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 2w43_1_B DATA FIRST_RESID 2 DATA SEQUENCE IILAFDIFGT VLDTSTVIQE FRNKQLEYTW LLTIMGKYVE FEEITKITLR DATA SEQUENCE YILKVRGEES KFDEELNKWK NLKAYEDTKY LKEISEIAEV YALSNGSINE DATA SEQUENCE VKQHLERNGL LRYFKGIFSA ESVKEYKPSP KVYKYFLDSI GAKEAFLVSS DATA SEQUENCE NAFDVIGAKN AGMRSIFVNR KNTIVDPIGG KPDVIVNDFK ELYEWILRYK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.285 176.117 0.280 0.000 1.063 2 I CA 0.000 61.471 61.300 0.284 0.000 1.566 2 I CB 0.000 38.210 38.000 0.350 0.000 1.214 3 I N 4.433 125.211 120.570 0.346 0.000 2.378 3 I HA 0.532 4.706 4.170 0.007 0.000 0.291 3 I C -0.865 175.486 176.117 0.390 0.000 0.992 3 I CA -0.634 60.893 61.300 0.378 0.000 1.154 3 I CB 1.848 40.057 38.000 0.349 0.000 1.315 3 I HN 0.358 nan 8.210 nan 0.000 0.448 4 L N 6.129 127.568 121.223 0.360 0.000 2.356 4 L HA 0.733 5.077 4.340 0.007 0.000 0.277 4 L C -0.183 176.796 176.870 0.182 0.000 0.996 4 L CA -0.699 54.229 54.840 0.147 0.000 0.822 4 L CB 1.898 43.954 42.059 -0.005 0.000 1.256 4 L HN 0.629 nan 8.230 nan 0.000 0.413 5 A N 3.606 126.372 122.820 -0.089 0.000 2.267 5 A HA 0.689 5.013 4.320 0.007 0.000 0.315 5 A C -0.994 176.501 177.584 -0.149 0.000 1.297 5 A CA -0.295 51.619 52.037 -0.204 0.000 0.865 5 A CB 0.081 18.585 19.000 -0.828 0.000 1.165 5 A HN 0.495 nan 8.150 nan 0.000 0.513 6 F N 1.688 121.701 119.950 0.105 0.000 2.411 6 F HA 0.252 4.784 4.527 0.007 0.000 0.355 6 F C 0.879 176.763 175.800 0.140 0.000 1.117 6 F CA -0.017 58.071 58.000 0.147 0.000 1.139 6 F CB 1.081 40.253 39.000 0.286 0.000 1.120 6 F HN 0.737 nan 8.300 nan 0.000 0.493 7 D N 2.659 123.203 120.400 0.241 0.000 2.378 7 D HA 0.060 4.704 4.640 0.007 0.000 0.238 7 D C 0.636 177.077 176.300 0.236 0.000 1.180 7 D CA 0.249 54.373 54.000 0.208 0.000 0.895 7 D CB 0.745 41.644 40.800 0.165 0.000 1.192 7 D HN 0.262 nan 8.370 nan 0.000 0.438 8 I N 0.879 121.516 120.570 0.113 0.000 3.393 8 I HA 0.088 4.262 4.170 0.007 0.000 0.250 8 I C 0.472 176.478 176.117 -0.185 0.000 1.122 8 I CA 0.024 61.264 61.300 -0.100 0.000 1.484 8 I CB -0.963 36.813 38.000 -0.372 0.000 1.468 8 I HN 0.325 nan 8.210 nan 0.000 0.461 9 F N 2.378 122.363 119.950 0.058 0.000 2.494 9 F HA 0.436 4.966 4.527 0.006 0.000 0.369 9 F C 1.454 177.337 175.800 0.138 0.000 1.098 9 F CA 0.902 58.932 58.000 0.050 0.000 1.154 9 F CB -0.077 39.011 39.000 0.147 0.000 1.103 9 F HN 0.425 nan 8.300 nan 0.000 0.549 10 G N 2.020 110.976 108.800 0.260 0.000 2.232 10 G HA2 -0.304 3.661 3.960 0.007 0.000 0.226 10 G HA3 -0.304 3.661 3.960 0.007 0.000 0.226 10 G C 0.962 176.049 174.900 0.313 0.000 0.996 10 G CA 0.406 45.685 45.100 0.298 0.000 0.626 10 G HN 0.578 nan 8.290 nan 0.000 0.509 11 T N -0.321 114.391 114.554 0.264 0.000 3.111 11 T HA 0.274 4.629 4.350 0.007 0.000 0.236 11 T C 2.300 177.166 174.700 0.278 0.000 0.984 11 T CA 1.465 63.731 62.100 0.276 0.000 1.195 11 T CB 0.111 69.168 68.868 0.314 0.000 0.929 11 T HN 0.191 nan 8.240 nan 0.000 0.431 12 V N 1.276 121.322 119.914 0.220 0.000 2.492 12 V HA 0.287 4.411 4.120 0.007 0.000 0.241 12 V C 0.800 176.898 176.094 0.007 0.000 1.041 12 V CA 0.781 63.132 62.300 0.085 0.000 1.057 12 V CB -0.270 31.608 31.823 0.092 0.000 0.711 12 V HN 0.312 nan 8.190 nan 0.000 0.468 13 L N 1.329 122.496 121.223 -0.092 0.000 2.312 13 L HA 0.390 4.734 4.340 0.007 0.000 0.281 13 L C -0.301 176.426 176.870 -0.238 0.000 1.070 13 L CA -0.348 54.352 54.840 -0.233 0.000 0.805 13 L CB 0.739 42.566 42.059 -0.386 0.000 1.174 13 L HN 0.112 nan 8.230 nan 0.000 0.434 14 D N 1.607 121.667 120.400 -0.566 0.000 2.339 14 D HA 0.057 4.701 4.640 0.007 0.000 0.241 14 D C 0.932 177.083 176.300 -0.249 0.000 1.183 14 D CA -0.262 53.324 54.000 -0.691 0.000 0.859 14 D CB 1.363 41.509 40.800 -1.090 0.000 1.067 14 D HN 0.621 nan 8.370 nan 0.000 0.484 15 T N -0.355 114.170 114.554 -0.049 0.000 3.188 15 T HA -0.028 4.327 4.350 0.007 0.000 0.250 15 T C 1.556 176.302 174.700 0.078 0.000 1.077 15 T CA 0.248 62.380 62.100 0.053 0.000 0.967 15 T CB -0.276 68.702 68.868 0.184 0.000 1.006 15 T HN 0.232 nan 8.240 nan 0.000 0.552 16 S N 1.556 117.272 115.700 0.026 0.000 2.507 16 S HA -0.117 4.358 4.470 0.007 0.000 0.235 16 S C 1.955 176.583 174.600 0.047 0.000 0.988 16 S CA 0.928 59.157 58.200 0.049 0.000 0.944 16 S CB -1.140 62.082 63.200 0.037 0.000 0.762 16 S HN 0.723 nan 8.310 nan 0.000 0.526 17 T N 0.079 114.654 114.554 0.034 0.000 3.100 17 T HA 0.306 4.660 4.350 0.007 0.000 0.253 17 T C 0.711 175.460 174.700 0.081 0.000 1.118 17 T CA 0.194 62.316 62.100 0.036 0.000 1.058 17 T CB -0.661 68.208 68.868 0.002 0.000 0.953 17 T HN 0.495 nan 8.240 nan 0.000 0.515 18 V N -1.153 118.851 119.914 0.150 0.000 3.096 18 V HA 0.596 4.720 4.120 0.007 0.000 0.319 18 V C 0.320 176.529 176.094 0.192 0.000 1.082 18 V CA -1.899 60.532 62.300 0.219 0.000 1.022 18 V CB 0.853 32.955 31.823 0.464 0.000 1.103 18 V HN 0.237 nan 8.190 nan 0.000 0.455 19 I N 1.639 122.324 120.570 0.193 0.000 2.662 19 I HA 0.002 4.176 4.170 0.007 0.000 0.285 19 I C 1.781 178.001 176.117 0.172 0.000 1.161 19 I CA 0.571 61.959 61.300 0.148 0.000 1.415 19 I CB 0.696 38.755 38.000 0.099 0.000 1.385 19 I HN 0.933 nan 8.210 nan 0.000 0.552 20 Q N 4.655 124.511 119.800 0.093 0.000 2.096 20 Q HA -0.238 4.106 4.340 0.007 0.000 0.204 20 Q C 1.437 177.441 176.000 0.006 0.000 0.982 20 Q CA 1.849 57.682 55.803 0.049 0.000 0.850 20 Q CB 0.235 28.996 28.738 0.039 0.000 0.901 20 Q HN 0.659 nan 8.270 nan 0.000 0.422 21 E N -0.035 120.180 120.200 0.024 0.000 2.153 21 E HA -0.151 4.203 4.350 0.007 0.000 0.194 21 E C 1.427 178.009 176.600 -0.031 0.000 0.988 21 E CA 1.207 57.603 56.400 -0.007 0.000 0.811 21 E CB -0.365 29.344 29.700 0.016 0.000 0.746 21 E HN 0.534 nan 8.360 nan 0.000 0.466 22 F N 0.816 120.695 119.950 -0.119 0.000 2.128 22 F HA -0.117 4.415 4.527 0.008 0.000 0.295 22 F C 2.280 177.926 175.800 -0.256 0.000 1.100 22 F CA 1.023 58.911 58.000 -0.187 0.000 1.260 22 F CB 0.078 38.979 39.000 -0.165 0.000 1.009 22 F HN -0.134 nan 8.300 nan 0.000 0.476 23 R N 1.413 121.564 120.500 -0.582 0.000 2.094 23 R HA -0.203 4.141 4.340 0.007 0.000 0.239 23 R C 1.848 177.837 176.300 -0.519 0.000 1.137 23 R CA 2.074 57.812 56.100 -0.603 0.000 0.943 23 R CB -1.347 28.854 30.300 -0.165 0.000 0.850 23 R HN 0.362 nan 8.270 nan 0.000 0.433 24 N N 0.823 119.319 118.700 -0.341 0.000 2.120 24 N HA -0.174 4.570 4.740 0.007 0.000 0.188 24 N C 1.690 176.915 175.510 -0.475 0.000 1.024 24 N CA 1.402 54.258 53.050 -0.323 0.000 0.852 24 N CB -0.270 38.107 38.487 -0.183 0.000 1.003 24 N HN 0.212 nan 8.380 nan 0.000 0.424 25 K N 0.827 120.918 120.400 -0.515 0.000 2.097 25 K HA -0.041 4.283 4.320 0.007 0.000 0.205 25 K C 1.969 177.951 176.600 -1.030 0.000 1.050 25 K CA 0.880 56.718 56.287 -0.748 0.000 0.938 25 K CB -0.011 32.117 32.500 -0.620 0.000 0.718 25 K HN 0.024 nan 8.250 nan 0.000 0.442 26 Q N 0.680 119.946 119.800 -0.890 0.000 2.061 26 Q HA -0.177 4.167 4.340 0.007 0.000 0.204 26 Q C 2.077 177.618 176.000 -0.765 0.000 