.051 0.000 0.965 266 N CB 1.506 40.044 38.487 0.086 0.000 1.195 266 N HN -0.140 nan 8.380 nan 0.000 0.506 267 K N 0.517 120.933 120.400 0.027 0.000 2.417 267 K HA 0.322 4.643 4.320 0.003 0.000 0.196 267 K C 0.623 177.219 176.600 -0.007 0.000 1.023 267 K CA 0.261 56.547 56.287 -0.003 0.000 1.122 267 K CB -0.253 32.230 32.500 -0.028 0.000 0.850 267 K HN 0.871 nan 8.250 nan 0.000 0.521 268 G N 1.092 109.919 108.800 0.045 0.000 2.782 268 G HA2 -0.230 3.732 3.960 0.003 0.000 0.228 268 G HA3 -0.230 3.732 3.960 0.003 0.000 0.228 268 G C -0.489 174.478 174.900 0.112 0.000 1.372 268 G CA -0.287 44.852 45.100 0.065 0.000 0.862 268 G HN 0.299 nan 8.290 nan 0.000 0.547 269 F N -1.525 118.425 119.950 -0.001 0.000 2.538 269 F HA 0.924 5.453 4.527 0.003 0.000 0.325 269 F C 0.919 176.720 175.800 0.001 0.000 1.066 269 F CA -1.393 56.612 58.000 0.008 0.000 0.946 269 F CB 1.887 40.936 39.000 0.081 0.000 1.199 269 F HN 0.483 nan 8.300 nan 0.000 0.473 270 R N -0.223 120.332 120.500 0.092 0.000 2.556 270 R HA 0.242 4.584 4.340 0.003 0.000 0.276 270 R C -0.573 175.897 176.300 0.284 0.000 0.931 270 R CA -0.222 55.913 56.100 0.059 0.000 1.061 270 R CB 0.781 30.955 30.300 -0.211 0.000 1.432 270 R HN 0.682 nan 8.270 nan 0.000 0.547 271 Q N 0.782 120.769 119.800 0.312 0.000 2.337 271 Q HA 0.468 4.810 4.340 0.003 0.000 0.266 271 Q C -1.061 175.117 176.000 0.298 0.000 1.023 271 Q CA -0.719 55.256 55.803 0.287 0.000 0.829 271 Q CB 2.748 31.594 28.738 0.179 0.000 1.306 271 Q HN -0.073 nan 8.270 nan 0.000 0.449 272 I N 1.502 122.216 120.570 0.239 0.000 2.647 272 I HA 0.494 4.665 4.170 0.003 0.000 0.295 272 I C -0.147 176.066 176.117 0.160 0.000 1.078 272 I CA -0.337 61.091 61.300 0.214 0.000 1.048 272 I CB 1.861 40.020 38.000 0.264 0.000 1.239 272 I HN 0.771 nan 8.210 nan 0.000 0.421 273 S N 6.049 121.832 115.700 0.139 0.000 2.625 273 S HA 0.809 5.281 4.470 0.003 0.000 0.271 273 S C -1.280 173.425 174.600 0.176 0.000 1.161 273 S CA -0.703 57.592 58.200 0.159 0.000 0.820 273 S CB 2.210 65.426 63.200 0.028 0.000 1.137 273 S HN 0.357 nan 8.310 nan 0.000 0.470 274 I N 1.262 121.975 120.570 0.237 0.000 2.499 274 I HA 0.517 4.688 4.170 0.003 0.000 0.288 274 I C -1.150 175.093 176.117 0.211 0.000 1.048 274 I CA -0.693 60.739 61.300 0.220 0.000 1.062 274 I CB 1.877 40.035 38.000 0.264 0.000 1.238 274 I HN 0.599 nan 8.210 nan 0.000 0.426 275 I N 4.863 125.552 120.570 0.199 0.000 2.436 275 I HA 0.311 4.482 4.170 0.003 0.000 0.289 275 I C 0.071 176.340 176.117 0.253 0.000 1.010 275 I CA -0.573 60.840 61.300 0.187 0.000 1.098 275 I CB 2.311 40.372 38.000 0.101 0.000 1.266 275 I HN 0.546 nan 8.210 nan 0.000 0.434 276 T N 1.904 116.598 114.554 