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 1adv_1_B DATA FIRST_RESID 180 DATA SEQUENCE AWEKGMEAAR ALMDKYHVDN DLKANFKLLP DQVEALAAVC KTWLNEEHRG DATA SEQUENCE LQLTFTSNKT FVTMMGRFLQ AYLQSFAEVT YKHHEPTGCA LWLHRCAEIE DATA SEQUENCE GELKCLHGSI MINXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDARCC VHDAXXXXXX FSGKSCGMFF SEGAKAQVAF KQIKAFMQAL DATA SEQUENCE YPNAQTGHGH LLMPLRCECN SXXXXXPFLG RQLPKLTPFA LSNAEDLDAD DATA SEQUENCE LISDKSVLAS VHHPALIVFQ CCNPXXXXXX XXXXXPNCDF KISAPDLLNA DATA SEQUENCE LVMVRSLWSE NFTELPRMVV PEFKWSTKHQ YRNVSLPVAH SDARQNPFDF 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 180 A HA 0.000 nan 4.320 nan 0.000 0.244 180 A C 0.000 177.634 177.584 0.083 0.000 1.274 180 A CA 0.000 52.047 52.037 0.017 0.000 0.836 180 A CB 0.000 19.020 19.000 0.032 0.000 0.831 181 W N 0.595 121.871 121.300 -0.039 0.000 2.321 181 W HA -0.166 4.496 4.660 0.002 0.000 0.306 181 W C 1.748 178.283 176.519 0.026 0.000 1.217 181 W CA 2.594 59.936 57.345 -0.005 0.000 1.257 181 W CB 0.261 29.716 29.460 -0.008 0.000 1.145 181 W HN 0.796 nan 8.180 nan 0.000 0.509 182 E N 0.215 120.461 120.200 0.075 0.000 2.058 182 E HA -0.258 4.094 4.350 0.003 0.000 0.194 182 E C 1.981 178.528 176.600 -0.088 0.000 0.997 182 E CA 1.601 57.961 56.400 -0.066 0.000 0.801 182 E CB -0.730 28.996 29.700 0.043 0.000 0.746 182 E HN 0.390 nan 8.360 nan 0.000 0.450 183 K N 0.185 120.558 120.400 -0.045 0.000 1.978 183 K HA -0.140 4.182 4.320 0.003 0.000 0.214 183 K C 2.229 178.883 176.600 0.090 0.000 1.049 183 K CA 1.683 57.956 56.287 -0.023 0.000 0.939 183 K CB -0.506 31.886 32.500 -0.180 0.000 0.721 183 K HN 0.169 nan 8.250 nan 0.000 0.441 184 G N 0.905 109.751 108.800 0.077 0.000 2.448 184 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 184 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 184 G C 1.360 176.335 174.900 0.126 0.000 1.127 184 G CA 0.899 46.156 45.100 0.261 0.000 0.766 184 G HN 0.311 nan 8.290 nan 0.000 0.552 185 M N 0.351 119.881 119.600 -0.116 0.000 2.175 185 M HA 0.104 4.586 4.480 0.003 0.000 0.264 185 M C 2.234 178.510 176.300 -0.040 0.000 1.063 185 M CA 1.356 56.519 55.300 -0.228 0.000 1.119 185 M CB -0.137 32.027 32.600 -0.726 0.000 1.377 185 M HN 0.270 nan 8.290 nan 0.000 0.415 186 E N -0.742 119.458 120.200 0.001 0.000 2.112 186 E HA -0.047 4.305 4.350 0.003 0.000 0.190 186 E C 1.950 178.631 176.600 0.134 0.000 0.979 186 E CA 0.899 57.336 56.400 0.061 0.000 0.814 186 E CB -0.167 29.574 29.700 0.068 0.000 0.762 186 E HN 0.610 nan 8.360 nan 0.000 0.460 187 A N 1.430 124.377 122.820 0.212 0.000 1.972 187 A HA -0.086 4.236 4.320 0.003 0.000 0.219 187 A C 2.301 179.992 177.584 0.178 0.000 1.169 187 A CA 1.605 53.793 52.037 0.251 0.000 0.635 187 A CB -0.363 18.686 19.000 0.081 0.000 0.810 187 A HN 0.277 nan 8.150 nan 0.000 0.446 188 A N -0.111 122.806 122.820 0.161 0.000 1.872 188 A HA -0.064 4.257 4.320 0.003 0.000 0.214 188 A C 2.183 179.797 177.584 0.050 0.000 1.187 188 A CA 1.200 53.304 52.037 0.111 0.000 0.614 188 A CB -0.416 18.698 19.000 0.190 0.000 0.826 188 A HN 0.500 nan 8.150 nan 0.000 0.442 189 R N -0.241 120.302 120.500 0.073 0.000 2.193 189 R HA -0.041 4.301 4.340 0.003 0.000 0.229 189 R C 2.287 178.603 176.300 0.028 0.000 1.110 189 R CA 0.916 57.044 56.100 0.048 0.000 0.988 189 R CB -0.380 29.954 30.300 0.056 0.000 0.871 189 R HN 0.531 nan 8.270 nan 0.000 0.458 190 A N 1.005 123.846 122.820 0.034 0.000 1.855 190 A HA -0.116 4.206 4.320 0.003 0.000 0.215 190 A C 1.920 179.490 177.584 -0.023 0.000 1.191 190 A CA 0.956 52.991 52.037 -0.004 0.000 0.613 190 A CB -0.301 18.698 19.000 -0.001 0.000 0.829 190 A HN 0.092 nan 8.150 nan 0.000 0.442 191 L N -0.525 120.710 121.223 0.020 0.000 2.141 191 L HA -0.057 4.285 4.340 0.003 0.000 0.209 191 L C 2.588 179.529 176.870 0.119 0.000 1.094 191 L CA 1.541 56.431 54.840 0.084 0.000 0.763 191 L CB -0.823 41.295 42.059 0.098 0.000 0.908 191 L HN 0.412 nan 8.230 nan 0.000 0.437 192 M N -1.635 117.988 119.600 0.037 0.000 2.193 192 M HA -0.143 4.338 4.480 0.003 0.000 0.265 192 M C 1.768 178.086 176.300 0.030 0.000 1.071 192 M CA 1.229 56.542 55.300 0.022 0.000 1.140 192 M CB -0.420 32.162 32.600 -0.030 0.000 1.369 192 M HN 0.169 nan 8.290 nan 0.000 0.423 193 D N 0.768 121.175 120.400 0.011 0.000 2.084 193 D HA -0.167 4.474 4.640 0.003 0.000 0.194 193 D C 1.820 178.108 176.300 -0.019 0.000 0.990 193 D CA 1.325 55.330 54.000 0.010 0.000 0.826 193 D CB -0.251 40.546 40.800 -0.004 0.000 0.971 193 D HN 0.288 nan 8.370 nan 0.000 0.453 194 K N 0.174 120.508 120.400 -0.110 0.000 2.015 194 K HA -0.218 4.104 4.320 0.003 0.000 0.216 194 K C 1.506 177.887 176.600 -0.365 0.000 1.052 194 K CA 1.495 57.610 56.287 -0.288 0.000 0.937 194 K CB -0.307 31.890 32.500 -0.505 0.000 0.719 194 K HN 0.170 nan 8.250 nan 0.000 0.446 195 Y N 1.670 121.893 120.300 -0.128 0.000 2.496 195 Y HA 0.070 4.622 4.550 0.003 0.000 0.313 195 Y C -0.456 175.010 175.900 -0.724 0.000 1.184 195 Y CA 0.309 58.183 58.100 -0.377 0.000 1.275 195 Y CB -0.989 37.363 38.460 -0.180 0.000 1.103 195 Y HN 0.260 nan 8.280 nan 0.000 0.513 196 H N -1.579 117.545 119.070 0.089 0.000 2.387 196 H HA -0.145 4.413 4.556 0.003 0.000 0.315 196 H C -0.491 174.881 175.328 0.073 0.000 0.955 196 H CA 0.063 56.149 56.048 0.062 0.000 1.046 196 H CB -1.886 27.901 29.762 0.041 0.000 1.615 196 H HN 0.132 nan 8.280 nan 0.000 0.346 197 V N 1.831 121.797 119.914 0.088 0.000 2.834 197 V HA 0.007 4.129 4.120 0.003 0.000 0.301 197 V C 1.201 177.345 176.094 0.083 0.000 1.066 197 V CA -0.342 61.999 62.300 0.069 0.000 1.052 197 V CB 1.312 33.151 31.823 0.026 0.000 1.021 197 V HN 0.555 nan 8.190 nan 0.000 0.480 198 D N 3.047 123.492 120.400 0.075 0.000 2.531 198 D HA -0.070 4.571 4.640 0.003 0.000 0.239 198 D C 1.156 177.492 176.300 0.061 0.000 1.144 198 D CA 0.327 54.368 54.000 0.068 0.000 0.869 198 D CB 0.393 41.229 40.800 0.059 0.000 1.160 198 D HN 0.504 nan 8.370 nan 0.000 0.484 199 N N 2.465 121.200 118.700 0.059 0.000 2.322 199 N HA -0.198 4.543 4.740 0.003 0.000 0.189 199 N C 1.270 176.815 175.510 0.058 0.000 1.012 199 N CA 0.890 53.974 53.050 0.056 0.000 0.880 199 N CB 0.102 38.618 38.487 0.048 0.000 0.967 199 N HN 0.601 nan 8.380 nan 0.000 0.439 200 D N 0.158 120.591 120.400 0.055 0.000 2.097 200 D HA -0.173 4.468 4.640 0.003 0.000 0.197 200 D C 2.115 178.457 176.300 0.070 0.000 0.984 200 D CA 0.745 54.779 54.000 0.057 0.000 0.826 200 D CB -0.573 40.256 40.800 0.049 0.000 0.973 200 D HN 0.297 nan 8.370 nan 0.000 0.460 201 L N 0.338 121.603 121.223 0.071 0.000 2.056 201 L HA -0.100 4.241 4.340 0.003 0.000 0.207 201 L C 2.994 179.932 176.870 0.113 0.000 1.078 201 L CA 0.902 55.793 54.840 0.086 0.000 0.749 201 L CB -0.485 41.612 42.059 0.062 0.000 0.901 201 L HN 0.050 nan 8.230 nan 0.000 0.433 202 K N 0.265 120.717 120.400 0.087 0.000 2.044 202 K HA -0.238 4.084 4.320 0.003 0.000 0.210 202 K C 2.127 178.810 176.600 0.139 0.000 1.049 202 K CA 1.695 58.039 56.287 0.095 0.000 0.927 202 K CB -0.096 32.445 32.500 0.068 0.000 0.713 202 K HN 0.299 nan 8.250 nan 0.000 0.443 203 A N 1.371 124.259 122.820 0.113 0.000 1.855 203 A HA -0.154 4.168 4.320 0.003 0.000 0.215 203 A C 1.824 179.485 177.584 0.129 0.000 1.191 203 A CA 1.604 53.706 52.037 0.108 0.000 0.613 203 A CB -0.667 18.380 19.000 0.079 0.000 0.829 203 A HN 0.367 nan 8.150 nan 0.000 0.442 204 N N -1.084 117.693 118.700 0.127 0.000 2.289 204 N HA -0.096 4.646 4.740 0.003 0.000 0.184 204 N C 0.371 175.981 175.510 0.166 0.000 1.016 204 N CA 0.447 53.571 53.050 0.123 0.000 0.872 204 N CB -0.276 38.272 38.487 0.103 0.000 0.973 204 N HN 0.469 nan 8.380 nan 0.000 0.433 205 F N 1.384 121.368 119.950 0.058 0.000 2.545 205 F HA 0.050 4.578 4.527 0.002 0.000 0.348 205 F C 1.123 176.983 175.800 0.100 0.000 1.163 205 F CA 0.429 58.469 58.000 0.066 0.000 1.331 205 F CB 0.713 39.745 39.000 0.055 0.000 1.138 205 F HN -0.261 nan 8.300 nan 0.000 0.602 206 K N 4.073 123.991 120.400 -0.803 0.000 2.646 206 K HA 0.248 4.569 4.320 0.003 0.000 0.177 206 K C -0.488 175.888 176.600 -0.374 0.000 1.222 206 K CA -0.102 55.966 56.287 -0.364 0.000 1.138 206 K CB -0.236 32.289 32.500 0.042 0.000 0.955 206 K HN 0.519 nan 8.250 nan 0.000 0.524 207 L N 0.313 120.791 121.223 -1.242 0.000 4.040 207 L HA -0.220 4.121 4.340 0.003 0.000 0.410 207 L C -1.278 175.581 176.870 -0.019 0.000 1.187 207 L CA 0.640 55.235 54.840 -0.409 0.000 0.956 207 L CB -0.917 41.147 42.059 0.008 0.000 2.022 207 L HN 0.103 nan 8.230 nan 0.000 0.897 208 L N 0.032 121.132 121.223 -0.206 0.000 2.421 208 L HA 0.378 4.720 4.340 0.003 0.000 0.263 208 L C -0.387 176.224 176.870 -0.431 0.000 1.122 208 L CA -1.703 52.950 54.840 -0.311 0.000 0.804 208 L CB -0.243 41.659 42.059 -0.261 0.000 1.150 208 L HN -0.150 nan 8.230 nan 0.000 0.457 209 P HA -0.238 nan 4.420 nan 0.000 0.222 209 P C 0.187 177.092 177.300 -0.660 0.000 1.159 209 P CA 1.566 64.058 63.100 -1.013 0.000 0.920 209 P CB 0.255 31.369 31.700 -0.977 0.000 0.793 210 D N -1.676 118.524 120.400 -0.333 0.000 2.755 210 D HA 0.066 4.707 4.640 0.003 0.000 0.257 210 D C -0.296 175.983 176.300 -0.036 0.000 1.291 210 D CA -0.078 53.841 54.000 -0.135 0.000 0.836 210 D CB -0.468 40.272 40.800 -0.101 0.000 1.059 210 D HN 0.119 nan 8.370 nan 0.000 0.486 211 Q N 0.343 120.150 119.800 0.012 0.000 2.465 211 Q HA 0.329 4.670 4.340 0.003 0.000 0.237 211 Q C 0.092 176.232 176.000 0.234 0.000 1.051 211 Q CA -0.336 55.556 55.803 0.148 0.000 0.874 211 Q CB 2.076 30.927 28.738 0.189 0.000 1.207 211 Q HN 0.112 nan 8.270 nan 0.000 0.508 212 V N 1.336 121.332 119.914 0.136 0.000 3.426 212 V HA -0.057 4.064 4.120 0.003 0.000 0.279 212 V C 1.705 177.827 176.094 0.047 0.000 1.544 212 V CA 0.170 62.524 62.300 0.089 0.000 1.017 212 V CB 0.707 32.563 31.823 0.055 0.000 0.821 212 V HN 0.686 nan 8.190 nan 0.000 