0.984 26 Q CA 1.638 56.925 55.803 -0.860 0.000 0.846 26 Q CB -0.210 27.869 28.738 -1.099 0.000 0.902 26 Q HN 0.437 nan 8.270 nan 0.000 0.421 27 L N 0.489 121.248 121.223 -0.773 0.000 1.994 27 L HA -0.216 4.129 4.340 0.007 0.000 0.208 27 L C 2.439 178.563 176.870 -1.244 0.000 1.071 27 L CA 1.488 55.764 54.840 -0.941 0.000 0.745 27 L CB -0.357 41.141 42.059 -0.936 0.000 0.892 27 L HN 0.289 nan 8.230 nan 0.000 0.431 28 E N -0.850 118.763 120.200 -0.978 0.000 2.097 28 E HA -0.265 4.090 4.350 0.007 0.000 0.196 28 E C 2.118 178.588 176.600 -0.216 0.000 1.000 28 E CA 1.492 57.541 56.400 -0.585 0.000 0.804 28 E CB -0.120 29.385 29.700 -0.325 0.000 0.740 28 E HN 0.441 nan 8.360 nan 0.000 0.454 29 Y N 0.667 120.741 120.300 -0.376 0.000 2.242 29 Y HA -0.174 4.380 4.550 0.006 0.000 0.291 29 Y C 2.949 178.713 175.900 -0.226 0.000 1.137 29 Y CA 1.443 59.385 58.100 -0.265 0.000 1.181 29 Y CB -1.422 36.862 38.460 -0.294 0.000 0.989 29 Y HN 0.188 nan 8.280 nan 0.000 0.527 30 T N -3.042 111.378 114.554 -0.223 0.000 2.803 30 T HA -0.217 4.137 4.350 0.007 0.000 0.269 30 T C 1.725 176.537 174.700 0.186 0.000 1.052 30 T CA 1.445 63.438 62.100 -0.178 0.000 1.136 30 T CB -0.553 68.046 68.868 -0.449 0.000 0.864 30 T HN 0.242 nan 8.240 nan 0.000 0.467 31 W N 1.432 122.743 121.300 0.019 0.000 2.408 31 W HA 0.336 5.001 4.660 0.009 0.000 0.311 31 W C 2.385 178.937 176.519 0.054 0.000 1.190 31 W CA -0.426 56.939 57.345 0.033 0.000 1.321 31 W CB -1.329 28.104 29.460 -0.045 0.000 1.143 31 W HN 0.281 nan 8.180 nan 0.000 0.501 32 L N -0.188 121.202 121.223 0.278 0.000 2.046 32 L HA -0.205 4.140 4.340 0.007 0.000 0.208 32 L C 2.438 179.376 176.870 0.114 0.000 1.077 32 L CA 1.043 55.980 54.840 0.162 0.000 0.747 32 L CB -1.132 40.995 42.059 0.113 0.000 0.896 32 L HN -0.088 nan 8.230 nan 0.000 0.432 33 L N -0.846 120.443 121.223 0.110 0.000 2.083 33 L HA -0.182 4.162 4.340 0.007 0.000 0.209 33 L C 2.634 179.597 176.870 0.154 0.000 1.083 33 L CA 1.371 56.269 54.840 0.096 0.000 0.752 33 L CB -0.855 41.256 42.059 0.088 0.000 0.899 33 L HN 0.253 nan 8.230 nan 0.000 0.433 34 T N 0.180 114.873 114.554 0.231 0.000 2.746 34 T HA -0.149 4.205 4.350 0.007 0.000 0.267 34 T C 1.918 176.704 174.700 0.143 0.000 1.039 34 T CA 1.353 63.585 62.100 0.219 0.000 1.142 34 T CB -0.198 68.845 68.868 0.293 0.000 0.866 34 T HN 0.195 nan 8.240 nan 0.000 0.444 35 I N 0.791 121.441 120.570 0.134 0.000 2.226 35 I HA -0.139 4.035 4.170 0.007 0.000 0.245 35 I C 2.303 178.459 176.117 0.064 0.000 1.100 35 I CA 1.314 62.667 61.300 0.087 0.000 1.374 35 I CB -0.317 37.730 38.000 0.079 0.000 1.057 35 I HN 0.255 nan 8.210 nan 0.000 0.413 36 M N 0.072 119.710 119.600 0.063 0.000 2.659 36 M HA 0.095 4.579 4.480 0.007 0.000 0.243 36 M C 1.355 177.681 176.300 0.043 0.000 1.111 36 M CA 0.806 56.130 55.300 0.040 0.000 1.070 36 M CB -0.075 32.539 32.600 0.024 0.000 1.525 36 M HN 0.470 nan 8.290 nan 0.000 0.517 37 G N 1.649 110.486 108.800 0.061 0.000 2.176 37 G HA2 -0.216 3.748 3.960 0.007 0.000 0.252 37 G HA3 -0.216 3.748 3.960 0.007 0.000 0.252 37 G C -0.182 174.760 174.900 0.071 0.000 1.024 37 G CA 0.035 45.171 45.100 0.061 0.000 0.755 37 G HN 0.348 nan 8.290 nan 0.000 0.507 38 K N -0.438 120.011 120.400 0.082 0.000 2.206 38 K HA 0.482 4.806 4.320 0.007 0.000 0.264 38 K C -0.861 175.830 176.600 0.151 0.000 0.967 38 K CA -0.900 55.437 56.287 0.083 0.000 0.844 38 K CB 1.948 34.467 32.500 0.031 0.000 1.099 38 K HN 0.243 nan 8.250 nan 0.000 0.441 39 Y N 2.051 122.371 120.300 0.033 0.000 2.341 39 Y HA 0.403 4.956 4.550 0.006 0.000 0.337 39 Y C -0.965 174.980 175.900 0.074 0.000 1.014 39 Y CA -0.746 57.383 58.100 0.048 0.000 1.111 39 Y CB 1.139 39.594 38.460 -0.008 0.000 1.194 39 Y HN 0.224 nan 8.280 nan 0.000 0.462 40 V N 6.395 125.892 119.914 -0.696 0.000 2.709 40 V HA 0.240 4.365 4.120 0.007 0.000 0.308 40 V C -0.794 174.886 176.094 -0.690 0.000 1.062 40 V CA -1.287 60.667 62.300 -0.577 0.000 0.901 40 V CB 1.833 33.523 31.823 -0.220 0.000 1.003 40 V HN 0.825 nan 8.190 nan 0.000 0.425 41 E N 3.184 123.105 120.200 -0.466 0.000 2.437 41 E HA -0.021 4.333 4.350 0.007 0.000 0.263 41 E C 0.642 177.314 176.600 0.120 0.000 1.030 41 E CA -0.135 56.234 56.400 -0.052 0.000 0.934 41 E CB 0.641 30.392 29.700 0.086 0.000 0.943 41 E HN 0.565 nan 8.360 nan 0.000 0.444 42 F N 2.159 122.206 119.950 0.163 0.000 2.126 42 F HA -0.214 4.315 4.527 0.005 0.000 0.299 42 F C 2.201 177.998 175.800 -0.005 0.000 1.096 42 F CA 2.293 60.326 58.000 0.055 0.000 1.255 42 F CB 0.028 39.124 39.000 0.160 0.000 0.997 42 F HN 0.768 nan 8.300 nan 0.000 0.479 43 E N -0.227 120.096 120.200 0.206 0.000 2.153 43 E HA -0.282 4.072 4.350 0.007 0.000 0.194 43 E C 2.034 178.622 176.600 -0.021 0.000 0.988 43 E CA 1.333 57.796 56.400 0.105 0.000 0.811 43 E CB -0.146 29.662 29.700 0.182 0.000 0.746 43 E HN 0.484 nan 8.360 nan 0.000 0.466 44 E N 0.652 120.838 120.200 -0.024 0.000 2.112 44 E HA -0.094 4.260 4.350 0.007 0.000 0.190 44 E C 1.918 178.455 176.600 -0.105 0.000 0.979 44 E CA 0.931 57.303 56.400 -0.047 0.000 0.814 44 E CB -0.178 29.496 29.700 -0.044 0.000 0.762 44 E HN 0.357 nan 8.360 nan 0.000 0.460 45 I N 0.319 120.778 120.570 -0.185 0.000 2.208 45 I HA -0.310 3.865 4.170 0.007 0.000 0.245 45 I C 2.148 178.095 176.117 -0.282 0.000 1.097 45 I CA 1.616 62.770 61.300 -0.243 0.000 1.363 45 I CB -0.568 37.204 38.000 -0.380 0.000 1.051 45 I HN 0.169 nan 8.210 nan 0.000 0.413 46 T N 0.687 114.981 114.554 -0.434 0.000 2.684 46 T HA -0.198 4.156 4.350 0.007 0.000 0.267 46 T C 1.924 176.559 174.700 -0.108 0.000 1.036 46 T CA 1.386 63.245 62.100 -0.400 0.000 1.148 46 T CB -0.166 68.352 68.868 -0.584 0.000 0.863 46 T HN 0.307 nan 8.240 nan 0.000 0.436 47 K N 0.447 120.822 120.400 -0.041 0.000 2.032 47 K HA -0.006 4.318 4.320 0.007 0.000 0.209 47 K C 2.257 178.950 176.600 0.156 0.000 1.048 47 K CA 1.256 57.629 56.287 0.143 0.000 0.927 47 K CB -0.348 32.250 32.500 0.163 0.000 0.712 47 K HN 0.330 nan 8.250 nan 0.000 0.441 48 I N 0.780 121.388 120.570 0.064 0.000 2.226 48 I HA -0.262 3.912 4.170 0.007 0.000 0.245 48 I C 2.191 178.413 176.117 0.176 0.000 1.100 48 I CA 1.244 62.590 61.300 0.077 0.000 1.374 48 I CB -0.442 37.558 38.000 0.002 0.000 1.057 48 I HN 0.193 nan 8.210 nan 0.000 0.413 49 T N 1.186 115.847 114.554 0.178 0.000 2.708 49 T HA -0.177 4.177 4.350 0.007 0.000 0.266 49 T C 1.859 176.716 174.700 0.261 0.000 1.037 49 T CA 1.280 63.502 62.100 0.204 0.000 1.146 49 T CB -0.341 68.508 68.868 -0.030 0.000 0.865 49 T HN 0.154 nan 8.240 nan 0.000 0.435 50 L N 1.245 122.589 121.223 0.201 0.000 2.046 50 L HA 0.065 4.409 4.340 0.007 0.000 0.208 50 L C 2.476 179.430 176.870 0.141 0.000 1.077 50 L CA 1.728 56.556 54.840 -0.021 0.000 0.747 50 L CB -0.600 41.195 42.059 -0.440 0.000 0.896 50 L HN 0.004 nan 8.230 nan 0.000 0.432 51 R N -1.706 118.957 120.500 0.272 0.000 2.081 51 R HA -0.253 4.091 4.340 0.007 0.000 0.235 51 R C 2.293 178.678 176.300 0.142 0.000 1.131 51 R CA 1.947 58.162 56.100 0.193 0.000 0.960 51 R