0.233 0.000 2.845 276 T HA 0.305 4.656 4.350 0.003 0.000 0.288 276 T C 0.408 175.215 174.700 0.178 0.000 0.980 276 T CA -0.542 61.694 62.100 0.227 0.000 1.071 276 T CB 0.900 69.895 68.868 0.213 0.000 0.941 276 T HN 0.668 nan 8.240 nan 0.000 0.487 277 N N 1.068 119.879 118.700 0.184 0.000 2.740 277 N HA -0.098 4.644 4.740 0.003 0.000 0.248 277 N C -2.441 173.107 175.510 0.062 0.000 1.062 277 N CA 0.448 53.573 53.050 0.125 0.000 0.704 277 N CB -1.350 37.189 38.487 0.085 0.000 0.968 277 N HN 0.627 nan 8.380 nan 0.000 0.547 278 P HA 0.137 nan 4.420 nan 0.000 0.272 278 P C 0.422 177.638 177.300 -0.141 0.000 1.230 278 P CA -0.138 62.919 63.100 -0.071 0.000 0.788 278 P CB 0.921 32.503 31.700 -0.196 0.000 0.949 279 L N 1.241 122.392 121.223 -0.120 0.000 2.343 279 L HA 0.341 4.683 4.340 0.003 0.000 0.275 279 L C 1.230 177.981 176.870 -0.199 0.000 1.056 279 L CA -0.857 53.906 54.840 -0.129 0.000 0.804 279 L CB 0.683 42.693 42.059 -0.082 0.000 1.203 279 L HN 0.342 nan 8.230 nan 0.000 0.440 280 E N 1.017 121.108 120.200 -0.182 0.000 2.392 280 E HA 0.297 4.649 4.350 0.003 0.000 0.259 280 E C -0.109 176.422 176.600 -0.114 0.000 1.108 280 E CA -0.545 55.743 56.400 -0.187 0.000 0.916 280 E CB 0.871 30.528 29.700 -0.072 0.000 0.989 280 E HN 0.669 nan 8.360 nan 0.000 0.432 281 A N 2.313 125.079 122.820 -0.090 0.000 2.492 281 A HA 0.032 4.354 4.320 0.003 0.000 0.236 281 A C -0.035 177.518 177.584 -0.051 0.000 1.078 281 A CA 0.543 52.541 52.037 -0.065 0.000 0.773 281 A CB 0.224 19.202 19.000 -0.037 0.000 1.023 281 A HN 0.486 nan 8.150 nan 0.000 0.504 282 K N 0.250 120.615 120.400 -0.059 0.000 2.318 282 K HA 0.562 4.883 4.320 0.003 0.000 0.249 282 K C 0.816 177.363 176.600 -0.088 0.000 0.942 282 K CA -0.112 56.145 56.287 -0.050 0.000 0.808 282 K CB 2.052 34.529 32.500 -0.038 0.000 1.189 282 K HN 0.663 nan 8.250 nan 0.000 0.428 283 A N 1.876 124.636 122.820 -0.100 0.000 1.929 283 A HA -0.027 4.295 4.320 0.003 0.000 0.216 283 A C -0.048 177.175 177.584 -0.601 0.000 1.176 283 A CA 1.310 53.171 52.037 -0.293 0.000 0.628 283 A CB -0.367 18.519 19.000 -0.190 0.000 0.816 283 A HN 0.748 nan 8.150 nan 0.000 0.444 284 H N -3.085 115.976 119.070 -0.016 0.000 2.856 284 H HA 0.367 4.925 4.556 0.003 0.000 0.355 284 H C -2.259 173.054 175.328 -0.025 0.000 1.079 284 H CA -1.712 54.325 56.048 -0.019 0.000 1.240 284 H CB 1.283 31.036 29.762 -0.015 0.000 1.701 284 H HN -0.108 nan 8.280 nan 0.000 0.527 285 P HA -0.300 nan 4.420 nan 0.000 0.220 285 P C 1.024 178.336 177.300 0.020 0.000 1.155 285 P CA 1.478 64.587 63.100 0.017 0.000 0.880 285 P CB 0.314 32.017 31.700 0.005 0.000 0.790 286 N N -1.143 117.580 118.700 0.039 0.000 2.322 286 N HA -0.014 4.727 4.740 0.003 0.000 0.194 286 N C -0.168 175.355 175.510 0.021 0.000 1.126 286 N CA 0.223 53.284 53.050 0.018 0.000 0.845 286 N CB -0.163 38.327 38.487 0.005 0.000 0.976 286 N HN 0.131 nan 8.380 nan 0.000 0.475 287 D N 1.603 122.031 120.400 0.047 0.000 2.368 287 D HA 0.110 4.752 4.640 0.003 0.000 0.240 287 D C -1.962 174.350 176.300 0.020 0.000 1.169 287 D CA -0.896 53.130 54.000 0.044 0.000 0.906 287 D CB 0.325 41.174 40.800 0.082 0.000 1.187 287 D HN 0.187 nan 8.370 nan 0.000 0.435 288 P HA 0.025 nan 4.420 nan 0.000 0.269 288 P C -0.391 176.911 177.300 0.003 0.000 1.215 288 P CA -0.376 62.729 63.100 0.007 0.000 0.780 288 P CB 0.563 32.269 31.700 0.009 0.000 0.898 289 N N 0.692 119.391 118.700 -0.002 0.000 2.497 289 N HA 0.216 4.958 4.740 0.003 0.000 0.271 289 N C -0.573 174.935 175.510 -0.004 0.000 1.142 289 N CA -0.149 52.896 53.050 -0.009 0.000 0.965 289 N CB 0.399 38.879 38.487 -0.012 0.000 1.077 289 N HN 0.115 nan 8.380 nan 0.000 0.462 290 V N 2.032 121.941 119.914 -0.009 0.000 2.378 290 V HA 0.220 4.341 4.120 0.003 0.000 0.288 290 V C 0.363 176.452 176.094 -0.008 0.000 1.016 290 V CA -1.046 61.255 62.300 0.002 0.000 0.840 290 V CB 1.391 33.221 31.823 0.012 0.000 0.994 290 V HN 0.528 nan 8.190 nan 0.000 0.431 291 K N 4.219 124.625 120.400 0.010 0.000 2.447 291 K HA 0.451 4.772 4.320 0.003 0.000 0.281 291 K C 0.410 177.030 176.600 0.032 0.000 1.031 291 K CA 0.171 56.468 56.287 0.016 0.000 1.019 291 K CB 0.631 33.156 32.500 0.042 0.000 0.918 291 K HN 0.890 nan 8.250 nan 0.000 0.476 292 A N 4.661 127.458 122.820 -0.039 0.000 2.488 292 A HA 0.108 4.430 4.320 0.003 0.000 0.249 292 A C -0.067 177.696 177.584 0.298 0.000 1.083 292 A CA 0.106 52.121 52.037 -0.036 0.000 0.768 292 A CB 0.082 18.699 19.000 -0.638 0.000 1.017 292 A HN 1.006 nan 8.150 nan 0.000 0.496 293 E N 0.973 121.442 120.200 0.449 0.000 2.712 293 E HA 0.041 4.393 4.350 0.003 0.000 0.221 293 E C -0.308 176.487 176.600 0.325 0.000 0.943 293 E CA -0.179 56.452 56.400 0.384 0.000 1.259 293 E CB 0.492 30.311 29.700 0.197 0.000 1.167 293 E HN 0.734 nan 8.360 nan 0.000 0.569 294 K N 1.125 121.723 120.400 0.330 0.000 2.180 294 K HA 0.095 4.416 4.320 0.003 0.000 0.251 294 K C 0.222 176.863 176.600 0.069 0.000 1.014 294 K CA -0.204 56.091 56.287 0.014 0.000 0.913 294 K CB 0.579 32.846 32.500 -0.387 0.000 1.008 294 K HN -0.116 nan 8.250 nan 0.000 0.490 295 D N -0.365 120.020 120.400 -0.024 0.000 2.224 295 D HA -0.080 4.561 4.640 0.003 0.000 0.205 295 D C -0.265 176.030 176.300 -0.008 0.000 0.965 295 D CA 1.410 55.399 54.000 -0.019 0.000 0.852 295 D CB 0.026 40.801 40.800 -0.042 0.000 0.947 295 D HN 0.367 nan 8.370 nan 0.000 0.494 296 