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 3n3b_1_A DATA FIRST_RESID 5 DATA SEQUENCE RISAINWNKI SDDKDLEVWN RLTSNFWLPE KVPLSNDIPA WQTLTVVEQQ DATA SEQUENCE LTMRVFTGLT LLDTLQNVIG APSLMPDALT PHEEAVLSNI SFMEAVHARS DATA SEQUENCE YSSIFSTLCQ TKDVDAAYAW SEENAPLQRK AQIIQQHYRG DDPLKKKIAS DATA SEQUENCE VFLESFLFYS GFWLPMYFSS RGKLTNTADL IRLIIRDEAV HGYYIGYKYQ DATA SEQUENCE KNMEKISLGQ REELKSFAFD LLLELYDNEL QYTDELYAET PWADDVKAFL DATA SEQUENCE CYNANKALMN LGYEPLFPAE MAEVNPAILA ALSP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.285 176.300 -0.024 0.000 0.893 5 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 5 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 6 I N 1.890 122.445 120.570 -0.025 0.000 2.353 6 I HA 0.441 4.611 4.170 -0.001 0.000 0.293 6 I C -0.104 175.991 176.117 -0.036 0.000 0.992 6 I CA -0.157 61.124 61.300 -0.032 0.000 1.268 6 I CB 1.300 39.283 38.000 -0.027 0.000 1.387 6 I HN 0.270 nan 8.210 nan 0.000 0.478 7 S N 4.453 120.123 115.700 -0.050 0.000 2.537 7 S HA 0.734 5.203 4.470 -0.001 0.000 0.301 7 S C -0.063 174.498 174.600 -0.066 0.000 1.092 7 S CA -0.619 57.549 58.200 -0.054 0.000 1.048 7 S CB 1.412 64.575 63.200 -0.061 0.000 1.053 7 S HN 0.719 nan 8.310 nan 0.000 0.501 8 A N 4.495 127.283 122.820 -0.052 0.000 2.492 8 A HA 0.324 4.643 4.320 -0.001 0.000 0.254 8 A C 0.261 177.796 177.584 -0.082 0.000 1.091 8 A CA -0.184 51.823 52.037 -0.049 0.000 0.768 8 A CB -0.375 18.610 19.000 -0.025 0.000 1.028 8 A HN 0.923 nan 8.150 nan 0.000 0.498 9 I N 2.713 123.221 120.570 -0.104 0.000 2.648 9 I HA 0.046 4.216 4.170 -0.001 0.000 0.284 9 I C -0.007 176.039 176.117 -0.118 0.000 1.153 9 I CA 0.048 61.221 61.300 -0.212 0.000 1.426 9 I CB 0.369 38.204 38.000 -0.274 0.000 1.381 9 I HN 0.690 nan 8.210 nan 0.000 0.571 10 N N 7.062 125.667 118.700 -0.158 0.000 2.524 10 N HA 0.164 4.903 4.740 -0.001 0.000 0.261 10 N C -0.464 175.094 175.510 0.080 0.000 0.998 10 N CA -0.463 52.592 53.050 0.008 0.000 0.915 10 N CB 0.740 39.234 38.487 0.013 0.000 1.187 10 N HN 0.585 nan 8.380 nan 0.000 0.507 11 W N 1.754 123.099 121.300 0.075 0.000 3.180 11 W HA 0.223 4.883 4.660 -0.001 0.000 0.254 11 W C 0.987 177.487 176.519 -0.032 0.000 1.318 11 W CA -0.244 57.114 57.345 0.021 0.000 1.608 11 W CB 0.308 29.726 29.460 -0.070 0.000 1.124 11 W HN 0.450 nan 8.180 nan 0.000 0.694 12 N N 0.199 118.991 118.700 0.153 0.000 2.236 12 N HA 0.022 4.761 4.740 -0.001 0.000 0.196 12 N C 0.342 175.871 175.510 0.031 0.000 1.114 12 N CA 0.458 53.555 53.050 0.079 0.000 0.859 12 N CB 0.222 38.752 38.487 0.071 0.000 0.982 12 N HN 0.018 nan 8.380 nan 0.000 0.493 13 K N 1.421 121.830 120.400 0.015 0.000 2.961 13 K HA 0.282 4.602 4.320 -0.001 0.000 0.187 13 K C -0.453 176.102 176.600 -0.074 0.000 1.110 13 K CA -0.391 55.892 56.287 -0.007 0.000 0.968 13 K CB 0.948 33.458 32.500 0.018 0.000 1.287 13 K HN -0.059 nan 8.250 nan 0.000 0.578 14 I N 1.352 121.822 120.570 -0.166 0.000 2.471 14 I HA 0.024 4.194 4.170 -0.001 0.000 0.286 14 I C 1.474 177.498 176.117 -0.155 0.000 1.079 14 I CA 0.409 61.510 61.300 -0.332 0.000 1.398 14 I CB 1.102 38.947 38.000 -0.259 0.000 1.403 14 I HN 0.204 nan 8.210 nan 0.000 0.530 15 S N 3.583 119.204 115.700 -0.131 0.000 2.356 15 S HA -0.036 4.434 4.470 -0.001 0.000 0.219 15 S C 0.577 175.172 174.600 -0.009 0.000 1.036 15 S CA 0.641 58.822 58.200 -0.031 0.000 0.965 15 S CB 0.096 63.303 63.200 0.013 0.000 0.864 15 S HN 0.697 nan 8.310 nan 0.000 0.471 16 D N 0.984 121.386 120.400 0.002 0.000 2.414 16 D HA 0.233 4.872 4.640 -0.001 0.000 0.232 16 D C -0.172 176.159 176.300 0.052 0.000 1.070 16 D CA -0.370 53.669 54.000 0.066 0.000 0.839 16 D CB 1.020 41.907 40.800 0.146 0.000 1.079 16 D HN -0.105 nan 8.370 nan 0.000 0.521 17 D N 2.603 123.032 120.400 0.048 0.000 2.221 17 D HA -0.163 4.477 4.640 -0.001 0.000 0.204 17 D C 1.351 177.698 176.300 0.077 0.000 0.982 17 D CA 0.929 54.956 54.000 0.044 0.000 0.857 17 D CB 0.496 41.319 40.800 0.040 0.000 0.934 17 D HN 0.294 nan 8.370 nan 0.000 0.475 18 K N 0.841 121.292 120.400 0.084 0.000 2.209 18 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 18 K C 1.455 178.209 176.600 0.256 0.000 1.048 18 K CA 0.695 57.044 56.287 0.103 0.000 0.940 18 K CB -0.078 32.343 32.500 -0.132 0.000 0.729 18 K HN 0.075 nan 8.250 nan 0.000 0.451 19 D N 0.065 120.635 120.400 0.283 0.000 2.104 19 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 19 D C 1.774 178.253 176.300 0.298 0.000 0.994 19 D CA 0.963 55.153 54.000 0.316 0.000 0.830 19 D CB -0.228 40.703 40.800 0.217 0.000 0.959 19 D HN 0.068 nan 8.370 nan 0.000 0.452 20 L N 1.097 122.469 121.223 0.250 0.000 2.093 20 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 20 L C 2.142 179.188 176.870 0.293 0.000 1.085 20 L CA 1.658 56.702 54.840 0.341 0.000 0.755 20 L CB -0.388 41.806 42.059 0.226 0.000 0.904 20 L HN -0.051 nan 8.230 nan 0.000 0.435 21 E N -1.100 119.215 120.200 0.192 0.000 2.058 21 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 21 E C 2.037 178.712 176.600 0.125 0.000 0.997 21 E CA 1.784 58.265 56.400 0.136 0.000 0.801 21 E CB 0.003 29.765 29.700 0.102 0.000 0.746 21 E HN 0.399 nan 8.360 nan 0.000 0.450 22 V N 0.890 120.880 119.914 0.127 0.000 2.488 22 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 22 V C 1.907 178.038 176.094 0.062 0.000 1.046 22 V CA 1.420 63.741 62.300 0.036 0.000 1.053 22 V CB -0.644 31.073 31.823 -0.176 0.000 0.679 22 V HN 0.558 nan 8.190 nan 0.000 0.458 23 W N 1.662 122.958 121.300 -0.007 0.000 2.333 23 W HA -0.246 4.413 4.660 -0.001 0.000 0.316 23 W C 2.161 178.681 176.519 0.002 0.000 1.215 23 W CA 2.160 59.525 57.345 0.033 0.000 1.278 23 W CB -0.512 29.037 29.460 0.149 0.000 1.154 23 W HN 0.325 nan 8.180 nan 0.000 0.486 24 N N 0.777 119.543 118.700 0.109 0.000 2.166 24 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 24 N C 1.755 177.221 175.510 -0.074 0.000 1.019 24 N CA 1.853 54.891 53.050 -0.020 0.000 0.856 24 N CB -0.680 37.868 38.487 0.101 0.000 0.993 24 N HN 0.121 nan 8.380 nan 0.000 0.426 25 R N 1.076 121.561 120.500 -0.024 0.000 2.075 25 R HA 0.118 4.458 4.340 -0.001 0.000 0.232 25 R C 2.131 178.413 176.300 -0.028 0.000 1.126 25 R CA 0.957 57.045 56.100 -0.019 0.000 0.963 25 R CB -0.614 29.685 30.300 -0.001 0.000 0.858 25 R HN 0.194 nan 8.270 nan 0.000 0.435 26 L N -0.200 120.993 121.223 -0.050 0.000 2.072 26 L HA -0.081 4.258 4.340 -0.001 0.000 0.205 26 L C 2.345 179.169 176.870 -0.076 0.000 1.079 26 L CA 1.776 56.603 54.840 -0.022 0.000 0.752 26 L CB -0.730 41.334 42.059 0.007 0.000 0.906 26 L HN 0.435 nan 8.230 nan 0.000 0.436 27 T N -3.587 110.799 114.554 -0.279 0.000 2.904 27 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 27 T C 1.944 176.565 174.700 -0.132 0.000 1.059 27 T CA 1.124 63.025 62.100 -0.331 0.000 1.137 27 T CB -0.420 67.978 68.868 -0.783 0.000 0.879 27 T HN 0.391 nan 8.240 nan 0.000 0.467 28 S N 1.438 117.075 115.700 -0.106 0.000 2.489 28 S HA 0.073 4.542 4.470 -0.001 0.000 0.228 28 S C 1.503 176.135 174.600 0.054 0.000 0.995 28 S CA 0.219 58.405 58.200 -0.023 0.000 0.934 28 S CB -0.796 62.384 63.200 -0.033 0.000 0.771 28 S HN 0.657 nan 8.310 nan 0.000 0.522 29 N N 0.509 119.253 118.700 0.074 0.000 2.313 29 N HA 0.247 4.987 4.740 -0.001 0.000 0.207 29 N C -0.488 175.171 175.510 0.248 0.000 1.141 29 N CA -0.378 52.749 53.050 0.129 0.000 0.830 29 N CB 0.029 38.575 38.487 0.098 0.000 1.008 29 N HN 0.421 nan 8.380 nan 0.000 0.481 30 F N 3.117 123.110 119.950 0.071 0.000 2.607 30 F HA 0.015 4.541 4.527 -0.000 0.000 0.374 30 F C 0.085 175.982 175.800 0.162 0.000 1.104 30 F CA -0.092 57.936 58.000 0.047 0.000 1.296 30 F CB 0.340 39.332 39.000 -0.013 0.000 1.085 30 F HN 0.077 nan 8.300 nan 0.000 0.584 31 W N 6.429 127.156 121.300 -0.956 0.000 3.137 31 W HA 0.657 5.317 4.660 -0.000 0.000 0.324 31 W C -2.684 173.327 176.519 -0.847 0.000 1.253 31 W CA -1.461 55.464 57.345 -0.700 0.000 1.183 31 W CB 0.688 29.947 29.460 -0.336 0.000 1.424 31 W HN 0.523 nan 8.180 nan 0.000 0.566 32 L N 2.400 123.454 121.223 -0.282 0.000 2.370 32 L HA 0.384 4.723 4.340 -0.001 0.000 0.266 32 L C -1.204 175.742 176.870 0.128 0.000 1.002 32 L CA -2.166 52.514 54.840 -0.267 0.000 0.818 32 L CB 3.119 45.066 42.059 -0.187 0.000 1.325 32 L HN 0.098 nan 8.230 nan 0.000 0.418 33 P HA -0.142 nan 4.420 nan 0.000 0.219 33 P C 0.692 178.016 177.300 0.039 0.000 1.146 33 P CA 1.128 64.309 63.100 0.136 0.000 0.808 33 P CB 0.426 32.147 31.700 0.035 0.000 0.779 34 E N 0.317 120.526 120.200 0.015 0.000 2.268 34 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 34 E C 1.839 178.446 176.600 0.012 0.000 0.995 34 E CA 0.998 57.402 56.400 0.006 0.000 0.836 34 E CB -0.531 29.173 29.700 0.006 0.000 0.763 34 E HN 0.347 nan 8.360 nan 0.000 0.491 35 K N -0.091 120.326 120.400 0.029 0.000 2.365 35 K HA 0.040 4.359 4.320 -0.001 0.000 0.199 35 K C -0.079 176.520 176.600 -0.002 0.000 1.045 35 K CA 0.266 56.568 56.287 0.024 0.000 0.962 35 K CB 0.438 32.965 32.500 0.045 0.000 0.759 35 K HN -0.044 nan 8.250 nan 0.000 0.469 36 V N 3.859 123.766 119.914 -0.012 0.000 2.432 36 V HA 0.108 4.228 4.120 -0.001 0.000 0.275 36 V C -2.167 173.902 176.094 -0.041 0.000 1.043 36 V CA -1.788 60.484 62.300 -0.046 0.000 0.925 36 V CB 1.004 32.779 31.823 -0.079 0.000 0.985 36 V HN 0.082 nan 8.190 nan 0.000 0.466 37 P HA 0.183 nan 4.420 nan 0.000 0.249 37 P C 0.722 177.996 177.300 -0.043 0.000 1.737 37 P CA 0.026 63.105 63.100 -0.036 0.000 1.128 37 P CB 0.342 32.023 31.700 -0.031 0.000 1.942 38 L N 1.294 122.487 121.223 -0.051 0.000 2.291 38 L HA -0.141 4.198 4.340 -0.001 0.000 0.214 38 L C 2.447 179.285 176.870 -0.054 0.000 1.120 38 L CA 1.386 56.189 54.840 -0.063 0.000 0.799 38 L CB -0.633 41.375 42.059 -0.085 0.000 0.925 38 L HN 0.261 nan 8.230 nan 0.000 0.446 39 S N -1.058 114.617 115.700 -0.041 0.000 2.447 39 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 39 S C 1.411 175.999 174.600 -0.019 0.000 1.006 39 S CA 1.178 59.359 58.200 -0.032 0.000 0.957 39 S CB -0.719 62.467 63.200 -0.023 0.000 0.773 39 S HN 0.537 nan 8.310 nan 0.000 0.507 40 N N 1.346 120.034 118.700 -0.020 0.000 2.571 40 N HA 0.023 4.762 4.740 -0.001 0.000 0.189 40 