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 2qoh_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEXX DATA SEQUENCE XEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESS 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 -5.299 3.960 -15.431 0.000 0.244 228 G C 0.000 174.852 174.900 -0.080 0.000 0.946 228 G CA 0.000 44.976 45.100 -0.206 0.000 0.502 229 S N 0.520 116.207 115.700 -0.023 0.000 2.638 229 S HA 0.590 -4.199 4.470 -15.431 0.000 0.302 229 S C -1.669 172.978 174.600 0.078 0.000 1.096 229 S CA -0.957 57.261 58.200 0.031 0.000 0.953 229 S CB 2.467 65.691 63.200 0.039 0.000 1.107 229 S HN -0.068 nan 8.310 nan 0.000 0.503 230 P HA -0.139 nan 4.420 nan 0.000 0.217 230 P C 0.286 177.631 177.300 0.076 0.000 1.158 230 P CA 1.343 64.478 63.100 0.059 0.000 0.887 230 P CB 0.045 31.768 31.700 0.039 0.000 0.792 231 N N -2.231 116.518 118.700 0.081 0.000 2.327 231 N HA 0.038 -4.481 4.740 -15.431 0.000 0.231 231 N C -0.136 175.434 175.510 0.101 0.000 1.130 231 N CA -0.263 52.830 53.050 0.071 0.000 0.845 231 N CB -0.621 37.895 38.487 0.048 0.000 1.073 231 N HN 0.274 nan 8.380 nan 0.000 0.496 232 Y N 1.664 121.970 120.300 0.009 0.000 2.411 232 Y HA 0.240 -4.468 4.550 -15.430 0.000 0.333 232 Y C -0.170 175.735 175.900 0.009 0.000 1.186 232 Y CA -0.107 57.997 58.100 0.007 0.000 1.381 232 Y CB 0.669 39.129 38.460 0.000 0.000 1.273 232 Y HN -0.022 nan 8.280 nan 0.000 0.546 233 D N 5.689 125.578 120.400 -0.853 0.000 2.616 233 D HA 0.086 -4.532 4.640 -15.431 0.000 0.238 233 D C 0.099 175.878 176.300 -0.869 0.000 1.354 233 D CA -0.480 53.104 54.000 -0.694 0.000 0.970 233 D CB 1.273 41.927 40.800 -0.244 0.000 1.369 233 D HN 0.841 nan 8.370 nan 0.000 0.585 234 K N 1.824 121.668 120.400 -0.928 0.000 2.362 234 K HA -0.128 -5.067 4.320 -15.431 0.000 0.202 234 K C 0.752 177.052 176.600 -0.499 0.000 1.045 234 K CA 1.025 56.937 56.287 -0.625 0.000 0.936 234 K CB 0.005 32.210 32.500 -0.493 0.000 0.747 234 K HN 0.391 nan 8.250 nan 0.000 0.467 235 W N 1.562 122.755 121.300 -0.177 0.000 2.907 235 W HA 0.201 -4.394 4.660 -15.424 0.000 0.271 235 W C 0.149 176.602 176.519 -0.110 0.000 1.253 235 W CA -0.759 56.516 57.345 -0.117 0.000 1.501 235 W CB 0.528 29.921 29.460 -0.111 0.000 1.047 235 W HN -0.141 nan 8.180 nan 0.000 0.610 236 E N 1.528 121.768 120.200 0.066 0.000 2.376 236 E HA 0.125 -4.784 4.350 -15.431 0.000 0.266 236 E C -0.061 176.553 176.600 0.024 0.000 1.009 236 E CA 0.713 57.132 56.400 0.031 0.000 0.902 236 E CB 0.648 30.342 29.700 -0.010 0.000 0.972 236 E HN 0.112 nan 8.360 nan 0.000 0.439 237 M N 1.618 121.227 119.600 0.015 0.000 2.664 237 M HA 0.237 -4.542 4.480 -15.431 0.000 0.314 237 M C 0.107 176.415 176.300 0.014 0.000 1.200 237 M CA -0.969 54.333 55.300 0.003 0.000 0.916 237 M CB 1.705 34.249 32.600 -0.093 0.000 1.717 237 M HN 0.081 nan 8.290 nan 0.000 0.470 238 E N 2.392 122.617 120.200 0.042 0.000 2.223 238 E HA 0.109 -4.800 4.350 -15.431 0.000 0.282 238 E C 0.768 177.385 176.600 0.028 0.000 1.046 238 E CA -0.070 56.351 56.400 0.035 0.000 0.857 238 E CB 0.906 30.645 29.700 0.065 0.000 1.055 238 E HN 0.561 nan 8.360 nan 0.000 0.409 239 R N 1.980 122.465 120.500 -0.024 0.000 2.117 239 R HA -0.156 -5.075 4.340 -15.431 0.000 0.243 239 R C 1.297 177.643 176.300 0.077 0.000 1.143 239 R CA 1.981 58.065 56.100 -0.027 0.000 0.968 239 R CB -1.282 28.876 30.300 -0.236 0.000 0.863 239 R HN 0.431 nan 8.270 nan 0.000 0.444 240 T N -1.907 112.679 114.554 0.053 0.000 3.155 240 T HA -0.048 -4.956 4.350 -15.431 0.000 0.264 240 T C 0.888 175.654 174.700 0.111 0.000 1.160 240 T CA 1.252 63.396 62.100 0.074 0.000 1.075 240 T CB -0.084 68.813 68.868 0.049 0.000 0.921 240 T HN 0.146 nan 8.240 nan 0.000 0.533 241 D N 0.297 120.779 120.400 0.137 0.000 2.317 241 D HA 0.151 -4.468 4.640 -15.431 0.000 0.211 241 D C 0.161 176.615 176.300 0.256 0.000 0.966 241 D CA 0.367 54.498 54.000 0.220 0.000 0.876 241 D CB 0.080 41.034 40.800 0.257 0.000 0.927 241 D HN 0.377 nan 8.370 nan 0.000 0.519 242 I N 0.683 121.359 120.570 0.177 0.000 2.404 242 I HA 0.193 -4.896 4.170 -15.431 0.000 0.293 242 I C 0.125 176.320 176.117 0.129 0.000 0.992 242 I CA -0.276 61.119 61.300 0.157 0.000 1.149 242 I CB 1.663 39.740 38.000 0.127 0.000 1.315 242 I HN -0.317 nan 8.210 nan 0.000 0.446 243 T N 7.151 121.768 114.554 0.106 0.000 2.744 243 T HA 0.427 -4.482 4.350 -15.431 0.000 0.291 243 T C 0.331 175.050 174.700 0.032 0.000 0.957 243 T CA -0.490 61.653 62.100 0.071 0.000 1.002 243 T CB 0.591 69.502 68.868 0.072 0.000 0.919 243 T HN 0.242 nan 8.240 nan 0.000 0.468 244 M N 3.815 123.418 119.600 0.004 0.000 2.233 244 M HA 0.401 -4.378 4.480 -15.431 0.000 0.355 244 M C 0.746 177.062 176.300 0.027 0.000 1.191 244 M CA -0.263 55.006 55.300 -0.051 0.000 1.101 244 M CB 1.551 34.052 32.600 -0.165 0.000 1.592 244 M HN 0.591 nan 8.290 nan 0.000 0.461 245 K N 1.696 122.148 120.400 0.086 0.000 3.233 245 K HA 0.246 -4.693 4.320 -15.431 0.000 0.241 245 K C 0.070 176.862 176.600 0.321 0.000 1.172 245 K CA 0.007 56.417 56.287 0.205 0.000 1.272 245 K CB 0.371 33.047 32.500 0.293 0.000 1.914 245 K HN 0.740 nan 8.250 nan 0.000 0.454 246 H N 0.468 119.663 119.070 0.208 0.000 2.928 246 H HA 0.364 -4.339 4.556 -15.431 0.000 0.371 246 H C -1.203 174.209 175.328 0.140 0.000 1.186 246 H CA -0.913 55.263 56.048 0.213 0.000 1.134 246 H CB 1.133 30.955 29.762 0.100 0.000 1.824 246 H HN -0.043 nan 8.280 nan 0.000 0.554 247 K N 2.066 122.365 120.400 -0.170 0.000 2.412 247 K HA 0.115 -4.824 4.320 -15.431 0.000 0.284 247 K C 0.027 176.491 176.600 -0.228 0.000 1.046 247 K CA -0.319 55.617 56.287 -0.584 0.000 0.999 247 K CB 0.180 32.323 32.500 -0.595 0.000 0.941 247 K HN 0.405 nan 8.250 nan 0.000 0.474 248 L N 0.916 122.024 121.223 -0.192 0.000 2.479 248 L HA 0.455 -4.464 4.340 -15.431 0.000 0.249 248 L C 1.119 178.027 176.870 0.064 0.000 1.178 248 L CA -0.005 54.827 54.840 -0.012 0.000 0.811 248 L CB -0.199 41.889 42.059 0.048 0.000 1.187 248 L HN 0.758 nan 8.230 nan 0.000 0.480 249 G N -1.032 107.843 108.800 0.126 0.000 2.296 249 G HA2 0.024 -5.275 3.960 -15.431 0.000 0.282 249 G HA3 0.024 -5.275 3.960 -15.431 0.000 0.282 249 G C 0.943 175.841 174.900 -0.003 0.000 1.014 249 G CA 0.699 45.872 45.100 0.121 0.000 0.812 249 G HN 2.101 nan 8.290 nan 0.000 0.508 250 G N -1.170 107.641 108.800 0.019 0.000 2.395 250 G HA2 0.223 -5.076 3.960 -15.431 0.000 0.300 250 G HA3 0.223 -5.076 3.960 -15.431 0.000 0.300 250 G C 2.130 176.993 174.900 -0.061 0.000 0.998 250 G CA 0.863 45.957 45.100 -0.010 0.000 1.046 250 G HN 2.473 nan 8.290 nan 0.000 0.513 251 G N -0.742 108.009 108.800 -0.082 0.000 2.196 251 G HA2 -0.441 -5.740 3.960 -15.431 0.000 0.268 251 G HA3 -0.441 -5.740 3.960 -15.431 0.000 0.268 251 G C 1.201 176.017 174.900 -0.140 0.000 0.975 251 G CA 1.453 46.490 45.100 -0.105 0.000 0.648 251 G HN 1.516 nan 8.290 nan 0.000 0.538 252 Q N -0.961 118.703 119.800 -0.227 0.000 2.308 252 Q HA -0.106 -5.024 4.340 -15.431 0.000 0.209 252 Q C 1.511 177.146 176.000 -0.609 0.000 0.985 252 Q CA 1.784 57.328 55.803 -0.432 0.000 0.881 252 Q CB -0.148 28.243 28.738 -0.579 0.000 0.917 252 Q HN 0.761 nan 8.270 nan 0.000 0.443 253 Y N -1.206 119.059 120.300 -0.059 0.000 2.531 253 Y HA 0.368 -4.342 4.550 -15.434 0.000 0.249 253 Y C 1.055 176.930 175.900 -0.042 0.000 1.168 253 Y CA 0.214 58.280 58.100 -0.057 0.000 1.226 253 Y CB 