0.432 213 E N 1.625 121.859 120.200 0.057 0.000 2.049 213 E HA -0.277 4.074 4.350 0.003 0.000 0.198 213 E C 2.269 178.877 176.600 0.013 0.000 1.007 213 E CA 1.889 58.312 56.400 0.038 0.000 0.809 213 E CB -0.089 29.640 29.700 0.049 0.000 0.749 213 E HN 0.564 nan 8.360 nan 0.000 0.450 214 A N 1.001 123.820 122.820 -0.002 0.000 1.892 214 A HA -0.215 4.106 4.320 0.003 0.000 0.218 214 A C 2.234 179.750 177.584 -0.113 0.000 1.188 214 A CA 1.556 53.550 52.037 -0.072 0.000 0.631 214 A CB -0.802 18.100 19.000 -0.164 0.000 0.822 214 A HN 0.304 nan 8.150 nan 0.000 0.447 215 L N -0.999 120.141 121.223 -0.138 0.000 2.017 215 L HA -0.196 4.145 4.340 0.003 0.000 0.208 215 L C 3.147 179.989 176.870 -0.047 0.000 1.073 215 L CA 1.084 55.860 54.840 -0.108 0.000 0.745 215 L CB -0.726 41.291 42.059 -0.070 0.000 0.894 215 L HN 0.449 nan 8.230 nan 0.000 0.432 216 A N 0.273 123.082 122.820 -0.018 0.000 1.917 216 A HA -0.255 4.066 4.320 0.003 0.000 0.219 216 A C 2.553 180.145 177.584 0.014 0.000 1.182 216 A CA 2.068 54.109 52.037 0.006 0.000 0.633 216 A CB -0.795 18.216 19.000 0.018 0.000 0.819 216 A HN 0.432 nan 8.150 nan 0.000 0.448 217 A N -0.574 122.250 122.820 0.006 0.000 1.865 217 A HA -0.068 4.254 4.320 0.003 0.000 0.217 217 A C 2.218 179.803 177.584 0.003 0.000 1.191 217 A CA 1.972 54.019 52.037 0.017 0.000 0.623 217 A CB -1.193 17.817 19.000 0.017 0.000 0.826 217 A HN 0.518 nan 8.150 nan 0.000 0.444 218 V N -0.674 119.222 119.914 -0.030 0.000 2.380 218 V HA -0.376 3.746 4.120 0.003 0.000 0.251 218 V C 2.639 178.649 176.094 -0.140 0.000 1.063 218 V CA 2.154 64.411 62.300 -0.072 0.000 1.055 218 V CB -1.193 30.580 31.823 -0.082 0.000 0.657 218 V HN 0.737 nan 8.190 nan 0.000 0.455 219 C N -0.494 118.774 119.300 -0.053 0.000 2.466 219 C HA -0.080 4.381 4.460 0.003 0.000 0.278 219 C C 2.800 177.884 174.990 0.157 0.000 1.288 219 C CA 1.120 60.164 59.018 0.044 0.000 1.722 219 C CB -0.691 27.080 27.740 0.052 0.000 2.017 219 C HN 0.609 nan 8.230 nan 0.000 0.488 220 K N 1.199 121.665 120.400 0.109 0.000 2.057 220 K HA -0.111 4.210 4.320 0.003 0.000 0.206 220 K C 1.845 178.507 176.600 0.103 0.000 1.050 220 K CA 2.082 58.440 56.287 0.119 0.000 0.935 220 K CB -0.682 31.872 32.500 0.090 0.000 0.715 220 K HN 0.405 nan 8.250 nan 0.000 0.439 221 T N -0.126 114.477 114.554 0.081 0.000 2.674 221 T HA -0.169 4.182 4.350 0.003 0.000 0.265 221 T C 1.213 175.985 174.700 0.121 0.000 1.039 221 T CA 1.566 63.719 62.100 0.088 0.000 1.150 221 T CB -0.612 68.282 68.868 0.042 0.000 0.864 221 T HN 0.547 nan 8.240 nan 0.000 0.427 222 W N 1.710 122.917 121.300 -0.155 0.000 2.321 222 W HA -0.122 4.540 4.660 0.002 0.000 0.306 222 W C 1.798 178.334 176.519 0.029 0.000 1.217 222 W CA 1.024 58.264 57.345 -0.177 0.000 1.257 222 W CB -0.678 28.464 29.460 -0.530 0.000 1.145 222 W HN 0.182 nan 8.180 nan 0.000 0.509 223 L N 0.643 121.915 121.223 0.083 0.000 1.994 223 L HA -0.299 4.042 4.340 0.003 0.000 0.208 223 L C 2.482 179.293 176.870 -0.099 0.000 1.071 223 L CA 1.767 56.567 54.840 -0.067 0.000 0.745 223 L CB -1.126 41.015 42.059 0.136 0.000 0.892 223 L HN 0.008 nan 8.230 nan 0.000 0.431 224 N N -0.124 118.565 118.700 -0.017 0.000 2.094 224 N HA -0.201 4.540 4.740 0.003 0.000 0.191 224 N C 1.698 177.176 175.510 -0.052 0.000 1.023 224 N CA 1.373 54.412 53.050 -0.018 0.000 0.857 224 N CB -0.152 38.352 38.487 0.029 0.000 1.013 224 N HN 0.455 nan 8.380 nan 0.000 0.426 225 E N 0.444 120.611 120.200 -0.055 0.000 2.016 225 E HA -0.103 4.249 4.350 0.003 0.000 0.190 225 E C 0.917 177.406 176.600 -0.185 0.000 0.985 225 E CA 0.948 57.312 56.400 -0.061 0.000 0.802 225 E CB -0.058 29.668 29.700 0.043 0.000 0.762 225 E HN 0.271 nan 8.360 nan 0.000 0.448 226 E N -0.598 119.375 120.200 -0.378 0.000 2.481 226 E HA 0.065 4.417 4.350 0.003 0.000 0.198 226 E C -0.111 175.935 176.600 -0.924 0.000 1.027 226 E CA 0.208 56.250 56.400 -0.597 0.000 0.900 226 E CB 0.548 29.844 29.700 -0.674 0.000 0.993 226 E HN 0.213 nan 8.360 nan 0.000 0.482 227 H N -0.988 117.848 119.070 -0.389 0.000 3.074 227 H HA 0.259 4.817 4.556 0.003 0.000 0.227 227 H C 0.654 175.868 175.328 -0.190 0.000 1.365 227 H CA -0.101 55.766 56.048 -0.303 0.000 1.078 227 H CB 0.347 29.866 29.762 -0.404 0.000 2.347 227 H HN 0.000 nan 8.280 nan 0.000 0.567 228 R N 0.237 120.685 120.500 -0.088 0.000 2.170 228 R HA -0.086 4.256 4.340 0.003 0.000 0.242 228 R C 1.959 178.229 176.300 -0.050 0.000 1.145 228 R CA 1.320 57.383 56.100 -0.061 0.000 0.984 228 R CB -0.010 30.253 30.300 -0.062 0.000 0.869 228 R HN 0.174 nan 8.270 nan 0.000 0.455 229 G N 0.903 109.678 108.800 -0.043 0.000 3.155 229 G HA2 0.014 3.975 3.960 0.003 0.000 0.213 229 G HA3 0.014 3.975 3.960 0.003 0.000 0.213 229 G C 0.156 175.031 174.900 -0.042 0.000 1.196 229 G CA -0.392 44.685 45.100 -0.038 0.000 0.846 229 G HN 0.040 nan 8.290 nan 0.000 0.516 230 L N 0.842 122.030 121.223 -0.058 0.000 2.439 230 L HA 0.445 4.786 4.340 0.003 0.000 0.269 230 L C 0.006 176.793 176.870 -0.137 0.000 1.179 230 L CA -0.300 54.475 54.840 -0.108 0.000 0.828 230 L CB 1.037 42.997 42.059 -0.164 0.000 1.106 230 L HN 0.427 nan 8.230 nan 0.000 0.467 231 Q N 4.691 124.397 119.800 -0.155 0.000 2.274 231 Q HA 0.576 4.918 4.340 0.003 0.000 0.268 231 Q C -1.765 174.120 176.000 -0.191 0.000 1.015 231 Q CA -0.939 54.773 55.803 -0.152 0.000 0.775 231 Q CB 1.719 30.393 28.738 -0.106 0.000 1.256 231 Q HN 0.369 nan 8.270 nan 0.000 0.442 232 L N 2.162 123.257 121.223 -0.213 0.000 2.325 232 L HA 0.540 4.882 4.340 0.003 0.000 0.279 232 L C 0.045 176.798 176.870 -0.194 0.000 1.054 232 L CA -0.379 54.333 54.840 -0.213 0.000 0.804 232 L CB 1.418 43.341 42.059 -0.227 0.000 1.200 232 L HN 0.778 nan 8.230 nan 0.000 0.436 233 T N 3.482 117.903 114.554 -0.222 0.000 2.929 233 T HA 0.430 4.781 4.350 0.003 0.000 0.331 233 T C -0.395 174.127 174.700 -0.297 0.000 1.120 233 T CA -0.151 61.704 62.100 -0.409 0.000 0.973 233 T CB -0.369 68.228 68.868 -0.452 0.000 1.036 233 T HN 0.351 nan 8.240 nan 0.000 0.502 234 F N 0.717 120.625 119.950 -0.069 0.000 2.890 234 F HA -0.177 4.353 4.527 0.005 0.000 0.333 234 F C 0.485 176.213 175.800 -0.121 0.000 1.012 234 F CA -0.027 57.914 58.000 -0.098 0.000 1.090 234 F CB -2.771 36.125 39.000 -0.172 0.000 1.281 234 F HN 0.473 nan 8.300 nan 0.000 0.786 235 T N -0.132 114.461 114.554 0.066 0.000 3.071 235 T HA 0.437 4.789 4.350 0.003 0.000 0.311 235 T C -0.286 174.419 174.700 0.007 0.000 1.042 235 T CA -0.379 61.730 62.100 0.016 0.000 1.028 235 T CB 2.286 71.173 68.868 0.032 0.000 1.068 235 T HN 0.422 nan 8.240 nan 0.000 0.451 236 S N 2.903 118.595 115.700 -0.014 0.000 2.537 236 S HA 0.069 4.541 4.470 0.003 0.000 0.286 236 S C 1.436 176.052 174.600 0.026 0.000 1.299 236 S CA -0.264 57.935 58.200 -0.002 0.000 1.067 236 S CB 0.221 63.405 63.200 -0.027 0.000 0.864 236 S HN 0.618 nan 8.310 nan 0.000 0.494 237 N N 4.386 123.103 118.700 0.028 0.000 2.069 237 N HA -0.133 4.609 4.740 0.003 0.000 0.191 237 N C 1.576 177.146 175.510 0.101 0.000 1.031 237 N CA 1.528 54.609 53.050 0.051 0.000 0.852 237 N CB -0.235 38.266 38.487 0.024 0.000 1.018 237 N HN 0.679 nan 8.380 nan 0.000 0.423 238 K N 0.168 120.605 120.400 0.061 0.000 2.074 238 K HA -0.097 4.224 4.320 0.003 0.000 0.209 238 K C 2.052 178.679 176.600 0.045 0.000 1.048 238 K CA 1.603 57.924 56.287 0.056 0.000 0.926 238 K CB -0.224 32.299 32.500 0.038 0.000 0.713 238 K HN 0.193 nan 8.250 nan 0.000 0.444 239 T N 0.774 115.329 114.554 0.001 0.000 2.759 239 T HA -0.170 4.182 4.350 0.003 0.000 0.269 239 T C 1.440 176.128 174.700 -0.020 0.000 1.042 239 T CA 1.235 63.281 62.100 -0.091 0.000 1.140 239 T CB -0.317 68.386 68.868 -0.275 0.000 0.864 239 T HN 0.176 nan 8.240 nan 0.000 0.455 240 F N 2.103 122.016 119.950 -0.063 0.000 2.075 240 F HA -0.142 4.386 4.527 0.002 0.000 0.297 240 F C 2.427 178.243 175.800 0.027 0.000 1.113 240 F CA 1.385 59.378 58.000 -0.011 0.000 1.218 240 F CB -0.484 38.517 39.000 0.002 0.000 0.984 240 F HN 0.052 nan 8.300 nan 0.000 0.472 241 V N -3.065 116.952 119.914 0.172 0.000 2.626 241 V HA -0.174 3.948 4.120 0.003 0.000 0.252 241 V C 1.964 178.058 176.094 0.001 0.000 1.067 241 V CA 2.225 64.579 62.300 0.090 0.000 1.081 241 V CB -1.437 30.462 31.823 0.127 0.000 0.686 241 V HN 0.383 nan 8.190 nan 0.000 0.468 242 T N 0.947 115.496 114.554 -0.008 0.000 2.708 242 T HA -0.090 4.261 4.350 0.003 0.000 0.266 242 T C 1.980 176.631 174.700 -0.082 0.000 1.037 242 T CA 2.252 64.338 62.100 -0.023 0.000 1.146 242 T CB -0.318 68.553 68.868 0.004 0.000 0.865 242 T HN 0.355 nan 8.240 nan 0.000 0.435 243 M N 0.638 120.160 119.600 -0.129 0.000 2.159 243 M HA 0.093 4.575 4.480 0.003 0.000 0.263 243 M C 2.264 178.460 176.300 -0.174 0.000 1.063 243 M CA 1.415 56.591 55.300 -0.208 0.000 1.110 243 M CB -1.173 31.329 32.600 -0.163 0.000 1.374 243 M HN 0.315 nan 8.290 nan 0.000 0.411 244 M N -0.766 118.765 119.600 -0.115 0.000 2.175 244 M HA -0.070 4.412 4.480 0.003 0.000 0.264 244 M C 2.260 178.564 176.300 0.006 0.000 1.063 244 M CA 1.588 56.888 55.300 0.001 0.000 1.119 244 M CB -0.989 31.581 32.600 -0.049 0.000 1.377 244 M HN 0.403 nan 8.290 nan 0.000 0.415 245 G N 0.605 109.384 108.800 -0.035 0.000 2.446 245 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 245 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 245 G C 1.637 176.513 174.900 -0.040 0.000 1.168 245 G CA 0.750 45.837 45.100 -0.022 0.000 0.771 245 G HN 0.379 nan 8.290 nan 0.000 0.551 246 R N -0.614 119.806 120.500 -0.134 0.000 2.080 246 R HA -0.067 4.275 4.340 0.003 0.000 0.236 246 R C 2.428 178.582 176.300 -0.243 0.000 1.137 246 R CA 1.558 57.523 56.100 -0.226 0.000 0.943 246 R CB -0.626 29.422 30.300 -0.421 0.000 0.846 246 R HN 0.378 nan 8.270 nan 0.000 0.431 247 F N 0.620 120.496 119.950 -0.122 0.000 2.161 247 F HA -0.174 4.355 4.527 0.003 0.000 