N C 0.289 175.796 175.510 -0.005 0.000 1.154 40 N CA 0.721 53.763 53.050 -0.012 0.000 0.907 40 N CB -0.007 38.469 38.487 -0.018 0.000 0.977 40 N HN 0.357 nan 8.380 nan 0.000 0.449 41 D N 0.090 120.488 120.400 -0.003 0.000 2.360 41 D HA 0.134 4.774 4.640 -0.001 0.000 0.210 41 D C 1.657 177.995 176.300 0.064 0.000 1.047 41 D CA 0.038 54.050 54.000 0.020 0.000 0.854 41 D CB 0.308 41.114 40.800 0.011 0.000 0.936 41 D HN 0.252 nan 8.370 nan 0.000 0.514 42 I N 1.409 122.007 120.570 0.046 0.000 2.208 42 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 42 I C -0.616 175.573 176.117 0.119 0.000 1.097 42 I CA 1.142 62.494 61.300 0.087 0.000 1.363 42 I CB -1.283 36.741 38.000 0.040 0.000 1.051 42 I HN -0.011 nan 8.210 nan 0.000 0.413 43 P HA -0.123 nan 4.420 nan 0.000 0.220 43 P C 1.322 178.648 177.300 0.044 0.000 1.148 43 P CA 1.485 64.615 63.100 0.049 0.000 0.803 43 P CB 0.025 31.739 31.700 0.023 0.000 0.782 44 A N -1.347 121.503 122.820 0.050 0.000 1.975 44 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 44 A C 2.064 179.665 177.584 0.029 0.000 1.170 44 A CA 0.482 52.528 52.037 0.015 0.000 0.656 44 A CB -1.726 17.271 19.000 -0.005 0.000 0.821 44 A HN 0.280 nan 8.150 nan 0.000 0.449 45 W N 0.920 122.172 121.300 -0.081 0.000 2.425 45 W HA -0.160 4.500 4.660 -0.000 0.000 0.277 45 W C 1.895 178.384 176.519 -0.050 0.000 1.231 45 W CA 1.731 59.032 57.345 -0.073 0.000 1.248 45 W CB -0.122 29.318 29.460 -0.033 0.000 1.117 45 W HN 0.584 nan 8.180 nan 0.000 0.568 46 Q N 0.351 120.170 119.800 0.031 0.000 2.079 46 Q HA -0.192 4.148 4.340 -0.001 0.000 0.200 46 Q C 2.157 178.084 176.000 -0.122 0.000 0.974 46 Q CA 2.701 58.477 55.803 -0.044 0.000 0.840 46 Q CB -0.384 28.371 28.738 0.028 0.000 0.898 46 Q HN 0.240 nan 8.270 nan 0.000 0.430 47 T N -1.328 113.163 114.554 -0.105 0.000 3.035 47 T HA 0.063 4.413 4.350 -0.001 0.000 0.268 47 T C 1.049 175.666 174.700 -0.139 0.000 1.109 47 T CA 0.022 62.063 62.100 -0.098 0.000 1.119 47 T CB -0.222 68.605 68.868 -0.068 0.000 0.900 47 T HN 0.103 nan 8.240 nan 0.000 0.503 48 L N 3.074 124.152 121.223 -0.241 0.000 2.461 48 L HA 0.280 4.620 4.340 -0.001 0.000 0.272 48 L C 1.257 177.986 176.870 -0.234 0.000 1.197 48 L CA -0.696 53.983 54.840 -0.270 0.000 0.836 48 L CB 0.398 42.170 42.059 -0.479 0.000 1.105 48 L HN 0.314 nan 8.230 nan 0.000 0.477 49 T N -1.140 113.334 114.554 -0.134 0.000 2.766 49 T HA 0.153 4.503 4.350 -0.001 0.000 0.295 49 T C 1.318 175.925 174.700 -0.156 0.000 1.024 49 T CA -0.943 61.090 62.100 -0.111 0.000 1.018 49 T CB 1.173 70.011 68.868 -0.050 0.000 1.002 49 T HN 0.279 nan 8.240 nan 0.000 0.532 50 V N 1.504 121.342 119.914 -0.126 0.000 2.332 50 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 50 V C 2.811 178.837 176.094 -0.113 0.000 1.055 50 V CA 1.589 63.817 62.300 -0.121 0.000 1.038 50 V CB -1.041 30.731 31.823 -0.084 0.000 0.651 50 V HN 0.823 nan 8.190 nan 0.000 0.450 51 V N -0.028 119.828 119.914 -0.097 0.000 2.287 51 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 51 V C 2.444 178.499 176.094 -0.064 0.000 1.053 51 V CA 2.294 64.535 62.300 -0.100 0.000 1.027 51 V CB -0.677 31.080 31.823 -0.109 0.000 0.646 51 V HN 0.606 nan 8.190 nan 0.000 0.447 52 E N -0.489 119.710 120.200 -0.002 0.000 2.110 52 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 52 E C 2.363 178.989 176.600 0.043 0.000 0.988 52 E CA 1.251 57.738 56.400 0.145 0.000 0.804 52 E CB -0.134 29.712 29.700 0.243 0.000 0.745 52 E HN 0.673 nan 8.360 nan 0.000 0.458 53 Q N 0.418 120.113 119.800 -0.176 0.000 2.046 53 Q HA -0.209 4.130 4.340 -0.001 0.000 0.200 53 Q C 2.256 178.279 176.000 0.038 0.000 0.975 53 Q CA 1.229 56.867 55.803 -0.275 0.000 0.836 53 Q CB -0.098 28.342 28.738 -0.498 0.000 0.896 53 Q HN 0.273 nan 8.270 nan 0.000 0.428 54 Q N 0.534 120.306 119.800 -0.047 0.000 2.084 54 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 54 Q C 2.093 177.991 176.000 -0.170 0.000 0.978 54 Q CA 1.026 56.769 55.803 -0.100 0.000 0.844 54 Q CB -0.032 28.606 28.738 -0.166 0.000 0.898 54 Q HN 0.290 nan 8.270 nan 0.000 0.426 55 L N 0.343 121.474 121.223 -0.153 0.000 2.046 55 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 55 L C 2.068 178.851 176.870 -0.146 0.000 1.077 55 L CA 2.182 56.884 54.840 -0.230 0.000 0.747 55 L CB -0.875 41.087 42.059 -0.162 0.000 0.896 55 L HN 0.171 nan 8.230 nan 0.000 0.432 56 T N -0.328 114.273 114.554 0.079 0.000 2.684 56 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 56 T C 1.913 176.724 174.700 0.185 0.000 1.036 56 T CA 2.239 64.459 62.100 0.199 0.000 1.148 56 T CB -0.268 68.948 68.868 0.580 0.000 0.863 56 T HN 0.323 nan 8.240 nan 0.000 0.436 57 M N 0.291 120.052 119.600 0.268 0.000 2.175 57 M HA -0.015 4.464 4.480 -0.001 0.000 0.264 57 M C 2.535 178.863 176.300 0.046 0.000 1.063 57 M CA 1.454 56.920 55.300 0.277 0.000 1.119 57 M CB -0.266 32.409 32.600 0.126 0.000 1.377 57 M HN 0.082 nan 8.290 nan 0.000 0.415 58 R N -0.517 119.900 120.500 -0.138 0.000 2.115 58 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 58 R C 2.138 178.345 176.300 -0.156 0.000 1.111 58 R CA 0.982 56.949 56.100 -0.223 0.000 0.976 58 R CB -0.425 29.513 30.300 -0.604 0.000 0.870 58 R HN 0.218 nan 8.270 nan 0.000 0.445 59 V N 0.352 120.109 119.914 -0.261 0.000 2.295 59 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 59 V C 1.807 177.709 176.094 -0.320 0.000 1.049 59 V CA 1.767 63.853 62.300 -0.357 0.000 1.024 59 V CB -0.392 31.103 31.823 -0.548 0.000 0.648 59 V HN 0.154 nan 8.190 nan 0.000 0.447 60 F N 0.970 120.888 119.950 -0.054 0.000 2.367 60 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 60 F C 2.693 178.416 175.800 -0.129 0.000 1.094 60 F CA 1.418 59.302 58.000 -0.193 0.000 1.409 60 F CB -1.518 37.412 39.000 -0.117 0.000 1.064 60 F HN 0.308 nan 8.300 nan 0.000 0.528 61 T N -2.730 111.917 114.554 0.156 0.000 2.867 61 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 61 T C 2.410 177.097 174.700 -0.021 0.000 1.057 61 T CA 1.155 63.200 62.100 -0.092 0.000 1.136 61 T CB -1.112 67.515 68.868 -0.401 0.000 0.874 61 T HN 0.274 nan 8.240 nan 0.000 0.466 62 G N 1.686 110.481 108.800 -0.009 0.000 2.402 62 G HA2 0.007 3.967 3.960 -0.001 0.000 0.216 62 G HA3 0.007 3.967 3.960 -0.001 0.000 0.216 62 G C 1.516 176.327 174.900 -0.149 0.000 1.162 62 G CA 0.544 45.639 45.100 -0.007 0.000 0.777 62 G HN 0.518 nan 8.290 nan 0.000 0.539 63 L N 0.736 121.784 121.223 -0.291 0.000 2.201 63 L HA -0.039 4.301 4.340 -0.001 0.000 0.212 63 L C 3.058 179.851 176.870 -0.128 0.000 1.105 63 L CA 1.217 55.783 54.840 -0.457 0.000 0.775 63 L CB -0.649 41.022 42.059 -0.647 0.000 0.913 63 L HN 0.173 nan 8.230 nan 0.000 0.440 64 T N 0.405 114.924 114.554 -0.058 0.000 2.777 64 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 64 T C 1.863 176.731 174.700 0.280 0.000 1.040 64 T CA 1.166 63.447 62.100 0.301 0.000 1.141 64 T CB -0.220 68.877 68.868 0.382 0.000 0.868 64 T HN 0.143 nan 8.240 nan 0.000 0.444 65 L N 0.945 122.277 121.223 0.181 0.000 2.046 65 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 65 L C 2.076 179.050 176.870 0.173 0.000 1.077 65 L CA 1.659 56.597 54.840 0.163 0.000 0.747 65 L CB -0.560 41.559 42.059 0.102 0.000 0.896 65 L HN 0.235 nan 8.230 nan 0.000 0.432 66 L N -1.155 120.162 121.223 0.157 0.000 2.179 66 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 66 L C 2.137 179.276 176.870 0.448 0.000 1.096 66 L CA 0.795 55.789 54.840 0.257 0.000 0.779 66 L CB -0.752 41.387 42.059 0.132 0.000 0.922 66 L HN 0.243 nan 8.230 nan 0.000 0.443 67 D N -0.291 120.426 120.400 0.528 0.000 2.183 67 D HA -0.111 4.529 4.640 -0.001 0.000 0.203 67 D C 2.108 178.591 176.300 0.305 0.000 0.969 67 D CA 1.405 55.698 54.000 0.487 0.000 0.842 67 D CB 0.182 41.347 40.800 0.608 0.000 0.957 67 D HN 0.264 nan 8.370 nan 0.000 0.484 68 T N 1.361 116.078 114.554 0.271 0.000 2.821 68 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 68 T C 1.965 176.763 174.700 0.164 0.000 1.046 68 T CA 0.439 62.655 62.100 0.193 0.000 1.139 68 T CB -0.205 68.774 68.868 0.185 0.000 0.871 68 T HN 0.068 nan 8.240 nan 0.000 0.454 69 L N 1.192 122.530 121.223 0.191 0.000 2.046 69 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 69 L C 2.374 179.334 176.870 0.149 0.000 1.077 69 L CA 1.734 56.683 54.840 0.182 0.000 0.747 69 L CB -0.668 41.529 42.059 0.231 0.000 0.896 69 L HN 0.072 nan 8.230 nan 0.000 0.432 70 Q N -0.414 119.496 119.800 0.182 0.000 2.119 70 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 70 Q C 2.116 178.147 176.000 0.051 0.000 0.972 70 Q CA 1.663 57.538 55.803 0.119 0.000 0.847 70 Q CB -0.618 28.232 28.738 0.186 0.000 0.903 70 Q HN 0.678 nan 8.270 nan 0.000 0.433 71 N N 0.243 118.990 118.700 0.078 0.000 2.080 71 N HA -0.122 4.617 4.740 -0.001 0.000 0.189 71 N C 1.686 177.217 175.510 0.035 0.000 1.036 71 N CA 1.497 54.577 53.050 0.050 0.000 0.846 71 N CB -0.061 38.462 38.487 0.060 0.000 1.015 71 N HN -0.023 nan 8.380 nan 0.000 0.423 72 V N 0.114 120.054 119.914 0.044 0.000 2.346 72 V HA -0.021 4.098 4.120 -0.001 0.000 0.244 72 V C 2.036 178.132 176.094 0.003 0.000 1.037 72 V CA 1.490 63.811 62.300 0.035 0.000 1.029 72 V CB -0.278 31.577 31.823 0.054 0.000 0.663 72 V HN 0.314 nan 8.190 nan 0.000 0.454 73 I N -0.781 119.776 120.570 -0.023 0.000 3.443 73 I HA 0.215 4.384 4.170 -0.001 0.000 0.277 73 I C 2.483 178.408 176.117 -0.321 0.000 1.169 73 I CA 0.944 62.191 61.300 -0.089 0.000 1.419 73 I CB -0.780 37.223 38.000 0.005 0.000 1.331 73 I HN 0.308 nan 8.210 nan 0.000 0.458 74 G N 1.481 110.018 108.800 -0.438 0.000 2.739 74 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.216 74 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.216 74 G C 1.788 176.405 174.900 -0.472 0.000 1.298 74 G CA 1.390 46.000 45.100 -0.817 0.000 0.804 74 G HN 0.446 nan 8.290 nan 0.000 0.623 75 A N 1.399 124.109 122.820 -0.182 0.000 1.902 75 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 75 A C 0.846 178.396 177.584 -0.056 0.000 1.181 75 A CA 2.225 54.216 52.037 -0.076 0.000 0.623 75 A CB -1.224 17.761 19.000 -0.025 0.000 0.818 75 A HN 0.418 nan 8.150 nan 0.000 0.443 76 P HA -0.126 nan 4.420 nan 0.000 0.220 76 P