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 1ijg_1_A DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFLGIKXX XXXXXXXXXX XXXXXXDEQI ESSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.602 174.600 0.003 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 12 I N 2.497 123.068 120.570 0.002 0.000 3.728 12 I HA 0.236 4.406 4.170 0.000 0.000 0.307 12 I C 1.848 177.970 176.117 0.009 0.000 1.276 12 I CA 0.186 61.490 61.300 0.006 0.000 1.285 12 I CB -2.031 35.972 38.000 0.005 0.000 1.038 12 I HN 0.403 nan 8.210 nan 0.000 0.445 13 N N 1.440 120.143 118.700 0.006 0.000 2.205 13 N HA -0.233 4.507 4.740 0.000 0.000 0.186 13 N C 1.844 177.361 175.510 0.011 0.000 1.015 13 N CA 1.060 54.114 53.050 0.006 0.000 0.862 13 N CB 0.174 38.662 38.487 0.002 0.000 0.986 13 N HN 0.484 nan 8.380 nan 0.000 0.429 14 E N 0.968 121.175 120.200 0.012 0.000 2.072 14 E HA -0.092 4.258 4.350 0.000 0.000 0.190 14 E C 1.947 178.560 176.600 0.022 0.000 0.982 14 E CA 0.556 56.965 56.400 0.015 0.000 0.803 14 E CB 0.127 29.834 29.700 0.012 0.000 0.755 14 E HN 0.320 nan 8.360 nan 0.000 0.453 15 I N 1.051 121.634 120.570 0.022 0.000 2.361 15 I HA -0.256 3.914 4.170 0.000 0.000 0.251 15 I C 2.603 178.744 176.117 0.041 0.000 1.133 15 I CA 0.892 62.209 61.300 0.028 0.000 1.413 15 I CB -0.187 37.827 38.000 0.024 0.000 1.073 15 I HN 0.181 nan 8.210 nan 0.000 0.424 16 Q N 1.387 121.209 119.800 0.038 0.000 2.123 16 Q HA -0.176 4.164 4.340 0.000 0.000 0.199 16 Q C 2.214 178.250 176.000 0.060 0.000 0.966 16 Q CA 1.522 57.355 55.803 0.049 0.000 0.845 16 Q CB -0.285 28.472 28.738 0.032 0.000 0.907 16 Q HN 0.291 nan 8.270 nan 0.000 0.439 17 R N -0.481 120.046 120.500 0.045 0.000 2.120 17 R HA -0.119 4.221 4.340 0.000 0.000 0.234 17 R C 2.057 178.396 176.300 0.066 0.000 1.123 17 R CA 1.619 57.747 56.100 0.046 0.000 0.975 17 R CB 0.053 30.369 30.300 0.027 0.000 0.866 17 R HN 0.420 nan 8.270 nan 0.000 0.446 18 Q N -0.312 119.525 119.800 0.062 0.000 2.245 18 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 18 Q C 1.884 177.938 176.000 0.091 0.000 0.955 18 Q CA 1.108 56.951 55.803 0.067 0.000 0.870 18 Q CB 0.088 28.854 28.738 0.046 0.000 0.945 18 Q HN 0.252 nan 8.270 nan 0.000 0.461 19 K N 1.303 121.769 120.400 0.110 0.000 2.062 19 K HA -0.119 4.201 4.320 0.000 0.000 0.205 19 K C 2.165 178.937 176.600 0.287 0.000 1.051 19 K CA 0.710 57.098 56.287 0.168 0.000 0.941 19 K CB 0.042 32.643 32.500 0.168 0.000 0.719 19 K HN -0.043 nan 8.250 nan 0.000 0.440 20 R N 0.528 121.172 120.500 0.239 0.000 2.096 20 R HA -0.118 4.222 4.340 0.000 0.000 0.235 20 R C 1.515 178.010 176.300 0.325 0.000 1.127 20 R CA 1.721 57.989 56.100 0.280 0.000 0.968 20 R CB -0.184 30.209 30.300 0.156 0.000 0.861 20 R HN 0.212 nan 8.270 nan 0.000 0.440 21 N N 0.523 119.363 118.700 0.234 0.000 2.188 21 N HA -0.115 4.625 4.740 0.000 0.000 0.184 21 N C 1.701 177.366 175.510 0.257 0.000 1.018 21 N CA 0.976 54.179 53.050 0.255 0.000 0.858 21 N CB -0.170 38.413 38.487 0.159 0.000 0.989 21 N HN 0.199 nan 8.380 nan 0.000 0.426 22 R N -1.048 119.546 120.500 0.158 0.000 2.096 22 R HA -0.097 4.243 4.340 0.000 0.000 0.235 22 R C 1.525 177.803 176.300 -0.036 0.000 1.127 22 R CA 1.272 57.379 56.100 0.011 0.000 0.968 22 R CB -0.162 30.080 30.300 -0.098 0.000 0.861 22 R HN 0.320 nan 8.270 nan 0.000 0.440 23 W N -0.714 120.674 121.300 0.147 0.000 2.418 23 W HA -0.090 4.570 4.660 0.000 0.000 0.292 23 W C 1.884 178.602 176.519 0.331 0.000 1.213 23 W CA 0.373 57.827 57.345 0.181 0.000 1.283 23 W CB -0.435 29.163 29.460 0.229 0.000 1.119 23 W HN 0.050 nan 8.180 nan 0.000 0.542 24 F N 0.989 121.193 119.950 0.423 0.000 2.095 24 F HA -0.255 4.272 4.527 0.000 0.000 0.298 24 F C 1.991 177.947 175.800 0.261 0.000 1.104 24 F CA 1.578 59.787 58.000 0.349 0.000 1.232 24 F CB -0.718 38.412 39.000 0.217 0.000 0.987 24 F HN -0.278 nan 8.300 nan 0.000 0.475 25 I N 0.334 120.925 120.570 0.034 0.000 2.286 25 I HA -0.286 3.884 4.170 0.000 0.000 0.248 25 I C 2.449 178.487 176.117 -0.132 0.000 1.115 25 I CA 1.876 63.109 61.300 -0.111 0.000 1.392 25 I CB -1.950 36.053 38.000 0.005 0.000 1.065 25 I HN 0.316 nan 8.210 nan 0.000 0.418 26 H N 0.867 119.832 119.070 -0.175 0.000 2.289 26 H HA -0.247 4.309 4.556 0.000 0.000 0.296 26 H C 2.254 177.475 175.328 -0.179 0.000 1.091 26 H CA 2.265 58.147 56.048 -0.278 0.000 1.274 26 H CB -0.544 28.902 29.762 -0.526 0.000 1.364 26 H HN 0.316 nan 8.280 nan 0.000 0.490 27 Y N -0.281 119.983 120.300 -0.060 0.000 2.242 27 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 27 Y C 2.859 178.684 175.900 -0.125 0.000 1.137 27 Y CA 0.890 58.988 58.100 -0.003 0.000 1.181 27 Y CB -0.132 38.457 38.460 0.216 0.000 0.989 27 Y HN 0.239 nan 8.280 nan 0.000 0.527 28 L N 0.101 121.221 121.223 -0.172 0.000 2.017 28 L HA -0.277 4.063 4.340 0.000 0.000 0.208 28 L C 1.733 178.494 176.870 -0.182 0.000 1.073 28 L CA 1.566 56.249 54.840 -0.262 0.000 0.745 28 L CB -0.352 41.425 42.059 -0.470 0.000 0.894 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 N N -0.873 117.721 118.700 -0.177 0.000 2.188 29 N HA -0.235 4.505 4.740 0.000 0.000 0.184 29 N C 1.656 177.102 175.510 -0.108 0.000 1.018 29 N CA 1.094 54.059 53.050 -0.142 0.000 0.858 29 N CB -0.497 37.918 38.487 -0.121 0.000 0.989 29 N HN 0.359 nan 8.380 nan 0.000 0.426 30 Y N 1.646 121.771 120.300 -0.292 0.000 2.200 30 Y HA 0.026 4.576 4.550 0.000 0.000 0.290 30 Y C 2.097 177.923 175.900 -0.123 0.000 1.137 30 Y CA 0.958 58.919 58.100 -0.231 0.000 1.163 30 Y CB -0.607 37.648 38.460 -0.343 0.000 0.988 30 Y HN -0.045 nan 8.280 nan 0.000 0.518 31 L N -0.287 120.855 121.223 -0.134 0.000 2.046 31 L HA -0.269 4.071 4.340 0.000 0.000 0.208 31 L C 2.575 179.214 176.870 -0.385 0.000 1.077 31 L CA 1.653 56.327 54.840 -0.276 0.000 0.747 31 L CB -0.570 41.379 42.059 -0.183 0.000 0.896 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 Q N -0.885 118.672 119.800 -0.405 0.000 2.030 32 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 32 Q C 2.454 177.907 176.000 -0.911 0.000 0.986 32 Q CA 2.028 57.379 55.803 -0.753 0.000 0.843 32 Q CB -0.256 28.101 28.738 -0.635 0.000 0.904 32 Q HN 0.383 nan 8.270 nan 0.000 0.420 33 S N 0.282 115.699 115.700 -0.473 0.000 2.387 33 S HA -0.160 4.310 4.470 0.000 0.000 0.230 33 S C 1.860 176.323 174.600 -0.229 0.000 1.035 33 S CA 1.037 59.086 58.200 -0.250 0.000 1.014 33 S CB -0.187 62.981 63.200 -0.052 0.000 0.836 33 S HN 0.312 nan 8.310 nan 0.000 0.466 34 L N 0.552 121.599 121.223 -0.294 0.000 2.109 34 L HA 0.014 4.354 4.340 0.000 0.000 0.207 34 L C 2.960 179.641 176.870 -0.315 0.000 1.086 34 L CA 1.032 55.705 54.840 -0.278 0.000 0.760 34 L CB -0.735 41.105 42.059 -0.365 0.000 0.910 34 L HN 0.443 nan 8.230 nan 0.000 0.437 35 A N -0.311 122.241 122.820 -0.446 0.000 1.858 35 A HA -0.243 4.077 4.320 0.000 0.000 0.216 35 A C 2.036 179.371 177.584 -0.415 0.000 1.190 35 A CA 1.475 53.198 52.037 -0.523 0.000 0.617 35 A CB -0.919 17.689 19.000 -0.655 0.000 0.827 35 A HN 0.341 nan 8.150 nan 0.000 0.443 36 Y N 0.937 121.028 120.300 -0.349 0.000 2.207 36 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 36 Y C 2.576 178.494 175.900 0.031 0.000 1.156 36 Y CA 1.354 59.395 58.100 -0.099 0.000 1.182 36 Y CB -1.136 37.308 38.460 -0.027 0.000 0.979 36 Y HN 0.684 nan 8.280 nan 0.000 0.521 37 Q N -0.399 119.468 119.800 0.111 0.000 2.482 37 Q HA -0.016 4.324 4.340 0.000 0.000 0.209 37 Q C 1.622 177.634 176.000 0.019 0.000 0.961 37 Q CA 0.619 56.474 55.803 0.086 0.000 0.945 37 Q CB -0.737 28.029 28.738 0.048 0.000 1.012 37 Q HN 0.257 nan 8.270 nan 0.000 0.515 38 L N -0.062 121.115 121.223 -0.077 0.000 1.951 38 L HA -0.035 4.305 4.340 0.000 0.000 0.222 38 L C 0.361 176.975 176.870 -0.426 0.000 1.078 38 L CA 1.654 56.291 54.840 -0.338 0.000 0.778 38 L CB -0.650 41.049 42.059 -0.599 0.000 0.893 38 L HN 0.287 nan 8.230 nan 0.000 0.436 39 F N -0.825 119.242 119.950 0.194 0.000 2.379 39 F HA 0.406 4.933 4.527 0.000 0.000 0.332 39 F C 0.540 176.404 175.800 0.106 0.000 1.096 39 F CA -0.686 57.364 58.000 0.085 0.000 1.105 39 F CB 0.537 39.527 39.000 -0.017 0.000 1.189 39 F HN -0.026 nan 8.300 nan 0.000 0.515 40 E N 1.910 122.204 120.200 0.156 0.000 2.199 40 E HA 0.319 4.669 4.350 0.000 0.000 0.265 40 E C -1.864 174.773 176.600 0.061 0.000 0.882 40 E CA -0.679 55.820 56.400 0.166 0.000 0.759 40 E CB 1.037 30.806 29.700 0.116 0.000 1.148 40 E HN 0.531 nan 8.360 nan 0.000 0.412 41 W N 2.401 123.748 121.300 0.079 0.000 2.512 41 W HA 0.386 5.046 4.660 0.000 0.000 0.335 41 W C -0.015 176.518 176.519 0.024 0.000 1.088 41 W CA -0.427 56.941 57.345 0.039 0.000 1.236 41 W CB 1.207 30.686 29.460 0.032 0.000 1.307 41 W HN 0.371 nan 8.180 nan 0.000 0.567 42 E N 0.562 120.900 120.200 0.230 0.000 2.317 42 E HA 0.275 4.625 4.350 0.000 0.000 0.270 42 E C -0.538 176.127 176.600 0.109 0.000 0.885 42 E CA -0.960 55.519 56.400 0.131 0.000 0.760 42 E CB 1.693 