CB -0.929 29.406 30.300 0.058 0.000 0.856 51 R HN 0.536 nan 8.270 nan 0.000 0.436 52 Y N 0.074 120.416 120.300 0.070 0.000 2.114 52 Y HA -0.149 4.406 4.550 0.009 0.000 0.284 52 Y C 1.760 177.688 175.900 0.047 0.000 1.143 52 Y CA 1.609 59.745 58.100 0.061 0.000 1.135 52 Y CB -0.145 38.381 38.460 0.111 0.000 0.980 52 Y HN 0.001 nan 8.280 nan 0.000 0.499 53 I N 0.323 120.940 120.570 0.078 0.000 2.286 53 I HA -0.295 3.880 4.170 0.007 0.000 0.248 53 I C 2.383 178.450 176.117 -0.084 0.000 1.115 53 I CA 1.406 62.688 61.300 -0.029 0.000 1.392 53 I CB -1.397 36.658 38.000 0.092 0.000 1.065 53 I HN 0.367 nan 8.210 nan 0.000 0.418 54 L N 0.173 121.373 121.223 -0.039 0.000 2.141 54 L HA -0.188 4.157 4.340 0.007 0.000 0.209 54 L C 2.576 179.406 176.870 -0.067 0.000 1.094 54 L CA 1.030 55.847 54.840 -0.038 0.000 0.763 54 L CB -0.523 41.543 42.059 0.012 0.000 0.908 54 L HN 0.248 nan 8.230 nan 0.000 0.437 55 K N 0.463 120.803 120.400 -0.099 0.000 2.001 55 K HA -0.152 4.172 4.320 0.007 0.000 0.208 55 K C 2.059 178.559 176.600 -0.166 0.000 1.048 55 K CA 1.402 57.615 56.287 -0.123 0.000 0.932 55 K CB -0.036 32.389 32.500 -0.124 0.000 0.715 55 K HN 0.037 nan 8.250 nan 0.000 0.437 56 V N 1.610 121.359 119.914 -0.274 0.000 2.370 56 V HA -0.278 3.846 4.120 0.007 0.000 0.252 56 V C 2.234 178.251 176.094 -0.127 0.000 1.068 56 V CA 2.087 64.244 62.300 -0.238 0.000 1.061 56 V CB -0.517 31.115 31.823 -0.319 0.000 0.656 56 V HN 0.362 nan 8.190 nan 0.000 0.455 57 R N -0.497 119.942 120.500 -0.102 0.000 2.297 57 R HA 0.211 4.555 4.340 0.007 0.000 0.197 57 R C 1.645 177.915 176.300 -0.049 0.000 0.943 57 R CA 0.639 56.702 56.100 -0.062 0.000 1.038 57 R CB 0.019 30.291 30.300 -0.048 0.000 0.957 57 R HN 0.597 nan 8.270 nan 0.000 0.484 58 G N 1.608 110.375 108.800 -0.054 0.000 2.160 58 G HA2 -0.292 3.672 3.960 0.007 0.000 0.251 58 G HA3 -0.292 3.672 3.960 0.007 0.000 0.251 58 G C 0.014 174.897 174.900 -0.030 0.000 1.008 58 G CA 0.303 45.379 45.100 -0.040 0.000 0.724 58 G HN 0.468 nan 8.290 nan 0.000 0.514 59 E N -0.496 119.687 120.200 -0.029 0.000 2.815 59 E HA 0.271 4.625 4.350 0.007 0.000 0.211 59 E C 1.182 177.780 176.600 -0.004 0.000 1.004 59 E CA -0.218 56.171 56.400 -0.018 0.000 1.173 59 E CB 0.261 29.948 29.700 -0.022 0.000 1.163 59 E HN 0.517 nan 8.360 nan 0.000 0.449 60 E N 0.531 120.728 120.200 -0.005 0.000 2.171 60 E HA -0.223 4.131 4.350 0.007 0.000 0.197 60 E C 2.024 178.644 176.600 0.033 0.000 0.997 60 E CA 1.752 58.157 56.400 0.009 0.000 0.810 60 E CB -0.053 29.636 29.700 -0.018 0.000 0.738 60 E HN 0.237 nan 8.360 nan 0.000 0.467 61 S N 0.192 115.903 115.700 0.018 0.000 2.515 61 S HA -0.068 4.406 4.470 0.007 0.000 0.231 61 S C 1.436 176.060 174.600 0.040 0.000 0.987 61 S CA 0.614 58.828 58.200 0.024 0.000 0.936 61 S CB 0.007 63.212 63.200 0.008 0.000 0.766 61 S HN 0.127 nan 8.310 nan 0.000 0.528 62 K N -0.135 120.287 120.400 0.037 0.000 2.404 62 K HA 0.246 4.570 4.320 0.007 0.000 0.194 62 K C 1.030 177.636 176.600 0.010 0.000 1.023 62 K CA -0.159 56.135 56.287 0.011 0.000 1.094 62 K CB -0.190 32.297 32.500 -0.021 0.000 0.841 62 K HN 0.373 nan 8.250 nan 0.000 0.523 63 F N 2.986 122.891 119.950 -0.075 0.000 2.043 63 F HA -0.321 4.209 4.527 0.006 0.000 0.297 63 F C 1.610 177.359 175.800 -0.084 0.000 1.121 63 F CA 1.931 59.874 58.000 -0.094 0.000 1.199 63 F CB 0.023 38.976 39.000 -0.078 0.000 0.968 63 F HN 0.060 nan 8.300 nan 0.000 0.478 64 D N 0.083 120.541 120.400 0.095 0.000 2.104 64 D HA -0.228 4.416 4.640 0.007 0.000 0.194 64 D C 2.187 178.427 176.300 -0.101 0.000 0.994 64 D CA 1.577 55.573 54.000 -0.007 0.000 0.830 64 D CB -0.666 40.182 40.800 0.080 0.000 0.959 64 D HN 0.552 nan 8.370 nan 0.000 0.452 65 E N 0.529 120.688 120.200 -0.068 0.000 2.070 65 E HA -0.215 4.139 4.350 0.007 0.000 0.197 65 E C 1.679 178.209 176.600 -0.118 0.000 1.004 65 E CA 1.115 57.473 56.400 -0.070 0.000 0.805 65 E CB 0.221 29.894 29.700 -0.045 0.000 0.744 65 E HN 0.145 nan 8.360 nan 0.000 0.451 66 E N 0.374 120.455 120.200 -0.199 0.000 2.107 66 E HA -0.143 4.212 4.350 0.007 0.000 0.191 66 E C 2.170 178.581 176.600 -0.317 0.000 0.982 66 E CA 0.350 56.596 56.400 -0.257 0.000 0.809 66 E CB -0.295 29.201 29.700 -0.341 0.000 0.756 66 E HN 0.257 nan 8.360 nan 0.000 0.459 67 L N 2.069 123.018 121.223 -0.458 0.000 2.083 67 L HA -0.137 4.207 4.340 0.007 0.000 0.209 67 L C 1.634 178.466 176.870 -0.063 0.000 1.083 67 L CA 1.492 56.115 54.840 -0.362 0.000 0.752 67 L CB -0.551 41.181 42.059 -0.545 0.000 0.899 67 L HN -0.006 nan 8.230 nan 0.000 0.433 68 N N -0.120 118.538 118.700 -0.070 0.000 2.166 68 N HA -0.185 4.559 4.740 0.007 0.000 0.186 68 N C 1.732 177.264 175.510 0.037 0.000 1.019 68 N CA 1.226 54.276 53.050 0.001 0.000 0.856 68 N CB -0.155 38.323 38.487 -0.016 0.000 0.993 68 N HN 0.447 nan 8.380 nan 0.000 0.426 69 K N -0.122 120.293 120.400 0.025 0.000 2.057 69 K HA -0.145 4.179 4.320 0.007 0.000 0.207 69 K C 1.942 178.627 176.600 0.143 0.000 1.049 69 K CA 0.768 57.090 56.287 0.058 0.000 0.931 69 K CB -0.161 32.364 32.500 0.041 0.000 0.714 69 K HN 0.359 nan 8.250 nan 0.000 0.440 70 W N 2.676 123.985 121.300 0.016 0.000 2.358 70 W HA -0.203 4.461 4.660 0.006 0.000 0.303 70 W C 1.816 178.483 176.519 0.246 0.000 1.208 70 W CA 1.380 58.805 57.345 0.134 0.000 1.274 70 W CB -0.054 29.479 29.460 0.121 0.000 1.138 70 W HN 0.014 nan 8.180 nan 0.000 0.515 71 K N 0.748 121.311 120.400 0.273 0.000 2.152 71 K HA -0.218 4.106 4.320 0.007 0.000 0.206 71 K C 0.874 177.528 176.600 0.090 0.000 1.048 71 K CA 1.880 58.265 56.287 0.164 0.000 0.933 71 K CB -0.429 32.130 32.500 0.098 0.000 0.721 71 K HN 0.191 nan 8.250 nan 0.000 0.447 72 N N 0.457 119.194 118.700 0.060 0.000 2.279 72 N HA 0.154 4.898 4.740 0.007 0.000 0.226 72 N C -0.839 174.665 175.510 -0.010 0.000 1.126 72 N CA -0.404 52.659 53.050 0.022 0.000 0.846 72 N CB 0.333 38.824 38.487 0.007 0.000 1.050 72 N HN 0.029 nan 8.380 nan 0.000 0.502 73 L N 1.286 122.482 121.223 -0.046 0.000 2.593 73 L HA -0.056 4.288 4.340 0.007 0.000 0.287 73 L C 0.538 177.332 176.870 -0.126 0.000 1.243 73 L CA 0.752 55.508 54.840 -0.141 0.000 0.890 73 L CB 0.260 42.122 42.059 -0.328 0.000 1.134 73 L HN 0.089 nan 8.230 nan 0.000 0.502 74 K N 2.242 122.549 120.400 -0.155 0.000 2.138 74 K HA 0.614 4.938 4.320 0.007 0.000 0.263 74 K C -0.253 176.209 176.600 -0.230 0.000 0.965 74 K CA -0.709 55.486 56.287 -0.154 0.000 0.868 74 K CB 1.747 34.171 32.500 -0.128 0.000 1.083 74 K HN 0.671 nan 8.250 nan 0.000 0.443 75 A N 2.434 125.147 122.820 -0.179 0.000 2.351 75 A HA 0.230 4.555 4.320 0.007 0.000 0.257 75 A C -0.789 176.679 177.584 -0.194 0.000 1.087 75 A CA -0.222 51.704 52.037 -0.185 0.000 0.798 75 A CB -0.026 18.914 19.000 -0.100 0.000 1.033 75 A HN 0.634 nan 8.150 nan 0.000 0.488 76 Y N 0.431 120.633 120.300 -0.164 0.000 2.578 76 Y HA -0.021 4.533 4.550 0.006 0.000 0.339 76 Y C 1.834 177.645 175.900 -0.147 0.000 1.231 76 Y CA 0.698 58.703 58.100 -0.158 0.000 1.461 76 Y CB 0.605 38.937 38.460 -0.214 0.000 1.323 