1.017 39.436 38.460 -0.069 0.000 1.177 253 Y HN 0.261 nan 8.280 nan 0.000 0.527 254 G N 0.518 109.338 108.800 0.033 0.000 2.527 254 G HA2 -0.230 -5.529 3.960 -15.431 0.000 0.227 254 G HA3 -0.230 -5.529 3.960 -15.431 0.000 0.227 254 G C -0.271 174.642 174.900 0.022 0.000 1.291 254 G CA -0.633 44.489 45.100 0.036 0.000 0.904 254 G HN 0.069 nan 8.290 nan 0.000 0.577 255 E N 0.723 120.977 120.200 0.090 0.000 2.614 255 E HA 0.317 -4.592 4.350 -15.431 0.000 0.321 255 E C 0.162 176.891 176.600 0.214 0.000 1.354 255 E CA 0.305 56.811 56.400 0.176 0.000 1.469 255 E CB -0.078 29.794 29.700 0.287 0.000 1.197 255 E HN 0.510 nan 8.360 nan 0.000 0.497 256 V N 2.452 122.378 119.914 0.020 0.000 2.409 256 V HA 0.310 -4.829 4.120 -15.431 0.000 0.291 256 V C -0.629 175.425 176.094 -0.065 0.000 1.020 256 V CA -0.777 61.569 62.300 0.077 0.000 0.848 256 V CB 0.588 32.438 31.823 0.045 0.000 0.990 256 V HN 0.223 nan 8.190 nan 0.000 0.430 257 Y N 1.455 121.732 120.300 -0.039 0.000 2.562 257 Y HA 0.530 -4.180 4.550 -15.433 0.000 0.343 257 Y C 0.318 176.170 175.900 -0.080 0.000 1.025 257 Y CA -1.366 56.682 58.100 -0.086 0.000 1.082 257 Y CB 1.400 39.797 38.460 -0.106 0.000 1.264 257 Y HN 0.676 nan 8.280 nan 0.000 0.478 258 E N 0.644 120.833 120.200 -0.019 0.000 2.301 258 E HA 0.613 -4.296 4.350 -15.431 0.000 0.275 258 E C -0.435 176.151 176.600 -0.024 0.000 1.030 258 E CA -0.308 56.075 56.400 -0.029 0.000 0.852 258 E CB 0.864 30.420 29.700 -0.240 0.000 1.060 258 E HN 0.862 nan 8.360 nan 0.000 0.401 259 G N 1.314 110.104 108.800 -0.016 0.000 2.687 259 G HA2 0.524 -4.775 3.960 -15.431 0.000 0.291 259 G HA3 0.524 -4.775 3.960 -15.431 0.000 0.291 259 G C -1.534 173.374 174.900 0.014 0.000 1.420 259 G CA -0.572 44.526 45.100 -0.002 0.000 0.796 259 G HN 0.462 nan 8.290 nan 0.000 0.485 260 V N -0.060 119.891 119.914 0.062 0.000 2.686 260 V HA 0.427 -4.712 4.120 -15.431 0.000 0.306 260 V C -1.294 174.937 176.094 0.228 0.000 1.065 260 V CA -0.729 61.639 62.300 0.113 0.000 0.894 260 V CB 2.211 34.077 31.823 0.073 0.000 1.004 260 V HN 0.736 nan 8.190 nan 0.000 0.424 261 W N 5.491 126.827 121.300 0.059 0.000 2.365 261 W HA 0.392 -4.205 4.660 -15.429 0.000 0.371 261 W C 1.120 177.695 176.519 0.095 0.000 1.006 261 W CA -1.377 56.028 57.345 0.100 0.000 1.528 261 W CB 0.119 29.663 29.460 0.141 0.000 1.497 261 W HN 0.749 nan 8.180 nan 0.000 0.367 262 K N 3.401 123.991 120.400 0.316 0.000 2.013 262 K HA -0.365 -5.304 4.320 -15.431 0.000 0.225 262 K C 2.005 178.593 176.600 -0.021 0.000 1.056 262 K CA 2.992 59.355 56.287 0.126 0.000 0.971 262 K CB -0.329 32.244 32.500 0.121 0.000 0.731 262 K HN 0.416 nan 8.250 nan 0.000 0.450 263 K N 0.154 120.503 120.400 -0.085 0.000 2.173 263 K HA -0.215 -5.154 4.320 -15.431 0.000 0.207 263 K C 1.270 177.510 176.600 -0.600 0.000 1.046 263 K CA 1.967 58.052 56.287 -0.338 0.000 0.929 263 K CB -0.263 32.020 32.500 -0.361 0.000 0.720 263 K HN 0.300 nan 8.250 nan 0.000 0.453 264 Y N 1.503 121.484 120.300 -0.532 0.000 2.531 264 Y HA 0.149 -4.559 4.550 -15.431 0.000 0.249 264 Y C -0.037 175.718 175.900 -0.242 0.000 1.168 264 Y CA 0.108 57.931 58.100 -0.462 0.000 1.226 264 Y CB 0.694 38.702 38.460 -0.753 0.000 1.177 264 Y HN 0.246 nan 8.280 nan 0.000 0.527 265 S N 0.221 115.887 115.700 -0.055 0.000 3.405 265 S HA -0.248 -5.037 4.470 -15.431 0.000 0.373 265 S C -0.656 173.964 174.600 0.034 0.000 0.939 265 S CA 0.237 58.438 58.200 0.001 0.000 1.295 265 S CB -1.820 61.368 63.200 -0.018 0.000 0.919 265 S HN 0.379 nan 8.310 nan 0.000 0.535 266 L N 1.658 122.935 121.223 0.090 0.000 2.385 266 L HA 0.712 -4.207 4.340 -15.431 0.000 0.273 266 L C 0.096 177.040 176.870 0.123 0.000 0.990 266 L CA -0.066 54.843 54.840 0.115 0.000 0.821 266 L CB 2.202 44.365 42.059 0.173 0.000 1.279 266 L HN 0.434 nan 8.230 nan 0.000 0.412 267 T N 4.582 119.156 114.554 0.034 0.000 2.832 267 T HA 0.585 -4.324 4.350 -15.431 0.000 0.296 267 T C -0.202 174.522 174.700 0.040 0.000 0.968 267 T CA -0.075 61.981 62.100 -0.073 0.000 1.107 267 T CB 0.703 69.385 68.868 -0.311 0.000 0.916 267 T HN 0.587 nan 8.240 nan 0.000 0.517 268 V N -0.040 119.920 119.914 0.076 0.000 3.160 268 V HA 1.014 -4.125 4.120 -15.431 0.000 0.310 268 V C -0.495 175.744 176.094 0.242 0.000 1.181 268 V CA -1.663 60.753 62.300 0.193 0.000 1.047 268 V CB 1.645 33.560 31.823 0.155 0.000 1.068 268 V HN 0.957 nan 8.190 nan 0.000 0.441 269 A N 0.984 123.944 122.820 0.232 0.000 2.312 269 A HA 0.894 -4.045 4.320 -15.431 0.000 0.326 269 A C -0.680 176.938 177.584 0.056 0.000 1.172 269 A CA -0.677 51.465 52.037 0.174 0.000 0.821 269 A CB 1.432 20.475 19.000 0.072 0.000 1.166 269 A HN 1.480 nan 8.150 nan 0.000 0.493 270 V N 2.610 122.544 119.914 0.033 0.000 2.525 270 V HA 0.379 -4.760 4.120 -15.431 0.000 0.299 270 V C -0.114 175.998 176.094 0.031 0.000 1.034 270 V CA -0.686 61.582 62.300 -0.053 0.000 0.863 270 V CB 1.577 33.242 31.823 -0.262 0.000 0.999 270 V HN 0.972 nan 8.190 nan 0.000 0.423 271 K N 2.555 123.002 120.400 0.078 0.000 2.156 271 K HA 0.743 -4.196 4.320 -15.431 0.000 0.271 271 K C -0.397 176.406 176.600 0.339 0.000 0.995 271 K CA -0.128 56.277 56.287 0.196 0.000 0.890 271 K CB 1.860 34.448 32.500 0.147 0.000 1.073 271 K HN 0.777 nan 8.250 nan 0.000 0.454 272 T N 2.638 117.397 114.554 0.342 0.000 2.742 272 T HA 0.547 -4.362 4.350 -15.431 0.000 0.282 272 T C -1.385 173.401 174.700 0.143 0.000 1.025 272 T CA -0.813 61.455 62.100 0.279 0.000 1.020 272 T CB 0.776 69.736 68.868 0.154 0.000 1.317 272 T HN 0.490 nan 8.240 nan 0.000 0.538 273 L N 1.564 122.732 121.223 -0.093 0.000 2.341 273 L HA 0.622 -4.297 4.340 -15.431 0.000 0.267 273 L C -0.117 176.686 176.870 -0.112 0.000 1.009 273 L CA -0.954 53.791 54.840 -0.157 0.000 0.819 273 L CB 2.231 44.042 42.059 -0.413 0.000 1.323 273 L HN 0.647 nan 8.230 nan 0.000 0.425 274 K N 0.602 120.959 120.400 -0.071 0.000 2.419 274 K HA 0.321 -4.618 4.320 -15.431 0.000 0.246 274 K C -0.378 176.159 176.600 -0.105 0.000 1.037 274 K CA -0.651 55.600 56.287 -0.059 0.000 0.982 274 K CB 1.044 33.536 32.500 -0.012 0.000 1.283 274 K HN 0.371 nan 8.250 nan 0.000 0.500 280 V N 0.772 120.756 119.914 0.116 0.000 2.626 280 V HA -0.119 -5.258 4.120 -15.431 0.000 0.252 280 V C 1.823 178.032 176.094 0.191 0.000 1.067 280 V CA 2.964 65.388 62.300 0.207 0.000 1.081 280 V CB -0.296 31.679 31.823 0.253 0.000 0.686 280 V HN 0.687 nan 8.190 nan 0.000 0.468 281 E N 1.051 121.319 120.200 0.114 0.000 2.058 281 E HA -0.263 -5.172 4.350 -15.431 0.000 0.194 281 E C 1.973 178.618 176.600 0.075 0.000 0.997 281 E CA 2.264 58.708 56.400 0.073 0.000 0.801 281 E CB -0.457 29.267 29.700 0.040 0.000 0.746 281 E HN 0.737 nan 8.360 nan 0.000 0.450 282 E N -0.432 119.821 120.200 0.088 0.000 2.085 282 E HA -0.134 -5.043 4.350 -15.431 0.000 0.194 282 E C 1.748 178.404 176.600 0.095 0.000 0.994 282 E CA 1.320 57.764 56.400 0.073 0.000 0.801 282 E CB -0.460 29.289 29.700 0.081 0.000 0.743 282 E HN 0.373 nan 8.360 nan 0.000 0.453 283 F N 0.519 120.486 119.950 0.028 0.000 2.084 283 F HA -0.119 -4.852 4.527 -15.432 0.000 0.296 283 F C 1.811 177.591 175.800 -0.033 0.000 1.111 283 F CA 1.238 59.257 58.000 0.032 0.000 1.224 283 F CB -0.086 38.985 39.000 0.120 0.000 0.991 283 F HN -0.045 nan 8.300 nan 0.000 0.471 284 L N 0.278 121.601 121.223 0.168 0.000 2.042 284 L HA -0.276 -5.194 4.340 -15.431 0.000 0.210 284 L C 2.558 179.374 