31.433 29.700 0.066 0.000 1.227 42 E HN 0.590 nan 8.360 nan 0.000 0.434 43 N N 0.542 119.284 118.700 0.071 0.000 2.776 43 N HA -0.200 4.540 4.740 0.000 0.000 0.249 43 N C -0.976 174.552 175.510 0.029 0.000 1.111 43 N CA -0.162 52.912 53.050 0.039 0.000 0.711 43 N CB -1.129 37.374 38.487 0.027 0.000 1.065 43 N HN 0.175 nan 8.380 nan 0.000 0.556 44 L N 0.324 121.576 121.223 0.048 0.000 2.371 44 L HA 0.428 4.769 4.340 0.000 0.000 0.272 44 L C -1.671 175.183 176.870 -0.026 0.000 1.124 44 L CA -1.409 53.443 54.840 0.019 0.000 0.816 44 L CB -0.273 41.807 42.059 0.035 0.000 1.129 44 L HN -0.157 nan 8.230 nan 0.000 0.448 45 P HA 0.057 nan 4.420 nan 0.000 0.264 45 P C -1.970 175.308 177.300 -0.038 0.000 1.193 45 P CA -0.734 62.312 63.100 -0.089 0.000 0.763 45 P CB 0.153 31.724 31.700 -0.215 0.000 0.810 46 P HA -0.178 nan 4.420 nan 0.000 0.222 46 P C 1.255 178.528 177.300 -0.044 0.000 1.142 46 P CA 1.466 64.553 63.100 -0.023 0.000 0.788 46 P CB -0.061 31.629 31.700 -0.016 0.000 0.767 47 T N -2.098 112.424 114.554 -0.053 0.000 3.148 47 T HA 0.067 4.417 4.350 0.000 0.000 0.253 47 T C 0.635 175.251 174.700 -0.140 0.000 1.134 47 T CA 0.040 62.081 62.100 -0.098 0.000 1.051 47 T CB -0.522 68.282 68.868 -0.108 0.000 0.959 47 T HN -0.205 nan 8.240 nan 0.000 0.525 48 I N 3.150 123.651 120.570 -0.115 0.000 2.339 48 I HA 0.319 4.489 4.170 0.000 0.000 0.290 48 I C 0.204 176.272 176.117 -0.081 0.000 0.994 48 I CA -0.838 60.386 61.300 -0.125 0.000 1.191 48 I CB 1.014 38.961 38.000 -0.089 0.000 1.343 48 I HN 0.251 nan 8.210 nan 0.000 0.458 49 N N 8.096 126.746 118.700 -0.083 0.000 2.415 49 N HA 0.216 4.956 4.740 0.000 0.000 0.246 49 N C -1.810 173.721 175.510 0.035 0.000 1.078 49 N CA -1.267 51.771 53.050 -0.021 0.000 0.942 49 N CB 1.436 39.902 38.487 -0.036 0.000 1.140 49 N HN 0.254 nan 8.380 nan 0.000 0.501 50 P HA -0.201 nan 4.420 nan 0.000 0.215 50 P C 1.328 178.679 177.300 0.085 0.000 1.157 50 P CA 0.864 63.982 63.100 0.030 0.000 0.874 50 P CB 0.208 31.960 31.700 0.087 0.000 0.790 51 S N -1.669 114.098 115.700 0.112 0.000 2.353 51 S HA -0.205 4.265 4.470 0.000 0.000 0.222 51 S C 1.836 176.501 174.600 0.108 0.000 1.035 51 S CA 1.121 59.392 58.200 0.119 0.000 1.025 51 S CB -1.187 62.082 63.200 0.114 0.000 0.902 51 S HN 0.048 nan 8.310 nan 0.000 0.440 52 F N 1.560 121.498 119.950 -0.020 0.000 2.134 52 F HA -0.043 4.484 4.527 0.000 0.000 0.299 52 F C 1.884 177.662 175.800 -0.037 0.000 1.097 52 F CA 1.452 59.434 58.000 -0.030 0.000 1.264 52 F CB -0.456 38.526 39.000 -0.031 0.000 1.001 52 F HN 0.305 nan 8.300 nan 0.000 0.479 53 L N 0.788 122.111 121.223 0.167 0.000 1.971 53 L HA -0.236 4.104 4.340 0.000 0.000 0.215 53 L C 2.375 179.218 176.870 -0.046 0.000 1.072 53 L CA 2.052 56.899 54.840 0.011 0.000 0.758 53 L CB -1.060 40.885 42.059 -0.190 0.000 0.889 53 L HN 0.086 nan 8.230 nan 0.000 0.433 54 E N -0.033 120.185 120.200 0.031 0.000 2.072 54 E HA -0.210 4.140 4.350 0.000 0.000 0.191 54 E C 2.213 178.840 176.600 0.045 0.000 0.985 54 E CA 1.237 57.729 56.400 0.154 0.000 0.801 54 E CB -0.179 29.728 29.700 0.345 0.000 0.750 54 E HN 0.556 nan 8.360 nan 0.000 0.452 55 K N 0.406 120.703 120.400 -0.172 0.000 2.152 55 K HA -0.063 4.257 4.320 0.000 0.000 0.206 55 K C 2.311 178.672 176.600 -0.398 0.000 1.048 55 K CA 1.227 57.180 56.287 -0.558 0.000 0.933 55 K CB -0.043 32.057 32.500 -0.667 0.000 0.721 55 K HN -0.070 nan 8.250 nan 0.000 0.447 56 S N 1.172 116.695 115.700 -0.295 0.000 2.357 56 S HA -0.024 4.446 4.470 0.000 0.000 0.221 56 S C 1.942 176.570 174.600 0.046 0.000 1.031 56 S CA 0.860 58.993 58.200 -0.110 0.000 0.982 56 S CB -0.152 62.914 63.200 -0.224 0.000 0.853 56 S HN 0.200 nan 8.310 nan 0.000 0.458 57 I N 1.011 121.586 120.570 0.009 0.000 2.335 57 I HA -0.216 3.955 4.170 0.000 0.000 0.251 57 I C 2.381 178.534 176.117 0.060 0.000 1.129 57 I CA 1.200 62.527 61.300 0.045 0.000 1.402 57 I CB -0.414 37.602 38.000 0.027 0.000 1.069 57 I HN 0.347 nan 8.210 nan 0.000 0.424 58 H N 0.740 119.875 119.070 0.109 0.000 2.403 58 H HA -0.022 4.534 4.556 0.000 0.000 0.298 58 H C 2.130 177.503 175.328 0.075 0.000 1.059 58 H CA 1.132 57.286 56.048 0.176 0.000 1.363 58 H CB 0.068 29.991 29.762 0.268 0.000 1.410 58 H HN 0.489 nan 8.280 nan 0.000 0.528 59 Q N -0.510 119.259 119.800 -0.053 0.000 2.245 59 Q HA -0.015 4.325 4.340 0.000 0.000 0.201 59 Q C 1.086 176.777 176.000 -0.515 0.000 0.955 59 Q CA 0.948 56.526 55.803 -0.376 0.000 0.870 59 Q CB 0.279 28.546 28.738 -0.785 0.000 0.945 59 Q HN 0.393 nan 8.270 nan 0.000 0.461 60 F N -1.825 118.126 119.950 0.002 0.000 2.712 60 F HA 0.366 4.893 4.527 0.000 0.000 0.297 60 F C 1.428 177.259 175.800 0.051 0.000 1.114 60 F CA 0.263 58.229 58.000 -0.056 0.000 1.305 60 F CB 1.166 39.975 39.000 -0.318 0.000 1.086 60 F HN 0.104 nan 8.300 nan 0.000 0.599 61 G N 0.219 109.184 108.800 0.276 0.000 2.195 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 61 G C -0.218 174.986 174.900 0.506 0.000 0.990 61 G CA 0.016 45.369 45.100 0.421 0.000 0.639 61 G HN 0.542 nan 8.290 nan 0.000 0.514 62 Y N -3.158 117.299 120.300 0.261 0.000 2.732 62 Y HA 0.747 5.297 4.550 0.000 0.000 0.342 62 Y C -1.255 174.735 175.900 0.150 0.000 1.203 62 Y CA -1.014 57.160 58.100 0.124 0.000 1.092 62 Y CB 0.806 39.255 38.460 -0.019 0.000 1.345 62 Y HN 0.904 nan 8.280 nan 0.000 0.458 63 V N 0.810 120.800 119.914 0.126 0.000 3.087 63 V HA 0.906 5.026 4.120 0.000 0.000 0.306 63 V C -0.271 175.845 176.094 0.037 0.000 1.187 63 V CA -0.197 62.151 62.300 0.080 0.000 0.999 63 V CB 2.161 34.011 31.823 0.045 0.000 1.049 63 V HN 1.462 nan 8.190 nan 0.000 0.431 64 G N 2.780 111.502 108.800 -0.130 0.000 2.356 64 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 64 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 64 G C -1.361 173.517 174.900 -0.036 0.000 1.145 64 G CA -0.227 44.574 45.100 -0.498 0.000 0.850 64 G HN 0.683 nan 8.290 nan 0.000 0.487 65 F N 3.769 123.669 119.950 -0.083 0.000 2.434 65 F HA 0.545 5.072 4.527 0.000 0.000 0.367 65 F C -1.293 174.544 175.800 0.062 0.000 1.093 65 F CA -1.221 56.766 58.000 -0.023 0.000 1.085 65 F CB 1.034 40.025 39.000 -0.014 0.000 1.322 65 F HN 0.470 nan 8.300 nan 0.000 0.452 66 Y N 5.464 125.481 120.300 -0.472 0.000 2.462 66 Y HA 0.389 4.939 4.550 0.000 0.000 0.346 66 Y C -0.958 174.617 175.900 -0.540 0.000 0.976 66 Y CA -1.721 56.034 58.100 -0.575 0.000 1.044 66 Y CB 1.418 39.125 38.460 -1.255 0.000 1.230 66 Y HN 0.498 nan 8.280 nan 0.000 0.455 67 K N 5.120 124.916 120.400 -1.007 0.000 2.184 67 K HA 0.143 4.463 4.320 0.000 0.000 0.259 67 K C -0.903 174.806 176.600 -1.485 0.000 1.119 67 K CA -0.298 55.268 56.287 -1.202 0.000 0.991 67 K CB -0.197 31.585 32.500 -1.196 0.000 1.522 67 K HN 0.813 nan 8.250 nan 0.000 0.405 68 D N 4.060 123.679 120.400 -1.301 0.000 2.458 68 D HA 0.014 4.654 4.640 0.000 0.000 0.243 68 D C -1.716 174.286 176.300 -0.495 0.000 1.146 68 D CA -1.607 51.904 54.000 -0.815 0.000 0.877 68 D CB 1.349 41.982 40.800 -0.278 0.000 1.176 68 D HN 0.274 nan 8.370 nan 0.000 0.461 69 P HA -0.095 nan 4.420 nan 0.000 0.223 69 P C 0.783 177.990 177.300 -0.154 0.000 1.151 69 P CA 0.428 63.413 63.100 -0.190 0.000 0.787 69 P CB 0.349 32.003 31.700 -0.077 0.000 0.788 70 V N -0.109 119.733 119.914 -0.119 0.000 2.490 70 V HA -0.011 4.109 4.120 0.000 0.000 0.238 70 V C 2.015 178.039 176.094 -0.117 0.000 1.056 70 V CA 1.102 63.349 62.300 -0.088 0.000 1.075 70 V CB -0.729 31.076 31.823 -0.032 0.000 0.746 70 V HN 0.028 nan 8.190 nan 0.000 0.479 71 I N -2.180 118.315 120.570 -0.125 0.000 3.875 71 I HA 0.417 4.587 4.170 0.000 0.000 0.329 71 I C 0.897 176.862 176.117 -0.253 0.000 1.295 71 I CA 0.470 61.677 61.300 -0.155 0.000 1.129 71 I CB 0.236 38.166 38.000 -0.115 0.000 1.008 71 I HN 0.316 nan 8.210 nan 0.000 0.413 72 S N 0.414 115.905 115.700 -0.349 0.000 3.569 72 S HA -0.255 4.215 4.470 0.000 0.000 0.635 72 S C -0.070 174.164 174.600 -0.611 0.000 2.396 72 S CA 0.126 58.010 58.200 -0.526 0.000 2.612 72 S CB -1.286 61.665 63.200 -0.415 0.000 0.331 72 S HN 0.564 nan 8.310 nan 0.000 1.764 73 Y N 0.711 120.698 120.300 -0.521 0.000 2.805 73 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 73 Y C 0.674 176.197 175.900 -0.628 0.000 1.241 73 Y CA 0.810 58.500 58.100 -0.682 0.000 1.546 73 Y CB 0.156 38.240 38.460 -0.626 0.000 1.248 73 Y HN 0.589 nan 8.280 nan 0.000 0.559 74 I N 2.673 122.901 120.570 -0.570 0.000 2.692 74 I HA 0.673 4.843 4.170 0.000 0.000 0.293 74 I C -1.207 174.627 176.117 -0.473 0.000 1.200 74 I CA -0.798 60.191 61.300 -0.519 0.000 1.036 74 I CB 1.691 39.322 38.000 -0.616 0.000 1.258 74 I HN 0.560 nan 8.210 nan 0.000 0.421 75 A N 6.392 129.018 122.820 -0.323 0.000 2.274 75 A HA 0.773 5.093 4.320 0.000 0.000 0.309 75 A C -0.454 177.143 177.584 0.021 0.000 1.226 75 A CA -0.193 51.786 52.037 -0.096 0.000 0.853 75 A CB 0.106 19.142 19.000 0.059 0.000 1.146 75 A HN 1.099 nan 8.150 nan 0.000 