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 1svm_1_C DATA FIRST_RESID 265 DATA SEQUENCE TKQVSWKLVT EYAMETKCDD VLLLLGMYLE FQYSFEMCLK CIKKEQPSHY DATA SEQUENCE KYHEKHYANA AIFADSKNQK TICQQAVDTV LAKKRVDSLQ LTREQMLTNR DATA SEQUENCE FNDLLDRMDI MFGSTGSADI EEWMAGVAWL HCLLPKMDSV VYDFLKCMVY DATA SEQUENCE NIPKKRYWLF KGPIDSGKTT LAAALLELCG GKALNVNLPL DRLNFELGVA DATA SEQUENCE IDQFLVVFED VKGTGGESRD LPSGQGINNL DNLRDYLDGS VKVNLEKKHL DATA SEQUENCE NKRTQIFPPG IVTMNEYSVP KTLQARFVKQ IDFRPKDYLK HCLERSEFLL DATA SEQUENCE EKRIIQSGIA LLLMLIWYRP VAEFAQSIQS RIVEWKERLD KEFSLSVYQK DATA SEQUENCE MKFNVAMGIG VLD 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 265 T HA 0.000 nan 4.350 nan 0.000 0.228 265 T C 0.000 174.715 174.700 0.026 0.000 1.109 265 T CA 0.000 62.112 62.100 0.021 0.000 1.349 265 T CB 0.000 68.880 68.868 0.020 0.000 0.612 266 K N 2.776 123.193 120.400 0.028 0.000 3.898 266 K HA -0.149 4.171 4.320 -0.000 0.000 0.282 266 K C -0.274 176.354 176.600 0.047 0.000 1.014 266 K CA 0.339 56.645 56.287 0.032 0.000 0.848 266 K CB -0.727 31.787 32.500 0.024 0.000 1.469 266 K HN 0.546 nan 8.250 nan 0.000 0.446 267 Q N 0.018 119.855 119.800 0.062 0.000 2.316 267 Q HA 0.426 4.766 4.340 -0.000 0.000 0.264 267 Q C -0.069 176.008 176.000 0.128 0.000 0.987 267 Q CA -0.896 54.961 55.803 0.090 0.000 0.852 267 Q CB 1.984 30.771 28.738 0.082 0.000 1.287 267 Q HN 0.138 nan 8.270 nan 0.000 0.448 268 V N 2.423 122.440 119.914 0.171 0.000 2.763 268 V HA 0.092 4.212 4.120 -0.000 0.000 0.306 268 V C -0.046 176.223 176.094 0.292 0.000 1.059 268 V CA 0.322 62.754 62.300 0.220 0.000 1.138 268 V CB 1.240 33.202 31.823 0.233 0.000 0.940 268 V HN 0.923 nan 8.190 nan 0.000 0.489 269 S N 6.707 122.556 115.700 0.249 0.000 2.411 269 S HA 0.214 4.684 4.470 -0.000 0.000 0.294 269 S C 0.324 175.106 174.600 0.305 0.000 1.115 269 S CA -0.514 57.841 58.200 0.258 0.000 1.071 269 S CB 0.183 63.485 63.200 0.169 0.000 0.967 269 S HN 0.795 nan 8.310 nan 0.000 0.488 270 W N 4.217 125.540 121.300 0.038 0.000 2.388 270 W HA 0.072 4.732 4.660 -0.000 0.000 0.294 270 W C 2.298 178.815 176.519 -0.004 0.000 1.212 270 W CA 0.475 57.829 57.345 0.014 0.000 1.271 270 W CB -0.361 29.109 29.460 0.017 0.000 1.126 270 W HN 0.648 nan 8.180 nan 0.000 0.535 271 K N 0.287 120.839 120.400 0.253 0.000 2.097 271 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 271 K C 1.933 178.611 176.600 0.130 0.000 1.049 271 K CA 1.249 57.627 56.287 0.152 0.000 0.933 271 K CB -0.442 32.125 32.500 0.113 0.000 0.717 271 K HN 0.135 nan 8.250 nan 0.000 0.442 272 L N 0.131 121.444 121.223 0.149 0.000 2.093 272 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 272 L C 2.213 179.200 176.870 0.195 0.000 1.085 272 L CA 0.710 55.680 54.840 0.217 0.000 0.755 272 L CB -0.202 42.006 42.059 0.249 0.000 0.904 272 L HN 0.050 nan 8.230 nan 0.000 0.435 273 V N -0.754 119.119 119.914 -0.069 0.000 2.358 273 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 273 V C 2.517 178.519 176.094 -0.154 0.000 1.047 273 V CA 2.232 64.279 62.300 -0.422 0.000 1.035 273 V CB -0.727 30.678 31.823 -0.696 0.000 0.658 273 V HN 0.461 nan 8.190 nan 0.000 0.452 274 T N -0.377 114.148 114.554 -0.049 0.000 2.746 274 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 274 T C 1.877 176.580 174.700 0.006 0.000 1.039 274 T CA 1.850 63.942 62.100 -0.013 0.000 1.142 274 T CB -0.214 68.678 68.868 0.040 0.000 0.866 274 T HN 0.691 nan 8.240 nan 0.000 0.444 275 E N -0.157 120.085 120.200 0.069 0.000 2.077 275 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 275 E C 2.046 178.687 176.600 0.068 0.000 0.989 275 E CA 1.068 57.526 56.400 0.096 0.000 0.800 275 E CB -0.275 29.529 29.700 0.173 0.000 0.746 275 E HN 0.621 nan 8.360 nan 0.000 0.452 276 Y N 0.824 121.092 120.300 -0.054 0.000 2.181 276 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 276 Y C 2.087 177.839 175.900 -0.245 0.000 1.146 276 Y CA 1.733 59.688 58.100 -0.242 0.000 1.164 276 Y CB -0.683 37.551 38.460 -0.377 0.000 0.982 276 Y HN 0.145 nan 8.280 nan 0.000 0.515 277 A N 0.357 122.994 122.820 -0.305 0.000 1.902 277 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 277 A C 2.236 179.651 177.584 -0.281 0.000 1.181 277 A CA 1.964 53.799 52.037 -0.336 0.000 0.623 277 A CB -0.684 18.216 19.000 -0.168 0.000 0.818 277 A HN 0.493 nan 8.150 nan 0.000 0.443 278 M N -0.212 119.284 119.600 -0.174 0.000 2.086 278 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 278 M C 1.934 178.154 176.300 -0.134 0.000 1.067 278 M CA 1.549 56.781 55.300 -0.115 0.000 1.116 278 M CB -1.478 31.093 32.600 -0.049 0.000 1.348 278 M HN 0.529 nan 8.290 nan 0.000 0.407 279 E N -0.430 119.674 120.200 -0.160 0.000 2.204 279 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 279 E C 1.562 178.046 176.600 -0.193 0.000 0.989 279 E CA 1.703 58.036 56.400 -0.112 0.000 0.824 279 E CB -0.142 29.558 29.700 -0.001 0.000 0.756 279 E HN 0.609 nan 8.360 nan 0.000 0.477 280 T N -1.908 112.400 114.554 -0.409 0.000 3.105 280 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 280 T C 0.389 174.943 174.700 -0.244 0.000 1.047 280 T CA -0.396 61.475 62.100 -0.380 0.000 0.944 280 T CB -0.059 68.400 68.868 -0.680 0.000 1.016 280 T HN -0.013 nan 8.240 nan 0.000 0.544 281 K N 0.087 120.369 120.400 -0.196 0.000 3.177 281 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 281 K C -0.123 176.398 176.600 -0.132 0.000 0.937 281 K CA 0.222 56.431 56.287 -0.130 0.000 0.702 281 K CB -2.461 29.990 32.500 -0.082 0.000 1.365 281 K HN 0.608 nan 8.250 nan 0.000 0.466 282 C N 2.650 121.844 119.300 -0.178 0.000 2.281 282 C HA 0.188 4.648 4.460 -0.000 0.000 0.336 282 C C 1.039 175.969 174.990 -0.100 0.000 1.217 282 C CA -0.254 58.677 59.018 -0.144 0.000 1.730 282 C CB -0.073 27.553 27.740 -0.191 0.000 2.338 282 C HN 0.586 nan 8.230 nan 0.000 0.521 283 D N 3.086 123.445 120.400 -0.068 0.000 2.501 283 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 283 D C -0.246 176.033 176.300 -0.035 0.000 1.198 283 D CA 0.064 54.035 54.000 -0.048 0.000 0.830 283 D CB -0.074 40.704 40.800 -0.038 0.000 1.014 283 D HN 0.593 nan 8.370 nan 0.000 0.496 284 D N 0.917 121.295 120.400 -0.038 0.000 2.453 284 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 284 D C 1.386 177.672 176.300 -0.024 0.000 1.088 284 D CA -0.646 53.339 54.000 -0.025 0.000 0.854 284 D CB 2.207 42.994 40.800 -0.021 0.000 1.076 284 D HN -0.233 nan 8.370 nan 0.000 0.533 285 V N 4.458 124.361 119.914 -0.018 0.000 2.282 285 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 285 V C 2.558 178.648 176.094 -0.008 0.000 1.057 285 V CA 1.436 63.726 62.300 -0.017 0.000 1.032 285 V CB -0.458 31.358 31.823 -0.011 0.000 0.645 285 V HN 0.627 nan 8.190 nan 0.000 0.447 286 L N -0.968 120.253 121.223 -0.003 0.000 2.056 286 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 286 L C 2.457 179.328 176.870 0.002 0.000 1.078 286 L CA 1.190 56.032 54.840 0.003 0.000 0.749 286 L CB -0.553 41.508 42.059 0.004 0.000 0.901 286 L HN 0.353 nan 8.230 nan 0.000 0.433 287 L N -0.127 121.094 121.223 -0.004 0.000 2.017 287 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 287 L C 2.327 179.197 176.870 0.000 0.000 1.073 287 L CA 1.630 56.467 54.840 -0.005 0.000 0.745 287 L CB -0.595 41.457 42.059 -0.011 0.000 0.894 287 L HN 0.116 nan 8.230 nan 0.000 0.432 288 L N -0.819 120.402 121.223 -0.004 0.000 2.012 288 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 288 L C 2.366 179.237 176.870 0.001 0.000 1.073 288 L CA 2.051 56.897 54.840 0.010 0.000 0.748 288 L CB -1.020 41.019 42.059 -0.034 0.000 0.891 288 L HN 0.422 nan 8.230 nan 0.000 0.431 289 L N -0.159 121.069 121.223 0.008 0.000 2.012 289 L HA -0.043 4.296 4.340 -0.000 0.000 0.210 289 L C 2.326 179.221 176.870 0.042 0.000 1.073 289 L CA 2.220 57.098 54.840 0.063 0.000 0.748 289 L CB -1.496 40.611 42.059 0.081 0.000 0.891 289 L HN 0.316 nan 8.230 nan 0.000 0.431 290 G N -0.864 107.939 108.800 0.006 0.000 2.418 290 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 290 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 290 G C 1.472 176.312 174.900 -0.101 0.000 1.158 290 G CA 1.032 46.118 45.100 -0.023 0.000 0.771 290 G HN 0.309 nan 8.290 nan 0.000 0.545 291 M N -0.615 118.915 119.600 -0.117 0.000 2.086 291 M HA 0.022 4.502 4.480 -0.000 0.000 0.261 291 M C 2.353 178.234 176.300 -0.698 0.000 1.067 291 M CA 0.884 56.020 55.300 -0.274 0.000 1.116 291 M CB -1.245 31.331 32.600 -0.040 0.000 1.348 291 M HN 0.310 nan 8.290 nan 0.000 0.407 292 Y N 0.986 120.899 120.300 -0.645 0.000 2.224 292 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 292 Y C 2.259 177.816 175.900 -0.573 0.000 1.146 292 Y CA 1.423 59.047 58.100 -0.793 0.000 1.182 292 Y CB -0.433 37.573 38.460 -0.756 0.000 0.983 292 Y HN 0.114 nan 8.280 nan 0.000 0.524 293 L N -0.300 120.795 121.223 -0.214 0.000 2.265 293 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 293 L C 2.034 178.738 176.870 -0.277 0.000 1.117 293 L CA 1.276 56.048 54.840 -0.113 0.000 0.782 293 L CB -0.415 41.657 42.059 0.021 0.000 0.914 293 L HN 0.304 nan 8.230 nan 0.000 0.441 294 E N -0.271 119.692 120.200 -0.395 0.000 2.208 294 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 294 E C 1.606 178.025 176.600 -0.302 0.000 0.988 294 E CA 0.833 57.072 56.400 -0.269 0.000 0.828 294 E CB 0.012 29.561 29.700 -0.252 0.000 0.763 294 E HN 0.415 nan 8.360 nan 0.000 0.478 295 F N 1.319 121.011 119.950 -0.430 0.000 2.802 295 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 295 F C 2.246 177.958 175.800 -0.147 0.000 1.168 295 F CA 0.294 57.987 58.000 -0.511 0.000 1.433 295 F CB -0.602 38.042 39.000 -0.592 0.000 1.115 295 F HN 0.025 nan 8.300 nan 0.000 0.582 296 Q N -0.240 119.457 119.800 -0.172 0.000 2.119 296 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 296 Q C -0.035 175.908 176.000 -0.095 0.000 0.972 296 Q CA 1.136 56.773 55.803 -0.276 0.000 0.847 296 Q CB 0.034 28.390 28.738 -0.636 0.000 0.903 296 Q HN 0.311 nan 8.270 nan 0.000 0.433 297 Y N 0.124 120.660 120.300 0.393 0.000 2.374 297 Y HA 0.215 4.765 4.550 -0.000 0.000 0.322 297 Y C 0.546 176.733 175.900 0.478 0.000 1.275 297 Y CA -1.014 57.331 58.100 0.407 0.000 1.307 297 Y CB 0.666 39.281 38.460 0.259 0.000 1.282 297 Y HN -0.123 nan 8.280 nan 0.000 0.509 298 S N 1.056 116.974 115.700 0.362 0.000 2.561 298 S HA -0.143 4.327 4.470 -0.000 0.000 0.294 298 S C 0.786 175.289 174.600 -0.162 0.000 1.294 298 S CA -0.229 57.889 58.200 -0.136 0.000 1.055 298 S CB -0.129 63.039 63.200 -0.054 0.000 0.819 298 S HN 0.617 nan 8.310 nan 0.000 0.503 299 F N 4.224 123.767 119.950 -0.679 0.000 2.416 299 F HA 0.181 4.708 4.527 -0.000 0.000 0.296 299 F C 1.577 177.173 175.800 -0.340 0.000 1.099 299 F CA 1.078 58.648 58.000 -0.717 0.000 1.427 299 F CB -0.417 38.145 39.000 -0.730 0.000 1.079 299 F HN 0.676 nan 8.300 nan 0.000 0.536 300 E N 0.710 120.617 120.200 -0.489 0.000 2.015 300 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 300 E C 1.145 177.551 176.600 -0.324 0.000 0.991 300 E CA 1.634 57.759 56.400 -0.458 0.000 0.802 300 E CB -0.474 29.078 29.700 -0.247 0.000 0.759 300 E HN 0.300 nan 8.360 nan 0.000 0.447 301 M N 0.337 119.827 119.600 -0.183 0.000 3.310 301 M HA 0.145 4.625 4.480 -0.000 0.000 0.233 301 M C -0.675 175.597 176.300 -0.046 0.000 1.267 301 M CA -0.055 55.183 55.300 -0.102 0.000 1.301 301 M CB 0.459 33.026 32.600 -0.055 0.000 1.186 301 M HN -0.002 nan 8.290 nan 0.000 0.515 302 C N 1.825 121.087 119.300 -0.063 0.000 2.264 302 C HA 0.427 4.887 4.460 -0.000 0.000 0.322 302 C C 1.852 176.879 174.990 0.063 0.000 1.210 302 C CA -0.992 58.077 59.018 0.084 0.000 1.539 302 C CB -0.814 27.084 27.740 0.263 0.000 2.167 302 C HN 0.942 nan 8.230 nan 0.000 0.463 303 L N 4.071 125.325 121.223 0.051 0.000 2.083 303 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 303 L C 2.401 179.310 176.870 0.066 0.000 1.083 303 L CA 1.505 56.362 54.840 0.030 0.000 0.752 303 L CB -0.720 41.344 42.059 0.009 0.000 0.899 303 L HN 0.625 nan 8.230 nan 0.000 0.433 304 K N 0.178 120.638 120.400 0.100 0.000 2.034 304 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 304 K C 2.171 178.936 176.600 0.274 0.000 1.051 304 K CA 2.202 58.551 56.287 0.104 0.000 0.931 304 K CB -0.526 31.899 32.500 -0.126 0.000 0.715 304 K HN 0.479 nan 8.250 nan 0.000 0.446 305 C N 0.220 119.757 119.300 0.394 0.000 2.473 305 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 305 C C 2.554 177.607 174.990 0.105 0.000 1.250 305 C CA 0.109 59.361 59.018 0.389 0.000 1.713 305 C CB -0.627 27.379 27.740 0.443 0.000 2.066 305 C HN 0.492 nan 8.230 nan 0.000 0.474 306 I N 1.425 122.012 120.570 0.027 0.000 2.315 306 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 306 I C 2.001 178.085 176.117 -0.055 0.000 1.125 306 I CA 1.805 63.077 61.300 -0.048 0.000 1.392 306 I CB -0.309 37.652 38.000 -0.065 0.000 1.065 306 I HN 0.148 nan 8.210 nan 0.000 0.424 307 K N 0.094 120.482 120.400 -0.019 0.000 2.417 307 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 307 K C 1.006 177.585 176.600 -0.035 0.000 1.023 307 K CA 0.137 56.410 56.287 -0.023 0.000 1.122 307 K CB 0.113 32.616 32.500 0.005 0.000 0.850 307 K HN 0.070 nan 8.250 nan 0.000 0.521 308 K N -0.366 119.977 