176.870 -0.090 0.000 1.076 284 L CA 1.887 56.724 54.840 -0.006 0.000 0.749 284 L CB -0.837 41.212 42.059 -0.016 0.000 0.893 284 L HN 0.149 nan 8.230 nan 0.000 0.432 285 K N 0.513 120.876 120.400 -0.062 0.000 2.032 285 K HA -0.269 -5.208 4.320 -15.431 0.000 0.209 285 K C 2.062 178.582 176.600 -0.133 0.000 1.048 285 K CA 1.862 58.096 56.287 -0.088 0.000 0.927 285 K CB -0.050 32.410 32.500 -0.066 0.000 0.712 285 K HN 0.278 nan 8.250 nan 0.000 0.441 286 E N -0.122 119.979 120.200 -0.165 0.000 2.058 286 E HA -0.221 -5.130 4.350 -15.431 0.000 0.194 286 E C 1.802 178.237 176.600 -0.276 0.000 0.997 286 E CA 1.212 57.488 56.400 -0.206 0.000 0.801 286 E CB -0.169 29.375 29.700 -0.261 0.000 0.746 286 E HN 0.440 nan 8.360 nan 0.000 0.450 287 A N 1.246 123.853 122.820 -0.355 0.000 1.883 287 A HA -0.148 -5.087 4.320 -15.431 0.000 0.217 287 A C 2.437 179.821 177.584 -0.334 0.000 1.186 287 A CA 2.026 53.841 52.037 -0.369 0.000 0.624 287 A CB -0.956 17.843 19.000 -0.335 0.000 0.822 287 A HN 0.437 nan 8.150 nan 0.000 0.444 288 A N -0.592 122.081 122.820 -0.245 0.000 1.908 288 A HA -0.061 -5.000 4.320 -15.431 0.000 0.218 288 A C 2.253 179.723 177.584 -0.191 0.000 1.181 288 A CA 1.964 53.881 52.037 -0.200 0.000 0.627 288 A CB -1.058 17.865 19.000 -0.128 0.000 0.818 288 A HN 0.433 nan 8.150 nan 0.000 0.445 289 V N -0.020 119.797 119.914 -0.163 0.000 2.287 289 V HA -0.332 -5.471 4.120 -15.431 0.000 0.248 289 V C 2.644 178.555 176.094 -0.306 0.000 1.053 289 V CA 2.307 64.538 62.300 -0.115 0.000 1.027 289 V CB -0.687 31.090 31.823 -0.077 0.000 0.646 289 V HN 0.589 nan 8.190 nan 0.000 0.447 290 M N -0.823 118.534 119.600 -0.406 0.000 2.296 290 M HA -0.170 -4.949 4.480 -15.431 0.000 0.265 290 M C 2.122 178.079 176.300 -0.572 0.000 1.064 290 M CA 1.563 56.547 55.300 -0.527 0.000 1.109 290 M CB -0.473 31.850 32.600 -0.462 0.000 1.396 290 M HN 0.263 nan 8.290 nan 0.000 0.430 291 K N -0.057 119.975 120.400 -0.613 0.000 2.283 291 K HA -0.105 -5.044 4.320 -15.431 0.000 0.202 291 K C 1.592 178.045 176.600 -0.246 0.000 1.048 291 K CA 0.710 56.562 56.287 -0.725 0.000 0.948 291 K CB 0.083 32.174 32.500 -0.681 0.000 0.742 291 K HN 0.247 nan 8.250 nan 0.000 0.458 292 E N 0.497 120.574 120.200 -0.205 0.000 2.340 292 E HA 0.055 -4.854 4.350 -15.431 0.000 0.194 292 E C 0.887 177.392 176.600 -0.158 0.000 0.996 292 E CA 0.281 56.629 56.400 -0.087 0.000 0.869 292 E CB 0.210 29.935 29.700 0.042 0.000 0.835 292 E HN 0.399 nan 8.360 nan 0.000 0.493 293 I N -1.368 119.013 120.570 -0.314 0.000 2.437 293 I HA 0.516 -4.573 4.170 -15.431 0.000 0.298 293 I C -0.275 175.728 176.117 -0.189 0.000 0.984 293 I CA -0.869 60.270 61.300 -0.269 0.000 1.214 293 I CB 1.540 39.231 38.000 -0.515 0.000 1.365 293 I HN -0.307 nan 8.210 nan 0.000 0.469 294 K N 4.879 125.200 120.400 -0.132 0.000 2.581 294 K HA 0.430 -4.509 4.320 -15.431 0.000 0.249 294 K C -1.703 174.648 176.600 -0.414 0.000 0.966 294 K CA -0.580 55.592 56.287 -0.192 0.000 0.811 294 K CB 1.225 33.691 32.500 -0.057 0.000 1.223 294 K HN 0.890 nan 8.250 nan 0.000 0.438 295 H N 3.875 122.649 119.070 -0.494 0.000 3.094 295 H HA 0.185 -4.516 4.556 -15.429 0.000 0.346 295 H C -2.516 172.632 175.328 -0.299 0.000 1.238 295 H CA -1.332 54.384 56.048 -0.554 0.000 1.209 295 H CB 2.327 31.539 29.762 -0.917 0.000 1.911 295 H HN 0.312 nan 8.280 nan 0.000 0.540 296 P HA -0.095 nan 4.420 nan 0.000 0.217 296 P C -0.024 177.221 177.300 -0.092 0.000 1.148 296 P CA 1.579 64.498 63.100 -0.302 0.000 0.834 296 P CB 0.229 31.690 31.700 -0.399 0.000 0.783 297 N N -1.405 117.387 118.700 0.154 0.000 2.321 297 N HA 0.222 -4.297 4.740 -15.431 0.000 0.242 297 N C -0.450 175.092 175.510 0.053 0.000 1.141 297 N CA -0.093 53.017 53.050 0.101 0.000 0.864 297 N CB 0.134 38.668 38.487 0.078 0.000 1.100 297 N HN 0.083 nan 8.380 nan 0.000 0.510 298 L N 0.633 121.887 121.223 0.052 0.000 2.362 298 L HA 0.435 -4.483 4.340 -15.431 0.000 0.275 298 L C -0.207 176.700 176.870 0.061 0.000 0.998 298 L CA -1.130 53.755 54.840 0.074 0.000 0.820 298 L CB 2.245 44.295 42.059 -0.014 0.000 1.270 298 L HN -0.086 nan 8.230 nan 0.000 0.415 299 V N 3.452 123.440 119.914 0.123 0.000 2.540 299 V HA -0.039 -5.178 4.120 -15.431 0.000 0.297 299 V C 0.209 176.331 176.094 0.047 0.000 1.024 299 V CA 0.123 62.459 62.300 0.059 0.000 1.105 299 V CB 1.293 33.130 31.823 0.023 0.000 0.938 299 V HN 0.826 nan 8.190 nan 0.000 0.482 300 Q N 5.086 124.891 119.800 0.007 0.000 2.288 300 Q HA 0.349 -4.570 4.340 -15.431 0.000 0.258 300 Q C -0.676 175.325 176.000 0.003 0.000 0.957 300 Q CA -0.098 55.702 55.803 -0.005 0.000 0.919 300 Q CB 1.301 30.050 28.738 0.018 0.000 1.185 300 Q HN 0.797 nan 8.270 nan 0.000 0.408 301 L N 4.762 125.954 121.223 -0.052 0.000 2.416 301 L HA 0.164 -4.755 4.340 -15.431 0.000 0.272 301 L C -0.337 176.609 176.870 0.127 0.000 1.161 301 L CA 0.699 55.488 54.840 -0.084 0.000 0.845 301 L CB 0.447 42.278 42.059 -0.380 0.000 1.119 301 L HN 0.961 nan 8.230 nan 0.000 0.464 302 L N 3.984 125.282 121.223 0.124 0.000 2.577 302 L HA 0.545 -4.373 4.340 -15.431 0.000 0.225 302 L C 0.884 177.873 176.870 0.199 0.000 1.053 302 L CA 0.324 55.276 54.840 0.187 0.000 0.866 302 L CB 0.084 42.190 42.059 0.077 0.000 1.132 302 L HN 0.819 nan 8.230 nan 0.000 0.486 303 G N -0.109 108.758 108.800 0.112 0.000 2.441 303 G HA2 0.486 -4.813 3.960 -15.431 0.000 0.294 303 G HA3 0.486 -4.813 3.960 -15.431 0.000 0.294 303 G C -1.888 173.038 174.900 0.044 0.000 1.393 303 G CA 0.099 45.277 45.100 0.130 0.000 0.796 303 G HN -0.102 nan 8.290 nan 0.000 0.494 304 V N -3.997 115.958 119.914 0.068 0.000 3.188 304 V HA 0.824 -4.315 4.120 -15.431 0.000 0.305 304 V C -0.833 175.309 176.094 0.080 0.000 1.232 304 V CA -1.096 61.245 62.300 0.070 0.000 1.043 304 V CB 1.582 33.408 31.823 0.005 0.000 1.068 304 V HN 1.279 nan 8.190 nan 0.000 0.439 305 C N 2.148 121.521 119.300 0.122 0.000 2.653 305 C HA 0.701 -4.098 4.460 -15.431 0.000 0.291 305 C C 0.952 175.987 174.990 0.074 0.000 1.064 305 C CA 0.375 59.420 59.018 0.045 0.000 1.469 305 C CB -0.005 27.678 27.740 -0.094 0.000 1.861 305 C HN 1.134 nan 8.230 nan 0.000 0.434 306 T N -1.733 112.795 114.554 -0.044 0.000 3.288 306 T HA 0.177 -4.732 4.350 -15.431 0.000 0.293 306 T C 1.079 175.678 174.700 -0.168 0.000 1.008 306 T CA -0.247 61.645 62.100 -0.348 0.000 0.929 306 T CB -0.136 68.419 68.868 -0.522 0.000 1.152 306 T HN 0.566 nan 8.240 nan 0.000 0.517 307 R N 1.506 122.027 120.500 0.036 0.000 2.210 307 R HA 0.184 -4.735 4.340 -15.431 0.000 0.203 307 R C 0.465 176.861 176.300 0.160 0.000 1.010 307 R CA 0.749 56.887 56.100 0.063 0.000 1.008 307 R CB 0.142 30.458 30.300 0.027 0.000 0.923 307 R HN 0.661 nan 8.270 nan 0.000 0.469 308 E N -0.144 120.210 120.200 0.256 0.000 2.396 308 E HA 0.263 -4.646 4.350 -15.431 0.000 0.280 308 E C -3.181 173.415 176.600 -0.005 0.000 1.065 308 E CA -2.560 53.932 56.400 0.152 0.000 0.831 308 E CB 1.198 30.910 29.700 0.019 0.000 1.272 308 E HN -0.283 nan 8.360 nan 0.000 0.443 309 P HA 0.217 nan 4.420 nan 0.000 0.269 309 P C -2.262 174.858 177.300 -0.301 0.000 1.209 309 P CA -0.533 62.249 63.100 -0.530 0.000 0.776 309 P CB -0.041 31.378 31.700 -0.469 0.000 0.876 310 P HA 0.241 nan 4.420 nan 0.000 0.290 310 P C -0.722 176.411 177.300 -0.279 0.000 1.276 310 P CA -0.323 62.572 63.100 -0.340 0.000 0.808 310 P CB 0.695 32.299 31.700 -0.161 0.000 0.966 311 F