0.300 247 F C 2.205 177.865 175.800 -0.233 0.000 1.089 247 F CA 0.822 58.686 58.000 -0.225 0.000 1.282 247 F CB -0.589 38.309 39.000 -0.170 0.000 1.010 247 F HN 0.011 nan 8.300 nan 0.000 0.485 248 L N 0.069 121.364 121.223 0.120 0.000 2.056 248 L HA -0.169 4.172 4.340 0.003 0.000 0.207 248 L C 2.450 179.386 176.870 0.110 0.000 1.078 248 L CA 1.665 56.614 54.840 0.181 0.000 0.749 248 L CB -1.020 41.136 42.059 0.161 0.000 0.901 248 L HN 0.209 nan 8.230 nan 0.000 0.433 249 Q N -0.793 119.052 119.800 0.075 0.000 2.135 249 Q HA -0.254 4.087 4.340 0.003 0.000 0.204 249 Q C 2.074 178.112 176.000 0.064 0.000 0.981 249 Q CA 1.831 57.707 55.803 0.121 0.000 0.856 249 Q CB -0.140 28.678 28.738 0.133 0.000 0.902 249 Q HN 0.655 nan 8.270 nan 0.000 0.425 250 A N 0.075 122.852 122.820 -0.072 0.000 1.858 250 A HA -0.213 4.109 4.320 0.003 0.000 0.216 250 A C 1.751 179.215 177.584 -0.200 0.000 1.190 250 A CA 1.533 53.469 52.037 -0.169 0.000 0.617 250 A CB -1.095 17.718 19.000 -0.312 0.000 0.827 250 A HN 0.507 nan 8.150 nan 0.000 0.443 251 Y N 0.028 120.206 120.300 -0.203 0.000 2.097 251 Y HA -0.180 4.372 4.550 0.003 0.000 0.282 251 Y C 2.335 177.951 175.900 -0.474 0.000 1.152 251 Y CA 1.200 58.968 58.100 -0.554 0.000 1.136 251 Y CB -0.980 36.860 38.460 -1.033 0.000 0.975 251 Y HN 0.179 nan 8.280 nan 0.000 0.498 252 L N -0.356 120.856 121.223 -0.018 0.000 2.013 252 L HA -0.343 3.999 4.340 0.003 0.000 0.212 252 L C 2.539 179.568 176.870 0.265 0.000 1.073 252 L CA 1.704 56.706 54.840 0.270 0.000 0.753 252 L CB -0.677 41.592 42.059 0.349 0.000 0.890 252 L HN 0.342 nan 8.230 nan 0.000 0.432 253 Q N -0.657 119.252 119.800 0.182 0.000 2.030 253 Q HA -0.194 4.147 4.340 0.003 0.000 0.204 253 Q C 2.376 178.434 176.000 0.097 0.000 0.986 253 Q CA 2.073 57.971 55.803 0.158 0.000 0.843 253 Q CB -0.162 28.674 28.738 0.163 0.000 0.904 253 Q HN 0.512 nan 8.270 nan 0.000 0.420 254 S N 1.072 116.808 115.700 0.060 0.000 2.353 254 S HA -0.189 4.282 4.470 0.003 0.000 0.222 254 S C 1.597 176.244 174.600 0.078 0.000 1.035 254 S CA 1.328 59.552 58.200 0.039 0.000 1.025 254 S CB -0.629 62.583 63.200 0.020 0.000 0.902 254 S HN 0.371 nan 8.310 nan 0.000 0.440 255 F N 2.916 122.845 119.950 -0.036 0.000 2.063 255 F HA -0.237 4.292 4.527 0.003 0.000 0.298 255 F C 2.245 178.060 175.800 0.025 0.000 1.109 255 F CA 1.362 59.366 58.000 0.007 0.000 1.212 255 F CB -0.807 38.237 39.000 0.073 0.000 0.973 255 F HN 0.192 nan 8.300 nan 0.000 0.480 256 A N -0.441 122.355 122.820 -0.041 0.000 2.238 256 A HA 0.074 4.395 4.320 0.003 0.000 0.208 256 A C 0.854 178.390 177.584 -0.080 0.000 1.177 256 A CA 0.645 52.597 52.037 -0.142 0.000 0.804 256 A CB -0.843 18.173 19.000 0.027 0.000 0.823 256 A HN 0.576 nan 8.150 nan 0.000 0.482 257 E N -1.357 118.811 120.200 -0.054 0.000 2.320 257 E HA -0.157 4.195 4.350 0.003 0.000 0.234 257 E C -0.452 176.113 176.600 -0.058 0.000 1.183 257 E CA 0.637 57.005 56.400 -0.053 0.000 0.713 257 E CB -1.690 27.968 29.700 -0.069 0.000 1.226 257 E HN 0.438 nan 8.360 nan 0.000 0.382 258 V N 1.139 121.021 119.914 -0.053 0.000 2.350 258 V HA 0.460 4.582 4.120 0.003 0.000 0.285 258 V C -0.036 175.885 176.094 -0.288 0.000 1.014 258 V CA 0.429 62.640 62.300 -0.147 0.000 0.831 258 V CB 1.837 33.647 31.823 -0.022 0.000 1.000 258 V HN 0.275 nan 8.190 nan 0.000 0.433 259 T N 5.820 120.145 114.554 -0.382 0.000 2.948 259 T HA 0.734 5.085 4.350 0.003 0.000 0.285 259 T C -1.450 172.870 174.700 -0.633 0.000 1.019 259 T CA -0.180 61.718 62.100 -0.336 0.000 1.013 259 T CB 1.281 70.050 68.868 -0.166 0.000 1.117 259 T HN 0.595 nan 8.240 nan 0.000 0.533 260 Y N 1.161 121.464 120.300 0.006 0.000 2.470 260 Y HA 0.408 4.960 4.550 0.003 0.000 0.341 260 Y C 1.265 177.113 175.900 -0.087 0.000 1.021 260 Y CA -1.135 56.950 58.100 -0.025 0.000 1.025 260 Y CB 1.980 40.453 38.460 0.020 0.000 1.266 260 Y HN 0.661 nan 8.280 nan 0.000 0.448 261 K N 0.839 121.214 120.400 -0.042 0.000 2.077 261 K HA -0.172 4.149 4.320 0.003 0.000 0.213 261 K C -0.314 175.918 176.600 -0.613 0.000 1.051 261 K CA 1.667 57.725 56.287 -0.382 0.000 0.929 261 K CB -0.141 32.048 32.500 -0.520 0.000 0.715 261 K HN 0.591 nan 8.250 nan 0.000 0.451 262 H N -0.755 118.378 119.070 0.104 0.000 2.607 262 H HA 0.293 4.851 4.556 0.003 0.000 0.248 262 H C -1.304 174.113 175.328 0.148 0.000 1.355 262 H CA -0.508 55.587 56.048 0.079 0.000 1.524 262 H CB 0.272 30.053 29.762 0.033 0.000 1.563 262 H HN 0.214 nan 8.280 nan 0.000 0.509 263 H N 0.804 119.929 119.070 0.091 0.000 3.094 263 H HA 0.340 4.898 4.556 0.002 0.000 0.335 263 H C -1.653 173.705 175.328 0.049 0.000 1.254 263 H CA -0.478 55.606 56.048 0.061 0.000 1.240 263 H CB 1.951 31.750 29.762 0.063 0.000 1.936 263 H HN 0.397 nan 8.280 nan 0.000 0.536 264 E N 4.949 124.738 120.200 -0.685 0.000 2.283 264 E HA 0.376 4.728 4.350 0.003 0.000 0.258 264 E C -2.435 173.703 176.600 -0.770 0.000 0.893 264 E CA -2.268 53.826 56.400 -0.510 0.000 0.798 264 E CB 1.898 31.459 29.700 -0.232 0.000 1.242 264 E HN 0.430 nan 8.360 nan 0.000 0.414 265 P HA -0.173 nan 4.420 nan 0.000 0.216 265 P C 1.044 178.191 177.300 -0.255 0.000 1.150 265 P CA 2.022 64.954 63.100 -0.281 0.000 0.843 265 P CB 0.207 31.861 31.700 -0.077 0.000 0.787 266 T N -4.669 109.720 114.554 -0.275 0.000 2.812 266 T HA 0.052 4.404 4.350 0.003 0.000 0.264 266 T C 1.741 176.226 174.700 -0.360 0.000 1.042 266 T CA 1.078 62.952 62.100 -0.377 0.000 1.140 266 T CB -1.516 67.251 68.868 -0.169 0.000 0.870 266 T HN 0.245 nan 8.240 nan 0.000 0.445 267 G N 0.542 109.202 108.800 -0.232 0.000 2.160 267 G HA2 -0.227 3.734 3.960 0.003 0.000 0.251 267 G HA3 -0.227 3.734 3.960 0.003 0.000 0.251 267 G C 0.162 174.980 174.900 -0.136 0.000 1.008 267 G CA 0.013 45.010 45.100 -0.172 0.000 0.724 267 G HN 0.857 nan 8.290 nan 0.000 0.514 268 C N -0.877 118.363 119.300 -0.098 0.000 3.108 268 C HA 1.051 5.513 4.460 0.003 0.000 0.321 268 C C 0.487 175.507 174.990 0.049 0.000 1.357 268 C CA -0.015 58.988 59.018 -0.025 0.000 1.562 268 C CB 1.708 29.464 27.740 0.027 0.000 2.003 268 C HN 1.569 nan 8.230 nan 0.000 0.460 269 A N 0.311 123.199 122.820 0.112 0.000 2.572 269 A HA 0.796 5.118 4.320 0.003 0.000 0.295 269 A C -1.790 175.958 177.584 0.273 0.000 1.072 269 A CA -0.303 51.858 52.037 0.206 0.000 0.691 269 A CB 0.796 19.981 19.000 0.307 0.000 1.291 269 A HN 0.653 nan 8.150 nan 0.000 0.404 270 L N 1.855 123.273 121.223 0.325 0.000 2.397 270 L HA 0.276 4.617 4.340 0.003 0.000 0.263 270 L C -0.684 176.486 176.870 0.500 0.000 1.136 270 L CA -0.122 54.961 54.840 0.406 0.000 1.019 270 L CB -0.208 42.089 42.059 0.397 0.000 1.352 270 L HN 0.693 nan 8.230 nan 0.000 0.420 271 W N 4.975 126.399 121.300 0.206 0.000 2.419 271 W HA 0.209 4.871 4.660 0.003 0.000 0.312 271 W C -0.263 176.264 176.519 0.013 0.000 1.323 271 W CA -0.993 56.404 57.345 0.086 0.000 1.293 271 W CB 0.491 29.916 29.460 -0.058 0.000 1.324 271 W HN 0.274 nan 8.180 nan 0.000 0.512 272 L N 9.750 130.819 121.223 -0.256 0.000 2.401 272 L HA 0.096 4.438 4.340 0.003 0.000 0.283 272 L C 0.889 177.275 176.870 -0.807 0.000 1.151 272 L CA -0.353 54.096 54.840 -0.652 0.000 0.942 272 L CB -0.551 41.148 42.059 -0.600 0.000 1.283 272 L HN 0.454 nan 8.230 nan 0.000 0.442 273 H N 3.123 121.545 119.070 -1.079 0.000 2.683 273 H HA 0.126 4.684 4.556 0.003 0.000 0.339 273 H C -0.123 174.845 175.328 -0.599 0.000 1.081 273 H CA -0.704 54.576 56.048 -1.280 0.000 1.432 273 H CB 0.964 29.960 29.762 -1.276 0.000 1.462 273 H HN 0.461 nan 8.280 nan 0.000 0.557 274 R N 2.367 122.567 120.500 -0.499 0.000 2.466 274 R HA 0.208 4.550 4.340 0.003 0.000 0.279 274 R C 0.794 176.931 176.300 -0.271 0.000 0.976 274 R CA -0.042 55.848 56.100 -0.351 0.000 1.081 274 R CB -0.541 29.634 30.300 -0.207 0.000 1.215 274 R HN 0.627 nan 8.270 nan 0.000 0.546 275 C N -0.828 118.287 119.300 -0.307 0.000 2.511 275 C HA 0.199 4.661 4.460 0.003 0.000 0.277 275 C C 1.848 176.732 174.990 -0.177 0.000 1.451 275 C CA 0.615 59.411 59.018 -0.370 0.000 1.735 275 C CB -0.849 26.268 27.740 -1.039 0.000 1.704 275 C HN 0.509 nan 8.230 nan 0.000 0.571 276 A N -0.283 122.508 122.820 -0.048 0.000 2.419 276 A HA 0.260 4.581 4.320 0.003 0.000 0.233 276 A C 1.612 179.166 177.584 -0.049 0.000 1.217 276 A CA 0.200 52.237 52.037 0.000 0.000 0.944 276 A CB 0.020 19.107 19.000 0.145 0.000 1.025 276 A HN 0.355 nan 8.150 nan 0.000 0.524 277 E N 0.244 120.390 120.200 -0.091 0.000 2.011 277 E HA 0.091 4.442 4.350 0.003 0.000 0.191 277 E C 0.313 176.877 176.600 -0.061 0.000 0.979 277 E CA 0.671 57.024 56.400 -0.078 0.000 0.822 277 E CB -0.058 29.581 29.700 -0.102 0.000 0.782 277 E HN 0.353 nan 8.360 nan 0.000 0.459 278 I N 2.697 123.227 120.570 -0.067 0.000 2.396 278 I HA 0.041 4.213 4.170 0.003 0.000 0.289 278 I C 0.486 176.572 176.117 -0.051 0.000 1.056 278 I CA -0.422 60.848 61.300 -0.051 0.000 1.365 278 I CB 0.148 38.120 38.000 -0.048 0.000 1.407 278 I HN 0.135 nan 8.210 nan 0.000 0.509 279 E N 4.766 124.943 120.200 -0.039 0.000 2.694 279 E HA -0.016 4.335 4.350 0.003 0.000 0.250 279 E C 1.192 177.770 176.600 -0.037 0.000 0.963 279 E CA 1.015 57.394 56.400 -0.035 0.000 0.949 279 E CB 0.357 30.043 29.700 -0.023 0.000 0.911 279 E HN 0.903 nan 8.360 nan 0.000 0.500 280 G N 3.930 112.704 108.800 -0.044 0.000 2.143 280 G HA2 -0.329 3.632 3.960 0.003 0.000 0.248 280 G HA3 -0.329 3.632 3.960 0.003 0.000 0.248 280 G C 0.215 175.086 174.900 -0.049 0.000 0.991 280 G CA 0.659 45.734 45.100 -0.042 0.000 0.689 280 G HN 0.509 nan 8.290 nan 0.000 0.522 281 E N -0.331 119.830 120.200 -0.065 0.000 2.176 281 E HA 0.664 5.016 4.350 0.003 0.000 0.267 281 E C -0.568 175.965 176.600 -0.112 0.000 0.893 281 E CA -0.954 55.404 56.400 -0.070 0.000 0.761 281 E CB 0.785 30.449 29.700 -0.061 0.000 1.133 281 E HN 0.109 nan 8.360 nan 0.000 0.409 282 L N 3.494 124.657 121.223 -0.100 0.000 2.354 282 L HA 0.566 4.908 4.340 0.003 0.000 0.269 282 L C -0.633 176.207 176.870 -0.050 0.000 1.005 282 L CA -0.598 54.154 54.840 -0.148 0.000 0.819 282 L CB 1.905 43.891 42.059 -0.122 0.000 1.311 282 L HN 0.466 nan 8.230 nan 0.000 0.423 283 K N 0.613 120.991 120.400 -0.038 0.000 2.468 283 K HA 0.589 4.910 4.320 0.003 0.000 0.252 283 K C -0.705 176.029 176.600 0.223 0.000 0.932 283 K CA -0.746 55.578 56.287 0.062 0.000 0.794 283 K CB 2.150 34.666 32.500 0.026 0.000 1.241 283 K HN 0.830 nan 8.250 nan 0.000 0.428 284 C N 0.529 119.931 119.300 0.170 0.000 2.641 284 C HA 0.285 4.747 4.460 0.003 0.000 0.318 284 C C 1.879 176.925 174.990 0.093 0.000 1.490 284 C CA -0.773 58.327 59.018 0.137 0.000 2.260 284 C CB -0.415 27.335 27.740 0.018 0.000 2.103 284 C HN 0.814 nan 8.230 nan 0.000 0.641 285 L N 0.354 121.421 121.223 -0.261 0.000 2.131 285 L HA -0.052 4.290 4.340 0.003 0.000 0.210 285 L C 2.573 179.244 176.870 -0.332 0.000 1.092 285 L CA 1.879 56.422 54.840 -0.496 0.000 0.759 285 L CB -1.710 39.977 42.059 -0.621 0.000 0.903 285 L HN 0.803 nan 8.230 nan 0.000 0.435 286 H N -0.805 117.912 119.070 -0.587 0.000 2.456 286 H HA 0.087 4.645 4.556 0.002 0.000 0.296 286 H C 1.630 176.831 175.328 -0.212 0.000 1.079 286 H CA 1.131 56.748 56.048 -0.718 0.000 1.322 286 H CB -0.054 29.290 29.762 -0.697 0.000 1.388 286 H HN 0.394 nan 8.280 nan 0.000 0.538 287 G N -0.340 108.492 108.800 0.054 0.000 2.134 287 G HA2 -0.250 3.712 3.960 0.003 0.000 0.209 287 G HA3 -0.250 3.712 3.960 0.003 0.000 0.209 287 G C -0.172 174.750 174.900 0.038 0.000 0.993 287 G CA 0.169 45.329 45.100 0.100 0.000 0.669 287 G HN 0.350 nan 8.290 nan 0.000 0.519 288 S N -0.020 115.675 115.700 -0.008 0.000 2.475 288 S HA 0.711 5.182 4.470 0.003 0.000 0.298 288 S C 0.552 175.131 174.600 -0.036 0.000 1.119 288 S CA -0.685 57.481 58.200 -0.057 0.000 1.085 288 S CB 1.589 64.687 63.200 -0.171 0.000 1.028 288 S HN 0.395 nan 8.310 nan 0.000 0.489 289 I N 2.556 123.108 120.570 -0.031 0.000 3.003 289 I HA -0.064 4.108 4.170 0.003 0.000 0.294 289 I C 0.577 176.685 176.117 -0.015 0.000 1.237 289 I CA 1.074 62.363 61.300 -0.018 0.000 1.417 289 I CB 0.149 38.136 38.000 -0.021 0.000 1.340 289 I HN 0.500 nan 8.210 nan 0.000 0.594 290 M N 6.527 126.138 119.600 0.018 0.000 2.264 290 M HA 0.491 4.972 4.480 0.003 0.000 0.352 290 M C -0.259 176.063 176.300 0.037 0.000 1.173 290 M CA -0.452 54.873 55.300 0.042 0.000 1.075 290 M CB 0.994 33.666 32.600 0.120 0.000 1.621 290 M HN 0.441 nan 8.290 nan 0.000 0.457 291 I N -0.739 119.848 120.570 0.029 0.000 2.947 291 I HA 0.581 4.753 4.170 0.003 0.000 0.314 291 I C -0.567 175.582 176.117 0.053 0.000 1.028 291 I CA -0.873 60.443 61.300 0.027 0.000 1.077 291 I CB 1.603 39.605 38.000 0.003 0.000 1.274 291 I HN 0.696 nan 8.210 nan 0.000 0.485 336 A N 0.849 123.701 122.820 0.053 0.000 2.279 336 A HA 0.767 5.089 4.320 0.003 0.000 0.303 336 A C -0.266 177.379 177.584 0.102 0.000 1.108 336 A CA -0.108 51.961 52.037 0.054 0.000 0.830 336 A CB 0.815 19.918 19.000 0.172 0.000 1.106 336 A HN 0.221 nan 8.150 nan 0.000 0.493 337 R N -0.545 120.011 120.500 0.094 0.000 2.575 337 R HA 0.550 4.892 4.340 0.003 0.000 0.293 337 R C -1.057 175.388 176.300 0.241 0.000 0.983 337 R CA -0.450 55.745 56.100 0.157 0.000 0.887 337 R CB 1.677 32.069 30.300 0.154 0.000 1.184 337 R HN 1.002 nan 8.270 nan 0.000 0.445 338 C N -1.023 118.418 119.300 0.236 0.000 3.108 338 C HA 0.616 5.077 4.460 0.003 0.000 0.321 338 C C 0.880 175.918 174.990 0.080 0.000 1.357 338 C CA -1.240 57.924 59.018 0.242 0.000 1.562 338 C CB 1.011 28.872 27.740 0.201 0.000 2.003 338 C HN 1.022 nan 8.230 nan 0.000 0.460 339 C N 1.042 120.366 119.300 0.041 0.000 2.665 339 C HA 0.237 4.699 4.460 0.003 0.000 0.416 339 C C 2.105 177.029 174.990 -0.110 0.000 1.305 339 C CA 0.875 59.865 59.018 -0.045 0.000 1.903 339 C CB -0.089 27.647 27.740 -0.007 0.000 2.704 339 C HN 1.068 nan 8.230 nan 0.000 0.629 340 V N 4.270 124.040 119.914 -0.240 0.000 2.392 340 V HA -0.166 3.955 4.120 0.003 0.000 0.249 340 V C 1.842 177.849 176.094 -0.145 0.000 1.059 340 V CA 2.310 64.474 62.300 -0.227 0.000 1.051 340 V CB -0.803 30.832 31.823 -0.314 0.000 0.658 340 V HN 1.002 nan 8.190 nan 0.000 0.455 341 H N -0.177 118.815 119.070 -0.130 0.000 2.787 341 H HA 0.151 4.708 4.556 0.002 0.000 0.302 341 H C -0.100 175.194 175.328 -0.056 0.000 1.098 341 H CA 0.308 56.306 56.048 -0.085 0.000 1.192 341 H CB -0.018 29.696 29.762 -0.080 0.000 1.316 341 H HN 0.448 nan 8.280 nan 0.000 0.590 342 D N 0.195 120.603 120.400 0.014 0.000 2.822 342 D HA 0.157 4.799 4.640 0.003 0.000 0.327 342 D C 0.537 176.788 176.300 -0.081 0.000 1.577 342 D CA -0.083 53.880 54.000 -0.061 0.000 0.785 342 D CB 0.254 40.986 40.800 -0.112 0.000 1.199 342 D HN 0.365 nan 8.370 nan 0.000 0.443 351 S N -0.066 115.712 115.700 0.131 0.000 2.585 351 S HA 0.534 5.005 4.470 0.003 0.000 0.277 351 S C 1.022 175.761 174.600 0.231 0.000 1.241 351 S CA -0.089 58.196 58.200 0.141 0.000 1.041 351 S CB 1.502 64.751 63.200 0.082 0.000 0.987 351 S HN 1.204 nan 8.310 nan 0.000 0.512 352 G N 1.054 109.972 108.800 0.196 0.000 2.537 352 G HA2 -0.149 3.812 3.960 0.003 0.000 0.220 352 G HA3 -0.149 3.812 3.960 0.003 0.000 0.220 352 G C 0.929 175.950 174.900 0.202 0.000 1.111 352 G CA 0.361 45.578 45.100 0.196 0.000 0.748 352 G HN 0.750 nan 8.290 nan 0.000 0.564 353 K N 0.352 120.865 120.400 0.187 0.000 2.397 353 K HA 0.222 4.544 4.320 0.003 0.000 0.202 353 K C 0.392 177.304 176.600 0.519 0.000 1.022 353 K CA -0.223 56.212 56.287 0.247 0.000 1.141 353 K CB 0.605 33.075 32.500 -0.051 0.000 0.857 353 K HN 0.141 nan 8.250 nan 0.000 0.514 354 S N -0.027 115.944 115.700 0.452 0.000 2.669 354 S HA 0.046 4.518 4.470 0.003 0.000 0.270 354 S C 1.146 176.036 174.600 0.482 0.000 1.225 354 S CA -0.795 57.689 58.200 0.473 0.000 0.991 354 S CB 1.067 64.453 63.200 0.311 0.000 0.987 354 S HN 0.523 nan 8.310 nan 0.000 0.552 355 C N -1.245 118.241 119.300 0.310 0.000 3.070 355 C HA 0.652 5.113 4.460 0.003 0.000 0.280 355 C C 1.700 176.732 174.990 0.070 0.000 1.264 355 C CA -0.065 59.029 59.018 0.127 0.000 1.690 355 C CB -0.982 26.545 27.740 -0.354 0.000 2.049 355 C HN 1.129 nan 8.230 nan 0.000 0.636 356 G N 1.095 109.900 108.800 0.008 0.000 2.258 356 G HA2 -0.263 3.699 3.960 0.003 0.000 0.233 356 G HA3 -0.263 3.699 3.960 0.003 0.000 0.233 356 G C 0.050 174.940 174.900 -0.017 0.000 1.006 356 G CA 0.280 45.239 45.100 -0.235 0.000 0.620 356 G HN 0.551 nan 8.290 nan 0.000 0.511 357 M N 0.504 120.093 119.600 -0.019 0.000 2.252 357 M HA 0.524 5.006 4.480 0.003 0.000 0.348 357 M C -0.250 176.019 176.300 -0.052 0.000 1.334 357 M CA 0.433 55.666 55.300 -0.111 0.000 1.071 357 M CB 0.289 32.786 32.600 -0.171 0.000 1.763 357 M HN 0.373 nan 8.290 nan 0.000 0.452 358 F N 4.520 124.182 119.950 -0.481 0.000 2.665 358 F HA 0.595 5.123 4.527 0.002 0.000 0.308 358 F C -2.303 173.115 175.800 -0.637 0.000 1.112 358 F CA -1.496 56.267 58.000 -0.394 0.000 0.972 358 F CB 1.343 40.279 39.000 -0.107 0.000 1.295 358 F HN 0.363 nan 8.300 nan 0.000 0.440 359 F N 3.205 122.668 119.950 -0.811 0.000 2.617 359 F HA 0.320 4.848 4.527 0.003 0.000 0.325 359 F C 0.855 176.086 175.800 -0.948 0.000 1.179 359 F CA -0.723 56.883 58.000 -0.657 0.000 0.965 359 F CB 1.887 40.752 39.000 -0.225 0.000 1.232 359 F HN 0.419 nan 8.300 nan 0.000 0.461 360 S N 0.974 116.274 115.700 -0.666 0.000 2.442 360 S HA -0.070 4.402 4.470 0.003 0.000 0.236 360 S C 0.182 174.702 174.600 -0.133 0.000 1.007 360 S CA 0.957 58.933 58.200 -0.373 0.000 0.965 360 S CB -0.249 62.863 63.200 -0.146 0.000 0.773 360 S HN 0.596 nan 8.310 nan 0.000 0.504 361 E N -0.967 119.181 120.200 -0.087 0.000 2.278 361 E HA 0.387 4.739 4.350 0.003 0.000 0.272 361 E C 0.701 177.280 176.600 -0.036 0.000 0.890 361 E CA -0.398 55.977 56.400 -0.042 0.000 0.770 361 E CB 1.701 31.378 29.700 -0.039 0.000 1.212 361 E HN 0.146 nan 8.360 nan 0.000 0.415 362 G N 2.236 111.021 108.800 -0.025 0.000 2.484 362 G HA2 -0.267 3.694 3.960 0.003 0.000 0.215 362 G HA3 -0.267 3.694 3.960 0.003 0.000 0.215 362 G C 1.396 176.252 174.900 -0.073 0.000 1.219 362 G CA 1.060 46.136 45.100 -0.041 0.000 0.791 362 G HN 0.563 nan 8.290 nan 0.000 0.550 363 A N 1.111 123.903 122.820 -0.047 0.000 1.873 363 A HA -0.141 4.180 4.320 0.003 0.000 0.218 363 A C 2.231 179.787 177.584 -0.046 0.000 1.193 363 A CA 2.769 54.782 52.037 -0.041 0.000 0.629 363 A CB -0.581 18.407 19.000 -0.021 0.000 0.826 363 A HN 0.412 nan 8.150 nan 0.000 0.447 364 K N 0.271 120.645 120.400 -0.044 0.000 2.059 364 K HA -0.138 4.184 4.320 0.003 0.000 0.212 364 K C 1.934 178.493 176.600 -0.069 0.000 1.050 364 K CA 2.184 58.446 56.287 -0.042 0.000 0.927 364 K CB -0.696 31.779 32.500 -0.041 0.000 0.714 364 K HN 0.372 nan 8.250 nan 0.000 0.447 365 A N 0.432 123.171 122.820 -0.135 0.000 1.841 365 A HA -0.206 4.116 4.320 0.003 0.000 0.214 365 A C 2.262 179.782 177.584 -0.107 0.000 1.195 365 A CA 1.828 53.708 52.037 -0.262 0.000 0.611 365 A CB -0.886 17.691 19.000 -0.705 0.000 0.835 365 A HN 0.600 nan 8.150 nan 0.000 0.443 366 Q N -0.298 119.438 119.800 -0.107 0.000 2.181 366 Q HA -0.143 4.199 4.340 0.003 0.000 0.205 366 Q C 1.897 177.891 176.000 -0.010 0.000 0.980 366 Q CA 1.773 57.555 55.803 -0.035 0.000 0.862 366 Q CB -0.260 28.424 28.738 -0.090 0.000 0.905 366 Q HN 0.418 nan 8.270 nan 0.000 0.429 367 V N 0.679 120.574 119.914 -0.032 0.000 2.469 367 V HA -0.308 3.813 4.120 0.003 0.000 0.251 367 V C 2.237 178.319 176.094 -0.020 0.000 1.064 367 V CA 1.787 64.075 62.300 -0.021 0.000 1.066 367 V CB -0.952 30.885 31.823 0.023 0.000 0.667 367 V HN 0.512 nan 8.190 nan 0.000 0.461 368 A N -0.663 122.130 122.820 -0.045 0.000 1.872 368 A HA -0.119 4.202 4.320 0.003 0.000 0.214 368 A C 2.004 179.468 177.584 -0.199 0.000 1.187 368 A CA 