Y N -0.553 119.567 120.300 -0.299 0.000 2.479 296 Y HA 0.384 4.936 4.550 0.003 0.000 0.338 296 Y C -1.859 173.852 175.900 -0.315 0.000 1.055 296 Y CA -1.106 56.824 58.100 -0.283 0.000 1.023 296 Y CB 1.019 39.040 38.460 -0.732 0.000 1.287 296 Y HN -0.283 nan 8.280 nan 0.000 0.447 297 Y N 3.601 123.442 120.300 -0.765 0.000 2.512 297 Y HA 0.302 4.854 4.550 0.002 0.000 0.348 297 Y C -0.555 174.910 175.900 -0.725 0.000 0.990 297 Y CA -1.097 56.699 58.100 -0.505 0.000 1.033 297 Y CB 1.641 39.889 38.460 -0.353 0.000 1.259 297 Y HN 0.602 nan 8.280 nan 0.000 0.461 298 D N 3.444 123.793 120.400 -0.086 0.000 2.210 298 D HA 0.197 4.839 4.640 0.003 0.000 0.249 298 D C -2.047 174.214 176.300 -0.065 0.000 1.078 298 D CA -2.048 51.930 54.000 -0.036 0.000 0.875 298 D CB 2.207 43.085 40.800 0.130 0.000 1.175 298 D HN 0.238 nan 8.370 nan 0.000 0.440 299 P HA -0.173 nan 4.420 nan 0.000 0.217 299 P C 0.792 178.111 177.300 0.031 0.000 1.148 299 P CA 1.136 64.184 63.100 -0.087 0.000 0.834 299 P CB 0.359 31.986 31.700 -0.122 0.000 0.783 300 E N -0.775 119.439 120.200 0.023 0.000 2.265 300 E HA -0.141 4.211 4.350 0.003 0.000 0.196 300 E C 1.016 177.633 176.600 0.029 0.000 0.996 300 E CA 0.959 57.378 56.400 0.031 0.000 0.832 300 E CB -0.780 28.939 29.700 0.031 0.000 0.756 300 E HN 0.282 nan 8.360 nan 0.000 0.491 301 D N -0.593 119.835 120.400 0.047 0.000 2.325 301 D HA 0.084 4.726 4.640 0.003 0.000 0.225 301 D C -0.117 176.168 176.300 -0.025 0.000 1.096 301 D CA 0.181 54.218 54.000 0.063 0.000 0.844 301 D CB 0.328 41.234 40.800 0.177 0.000 0.925 301 D HN 0.164 nan 8.370 nan 0.000 0.513 302 L N 0.580 121.766 121.223 -0.061 0.000 2.354 302 L HA 0.369 4.711 4.340 0.003 0.000 0.269 302 L C 0.036 176.855 176.870 -0.085 0.000 1.005 302 L CA -1.248 53.512 54.840 -0.134 0.000 0.819 302 L CB 2.254 44.245 42.059 -0.113 0.000 1.311 302 L HN -0.166 nan 8.230 nan 0.000 0.423 303 M N 3.893 123.409 119.600 -0.141 0.000 2.427 303 M HA 0.087 4.568 4.480 0.003 0.000 0.345 303 M C 0.268 176.341 176.300 -0.379 0.000 1.653 303 M CA 0.440 55.627 55.300 -0.188 0.000 1.138 303 M CB -0.019 32.487 32.600 -0.156 0.000 1.995 303 M HN 0.434 nan 8.290 nan 0.000 0.459 304 R N 3.980 124.193 120.500 -0.479 0.000 2.585 304 R HA -0.065 4.276 4.340 0.003 0.000 0.275 304 R C -0.079 175.584 176.300 -1.061 0.000 1.018 304 R CA 0.571 56.068 56.100 -1.004 0.000 1.072 304 R CB 0.038 30.034 30.300 -0.507 0.000 0.953 304 R HN 0.913 nan 8.270 nan 0.000 0.419 305 H N -0.351 117.478 119.070 -2.068 0.000 3.641 305 H HA -0.174 4.384 4.556 0.003 0.000 0.193 305 H C -0.175 174.893 175.328 -0.433 0.000 1.013 305 H CA 1.210 56.634 56.048 -1.041 0.000 1.212 305 H CB -1.418 