N 2.327 122.100 119.950 -0.295 0.000 2.471 311 F HA 0.158 -4.574 4.527 -15.433 0.000 0.353 311 F C 0.626 176.456 175.800 0.050 0.000 1.113 311 F CA -0.149 57.679 58.000 -0.286 0.000 1.262 311 F CB 0.396 39.016 39.000 -0.633 0.000 1.146 311 F HN 0.267 nan 8.300 nan 0.000 0.578 312 Y N 2.715 123.201 120.300 0.311 0.000 2.462 312 Y HA 0.563 -4.147 4.550 -15.433 0.000 0.346 312 Y C -0.151 175.960 175.900 0.351 0.000 0.976 312 Y CA -2.036 56.255 58.100 0.319 0.000 1.044 312 Y CB 1.744 40.279 38.460 0.124 0.000 1.230 312 Y HN 0.321 nan 8.280 nan 0.000 0.455 313 I N 4.913 125.719 120.570 0.393 0.000 2.439 313 I HA 0.378 -4.711 4.170 -15.431 0.000 0.283 313 I C -0.940 175.195 176.117 0.031 0.000 1.023 313 I CA -0.485 60.858 61.300 0.071 0.000 1.100 313 I CB 1.380 39.271 38.000 -0.182 0.000 1.238 313 I HN 0.373 nan 8.210 nan 0.000 0.445 314 I N 6.275 126.843 120.570 -0.003 0.000 2.330 314 I HA 0.339 -4.750 4.170 -15.431 0.000 0.289 314 I C 0.395 176.495 176.117 -0.028 0.000 1.001 314 I CA -0.104 61.176 61.300 -0.033 0.000 1.193 314 I CB 1.610 39.555 38.000 -0.092 0.000 1.345 314 I HN 0.535 nan 8.210 nan 0.000 0.461 315 T N 1.515 116.067 114.554 -0.003 0.000 2.916 315 T HA 0.486 -4.423 4.350 -15.431 0.000 0.292 315 T C -0.304 174.436 174.700 0.066 0.000 1.064 315 T CA -1.015 61.095 62.100 0.016 0.000 1.011 315 T CB 1.578 70.441 68.868 -0.008 0.000 1.152 315 T HN 0.632 nan 8.240 nan 0.000 0.510 316 E N 0.843 121.087 120.200 0.074 0.000 2.436 316 E HA 0.196 -4.713 4.350 -15.431 0.000 0.262 316 E C -1.195 175.479 176.600 0.124 0.000 1.063 316 E CA -0.701 55.766 56.400 0.112 0.000 0.944 316 E CB 0.314 30.062 29.700 0.079 0.000 0.950 316 E HN 0.549 nan 8.360 nan 0.000 0.444 317 F N 2.342 122.300 119.950 0.012 0.000 2.420 317 F HA 0.295 -4.437 4.527 -15.431 0.000 0.342 317 F C -0.451 175.340 175.800 -0.014 0.000 1.113 317 F CA -1.167 56.829 58.000 -0.007 0.000 1.059 317 F CB 1.327 40.329 39.000 0.004 0.000 1.128 317 F HN 0.355 nan 8.300 nan 0.000 0.475 318 M N 5.913 125.261 119.600 -0.420 0.000 2.080 318 M HA 0.124 -4.655 4.480 -15.431 0.000 0.350 318 M C 1.378 177.505 176.300 -0.289 0.000 1.143 318 M CA -0.292 54.869 55.300 -0.233 0.000 1.064 318 M CB 0.462 32.927 32.600 -0.225 0.000 1.429 318 M HN 0.820 nan 8.290 nan 0.000 0.418 319 T N 0.191 114.748 114.554 0.005 0.000 2.760 319 T HA -0.211 -5.120 4.350 -15.431 0.000 0.269 319 T C 1.091 175.646 174.700 -0.242 0.000 1.047 319 T CA 1.738 63.838 62.100 -0.001 0.000 1.139 319 T CB -0.410 68.358 68.868 -0.167 0.000 0.855 319 T HN 0.613 nan 8.240 nan 0.000 0.471 320 Y N 2.008 122.314 120.300 0.011 0.000 2.461 320 Y HA 0.456 -4.254 4.550 -15.432 0.000 0.277 320 Y C 1.919 177.832 175.900 0.022 0.000 1.182 320 Y CA -0.124 57.998 58.100 0.037 0.000 1.276 320 Y CB -0.277 38.167 38.460 -0.026 0.000 1.087 320 Y HN 0.659 nan 8.280 nan 0.000 0.519 321 G N 1.410 110.209 108.800 -0.002 0.000 2.598 321 G HA2 -0.349 -5.648 3.960 -15.431 0.000 0.244 321 G HA3 -0.349 -5.648 3.960 -15.431 0.000 0.244 321 G C -0.391 174.510 174.900 0.002 0.000 1.302 321 G CA -0.322 44.768 45.100 -0.017 0.000 0.903 321 G HN 0.607 nan 8.290 nan 0.000 0.575 322 N N -0.417 118.321 118.700 0.062 0.000 2.513 322 N HA 0.460 -4.059 4.740 -15.431 0.000 0.274 322 N C 1.276 176.854 175.510 0.112 0.000 1.189 322 N CA -0.006 53.083 53.050 0.066 0.000 0.975 322 N CB 1.222 39.805 38.487 0.159 0.000 1.157 322 N HN 0.917 nan 8.380 nan 0.000 0.465 323 L N 1.350 122.614 121.223 0.069 0.000 2.083 323 L HA -0.021 -4.940 4.340 -15.431 0.000 0.209 323 L C 1.736 178.700 176.870 0.157 0.000 1.083 323 L CA 1.316 56.219 54.840 0.105 0.000 0.752 323 L CB -0.920 41.152 42.059 0.023 0.000 0.899 323 L HN 0.814 nan 8.230 nan 0.000 0.433 324 L N -0.395 120.903 121.223 0.126 0.000 1.989 324 L HA -0.240 -5.159 4.340 -15.431 0.000 0.211 324 L C 2.093 179.047 176.870 0.141 0.000 1.071 324 L CA 2.097 57.017 54.840 0.132 0.000 0.749 324 L CB -1.049 41.086 42.059 0.126 0.000 0.890 324 L HN 0.322 nan 8.230 nan 0.000 0.431 325 D N -1.789 118.700 120.400 0.148 0.000 2.144 325 D HA -0.237 -4.856 4.640 -15.431 0.000 0.200 325 D C 2.035 178.434 176.300 0.166 0.000 0.978 325 D CA 1.476 55.560 54.000 0.140 0.000 0.833 325 D CB -0.310 40.573 40.800 0.138 0.000 0.961 325 D HN 0.488 nan 8.370 nan 0.000 0.470 326 Y N 1.464 121.818 120.300 0.090 0.000 2.128 326 Y HA -0.167 -4.876 4.550 -15.432 0.000 0.284 326 Y C 2.222 178.181 175.900 0.098 0.000 1.154 326 Y CA 1.335 59.494 58.100 0.099 0.000 1.149 326 Y CB -0.366 38.150 38.460 0.092 0.000 0.976 326 Y HN -0.095 nan 8.280 nan 0.000 0.505 327 L N -0.392 120.925 121.223 0.157 0.000 2.056 327 L HA -0.217 -5.136 4.340 -15.431 0.000 0.207 327 L C 2.567 179.498 176.870 0.101 0.000 1.078 327 L CA 1.495 56.401 54.840 0.110 0.000 0.749 327 L CB -0.482 41.637 42.059 0.101 0.000 0.901 327 L HN 0.115 nan 8.230 nan 0.000 0.433 328 R N 0.019 120.567 120.500 0.081 0.000 2.152 328 R HA -0.135 -5.053 4.340 -15.431 0.000 0.232 328 R C 1.328 177.634 176.300 0.010 0.000 1.117 328 R CA 1.115 57.252 56.100 0.061 0.000 0.981 328 R CB -0.028 30.313 30.300 0.068 0.000 0.870 328 R HN 0.466 nan 8.270 nan 0.000 0.451 329 E N -0.350 119.835 120.200 -0.026 0.000 2.501 329 E HA 0.042 -4.867 4.350 -15.431 0.000 0.201 329 E C 0.091 176.620 176.600 -0.117 0.000 1.016 329 E CA -0.325 56.044 56.400 -0.052 0.000 0.920 329 E CB 0.539 30.230 29.700 -0.015 0.000 1.023 329 E HN 0.327 nan 8.360 nan 0.000 0.474 330 C N 0.426 119.620 119.300 -0.178 0.000 2.443 330 C HA 0.401 -4.398 4.460 -15.431 0.000 0.369 330 C C 0.557 175.463 174.990 -0.140 0.000 1.241 330 C CA -1.366 57.517 59.018 -0.225 0.000 2.413 330 C CB 0.529 28.058 27.740 -0.352 0.000 2.451 330 C HN 0.177 nan 8.230 nan 0.000 0.595 331 N N 1.226 119.864 118.700 -0.104 0.000 2.470 331 N HA 0.159 -4.360 4.740 -15.431 0.000 0.268 331 N C 0.783 176.239 175.510 -0.090 0.000 1.136 331 N CA 0.004 53.004 53.050 -0.083 0.000 0.961 331 N CB 0.531 38.996 38.487 -0.038 0.000 1.067 331 N HN 0.729 nan 8.380 nan 0.000 0.468 332 R N 2.116 122.518 120.500 -0.163 0.000 2.323 332 R HA 0.002 -4.917 4.340 -15.431 0.000 0.198 332 R C 1.414 177.675 176.300 -0.064 0.000 0.988 332 R CA 0.417 56.399 56.100 -0.196 0.000 1.041 332 R CB 0.290 30.291 30.300 -0.497 0.000 0.926 332 R HN 0.675 nan 8.270 nan 0.000 0.476 333 Q N 0.408 120.185 119.800 -0.039 0.000 2.302 333 Q HA -0.080 -4.999 4.340 -15.431 0.000 0.202 333 Q C 1.684 177.703 176.000 0.030 0.000 0.936 333 Q CA 0.732 56.533 55.803 -0.004 0.000 0.886 333 Q CB 0.456 29.188 28.738 -0.009 0.000 0.986 333 Q HN 0.343 nan 8.270 nan 0.000 0.487 334 E N -0.295 119.929 120.200 0.039 0.000 2.028 334 E HA -0.070 -4.979 4.350 -15.431 0.000 0.190 334 E C 0.108 176.774 176.600 0.110 0.000 0.984 334 E CA 0.715 57.169 56.400 0.090 0.000 0.800 334 E CB 0.446 30.206 29.700 0.100 0.000 0.758 334 E HN 0.032 nan 8.360 nan 0.000 0.448 335 V N 3.456 123.420 119.914 0.083 0.000 2.096 335 V HA 0.053 -5.086 4.120 -15.431 0.000 0.259 335 V C 0.308 176.479 176.094 0.128 0.000 1.420 335 V CA -0.072 62.257 62.300 0.049 0.000 1.336 335 V CB -0.283 31.610 31.823 0.117 0.000 1.394 335 V HN 0.261 nan 8.190 nan 0.000 0.494 336 S N 2.991 118.739 115.700 0.080 0.000 2.640 336 S HA 0.540 -4.249 4.470 -15.431 0.000 0.262 336 S C 1.705 176.366 174.600 0.100 0.000 1.232 336 S CA 0.070 58.329 58.200 0.099 0.000 0.988 336 S CB 1.336 