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 1qcg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.139 176.094 0.076 0.000 1.182 1 V CA 0.000 62.353 62.300 0.089 0.000 1.235 1 V CB 0.000 31.901 31.823 0.130 0.000 1.184 2 N N 5.582 124.326 118.700 0.074 0.000 2.466 2 N HA 0.324 nan 4.740 nan 0.000 0.294 2 N C -1.557 174.006 175.510 0.087 0.000 1.129 2 N CA -0.942 52.151 53.050 0.070 0.000 0.931 2 N CB 2.470 40.992 38.487 0.058 0.000 1.193 2 N HN 0.317 8.741 8.380 0.074 0.000 0.500 3 T N -1.347 113.261 114.554 0.090 0.000 2.841 3 T HA 0.483 nan 4.350 nan 0.000 0.283 3 T C -0.447 174.329 174.700 0.127 0.000 1.000 3 T CA -1.760 60.407 62.100 0.111 0.000 0.977 3 T CB 1.450 70.381 68.868 0.106 0.000 0.979 3 T HN 0.138 8.426 8.240 0.081 0.000 0.446 4 I N 7.610 128.283 120.570 0.171 0.000 2.304 4 I HA 0.324 nan 4.170 nan 0.000 0.291 4 I C -0.848 175.419 176.117 0.250 0.000 1.018 4 I CA -2.564 58.873 61.300 0.228 0.000 1.260 4 I CB 0.245 38.422 38.000 0.295 0.000 1.390 4 I HN 0.775 8.989 8.210 0.182 0.104 0.475 5 I N 7.392 128.081 120.570 0.199 0.000 2.312 5 I HA 0.120 nan 4.170 nan 0.000 0.291 5 I C -1.394 174.819 176.117 0.160 0.000 1.031 5 I CA -0.640 60.747 61.300 0.144 0.000 1.293 5 I CB 0.130 38.186 38.000 0.094 0.000 1.403 5 I HN 0.271 8.591 8.210 0.182 0.000 0.484 6 Y N 10.475 130.705 120.300 -0.116 0.000 2.328 6 Y HA 0.193 nan 4.550 nan 0.000 0.333 6 Y C -2.653 173.157 175.900 -0.150 0.000 0.958 6 Y CA -1.916 56.029 58.100 -0.258 0.000 1.167 6 Y CB 2.886 40.812 38.460 -0.890 0.000 1.151 6 Y HN 0.739 9.059 8.280 0.068 0.000 0.470 7 N N 7.924 126.289 118.700 -0.558 0.000 2.415 7 N HA -0.030 nan 4.740 nan 0.000 0.250 7 N C 0.033 175.085 175.510 -0.765 0.000 1.127 7 N CA -0.346 52.422 53.050 -0.469 0.000 0.945 7 N CB -0.305 38.033 38.487 -0.250 0.000 1.196 7 N HN 0.388 8.527 8.380 -0.401 0.000 0.499 8 V N 4.717 124.287 119.914 -0.573 0.000 2.453 8 V HA -0.106 nan 4.120 nan 0.000 0.247 8 V C 0.800 176.757 176.094 -0.230 0.000 1.048 8 V CA 2.395 64.450 62.300 -0.409 0.000 1.049 8 V CB -0.076 31.648 31.823 -0.166 0.000 0.672 8 V HN 0.155 8.006 8.190 -0.396 0.101 0.457 9 G N -3.152 105.542 108.800 -0.176 0.000 2.448 9 G HA2 -0.203 nan 3.960 nan 0.000 0.219 9 G HA3 -0.203 nan 3.960 nan 0.000 0.219 9 G C -0.493 174.353 174.900 -0.090 0.000 1.127 9 G CA 0.913 45.946 45.100 -0.112 0.000 0.766 9 G HN -0.337 7.891 8.290 -0.185 -0.048 0.552 10 S N -0.273 115.364 115.700 -0.104 0.000 2.737 10 S HA 0.241 nan 4.470 nan 0.000 0.269 10 S C -1.718 172.863 174.600 -0.032 0.000 1.150 10 S CA -0.498 57.672 58.200 -0.049 0.000 1.077 10 S CB 0.800 63.978 63.200 -0.037 0.000 1.075 10 S HN -0.679 7.685 8.310 -0.161 -0.151 0.476 11 T N 1.377 115.967 114.554 0.061 0.000 2.754 11 T HA 0.504 nan 4.350 nan 0.000 0.296 11 T C -1.955 172.926 174.700 0.301 0.000 1.205 11 T CA -1.055 61.154 62.100 0.181 0.000 1.009 11 T CB 2.580 71.630 68.868 0.303 0.000 1.368 11 T HN -0.292 7.994 8.240 0.077 0.000 0.509 12 T N -4.350 110.363 114.554 0.266 0.000 2.864 12 T HA 0.352 nan 4.350 nan 0.000 0.299 12 T C 0.953 175.407 174.700 -0.410 0.000 1.166 12 T CA -2.008 60.107 62.100 0.026 0.000 1.007 12 T CB 2.443 71.312 68.868 0.002 0.000 1.219 12 T HN -0.052 8.353 8.240 0.274 0.000 0.506 13 I N -3.580 116.465 120.570 -0.875 0.000 2.567 13 I HA -0.222 nan 4.170 nan 0.000 0.257 13 I C 1.432 177.399 176.117 -0.249 0.000 1.184 13 I CA 2.452 63.211 61.300 -0.901 0.000 1.451 13 I CB -0.095 37.527 38.000 -0.631 0.000 1.089 13 I HN 0.236 8.053 8.210 -0.656 0.000 0.441 14 S N 1.155 116.772 115.700 -0.139 0.000 2.371 14 S HA -0.227 nan 4.470 nan 0.000 0.224 14 S C 1.564 176.199 174.600 0.058 0.000 1.029 14 S CA 3.222 61.406 58.200 -0.026 0.000 0.978 14 S CB -0.549 62.641 63.200 -0.018 0.000 0.833 14 S HN -0.136 8.028 8.310 -0.172 0.043 0.466 15 K N 1.444 121.916 120.400 0.121 0.000 2.217 15 K HA -0.224 nan 4.320 nan 0.000 0.202 15 K C 2.342 179.184 176.600 0.403 0.000 1.051 15 K CA 2.839 59.274 56.287 0.246 0.000 0.952 15 K CB 0.027 32.684 32.500 0.261 0.000 0.736 15 K HN -0.521 7.683 8.250 0.078 0.093 0.453 16 Y N 0.770 121.224 120.300 0.257 0.000 2.200 16 Y HA -0.431 nan 4.550 nan 0.000 0.290 16 Y C 0.796 176.772 175.900 0.127 0.000 1.137 16 Y CA 3.015 61.259 58.100 0.240 0.000 1.163 16 Y CB -0.099 38.550 38.460 0.314 0.000 0.988 16 Y HN -0.194 8.182 8.280 0.344 0.110 0.518 17 A N -1.863 120.975 122.820 0.031 0.000 1.933 17 A HA -0.383 nan 4.320 nan 0.000 0.218 17 A C 2.169 179.701 177.584 -0.087 0.000 1.175 17 A CA 3.360 55.347 52.037 -0.083 0.000 0.628 17 A CB -0.941 18.048 19.000 -0.019 0.000 0.814 17 A HN -0.207 8.021 8.150 0.130 0.000 0.444 18 T N 2.607 117.167 114.554 0.010 0.000 2.777 18 T HA -0.267 nan 4.350 nan 0.000 0.266 18 T C 1.611 176.327 174.700 0.028 0.000 1.040 18 T CA 4.613 66.732 62.100 0.032 0.000 1.141 18 T CB -0.507 68.418 68.868 0.095 0.000 0.868 18 T HN -0.414 7.783 8.240 0.064 0.082 0.444 19 F N 2.970 122.866 119.950 -0.090 0.000 2.046 19 F HA -0.395 nan 4.527 nan 0.000 0.297 19 F C 0.790 176.462 175.800 -0.213 0.000 1.123 19 F CA 2.220 60.135 58.000 -0.142 0.000 1.199 19 F CB -0.228 38.572 39.000 -0.333 0.000 0.972 19 F HN -0.406 8.018 8.300 0.207 0.000 0.474 20 L N -2.211 118.526 121.223 -0.809 0.000 2.079 20 L HA -0.582 nan 4.340 nan 0.000 0.210 20 L C 2.069 178.673 176.870 -0.442 0.000 1.081 20 L CA 3.100 57.458 54.840 -0.803 0.000 0.752 20 L CB -0.859 40.822 42.059 -0.630 0.000 0.896 20 L HN -0.051 7.831 8.230 -0.579 0.000 0.433 21 N N -1.055 117.479 118.700 -0.277 0.000 2.188 21 N HA -0.301 nan 4.740 nan 0.000 0.184 21 N C 2.055 177.483 175.510 -0.136 0.000 1.018 21 N CA 3.395 56.349 53.050 -0.159 0.000 0.858 21 N CB -0.148 38.283 38.487 -0.093 0.000 0.989 21 N HN -0.252 7.878 8.380 -0.256 0.096 0.426 22 D N 0.339 120.656 120.400 -0.139 0.000 2.149 22 D HA -0.190 nan 4.640 nan 0.000 0.201 22 D C 2.348 178.581 176.300 -0.112 0.000 0.972 22 D CA 3.183 57.137 54.000 -0.078 0.000 0.835 22 D CB -0.095 40.704 40.800 -0.001 0.000 0.966 22 D HN -0.116 8.055 8.370 -0.161 0.102 0.476 23 L N 0.109 121.184 121.223 -0.246 0.000 2.027 23 L HA -0.287 nan 4.340 nan 0.000 0.206 23 L C 1.488 178.265 176.870 -0.156 0.000 1.074 23 L CA 2.958 57.657 54.840 -0.235 0.000 0.745 23 L CB -0.192 41.582 42.059 -0.475 0.000 0.898 23 L HN 0.019 8.018 8.230 -0.385 0.000 0.433 24 R N -1.727 118.668 120.500 -0.176 0.000 2.081 24 R HA -0.461 nan 4.340 nan 0.000 0.235 24 R C 2.465 178.731 176.300 -0.058 0.000 1.131 24 R CA 4.331 60.367 56.100 -0.107 0.000 0.960 24 R CB -0.540 29.694 30.300 -0.109 0.000 0.856 24 R HN 0.174 8.300 8.270 -0.240 0.000 0.436 25 N N -1.095 117.571 118.700 -0.057 0.000 2.289 25 N HA -0.269 nan 4.740 nan 0.000 0.184 25 N C 1.446 176.947 175.510 -0.014 0.000 1.016 25 N CA 2.411 55.444 53.050 -0.028 0.000 0.872 25 N CB -0.128 38.344 38.487 -0.025 0.000 0.973 25 N HN -0.344 7.988 8.380 -0.080 0.000 0.433 26 E N -0.754 119.436 120.200 -0.017 0.000 2.140 26 E HA -0.037 nan 4.350 nan 0.000 0.191 26 E C 0.299 176.903 176.600 0.006 0.000 0.973 26 E CA 1.278 57.678 56.400 0.001 0.000 0.829 26 E CB -0.093 29.613 29.700 0.011 0.000 0.781 26 E HN -0.510 7.691 8.360 -0.036 0.138 0.466 27 A N -1.582 121.238 122.820 0.000 0.000 1.872 27 A HA -0.104 nan 4.320 nan 0.000 0.214 27 A C 0.563 178.162 177.584 0.025 0.000 1.187 27 A CA 1.465 53.512 52.037 0.017 0.000 0.614 27 A CB 0.304 19.313 19.000 0.014 0.000 0.826 27 A HN -0.081 8.059 8.150 -0.018 0.000 0.442 28 K N -0.476 119.937 120.400 0.022 0.000 2.455 28 K HA -0.221 nan 4.320 nan 0.000 0.269 28 K C -0.482 176.135 176.600 0.028 0.000 0.972 28 K CA 0.191 56.499 56.287 0.035 0.000 0.938 28 K CB 0.111 32.628 32.500 0.027 0.000 0.931 28 K HN -0.351 7.904 8.250 0.008 0.000 0.507 29 D N 2.357 122.780 120.400 0.039 0.000 2.339 29 D HA 0.087 nan 4.640 nan 0.000 0.245 29 D C -0.858 175.455 176.300 0.022 0.000 1.115 29 D CA -2.094 51.922 54.000 0.028 0.000 0.917 29 D CB 0.858 41.688 40.800 0.049 0.000 1.192 29 D HN -0.170 8.235 8.370 0.058 0.000 0.428 30 P HA -0.010 nan 4.420 nan 0.000 0.222 30 P C -0.626 176.681 177.300 0.011 0.000 1.147 30 P CA 1.588 64.694 63.100 0.009 0.000 0.790 30 P CB 0.372 32.074 31.700 0.004 0.000 0.780 31 S N -5.371 110.338 115.700 0.016 0.000 2.653 31 S HA 0.035 nan 4.470 nan 0.000 0.259 31 S C 0.098 174.710 174.600 0.021 0.000 1.076 31 S CA -0.432 57.777 58.200 0.014 0.000 1.051 31 S CB 1.880 65.085 63.200 0.009 0.000 0.994 31 S HN -0.316 8.284 8.310 0.021 -0.277 0.552 32 L N 4.482 125.728 121.223 0.039 0.000 2.513 32 L HA -0.115 nan 4.340 nan 0.000 0.272 32 L C -1.489 175.408 176.870 0.045 0.000 1.187 32 L CA 1.578 56.451 54.840 0.055 0.000 0.895 32 L CB 0.043 42.164 42.059 0.103 0.000 1.147 32 L HN -0.451 8.112 8.230 0.042 -0.308 0.483 33 K N 1.634 122.050 120.400 0.026 0.000 2.639 33 K HA 0.557 nan 4.320 nan 0.000 0.279 33 K C -1.820 174.772 176.600 -0.014 0.000 0.976 33 K CA -0.834 55.465 56.287 0.019 0.000 0.861 33 K CB 3.865 36.374 32.500 0.015 0.000 1.436 33 K HN -0.096 8.163 8.250 0.015 0.000 0.400 34 c N 0.636 119.241 118.600 0.008 0.000 2.431 34 c HA 0.323 nan 4.570 nan 