120.400 -0.095 0.000 6.935 308 K HA -0.368 3.952 4.320 -0.000 0.000 0.336 308 K C 0.691 177.449 176.600 0.263 0.000 0.625 308 K CA 2.219 58.373 56.287 -0.222 0.000 1.145 308 K CB -1.236 31.057 32.500 -0.345 0.000 0.792 308 K HN 0.344 nan 8.250 nan 0.000 0.936 309 E N -0.913 119.412 120.200 0.210 0.000 4.120 309 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 309 E C -0.289 176.477 176.600 0.276 0.000 1.227 309 E CA 2.101 58.626 56.400 0.209 0.000 2.327 309 E CB -0.870 28.919 29.700 0.148 0.000 1.820 309 E HN 0.541 nan 8.360 nan 0.000 0.383 310 Q N 0.186 120.199 119.800 0.354 0.000 2.309 310 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 310 Q C -2.283 173.710 176.000 -0.011 0.000 1.023 310 Q CA -1.652 54.278 55.803 0.211 0.000 0.758 310 Q CB 1.784 30.622 28.738 0.166 0.000 1.247 310 Q HN 0.073 nan 8.270 nan 0.000 0.455 311 P HA -0.186 nan 4.420 nan 0.000 0.215 311 P C 1.330 178.488 177.300 -0.236 0.000 1.153 311 P CA 1.534 64.187 63.100 -0.745 0.000 0.853 311 P CB 0.282 31.825 31.700 -0.262 0.000 0.788 312 S N -2.319 113.417 115.700 0.061 0.000 2.493 312 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 312 S C 1.803 176.702 174.600 0.499 0.000 0.991 312 S CA 1.380 59.740 58.200 0.267 0.000 0.957 312 S CB -1.136 62.148 63.200 0.140 0.000 0.756 312 S HN 0.295 nan 8.310 nan 0.000 0.521 313 H N 0.783 120.020 119.070 0.279 0.000 2.336 313 H HA 0.134 4.690 4.556 -0.000 0.000 0.307 313 H C 1.915 177.508 175.328 0.441 0.000 1.056 313 H CA 0.758 57.079 56.048 0.454 0.000 1.471 313 H CB -0.697 29.252 29.762 0.312 0.000 1.502 313 H HN 0.395 nan 8.280 nan 0.000 0.630 314 Y N 0.886 121.430 120.300 0.407 0.000 2.315 314 Y HA 0.035 4.585 4.550 -0.000 0.000 0.288 314 Y C 1.459 177.406 175.900 0.078 0.000 1.154 314 Y CA 0.966 59.231 58.100 0.275 0.000 1.229 314 Y CB -0.508 38.137 38.460 0.308 0.000 0.980 314 Y HN 0.071 nan 8.280 nan 0.000 0.540 315 K N -0.782 119.537 120.400 -0.135 0.000 2.487 315 K HA 0.027 4.347 4.320 -0.000 0.000 0.192 315 K C -0.113 176.081 176.600 -0.677 0.000 1.027 315 K CA 0.695 56.766 56.287 -0.359 0.000 1.054 315 K CB -0.083 32.053 32.500 -0.606 0.000 0.824 315 K HN 0.508 nan 8.250 nan 0.000 0.510 316 Y N -2.623 117.590 120.300 -0.145 0.000 2.459 316 Y HA 0.070 4.620 4.550 -0.000 0.000 0.271 316 Y C 1.819 177.284 175.900 -0.725 0.000 1.063 316 Y CA -0.510 57.415 58.100 -0.291 0.000 1.216 316 Y CB -0.136 38.239 38.460 -0.141 0.000 1.335 316 Y HN 0.146 nan 8.280 nan 0.000 0.550 317 H N 1.327 119.917 119.070 -0.800 0.000 2.321 317 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 317 H C 2.209 177.169 175.328 -0.615 0.000 1.102 317 H CA 2.033 57.581 56.048 -0.834 0.000 1.266 317 H CB 0.299 29.901 29.762 -0.267 0.000 1.363 317 H HN 0.499 nan 8.280 nan 0.000 0.492 318 E N 0.609 120.318 120.200 -0.817 0.000 2.051 318 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 318 E C 2.360 178.667 176.600 -0.488 0.000 0.991 318 E CA 1.345 57.089 56.400 -1.093 0.000 0.799 318 E CB -0.070 28.626 29.700 -1.675 0.000 0.748 318 E HN 0.388 nan 8.360 nan 0.000 0.449 319 K N -0.627 119.523 120.400 -0.417 0.000 2.147 319 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 319 K C 1.498 177.843 176.600 -0.424 0.000 1.049 319 K CA 1.383 57.460 56.287 -0.350 0.000 0.936 319 K CB -0.000 32.312 32.500 -0.313 0.000 0.722 319 K HN 0.331 nan 8.250 nan 0.000 0.446 320 H N -1.524 117.366 119.070 -0.300 0.000 2.586 320 H HA -0.031 4.525 4.556 -0.000 0.000 0.273 320 H C 1.059 176.277 175.328 -0.183 0.000 0.997 320 H CA 0.083 55.962 56.048 -0.282 0.000 1.177 320 H CB 0.306 29.724 29.762 -0.573 0.000 1.471 320 H HN 0.250 nan 8.280 nan 0.000 0.538 321 Y N 2.483 122.720 120.300 -0.105 0.000 2.081 321 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 321 Y C 2.522 178.435 175.900 0.023 0.000 1.163 321 Y CA 1.870 59.983 58.100 0.021 0.000 1.135 321 Y CB -0.494 37.979 38.460 0.020 0.000 0.970 321 Y HN 0.138 nan 8.280 nan 0.000 0.498 322 A N 0.170 122.855 122.820 -0.225 0.000 1.883 322 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 322 A C 2.204 179.704 177.584 -0.140 0.000 1.186 322 A CA 2.128 54.004 52.037 -0.269 0.000 0.624 322 A CB -1.185 17.762 19.000 -0.089 0.000 0.822 322 A HN 0.630 nan 8.150 nan 0.000 0.444 323 N N -0.040 118.649 118.700 -0.018 0.000 2.142 323 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 323 N C 1.714 177.333 175.510 0.182 0.000 1.023 323 N CA 1.754 54.875 53.050 0.119 0.000 0.852 323 N CB -0.360 38.269 38.487 0.236 0.000 0.998 323 N HN 0.363 nan 8.380 nan 0.000 0.424 324 A N 0.280 123.136 122.820 0.061 0.000 1.933 324 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 324 A C 2.321 179.932 177.584 0.045 0.000 1.175 324 A CA 1.786 53.835 52.037 0.020 0.000 0.628 324 A CB -1.156 17.698 19.000 -0.243 0.000 0.814 324 A HN 0.409 nan 8.150 nan 0.000 0.444 325 A N 0.148 122.895 122.820 -0.121 0.000 1.908 325 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 325 A C 2.001 179.569 177.584 -0.026 0.000 1.181 325 A CA 1.760 53.709 52.037 -0.147 0.000 0.627 325 A CB -0.480 18.317 19.000 -0.338 0.000 0.818 325 A HN 0.425 nan 8.150 nan 0.000 0.445 326 I N -1.682 118.900 120.570 0.020 0.000 2.286 326 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 326 I C 2.326 178.507 176.117 0.106 0.000 1.104 326 I CA 1.070 62.406 61.300 0.058 0.000 1.397 326 I CB -1.588 36.459 38.000 0.078 0.000 1.072 326 I HN 0.434 nan 8.210 nan 0.000 0.417 327 F N 2.474 122.441 119.950 0.030 0.000 2.154 327 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 327 F C 2.478 178.277 175.800 -0.003 0.000 1.087 327 F CA 1.732 59.752 58.000 0.034 0.000 1.274 327 F CB -0.197 38.894 39.000 0.153 0.000 1.009 327 F HN 0.053 nan 8.300 nan 0.000 0.485 328 A N -0.695 122.182 122.820 0.094 0.000 2.070 328 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 328 A C 1.504 179.031 177.584 -0.095 0.000 1.159 328 A CA 2.034 54.056 52.037 -0.026 0.000 0.656 328 A CB -0.803 18.193 19.000 -0.007 0.000 0.800 328 A HN 0.502 nan 8.150 nan 0.000 0.453 329 D N -1.320 119.031 120.400 -0.082 0.000 2.379 329 D HA 0.144 4.784 4.640 -0.000 0.000 0.208 329 D C 0.794 177.032 176.300 -0.104 0.000 1.065 329 D CA 0.323 54.280 54.000 -0.071 0.000 0.848 329 D CB 0.277 41.060 40.800 -0.028 0.000 0.949 329 D HN 0.279 nan 8.370 nan 0.000 0.509 330 S N 0.262 115.852 115.700 -0.182 0.000 2.579 330 S HA 0.080 4.550 4.470 -0.000 0.000 0.275 330 S C 0.924 175.407 174.600 -0.194 0.000 1.345 330 S CA -0.126 57.960 58.200 -0.190 0.000 1.031 330 S CB 0.698 63.718 63.200 -0.300 0.000 0.892 330 S HN 0.011 nan 8.310 nan 0.000 0.529 331 K N 2.092 122.419 120.400 -0.121 0.000 2.373 331 K HA 0.254 4.574 4.320 -0.000 0.000 0.202 331 K C -0.124 176.418 176.600 -0.098 0.000 1.025 331 K CA -0.131 56.099 56.287 -0.096 0.000 1.115 331 K CB 0.182 32.656 32.500 -0.044 0.000 0.858 331 K HN 0.426 nan 8.250 nan 0.000 0.525 332 N N 1.275 119.890 118.700 -0.142 0.000 2.517 332 N HA 0.071 4.811 4.740 -0.000 0.000 0.285 332 N C 0.375 175.728 175.510 -0.262 0.000 1.528 332 N CA 0.049 53.022 53.050 -0.129 0.000 0.892 332 N CB 0.985 39.467 38.487 -0.009 0.000 1.356 332 N HN 0.186 nan 8.380 nan 0.000 0.495 333 Q N 0.986 120.577 119.800 -0.347 0.000 2.045 333 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 333 Q C 1.892 177.801 176.000 -0.152 0.000 0.991 333 Q CA 1.624 57.166 55.803 -0.435 0.000 0.851 333 Q CB 0.091 28.508 28.738 -0.536 0.000 0.911 333 Q HN 0.268 nan 8.270 nan 0.000 0.418 334 K N -0.092 120.242 120.400 -0.111 0.000 2.097 334 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 334 K C 2.052 178.602 176.600 -0.084 0.000 1.049 334 K CA 1.583 57.834 56.287 -0.059 0.000 0.933 334 K CB 0.046 32.524 32.500 -0.037 0.000 0.717 334 K HN 0.127 nan 8.250 nan 0.000 0.442 335 T N 1.470 115.958 114.554 -0.110 0.000 2.746 335 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 335 T C 1.778 176.318 174.700 -0.267 0.000 1.039 335 T CA 1.496 63.541 62.100 -0.093 0.000 1.142 335 T CB -0.148 68.720 68.868 0.001 0.000 0.866 335 T HN 0.191 nan 8.240 nan 0.000 0.444 336 I N 0.697 120.918 120.570 -0.581 0.000 2.226 336 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 336 I C 2.601 178.491 176.117 -0.378 0.000 1.100 336 I CA 0.888 61.628 61.300 -0.933 0.000 1.374 336 I CB -0.472 36.965 38.000 -0.938 0.000 1.057 336 I HN 0.325 nan 8.210 nan 0.000 0.413 337 C N -0.014 119.166 119.300 -0.200 0.000 2.435 337 C HA -0.120 4.340 4.460 -0.000 0.000 0.279 337 C C 2.830 177.770 174.990 -0.083 0.000 1.321 337 C CA 0.435 59.376 59.018 -0.128 0.000 1.752 337 C CB -0.918 26.789 27.740 -0.055 0.000 1.959 337 C HN 0.515 nan 8.230 nan 0.000 0.500 338 Q N 0.619 120.382 119.800 -0.062 0.000 2.050 338 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 338 Q C 2.188 178.195 176.000 0.012 0.000 0.980 338 Q CA 1.648 57.442 55.803 -0.015 0.000 0.840 338 Q CB -0.612 28.130 28.738 0.007 0.000 0.898 338 Q HN 0.789 nan 8.270 nan 0.000 0.424 339 Q N -0.504 119.322 119.800 0.044 0.000 2.167 339 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 339 Q C 1.837 177.871 176.000 0.057 0.000 0.970 339 Q CA 1.334 57.201 55.803 0.106 0.000 0.855 339 Q CB -0.028 28.876 28.738 0.276 0.000 0.911 339 Q HN 0.338 nan 8.270 nan 0.000 0.438 340 A N -0.134 122.687 122.820 0.003 0.000 1.873 340 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 340 A C 2.196 179.759 177.584 -0.034 0.000 1.186 340 A CA 1.473 53.492 52.037 -0.029 0.000 0.616 340 A CB -0.769 18.173 19.000 -0.098 0.000 0.823 340 A HN 0.301 nan 8.150 nan 0.000 0.442 341 V N 0.701 120.592 119.914 -0.037 0.000 2.407 341 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 341 V C 2.059 178.142 176.094 -0.018 0.000 1.055 341 V CA 2.268 64.547 62.300 -0.035 0.000 1.049 341 V CB -0.760 31.045 31.823 -0.031 0.000 0.662 341 V HN 0.502 nan 8.190 nan 0.000 0.455 342 D N -0.296 120.104 120.400 -0.001 0.000 2.178 342 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 342 D C 2.249 178.551 176.300 0.005 0.000 0.980 342 D CA 1.665 55.669 54.000 0.007 0.000 0.842 342 D CB -0.270 40.544 40.800 0.024 0.000 0.948 342 D HN 0.394 nan 8.370 nan 0.000 0.472 343 T N 0.327 114.884 114.554 0.006 0.000 2.821 343 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 343 T C 2.240 176.934 174.700 -0.011 0.000 1.046 343 T CA 0.545 62.647 62.100 0.004 0.000 1.139 343 T CB -0.135 68.739 68.868 0.010 0.000 0.871 343 T HN -0.012 nan 8.240 nan 0.000 0.454 344 V N 1.506 121.406 119.914 -0.023 0.000 2.358 344 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 344 V C 2.464 178.543 176.094 -0.025 0.000 1.047 344 V CA 1.333 63.613 62.300 -0.034 0.000 1.035 344 V CB -0.628 31.162 31.823 -0.054 0.000 0.658 344 V HN 0.440 nan 8.190 nan 0.000 0.452 345 L N 0.100 121.311 121.223 -0.020 0.000 2.083 345 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 345 L C 2.711 179.574 176.870 -0.012 0.000 1.083 345 L CA 1.488 56.318 54.840 -0.015 0.000 0.752 345 L CB -0.783 41.269 42.059 -0.011 0.000 0.899 345 L HN 0.372 nan 8.230 nan 0.000 0.433 346 A N 0.200 123.015 122.820 -0.008 0.000 1.930 346 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 346 A C 2.304 179.883 177.584 -0.008 0.000 1.175 346 A CA 1.852 53.886 52.037 -0.006 0.000 0.627 346 A CB -0.341 18.659 19.000 -0.001 0.000 0.815 346 A HN 0.219 nan 8.150 nan 0.000 0.443 347 K N 0.338 120.732 120.400 -0.010 0.000 2.057 347 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 347 K C 1.817 178.410 176.600 -0.012 0.000 1.049 347 K CA 1.597 57.878 56.287 -0.011 0.000 0.931 347 K CB -0.142 32.349 32.500 -0.014 0.000 0.714 347 K HN 0.262 nan 8.250 nan 0.000 0.440 348 K N 0.388 120.780 120.400 -0.014 0.000 2.057 348 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 348 K C 2.292 178.885 176.600 -0.012 0.000 1.049 348 K CA 1.501 57.781 56.287 -0.013 0.000 0.931 348 K CB -0.334 32.157 32.500 -0.015 0.000 0.714 348 K HN 0.173 nan 8.250 nan 0.000 0.440 349 R N 1.069 121.561 120.500 -0.013 0.000 2.073 349 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 349 R C 2.204 178.496 176.300 -0.014 0.000 1.134 349 R CA 1.159 57.251 56.100 -0.014 0.000 0.952 349 R CB -0.479 29.813 30.300 -0.013 0.000 0.850 349 R HN -0.068 nan 8.270 nan 0.000 0.433 350 V N 1.389 121.296 119.914 -0.011 0.000 2.287 350 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 350 V C 1.660 177.747 176.094 -0.012 0.000 1.053 350 V CA 2.271 64.564 62.300 -0.011 0.000 1.027 350 V CB -0.564 31.254 31.823 -0.009 0.000 0.646 350 V HN 0.404 nan 8.190 nan 0.000 0.447 351 D N 0.450 120.844 120.400 -0.010 0.000 2.123 351 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 351 D C 2.427 178.722 176.300 -0.007 0.000 0.992 351 D CA 1.840 55.835 54.000 -0.008 0.000 0.833 351 D CB -0.418 40.378 40.800 -0.006 0.000 0.954 351 D HN 0.604 nan 8.370 nan 0.000 0.455 352 S N -0.155 115.540 115.700 -0.009 0.000 2.419 352 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 352 S C 2.049 176.634 174.600 -0.025 0.000 1.016 352 S CA 0.647 58.838 58.200 -0.014 0.000 0.974 352 S CB -0.413 62.774 63.200 -0.022 0.000 0.786 352 S HN 0.253 nan 8.310 nan 0.000 0.492 353 L N -0.220 120.989 121.223 -0.023 0.000 2.463 353 L HA 0.243 4.583 4.340 -0.000 0.000 0.219 353 L C 2.536 179.391 176.870 -0.024 0.000 1.088 353 L CA 0.568 55.393 54.840 -0.026 0.000 0.849 353 L CB -0.112 41.934 42.059 -0.022 0.000 1.012 353 L HN 0.326 nan 8.230 nan 0.000 0.468 354 Q N -0.760 119.028 119.800 -0.020 0.000 2.280 354 Q HA 0.277 4.617 4.340 -0.000 0.000 0.228 354 Q C 0.106 176.094 176.000 -0.020 0.000 0.857 354 Q CA -0.089 55.703 55.803 -0.019 0.000 0.939 354 Q CB 1.068 29.797 28.738 -0.015 0.000 1.114 354 Q HN 0.345 nan 8.270 nan 0.000 0.514 355 L N 1.528 122.741 121.223 -0.018 0.000 2.379 355 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 355 L C 0.681 177.537 176.870 -0.023 0.000 1.084 355 L CA -0.713 54.117 54.840 -0.018 0.000 0.802 355 L CB 1.126 43.178 42.059 -0.011 0.000 1.175 355 L HN 0.063 nan 8.230 nan 0.000 0.448 356 T N -1.788 112.748 114.554 -0.031 0.000 2.868 356 T HA 0.191 4.541 4.350 -0.000 0.000 0.292 356 T C 1.057 175.741 174.700 -0.026 0.000 1.028 356 T CA -0.532 61.541 62.100 -0.045 0.000 1.059 356 T CB 0.898 69.730 68.868 -0.060 0.000 0.991 356 T HN 0.534 nan 8.240 nan 0.000 0.531 357 R N 0.235 120.717 120.500 -0.030 0.000 2.152 357 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 357 R C 2.428 178.771 176.300 0.072 0.000 1.117 357 R CA 1.402 57.540 56.100 0.064 0.000 0.981 357 R CB -0.187 30.104 30.300 -0.015 0.000 0.870 357 R HN 0.877 nan 8.270 nan 0.000 0.451 358 E N 1.096 121.273 120.200 -0.038 0.000 2.106 358 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 358 E C 1.777 178.313 176.600 -0.108 0.000 0.984 358 E CA 0.999 57.346 56.400 -0.088 0.000 0.806 358 E CB 0.193 29.836 29.700 -0.094 0.000 0.750 358 E HN 0.368 nan 8.360 nan 0.000 0.458 359 Q N -0.175 119.583 119.800 -0.069 0.000 2.124 359 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 359 Q C 2.257 178.206 176.000 -0.085 0.000 0.977 359 Q CA 1.614 57.378 55.803 -0.065 0.000 0.850 359 Q CB -0.082 28.633 28.738 -0.038 0.000 0.901 359 Q HN 0.400 nan 8.270 nan 0.000 0.429 360 M N 0.196 119.759 119.600 -0.061 0.000 2.080 360 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 360 M C 2.226 178.366 176.300 -0.267 0.000 1.068 360 M CA 1.395 56.647 55.300 -0.080 0.000 1.109 360 M CB -0.301 32.351 32.600 0.087 0.000 1.342 360 M HN 0.262 nan 8.290 nan 0.000 0.405 361 L N -0.346 120.632 121.223 -0.409 0.000 2.046 361 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 361 L C 2.340 178.855 176.870 -0.592 0.000 1.077 361 L CA 1.573 56.015 54.840 -0.664 0.000 0.747 361 L CB -0.569 41.063 42.059 -0.711 0.000 0.896 361 L HN 0.372 nan 8.230 nan 0.000 0.432 362 T N -0.287 114.030 114.554 -0.395 0.000 2.788 362 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 362 T C 1.616 176.270 174.700 -0.078 0.000 1.044 362 T CA 1.335 63.299 62.100 -0.227 0.000 1.139 362 T CB -0.208 68.596 68.868 -0.107 0.000 0.867 362 T HN 0.347 nan 8.240 nan 0.000 0.454 363 N N 0.902 119.550 118.700 -0.086 0.000 2.142 363 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 363 N C 2.017 177.523 175.510 -0.007 0.000 1.023 363 N CA 0.879 53.911 53.050 -0.031 0.000 0.852 363 N CB -0.306 38.157 38.487 -0.041 0.000 0.998 363 N HN 0.209 nan 8.380 nan 0.000 0.424 364 R N 0.526 120.997 120.500 -0.048 0.000 2.081 364 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 364 R C 1.809 178.222 176.300 0.189 0.000 1.131 364 R CA 1.075 57.185 56.100 0.018 0.000 0.960 364 R CB -0.822 29.437 30.300 -0.068 0.000 0.856 364 R HN 0.053 nan 8.270 nan 0.000 0.436 365 F N 1.178 121.093 119.950 -0.059 0.000 2.134 365 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 365 F C 2.012 177.803 175.800 -0.016 0.000 1.097 365 F CA 1.158 59.146 58.000 -0.021 0.000 1.264 365 F CB -0.894 38.126 39.000 0.033 0.000 1.001 365 F HN 0.147 nan 8.300 nan 0.000 0.479 366 N N 0.282 119.101 118.700 0.198 0.000 2.223 366 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 366 N C 1.419 176.973 175.510 0.073 0.000 1.016 366 N CA 1.304 54.424 53.050 0.117 0.000 0.863 366 N CB -0.366 38.176 38.487 0.092 0.000 0.983 366 N HN 0.280 nan 8.380 nan 0.000 0.429 367 D N 0.843 121.279 120.400 0.059 0.000 2.149 367 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 367 D C 2.183 178.486 176.300 0.006 0.000 0.972 367 D CA 0.388 54.405 54.000 0.029 0.000 0.835 367 D CB -0.089 40.721 40.800 0.016 0.000 0.966 367 D HN 0.241 nan 8.370 nan 0.000 0.476 368 L N 0.313 121.534 121.223 -0.004 0.000 2.093 368 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 368 L C 2.523 179.327 176.870 -0.109 0.000 1.085 368 L CA 0.517 55.317 54.840 -0.067 0.000 0.755 368 L CB -0.301 41.699 42.059 -0.099 0.000 0.904 368 L HN 0.019 nan 8.230 nan 0.000 0.435 369 L N -0.451 120.721 121.223 -0.086 0.000 2.131 369 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 369 L C 2.150 179.052 176.870 0.053 0.000 1.092 369 L CA 0.908 55.695 54.840 -0.088 0.000 0.759 369 L CB -0.583 41.473 42.059 -0.004 0.000 0.903 369 L HN 0.275 nan 8.230 nan 0.000 0.435 370 D N 0.104 120.535 120.400 0.052 0.000 2.117 370 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 370 D C 2.341 178.666 176.300 0.042 0.000 0.987 370 D CA 1.114 55.157 54.000 0.071 0.000 0.829 370 D CB -0.073 40.758 40.800 0.051 0.000 0.961 370 D HN 0.256 nan 8.370 nan 0.000 0.460 371 R N -0.179 120.311 120.500 -0.017 0.000 2.075 371 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 371 R C 2.463 178.689 176.300 -0.123 0.000 1.126 371 R CA 0.894 56.952 56.100 -0.071 0.000 0.963 371 R CB -0.241 29.994 30.300 -0.108 0.000 0.858 371 R HN 0.211 nan 8.270 nan 0.000 0.435 372 M N 0.661 120.191 119.600 -0.117 0.000 2.159 372 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 372 M C 1.381 177.847 176.300 0.276 0.000 1.063 372 M CA 1.419 56.673 55.300 -0.076 0.000 1.110 372 M CB -0.153 32.312 32.600 -0.225 0.000 1.374 372 M HN 0.033 nan 8.290 nan 0.000 0.411 373 D N 0.599 121.209 120.400 0.350 0.000 2.123 373 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 373 D C 1.888 178.303 176.300 0.192 0.000 0.992 373 D CA 1.389 55.609 54.000 0.367 0.000 0.833 373 D CB -0.198 40.758 40.800 0.261 0.000 0.954 373 D HN 0.389 nan 8.370 nan 0.000 0.455 374 I N 1.239 121.867 120.570 0.096 0.000 2.162 374 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 374 I C 2.733 178.835 176.117 -0.024 0.000 1.076 374 I CA 0.781 62.112 61.300 0.052 0.000 1.353 374 I CB -0.389 37.641 38.000 0.050 0.000 1.063 374 I HN -0.013 nan 8.210 nan 0.000 0.408 375 M N 0.114 119.603 119.600 -0.184 0.000 2.144 375 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 375 M C 1.286 177.363 176.300 -0.372 0.000 1.067 375 M CA 2.158 57.228 55.300 -0.382 0.000 1.095 375 M CB -0.729 31.432 32.600 -0.733 0.000 1.365 375 M HN 0.035 nan 8.290 nan 0.000 0.406 376 F N 1.339 121.313 119.950 0.041 0.000 2.641 376 F HA 0.516 5.043 4.527 -0.000 0.000 0.302 376 F C 1.462 177.305 175.800 0.071 0.000 1.098 376 F CA -0.484 57.563 58.000 0.079 0.000 1.318 376 F CB -0.534 38.569 39.000 0.172 0.000 1.035 376 F HN 0.140 nan 8.300 nan 0.000 0.551 377 G N -0.799 108.101 108.800 0.166 0.000 2.613 377 G HA2 0.320 4.280 3.960 -0.000 0.000 0.303 377 G HA3 0.320 4.280 3.960 -0.000 0.000 0.303 377 G C 0.855 175.798 174.900 0.072 0.000 1.312 377 G CA -0.237 44.927 45.100 0.107 0.000 1.036 377 G HN 0.044 nan 8.290 nan 0.000 0.513 378 S N -0.427 115.300 115.700 0.045 0.000 2.369 378 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 378 S C 2.588 177.203 174.600 0.025 0.000 1.043 378 S CA 2.349 60.566 58.200 0.028 0.000 1.074 378 S CB -0.664 62.542 63.200 0.010 0.000 0.962 378 S HN 0.939 nan 8.310 nan 0.000 0.433 379 T N 0.131 114.699 114.554 0.023 0.000 3.160 379 T HA 0.262 4.611 4.350 -0.000 0.000 0.257 379 T C 0.786 175.508 174.700 0.036 0.000 1.147 379 T CA 0.377 62.488 62.100 0.019 0.000 1.064 379 T CB -0.476 68.395 68.868 0.006 0.000 0.949 379 T HN 0.326 nan 8.240 nan 0.000 0.526 380 G N 0.000 108.822 108.800 0.037 0.000 2.562 380 G HA2 0.454 4.414 3.960 -0.000 0.000 0.275 380 G HA3 0.454 4.414 3.960 -0.000 0.000 0.275 380 G C 0.284 175.201 174.900 0.027 0.000 1.196 380 G CA -0.604 44.506 45.100 0.017 0.000 0.908 380 G HN 0.282 nan 8.290 nan 0.000 0.524 381 S N -0.515 115.193 115.700 0.013 0.000 2.666 381 S HA 0.431 4.901 4.470 -0.000 0.000 0.239 381 S C 0.923 175.572 174.600 0.083 0.000 1.031 381 S CA 0.191 58.420 58.200 0.048 0.000 1.015 381 S CB 0.675 63.904 63.200 0.048 0.000 0.981 381 S HN 0.959 nan 8.310 nan 0.000 0.547 382 A N 1.802 124.650 122.820 0.047 0.000 2.302 382 A HA 0.562 4.882 4.320 -0.000 0.000 0.285 382 A C -0.498 177.301 177.584 0.357 0.000 1.105 382 A CA -0.281 51.855 52.037 0.165 0.000 0.816 382 A CB 0.339 19.184 19.000 -0.257 0.000 1.067 382 A HN 0.135 nan 8.150 nan 0.000 0.489 383 D N 1.887 122.588 120.400 0.502 0.000 2.441 383 D HA 0.248 4.888 4.640 -0.000 0.000 0.231 383 D C 0.812 177.455 176.300 0.570 0.000 1.073 383 D CA -0.540 53.709 54.000 0.416 0.000 0.850 383 D CB 0.756 41.689 40.800 0.221 0.000 1.062 383 D HN 0.266 nan 8.370 nan 0.000 0.524 384 I N 3.835 124.655 120.570 0.416 0.000 2.236 384 I HA -0.230 3.940 4.170 -0.000 0.000 0.249 384 I C 1.859 178.206 176.117 0.383 0.000 1.102 384 I CA 1.724 63.089 61.300 0.108 0.000 1.365 384 I CB -0.071 37.858 38.000 -0.118 0.000 1.051 384 I HN 0.625 nan 8.210 nan 0.000 0.420 385 E N 0.190 120.632 120.200 0.404 0.000 2.085 385 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 385 E C 2.021 178.762 176.600 0.235 0.000 0.994 385 E CA 1.601 58.251 56.400 0.416 0.000 0.801 385 E CB -0.149 29.715 29.700 0.273 0.000 0.743 385 E HN 0.660 nan 8.360 nan 0.000 0.453 386 E N -0.745 119.575 120.200 0.201 0.000 2.152 386 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 386 E C 1.681 178.419 176.600 0.229 0.000 0.983 386 E CA 0.849 57.330 56.400 0.135 0.000 0.818 386 E CB -0.106 29.541 29.700 -0.088 0.000 0.758 386 E HN 0.437 nan 8.360 nan 0.000 0.467 387 W N 0.330 121.759 121.300 0.215 0.000 2.453 387 W HA -0.030 4.630 4.660 -0.000 0.000 0.289 387 W C 2.236 178.791 176.519 0.061 0.000 1.215 387 W CA 0.339 57.797 57.345 0.188 0.000 1.297 387 W CB -0.249 29.375 29.460 0.274 0.000 1.113 387 W HN 0.081 nan 8.180 nan 0.000 0.551 388 M N 0.686 120.357 119.600 0.119 0.000 2.296 388 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 388 M C 2.055 178.322 176.300 -0.056 0.000 1.064 388 M CA 1.822 57.014 55.300 -0.181 0.000 1.109 388 M CB -0.830 31.276 32.600 -0.824 0.000 1.396 388 M HN -0.035 nan 8.290 nan 0.000 0.430 389 A N -0.838 122.011 122.820 0.049 0.000 1.969 389 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 389 A C 2.293 179.950 177.584 0.122 0.000 1.169 389 A CA 1.573 53.678 52.037 0.114 0.000 0.635 389 A CB -1.563 17.600 19.000 0.273 0.000 0.810 389 A HN 0.565 nan 8.150 nan 0.000 0.445 390 G N -0.572 108.282 108.800 0.089 0.000 2.408 390 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 390 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 390 G C 1.471 176.482 174.900 0.185 0.000 1.150 390 G CA 1.116 46.252 45.100 0.060 0.000 0.776 390 G HN 0.294 nan 8.290 nan 0.000 0.542 391 V N 1.624 121.644 119.914 0.176 0.000 2.343 391 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 391 V C 3.326 179.598 176.094 0.297 0.000 1.051 391 V CA 2.033 64.465 62.300 0.219 0.000 1.036 391 V CB -0.887 31.006 31.823 0.117 0.000 0.654 391 V HN 0.469 nan 8.190 nan 0.000 0.451 392 A N -0.957 122.017 122.820 0.257 0.000 1.883 392 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 392 A C 1.976 179.670 177.584 0.183 0.000 1.186 392 A CA 2.115 54.240 52.037 0.148 0.000 0.624 392 A CB -1.000 17.959 19.000 -0.068 0.000 0.822 392 A HN 0.715 nan 8.150 nan 0.000 0.444 393 W N 0.496 121.816 121.300 0.033 0.000 2.335 393 W HA -0.166 4.494 4.660 -0.000 0.000 0.311 393 W C 1.864 178.415 176.519 0.053 0.000 1.213 393 W CA 1.986 59.345 57.345 0.023 0.000 1.274 393 W CB -0.309 29.132 29.460 -0.033 0.000 1.148 393 W HN 0.264 nan 8.180 nan 0.000 0.498 394 L N -0.651 120.817 121.223 0.408 0.000 2.079 394 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 394 L C 2.316 179.224 176.870 0.064 0.000 1.081 394 L CA 1.721 56.715 54.840 0.257 0.000 0.752 394 L CB -1.005 41.236 42.059 0.303 0.000 0.896 394 L HN 0.039 nan 8.230 nan 0.000 0.433 395 H N -1.574 117.515 119.070 0.032 0.000 2.545 395 H HA -0.080 4.476 4.556 -0.000 0.000 0.282 395 H C 1.851 177.127 175.328 -0.086 0.000 1.020 395 H CA 0.908 56.949 56.048 -0.012 0.000 1.243 395 H CB 0.080 29.905 29.762 0.105 0.000 1.377 395 H HN 0.322 nan 8.280 nan 0.000 0.581 396 C N -0.611 118.607 119.300 -0.136 0.000 2.906 396 C HA 0.162 4.622 4.460 -0.000 0.000 0.274 396 C C 2.347 177.146 174.990 -0.318 0.000 1.257 396 C CA -0.386 58.514 59.018 -0.197 0.000 1.695 396 C CB -0.880 26.762 27.740 -0.163 0.000 1.958 396 C HN 0.516 nan 8.230 nan 0.000 0.619 397 L N 0.376 121.356 121.223 -0.406 0.000 2.072 397 L HA 0.261 4.601 4.340 -0.000 0.000 0.205 397 L C 0.495 177.171 176.870 -0.323 0.000 1.079 397 L CA 2.100 56.691 54.840 -0.415 0.000 0.752 397 L CB -0.036 41.829 42.059 -0.323 0.000 0.906 397 L HN 0.214 nan 8.230 nan 0.000 0.436 398 L N -1.483 119.552 121.223 -0.314 0.000 2.376 398 L HA 0.458 4.798 4.340 -0.000 0.000 0.258 398 L C -2.366 