27.997 29.762 -0.579 0.000 1.089 305 H HN 0.748 nan 8.280 nan 0.000 0.339 306 S N -0.125 115.405 115.700 -0.282 0.000 2.645 306 S HA 0.557 5.029 4.470 0.003 0.000 0.266 306 S C 1.155 175.826 174.600 0.118 0.000 1.258 306 S CA 0.527 58.700 58.200 -0.046 0.000 0.990 306 S CB 2.498 65.651 63.200 -0.079 0.000 0.967 306 S HN 1.179 nan 8.310 nan 0.000 0.556 307 G N 0.380 109.230 108.800 0.082 0.000 2.796 307 G HA2 -0.058 3.904 3.960 0.003 0.000 0.226 307 G HA3 -0.058 3.904 3.960 0.003 0.000 0.226 307 G C -1.212 173.772 174.900 0.140 0.000 1.381 307 G CA -0.400 44.768 45.100 0.113 0.000 0.867 307 G HN 0.852 nan 8.290 nan 0.000 0.552 308 E N -0.295 119.991 120.200 0.144 0.000 2.165 308 E HA 0.421 4.772 4.350 0.003 0.000 0.266 308 E C 0.076 176.770 176.600 0.156 0.000 0.889 308 E CA -0.756 55.728 56.400 0.140 0.000 0.756 308 E CB 1.607 31.376 29.700 0.115 0.000 1.131 308 E HN 0.583 nan 8.360 nan 0.000 0.411 309 M N 5.107 124.800 119.600 0.155 0.000 2.135 309 M HA 0.205 4.687 4.480 0.003 0.000 0.345 309 M C 0.811 177.179 176.300 0.114 0.000 1.340 309 M CA -0.004 55.380 55.300 0.141 0.000 1.162 309 M CB -0.071 32.611 32.600 0.136 0.000 1.570 309 M HN 0.592 nan 8.290 nan 0.000 0.454 310 I N 2.992 123.640 120.570 0.130 0.000 3.968 310 I HA 0.291 4.462 4.170 0.003 0.000 0.328 310 I C -0.756 175.414 176.117 0.089 0.000 1.290 310 I CA -0.256 61.086 61.300 0.071 0.000 1.163 310 I CB 0.235 38.259 38.000 0.040 0.000 1.024 310 I HN 0.622 nan 8.210 nan 0.000 0.413 311 Y N 1.652 121.958 120.300 0.011 0.000 2.482 311 Y HA 0.698 5.249 4.550 0.003 0.000 0.334 311 Y C -1.649 174.281 175.900 0.051 0.000 1.091 311 Y CA -1.213 56.906 58.100 0.032 0.000 1.027 311 Y CB 1.700 40.256 38.460 0.160 0.000 1.306 311 Y HN -0.024 nan 8.280 nan 0.000 0.446 312 M N 5.301 124.597 119.600 -0.507 0.000 2.457 312 M HA 0.447 4.929 4.480 0.003 0.000 0.300 312 M C -1.513 174.461 176.300 -0.542 0.000 1.141 312 M CA -0.594 54.497 55.300 -0.349 0.000 0.901 312 M CB 2.621 35.137 32.600 -0.139 0.000 1.687 312 M HN 0.709 nan 8.290 nan 0.000 0.449 313 E N 2.525 122.568 120.200 -0.261 0.000 2.311 313 E HA 0.381 4.733 4.350 0.003 0.000 0.281 313 E C -1.812 174.798 176.600 0.018 0.000 0.905 313 E CA -0.689 55.612 56.400 -0.165 0.000 0.778 313 E CB 1.602 31.248 29.700 -0.091 0.000 1.240 313 E HN 0.653 nan 8.360 nan 0.000 0.410 314 N N 3.273 121.958 118.700 -0.025 0.000 2.405 314 N HA 0.522 5.263 4.740 0.003 0.000 0.299 314 N C -0.850 174.661 175.510 0.002 0.000 1.075 314 N CA -0.436 52.650 53.050 0.061 0.000 0.884 314 N CB 1.489 39.853 38.487 -0.206 0.000 1.194 314 N HN 0.588 nan 8.380 nan 0.000 0.491 315 R N -0.106 120.508 120.500 0.190 0.000 2.752 315 R HA 