76 Y HN 0.905 nan 8.280 nan 0.000 0.590 77 E N 2.102 122.351 120.200 0.080 0.000 2.097 77 E HA -0.281 4.073 4.350 0.007 0.000 0.196 77 E C 1.270 177.890 176.600 0.033 0.000 1.000 77 E CA 1.882 58.303 56.400 0.035 0.000 0.804 77 E CB -0.112 29.616 29.700 0.046 0.000 0.740 77 E HN 0.936 nan 8.360 nan 0.000 0.454 78 D N -0.458 119.961 120.400 0.031 0.000 2.371 78 D HA -0.104 4.540 4.640 0.007 0.000 0.221 78 D C 1.570 177.907 176.300 0.061 0.000 0.986 78 D CA 1.294 55.349 54.000 0.092 0.000 0.899 78 D CB -0.466 40.365 40.800 0.051 0.000 0.902 78 D HN 0.197 nan 8.370 nan 0.000 0.530 79 T N 0.018 114.481 114.554 -0.150 0.000 3.051 79 T HA -0.175 4.179 4.350 0.007 0.000 0.269 79 T C 1.885 176.595 174.700 0.016 0.000 1.127 79 T CA 0.935 62.917 62.100 -0.196 0.000 1.107 79 T CB -0.372 68.336 68.868 -0.266 0.000 0.898 79 T HN 0.413 nan 8.240 nan 0.000 0.517 80 K N 0.240 120.637 120.400 -0.004 0.000 2.218 80 K HA -0.200 4.124 4.320 0.007 0.000 0.205 80 K C 1.486 177.930 176.600 -0.259 0.000 1.046 80 K CA 1.372 57.600 56.287 -0.099 0.000 0.933 80 K CB -0.874 31.545 32.500 -0.136 0.000 0.728 80 K HN 0.391 nan 8.250 nan 0.000 0.454 81 Y N 1.610 121.846 120.300 -0.107 0.000 2.639 81 Y HA -0.002 4.552 4.550 0.007 0.000 0.297 81 Y C 1.881 177.627 175.900 -0.257 0.000 1.151 81 Y CA 0.487 58.482 58.100 -0.174 0.000 1.335 81 Y CB -0.136 38.310 38.460 -0.024 0.000 0.994 81 Y HN -0.016 nan 8.280 nan 0.000 0.548 82 L N -0.113 121.013 121.223 -0.162 0.000 2.187 82 L HA -0.284 4.060 4.340 0.007 0.000 0.213 82 L C 2.686 179.070 176.870 -0.809 0.000 1.100 82 L CA 1.233 55.822 54.840 -0.419 0.000 0.765 82 L CB -0.404 41.437 42.059 -0.363 0.000 0.904 82 L HN 0.152 nan 8.230 nan 0.000 0.437 83 K N 0.834 120.546 120.400 -1.147 0.000 1.978 83 K HA -0.230 4.094 4.320 0.007 0.000 0.214 83 K C 1.926 178.233 176.600 -0.487 0.000 1.049 83 K CA 1.981 57.649 56.287 -1.032 0.000 0.939 83 K CB -0.065 32.011 32.500 -0.705 0.000 0.721 83 K HN 0.249 nan 8.250 nan 0.000 0.441 84 E N 0.688 120.610 120.200 -0.463 0.000 2.085 84 E HA -0.126 4.228 4.350 0.007 0.000 0.194 84 E C 2.091 178.572 176.600 -0.199 0.000 0.994 84 E CA 1.449 57.596 56.400 -0.422 0.000 0.801 84 E CB -0.170 28.956 29.700 -0.956 0.000 0.743 84 E HN 0.349 nan 8.360 nan 0.000 0.453 85 I N 0.763 121.243 120.570 -0.150 0.000 2.208 85 I HA -0.297 3.877 4.170 0.007 0.000 0.245 85 I C 2.304 178.415 176.117 -0.010 0.000 1.097 85 I CA 1.466 62.790 61.300 0.040 0.000 1.363 85 I CB -0.406 37.626 38.000 0.053 0.000 1.051 85 I HN 0.149 nan 8.210 nan 0.000 0.413 86 S N 0.006 115.632 115.700 -0.122 0.000 2.474 86 S HA -0.135 4.340 4.470 0.007 0.000 0.235 86 S C 1.603 176.187 174.600 -0.028 0.000 0.997 86 S CA 0.892 59.038 58.200 -0.090 0.000 0.949 86 S CB -0.413 62.718 63.200 -0.115 0.000 0.766 86 S HN 0.523 nan 8.310 nan 0.000 0.517 87 E N 0.844 121.031 120.200 -0.022 0.000 2.385 87 E HA 0.170 4.525 4.350 0.007 0.000 0.194 87 E C 1.632 178.257 176.600 0.041 0.000 1.013 87 E CA 0.917 57.322 56.400 0.010 0.000 0.866 87 E CB -0.041 29.659 29.700 0.000 0.000 0.832 87 E HN 0.915 nan 8.360 nan 0.000 0.500 88 I N -4.013 116.597 120.570 0.066 0.000 4.240 88 I HA 0.478 4.652 4.170 0.007 0.000 0.331 88 I C 0.374 176.539 176.117 0.080 0.000 1.381 88 I CA -0.558 60.789 61.300 0.078 0.000 1.136 88 I CB 0.966 39.028 38.000 0.104 0.000 1.137 88 I HN -0.169 nan 8.210 nan 0.000 0.411 89 A N 0.981 123.851 122.820 0.083 0.000 2.587 89 A HA 0.687 5.012 4.320 0.007 0.000 0.293 89 A C -1.181 176.460 177.584 0.095 0.000 1.087 89 A CA -0.557 51.544 52.037 0.108 0.000 0.692 89 A CB 1.250 20.327 19.000 0.128 0.000 1.291 89 A HN 0.131 nan 8.150 nan 0.000 0.407 90 E N 1.142 121.427 120.200 0.142 0.000 2.105 90 E HA 0.367 4.721 4.350 0.007 0.000 0.285 90 E C -0.834 175.825 176.600 0.099 0.000 1.055 90 E CA -0.184 56.288 56.400 0.120 0.000 0.843 90 E CB 1.252 31.122 29.700 0.283 0.000 1.067 90 E HN 0.294 nan 8.360 nan 0.000 0.398 91 V N 5.213 125.058 119.914 -0.115 0.000 2.350 91 V HA 0.271 4.395 4.120 0.007 0.000 0.276 91 V C -0.643 175.328 176.094 -0.206 0.000 1.028 91 V CA -0.487 61.770 62.300 -0.073 0.000 0.860 91 V CB -0.114 31.525 31.823 -0.306 0.000 0.990 91 V HN 0.500 nan 8.190 nan 0.000 0.453 92 Y N 2.229 122.800 120.300 0.451 0.000 2.562 92 Y HA 0.768 5.323 4.550 0.009 0.000 0.343 92 Y C 0.411 176.744 175.900 0.723 0.000 1.025 92 Y CA -0.833 57.642 58.100 0.624 0.000 1.082 92 Y CB 1.938 40.813 38.460 0.692 0.000 1.264 92 Y HN 0.637 nan 8.280 nan 0.000 0.478 93 A N 1.934 125.245 122.820 0.819 0.000 2.306 93 A HA 0.738 5.062 4.320 0.007 0.000 0.314 93 A C -1.711 176.104 177.584 0.384 0.000 1.164 93 A CA -0.502 51.834 52.037 0.498 0.000 0.822 93 A CB 0.842 19.912 19.000 0.116 0.000 1.130 93 A HN 0.611 nan 8.150 nan 0.000 0.496 94 L N 2.079 123.435 121.223 0.223 0.000 2.504 94 L HA 0.649 4.994 4.340 0.007 0.000 0.265 94 L C -0.433 176.522 176.870 0.142 0.000 0.975 94 L CA 0.303 55.232 54.840 0.149 0.000 0.864 94 L CB 1.442 43.435 42.059 -0.110 0.000 1.212 94 L HN 0.694 nan 8.230 nan 0.000 0.416 95 S N 2.883 118.683 115.700 0.166 0.000 2.569 95 S HA 0.503 4.977 4.470 0.007 0.000 0.280 95 S C 0.578 175.277 174.600 0.164 0.000 1.111 95 S CA -0.669 57.623 58.200 0.153 0.000 0.887 95 S CB 1.346 64.607 63.200 0.100 0.000 1.095 95 S HN 0.662 nan 8.310 nan 0.000 0.476 96 N N 1.806 120.612 118.700 0.178 0.000 2.289 96 N HA 0.021 4.765 4.740 0.007 0.000 0.184 96 N C 1.036 176.473 175.510 -0.122 0.000 1.016 96 N CA 0.967 54.144 53.050 0.212 0.000 0.872 96 N CB -0.763 37.868 38.487 0.241 0.000 0.973 96 N HN 0.710 nan 8.380 nan 0.000 0.433 97 G N 0.401 108.949 108.800 -0.420 0.000 2.614 97 G HA2 0.203 4.167 3.960 0.007 0.000 0.239 97 G HA3 0.203 4.167 3.960 0.007 0.000 0.239 97 G C 0.198 175.113 174.900 0.024 0.000 1.240 97 G CA -0.209 44.615 45.100 -0.460 0.000 0.842 97 G HN 0.270 nan 8.290 nan 0.000 0.584 98 S N 0.996 116.790 115.700 0.157 0.000 2.576 98 S HA 0.070 4.544 4.470 0.007 0.000 0.272 98 S C 1.695 176.376 174.600 0.135 0.000 1.352 98 S CA -0.724 57.588 58.200 0.185 0.000 1.021 98 S CB 0.748 64.077 63.200 0.215 0.000 0.887 98 S HN 0.336 nan 8.310 nan 0.000 0.542 99 I N 1.845 122.479 120.570 0.108 0.000 2.145 99 I HA -0.211 3.963 4.170 0.007 0.000 0.244 99 I C 2.237 178.381 176.117 0.045 0.000 1.075 99 I CA 1.580 62.916 61.300 0.061 0.000 1.332 99 I CB -1.980 36.044 38.000 0.039 0.000 1.033 99 I HN 0.679 nan 8.210 nan 0.000 0.410 100 N N 0.556 119.294 118.700 0.062 0.000 2.142 100 N HA -0.204 4.540 4.740 0.007 0.000 0.186 100 N C 1.870 177.408 175.510 0.046 0.000 1.023 100 N CA 1.189 54.267 53.050 0.045 0.000 0.852 100 N CB -0.270 38.250 38.487 0.055 0.000 0.998 100 N HN 0.505 nan 8.380 nan 0.000 0.424 101 E N 0.569 120.835 120.200 0.110 0.000 2.072 101 E HA -0.093 4.261 4.350 0.007 0.000 0.191 101 E C 1.742 178.420 176.600 0.130 0.000 0.985 101 E CA 0.754 57.238 56.400 0.140 0.000 0.801 101 E CB 0.159 30.061 29.700 0.337 0.000 0.750 101 E HN -0.009 nan 8.360 nan 0.000 0.452 102 V N 1.442 121.432 