C 1.731 179.014 177.300 -0.029 0.000 1.148 76 P CA 1.781 64.865 63.100 -0.026 0.000 0.803 76 P CB -0.168 31.521 31.700 -0.019 0.000 0.782 77 S N -1.107 114.549 115.700 -0.074 0.000 2.481 77 S HA -0.044 4.426 4.470 -0.001 0.000 0.231 77 S C 1.706 176.317 174.600 0.018 0.000 0.996 77 S CA 0.796 58.980 58.200 -0.027 0.000 0.942 77 S CB -1.413 61.762 63.200 -0.043 0.000 0.768 77 S HN 0.111 nan 8.310 nan 0.000 0.520 78 L N -0.090 121.139 121.223 0.010 0.000 2.446 78 L HA 0.229 4.569 4.340 -0.001 0.000 0.219 78 L C 2.588 179.483 176.870 0.042 0.000 1.116 78 L CA 0.383 55.250 54.840 0.045 0.000 0.844 78 L CB -0.527 41.567 42.059 0.058 0.000 0.970 78 L HN 0.295 nan 8.230 nan 0.000 0.457 79 M N 0.222 119.842 119.600 0.034 0.000 2.117 79 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 79 M C -0.368 175.947 176.300 0.025 0.000 1.065 79 M CA 2.002 57.324 55.300 0.036 0.000 1.114 79 M CB -1.201 31.418 32.600 0.033 0.000 1.361 79 M HN 0.085 nan 8.290 nan 0.000 0.408 80 P HA -0.095 nan 4.420 nan 0.000 0.226 80 P C 0.027 177.333 177.300 0.010 0.000 1.153 80 P CA 1.108 64.216 63.100 0.014 0.000 0.777 80 P CB -0.066 31.644 31.700 0.016 0.000 0.794 81 D N -0.977 119.433 120.400 0.016 0.000 2.363 81 D HA 0.151 4.790 4.640 -0.001 0.000 0.214 81 D C 0.644 176.945 176.300 0.002 0.000 1.093 81 D CA -0.017 53.988 54.000 0.009 0.000 0.837 81 D CB 0.116 40.927 40.800 0.019 0.000 0.948 81 D HN 0.067 nan 8.370 nan 0.000 0.507 82 A N 0.793 123.619 122.820 0.010 0.000 2.477 82 A HA 0.158 4.478 4.320 -0.001 0.000 0.246 82 A C 1.379 178.960 177.584 -0.005 0.000 1.078 82 A CA -0.151 51.894 52.037 0.013 0.000 0.770 82 A CB 0.355 19.374 19.000 0.032 0.000 1.011 82 A HN 0.165 nan 8.150 nan 0.000 0.494 83 L N 1.712 122.929 121.223 -0.009 0.000 2.131 83 L HA 0.034 4.373 4.340 -0.001 0.000 0.206 83 L C 1.451 178.317 176.870 -0.007 0.000 1.087 83 L CA 1.427 56.256 54.840 -0.019 0.000 0.767 83 L CB -0.443 41.596 42.059 -0.034 0.000 0.917 83 L HN 0.909 nan 8.230 nan 0.000 0.441 84 T N -5.131 109.431 114.554 0.013 0.000 2.924 84 T HA 0.351 4.701 4.350 -0.001 0.000 0.291 84 T C -2.132 172.530 174.700 -0.063 0.000 1.045 84 T CA -1.983 60.122 62.100 0.007 0.000 1.015 84 T CB 1.911 70.840 68.868 0.102 0.000 1.103 84 T HN -0.246 nan 8.240 nan 0.000 0.496 85 P HA -0.077 nan 4.420 nan 0.000 0.222 85 P C 0.807 177.849 177.300 -0.429 0.000 1.147 85 P CA 1.256 64.159 63.100 -0.328 0.000 0.790 85 P CB -0.142 31.277 31.700 -0.468 0.000 0.780 86 H N -0.325 118.554 119.070 -0.318 0.000 2.462 86 H HA -0.008 4.547 4.556 -0.001 0.000 0.292 86 H C 2.232 177.508 175.328 -0.087 0.000 1.049 86 H CA 1.102 56.868 56.048 -0.469 0.000 1.334 86 H CB -0.383 28.986 29.762 -0.656 0.000 1.404 86 H HN 0.248 nan 8.280 nan 0.000 0.544 87 E N 1.264 121.548 120.200 0.140 0.000 2.106 87 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 87 E C 1.519 178.242 176.600 0.204 0.000 0.984 87 E CA 0.895 57.454 56.400 0.265 0.000 0.806 87 E CB 0.152 29.985 29.700 0.222 0.000 0.750 87 E HN 0.590 nan 8.360 nan 0.000 0.458 88 E N 0.065 120.320 120.200 0.093 0.000 2.110 88 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 88 E C 1.972 178.647 176.600 0.125 0.000 0.988 88 E CA 1.009 57.456 56.400 0.078 0.000 0.804 88 E CB -0.097 29.608 29.700 0.009 0.000 0.745 88 E HN 0.335 nan 8.360 nan 0.000 0.458 89 A N 0.708 123.613 122.820 0.140 0.000 1.898 89 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 89 A C 2.459 180.303 177.584 0.433 0.000 1.181 89 A CA 0.902 53.094 52.037 0.257 0.000 0.620 89 A CB -0.483 18.673 19.000 0.260 0.000 0.819 89 A HN 0.113 nan 8.150 nan 0.000 0.442 90 V N 0.158 120.329 119.914 0.429 0.000 2.407 90 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 90 V C 2.503 178.737 176.094 0.233 0.000 1.055 90 V CA 1.878 64.415 62.300 0.396 0.000 1.049 90 V CB -0.720 31.226 31.823 0.205 0.000 0.662 90 V HN 0.564 nan 8.190 nan 0.000 0.455 91 L N -0.464 120.890 121.223 0.217 0.000 2.201 91 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 91 L C 2.573 179.518 176.870 0.124 0.000 1.105 91 L CA 1.204 56.131 54.840 0.146 0.000 0.775 91 L CB -0.511 41.632 42.059 0.140 0.000 0.913 91 L HN 0.278 nan 8.230 nan 0.000 0.440 92 S N -0.250 115.549 115.700 0.165 0.000 2.382 92 S HA -0.187 4.283 4.470 -0.001 0.000 0.228 92 S C 1.837 176.546 174.600 0.182 0.000 1.027 92 S CA 1.382 59.677 58.200 0.159 0.000 0.991 92 S CB -0.389 62.913 63.200 0.171 0.000 0.823 92 S HN 0.505 nan 8.310 nan 0.000 0.469 93 N N 1.386 120.211 118.700 0.207 0.000 2.142 93 N HA -0.066 4.673 4.740 -0.001 0.000 0.186 93 N C 1.744 177.342 175.510 0.147 0.000 1.023 93 N CA 1.159 54.320 53.050 0.186 0.000 0.852 93 N CB -0.205 38.334 38.487 0.087 0.000 0.998 93 N HN 0.372 nan 8.380 nan 0.000 0.424 94 I N 0.459 121.061 120.570 0.053 0.000 2.179 94 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 94 I C 2.687 178.795 176.117 -0.015 0.000 1.088 94 I CA 0.877 62.123 61.300 -0.090 0.000 1.357 94 I CB -0.428 37.393 38.000 -0.299 0.000 1.051 94 I HN 0.171 nan 8.210 nan 0.000 0.409 95 S N 0.704 116.425 115.700 0.035 0.000 2.359 95 S HA -0.248 4.221 4.470 -0.001 0.000 0.224 95 S C 2.082 176.720 174.600 0.064 0.000 1.035 95 S CA 1.607 59.836 58.200 0.048 0.000 1.018 95 S CB -0.466 62.773 63.200 0.066 0.000 0.876 95 S HN 0.462 nan 8.310 nan 0.000 0.448 96 F N 2.015 121.947 119.950 -0.030 0.000 2.126 96 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 96 F C 2.015 177.740 175.800 -0.125 0.000 1.096 96 F CA 1.621 59.590 58.000 -0.052 0.000 1.255 96 F CB -0.481 38.501 39.000 -0.030 0.000 0.997 96 F HN 0.194 nan 8.300 nan 0.000 0.479 97 M N 0.473 119.766 119.600 -0.511 0.000 2.374 97 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 97 M C 1.904 177.660 176.300 -0.907 0.000 1.067 97 M CA 1.071 55.889 55.300 -0.803 0.000 1.103 97 M CB -1.165 31.186 32.600 -0.415 0.000 1.402 97 M HN 0.207 nan 8.290 nan 0.000 0.444 98 E N 0.247 120.177 120.200 -0.450 0.000 2.150 98 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 98 E C 2.073 178.563 176.600 -0.182 0.000 0.985 98 E CA 1.335 57.592 56.400 -0.239 0.000 0.814 98 E CB -0.327 29.378 29.700 0.009 0.000 0.752 98 E HN 0.477 nan 8.360 nan 0.000 0.466 99 A N 1.017 123.703 122.820 -0.223 0.000 1.968 99 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 99 A C 2.558 179.985 177.584 -0.261 0.000 1.169 99 A CA 0.860 52.808 52.037 -0.147 0.000 0.638 99 A CB -0.389 18.573 19.000 -0.063 0.000 0.812 99 A HN 0.117 nan 8.150 nan 0.000 0.446 100 V N -0.258 119.328 119.914 -0.546 0.000 2.358 100 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 100 V C 2.233 178.067 176.094 -0.434 0.000 1.047 100 V CA 2.200 64.116 62.300 -0.640 0.000 1.035 100 V CB -1.198 29.972 31.823 -1.089 0.000 0.658 100 V HN 0.744 nan 8.190 nan 0.000 0.452 101 H N 0.215 119.085 119.070 -0.335 0.000 2.321 101 H HA -0.112 4.444 4.556 -0.001 0.000 0.300 101 H C 2.360 177.445 175.328 -0.405 0.000 1.087 101 H CA 1.197 57.103 56.048 -0.237 0.000 1.319 101 H CB -0.140 29.618 29.762 -0.006 0.000 1.379 101 H HN 0.466 nan 8.280 nan 0.000 0.501 102 A N 1.309 124.147 122.820 0.030 0.000 1.933 102 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 102 A C 2.305 179.935 177.584 0.077 0.000 1.175 102 A CA 1.127 53.277 52.037 0.189 0.000 0.628 102 A CB -0.372 18.775 19.000 0.244 0.000 0.814 102 A HN 0.208 nan 8.150 nan 0.000 0.444 103 R N 0.700 121.174 120.500 -0.043 0.000 2.092 103 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 103 R C 2.423 178.663 176.300 -0.100 0.000 1.119 103 R CA 2.004 58.077 56.100 -0.045 0.000 0.970 103 R CB -0.590 29.659 30.300 -0.086 0.000 0.864 103 R HN 0.646 nan 8.270 nan 0.000 0.440 104 S N -0.441 115.128 115.700 -0.217 0.000 2.423 104 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 104 S C 1.799 176.209 174.600 -0.317 0.000 1.014 104 S CA 0.779 58.841 58.200 -0.230 0.000 0.965 104 S CB -0.504 62.612 63.200 -0.140 0.000 0.785 104 S HN 0.353 nan 8.310 nan 0.000 0.495 105 Y N 2.277 122.470 120.300 -0.179 0.000 2.242 105 Y HA 0.134 4.683 4.550 -0.001 0.000 0.291 105 Y C 3.029 178.550 175.900 -0.632 0.000 1.137 105 Y CA 0.446 58.268 58.100 -0.464 0.000 1.181 105 Y CB -1.046 37.286 38.460 -0.214 0.000 0.989 105 Y HN 0.265 nan 8.280 nan 0.000 0.527 106 S N -0.740 114.940 115.700 -0.033 0.000 2.402 106 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 106 S C 2.219 176.823 174.600 0.007 0.000 1.021 106 S CA 1.242 59.521 58.200 0.133 0.000 0.974 106 S CB -0.335 62.992 63.200 0.213 0.000 0.800 106 S HN 0.403 nan 8.310 nan 0.000 0.484 107 S N 1.573 117.218 115.700 -0.092 0.000 2.383 107 S HA 0.055 4.525 4.470 -0.001 0.000 0.227 107 S C 1.727 176.230 174.600 -0.161 0.000 1.026 107 S CA 0.814 58.956 58.200 -0.097 0.000 0.981 107 S CB -0.310 62.832 63.200 -0.097 0.000 0.818 107 S HN 0.449 nan 8.310 nan 0.000 0.472 108 I N 0.519 120.902 120.570 -0.312 0.000 2.252 108 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 108 I C 1.791 177.740 176.117 -0.279 0.000 1.102 108 I CA 1.124 62.194 61.300 -0.384 0.000 1.385 108 I CB -0.390 37.233 38.000 -0.628 0.000 1.064 108 I HN 0.198 nan 8.210 nan 0.000 0.414 109 F N 0.424 120.312 119.950 -0.104 0.000 2.146 109 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 109 F C 2.952 178.696 175.800 -0.093 0.000 1.096 109 F CA 1.385 59.333 58.000 -0.087 0.000 1.275 109 F CB -1.376 37.641 39.000 0.029 0.000 1.008 109 F HN 0.005 nan 8.300 nan 0.000 0.480 110 S N -0.759 115.012 115.700 0.119 0.000 2.382 110 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 110 S C 2.022 176.613 174.600 -0.016 0.000 1.027 110 S CA 1.976 60.207 58.200 0.053 0.000 0.991 110 S CB -0.445 62.782 63.200 0.044 0.000 0.823 110 S HN 0.406 nan 8.310 nan 0.000 0.469 111 T N 1.598 116.112 114.554 -0.067 0.000 2.894 111 T HA 0.244 4.593 4.350 -0.001 0.000 0.258 111 T C 1.621 176.226 174.700 -0.159 0.000 1.043 111 T CA 0.982 63.024 62.100 -0.097 0.000 1.141 111 T CB -0.083 68.721 68.868 -0.106 0.000 0.873 111 T HN 0.310 nan 8.240 nan 0.000 0.449 112 L N -0.285 120.768 121.223 -0.283 0.000 2.500 112 L HA 0.300 4.640 4.340 -0.001 0.000 0.219 112 L C 0.584 177.042 176.870 -0.687 0.000 