0.000 0.321 34 c C -0.159 173.985 174.090 0.091 0.000 1.202 34 c CA -0.156 56.156 56.329 -0.028 0.000 1.398 34 c CB 1.004 43.532 42.510 0.030 0.000 2.047 34 c HN 0.333 8.589 8.230 0.044 0.000 0.465 35 Y N 1.912 122.188 120.300 -0.041 0.000 3.389 35 Y HA -0.510 nan 4.550 nan 0.000 0.213 35 Y C 0.514 176.410 175.900 -0.008 0.000 1.272 35 Y CA 0.882 58.967 58.100 -0.024 0.000 1.444 35 Y CB -2.987 35.459 38.460 -0.023 0.000 1.445 35 Y HN 1.183 9.003 8.280 -0.436 0.198 0.583 36 G N -3.373 105.460 108.800 0.055 0.000 2.168 36 G HA2 -0.489 nan 3.960 nan 0.000 0.263 36 G HA3 -0.489 nan 3.960 nan 0.000 0.263 36 G C -0.393 174.543 174.900 0.059 0.000 0.977 36 G CA 0.316 45.445 45.100 0.048 0.000 0.659 36 G HN 0.365 8.518 8.290 -0.014 0.129 0.533 37 I N 1.642 122.257 120.570 0.076 0.000 2.321 37 I HA 0.211 nan 4.170 nan 0.000 0.291 37 I C -1.929 174.222 176.117 0.057 0.000 0.998 37 I CA -3.211 58.132 61.300 0.071 0.000 1.227 37 I CB 1.044 39.097 38.000 0.088 0.000 1.368 37 I HN -0.489 7.591 8.210 0.092 0.185 0.466 38 P HA 0.070 nan 4.420 nan 0.000 0.268 38 P C -1.857 175.481 177.300 0.063 0.000 1.205 38 P CA -0.326 62.801 63.100 0.046 0.000 0.771 38 P CB 0.424 32.144 31.700 0.035 0.000 0.858 39 M N 1.981 121.622 119.600 0.070 0.000 2.578 39 M HA 0.693 nan 4.480 nan 0.000 0.321 39 M C -1.458 174.913 176.300 0.118 0.000 1.182 39 M CA -1.626 53.728 55.300 0.089 0.000 0.965 39 M CB 3.918 36.563 32.600 0.075 0.000 1.694 39 M HN 0.431 8.666 8.290 0.062 0.093 0.461 40 L N 3.799 125.116 121.223 0.156 0.000 2.473 40 L HA 0.139 nan 4.340 nan 0.000 0.268 40 L C -1.592 175.379 176.870 0.168 0.000 1.215 40 L CA -1.149 53.787 54.840 0.161 0.000 0.823 40 L CB -1.541 40.646 42.059 0.213 0.000 1.099 40 L HN 0.260 8.586 8.230 0.159 0.000 0.483 41 P HA 0.021 nan 4.420 nan 0.000 0.276 41 P C -1.811 175.284 177.300 -0.342 0.000 1.261 41 P CA -0.944 62.126 63.100 -0.049 0.000 0.800 41 P CB 0.813 32.470 31.700 -0.072 0.000 1.066 42 N N -1.035 117.317 118.700 -0.579 0.000 2.416 42 N HA -0.200 nan 4.740 nan 0.000 0.246 42 N C 1.943 177.145 175.510 -0.513 0.000 1.260 42 N CA 0.868 53.320 53.050 -0.996 0.000 0.897 42 N CB 1.637 39.774 38.487 -0.583 0.000 1.110 42 N HN 0.181 8.366 8.380 -0.326 0.000 0.439 43 T N 4.132 118.418 114.554 -0.445 0.000 2.822 43 T HA -0.254 nan 4.350 nan 0.000 0.270 43 T C 1.124 175.700 174.700 -0.207 0.000 1.064 43 T CA 3.357 65.303 62.100 -0.256 0.000 1.131 43 T CB -0.159 68.601 68.868 -0.180 0.000 0.858 43 T HN 0.464 8.375 8.240 -0.548 0.000 0.483 44 N N -2.005 116.579 118.700 -0.194 0.000 2.276 44 N HA 0.101 nan 4.740 nan 0.000 0.212 44 N C 0.235 175.664 175.510 -0.135 0.000 1.127 44 N CA -0.787 52.177 53.050 -0.144 0.000 0.834 44 N CB 0.010 38.435 38.487 -0.104 0.000 1.014 44 N HN -0.443 8.074 8.380 -0.223 -0.271 0.491 45 T N 3.648 118.107 114.554 -0.159 0.000 2.817 45 T HA 0.007 nan 4.350 nan 0.000 0.293 45 T C -1.056 173.565 174.700 -0.131 0.000 0.964 45 T CA 1.253 63.278 62.100 -0.125 0.000 1.085 45 T CB 0.351 69.147 68.868 -0.120 0.000 0.921 45 T HN -0.399 7.657 8.240 -0.197 0.067 0.502 46 N N 4.589 123.230 118.700 -0.099 0.000 2.443 46 N HA 0.385 nan 4.740 nan 0.000 0.295 46 N C -1.117 174.353 175.510 -0.067 0.000 1.076 46 N CA -2.481 50.510 53.050 -0.097 0.000 0.919 46 N CB 1.095 39.541 38.487 -0.070 0.000 1.176 46 N HN 0.162 8.494 8.380 -0.079 0.000 0.487 47 P HA 0.180 nan 4.420 nan 0.000 0.274 47 P C -0.383 176.802 177.300 -0.192 0.000 1.237 47 P CA -0.623 62.424 63.100 -0.089 0.000 0.793 47 P CB 1.038 32.727 31.700 -0.018 0.000 0.977 48 K N -1.265 118.892 120.400 -0.406 0.000 2.400 48 K HA 0.021 nan 4.320 nan 0.000 0.194 48 K C -0.406 175.722 176.600 -0.787 0.000 1.033 48 K CA 1.453 57.322 56.287 -0.698 0.000 1.021 48 K CB 0.970 32.839 32.500 -1.052 0.000 0.808 48 K HN 0.519 8.532 8.250 -0.394 0.000 0.505 49 Y N -4.517 115.794 120.300 0.019 0.000 2.665 49 Y HA 0.639 nan 4.550 nan 0.000 0.336 49 Y C -1.901 174.023 175.900 0.040 0.000 1.085 49 Y CA -1.821 56.300 58.100 0.036 0.000 1.096 49 Y CB 2.711 41.195 38.460 0.040 0.000 1.301 49 Y HN -0.814 7.275 8.280 -0.230 0.054 0.493 50 V N -1.133 118.924 119.914 0.238 0.000 2.817 50 V HA 0.510 nan 4.120 nan 0.000 0.303 50 V C -2.404 173.785 176.094 0.158 0.000 1.151 50 V CA -1.057 61.336 62.300 0.154 0.000 0.929 50 V CB 3.774 35.660 31.823 0.105 0.000 1.030 50 V HN 0.197 8.560 8.190 0.289 0.000 0.427 51 L N 8.262 129.569 121.223 0.140 0.000 2.344 51 L HA 0.856 nan 4.340 nan 0.000 0.272 51 L C -1.350 175.617 176.870 0.162 0.000 1.035 51 L CA -1.976 52.948 54.840 0.141 0.000 0.807 51 L CB 2.286 44.417 42.059 0.120 0.000 1.237 51 L HN 0.569 8.876 8.230 0.129 0.000 0.442 52 V N 2.485 122.508 119.914 0.181 0.000 2.419 52 V HA 0.232 nan 4.120 nan 0.000 0.287 52 V C -1.967 174.235 176.094 0.181 0.000 1.017 52 V CA -1.000 61.438 62.300 0.230 0.000 0.844 52 V CB 1.588 33.584 31.823 0.288 0.000 1.011 52 V HN 0.649 8.941 8.190 0.170 0.000 0.429 53 E N 8.235 128.528 120.200 0.154 0.000 2.044 53 E HA 0.441 nan 4.350 nan 0.000 0.282 53 E C -1.239 175.406 176.600 0.074 0.000 1.031 53 E CA -1.539 54.926 56.400 0.109 0.000 0.824 53 E CB 1.283 31.037 29.700 0.091 0.000 1.076 53 E HN 0.401 8.762 8.360 0.169 0.101 0.395 54 L N 7.471 128.735 121.223 0.068 0.000 2.282 54 L HA 0.195 nan 4.340 nan 0.000 0.287 54 L C -1.087 175.775 176.870 -0.014 0.000 1.075 54 L CA -0.954 53.906 54.840 0.034 0.000 0.839 54 L CB -0.515 41.595 42.059 0.085 0.000 1.219 54 L HN 0.756 9.041 8.230 0.091 0.000 0.434 55 Q N 4.612 124.372 119.800 -0.067 0.000 2.406 55 Q HA 0.243 nan 4.340 nan 0.000 0.242 55 Q C -0.020 175.916 176.000 -0.106 0.000 1.036 55 Q CA -0.856 54.900 55.803 -0.077 0.000 0.904 55 Q CB -0.021 28.669 28.738 -0.079 0.000 1.244 55 Q HN 0.666 8.876 8.270 -0.100 0.000 0.478 56 G N 2.884 111.636 108.800 -0.080 0.000 2.557 56 G HA2 0.310 nan 3.960 nan 0.000 0.292 56 G HA3 0.310 nan 3.960 nan 0.000 0.292 56 G C -1.173 173.683 174.900 -0.073 0.000 1.237 56 G CA -1.464 43.587 45.100 -0.083 0.000 0.978 56 G HN 0.276 8.527 8.290 -0.065 0.000 0.498 57 S N 1.603 117.262 115.700 -0.068 0.000 2.589 57 S HA -0.079 nan 4.470 nan 0.000 0.265 57 S C 0.338 174.910 174.600 -0.047 0.000 1.342 57 S CA 1.338 59.505 58.200 -0.055 0.000 1.005 57 S CB 0.639 63.809 63.200 -0.051 0.000 0.909 57 S HN 0.160 8.939 8.310 -0.071 -0.512 0.555 58 N N -0.785 117.892 118.700 -0.037 0.000 2.740 58 N HA -0.295 nan 4.740 nan 0.000 0.248 58 N C -0.783 174.710 175.510 -0.029 0.000 1.062 58 N CA 0.934 53.966 53.050 -0.031 0.000 0.704 58 N CB -1.485 36.983 38.487 -0.030 0.000 0.968 58 N HN 0.386 8.744 8.380 -0.036 0.000 0.547 59 K N -8.095 112.287 120.400 -0.029 0.000 3.020 59 K HA -0.410 nan 4.320 nan 0.000 0.266 59 K C -1.134 175.452 176.600 -0.023 0.000 1.067 59 K CA 1.309 57.583 56.287 -0.023 0.000 0.780 59 K CB -1.495 30.996 32.500 -0.016 0.000 1.220 59 K HN 0.371 8.602 8.250 -0.032 0.000 0.483 60 K N -0.295 120.083 120.400 -0.036 0.000 2.253 60 K HA 0.304 nan 4.320 nan 0.000 0.277 60 K C -1.065 175.503 176.600 -0.053 0.000 1.053 60 K CA -1.592 54.667 56.287 -0.046 0.000 0.892 60 K CB 0.409 32.868 32.500 -0.068 0.000 1.102 60 K HN -0.690 7.501 8.250 -0.043 0.033 0.469 61 T N 5.684 120.216 114.554 -0.036 0.000 2.893 61 T HA 0.698 nan 4.350 nan 0.000 0.291 61 T C -1.787 172.900 174.700 -0.022 0.000 1.028 61 T CA -0.596 61.490 62.100 -0.024 0.000 0.995 61 T CB 2.678 71.549 68.868 0.004 0.000 1.051 61 T HN -0.115 8.113 8.240 -0.019 0.000 0.470 62 I N 2.660 123.223 120.570 -0.013 0.000 2.569 62 I HA 0.444 nan 4.170 nan 0.000 0.290 62 I C -1.931 174.247 176.117 0.103 0.000 1.088 62 I CA -0.793 60.514 61.300 0.013 0.000 1.047 62 I CB 4.246 42.150 38.000 -0.160 0.000 1.237 62 I HN 0.266 8.475 8.210 -0.002 0.000 0.421 63 T N 8.033 122.684 114.554 0.163 0.000 2.779 63 T HA 0.639 nan 4.350 nan 0.000 0.280 63 T C -1.247 173.588 174.700 0.225 0.000 0.987 63 T CA -0.615 61.588 62.100 0.171 0.000 0.966 63 T CB 0.855 69.808 68.868 0.141 0.000 0.933 63 T HN 0.793 9.041 8.240 0.192 0.108 0.442 64 L N 6.080 127.427 121.223 0.207 0.000 2.312 64 L HA 0.727 nan 4.340 nan 0.000 0.281 64 L C -1.694 175.283 176.870 0.178 0.000 1.070 64 L CA -1.106 53.864 54.840 0.216 0.000 0.805 64 L CB 1.674 43.845 42.059 0.188 0.000 1.174 64 L HN 1.083 9.322 8.230 0.187 0.103 0.434 65 M N 4.979 124.677 119.600 0.164 0.000 2.149 65 M HA 0.608 nan 4.480 nan 0.000 0.342 65 M C -2.115 174.278 176.300 0.154 0.000 1.068 65 M CA -0.839 54.532 55.300 0.119 0.000 0.991 65 M CB 1.795 34.414 32.600 0.031 0.000 1.596 65 M HN 0.615 9.017 8.290 0.187 0.000 0.439 66 L N 5.200 126.531 121.223 0.179 0.000 2.365 66 L HA 0.725 nan 4.340 nan 0.000 0.273 66 L C -2.050 174.990 176.870 0.283 0.000 1.000 66 L CA -1.393 53.572 54.840 0.209 0.000 0.819 66 L CB 2.359 44.517 42.059 0.164 0.000 1.284 66 L HN 0.789 9.126 8.230 0.178 0.000 0.418 67 R N 1.990 122.668 120.500 0.298 0.000 2.267 67 R HA 0.186 nan 4.340 nan 0.000 0.319 67 R C 0.701 177.101 176.300 0.166 0.000 1.067 67 R CA 0.108 56.390 56.100 0.304 0.000 0.936 67 R CB 0.866 31.316 30.300 0.250 0.000 1.006 67 R HN 0.137 8.571 8.270 0.273 0.000 