1.482 53.443 52.037 -0.126 0.000 0.614 368 A CB -0.678 18.192 19.000 -0.217 0.000 0.826 368 A HN 0.457 nan 8.150 nan 0.000 0.442 369 F N 0.489 120.323 119.950 -0.193 0.000 2.269 369 F HA -0.128 4.401 4.527 0.002 0.000 0.301 369 F C 2.349 178.056 175.800 -0.156 0.000 1.082 369 F CA 1.404 59.265 58.000 -0.233 0.000 1.360 369 F CB 0.073 38.925 39.000 -0.247 0.000 1.041 369 F HN 0.053 nan 8.300 nan 0.000 0.512 370 K N 0.058 120.443 120.400 -0.025 0.000 2.025 370 K HA -0.176 4.146 4.320 0.003 0.000 0.207 370 K C 2.137 178.683 176.600 -0.089 0.000 1.049 370 K CA 0.912 57.084 56.287 -0.193 0.000 0.933 370 K CB -0.877 31.250 32.500 -0.621 0.000 0.714 370 K HN 0.263 nan 8.250 nan 0.000 0.438 371 Q N 1.090 120.895 119.800 0.009 0.000 2.077 371 Q HA -0.186 4.156 4.340 0.003 0.000 0.206 371 Q C 2.112 178.209 176.000 0.162 0.000 0.989 371 Q CA 1.404 57.343 55.803 0.226 0.000 0.853 371 Q CB -0.321 28.513 28.738 0.159 0.000 0.907 371 Q HN 0.192 nan 8.270 nan 0.000 0.418 372 I N 1.488 122.083 120.570 0.042 0.000 2.208 372 I HA -0.257 3.915 4.170 0.003 0.000 0.245 372 I C 2.438 178.651 176.117 0.160 0.000 1.097 372 I CA 1.691 63.021 61.300 0.050 0.000 1.363 372 I CB -0.424 37.531 38.000 -0.076 0.000 1.051 372 I HN 0.180 nan 8.210 nan 0.000 0.413 373 K N 0.294 120.789 120.400 0.159 0.000 2.097 373 K HA -0.162 4.160 4.320 0.003 0.000 0.206 373 K C 2.094 178.776 176.600 0.138 0.000 1.049 373 K CA 1.380 57.778 56.287 0.186 0.000 0.933 373 K CB -0.232 32.385 32.500 0.195 0.000 0.717 373 K HN 0.401 nan 8.250 nan 0.000 0.442 374 A N 0.778 123.707 122.820 0.182 0.000 1.877 374 A HA -0.165 4.157 4.320 0.003 0.000 0.216 374 A C 1.997 179.682 177.584 0.168 0.000 1.186 374 A CA 1.314 53.463 52.037 0.188 0.000 0.620 374 A CB -0.851 18.336 19.000 0.312 0.000 0.822 374 A HN 0.478 nan 8.150 nan 0.000 0.443 375 F N 0.286 120.271 119.950 0.058 0.000 2.069 375 F HA -0.217 4.312 4.527 0.004 0.000 0.298 375 F C 2.466 178.284 175.800 0.030 0.000 1.113 375 F CA 2.247 60.269 58.000 0.038 0.000 1.214 375 F CB -0.234 38.796 39.000 0.049 0.000 0.978 375 F HN 0.140 nan 8.300 nan 0.000 0.474 376 M N -0.411 119.360 119.600 0.285 0.000 2.117 376 M HA -0.263 4.219 4.480 0.003 0.000 0.262 376 M C 2.182 178.476 176.300 -0.010 0.000 1.065 376 M CA 1.668 57.106 55.300 0.230 0.000 1.114 376 M CB -0.669 32.086 32.600 0.260 0.000 1.361 376 M HN 0.267 nan 8.290 nan 0.000 0.408 377 Q N 0.021 119.647 119.800 -0.291 0.000 2.084 377 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 377 Q C 2.301 178.194 176.000 -0.179 0.000 0.978 377 Q CA 1.665 57.134 55.803 -0.557 0.000 0.844 377 Q CB -0.329 28.180 28.738 -0.382 0.000 0.898 377 Q HN 0.587 nan 8.270 nan 0.000 0.426 378 A N 1.413 124.149 122.820 -0.139 0.000 1.845 378 A HA -0.176 4.146 4.320 0.003 0.000 0.215 378 A C 2.056 179.511 177.584 -0.215 0.000 1.195 378 A CA 1.097 53.039 52.037 -0.159 0.000 0.616 378 A CB -0.913 17.959 19.000 -0.212 0.000 0.832 378 A HN 0.361 nan 8.150 nan 0.000 0.443 379 L N -2.121 118.913 121.223 -0.315 0.000 2.191 379 L HA -0.111 4.231 4.340 0.003 0.000 0.212 379 L C 0.012 176.505 176.870 -0.629 0.000 1.103 379 L CA 1.030 55.574 54.840 -0.493 0.000 0.769 379 L CB -0.041 41.685 42.059 -0.554 0.000 0.908 379 L HN 0.545 nan 8.230 nan 0.000 0.438 380 Y N -1.087 119.200 120.300 -0.022 0.000 2.584 380 Y HA 0.261 4.813 4.550 0.002 0.000 0.358 380 Y C -1.626 174.344 175.900 0.116 0.000 1.028 380 Y CA -2.022 56.117 58.100 0.066 0.000 1.148 380 Y CB 0.232 38.776 38.460 0.140 0.000 1.126 380 Y HN -0.023 nan 8.280 nan 0.000 0.658 381 P HA -0.125 nan 4.420 nan 0.000 0.218 381 P C 0.089 177.487 177.300 0.164 0.000 1.149 381 P CA 1.528 64.703 63.100 0.125 0.000 0.817 381 P CB 0.495 32.222 31.700 0.046 0.000 0.785 382 N N -0.131 118.658 118.700 0.148 0.000 2.336 382 N HA 0.196 4.938 4.740 0.003 0.000 0.189 382 N C 0.487 176.063 175.510 0.109 0.000 1.113 382 N CA -0.089 53.027 53.050 0.110 0.000 0.858 382 N CB -0.319 38.215 38.487 0.079 0.000 0.970 382 N HN 0.098 nan 8.380 nan 0.000 0.471 383 A N 0.931 123.860 122.820 0.181 0.000 2.553 383 A HA -0.072 4.250 4.320 0.003 0.000 0.258 383 A C 1.024 178.561 177.584 -0.080 0.000 1.069 383 A CA 0.119 52.211 52.037 0.091 0.000 0.767 383 A CB 0.067 19.204 19.000 0.229 0.000 0.997 383 A HN 0.361 nan 8.150 nan 0.000 0.512 384 Q N 1.087 120.844 119.800 -0.071 0.000 2.311 384 Q HA 0.020 4.361 4.340 0.003 0.000 0.203 384 Q C -0.218 175.698 176.000 -0.140 0.000 0.954 384 Q CA 1.321 57.071 55.803 -0.088 0.000 0.885 384 Q CB 0.233 28.942 28.738 -0.048 0.000 0.963 384 Q HN 0.794 nan 8.270 nan 0.000 0.471 385 T N -1.907 112.544 114.554 -0.172 0.000 3.097 385 T HA 0.503 4.855 4.350 0.003 0.000 0.332 385 T C -0.000 174.585 174.700 -0.191 0.000 1.269 385 T CA -0.202 61.794 62.100 -0.172 0.000 1.076 385 T CB 1.811 70.608 68.868 -0.119 0.000 1.209 385 T HN 0.176 nan 8.240 nan 0.000 0.474 386 G N 0.766 109.484 108.800 -0.137 0.000 2.273 386 G HA2 -0.156 3.805 3.960 0.003 0.000 0.162 386 G HA3 -0.156 3.805 3.960 0.003 0.000 0.162 386 G C 0.377 175.390 174.900 0.188 0.000 1.006 386 G CA -0.043 45.032 45.100 -0.041 0.000 0.704 386 G HN 0.875 nan 8.290 nan 0.000 0.487 387 H N 0.149 119.272 119.070 0.088 0.000 2.529 387 H HA 0.199 4.757 4.556 0.003 0.000 0.277 387 H C 2.554 177.958 175.328 0.127 0.000 0.999 387 H CA 0.534 56.653 56.048 0.118 0.000 1.256 387 H CB 0.516 30.336 29.762 0.098 0.000 1.402 387 H HN 0.367 nan 8.280 nan 0.000 0.566 388 G N -0.415 108.494 108.800 0.182 0.000 2.838 388 G HA2 -0.037 3.924 3.960 0.003 0.000 0.210 388 G HA3 -0.037 3.924 3.960 0.003 0.000 0.210 388 G C 0.448 175.273 174.900 -0.125 0.000 1.153 388 G CA -0.193 44.860 45.100 -0.079 0.000 0.778 388 G HN 0.353 nan 8.290 nan 0.000 0.539 389 H N -0.961 118.140 119.070 0.052 0.000 2.534 389 H HA 0.480 5.037 4.556 0.003 0.000 0.364 389 H C -0.986 174.497 175.328 0.259 0.000 1.328 389 H CA -0.095 56.026 56.048 0.122 0.000 1.415 389 H CB 2.115 31.937 29.762 0.101 0.000 1.573 389 H HN 0.117 nan 8.280 nan 0.000 0.601 390 L N 1.533 122.982 121.223 0.377 0.000 2.505 390 L HA 0.241 4.583 4.340 0.003 0.000 0.266 390 L C -1.439 175.616 176.870 0.308 0.000 0.954 390 L CA -0.356 54.682 54.840 0.329 0.000 0.852 390 L CB 1.577 43.831 42.059 0.325 0.000 1.282 390 L HN 0.463 nan 8.230 nan 0.000 0.403 391 L N 6.728 128.093 121.223 0.237 0.000 2.407 391 L HA 0.431 4.773 4.340 0.003 0.000 0.282 391 L C -0.267 176.646 176.870 0.072 0.000 1.110 391 L CA 0.013 54.956 54.840 0.172 0.000 0.863 391 L CB 0.197 42.348 42.059 0.152 0.000 1.207 391 L HN 0.869 nan 8.230 nan 0.000 0.454 392 M N 6.604 126.207 119.600 0.006 0.000 2.465 392 M HA 0.706 5.188 4.480 0.003 0.000 0.316 392 M C -2.845 173.280 176.300 -0.291 0.000 1.121 392 M CA -1.974 53.121 55.300 -0.342 0.000 0.934 392 M CB 2.374 34.944 32.600 -0.050 0.000 1.692 392 M HN 0.144 nan 8.290 nan 0.000 0.444 393 P HA 0.279 nan 4.420 nan 0.000 0.281 393 P C -0.469 176.719 177.300 -0.187 0.000 1.249 393 P CA -0.531 62.431 63.100 -0.230 0.000 0.810 393 P CB 1.952 33.564 31.700 -0.147 0.000 1.008 394 L N 0.596 121.740 121.223 -0.132 0.000 2.515 394 L HA 0.212 4.553 4.340 0.003 0.000 0.223 394 L C 1.281 178.076 176.870 -0.124 0.000 1.079 394 L CA 0.384 55.170 54.840 -0.089 0.000 0.857 394 L CB -0.092 41.952 42.059 -0.024 0.000 1.050 394 L HN 0.462 nan 8.230 nan 0.000 0.476 395 R N -0.623 119.762 120.500 -0.192 0.000 2.808 395 R HA 0.613 4.955 4.340 0.003 0.000 0.272 395 R C -0.798 175.263 176.300 -0.399 0.000 0.995 395 R CA -0.851 55.115 56.100 -0.223 0.000 0.917 395 R CB 1.437 31.659 30.300 -0.130 0.000 1.217 395 R HN -0.020 nan 8.270 nan 0.000 0.471 396 C N -1.440 117.618 119.300 -0.403 0.000 2.924 396 C HA 0.464 4.926 4.460 0.003 0.000 0.399 396 C C 1.156 176.055 174.990 -0.151 0.000 1.795 396 C CA -0.914 57.843 59.018 -0.436 0.000 1.685 396 C CB 1.077 28.527 27.740 -0.483 0.000 2.218 396 C HN 1.044 nan 8.230 nan 0.000 0.474 397 E N -0.686 119.499 120.200 -0.024 0.000 2.405 397 E HA 0.045 4.397 4.350 0.003 0.000 0.194 397 E C 0.693 177.239 176.600 -0.090 0.000 1.149 397 E CA 0.154 56.542 56.400 -0.021 0.000 0.933 397 E CB -0.166 29.557 29.700 0.039 0.000 1.028 397 E HN 0.702 nan 8.360 nan 0.000 0.487 398 C N 0.553 119.748 119.300 -0.174 0.000 2.628 398 C HA 0.091 4.553 4.460 0.003 0.000 0.393 398 C C 1.075 175.839 174.990 -0.377 0.000 1.328 398 C CA -0.208 58.644 59.018 -0.278 0.000 2.079 398 C CB -0.263 27.261 27.740 -0.361 0.000 2.663 398 C HN 0.491 nan 8.230 nan 0.000 0.557 399 N N 0.558 119.053 118.700 -0.342 0.000 2.541 399 N HA 0.192 4.934 4.740 0.003 0.000 0.297 399 N C -0.558 174.871 175.510 -0.134 0.000 1.503 399 N CA 0.187 53.069 53.050 -0.280 0.000 0.919 399 N CB 0.203 38.526 38.487 -0.274 0.000 1.305 399 N HN 0.247 nan 8.380 nan 0.000 0.501 407 F N -1.403 118.498 119.950 -0.083 0.000 2.693 407 F HA 0.694 5.222 4.527 0.001 0.000 0.309 407 F C -1.810 173.923 175.800 -0.112 0.000 1.129 407 F CA -1.297 56.653 58.000 -0.083 0.000 0.948 407 F CB 0.247 39.204 39.000 -0.073 0.000 1.315 407 F HN 0.116 nan 8.300 nan 0.000 0.447 408 L N 2.189 123.304 121.223 -0.180 0.000 2.418 408 L HA 0.798 5.140 4.340 0.003 0.000 0.265 408 L C 0.835 177.458 176.870 -0.413 0.000 1.143 408 L CA 0.410 55.054 54.840 -0.327 0.000 0.809 408 L CB 0.714 42.675 42.059 -0.163 0.000 1.124 408 L HN 1.286 nan 8.230 nan 0.000 0.456 409 G N 1.348 109.749 108.800 -0.666 0.000 2.428 409 G HA2 -0.174 3.787 3.960 0.003 0.000 0.202 409 G HA3 -0.174 3.787 3.960 0.003 0.000 0.202 409 G C -0.696 173.717 174.900 -0.812 0.000 1.247 409 G CA -0.691 43.936 45.100 -0.789 0.000 1.020 409 G HN 0.676 nan 8.290 nan 0.000 0.529 410 R N 0.718 121.033 120.500 -0.307 0.000 2.449 410 R HA 0.236 4.578 4.340 0.003 0.000 0.296 410 R C 0.704 176.942 176.300 -0.103 0.000 1.047 410 R CA 0.019 56.064 56.100 -0.090 