119.914 0.128 0.000 2.343 102 V HA -0.266 3.859 4.120 0.007 0.000 0.247 102 V C 2.290 178.343 176.094 -0.069 0.000 1.051 102 V CA 2.045 64.363 62.300 0.030 0.000 1.036 102 V CB -0.432 31.369 31.823 -0.037 0.000 0.654 102 V HN 0.251 nan 8.190 nan 0.000 0.451 103 K N -0.388 119.968 120.400 -0.073 0.000 2.063 103 K HA -0.265 4.059 4.320 0.007 0.000 0.208 103 K C 2.289 178.831 176.600 -0.097 0.000 1.048 103 K CA 1.868 58.094 56.287 -0.101 0.000 0.928 103 K CB -0.260 32.201 32.500 -0.066 0.000 0.713 103 K HN 0.544 nan 8.250 nan 0.000 0.442 104 Q N -0.309 119.430 119.800 -0.101 0.000 2.061 104 Q HA -0.193 4.151 4.340 0.007 0.000 0.204 104 Q C 2.150 178.044 176.000 -0.177 0.000 0.984 104 Q CA 1.441 57.152 55.803 -0.153 0.000 0.846 104 Q CB -0.156 28.460 28.738 -0.203 0.000 0.902 104 Q HN 0.461 nan 8.270 nan 0.000 0.421 105 H N 0.163 119.176 119.070 -0.095 0.000 2.357 105 H HA -0.066 4.494 4.556 0.007 0.000 0.301 105 H C 2.225 177.460 175.328 -0.156 0.000 1.082 105 H CA 1.154 57.116 56.048 -0.143 0.000 1.342 105 H CB -0.113 29.511 29.762 -0.229 0.000 1.389 105 H HN 0.227 nan 8.280 nan 0.000 0.511 106 L N 0.372 121.561 121.223 -0.056 0.000 2.056 106 L HA -0.165 4.179 4.340 0.007 0.000 0.207 106 L C 2.661 179.487 176.870 -0.074 0.000 1.078 106 L CA 1.281 56.058 54.840 -0.105 0.000 0.749 106 L CB -0.300 41.616 42.059 -0.237 0.000 0.901 106 L HN 0.202 nan 8.230 nan 0.000 0.433 107 E N 0.538 120.689 120.200 -0.082 0.000 2.051 107 E HA -0.275 4.079 4.350 0.007 0.000 0.192 107 E C 2.261 178.825 176.600 -0.061 0.000 0.991 107 E CA 1.292 57.648 56.400 -0.074 0.000 0.799 107 E CB -0.027 29.630 29.700 -0.072 0.000 0.748 107 E HN 0.142 nan 8.360 nan 0.000 0.449 108 R N 0.103 120.569 120.500 -0.057 0.000 2.103 108 R HA -0.103 4.242 4.340 0.007 0.000 0.242 108 R C 1.375 177.652 176.300 -0.038 0.000 1.142 108 R CA 1.832 57.904 56.100 -0.046 0.000 0.960 108 R CB -0.116 30.159 30.300 -0.042 0.000 0.858 108 R HN 0.201 nan 8.270 nan 0.000 0.439 109 N N -0.700 117.979 118.700 -0.036 0.000 2.336 109 N HA 0.043 4.787 4.740 0.007 0.000 0.189 109 N C 0.231 175.730 175.510 -0.018 0.000 1.113 109 N CA 0.938 53.970 53.050 -0.030 0.000 0.858 109 N CB 1.156 39.621 38.487 -0.036 0.000 0.970 109 N HN 0.463 nan 8.380 nan 0.000 0.471 110 G N 1.220 109.998 108.800 -0.036 0.000 2.221 110 G HA2 -0.240 3.725 3.960 0.007 0.000 0.265 110 G HA3 -0.240 3.725 3.960 0.007 0.000 0.265 110 G C 0.591 175.450 174.900 -0.068 0.000 1.041 110 G CA 0.186 45.253 45.100 -0.055 0.000 0.807 110 G HN 0.378 nan 8.290 nan 0.000 0.502 111 L N -1.390 119.813 121.223 -0.033 0.000 2.781 111 L HA 0.325 4.669 4.340 0.007 0.000 0.245 111 L C 2.374 179.279 176.870 0.058 0.000 1.118 111 L CA -0.065 54.819 54.840 0.074 0.000 0.918 111 L CB -0.049 42.165 42.059 0.259 0.000 1.246 111 L HN 0.231 nan 8.230 nan 0.000 0.526 112 L N 1.630 122.827 121.223 -0.042 0.000 2.127 112 L HA -0.173 4.171 4.340 0.007 0.000 0.211 112 L C 2.779 179.662 176.870 0.021 0.000 1.089 112 L CA 1.836 56.677 54.840 0.002 0.000 0.757 112 L CB -0.470 41.544 42.059 -0.076 0.000 0.899 112 L HN 0.319 nan 8.230 nan 0.000 0.434 113 R N -2.067 118.293 120.500 -0.233 0.000 2.241 113 R HA -0.188 4.156 4.340 0.007 0.000 0.224 113 R C 1.562 177.760 176.300 -0.170 0.000 1.101 113 R CA 1.774 57.722 56.100 -0.253 0.000 0.995 113 R CB -0.989 29.089 30.300 -0.370 0.000 0.870 113 R HN 0.469 nan 8.270 nan 0.000 0.463 114 Y N -0.276 120.062 120.300 0.062 0.000 2.511 114 Y HA 0.200 4.754 4.550 0.007 0.000 0.279 114 Y C 0.111 175.862 175.900 -0.249 0.000 1.157 114 Y CA -0.749 57.280 58.100 -0.119 0.000 1.300 114 Y CB 0.271 38.589 38.460 -0.236 0.000 1.052 114 Y HN -0.096 nan 8.280 nan 0.000 0.529 115 F N 0.770 120.740 119.950 0.033 0.000 2.408 115 F HA 0.265 4.796 4.527 0.006 0.000 0.344 115 F C 1.141 176.905 175.800 -0.060 0.000 1.112 115 F CA -0.758 57.234 58.000 -0.013 0.000 1.096 115 F CB 1.235 40.244 39.000 0.015 0.000 1.129 115 F HN -0.191 nan 8.300 nan 0.000 0.486 116 K N 1.900 122.256 120.400 -0.073 0.000 2.296 116 K HA 0.225 4.550 4.320 0.007 0.000 0.200 116 K C 0.713 177.361 176.600 0.079 0.000 1.048 116 K CA 0.457 56.671 56.287 -0.122 0.000 0.966 116 K CB 0.210 32.474 32.500 -0.392 0.000 0.754 116 K HN 0.842 nan 8.250 nan 0.000 0.466 117 G N 0.556 109.497 108.800 0.235 0.000 2.547 117 G HA2 0.427 4.391 3.960 0.007 0.000 0.291 117 G HA3 0.427 4.391 3.960 0.007 0.000 0.291 117 G C -1.798 173.363 174.900 0.435 0.000 1.471 117 G CA -0.735 44.613 45.100 0.414 0.000 0.798 117 G HN -0.082 nan 8.290 nan 0.000 0.504 118 I N 0.434 121.056 120.570 0.087 0.000 2.499 118 I HA 0.540 4.715 4.170 0.007 0.000 0.288 118 I C -1.291 174.733 176.117 -0.155 0.000 1.048 118 I CA -0.763 60.579 61.300 0.070 0.000 1.062 118 I CB 1.478 39.463 38.000 -0.025 0.000 1.238 118 I HN 0.353 nan 8.210 nan 0.000 0.426 119 F N 2.914 123.014 119.950 0.250 0.000 2.532 119 F HA 0.551 5.082 4.527 0.007 0.000 0.321 119 F C 0.500 176.439 175.800 0.233 0.000 1.089 119 F CA -0.709 57.457 58.000 0.277 0.000 0.926 119 F CB 2.231 41.438 39.000 0.344 0.000 1.168 119 F HN 0.348 nan 8.300 nan 0.000 0.459 120 S N 0.948 116.900 115.700 0.420 0.000 2.513 120 S HA 0.663 5.137 4.470 0.007 0.000 0.299 120 S C 0.630 175.365 174.600 0.225 0.000 1.087 120 S CA -0.110 58.251 58.200 0.268 0.000 1.012 120 S CB 1.576 64.889 63.200 0.190 0.000 1.044 120 S HN 0.822 nan 8.310 nan 0.000 0.485 121 A N 3.396 126.320 122.820 0.174 0.000 2.024 121 A HA -0.077 4.247 4.320 0.007 0.000 0.220 121 A C 1.749 179.280 177.584 -0.089 0.000 1.164 121 A CA 1.756 53.826 52.037 0.056 0.000 0.643 121 A CB -0.743 18.346 19.000 0.149 0.000 0.806 121 A HN 0.953 nan 8.150 nan 0.000 0.451 122 E N 0.001 120.221 120.200 0.033 0.000 2.130 122 E HA -0.164 4.190 4.350 0.007 0.000 0.196 122 E C 2.105 178.578 176.600 -0.211 0.000 0.998 122 E CA 1.353 57.752 56.400 -0.001 0.000 0.806 122 E CB -0.209 29.625 29.700 0.223 0.000 0.738 122 E HN 0.623 nan 8.360 nan 0.000 0.459 123 S N 0.360 115.957 115.700 -0.171 0.000 2.442 123 S HA -0.121 4.353 4.470 0.007 0.000 0.236 123 S C 1.978 176.297 174.600 -0.468 0.000 1.007 123 S CA 1.282 59.309 58.200 -0.289 0.000 0.965 123 S CB 0.037 63.075 63.200 -0.270 0.000 0.773 123 S HN 0.316 nan 8.310 nan 0.000 0.504 124 V N -2.193 117.430 119.914 -0.486 0.000 3.427 124 V HA 0.423 4.547 4.120 0.007 0.000 0.305 124 V C 0.307 176.170 176.094 -0.385 0.000 1.412 124 V CA -0.426 61.622 62.300 -0.421 0.000 1.086 124 V CB -0.633 30.969 31.823 -0.368 0.000 0.964 124 V HN 0.304 nan 8.190 nan 0.000 0.439 125 K N 0.619 120.686 120.400 -0.555 0.000 3.069 125 K HA -0.208 4.116 4.320 0.007 0.000 0.267 125 K C -0.153 176.233 176.600 -0.357 0.000 1.082 125 K CA 1.350 57.172 56.287 -0.775 0.000 0.782 125 K CB -1.248 30.787 32.500 -0.774 0.000 1.230 125 K HN 0.867 nan 8.250 nan 0.000 0.488 126 E N -0.513 119.497 120.200 -0.316 0.000 2.343 126 E HA 0.327 4.681 4.350 0.007 0.000 0.278 126 E C -1.050 175.429 176.600 -0.202 0.000 0.910 126 E CA -0.751 55.555 56.400 -0.158 0.000 