0.452 68 R N 8.673 129.220 120.500 0.078 0.000 2.105 68 R HA -0.388 nan 4.340 nan 0.000 0.239 68 R C 1.468 177.806 176.300 0.064 0.000 1.135 68 R CA 3.178 59.308 56.100 0.050 0.000 0.967 68 R CB -0.362 29.930 30.300 -0.014 0.000 0.861 68 R HN 0.842 9.019 8.270 0.028 0.110 0.442 69 N N -2.179 116.532 118.700 0.017 0.000 2.137 69 N HA -0.275 nan 4.740 nan 0.000 0.190 69 N C -0.160 175.436 175.510 0.142 0.000 1.017 69 N CA 3.051 56.113 53.050 0.021 0.000 0.859 69 N CB 0.447 38.891 38.487 -0.072 0.000 1.002 69 N HN 0.323 8.686 8.380 -0.028 0.000 0.428 70 N N -4.269 114.540 118.700 0.181 0.000 2.118 70 N HA 0.061 nan 4.740 nan 0.000 0.226 70 N C -0.030 175.784 175.510 0.507 0.000 1.305 70 N CA -1.107 52.164 53.050 0.369 0.000 0.890 70 N CB 1.121 39.637 38.487 0.048 0.000 1.118 70 N HN -0.796 7.665 8.380 0.134 0.000 0.511 71 L N -3.330 118.078 121.223 0.308 0.000 4.429 71 L HA -0.593 nan 4.340 nan 0.000 0.422 71 L C -1.450 175.568 176.870 0.247 0.000 1.149 71 L CA 1.413 56.371 54.840 0.197 0.000 0.972 71 L CB -2.093 39.973 42.059 0.013 0.000 2.059 71 L HN 0.169 8.544 8.230 0.240 0.000 0.870 72 Y N -2.344 117.991 120.300 0.058 0.000 2.346 72 Y HA -0.174 nan 4.550 nan 0.000 0.330 72 Y C 0.119 176.072 175.900 0.087 0.000 1.178 72 Y CA -0.128 57.994 58.100 0.037 0.000 1.331 72 Y CB 1.096 39.578 38.460 0.036 0.000 1.253 72 Y HN -0.745 8.073 8.280 0.537 -0.216 0.529 73 V N 3.896 123.935 119.914 0.208 0.000 2.455 73 V HA -0.055 nan 4.120 nan 0.000 0.273 73 V C -0.431 175.909 176.094 0.410 0.000 1.045 73 V CA 0.400 62.866 62.300 0.276 0.000 0.976 73 V CB -0.548 31.445 31.823 0.285 0.000 0.993 73 V HN 0.478 8.717 8.190 0.082 0.000 0.475 74 M N 6.166 125.969 119.600 0.338 0.000 2.501 74 M HA 0.147 nan 4.480 nan 0.000 0.261 74 M C -0.310 176.180 176.300 0.317 0.000 1.129 74 M CA 1.735 57.237 55.300 0.336 0.000 1.126 74 M CB 1.379 34.073 32.600 0.156 0.000 1.359 74 M HN 0.793 9.237 8.290 0.256 0.000 0.471 75 G N -5.988 102.926 108.800 0.189 0.000 2.327 75 G HA2 0.206 nan 3.960 nan 0.000 0.291 75 G HA3 0.206 nan 3.960 nan 0.000 0.291 75 G C -3.198 171.766 174.900 0.107 0.000 1.290 75 G CA 0.411 45.492 45.100 -0.032 0.000 0.857 75 G HN -0.869 7.559 8.290 0.231 0.000 0.520 76 Y N -5.083 115.220 120.300 0.005 0.000 2.655 76 Y HA 0.939 nan 4.550 nan 0.000 0.336 76 Y C -2.823 173.165 175.900 0.147 0.000 1.154 76 Y CA -2.615 55.520 58.100 0.058 0.000 1.055 76 Y CB 3.310 41.797 38.460 0.044 0.000 1.295 76 Y HN 0.206 8.238 8.280 -0.415 0.000 0.465 77 S N -1.097 114.784 115.700 0.303 0.000 2.599 77 S HA 0.785 nan 4.470 nan 0.000 0.294 77 S C -1.684 173.089 174.600 0.287 0.000 1.094 77 S CA -1.937 56.425 58.200 0.268 0.000 0.931 77 S CB 2.760 66.075 63.200 0.192 0.000 1.093 77 S HN 0.712 9.122 8.310 0.343 0.106 0.488 78 D N -1.825 118.727 120.400 0.253 0.000 2.857 78 D HA 0.486 nan 4.640 nan 0.000 0.227 78 D C -2.967 173.449 176.300 0.194 0.000 1.192 78 D CA -2.198 51.918 54.000 0.193 0.000 0.857 78 D CB 1.971 42.880 40.800 0.181 0.000 1.645 78 D HN 0.213 8.732 8.370 0.248 0.000 0.482 79 P HA 0.154 nan 4.420 nan 0.000 0.267 79 P C -2.180 175.262 177.300 0.237 0.000 1.209 79 P CA 0.582 63.773 63.100 0.152 0.000 0.763 79 P CB 0.118 31.872 31.700 0.090 0.000 0.816 80 F N 5.169 125.144 119.950 0.040 0.000 2.563 80 F HA 0.273 nan 4.527 nan 0.000 0.316 80 F C -1.208 174.603 175.800 0.018 0.000 1.076 80 F CA -2.324 55.697 58.000 0.034 0.000 0.921 80 F CB 3.820 42.840 39.000 0.033 0.000 1.209 80 F HN 0.341 8.685 8.300 0.255 0.109 0.462 81 E N 2.392 122.077 120.200 -0.857 0.000 3.500 81 E HA -0.569 nan 4.350 nan 0.000 0.337 81 E C 0.094 176.531 176.600 -0.271 0.000 1.533 81 E CA 1.711 57.707 56.400 -0.673 0.000 1.949 81 E CB -0.728 28.511 29.700 -0.768 0.000 1.853 81 E HN 0.446 8.110 8.360 -1.159 0.000 0.459 82 T N 1.910 116.347 114.554 -0.196 0.000 2.413 82 T HA -0.243 nan 4.350 nan 0.000 0.244 82 T C -0.132 174.533 174.700 -0.058 0.000 1.300 82 T CA 2.257 64.296 62.100 -0.101 0.000 1.251 82 T CB -0.047 68.777 68.868 -0.072 0.000 0.865 82 T HN 0.338 8.447 8.240 -0.219 0.000 0.395 83 N N -0.670 118.012 118.700 -0.030 0.000 2.536 83 N HA 0.141 nan 4.740 nan 0.000 0.286 83 N C -1.859 173.669 175.510 0.029 0.000 1.577 83 N CA -1.145 51.906 53.050 0.002 0.000 0.883 83 N CB 0.267 38.755 38.487 0.002 0.000 1.390 83 N HN -0.163 8.198 8.380 -0.031 0.000 0.491 84 K N -0.107 120.320 120.400 0.045 0.000 2.090 84 K HA 0.399 nan 4.320 nan 0.000 0.249 84 K C -1.546 175.140 176.600 0.143 0.000 0.995 84 K CA -1.145 55.202 56.287 0.099 0.000 0.914 84 K CB 2.301 34.882 32.500 0.136 0.000 1.057 84 K HN -0.216 8.043 8.250 0.014 0.000 0.462 85 c N 1.779 120.466 118.600 0.146 0.000 2.291 85 c HA 0.479 nan 4.570 nan 0.000 0.322 85 c C -1.576 172.601 174.090 0.146 0.000 1.205 85 c CA -2.199 54.221 56.329 0.152 0.000 1.495 85 c CB -0.120 42.469 42.510 0.131 0.000 2.127 85 c HN 0.254 8.564 8.230 0.134 0.000 0.452 86 R N 9.959 130.521 120.500 0.104 0.000 2.202 86 R HA 0.568 nan 4.340 nan 0.000 0.334 86 R C -1.780 174.433 176.300 -0.145 0.000 1.036 86 R CA -1.198 54.818 56.100 -0.140 0.000 0.878 86 R CB 1.874 31.975 30.300 -0.332 0.000 1.067 86 R HN 0.405 8.775 8.270 0.166 0.000 0.457 87 Y N 4.702 124.852 120.300 -0.249 0.000 2.342 87 Y HA 0.633 nan 4.550 nan 0.000 0.334 87 Y C -1.848 173.785 175.900 -0.445 0.000 1.067 87 Y CA -2.898 55.072 58.100 -0.216 0.000 1.128 87 Y CB 1.872 40.250 38.460 -0.137 0.000 1.200 87 Y HN 0.820 8.724 8.280 -0.627 0.000 0.464 88 H N 2.262 121.105 119.070 -0.378 0.000 2.708 88 H HA 0.343 nan 4.556 nan 0.000 0.320 88 H C -1.363 173.730 175.328 -0.391 0.000 0.991 88 H CA -1.630 54.098 56.048 -0.535 0.000 1.243 88 H CB 1.836 30.992 29.762 -1.010 0.000 1.446 88 H HN 0.790 9.039 8.280 -0.052 0.000 0.502 89 I N 1.922 122.418 120.570 -0.123 0.000 2.385 89 I HA 0.218 nan 4.170 nan 0.000 0.294 89 I C -0.691 175.373 176.117 -0.088 0.000 0.988 89 I CA -1.362 59.901 61.300 -0.062 0.000 1.265 89 I CB 1.453 39.471 38.000 0.030 0.000 1.388 89 I HN 0.563 8.695 8.210 -0.129 0.000 0.480 90 F N 5.739 125.673 119.950 -0.027 0.000 2.518 90 F HA -0.185 nan 4.527 nan 0.000 0.359 90 F C 1.118 176.898 175.800 -0.034 0.000 1.118 90 F CA 1.411 59.385 58.000 -0.044 0.000 1.287 90 F CB 0.185 39.194 39.000 0.016 0.000 1.132 90 F HN 0.149 8.522 8.300 0.120 0.000 0.587 91 N N 3.185 122.020 118.700 0.226 0.000 2.258 91 N HA -0.316 nan 4.740 nan 0.000 0.187 91 N C -0.278 175.304 175.510 0.119 0.000 1.012 91 N CA 2.550 55.676 53.050 0.127 0.000 0.870 91 N CB 0.291 38.855 38.487 0.130 0.000 0.977 91 N HN 0.020 8.567 8.380 0.278 0.000 0.434 92 D N -4.690 115.792 120.400 0.136 0.000 2.325 92 D HA -0.045 nan 4.640 nan 0.000 0.225 92 D C -0.046 176.306 176.300 0.087 0.000 1.096 92 D CA -0.782 53.269 54.000 0.084 0.000 0.844 92 D CB -0.509 40.314 40.800 0.038 0.000 0.925 92 D HN 0.063 8.505 8.370 0.190 0.041 0.513 93 I N 2.270 122.907 120.570 0.111 0.000 2.353 93 I HA 0.162 nan 4.170 nan 0.000 0.293 93 I C -0.512 175.642 176.117 0.062 0.000 0.992 93 I CA -0.678 60.677 61.300 0.091 0.000 1.268 93 I CB -0.227 37.835 38.000 0.104 0.000 1.387 93 I HN -0.290 7.934 8.210 0.134 0.067 0.478 94 S N 6.145 121.874 115.700 0.048 0.000 2.709 94 S HA 0.313 nan 4.470 nan 0.000 0.302 94 S C -0.351 174.267 174.600 0.030 0.000 1.127 94 S CA -1.507 56.715 58.200 0.036 0.000 0.905 94 S CB 2.789 66.008 63.200 0.031 0.000 1.151 94 S HN 0.182 8.522 8.310 0.050 0.000 0.510 95 G N 0.451 109.265 108.800 0.023 0.000 2.594 95 G HA2 -0.329 nan 3.960 nan 0.000 0.297 95 G HA3 -0.329 nan 3.960 nan 0.000 0.297 95 G C 1.079 175.989 174.900 0.017 0.000 1.273 95 G CA 1.373 46.484 45.100 0.019 0.000 0.974 95 G HN 0.017 8.320 8.290 0.021 0.000 0.552 96 T N -2.051 112.515 114.554 0.020 0.000 2.929 96 T HA -0.283 nan 4.350 nan 0.000 0.271 96 T C 1.948 176.664 174.700 0.026 0.000 1.085 96 T CA 2.828 64.940 62.100 0.020 0.000 1.125 96 T CB -0.336 68.547 68.868 0.026 0.000 0.874 96 T HN 0.114 8.367 8.240 0.021 0.000 0.494 97 E N 1.162 121.387 120.200 0.042 0.000 2.265 97 E HA -0.327 nan 4.350 nan 0.000 0.196 97 E C 2.219 178.810 176.600 -0.015 0.000 0.996 97 E CA 2.670 59.098 56.400 0.046 0.000 0.832 97 E CB -0.450 29.299 29.700 0.082 0.000 0.756 97 E HN -0.337 8.017 8.360 0.044 0.032 0.491 98 R N -1.682 118.813 120.500 -0.007 0.000 2.073 98 R HA -0.268 nan 4.340 nan 0.000 0.229 98 R C 2.351 178.612 176.300 -0.065 0.000 1.120 98 R CA 3.627 59.715 56.100 -0.020 0.000 0.967 98 R CB 0.006 30.308 30.300 0.004 0.000 0.862 98 R HN -0.379 7.743 8.270 0.008 0.153 0.436 99 Q N -1.165 118.598 119.800 -0.061 0.000 2.311 99 Q HA -0.180 nan 4.340 nan 0.000 0.203 99 Q C 1.842 177.766 176.000 -0.127 0.000 0.954 99 Q CA 2.660 58.405 55.803 -0.096 0.000 0.885 99 Q CB -0.922 27.780 28.738 -0.059 0.000 0.963 99 Q HN -0.347 7.903 8.270 -0.034 0.000 0.471 100 D N 0.568 120.906 120.400 -0.104 0.000 2.144 100 D HA -0.209 nan 4.640 nan 0.000 0.200 100 D C 2.410 178.558 176.300 -0.254 0.000 0.978 100 D CA 3.499 57.416 54.000 -0.139 0.000 0.833 100 D CB -0.138 40.600 40.800 -0.103 0.000 0.961 100 D HN -0.323 7.876 8.370 -0.070 0.129 0.470 101 V N -0.422 