0.000 1.018 410 R CB 0.239 30.552 30.300 0.020 0.000 0.962 410 R HN 0.437 nan 8.270 nan 0.000 0.428 411 Q N 5.187 124.936 119.800 -0.085 0.000 2.239 411 Q HA 0.143 4.484 4.340 0.003 0.000 0.219 411 Q C -0.332 175.749 176.000 0.135 0.000 0.901 411 Q CA 0.172 55.964 55.803 -0.020 0.000 0.949 411 Q CB -0.605 28.110 28.738 -0.037 0.000 1.038 411 Q HN 0.511 nan 8.270 nan 0.000 0.458 412 L N -5.779 115.505 121.223 0.102 0.000 3.020 412 L HA 0.595 4.937 4.340 0.003 0.000 0.273 412 L C -3.077 173.794 176.870 0.002 0.000 1.018 412 L CA -2.470 52.387 54.840 0.029 0.000 0.950 412 L CB 1.162 43.201 42.059 -0.033 0.000 1.510 412 L HN -0.333 nan 8.230 nan 0.000 0.404 413 P HA -0.000 nan 4.420 nan 0.000 0.264 413 P C -1.292 176.070 177.300 0.103 0.000 1.179 413 P CA 0.090 63.165 63.100 -0.041 0.000 0.763 413 P CB 0.406 32.026 31.700 -0.134 0.000 0.806 414 K N 3.727 124.211 120.400 0.139 0.000 2.312 414 K HA 0.231 4.552 4.320 0.003 0.000 0.287 414 K C -0.505 176.205 176.600 0.185 0.000 1.062 414 K CA -0.519 55.858 56.287 0.150 0.000 0.934 414 K CB 0.104 32.691 32.500 0.146 0.000 1.027 414 K HN 0.454 nan 8.250 nan 0.000 0.478 415 L N 4.984 126.307 121.223 0.166 0.000 2.260 415 L HA 0.268 4.609 4.340 0.003 0.000 0.289 415 L C -1.101 175.861 176.870 0.153 0.000 1.057 415 L CA 0.022 54.919 54.840 0.096 0.000 0.811 415 L CB 0.896 43.067 42.059 0.188 0.000 1.184 415 L HN 0.641 nan 8.230 nan 0.000 0.429 416 T N 4.230 118.843 114.554 0.098 0.000 2.881 416 T HA 0.415 4.766 4.350 0.003 0.000 0.291 416 T C -2.644 172.228 174.700 0.286 0.000 0.990 416 T CA -1.428 60.825 62.100 0.255 0.000 0.976 416 T CB 1.599 70.695 68.868 0.380 0.000 0.970 416 T HN 0.330 nan 8.240 nan 0.000 0.438 417 P HA 0.363 nan 4.420 nan 0.000 0.271 417 P C -1.066 176.417 177.300 0.304 0.000 1.226 417 P CA -0.268 62.928 63.100 0.160 0.000 0.765 417 P CB 0.107 31.825 31.700 0.030 0.000 0.835 418 F N 2.205 122.093 119.950 -0.103 0.000 2.477 418 F HA 0.547 5.077 4.527 0.004 0.000 0.335 418 F C 0.536 176.332 175.800 -0.005 0.000 1.130 418 F CA -1.357 56.569 58.000 -0.124 0.000 0.948 418 F CB 1.097 39.914 39.000 -0.305 0.000 1.154 418 F HN 0.205 nan 8.300 nan 0.000 0.439 419 A N 4.496 127.376 122.820 0.100 0.000 2.354 419 A HA 0.575 4.897 4.320 0.003 0.000 0.269 419 A C -0.357 177.340 177.584 0.188 0.000 1.109 419 A CA -0.485 51.619 52.037 0.111 0.000 0.800 419 A CB 0.221 19.245 19.000 0.039 0.000 1.045 419 A HN 0.796 nan 8.150 nan 0.000 0.489 420 L N 3.633 124.955 121.223 0.164 0.000 2.356 420 L HA 0.083 4.424 4.340 0.003 0.000 0.282 420 L C 1.594 178.517 176.870 0.089 0.000 1.132 420 L CA -0.281 54.647 54.840 0.147 0.000 0.923 420 L CB 0.437 42.546 42.059 0.084 0.000 1.278 420 L HN 1.062 nan 8.230 nan 0.000 0.436 421 S N 2.102 117.862 115.700 0.100 0.000 2.369 421 S HA -0.277 4.194 4.470 0.003 0.000 0.225 421 S C 1.589 176.210 174.600 0.036 0.000 1.043 421 S CA 1.963 60.200 58.200 0.061 0.000 1.074 421 S CB -0.539 62.702 63.200 0.068 0.000 0.962 421 S HN 0.847 nan 8.310 nan 0.000 0.433 422 N N 3.384 122.101 118.700 0.027 0.000 2.309 422 N HA 0.111 4.852 4.740 0.003 0.000 0.182 422 N C 1.557 177.066 175.510 -0.002 0.000 1.018 422 N CA 1.268 54.323 53.050 0.008 0.000 0.876 422 N CB -0.899 37.587 38.487 -0.002 0.000 0.972 422 N HN 0.565 nan 8.380 nan 0.000 0.434 423 A N 0.865 123.684 122.820 -0.002 0.000 2.015 423 A HA -0.155 4.167 4.320 0.003 0.000 0.219 423 A C 2.075 179.655 177.584 -0.008 0.000 1.163 423 A CA 1.225 53.253 52.037 -0.015 0.000 0.646 423 A CB -0.796 18.194 19.000 -0.017 0.000 0.806 423 A HN 0.497 nan 8.150 nan 0.000 0.448 424 E N 0.232 120.437 120.200 0.008 0.000 2.108 424 E HA -0.240 4.111 4.350 0.003 0.000 0.203 424 E C -0.368 176.236 176.600 0.006 0.000 1.022 424 E CA 1.600 58.007 56.400 0.013 0.000 0.823 424 E CB -0.100 29.611 29.700 0.018 0.000 0.744 424 E HN 0.511 nan 8.360 nan 0.000 0.456 425 D N 0.475 120.876 120.400 0.001 0.000 2.517 425 D HA 0.224 4.865 4.640 0.003 0.000 0.301 425 D C -1.180 175.115 176.300 -0.009 0.000 1.202 425 D CA -0.281 53.718 54.000 -0.001 0.000 0.910 425 D CB 0.800 41.601 40.800 0.002 0.000 1.021 425 D HN 0.008 nan 8.370 nan 0.000 0.499 426 L N 1.237 122.450 121.223 -0.017 0.000 2.381 426 L HA 0.280 4.621 4.340 0.003 0.000 0.274 426 L C -0.247 176.605 176.870 -0.031 0.000 0.988 426 L CA -0.637 54.187 54.840 -0.027 0.000 0.824 426 L CB 1.993 44.028 42.059 -0.039 0.000 1.263 426 L HN -0.007 nan 8.230 nan 0.000 0.410 427 D N 3.548 123.934 120.400 -0.025 0.000 2.451 427 D HA 0.026 4.667 4.640 0.003 0.000 0.254 427 D C 0.642 176.921 176.300 -0.034 0.000 1.204 427 D CA 0.525 54.514 54.000 -0.020 0.000 0.896 427 D CB 1.443 42.235 40.800 -0.015 0.000 1.136 427 D HN 0.744 nan 8.370 nan 0.000 0.499 428 A N 3.954 126.759 122.820 -0.024 0.000 2.258 428 A HA -0.067 4.254 4.320 0.003 0.000 0.206 428 A C 0.356 177.935 177.584 -0.009 0.000 1.222 428 A CA 0.366 52.380 52.037 -0.039 0.000 0.822 428 A CB 0.211 19.240 19.000 0.048 0.000 0.804 428 A HN 0.418 nan 8.150 nan 0.000 0.483 429 D N -0.025 120.369 120.400 -0.009 0.000 2.943 429 D HA 0.302 4.943 4.640 0.003 0.000 0.347 429 D C 0.921 177.212 176.300 -0.016 0.000 1.305 429 D CA -0.179 53.819 54.000 -0.004 0.000 0.870 429 D CB 0.545 41.348 40.800 0.004 0.000 1.081 429 D HN 0.391 nan 8.370 nan 0.000 0.492 430 L N -2.121 119.084 121.223 -0.030 0.000 2.116 430 L HA 0.442 4.784 4.340 0.003 0.000 0.200 430 L C 0.571 177.424 176.870 -0.029 0.000 1.084 430 L CA 0.759 55.580 54.840 -0.032 0.000 0.766 430 L CB -0.257 41.776 42.059 -0.044 0.000 0.930 430 L HN -0.050 nan 8.230 nan 0.000 0.453 431 I N -2.115 118.435 120.570 -0.034 0.000 3.334 431 I HA 0.296 4.467 4.170 0.003 0.000 0.316 431 I C 0.423 176.521 176.117 -0.031 0.000 1.251 431 I CA -0.145 61.137 61.300 -0.030 0.000 0.929 431 I CB 2.120 40.100 38.000 -0.032 0.000 1.317 431 I HN -0.028 nan 8.210 nan 0.000 0.479 432 S N 0.694 116.377 115.700 -0.028 0.000 2.720 432 S HA 0.031 4.502 4.470 0.003 0.000 0.222 432 S C 0.133 174.709 174.600 -0.040 0.000 0.958 432 S CA 0.098 58.281 58.200 -0.028 0.000 0.943 432 S CB -0.630 62.555 63.200 -0.024 0.000 0.779 432 S HN 0.493 nan 8.310 nan 0.000 0.526 433 D N 1.771 122.142 120.400 -0.049 0.000 2.411 433 D HA 0.138 4.779 4.640 0.003 0.000 0.225 433 D C 0.668 176.925 176.300 -0.073 0.000 1.156 433 D CA -0.068 53.893 54.000 -0.065 0.000 0.874 433 D CB 0.614 41.376 40.800 -0.064 0.000 1.034 433 D HN 0.157 nan 8.370 nan 0.000 0.502 434 K N 1.214 121.568 120.400 -0.077 0.000 2.097 434 K HA -0.117 4.205 4.320 0.003 0.000 0.205 434 K C 2.116 178.665 176.600 -0.085 0.000 1.050 434 K CA 1.028 57.277 56.287 -0.064 0.000 0.938 434 K CB 0.056 32.527 32.500 -0.048 0.000 0.718 434 K HN 0.378 nan 8.250 nan 0.000 0.442 435 S N 0.954 116.554 115.700 -0.166 0.000 2.383 435 S HA -0.118 4.354 4.470 0.003 0.000 0.229 435 S C 2.156 176.761 174.600 0.008 0.000 1.030 435 S CA 1.213 59.279 58.200 -0.223 0.000 1.002 435 S CB -0.666 62.156 63.200 -0.631 0.000 0.829 435 S HN 0.024 nan 8.310 nan 0.000 0.467 436 V N 1.973 121.870 119.914 -0.028 0.000 2.453 436 V HA -0.007 4.115 4.120 0.003 0.000 0.247 436 V C 2.458 178.502 176.094 -0.085 0.000 1.048 436 V CA 1.327 63.618 62.300 -0.016 0.000 1.049 436 V CB -0.852 30.946 31.823 -0.043 0.000 0.672 436 V HN 0.448 nan 8.190 nan 0.000 0.457 437 L N 0.151 121.292 121.223 -0.136 0.000 2.191 437 L HA -0.160 4.182 4.340 0.003 0.000 0.212 437 L C 2.675 179.326 176.870 -0.364 0.000 1.103 437 L CA 1.283 55.925 54.840 -0.330 0.000 0.769 437 L CB -0.697 41.225 42.059 -0.227 0.000 0.908 437 L HN 0.376 nan 8.230 nan 0.000 0.438 438 A N -0.500 122.287 122.820 -0.055 0.000 1.858 438 A HA -0.191 4.131 4.320 0.003 0.000 0.216 438 A C 2.480 180.081 177.584 0.028 0.000 1.190 438 A CA 2.079 54.165 52.037 0.081 0.000 0.617 438 A CB -0.646 18.489 19.000 0.225 0.000 0.827 438 A HN 0.368 nan 8.150 nan 0.000 0.443 439 S N -0.488 115.234 115.700 0.037 0.000 2.419 439 S HA -0.086 4.386 4.470 0.003 0.000 0.233 439 S C 1.785 176.355 174.600 -0.051 0.000 1.016 439 S CA 1.275 59.486 58.200 0.019 0.000 0.974 439 S CB -0.293 62.915 63.200 0.013 0.000 0.786 439 S HN 0.327 nan 8.310 nan 0.000 0.492 440 V N 1.525 121.344 119.914 -0.158 0.000 2.346 440 V HA -0.111 4.010 4.120 0.003 0.000 0.244 440 V C 2.138 178.103 176.094 -0.214 0.000 1.037 440 V CA 1.415 63.589 62.300 -0.211 0.000 1.029 440 V CB -0.629 31.007 31.823 -0.312 0.000 0.663 440 V HN 0.516 nan 8.190 nan 0.000 0.454 441 H N -0.571 118.359 119.070 -0.233 0.000 2.462 441 H HA 0.036 4.593 4.556 0.002 0.000 0.292 441 H C 0.387 175.414 175.328 -0.503 0.000 1.049 441 H CA 1.041 56.830 56.048 -0.433 0.000 1.334 441 H CB -0.004 29.337 29.762 -0.702 0.000 1.404 441 H HN 0.509 nan 8.280 nan 0.000 0.544 442 H N -0.007 119.140 119.070 0.128 0.000 2.488 442 H HA 0.182 4.739 4.556 0.003 0.000 0.237 442 H C -2.494 172.863 175.328 0.048 0.000 1.395 442 H CA -2.369 53.726 56.048 0.080 0.000 1.491 442 H CB 0.756 30.566 29.762 0.079 0.000 1.567 442 H HN 0.143 nan 8.280 nan 0.000 0.508 443 P HA 0.278 nan 4.420 nan 0.000 0.252 443 P C -0.350 177.004 177.300 0.090 0.000 1.694 443 P CA 0.391 63.536 63.100 0.075 0.000 1.163 443 P CB -0.120 31.610 31.700 0.050 0.000 1.934 444 A N 2.899 125.778 122.820 0.098 0.000 2.581 444 A HA 0.483 4.804 4.320 0.003 0.000 0.309 444 A C -1.530 176.094 177.584 0.067 0.000 1.022 444 A CA -0.744 51.355 52.037 0.103 0.000 0.833 444 A CB 0.118 19.159 19.000 0.069 0.000 1.208 444 A HN 0.271 nan 8.150 nan 0.000 0.388 445 L N 0.437 121.714 121.223 0.089 0.000 2.388 445 L HA 0.836 5.177 4.340 0.003 0.000 0.264 445 L C -0.232 176.579 176.870 -0.099 0.000 0.998 445 L CA -0.796 54.031 54.840 -0.021 0.000 0.817 445 L CB 1.145 43.182 42.059 -0.037 0.000 1.338 445 L HN 0.570 nan 8.230 nan 0.000 0.414 446 I N 2.445 122.849 120.570 -0.277 