1.057 112 L CA -0.015 54.484 54.840 -0.569 0.000 0.854 112 L CB 0.243 41.777 42.059 -0.874 0.000 1.078 112 L HN 0.237 nan 8.230 nan 0.000 0.480 113 C N -0.142 118.921 119.300 -0.394 0.000 2.401 113 C HA 0.463 4.923 4.460 -0.001 0.000 0.356 113 C C 0.236 175.226 174.990 -0.000 0.000 1.192 113 C CA -0.947 57.966 59.018 -0.174 0.000 2.028 113 C CB 1.590 29.303 27.740 -0.045 0.000 2.344 113 C HN 0.237 nan 8.230 nan 0.000 0.525 114 Q N 0.784 120.630 119.800 0.077 0.000 2.235 114 Q HA 0.225 4.564 4.340 -0.001 0.000 0.250 114 Q C 1.046 177.075 176.000 0.048 0.000 0.909 114 Q CA 0.153 55.997 55.803 0.068 0.000 0.910 114 Q CB 1.597 30.389 28.738 0.090 0.000 1.223 114 Q HN 0.833 nan 8.270 nan 0.000 0.432 115 T N 1.959 116.537 114.554 0.041 0.000 2.699 115 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 115 T C 1.624 176.342 174.700 0.030 0.000 1.036 115 T CA 1.732 63.852 62.100 0.034 0.000 1.147 115 T CB 0.074 68.963 68.868 0.034 0.000 0.862 115 T HN 0.533 nan 8.240 nan 0.000 0.446 116 K N 0.782 121.202 120.400 0.034 0.000 2.032 116 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 116 K C 1.832 178.451 176.600 0.032 0.000 1.048 116 K CA 1.882 58.189 56.287 0.033 0.000 0.927 116 K CB -0.121 32.400 32.500 0.034 0.000 0.712 116 K HN 0.197 nan 8.250 nan 0.000 0.441 117 D N 0.080 120.501 120.400 0.035 0.000 2.183 117 D HA -0.110 4.530 4.640 -0.001 0.000 0.203 117 D C 1.969 178.260 176.300 -0.015 0.000 0.969 117 D CA 0.794 54.811 54.000 0.028 0.000 0.842 117 D CB -0.082 40.759 40.800 0.069 0.000 0.957 117 D HN 0.056 nan 8.370 nan 0.000 0.484 118 V N 1.667 121.549 119.914 -0.053 0.000 2.307 118 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 118 V C 1.838 177.918 176.094 -0.023 0.000 1.045 118 V CA 1.656 63.838 62.300 -0.197 0.000 1.024 118 V CB -0.348 31.311 31.823 -0.274 0.000 0.651 118 V HN 0.069 nan 8.190 nan 0.000 0.449 119 D N 0.416 120.860 120.400 0.074 0.000 2.178 119 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 119 D C 2.174 178.552 176.300 0.130 0.000 0.980 119 D CA 1.538 55.621 54.000 0.139 0.000 0.842 119 D CB -0.203 40.637 40.800 0.066 0.000 0.948 119 D HN 0.460 nan 8.370 nan 0.000 0.472 120 A N 0.922 123.788 122.820 0.077 0.000 1.930 120 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 120 A C 2.297 179.945 177.584 0.108 0.000 1.175 120 A CA 1.767 53.854 52.037 0.084 0.000 0.627 120 A CB -0.444 18.586 19.000 0.051 0.000 0.815 120 A HN 0.226 nan 8.150 nan 0.000 0.443 121 A N -1.545 121.291 122.820 0.027 0.000 1.929 121 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 121 A C 2.054 179.670 177.584 0.054 0.000 1.176 121 A CA 1.290 53.318 52.037 -0.015 0.000 0.628 121 A CB -0.755 18.137 19.000 -0.181 0.000 0.816 121 A HN 0.581 nan 8.150 nan 0.000 0.444 122 Y N -0.081 120.235 120.300 0.027 0.000 2.181 122 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 122 Y C 2.905 178.857 175.900 0.088 0.000 1.146 122 Y CA 1.208 59.339 58.100 0.053 0.000 1.164 122 Y CB -0.177 38.289 38.460 0.009 0.000 0.982 122 Y HN 0.357 nan 8.280 nan 0.000 0.515 123 A N -1.058 121.911 122.820 0.249 0.000 1.930 123 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 123 A C 1.907 179.592 177.584 0.169 0.000 1.175 123 A CA 1.346 53.485 52.037 0.169 0.000 0.627 123 A CB -1.281 17.797 19.000 0.131 0.000 0.815 123 A HN 0.750 nan 8.150 nan 0.000 0.443 124 W N 1.036 122.352 121.300 0.026 0.000 2.388 124 W HA -0.133 4.527 4.660 -0.001 0.000 0.294 124 W C 2.328 178.857 176.519 0.017 0.000 1.212 124 W CA 1.868 59.218 57.345 0.008 0.000 1.271 124 W CB -0.030 29.421 29.460 -0.015 0.000 1.126 124 W HN 0.287 nan 8.180 nan 0.000 0.535 125 S N 0.151 116.023 115.700 0.287 0.000 2.387 125 S HA -0.158 4.312 4.470 -0.001 0.000 0.226 125 S C 1.559 176.167 174.600 0.013 0.000 1.026 125 S CA 1.276 59.573 58.200 0.163 0.000 0.972 125 S CB -0.323 62.995 63.200 0.197 0.000 0.814 125 S HN 0.274 nan 8.310 nan 0.000 0.477 126 E N 1.041 121.265 120.200 0.041 0.000 2.150 126 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 126 E C 1.525 178.087 176.600 -0.062 0.000 0.985 126 E CA 0.799 57.204 56.400 0.009 0.000 0.814 126 E CB -0.062 29.666 29.700 0.046 0.000 0.752 126 E HN 0.491 nan 8.360 nan 0.000 0.466 127 E N 0.451 120.576 120.200 -0.125 0.000 2.474 127 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 127 E C 0.344 176.782 176.600 -0.271 0.000 1.041 127 E CA -0.117 56.180 56.400 -0.173 0.000 0.874 127 E CB -0.413 29.187 29.700 -0.166 0.000 0.914 127 E HN 0.070 nan 8.360 nan 0.000 0.498 128 N N 1.042 119.521 118.700 -0.368 0.000 2.431 128 N HA 0.074 4.814 4.740 -0.001 0.000 0.265 128 N C 0.818 176.188 175.510 -0.234 0.000 1.184 128 N CA 0.262 53.055 53.050 -0.429 0.000 0.943 128 N CB 0.980 39.141 38.487 -0.543 0.000 1.080 128 N HN -0.030 nan 8.380 nan 0.000 0.477 129 A N 5.825 128.532 122.820 -0.189 0.000 1.877 129 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 129 A C -0.496 177.018 177.584 -0.116 0.000 1.186 129 A CA 1.119 53.081 52.037 -0.126 0.000 0.620 129 A CB -1.204 17.738 19.000 -0.097 0.000 0.822 129 A HN 0.666 nan 8.150 nan 0.000 0.443 130 P HA -0.103 nan 4.420 nan 0.000 0.217 130 P C 1.615 178.749 177.300 -0.277 0.000 1.150 130 P CA 0.672 63.700 63.100 -0.120 0.000 0.832 130 P CB -0.058 31.643 31.700 0.002 0.000 0.787 131 L N -0.469 120.527 121.223 -0.379 0.000 2.093 131 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 131 L C 2.146 178.861 176.870 -0.257 0.000 1.085 131 L CA 1.978 56.519 54.840 -0.499 0.000 0.755 131 L CB -1.178 40.638 42.059 -0.405 0.000 0.904 131 L HN -0.122 nan 8.230 nan 0.000 0.435 132 Q N -0.371 119.327 119.800 -0.170 0.000 2.123 132 Q HA -0.121 4.219 4.340 -0.001 0.000 0.199 132 Q C 2.398 178.347 176.000 -0.084 0.000 0.966 132 Q CA 1.277 57.018 55.803 -0.103 0.000 0.845 132 Q CB -0.281 28.408 28.738 -0.082 0.000 0.907 132 Q HN 0.548 nan 8.270 nan 0.000 0.439 133 R N 0.712 121.155 120.500 -0.095 0.000 2.081 133 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 133 R C 2.328 178.590 176.300 -0.064 0.000 1.131 133 R CA 1.337 57.396 56.100 -0.068 0.000 0.960 133 R CB -0.159 30.103 30.300 -0.063 0.000 0.856 133 R HN 0.163 nan 8.270 nan 0.000 0.436 134 K N 0.709 121.046 120.400 -0.106 0.000 2.032 134 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 134 K C 2.042 178.615 176.600 -0.045 0.000 1.048 134 K CA 1.619 57.849 56.287 -0.094 0.000 0.927 134 K CB -0.149 32.237 32.500 -0.191 0.000 0.712 134 K HN 0.141 nan 8.250 nan 0.000 0.441 135 A N 1.076 123.864 122.820 -0.053 0.000 1.902 135 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 135 A C 2.158 179.755 177.584 0.022 0.000 1.181 135 A CA 1.810 53.849 52.037 0.004 0.000 0.623 135 A CB -0.703 18.297 19.000 -0.000 0.000 0.818 135 A HN 0.621 nan 8.150 nan 0.000 0.443 136 Q N -0.417 119.381 119.800 -0.004 0.000 2.016 136 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 136 Q C 2.018 178.008 176.000 -0.017 0.000 0.978 136 Q CA 1.679 57.480 55.803 -0.004 0.000 0.833 136 Q CB -0.249 28.479 28.738 -0.017 0.000 0.895 136 Q HN 0.687 nan 8.270 nan 0.000 0.427 137 I N 0.861 121.422 120.570 -0.015 0.000 2.163 137 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 137 I C 2.222 178.346 176.117 0.013 0.000 1.085 137 I CA 0.863 62.157 61.300 -0.011 0.000 1.347 137 I CB -0.292 37.735 38.000 0.045 0.000 1.044 137 I HN 0.330 nan 8.210 nan 0.000 0.408 138 I N 0.263 120.850 120.570 0.029 0.000 2.226 138 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 138 I C 2.537 178.541 176.117 -0.188 0.000 1.100 138 I CA 1.620 62.889 61.300 -0.052 0.000 1.374 138 I CB -1.199 36.795 38.000 -0.010 0.000 1.057 138 I HN 0.435 nan 8.210 nan 0.000 0.413 139 Q N 0.354 120.155 119.800 0.002 0.000 2.172 139 Q HA -0.231 4.108 4.340 -0.001 0.000 0.200 139 Q C 2.233 178.279 176.000 0.077 0.000 0.964 139 Q CA 1.220 57.103 55.803 0.133 0.000 0.855 139 Q CB 0.103 28.927 28.738 0.144 0.000 0.918 139 Q HN 0.497 nan 8.270 nan 0.000 0.444 140 Q N -0.938 118.841 119.800 -0.035 0.000 2.167 140 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 140 Q C 1.649 177.586 176.000 -0.105 0.000 0.970 140 Q CA 1.057 56.806 55.803 -0.091 0.000 0.855 140 Q CB 0.173 28.802 28.738 -0.182 0.000 0.911 140 Q HN 0.529 nan 8.270 nan 0.000 0.438 141 H N -1.305 117.762 119.070 -0.004 0.000 2.462 141 H HA -0.098 4.458 4.556 -0.001 0.000 0.292 141 H C 1.422 176.777 175.328 0.046 0.000 1.049 141 H CA 1.028 57.075 56.048 -0.001 0.000 1.334 141 H CB 0.102 29.851 29.762 -0.022 0.000 1.404 141 H HN 0.351 nan 8.280 nan 0.000 0.544 142 Y N 0.860 121.268 120.300 0.180 0.000 2.293 142 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 142 Y C 2.209 178.160 175.900 0.085 0.000 1.137 142 Y CA 0.666 58.840 58.100 0.123 0.000 1.202 142 Y CB 0.090 38.616 38.460 0.110 0.000 0.990 142 Y HN 0.014 nan 8.280 nan 0.000 0.537 143 R N 0.102 120.734 120.500 0.220 0.000 2.317 143 R HA 0.181 4.521 4.340 -0.001 0.000 0.208 143 R C 1.086 177.441 176.300 0.093 0.000 0.914 143 R CA 0.376 56.555 56.100 0.131 0.000 1.060 143 R CB -0.606 29.751 30.300 0.095 0.000 1.015 143 R HN 0.255 nan 8.270 nan 0.000 0.498 144 G N 1.351 110.213 108.800 0.103 0.000 2.611 144 G HA2 0.038 3.997 3.960 -0.001 0.000 0.273 144 G HA3 0.038 3.997 3.960 -0.001 0.000 0.273 144 G C 0.138 175.077 174.900 0.065 0.000 1.305 144 G CA -0.150 44.995 45.100 0.075 0.000 1.010 144 G HN 0.185 nan 8.290 nan 0.000 0.509 145 D N -2.102 118.323 120.400 0.041 0.000 2.360 145 D HA 0.051 4.691 4.640 -0.001 0.000 0.210 145 D C 0.108 176.419 176.300 0.018 0.000 1.047 145 D CA -0.179 53.837 54.000 0.027 0.000 0.854 145 D CB 0.478 41.286 40.800 0.014 0.000 0.936 145 D HN 0.144 nan 8.370 nan 0.000 0.514 146 D N 0.430 120.840 120.400 0.016 0.000 2.359 146 D HA 0.164 4.803 4.640 -0.001 0.000 0.230 146 D C -1.629 174.685 176.300 0.024 0.000 1.118 146 D CA -2.376 51.620 54.000 -0.007 0.000 0.844 146 D CB 1.979 42.739 40.800 -0.066 0.000 1.059 146 D HN -0.145 nan 8.370 nan 0.000 0.493 147 P HA -0.047 nan 4.420 nan 0.000 0.217 147 P C 1.627 178.970 177.300 0.072 0.000 1.150 147 P CA 0.720 63.848 63.100 0.048 0.000 0.832 147 P CB 0.430 32.144 31.700 0.022 0.000 0.787 