174.330 176.870 -0.290 0.000 1.013 398 L CA -2.043 52.597 54.840 -0.333 0.000 0.822 398 L CB 1.615 43.433 42.059 -0.402 0.000 1.388 398 L HN -0.244 nan 8.230 nan 0.000 0.413 399 P HA 0.148 nan 4.420 nan 0.000 0.271 399 P C -0.934 176.241 177.300 -0.209 0.000 1.216 399 P CA -0.266 62.715 63.100 -0.200 0.000 0.776 399 P CB 0.363 31.976 31.700 -0.145 0.000 0.881 400 K N 0.820 121.091 120.400 -0.215 0.000 3.156 400 K HA -0.255 4.065 4.320 -0.000 0.000 0.266 400 K C 0.890 177.365 176.600 -0.208 0.000 0.966 400 K CA 0.035 56.218 56.287 -0.173 0.000 0.719 400 K CB -1.256 31.206 32.500 -0.063 0.000 1.333 400 K HN 0.374 nan 8.250 nan 0.000 0.468 401 M N 1.953 121.307 119.600 -0.411 0.000 2.108 401 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 401 M C 1.799 178.051 176.300 -0.080 0.000 1.071 401 M CA 2.503 57.641 55.300 -0.270 0.000 1.093 401 M CB -0.190 32.199 32.600 -0.352 0.000 1.345 401 M HN 0.426 nan 8.290 nan 0.000 0.403 402 D N -2.013 118.348 120.400 -0.066 0.000 2.219 402 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 402 D C 1.569 177.939 176.300 0.116 0.000 0.970 402 D CA 1.566 55.586 54.000 0.032 0.000 0.851 402 D CB -0.508 40.230 40.800 -0.104 0.000 0.943 402 D HN 0.413 nan 8.370 nan 0.000 0.488 403 S N -0.018 115.736 115.700 0.090 0.000 2.414 403 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 403 S C 2.296 177.038 174.600 0.237 0.000 1.022 403 S CA 0.189 58.487 58.200 0.164 0.000 0.958 403 S CB 0.094 63.357 63.200 0.104 0.000 0.797 403 S HN 0.153 nan 8.310 nan 0.000 0.493 404 V N 1.592 121.612 119.914 0.177 0.000 2.295 404 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 404 V C 2.300 178.598 176.094 0.339 0.000 1.049 404 V CA 1.512 63.977 62.300 0.276 0.000 1.024 404 V CB -0.679 31.234 31.823 0.149 0.000 0.648 404 V HN 0.332 nan 8.190 nan 0.000 0.447 405 V N -1.000 119.056 119.914 0.236 0.000 2.343 405 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 405 V C 2.193 178.446 176.094 0.264 0.000 1.051 405 V CA 2.423 64.862 62.300 0.231 0.000 1.036 405 V CB -0.804 31.135 31.823 0.192 0.000 0.654 405 V HN 0.655 nan 8.190 nan 0.000 0.451 406 Y N 1.555 121.945 120.300 0.149 0.000 2.145 406 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 406 Y C 2.363 178.336 175.900 0.122 0.000 1.145 406 Y CA 2.096 60.261 58.100 0.108 0.000 1.148 406 Y CB -0.391 38.116 38.460 0.077 0.000 0.981 406 Y HN 0.318 nan 8.280 nan 0.000 0.507 407 D N -0.362 120.175 120.400 0.229 0.000 2.144 407 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 407 D C 1.997 178.364 176.300 0.111 0.000 0.984 407 D CA 1.430 55.561 54.000 0.218 0.000 0.834 407 D CB -0.771 40.317 40.800 0.480 0.000 0.955 407 D HN 0.432 nan 8.370 nan 0.000 0.465 408 F N 1.328 121.155 119.950 -0.205 0.000 2.102 408 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 408 F C 2.083 177.637 175.800 -0.410 0.000 1.105 408 F CA 1.103 58.630 58.000 -0.788 0.000 1.239 408 F CB -0.311 38.213 39.000 -0.793 0.000 0.991 408 F HN -0.110 nan 8.300 nan 0.000 0.474 409 L N 0.086 121.162 121.223 -0.246 0.000 2.046 409 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 409 L C 2.551 179.248 176.870 -0.287 0.000 1.077 409 L CA 1.288 55.980 54.840 -0.247 0.000 0.747 409 L CB -0.798 41.203 42.059 -0.097 0.000 0.896 409 L HN 0.035 nan 8.230 nan 0.000 0.432 410 K N -0.469 119.737 120.400 -0.324 0.000 2.097 410 K HA -0.177 4.142 4.320 -0.000 0.000 0.206 410 K C 2.226 178.770 176.600 -0.094 0.000 1.049 410 K CA 1.423 57.596 56.287 -0.190 0.000 0.933 410 K CB -0.959 31.344 32.500 -0.329 0.000 0.717 410 K HN 0.388 nan 8.250 nan 0.000 0.442 411 C N 1.274 120.447 119.300 -0.212 0.000 2.432 411 C HA -0.086 4.373 4.460 -0.000 0.000 0.277 411 C C 2.693 177.531 174.990 -0.255 0.000 1.249 411 C CA 0.655 59.573 59.018 -0.167 0.000 1.725 411 C CB -0.624 27.030 27.740 -0.143 0.000 2.028 411 C HN 0.378 nan 8.230 nan 0.000 0.477 412 M N 0.384 119.689 119.600 -0.491 0.000 2.159 412 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 412 M C 2.133 178.265 176.300 -0.280 0.000 1.063 412 M CA 1.411 56.428 55.300 -0.471 0.000 1.110 412 M CB -1.483 30.823 32.600 -0.490 0.000 1.374 412 M HN 0.325 nan 8.290 nan 0.000 0.411 413 V N -0.994 118.868 119.914 -0.086 0.000 2.323 413 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 413 V C 2.188 178.240 176.094 -0.071 0.000 1.041 413 V CA 1.543 63.833 62.300 -0.018 0.000 1.025 413 V CB -0.900 30.931 31.823 0.014 0.000 0.656 413 V HN 0.247 nan 8.190 nan 0.000 0.451 414 Y N 0.048 120.269 120.300 -0.132 0.000 2.274 414 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 414 Y C 1.627 177.466 175.900 -0.101 0.000 1.145 414 Y CA 0.972 59.016 58.100 -0.093 0.000 1.203 414 Y CB -0.739 37.682 38.460 -0.065 0.000 0.984 414 Y HN 0.415 nan 8.280 nan 0.000 0.533 415 N N 0.729 119.426 118.700 -0.005 0.000 2.699 415 N HA -0.239 4.501 4.740 -0.000 0.000 0.256 415 N C -0.900 174.615 175.510 0.008 0.000 0.993 415 N CA -0.267 52.744 53.050 -0.065 0.000 0.759 415 N CB -1.054 37.346 38.487 -0.145 0.000 0.906 415 N HN 0.247 nan 8.380 nan 0.000 0.541 416 I N 1.086 121.695 120.570 0.064 0.000 2.533 416 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 416 I C -1.800 174.361 176.117 0.073 0.000 1.109 416 I CA -1.630 59.717 61.300 0.078 0.000 1.412 416 I CB 0.585 38.644 38.000 0.099 0.000 1.396 416 I HN 0.071 nan 8.210 nan 0.000 0.543 417 P HA -0.100 nan 4.420 nan 0.000 0.260 417 P C 0.114 177.459 177.300 0.075 0.000 1.172 417 P CA 0.345 63.483 63.100 0.063 0.000 0.760 417 P CB 0.295 32.020 31.700 0.043 0.000 0.773 418 K N 1.428 121.884 120.400 0.095 0.000 3.349 418 K HA -0.235 4.085 4.320 -0.000 0.000 0.310 418 K C -0.315 176.357 176.600 0.120 0.000 1.267 418 K CA 1.251 57.594 56.287 0.094 0.000 0.920 418 K CB -0.915 31.615 32.500 0.051 0.000 1.240 418 K HN 0.480 nan 8.250 nan 0.000 0.453 419 K N -0.147 120.341 120.400 0.146 0.000 3.320 419 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 419 K C 0.174 176.895 176.600 0.201 0.000 1.085 419 K CA -0.366 56.021 56.287 0.167 0.000 0.901 419 K CB 0.637 33.207 32.500 0.117 0.000 0.765 419 K HN 0.133 nan 8.250 nan 0.000 0.480 420 R N -0.438 120.215 120.500 0.254 0.000 2.446 420 R HA 0.182 4.522 4.340 -0.000 0.000 0.254 420 R C -0.243 176.152 176.300 0.159 0.000 0.918 420 R CA -0.008 56.197 56.100 0.175 0.000 1.069 420 R CB 0.504 30.889 30.300 0.142 0.000 1.194 420 R HN 0.022 nan 8.270 nan 0.000 0.534 421 Y N -0.367 120.162 120.300 0.383 0.000 2.393 421 Y HA 0.313 4.863 4.550 -0.000 0.000 0.341 421 Y C -0.581 175.726 175.900 0.679 0.000 0.988 421 Y CA -1.138 57.268 58.100 0.509 0.000 1.078 421 Y CB 1.262 40.076 38.460 0.590 0.000 1.203 421 Y HN -0.107 nan 8.280 nan 0.000 0.453 422 W N 4.775 126.259 121.300 0.307 0.000 2.520 422 W HA 0.557 5.217 4.660 -0.000 0.000 0.323 422 W C -0.966 175.558 176.519 0.009 0.000 1.062 422 W CA -1.248 56.237 57.345 0.234 0.000 1.215 422 W CB 1.235 30.903 29.460 0.347 0.000 1.340 422 W HN 0.232 nan 8.180 nan 0.000 0.516 423 L N 4.733 126.015 121.223 0.098 0.000 2.287 423 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 423 L C -1.301 175.776 176.870 0.344 0.000 1.022 423 L CA -0.739 54.006 54.840 -0.159 0.000 0.814 423 L CB 0.580 42.304 42.059 -0.559 0.000 1.217 423 L HN 0.110 nan 8.230 nan 0.000 0.420 424 F N 4.723 124.709 119.950 0.059 0.000 2.385 424 F HA 0.476 5.003 4.527 -0.000 0.000 0.360 424 F C 0.272 176.104 175.800 0.053 0.000 1.122 424 F CA -0.906 57.192 58.000 0.164 0.000 1.090 424 F CB 1.145 40.132 39.000 -0.021 0.000 1.150 424 F HN 0.349 nan 8.300 nan 0.000 0.472 425 K N 1.669 122.257 120.400 0.314 0.000 2.422 425 K HA 0.804 5.124 4.320 -0.000 0.000 0.251 425 K C -0.415 176.291 176.600 0.176 0.000 0.933 425 K CA -0.607 55.786 56.287 0.177 0.000 0.798 425 K CB 2.455 35.033 32.500 0.131 0.000 1.238 425 K HN 0.830 nan 8.250 nan 0.000 0.428 426 G N 2.608 111.465 108.800 0.095 0.000 2.320 426 G HA2 0.175 4.135 3.960 -0.000 0.000 0.297 426 G HA3 0.175 4.135 3.960 -0.000 0.000 0.297 426 G C -3.303 171.609 174.900 0.020 0.000 1.344 426 G CA -0.987 44.158 45.100 0.074 0.000 0.851 426 G HN 0.363 nan 8.290 nan 0.000 0.567 427 P HA 0.371 nan 4.420 nan 0.000 0.273 427 P C 0.431 177.721 177.300 -0.018 0.000 1.250 427 P CA -0.457 62.631 63.100 -0.019 0.000 0.793 427 P CB 0.481 32.168 31.700 -0.022 0.000 1.011 428 I N 0.979 121.535 120.570 -0.024 0.000 2.815 428 I HA -0.120 4.050 4.170 -0.000 0.000 0.291 428 I C 0.317 176.423 176.117 -0.019 0.000 1.209 428 I CA 0.823 62.111 61.300 -0.019 0.000 1.431 428 I CB -0.428 37.560 38.000 -0.019 0.000 1.351 428 I HN 0.490 nan 8.210 nan 0.000 0.585 429 D N 3.470 123.859 120.400 -0.017 0.000 2.689 429 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 429 D C 0.821 177.123 176.300 0.003 0.000 1.148 429 D CA 1.280 55.275 54.000 -0.010 0.000 0.656 429 D CB -0.959 39.833 40.800 -0.014 0.000 1.050 429 D HN 0.749 nan 8.370 nan 0.000 0.426 430 S N -2.016 113.688 115.700 0.007 0.000 2.559 430 S HA 0.465 4.935 4.470 -0.000 0.000 0.226 430 S C 1.615 176.291 174.600 0.126 0.000 1.000 430 S CA 0.582 58.813 58.200 0.052 0.000 0.948 430 S CB 1.455 64.700 63.200 0.076 0.000 0.870 430 S HN 0.978 nan 8.310 nan 0.000 0.497 431 G N 1.861 110.691 108.800 0.049 0.000 2.184 431 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 431 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 431 G C 0.799 175.558 174.900 -0.234 0.000 0.995 431 G CA 0.221 45.374 45.100 0.089 0.000 0.651 431 G HN 0.462 nan 8.290 nan 0.000 0.511 432 K N -0.067 119.952 120.400 -0.635 0.000 2.001 432 K HA -0.085 4.235 4.320 -0.000 0.000 0.214 432 K C 2.521 179.005 176.600 -0.193 0.000 1.050 432 K CA 1.990 57.786 56.287 -0.818 0.000 0.934 432 K CB -0.465 31.714 32.500 -0.535 0.000 0.718 432 K HN 0.307 nan 8.250 nan 0.000 0.443 433 T N 0.858 115.351 114.554 -0.102 0.000 2.777 433 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 433 T C 1.957 176.665 174.700 0.014 0.000 1.040 433 T CA 1.759 63.848 62.100 -0.019 0.000 1.141 433 T CB -0.388 68.468 68.868 -0.021 0.000 0.868 433 T HN 0.303 nan 8.240 nan 0.000 0.444 434 T N 2.407 116.971 114.554 0.017 0.000 2.665 434 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 434 T C 1.843 176.603 174.700 0.099 0.000 1.035 434 T CA 1.125 63.257 62.100 0.054 0.000 1.151 434 T CB -0.473 68.455 68.868 0.101 0.000 0.862 434 T HN 0.118 nan 8.240 nan 0.000 0.438 435 L N 0.971 122.278 121.223 0.140 0.000 2.109 435 L HA 0.266 4.606 4.340 -0.000 0.000 0.207 435 L C 2.576 179.565 176.870 0.199 0.000 1.086 435 L CA 1.564 56.519 54.840 0.191 0.000 0.760 435 L CB -1.007 41.201 42.059 0.248 0.000 0.910 435 L HN 0.216 nan 8.230 nan 0.000 0.437 436 A N -0.424 122.533 122.820 0.228 0.000 1.902 436 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 436 A C 2.449 180.046 177.584 0.022 0.000 1.181 436 A CA 1.679 53.771 52.037 0.091 0.000 0.623 436 A CB -1.112 17.893 19.000 0.009 0.000 0.818 436 A HN 0.528 nan 8.150 nan 0.000 0.443 437 A N -0.094 122.749 122.820 0.037 0.000 1.902 437 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 437 A C 2.506 180.115 177.584 0.042 0.000 1.181 437 A CA 2.168 54.222 52.037 0.028 0.000 0.623 437 A CB -1.012 18.003 19.000 0.024 0.000 0.818 437 A HN 1.047 nan 8.150 nan 0.000 0.443 438 A N -0.340 122.515 122.820 0.059 0.000 1.902 438 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 438 A C 2.172 179.794 177.584 0.064 0.000 1.181 438 A CA 1.484 53.566 52.037 0.074 0.000 0.623 438 A CB -0.587 18.471 19.000 0.097 0.000 0.818 438 A HN 0.468 nan 8.150 nan 0.000 0.443 439 L N -1.033 120.209 121.223 0.032 0.000 2.093 439 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 439 L C 2.521 179.436 176.870 0.075 0.000 1.085 439 L CA 0.914 55.762 54.840 0.013 0.000 0.755 439 L CB -0.498 41.417 42.059 -0.239 0.000 0.904 439 L HN 0.456 nan 8.230 nan 0.000 0.435 440 L N 0.344 121.592 121.223 0.042 0.000 2.046 440 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 440 L C 2.437 179.342 176.870 0.060 0.000 1.077 440 L CA 1.942 56.815 54.840 0.055 0.000 0.747 440 L CB -0.576 41.496 42.059 0.020 0.000 0.896 440 L HN 0.303 nan 8.230 nan 0.000 0.432 441 E N -1.031 119.201 120.200 0.054 0.000 2.152 441 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 441 E C 2.193 178.826 176.600 0.055 0.000 0.983 441 E CA 1.045 57.475 56.400 0.049 0.000 0.818 441 E CB -0.187 29.545 29.700 0.054 0.000 0.758 441 E HN 0.452 nan 8.360 nan 0.000 0.467 442 L N 0.336 121.604 121.223 0.075 0.000 2.046 442 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 442 L C 1.976 178.930 176.870 0.141 0.000 1.077 442 L CA 1.728 56.624 54.840 0.094 0.000 0.747 442 L CB -0.307 41.824 42.059 0.120 0.000 0.896 442 L HN 0.319 nan 8.230 nan 0.000 0.432 443 C N -0.151 119.208 119.300 0.099 0.000 2.674 443 C HA 0.649 5.108 4.460 -0.000 0.000 0.276 443 C C 1.171 176.094 174.990 -0.111 0.000 1.300 443 C CA -0.079 58.907 59.018 -0.054 0.000 1.732 443 C CB -1.362 26.410 27.740 0.054 0.000 2.076 443 C HN 0.813 nan 8.230 nan 0.000 0.548 444 G N -0.153 108.653 108.800 0.010 0.000 2.879 444 G HA2 0.466 4.426 3.960 -0.000 0.000 0.686 444 G HA3 0.466 4.426 3.960 -0.000 0.000 0.686 444 G C -0.271 174.672 174.900 0.071 0.000 1.115 