0.757 126 E CB 1.305 30.976 29.700 -0.047 0.000 1.218 126 E HN 0.068 nan 8.360 nan 0.000 0.435 127 Y N 1.050 121.472 120.300 0.203 0.000 2.432 127 Y HA 0.271 4.826 4.550 0.008 0.000 0.322 127 Y C 0.735 176.784 175.900 0.249 0.000 1.246 127 Y CA -0.753 57.490 58.100 0.239 0.000 1.268 127 Y CB 0.942 39.580 38.460 0.296 0.000 1.276 127 Y HN 0.187 nan 8.280 nan 0.000 0.499 128 K N 2.858 123.548 120.400 0.483 0.000 2.469 128 K HA 0.006 4.330 4.320 0.007 0.000 0.274 128 K C -2.066 174.918 176.600 0.639 0.000 0.983 128 K CA -1.041 55.529 56.287 0.473 0.000 0.974 128 K CB 0.087 32.921 32.500 0.557 0.000 0.913 128 K HN 0.364 nan 8.250 nan 0.000 0.493 129 P HA 0.002 nan 4.420 nan 0.000 0.243 129 P C -0.453 177.096 177.300 0.414 0.000 1.672 129 P CA -0.105 63.312 63.100 0.529 0.000 1.000 129 P CB 0.291 32.248 31.700 0.428 0.000 1.562 130 S N 2.851 118.714 115.700 0.272 0.000 2.546 130 S HA 0.063 4.538 4.470 0.007 0.000 0.290 130 S C -0.808 173.931 174.600 0.231 0.000 1.290 130 S CA -0.867 57.446 58.200 0.189 0.000 1.069 130 S CB 0.192 63.462 63.200 0.116 0.000 0.846 130 S HN 0.106 nan 8.310 nan 0.000 0.495 131 P HA -0.103 nan 4.420 nan 0.000 0.222 131 P C 0.853 178.269 177.300 0.194 0.000 1.147 131 P CA 1.071 64.335 63.100 0.272 0.000 0.790 131 P CB 0.097 31.889 31.700 0.153 0.000 0.780 132 K N -0.222 120.242 120.400 0.107 0.000 2.152 132 K HA -0.067 4.257 4.320 0.007 0.000 0.206 132 K C 2.054 178.695 176.600 0.068 0.000 1.048 132 K CA 1.113 57.440 56.287 0.065 0.000 0.933 132 K CB -0.574 31.931 32.500 0.008 0.000 0.721 132 K HN 0.067 nan 8.250 nan 0.000 0.447 133 V N 0.513 120.421 119.914 -0.011 0.000 2.270 133 V HA -0.255 3.869 4.120 0.007 0.000 0.245 133 V C 1.954 178.029 176.094 -0.031 0.000 1.043 133 V CA 1.714 63.960 62.300 -0.089 0.000 1.014 133 V CB -0.662 30.963 31.823 -0.331 0.000 0.645 133 V HN 0.223 nan 8.190 nan 0.000 0.447 134 Y N 0.553 120.943 120.300 0.149 0.000 2.200 134 Y HA -0.119 4.432 4.550 0.002 0.000 0.290 134 Y C 2.504 178.480 175.900 0.127 0.000 1.137 134 Y CA 1.260 59.434 58.100 0.124 0.000 1.163 134 Y CB -0.434 38.065 38.460 0.065 0.000 0.988 134 Y HN 0.137 nan 8.280 nan 0.000 0.518 135 K N -0.614 119.934 120.400 0.246 0.000 2.148 135 K HA -0.218 4.107 4.320 0.007 0.000 0.204 135 K C 1.913 178.575 176.600 0.104 0.000 1.050 135 K CA 1.602 57.974 56.287 0.142 0.000 0.942 135 K CB -0.432 32.136 32.500 0.114 0.000 0.724 135 K HN 0.389 nan 8.250 nan 0.000 0.446 136 Y N 0.686 120.995 120.300 0.016 0.000 2.242 136 Y HA -0.231 4.323 4.550 0.007 0.000 0.291 136 Y C 1.967 177.803 175.900 -0.107 0.000 1.137 136 Y CA 1.087 59.174 58.100 -0.021 0.000 1.181 136 Y CB -0.395 38.073 38.460 0.012 0.000 0.989 136 Y HN 0.011 nan 8.280 nan 0.000 0.527 137 F N 0.583 120.304 119.950 -0.382 0.000 2.069 137 F HA -0.235 4.295 4.527 0.004 0.000 0.298 137 F C 1.925 177.381 175.800 -0.574 0.000 1.113 137 F CA 1.976 59.542 58.000 -0.724 0.000 1.214 137 F CB -0.720 38.011 39.000 -0.449 0.000 0.978 137 F HN 0.077 nan 8.300 nan 0.000 0.474 138 L N -0.041 120.976 121.223 -0.344 0.000 2.046 138 L HA -0.230 4.115 4.340 0.007 0.000 0.208 138 L C 2.107 178.746 176.870 -0.386 0.000 1.077 138 L CA 1.524 56.153 54.840 -0.352 0.000 0.747 138 L CB -0.819 41.188 42.059 -0.085 0.000 0.896 138 L HN 0.131 nan 8.230 nan 0.000 0.432 139 D N -0.800 119.423 120.400 -0.295 0.000 2.183 139 D HA -0.107 4.538 4.640 0.007 0.000 0.203 139 D C 2.387 178.511 176.300 -0.293 0.000 0.969 139 D CA 0.956 54.823 54.000 -0.221 0.000 0.842 139 D CB 0.105 40.841 40.800 -0.107 0.000 0.957 139 D HN 0.127 nan 8.370 nan 0.000 0.484 140 S N 0.473 115.881 115.700 -0.487 0.000 2.383 140 S HA -0.070 4.404 4.470 0.007 0.000 0.227 140 S C 1.936 176.306 174.600 -0.383 0.000 1.026 140 S CA 0.575 58.510 58.200 -0.441 0.000 0.981 140 S CB -0.007 62.805 63.200 -0.647 0.000 0.818 140 S HN 0.447 nan 8.310 nan 0.000 0.472 141 I N -2.051 118.159 120.570 -0.600 0.000 3.941 141 I HA 0.514 4.688 4.170 0.007 0.000 0.335 141 I C 1.015 176.954 176.117 -0.298 0.000 1.402 141 I CA 0.041 61.065 61.300 -0.460 0.000 1.112 141 I CB -0.273 37.293 38.000 -0.724 0.000 1.043 141 I HN 0.186 nan 8.210 nan 0.000 0.395 142 G N 1.634 110.275 108.800 -0.264 0.000 2.249 142 G HA2 -0.216 3.748 3.960 0.007 0.000 0.273 142 G HA3 -0.216 3.748 3.960 0.007 0.000 0.273 142 G C 0.386 175.197 174.900 -0.147 0.000 1.036 142 G CA 0.308 45.310 45.100 -0.163 0.000 0.824 142 G HN 0.936 nan 8.290 nan 0.000 0.504 143 A N -0.755 121.938 122.820 -0.211 0.000 2.301 143 A HA 0.955 5.280 4.320 0.007 0.000 0.287 143 A C 1.130 178.650 177.584 -0.106 0.000 1.274 143 A CA 0.781 52.729 52.037 -0.148 0.000 0.865 143 A CB 0.688 19.575 19.000 -0.189 0.000 1.324 143 A HN 1.173 nan 8.150 nan 0.000 0.508 144 K N -1.910 118.450 120.400 -0.067 0.000 3.130 144 K HA 0.141 4.465 4.320 0.007 0.000 0.201 144 K C 0.141 176.703 176.600 -0.064 0.000 1.981 144 K CA -0.144 56.108 56.287 -0.058 0.000 1.473 144 K CB 0.041 32.514 32.500 -0.045 0.000 2.283 144 K HN 0.437 nan 8.250 nan 0.000 0.609 145 E N 2.460 122.631 120.200 -0.049 0.000 2.001 145 E HA 0.486 4.840 4.350 0.007 0.000 0.279 145 E C -1.401 175.180 176.600 -0.031 0.000 1.045 145 E CA -0.170 56.184 56.400 -0.077 0.000 0.833 145 E CB 1.079 30.776 29.700 -0.006 0.000 1.077 145 E HN 0.400 nan 8.360 nan 0.000 0.397 146 A N 4.498 127.252 122.820 -0.110 0.000 2.574 146 A HA 0.638 4.962 4.320 0.007 0.000 0.297 146 A C -1.649 175.858 177.584 -0.128 0.000 1.062 146 A CA -0.727 51.349 52.037 0.064 0.000 0.686 146 A CB 0.865 19.995 19.000 0.215 0.000 1.285 146 A HN 0.448 nan 8.150 nan 0.000 0.403 147 F N 1.451 121.408 119.950 0.012 0.000 2.469 147 F HA 0.480 5.012 4.527 0.009 0.000 0.332 147 F C 0.271 175.972 175.800 -0.165 0.000 1.103 147 F CA -0.852 57.090 58.000 -0.097 0.000 0.979 147 F CB 1.868 40.773 39.000 -0.159 0.000 1.137 147 F HN 0.436 nan 8.300 nan 0.000 0.463 148 L N 5.095 126.300 121.223 -0.031 0.000 2.281 148 L HA 0.447 4.792 4.340 0.007 0.000 0.285 148 L C -0.928 175.851 176.870 -0.151 0.000 1.074 148 L CA -0.360 54.417 54.840 -0.106 0.000 0.817 148 L CB 0.909 42.921 42.059 -0.078 0.000 1.168 148 L HN 0.328 nan 8.230 nan 0.000 0.434 149 V N 5.190 124.929 119.914 -0.291 0.000 2.350 149 V HA 0.466 4.590 4.120 0.007 0.000 0.276 149 V C 0.213 176.222 176.094 -0.142 0.000 1.028 149 V CA -0.188 61.891 62.300 -0.367 0.000 0.860 149 V CB 1.255 32.523 31.823 -0.925 0.000 0.990 149 V HN 0.892 nan 8.190 nan 0.000 0.453 150 S N 2.864 118.547 115.700 -0.028 0.000 2.537 150 S HA 0.430 4.904 4.470 0.007 0.000 0.270 150 S C 0.516 175.201 174.600 0.143 0.000 1.142 150 S CA -0.387 57.861 58.200 0.079 0.000 0.870 150 S CB 2.345 65.572 63.200 0.044 0.000 1.112 150 S HN 0.587 nan 8.310 nan 0.000 0.466 151 S N 2.186 117.975 115.700 0.147 0.000 2.556 151 S HA 0.238 4.712 4.470 0.007 0.000 0.216 151 S C 0.122 174.912 174.600 0.316 0.000 0.970 151 S CA -0.235 58.041 58.200 0.126 0.000 0.912 151 S CB -0.184 63.042 63.200 0.044 0.000 0.790 151 S HN 0.626 nan 8.310 nan 0.000 