0.000 2.662 446 I HA 0.170 4.342 4.170 0.003 0.000 0.285 446 I C -0.450 175.365 176.117 -0.502 0.000 1.161 446 I CA 0.136 61.161 61.300 -0.458 0.000 1.415 446 I CB 0.621 38.203 38.000 -0.697 0.000 1.385 446 I HN 0.368 nan 8.210 nan 0.000 0.552 447 V N 7.809 127.403 119.914 -0.534 0.000 2.448 447 V HA 0.368 4.489 4.120 0.003 0.000 0.295 447 V C -0.256 175.584 176.094 -0.424 0.000 1.025 447 V CA -0.610 61.377 62.300 -0.521 0.000 0.859 447 V CB 1.378 32.673 31.823 -0.879 0.000 0.988 447 V HN 0.325 nan 8.190 nan 0.000 0.431 448 F N 3.289 123.241 119.950 0.005 0.000 2.385 448 F HA 0.665 5.194 4.527 0.003 0.000 0.336 448 F C 0.644 176.616 175.800 0.287 0.000 1.100 448 F CA -0.106 58.000 58.000 0.176 0.000 1.116 448 F CB 1.226 40.412 39.000 0.310 0.000 1.166 448 F HN 0.481 nan 8.300 nan 0.000 0.511 449 Q N 0.500 120.593 119.800 0.487 0.000 2.991 449 Q HA 0.375 4.717 4.340 0.003 0.000 0.322 449 Q C -1.059 175.144 176.000 0.338 0.000 0.978 449 Q CA -1.113 54.977 55.803 0.477 0.000 0.787 449 Q CB 1.891 30.776 28.738 0.244 0.000 1.492 449 Q HN 0.736 nan 8.270 nan 0.000 0.498 450 C N 0.211 119.660 119.300 0.249 0.000 2.641 450 C HA -0.035 4.426 4.460 0.003 0.000 0.412 450 C C 2.132 177.155 174.990 0.056 0.000 1.312 450 C CA -0.117 58.956 59.018 0.092 0.000 1.838 450 C CB -0.307 27.497 27.740 0.107 0.000 2.682 450 C HN 0.971 nan 8.230 nan 0.000 0.627 451 C N 3.270 122.573 119.300 0.006 0.000 2.403 451 C HA -0.087 4.374 4.460 0.003 0.000 0.277 451 C C 0.972 176.031 174.990 0.115 0.000 1.248 451 C CA 1.099 60.162 59.018 0.075 0.000 1.762 451 C CB -1.361 26.488 27.740 0.181 0.000 2.014 451 C HN 0.887 nan 8.230 nan 0.000 0.486 452 N N 0.071 118.843 118.700 0.121 0.000 2.640 452 N HA 0.274 5.015 4.740 0.003 0.000 0.262 452 N C -2.953 172.627 175.510 0.117 0.000 1.174 452 N CA -0.553 52.575 53.050 0.131 0.000 0.791 452 N CB 1.182 39.757 38.487 0.147 0.000 1.279 452 N HN 0.216 nan 8.380 nan 0.000 0.535 466 N N 0.955 119.654 118.700 -0.003 0.000 2.329 466 N HA 0.636 5.378 4.740 0.003 0.000 0.282 466 N C -0.530 174.991 175.510 0.019 0.000 1.198 466 N CA -0.492 52.565 53.050 0.013 0.000 0.790 466 N CB 1.971 40.486 38.487 0.048 0.000 1.579 466 N HN 0.711 nan 8.380 nan 0.000 0.475 467 C N -1.418 117.905 119.300 0.038 0.000 2.913 467 C HA 0.586 5.048 4.460 0.003 0.000 0.322 467 C C 0.133 175.187 174.990 0.107 0.000 1.292 467 C CA -0.685 58.370 59.018 0.062 0.000 1.649 467 C CB 1.356 29.132 27.740 0.060 0.000 2.139 467 C HN 0.722 nan 8.230 nan 0.000 0.475 468 D N 0.504 120.968 120.400 0.107 0.000 2.519 468 D HA 0.100 4.741 4.640 0.003 0.000 0.238 468 D C -0.136 176.245 176.300 0.136 0.000 1.192 468 D CA 0.255 54.320 54.000 0.108 0.000 0.835 468 D CB -0.129 40.713 40.800 0.071 0.000 0.975 468 D HN 0.571 nan 8.370 nan 0.000 0.490 469 F N 2.459 122.430 119.950 0.034 0.000 2.557 469 F HA 0.034 4.562 4.527 0.002 0.000 0.384 469 F C 0.316 176.149 175.800 0.055 0.000 1.057 469 F CA 0.234 58.258 58.000 0.040 0.000 1.169 469 F CB 0.278 39.297 39.000 0.031 0.000 1.070 469 F HN -0.308 nan 8.300 nan 0.000 0.554 470 K N 8.361 128.560 120.400 -0.336 0.000 2.565 470 K HA 0.596 4.918 4.320 0.003 0.000 0.249 470 K C -1.943 174.475 176.600 -0.304 0.000 0.958 470 K CA -0.797 55.368 56.287 -0.202 0.000 0.806 470 K CB 1.518 33.980 32.500 -0.064 0.000 1.194 470 K HN 0.809 nan 8.250 nan 0.000 0.434 471 I N 2.817 123.269 120.570 -0.196 0.000 2.715 471 I HA 0.178 4.349 4.170 0.003 0.000 0.288 471 I C -0.928 175.241 176.117 0.086 0.000 1.371 471 I CA -0.265 60.994 61.300 -0.068 0.000 1.056 471 I CB 2.063 39.979 38.000 -0.140 0.000 1.339 471 I HN 0.750 nan 8.210 nan 0.000 0.425 472 S N 5.433 121.161 115.700 0.047 0.000 2.601 472 S HA 0.547 5.018 4.470 0.003 0.000 0.271 472 S C 1.272 175.924 174.600 0.086 0.000 1.305 472 S CA -0.038 58.162 58.200 0.001 0.000 1.022 472 S CB 1.777 64.955 63.200 -0.038 0.000 0.940 472 S HN 0.875 nan 8.310 nan 0.000 0.525 473 A N 2.552 125.389 122.820 0.028 0.000 1.884 473 A HA -0.055 4.267 4.320 0.003 0.000 0.219 473 A C -0.396 177.194 177.584 0.010 0.000 1.197 473 A CA 1.923 54.045 52.037 0.142 0.000 0.637 473 A CB -2.270 16.723 19.000 -0.012 0.000 0.827 473 A HN 0.741 nan 8.150 nan 0.000 0.450 474 P HA -0.081 nan 4.420 nan 0.000 0.217 474 P C 0.534 177.746 177.300 -0.146 0.000 1.150 474 P CA 1.348 64.141 63.100 -0.511 0.000 0.832 474 P CB -0.069 30.980 31.700 -1.085 0.000 0.787 475 D N -0.957 119.432 120.400 -0.019 0.000 2.178 475 D HA -0.110 4.532 4.640 0.003 0.000 0.202 475 D C 1.801 178.262 176.300 0.269 0.000 0.974 475 D CA 0.813 54.931 54.000 0.197 0.000 0.841 475 D CB -0.679 40.243 40.800 0.204 0.000 0.953 475 D HN 0.061 nan 8.370 nan 0.000 0.478 476 L N 0.521 121.849 121.223 0.174 0.000 2.093 476 L HA -0.060 4.282 4.340 0.003 0.000 0.208 476 L C 1.950 178.903 176.870 0.137 0.000 1.085 476 L CA 1.162 56.095 54.840 0.155 0.000 0.755 476 L CB -0.541 41.622 42.059 0.173 0.000 0.904 476 L HN -0.024 nan 8.230 nan 0.000 0.435 477 L N -0.311 120.995 121.223 0.137 0.000 2.093 477 L HA -0.154 4.188 4.340 0.003 0.000 0.208 477 L C 2.085 179.034 176.870 0.132 0.000 1.085 477 L CA 1.820 56.744 54.840 0.139 0.000 0.755 477 L CB -0.933 41.263 42.059 0.228 0.000 0.904 477 L HN 0.414 nan 8.230 nan 0.000 0.435 478 N N -0.901 117.916 118.700 0.195 0.000 2.331 478 N HA -0.107 4.635 4.740 0.003 0.000 0.180 478 N C 1.816 177.420 175.510 0.157 0.000 1.019 478 N CA 0.725 53.911 53.050 0.226 0.000 0.881 478 N CB -0.071 38.606 38.487 0.317 0.000 0.972 478 N HN 0.492 nan 8.380 nan 0.000 0.435 479 A N 1.487 124.320 122.820 0.022 0.000 1.865 479 A HA -0.160 4.161 4.320 0.003 0.000 0.217 479 A C 2.118 179.640 177.584 -0.103 0.000 1.191 479 A CA 1.092 52.989 52.037 -0.234 0.000 0.623 479 A CB -0.821 18.021 19.000 -0.263 0.000 0.826 479 A HN 0.258 nan 8.150 nan 0.000 0.444 480 L N 0.199 121.241 121.223 -0.302 0.000 1.989 480 L HA -0.143 4.199 4.340 0.003 0.000 0.211 480 L C 2.407 179.152 176.870 -0.208 0.000 1.071 480 L CA 2.307 56.734 54.840 -0.687 0.000 0.749 480 L CB -0.846 40.629 42.059 -0.973 0.000 0.890 480 L HN 0.171 nan 8.230 nan 0.000 0.431 481 V N -0.150 119.728 119.914 -0.059 0.000 2.252 481 V HA -0.397 3.724 4.120 0.003 0.000 0.249 481 V C 2.670 178.801 176.094 0.061 0.000 1.056 481 V CA 2.543 64.869 62.300 0.043 0.000 1.022 481 V CB -0.666 31.212 31.823 0.091 0.000 0.641 481 V HN 0.504 nan 8.190 nan 0.000 0.445 482 M N -0.753 118.903 119.600 0.093 0.000 2.213 482 M HA -0.136 4.345 4.480 0.003 0.000 0.263 482 M C 2.130 178.444 176.300 0.023 0.000 1.062 482 M CA 1.362 56.754 55.300 0.153 0.000 1.105 482 M CB -0.389 32.380 32.600 0.282 0.000 1.385 482 M HN 0.283 nan 8.290 nan 0.000 0.417 483 V N 0.052 119.967 119.914 0.002 0.000 2.427 483 V HA -0.233 3.889 4.120 0.003 0.000 0.248 483 V C 2.228 178.319 176.094 -0.004 0.000 1.051 483 V CA 1.639 63.929 62.300 -0.017 0.000 1.048 483 V CB -0.719 31.199 31.823 0.158 0.000 0.666 483 V HN 0.444 nan 8.190 nan 0.000 0.456 484 R N 0.081 120.594 120.500 0.020 0.000 2.105 484 R HA -0.136 4.206 4.340 0.003 0.000 0.239 484 R C 2.571 178.865 176.300 -0.009 0.000 1.135 484 R CA 1.691 57.755 56.100 -0.061 0.000 0.967 484 R CB -0.455 29.834 30.300 -0.018 0.000 0.861 484 R HN 0.501 nan 8.270 nan 0.000 0.442 485 S N 1.394 117.108 115.700 0.023 0.000 2.344 485 S HA -0.149 4.322 4.470 0.003 0.000 0.217 485 S C 1.835 176.436 174.600 0.000 0.000 1.033 485 S CA 1.089 59.340 58.200 0.084 0.000 1.017 485 S CB -0.429 62.909 63.200 0.231 0.000 0.941 485 S HN 0.178 nan 8.310 nan 0.000 0.430 486 L N 1.848 122.895 121.223 -0.294 0.000 2.010 486 L HA -0.164 4.177 4.340 0.003 0.000 0.219 486 L C 2.047 178.798 176.870 -0.199 0.000 1.077 486 L CA 1.946 56.426 54.840 -0.600 0.000 0.773 486 L CB -1.006 40.365 42.059 -1.146 0.000 0.892 486 L HN 0.555 nan 8.230 nan 0.000 0.436 487 W N 0.017 121.164 121.300 -0.256 0.000 2.354 487 W HA -0.193 4.469 4.660 0.003 0.000 0.315 487 W C 2.432 178.905 176.519 -0.076 0.000 1.206 487 W CA 1.932 59.188 57.345 -0.149 0.000 1.290 487 W CB -0.598 28.678 29.460 -0.305 0.000 1.152 487 W HN 0.278 nan 8.180 nan 0.000 0.489 488 S N 0.879 116.678 115.700 0.165 0.000 2.465 488 S HA -0.204 4.268 4.470 0.003 0.000 0.241 488 S C 1.368 175.974 174.600 0.011 0.000 1.000 488 S CA 1.602 59.865 58.200 0.105 0.000 0.964 488 S CB -0.233 63.020 63.200 0.088 0.000 0.763 488 S HN 0.401 nan 8.310 nan 0.000 0.512 489 E N 1.508 121.695 120.200 -0.021 0.000 2.008 489 E HA -0.063 4.288 4.350 0.003 0.000 0.191 489 E C 1.781 178.282 176.600 -0.164 0.000 0.986 489 E CA 1.144 57.522 56.400 -0.036 0.000 0.807 489 E CB -0.236 29.488 29.700 0.039 0.000 0.766 489 E HN 0.513 nan 8.360 nan 0.000 0.450 490 N N -0.363 118.159 118.700 -0.297 0.000 2.289 490 N HA -0.109 4.633 4.740 0.003 0.000 0.184 490 N C 0.730 175.676 175.510 -0.940 0.000 1.016 490 N CA 0.975 53.660 53.050 -0.609 0.000 0.872 490 N CB 0.094 38.127 38.487 -0.755 0.000 0.973 490 N HN 0.068 nan 8.380 nan 0.000 0.433 491 F N -1.262 118.403 119.950 -0.475 0.000 2.729 491 F HA 0.326 4.854 4.527 0.003 0.000 0.315 491 F C 1.213 176.916 175.800 -0.161 0.000 1.102 491 F CA -0.207 57.554 58.000 -0.398 0.000 1.204 491 F CB 0.169 38.746 39.000 -0.706 0.000 1.052 491 F HN -0.182 nan 8.300 nan 0.000 0.551 492 T N -1.060 113.492 114.554 -0.003 0.000 13.157 492 T HA -0.279 4.072 4.350 0.003 0.000 0.419 492 T C 0.417 175.181 174.700 0.106 0.000 1.441 492 T CA 1.934 64.061 62.100 0.045 0.000 2.364 492 T CB -0.765 68.122 68.868 0.033 0.000 2.813 492 T HN 0.173 nan 8.240 nan 0.000 0.644 493 E N 2.073 122.360 120.200 0.146 0.000 2.229 493 E HA 0.497 4.848 4.350 0.003 0.000 0.283 493 E C -0.331 176.400 176.600 0.218 0.000 1.030 493 E CA -0.364 56.127 56.400 0.152 0.000 0.836 493 E CB 1.370 31.153 29.700 0.138 0.000 1.068 493 E HN 0.446 nan 8.360 nan 0.000 0.401 494 