148 L N -0.809 120.454 121.223 0.066 0.000 2.156 148 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 148 L C 2.254 179.223 176.870 0.164 0.000 1.095 148 L CA 1.333 56.272 54.840 0.166 0.000 0.770 148 L CB -0.616 41.532 42.059 0.148 0.000 0.914 148 L HN -0.069 nan 8.230 nan 0.000 0.439 149 K N 0.255 120.679 120.400 0.040 0.000 2.148 149 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 149 K C 2.042 178.660 176.600 0.029 0.000 1.050 149 K CA 1.024 57.303 56.287 -0.015 0.000 0.942 149 K CB 0.004 32.383 32.500 -0.201 0.000 0.724 149 K HN 0.279 nan 8.250 nan 0.000 0.446 150 K N 1.066 121.526 120.400 0.100 0.000 2.057 150 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 150 K C 1.955 178.663 176.600 0.180 0.000 1.049 150 K CA 1.270 57.677 56.287 0.199 0.000 0.931 150 K CB 0.016 32.683 32.500 0.279 0.000 0.714 150 K HN 0.070 nan 8.250 nan 0.000 0.440 151 K N 0.684 121.147 120.400 0.106 0.000 2.097 151 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 151 K C 2.103 178.614 176.600 -0.148 0.000 1.050 151 K CA 1.060 57.372 56.287 0.042 0.000 0.938 151 K CB -0.109 32.446 32.500 0.092 0.000 0.718 151 K HN 0.095 nan 8.250 nan 0.000 0.442 152 I N 1.156 121.556 120.570 -0.284 0.000 2.179 152 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 152 I C 2.537 178.352 176.117 -0.504 0.000 1.088 152 I CA 1.242 62.193 61.300 -0.582 0.000 1.357 152 I CB -0.409 37.306 38.000 -0.474 0.000 1.051 152 I HN 0.120 nan 8.210 nan 0.000 0.409 153 A N -0.367 122.324 122.820 -0.215 0.000 1.902 153 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 153 A C 2.495 180.107 177.584 0.047 0.000 1.181 153 A CA 2.279 54.264 52.037 -0.088 0.000 0.623 153 A CB -0.827 18.049 19.000 -0.208 0.000 0.818 153 A HN 0.398 nan 8.150 nan 0.000 0.443 154 S N -0.833 114.944 115.700 0.127 0.000 2.368 154 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 154 S C 1.903 176.620 174.600 0.195 0.000 1.029 154 S CA 1.518 59.881 58.200 0.272 0.000 0.988 154 S CB -0.416 62.971 63.200 0.312 0.000 0.838 154 S HN 0.289 nan 8.310 nan 0.000 0.462 155 V N 1.429 121.389 119.914 0.076 0.000 2.358 155 V HA -0.072 4.047 4.120 -0.001 0.000 0.246 155 V C 2.180 178.436 176.094 0.271 0.000 1.047 155 V CA 1.565 63.923 62.300 0.096 0.000 1.035 155 V CB -0.833 30.944 31.823 -0.076 0.000 0.658 155 V HN 0.465 nan 8.190 nan 0.000 0.452 156 F N -0.514 119.519 119.950 0.138 0.000 2.216 156 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 156 F C 2.076 178.043 175.800 0.279 0.000 1.085 156 F CA 1.002 59.142 58.000 0.234 0.000 1.326 156 F CB -1.005 38.097 39.000 0.171 0.000 1.027 156 F HN 0.135 nan 8.300 nan 0.000 0.497 157 L N 0.225 121.693 121.223 0.408 0.000 2.005 157 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 157 L C 1.856 178.958 176.870 0.386 0.000 1.072 157 L CA 2.015 57.067 54.840 0.353 0.000 0.744 157 L CB -0.605 41.660 42.059 0.343 0.000 0.895 157 L HN 0.088 nan 8.230 nan 0.000 0.433 158 E N -2.021 118.336 120.200 0.262 0.000 2.498 158 E HA 0.113 4.462 4.350 -0.001 0.000 0.203 158 E C 1.476 178.257 176.600 0.301 0.000 1.013 158 E CA 0.305 56.751 56.400 0.076 0.000 0.927 158 E CB 0.468 30.088 29.700 -0.133 0.000 1.012 158 E HN 0.323 nan 8.360 nan 0.000 0.482 159 S N -0.146 115.797 115.700 0.405 0.000 2.540 159 S HA 0.120 4.589 4.470 -0.001 0.000 0.218 159 S C 0.438 175.358 174.600 0.534 0.000 0.977 159 S CA -0.169 58.310 58.200 0.465 0.000 0.918 159 S CB 0.325 63.715 63.200 0.317 0.000 0.806 159 S HN 0.297 nan 8.310 nan 0.000 0.496 160 F N 0.521 120.708 119.950 0.395 0.000 1.868 160 F HA 0.401 4.927 4.527 -0.001 0.000 0.245 160 F C 0.920 176.926 175.800 0.343 0.000 1.114 160 F CA -0.049 58.117 58.000 0.277 0.000 1.261 160 F CB -0.560 38.517 39.000 0.128 0.000 1.620 160 F HN -0.037 nan 8.300 nan 0.000 0.567 161 L N 0.034 121.082 121.223 -0.292 0.000 2.083 161 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 161 L C 2.330 179.140 176.870 -0.099 0.000 1.083 161 L CA 1.679 56.244 54.840 -0.459 0.000 0.752 161 L CB -0.764 41.141 42.059 -0.256 0.000 0.899 161 L HN 0.177 nan 8.230 nan 0.000 0.433 162 F N -1.204 118.660 119.950 -0.143 0.000 2.250 162 F HA -0.254 4.272 4.527 -0.001 0.000 0.301 162 F C 1.966 177.482 175.800 -0.473 0.000 1.077 162 F CA 1.119 58.887 58.000 -0.387 0.000 1.348 162 F CB -0.199 38.480 39.000 -0.535 0.000 1.040 162 F HN 0.023 nan 8.300 nan 0.000 0.509 163 Y N -0.612 119.761 120.300 0.122 0.000 2.616 163 Y HA -0.160 4.389 4.550 -0.001 0.000 0.296 163 Y C 2.566 178.676 175.900 0.350 0.000 1.154 163 Y CA 0.811 59.107 58.100 0.327 0.000 1.325 163 Y CB -0.693 37.868 38.460 0.167 0.000 1.007 163 Y HN 0.051 nan 8.280 nan 0.000 0.542 164 S N -1.400 114.450 115.700 0.250 0.000 2.423 164 S HA -0.089 4.380 4.470 -0.001 0.000 0.231 164 S C 2.210 176.949 174.600 0.232 0.000 1.014 164 S CA 1.075 59.401 58.200 0.210 0.000 0.965 164 S CB -0.692 62.578 63.200 0.116 0.000 0.785 164 S HN 0.416 nan 8.310 nan 0.000 0.495 165 G N 0.025 108.867 108.800 0.070 0.000 2.510 165 G HA2 0.157 4.116 3.960 -0.001 0.000 0.212 165 G HA3 0.157 4.116 3.960 -0.001 0.000 0.212 165 G C 0.954 175.941 174.900 0.146 0.000 1.151 165 G CA 0.003 45.087 45.100 -0.027 0.000 0.817 165 G HN 0.465 nan 8.290 nan 0.000 0.534 166 F N -0.081 120.008 119.950 0.232 0.000 2.333 166 F HA 0.086 4.613 4.527 -0.001 0.000 0.300 166 F C 2.108 178.106 175.800 0.330 0.000 1.083 166 F CA -0.545 57.613 58.000 0.263 0.000 1.395 166 F CB -0.671 38.432 39.000 0.171 0.000 1.056 166 F HN 0.355 nan 8.300 nan 0.000 0.529 167 W N 0.347 121.890 121.300 0.406 0.000 2.338 167 W HA -0.238 4.421 4.660 -0.001 0.000 0.304 167 W C 2.245 178.719 176.519 -0.076 0.000 1.212 167 W CA 1.453 58.843 57.345 0.075 0.000 1.264 167 W CB -0.379 29.100 29.460 0.033 0.000 1.142 167 W HN 0.023 nan 8.180 nan 0.000 0.512 168 L N 2.044 123.405 121.223 0.230 0.000 1.994 168 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 168 L C -0.494 176.193 176.870 -0.305 0.000 1.071 168 L CA 2.233 57.015 54.840 -0.097 0.000 0.745 168 L CB -1.904 40.174 42.059 0.031 0.000 0.892 168 L HN -0.157 nan 8.230 nan 0.000 0.431 169 P HA -0.160 nan 4.420 nan 0.000 0.220 169 P C 1.760 179.044 177.300 -0.027 0.000 1.148 169 P CA 1.428 64.626 63.100 0.163 0.000 0.803 169 P CB -0.183 31.702 31.700 0.308 0.000 0.782 170 M N -1.739 117.754 119.600 -0.178 0.000 2.200 170 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 170 M C 2.324 178.330 176.300 -0.489 0.000 1.066 170 M CA 1.368 56.484 55.300 -0.307 0.000 1.127 170 M CB -1.723 30.661 32.600 -0.359 0.000 1.379 170 M HN -0.045 nan 8.290 nan 0.000 0.420 171 Y N 0.627 120.367 120.300 -0.934 0.000 2.200 171 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 171 Y C 2.020 177.573 175.900 -0.579 0.000 1.137 171 Y CA 1.555 59.013 58.100 -1.070 0.000 1.163 171 Y CB -0.387 36.952 38.460 -1.867 0.000 0.988 171 Y HN -0.011 nan 8.280 nan 0.000 0.518 172 F N -0.325 119.399 119.950 -0.378 0.000 2.171 172 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 172 F C 2.997 178.627 175.800 -0.282 0.000 1.090 172 F CA 1.508 59.337 58.000 -0.283 0.000 1.293 172 F CB -1.481 37.481 39.000 -0.064 0.000 1.013 172 F HN 0.126 nan 8.300 nan 0.000 0.486 173 S N -0.253 115.406 115.700 -0.069 0.000 2.383 173 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 173 S C 2.358 176.852 174.600 -0.177 0.000 1.030 173 S CA 1.714 59.850 58.200 -0.107 0.000 1.002 173 S CB -0.563 62.569 63.200 -0.113 0.000 0.829 173 S HN 0.477 nan 8.310 nan 0.000 0.467 174 S N 0.421 115.947 115.700 -0.289 0.000 2.428 174 S HA 0.139 4.609 4.470 -0.001 0.000 0.230 174 S C 1.783 176.208 174.600 -0.291 0.000 1.014 174 S CA 0.228 58.249 58.200 -0.298 0.000 0.957 174 S CB -0.326 62.651 63.200 -0.372 0.000 0.784 174 S HN 0.337 nan 8.310 nan 0.000 0.499 175 R N 0.970 121.262 120.500 -0.347 0.000 2.310 175 R HA 0.230 4.569 4.340 -0.001 0.000 0.202 175 R C 1.485 177.704 176.300 -0.136 0.000 0.933 175 R CA 0.557 56.505 56.100 -0.252 0.000 1.054 175 R CB -0.680 29.443 30.300 -0.296 0.000 0.985 175 R HN 0.678 nan 8.270 nan 0.000 0.489 176 G N 1.604 110.332 108.800 -0.120 0.000 2.143 176 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.248 176 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.248 176 G C -0.120 174.743 174.900 -0.062 0.000 0.991 176 G CA 0.388 45.440 45.100 -0.080 0.000 0.689 176 G HN 0.288 nan 8.290 nan 0.000 0.522 177 K N -0.502 119.864 120.400 -0.057 0.000 2.156 177 K HA 0.687 5.006 4.320 -0.001 0.000 0.254 177 K C 1.092 177.668 176.600 -0.039 0.000 0.950 177 K CA -1.025 55.218 56.287 -0.073 0.000 0.849 177 K CB 1.326 33.738 32.500 -0.148 0.000 1.100 177 K HN 0.300 nan 8.250 nan 0.000 0.434 178 L N 2.230 123.426 121.223 -0.045 0.000 3.879 178 L HA -0.291 4.048 4.340 -0.001 0.000 0.481 178 L C 1.390 178.278 176.870 0.030 0.000 1.232 178 L CA 0.482 55.330 54.840 0.013 0.000 0.736 178 L CB -1.895 40.194 42.059 0.049 0.000 1.511 178 L HN 0.963 nan 8.230 nan 0.000 0.830 179 T N -5.094 109.458 114.554 -0.004 0.000 2.867 179 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 179 T C 1.512 176.194 174.700 -0.031 0.000 1.057 179 T CA 1.268 63.356 62.100 -0.021 0.000 1.136 179 T CB -0.050 68.796 68.868 -0.037 0.000 0.874 179 T HN 0.546 nan 8.240 nan 0.000 0.466 180 N N 1.189 119.870 118.700 -0.031 0.000 2.216 180 N HA -0.047 4.693 4.740 -0.001 0.000 0.183 180 N C 1.977 177.452 175.510 -0.060 0.000 1.017 180 N CA 1.623 54.642 53.050 -0.051 0.000 0.861 180 N CB -0.523 37.935 38.487 -0.049 0.000 0.986 180 N HN 0.466 nan 8.380 nan 0.000 0.428 181 T N 1.370 115.908 114.554 -0.026 0.000 2.788 181 T HA -0.045 4.305 4.350 -0.001 0.000 0.268 181 T C 2.084 176.788 174.700 0.007 0.000 1.044 181 T CA 1.219 63.310 62.100 -0.015 0.000 1.139 181 T CB -0.205 68.702 68.868 0.064 0.000 0.867 181 T HN 0.306 nan 8.240 nan 0.000 0.454 182 A N 1.878 124.713 122.820 0.026 0.000 1.933 182 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 182 A C 2.114 179.648 177.584 -0.083 0.000 1.175 182 A CA 1.560 53.599 52.037 0.003 0.000 0.628 182 A CB -0.557 18.442 19.000 -0.001 0.000 0.814 182 A HN 0.316 nan 8.150 nan 0.000 0.444 183 D N -0.336 119.999 120.400 -0.107 