0.504 152 N N 1.784 120.618 118.700 0.223 0.000 2.439 152 N HA 0.357 5.101 4.740 0.007 0.000 0.249 152 N C 0.880 176.404 175.510 0.024 0.000 1.003 152 N CA -0.006 53.130 53.050 0.143 0.000 0.942 152 N CB 1.558 40.023 38.487 -0.037 0.000 1.115 152 N HN 0.160 nan 8.380 nan 0.000 0.505 153 A N 3.085 125.967 122.820 0.103 0.000 1.917 153 A HA -0.241 4.083 4.320 0.007 0.000 0.219 153 A C 1.726 179.269 177.584 -0.068 0.000 1.182 153 A CA 1.572 53.543 52.037 -0.111 0.000 0.633 153 A CB -0.883 18.072 19.000 -0.075 0.000 0.819 153 A HN 0.752 nan 8.150 nan 0.000 0.448 154 F N 0.117 120.107 119.950 0.066 0.000 2.269 154 F HA -0.064 4.466 4.527 0.004 0.000 0.301 154 F C 1.514 177.368 175.800 0.090 0.000 1.082 154 F CA 1.407 59.437 58.000 0.050 0.000 1.360 154 F CB -0.619 38.437 39.000 0.094 0.000 1.041 154 F HN 0.224 nan 8.300 nan 0.000 0.512 155 D N 0.986 120.917 120.400 -0.783 0.000 2.137 155 D HA -0.112 4.532 4.640 0.007 0.000 0.202 155 D C 2.268 178.450 176.300 -0.197 0.000 0.970 155 D CA 1.222 54.956 54.000 -0.443 0.000 0.837 155 D CB -0.227 40.258 40.800 -0.525 0.000 0.981 155 D HN 0.168 nan 8.370 nan 0.000 0.475 156 V N 1.157 120.954 119.914 -0.195 0.000 2.287 156 V HA -0.235 3.889 4.120 0.007 0.000 0.248 156 V C 2.440 178.408 176.094 -0.211 0.000 1.053 156 V CA 1.099 63.294 62.300 -0.176 0.000 1.027 156 V CB -0.353 31.369 31.823 -0.169 0.000 0.646 156 V HN 0.299 nan 8.190 nan 0.000 0.447 157 I N 0.903 121.365 120.570 -0.180 0.000 2.315 157 I HA -0.096 4.078 4.170 0.007 0.000 0.248 157 I C 2.621 178.635 176.117 -0.171 0.000 1.117 157 I CA 1.753 62.961 61.300 -0.153 0.000 1.404 157 I CB -1.996 35.943 38.000 -0.101 0.000 1.071 157 I HN 0.369 nan 8.210 nan 0.000 0.419 158 G N 0.873 109.580 108.800 -0.155 0.000 2.446 158 G HA2 -0.219 3.745 3.960 0.007 0.000 0.217 158 G HA3 -0.219 3.745 3.960 0.007 0.000 0.217 158 G C 1.873 176.336 174.900 -0.729 0.000 1.168 158 G CA 1.065 46.053 45.100 -0.188 0.000 0.771 158 G HN 0.475 nan 8.290 nan 0.000 0.551 159 A N 0.922 123.145 122.820 -0.994 0.000 1.877 159 A HA -0.046 4.278 4.320 0.007 0.000 0.216 159 A C 2.227 179.508 177.584 -0.504 0.000 1.186 159 A CA 2.466 53.870 52.037 -1.056 0.000 0.620 159 A CB -0.470 18.165 19.000 -0.609 0.000 0.822 159 A HN 0.363 nan 8.150 nan 0.000 0.443 160 K N 0.750 120.948 120.400 -0.337 0.000 2.044 160 K HA -0.155 4.170 4.320 0.007 0.000 0.210 160 K C 1.659 178.156 176.600 -0.172 0.000 1.049 160 K CA 2.123 58.282 56.287 -0.213 0.000 0.927 160 K CB -0.490 31.909 32.500 -0.169 0.000 0.713 160 K HN 0.510 nan 8.250 nan 0.000 0.443 161 N N -0.127 118.472 118.700 -0.169 0.000 2.381 161 N HA -0.083 4.661 4.740 0.007 0.000 0.182 161 N C 0.886 176.349 175.510 -0.078 0.000 1.025 161 N CA 1.169 54.158 53.050 -0.101 0.000 0.888 161 N CB -0.009 38.437 38.487 -0.069 0.000 0.965 161 N HN 0.337 nan 8.380 nan 0.000 0.438 162 A N -0.040 122.711 122.820 -0.116 0.000 2.307 162 A HA 0.411 4.735 4.320 0.007 0.000 0.218 162 A C 1.363 178.919 177.584 -0.046 0.000 1.228 162 A CA 0.546 52.562 52.037 -0.034 0.000 0.857 162 A CB -0.189 18.849 19.000 0.062 0.000 0.897 162 A HN 0.262 nan 8.150 nan 0.000 0.495 163 G N -1.201 107.546 108.800 -0.088 0.000 2.136 163 G HA2 -0.267 3.697 3.960 0.007 0.000 0.242 163 G HA3 -0.267 3.697 3.960 0.007 0.000 0.242 163 G C 0.094 174.931 174.900 -0.104 0.000 0.989 163 G CA 0.515 45.566 45.100 -0.082 0.000 0.682 163 G HN 0.563 nan 8.290 nan 0.000 0.522 164 M N 0.762 120.277 119.600 -0.141 0.000 2.318 164 M HA 0.588 5.072 4.480 0.007 0.000 0.347 164 M C 0.829 176.997 176.300 -0.221 0.000 1.175 164 M CA -0.932 54.272 55.300 -0.160 0.000 1.075 164 M CB 0.631 33.149 32.600 -0.138 0.000 1.614 164 M HN 0.090 nan 8.290 nan 0.000 0.456 165 R N 1.695 122.009 120.500 -0.311 0.000 2.679 165 R HA 0.356 4.700 4.340 0.007 0.000 0.269 165 R C -0.582 175.589 176.300 -0.215 0.000 1.076 165 R CA -0.082 55.797 56.100 -0.368 0.000 1.160 165 R CB 0.683 30.460 30.300 -0.871 0.000 1.054 165 R HN 0.814 nan 8.270 nan 0.000 0.507 166 S N 0.503 116.147 115.700 -0.093 0.000 2.541 166 S HA 0.619 5.093 4.470 0.007 0.000 0.280 166 S C -0.247 174.334 174.600 -0.032 0.000 1.112 166 S CA -0.935 57.230 58.200 -0.058 0.000 0.925 166 S CB 1.389 64.520 63.200 -0.115 0.000 1.067 166 S HN 0.453 nan 8.310 nan 0.000 0.479 167 I N 3.225 123.739 120.570 -0.092 0.000 2.411 167 I HA 0.380 4.554 4.170 0.007 0.000 0.284 167 I C -1.147 174.915 176.117 -0.091 0.000 1.012 167 I CA -0.608 60.561 61.300 -0.218 0.000 1.119 167 I CB 1.348 39.085 38.000 -0.438 0.000 1.261 167 I HN 0.681 nan 8.210 nan 0.000 0.448 168 F N 8.095 127.915 119.950 -0.216 0.000 2.424 168 F HA 0.394 4.926 4.527 0.008 0.000 0.356 168 F C -0.201 175.517 175.800 -0.137 0.000 1.110 168 F CA -0.731 57.180 58.000 -0.149 0.000 1.161 168 F CB 0.985 39.913 39.000 -0.120 0.000 1.115 168 F HN 0.062 nan 8.300 nan 0.000 0.507 169 V N 6.781 126.427 119.914 -0.447 0.000 2.304 169 V HA 0.093 4.217 4.120 0.007 0.000 0.262 169 V C 0.262 175.874 176.094 -0.804 0.000 1.061 169 V CA -0.705 61.322 62.300 -0.454 0.000 0.872 169 V CB 0.329 32.083 31.823 -0.115 0.000 1.077 169 V HN 0.668 nan 8.190 nan 0.000 0.480 170 N N 4.633 122.802 118.700 -0.884 0.000 3.050 170 N HA 0.121 4.865 4.740 0.007 0.000 0.289 170 N C 1.345 176.617 175.510 -0.397 0.000 1.209 170 N CA 0.108 52.639 53.050 -0.864 0.000 1.154 170 N CB 0.032 38.202 38.487 -0.528 0.000 1.444 170 N HN 0.481 nan 8.380 nan 0.000 0.529 171 R N 0.757 121.049 120.500 -0.347 0.000 2.189 171 R HA 0.036 4.380 4.340 0.007 0.000 0.218 171 R C 0.668 176.888 176.300 -0.133 0.000 1.074 171 R CA 0.896 56.838 56.100 -0.263 0.000 0.991 171 R CB 0.304 30.384 30.300 -0.367 0.000 0.883 171 R HN 0.324 nan 8.270 nan 0.000 0.457 172 K N 0.226 120.585 120.400 -0.068 0.000 2.397 172 K HA 0.137 4.461 4.320 0.007 0.000 0.202 172 K C -0.440 176.168 176.600 0.014 0.000 1.022 172 K CA -0.080 56.211 56.287 0.006 0.000 1.141 172 K CB 0.308 32.844 32.500 0.061 0.000 0.857 172 K HN 0.194 nan 8.250 nan 0.000 0.514 173 N N 1.756 120.445 118.700 -0.019 0.000 2.735 173 N HA -0.168 4.577 4.740 0.007 0.000 0.248 173 N C -0.407 175.125 175.510 0.036 0.000 1.083 173 N CA 0.665 53.713 53.050 -0.004 0.000 0.703 173 N CB -1.315 37.169 38.487 -0.005 0.000 1.005 173 N HN 0.375 nan 8.380 nan 0.000 0.550 174 T N -1.483 113.118 114.554 0.077 0.000 2.900 174 T HA 0.363 4.717 4.350 0.007 0.000 0.307 174 T C 1.342 176.094 174.700 0.088 0.000 1.065 174 T CA -0.097 62.065 62.100 0.103 0.000 1.105 174 T CB 0.901 69.870 68.868 0.169 0.000 0.979 174 T HN 0.386 nan 8.240 nan 0.000 0.544 175 I N -1.172 119.437 120.570 0.064 0.000 4.154 175 I HA 0.427 4.602 4.170 0.007 0.000 0.334 175 I C -0.549 175.592 176.117 0.040 0.000 1.371 175 I CA -0.722 60.608 61.300 0.049 0.000 1.110 175 I CB 0.551 38.571 38.000 0.033 0.000 1.085 175 I HN 0.297 nan 8.210 nan 0.000 0.398 176 V N 2.687 122.626 119.914 0.041 0.000 2.427 176 V HA 0.318 4.443 4.120 0.007 0.000 0.286 176 V C -0.208 175.891 176.094 0.007 0.000 1.034 176 V CA -0.541 