64.576 63.200 0.067 0.000 1.034 336 S HN 0.636 nan 8.310 nan 0.000 0.569 337 A N 0.236 123.113 122.820 0.094 0.000 1.917 337 A HA -0.044 -4.983 4.320 -15.431 0.000 0.219 337 A C 2.172 179.815 177.584 0.098 0.000 1.182 337 A CA 1.963 54.049 52.037 0.082 0.000 0.633 337 A CB -1.535 17.504 19.000 0.066 0.000 0.819 337 A HN 0.816 nan 8.150 nan 0.000 0.448 338 V N -0.461 119.516 119.914 0.106 0.000 2.515 338 V HA -0.184 -5.322 4.120 -15.431 0.000 0.250 338 V C 2.474 178.720 176.094 0.253 0.000 1.058 338 V CA 1.695 64.099 62.300 0.173 0.000 1.064 338 V CB -0.730 31.158 31.823 0.109 0.000 0.675 338 V HN 0.369 nan 8.190 nan 0.000 0.461 339 V N -0.014 119.987 119.914 0.144 0.000 2.427 339 V HA -0.213 -5.352 4.120 -15.431 0.000 0.248 339 V C 2.337 178.473 176.094 0.069 0.000 1.051 339 V CA 1.679 64.039 62.300 0.101 0.000 1.048 339 V CB -0.542 31.206 31.823 -0.126 0.000 0.666 339 V HN 0.444 nan 8.190 nan 0.000 0.456 340 L N -0.689 120.544 121.223 0.016 0.000 2.079 340 L HA -0.201 -5.120 4.340 -15.431 0.000 0.210 340 L C 2.430 179.306 176.870 0.010 0.000 1.081 340 L CA 1.569 56.376 54.840 -0.055 0.000 0.752 340 L CB -0.606 41.389 42.059 -0.108 0.000 0.896 340 L HN 0.323 nan 8.230 nan 0.000 0.433 341 L N -1.657 119.654 121.223 0.147 0.000 2.056 341 L HA -0.250 -5.169 4.340 -15.431 0.000 0.207 341 L C 2.681 179.633 176.870 0.137 0.000 1.078 341 L CA 1.074 56.067 54.840 0.256 0.000 0.749 341 L CB -0.672 41.636 42.059 0.414 0.000 0.901 341 L HN 0.196 nan 8.230 nan 0.000 0.433 342 Y N 0.895 121.150 120.300 -0.074 0.000 2.128 342 Y HA -0.298 -5.006 4.550 -15.430 0.000 0.284 342 Y C 2.555 178.287 175.900 -0.280 0.000 1.154 342 Y CA 1.555 59.384 58.100 -0.451 0.000 1.149 342 Y CB -0.379 37.898 38.460 -0.306 0.000 0.976 342 Y HN 0.062 nan 8.280 nan 0.000 0.505 343 M N -0.472 118.974 119.600 -0.256 0.000 2.080 343 M HA -0.222 -5.001 4.480 -15.431 0.000 0.260 343 M C 2.472 178.592 176.300 -0.300 0.000 1.068 343 M CA 1.934 57.039 55.300 -0.324 0.000 1.109 343 M CB -0.629 31.846 32.600 -0.207 0.000 1.342 343 M HN 0.357 nan 8.290 nan 0.000 0.405 344 A N -0.181 122.453 122.820 -0.310 0.000 1.902 344 A HA -0.148 -5.087 4.320 -15.431 0.000 0.217 344 A C 2.198 179.573 177.584 -0.348 0.000 1.181 344 A CA 2.217 53.980 52.037 -0.457 0.000 0.623 344 A CB -1.170 17.230 19.000 -0.999 0.000 0.818 344 A HN 0.472 nan 8.150 nan 0.000 0.443 345 T N 0.070 114.471 114.554 -0.254 0.000 2.708 345 T HA -0.197 -5.106 4.350 -15.431 0.000 0.266 345 T C 2.082 176.776 174.700 -0.010 0.000 1.037 345 T CA 1.818 63.884 62.100 -0.057 0.000 1.146 345 T CB -0.283 68.546 68.868 -0.066 0.000 0.865 345 T HN 0.631 nan 8.240 nan 0.000 0.435 346 Q N 0.151 119.832 119.800 -0.199 0.000 2.050 346 Q HA -0.027 -4.946 4.340 -15.431 0.000 0.202 346 Q C 2.404 178.339 176.000 -0.108 0.000 0.980 346 Q CA 1.323 57.015 55.803 -0.185 0.000 0.840 346 Q CB -0.360 28.154 28.738 -0.373 0.000 0.898 346 Q HN 0.522 nan 8.270 nan 0.000 0.424 347 I N 0.734 121.238 120.570 -0.110 0.000 2.179 347 I HA -0.282 -5.371 4.170 -15.431 0.000 0.242 347 I C 2.586 178.653 176.117 -0.084 0.000 1.088 347 I CA 1.369 62.632 61.300 -0.062 0.000 1.357 347 I CB -0.492 37.531 38.000 0.038 0.000 1.051 347 I HN 0.231 nan 8.210 nan 0.000 0.409 348 S N -0.473 115.212 115.700 -0.026 0.000 2.419 348 S HA -0.204 -4.993 4.470 -15.431 0.000 0.233 348 S C 2.107 176.627 174.600 -0.134 0.000 1.016 348 S CA 1.488 59.589 58.200 -0.164 0.000 0.974 348 S CB -0.580 62.589 63.200 -0.052 0.000 0.786 348 S HN 0.433 nan 8.310 nan 0.000 0.492 349 S N 1.944 117.597 115.700 -0.078 0.000 2.368 349 S HA 0.052 -4.736 4.470 -15.431 0.000 0.224 349 S C 2.144 176.515 174.600 -0.382 0.000 1.029 349 S CA 1.108 59.132 58.200 -0.294 0.000 0.988 349 S CB -0.899 62.200 63.200 -0.169 0.000 0.838 349 S HN 0.778 nan 8.310 nan 0.000 0.462 350 A N 1.882 124.466 122.820 -0.394 0.000 1.902 350 A HA -0.029 -4.968 4.320 -15.431 0.000 0.217 350 A C 2.233 179.548 177.584 -0.448 0.000 1.181 350 A CA 1.703 53.382 52.037 -0.597 0.000 0.623 350 A CB -0.566 18.252 19.000 -0.305 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.443 351 M N -0.623 118.675 119.600 -0.503 0.000 2.319 351 M HA -0.064 -4.843 4.480 -15.431 0.000 0.265 351 M C 1.940 177.922 176.300 -0.531 0.000 1.068 351 M CA 1.470 56.310 55.300 -0.768 0.000 1.118 351 M CB -1.299 30.270 32.600 -1.720 0.000 1.395 351 M HN 0.724 nan 8.290 nan 0.000 0.435 352 E N -0.133 119.886 120.200 -0.302 0.000 2.077 352 E HA -0.250 -5.158 4.350 -15.431 0.000 0.193 352 E C 2.077 178.634 176.600 -0.073 0.000 0.989 352 E CA 1.206 57.564 56.400 -0.070 0.000 0.800 352 E CB -0.255 29.410 29.700 -0.058 0.000 0.746 352 E HN 0.497 nan 8.360 nan 0.000 0.452 353 Y N 1.190 121.329 120.300 -0.269 0.000 2.181 353 Y HA -0.192 -4.901 4.550 -15.431 0.000 0.288 353 Y C 1.912 177.711 175.900 -0.168 0.000 1.146 353 Y CA 1.670 59.635 58.100 -0.225 0.000 1.164 353 Y CB -0.141 38.076 38.460 -0.405 0.000 0.982 353 Y HN 0.034 nan 8.280 nan 0.000 0.515 354 L N 0.209 121.339 121.223 -0.155 0.000 2.056 354 L HA -0.192 -5.110 4.340 -15.431 0.000 0.207 354 L C 2.577 179.417 176.870 -0.050 0.000 1.078 354 L CA 1.883 56.639 54.840 -0.139 0.000 0.749 354 L CB -0.715 41.326 42.059 -0.030 0.000 0.901 354 L HN 0.336 nan 8.230 nan 0.000 0.433 355 E N 1.055 121.247 120.200 -0.014 0.000 2.058 355 E HA -0.322 -5.231 4.350 -15.431 0.000 0.194 355 E C 2.237 178.850 176.600 0.022 0.000 0.997 355 E CA 1.759 58.209 56.400 0.082 0.000 0.801 355 E CB -0.027 29.784 29.700 0.184 0.000 0.746 355 E HN 0.297 nan 8.360 nan 0.000 0.450 356 K N 0.433 120.805 120.400 -0.046 0.000 2.147 356 K HA -0.132 -5.071 4.320 -15.431 0.000 0.205 356 K C 1.765 178.313 176.600 -0.087 0.000 1.049 356 K CA 1.123 57.371 56.287 -0.064 0.000 0.936 356 K CB 0.085 32.532 32.500 -0.088 0.000 0.722 356 K HN -0.041 nan 8.250 nan 0.000 0.446 357 K N 0.774 121.087 120.400 -0.145 0.000 2.458 357 K HA -0.030 -4.969 4.320 -15.431 0.000 0.194 357 K C -0.038 176.638 176.600 0.126 0.000 1.024 357 K CA 0.124 56.385 56.287 -0.044 0.000 1.108 357 K CB -0.067 32.330 32.500 -0.172 0.000 0.846 357 K HN 0.214 nan 8.250 nan 0.000 0.518 358 N N 0.187 118.923 118.700 0.060 0.000 2.740 358 N HA -0.208 -4.726 4.740 -15.431 0.000 0.248 358 N C -1.222 174.282 175.510 -0.009 0.000 1.062 358 N CA 0.482 53.546 53.050 0.023 0.000 0.704 358 N CB -1.225 37.239 38.487 -0.039 0.000 0.968 358 N HN 0.040 nan 8.380 nan 0.000 0.547 359 F N 0.178 120.090 119.950 -0.062 0.000 2.483 359 F HA 0.639 -4.087 4.527 -15.423 0.000 0.329 359 F C 1.003 176.808 175.800 0.008 0.000 1.064 359 F CA -0.825 57.145 58.000 -0.050 0.000 0.986 359 F CB 1.056 40.009 39.000 -0.079 0.000 1.218 359 F HN 0.074 nan 8.300 nan 0.000 0.484 360 I N -1.022 119.672 120.570 0.206 0.000 2.689 360 I HA 0.404 -4.685 4.170 -15.431 0.000 0.299 360 I C 0.175 176.412 176.117 0.201 0.000 1.059 360 I CA -0.639 60.781 61.300 0.200 0.000 1.055 360 I CB 2.104 40.201 38.000 0.162 0.000 1.243 360 I HN 0.630 nan 8.210 nan 0.000 0.425 361 H N 4.910 124.070 119.070 0.151 0.000 2.344 361 H HA 0.212 -4.488 4.556 -15.427 0.000 0.307 361 H C 0.768 176.136 175.328 0.068 0.000 1.057 361 H CA 1.727 57.851 56.048 0.127 0.000 1.373 361 H CB 0.485 30.306 29.762 0.098 0.000 1.421 361 H HN 0.825 nan 8.280 nan 0.000 0.532 362 R N -0.490 120.171 120.500 0.270 0.000 3.840 362 R HA -0.153 -5.072 4.340 -15.431 