444 G CA -0.427 44.683 45.100 0.016 0.000 0.770 444 G HN 1.380 nan 8.290 nan 0.000 0.601 445 G N 1.259 110.085 108.800 0.043 0.000 2.368 445 G HA2 0.657 4.617 3.960 -0.000 0.000 0.269 445 G HA3 0.657 4.617 3.960 -0.000 0.000 0.269 445 G C -1.480 173.415 174.900 -0.007 0.000 1.291 445 G CA 0.040 45.156 45.100 0.028 0.000 0.903 445 G HN 1.013 nan 8.290 nan 0.000 0.483 446 K N -0.502 119.874 120.400 -0.039 0.000 2.477 446 K HA 0.806 5.126 4.320 -0.000 0.000 0.255 446 K C -0.661 175.896 176.600 -0.071 0.000 0.952 446 K CA -0.351 55.909 56.287 -0.045 0.000 0.826 446 K CB 2.267 34.740 32.500 -0.045 0.000 1.331 446 K HN 1.183 nan 8.250 nan 0.000 0.437 447 A N 2.868 125.658 122.820 -0.051 0.000 2.288 447 A HA 0.699 5.019 4.320 -0.000 0.000 0.320 447 A C -0.552 177.002 177.584 -0.050 0.000 1.217 447 A CA -0.655 51.346 52.037 -0.060 0.000 0.840 447 A CB 0.232 19.217 19.000 -0.024 0.000 1.179 447 A HN 0.541 nan 8.150 nan 0.000 0.504 448 L N 1.994 123.165 121.223 -0.087 0.000 2.334 448 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 448 L C 0.141 177.072 176.870 0.101 0.000 1.014 448 L CA -0.604 54.234 54.840 -0.003 0.000 0.815 448 L CB 1.953 43.986 42.059 -0.045 0.000 1.268 448 L HN 0.868 nan 8.230 nan 0.000 0.428 449 N N 1.069 119.838 118.700 0.115 0.000 2.501 449 N HA 0.333 5.073 4.740 -0.000 0.000 0.245 449 N C 0.132 175.719 175.510 0.128 0.000 0.974 449 N CA -0.545 52.574 53.050 0.114 0.000 0.941 449 N CB 1.383 39.910 38.487 0.067 0.000 1.122 449 N HN 0.510 nan 8.380 nan 0.000 0.507 450 V N 0.996 120.998 119.914 0.147 0.000 3.177 450 V HA 0.335 4.455 4.120 -0.000 0.000 0.342 450 V C 0.548 176.649 176.094 0.011 0.000 1.379 450 V CA -0.309 62.039 62.300 0.080 0.000 1.191 450 V CB -0.089 31.767 31.823 0.054 0.000 1.167 450 V HN 0.628 nan 8.190 nan 0.000 0.471 451 N N 0.948 119.657 118.700 0.016 0.000 2.373 451 N HA 0.269 5.009 4.740 -0.000 0.000 0.181 451 N C 0.576 176.079 175.510 -0.012 0.000 1.082 451 N CA 0.290 53.332 53.050 -0.014 0.000 0.885 451 N CB 0.430 38.912 38.487 -0.008 0.000 0.977 451 N HN 0.492 nan 8.380 nan 0.000 0.462 452 L N 1.969 123.194 121.223 0.003 0.000 2.417 452 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 452 L C -1.916 174.949 176.870 -0.008 0.000 1.158 452 L CA -1.639 53.200 54.840 -0.001 0.000 0.819 452 L CB -0.003 42.061 42.059 0.008 0.000 1.112 452 L HN -0.230 nan 8.230 nan 0.000 0.458 453 P HA -0.101 nan 4.420 nan 0.000 0.264 453 P C 0.371 177.664 177.300 -0.011 0.000 1.173 453 P CA -0.013 63.077 63.100 -0.017 0.000 0.761 453 P CB 0.364 32.053 31.700 -0.017 0.000 0.794 454 L N 2.013 123.225 121.223 -0.017 0.000 2.450 454 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 454 L C 1.613 178.492 176.870 0.015 0.000 1.149 454 L CA 1.576 56.408 54.840 -0.012 0.000 0.816 454 L CB -1.062 40.977 42.059 -0.033 0.000 0.932 454 L HN 0.387 nan 8.230 nan 0.000 0.449 455 D N 0.189 120.594 120.400 0.010 0.000 2.384 455 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 455 D C 1.528 177.850 176.300 0.036 0.000 0.976 455 D CA 0.745 54.758 54.000 0.020 0.000 0.915 455 D CB 0.136 40.934 40.800 -0.003 0.000 0.896 455 D HN 0.281 nan 8.370 nan 0.000 0.523 456 R N -0.268 120.257 120.500 0.042 0.000 2.549 456 R HA 0.237 4.577 4.340 -0.000 0.000 0.399 456 R C 1.860 178.260 176.300 0.168 0.000 0.964 456 R CA -0.189 55.950 56.100 0.066 0.000 1.173 456 R CB 0.002 30.265 30.300 -0.061 0.000 1.535 456 R HN 0.178 nan 8.270 nan 0.000 0.551 457 L N 0.690 121.985 121.223 0.120 0.000 1.970 457 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 457 L C 1.770 178.723 176.870 0.139 0.000 1.071 457 L CA 1.837 56.731 54.840 0.091 0.000 0.751 457 L CB -0.398 41.665 42.059 0.006 0.000 0.889 457 L HN 0.343 nan 8.230 nan 0.000 0.432 458 N N -0.730 118.061 118.700 0.152 0.000 2.091 458 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 458 N C 1.797 177.351 175.510 0.073 0.000 1.021 458 N CA 1.494 54.603 53.050 0.099 0.000 0.862 458 N CB -0.207 38.303 38.487 0.038 0.000 1.018 458 N HN 0.150 nan 8.380 nan 0.000 0.429 459 F N 1.530 121.501 119.950 0.035 0.000 2.134 459 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 459 F C 2.641 178.466 175.800 0.042 0.000 1.097 459 F CA 0.907 58.920 58.000 0.021 0.000 1.264 459 F CB -0.354 38.643 39.000 -0.005 0.000 1.001 459 F HN -0.032 nan 8.300 nan 0.000 0.479 460 E N 0.484 120.830 120.200 0.243 0.000 2.047 460 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 460 E C 2.448 179.156 176.600 0.180 0.000 0.987 460 E CA 0.974 57.478 56.400 0.173 0.000 0.799 460 E CB -0.651 29.139 29.700 0.151 0.000 0.752 460 E HN 0.363 nan 8.360 nan 0.000 0.449 461 L N 0.052 121.397 121.223 0.204 0.000 2.127 461 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 461 L C 2.412 179.456 176.870 0.290 0.000 1.089 461 L CA 1.192 56.213 54.840 0.302 0.000 0.757 461 L CB -0.664 41.553 42.059 0.264 0.000 0.899 461 L HN 0.180 nan 8.230 nan 0.000 0.434 462 G N -0.634 108.261 108.800 0.158 0.000 2.470 462 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 462 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 462 G C 1.517 176.460 174.900 0.073 0.000 1.121 462 G CA 0.553 45.705 45.100 0.085 0.000 0.766 462 G HN 0.239 nan 8.290 nan 0.000 0.553 463 V N 1.057 121.023 119.914 0.087 0.000 2.913 463 V HA -0.057 4.063 4.120 -0.000 0.000 0.260 463 V C 3.047 179.153 176.094 0.021 0.000 1.098 463 V CA 1.519 63.848 62.300 0.049 0.000 1.121 463 V CB -0.368 31.485 31.823 0.051 0.000 0.714 463 V HN 0.447 nan 8.190 nan 0.000 0.487 464 A N -0.434 122.412 122.820 0.043 0.000 2.167 464 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 464 A C 1.095 178.619 177.584 -0.100 0.000 1.151 464 A CA 0.101 52.091 52.037 -0.078 0.000 0.735 464 A CB -0.479 18.411 19.000 -0.183 0.000 0.802 464 A HN 0.501 nan 8.150 nan 0.000 0.467 465 I N 1.328 121.883 120.570 -0.025 0.000 2.821 465 I HA -0.115 4.055 4.170 -0.000 0.000 0.294 465 I C 0.042 176.129 176.117 -0.050 0.000 1.210 465 I CA 0.525 61.806 61.300 -0.032 0.000 1.430 465 I CB 0.035 38.029 38.000 -0.010 0.000 1.356 465 I HN 0.316 nan 8.210 nan 0.000 0.563 466 D N 3.085 123.449 120.400 -0.061 0.000 3.059 466 D HA -0.166 4.474 4.640 -0.000 0.000 0.220 466 D C 0.010 176.282 176.300 -0.047 0.000 1.169 466 D CA 0.930 54.900 54.000 -0.050 0.000 0.902 466 D CB -0.625 40.157 40.800 -0.030 0.000 1.116 466 D HN 0.485 nan 8.370 nan 0.000 0.417 467 Q N -0.891 118.860 119.800 -0.082 0.000 2.235 467 Q HA 0.311 4.651 4.340 -0.000 0.000 0.250 467 Q C 1.083 177.047 176.000 -0.060 0.000 0.909 467 Q CA -0.485 55.283 55.803 -0.059 0.000 0.910 467 Q CB 0.736 29.416 28.738 -0.098 0.000 1.223 467 Q HN 0.135 nan 8.270 nan 0.000 0.432 468 F N 2.447 122.325 119.950 -0.120 0.000 2.102 468 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 468 F C 0.741 176.445 175.800 -0.159 0.000 1.105 468 F CA 1.182 59.106 58.000 -0.126 0.000 1.239 468 F CB 0.455 39.395 39.000 -0.099 0.000 0.991 468 F HN 0.521 nan 8.300 nan 0.000 0.474 469 L N -2.206 119.001 121.223 -0.026 0.000 2.491 469 L HA 0.749 5.089 4.340 -0.000 0.000 0.254 469 L C -1.691 175.102 176.870 -0.128 0.000 1.048 469 L CA -1.003 53.749 54.840 -0.147 0.000 0.855 469 L CB 1.958 43.999 42.059 -0.030 0.000 1.466 469 L HN -0.378 nan 8.230 nan 0.000 0.409 470 V N 0.805 120.621 119.914 -0.163 0.000 2.876 470 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 470 V C -0.663 175.344 176.094 -0.145 0.000 1.085 470 V CA -0.541 61.647 62.300 -0.187 0.000 0.945 470 V CB 2.513 34.159 31.823 -0.295 0.000 1.017 470 V HN 0.575 nan 8.190 nan 0.000 0.428 471 V N 3.818 123.620 119.914 -0.187 0.000 2.407 471 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 471 V C -0.935 175.065 176.094 -0.156 0.000 1.018 471 V CA -0.442 61.793 62.300 -0.108 0.000 0.842 471 V CB 1.456 33.235 31.823 -0.073 0.000 0.996 471 V HN 0.673 nan 8.190 nan 0.000 0.426 472 F N 3.031 123.061 119.950 0.133 0.000 2.377 472 F HA 0.409 4.936 4.527 -0.000 0.000 0.360 472 F C 0.673 176.499 175.800 0.045 0.000 1.147 472 F CA -0.447 57.615 58.000 0.103 0.000 1.170 472 F CB 0.762 39.834 39.000 0.121 0.000 1.339 472 F HN 0.506 nan 8.300 nan 0.000 0.552 473 E N 3.046 123.334 120.200 0.147 0.000 2.289 473 E HA 0.043 4.393 4.350 -0.000 0.000 0.278 473 E C -0.000 176.650 176.600 0.084 0.000 1.032 473 E CA 0.012 56.461 56.400 0.083 0.000 0.854 473 E CB 0.343 30.068 29.700 0.043 0.000 1.046 473 E HN 0.430 nan 8.360 nan 0.000 0.409 474 D N 2.971 123.410 120.400 0.066 0.000 2.802 474 D HA -0.160 4.480 4.640 -0.000 0.000 0.229 474 D C -0.681 175.652 176.300 0.056 0.000 1.203 474 D CA 0.945 54.983 54.000 0.064 0.000 0.712 474 D CB -0.717 40.115 40.800 0.053 0.000 0.973 474 D HN 0.312 nan 8.370 nan 0.000 0.407 475 V N -0.540 119.404 119.914 0.050 0.000 2.555 475 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 475 V C 0.616 176.636 176.094 -0.123 0.000 1.044 475 V CA -0.319 61.972 62.300 -0.014 0.000 1.026 475 V CB 1.358 33.176 31.823 -0.009 0.000 0.981 475 V HN 0.097 nan 8.190 nan 0.000 0.480 476 K N 4.119 124.377 120.400 -0.237 0.000 2.156 476 K HA 0.708 5.028 4.320 -0.000 0.000 0.271 476 K C 0.499 176.655 176.600 -0.741 0.000 0.995 476 K CA 0.060 55.992 56.287 -0.592 0.000 0.890 476 K CB 1.886 34.197 32.500 -0.316 0.000 1.073 476 K HN 1.017 nan 8.250 nan 0.000 0.454 477 G N 0.302 108.235 108.800 -1.445 0.000 2.971 477 G HA2 0.366 4.326 3.960 -0.000 0.000 0.235 477 G HA3 0.366 4.326 3.960 -0.000 0.000 0.235 477 G C -0.758 173.949 174.900 -0.322 0.000 1.351 477 G CA -0.252 44.458 45.100 -0.650 0.000 1.039 477 G HN 0.471 nan 8.290 nan 0.000 0.563 478 T N -2.718 111.816 114.554 -0.034 0.000 2.927 478 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 478 T C 1.033 175.823 174.700 0.150 0.000 1.040 478 T CA 1.093 63.228 62.100 0.059 0.000 1.010 478 T CB 0.714 69.589 68.868 0.012 0.000 1.177 478 T HN 2.146 nan 8.240 nan 0.000 0.546 479 G N 0.148 109.011 108.800 0.106 0.000 2.323 479 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.292 479 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.292 479 G C 0.672 175.634 174.900 0.103 0.000 1.040 479 G CA 0.488 45.640 45.100 0.087 0.000 0.942 479 G HN 1.256 nan 8.290 nan 0.000 0.506 480 G N -1.076 107.806 108.800 0.137 0.000 3.575 480 G HA2 0.449 4.409 3.960 -0.000 0.000 0.273 480 G HA3 0.449 4.409 3.960 -0.000 0.000 0.273 480 G C 0.866 175.764 174.900 -0.005 0.000 1.053 480 G CA 0.671 45.793 45.100 0.037 0.000 0.803 480 G HN 0.447 nan 8.290 nan 0.000 0.528 481 E N 0.644 120.859 120.200 0.024 0.000 2.333 481 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 481 E C 2.476 179.069 176.600 -0.011 0.000 1.007 481 E CA 0.916 57.322 56.400 0.010 0.000 0.845 481 E CB 0.031 29.741 29.700 0.017 0.000 0.766 481 E HN 0.307 nan 8.360 nan 0.000 0.507 482 S N 0.701 116.389 115.700 -0.020 0.000 2.344 482 S HA -0.099 4.371 4.470 -0.000 0.000 0.217 482 S C 1.478 176.054 174.600 -0.042 0.000 1.033 482 S CA 1.062 59.246 58.200 -0.027 0.000 1.017 482 S CB -0.146 63.038 63.200 -0.028 0.000 0.941 482 S HN 0.226 nan 8.310 nan 0.000 0.430 483 R N 1.526 121.984 120.500 -0.070 0.000 2.541 483 R HA 0.104 4.444 4.340 -0.000 0.000 0.245 483 R C -0.679 175.575 176.300 -0.077 0.000 1.154 483 R CA 0.201 56.252 56.100 -0.081 0.000 1.179 483 R CB -0.411 29.817 30.300 -0.119 0.000 1.189 483 R HN 0.301 nan 8.270 nan 0.000 0.526 484 D N 0.628 120.997 120.400 -0.052 0.000 2.837 484 D HA -0.193 4.447 4.640 -0.000 0.000 0.230 484 D C -0.581 175.698 176.300 -0.036 0.000 1.152 484 D CA 1.027 55.007 54.000 -0.033 0.000 0.736 484 D CB -1.162 39.622 40.800 -0.027 0.000 1.084 484 D HN 0.346 nan 8.370 nan 0.000 0.429 485 L N 0.361 121.546 121.223 -0.064 0.000 2.264 485 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 485 L C -1.973 174.950 176.870 0.088 0.000 1.044 485 L CA -1.726 53.079 54.840 -0.057 0.000 0.807 485 L CB 1.017 42.861 42.059 -0.358 0.000 1.192 485 L HN -0.364 nan 8.230 nan 0.000 0.425 486 P HA 0.034 nan 4.420 nan 0.000 0.268 486 P C -0.389 177.033 177.300 0.203 0.000 1.204 486 P CA -0.209 62.969 63.100 0.130 0.000 0.768 486 P CB 0.742 32.495 31.700 0.089 0.000 0.842 487 S N 1.674 117.455 115.700 0.135 0.000 2.593 487 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 487 S C 0.425 175.022 174.600 -0.005 0.000 1.334 487 S CA -0.100 58.154 58.200 0.091 0.000 1.015 487 S CB 0.910 64.147 63.200 0.061 0.000 0.912 487 S HN 0.622 nan 8.310 nan 0.000 0.541 488 G N -0.151 108.592 108.800 -0.096 0.000 2.663 488 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 488 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 488 G C -0.681 174.145 174.900 -0.124 0.000 1.372 488 G CA -0.588 44.448 45.100 -0.107 0.000 0.781 488 G HN 0.498 nan 8.290 nan 0.000 0.491 489 Q N -0.245 119.493 119.800 -0.104 0.000 2.247 489 Q HA 0.167 4.507 4.340 -0.000 0.000 0.211 489 Q C 2.085 178.015 176.000 -0.116 0.000 0.861 489 Q CA 0.534 56.278 55.803 -0.099 0.000 0.949 489 Q CB 1.089 29.785 28.738 -0.071 0.000 1.115 489 Q HN 0.698 nan 8.270 nan 0.000 0.507 490 G N 1.572 110.292 108.800 -0.132 0.000 2.440 490 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 490 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 490 G C 1.391 176.201 