119.343 119.914 -0.249 0.000 2.427 101 V HA -0.350 nan 4.120 nan 0.000 0.248 101 V C 1.895 177.829 176.094 -0.267 0.000 1.051 101 V CA 3.992 66.150 62.300 -0.237 0.000 1.048 101 V CB -0.503 31.239 31.823 -0.135 0.000 0.666 101 V HN -0.396 7.679 8.190 -0.191 0.000 0.456 102 E N -0.954 119.014 120.200 -0.386 0.000 2.031 102 E HA -0.367 nan 4.350 nan 0.000 0.193 102 E C 2.077 178.390 176.600 -0.479 0.000 0.994 102 E CA 3.490 59.433 56.400 -0.761 0.000 0.800 102 E CB 0.135 29.347 29.700 -0.813 0.000 0.752 102 E HN -0.492 7.687 8.360 -0.301 0.000 0.447 103 T N -5.516 108.865 114.554 -0.288 0.000 2.995 103 T HA -0.015 nan 4.350 nan 0.000 0.269 103 T C 1.741 176.372 174.700 -0.114 0.000 1.091 103 T CA 2.628 64.626 62.100 -0.171 0.000 1.128 103 T CB -0.413 68.390 68.868 -0.110 0.000 0.891 103 T HN 0.019 8.102 8.240 -0.262 0.000 0.492 104 T N 2.190 116.668 114.554 -0.127 0.000 2.852 104 T HA -0.024 nan 4.350 nan 0.000 0.256 104 T C 1.101 175.772 174.700 -0.050 0.000 1.038 104 T CA 2.272 64.327 62.100 -0.074 0.000 1.141 104 T CB -0.001 68.798 68.868 -0.115 0.000 0.869 104 T HN -0.210 7.895 8.240 -0.177 0.030 0.439 105 L N -0.874 120.305 121.223 -0.073 0.000 2.056 105 L HA -0.150 nan 4.340 nan 0.000 0.207 105 L C -0.012 176.864 176.870 0.010 0.000 1.078 105 L CA 2.771 57.606 54.840 -0.009 0.000 0.749 105 L CB 1.032 43.101 42.059 0.017 0.000 0.901 105 L HN -0.493 7.660 8.230 -0.128 0.000 0.433 106 c N -1.205 117.373 118.600 -0.038 0.000 2.621 106 c HA 0.358 nan 4.570 nan 0.000 0.272 106 c C -1.996 172.071 174.090 -0.038 0.000 1.119 106 c CA -2.509 53.817 56.329 -0.005 0.000 1.593 106 c CB -1.869 40.668 42.510 0.046 0.000 1.749 106 c HN -0.388 7.772 8.230 -0.116 0.000 0.420 107 P HA -0.184 nan 4.420 nan 0.000 0.218 107 P C -0.814 176.481 177.300 -0.010 0.000 1.148 107 P CA 1.159 64.249 63.100 -0.016 0.000 0.822 107 P CB 0.291 31.992 31.700 0.002 0.000 0.784 108 N N -2.228 116.475 118.700 0.005 0.000 2.402 108 N HA -0.027 nan 4.740 nan 0.000 0.252 108 N C 0.330 175.847 175.510 0.012 0.000 1.118 108 N CA -1.016 52.041 53.050 0.012 0.000 0.945 108 N CB -0.134 38.367 38.487 0.023 0.000 1.147 108 N HN -0.540 7.821 8.380 0.013 0.028 0.495 109 A N 7.256 130.078 122.820 0.003 0.000 2.014 109 A HA -0.120 nan 4.320 nan 0.000 0.218 109 A C 0.880 178.476 177.584 0.021 0.000 1.163 109 A CA 2.142 54.181 52.037 0.004 0.000 0.652 109 A CB -0.228 18.768 19.000 -0.006 0.000 0.808 109 A HN 0.618 8.768 8.150 -0.001 0.000 0.449 110 N N -2.027 116.685 118.700 0.020 0.000 2.396 110 N HA -0.142 nan 4.740 nan 0.000 0.180 110 N C 0.852 176.381 175.510 0.031 0.000 1.028 110 N CA 1.860 54.923 53.050 0.022 0.000 0.893 110 N CB 0.720 39.217 38.487 0.016 0.000 0.967 110 N HN -0.099 8.464 8.380 0.016 -0.174 0.440 111 S N -3.462 112.263 115.700 0.041 0.000 2.701 111 S HA 0.228 nan 4.470 nan 0.000 0.242 111 S C -0.745 173.903 174.600 0.080 0.000 1.025 111 S CA -0.675 57.556 58.200 0.052 0.000 1.016 111 S CB 1.887 65.114 63.200 0.044 0.000 0.977 111 S HN -0.641 7.765 8.310 0.039 -0.073 0.546 112 R N 0.313 120.872 120.500 0.099 0.000 2.500 112 R HA 0.509 nan 4.340 nan 0.000 0.275 112 R C -1.720 174.676 176.300 0.161 0.000 1.051 112 R CA -0.585 55.616 56.100 0.168 0.000 1.088 112 R CB 1.691 32.124 30.300 0.221 0.000 1.063 112 R HN -0.693 7.625 8.270 0.081 0.000 0.511 113 V N 1.673 121.641 119.914 0.091 0.000 2.888 113 V HA 0.429 nan 4.120 nan 0.000 0.309 113 V C -2.105 173.639 176.094 -0.585 0.000 1.114 113 V CA -1.844 60.391 62.300 -0.109 0.000 0.940 113 V CB 4.129 35.934 31.823 -0.030 0.000 1.021 113 V HN 0.869 9.028 8.190 0.109 0.096 0.426 114 S N 5.576 120.849 115.700 -0.713 0.000 2.578 114 S HA 0.706 nan 4.470 nan 0.000 0.283 114 S C -0.974 173.182 174.600 -0.741 0.000 1.195 114 S CA -0.346 57.201 58.200 -1.088 0.000 1.050 114 S CB 0.847 63.605 63.200 -0.737 0.000 1.012 114 S HN 0.199 8.270 8.310 -0.400 0.000 0.511 115 K N 5.613 125.513 120.400 -0.834 0.000 2.793 115 K HA 0.145 nan 4.320 nan 0.000 0.269 115 K C -1.818 174.470 176.600 -0.521 0.000 1.124 115 K CA -0.028 55.867 56.287 -0.653 0.000 1.074 115 K CB 2.344 34.381 32.500 -0.772 0.000 1.322 115 K HN 0.443 8.091 8.250 -1.004 0.000 0.532 116 N N 2.715 121.218 118.700 -0.328 0.000 2.381 116 N HA -0.042 nan 4.740 nan 0.000 0.241 116 N C 0.086 175.477 175.510 -0.198 0.000 1.279 116 N CA 1.013 53.928 53.050 -0.225 0.000 0.896 116 N CB 0.905 39.301 38.487 -0.152 0.000 1.118 116 N HN 0.167 8.366 8.380 -0.302 0.000 0.438 117 I N 1.363 121.778 120.570 -0.257 0.000 2.307 117 I HA 0.008 nan 4.170 nan 0.000 0.287 117 I C -0.381 175.485 176.117 -0.418 0.000 1.054 117 I CA -0.690 60.339 61.300 -0.452 0.000 1.218 117 I CB -0.169 37.431 38.000 -0.667 0.000 1.398 117 I HN 0.174 8.242 8.210 -0.237 0.000 0.475 118 N N 9.520 128.037 118.700 -0.305 0.000 2.530 118 N HA -0.138 nan 4.740 nan 0.000 0.216 118 N C -1.768 173.826 175.510 0.140 0.000 1.315 118 N CA 0.871 53.890 53.050 -0.051 0.000 0.858 118 N CB -0.782 37.739 38.487 0.056 0.000 1.138 118 N HN 0.525 8.752 8.380 -0.256 0.000 0.473 119 F N -7.678 112.376 119.950 0.174 0.000 2.719 119 F HA 0.276 nan 4.527 nan 0.000 0.309 119 F C -2.256 173.694 175.800 0.250 0.000 1.138 119 F CA -2.588 55.517 58.000 0.175 0.000 0.943 119 F CB 1.867 40.962 39.000 0.158 0.000 1.304 119 F HN -0.588 7.364 8.300 -0.389 0.115 0.445 120 D N -1.533 119.094 120.400 0.377 0.000 2.411 120 D HA 0.059 nan 4.640 nan 0.000 0.251 120 D C 0.354 176.659 176.300 0.008 0.000 1.201 120 D CA -0.897 53.197 54.000 0.157 0.000 0.996 120 D CB 1.130 41.968 40.800 0.063 0.000 1.101 120 D HN -0.183 8.393 8.370 0.343 0.000 0.504 121 S N -2.541 112.848 115.700 -0.518 0.000 2.631 121 S HA -0.074 nan 4.470 nan 0.000 0.217 121 S C 0.515 174.888 174.600 -0.379 0.000 0.958 121 S CA 0.665 58.402 58.200 -0.772 0.000 0.920 121 S CB 0.711 63.085 63.200 -1.377 0.000 0.776 121 S HN -0.057 8.311 8.310 -0.476 -0.343 0.517 122 R N 2.104 122.494 120.500 -0.183 0.000 2.623 122 R HA -0.141 nan 4.340 nan 0.000 0.271 122 R C 0.418 176.674 176.300 -0.073 0.000 1.043 122 R CA 0.396 56.422 56.100 -0.124 0.000 1.083 122 R CB 0.236 30.529 30.300 -0.013 0.000 0.974 122 R HN -0.650 7.750 8.270 -0.115 -0.200 0.436 123 Y N 4.355 124.635 120.300 -0.033 0.000 2.207 123 Y HA -0.247 nan 4.550 nan 0.000 0.287 123 Y C -0.061 175.826 175.900 -0.021 0.000 1.156 123 Y CA 4.403 62.486 58.100 -0.030 0.000 1.182 123 Y CB -2.522 35.920 38.460 -0.030 0.000 0.979 123 Y HN 0.685 8.903 8.280 -0.103 0.000 0.521 124 P HA -0.069 nan 4.420 nan 0.000 0.221 124 P C 1.260 178.584 177.300 0.039 0.000 1.150 124 P CA 3.271 66.417 63.100 0.075 0.000 0.800 124 P CB -0.502 31.234 31.700 0.061 0.000 0.787 125 T N 1.724 116.300 114.554 0.036 0.000 2.732 125 T HA -0.163 nan 4.350 nan 0.000 0.261 125 T C 1.983 176.642 174.700 -0.069 0.000 1.040 125 T CA 4.831 66.931 62.100 0.001 0.000 1.145 125 T CB -0.325 68.577 68.868 0.057 0.000 0.866 125 T HN -0.515 7.625 8.240 0.048 0.128 0.427 126 L N 0.414 121.633 121.223 -0.007 0.000 2.079 126 L HA -0.492 nan 4.340 nan 0.000 0.210 126 L C 2.074 178.926 176.870 -0.031 0.000 1.081 126 L CA 3.627 58.458 54.840 -0.015 0.000 0.752 126 L CB -0.595 41.537 42.059 0.122 0.000 0.896 126 L HN 0.182 8.440 8.230 0.045 0.000 0.433 127 E N -1.667 118.540 120.200 0.011 0.000 2.106 127 E HA -0.364 nan 4.350 nan 0.000 0.192 127 E C 2.495 179.073 176.600 -0.037 0.000 0.984 127 E CA 3.213 59.610 56.400 -0.006 0.000 0.806 127 E CB -0.398 29.306 29.700 0.007 0.000 0.750 127 E HN 0.122 8.495 8.360 0.048 0.016 0.458 128 S N -0.404 115.267 115.700 -0.049 0.000 2.368 128 S HA -0.209 nan 4.470 nan 0.000 0.224 128 S C 2.584 177.127 174.600 -0.094 0.000 1.029 128 S CA 3.196 61.361 58.200 -0.059 0.000 0.988 128 S CB -0.327 62.842 63.200 -0.050 0.000 0.838 128 S HN -0.586 7.613 8.310 -0.040 0.087 0.462 129 K N 0.725 121.020 120.400 -0.176 0.000 2.097 129 K HA -0.207 nan 4.320 nan 0.000 0.205 129 K C 1.524 178.054 176.600 -0.116 0.000 1.050 129 K CA 1.902 58.053 56.287 -0.228 0.000 0.938 129 K CB -0.309 31.861 32.500 -0.549 0.000 0.718 129 K HN 0.032 8.159 8.250 -0.205 0.000 0.442 130 A N -4.574 118.195 122.820 -0.085 0.000 2.206 130 A HA 0.061 nan 4.320 nan 0.000 0.211 130 A C 0.096 177.663 177.584 -0.028 0.000 1.158 130 A CA 0.264 52.279 52.037 -0.037 0.000 0.761 130 A CB 0.600 19.586 19.000 -0.024 0.000 0.801 130 A HN -0.216 7.862 8.150 -0.098 0.014 0.473 131 G N -2.879 105.900 108.800 -0.035 0.000 2.221 131 G HA2 -0.372 nan 3.960 nan 0.000 0.265 131 G HA3 -0.372 nan 3.960 nan 0.000 0.265 131 G C -1.194 173.693 174.900 -0.021 0.000 1.041 131 G CA 0.465 45.551 45.100 -0.024 0.000 0.807 131 G HN -0.507 7.550 8.290 -0.049 0.204 0.502 132 V N -8.451 111.448 119.914 -0.025 0.000 2.914 132 V HA 0.419 nan 4.120 nan 0.000 0.314 132 V C -1.135 174.946 176.094 -0.023 0.000 1.084 132 V CA -2.577 59.709 62.300 -0.024 0.000 0.963 132 V CB 1.778 33.583 31.823 -0.030 0.000 1.025 132 V HN -0.395 7.778 8.190 -0.029 0.000 0.432 133 K N 1.116 121.503 120.400 -0.021 0.000 2.228 133 K HA -0.051 nan 4.320 nan 0.000 0.202 133 K C -0.176 176.410 176.600 -0.023 0.000 1.051 133 K CA 