0.592 4.933 4.340 0.003 0.000 0.271 315 R C -3.236 173.253 176.300 0.315 0.000 1.026 315 R CA -1.628 54.549 56.100 0.127 0.000 0.901 315 R CB 0.380 30.728 30.300 0.080 0.000 1.243 315 R HN 0.181 nan 8.270 nan 0.000 0.463 316 P HA 0.111 nan 4.420 nan 0.000 0.270 316 P C -2.319 175.050 177.300 0.116 0.000 1.223 316 P CA -0.803 62.473 63.100 0.293 0.000 0.785 316 P CB 0.018 31.849 31.700 0.218 0.000 0.923 317 P HA 0.085 nan 4.420 nan 0.000 0.268 317 P C -0.651 176.528 177.300 -0.202 0.000 1.208 317 P CA 0.800 63.828 63.100 -0.120 0.000 0.777 317 P CB 0.385 32.022 31.700 -0.106 0.000 0.875 318 I N 2.654 122.997 120.570 -0.377 0.000 2.512 318 I HA 0.271 4.443 4.170 0.003 0.000 0.287 318 I C -0.042 175.944 176.117 -0.218 0.000 1.069 318 I CA -1.009 60.072 61.300 -0.364 0.000 1.056 318 I CB 1.411 39.010 38.000 -0.668 0.000 1.229 318 I HN 0.171 nan 8.210 nan 0.000 0.429 319 I N 6.927 127.463 120.570 -0.057 0.000 2.336 319 I HA 0.393 4.564 4.170 0.003 0.000 0.292 319 I C 0.494 176.667 176.117 0.093 0.000 0.991 319 I CA -0.478 60.842 61.300 0.033 0.000 1.227 319 I CB 0.964 38.975 38.000 0.019 0.000 1.366 319 I HN 0.387 nan 8.210 nan 0.000 0.466 320 M N 4.643 124.339 119.600 0.161 0.000 2.318 320 M HA 0.866 5.348 4.480 0.003 0.000 0.347 320 M C -0.429 175.941 176.300 0.115 0.000 1.175 320 M CA -0.408 54.993 55.300 0.169 0.000 1.075 320 M CB 1.026 33.784 32.600 0.262 0.000 1.614 320 M HN 0.598 nan 8.290 nan 0.000 0.456 321 A N 3.774 126.638 122.820 0.074 0.000 2.257 321 A HA 0.622 4.944 4.320 0.003 0.000 0.290 321 A C 1.202 178.795 177.584 0.015 0.000 1.201 321 A CA -0.777 51.284 52.037 0.040 0.000 0.863 321 A CB 0.568 19.582 19.000 0.023 0.000 1.256 321 A HN 1.000 nan 8.150 nan 0.000 0.506 322 M N 0.153 119.750 119.600 -0.005 0.000 2.066 322 M HA -0.046 4.435 4.480 0.003 0.000 0.259 322 M C -0.174 176.078 176.300 -0.080 0.000 1.074 322 M CA 1.726 57.004 55.300 -0.037 0.000 1.114 322 M CB -0.989 31.592 32.600 -0.031 0.000 1.306 322 M HN 0.560 nan 8.290 nan 0.000 0.411 323 D N 0.855 121.215 120.400 -0.067 0.000 2.464 323 D HA 0.426 5.067 4.640 0.003 0.000 0.243 323 D C -0.684 175.580 176.300 -0.060 0.000 1.104 323 D CA 0.100 54.047 54.000 -0.088 0.000 0.883 323 D CB 1.322 42.072 40.800 -0.082 0.000 1.050 323 D HN 0.091 nan 8.370 nan 0.000 0.524 324 Q N 0.672 120.436 119.800 -0.060 0.000 2.578 324 Q HA 0.390 4.731 4.340 0.003 0.000 0.284 324 Q C -1.493 174.508 176.000 0.001 0.000 0.960 324 Q CA -0.654 55.139 55.803 -0.016 0.000 0.809 324 Q CB 1.834 30.581 28.738 0.015 0.000 1.462 324 Q HN 0.318 nan 8.270 nan 0.000 0.392 325 T N -0.638 113.945 114.554 0.047 0.000 2.887 325 T HA 0.777 5.128 4.350 0.003 0.000 0.288 