0.000 0.464 362 R C -0.638 175.784 176.300 0.203 0.000 0.986 362 R CA 1.131 57.322 56.100 0.151 0.000 1.305 362 R CB -1.442 28.781 30.300 -0.128 0.000 1.950 362 R HN 0.334 nan 8.270 nan 0.000 0.526 363 D N 0.444 121.095 120.400 0.418 0.000 3.216 363 D HA 0.191 -4.428 4.640 -15.431 0.000 0.348 363 D C -0.696 175.692 176.300 0.146 0.000 1.407 363 D CA -0.185 53.962 54.000 0.245 0.000 0.744 363 D CB 0.264 41.141 40.800 0.129 0.000 1.264 363 D HN 0.101 nan 8.370 nan 0.000 0.543 364 L N 1.383 122.654 121.223 0.079 0.000 2.360 364 L HA 0.620 -4.299 4.340 -15.431 0.000 0.276 364 L C -0.184 176.671 176.870 -0.025 0.000 1.121 364 L CA 0.169 54.932 54.840 -0.128 0.000 0.845 364 L CB 0.719 42.799 42.059 0.035 0.000 1.143 364 L HN 0.315 nan 8.230 nan 0.000 0.452 365 A N 3.169 125.920 122.820 -0.116 0.000 2.583 365 A HA 0.557 -4.382 4.320 -15.431 0.000 0.292 365 A C 0.165 177.721 177.584 -0.046 0.000 1.045 365 A CA 0.064 52.018 52.037 -0.138 0.000 0.672 365 A CB 0.539 19.079 19.000 -0.767 0.000 1.283 365 A HN 0.801 nan 8.150 nan 0.000 0.419 366 A N 0.654 123.528 122.820 0.088 0.000 1.972 366 A HA -0.132 -5.071 4.320 -15.431 0.000 0.219 366 A C 1.918 179.520 177.584 0.029 0.000 1.169 366 A CA 2.030 54.106 52.037 0.066 0.000 0.635 366 A CB -0.625 18.458 19.000 0.138 0.000 0.810 366 A HN 1.138 nan 8.150 nan 0.000 0.446 367 R N -0.385 120.119 120.500 0.007 0.000 2.193 367 R HA -0.023 -4.942 4.340 -15.431 0.000 0.229 367 R C 0.905 177.253 176.300 0.079 0.000 1.110 367 R CA 1.726 57.856 56.100 0.049 0.000 0.988 367 R CB -0.639 29.651 30.300 -0.015 0.000 0.871 367 R HN 0.602 nan 8.270 nan 0.000 0.458 368 N N -0.451 118.225 118.700 -0.039 0.000 2.230 368 N HA 0.139 -4.380 4.740 -15.431 0.000 0.202 368 N C -0.764 174.645 175.510 -0.168 0.000 1.119 368 N CA -0.597 52.389 53.050 -0.105 0.000 0.851 368 N CB 0.607 39.023 38.487 -0.118 0.000 0.990 368 N HN 0.123 nan 8.380 nan 0.000 0.497 369 C N 0.973 120.199 119.300 -0.122 0.000 2.365 369 C HA 0.567 -4.232 4.460 -15.431 0.000 0.349 369 C C 0.088 175.005 174.990 -0.120 0.000 1.191 369 C CA -0.818 58.120 59.018 -0.133 0.000 2.114 369 C CB 0.573 28.249 27.740 -0.107 0.000 2.367 369 C HN 0.242 nan 8.230 nan 0.000 0.530 370 L N 1.850 122.990 121.223 -0.139 0.000 2.341 370 L HA 0.788 -4.131 4.340 -15.431 0.000 0.267 370 L C -0.797 175.995 176.870 -0.131 0.000 1.009 370 L CA -0.635 54.122 54.840 -0.139 0.000 0.819 370 L CB 1.687 43.638 42.059 -0.180 0.000 1.323 370 L HN 0.333 nan 8.230 nan 0.000 0.425 371 V N 0.579 120.421 119.914 -0.120 0.000 2.555 371 V HA 0.780 -4.359 4.120 -15.431 0.000 0.302 371 V C 0.372 176.470 176.094 0.007 0.000 1.038 371 V CA -0.385 61.824 62.300 -0.153 0.000 0.887 371 V CB 1.454 33.033 31.823 -0.407 0.000 0.991 371 V HN 0.911 nan 8.190 nan 0.000 0.434 372 G N 1.923 110.733 108.800 0.016 0.000 3.075 372 G HA2 0.557 -4.742 3.960 -15.431 0.000 0.253 372 G HA3 0.557 -4.742 3.960 -15.431 0.000 0.253 372 G C -0.598 174.412 174.900 0.182 0.000 1.353 372 G CA -0.549 44.648 45.100 0.161 0.000 1.051 372 G HN 0.515 nan 8.290 nan 0.000 0.553 373 E N 1.069 121.400 120.200 0.219 0.000 2.415 373 E HA 0.011 -4.898 4.350 -15.431 0.000 0.262 373 E C 0.029 176.616 176.600 -0.021 0.000 1.038 373 E CA 0.125 56.614 56.400 0.147 0.000 0.921 373 E CB 0.291 30.077 29.700 0.144 0.000 0.950 373 E HN 0.472 nan 8.360 nan 0.000 0.438 374 N N 2.914 121.528 118.700 -0.144 0.000 2.740 374 N HA -0.224 -4.743 4.740 -15.431 0.000 0.248 374 N C -0.546 174.941 175.510 -0.039 0.000 1.062 374 N CA 0.935 53.896 53.050 -0.148 0.000 0.704 374 N CB -1.353 37.134 38.487 -0.000 0.000 0.968 374 N HN 0.582 nan 8.380 nan 0.000 0.547 375 H N -3.608 115.443 119.070 -0.033 0.000 2.861 375 H HA -0.205 -4.908 4.556 -15.432 0.000 0.289 375 H C 0.617 175.923 175.328 -0.038 0.000 1.176 375 H CA 1.031 57.053 56.048 -0.042 0.000 1.146 375 H CB -1.557 28.292 29.762 0.145 0.000 1.330 375 H HN 0.478 nan 8.280 nan 0.000 0.379 376 L N 0.757 121.996 121.223 0.028 0.000 2.455 376 L HA 0.327 -4.591 4.340 -15.431 0.000 0.272 376 L C -0.008 176.785 176.870 -0.129 0.000 1.174 376 L CA 0.087 54.903 54.840 -0.040 0.000 0.869 376 L CB 0.834 42.893 42.059 -0.000 0.000 1.130 376 L HN 0.043 nan 8.230 nan 0.000 0.474 377 V N 5.732 125.526 119.914 -0.201 0.000 2.604 377 V HA 0.583 -4.556 4.120 -15.431 0.000 0.305 377 V C -0.261 175.746 176.094 -0.146 0.000 1.043 377 V CA -0.856 61.333 62.300 -0.185 0.000 0.888 377 V CB 1.866 33.555 31.823 -0.223 0.000 0.995 377 V HN 0.783 nan 8.190 nan 0.000 0.429 378 K N 2.906 123.233 120.400 -0.121 0.000 2.422 378 K HA 0.660 -4.279 4.320 -15.431 0.000 0.251 378 K C -1.345 175.192 176.600 -0.105 0.000 0.933 378 K CA -0.833 55.400 56.287 -0.090 0.000 0.798 378 K CB 2.808 35.270 32.500 -0.063 0.000 1.238 378 K HN 0.377 nan 8.250 nan 0.000 0.428 379 V N 2.056 121.919 119.914 -0.085 0.000 2.614 379 V HA 0.444 -4.695 4.120 -15.431 0.000 0.291 379 V C 0.202 176.201 176.094 -0.158 0.000 1.049 379 V CA 0.062 62.283 62.300 -0.131 0.000 1.038 379 V CB 1.046 32.808 31.823 -0.103 0.000 0.980 379 V HN 0.990 nan 8.190 nan 0.000 0.481 380 A N 3.143 125.764 122.820 -0.331 0.000 2.507 380 A HA 0.742 -4.197 4.320 -15.431 0.000 0.284 380 A C -0.263 176.872 177.584 -0.747 0.000 1.281 380 A CA -0.361 51.354 52.037 -0.537 0.000 0.744 380 A CB 0.920 19.708 19.000 -0.353 0.000 1.332 380 A HN 0.826 nan 8.150 nan 0.000 0.454 381 D N -1.588 118.383 120.400 -0.714 0.000 3.908 381 D HA -0.143 -4.762 4.640 -15.431 0.000 0.237 381 D C -0.727 175.140 176.300 -0.721 0.000 1.091 381 D CA 0.763 54.450 54.000 -0.522 0.000 1.147 381 D CB -1.221 39.416 40.800 -0.271 0.000 0.857 381 D HN 0.448 nan 8.370 nan 0.000 0.410 382 F N 0.589 120.411 119.950 -0.213 0.000 2.668 382 F HA 0.348 -4.389 4.527 -15.441 0.000 0.297 382 F C 2.263 177.913 175.800 -0.251 0.000 1.124 382 F CA -0.048 57.770 58.000 -0.304 0.000 1.353 382 F CB 0.596 39.448 39.000 -0.248 0.000 0.992 382 F HN 0.373 nan 8.300 nan 0.000 0.524 383 G N 0.322 109.052 108.800 -0.117 0.000 2.450 383 G HA2 -0.201 -5.500 3.960 -15.431 0.000 0.220 383 G HA3 -0.201 -5.500 3.960 -15.431 0.000 0.220 383 G C 1.300 176.145 174.900 -0.092 0.000 1.130 383 G CA 0.961 46.009 45.100 -0.086 0.000 0.760 383 G HN 0.276 nan 8.290 nan 0.000 0.557 384 L N 1.092 122.234 121.223 -0.135 0.000 2.693 384 L HA 0.329 -4.590 4.340 -15.431 0.000 0.235 384 L C 1.118 177.879 176.870 -0.182 0.000 1.127 384 L CA -0.116 54.636 54.840 -0.147 0.000 0.914 384 L CB 0.551 42.528 42.059 -0.136 0.000 1.193 384 L HN -0.067 nan 8.230 nan 0.000 0.502 385 S N 1.470 117.079 115.700 -0.151 0.000 2.593 385 S HA 0.678 -4.111 4.470 -15.431 0.000 0.269 385 S C 0.218 174.771 174.600 -0.078 0.000 1.334 385 S CA -0.479 57.676 58.200 -0.074 0.000 1.015 385 S CB 0.752 63.987 63.200 0.060 0.000 0.912 385 S HN 0.408 nan 8.310 nan 0.000 0.541 386 R N -0.017 120.448 120.500 -0.058 0.000 2.687 386 R HA 0.475 -4.444 4.340 -15.431 0.000 0.265 386 R C -2.051 174.016 176.300 -0.388 0.000 1.048 386 R CA -0.992 54.989 56.100 -0.198 0.000 0.884 386 R CB 0.433 30.526 30.300 -0.345 0.000 1.258 386 R HN 0.438 nan 8.270 nan 0.000 0.469 387 L N 2.133 122.948 121.223 -0.679 0.000 2.319 387 L HA 0.423 -4.496 4.340 -15.431 0.000 0.280 387 L C -0.413 176.173 176.870 -0.473 0.000 1.099 387 L CA -0.076 54.144 54.840 -1.033 0.000 0.828 387 L CB 1.026 42.484 42.059 -1.002 0.000 1.150 387 