61.772 62.300 0.021 0.000 0.893 176 V CB 1.227 33.060 31.823 0.016 0.000 0.982 176 V HN 0.132 nan 8.190 nan 0.000 0.452 177 D N 5.155 125.546 120.400 -0.014 0.000 2.472 177 D HA 0.154 4.799 4.640 0.007 0.000 0.237 177 D C -2.040 174.207 176.300 -0.089 0.000 1.141 177 D CA -0.468 53.498 54.000 -0.056 0.000 0.875 177 D CB 0.738 41.507 40.800 -0.052 0.000 1.192 177 D HN 0.360 nan 8.370 nan 0.000 0.450 178 P HA 0.109 nan 4.420 nan 0.000 0.271 178 P C 0.109 177.344 177.300 -0.108 0.000 1.233 178 P CA -0.246 62.755 63.100 -0.165 0.000 0.789 178 P CB 0.582 32.110 31.700 -0.287 0.000 0.951 179 I N 0.647 121.171 120.570 -0.077 0.000 2.588 179 I HA 0.250 4.424 4.170 0.007 0.000 0.283 179 I C 1.509 177.583 176.117 -0.072 0.000 1.119 179 I CA 1.099 62.363 61.300 -0.060 0.000 1.419 179 I CB -0.019 37.956 38.000 -0.042 0.000 1.394 179 I HN 0.739 nan 8.210 nan 0.000 0.562 180 G N 3.585 112.345 108.800 -0.066 0.000 2.184 180 G HA2 0.058 4.022 3.960 0.007 0.000 0.206 180 G HA3 0.058 4.022 3.960 0.007 0.000 0.206 180 G C 0.351 175.205 174.900 -0.078 0.000 0.995 180 G CA -0.256 44.802 45.100 -0.070 0.000 0.651 180 G HN 1.472 nan 8.290 nan 0.000 0.511 181 G N -1.041 107.709 108.800 -0.083 0.000 2.355 181 G HA2 0.393 4.358 3.960 0.007 0.000 0.619 181 G HA3 0.393 4.358 3.960 0.007 0.000 0.619 181 G C -0.733 174.106 174.900 -0.101 0.000 1.337 181 G CA 0.127 45.178 45.100 -0.081 0.000 0.993 181 G HN 0.792 nan 8.290 nan 0.000 0.599 182 K N 0.800 121.150 120.400 -0.084 0.000 2.201 182 K HA 0.566 4.890 4.320 0.007 0.000 0.278 182 K C -1.986 174.558 176.600 -0.094 0.000 1.027 182 K CA -1.524 54.712 56.287 -0.085 0.000 0.909 182 K CB 0.871 33.340 32.500 -0.052 0.000 1.062 182 K HN 0.278 nan 8.250 nan 0.000 0.465 183 P HA 0.009 nan 4.420 nan 0.000 0.270 183 P C -0.125 177.132 177.300 -0.071 0.000 1.223 183 P CA -0.248 62.794 63.100 -0.097 0.000 0.785 183 P CB 0.574 32.236 31.700 -0.064 0.000 0.923 184 D N -0.461 119.897 120.400 -0.070 0.000 2.144 184 D HA -0.030 4.614 4.640 0.007 0.000 0.200 184 D C 0.328 176.570 176.300 -0.097 0.000 0.978 184 D CA 1.496 55.468 54.000 -0.047 0.000 0.833 184 D CB 0.242 41.043 40.800 0.001 0.000 0.961 184 D HN 0.075 nan 8.370 nan 0.000 0.470 185 V N 1.105 120.900 119.914 -0.198 0.000 2.760 185 V HA 0.389 4.514 4.120 0.007 0.000 0.309 185 V C -0.342 175.585 176.094 -0.278 0.000 1.077 185 V CA -0.744 61.323 62.300 -0.389 0.000 0.910 185 V CB 2.844 34.089 31.823 -0.964 0.000 1.008 185 V HN -0.116 nan 8.190 nan 0.000 0.424 186 I N 4.694 125.129 120.570 -0.225 0.000 2.436 186 I HA 0.743 4.917 4.170 0.007 0.000 0.289 186 I C -0.511 175.487 176.117 -0.199 0.000 1.010 186 I CA -0.908 60.316 61.300 -0.126 0.000 1.098 186 I CB 2.016 40.027 38.000 0.018 0.000 1.266 186 I HN 0.543 nan 8.210 nan 0.000 0.434 187 V N 2.023 121.797 119.914 -0.232 0.000 3.102 187 V HA 0.569 4.693 4.120 0.007 0.000 0.312 187 V C -0.103 175.872 176.094 -0.198 0.000 1.135 187 V CA -0.715 61.469 62.300 -0.193 0.000 1.022 187 V CB 2.073 33.778 31.823 -0.196 0.000 1.056 187 V HN 0.646 nan 8.190 nan 0.000 0.436 188 N N 1.366 119.980 118.700 -0.142 0.000 2.415 188 N HA 0.136 4.880 4.740 0.007 0.000 0.176 188 N C -0.096 175.332 175.510 -0.137 0.000 1.042 188 N CA 1.270 54.230 53.050 -0.151 0.000 0.902 188 N CB -0.038 38.387 38.487 -0.104 0.000 0.986 188 N HN 1.046 nan 8.380 nan 0.000 0.447 189 D N -2.486 117.874 120.400 -0.067 0.000 2.865 189 D HA 0.115 4.759 4.640 0.007 0.000 0.343 189 D C -0.109 176.310 176.300 0.197 0.000 1.372 189 D CA -0.658 53.359 54.000 0.029 0.000 0.862 189 D CB -0.170 40.606 40.800 -0.041 0.000 1.425 189 D HN -0.287 nan 8.370 nan 0.000 0.501 190 F N 0.004 119.912 119.950 -0.069 0.000 2.456 190 F HA 0.217 4.748 4.527 0.007 0.000 0.298 190 F C 2.321 178.036 175.800 -0.142 0.000 1.104 190 F CA 0.638 58.631 58.000 -0.011 0.000 1.435 190 F CB -0.441 38.609 39.000 0.083 0.000 1.078 190 F HN 0.439 nan 8.300 nan 0.000 0.546 191 K N 0.800 121.091 120.400 -0.180 0.000 2.025 191 K HA -0.169 4.155 4.320 0.007 0.000 0.207 191 K C 1.876 178.324 176.600 -0.253 0.000 1.049 191 K CA 1.642 57.518 56.287 -0.684 0.000 0.933 191 K CB -0.120 31.993 32.500 -0.645 0.000 0.714 191 K HN 0.202 nan 8.250 nan 0.000 0.438 192 E N 0.600 120.727 120.200 -0.122 0.000 2.110 192 E HA -0.214 4.141 4.350 0.007 0.000 0.193 192 E C 2.009 178.603 176.600 -0.010 0.000 0.988 192 E CA 1.006 57.371 56.400 -0.058 0.000 0.804 192 E CB -0.121 29.546 29.700 -0.055 0.000 0.745 192 E HN 0.207 nan 8.360 nan 0.000 0.458 193 L N 0.608 121.821 121.223 -0.017 0.000 1.989 193 L HA -0.241 4.103 4.340 0.007 0.000 0.211 193 L C 2.242 179.175 176.870 0.104 0.000 1.071 193 L CA 1.858 56.691 54.840 -0.011 0.000 0.749 193 L CB -0.874 41.111 42.059 -0.124 0.000 0.890 193 L HN 0.183 nan 8.230 nan 0.000 0.431 194 Y N 0.377 120.656 120.300 -0.035 0.000 2.128 194 Y HA -0.314 4.240 4.550 0.007 0.000 0.284 194 Y C 2.394 178.297 175.900 0.005 0.000 1.154 194 Y CA 2.188 60.287 58.100 -0.001 0.000 1.149 194 Y CB -0.097 38.363 38.460 0.000 0.000 0.976 194 Y HN 0.386 nan 8.280 nan 0.000 0.505 195 E N -0.679 119.376 120.200 -0.242 0.000 2.110 195 E HA -0.265 4.089 4.350 0.007 0.000 0.193 195 E C 1.727 178.223 176.600 -0.173 0.000 0.988 195 E CA 1.328 57.548 56.400 -0.300 0.000 0.804 195 E CB -0.515 29.099 29.700 -0.144 0.000 0.745 195 E HN 0.730 nan 8.360 nan 0.000 0.458 196 W N 1.403 122.581 121.300 -0.205 0.000 2.355 196 W HA -0.150 4.514 4.660 0.008 0.000 0.309 196 W C 1.742 178.169 176.519 -0.154 0.000 1.206 196 W CA 1.410 58.653 57.345 -0.170 0.000 1.284 196 W CB -0.170 29.175 29.460 -0.191 0.000 1.145 196 W HN -0.071 nan 8.180 nan 0.000 0.502 197 I N 0.463 120.995 120.570 -0.064 0.000 2.208 197 I HA -0.365 3.809 4.170 0.007 0.000 0.245 197 I C 2.466 178.400 176.117 -0.305 0.000 1.097 197 I CA 1.407 62.573 61.300 -0.223 0.000 1.363 197 I CB -0.872 37.141 38.000 0.021 0.000 1.051 197 I HN 0.024 nan 8.210 nan 0.000 0.413 198 L N 0.215 121.242 121.223 -0.327 0.000 2.079 198 L HA -0.221 4.123 4.340 0.007 0.000 0.210 198 L C 2.701 179.403 176.870 -0.279 0.000 1.081 198 L CA 1.490 56.146 54.840 -0.308 0.000 0.752 198 L CB -0.504 41.313 42.059 -0.403 0.000 0.896 198 L HN 0.214 nan 8.230 nan 0.000 0.433 199 R N -1.881 118.420 120.500 -0.331 0.000 2.193 199 R HA -0.133 4.211 4.340 0.007 0.000 0.213 199 R C 1.969 178.060 176.300 -0.348 0.000 1.055 199 R CA 0.882 56.800 56.100 -0.303 0.000 0.995 199 R CB -0.046 30.083 30.300 -0.285 0.000 0.893 199 R HN 0.318 nan 8.270 nan 0.000 0.459 200 Y N 1.385 121.279 120.300 -0.676 0.000 2.301 200 Y HA 0.121 4.675 4.550 0.007 0.000 0.295 200 Y C 1.129 176.791 175.900 -0.396 0.000 1.126 200 Y CA 0.484 58.163 58.100 -0.702 0.000 1.154 200 Y CB 0.105 37.743 38.460 -1.369 0.000 1.075 200 Y HN -0.255 nan 8.280 nan 0.000 0.534 201 K N 0.000 120.221 120.400 -0.298 0.000 2.780 201 K HA 0.000 4.324 4.320 0.007 0.000 0.191 201 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 201 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543