1.818 58.094 56.287 -0.018 0.000 0.960 133 K CB 0.644 33.135 32.500 -0.015 0.000 0.743 133 K HN 0.186 8.423 8.250 -0.022 0.000 0.458 134 S N -5.431 110.248 115.700 -0.034 0.000 2.541 134 S HA 0.378 nan 4.470 nan 0.000 0.271 134 S C 0.129 174.689 174.600 -0.067 0.000 1.133 134 S CA -2.423 55.747 58.200 -0.050 0.000 0.876 134 S CB 1.823 64.993 63.200 -0.049 0.000 1.105 134 S HN -0.886 7.383 8.310 -0.033 0.021 0.470 135 R N 5.246 125.686 120.500 -0.099 0.000 2.339 135 R HA -0.085 nan 4.340 nan 0.000 0.199 135 R C 1.295 177.520 176.300 -0.125 0.000 1.018 135 R CA 2.263 58.291 56.100 -0.119 0.000 1.036 135 R CB -0.402 29.785 30.300 -0.188 0.000 0.899 135 R HN 0.529 8.979 8.270 -0.117 -0.251 0.473 136 S N 0.513 116.150 115.700 -0.105 0.000 2.453 136 S HA -0.137 nan 4.470 nan 0.000 0.231 136 S C 1.203 175.757 174.600 -0.076 0.000 1.005 136 S CA 2.245 60.392 58.200 -0.088 0.000 0.949 136 S CB -0.180 62.983 63.200 -0.062 0.000 0.774 136 S HN -0.281 7.887 8.310 -0.096 0.085 0.510 137 Q N -1.139 118.620 119.800 -0.068 0.000 2.432 137 Q HA -0.026 nan 4.340 nan 0.000 0.205 137 Q C -0.908 175.052 176.000 -0.067 0.000 0.945 137 Q CA 0.543 56.312 55.803 -0.056 0.000 0.924 137 Q CB 0.788 29.500 28.738 -0.043 0.000 1.016 137 Q HN -0.416 7.657 8.270 -0.068 0.156 0.503 138 V N 0.323 120.186 119.914 -0.086 0.000 2.333 138 V HA 0.051 nan 4.120 nan 0.000 0.274 138 V C -0.963 175.044 176.094 -0.145 0.000 1.028 138 V CA -0.869 61.374 62.300 -0.095 0.000 0.851 138 V CB -0.557 31.216 31.823 -0.083 0.000 1.000 138 V HN -0.738 7.209 8.190 -0.092 0.188 0.456 139 Q N 5.608 125.319 119.800 -0.148 0.000 2.373 139 Q HA -0.010 nan 4.340 nan 0.000 0.255 139 Q C -0.928 174.897 176.000 -0.293 0.000 0.980 139 Q CA 0.377 56.044 55.803 -0.227 0.000 0.882 139 Q CB 1.003 29.645 28.738 -0.160 0.000 1.249 139 Q HN 0.116 8.319 8.270 -0.111 0.000 0.438 140 L N -0.246 120.663 121.223 -0.525 0.000 2.331 140 L HA 0.766 nan 4.340 nan 0.000 0.268 140 L C -1.264 175.350 176.870 -0.428 0.000 1.015 140 L CA -1.172 53.355 54.840 -0.522 0.000 0.807 140 L CB 2.538 44.146 42.059 -0.752 0.000 1.293 140 L HN 0.558 8.342 8.230 -0.744 0.000 0.451 141 G N -3.962 104.710 108.800 -0.213 0.000 2.352 141 G HA2 -0.008 nan 3.960 nan 0.000 0.303 141 G HA3 -0.008 nan 3.960 nan 0.000 0.303 141 G C -0.103 174.712 174.900 -0.141 0.000 1.593 141 G CA -0.102 44.943 45.100 -0.092 0.000 0.963 141 G HN -0.550 7.627 8.290 -0.188 0.000 0.685 142 I N 1.967 122.392 120.570 -0.243 0.000 2.127 142 I HA -0.497 nan 4.170 nan 0.000 0.241 142 I C 1.372 177.389 176.117 -0.167 0.000 1.075 142 I CA 2.644 63.776 61.300 -0.279 0.000 1.334 142 I CB -0.698 36.965 38.000 -0.562 0.000 1.040 142 I HN 0.830 8.861 8.210 -0.299 0.000 0.405 143 Q N -1.977 117.729 119.800 -0.156 0.000 2.224 143 Q HA -0.266 nan 4.340 nan 0.000 0.203 143 Q C 2.513 178.467 176.000 -0.077 0.000 0.970 143 Q CA 2.940 58.681 55.803 -0.103 0.000 0.865 143 Q CB -1.534 27.152 28.738 -0.088 0.000 0.922 143 Q HN 0.512 8.670 8.270 -0.186 0.000 0.445 144 I N 0.139 120.661 120.570 -0.080 0.000 2.353 144 I HA -0.284 nan 4.170 nan 0.000 0.248 144 I C 1.691 177.783 176.117 -0.043 0.000 1.119 144 I CA 2.674 63.936 61.300 -0.065 0.000 1.417 144 I CB -0.296 37.653 38.000 -0.085 0.000 1.078 144 I HN -0.840 7.196 8.210 -0.097 0.115 0.421 145 L N 0.311 121.508 121.223 -0.043 0.000 2.046 145 L HA -0.423 nan 4.340 nan 0.000 0.208 145 L C 1.360 178.242 176.870 0.020 0.000 1.077 145 L CA 3.467 58.310 54.840 0.005 0.000 0.747 145 L CB -0.600 41.464 42.059 0.008 0.000 0.896 145 L HN 0.078 8.184 8.230 -0.069 0.083 0.432 146 D N -1.674 118.711 120.400 -0.026 0.000 2.104 146 D HA -0.369 nan 4.640 nan 0.000 0.194 146 D C 2.423 178.694 176.300 -0.048 0.000 0.994 146 D CA 3.415 57.389 54.000 -0.044 0.000 0.830 146 D CB -0.403 40.358 40.800 -0.065 0.000 0.959 146 D HN -0.070 8.272 8.370 -0.046 0.000 0.452 147 S N -1.020 114.654 115.700 -0.044 0.000 2.382 147 S HA -0.294 nan 4.470 nan 0.000 0.228 147 S C 2.227 176.795 174.600 -0.053 0.000 1.027 147 S CA 3.291 61.463 58.200 -0.047 0.000 0.991 147 S CB 0.079 63.255 63.200 -0.040 0.000 0.823 147 S HN -0.305 7.979 8.310 -0.044 0.000 0.469 148 N N 1.415 120.101 118.700 -0.023 0.000 2.216 148 N HA -0.256 nan 4.740 nan 0.000 0.183 148 N C 2.319 177.727 175.510 -0.170 0.000 1.017 148 N CA 3.252 56.294 53.050 -0.013 0.000 0.861 148 N CB 0.139 38.716 38.487 0.150 0.000 0.986 148 N HN -0.448 7.850 8.380 -0.001 0.082 0.428 149 I N 0.096 120.575 120.570 -0.151 0.000 2.179 149 I HA -0.510 nan 4.170 nan 0.000 0.242 149 I C 1.462 177.393 176.117 -0.310 0.000 1.088 149 I CA 4.124 65.219 61.300 -0.342 0.000 1.357 149 I CB -0.149 37.759 38.000 -0.154 0.000 1.051 149 I HN 0.058 8.249 8.210 -0.032 0.000 0.409 150 G N -2.551 106.142 108.800 -0.180 0.000 2.470 150 G HA2 -0.335 nan 3.960 nan 0.000 0.220 150 G HA3 -0.335 nan 3.960 nan 0.000 0.220 150 G C 1.099 175.913 174.900 -0.143 0.000 1.121 150 G CA 1.809 46.827 45.100 -0.136 0.000 0.766 150 G HN -0.154 8.055 8.290 -0.135 0.000 0.553 151 K N -0.827 119.465 120.400 -0.180 0.000 2.296 151 K HA -0.074 nan 4.320 nan 0.000 0.200 151 K C 0.471 176.903 176.600 -0.279 0.000 1.048 151 K CA 1.994 58.182 56.287 -0.164 0.000 0.966 151 K CB 0.047 32.467 32.500 -0.134 0.000 0.754 151 K HN -0.688 7.294 8.250 -0.193 0.151 0.466 152 I N -3.601 116.686 120.570 -0.471 0.000 3.136 152 I HA 0.074 nan 4.170 nan 0.000 0.262 152 I C 0.951 176.841 176.117 -0.378 0.000 1.132 152 I CA -0.404 60.448 61.300 -0.747 0.000 1.450 152 I CB 0.977 38.303 38.000 -1.122 0.000 1.315 152 I HN -0.562 7.216 8.210 -0.456 0.159 0.460 153 S N -0.299 115.218 115.700 -0.304 0.000 2.629 153 S HA -0.340 nan 4.470 nan 0.000 0.302 153 S C 0.785 175.411 174.600 0.043 0.000 1.244 153 S CA 2.185 60.322 58.200 -0.106 0.000 1.098 153 S CB -0.130 62.994 63.200 -0.126 0.000 0.858 153 S HN 0.146 8.209 8.310 -0.413 0.000 0.502 154 G N 6.484 115.405 108.800 0.202 0.000 2.234 154 G HA2 -0.478 nan 3.960 nan 0.000 0.260 154 G HA3 -0.478 nan 3.960 nan 0.000 0.260 154 G C -1.461 173.680 174.900 0.401 0.000 0.987 154 G CA 0.690 45.982 45.100 0.321 0.000 0.625 154 G HN 0.398 9.184 8.290 0.231 -0.357 0.532 155 V N -1.206 118.903 119.914 0.326 0.000 2.432 155 V HA 0.269 nan 4.120 nan 0.000 0.271 155 V C 0.260 176.634 176.094 0.467 0.000 1.046 155 V CA -1.246 61.263 62.300 0.350 0.000 0.945 155 V CB 0.209 32.180 31.823 0.247 0.000 0.992 155 V HN -0.571 7.667 8.190 0.223 0.086 0.471 156 M N 8.592 128.453 119.600 0.434 0.000 2.082 156 M HA -0.269 nan 4.480 nan 0.000 0.258 156 M C -0.120 176.188 176.300 0.013 0.000 1.071 156 M CA 3.385 58.868 55.300 0.304 0.000 1.103 156 M CB 0.298 33.067 32.600 0.281 0.000 1.307 156 M HN 0.625 9.139 8.290 0.373 0.000 0.409 157 S N -1.727 113.992 115.700 0.033 0.000 2.472 157 S HA 0.247 nan 4.470 nan 0.000 0.303 157 S C -1.319 173.303 174.600 0.036 0.000 1.099 157 S CA -0.992 57.136 58.200 -0.120 0.000 1.077 157 S CB 0.665 63.832 63.200 -0.055 0.000 1.031 157 S HN -0.333 8.047 8.310 0.117 0.000 0.487 158 F N -0.647 119.324 119.950 0.035 0.000 2.665 158 F HA 0.268 nan 4.527 nan 0.000 0.308 158 F C -1.389 174.444 175.800 0.056 0.000 1.112 158 F CA -1.594 56.429 58.000 0.039 0.000 0.972 158 F CB 1.484 40.503 39.000 0.031 0.000 1.295 158 F HN -0.130 7.811 8.300 -0.599 0.000 0.440 159 T N 2.807 117.518 114.554 0.262 0.000 2.813 159 T HA 0.076 nan 4.350 nan 0.000 0.297 159 T C 0.925 175.790 174.700 0.275 0.000 1.036 159 T CA -1.047 61.164 62.100 0.185 0.000 1.044 159 T CB 1.474 70.416 68.868 0.125 0.000 0.993 159 T HN 0.474 8.866 8.240 0.255 0.000 0.535 160 E N 3.959 124.292 120.200 0.222 0.000 2.153 160 E HA -0.293 nan 4.350 nan 0.000 0.194 160 E C 1.851 178.566 176.600 0.191 0.000 0.988 160 E CA 3.274 59.850 56.400 0.294 0.000 0.811 160 E CB 0.020 29.853 29.700 0.221 0.000 0.746 160 E HN 0.457 8.911 8.360 0.157 0.000 0.466 161 K N -0.820 119.648 120.400 0.114 0.000 2.057 161 K HA -0.199 nan 4.320 nan 0.000 0.206 161 K C 1.807 178.467 176.600 0.100 0.000 1.050 161 K CA 4.000 60.325 56.287 0.064 0.000 0.935 161 K CB -0.456 32.070 32.500 0.043 0.000 0.715 161 K HN 0.032 8.326 8.250 0.112 0.023 0.439 162 T N 1.272 115.908 114.554 0.137 0.000 2.746 162 T HA -0.242 nan 4.350 nan 0.000 0.267 162 T C 1.993 176.773 174.700 0.133 0.000 1.039 162 T CA 4.245 66.415 62.100 0.116 0.000 1.142 162 T CB -0.748 68.197 68.868 0.128 0.000 0.866 162 T HN -0.080 8.172 8.240 0.159 0.084 0.444 163 E N 1.329 121.678 120.200 0.248 0.000 2.106 163 E HA -0.333 nan 4.350 nan 0.000 0.192 163 E C 1.721 178.530 176.600 0.349 0.000 0.984 163 E CA 2.892 59.472 56.400 0.300 0.000 0.806 163 E CB -0.088 29.934 29.700 0.537 0.000 0.750 163 E HN -0.418 8.141 8.360 0.331 0.000 0.458 164 A N -0.628 122.376 122.820 0.308 0.000 1.933 164 A HA -0.268 nan 4.320 nan 0.000 0.218 164 A C 2.285 179.940 177.584 0.117 0.000 1.175 164 A CA 3.307 55.465 52.037 0.203 0.000 0.628 164 A CB -0.850 18.143 19.000 -0.012 0.000 0.814 164 A HN 0.130 8.340 8.150 0.273 0.104 0.444 165 E N -0.865 119.389 120.200 0.090 0.000 2.106 165 E HA -0.345 nan 4.350 nan 0.000 0.192 165 E C 2.273 178.896 176.600 