0.518 76 C N 1.558 120.933 119.300 0.124 0.000 2.898 76 C HA 0.756 5.216 4.460 0.000 0.000 0.304 76 C C -0.583 174.624 174.990 0.360 0.000 1.237 76 C CA -1.338 57.838 59.018 0.263 0.000 1.529 76 C CB 1.322 29.235 27.740 0.289 0.000 2.021 76 C HN 0.778 nan 8.230 nan 0.000 0.474 77 N N 0.460 119.350 118.700 0.316 0.000 2.456 77 N HA 0.796 5.536 4.740 0.000 0.000 0.296 77 N C 0.194 175.792 175.510 0.145 0.000 1.102 77 N CA 0.333 53.447 53.050 0.107 0.000 0.924 77 N CB 2.129 40.429 38.487 -0.311 0.000 1.186 77 N HN 1.289 nan 8.380 nan 0.000 0.492 78 G N -0.874 107.907 108.800 -0.031 0.000 2.435 78 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 78 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 78 G C -1.945 172.751 174.900 -0.339 0.000 1.240 78 G CA -0.292 44.638 45.100 -0.283 0.000 0.872 78 G HN 0.660 nan 8.290 nan 0.000 0.480 79 A N -0.692 121.843 122.820 -0.475 0.000 2.337 79 A HA 0.826 5.146 4.320 0.000 0.000 0.331 79 A C -0.572 176.727 177.584 -0.475 0.000 1.137 79 A CA -0.576 51.287 52.037 -0.290 0.000 0.807 79 A CB 1.050 19.941 19.000 -0.183 0.000 1.250 79 A HN 0.773 nan 8.150 nan 0.000 0.468 80 L N 1.890 122.936 121.223 -0.296 0.000 2.257 80 L HA 0.530 4.870 4.340 0.000 0.000 0.290 80 L C 0.551 177.319 176.870 -0.169 0.000 1.044 80 L CA -0.084 54.599 54.840 -0.262 0.000 0.810 80 L CB 1.099 43.006 42.059 -0.254 0.000 1.193 80 L HN 0.755 nan 8.230 nan 0.000 0.425 81 S N 1.641 117.246 115.700 -0.158 0.000 2.971 81 S HA 0.945 5.415 4.470 0.000 0.000 0.320 81 S C -0.225 174.329 174.600 -0.077 0.000 1.111 81 S CA 0.186 58.320 58.200 -0.109 0.000 0.870 81 S CB 1.621 64.747 63.200 -0.122 0.000 1.331 81 S HN 1.027 nan 8.310 nan 0.000 0.635 82 G N 0.909 109.672 108.800 -0.063 0.000 2.781 82 G HA2 -0.139 3.821 3.960 0.000 0.000 0.683 82 G HA3 -0.139 3.821 3.960 0.000 0.000 0.683 82 G C -0.669 174.212 174.900 -0.032 0.000 1.390 82 G CA -0.049 45.024 45.100 -0.044 0.000 0.850 82 G HN 0.844 nan 8.290 nan 0.000 0.557 83 Q N 0.335 120.120 119.800 -0.026 0.000 2.311 83 Q HA 0.350 4.690 4.340 0.000 0.000 0.272 83 Q C 0.960 176.947 176.000 -0.021 0.000 1.012 83 Q CA -0.368 55.421 55.803 -0.023 0.000 0.891 83 Q CB 0.418 29.142 28.738 -0.022 0.000 1.201 83 Q HN 0.520 nan 8.270 nan 0.000 0.391 84 R N 3.279 123.766 120.500 -0.021 0.000 2.537 84 R HA 0.051 4.391 4.340 0.000 0.000 0.280 84 R C -0.129 176.155 176.300 -0.028 0.000 1.058 84 R CA -0.228 55.862 56.100 -0.017 0.000 1.057 84 R CB -0.047 30.243 30.300 -0.016 0.000 0.973 84 R HN 0.773 nan 8.270 nan 0.000 0.438 85 D N 0.844 121.228 120.400 -0.027 0.000 2.398 85 D HA -0.036 4.604 4.640 0.000 0.000 0.264 85 D C 1.437 177.662 176.300 -0.125 0.000 1.263 85 D CA -0.541 53.415 54.000 -0.074 0.000 1.037 85 D CB 0.059 40.819 40.800 -0.068 0.000 1.101 85 D HN 0.204 nan 8.370 nan 0.000 0.551 86 V N -2.811 116.944 119.914 -0.265 0.000 2.688 86 V HA -0.183 3.937 4.120 0.000 0.000 0.256 86 V C 1.232 177.177 176.094 -0.249 0.000 1.084 86 V CA 1.086 63.186 62.300 -0.334 0.000 1.103 86 V CB -1.613 29.901 31.823 -0.515 0.000 0.688 86 V HN 0.553 nan 8.190 nan 0.000 0.480 87 Y N 0.700 120.979 120.300 -0.036 0.000 2.658 87 Y HA 0.360 4.910 4.550 0.000 0.000 0.276 87 Y C 1.451 177.315 175.900 -0.060 0.000 1.167 87 Y CA -0.055 58.008 58.100 -0.061 0.000 1.230 87 Y CB -0.269 38.141 38.460 -0.083 0.000 1.144 87 Y HN 0.460 nan 8.280 nan 0.000 0.529 88 N N 0.881 119.617 118.700 0.060 0.000 2.778 88 N HA -0.253 4.487 4.740 0.000 0.000 0.249 88 N C -0.422 175.097 175.510 0.015 0.000 1.069 88 N CA 0.746 53.806 53.050 0.017 0.000 0.831 88 N CB -0.650 37.838 38.487 0.001 0.000 1.142 88 N HN 0.498 nan 8.380 nan 0.000 0.573 89 Q N 0.020 119.852 119.800 0.052 0.000 2.306 89 Q HA 0.563 4.903 4.340 0.000 0.000 0.241 89 Q C 0.234 176.266 176.000 0.053 0.000 0.948 89 Q CA 0.081 55.922 55.803 0.063 0.000 0.886 89 Q CB 0.987 29.809 28.738 0.139 0.000 1.227 89 Q HN 0.409 nan 8.270 nan 0.000 0.457 90 A N 0.776 123.636 122.820 0.067 0.000 2.386 90 A HA 0.223 4.543 4.320 0.000 0.000 0.248 90 A C 0.763 178.376 177.584 0.049 0.000 1.082 90 A CA 0.122 52.182 52.037 0.037 0.000 0.789 90 A CB 0.259 19.272 19.000 0.022 0.000 1.025 90 A HN 0.891 nan 8.150 nan 0.000 0.490 91 T N -1.675 112.889 114.554 0.017 0.000 2.959 91 T HA 0.365 4.715 4.350 0.000 0.000 0.254 91 T C 0.107 174.808 174.700 0.002 0.000 1.003 91 T CA 0.298 62.410 62.100 0.020 0.000 0.950 91 T CB -0.062 68.811 68.868 0.008 0.000 1.090 91 T HN 0.403 nan 8.240 nan 0.000 0.503 92 V N 1.697 121.590 119.914 -0.036 0.000 2.709 92 V HA 0.602 4.722 4.120 0.000 0.000 0.308 92 V C -1.618 174.385 176.094 -0.151 0.000 1.062 92 V CA -1.244 61.000 62.300 -0.094 0.000 0.901 92 V CB 2.190 33.957 31.823 -0.093 0.000 1.003 92 V HN 0.453 nan 8.190 nan 0.000 0.425 93 F N 4.831 124.484 119.950 -0.494 0.000 2.388 93 F HA 0.534 5.061 4.527 0.000 0.000 0.358 93 F C 0.796 176.282 175.800 -0.523 0.000 1.122 93 F CA -0.446 57.210 58.000 -0.573 0.000 1.056 93 F CB 1.003 39.429 39.000 -0.957 0.000 1.155 93 F HN 0.360 nan 8.300 nan 0.000 0.461 94 R N 5.226 125.349 120.500 -0.628 0.000 3.436 94 R HA 0.426 4.766 4.340 0.000 0.000 0.247 94 R C -0.268 175.829 176.300 -0.339 0.000 1.434 94 R CA -0.516 55.364 56.100 -0.366 0.000 1.543 94 R CB 0.398 30.540 30.300 -0.264 0.000 1.289 94 R HN 0.640 nan 8.270 nan 0.000 0.664 95 A N 1.607 124.390 122.820 -0.062 0.000 2.492 95 A HA 0.543 4.863 4.320 0.000 0.000 0.254 95 A C 0.015 177.677 177.584 0.130 0.000 1.091 95 A CA 0.083 52.265 52.037 0.242 0.000 0.768 95 A CB 0.375 19.844 19.000 0.781 0.000 1.028 95 A HN 0.659 nan 8.150 nan 0.000 0.498 96 A N 2.200 125.069 122.820 0.081 0.000 2.572 96 A HA 0.655 4.975 4.320 0.000 0.000 0.303 96 A C 0.181 177.788 177.584 0.037 0.000 1.059 96 A CA 0.272 52.335 52.037 0.043 0.000 0.788 96 A CB 0.015 19.003 19.000 -0.020 0.000 1.282 96 A HN 2.400 nan 8.150 nan 0.000 0.397 97 S N 0.656 116.391 115.700 0.058 0.000 7.065 97 S HA 0.058 4.528 4.470 0.000 0.000 0.056 97 S C -0.773 173.872 174.600 0.075 0.000 1.410 97 S CA 0.729 58.962 58.200 0.055 0.000 1.148 97 S CB -1.850 61.379 63.200 0.047 0.000 1.338 97 S HN 1.050 nan 8.310 nan 0.000 0.534 98 P HA 0.354 nan 4.420 nan 0.000 0.298 98 P C 1.261 178.617 177.300 0.093 0.000 1.404 98 P CA 1.317 64.481 63.100 0.108 0.000 0.795 98 P CB -0.373 31.407 31.700 0.133 0.000 1.842 99 V N -4.992 114.984 119.914 0.103 0.000 3.514 99 V HA 0.329 4.449 4.120 0.000 0.000 0.301 99 V C -0.001 176.185 176.094 0.154 0.000 1.346 99 V CA -0.156 62.198 62.300 0.090 0.000 1.156 99 V CB -1.492 30.369 31.823 0.063 0.000 1.029 99 V HN 0.338 nan 8.190 nan 0.000 0.428 100 Y N 1.230 121.543 120.300 0.022 0.000 2.373 100 Y HA 0.688 5.238 4.550 0.000 0.000 0.336 100 Y C -0.498 175.439 175.900 0.063 0.000 0.979 100 Y CA -0.870 57.253 58.100 0.038 0.000 1.080 100 Y CB 1.948 40.431 38.460 0.038 0.000 1.190 100 Y HN 0.376 nan 8.280 nan 0.000 0.446 101 Q N 6.208 125.778 119.800 -0.382 0.000 2.263 101 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 101 Q C -1.889 173.879 176.000 -0.387 0.000 0.984 101 Q CA -0.770 54.890 55.803 -0.238 0.000 0.813 101 Q CB 1.399 30.067 28.738 -0.116 0.000 1.299 101 Q HN 0.663 nan 8.270 nan 0.000 0.428 102 K N 2.395 122.665 120.400 -0.217 0.000 2.625 102 K HA 0.372 4.692 4.320 0.000 0.000 0.284 102 K C -1.657 174.979 176.600 0.059 0.000 0.984 102 K CA -0.470 55.751 56.287 -0.110 0.000 0.865 102 K CB 2.208 34.610 32.500 -0.164 0.000 1.468 102 K HN 0.770 nan 8.250 nan 0.000 0.407 103 E N 1.579 121.810 120.200 0.053 0.000 2.288 103 E HA 0.581 4.931 4.350 0.000 0.000 0.268 103 E C -1.136 175.500 176.600 0.061 0.000 0.885 103 E CA -0.819 55.575 56.400 -0.010 0.000 0.767 103 E CB 1.786 31.452 29.700 -0.057 0.000 1.220 103 E HN 0.409 nan 8.360 nan 0.000 0.427 104 F N -1.503 118.378 119.950 -0.115 0.000 2.678 104 F HA 0.484 5.011 4.527 0.000 0.000 0.308 104 F C -0.806 174.975 175.800 -0.031 0.000 1.118 104 F CA -1.366 56.532 58.000 -0.170 0.000 0.959 104 F CB 0.721 39.396 39.000 -0.542 0.000 1.305 104 F HN 0.053 nan 8.300 nan 0.000 0.443 105 K N 2.401 122.896 120.400 0.158 0.000 2.295 105 K HA 0.510 4.830 4.320 0.000 0.000 0.270 105 K C -0.869 175.858 176.600 0.212 0.000 1.011 105 K CA -0.466 55.892 56.287 0.117 0.000 0.953 105 K CB 0.993 33.562 32.500 0.116 0.000 0.956 105 K HN 0.605 nan 8.250 nan 0.000 0.477 106 L N 2.716 124.025 121.223 0.144 0.000 2.307 106 L HA 0.252 4.592 4.340 0.000 0.000 0.282 106 L C -0.319 176.659 176.870 0.180 0.000 1.051 106 L CA -0.853 54.101 54.840 0.189 0.000 0.804 106 L CB 0.578 42.713 42.059 0.127 0.000 1.197 106 L HN 0.585 nan 8.230 nan 0.000 0.431 107 Y N 4.194 124.527 120.300 0.055 0.000 2.691 107 Y HA 0.192 4.742 4.550 0.000 0.000 0.338 107 Y C 0.496 176.350 175.900 -0.077 0.000 1.148 107 Y CA -0.323 57.764 58.100 -0.021 0.000 1.430 107 Y CB -0.124 38.297 38.460 -0.065 0.000 1.303 107 Y HN 0.634 nan 8.280 nan 0.000 