0.000 2.144 183 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 183 D C 1.891 178.035 176.300 -0.260 0.000 0.984 183 D CA 1.109 55.010 54.000 -0.165 0.000 0.834 183 D CB -0.321 40.394 40.800 -0.142 0.000 0.955 183 D HN 0.448 nan 8.370 nan 0.000 0.465 184 L N 0.420 121.493 121.223 -0.250 0.000 2.056 184 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 184 L C 2.061 178.688 176.870 -0.405 0.000 1.078 184 L CA 0.878 55.498 54.840 -0.366 0.000 0.749 184 L CB -0.009 41.905 42.059 -0.242 0.000 0.901 184 L HN -0.055 nan 8.230 nan 0.000 0.433 185 I N -0.131 120.307 120.570 -0.220 0.000 2.315 185 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 185 I C 2.628 178.537 176.117 -0.346 0.000 1.117 185 I CA 1.341 62.538 61.300 -0.172 0.000 1.404 185 I CB -1.245 36.780 38.000 0.043 0.000 1.071 185 I HN 0.332 nan 8.210 nan 0.000 0.419 186 R N 0.276 120.592 120.500 -0.306 0.000 2.152 186 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 186 R C 2.303 178.373 176.300 -0.383 0.000 1.117 186 R CA 0.943 56.862 56.100 -0.302 0.000 0.981 186 R CB -0.191 29.979 30.300 -0.217 0.000 0.870 186 R HN 0.346 nan 8.270 nan 0.000 0.451 187 L N 0.062 120.948 121.223 -0.562 0.000 2.109 187 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 187 L C 2.195 178.697 176.870 -0.613 0.000 1.086 187 L CA 1.063 55.416 54.840 -0.813 0.000 0.760 187 L CB -0.258 40.843 42.059 -1.595 0.000 0.910 187 L HN 0.152 nan 8.230 nan 0.000 0.437 188 I N -0.217 120.034 120.570 -0.532 0.000 2.202 188 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 188 I C 2.388 178.262 176.117 -0.405 0.000 1.091 188 I CA 1.415 62.465 61.300 -0.417 0.000 1.368 188 I CB -0.212 37.563 38.000 -0.376 0.000 1.058 188 I HN 0.132 nan 8.210 nan 0.000 0.410 189 I N 0.439 120.726 120.570 -0.472 0.000 2.208 189 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 189 I C 2.794 178.808 176.117 -0.170 0.000 1.097 189 I CA 1.348 62.419 61.300 -0.381 0.000 1.363 189 I CB -0.419 37.346 38.000 -0.392 0.000 1.051 189 I HN 0.192 nan 8.210 nan 0.000 0.413 190 R N 0.835 121.228 120.500 -0.177 0.000 2.096 190 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 190 R C 1.795 178.054 176.300 -0.069 0.000 1.127 190 R CA 1.850 57.888 56.100 -0.104 0.000 0.968 190 R CB -0.122 30.100 30.300 -0.130 0.000 0.861 190 R HN 0.322 nan 8.270 nan 0.000 0.440 191 D N 0.281 120.629 120.400 -0.086 0.000 2.117 191 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 191 D C 1.744 177.833 176.300 -0.352 0.000 0.982 191 D CA 1.011 54.931 54.000 -0.134 0.000 0.828 191 D CB -0.083 40.733 40.800 0.027 0.000 0.967 191 D HN 0.207 nan 8.370 nan 0.000 0.464 192 E N 0.598 120.653 120.200 -0.243 0.000 2.274 192 E HA -0.015 4.335 4.350 -0.001 0.000 0.194 192 E C 1.987 178.645 176.600 0.096 0.000 0.996 192 E CA 0.404 56.742 56.400 -0.103 0.000 0.840 192 E CB -0.171 29.513 29.700 -0.026 0.000 0.772 192 E HN 0.196 nan 8.360 nan 0.000 0.491 193 A N 0.867 123.737 122.820 0.083 0.000 1.933 193 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 193 A C 2.514 180.207 177.584 0.181 0.000 1.175 193 A CA 1.295 53.413 52.037 0.136 0.000 0.628 193 A CB -0.393 18.656 19.000 0.082 0.000 0.814 193 A HN 0.144 nan 8.150 nan 0.000 0.444 194 V N -0.742 119.271 119.914 0.165 0.000 2.407 194 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 194 V C 2.195 178.555 176.094 0.443 0.000 1.041 194 V CA 1.749 64.201 62.300 0.253 0.000 1.040 194 V CB -1.204 30.728 31.823 0.181 0.000 0.671 194 V HN 0.694 nan 8.190 nan 0.000 0.455 195 H N 0.468 119.681 119.070 0.239 0.000 2.290 195 H HA -0.155 4.400 4.556 -0.001 0.000 0.298 195 H C 2.412 177.909 175.328 0.281 0.000 1.087 195 H CA 1.226 57.429 56.048 0.258 0.000 1.291 195 H CB -0.286 29.598 29.762 0.203 0.000 1.369 195 H HN 0.508 nan 8.280 nan 0.000 0.492 196 G N -0.051 108.982 108.800 0.387 0.000 2.422 196 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 196 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 196 G C 1.563 176.632 174.900 0.281 0.000 1.146 196 G CA 0.843 46.117 45.100 0.290 0.000 0.769 196 G HN 0.467 nan 8.290 nan 0.000 0.547 197 Y N -0.007 120.421 120.300 0.213 0.000 2.097 197 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 197 Y C 2.486 178.546 175.900 0.268 0.000 1.152 197 Y CA 1.933 60.154 58.100 0.203 0.000 1.136 197 Y CB -0.447 38.119 38.460 0.176 0.000 0.975 197 Y HN 0.216 nan 8.280 nan 0.000 0.498 198 Y N 0.401 120.847 120.300 0.244 0.000 2.133 198 Y HA -0.208 4.342 4.550 -0.001 0.000 0.287 198 Y C 2.228 178.217 175.900 0.148 0.000 1.134 198 Y CA 2.008 60.215 58.100 0.178 0.000 1.133 198 Y CB -0.628 37.991 38.460 0.264 0.000 0.987 198 Y HN 0.173 nan 8.280 nan 0.000 0.502 199 I N -0.314 120.351 120.570 0.158 0.000 2.286 199 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 199 I C 2.614 178.734 176.117 0.004 0.000 1.115 199 I CA 1.464 62.792 61.300 0.047 0.000 1.392 199 I CB -0.964 37.109 38.000 0.122 0.000 1.065 199 I HN 0.357 nan 8.210 nan 0.000 0.418 200 G N -0.048 108.764 108.800 0.019 0.000 2.422 200 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 200 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 200 G C 1.632 176.521 174.900 -0.019 0.000 1.146 200 G CA 0.671 45.767 45.100 -0.006 0.000 0.769 200 G HN 0.411 nan 8.290 nan 0.000 0.547 201 Y N 1.507 121.660 120.300 -0.245 0.000 2.200 201 Y HA -0.002 4.547 4.550 -0.001 0.000 0.290 201 Y C 2.579 178.342 175.900 -0.228 0.000 1.137 201 Y CA 1.802 59.723 58.100 -0.297 0.000 1.163 201 Y CB 0.089 38.272 38.460 -0.462 0.000 0.988 201 Y HN -0.025 nan 8.280 nan 0.000 0.518 202 K N -0.406 119.788 120.400 -0.343 0.000 2.211 202 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 202 K C 1.923 178.381 176.600 -0.238 0.000 1.050 202 K CA 1.282 57.344 56.287 -0.375 0.000 0.945 202 K CB -0.930 31.383 32.500 -0.312 0.000 0.732 202 K HN 0.513 nan 8.250 nan 0.000 0.451 203 Y N 2.467 122.617 120.300 -0.250 0.000 2.145 203 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 203 Y C 2.161 177.930 175.900 -0.217 0.000 1.145 203 Y CA 1.754 59.740 58.100 -0.188 0.000 1.148 203 Y CB -0.159 38.212 38.460 -0.150 0.000 0.981 203 Y HN 0.107 nan 8.280 nan 0.000 0.507 204 Q N -0.149 119.462 119.800 -0.314 0.000 2.167 204 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 204 Q C 2.133 177.893 176.000 -0.399 0.000 0.970 204 Q CA 1.258 56.827 55.803 -0.389 0.000 0.855 204 Q CB -0.055 28.528 28.738 -0.259 0.000 0.911 204 Q HN 0.307 nan 8.270 nan 0.000 0.438 205 K N 0.631 120.754 120.400 -0.462 0.000 2.097 205 K HA -0.042 4.278 4.320 -0.001 0.000 0.205 205 K C 1.503 177.928 176.600 -0.291 0.000 1.050 205 K CA 0.756 56.800 56.287 -0.405 0.000 0.938 205 K CB -0.148 32.042 32.500 -0.517 0.000 0.718 205 K HN 0.251 nan 8.250 nan 0.000 0.442 206 N N 0.401 118.924 118.700 -0.296 0.000 2.409 206 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 206 N C 1.492 176.848 175.510 -0.258 0.000 1.032 206 N CA 0.548 53.457 53.050 -0.235 0.000 0.898 206 N CB 0.100 38.470 38.487 -0.196 0.000 0.971 206 N HN 0.135 nan 8.380 nan 0.000 0.441 207 M N 0.735 120.121 119.600 -0.356 0.000 2.476 207 M HA -0.012 4.468 4.480 -0.001 0.000 0.262 207 M C 1.306 177.485 176.300 -0.202 0.000 1.079 207 M CA 0.858 55.964 55.300 -0.323 0.000 1.104 207 M CB -0.496 31.845 32.600 -0.432 0.000 1.409 207 M HN 0.126 nan 8.290 nan 0.000 0.467 208 E N 0.865 120.954 120.200 -0.186 0.000 2.285 208 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 208 E C 1.108 177.647 176.600 -0.101 0.000 0.997 208 E CA 0.652 56.974 56.400 -0.131 0.000 0.845 208 E CB 0.076 29.699 29.700 -0.128 0.000 0.782 208 E HN 0.569 nan 8.360 nan 0.000 0.491 209 K N 1.010 121.346 120.400 -0.107 0.000 2.570 209 K HA 0.226 4.545 4.320 -0.001 0.000 0.210 209 K C 0.221 176.778 176.600 -0.073 0.000 1.048 209 K CA -0.097 56.141 56.287 -0.081 0.000 1.167 209 K CB -0.273 32.181 32.500 -0.076 0.000 0.892 209 K HN 0.075 nan 8.250 nan 0.000 0.480 210 I N -2.612 117.911 120.570 -0.077 0.000 2.892 210 I HA 0.436 4.606 4.170 -0.001 0.000 0.306 210 I C -0.122 175.966 176.117 -0.048 0.000 1.078 210 I CA -1.328 59.935 61.300 -0.061 0.000 1.032 210 I CB 2.064 40.023 38.000 -0.069 0.000 1.229 210 I HN 0.060 nan 8.210 nan 0.000 0.435 211 S N 3.936 119.616 115.700 -0.034 0.000 2.576 211 S HA 0.100 4.570 4.470 -0.001 0.000 0.272 211 S C 1.014 175.603 174.600 -0.018 0.000 1.352 211 S CA -0.661 57.525 58.200 -0.024 0.000 1.021 211 S CB 1.079 64.269 63.200 -0.017 0.000 0.887 211 S HN 0.831 nan 8.310 nan 0.000 0.542 212 L N 1.697 122.913 121.223 -0.012 0.000 2.083 212 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 212 L C 2.150 179.023 176.870 0.006 0.000 1.083 212 L CA 2.474 57.311 54.840 -0.004 0.000 0.752 212 L CB -1.884 40.173 42.059 -0.003 0.000 0.899 212 L HN 1.010 nan 8.230 nan 0.000 0.433 213 G N -1.083 107.719 108.800 0.004 0.000 2.421 213 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 213 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 213 G C 1.456 176.364 174.900 0.014 0.000 1.143 213 G CA 0.496 45.601 45.100 0.009 0.000 0.784 213 G HN 0.490 nan 8.290 nan 0.000 0.541 214 Q N -0.193 119.611 119.800 0.007 0.000 2.245 214 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 214 Q C 2.662 178.677 176.000 0.025 0.000 0.955 214 Q CA 0.340 56.148 55.803 0.008 0.000 0.870 214 Q CB 0.016 28.747 28.738 -0.010 0.000 0.945 214 Q HN 0.398 nan 8.270 nan 0.000 0.461 215 R N 0.008 120.524 120.500 0.026 0.000 2.115 215 R HA -0.089 4.251 4.340 -0.001 0.000 0.230 215 R C 1.880 178.244 176.300 0.107 0.000 1.111 215 R CA 1.063 57.197 56.100 0.058 0.000 0.976 215 R CB 0.044 30.365 30.300 0.036 0.000 0.870 215 R HN 0.278 nan 8.270 nan 0.000 0.445 216 E N 0.884 121.129 120.200 0.075 0.000 2.107 216 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 216 E C 1.785 178.432 176.600 0.078 0.000 0.982 216 E CA 0.896 57.339 56.400 0.072 0.000 0.809 216 E CB 0.029 29.753 29.700 0.040 0.000 0.756 216 E HN 0.454 nan 8.360 nan 0.000 0.459 217 E N 0.678 120.922 120.200 0.074 0.000 2.077 217 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 217 E C 2.266 178.951 176.600 0.142 0.000 0.989 217 E CA 0.636 