174.900 -0.151 0.000 1.154 490 G CA 0.394 45.417 45.100 -0.129 0.000 0.767 490 G HN 0.238 nan 8.290 nan 0.000 0.552 491 I N 1.582 122.056 120.570 -0.160 0.000 2.252 491 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 491 I C 2.319 178.359 176.117 -0.129 0.000 1.102 491 I CA 0.847 62.069 61.300 -0.130 0.000 1.385 491 I CB -1.061 36.872 38.000 -0.112 0.000 1.064 491 I HN 0.129 nan 8.210 nan 0.000 0.414 492 N N 1.499 120.127 118.700 -0.120 0.000 2.166 492 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 492 N C 1.505 176.933 175.510 -0.137 0.000 1.019 492 N CA 1.120 54.103 53.050 -0.111 0.000 0.856 492 N CB -0.476 37.957 38.487 -0.090 0.000 0.993 492 N HN 0.393 nan 8.380 nan 0.000 0.426 493 N N 1.201 119.810 118.700 -0.152 0.000 2.084 493 N HA -0.034 4.706 4.740 -0.000 0.000 0.190 493 N C 1.947 177.301 175.510 -0.261 0.000 1.030 493 N CA 0.476 53.415 53.050 -0.184 0.000 0.849 493 N CB -0.530 37.858 38.487 -0.165 0.000 1.012 493 N HN 0.253 nan 8.380 nan 0.000 0.423 494 L N 0.487 121.536 121.223 -0.291 0.000 2.083 494 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 494 L C 1.666 178.348 176.870 -0.314 0.000 1.083 494 L CA 1.200 55.807 54.840 -0.388 0.000 0.752 494 L CB -0.370 41.465 42.059 -0.373 0.000 0.899 494 L HN 0.113 nan 8.230 nan 0.000 0.433 495 D N -0.332 119.931 120.400 -0.228 0.000 2.350 495 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 495 D C 1.613 177.807 176.300 -0.176 0.000 0.968 495 D CA 0.604 54.490 54.000 -0.190 0.000 0.894 495 D CB 0.156 40.872 40.800 -0.139 0.000 0.909 495 D HN 0.154 nan 8.370 nan 0.000 0.520 496 N N -0.387 118.195 118.700 -0.196 0.000 2.280 496 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 496 N C 0.268 175.646 175.510 -0.220 0.000 1.109 496 N CA 0.185 53.130 53.050 -0.174 0.000 0.855 496 N CB 0.608 38.999 38.487 -0.160 0.000 0.974 496 N HN 0.303 nan 8.380 nan 0.000 0.482 497 L N 0.511 121.556 121.223 -0.297 0.000 3.141 497 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 497 L C 1.411 178.168 176.870 -0.188 0.000 1.281 497 L CA -0.123 54.492 54.840 -0.375 0.000 1.037 497 L CB 0.380 42.019 42.059 -0.699 0.000 1.407 497 L HN -0.145 nan 8.230 nan 0.000 0.566 498 R N 0.723 121.142 120.500 -0.134 0.000 2.127 498 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 498 R C 1.589 177.876 176.300 -0.023 0.000 1.134 498 R CA 1.843 57.881 56.100 -0.104 0.000 0.975 498 R CB -0.227 30.016 30.300 -0.095 0.000 0.865 498 R HN 0.510 nan 8.270 nan 0.000 0.447 499 D N -0.487 119.942 120.400 0.047 0.000 2.312 499 D HA -0.162 4.478 4.640 -0.000 0.000 0.211 499 D C 1.292 177.637 176.300 0.076 0.000 0.964 499 D CA 1.031 55.066 54.000 0.058 0.000 0.877 499 D CB -0.328 40.498 40.800 0.043 0.000 0.924 499 D HN 0.247 nan 8.370 nan 0.000 0.515 500 Y N 0.907 121.120 120.300 -0.144 0.000 2.206 500 Y HA 0.152 4.702 4.550 -0.000 0.000 0.292 500 Y C 2.517 178.431 175.900 0.022 0.000 1.123 500 Y CA 0.510 58.497 58.100 -0.189 0.000 1.142 500 Y CB -0.458 37.617 38.460 -0.642 0.000 1.006 500 Y HN -0.085 nan 8.280 nan 0.000 0.518 501 L N -0.577 120.687 121.223 0.069 0.000 2.093 501 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 501 L C 1.792 178.756 176.870 0.155 0.000 1.085 501 L CA 1.165 56.005 54.840 -0.000 0.000 0.755 501 L CB -0.496 41.387 42.059 -0.293 0.000 0.904 501 L HN 0.128 nan 8.230 nan 0.000 0.435 502 D N 0.677 121.128 120.400 0.086 0.000 2.117 502 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 502 D C 1.701 178.073 176.300 0.119 0.000 0.987 502 D CA 1.533 55.583 54.000 0.084 0.000 0.829 502 D CB -0.295 40.527 40.800 0.036 0.000 0.961 502 D HN 0.373 nan 8.370 nan 0.000 0.460 503 G N -0.273 108.604 108.800 0.128 0.000 2.198 503 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 503 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 503 G C 1.159 176.091 174.900 0.053 0.000 1.025 503 G CA 0.864 46.030 45.100 0.110 0.000 0.769 503 G HN 0.339 nan 8.290 nan 0.000 0.507 504 S N -1.626 114.096 115.700 0.036 0.000 2.398 504 S HA 0.334 4.804 4.470 -0.000 0.000 0.220 504 S C 1.366 175.967 174.600 0.002 0.000 1.046 504 S CA 0.958 59.168 58.200 0.018 0.000 0.953 504 S CB 0.226 63.435 63.200 0.015 0.000 0.856 504 S HN 1.468 nan 8.310 nan 0.000 0.506 505 V N 0.722 120.633 119.914 -0.006 0.000 2.834 505 V HA 0.570 4.690 4.120 -0.000 0.000 0.313 505 V C -0.643 175.429 176.094 -0.037 0.000 1.060 505 V CA -1.259 61.029 62.300 -0.020 0.000 0.989 505 V CB 1.105 32.914 31.823 -0.023 0.000 1.041 505 V HN 0.073 nan 8.190 nan 0.000 0.459 506 K N 1.943 122.318 120.400 -0.042 0.000 2.326 506 K HA 0.557 4.876 4.320 -0.000 0.000 0.275 506 K C -0.578 175.962 176.600 -0.100 0.000 1.018 506 K CA -0.275 55.977 56.287 -0.058 0.000 0.962 506 K CB 1.547 34.021 32.500 -0.044 0.000 0.953 506 K HN 0.595 nan 8.250 nan 0.000 0.475 507 V N 2.536 122.354 119.914 -0.159 0.000 2.966 507 V HA 0.174 4.294 4.120 -0.000 0.000 0.317 507 V C -0.312 175.682 176.094 -0.167 0.000 1.070 507 V CA -0.977 61.153 62.300 -0.283 0.000 1.008 507 V CB 1.786 33.166 31.823 -0.740 0.000 1.070 507 V HN 0.765 nan 8.190 nan 0.000 0.457 508 N N 3.568 122.192 118.700 -0.128 0.000 2.546 508 N HA 0.407 5.147 4.740 -0.000 0.000 0.238 508 N C -1.051 174.458 175.510 -0.000 0.000 0.984 508 N CA -0.204 52.820 53.050 -0.043 0.000 0.935 508 N CB 1.325 39.801 38.487 -0.019 0.000 1.122 508 N HN 0.431 nan 8.380 nan 0.000 0.510 509 L N 0.939 122.168 121.223 0.010 0.000 2.276 509 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 509 L C 0.898 177.762 176.870 -0.009 0.000 1.061 509 L CA -0.493 54.376 54.840 0.049 0.000 0.807 509 L CB 1.250 43.363 42.059 0.089 0.000 1.177 509 L HN 0.381 nan 8.230 nan 0.000 0.429 510 E N 4.709 124.878 120.200 -0.052 0.000 2.231 510 E HA 0.369 4.719 4.350 -0.000 0.000 0.277 510 E C -1.001 175.480 176.600 -0.198 0.000 0.999 510 E CA -0.717 55.593 56.400 -0.150 0.000 0.827 510 E CB 1.531 31.079 29.700 -0.254 0.000 1.101 510 E HN 0.459 nan 8.360 nan 0.000 0.393 511 K N 3.764 124.052 120.400 -0.185 0.000 2.588 511 K HA 0.119 4.439 4.320 -0.000 0.000 0.250 511 K C -1.478 175.042 176.600 -0.135 0.000 0.972 511 K CA -0.604 55.589 56.287 -0.156 0.000 0.821 511 K CB 0.998 33.454 32.500 -0.072 0.000 1.249 511 K HN 0.588 nan 8.250 nan 0.000 0.442 512 K N 4.610 124.916 120.400 -0.158 0.000 3.549 512 K HA -0.166 4.154 4.320 -0.000 0.000 0.275 512 K C -0.746 175.833 176.600 -0.034 0.000 1.060 512 K CA 1.079 57.307 56.287 -0.098 0.000 0.812 512 K CB -1.368 31.126 32.500 -0.011 0.000 1.374 512 K HN 1.014 nan 8.250 nan 0.000 0.455 513 H N -3.192 115.879 119.070 0.001 0.000 2.845 513 H HA -0.247 4.309 4.556 -0.000 0.000 0.296 513 H C -0.220 175.093 175.328 -0.025 0.000 1.116 513 H CA 1.662 57.724 56.048 0.024 0.000 1.162 513 H CB -0.988 28.832 29.762 0.098 0.000 1.338 513 H HN 0.420 nan 8.280 nan 0.000 0.370 514 L N 0.377 121.598 121.223 -0.002 0.000 2.545 514 L HA 0.358 4.698 4.340 -0.000 0.000 0.258 514 L C -0.525 176.314 176.870 -0.051 0.000 0.942 514 L CA -0.610 54.227 54.840 -0.006 0.000 0.855 514 L CB 1.695 43.766 42.059 0.021 0.000 1.374 514 L HN 0.048 nan 8.230 nan 0.000 0.411 515 N N 3.545 122.221 118.700 -0.039 0.000 2.427 515 N HA 0.069 4.809 4.740 -0.000 0.000 0.269 515 N C 0.059 175.551 175.510 -0.030 0.000 1.235 515 N CA 0.160 53.185 53.050 -0.042 0.000 0.934 515 N CB 0.827 39.299 38.487 -0.025 0.000 1.121 515 N HN 0.523 nan 8.380 nan 0.000 0.480 516 K N 2.479 122.858 120.400 -0.035 0.000 2.354 516 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 516 K C 0.069 176.657 176.600 -0.019 0.000 1.038 516 K CA 0.143 56.415 56.287 -0.024 0.000 1.052 516 K CB 0.639 33.123 32.500 -0.027 0.000 0.861 516 K HN 0.446 nan 8.250 nan 0.000 0.535 517 R N -0.387 120.102 120.500 -0.019 0.000 2.560 517 R HA 0.190 4.530 4.340 -0.000 0.000 0.267 517 R C -1.613 174.676 176.300 -0.019 0.000 1.150 517 R CA 0.029 56.118 56.100 -0.017 0.000 0.997 517 R CB 1.376 31.667 30.300 -0.016 0.000 1.250 517 R HN -0.231 nan 8.270 nan 0.000 0.433 518 T N 4.552 119.092 114.554 -0.023 0.000 2.743 518 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 518 T C -0.986 173.694 174.700 -0.033 0.000 0.972 518 T CA -0.425 61.656 62.100 -0.031 0.000 0.967 518 T CB 0.863 69.713 68.868 -0.029 0.000 0.926 518 T HN 0.584 nan 8.240 nan 0.000 0.459 519 Q N 2.381 122.158 119.800 -0.038 0.000 2.630 519 Q HA 0.553 4.893 4.340 -0.000 0.000 0.295 519 Q C -1.300 174.681 176.000 -0.033 0.000 0.944 519 Q CA -1.209 54.573 55.803 -0.035 0.000 0.766 519 Q CB 0.941 29.657 28.738 -0.036 0.000 1.471 519 Q HN 0.274 nan 8.270 nan 0.000 0.416 520 I N 2.018 122.571 120.570 -0.029 0.000 2.556 520 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 520 I C 0.138 176.272 176.117 0.029 0.000 1.114 520 I CA 0.063 61.360 61.300 -0.005 0.000 1.418 520 I CB -0.331 37.658 38.000 -0.019 0.000 1.394 520 I HN 0.654 nan 8.210 nan 0.000 0.552 521 F N 9.572 129.477 119.950 -0.074 0.000 2.518 521 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 521 F C -1.614 174.213 175.800 0.045 0.000 1.118 521 F CA -1.556 56.440 58.000 -0.007 0.000 1.287 521 F CB 0.210 39.242 39.000 0.053 0.000 1.132 521 F HN 0.339 nan 8.300 nan 0.000 0.587 522 P HA 0.148 nan 4.420 nan 0.000 0.272 522 P C -2.788 174.427 177.300 -0.141 0.000 1.230 522 P CA -1.085 61.793 63.100 -0.369 0.000 0.788 522 P CB 0.274 31.687 31.700 -0.478 0.000 0.949 523 P HA 0.403 nan 4.420 nan 0.000 0.293 523 P C 0.114 176.984 177.300 -0.717 0.000 1.304 523 P CA 0.178 63.024 63.100 -0.422 0.000 0.767 523 P CB 0.863 32.331 31.700 -0.387 0.000 1.247 524 G N -1.264 106.811 108.800 -1.209 0.000 2.452 524 G HA2 0.379 4.339 3.960 -0.000 0.000 0.224 524 G HA3 0.379 4.339 3.960 -0.000 0.000 0.224 524 G C -1.750 172.975 174.900 -0.292 0.000 1.208 524 G CA -0.577 44.165 45.100 -0.597 0.000 0.946 524 G HN 0.455 nan 8.290 nan 0.000 0.481 525 I N -0.162 120.429 120.570 0.035 0.000 2.828 525 I HA 0.655 4.825 4.170 -0.000 0.000 0.302 525 I C -0.762 175.494 176.117 0.232 0.000 1.101 525 I CA -1.244 60.078 61.300 0.037 0.000 1.031 525 I CB 2.528 40.286 38.000 -0.403 0.000 1.231 525 I HN 0.285 nan 8.210 nan 0.000 0.427 526 V N 2.512 122.484 119.914 0.097 0.000 2.525 526 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 526 V C -0.161 175.908 176.094 -0.042 0.000 1.034 526 V CA -0.485 61.889 62.300 0.123 0.000 0.863 526 V CB 2.040 33.903 31.823 0.066 0.000 0.999 526 V HN 0.889 nan 8.190 nan 0.000 0.423 527 T N 3.497 118.060 114.554 0.014 0.000 2.888 527 T HA 0.938 5.288 4.350 -0.000 0.000 0.284 527 T C -0.614 174.123 174.700 0.062 0.000 1.017 527 T CA -0.683 61.436 62.100 0.032 0.000 1.022 527 T CB 1.881 70.759 68.868 0.015 0.000 1.013 527 T HN 0.902 nan 8.240 nan 0.000 0.465 528 M N 0.660 120.308 119.600 0.080 0.000 2.694 528 M HA 0.498 4.978 4.480 -0.000 0.000 0.276 528 M C -1.595 174.793 176.300 0.145 0.000 1.167 528 M CA -0.990 54.390 55.300 0.133 0.000 0.849 528 M CB 1.191 33.886 32.600 0.157 0.000 1.705 528 M HN 0.534 nan 8.290 nan 0.000 0.504 529 N N 0.103 118.930 118.700 0.213 0.000 2.328 529 N HA 0.192 4.932 4.740 -0.000 0.000 0.277 529 N C -0.868 174.659 175.510 0.028 0.000 1.286 529 N CA -0.595 52.493 53.050 0.064 0.000 0.949 529 N CB 0.422 38.884 38.487 -0.042 0.000 1.136 529 N HN 0.661 nan 8.380 nan 0.000 0.550 530 E N 0.343 120.468 120.200 -0.125 0.000 2.222 530 E HA 0.034 4.384 4.350 -0.000 0.000 0.312 530 E C -1.003 175.509 176.600 -0.147 0.000 1.263 530 E CA 0.119 56.465 56.400 -0.091 0.000 1.356 530 E CB -0.216 29.434 29.700 -0.082 0.000 1.180 530 E HN 0.348 nan 8.360 nan 0.000 0.494 531 Y N 0.202 120.517 120.300 0.026 0.000 2.432 531 Y HA 0.145 4.695 4.550 -0.000 0.000 0.322 531 Y C 1.157 177.076 175.900 0.031 0.000 1.246 531 Y CA -1.073 57.042 58.100 0.024 0.000 1.268 531 Y CB 1.038 39.512 38.460 0.023 0.000 1.276 531 Y HN 0.108 nan 8.280 nan 0.000 0.499 532 S N 0.444 116.266 115.700 0.203 0.000 2.565 532 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 532 S C -0.784 173.889 174.600 0.121 0.000 1.326 532 S CA -0.797 57.477 58.200 0.124 0.000 1.045 532 S CB 0.681 63.932 63.200 0.085 0.000 0.918 532 S HN 0.379 nan 8.310 nan 0.000 0.505 533 V N 4.493 124.472 119.914 0.109 0.000 2.357 533 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 533 V C -2.185 173.947 176.094 0.064 0.000 1.018 533 V CA -1.779 60.588 62.300 0.111 0.000 0.841 533 V CB 0.848 32.782 31.823 0.184 0.000 0.991 533 V HN 0.816 nan 8.190 nan 0.000 0.437 534 P HA 0.104 nan 4.420 nan 0.000 0.266 534 P C 0.902 178.193 177.300 -0.015 0.000 1.195 534 P CA -0.227 62.871 63.100 -0.002 0.000 0.768 534 P CB 0.732 32.416 31.700 -0.028 0.000 0.838 535 K N 1.566 121.958 120.400 -0.014 0.000 2.074 535 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 535 K C 1.499 178.068 176.600 -0.052 0.000 1.048 535 K CA 2.324 58.599 56.287 -0.021 0.000 0.926 535 K CB -0.586 31.905 32.500 -0.015 0.000 0.713 535 K HN 0.638 nan 8.250 nan 0.000 0.444 536 T N -0.018 114.496 114.554 -0.066 0.000 2.788 536 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 536 T C 1.858 176.464 174.700 -0.155 0.000 1.044 536 T CA 1.183 63.227 62.100 -0.093 0.000 1.139 536 T CB -0.281 68.536 68.868 -0.085 0.000 0.867 536 T HN 0.212 nan 8.240 nan 