0.499 108 N N 2.613 121.126 118.700 -0.311 0.000 1.759 108 N HA 0.022 4.762 4.740 0.000 0.000 0.238 108 N C 0.279 175.331 175.510 -0.764 0.000 1.121 108 N CA 0.527 53.352 53.050 -0.374 0.000 1.044 108 N CB -0.380 38.105 38.487 -0.005 0.000 1.412 108 N HN 0.612 nan 8.380 nan 0.000 0.473 109 Y N -0.476 119.744 120.300 -0.132 0.000 2.483 109 Y HA 0.301 4.851 4.550 0.000 0.000 0.258 109 Y C 0.601 176.461 175.900 -0.067 0.000 1.083 109 Y CA -0.297 57.752 58.100 -0.085 0.000 1.283 109 Y CB 0.514 39.035 38.460 0.102 0.000 1.178 109 Y HN -0.068 nan 8.280 nan 0.000 0.515 110 R N 2.492 123.009 120.500 0.028 0.000 2.357 110 R HA -0.036 4.304 4.340 0.000 0.000 0.330 110 R C -0.710 175.572 176.300 -0.029 0.000 1.102 110 R CA 0.149 56.247 56.100 -0.003 0.000 0.974 110 R CB -0.402 29.883 30.300 -0.025 0.000 1.002 110 R HN 0.256 nan 8.270 nan 0.000 0.463 111 D N 4.419 124.817 120.400 -0.004 0.000 2.906 111 D HA -0.106 4.534 4.640 0.000 0.000 0.237 111 D C 0.585 176.921 176.300 0.059 0.000 1.201 111 D CA 0.220 54.232 54.000 0.020 0.000 0.998 111 D CB -0.089 40.737 40.800 0.045 0.000 1.183 111 D HN 0.458 nan 8.370 nan 0.000 0.436 112 M N -0.599 119.034 119.600 0.056 0.000 3.123 112 M HA 0.179 4.659 4.480 0.000 0.000 0.283 112 M C -0.232 176.129 176.300 0.103 0.000 1.191 112 M CA -0.761 54.577 55.300 0.064 0.000 1.012 112 M CB 0.126 32.749 32.600 0.040 0.000 1.247 112 M HN -0.162 nan 8.290 nan 0.000 0.542 113 K N 0.698 121.195 120.400 0.161 0.000 2.255 113 K HA 0.031 4.351 4.320 0.000 0.000 0.269 113 K C -0.865 175.786 176.600 0.085 0.000 1.158 113 K CA 0.594 56.990 56.287 0.182 0.000 1.155 113 K CB -0.314 32.288 32.500 0.170 0.000 0.889 113 K HN 0.639 nan 8.250 nan 0.000 0.440 114 E N 2.401 122.652 120.200 0.085 0.000 4.111 114 E HA 0.194 4.544 4.350 0.000 0.000 0.312 114 E C -0.139 176.493 176.600 0.054 0.000 1.208 114 E CA -0.885 55.552 56.400 0.062 0.000 1.785 114 E CB 0.471 30.212 29.700 0.068 0.000 1.660 114 E HN 0.478 nan 8.360 nan 0.000 0.734 115 E N 0.671 120.910 120.200 0.064 0.000 2.249 115 E HA 0.112 4.462 4.350 0.000 0.000 0.263 115 E C -0.957 175.713 176.600 0.115 0.000 0.950 115 E CA -0.403 56.041 56.400 0.073 0.000 0.827 115 E CB 1.401 31.135 29.700 0.058 0.000 1.220 115 E HN 0.531 nan 8.360 nan 0.000 0.411 116 D N 0.627 121.120 120.400 0.155 0.000 2.746 116 D HA -0.188 4.452 4.640 0.000 0.000 0.236 116 D C -0.988 175.486 176.300 0.291 0.000 1.129 116 D CA 0.768 54.915 54.000 0.245 0.000 0.691 116 D CB -0.810 40.104 40.800 0.190 0.000 1.077 116 D HN 0.270 nan 8.370 nan 0.000 0.432 117 M N -0.181 119.587 119.600 0.280 0.000 2.578 117 M HA 0.643 5.123 4.480 0.000 0.000 0.321 117 M C 0.979 177.500 176.300 0.369 0.000 1.182 117 M CA -0.188 55.284 55.300 0.286 0.000 0.965 117 M CB 2.152 34.855 32.600 0.172 0.000 1.694 117 M HN 0.176 nan 8.290 nan 0.000 0.461 118 G N 0.539 109.630 108.800 0.485 0.000 2.816 118 G HA2 0.752 4.712 3.960 0.000 0.000 0.288 118 G HA3 0.752 4.712 3.960 0.000 0.000 0.288 118 G C -1.759 173.402 174.900 0.436 0.000 1.334 118 G CA -0.511 44.874 45.100 0.476 0.000 0.978 118 G HN 0.526 nan 8.290 nan 0.000 0.493 119 V N -0.379 119.778 119.914 0.405 0.000 2.735 119 V HA 0.537 4.657 4.120 0.000 0.000 0.310 119 V C -0.399 175.792 176.094 0.162 0.000 1.061 119 V CA -0.691 61.768 62.300 0.266 0.000 0.913 119 V CB 1.913 33.869 31.823 0.222 0.000 1.005 119 V HN 0.543 nan 8.190 nan 0.000 0.428 120 V N 5.281 125.221 119.914 0.044 0.000 2.427 120 V HA 0.481 4.601 4.120 0.000 0.000 0.286 120 V C -0.144 175.855 176.094 -0.158 0.000 1.034 120 V CA -0.386 61.841 62.300 -0.122 0.000 0.893 120 V CB 1.670 33.330 31.823 -0.271 0.000 0.982 120 V HN 0.658 nan 8.190 nan 0.000 0.452 121 I N 5.543 126.052 120.570 -0.102 0.000 2.306 121 I HA 0.349 4.519 4.170 0.000 0.000 0.288 121 I C -0.573 175.536 176.117 -0.014 0.000 1.036 121 I CA -0.324 60.974 61.300 -0.003 0.000 1.221 121 I CB 0.430 38.472 38.000 0.070 0.000 1.385 121 I HN 0.507 nan 8.210 nan 0.000 0.472 122 Y N 4.337 124.734 120.300 0.162 0.000 2.301 122 Y HA 0.056 4.606 4.550 0.000 0.000 0.328 122 Y C 1.479 177.447 175.900 0.113 0.000 1.242 122 Y CA -0.007 58.193 58.100 0.166 0.000 1.323 122 Y CB 0.559 39.074 38.460 0.092 0.000 1.266 122 Y HN 0.499 nan 8.280 nan 0.000 0.527 123 N N 1.315 120.205 118.700 0.315 0.000 2.409 123 N HA -0.085 4.655 4.740 0.000 0.000 0.179 123 N C -1.203 174.376 175.510 0.115 0.000 1.032 123 N CA 0.724 53.902 53.050 0.214 0.000 0.898 123 N CB -0.087 38.570 38.487 0.284 0.000 0.971 123 N HN 0.843 nan 8.380 nan 0.000 0.441 124 N N -2.904 115.839 118.700 0.071 0.000 3.533 124 N HA 0.113 4.853 4.740 0.000 0.000 0.229 124 N C -1.000 174.441 175.510 -0.115 0.000 1.418 124 N CA -0.637 52.353 53.050 -0.101 0.000 0.880 124 N CB 0.107 38.434 38.487 -0.267 0.000 1.415 124 N HN -0.332 nan 8.380 nan 0.000 0.491 125 D N -0.261 120.037 120.400 -0.171 0.000 2.362 125 D HA -0.099 4.541 4.640 0.000 0.000 0.215 125 D C 0.538 176.647 176.300 -0.319 0.000 0.978 125 D CA 1.351 55.216 54.000 -0.226 0.000 0.921 125 D CB -0.078 40.610 40.800 -0.186 0.000 0.895 125 D HN 0.474 nan 8.370 nan 0.000 0.494 126 M N -1.366 118.019 119.600 -0.358 0.000 2.306 126 M HA 0.330 4.810 4.480 0.000 0.000 0.292 126 M C 0.753 176.663 176.300 -0.650 0.000 1.018 126 M CA -0.195 54.720 55.300 -0.641 0.000 1.007 126 M CB 0.171 32.156 32.600 -1.024 0.000 1.510 126 M HN -0.018 nan 8.290 nan 0.000 0.537 127 A N 0.971 123.641 122.820 -0.249 0.000 2.832 127 A HA -0.227 4.093 4.320 0.000 0.000 0.280 127 A C -0.019 177.695 177.584 0.217 0.000 1.464 127 A CA 0.614 52.717 52.037 0.111 0.000 0.804 127 A CB -2.704 16.377 19.000 0.135 0.000 1.020 127 A HN 0.501 nan 8.150 nan 0.000 0.563 128 F N 0.866 120.922 119.950 0.176 0.000 2.438 128 F HA 0.387 4.914 4.527 0.000 0.000 0.356 128 F C -1.128 174.825 175.800 0.254 0.000 1.099 128 F CA -1.979 56.136 58.000 0.191 0.000 1.185 128 F CB 1.126 40.212 39.000 0.144 0.000 1.115 128 F HN 0.144 nan 8.300 nan 0.000 0.526 129 P HA 0.081 nan 4.420 nan 0.000 0.277 129 P C 0.034 177.578 177.300 0.407 0.000 1.240 129 P CA -0.236 63.094 63.100 0.384 0.000 0.798 129 P CB 1.339 33.204 31.700 0.275 0.000 0.979 130 T N 0.482 115.316 114.554 0.465 0.000 2.812 130 T HA -0.098 4.252 4.350 0.000 0.000 0.264 130 T C 1.754 176.623 174.700 0.283 0.000 1.042 130 T CA 1.873 64.264 62.100 0.485 0.000 1.140 130 T CB -1.016 68.163 68.868 0.518 0.000 0.870 130 T HN 0.467 nan 8.240 nan 0.000 0.445 131 T N 2.680 117.361 114.554 0.211 0.000 2.653 131 T HA -0.159 4.191 4.350 0.000 0.000 0.267 131 T C -0.581 174.185 174.700 0.110 0.000 1.037 131 T CA 1.880 64.055 62.100 0.125 0.000 1.159 131 T CB -1.412 67.513 68.868 0.095 0.000 0.859 131 T HN 0.373 nan 8.240 nan 0.000 0.449 132 P HA -0.061 nan 4.420 nan 0.000 0.215 132 P C 1.634 178.977 177.300 0.072 0.000 1.153 132 P CA 1.285 64.433 63.100 0.080 0.000 0.853 132 P CB -0.247 31.482 31.700 0.049 0.000 0.788 133 T N -0.349 114.253 114.554 0.080 0.000 2.777 133 T HA -0.067 4.283 4.350 0.000 0.000 0.266 133 T C 1.729 176.501 174.700 0.120 0.000 1.040 133 T CA 1.023 63.151 62.100 0.046 0.000 1.141 133 T CB -0.931 67.886 68.868 -0.085 0.000 0.868 133 T HN 0.061 nan 8.240 nan 0.000 0.444 134 L N 0.956 122.226 121.223 0.078 0.000 2.079 134 L HA -0.128 4.212 4.340 0.000 0.000 0.210 134 L C 2.669 179.602 176.870 0.106 0.000 1.081 134 L CA 1.474 56.338 54.840 0.040 0.000 0.752 134 L CB -0.748 41.288 42.059 -0.037 0.000 0.896 134 L HN 0.391 nan 8.230 nan 0.000 0.433 135 E N 0.113 120.395 120.200 0.136 0.000 2.150 135 E HA -0.219 4.131 4.350 0.000 0.000 0.193 135 E C 2.136 178.907 176.600 0.286 0.000 0.985 135 E CA 0.789 57.340 56.400 0.252 0.000 0.814 135 E CB -0.167 29.690 29.700 0.261 0.000 0.752 135 E HN 0.280 nan 8.360 nan 0.000 0.466 136 L N 0.418 121.736 121.223 0.159 0.000 1.994 136 L HA -0.150 4.190 4.340 0.000 0.000 0.208 136 L C 2.014 178.878 176.870 -0.010 0.000 1.071 136 L CA 1.733 56.593 54.840 0.033 0.000 0.745 136 L CB -0.415 41.606 42.059 -0.064 0.000 0.892 136 L HN -0.033 nan 8.230 nan 0.000 0.431 137 F N -0.290 119.645 119.950 -0.026 0.000 2.259 137 F HA -0.038 4.489 4.527 0.000 0.000 0.298 137 F C 2.473 178.289 175.800 0.027 0.000 1.088 137 F CA 1.046 59.021 58.000 -0.042 0.000 1.358 137 F CB -1.108 37.817 39.000 -0.125 0.000 1.040 137 F HN 0.187 nan 8.300 nan 0.000 0.505 138 A N 0.106 123.086 122.820 0.268 0.000 1.902 138 A HA -0.100 4.220 4.320 0.000 0.000 0.217 138 A C 2.429 180.295 177.584 0.469 0.000 1.181 138 A CA 1.780 53.963 52.037 0.244 0.000 0.623 138 A CB -1.254 17.723 19.000 -0.038 0.000 0.818 138 A HN 0.297 nan 8.150 nan 0.000 0.443 139 A N -0.480 122.710 122.820 0.618 0.000 1.933 139 A HA -0.121 4.199 4.320 0.000 0.000 0.218 139 A C 1.969 179.641 177.584 0.147 0.000 1.175 139 A CA 2.092 54.352 52.037 0.372 0.000 0.628 139 A CB -0.431 18.593 19.000 0.041 0.000 0.814 139 A HN 0.529 nan 8.150 nan 0.000 