57.087 56.400 0.085 0.000 0.800 217 E CB -0.056 29.676 29.700 0.053 0.000 0.746 217 E HN 0.164 nan 8.360 nan 0.000 0.452 218 L N 0.851 122.167 121.223 0.156 0.000 2.156 218 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 218 L C 2.539 179.591 176.870 0.304 0.000 1.095 218 L CA 0.875 55.864 54.840 0.249 0.000 0.770 218 L CB -0.144 42.056 42.059 0.235 0.000 0.914 218 L HN 0.021 nan 8.230 nan 0.000 0.439 219 K N -0.552 119.982 120.400 0.223 0.000 2.057 219 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 219 K C 2.390 179.059 176.600 0.115 0.000 1.049 219 K CA 1.624 57.951 56.287 0.066 0.000 0.931 219 K CB -0.076 32.479 32.500 0.091 0.000 0.714 219 K HN 0.110 nan 8.250 nan 0.000 0.440 220 S N -0.082 115.693 115.700 0.125 0.000 2.382 220 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 220 S C 1.714 176.413 174.600 0.166 0.000 1.027 220 S CA 1.077 59.345 58.200 0.113 0.000 0.991 220 S CB -0.447 62.801 63.200 0.080 0.000 0.823 220 S HN 0.470 nan 8.310 nan 0.000 0.469 221 F N 2.352 122.341 119.950 0.065 0.000 2.134 221 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 221 F C 2.231 178.067 175.800 0.061 0.000 1.097 221 F CA 1.226 59.261 58.000 0.059 0.000 1.264 221 F CB -0.923 38.103 39.000 0.045 0.000 1.001 221 F HN 0.255 nan 8.300 nan 0.000 0.479 222 A N 0.218 123.017 122.820 -0.036 0.000 1.883 222 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 222 A C 2.114 179.603 177.584 -0.159 0.000 1.186 222 A CA 1.907 53.849 52.037 -0.159 0.000 0.624 222 A CB -1.618 17.266 19.000 -0.194 0.000 0.822 222 A HN 0.456 nan 8.150 nan 0.000 0.444 223 F N 0.226 120.076 119.950 -0.168 0.000 2.293 223 F HA -0.109 4.418 4.527 -0.001 0.000 0.300 223 F C 2.098 177.788 175.800 -0.184 0.000 1.086 223 F CA 1.324 59.209 58.000 -0.192 0.000 1.375 223 F CB -0.140 38.731 39.000 -0.216 0.000 1.045 223 F HN 0.190 nan 8.300 nan 0.000 0.516 224 D N 0.044 120.435 120.400 -0.014 0.000 2.117 224 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 224 D C 2.261 178.481 176.300 -0.134 0.000 0.982 224 D CA 0.927 54.890 54.000 -0.062 0.000 0.828 224 D CB -0.462 40.315 40.800 -0.039 0.000 0.967 224 D HN 0.165 nan 8.370 nan 0.000 0.464 225 L N 0.651 121.694 121.223 -0.300 0.000 2.056 225 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 225 L C 2.146 178.936 176.870 -0.133 0.000 1.078 225 L CA 1.168 55.859 54.840 -0.249 0.000 0.749 225 L CB -0.699 41.068 42.059 -0.486 0.000 0.901 225 L HN -0.012 nan 8.230 nan 0.000 0.433 226 L N -0.847 120.215 121.223 -0.269 0.000 2.012 226 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 226 L C 2.269 179.049 176.870 -0.151 0.000 1.073 226 L CA 1.907 56.420 54.840 -0.545 0.000 0.748 226 L CB -0.484 41.076 42.059 -0.832 0.000 0.891 226 L HN 0.283 nan 8.230 nan 0.000 0.431 227 L N -0.832 120.349 121.223 -0.069 0.000 2.217 227 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 227 L C 2.528 179.481 176.870 0.138 0.000 1.107 227 L CA 1.134 56.027 54.840 0.087 0.000 0.783 227 L CB -0.524 41.559 42.059 0.040 0.000 0.919 227 L HN 0.439 nan 8.230 nan 0.000 0.442 228 E N 0.692 120.930 120.200 0.064 0.000 2.072 228 E HA -0.185 4.165 4.350 -0.001 0.000 0.190 228 E C 2.305 178.955 176.600 0.083 0.000 0.982 228 E CA 0.932 57.371 56.400 0.065 0.000 0.803 228 E CB 0.082 29.808 29.700 0.042 0.000 0.755 228 E HN 0.471 nan 8.360 nan 0.000 0.453 229 L N 0.120 121.403 121.223 0.100 0.000 2.156 229 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 229 L C 2.492 179.483 176.870 0.200 0.000 1.095 229 L CA 0.821 55.734 54.840 0.122 0.000 0.770 229 L CB -0.452 41.691 42.059 0.140 0.000 0.914 229 L HN 0.250 nan 8.230 nan 0.000 0.439 230 Y N 1.224 121.632 120.300 0.181 0.000 2.145 230 Y HA -0.279 4.271 4.550 -0.001 0.000 0.286 230 Y C 2.273 178.257 175.900 0.141 0.000 1.145 230 Y CA 1.703 59.956 58.100 0.255 0.000 1.148 230 Y CB -0.245 38.367 38.460 0.253 0.000 0.981 230 Y HN 0.194 nan 8.280 nan 0.000 0.507 231 D N -0.131 120.278 120.400 0.015 0.000 2.144 231 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 231 D C 1.926 178.171 176.300 -0.092 0.000 0.984 231 D CA 1.399 55.342 54.000 -0.095 0.000 0.834 231 D CB -0.581 40.233 40.800 0.024 0.000 0.955 231 D HN 0.547 nan 8.370 nan 0.000 0.465 232 N N 0.627 119.306 118.700 -0.035 0.000 2.188 232 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 232 N C 1.561 177.052 175.510 -0.032 0.000 1.018 232 N CA 0.776 53.806 53.050 -0.034 0.000 0.858 232 N CB 0.215 38.685 38.487 -0.029 0.000 0.989 232 N HN -0.026 nan 8.380 nan 0.000 0.426 233 E N 0.778 120.951 120.200 -0.046 0.000 2.208 233 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 233 E C 2.098 178.679 176.600 -0.031 0.000 0.988 233 E CA 0.358 56.752 56.400 -0.010 0.000 0.828 233 E CB -0.063 29.597 29.700 -0.067 0.000 0.763 233 E HN 0.380 nan 8.360 nan 0.000 0.478 234 L N 0.015 121.139 121.223 -0.165 0.000 2.056 234 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 234 L C 2.498 179.322 176.870 -0.077 0.000 1.078 234 L CA 1.298 56.026 54.840 -0.186 0.000 0.749 234 L CB -0.355 41.517 42.059 -0.313 0.000 0.901 234 L HN 0.204 nan 8.230 nan 0.000 0.433 235 Q N -0.550 119.227 119.800 -0.039 0.000 2.079 235 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 235 Q C 2.105 178.150 176.000 0.074 0.000 0.974 235 Q CA 1.695 57.501 55.803 0.005 0.000 0.840 235 Q CB -0.413 28.326 28.738 0.001 0.000 0.898 235 Q HN 0.444 nan 8.270 nan 0.000 0.430 236 Y N 0.343 120.614 120.300 -0.048 0.000 2.224 236 Y HA -0.161 4.388 4.550 -0.001 0.000 0.289 236 Y C 2.021 177.944 175.900 0.039 0.000 1.146 236 Y CA 2.038 60.128 58.100 -0.016 0.000 1.182 236 Y CB -0.513 37.919 38.460 -0.046 0.000 0.983 236 Y HN 0.152 nan 8.280 nan 0.000 0.524 237 T N 0.001 114.550 114.554 -0.009 0.000 2.777 237 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 237 T C 1.459 176.178 174.700 0.031 0.000 1.040 237 T CA 1.497 63.592 62.100 -0.008 0.000 1.141 237 T CB -0.296 68.536 68.868 -0.061 0.000 0.868 237 T HN 0.335 nan 8.240 nan 0.000 0.444 238 D N 1.211 121.607 120.400 -0.007 0.000 2.117 238 D HA -0.077 4.563 4.640 -0.001 0.000 0.197 238 D C 2.176 178.484 176.300 0.012 0.000 0.987 238 D CA 1.075 55.071 54.000 -0.007 0.000 0.829 238 D CB -0.131 40.657 40.800 -0.019 0.000 0.961 238 D HN 0.536 nan 8.370 nan 0.000 0.460 239 E N -0.058 120.160 120.200 0.031 0.000 2.158 239 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 239 E C 2.337 178.998 176.600 0.101 0.000 0.982 239 E CA 0.102 56.559 56.400 0.094 0.000 0.823 239 E CB 0.166 29.947 29.700 0.135 0.000 0.766 239 E HN 0.223 nan 8.360 nan 0.000 0.468 240 L N -0.361 120.829 121.223 -0.055 0.000 2.023 240 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 240 L C 1.266 177.885 176.870 -0.419 0.000 1.073 240 L CA 1.072 55.717 54.840 -0.324 0.000 0.745 240 L CB -0.021 41.670 42.059 -0.614 0.000 0.900 240 L HN 0.177 nan 8.230 nan 0.000 0.435 241 Y N -0.943 119.246 120.300 -0.185 0.000 2.645 241 Y HA 0.241 4.790 4.550 -0.001 0.000 0.307 241 Y C 1.835 177.621 175.900 -0.190 0.000 1.151 241 Y CA 0.029 58.019 58.100 -0.184 0.000 1.291 241 Y CB -0.398 37.945 38.460 -0.195 0.000 1.135 241 Y HN 0.072 nan 8.280 nan 0.000 0.523 242 A N 0.339 123.124 122.820 -0.060 0.000 1.908 242 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 242 A C 1.719 179.237 177.584 -0.111 0.000 1.181 242 A CA 1.569 53.566 52.037 -0.067 0.000 0.627 242 A CB -0.236 18.740 19.000 -0.040 0.000 0.818 242 A HN 0.508 nan 8.150 nan 0.000 0.445 243 E N 0.142 120.254 120.200 -0.147 0.000 2.368 243 E HA 0.103 4.453 4.350 -0.001 0.000 0.188 243 E C -0.162 176.277 176.600 -0.268 0.000 1.061 243 E CA 0.392 56.688 56.400 -0.174 0.000 0.933 243 E CB -0.091 29.516 29.700 -0.156 0.000 1.091 243 E HN 0.714 nan 8.360 nan 0.000 0.458 244 T N -2.390 111.967 114.554 -0.328 0.000 2.896 244 T HA 0.376 4.725 4.350 -0.001 0.000 0.297 244 T C -2.618 171.759 174.700 -0.538 0.000 1.108 244 T CA -1.884 59.842 62.100 -0.623 0.000 1.004 244 T CB 2.173 70.506 68.868 -0.891 0.000 1.159 244 T HN -0.245 nan 8.240 nan 0.000 0.499 245 P HA 0.320 nan 4.420 nan 0.000 0.248 245 P C -0.291 176.856 177.300 -0.256 0.000 1.708 245 P CA -0.318 62.548 63.100 -0.389 0.000 1.062 245 P CB -0.191 31.349 31.700 -0.268 0.000 1.562 246 W N -0.564 120.588 121.300 -0.247 0.000 3.127 246 W HA 0.412 5.072 4.660 -0.001 0.000 0.344 246 W C 1.713 177.819 176.519 -0.688 0.000 1.151 246 W CA -0.139 56.916 57.345 -0.483 0.000 1.765 246 W CB -1.190 27.876 29.460 -0.657 0.000 1.085 246 W HN 0.039 nan 8.180 nan 0.000 0.596 247 A N 1.125 123.761 122.820 -0.308 0.000 1.903 247 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 247 A C 1.816 179.202 177.584 -0.330 0.000 1.191 247 A CA 2.469 54.300 52.037 -0.344 0.000 0.638 247 A CB -0.687 18.206 19.000 -0.179 0.000 0.823 247 A HN 0.045 nan 8.150 nan 0.000 0.451 248 D N -0.578 119.692 120.400 -0.217 0.000 2.178 248 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 248 D C 1.474 177.671 176.300 -0.172 0.000 0.974 248 D CA 1.095 55.004 54.000 -0.151 0.000 0.841 248 D CB -0.312 40.439 40.800 -0.081 0.000 0.953 248 D HN 0.426 nan 8.370 nan 0.000 0.478 249 D N -0.062 120.189 120.400 -0.248 0.000 2.183 249 D HA -0.067 4.572 4.640 -0.001 0.000 0.203 249 D C 2.098 178.162 176.300 -0.394 0.000 0.969 249 D CA 0.263 54.136 54.000 -0.211 0.000 0.842 249 D CB 0.547 41.287 40.800 -0.100 0.000 0.957 249 D HN 0.014 nan 8.370 nan 0.000 0.484 250 V N 0.962 120.383 119.914 -0.823 0.000 2.379 250 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 250 V C 2.357 178.319 176.094 -0.220 0.000 1.044 250 V CA 1.304 63.116 62.300 -0.814 0.000 1.036 250 V CB -0.285 30.855 31.823 -1.138 0.000 0.664 250 V HN 0.105 nan 8.190 nan 0.000 0.453 251 K N 0.585 120.864 120.400 -0.201 0.000 2.148 251 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 251 K C 2.255 178.860 176.600 0.009 0.000 1.050 251 K CA 1.357 57.606 56.287 -0.064 0.000 0.942 251 K CB -0.347 32.104 32.500 -0.081 0.000 0.724 251 K HN 0.472 nan 8.250 nan 0.000 0.446 252 A N 0.656 123.484 122.820 0.014 0.000 1.968 252 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 252 A C 1.877 179.567 177.584 0.175 