0.000 0.454 537 L N 0.932 122.046 121.223 -0.182 0.000 2.095 537 L HA 0.206 4.546 4.340 -0.000 0.000 0.204 537 L C 2.717 179.288 176.870 -0.499 0.000 1.080 537 L CA 1.636 56.276 54.840 -0.333 0.000 0.759 537 L CB -1.111 40.804 42.059 -0.240 0.000 0.914 537 L HN 0.182 nan 8.230 nan 0.000 0.439 538 Q N 0.093 119.763 119.800 -0.217 0.000 2.197 538 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 538 Q C 2.067 177.997 176.000 -0.116 0.000 0.984 538 Q CA 1.964 57.727 55.803 -0.067 0.000 0.869 538 Q CB -0.457 28.315 28.738 0.057 0.000 0.906 538 Q HN 0.605 nan 8.270 nan 0.000 0.426 539 A N -0.075 122.663 122.820 -0.137 0.000 2.125 539 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 539 A C 1.522 179.041 177.584 -0.108 0.000 1.156 539 A CA 1.178 53.162 52.037 -0.087 0.000 0.671 539 A CB -0.278 18.678 19.000 -0.073 0.000 0.794 539 A HN 0.250 nan 8.150 nan 0.000 0.459 540 R N -1.186 119.149 120.500 -0.274 0.000 2.300 540 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 540 R C -0.596 175.684 176.300 -0.034 0.000 0.920 540 R CA -0.023 55.945 56.100 -0.220 0.000 1.046 540 R CB -0.459 29.608 30.300 -0.389 0.000 0.984 540 R HN 0.561 nan 8.270 nan 0.000 0.493 541 F N 1.109 121.133 119.950 0.123 0.000 2.371 541 F HA 0.117 4.644 4.527 -0.000 0.000 0.363 541 F C 1.704 177.575 175.800 0.117 0.000 1.122 541 F CA -0.957 57.146 58.000 0.171 0.000 1.129 541 F CB 1.388 40.475 39.000 0.144 0.000 1.173 541 F HN -0.348 nan 8.300 nan 0.000 0.489 542 V N 1.151 121.264 119.914 0.332 0.000 2.427 542 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 542 V C 0.609 176.704 176.094 0.002 0.000 1.051 542 V CA 1.215 63.612 62.300 0.161 0.000 1.048 542 V CB -0.623 31.320 31.823 0.200 0.000 0.666 542 V HN 0.650 nan 8.190 nan 0.000 0.456 543 K N 0.130 120.459 120.400 -0.118 0.000 2.502 543 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 543 K C -1.212 175.277 176.600 -0.184 0.000 0.938 543 K CA -0.624 55.453 56.287 -0.350 0.000 0.819 543 K CB 2.362 34.258 32.500 -1.005 0.000 1.333 543 K HN 0.241 nan 8.250 nan 0.000 0.434 544 Q N 4.663 124.389 119.800 -0.122 0.000 2.321 544 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 544 Q C -1.473 174.506 176.000 -0.035 0.000 1.032 544 Q CA -0.702 55.096 55.803 -0.008 0.000 0.784 544 Q CB 1.362 30.119 28.738 0.031 0.000 1.264 544 Q HN 0.599 nan 8.270 nan 0.000 0.448 545 I N 3.355 123.963 120.570 0.062 0.000 2.406 545 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 545 I C -0.818 175.307 176.117 0.013 0.000 0.999 545 I CA -0.846 60.413 61.300 -0.070 0.000 1.124 545 I CB 1.782 39.659 38.000 -0.206 0.000 1.289 545 I HN 0.540 nan 8.210 nan 0.000 0.441 546 D N 7.030 127.376 120.400 -0.090 0.000 2.359 546 D HA 0.295 4.935 4.640 -0.000 0.000 0.230 546 D C -0.547 175.700 176.300 -0.087 0.000 1.118 546 D CA -0.087 53.913 54.000 0.002 0.000 0.844 546 D CB 1.162 41.947 40.800 -0.024 0.000 1.059 546 D HN 0.086 nan 8.370 nan 0.000 0.493 547 F N 1.705 121.595 119.950 -0.100 0.000 2.384 547 F HA 0.357 4.884 4.527 -0.000 0.000 0.338 547 F C 1.244 176.985 175.800 -0.098 0.000 1.103 547 F CA -0.313 57.616 58.000 -0.119 0.000 1.157 547 F CB 0.990 39.922 39.000 -0.114 0.000 1.167 547 F HN -0.080 nan 8.300 nan 0.000 0.529 548 R N 2.357 122.872 120.500 0.025 0.000 2.575 548 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 548 R C -2.785 173.475 176.300 -0.067 0.000 0.983 548 R CA -1.992 54.090 56.100 -0.030 0.000 0.887 548 R CB 1.825 32.080 30.300 -0.076 0.000 1.184 548 R HN 0.298 nan 8.270 nan 0.000 0.445 549 P HA 0.086 nan 4.420 nan 0.000 0.268 549 P C -1.159 176.026 177.300 -0.192 0.000 1.205 549 P CA -0.127 62.909 63.100 -0.107 0.000 0.771 549 P CB 0.632 32.283 31.700 -0.082 0.000 0.858 550 K N 2.101 122.325 120.400 -0.294 0.000 2.541 550 K HA 0.190 4.510 4.320 -0.000 0.000 0.250 550 K C 0.118 176.415 176.600 -0.505 0.000 0.950 550 K CA -0.614 55.379 56.287 -0.490 0.000 0.805 550 K CB 1.911 33.897 32.500 -0.856 0.000 1.166 550 K HN 0.289 nan 8.250 nan 0.000 0.430 551 D N 1.489 121.656 120.400 -0.387 0.000 2.133 551 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 551 D C 1.730 177.769 176.300 -0.434 0.000 0.997 551 D CA 1.990 55.746 54.000 -0.407 0.000 0.840 551 D CB 0.028 40.718 40.800 -0.184 0.000 0.947 551 D HN 0.658 nan 8.370 nan 0.000 0.452 552 Y N 0.425 120.650 120.300 -0.125 0.000 2.274 552 Y HA -0.011 4.539 4.550 -0.000 0.000 0.290 552 Y C 2.242 178.124 175.900 -0.031 0.000 1.145 552 Y CA 0.473 58.553 58.100 -0.033 0.000 1.203 552 Y CB -1.024 37.409 38.460 -0.045 0.000 0.984 552 Y HN -0.083 nan 8.280 nan 0.000 0.533 553 L N 0.702 121.770 121.223 -0.259 0.000 2.056 553 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 553 L C 2.802 179.798 176.870 0.210 0.000 1.078 553 L CA 1.910 56.750 54.840 -0.000 0.000 0.749 553 L CB -0.539 41.350 42.059 -0.284 0.000 0.901 553 L HN 0.265 nan 8.230 nan 0.000 0.433 554 K N -0.486 119.890 120.400 -0.040 0.000 2.001 554 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 554 K C 2.228 178.830 176.600 0.003 0.000 1.048 554 K CA 1.405 57.655 56.287 -0.062 0.000 0.932 554 K CB -0.122 32.235 32.500 -0.239 0.000 0.715 554 K HN 0.302 nan 8.250 nan 0.000 0.437 555 H N 0.526 119.631 119.070 0.060 0.000 2.387 555 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 555 H C 2.494 177.860 175.328 0.064 0.000 1.090 555 H CA 1.287 57.366 56.048 0.052 0.000 1.332 555 H CB -0.967 28.826 29.762 0.052 0.000 1.386 555 H HN 0.417 nan 8.280 nan 0.000 0.516 556 C N 0.949 120.387 119.300 0.230 0.000 2.413 556 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 556 C C 2.893 177.939 174.990 0.093 0.000 1.236 556 C CA 0.567 59.696 59.018 0.185 0.000 1.735 556 C CB -1.387 26.522 27.740 0.282 0.000 2.031 556 C HN 0.440 nan 8.230 nan 0.000 0.474 557 L N 0.690 121.954 121.223 0.069 0.000 2.042 557 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 557 L C 2.749 179.568 176.870 -0.085 0.000 1.076 557 L CA 2.154 56.925 54.840 -0.115 0.000 0.749 557 L CB -0.914 41.045 42.059 -0.166 0.000 0.893 557 L HN 0.486 nan 8.230 nan 0.000 0.432 558 E N 0.098 120.297 120.200 -0.002 0.000 2.219 558 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 558 E C 1.815 178.419 176.600 0.007 0.000 0.998 558 E CA 1.054 57.461 56.400 0.011 0.000 0.818 558 E CB -0.077 29.663 29.700 0.067 0.000 0.741 558 E HN 0.509 nan 8.360 nan 0.000 0.477 559 R N -0.257 120.253 120.500 0.017 0.000 2.432 559 R HA 0.184 4.524 4.340 -0.000 0.000 0.260 559 R C 0.256 176.573 176.300 0.028 0.000 0.935 559 R CA 0.021 56.140 56.100 0.031 0.000 1.080 559 R CB 0.891 31.221 30.300 0.050 0.000 1.155 559 R HN -0.131 nan 8.270 nan 0.000 0.531 560 S N 1.248 116.905 115.700 -0.071 0.000 2.665 560 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 560 S C 0.922 175.240 174.600 -0.470 0.000 1.084 560 S CA -0.459 57.599 58.200 -0.236 0.000 1.151 560 S CB 0.625 63.619 63.200 -0.343 0.000 1.151 560 S HN 0.279 nan 8.310 nan 0.000 0.461 561 E N 2.261 122.351 120.200 -0.183 0.000 2.169 561 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 561 E C 1.474 177.956 176.600 -0.196 0.000 1.016 561 E CA 1.787 58.093 56.400 -0.156 0.000 0.817 561 E CB -1.143 28.541 29.700 -0.026 0.000 0.736 561 E HN 0.718 nan 8.360 nan 0.000 0.462 562 F N 0.771 120.666 119.950 -0.091 0.000 2.250 562 F HA 0.001 4.528 4.527 -0.000 0.000 0.301 562 F C 2.302 177.993 175.800 -0.182 0.000 1.077 562 F CA 0.725 58.661 58.000 -0.107 0.000 1.348 562 F CB -0.797 38.158 39.000 -0.075 0.000 1.040 562 F HN -0.104 nan 8.300 nan 0.000 0.509 563 L N 0.046 120.704 121.223 -0.941 0.000 2.191 563 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 563 L C 2.319 178.898 176.870 -0.485 0.000 1.103 563 L CA 1.047 55.448 54.840 -0.732 0.000 0.769 563 L CB -0.449 41.081 42.059 -0.882 0.000 0.908 563 L HN 0.346 nan 8.230 nan 0.000 0.438 564 L N -1.559 119.428 121.223 -0.394 0.000 2.316 564 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 564 L C 2.264 179.031 176.870 -0.171 0.000 1.070 564 L CA 0.362 55.034 54.840 -0.281 0.000 0.820 564 L CB -0.154 41.752 42.059 -0.256 0.000 0.992 564 L HN 0.125 nan 8.230 nan 0.000 0.466 565 E N 0.759 120.882 120.200 -0.129 0.000 2.153 565 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 565 E C 1.249 177.832 176.600 -0.029 0.000 0.988 565 E CA 0.991 57.359 56.400 -0.053 0.000 0.811 565 E CB 0.203 29.899 29.700 -0.008 0.000 0.746 565 E HN 0.341 nan 8.360 nan 0.000 0.466 566 K N 0.096 120.468 120.400 -0.047 0.000 2.397 566 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 566 K C -0.351 176.202 176.600 -0.079 0.000 1.022 566 K CA -0.155 56.121 56.287 -0.018 0.000 1.141 566 K CB 0.565 33.078 32.500 0.022 0.000 0.857 566 K HN -0.039 nan 8.250 nan 0.000 0.514 567 R N 0.574 120.999 120.500 -0.124 0.000 3.333 567 R HA -0.198 4.142 4.340 -0.000 0.000 0.256 567 R C 0.643 176.816 176.300 -0.212 0.000 1.010 567 R CA 0.153 56.178 56.100 -0.125 0.000 0.680 567 R CB -2.212 28.074 30.300 -0.024 0.000 1.102 567 R HN 0.317 nan 8.270 nan 0.000 0.440 568 I N -0.101 120.215 120.570 -0.423 0.000 2.429 568 I HA -0.172 3.998 4.170 -0.000 0.000 0.247 568 I C 2.338 178.248 176.117 -0.345 0.000 1.099 568 I CA 1.272 62.149 61.300 -0.706 0.000 1.422 568 I CB -0.118 37.302 38.000 -0.968 0.000 1.112 568 I HN 0.348 nan 8.210 nan 0.000 0.430 569 I N -0.011 120.371 120.570 -0.313 0.000 2.756 569 I HA -0.185 3.985 4.170 -0.000 0.000 0.262 569 I C 1.823 177.905 176.117 -0.058 0.000 1.225 569 I CA 0.960 62.148 61.300 -0.186 0.000 1.472 569 I CB -0.468 37.272 38.000 -0.433 0.000 1.094 569 I HN 0.318 nan 8.210 nan 0.000 0.454 570 Q N 1.515 121.270 119.800 -0.074 0.000 2.247 570 Q HA 0.231 4.571 4.340 -0.000 0.000 0.204 570 Q C 0.692 176.722 176.000 0.049 0.000 0.872 570 Q CA 0.028 55.830 55.803 -0.003 0.000 0.951 570 Q CB 0.026 28.747 28.738 -0.028 0.000 1.099 570 Q HN 0.442 nan 8.270 nan 0.000 0.501 571 S N 0.208 115.958 115.700 0.082 0.000 2.537 571 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 571 S C 1.150 175.861 174.600 0.184 0.000 1.272 571 S CA 0.029 58.339 58.200 0.183 0.000 1.050 571 S CB 1.224 64.660 63.200 0.394 0.000 0.961 571 S HN 0.366 nan 8.310 nan 0.000 0.496 572 G N 4.023 112.905 108.800 0.138 0.000 2.443 572 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 572 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 572 G C 1.180 176.127 174.900 0.077 0.000 1.131 572 G CA 0.455 45.611 45.100 0.093 0.000 0.775 572 G HN 0.782 nan 8.290 nan 0.000 0.547 573 I N 1.066 121.708 120.570 0.120 0.000 2.394 573 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 573 I C 3.175 179.405 176.117 0.188 0.000 1.136 573 I CA 0.756 62.092 61.300 0.059 0.000 1.425 573 I CB -0.032 37.923 38.000 -0.076 0.000 1.079 573 I HN 0.246 nan 8.210 nan 0.000 0.425 574 A N 0.809 123.855 122.820 0.377 0.000 1.930 574 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 574 A C 2.258 179.968 177.584 0.209 0.000 1.175 574 A CA 1.223 53.478 52.037 0.364 0.000 0.627 574 A CB -0.643 18.542 19.000 0.309 0.000 0.815 574 A HN 0.373 nan 8.150 nan 0.000 0.443 575 L N -1.126 120.193 121.223 0.160 0.000 2.109 575 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 575 L C 2.506 179.422 176.870 0.077 0.000 1.086 575 L CA 0.804 55.721 54.840 0.129 0.000 0.760 575 L CB -0.488 41.638 42.059 0.112 0.000 0.910 575 L HN 0.428 nan 8.230 nan 0.000 0.437 576 L N 0.034 121.246 121.223 -0.018 0.000 2.093 576 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 576 L C 2.296 179.144 176.870 -0.037 0.000 1.085 576 L CA 1.652 56.406 54.840 -0.144 0.000 0.755 576 L CB -0.444 41.423 42.059 -0.321 0.000 0.904 576 L HN 0.103 nan 8.230 nan 0.000 0.435 577 L N -1.358 119.869 121.223 0.005 0.000 2.046 577 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 577 L C 2.625 179.589 176.870 0.157 0.000 1.077 577 L CA 1.824 56.692 54.840 0.047 0.000 0.747 577 L CB -0.463 41.634 42.059 0.064 0.000 0.896 577 L HN 0.415 nan 8.230 nan 0.000 0.432 578 M N -0.184 119.534 119.600 0.196 0.000 2.086 578 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 578 M C 2.278 178.832 176.300 0.424 0.000 1.067 578 M CA 1.881 57.378 55.300 0.328 0.000 1.116 578 M CB -0.055 32.718 32.600 0.289 0.000 1.348 578 M HN 0.178 nan 8.290 nan 0.000 0.407 579 L N 0.086 121.500 121.223 0.319 0.000 2.046 579 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 579 L C 2.398 179.564 176.870 0.494 0.000 1.077 579 L CA 1.319 56.392 54.840 0.389 0.000 0.747 579 L CB -0.721 41.541 42.059 0.338 0.000 0.896 579 L HN 0.393 nan 8.230 nan 0.000 0.432 580 I N -1.266 119.518 120.570 0.357 0.000 2.226 580 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 580 I C 2.440 178.684 176.117 0.212 0.000 1.100 580 I CA 1.512 62.944 61.300 0.220 0.000 1.374 580 I CB -0.394 37.674 38.000 0.113 0.000 1.057 580 I HN 0.526 nan 8.210 nan 0.000 0.413 581 W N 0.926 122.245 121.300 0.031 0.000 2.381 581 W HA -0.223 4.437 4.660 -0.000 0.000 0.301 581 W C 2.145 178.546 176.519 -0.197 0.000 1.205 581 W CA 1.539 58.793 57.345 -0.151 0.000 1.285 581 W CB -0.279 28.973 29.460 -0.348 0.000 1.133 581 W HN 0.129 nan 8.180 nan 0.000 0.521 582 Y N 0.575 120.965 120.300 0.151 0.000 2.389 582 