0.444 140 E N 0.295 120.526 120.200 0.052 0.000 2.051 140 E HA -0.119 4.231 4.350 0.000 0.000 0.192 140 E C 1.824 178.407 176.600 -0.029 0.000 0.991 140 E CA 1.315 57.693 56.400 -0.036 0.000 0.799 140 E CB -0.427 29.195 29.700 -0.131 0.000 0.748 140 E HN 0.590 nan 8.360 nan 0.000 0.449 141 L N -0.153 121.036 121.223 -0.057 0.000 2.083 141 L HA -0.136 4.205 4.340 0.000 0.000 0.209 141 L C 2.493 179.276 176.870 -0.146 0.000 1.083 141 L CA 1.214 55.909 54.840 -0.241 0.000 0.752 141 L CB -0.568 41.072 42.059 -0.698 0.000 0.899 141 L HN 0.187 nan 8.230 nan 0.000 0.433 142 A N -0.306 122.567 122.820 0.088 0.000 1.930 142 A HA -0.229 4.091 4.320 0.000 0.000 0.217 142 A C 2.290 179.938 177.584 0.107 0.000 1.175 142 A CA 1.651 53.851 52.037 0.271 0.000 0.627 142 A CB -0.431 18.864 19.000 0.492 0.000 0.815 142 A HN 0.474 nan 8.150 nan 0.000 0.443 143 E N -0.072 120.159 120.200 0.051 0.000 2.051 143 E HA -0.154 4.196 4.350 0.000 0.000 0.192 143 E C 1.907 178.483 176.600 -0.040 0.000 0.991 143 E CA 1.086 57.484 56.400 -0.003 0.000 0.799 143 E CB -0.210 29.476 29.700 -0.024 0.000 0.748 143 E HN 0.609 nan 8.360 nan 0.000 0.449 144 L N 0.683 121.873 121.223 -0.055 0.000 2.046 144 L HA -0.185 4.155 4.340 0.000 0.000 0.208 144 L C 2.650 179.451 176.870 -0.115 0.000 1.077 144 L CA 1.344 56.136 54.840 -0.079 0.000 0.747 144 L CB -0.395 41.619 42.059 -0.075 0.000 0.896 144 L HN 0.109 nan 8.230 nan 0.000 0.432 145 K N 0.854 121.169 120.400 -0.141 0.000 2.103 145 K HA -0.258 4.062 4.320 0.000 0.000 0.207 145 K C 1.886 178.340 176.600 -0.244 0.000 1.048 145 K CA 1.855 57.981 56.287 -0.267 0.000 0.930 145 K CB -0.205 32.043 32.500 -0.419 0.000 0.716 145 K HN 0.343 nan 8.250 nan 0.000 0.444 146 E N -0.003 120.111 120.200 -0.143 0.000 2.072 146 E HA -0.121 4.229 4.350 0.000 0.000 0.191 146 E C 1.963 178.508 176.600 -0.091 0.000 0.985 146 E CA 1.322 57.664 56.400 -0.096 0.000 0.801 146 E CB -0.123 29.556 29.700 -0.034 0.000 0.750 146 E HN 0.432 nan 8.360 nan 0.000 0.452 147 I N 1.038 121.555 120.570 -0.088 0.000 2.226 147 I HA -0.284 3.886 4.170 0.000 0.000 0.245 147 I C 2.386 178.437 176.117 -0.109 0.000 1.100 147 I CA 0.968 62.216 61.300 -0.086 0.000 1.374 147 I CB -0.249 37.703 38.000 -0.080 0.000 1.057 147 I HN 0.228 nan 8.210 nan 0.000 0.413 148 I N 0.149 120.640 120.570 -0.132 0.000 2.208 148 I HA -0.288 3.882 4.170 0.000 0.000 0.245 148 I C 2.630 178.664 176.117 -0.139 0.000 1.097 148 I CA 1.243 62.452 61.300 -0.152 0.000 1.363 148 I CB -0.395 37.506 38.000 -0.164 0.000 1.051 148 I HN 0.181 nan 8.210 nan 0.000 0.413 149 S N 0.497 116.117 115.700 -0.133 0.000 2.356 149 S HA -0.147 4.323 4.470 0.000 0.000 0.223 149 S C 2.131 176.687 174.600 -0.072 0.000 1.032 149 S CA 1.288 59.429 58.200 -0.099 0.000 1.005 149 S CB -0.351 62.796 63.200 -0.089 0.000 0.867 149 S HN 0.222 nan 8.310 nan 0.000 0.449 150 V N 2.769 122.640 119.914 -0.071 0.000 2.332 150 V HA -0.221 3.899 4.120 0.000 0.000 0.248 150 V C 2.274 178.329 176.094 -0.065 0.000 1.055 150 V CA 1.838 64.104 62.300 -0.057 0.000 1.038 150 V CB -0.741 31.050 31.823 -0.054 0.000 0.651 150 V HN 0.576 nan 8.190 nan 0.000 0.450 151 N N 0.028 118.672 118.700 -0.094 0.000 2.142 151 N HA -0.218 4.522 4.740 0.000 0.000 0.186 151 N C 2.064 177.508 175.510 -0.110 0.000 1.023 151 N CA 1.537 54.516 53.050 -0.119 0.000 0.852 151 N CB 0.036 38.410 38.487 -0.187 0.000 0.998 151 N HN 0.768 nan 8.380 nan 0.000 0.424 152 Q N 0.149 119.885 119.800 -0.106 0.000 2.124 152 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 152 Q C 1.300 177.301 176.000 0.002 0.000 0.977 152 Q CA 1.052 56.831 55.803 -0.040 0.000 0.850 152 Q CB -0.424 28.297 28.738 -0.029 0.000 0.901 152 Q HN 0.341 nan 8.270 nan 0.000 0.429 153 N N 1.190 119.881 118.700 -0.017 0.000 2.244 153 N HA -0.063 4.677 4.740 0.000 0.000 0.183 153 N C 1.801 177.309 175.510 -0.002 0.000 1.016 153 N CA 1.193 54.239 53.050 -0.006 0.000 0.866 153 N CB -0.103 38.377 38.487 -0.013 0.000 0.980 153 N HN 0.437 nan 8.380 nan 0.000 0.430 154 A N 1.260 124.075 122.820 -0.009 0.000 2.070 154 A HA -0.127 4.193 4.320 0.000 0.000 0.220 154 A C 1.928 179.523 177.584 0.017 0.000 1.159 154 A CA 1.005 53.040 52.037 -0.004 0.000 0.656 154 A CB -0.150 18.841 19.000 -0.014 0.000 0.800 154 A HN 0.198 nan 8.150 nan 0.000 0.453 155 Q N 0.089 119.914 119.800 0.041 0.000 2.488 155 Q HA -0.053 4.287 4.340 0.000 0.000 0.211 155 Q C 1.274 177.295 176.000 0.035 0.000 0.967 155 Q CA 0.954 56.796 55.803 0.066 0.000 0.926 155 Q CB -0.263 28.552 28.738 0.128 0.000 0.992 155 Q HN 0.716 nan 8.270 nan 0.000 0.506 156 K N 0.613 121.025 120.400 0.019 0.000 2.418 156 K HA -0.006 4.315 4.320 0.000 0.000 0.195 156 K C 0.611 177.207 176.600 -0.008 0.000 1.035 156 K CA 1.004 57.294 56.287 0.004 0.000 1.003 156 K CB 0.398 32.898 32.500 -0.001 0.000 0.793 156 K HN 0.165 nan 8.250 nan 0.000 0.494 157 T N -1.448 113.103 114.554 -0.006 0.000 3.504 157 T HA 0.227 4.577 4.350 0.000 0.000 0.286 157 T C -2.171 172.525 174.700 -0.006 0.000 1.530 157 T CA -1.383 60.708 62.100 -0.015 0.000 1.652 157 T CB 1.170 70.026 68.868 -0.021 0.000 0.895 157 T HN -0.130 nan 8.240 nan 0.000 0.674 158 P HA 0.186 nan 4.420 nan 0.000 0.235 158 P C 0.065 177.372 177.300 0.013 0.000 1.177 158 P CA 0.113 63.219 63.100 0.009 0.000 0.785 158 P CB 0.450 32.157 31.700 0.011 0.000 0.885 159 V N 1.395 121.309 119.914 0.000 0.000 2.656 159 V HA 0.401 4.521 4.120 0.000 0.000 0.307 159 V C -0.282 175.817 176.094 0.009 0.000 1.051 159 V CA -0.831 61.476 62.300 0.011 0.000 0.893 159 V CB 2.893 34.710 31.823 -0.010 0.000 0.999 159 V HN -0.036 nan 8.190 nan 0.000 0.426 160 L N 5.489 126.751 121.223 0.065 0.000 2.409 160 L HA 0.653 4.993 4.340 0.000 0.000 0.272 160 L C -1.366 175.602 176.870 0.164 0.000 0.980 160 L CA -0.456 54.422 54.840 0.062 0.000 0.826 160 L CB 1.744 43.815 42.059 0.020 0.000 1.268 160 L HN 0.607 nan 8.230 nan 0.000 0.407 161 I N 5.080 125.700 120.570 0.084 0.000 2.389 161 I HA 0.428 4.598 4.170 0.000 0.000 0.288 161 I C -0.180 176.001 176.117 0.107 0.000 0.999 161 I CA -0.730 60.635 61.300 0.109 0.000 1.129 161 I CB 1.794 39.803 38.000 0.015 0.000 1.288 161 I HN 0.467 nan 8.210 nan 0.000 0.444 162 R N 5.554 126.176 120.500 0.203 0.000 2.229 162 R HA 0.676 5.016 4.340 0.000 0.000 0.328 162 R C -1.119 175.242 176.300 0.102 0.000 1.009 162 R CA -0.340 55.858 56.100 0.163 0.000 0.864 162 R CB 1.414 31.904 30.300 0.317 0.000 1.085 162 R HN 0.757 nan 8.270 nan 0.000 0.453 163 A N 4.764 127.618 122.820 0.056 0.000 2.409 163 A HA 0.248 4.568 4.320 0.000 0.000 0.300 163 A C 0.158 177.781 177.584 0.065 0.000 1.273 163 A CA -0.838 51.230 52.037 0.052 0.000 0.774 163 A CB 0.541 19.532 19.000 -0.015 0.000 1.144 163 A HN 0.868 nan 8.150 nan 0.000 0.472 164 N N 1.460 120.210 118.700 0.084 0.000 2.251 164 N HA -0.020 4.720 4.740 0.000 0.000 0.181 164 N C -0.438 175.123 175.510 0.085 0.000 1.019 164 N CA 0.664 53.758 53.050 0.073 0.000 0.862 164 N CB -0.287 38.241 38.487 0.068 0.000 0.992 164 N HN 0.547 nan 8.380 nan 0.000 0.429 165 D N -0.015 120.457 120.400 0.119 0.000 2.359 165 D HA 0.139 4.779 4.640 0.000 0.000 0.250 165 D C -0.027 176.374 176.300 0.168 0.000 1.264 165 D CA 0.164 54.242 54.000 0.130 0.000 0.911 165 D CB 0.160 41.048 40.800 0.147 0.000 1.056 165 D HN 0.341 nan 8.370 nan 0.000 0.499 166 N N 2.163 120.929 118.700 0.110 0.000 2.218 166 N HA -0.068 4.672 4.740 0.000 0.000 0.224 166 N C 1.094 176.638 175.510 0.056 0.000 1.248 166 N CA -0.055 53.059 53.050 0.106 0.000 0.875 166 N CB 0.420 38.947 38.487 0.066 0.000 1.165 166 N HN 0.365 nan 8.380 nan 0.000 0.485 167 N N 0.641 119.364 118.700 0.037 0.000 2.137 167 N HA -0.227 4.513 4.740 0.000 0.000 0.190 167 N C 1.253 176.749 175.510 -0.022 0.000 1.017 167 N CA 1.084 54.142 53.050 0.013 0.000 0.859 167 N CB -0.034 38.464 38.487 0.018 0.000 1.002 167 N HN 0.236 nan 8.380 nan 0.000 0.428 168 Q N 0.920 120.681 119.800 -0.065 0.000 1.868 168 Q HA 0.176 4.516 4.340 0.000 0.000 0.233 168 Q C 1.025 176.891 176.000 -0.223 0.000 0.967 168 Q CA 0.409 56.070 55.803 -0.238 0.000 0.863 168 Q CB -0.326 28.103 28.738 -0.515 0.000 0.907 168 Q HN 0.336 nan 8.270 nan 0.000 0.442 169 L N 1.290 122.388 121.223 -0.208 0.000 2.322 169 L HA 0.293 4.633 4.340 0.000 0.000 0.279 169 L C -0.271 176.750 176.870 0.251 0.000 1.036 169 L CA -0.452 54.392 54.840 0.006 0.000 0.807 169 L CB 1.823 43.863 42.059 -0.032 0.000 1.226 169 L HN 0.172 nan 8.230 nan 0.000 0.433 170 S N 3.647 119.460 115.700 0.188 0.000 2.452 170 S HA 0.202 4.672 4.470 0.000 0.000 0.284 170 S C 0.982 175.616 174.600 0.056 0.000 1.171 170 S CA -0.643 57.626 58.200 0.114 0.000 1.064 170 S CB 0.821 64.058 63.200 0.060 0.000 0.967 170 S HN 0.730 nan 8.310 nan 0.000 0.484 171 L N 4.318 125.436 121.223 -0.175 0.000 2.046 171 L HA -0.064 4.276 4.340 0.000 0.000 0.208 171 L C 2.382 179.235 176.870 -0.027 0.000 1.077 171 L CA 