L HN 0.640 nan 8.230 nan 0.000 0.442 388 M N 3.639 123.035 119.600 -0.340 0.000 2.314 388 M HA 0.225 -4.554 4.480 -15.431 0.000 0.342 388 M C 1.225 177.451 176.300 -0.123 0.000 1.171 388 M CA -0.102 55.106 55.300 -0.154 0.000 1.098 388 M CB 1.709 34.275 32.600 -0.056 0.000 1.559 388 M HN 0.868 nan 8.290 nan 0.000 0.459 389 T N -1.205 113.313 114.554 -0.060 0.000 2.983 389 T HA 0.217 -4.692 4.350 -15.431 0.000 0.250 389 T C 0.877 175.565 174.700 -0.020 0.000 1.037 389 T CA 0.505 62.577 62.100 -0.045 0.000 1.142 389 T CB -0.071 68.782 68.868 -0.024 0.000 0.876 389 T HN 0.742 nan 8.240 nan 0.000 0.455 390 G N 0.306 109.108 108.800 0.004 0.000 2.990 390 G HA2 0.472 -4.827 3.960 -15.431 0.000 0.208 390 G HA3 0.472 -4.827 3.960 -15.431 0.000 0.208 390 G C -0.396 174.518 174.900 0.024 0.000 1.334 390 G CA -0.290 44.818 45.100 0.013 0.000 1.024 390 G HN 0.103 nan 8.290 nan 0.000 0.574 391 D N -0.618 119.800 120.400 0.030 0.000 2.333 391 D HA 0.149 -4.470 4.640 -15.431 0.000 0.208 391 D C 1.308 177.645 176.300 0.062 0.000 0.984 391 D CA 1.025 55.049 54.000 0.039 0.000 0.873 391 D CB 0.403 41.220 40.800 0.028 0.000 0.935 391 D HN 0.465 nan 8.370 nan 0.000 0.521 392 T N -3.047 111.550 114.554 0.072 0.000 2.883 392 T HA 0.512 -4.397 4.350 -15.431 0.000 0.296 392 T C -1.360 173.436 174.700 0.160 0.000 1.117 392 T CA -0.975 61.188 62.100 0.105 0.000 1.006 392 T CB 2.211 71.112 68.868 0.056 0.000 1.191 392 T HN -0.057 nan 8.240 nan 0.000 0.508 393 Y N 0.614 120.969 120.300 0.090 0.000 2.406 393 Y HA 0.594 5.170 4.550 0.045 0.000 0.340 393 Y C -0.878 175.115 175.900 0.154 0.000 0.975 393 Y CA -0.630 57.524 58.100 0.090 0.000 1.056 393 Y CB 2.125 40.625 38.460 0.067 0.000 1.210 393 Y HN 0.882 nan 8.280 nan 0.000 0.448 394 T N 6.307 120.440 114.554 -0.702 0.000 2.743 394 T HA 0.669 -4.240 4.350 -15.431 0.000 0.292 394 T C -0.035 174.256 174.700 -0.682 0.000 0.972 394 T CA -0.342 61.488 62.100 -0.449 0.000 0.967 394 T CB 0.548 69.289 68.868 -0.212 0.000 0.926 394 T HN 0.855 nan 8.240 nan 0.000 0.459 395 A N 3.201 125.902 122.820 -0.198 0.000 2.445 395 A HA 0.218 -4.721 4.320 -15.431 0.000 0.242 395 A C 1.677 179.285 177.584 0.039 0.000 1.075 395 A CA -0.310 51.758 52.037 0.052 0.000 0.777 395 A CB 0.016 19.266 19.000 0.418 0.000 1.013 395 A HN 1.073 nan 8.150 nan 0.000 0.493 396 H N 1.403 120.515 119.070 0.069 0.000 2.394 396 H HA 0.069 -4.660 4.556 -15.474 0.000 0.297 396 H C 0.548 175.902 175.328 0.042 0.000 1.113 396 H CA 1.612 57.687 56.048 0.044 0.000 1.277 396 H CB -0.524 29.270 29.762 0.053 0.000 1.370 396 H HN 2.076 nan 8.280 nan 0.000 0.506 397 A N -1.546 120.954 122.820 -0.533 0.000 2.434 397 A HA 0.304 -4.635 4.320 -15.431 0.000 0.686 397 A C 1.090 178.442 177.584 -0.387 0.000 0.138 397 A CA 0.811 52.660 52.037 -0.312 0.000 0.025 397 A CB -1.341 17.609 19.000 -0.083 0.000 3.973 397 A HN 1.559 nan 8.150 nan 0.000 0.548 398 G N -0.546 108.088 108.800 -0.278 0.000 2.241 398 G HA2 0.286 -5.012 3.960 -15.431 0.000 0.244 398 G HA3 0.286 -5.012 3.960 -15.431 0.000 0.244 398 G C 1.217 175.966 174.900 -0.251 0.000 0.998 398 G CA 1.222 46.224 45.100 -0.163 0.000 0.621 398 G HN 2.736 nan 8.290 nan 0.000 0.519 399 A N 0.692 123.190 122.820 -0.537 0.000 2.454 399 A HA 0.619 -4.320 4.320 -15.431 0.000 0.260 399 A C 0.481 177.600 177.584 -0.775 0.000 1.106 399 A CA 0.544 52.277 52.037 -0.507 0.000 0.780 399 A CB 0.291 18.982 19.000 -0.515 0.000 1.044 399 A HN 0.451 nan 8.150 nan 0.000 0.498 400 K N 1.448 121.495 120.400 -0.588 0.000 2.156 400 K HA 0.678 -4.261 4.320 -15.431 0.000 0.254 400 K C -1.243 175.025 176.600 -0.553 0.000 0.950 400 K CA -0.144 55.756 56.287 -0.644 0.000 0.849 400 K CB 1.536 33.879 32.500 -0.261 0.000 1.100 400 K HN 0.639 nan 8.250 nan 0.000 0.434 401 F N 0.568 120.565 119.950 0.078 0.000 2.618 401 F HA 0.394 -4.355 4.527 -15.460 0.000 0.332 401 F C -1.976 173.904 175.800 0.134 0.000 1.061 401 F CA -2.762 55.315 58.000 0.128 0.000 0.974 401 F CB 0.935 40.057 39.000 0.203 0.000 1.310 401 F HN 0.253 nan 8.300 nan 0.000 0.491 402 P HA 0.287 nan 4.420 nan 0.000 0.260 402 P C 0.885 178.453 177.300 0.447 0.000 1.651 402 P CA 0.159 63.478 63.100 0.364 0.000 1.139 402 P CB 0.035 31.909 31.700 0.290 0.000 1.756 403 I N 1.582 122.341 120.570 0.315 0.000 2.121 403 I HA -0.407 -5.496 4.170 -15.431 0.000 0.243 403 I C 1.921 178.142 176.117 0.172 0.000 1.047 403 I CA 1.820 63.243 61.300 0.205 0.000 1.308 403 I CB -0.361 37.699 38.000 0.100 0.000 1.015 403 I HN 0.350 nan 8.210 nan 0.000 0.410 404 K N -0.645 119.872 120.400 0.195 0.000 2.360 404 K HA -0.165 -5.104 4.320 -15.431 0.000 0.201 404 K C 1.452 178.056 176.600 0.007 0.000 1.046 404 K CA 1.094 57.382 56.287 0.002 0.000 0.945 404 K CB -0.065 32.311 32.500 -0.206 0.000 0.750 404 K HN 0.551 nan 8.250 nan 0.000 0.464 405 W N 1.240 122.691 121.300 0.252 0.000 3.008 405 W HA 0.123 -4.477 4.660 -15.434 0.000 0.355 405 W C -0.092 176.611 176.519 0.306 0.000 1.095 405 W CA -0.210 57.326 57.345 0.318 0.000 1.738 405 W CB 0.559 30.177 29.460 0.264 0.000 1.091 405 W HN -0.208 nan 8.180 nan 0.000 0.574 406 T N 1.588 116.330 114.554 0.314 0.000 2.767 406 T HA 0.493 -4.416 4.350 -15.431 0.000 0.288 406 T C 0.448 174.872 174.700 -0.460 0.000 0.963 406 T CA -0.272 61.843 62.100 0.024 0.000 1.019 406 T CB 1.909 70.801 68.868 0.041 0.000 0.923 406 T HN -0.011 nan 8.240 nan 0.000 0.468 407 A N 5.459 127.844 122.820 -0.724 0.000 2.483 407 A HA 0.328 -4.610 4.320 -15.431 0.000 0.238 407 A C -1.133 175.856 177.584 -0.992 0.000 1.070 407 A CA -1.064 50.184 52.037 -1.316 0.000 0.770 407 A CB -0.160 18.406 19.000 -0.723 0.000 1.008 407 A HN 0.524 nan 8.150 nan 0.000 0.497 408 P HA -0.236 nan 4.420 nan 0.000 0.215 408 P C 1.411 178.386 177.300 -0.542 0.000 1.157 408 P CA 1.764 64.421 63.100 -0.737 0.000 0.874 408 P CB 0.045 30.935 31.700 -1.350 0.000 0.790 409 E N -0.311 119.537 120.200 -0.588 0.000 2.204 409 E HA -0.122 -5.031 4.350 -15.431 0.000 0.195 409 E C 1.558 177.909 176.600 -0.415 0.000 0.990 409 E CA 1.524 57.724 56.400 -0.334 0.000 0.821 409 E CB -1.078 28.495 29.700 -0.212 0.000 0.750 409 E HN 0.193 nan 8.360 nan 0.000 0.477 410 S N 1.232 116.558 115.700 -0.624 0.000 2.377 410 S HA 0.056 -4.733 4.470 -15.431 0.000 0.223 410 S C 2.175 176.420 174.600 -0.592 0.000 1.030 410 S CA 0.658 58.309 58.200 -0.914 0.000 0.970 410 S CB -0.232 62.106 63.200 -1.436 0.000 0.830 410 S HN 0.174 nan 8.310 nan 0.000 0.473 411 L N 1.119 122.077 121.223 -0.443 0.000 2.046 411 L HA -0.112 -5.031 4.340 -15.431 0.000 0.208 411 L C 2.757 179.390 176.870 -0.395 0.000 1.077 411 L CA 1.370 56.063 54.840 -0.246 0.000 0.747 411 L CB -0.578 41.353 42.059 -0.213 0.000 0.896 411 L HN 0.347 nan 8.230 nan 0.000 0.432 412 A N -1.161 121.261 122.820 -0.664 0.000 1.935 412 A HA -0.093 -5.032 4.320 -15.431 0.000 0.214 412 A C 1.320 178.358 177.584 -0.910 0.000 1.178 412 A CA 1.010 52.450 52.037 -0.996 0.000 0.640 412 A CB -0.288 17.843 19.000 -1.448 0.000 0.825 412 A HN 0.511 nan 8.150 nan 0.000 0.447 413 Y N -1.205 118.995 120.300 -0.168 0.000 2.707 413 Y HA 0.289 -4.425 4.550 -15.441 0.000 0.249 413 Y C 0.558 176.391 175.900 -0.112 0.000 1.166 413 Y CA -0.543 57.485 58.100 -0.120 0.000 1.184 413 Y CB -0.278 38.115 38.460 -0.112 0.000 1.240 413 Y HN 0.344 nan 8.280 nan 0.000 0.547 414 N N 0.946 119.615 118.700 -0.052 0.000 2.693 414 N