0.039 0.000 0.984 165 E CA 2.622 59.049 56.400 0.045 0.000 0.806 165 E CB -0.142 29.579 29.700 0.034 0.000 0.750 165 E HN -0.310 8.112 8.360 0.102 0.000 0.458 166 F N 1.854 121.771 119.950 -0.055 0.000 2.113 166 F HA -0.288 nan 4.527 nan 0.000 0.297 166 F C 1.183 176.936 175.800 -0.078 0.000 1.103 166 F CA 2.911 60.841 58.000 -0.117 0.000 1.248 166 F CB 0.193 39.051 39.000 -0.236 0.000 0.999 166 F HN -0.595 7.825 8.300 0.201 0.000 0.475 167 L N -0.838 120.176 121.223 -0.350 0.000 2.042 167 L HA -0.361 nan 4.340 nan 0.000 0.210 167 L C 2.325 179.097 176.870 -0.164 0.000 1.076 167 L CA 2.936 57.596 54.840 -0.300 0.000 0.749 167 L CB -1.239 40.917 42.059 0.161 0.000 0.893 167 L HN 0.078 8.324 8.230 0.027 0.000 0.432 168 L N -1.823 119.372 121.223 -0.047 0.000 1.994 168 L HA -0.466 nan 4.340 nan 0.000 0.208 168 L C 2.275 179.114 176.870 -0.052 0.000 1.071 168 L CA 3.707 58.558 54.840 0.018 0.000 0.745 168 L CB -0.496 41.578 42.059 0.025 0.000 0.892 168 L HN 0.155 8.269 8.230 -0.019 0.105 0.431 169 V N -1.634 118.205 119.914 -0.125 0.000 2.307 169 V HA -0.464 nan 4.120 nan 0.000 0.245 169 V C 1.831 177.838 176.094 -0.145 0.000 1.045 169 V CA 4.172 66.393 62.300 -0.132 0.000 1.024 169 V CB -1.084 30.669 31.823 -0.117 0.000 0.651 169 V HN -0.312 7.798 8.190 -0.132 0.000 0.449 170 A N -0.679 121.960 122.820 -0.302 0.000 1.902 170 A HA -0.313 nan 4.320 nan 0.000 0.217 170 A C 2.118 179.626 177.584 -0.127 0.000 1.181 170 A CA 3.332 55.197 52.037 -0.287 0.000 0.623 170 A CB -0.715 17.862 19.000 -0.705 0.000 0.818 170 A HN 0.058 7.931 8.150 -0.461 0.000 0.443 171 I N -1.806 118.693 120.570 -0.118 0.000 2.179 171 I HA -0.632 nan 4.170 nan 0.000 0.242 171 I C 2.067 178.199 176.117 0.025 0.000 1.088 171 I CA 4.094 65.375 61.300 -0.032 0.000 1.357 171 I CB -0.081 37.901 38.000 -0.029 0.000 1.051 171 I HN -0.031 8.073 8.210 -0.177 0.000 0.409 172 Q N -1.299 118.533 119.800 0.052 0.000 2.079 172 Q HA -0.329 nan 4.340 nan 0.000 0.200 172 Q C 2.858 178.916 176.000 0.098 0.000 0.974 172 Q CA 3.171 59.021 55.803 0.078 0.000 0.840 172 Q CB 0.111 28.871 28.738 0.036 0.000 0.898 172 Q HN -0.643 7.644 8.270 0.029 0.000 0.430 173 M N -2.319 117.338 119.600 0.095 0.000 2.492 173 M HA -0.221 nan 4.480 nan 0.000 0.262 173 M C 1.822 178.283 176.300 0.268 0.000 1.090 173 M CA 3.328 58.746 55.300 0.197 0.000 1.110 173 M CB 0.237 32.929 32.600 0.153 0.000 1.407 173 M HN -0.082 8.233 8.290 0.043 0.000 0.470 174 V N 0.099 120.117 119.914 0.174 0.000 2.868 174 V HA -0.121 nan 4.120 nan 0.000 0.227 174 V C 1.765 177.885 176.094 0.044 0.000 1.136 174 V CA 3.722 66.131 62.300 0.181 0.000 1.206 174 V CB -0.073 31.878 31.823 0.213 0.000 0.997 174 V HN -0.128 8.086 8.190 0.109 0.041 0.505 175 S N 0.623 116.330 115.700 0.012 0.000 2.355 175 S HA -0.258 nan 4.470 nan 0.000 0.222 175 S C 2.238 176.772 174.600 -0.110 0.000 1.031 175 S CA 4.069 62.227 58.200 -0.070 0.000 0.993 175 S CB -0.381 62.764 63.200 -0.092 0.000 0.859 175 S HN -0.226 8.101 8.310 0.028 0.000 0.453 176 E N 0.270 120.458 120.200 -0.020 0.000 2.106 176 E HA -0.221 nan 4.350 nan 0.000 0.192 176 E C 2.233 178.915 176.600 0.137 0.000 0.984 176 E CA 2.556 58.998 56.400 0.071 0.000 0.806 176 E CB -0.505 29.285 29.700 0.149 0.000 0.750 176 E HN -0.302 8.067 8.360 0.015 0.000 0.458 177 A N -1.000 121.884 122.820 0.107 0.000 1.968 177 A HA -0.144 nan 4.320 nan 0.000 0.217 177 A C 1.819 179.398 177.584 -0.007 0.000 1.169 177 A CA 2.782 54.889 52.037 0.117 0.000 0.638 177 A CB -0.971 18.140 19.000 0.184 0.000 0.812 177 A HN -0.406 7.802 8.150 0.098 0.000 0.446 178 A N -2.122 120.635 122.820 -0.106 0.000 1.969 178 A HA -0.253 nan 4.320 nan 0.000 0.218 178 A C 2.622 180.101 177.584 -0.176 0.000 1.169 178 A CA 2.779 54.706 52.037 -0.182 0.000 0.635 178 A CB -0.753 18.116 19.000 -0.219 0.000 0.810 178 A HN -0.200 7.897 8.150 -0.090 0.000 0.445 179 R N -2.234 118.107 120.500 -0.264 0.000 2.073 179 R HA -0.146 nan 4.340 nan 0.000 0.229 179 R C 0.506 176.479 176.300 -0.545 0.000 1.120 179 R CA 3.046 58.834 56.100 -0.520 0.000 0.967 179 R CB 0.907 30.567 30.300 -1.067 0.000 0.862 179 R HN -0.532 7.498 8.270 -0.230 0.103 0.436 180 F N -3.458 116.496 119.950 0.006 0.000 2.449 180 F HA 0.321 nan 4.527 nan 0.000 0.342 180 F C -0.211 175.650 175.800 0.103 0.000 1.127 180 F CA -1.666 56.393 58.000 0.098 0.000 0.975 180 F CB 1.181 40.268 39.000 0.146 0.000 1.146 180 F HN -0.077 8.252 8.300 0.048 0.000 0.444 181 K N 5.019 125.590 120.400 0.285 0.000 2.097 181 K HA -0.350 nan 4.320 nan 0.000 0.206 181 K C 1.818 178.550 176.600 0.220 0.000 1.049 181 K CA 2.610 59.013 56.287 0.193 0.000 0.933 181 K CB -0.384 32.215 32.500 0.165 0.000 0.717 181 K HN 0.308 8.654 8.250 0.290 0.078 0.442 182 Y N 0.405 120.818 120.300 0.189 0.000 2.128 182 Y HA -0.393 nan 4.550 nan 0.000 0.284 182 Y C 1.968 177.939 175.900 0.118 0.000 1.154 182 Y CA 3.838 62.015 58.100 0.129 0.000 1.149 182 Y CB -0.175 38.352 38.460 0.111 0.000 0.976 182 Y HN -0.745 7.808 8.280 0.479 0.015 0.505 183 I N -2.920 117.762 120.570 0.187 0.000 2.315 183 I HA -0.565 nan 4.170 nan 0.000 0.248 183 I C 1.701 177.889 176.117 0.119 0.000 1.117 183 I CA 3.318 64.691 61.300 0.121 0.000 1.404 183 I CB -0.451 37.691 38.000 0.236 0.000 1.071 183 I HN -0.286 8.154 8.210 0.385 0.000 0.419 184 E N 0.817 121.109 120.200 0.154 0.000 2.051 184 E HA -0.454 nan 4.350 nan 0.000 0.192 184 E C 2.293 178.984 176.600 0.152 0.000 0.991 184 E CA 3.787 60.315 56.400 0.213 0.000 0.799 184 E CB -0.236 29.534 29.700 0.116 0.000 0.748 184 E HN -0.378 8.007 8.360 0.167 0.075 0.449 185 N N -0.496 118.214 118.700 0.017 0.000 2.223 185 N HA -0.277 nan 4.740 nan 0.000 0.185 185 N C 2.604 178.008 175.510 -0.177 0.000 1.016 185 N CA 2.824 55.833 53.050 -0.068 0.000 0.863 185 N CB -0.702 37.729 38.487 -0.095 0.000 0.983 185 N HN -0.027 8.363 8.380 0.016 0.000 0.429 186 Q N -0.338 119.300 119.800 -0.270 0.000 2.119 186 Q HA -0.170 nan 4.340 nan 0.000 0.201 186 Q C 2.539 178.245 176.000 -0.490 0.000 0.972 186 Q CA 2.836 58.401 55.803 -0.396 0.000 0.847 186 Q CB -0.136 28.419 28.738 -0.304 0.000 0.903 186 Q HN -0.383 7.614 8.270 -0.251 0.123 0.433 187 V N 0.438 120.268 119.914 -0.139 0.000 2.379 187 V HA -0.345 nan 4.120 nan 0.000 0.245 187 V C 0.988 177.078 176.094 -0.007 0.000 1.044 187 V CA 3.809 66.089 62.300 -0.034 0.000 1.036 187 V CB -0.727 31.166 31.823 0.116 0.000 0.664 187 V HN -0.385 7.724 8.190 0.009 0.087 0.453 188 K N -3.346 117.089 120.400 0.058 0.000 2.057 188 K HA -0.214 nan 4.320 nan 0.000 0.207 188 K C 3.154 179.750 176.600 -0.007 0.000 1.049 188 K CA 2.654 58.983 56.287 0.070 0.000 0.931 188 K CB -0.138 32.379 32.500 0.029 0.000 0.714 188 K HN -0.144 8.146 8.250 0.067 0.000 0.440 189 T N 0.268 114.751 114.554 -0.118 0.000 2.788 189 T HA -0.158 nan 4.350 nan 0.000 0.268 189 T C 1.142 175.746 174.700 -0.160 0.000 1.044 189 T CA 3.654 65.665 62.100 -0.148 0.000 1.139 189 T CB -0.309 68.434 68.868 -0.209 0.000 0.867 189 T HN -0.140 8.007 8.240 -0.156 0.000 0.454 190 N N -1.158 117.375 118.700 -0.278 0.000 2.328 190 N HA 0.273 nan 4.740 nan 0.000 0.247 190 N C 0.045 175.525 175.510 -0.050 0.000 1.165 190 N CA -0.339 52.571 53.050 -0.234 0.000 0.873 190 N CB 0.282 38.440 38.487 -0.549 0.000 1.125 190 N HN -0.502 7.542 8.380 -0.392 0.101 0.513 191 F N 2.220 122.090 119.950 -0.134 0.000 2.184 191 F HA -0.417 nan 4.527 nan 0.000 0.301 191 F C -0.537 175.242 175.800 -0.035 0.000 1.076 191 F CA 4.314 62.263 58.000 -0.085 0.000 1.295 191 F CB 0.299 39.255 39.000 -0.074 0.000 1.026 191 F HN -0.721 7.494 8.300 0.142 0.170 0.494 192 N N -3.755 114.981 118.700 0.060 0.000 2.235 192 N HA 0.029 nan 4.740 nan 0.000 0.209 192 N C -1.186 174.312 175.510 -0.019 0.000 1.122 192 N CA -0.034 53.019 53.050 0.005 0.000 0.845 192 N CB 0.381 38.907 38.487 0.065 0.000 1.004 192 N HN 0.184 8.599 8.380 0.104 0.028 0.499 193 R N -2.524 117.969 120.500 -0.010 0.000 2.795 193 R HA 0.303 nan 4.340 nan 0.000 0.268 193 R C -2.274 174.072 176.300 0.076 0.000 1.041 193 R CA -1.806 54.306 56.100 0.020 0.000 0.927 193 R CB 1.847 32.166 30.300 0.033 0.000 1.235 193 R HN -0.309 7.781 8.270 -0.012 0.173 0.463 194 A N -1.241 121.621 122.820 0.070 0.000 2.293 194 A HA 0.625 nan 4.320 nan 0.000 0.302 194 A C -1.584 176.112 177.584 0.187 0.000 1.119 194 A CA -0.844 51.234 52.037 0.069 0.000 0.823 194 A CB 0.944 19.933 19.000 -0.017 0.000 1.097 194 A HN 0.162 8.336 8.150 0.039 0.000 0.491 195 F N -1.647 118.271 119.950 -0.055 0.000 2.641 195 F HA 0.350 nan 4.527 nan 0.000 0.308 195 F C -2.458 173.316 175.800 -0.043 0.000 1.105 195 F CA -1.515 56.458 58.000 -0.045 0.000 0.964 195 F CB 2.543 41.516 39.000 -0.046 0.000 1.294 195 F HN 0.543 8.708 8.300 -0.225 0.000 0.442 196 N N 2.551 121.262 118.700 0.018 0.000 2.444 196 N HA 0.258 nan 4.740 nan 0.000 0.271 196 N C -2.240 173.268 175.510 -0.002 0.000 1.069 196 N CA -2.000 51.005 53.050 -0.075 0.000 0.965 196 N CB 0.228 38.705 38.487 -0.017 0.000 1.092 196 N HN 0.325 8.784 8.380 0.132 0.000 0.476 197 P HA -0.032 nan 4.420 nan 0.000 0.266 197 P C -1.745 175.583 177.300 0.047 0.000 