1.646 56.240 54.840 -0.411 0.000 0.747 171 L CB -0.404 41.336 42.059 -0.531 0.000 0.896 171 L HN 0.697 nan 8.230 nan 0.000 0.432 172 K N -0.213 120.194 120.400 0.011 0.000 2.063 172 K HA -0.233 4.087 4.320 0.000 0.000 0.208 172 K C 2.109 178.771 176.600 0.103 0.000 1.048 172 K CA 1.477 57.806 56.287 0.069 0.000 0.928 172 K CB -0.175 32.336 32.500 0.018 0.000 0.713 172 K HN 0.233 nan 8.250 nan 0.000 0.442 173 Q N 0.033 119.876 119.800 0.070 0.000 2.084 173 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 173 Q C 2.126 178.175 176.000 0.081 0.000 0.978 173 Q CA 1.540 57.387 55.803 0.073 0.000 0.844 173 Q CB -0.217 28.560 28.738 0.065 0.000 0.898 173 Q HN 0.234 nan 8.270 nan 0.000 0.426 174 V N 0.231 120.182 119.914 0.062 0.000 2.392 174 V HA -0.278 3.842 4.120 0.000 0.000 0.249 174 V C 1.926 177.987 176.094 -0.054 0.000 1.059 174 V CA 1.755 64.059 62.300 0.006 0.000 1.051 174 V CB -0.716 31.089 31.823 -0.030 0.000 0.658 174 V HN 0.333 nan 8.190 nan 0.000 0.455 175 Y N 0.384 120.687 120.300 0.006 0.000 2.220 175 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 175 Y C 2.596 178.549 175.900 0.088 0.000 1.129 175 Y CA 1.526 59.637 58.100 0.019 0.000 1.161 175 Y CB -0.348 38.087 38.460 -0.041 0.000 0.997 175 Y HN 0.278 nan 8.280 nan 0.000 0.522 176 N N 0.173 118.994 118.700 0.201 0.000 2.149 176 N HA -0.180 4.560 4.740 0.000 0.000 0.188 176 N C 1.372 176.955 175.510 0.121 0.000 1.019 176 N CA 1.487 54.620 53.050 0.138 0.000 0.857 176 N CB -0.371 38.171 38.487 0.092 0.000 0.997 176 N HN 0.518 nan 8.380 nan 0.000 0.426 177 Q N -0.790 119.077 119.800 0.113 0.000 2.425 177 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 177 Q C -0.128 175.940 176.000 0.113 0.000 0.933 177 Q CA -0.257 55.600 55.803 0.089 0.000 0.939 177 Q CB 0.039 28.818 28.738 0.069 0.000 1.044 177 Q HN 0.457 nan 8.270 nan 0.000 0.513 178 Y N 2.143 122.442 120.300 -0.001 0.000 2.865 178 Y HA -0.186 4.364 4.550 0.000 0.000 0.338 178 Y C 0.428 176.329 175.900 0.002 0.000 1.269 178 Y CA -0.182 57.907 58.100 -0.019 0.000 1.585 178 Y CB 0.620 39.068 38.460 -0.019 0.000 1.224 178 Y HN 0.117 nan 8.280 nan 0.000 0.554 179 E N 3.341 123.268 120.200 -0.455 0.000 2.447 179 E HA 0.172 4.522 4.350 0.000 0.000 0.195 179 E C 1.483 177.705 176.600 -0.630 0.000 1.028 179 E CA 0.569 56.722 56.400 -0.411 0.000 0.876 179 E CB 0.158 29.735 29.700 -0.204 0.000 0.885 179 E HN 0.895 nan 8.360 nan 0.000 0.500 180 G N 1.857 109.826 108.800 -1.384 0.000 2.179 180 G HA2 -0.395 3.565 3.960 0.000 0.000 0.257 180 G HA3 -0.395 3.565 3.960 0.000 0.000 0.257 180 G C 0.441 175.155 174.900 -0.309 0.000 1.010 180 G CA 0.719 45.297 45.100 -0.870 0.000 0.736 180 G HN 0.588 nan 8.290 nan 0.000 0.513 181 N N -0.566 117.990 118.700 -0.240 0.000 2.205 181 N HA 0.550 5.290 4.740 0.000 0.000 0.201 181 N C 0.581 176.085 175.510 -0.010 0.000 1.128 181 N CA 0.273 53.270 53.050 -0.088 0.000 0.867 181 N CB 0.657 39.096 38.487 -0.080 0.000 0.996 181 N HN 1.192 nan 8.380 nan 0.000 0.503 182 A N 0.777 123.628 122.820 0.052 0.000 2.544 182 A HA 0.477 4.797 4.320 0.000 0.000 0.291 182 A C -2.975 174.737 177.584 0.213 0.000 1.055 182 A CA -1.006 51.095 52.037 0.106 0.000 0.651 182 A CB 0.286 19.330 19.000 0.073 0.000 1.296 182 A HN -0.063 nan 8.150 nan 0.000 0.431 183 P HA 0.278 nan 4.420 nan 0.000 0.266 183 P C -0.274 177.056 177.300 0.051 0.000 1.193 183 P CA -0.105 63.046 63.100 0.085 0.000 0.770 183 P CB 0.341 32.064 31.700 0.038 0.000 0.836 184 V N 4.248 124.064 119.914 -0.164 0.000 2.599 184 V HA 0.019 4.139 4.120 0.000 0.000 0.300 184 V C 0.682 176.688 176.094 -0.147 0.000 1.034 184 V CA 0.703 62.785 62.300 -0.363 0.000 1.115 184 V CB -0.353 31.022 31.823 -0.747 0.000 0.934 184 V HN 0.328 nan 8.190 nan 0.000 0.485 185 I N 5.517 126.046 120.570 -0.068 0.000 2.418 185 I HA 0.361 4.531 4.170 0.000 0.000 0.287 185 I C -0.903 175.269 176.117 0.092 0.000 1.008 185 I CA -0.343 60.967 61.300 0.016 0.000 1.104 185 I CB 1.718 39.737 38.000 0.032 0.000 1.264 185 I HN 0.499 nan 8.210 nan 0.000 0.438 186 F N 7.262 127.170 119.950 -0.070 0.000 2.311 186 F HA 0.735 5.262 4.527 0.000 0.000 0.371 186 F C -0.195 175.607 175.800 0.003 0.000 1.083 186 F CA -1.033 56.942 58.000 -0.041 0.000 1.113 186 F CB 0.718 39.697 39.000 -0.036 0.000 1.349 186 F HN 0.427 nan 8.300 nan 0.000 0.470 187 A N 4.628 127.334 122.820 -0.189 0.000 2.343 187 A HA 0.729 5.050 4.320 0.000 0.000 0.316 187 A C -1.746 175.728 177.584 -0.184 0.000 1.104 187 A CA -0.456 51.465 52.037 -0.192 0.000 0.768 187 A CB 0.758 19.715 19.000 -0.072 0.000 1.213 187 A HN 0.854 nan 8.150 nan 0.000 0.456 188 H N 0.459 119.345 119.070 -0.307 0.000 3.140 188 H HA 0.219 4.775 4.556 0.000 0.000 0.336 188 H C 0.674 175.903 175.328 -0.166 0.000 1.142 188 H CA 0.110 56.018 56.048 -0.234 0.000 1.308 188 H CB 1.269 30.851 29.762 -0.299 0.000 1.970 188 H HN 0.763 nan 8.280 nan 0.000 0.521 189 E N 2.747 122.525 120.200 -0.703 0.000 2.333 189 E HA -0.089 4.261 4.350 0.000 0.000 0.198 189 E C 0.827 177.239 176.600 -0.314 0.000 1.007 189 E CA 1.116 57.257 56.400 -0.431 0.000 0.845 189 E CB 0.140 29.626 29.700 -0.357 0.000 0.766 189 E HN 0.423 nan 8.360 nan 0.000 0.507 190 A N 0.794 123.422 122.820 -0.320 0.000 2.379 190 A HA 0.225 4.545 4.320 0.000 0.000 0.236 190 A C 0.305 177.909 177.584 0.033 0.000 1.272 190 A CA -0.377 51.639 52.037 -0.034 0.000 0.886 190 A CB 0.084 19.155 19.000 0.118 0.000 0.962 190 A HN 0.105 nan 8.150 nan 0.000 0.504 191 L N 2.330 123.549 121.223 -0.008 0.000 2.325 191 L HA 0.180 4.520 4.340 0.000 0.000 0.284 191 L C 0.231 177.105 176.870 0.007 0.000 1.089 191 L CA -0.018 54.825 54.840 0.004 0.000 0.836 191 L CB 0.001 42.024 42.059 -0.059 0.000 1.184 191 L HN 0.300 nan 8.230 nan 0.000 0.444 192 D N 0.853 121.271 120.400 0.029 0.000 2.274 192 D HA -0.040 4.600 4.640 0.000 0.000 0.256 192 D C 0.770 177.086 176.300 0.026 0.000 1.274 192 D CA 0.042 54.056 54.000 0.023 0.000 0.998 192 D CB 0.603 41.422 40.800 0.031 0.000 1.139 192 D HN 0.431 nan 8.370 nan 0.000 0.540 193 S N -0.904 114.809 115.700 0.022 0.000 2.517 193 S HA -0.043 4.427 4.470 0.000 0.000 0.214 193 S C 0.726 175.342 174.600 0.027 0.000 0.991 193 S CA 0.129 58.340 58.200 0.020 0.000 0.906 193 S CB 0.123 63.329 63.200 0.009 0.000 0.789 193 S HN 0.235 nan 8.310 nan 0.000 0.513 194 D N 0.534 120.956 120.400 0.035 0.000 2.369 194 D HA 0.242 4.882 4.640 0.000 0.000 0.211 194 D C 1.479 177.817 176.300 0.064 0.000 1.077 194 D CA 0.102 54.127 54.000 0.042 0.000 0.842 194 D CB 0.489 41.312 40.800 0.039 0.000 0.947 194 D HN 0.293 nan 8.370 nan 0.000 0.509 195 S N 0.367 116.115 115.700 0.080 0.000 2.365 195 S HA -0.099 4.371 4.470 0.000 0.000 0.225 195 S C 1.053 175.735 174.600 0.137 0.000 1.039 195 S CA 0.743 59.017 58.200 0.123 0.000 1.033 195 S CB 0.436 63.730 63.200 0.156 0.000 0.887 195 S HN 0.232 nan 8.310 nan 0.000 0.447 196 I N 0.755 121.395 120.570 0.117 0.000 2.569 196 I HA 0.528 4.698 4.170 0.000 0.000 0.296 196 I C -0.262 175.875 176.117 0.034 0.000 1.028 196 I CA -0.568 60.788 61.300 0.092 0.000 1.082 196 I CB 1.828 39.898 38.000 0.116 0.000 1.264 196 I HN 0.136 nan 8.210 nan 0.000 0.429 197 E N 4.202 124.411 120.200 0.015 0.000 2.311 197 E HA 0.498 4.848 4.350 0.000 0.000 0.281 197 E C -1.981 174.521 176.600 -0.163 0.000 0.905 197 E CA -0.409 55.918 56.400 -0.121 0.000 0.778 197 E CB 2.498 32.113 29.700 -0.140 0.000 1.240 197 E HN 0.310 nan 8.360 nan 0.000 0.410 198 V N 4.853 124.601 119.914 -0.275 0.000 2.435 198 V HA 0.528 4.648 4.120 0.000 0.000 0.290 198 V C -0.714 175.175 176.094 -0.341 0.000 1.030 198 V CA -0.420 61.785 62.300 -0.158 0.000 0.881 198 V CB 0.784 32.564 31.823 -0.072 0.000 0.983 198 V HN 0.499 nan 8.190 nan 0.000 0.445 199 F N 2.386 122.328 119.950 -0.012 0.000 2.546 199 F HA 0.575 5.102 4.527 0.000 0.000 0.320 199 F C 0.306 176.098 175.800 -0.014 0.000 1.076 199 F CA -1.058 56.936 58.000 -0.011 0.000 0.928 199 F CB 1.766 40.759 39.000 -0.012 0.000 1.189 199 F HN 0.239 nan 8.300 nan 0.000 0.465 200 K N 0.766 121.266 120.400 0.167 0.000 2.234 200 K HA 0.374 4.694 4.320 0.000 0.000 0.277 200 K C 0.104 176.758 176.600 0.090 0.000 1.038 200 K CA -0.255 56.088 56.287 0.092 0.000 0.888 200 K CB 0.960 33.493 32.500 0.054 0.000 1.091 200 K HN 0.763 nan 8.250 nan 0.000 0.467 201 T N -1.236 113.354 114.554 0.060 0.000 3.331 201 T HA 0.044 4.394 4.350 0.000 0.000 0.282 201 T C -0.057 174.656 174.700 0.021 0.000 1.010 201 T CA -0.880 61.240 62.100 0.033 0.000 0.928 201 T CB -0.390 68.485 68.868 0.013 0.000 1.154 201 T HN 0.515 nan 8.240 nan 0.000 0.516 202 D N 1.491 121.908 120.400 0.027 0.000 2.389 202 D HA 0.386 5.026 4.640 0.000 0.000 0.247 202 D C -0.246 176.069 176.300 0.025 0.000 1.128 202 D CA -0.545 53.471 54.000 0.027 0.000 0.884 202 D CB 1.402 42.221 40.800 0.030 0.000 1.194 202 D HN 0.344 nan 8.370 nan 0.000 0.441 203 A N 3.586 126.423 122.820 