0.000 1.169 252 A CA 0.849 52.922 52.037 0.061 0.000 0.638 252 A CB -0.483 18.553 19.000 0.059 0.000 0.812 252 A HN 0.304 nan 8.150 nan 0.000 0.446 253 F N 0.342 120.328 119.950 0.060 0.000 2.325 253 F HA 0.020 4.546 4.527 -0.001 0.000 0.299 253 F C 1.753 177.702 175.800 0.249 0.000 1.090 253 F CA 0.798 58.912 58.000 0.191 0.000 1.392 253 F CB -0.224 38.955 39.000 0.298 0.000 1.053 253 F HN 0.124 nan 8.300 nan 0.000 0.521 254 L N -1.331 119.996 121.223 0.173 0.000 2.027 254 L HA -0.261 4.079 4.340 -0.001 0.000 0.206 254 L C 2.577 179.503 176.870 0.093 0.000 1.074 254 L CA 1.248 56.215 54.840 0.211 0.000 0.745 254 L CB -0.891 41.339 42.059 0.285 0.000 0.898 254 L HN 0.141 nan 8.230 nan 0.000 0.433 255 C N -1.258 117.948 119.300 -0.155 0.000 2.425 255 C HA -0.213 4.247 4.460 -0.001 0.000 0.277 255 C C 2.723 177.586 174.990 -0.212 0.000 1.280 255 C CA 0.449 59.111 59.018 -0.594 0.000 1.744 255 C CB -0.876 26.409 27.740 -0.759 0.000 1.989 255 C HN 0.571 nan 8.230 nan 0.000 0.491 256 Y N 2.581 122.784 120.300 -0.163 0.000 2.181 256 Y HA -0.121 4.429 4.550 -0.001 0.000 0.288 256 Y C 2.271 178.071 175.900 -0.166 0.000 1.146 256 Y CA 1.820 59.856 58.100 -0.107 0.000 1.164 256 Y CB -0.662 37.772 38.460 -0.043 0.000 0.982 256 Y HN 0.306 nan 8.280 nan 0.000 0.515 257 N N 0.438 118.895 118.700 -0.406 0.000 2.354 257 N HA -0.071 4.669 4.740 -0.001 0.000 0.179 257 N C 1.949 177.322 175.510 -0.227 0.000 1.021 257 N CA 1.004 53.759 53.050 -0.493 0.000 0.887 257 N CB -0.296 37.861 38.487 -0.550 0.000 0.974 257 N HN 0.526 nan 8.380 nan 0.000 0.437 258 A N 1.850 124.507 122.820 -0.272 0.000 1.902 258 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 258 A C 2.014 179.428 177.584 -0.284 0.000 1.181 258 A CA 1.269 52.941 52.037 -0.607 0.000 0.623 258 A CB -0.369 18.055 19.000 -0.958 0.000 0.818 258 A HN 0.213 nan 8.150 nan 0.000 0.443 259 N N 0.082 118.686 118.700 -0.160 0.000 2.120 259 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 259 N C 1.588 177.039 175.510 -0.098 0.000 1.024 259 N CA 1.519 54.519 53.050 -0.083 0.000 0.852 259 N CB -0.336 38.131 38.487 -0.034 0.000 1.003 259 N HN 0.572 nan 8.380 nan 0.000 0.424 260 K N 0.625 120.912 120.400 -0.188 0.000 2.097 260 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 260 K C 1.996 178.584 176.600 -0.019 0.000 1.050 260 K CA 1.063 57.264 56.287 -0.143 0.000 0.938 260 K CB -0.067 32.266 32.500 -0.278 0.000 0.718 260 K HN 0.124 nan 8.250 nan 0.000 0.442 261 A N 1.184 124.016 122.820 0.020 0.000 1.930 261 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 261 A C 2.055 179.729 177.584 0.149 0.000 1.175 261 A CA 1.133 53.262 52.037 0.153 0.000 0.627 261 A CB -0.483 18.706 19.000 0.316 0.000 0.815 261 A HN 0.147 nan 8.150 nan 0.000 0.443 262 L N -1.036 120.247 121.223 0.099 0.000 2.093 262 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 262 L C 2.765 179.698 176.870 0.106 0.000 1.085 262 L CA 1.247 56.153 54.840 0.111 0.000 0.755 262 L CB -0.414 41.651 42.059 0.010 0.000 0.904 262 L HN 0.418 nan 8.230 nan 0.000 0.435 263 M N -0.887 118.752 119.600 0.064 0.000 2.229 263 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 263 M C 1.753 178.080 176.300 0.046 0.000 1.063 263 M CA 1.632 56.966 55.300 0.056 0.000 1.114 263 M CB -0.696 31.932 32.600 0.046 0.000 1.387 263 M HN 0.305 nan 8.290 nan 0.000 0.420 264 N N 0.806 119.539 118.700 0.055 0.000 2.166 264 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 264 N C 1.415 176.918 175.510 -0.012 0.000 1.019 264 N CA 0.952 54.034 53.050 0.054 0.000 0.856 264 N CB -0.102 38.438 38.487 0.088 0.000 0.993 264 N HN 0.305 nan 8.380 nan 0.000 0.426 265 L N -0.653 120.536 121.223 -0.057 0.000 2.591 265 L HA 0.206 4.546 4.340 -0.001 0.000 0.228 265 L C 1.152 177.851 176.870 -0.285 0.000 1.133 265 L CA 0.040 54.793 54.840 -0.145 0.000 0.880 265 L CB 0.083 41.998 42.059 -0.241 0.000 1.033 265 L HN 0.219 nan 8.230 nan 0.000 0.450 266 G N -1.246 107.437 108.800 -0.195 0.000 2.132 266 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.234 266 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.234 266 G C -0.202 174.572 174.900 -0.210 0.000 0.989 266 G CA -0.423 44.557 45.100 -0.201 0.000 0.676 266 G HN 0.185 nan 8.290 nan 0.000 0.522 267 Y N 0.407 120.763 120.300 0.093 0.000 2.453 267 Y HA 0.605 5.155 4.550 -0.001 0.000 0.326 267 Y C 0.873 176.851 175.900 0.129 0.000 1.186 267 Y CA -1.551 56.632 58.100 0.138 0.000 1.200 267 Y CB 0.705 39.254 38.460 0.149 0.000 1.247 267 Y HN 0.056 nan 8.280 nan 0.000 0.482 268 E N 2.663 123.086 120.200 0.371 0.000 2.384 268 E HA 0.138 4.488 4.350 -0.001 0.000 0.266 268 E C -2.388 174.344 176.600 0.221 0.000 1.012 268 E CA -1.594 54.942 56.400 0.226 0.000 0.901 268 E CB 0.341 30.136 29.700 0.159 0.000 0.967 268 E HN 0.296 nan 8.360 nan 0.000 0.435 269 P HA -0.061 nan 4.420 nan 0.000 0.265 269 P C 0.447 177.779 177.300 0.053 0.000 1.193 269 P CA 0.064 63.211 63.100 0.077 0.000 0.765 269 P CB 0.507 32.242 31.700 0.059 0.000 0.823 270 L N 3.903 125.114 121.223 -0.021 0.000 2.253 270 L HA 0.282 4.622 4.340 -0.001 0.000 0.205 270 L C 0.372 177.034 176.870 -0.348 0.000 1.078 270 L CA 1.062 55.785 54.840 -0.196 0.000 0.805 270 L CB -0.364 41.489 42.059 -0.345 0.000 0.963 270 L HN 0.144 nan 8.230 nan 0.000 0.459 271 F N 2.342 122.238 119.950 -0.090 0.000 2.420 271 F HA 0.383 4.909 4.527 -0.001 0.000 0.352 271 F C -1.604 174.173 175.800 -0.037 0.000 1.108 271 F CA -2.247 55.696 58.000 -0.095 0.000 1.162 271 F CB -0.088 38.827 39.000 -0.142 0.000 1.118 271 F HN 0.029 nan 8.300 nan 0.000 0.510 272 P HA 0.098 nan 4.420 nan 0.000 0.274 272 P C 0.156 177.520 177.300 0.108 0.000 1.246 272 P CA -0.190 62.966 63.100 0.094 0.000 0.795 272 P CB 0.911 32.649 31.700 0.065 0.000 1.006 273 A N 1.646 124.515 122.820 0.083 0.000 1.948 273 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 273 A C 1.921 179.549 177.584 0.073 0.000 1.177 273 A CA 1.844 53.929 52.037 0.080 0.000 0.636 273 A CB -1.181 17.857 19.000 0.063 0.000 0.815 273 A HN 0.723 nan 8.150 nan 0.000 0.449 274 E N -0.302 119.937 120.200 0.065 0.000 2.204 274 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 274 E C 1.754 178.391 176.600 0.062 0.000 0.989 274 E CA 1.285 57.719 56.400 0.056 0.000 0.824 274 E CB -0.449 29.280 29.700 0.048 0.000 0.756 274 E HN 0.705 nan 8.360 nan 0.000 0.477 275 M N 0.137 119.785 119.600 0.081 0.000 2.514 275 M HA 0.171 4.651 4.480 -0.001 0.000 0.258 275 M C 1.575 177.901 176.300 0.044 0.000 1.119 275 M CA 0.880 56.224 55.300 0.074 0.000 1.111 275 M CB 0.448 33.127 32.600 0.132 0.000 1.390 275 M HN 0.169 nan 8.290 nan 0.000 0.475 276 A N -0.332 122.533 122.820 0.075 0.000 2.564 276 A HA 0.188 4.507 4.320 -0.001 0.000 0.279 276 A C 0.102 177.744 177.584 0.098 0.000 1.232 276 A CA -0.276 51.820 52.037 0.098 0.000 0.950 276 A CB -0.036 19.054 19.000 0.150 0.000 1.138 276 A HN 0.248 nan 8.150 nan 0.000 0.526 277 E N 1.297 121.536 120.200 0.066 0.000 1.985 277 E HA 0.227 4.577 4.350 -0.001 0.000 0.268 277 E C -0.717 175.905 176.600 0.037 0.000 1.219 277 E CA -0.057 56.369 56.400 0.043 0.000 0.942 277 E CB 0.542 30.264 29.700 0.037 0.000 1.045 277 E HN 0.265 nan 8.360 nan 0.000 0.413 278 V N 3.839 123.759 119.914 0.011 0.000 2.649 278 V HA -0.011 4.108 4.120 -0.001 0.000 0.292 278 V C 0.973 177.063 176.094 -0.006 0.000 1.055 278 V CA -0.640 61.671 62.300 0.019 0.000 1.023 278 V CB 1.105 32.902 31.823 -0.043 0.000 0.992 278 V HN 0.635 nan 8.190 nan 0.000 0.480 279 N N 4.999 123.712 118.700 0.022 0.000 2.365 279 N HA -0.007 4.733 4.740 -0.001 0.000 0.265 279 N C -1.693 173.785 175.510 -0.053 0.000 1.288 279 N CA -1.000 52.052 53.050 0.004 0.000 0.869 279 N CB 1.344 39.858 38.487 0.046 0.000 1.071 279 N HN 0.380 nan 8.380 nan 0.000 0.480 280 P HA -0.122 nan 4.420 nan 0.000 0.221 280 P C 0.674 177.919 177.300 -0.091 0.000 1.145 280 P CA 0.960 64.022 63.100 -0.064 0.000 0.795 280 P CB 0.170 31.845 31.700 -0.042 0.000 0.775 281 A N -0.631 122.126 122.820 -0.104 0.000 1.968 281 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 281 A C 2.019 179.475 177.584 -0.213 0.000 1.169 281 A CA 1.134 53.082 52.037 -0.149 0.000 0.638 281 A CB -1.185 17.720 19.000 -0.159 0.000 0.812 281 A HN 0.044 nan 8.150 nan 0.000 0.446 282 I N -0.113 120.307 120.570 -0.250 0.000 2.286 282 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 282 I C 2.365 178.333 176.117 -0.248 0.000 1.104 282 I CA 1.063 62.138 61.300 -0.374 0.000 1.397 282 I CB -1.396 36.283 38.000 -0.535 0.000 1.072 282 I HN 0.279 nan 8.210 nan 0.000 0.417 283 L N 0.798 121.920 121.223 -0.168 0.000 2.093 283 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 283 L C 2.752 179.581 176.870 -0.068 0.000 1.085 283 L CA 1.179 55.961 54.840 -0.096 0.000 0.755 283 L CB -0.652 41.343 42.059 -0.107 0.000 0.904 283 L HN 0.167 nan 8.230 nan 0.000 0.435 284 A N -0.060 122.706 122.820 -0.090 0.000 2.014 284 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 284 A C 2.503 180.035 177.584 -0.087 0.000 1.163 284 A CA 1.388 53.378 52.037 -0.078 0.000 0.652 284 A CB -0.473 18.478 19.000 -0.083 0.000 0.808 284 A HN 0.376 nan 8.150 nan 0.000 0.449 285 A N -0.663 122.085 122.820 -0.121 0.000 1.929 285 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 285 A C 1.996 179.531 177.584 -0.080 0.000 1.176 285 A CA 1.423 53.384 52.037 -0.126 0.000 0.628 285 A CB -0.415 18.469 19.000 -0.194 0.000 0.816 285 A HN 0.380 nan 8.150 nan 0.000 0.444 286 L N -0.730 120.467 121.223 -0.043 0.000 1.988 286 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 286 L C 1.524 178.394 176.870 0.000 0.000 1.071 286 L CA 2.026 56.877 54.840 0.018 0.000 0.744 286 L CB -0.352 41.772 42.059 0.109 0.000 0.893 286 L HN 0.299 nan 8.230 nan 0.000 0.433 287 S N -0.188 115.510 115.700 -0.003 0.000 2.601 287 S HA 0.480 4.950 4.470 -0.001 0.000 0.312 287 S C -2.305 172.279 174.600 -0.027 0.000 1.107 287 S CA -1.529 56.666 58.200 -0.009 0.000 1.129 287 S CB 0.380 63.587 63.200 0.010 0.000 0.982 287 S HN -0.083 nan 8.310 nan 0.000 0.469 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 288 P CB 0.000 31.671 31.700 -0.049 0.000 0.726