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 582 Y C 1.379 177.310 175.900 0.051 0.000 1.117 582 Y CA 0.839 58.978 58.100 0.066 0.000 1.195 582 Y CB -0.469 38.088 38.460 0.161 0.000 1.076 582 Y HN -0.459 nan 8.280 nan 0.000 0.548 583 R N 1.272 121.950 120.500 0.297 0.000 2.459 583 R HA 0.274 4.614 4.340 -0.000 0.000 0.281 583 R C -2.764 173.688 176.300 0.252 0.000 1.050 583 R CA -2.560 53.671 56.100 0.218 0.000 1.055 583 R CB -0.712 29.696 30.300 0.179 0.000 1.045 583 R HN -0.028 nan 8.270 nan 0.000 0.495 584 P HA -0.062 nan 4.420 nan 0.000 0.268 584 P C 1.236 178.706 177.300 0.284 0.000 1.204 584 P CA -0.088 63.094 63.100 0.138 0.000 0.768 584 P CB 0.510 32.250 31.700 0.067 0.000 0.842 585 V N 1.711 121.740 119.914 0.193 0.000 2.453 585 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 585 V C 1.930 178.210 176.094 0.310 0.000 1.068 585 V CA 2.097 64.516 62.300 0.197 0.000 1.070 585 V CB -2.096 29.751 31.823 0.041 0.000 0.664 585 V HN 0.528 nan 8.190 nan 0.000 0.461 586 A N 0.189 123.134 122.820 0.208 0.000 2.070 586 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 586 A C 2.139 179.846 177.584 0.205 0.000 1.159 586 A CA 1.686 53.826 52.037 0.172 0.000 0.656 586 A CB -0.565 18.498 19.000 0.106 0.000 0.800 586 A HN 0.713 nan 8.150 nan 0.000 0.453 587 E N -1.330 119.011 120.200 0.236 0.000 2.347 587 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 587 E C -0.504 176.175 176.600 0.132 0.000 1.008 587 E CA -0.012 56.478 56.400 0.150 0.000 0.852 587 E CB -0.028 29.662 29.700 -0.017 0.000 0.783 587 E HN 0.653 nan 8.360 nan 0.000 0.505 588 F N 0.937 120.989 119.950 0.170 0.000 2.370 588 F HA 0.322 4.849 4.527 -0.000 0.000 0.324 588 F C 0.825 176.690 175.800 0.108 0.000 1.116 588 F CA -1.083 57.017 58.000 0.167 0.000 1.123 588 F CB 0.395 39.504 39.000 0.181 0.000 1.238 588 F HN -0.202 nan 8.300 nan 0.000 0.536 589 A N 1.574 124.547 122.820 0.255 0.000 2.546 589 A HA 0.146 4.466 4.320 -0.000 0.000 0.243 589 A C 1.122 178.794 177.584 0.147 0.000 1.063 589 A CA -0.527 51.592 52.037 0.137 0.000 0.757 589 A CB 0.046 19.085 19.000 0.064 0.000 0.991 589 A HN 0.863 nan 8.150 nan 0.000 0.503 590 Q N 3.368 123.230 119.800 0.103 0.000 2.133 590 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 590 Q C 1.721 177.767 176.000 0.076 0.000 0.991 590 Q CA 2.598 58.453 55.803 0.086 0.000 0.867 590 Q CB -1.334 27.441 28.738 0.061 0.000 0.911 590 Q HN 0.973 nan 8.270 nan 0.000 0.417 591 S N 0.657 116.397 115.700 0.067 0.000 2.442 591 S HA -0.075 4.395 4.470 -0.000 0.000 0.236 591 S C 1.769 176.413 174.600 0.072 0.000 1.007 591 S CA 1.012 59.247 58.200 0.058 0.000 0.965 591 S CB -0.683 62.543 63.200 0.044 0.000 0.773 591 S HN 0.676 nan 8.310 nan 0.000 0.504 592 I N -2.231 118.399 120.570 0.100 0.000 4.082 592 I HA 0.261 4.431 4.170 -0.000 0.000 0.337 592 I C 1.889 178.057 176.117 0.085 0.000 1.352 592 I CA -0.399 60.968 61.300 0.111 0.000 1.097 592 I CB -0.292 37.808 38.000 0.167 0.000 1.048 592 I HN 0.079 nan 8.210 nan 0.000 0.393 593 Q N 2.288 122.137 119.800 0.081 0.000 2.096 593 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 593 Q C 2.515 178.517 176.000 0.004 0.000 0.982 593 Q CA 2.488 58.313 55.803 0.037 0.000 0.850 593 Q CB -0.201 28.578 28.738 0.068 0.000 0.901 593 Q HN 0.781 nan 8.270 nan 0.000 0.422 594 S N 0.542 116.256 115.700 0.024 0.000 2.382 594 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 594 S C 1.902 176.516 174.600 0.024 0.000 1.027 594 S CA 1.079 59.288 58.200 0.016 0.000 0.991 594 S CB -0.244 62.967 63.200 0.019 0.000 0.823 594 S HN 0.265 nan 8.310 nan 0.000 0.469 595 R N 0.460 120.992 120.500 0.054 0.000 2.092 595 R HA 0.072 4.412 4.340 -0.000 0.000 0.231 595 R C 2.002 178.396 176.300 0.157 0.000 1.119 595 R CA 1.312 57.479 56.100 0.112 0.000 0.970 595 R CB -0.259 30.129 30.300 0.147 0.000 0.864 595 R HN 0.374 nan 8.270 nan 0.000 0.440 596 I N 0.506 121.095 120.570 0.032 0.000 2.394 596 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 596 I C 2.228 178.329 176.117 -0.026 0.000 1.136 596 I CA 0.994 62.243 61.300 -0.084 0.000 1.425 596 I CB -0.802 36.904 38.000 -0.490 0.000 1.079 596 I HN 0.054 nan 8.210 nan 0.000 0.425 597 V N 1.033 120.928 119.914 -0.032 0.000 2.343 597 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 597 V C 2.415 178.494 176.094 -0.025 0.000 1.051 597 V CA 1.639 63.920 62.300 -0.032 0.000 1.036 597 V CB -0.648 31.156 31.823 -0.030 0.000 0.654 597 V HN 0.421 nan 8.190 nan 0.000 0.451 598 E N -1.177 119.003 120.200 -0.034 0.000 2.118 598 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 598 E C 2.031 178.511 176.600 -0.200 0.000 0.992 598 E CA 1.789 58.111 56.400 -0.130 0.000 0.804 598 E CB -0.228 29.367 29.700 -0.176 0.000 0.741 598 E HN 0.726 nan 8.360 nan 0.000 0.458 599 W N 1.293 122.568 121.300 -0.041 0.000 2.418 599 W HA -0.037 4.623 4.660 -0.000 0.000 0.292 599 W C 2.251 178.761 176.519 -0.015 0.000 1.213 599 W CA 0.620 57.950 57.345 -0.024 0.000 1.283 599 W CB 0.076 29.519 29.460 -0.029 0.000 1.119 599 W HN -0.078 nan 8.180 nan 0.000 0.542 600 K N 0.347 120.836 120.400 0.147 0.000 2.103 600 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 600 K C 1.655 178.269 176.600 0.023 0.000 1.048 600 K CA 1.746 58.070 56.287 0.061 0.000 0.930 600 K CB -0.236 32.247 32.500 -0.028 0.000 0.716 600 K HN 0.263 nan 8.250 nan 0.000 0.444 601 E N 0.157 120.347 120.200 -0.017 0.000 2.072 601 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 601 E C 2.049 178.624 176.600 -0.042 0.000 0.985 601 E CA 0.760 57.134 56.400 -0.044 0.000 0.801 601 E CB -0.003 29.654 29.700 -0.071 0.000 0.750 601 E HN 0.092 nan 8.360 nan 0.000 0.452 602 R N 1.153 121.606 120.500 -0.079 0.000 2.083 602 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 602 R C 2.009 178.321 176.300 0.020 0.000 1.137 602 R CA 1.259 57.294 56.100 -0.109 0.000 0.951 602 R CB -0.668 29.459 30.300 -0.288 0.000 0.851 602 R HN 0.089 nan 8.270 nan 0.000 0.434 603 L N 0.993 122.317 121.223 0.168 0.000 2.056 603 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 603 L C 1.752 178.849 176.870 0.378 0.000 1.078 603 L CA 1.954 57.015 54.840 0.368 0.000 0.749 603 L CB -0.755 41.614 42.059 0.518 0.000 0.901 603 L HN 0.251 nan 8.230 nan 0.000 0.433 604 D N -0.729 119.790 120.400 0.199 0.000 2.178 604 D HA -0.214 4.425 4.640 -0.000 0.000 0.201 604 D C 2.138 178.484 176.300 0.077 0.000 0.980 604 D CA 0.914 54.988 54.000 0.125 0.000 0.842 604 D CB 0.090 40.885 40.800 -0.009 0.000 0.948 604 D HN 0.342 nan 8.370 nan 0.000 0.472 605 K N 0.839 121.247 120.400 0.013 0.000 2.062 605 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 605 K C 1.743 178.277 176.600 -0.110 0.000 1.051 605 K CA 0.926 57.185 56.287 -0.047 0.000 0.941 605 K CB 0.296 32.752 32.500 -0.073 0.000 0.719 605 K HN -0.050 nan 8.250 nan 0.000 0.440 606 E N -0.274 119.809 120.200 -0.194 0.000 2.076 606 E HA -0.045 4.304 4.350 -0.000 0.000 0.190 606 E C -0.069 176.072 176.600 -0.766 0.000 0.979 606 E CA 0.836 56.892 56.400 -0.573 0.000 0.807 606 E CB 0.155 29.345 29.700 -0.850 0.000 0.761 606 E HN 0.177 nan 8.360 nan 0.000 0.454 607 F N 0.493 120.512 119.950 0.116 0.000 2.547 607 F HA 0.224 4.751 4.527 -0.000 0.000 0.316 607 F C 0.448 176.394 175.800 0.242 0.000 1.121 607 F CA -1.150 56.935 58.000 0.142 0.000 0.911 607 F CB 1.543 40.576 39.000 0.054 0.000 1.179 607 F HN -0.269 nan 8.300 nan 0.000 0.443 608 S N 2.404 118.311 115.700 0.345 0.000 2.652 608 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 608 S C 0.953 175.775 174.600 0.371 0.000 1.243 608 S CA -0.822 57.541 58.200 0.271 0.000 0.999 608 S CB 0.948 64.244 63.200 0.160 0.000 0.973 608 S HN 0.719 nan 8.310 nan 0.000 0.544 609 L N 0.995 122.398 121.223 0.300 0.000 2.131 609 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 609 L C 2.767 179.806 176.870 0.281 0.000 1.092 609 L CA 1.180 56.229 54.840 0.348 0.000 0.759 609 L CB -0.932 41.244 42.059 0.196 0.000 0.903 609 L HN 0.726 nan 8.230 nan 0.000 0.435 610 S N -0.366 115.445 115.700 0.185 0.000 2.355 610 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 610 S C 2.086 176.758 174.600 0.121 0.000 1.031 610 S CA 1.090 59.361 58.200 0.118 0.000 0.993 610 S CB -0.174 63.070 63.200 0.075 0.000 0.859 610 S HN 0.158 nan 8.310 nan 0.000 0.453 611 V N 0.771 120.786 119.914 0.169 0.000 2.332 611 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 611 V C 1.994 178.174 176.094 0.144 0.000 1.055 611 V CA 1.902 64.305 62.300 0.172 0.000 1.038 611 V CB -0.742 31.234 31.823 0.256 0.000 0.651 611 V HN 0.557 nan 8.190 nan 0.000 0.450 612 Y N 0.997 121.316 120.300 0.031 0.000 2.163 612 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 612 Y C 2.635 178.515 175.900 -0.034 0.000 1.136 612 Y CA 1.812 59.831 58.100 -0.135 0.000 1.147 612 Y CB -0.405 37.875 38.460 -0.299 0.000 0.987 612 Y HN 0.286 nan 8.280 nan 0.000 0.509 613 Q N -0.213 119.554 119.800 -0.055 0.000 2.181 613 Q HA -0.245 4.095 4.340 -0.000 0.000 0.205 613 Q C 2.125 178.080 176.000 -0.074 0.000 0.980 613 Q CA 1.797 57.543 55.803 -0.095 0.000 0.862 613 Q CB -0.172 28.591 28.738 0.042 0.000 0.905 613 Q HN 0.211 nan 8.270 nan 0.000 0.429 614 K N 0.816 121.198 120.400 -0.029 0.000 2.097 614 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 614 K C 1.775 178.408 176.600 0.054 0.000 1.050 614 K CA 1.300 57.610 56.287 0.038 0.000 0.938 614 K CB -0.026 32.497 32.500 0.039 0.000 0.718 614 K HN 0.146 nan 8.250 nan 0.000 0.442 615 M N 0.215 119.773 119.600 -0.070 0.000 2.086 615 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 615 M C 2.026 178.262 176.300 -0.105 0.000 1.067 615 M CA 1.765 57.014 55.300 -0.086 0.000 1.116 615 M CB -0.285 32.212 32.600 -0.171 0.000 1.348 615 M HN 0.035 nan 8.290 nan 0.000 0.407 616 K N -0.333 119.926 120.400 -0.236 0.000 2.097 616 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 616 K C 1.861 178.429 176.600 -0.054 0.000 1.049 616 K CA 1.390 57.581 56.287 -0.159 0.000 0.933 616 K CB -0.354 32.027 32.500 -0.198 0.000 0.717 616 K HN 0.171 nan 8.250 nan 0.000 0.442 617 F N 3.060 122.929 119.950 -0.135 0.000 2.075 617 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 617 F C 1.842 177.589 175.800 -0.089 0.000 1.113 617 F CA 1.529 59.467 58.000 -0.104 0.000 1.218 617 F CB -0.349 38.607 39.000 -0.073 0.000 0.984 617 F HN 0.025 nan 8.300 nan 0.000 0.472 618 N N 0.506 119.198 118.700 -0.014 0.000 2.104 618 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 618 N C 2.080 177.520 175.510 -0.117 0.000 1.024 618 N CA 1.738 54.742 53.050 -0.078 0.000 0.853 618 N CB -0.836 37.683 38.487 0.053 0.000 1.008 618 N HN 0.263 nan 8.380 nan 0.000 0.424 619 V N 1.589 121.460 119.914 -0.072 0.000 2.261 619 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 619 V C 2.413 178.415 176.094 -0.154 0.000 1.047 619 V CA 1.875 64.164 62.300 -0.018 0.000 1.015 619 V CB -1.037 30.787 31.823 0.002 0.000 0.642 619 V HN 0.316 nan 8.190 nan 0.000 0.446 620 A N -0.834 121.750 122.820 -0.392 0.000 2.019 620 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 620 A C 2.087 179.266 177.584 -0.674 0.000 1.164 620 A CA 1.702 53.258 52.037 -0.802 0.000 0.644 620 A CB -0.388 18.237 19.000 -0.626 0.000 0.805 620 A HN 0.442 nan 8.150 nan 0.000 0.449 621 M N -1.656 117.646 119.600 -0.495 0.000 2.556 621 M HA 0.138 4.618 4.480 -0.000 0.000 0.245 621 M C 1.475 177.704 176.300 -0.119 0.000 1.128 621 M CA 0.842 55.920 55.300 -0.369 0.000 1.069 621 M CB -0.948 31.360 32.600 -0.487 0.000 1.469 621 M HN 0.764 nan 8.290 nan 0.000 0.494 622 G N 1.917 110.710 108.800 -0.011 0.000 2.147 622 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 622 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 622 G C 0.155 175.114 174.900 0.099 0.000 1.005 622 G CA 0.156 45.348 45.100 0.153 0.000 0.713 622 G HN 0.465 nan 8.290 nan 0.000 0.515 623 I N -0.008 120.584 120.570 0.036 0.000 3.100 623 I HA 0.620 4.790 4.170 -0.000 0.000 0.312 623 I C 1.397 177.552 176.117 0.063 0.000 1.063 623 I CA -0.928 60.395 61.300 0.037 0.000 1.031 623 I CB 1.327 39.334 38.000 0.011 0.000 1.243 623 I HN 0.107 nan 8.210 nan 0.000 0.483 624 G N 1.135 109.977 108.800 0.070 0.000 2.272 624 G HA2 0.224 4.184 3.960 -0.000 0.000 0.247 624 G HA3 0.224 4.184 3.960 -0.000 0.000 0.247 624 G C 0.951 175.918 174.900 0.111 0.000 1.272 624 G CA -0.420 44.736 45.100 0.094 0.000 0.921 624 G HN 0.474 nan 8.290 nan 0.000 0.495 625 V N 3.927 123.918 119.914 0.129 0.000 2.317 625 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 625 V C 1.817 177.999 176.094 0.147 0.000 1.065 625 V CA 1.346 63.728 62.300 0.138 0.000 1.049 625 V CB -0.941 30.979 31.823 0.161 0.000 0.651 625 V HN 0.511 nan 8.190 nan 0.000 0.450 626 L N -0.317 121.018 121.223 0.187 0.000 2.454 626 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 626 L C 0.378 177.312 176.870 0.108 0.000 1.136 626 L CA -0.158 54.766 54.840 0.141 0.000 0.804 626 L CB 0.428 42.560 42.059 0.123 0.000 1.181 626 L HN 0.291 nan 8.230 nan 0.000 0.469 627 D N 0.000 120.452 120.400 0.087 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.044 54.000 0.074 0.000 0.868 627 D CB 0.000 40.839 40.800 0.065 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683