0.027 0.000 2.260 203 A HA 0.470 4.790 4.320 0.000 0.000 0.314 203 A C -2.208 175.397 177.584 0.036 0.000 1.257 203 A CA -1.438 50.611 52.037 0.019 0.000 0.871 203 A CB 0.416 19.417 19.000 0.003 0.000 1.166 203 A HN 0.483 nan 8.150 nan 0.000 0.522 204 P HA -0.136 nan 4.420 nan 0.000 0.261 204 P C -0.869 176.466 177.300 0.059 0.000 1.173 204 P CA 0.642 63.771 63.100 0.049 0.000 0.760 204 P CB 0.090 31.805 31.700 0.025 0.000 0.783 205 Y N 4.202 124.496 120.300 -0.010 0.000 2.531 205 Y HA 0.206 4.756 4.550 0.000 0.000 0.347 205 Y C 1.165 177.058 175.900 -0.013 0.000 1.024 205 Y CA 0.202 58.295 58.100 -0.012 0.000 1.306 205 Y CB 0.348 38.802 38.460 -0.011 0.000 1.149 205 Y HN 0.201 nan 8.280 nan 0.000 0.527 206 V N 2.760 122.455 119.914 -0.364 0.000 3.330 206 V HA 0.103 4.223 4.120 0.000 0.000 0.309 206 V C 1.045 176.943 176.094 -0.326 0.000 1.481 206 V CA 0.251 62.416 62.300 -0.224 0.000 1.068 206 V CB -0.434 31.314 31.823 -0.124 0.000 0.935 206 V HN 0.597 nan 8.190 nan 0.000 0.453 207 V N 3.123 122.623 119.914 -0.690 0.000 2.282 207 V HA -0.304 3.816 4.120 0.000 0.000 0.249 207 V C 2.829 178.813 176.094 -0.183 0.000 1.057 207 V CA 3.094 65.114 62.300 -0.466 0.000 1.032 207 V CB -0.700 30.773 31.823 -0.583 0.000 0.645 207 V HN 0.880 nan 8.190 nan 0.000 0.447 208 D N 0.240 120.615 120.400 -0.042 0.000 2.149 208 D HA -0.229 4.411 4.640 0.000 0.000 0.198 208 D C 1.916 178.222 176.300 0.010 0.000 0.990 208 D CA 1.522 55.556 54.000 0.057 0.000 0.839 208 D CB -0.468 40.423 40.800 0.152 0.000 0.948 208 D HN 0.420 nan 8.370 nan 0.000 0.460 209 K N 0.121 120.515 120.400 -0.010 0.000 2.062 209 K HA 0.041 4.361 4.320 0.000 0.000 0.205 209 K C 2.543 179.125 176.600 -0.031 0.000 1.051 209 K CA 0.524 56.804 56.287 -0.013 0.000 0.941 209 K CB -0.195 32.298 32.500 -0.013 0.000 0.719 209 K HN 0.189 nan 8.250 nan 0.000 0.440 210 L N 1.246 122.432 121.223 -0.063 0.000 2.079 210 L HA -0.244 4.096 4.340 0.000 0.000 0.210 210 L C 2.283 179.122 176.870 -0.051 0.000 1.081 210 L CA 1.276 56.076 54.840 -0.067 0.000 0.752 210 L CB -0.569 41.428 42.059 -0.103 0.000 0.896 210 L HN 0.266 nan 8.230 nan 0.000 0.433 211 N N 0.028 118.699 118.700 -0.048 0.000 2.166 211 N HA -0.162 4.578 4.740 0.000 0.000 0.186 211 N C 1.787 177.294 175.510 -0.005 0.000 1.019 211 N CA 1.304 54.335 53.050 -0.031 0.000 0.856 211 N CB -0.024 38.449 38.487 -0.024 0.000 0.993 211 N HN 0.290 nan 8.380 nan 0.000 0.426 212 A N -0.241 122.580 122.820 0.002 0.000 1.972 212 A HA -0.163 4.157 4.320 0.000 0.000 0.219 212 A C 2.148 179.746 177.584 0.023 0.000 1.169 212 A CA 1.521 53.568 52.037 0.017 0.000 0.635 212 A CB -0.730 18.280 19.000 0.017 0.000 0.810 212 A HN 0.431 nan 8.150 nan 0.000 0.446 213 Q N 0.296 120.101 119.800 0.009 0.000 2.079 213 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 213 Q C 1.963 177.981 176.000 0.029 0.000 0.974 213 Q CA 2.259 58.069 55.803 0.012 0.000 0.840 213 Q CB -0.349 28.384 28.738 -0.009 0.000 0.898 213 Q HN 0.639 nan 8.270 nan 0.000 0.430 214 K N -0.248 120.163 120.400 0.018 0.000 2.103 214 K HA -0.136 4.184 4.320 0.000 0.000 0.207 214 K C 1.551 178.217 176.600 0.110 0.000 1.048 214 K CA 1.799 58.107 56.287 0.035 0.000 0.930 214 K CB -0.138 32.359 32.500 -0.006 0.000 0.716 214 K HN 0.404 nan 8.250 nan 0.000 0.444 215 N N -0.308 118.450 118.700 0.097 0.000 2.270 215 N HA -0.099 4.641 4.740 0.000 0.000 0.181 215 N C 1.679 177.293 175.510 0.174 0.000 1.016 215 N CA 0.640 53.781 53.050 0.152 0.000 0.870 215 N CB -0.067 38.477 38.487 0.095 0.000 0.979 215 N HN 0.234 nan 8.380 nan 0.000 0.431 216 A N 0.830 123.718 122.820 0.114 0.000 1.898 216 A HA -0.062 4.258 4.320 0.000 0.000 0.216 216 A C 2.377 180.032 177.584 0.119 0.000 1.181 216 A CA 1.010 53.104 52.037 0.095 0.000 0.620 216 A CB -0.690 18.346 19.000 0.061 0.000 0.819 216 A HN 0.077 nan 8.150 nan 0.000 0.442 217 V N -1.141 118.854 119.914 0.135 0.000 2.343 217 V HA -0.260 3.860 4.120 0.000 0.000 0.247 217 V C 2.265 178.487 176.094 0.213 0.000 1.051 217 V CA 1.755 64.163 62.300 0.180 0.000 1.036 217 V CB -0.938 30.967 31.823 0.137 0.000 0.654 217 V HN 0.851 nan 8.190 nan 0.000 0.451 218 W N 1.414 122.746 121.300 0.053 0.000 2.358 218 W HA -0.214 4.446 4.660 0.000 0.000 0.303 218 W C 2.104 178.613 176.519 -0.018 0.000 1.208 218 W CA 2.070 59.425 57.345 0.017 0.000 1.274 218 W CB -0.365 29.110 29.460 0.025 0.000 1.138 218 W HN 0.365 nan 8.180 nan 0.000 0.515 219 N N 0.506 119.230 118.700 0.040 0.000 2.309 219 N HA -0.173 4.567 4.740 0.000 0.000 0.182 219 N C 1.664 177.101 175.510 -0.122 0.000 1.018 219 N CA 1.566 54.585 53.050 -0.053 0.000 0.876 219 N CB -0.676 37.841 38.487 0.049 0.000 0.972 219 N HN 0.328 nan 8.380 nan 0.000 0.434 220 E N -0.092 120.076 120.200 -0.053 0.000 2.051 220 E HA -0.204 4.146 4.350 0.000 0.000 0.192 220 E C 1.764 178.202 176.600 -0.270 0.000 0.991 220 E CA 0.966 57.355 56.400 -0.018 0.000 0.799 220 E CB -0.002 29.828 29.700 0.217 0.000 0.748 220 E HN 0.182 nan 8.360 nan 0.000 0.449 221 M N 0.200 119.452 119.600 -0.580 0.000 2.086 221 M HA -0.178 4.302 4.480 0.000 0.000 0.261 221 M C 1.953 177.873 176.300 -0.633 0.000 1.067 221 M CA 1.541 56.242 55.300 -0.998 0.000 1.116 221 M CB -0.145 31.801 32.600 -1.090 0.000 1.348 221 M HN 0.109 nan 8.290 nan 0.000 0.407 222 M N -0.782 118.431 119.600 -0.645 0.000 2.108 222 M HA -0.152 4.328 4.480 0.000 0.000 0.261 222 M C 2.093 178.229 176.300 -0.274 0.000 1.066 222 M CA 1.922 56.934 55.300 -0.480 0.000 1.107 222 M CB -2.128 30.221 32.600 -0.418 0.000 1.356 222 M HN 0.297 nan 8.290 nan 0.000 0.406 223 T N 0.436 114.876 114.554 -0.190 0.000 2.788 223 T HA -0.139 4.211 4.350 0.000 0.000 0.268 223 T C 1.571 176.250 174.700 -0.035 0.000 1.044 223 T CA 1.073 63.117 62.100 -0.093 0.000 1.139 223 T CB -0.468 68.377 68.868 -0.039 0.000 0.867 223 T HN 0.285 nan 8.240 nan 0.000 0.454 224 F N 1.433 121.274 119.950 -0.181 0.000 2.161 224 F HA -0.031 4.496 4.527 0.000 0.000 0.300 224 F C 1.508 177.308 175.800 -0.000 0.000 1.089 224 F CA 0.887 58.837 58.000 -0.083 0.000 1.282 224 F CB -0.207 38.674 39.000 -0.197 0.000 1.010 224 F HN 0.032 nan 8.300 nan 0.000 0.485 225 L N 0.384 121.534 121.223 -0.121 0.000 2.591 225 L HA 0.289 4.629 4.340 0.000 0.000 0.228 225 L C 1.831 178.566 176.870 -0.224 0.000 1.133 225 L CA 0.915 55.602 54.840 -0.254 0.000 0.880 225 L CB -1.177 40.700 42.059 -0.303 0.000 1.033 225 L HN 0.398 nan 8.230 nan 0.000 0.450 226 G N -0.100 108.593 108.800 -0.178 0.000 2.147 226 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 226 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 226 G C 0.433 175.140 174.900 -0.321 0.000 1.005 226 G CA 0.283 45.250 45.100 -0.222 0.000 0.713 226 G HN 0.329 nan 8.290 nan 0.000 0.515 227 I N 0.004 120.405 120.570 -0.282 0.000 2.488 227 I HA 0.502 4.672 4.170 0.000 0.000 0.299 227 I C 0.845 176.824 176.117 -0.231 0.000 0.984 227 I CA -0.408 60.717 61.300 -0.292 0.000 1.250 227 I CB 1.675 39.500 38.000 -0.292 0.000 1.389 227 I HN 0.405 nan 8.210 nan 0.000 0.488 248 E N 2.000 122.203 120.200 0.005 0.000 2.077 248 E HA -0.197 4.153 4.350 0.000 0.000 0.193 248 E C 1.417 178.024 176.600 0.011 0.000 0.989 248 E CA 1.370 57.777 56.400 0.011 0.000 0.800 248 E CB 0.359 30.067 29.700 0.013 0.000 0.746 248 E HN 0.477 nan 8.360 nan 0.000 0.452 249 Q N 0.289 120.095 119.800 0.010 0.000 2.061 249 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 249 Q C 2.264 178.267 176.000 0.005 0.000 0.984 249 Q CA 1.955 57.767 55.803 0.014 0.000 0.846 249 Q CB -0.146 28.603 28.738 0.018 0.000 0.902 249 Q HN 0.397 nan 8.270 nan 0.000 0.421 250 I N 0.033 120.595 120.570 -0.014 0.000 2.142 250 I HA -0.285 3.885 4.170 0.000 0.000 0.240 250 I C 2.421 178.508 176.117 -0.050 0.000 1.078 250 I CA 1.291 62.563 61.300 -0.046 0.000 1.343 250 I CB -0.341 37.616 38.000 -0.070 0.000 1.046 250 I HN 0.115 nan 8.210 nan 0.000 0.405 251 E N 0.273 120.453 120.200 -0.034 0.000 2.150 251 E HA -0.151 4.199 4.350 0.000 0.000 0.193 251 E C 2.313 178.956 176.600 0.071 0.000 0.985 251 E CA 1.233 57.630 56.400 -0.004 0.000 0.814 251 E CB -0.172 29.538 29.700 0.017 0.000 0.752 251 E HN 0.508 nan 8.360 nan 0.000 0.466 252 S N 0.296 116.025 115.700 0.049 0.000 2.402 252 S HA -0.098 4.372 4.470 0.000 0.000 0.229 252 S C 2.191 176.827 174.600 0.060 0.000 1.021 252 S CA 1.076 59.309 58.200 0.055 0.000 0.974 252 S CB -0.164 63.055 63.200 0.032 0.000 0.800 252 S HN 0.355 nan 8.310 nan 0.000 0.484 253 S N 1.238 116.963 115.700 0.043 0.000 2.368 253 S HA -0.026 4.444 4.470 0.000 0.000 0.224 253 S C 2.191 176.875 174.600 0.139 0.000 1.029 253 S CA 1.078 59.290 58.200 0.020 0.000 0.988 253 S CB -0.753 62.436 63.200 -0.019 0.000 0.838 253 S HN 0.647 nan 8.310 nan 0.000 0.462 254 G N 1.252 110.169 108.800 0.194 0.000 2.402 254 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 254 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 