L N 5.458 126.759 121.223 0.129 0.000 2.326 494 L HA 0.281 4.623 4.340 0.003 0.000 0.278 494 L C -2.105 174.749 176.870 -0.026 0.000 1.092 494 L CA -1.062 53.781 54.840 0.004 0.000 0.810 494 L CB 0.506 42.487 42.059 -0.130 0.000 1.153 494 L HN 0.325 nan 8.230 nan 0.000 0.439 495 P HA 0.226 nan 4.420 nan 0.000 0.306 495 P C -1.358 175.957 177.300 0.026 0.000 1.301 495 P CA -0.602 62.501 63.100 0.005 0.000 0.744 495 P CB 0.297 31.998 31.700 0.001 0.000 1.400 496 R N 0.548 121.077 120.500 0.047 0.000 2.532 496 R HA 0.669 5.011 4.340 0.003 0.000 0.295 496 R C -1.096 175.227 176.300 0.039 0.000 0.968 496 R CA -0.459 55.667 56.100 0.043 0.000 0.916 496 R CB 0.607 30.922 30.300 0.024 0.000 1.124 496 R HN 0.380 nan 8.270 nan 0.000 0.463 497 M N 6.000 125.614 119.600 0.024 0.000 2.356 497 M HA 0.099 4.580 4.480 0.003 0.000 0.215 497 M C -1.884 174.394 176.300 -0.036 0.000 0.978 497 M CA -0.568 54.710 55.300 -0.037 0.000 0.972 497 M CB 1.354 33.867 32.600 -0.144 0.000 2.529 497 M HN 0.443 nan 8.290 nan 0.000 0.447 498 V N 3.135 123.032 119.914 -0.028 0.000 2.383 498 V HA 0.627 4.748 4.120 0.003 0.000 0.275 498 V C -0.032 176.057 176.094 -0.009 0.000 1.036 498 V CA -0.698 61.592 62.300 -0.017 0.000 0.889 498 V CB 1.006 32.822 31.823 -0.010 0.000 0.985 498 V HN 0.505 nan 8.190 nan 0.000 0.459 499 V N 8.418 128.339 119.914 0.011 0.000 2.455 499 V HA 0.266 4.388 4.120 0.003 0.000 0.273 499 V C -1.416 174.711 176.094 0.055 0.000 1.045 499 V CA -1.170 61.155 62.300 0.043 0.000 0.976 499 V CB 0.924 32.800 31.823 0.090 0.000 0.993 499 V HN 0.919 nan 8.190 nan 0.000 0.475 500 P HA -0.010 nan 4.420 nan 0.000 0.264 500 P C -0.354 177.023 177.300 0.127 0.000 1.179 500 P CA 0.154 63.291 63.100 0.062 0.000 0.763 500 P CB 0.820 32.539 31.700 0.031 0.000 0.806 501 E N 2.058 122.343 120.200 0.141 0.000 2.249 501 E HA 0.211 4.563 4.350 0.003 0.000 0.280 501 E C -0.764 175.986 176.600 0.249 0.000 1.016 501 E CA -0.868 55.673 56.400 0.235 0.000 0.830 501 E CB 0.347 30.188 29.700 0.234 0.000 1.081 501 E HN 0.250 nan 8.360 nan 0.000 0.395 502 F N 4.260 124.331 119.950 0.202 0.000 2.543 502 F HA 0.098 4.627 4.527 0.002 0.000 0.375 502 F C -0.150 175.771 175.800 0.202 0.000 1.075 502 F CA 0.401 58.517 58.000 0.193 0.000 1.225 502 F CB 0.389 39.526 39.000 0.228 0.000 1.099 502 F HN 0.193 nan 8.300 nan 0.000 0.561 503 K N 7.864 128.235 120.400 -0.049 0.000 2.559 503 K HA 0.021 4.343 4.320 0.003 0.000 0.249 503 K C -0.689 175.906 176.600 -0.009 0.000 0.958 503 K CA -0.493 55.837 56.287 0.073 0.000 0.901 503 K CB 1.272 33.774 32.500 0.002 0.000 1.124 503 K HN 0.779 nan 8.250 nan 0.000 0.437 504 W N 3.471 124.829 121.300 0.097 0.000 2.347 504 W HA 0.025 4.686 4.660 0.002 0.000 0.333 504 W C -1.050 175.470 176.519 0.001 0.000 1.383 504 W CA 1.093 58.499 57.345 0.101 0.000 1.283 504 W CB 0.496 30.058 29.460 0.169 0.000 1.253 504 W HN 0.375 nan 8.180 nan 0.000 0.563 505 S N 2.857 117.903 115.700 -1.090 0.000 2.537 505 S HA 0.074 4.545 4.470 0.003 0.000 0.270 505 S C 0.988 174.878 174.600 -1.182 0.000 1.142 505 S CA -0.047 57.586 58.200 -0.946 0.000 0.870 505 S CB 1.820 64.691 63.200 -0.549 0.000 1.112 505 S HN 0.593 nan 8.310 nan 0.000 0.466 506 T N 0.727 114.836 114.554 -0.742 0.000 2.736 506 T HA -0.325 4.026 4.350 0.003 0.000 0.265 506 T C 1.425 175.830 174.700 -0.492 0.000 1.031 506 T CA 2.051 63.855 62.100 -0.494 0.000 1.155 506 T CB -0.927 67.788 68.868 -0.255 0.000 0.849 506 T HN 0.816 nan 8.240 nan 0.000 0.471 507 K N 0.665 120.718 120.400 -0.578 0.000 2.589 507 K HA -0.145 4.176 4.320 0.003 0.000 0.195 507 K C 1.153 177.429 176.600 -0.540 0.000 1.040 507 K CA 1.370 57.336 56.287 -0.535 0.000 0.950 507 K CB -0.298 31.858 32.500 -0.574 0.000 0.781 507 K HN 0.512 nan 8.250 nan 0.000 0.486 508 H N 0.436 119.258 119.070 -0.414 0.000 2.893 508 H HA 0.210 4.767 4.556 0.002 0.000 0.270 508 H C -0.149 175.198 175.328 0.032 0.000 1.095 508 H CA -0.339 55.583 56.048 -0.211 0.000 1.186 508 H CB 0.306 29.977 29.762 -0.150 0.000 1.562 508 H HN 0.285 nan 8.280 nan 0.000 0.536 509 Q N 0.483 120.324 119.800 0.067 0.000 2.373 509 Q HA 0.031 4.372 4.340 0.003 0.000 0.255 509 Q C -0.502 175.600 176.000 0.170 0.000 0.980 509 Q CA -0.322 55.658 55.803 0.294 0.000 0.882 509 Q CB 1.096 29.962 28.738 0.215 0.000 1.249 509 Q HN 0.239 nan 8.270 nan 0.000 0.438 510 Y N 2.367 122.720 120.300 0.088 0.000 2.677 510 Y HA -0.083 4.468 4.550 0.002 0.000 0.335 510 Y C -0.053 175.817 175.900 -0.050 0.000 1.162 510 Y CA 0.544 58.621 58.100 -0.038 0.000 1.483 510 Y CB 0.241 38.681 38.460 -0.033 0.000 1.209 510 Y HN 0.383 nan 8.280 nan 0.000 0.528 511 R N 5.701 125.916 120.500 -0.474 0.000 2.248 511 R HA 0.066 4.407 4.340 0.003 0.000 0.337 511 R C 0.209 176.301 176.300 -0.347 0.000 1.085 511 R CA 0.041 55.930 56.100 -0.353 0.000 0.934 511 R CB 0.283 30.354 30.300 -0.382 0.000 1.034 511 R HN 0.831 nan 8.270 nan 0.000 0.465 512 N N 0.411 119.037 118.700 -0.123 0.000 2.356 512 N HA 0.027 4.769 4.740 0.003 0.000 0.178 512 N C -0.525 174.966 175.510 -0.032 0.000 1.075 512 N CA 0.236 53.270 53.050 -0.026 0.000 0.889 512 N CB 0.885 39.427 38.487 0.091 0.000 0.999 512 N HN 0.133 nan 8.380 nan 0.000 0.464 513 V N 1.053 120.935 119.914 -0.054 0.000 2.577 513 V HA 0.266 4.388 4.120 0.003 0.000 0.303 513 V C -0.365 175.695 176.094 -0.057 0.000 1.042 513 V CA -0.897 61.379 62.300 -0.040 0.000 0.872 513 V CB 1.781 33.591 31.823 -0.021 0.000 0.998 513 V HN 0.171 nan 8.190 nan 0.000 0.423 514 S N 6.112 121.785 115.700 -0.045 0.000 2.600 514 S HA 0.631 5.103 4.470 0.003 0.000 0.265 514 S C -0.469 174.110 174.600 -0.035 0.000 1.325 514 S CA -0.591 57.583 58.200 -0.044 0.000 1.002 514 S CB 0.736 63.920 63.200 -0.026 0.000 0.921 514 S HN 0.523 nan 8.310 nan 0.000 0.554 515 L N 1.514 122.716 121.223 -0.034 0.000 2.325 515 L HA 0.434 4.775 4.340 0.003 0.000 0.281 515 L C -2.352 174.506 176.870 -0.019 0.000 1.004 515 L CA -2.069 52.754 54.840 -0.029 0.000 0.823 515 L CB 0.932 42.969 42.059 -0.036 0.000 1.236 515 L HN 0.506 nan 8.230 nan 0.000 0.415 516 P HA 0.035 nan 4.420 nan 0.000 0.263 516 P C -0.892 176.404 177.300 -0.007 0.000 1.175 516 P CA -0.032 63.065 63.100 -0.005 0.000 0.761 516 P CB 0.636 32.337 31.700 0.000 0.000 0.794 517 V N 2.419 122.331 119.914 -0.005 0.000 2.487 517 V HA 0.550 4.672 4.120 0.003 0.000 0.298 517 V C 0.243 176.337 176.094 0.000 0.000 1.028 517 V CA -1.077 61.217 62.300 -0.010 0.000 0.860 517 V CB 1.637 33.447 31.823 -0.022 0.000 0.991 517 V HN 0.719 nan 8.190 nan 0.000 0.427 518 A N 3.066 125.888 122.820 0.003 0.000 2.454 518 A HA 0.372 4.694 4.320 0.003 0.000 0.260 518 A C -0.058 177.554 177.584 0.046 0.000 1.106 518 A CA 0.005 52.057 52.037 0.025 0.000 0.780 518 A CB -0.375 18.633 19.000 0.013 0.000 1.044 518 A HN 1.022 nan 8.150 nan 0.000 0.498 519 H N 2.391 121.448 119.070 -0.021 0.000 2.722 519 H HA 0.288 4.845 4.556 0.002 0.000 0.328 519 H C 0.312 175.624 175.328 -0.026 0.000 1.067 519 H CA -0.112 55.923 56.048 -0.020 0.000 1.447 519 H CB 0.590 30.341 29.762 -0.018 0.000 1.469 519 H HN 0.676 nan 8.280 nan 0.000 0.544 520 S N 3.781 119.641 115.700 0.268 0.000 2.546 520 S HA -0.059 4.413 4.470 0.003 0.000 0.290 520 S C -0.172 174.503 174.600 0.125 0.000 1.290 520 S CA 0.210 58.504 58.200 0.156 0.000 1.069 520 S CB 0.216 63.479 63.200 0.104 0.000 0.846 520 S HN 0.627 nan 8.310 nan 0.000 0.495 521 D N 0.980 121.399 120.400 0.032 0.000 2.593 521 D HA 0.459 5.101 4.640 0.003 0.000 0.251 521 D C -0.433 175.855 176.300 -0.021 0.000 1.140 521 D CA -0.641 53.347 54.000 -0.020 0.000 0.855 521 D CB 1.166 41.932 40.800 -0.057 0.000 1.267 521 D HN 0.446 nan 8.370 nan 0.000 0.532 522 A N 4.866 127.673 122.820 -0.022 0.000 3.074 522 A HA 0.360 4.681 4.320 0.003 0.000 0.251 522 A C 0.341 177.909 177.584 -0.027 0.000 1.695 522 A CA -0.161 51.865 52.037 -0.018 0.000 1.343 522 A CB -0.446 18.547 19.000 -0.012 0.000 1.078 522 A HN 0.451 nan 8.150 nan 0.000 0.644 523 R N -0.607 119.871 120.500 -0.036 0.000 2.673 523 R HA 0.289 4.631 4.340 0.003 0.000 0.281 523 R C 0.586 176.863 176.300 -0.038 0.000 0.991 523 R CA -0.572 55.504 56.100 -0.040 0.000 0.896 523 R CB 1.396 31.659 30.300 -0.061 0.000 1.201 523 R HN 0.610 nan 8.270 nan 0.000 0.457 524 Q N 1.202 120.986 119.800 -0.026 0.000 2.096 524 Q HA 0.005 4.347 4.340 0.003 0.000 0.197 524 Q C -0.524 175.462 176.000 -0.024 0.000 0.964 524 Q CA 1.280 57.072 55.803 -0.019 0.000 0.838 524 Q CB 0.330 29.065 28.738 -0.005 0.000 0.906 524 Q HN 0.504 nan 8.270 nan 0.000 0.444 525 N N 0.957 119.643 118.700 -0.023 0.000 2.362 525 N HA 0.172 4.914 4.740 0.003 0.000 0.298 525 N C -2.178 173.265 175.510 -0.110 0.000 1.048 525 N CA -1.439 51.598 53.050 -0.022 0.000 0.858 525 N CB 1.730 40.249 38.487 0.053 0.000 1.218 525 N HN 0.024 nan 8.380 nan 0.000 0.488 526 P HA -0.043 nan 4.420 nan 0.000 0.220 526 P C -0.613 176.243 177.300 -0.740 0.000 1.152 526 P CA 1.253 64.010 63.100 -0.572 0.000 0.812 526 P CB 0.300 31.490 31.700 -0.850 0.000 0.792 527 F N -0.415 119.496 119.950 -0.064 0.000 2.618 527 F HA 0.543 5.072 4.527 0.002 0.000 0.332 527 F C 0.012 175.619 175.800 -0.322 0.000 1.061 527 F CA -1.111 56.728 58.000 -0.269 0.000 0.974 527 F CB 0.627 39.319 39.000 -0.514 0.000 1.310 527 F HN -0.381 nan 8.300 nan 0.000 0.491 528 D N 0.323 120.572 120.400 -0.251 0.000 2.593 528 D HA 0.521 5.163 4.640 0.003 0.000 0.251 528 D C -1.078 175.015 176.300 -0.344 0.000 1.140 528 D CA -0.090 53.807 54.000 -0.172 0.000 0.855 528 D CB 1.206 41.974 40.800 -0.055 0.000 1.267 528 D HN 0.101 nan 8.370 nan 0.000 0.532 529 F N 0.000 119.986 119.950 0.060 0.000 2.286 529 F HA 0.000 4.529 4.527 0.003 0.000 0.279 529 F CA 0.000 58.019 58.000 0.032 0.000 1.383 529 F CB 0.000 39.017 39.000 0.028 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574