1.215 197 P CA 0.114 63.216 63.100 0.004 0.000 0.763 197 P CB 0.432 32.074 31.700 -0.096 0.000 0.806 198 N N 5.411 124.181 118.700 0.116 0.000 2.317 198 N HA 0.028 nan 4.740 nan 0.000 0.245 198 N C -0.627 174.915 175.510 0.054 0.000 1.294 198 N CA -1.544 51.557 53.050 0.086 0.000 0.924 198 N CB -0.992 37.563 38.487 0.113 0.000 1.186 198 N HN -0.103 8.387 8.380 0.183 0.000 0.495 199 P HA -0.257 nan 4.420 nan 0.000 0.219 199 P C 1.120 178.424 177.300 0.007 0.000 1.146 199 P CA 2.889 65.995 63.100 0.009 0.000 0.808 199 P CB 0.163 31.867 31.700 0.006 0.000 0.779 200 K N -1.127 119.284 120.400 0.017 0.000 2.076 200 K HA -0.140 nan 4.320 nan 0.000 0.204 200 K C 2.051 178.641 176.600 -0.017 0.000 1.051 200 K CA 3.068 59.328 56.287 -0.045 0.000 0.949 200 K CB 0.193 32.560 32.500 -0.221 0.000 0.726 200 K HN -0.353 8.070 8.250 0.048 -0.145 0.443 201 V N -1.619 118.377 119.914 0.137 0.000 2.295 201 V HA -0.346 nan 4.120 nan 0.000 0.246 201 V C 1.638 177.708 176.094 -0.041 0.000 1.049 201 V CA 3.699 66.069 62.300 0.117 0.000 1.024 201 V CB -1.009 30.916 31.823 0.171 0.000 0.648 201 V HN 0.028 8.676 8.190 0.195 -0.341 0.447 202 L N -1.587 119.605 121.223 -0.051 0.000 2.093 202 L HA -0.443 nan 4.340 nan 0.000 0.208 202 L C 2.240 179.060 176.870 -0.084 0.000 1.085 202 L CA 3.116 57.890 54.840 -0.109 0.000 0.755 202 L CB -1.231 40.759 42.059 -0.115 0.000 0.904 202 L HN -0.303 7.918 8.230 -0.016 0.000 0.435 203 N N -0.435 118.230 118.700 -0.059 0.000 2.106 203 N HA -0.233 nan 4.740 nan 0.000 0.188 203 N C 2.509 177.980 175.510 -0.065 0.000 1.029 203 N CA 3.091 56.120 53.050 -0.035 0.000 0.848 203 N CB -0.048 38.436 38.487 -0.005 0.000 1.007 203 N HN -0.640 7.633 8.380 -0.048 0.079 0.423 204 L N 0.201 121.312 121.223 -0.187 0.000 2.043 204 L HA -0.407 nan 4.340 nan 0.000 0.212 204 L C 1.599 178.262 176.870 -0.346 0.000 1.075 204 L CA 3.340 57.901 54.840 -0.466 0.000 0.752 204 L CB -0.364 41.139 42.059 -0.928 0.000 0.891 204 L HN 0.200 8.327 8.230 -0.171 0.000 0.432 205 Q N -2.833 116.867 119.800 -0.167 0.000 2.050 205 Q HA -0.347 nan 4.340 nan 0.000 0.202 205 Q C 3.212 179.362 176.000 0.249 0.000 0.980 205 Q CA 3.090 58.970 55.803 0.129 0.000 0.840 205 Q CB -0.137 28.660 28.738 0.099 0.000 0.898 205 Q HN -0.437 7.710 8.270 -0.194 0.007 0.424 206 E N -2.505 117.787 120.200 0.154 0.000 2.418 206 E HA -0.134 nan 4.350 nan 0.000 0.197 206 E C 1.163 177.874 176.600 0.186 0.000 1.026 206 E CA 1.897 58.402 56.400 0.174 0.000 0.862 206 E CB 0.145 29.904 29.700 0.098 0.000 0.799 206 E HN -0.348 7.977 8.360 0.061 0.072 0.518 207 T N -6.998 107.675 114.554 0.197 0.000 3.132 207 T HA 0.438 nan 4.350 nan 0.000 0.274 207 T C 0.191 175.073 174.700 0.303 0.000 1.011 207 T CA -1.645 60.565 62.100 0.182 0.000 0.899 207 T CB -0.188 68.730 68.868 0.083 0.000 1.089 207 T HN -0.158 8.030 8.240 0.181 0.161 0.543 208 W N 3.521 124.979 121.300 0.263 0.000 2.317 208 W HA -0.438 nan 4.660 nan 0.000 0.318 208 W C 0.825 177.449 176.519 0.175 0.000 1.227 208 W CA 4.725 62.281 57.345 0.352 0.000 1.269 208 W CB -0.389 29.309 29.460 0.397 0.000 1.155 208 W HN -0.777 7.698 8.180 0.587 0.057 0.484 209 G N -3.870 104.985 108.800 0.091 0.000 2.418 209 G HA2 -0.467 nan 3.960 nan 0.000 0.217 209 G HA3 -0.467 nan 3.960 nan 0.000 0.217 209 G C 1.017 175.832 174.900 -0.142 0.000 1.158 209 G CA 1.790 46.778 45.100 -0.187 0.000 0.771 209 G HN 0.577 9.079 8.290 0.354 0.000 0.545 210 K N 1.447 121.832 120.400 -0.026 0.000 2.026 210 K HA -0.250 nan 4.320 nan 0.000 0.208 210 K C 2.200 178.769 176.600 -0.053 0.000 1.048 210 K CA 2.676 58.944 56.287 -0.031 0.000 0.929 210 K CB -0.081 32.421 32.500 0.004 0.000 0.713 210 K HN -0.483 7.798 8.250 0.050 0.000 0.439 211 I N -0.571 119.987 120.570 -0.020 0.000 2.163 211 I HA -0.560 nan 4.170 nan 0.000 0.243 211 I C 1.982 178.055 176.117 -0.073 0.000 1.085 211 I CA 3.861 65.151 61.300 -0.018 0.000 1.347 211 I CB -0.112 37.953 38.000 0.108 0.000 1.044 211 I HN 0.268 8.499 8.210 0.035 0.000 0.408 212 S N -0.111 115.481 115.700 -0.180 0.000 2.368 212 S HA -0.332 nan 4.470 nan 0.000 0.225 212 S C 2.295 176.807 174.600 -0.147 0.000 1.030 212 S CA 4.361 62.416 58.200 -0.242 0.000 0.999 212 S CB -0.525 62.351 63.200 -0.540 0.000 0.844 212 S HN 0.128 8.300 8.310 -0.230 0.000 0.459 213 T N 4.721 119.183 114.554 -0.153 0.000 2.737 213 T HA -0.258 nan 4.350 nan 0.000 0.265 213 T C 1.590 176.275 174.700 -0.025 0.000 1.038 213 T CA 4.650 66.689 62.100 -0.102 0.000 1.144 213 T CB -0.537 68.264 68.868 -0.112 0.000 0.866 213 T HN -0.266 7.866 8.240 -0.180 0.000 0.434 214 A N 1.431 124.223 122.820 -0.047 0.000 1.940 214 A HA -0.261 nan 4.320 nan 0.000 0.219 214 A C 1.979 179.541 177.584 -0.037 0.000 1.176 214 A CA 3.126 55.137 52.037 -0.044 0.000 0.631 214 A CB -0.907 18.051 19.000 -0.070 0.000 0.814 214 A HN 0.015 8.125 8.150 -0.067 0.000 0.446 215 I N -3.696 116.857 120.570 -0.028 0.000 2.333 215 I HA -0.416 nan 4.170 nan 0.000 0.246 215 I C 2.147 178.331 176.117 0.112 0.000 1.106 215 I CA 3.484 64.773 61.300 -0.019 0.000 1.411 215 I CB 0.010 38.007 38.000 -0.006 0.000 1.082 215 I HN -0.259 7.823 8.210 -0.034 0.107 0.420 216 H N 0.635 119.711 119.070 0.009 0.000 2.387 216 H HA -0.271 nan 4.556 nan 0.000 0.299 216 H C 1.469 176.813 175.328 0.026 0.000 1.090 216 H CA 3.756 59.808 56.048 0.008 0.000 1.332 216 H CB 0.625 30.332 29.762 -0.091 0.000 1.386 216 H HN -0.345 7.939 8.280 0.127 0.072 0.516 217 D N -1.346 119.134 120.400 0.132 0.000 2.349 217 D HA -0.023 nan 4.640 nan 0.000 0.215 217 D C -0.544 175.781 176.300 0.042 0.000 1.016 217 D CA 0.564 54.614 54.000 0.083 0.000 0.870 217 D CB -0.069 40.776 40.800 0.076 0.000 0.917 217 D HN -0.030 8.404 8.370 0.135 0.017 0.524 218 A N -0.034 122.819 122.820 0.056 0.000 2.540 218 A HA -0.109 nan 4.320 nan 0.000 0.239 218 A C -0.576 177.082 177.584 0.124 0.000 1.061 218 A CA 0.986 53.041 52.037 0.029 0.000 0.758 218 A CB 0.501 19.420 19.000 -0.134 0.000 0.991 218 A HN -0.904 7.107 8.150 0.068 0.180 0.502 219 K N 4.824 125.264 120.400 0.067 0.000 2.265 219 K HA 0.220 nan 4.320 nan 0.000 0.267 219 K C -0.225 176.428 176.600 0.089 0.000 0.994 219 K CA -2.319 54.012 56.287 0.074 0.000 0.860 219 K CB 0.297 32.813 32.500 0.026 0.000 1.099 219 K HN 0.182 8.443 8.250 0.019 0.000 0.448 220 N N 3.641 122.423 118.700 0.138 0.000 2.721 220 N HA -0.385 nan 4.740 nan 0.000 0.249 220 N C 0.025 175.604 175.510 0.116 0.000 1.072 220 N CA 0.873 53.998 53.050 0.125 0.000 0.710 220 N CB -1.673 36.846 38.487 0.055 0.000 0.993 220 N HN 1.128 9.592 8.380 0.141 0.000 0.547 221 G N -7.725 101.153 108.800 0.130 0.000 2.199 221 G HA2 -0.401 nan 3.960 nan 0.000 0.254 221 G HA3 -0.401 nan 3.960 nan 0.000 0.254 221 G C -1.204 173.584 174.900 -0.186 0.000 0.982 221 G CA 0.185 45.189 45.100 -0.160 0.000 0.632 221 G HN -0.025 8.446 8.290 0.334 0.019 0.529 222 V N 2.358 122.217 119.914 -0.090 0.000 2.407 222 V HA 0.399 nan 4.120 nan 0.000 0.278 222 V C -0.047 175.993 176.094 -0.089 0.000 1.037 222 V CA -0.893 61.358 62.300 -0.082 0.000 0.900 222 V CB 0.314 32.113 31.823 -0.041 0.000 0.983 222 V HN -0.348 7.627 8.190 -0.030 0.196 0.459 223 L N 9.880 131.040 121.223 -0.106 0.000 2.453 223 L HA 0.039 nan 4.340 nan 0.000 0.272 223 L C -0.854 175.980 176.870 -0.061 0.000 1.182 223 L CA -1.680 53.103 54.840 -0.094 0.000 0.858 223 L CB -1.478 40.514 42.059 -0.110 0.000 1.120 223 L HN 0.041 8.203 8.230 -0.113 0.000 0.474 224 P HA -0.220 nan 4.420 nan 0.000 0.218 224 P C -0.707 176.573 177.300 -0.034 0.000 1.154 224 P CA 1.851 64.933 63.100 -0.030 0.000 0.872 224 P CB 0.466 32.152 31.700 -0.024 0.000 0.790 225 K N -3.479 116.894 120.400 -0.044 0.000 2.512 225 K HA 0.240 nan 4.320 nan 0.000 0.263 225 K C -2.931 173.633 176.600 -0.060 0.000 0.966 225 K CA -2.846 53.415 56.287 -0.044 0.000 0.851 225 K CB 1.608 34.085 32.500 -0.038 0.000 1.395 225 K HN -0.697 7.512 8.250 -0.051 0.011 0.440 226 P HA -0.025 nan 4.420 nan 0.000 0.267 226 P C -1.524 175.723 177.300 -0.088 0.000 1.209 226 P CA 0.063 63.119 63.100 -0.074 0.000 0.763 226 P CB 0.404 32.071 31.700 -0.056 0.000 0.816 227 L N 6.377 127.523 121.223 -0.128 0.000 2.257 227 L HA 0.319 nan 4.340 nan 0.000 0.290 227 L C -1.677 175.086 176.870 -0.179 0.000 1.044 227 L CA -1.178 53.575 54.840 -0.145 0.000 0.810 227 L CB 2.052 44.007 42.059 -0.173 0.000 1.193 227 L HN 0.479 8.621 8.230 -0.147 0.000 0.425 228 E N 6.268 126.395 120.200 -0.122 0.000 2.152 228 E HA 0.434 nan 4.350 nan 0.000 0.285 228 E C -0.826 175.711 176.600 -0.105 0.000 1.043 228 E CA -0.061 56.277 56.400 -0.102 0.000 0.839 228 E CB 0.187 29.859 29.700 -0.047 0.000 1.069 228 E HN 0.326 8.632 8.360 -0.090 0.000 0.399 229 L N 2.650 123.795 121.223 -0.130 0.000 2.242 229 L HA 0.487 nan 4.340 nan 0.000 0.261 229 L C -1.623 175.322 176.870 0.126 0.000 1.052 229 L CA -1.666 53.138 54.840 -0.060 0.000 0.972 229 L CB 4.007 45.910 42.059 -0.258 0.000 1.562 229 L HN 0.567 8.587 8.230 -0.157 0.116 0.509 230 V N -2.336 117.716 119.914 0.230 0.000 2.733 230 V HA 0.446 nan 4.120 nan 0.000 0.306 230 V C -2.176 174.034 176.094 0.194 0.000 1.084 230 V CA -2.416 