254 G C 1.415 176.707 174.900 0.652 0.000 1.162 254 G CA 1.323 46.702 45.100 0.465 0.000 0.777 254 G HN 0.472 nan 8.290 nan 0.000 0.539 255 T N 1.123 115.930 114.554 0.421 0.000 2.849 255 T HA -0.109 4.241 4.350 0.000 0.000 0.270 255 T C 2.528 177.288 174.700 0.100 0.000 1.066 255 T CA 1.076 63.318 62.100 0.238 0.000 1.130 255 T CB -0.175 68.780 68.868 0.146 0.000 0.864 255 T HN 0.081 nan 8.240 nan 0.000 0.481 256 V N 0.632 120.581 119.914 0.059 0.000 2.469 256 V HA -0.162 3.958 4.120 0.000 0.000 0.251 256 V C 1.938 177.897 176.094 -0.225 0.000 1.064 256 V CA 1.689 63.906 62.300 -0.139 0.000 1.066 256 V CB -0.746 30.901 31.823 -0.294 0.000 0.667 256 V HN 0.475 nan 8.190 nan 0.000 0.461 257 F N -1.604 118.353 119.950 0.011 0.000 2.317 257 F HA 0.099 4.626 4.527 0.000 0.000 0.293 257 F C 2.092 177.671 175.800 -0.368 0.000 1.085 257 F CA 0.720 58.675 58.000 -0.075 0.000 1.390 257 F CB -0.337 38.752 39.000 0.150 0.000 1.077 257 F HN -0.012 nan 8.300 nan 0.000 0.517 258 L N 1.660 122.793 121.223 -0.151 0.000 2.056 258 L HA -0.203 4.137 4.340 0.000 0.000 0.207 258 L C 2.437 179.123 176.870 -0.307 0.000 1.078 258 L CA 1.965 56.533 54.840 -0.454 0.000 0.749 258 L CB -0.685 41.098 42.059 -0.461 0.000 0.901 258 L HN 0.265 nan 8.230 nan 0.000 0.433 259 K N -0.871 119.431 120.400 -0.163 0.000 2.057 259 K HA -0.198 4.122 4.320 0.000 0.000 0.207 259 K C 2.131 178.667 176.600 -0.107 0.000 1.049 259 K CA 1.876 58.089 56.287 -0.123 0.000 0.931 259 K CB -0.531 31.923 32.500 -0.077 0.000 0.714 259 K HN 0.156 nan 8.250 nan 0.000 0.440 260 S N 0.684 116.326 115.700 -0.097 0.000 2.370 260 S HA -0.128 4.342 4.470 0.000 0.000 0.226 260 S C 2.092 176.682 174.600 -0.017 0.000 1.033 260 S CA 1.206 59.389 58.200 -0.028 0.000 1.011 260 S CB -0.182 63.013 63.200 -0.008 0.000 0.852 260 S HN 0.452 nan 8.310 nan 0.000 0.457 261 R N 0.440 120.864 120.500 -0.127 0.000 2.075 261 R HA -0.001 4.339 4.340 0.000 0.000 0.232 261 R C 2.485 178.686 176.300 -0.166 0.000 1.126 261 R CA 1.633 57.648 56.100 -0.142 0.000 0.963 261 R CB -0.287 29.772 30.300 -0.403 0.000 0.858 261 R HN 0.571 nan 8.270 nan 0.000 0.435 262 E N 0.662 120.732 120.200 -0.217 0.000 2.077 262 E HA -0.196 4.154 4.350 0.000 0.000 0.193 262 E C 1.885 178.443 176.600 -0.071 0.000 0.989 262 E CA 1.181 57.477 56.400 -0.174 0.000 0.800 262 E CB 0.033 29.630 29.700 -0.170 0.000 0.746 262 E HN 0.417 nan 8.360 nan 0.000 0.452 263 E N 0.767 120.950 120.200 -0.028 0.000 2.058 263 E HA -0.215 4.135 4.350 0.000 0.000 0.194 263 E C 2.134 178.761 176.600 0.046 0.000 0.997 263 E CA 1.096 57.517 56.400 0.034 0.000 0.801 263 E CB -0.184 29.564 29.700 0.081 0.000 0.746 263 E HN 0.231 nan 8.360 nan 0.000 0.450 264 A N 0.814 123.671 122.820 0.061 0.000 1.969 264 A HA -0.190 4.130 4.320 0.000 0.000 0.218 264 A C 2.350 179.950 177.584 0.028 0.000 1.169 264 A CA 1.144 53.219 52.037 0.064 0.000 0.635 264 A CB -0.965 18.092 19.000 0.095 0.000 0.810 264 A HN 0.466 nan 8.150 nan 0.000 0.445 265 C N -0.508 118.810 119.300 0.029 0.000 2.422 265 C HA -0.073 4.388 4.460 0.000 0.000 0.279 265 C C 2.522 177.503 174.990 -0.016 0.000 1.305 265 C CA 1.431 60.459 59.018 0.015 0.000 1.757 265 C CB -1.138 26.585 27.740 -0.028 0.000 1.962 265 C HN 0.725 nan 8.230 nan 0.000 0.499 266 E N -0.092 120.105 120.200 -0.005 0.000 2.112 266 E HA -0.134 4.216 4.350 0.000 0.000 0.190 266 E C 2.175 178.794 176.600 0.031 0.000 0.979 266 E CA 0.796 57.200 56.400 0.007 0.000 0.814 266 E CB 0.033 29.742 29.700 0.015 0.000 0.762 266 E HN 0.616 nan 8.360 nan 0.000 0.460 267 K N 0.270 120.701 120.400 0.052 0.000 2.097 267 K HA -0.080 4.240 4.320 0.000 0.000 0.205 267 K C 2.146 178.766 176.600 0.033 0.000 1.050 267 K CA 0.927 57.310 56.287 0.160 0.000 0.938 267 K CB -0.021 32.578 32.500 0.165 0.000 0.718 267 K HN 0.178 nan 8.250 nan 0.000 0.442 268 I N 1.654 122.208 120.570 -0.028 0.000 2.226 268 I HA -0.309 3.861 4.170 0.000 0.000 0.245 268 I C 1.698 177.803 176.117 -0.021 0.000 1.100 268 I CA 1.435 62.696 61.300 -0.064 0.000 1.374 268 I CB -0.376 37.458 38.000 -0.276 0.000 1.057 268 I HN 0.269 nan 8.210 nan 0.000 0.413 269 N N 0.068 118.751 118.700 -0.028 0.000 2.309 269 N HA -0.159 4.581 4.740 0.000 0.000 0.182 269 N C 1.632 177.130 175.510 -0.020 0.000 1.018 269 N CA 0.815 53.862 53.050 -0.006 0.000 0.876 269 N CB 0.056 38.538 38.487 -0.008 0.000 0.972 269 N HN 0.448 nan 8.380 nan 0.000 0.434 270 E N 1.056 121.223 120.200 -0.054 0.000 2.033 270 E HA -0.052 4.298 4.350 0.000 0.000 0.189 270 E C 2.051 178.518 176.600 -0.222 0.000 0.979 270 E CA 0.315 56.667 56.400 -0.080 0.000 0.802 270 E CB -0.026 29.672 29.700 -0.004 0.000 0.763 270 E HN 0.188 nan 8.360 nan 0.000 0.449 271 L N 0.343 121.281 121.223 -0.476 0.000 2.042 271 L HA -0.203 4.137 4.340 0.000 0.000 0.210 271 L C 1.367 177.959 176.870 -0.463 0.000 1.076 271 L CA 1.906 56.288 54.840 -0.763 0.000 0.749 271 L CB -0.196 41.165 42.059 -1.163 0.000 0.893 271 L HN 0.266 nan 8.230 nan 0.000 0.432 272 Y N -0.725 119.537 120.300 -0.063 0.000 2.467 272 Y HA 0.344 4.894 4.550 0.000 0.000 0.250 272 Y C 1.531 177.446 175.900 0.026 0.000 1.155 272 Y CA -0.077 58.043 58.100 0.035 0.000 1.249 272 Y CB -0.241 38.320 38.460 0.169 0.000 1.146 272 Y HN 0.284 nan 8.280 nan 0.000 0.524 273 G N 1.346 110.206 108.800 0.100 0.000 2.323 273 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 273 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 273 G C -0.005 174.938 174.900 0.073 0.000 1.040 273 G CA 0.411 45.550 45.100 0.065 0.000 0.942 273 G HN 0.327 nan 8.290 nan 0.000 0.506 274 L N -1.398 119.868 121.223 0.071 0.000 2.635 274 L HA 0.650 4.990 4.340 0.000 0.000 0.250 274 L C 1.136 178.012 176.870 0.009 0.000 1.117 274 L CA -0.766 54.092 54.840 0.030 0.000 0.834 274 L CB 0.972 43.029 42.059 -0.003 0.000 1.544 274 L HN 0.156 nan 8.230 nan 0.000 0.511 275 N N -0.425 118.272 118.700 -0.004 0.000 2.547 275 N HA 0.106 4.846 4.740 0.000 0.000 0.285 275 N C -1.074 174.437 175.510 0.001 0.000 1.600 275 N CA -0.173 52.877 53.050 -0.001 0.000 0.872 275 N CB 0.677 39.166 38.487 0.003 0.000 1.412 275 N HN 0.254 nan 8.380 nan 0.000 0.489 276 V N 0.651 120.564 119.914 -0.001 0.000 2.775 276 V HA 0.539 4.659 4.120 0.000 0.000 0.299 276 V C -0.192 175.924 176.094 0.037 0.000 1.062 276 V CA 0.057 62.379 62.300 0.037 0.000 1.063 276 V CB 1.151 32.998 31.823 0.039 0.000 0.994 276 V HN 0.354 nan 8.190 nan 0.000 0.483 277 K N 4.113 124.543 120.400 0.049 0.000 2.469 277 K HA 0.748 5.068 4.320 0.000 0.000 0.254 277 K C -1.413 175.081 176.600 -0.177 0.000 0.939 277 K CA -0.478 55.776 56.287 -0.055 0.000 0.812 277 K CB 2.368 34.838 32.500 -0.049 0.000 1.301 277 K HN 0.695 nan 8.250 nan 0.000 0.433 278 V N 0.796 120.472 119.914 -0.396 0.000 2.680 278 V HA 0.800 4.920 4.120 0.000 0.000 0.309 278 V C -0.908 174.935 176.094 -0.418 0.000 1.052 278 V CA -0.806 61.078 62.300 -0.694 0.000 0.908 278 V CB 1.250 32.380 31.823 -1.156 0.000 1.001 278 V HN 0.917 nan 8.190 nan 0.000 0.431 279 K N 1.901 122.110 120.400 -0.319 0.000 2.578 279 K HA 0.588 4.908 4.320 0.000 0.000 0.287 279 K C -1.467 175.100 176.600 -0.054 0.000 1.010 279 K CA -0.924 55.249 56.287 -0.191 0.000 0.889 279 K CB 1.590 34.039 32.500 -0.085 0.000 1.514 279 K HN 0.382 nan 8.250 nan 0.000 0.424 280 F N 2.124 122.125 119.950 0.086 0.000 2.543 280 F HA 0.128 4.655 4.527 0.000 0.000 0.375 280 F C 2.132 177.932 175.800 -0.001 0.000 1.075 280 F CA -0.159 57.859 58.000 0.031 0.000 1.225 280 F CB 1.000 40.015 39.000 0.026 0.000 1.099 280 F HN 0.707 nan 8.300 nan 0.000 0.561 281 R N 3.488 124.086 120.500 0.164 0.000 2.083 281 R HA -0.217 4.123 4.340 0.000 0.000 0.237 281 R C 0.279 176.655 176.300 0.127 0.000 1.137 281 R CA 1.237 57.408 56.100 0.117 0.000 0.951 281 R CB -0.305 30.050 30.300 0.091 0.000 0.851 281 R HN 0.641 nan 8.270 nan 0.000 0.434 282 Y N 1.240 121.554 120.300 0.024 0.000 2.393 282 Y HA 0.226 4.776 4.550 0.000 0.000 0.338 282 Y C -1.006 174.903 175.900 0.016 0.000 1.029 282 Y CA 0.452 58.550 58.100 -0.002 0.000 1.239 282 Y CB 0.625 39.052 38.460 -0.054 0.000 1.170 282 Y HN 0.305 nan 8.280 nan 0.000 0.515 283 D N 4.650 124.758 120.400 -0.487 0.000 2.884 283 D HA 0.330 4.970 4.640 0.000 0.000 0.255 283 D C -0.904 175.213 176.300 -0.305 0.000 1.142 283 D CA -0.422 53.398 54.000 -0.300 0.000 0.726 283 D CB 0.638 41.406 40.800 -0.053 0.000 1.436 283 D HN 0.484 nan 8.370 nan 0.000 0.441 284 I N 1.635 122.085 120.570 -0.199 0.000 3.439 284 I HA 0.130 4.300 4.170 0.000 0.000 0.321 284 I C -0.371 175.704 176.117 -0.071 0.000 1.435 284 I CA -0.231 60.987 61.300 -0.135 0.000 0.914 284 I CB 0.851 38.760 38.000 -0.152 0.000 1.807 284 I HN 0.113 nan 8.210 nan 0.000 0.681 285 V N 0.000 119.885 119.914 -0.049 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 285 V CB 0.000 31.826 31.823 0.004 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556