325 T C -0.662 174.142 174.700 0.174 0.000 1.021 325 T CA -0.873 61.294 62.100 0.111 0.000 1.000 325 T CB 1.657 70.595 68.868 0.118 0.000 1.034 325 T HN 0.359 nan 8.240 nan 0.000 0.467 326 E N 1.501 121.821 120.200 0.200 0.000 2.176 326 E HA 0.244 4.596 4.350 0.003 0.000 0.267 326 E C -0.721 175.968 176.600 0.148 0.000 0.893 326 E CA -0.507 56.004 56.400 0.185 0.000 0.761 326 E CB 2.182 32.003 29.700 0.202 0.000 1.133 326 E HN 0.847 nan 8.360 nan 0.000 0.409 327 E N 4.354 124.602 120.200 0.080 0.000 2.259 327 E HA 0.159 4.510 4.350 0.003 0.000 0.281 327 E C -0.497 176.036 176.600 -0.111 0.000 1.037 327 E CA -0.405 55.871 56.400 -0.207 0.000 0.854 327 E CB 0.557 30.153 29.700 -0.173 0.000 1.051 327 E HN 0.293 nan 8.360 nan 0.000 0.409 328 I N 4.618 125.090 120.570 -0.162 0.000 2.339 328 I HA 0.237 4.409 4.170 0.003 0.000 0.290 328 I C -0.566 175.509 176.117 -0.071 0.000 0.994 328 I CA -0.600 60.673 61.300 -0.045 0.000 1.191 328 I CB 1.015 39.011 38.000 -0.006 0.000 1.343 328 I HN 0.566 nan 8.210 nan 0.000 0.458 329 N N 7.126 125.807 118.700 -0.032 0.000 2.372 329 N HA 0.688 5.429 4.740 0.003 0.000 0.285 329 N C -0.870 174.604 175.510 -0.060 0.000 1.008 329 N CA -0.503 52.533 53.050 -0.024 0.000 0.880 329 N CB 2.569 41.059 38.487 0.004 0.000 1.239 329 N HN 0.422 nan 8.380 nan 0.000 0.484 330 I N 1.900 122.387 120.570 -0.138 0.000 2.828 330 I HA 0.443 4.614 4.170 0.003 0.000 0.302 330 I C -1.029 174.919 176.117 -0.281 0.000 1.101 330 I CA -0.877 60.208 61.300 -0.359 0.000 1.031 330 I CB 2.217 39.622 38.000 -0.993 0.000 1.231 330 I HN 0.223 nan 8.210 nan 0.000 0.427 331 L N 4.669 125.743 121.223 -0.248 0.000 2.356 331 L HA 0.534 4.875 4.340 0.003 0.000 0.277 331 L C -1.193 175.698 176.870 0.036 0.000 0.996 331 L CA -0.334 54.443 54.840 -0.106 0.000 0.822 331 L CB 1.781 43.819 42.059 -0.035 0.000 1.256 331 L HN 0.414 nan 8.230 nan 0.000 0.413 332 F N 1.295 121.201 119.950 -0.073 0.000 2.427 332 F HA 0.387 4.916 4.527 0.002 0.000 0.348 332 F C 0.220 175.923 175.800 -0.162 0.000 1.125 332 F CA -0.819 57.060 58.000 -0.202 0.000 0.989 332 F CB 2.408 41.273 39.000 -0.224 0.000 1.165 332 F HN 0.379 nan 8.300 nan 0.000 0.442 333 T N 4.551 119.065 114.554 -0.066 0.000 2.795 333 T HA 0.470 4.821 4.350 0.003 0.000 0.282 333 T C -0.473 174.104 174.700 -0.205 0.000 0.980 333 T CA -0.215 61.880 62.100 -0.010 0.000 1.012 333 T CB 0.988 69.871 68.868 0.026 0.000 0.936 333 T HN 0.224 nan 8.240 nan 0.000 0.457 334 F N 0.000 119.934 119.950 -0.027 0.000 2.286 334 F HA 0.000 4.529 4.527 0.003 0.000 0.279 334 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 334 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574