60.006 62.300 0.205 0.000 0.905 230 V CB 2.916 34.789 31.823 0.084 0.000 1.010 230 V HN 0.063 8.387 8.190 0.222 0.000 0.424 231 D N 3.933 124.367 120.400 0.056 0.000 2.447 231 D HA 0.153 nan 4.640 nan 0.000 0.265 231 D C 1.535 177.760 176.300 -0.125 0.000 1.250 231 D CA -1.354 52.528 54.000 -0.197 0.000 1.046 231 D CB 1.019 41.588 40.800 -0.386 0.000 1.095 231 D HN 0.043 8.459 8.370 0.076 0.000 0.555 232 A N -2.491 120.238 122.820 -0.151 0.000 2.024 232 A HA -0.148 nan 4.320 nan 0.000 0.220 232 A C 0.989 178.563 177.584 -0.016 0.000 1.164 232 A CA 2.732 54.752 52.037 -0.028 0.000 0.643 232 A CB -0.525 18.497 19.000 0.036 0.000 0.806 232 A HN 0.375 8.378 8.150 -0.246 0.000 0.451 233 S N -2.949 112.725 115.700 -0.043 0.000 2.528 233 S HA -0.075 nan 4.470 nan 0.000 0.219 233 S C 0.882 175.473 174.600 -0.015 0.000 0.985 233 S CA 0.800 58.985 58.200 -0.026 0.000 0.914 233 S CB 1.223 64.402 63.200 -0.036 0.000 0.776 233 S HN -0.560 7.841 8.310 -0.078 -0.138 0.526 234 G N 1.519 110.311 108.800 -0.014 0.000 2.144 234 G HA2 -0.366 nan 3.960 nan 0.000 0.218 234 G HA3 -0.366 nan 3.960 nan 0.000 0.218 234 G C -1.202 173.704 174.900 0.009 0.000 0.988 234 G CA -0.238 44.862 45.100 0.001 0.000 0.659 234 G HN -0.348 7.882 8.290 -0.027 0.043 0.522 235 A N 0.500 123.323 122.820 0.005 0.000 2.316 235 A HA 0.157 nan 4.320 nan 0.000 0.284 235 A C -0.961 176.662 177.584 0.064 0.000 1.115 235 A CA -1.003 51.047 52.037 0.020 0.000 0.812 235 A CB 1.435 20.436 19.000 0.002 0.000 1.064 235 A HN -0.224 8.169 8.150 -0.015 -0.252 0.489 236 K N 2.288 122.731 120.400 0.071 0.000 2.447 236 K HA -0.149 nan 4.320 nan 0.000 0.281 236 K C -1.109 175.603 176.600 0.186 0.000 1.031 236 K CA 0.637 56.985 56.287 0.102 0.000 1.019 236 K CB 0.456 32.993 32.500 0.061 0.000 0.918 236 K HN 0.294 8.573 8.250 0.049 0.000 0.476 237 W N 8.620 129.900 121.300 -0.034 0.000 2.391 237 W HA 0.243 nan 4.660 nan 0.000 0.312 237 W C -2.320 174.180 176.519 -0.033 0.000 1.003 237 W CA -2.996 54.326 57.345 -0.038 0.000 1.375 237 W CB 0.891 30.318 29.460 -0.055 0.000 1.253 237 W HN 0.801 9.015 8.180 0.245 0.113 0.416 238 I N 8.161 128.753 120.570 0.038 0.000 2.337 238 I HA 0.281 nan 4.170 nan 0.000 0.291 238 I C -0.584 175.406 176.117 -0.212 0.000 1.046 238 I CA -1.795 59.437 61.300 -0.113 0.000 1.324 238 I CB -0.973 37.009 38.000 -0.030 0.000 1.409 238 I HN 0.169 8.479 8.210 0.167 0.000 0.494 239 V N 8.435 128.127 119.914 -0.370 0.000 2.472 239 V HA 0.230 nan 4.120 nan 0.000 0.290 239 V C -0.360 175.619 176.094 -0.192 0.000 1.037 239 V CA -1.041 61.054 62.300 -0.342 0.000 0.908 239 V CB 1.239 32.739 31.823 -0.540 0.000 0.985 239 V HN 0.775 8.732 8.190 -0.389 0.000 0.454 240 L N 4.226 125.373 121.223 -0.126 0.000 2.653 240 L HA 0.347 nan 4.340 nan 0.000 0.230 240 L C 0.057 176.867 176.870 -0.100 0.000 1.055 240 L CA 0.564 55.347 54.840 -0.094 0.000 0.880 240 L CB 1.555 43.580 42.059 -0.057 0.000 1.195 240 L HN -0.499 8.044 8.230 -0.105 -0.376 0.492 241 R N -2.529 117.911 120.500 -0.100 0.000 2.832 241 R HA 0.429 nan 4.340 nan 0.000 0.271 241 R C 1.704 177.914 176.300 -0.149 0.000 0.996 241 R CA -1.169 54.861 56.100 -0.116 0.000 0.977 241 R CB 1.916 32.170 30.300 -0.077 0.000 1.168 241 R HN -0.544 7.904 8.270 -0.088 -0.231 0.482 242 V N -1.349 118.430 119.914 -0.226 0.000 2.407 242 V HA -0.313 nan 4.120 nan 0.000 0.248 242 V C 0.846 176.860 176.094 -0.133 0.000 1.055 242 V CA 3.820 65.962 62.300 -0.263 0.000 1.049 242 V CB -0.659 30.819 31.823 -0.575 0.000 0.662 242 V HN 0.617 8.648 8.190 -0.265 0.000 0.455 243 D N -1.246 119.098 120.400 -0.094 0.000 2.265 243 D HA -0.188 nan 4.640 nan 0.000 0.208 243 D C 2.002 178.318 176.300 0.027 0.000 0.977 243 D CA 2.745 56.735 54.000 -0.017 0.000 0.871 243 D CB -0.493 40.305 40.800 -0.003 0.000 0.925 243 D HN 0.487 8.772 8.370 -0.120 0.014 0.485 244 E N -2.413 117.799 120.200 0.019 0.000 2.285 244 E HA -0.141 nan 4.350 nan 0.000 0.194 244 E C 0.383 177.076 176.600 0.155 0.000 0.997 244 E CA 1.550 58.006 56.400 0.094 0.000 0.845 244 E CB 0.655 30.392 29.700 0.062 0.000 0.782 244 E HN -0.556 7.629 8.360 -0.029 0.158 0.491 245 I N -3.180 117.422 120.570 0.052 0.000 4.312 245 I HA 0.111 nan 4.170 nan 0.000 0.324 245 I C 0.469 176.663 176.117 0.128 0.000 1.298 245 I CA -1.097 60.250 61.300 0.077 0.000 1.231 245 I CB 1.842 39.786 38.000 -0.093 0.000 1.152 245 I HN -0.669 7.433 8.210 -0.005 0.105 0.421 246 K N 1.715 122.165 120.400 0.083 0.000 2.152 246 K HA -0.178 nan 4.320 nan 0.000 0.206 246 K C -0.493 176.186 176.600 0.130 0.000 1.048 246 K CA 5.235 61.578 56.287 0.094 0.000 0.933 246 K CB -1.715 30.819 32.500 0.057 0.000 0.721 246 K HN -0.013 8.262 8.250 0.041 0.000 0.447 247 P HA -0.147 nan 4.420 nan 0.000 0.220 247 P C 0.076 177.490 177.300 0.190 0.000 1.148 247 P CA 2.059 65.244 63.100 0.143 0.000 0.803 247 P CB -0.336 31.443 31.700 0.132 0.000 0.782 248 D N -3.886 116.660 120.400 0.244 0.000 2.323 248 D HA 0.052 nan 4.640 nan 0.000 0.209 248 D C -0.767 175.779 176.300 0.409 0.000 0.973 248 D CA 1.138 55.338 54.000 0.334 0.000 0.874 248 D CB 0.996 41.996 40.800 0.334 0.000 0.930 248 D HN -0.201 8.287 8.370 0.236 0.023 0.521 249 V N -0.699 119.398 119.914 0.305 0.000 2.398 249 V HA 0.262 nan 4.120 nan 0.000 0.286 249 V C -0.905 175.260 176.094 0.118 0.000 1.026 249 V CA -1.066 61.372 62.300 0.231 0.000 0.868 249 V CB 0.733 32.677 31.823 0.201 0.000 0.982 249 V HN -0.657 7.509 8.190 0.242 0.170 0.443 250 A N 8.008 130.856 122.820 0.047 0.000 1.942 250 A HA 0.290 nan 4.320 nan 0.000 0.209 250 A C -0.651 176.943 177.584 0.016 0.000 1.214 250 A CA 1.522 53.572 52.037 0.022 0.000 0.686 250 A CB 1.555 20.548 19.000 -0.011 0.000 0.871 250 A HN 0.801 8.845 8.150 -0.010 0.100 0.460 251 L N -3.397 117.831 121.223 0.009 0.000 2.388 251 L HA 0.367 nan 4.340 nan 0.000 0.264 251 L C -1.727 175.275 176.870 0.220 0.000 0.998 251 L CA -1.242 53.652 54.840 0.090 0.000 0.817 251 L CB 4.100 46.208 42.059 0.081 0.000 1.338 251 L HN -0.471 7.722 8.230 -0.062 0.000 0.414 252 L N 0.234 121.557 121.223 0.167 0.000 2.317 252 L HA 0.367 nan 4.340 nan 0.000 0.281 252 L C -1.230 175.629 176.870 -0.019 0.000 1.024 252 L CA -1.541 53.329 54.840 0.049 0.000 0.810 252 L CB 1.849 43.902 42.059 -0.009 0.000 1.240 252 L HN 0.518 8.824 8.230 0.126 0.000 0.427 253 N N 1.938 120.313 118.700 -0.542 0.000 2.416 253 N HA -0.158 nan 4.740 nan 0.000 0.246 253 N C -1.105 174.261 175.510 -0.239 0.000 1.260 253 N CA 0.384 53.053 53.050 -0.635 0.000 0.897 253 N CB 0.876 38.538 38.487 -1.374 0.000 1.110 253 N HN -0.194 7.589 8.380 -0.995 0.000 0.439 254 Y N 4.030 124.231 120.300 -0.165 0.000 2.544 254 Y HA -0.229 nan 4.550 nan 0.000 0.330 254 Y C -0.978 174.807 175.900 -0.193 0.000 1.136 254 Y CA 1.700 59.724 58.100 -0.126 0.000 1.417 254 Y CB 0.459 38.871 38.460 -0.080 0.000 1.229 254 Y HN -0.497 7.847 8.280 0.107 0.000 0.532 255 V N 9.802 129.107 119.914 -1.015 0.000 2.525 255 V HA 0.166 nan 4.120 nan 0.000 0.299 255 V C -0.874 174.475 176.094 -1.242 0.000 1.034 255 V CA -1.169 60.561 62.300 -0.951 0.000 0.863 255 V CB 2.738 34.098 31.823 -0.771 0.000 0.999 255 V HN -0.434 7.177 8.190 -0.965 0.000 0.423 256 G N 2.950 111.204 108.800 -0.910 0.000 2.491 256 G HA2 0.025 nan 3.960 nan 0.000 0.242 256 G HA3 0.025 nan 3.960 nan 0.000 0.242 256 G C -0.832 173.851 174.900 -0.361 0.000 1.266 256 G CA 0.128 44.919 45.100 -0.515 0.000 0.844 256 G HN 0.202 8.091 8.290 -0.668 0.000 0.571 257 G N -0.070 108.681 108.800 -0.083 0.000 2.612 257 G HA2 -0.241 nan 3.960 nan 0.000 0.686 257 G HA3 -0.241 nan 3.960 nan 0.000 0.686 257 G C -2.034 172.998 174.900 0.221 0.000 1.274 257 G CA -0.961 44.191 45.100 0.087 0.000 0.849 257 G HN -0.139 8.126 8.290 -0.041 0.000 0.595 258 S N -2.122 113.642 115.700 0.107 0.000 2.632 258 S HA 0.271 nan 4.470 nan 0.000 0.267 258 S C -0.658 173.822 174.600 -0.199 0.000 1.276 258 S CA -0.410 57.785 58.200 -0.007 0.000 0.998 258 S CB 1.160 64.342 63.200 -0.031 0.000 0.953 258 S HN 0.083 8.440 8.310 0.077 0.000 0.547 259 c N -1.413 117.009 118.600 -0.297 0.000 3.332 259 c HA 0.257 nan 4.570 nan 0.000 0.329 259 c C -1.306 172.579 174.090 -0.341 0.000 1.434 259 c CA -1.918 54.134 56.329 -0.462 0.000 1.314 259 c CB 3.694 45.741 42.510 -0.771 0.000 1.664 259 c HN -0.016 8.097 8.230 -0.195 0.000 0.457 260 Q N 1.330 120.871 119.800 -0.431 0.000 2.324 260 Q HA 0.109 nan 4.340 nan 0.000 0.257 260 Q C 1.307 176.934 176.000 -0.622 0.000 1.080 260 Q CA -0.085 55.383 55.803 -0.560 0.000 0.907 260 Q CB 0.180 28.404 28.738 -0.856 0.000 1.274 260 Q HN 0.521 8.547 8.270 -0.407 0.000 0.434 261 T N 1.844 116.184 114.554 -0.358 0.000 2.995 261 T HA -0.067 nan 4.350 nan 0.000 0.269 261 T C 0.203 174.779 174.700 -0.206 0.000 1.091 261 T CA 1.521 63.478 62.100 -0.239 0.000 1.128 261 T CB 0.226 69.011 68.868 -0.137 0.000 0.891 261 T HN 0.405 8.475 8.240 -0.283 0.000 0.492 262 T N 0.000 114.411 114.554 -0.238 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.023 62.100 -0.129 0.000 1.349 262 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 262 T HN 0.000 8.204 8.240 -0.294 -0.140 0.658