HA -0.189 -4.708 4.740 -15.431 0.000 0.249 414 N C -0.822 174.638 175.510 -0.083 0.000 1.119 414 N CA 0.476 53.531 53.050 0.007 0.000 0.717 414 N CB -0.300 38.304 38.487 0.196 0.000 1.071 414 N HN 0.180 nan 8.380 nan 0.000 0.555 415 K N 0.913 121.183 120.400 -0.218 0.000 2.262 415 K HA 0.307 -4.632 4.320 -15.431 0.000 0.282 415 K C -0.200 176.202 176.600 -0.330 0.000 1.066 415 K CA 0.184 56.382 56.287 -0.147 0.000 0.901 415 K CB 0.244 32.701 32.500 -0.071 0.000 1.089 415 K HN 0.044 nan 8.250 nan 0.000 0.476 416 F N 0.311 120.240 119.950 -0.034 0.000 2.507 416 F HA 0.437 -4.284 4.527 -15.413 0.000 0.327 416 F C 0.960 176.798 175.800 0.064 0.000 1.068 416 F CA -0.226 57.779 58.000 0.008 0.000 0.965 416 F CB 1.866 40.904 39.000 0.063 0.000 1.192 416 F HN 0.590 nan 8.300 nan 0.000 0.476 417 S N 0.651 116.501 115.700 0.250 0.000 2.683 417 S HA 0.404 -4.385 4.470 -15.431 0.000 0.269 417 S C 0.126 174.845 174.600 0.199 0.000 1.165 417 S CA -0.891 57.419 58.200 0.182 0.000 0.840 417 S CB 0.601 63.862 63.200 0.102 0.000 1.169 417 S HN 0.351 nan 8.310 nan 0.000 0.490 418 I N 1.145 121.819 120.570 0.172 0.000 2.286 418 I HA -0.094 -5.183 4.170 -15.431 0.000 0.248 418 I C 2.116 178.346 176.117 0.187 0.000 1.115 418 I CA 1.344 62.777 61.300 0.222 0.000 1.392 418 I CB -1.234 36.879 38.000 0.188 0.000 1.065 418 I HN 0.612 nan 8.210 nan 0.000 0.418 419 K N 1.049 121.513 120.400 0.107 0.000 2.211 419 K HA -0.070 -5.009 4.320 -15.431 0.000 0.203 419 K C 2.168 178.851 176.600 0.139 0.000 1.050 419 K CA 1.416 57.744 56.287 0.068 0.000 0.945 419 K CB -0.504 32.022 32.500 0.043 0.000 0.732 419 K HN 0.474 nan 8.250 nan 0.000 0.451 420 S N 0.692 116.483 115.700 0.151 0.000 2.436 420 S HA -0.066 -4.854 4.470 -15.431 0.000 0.228 420 S C 1.423 176.218 174.600 0.325 0.000 1.014 420 S CA 0.735 59.032 58.200 0.163 0.000 0.950 420 S CB 0.001 63.214 63.200 0.021 0.000 0.784 420 S HN 0.092 nan 8.310 nan 0.000 0.504 421 D N 1.657 122.273 120.400 0.361 0.000 2.183 421 D HA 0.027 -4.592 4.640 -15.431 0.000 0.203 421 D C 2.011 178.645 176.300 0.555 0.000 0.969 421 D CA 0.650 54.942 54.000 0.486 0.000 0.842 421 D CB -0.350 40.786 40.800 0.561 0.000 0.957 421 D HN 0.303 nan 8.370 nan 0.000 0.484 422 V N 0.819 120.887 119.914 0.257 0.000 2.407 422 V HA -0.181 -5.320 4.120 -15.431 0.000 0.248 422 V C 2.114 178.373 176.094 0.276 0.000 1.055 422 V CA 1.081 63.351 62.300 -0.051 0.000 1.049 422 V CB -0.348 31.247 31.823 -0.379 0.000 0.662 422 V HN 0.402 nan 8.190 nan 0.000 0.455 423 W N 1.197 122.614 121.300 0.195 0.000 2.355 423 W HA -0.193 -4.788 4.660 -15.426 0.000 0.309 423 W C 2.442 179.214 176.519 0.422 0.000 1.206 423 W CA 2.136 59.666 57.345 0.308 0.000 1.284 423 W CB -0.485 29.103 29.460 0.213 0.000 1.145 423 W HN 0.292 nan 8.180 nan 0.000 0.502 424 A N 0.251 123.502 122.820 0.719 0.000 1.933 424 A HA -0.244 -5.183 4.320 -15.431 0.000 0.218 424 A C 1.930 179.837 177.584 0.538 0.000 1.175 424 A CA 1.650 54.084 52.037 0.663 0.000 0.628 424 A CB -1.594 17.749 19.000 0.573 0.000 0.814 424 A HN 0.378 nan 8.150 nan 0.000 0.444 425 F N 1.205 121.373 119.950 0.363 0.000 2.171 425 F HA -0.040 -4.773 4.527 -15.434 0.000 0.300 425 F C 2.269 178.166 175.800 0.162 0.000 1.090 425 F CA 1.461 59.626 58.000 0.274 0.000 1.293 425 F CB -0.639 38.593 39.000 0.386 0.000 1.013 425 F HN 0.203 nan 8.300 nan 0.000 0.486 426 G N -0.026 108.848 108.800 0.123 0.000 2.440 426 G HA2 -0.228 -5.527 3.960 -15.431 0.000 0.218 426 G HA3 -0.228 -5.527 3.960 -15.431 0.000 0.218 426 G C 1.718 176.658 174.900 0.067 0.000 1.154 426 G CA 1.260 46.204 45.100 -0.260 0.000 0.767 426 G HN 0.344 nan 8.290 nan 0.000 0.552 427 V N 0.906 121.080 119.914 0.433 0.000 2.343 427 V HA -0.128 -5.267 4.120 -15.431 0.000 0.247 427 V C 2.663 178.922 176.094 0.276 0.000 1.051 427 V CA 1.564 64.082 62.300 0.364 0.000 1.036 427 V CB -0.507 31.380 31.823 0.108 0.000 0.654 427 V HN 0.373 nan 8.190 nan 0.000 0.451 428 L N -0.278 121.080 121.223 0.225 0.000 2.079 428 L HA -0.141 -5.060 4.340 -15.431 0.000 0.210 428 L C 2.157 178.993 176.870 -0.057 0.000 1.081 428 L CA 1.868 56.787 54.840 0.132 0.000 0.752 428 L CB -0.762 41.304 42.059 0.013 0.000 0.896 428 L HN 0.188 nan 8.230 nan 0.000 0.433 429 L N -1.447 119.628 121.223 -0.247 0.000 2.083 429 L HA -0.201 -5.120 4.340 -15.431 0.000 0.209 429 L C 2.221 179.078 176.870 -0.022 0.000 1.083 429 L CA 1.856 56.542 54.840 -0.257 0.000 0.752 429 L CB -1.087 40.781 42.059 -0.318 0.000 0.899 429 L HN 0.590 nan 8.230 nan 0.000 0.433 430 W N 0.527 121.786 121.300 -0.067 0.000 2.388 430 W HA -0.158 -4.756 4.660 -15.431 0.000 0.294 430 W C 2.357 178.867 176.519 -0.016 0.000 1.212 430 W CA 1.534 58.884 57.345 0.007 0.000 1.271 430 W CB 0.094 29.622 29.460 0.114 0.000 1.126 430 W HN 0.191 nan 8.180 nan 0.000 0.535 431 E N 0.046 120.396 120.200 0.251 0.000 2.110 431 E HA -0.238 -5.147 4.350 -15.431 0.000 0.193 431 E C 2.055 178.609 176.600 -0.076 0.000 0.988 431 E CA 1.675 58.155 56.400 0.133 0.000 0.804 431 E CB -0.408 29.447 29.700 0.258 0.000 0.745 431 E HN 0.386 nan 8.360 nan 0.000 0.458 432 I N 0.970 121.467 120.570 -0.123 0.000 2.286 432 I HA -0.202 -5.291 4.170 -15.431 0.000 0.245 432 I C 2.519 178.409 176.117 -0.377 0.000 1.104 432 I CA 0.805 61.961 61.300 -0.239 0.000 1.397 432 I CB -0.208 37.656 38.000 -0.226 0.000 1.072 432 I HN 0.053 nan 8.210 nan 0.000 0.417 433 A N 0.485 123.119 122.820 -0.311 0.000 1.972 433 A HA -0.193 -5.132 4.320 -15.431 0.000 0.219 433 A C 2.251 179.625 177.584 -0.350 0.000 1.169 433 A CA 2.182 54.027 52.037 -0.320 0.000 0.635 433 A CB -1.030 17.821 19.000 -0.249 0.000 0.810 433 A HN 0.516 nan 8.150 nan 0.000 0.446 434 T N -6.394 107.886 114.554 -0.457 0.000 3.144 434 T HA 0.196 -4.713 4.350 -15.431 0.000 0.249 434 T C 0.272 174.946 174.700 -0.043 0.000 1.089 434 T CA 0.264 62.147 62.100 -0.363 0.000 0.989 434 T CB -0.693 67.725 68.868 -0.750 0.000 0.992 434 T HN 0.528 nan 8.240 nan 0.000 0.540 435 Y N 1.011 121.210 120.300 -0.168 0.000 3.389 435 Y HA -0.114 -4.822 4.550 -15.431 0.000 0.213 435 Y C 1.408 177.276 175.900 -0.054 0.000 1.272 435 Y CA 0.859 58.904 58.100 -0.092 0.000 1.444 435 Y CB -1.946 36.461 38.460 -0.089 0.000 1.445 435 Y HN 0.705 nan 8.280 nan 0.000 0.583 436 G N -1.127 107.696 108.800 0.037 0.000 2.134 436 G HA2 -0.282 -5.581 3.960 -15.431 0.000 0.209 436 G HA3 -0.282 -5.581 3.960 -15.431 0.000 0.209 436 G C 0.232 175.201 174.900 0.115 0.000 0.993 436 G CA -0.101 45.055 45.100 0.094 0.000 0.669 436 G HN 0.374 nan 8.290 nan 0.000 0.519 437 M N 1.005 120.642 119.600 0.062 0.000 2.240 437 M HA 0.379 -4.400 4.480 -15.431 0.000 0.333 437 M C 1.247 177.733 176.300 0.309 0.000 1.110 437 M CA 0.134 55.512 55.300 0.129 0.000 1.173 437 M CB 1.020 33.633 32.600 0.020 0.000 1.458 437 M HN 0.220 nan 8.290 nan 0.000 0.458 438 S N 2.063 117.937 115.700 0.291 0.000 2.549 438 S HA 0.300 -4.489 4.470 -15.431 0.000 0.279 438 S C -2.310 172.456 174.600 0.276 0.000 1.321 438 S CA -1.371 56.995 58.200 0.277 0.000 1.054 438 S CB 0.432 63.753 63.200 0.201 0.000 0.899 438 S HN 0.284 nan 8.310 nan 0.000 0.497 439 P HA 0.216 nan 4.420 nan 0.000 0.274 439 P C -0.950 176.165 177.300 -0.309 0.000 1.237 439 P CA -0.084 62.749 63.100 -0.444 0.000 0.793 439 P CB -0.008 31.278 31.700 -0.689 0.000 0.977 440 Y N -2.097 117.892 120.300 -0.517 0.000 3.001 440 Y HA -0.170 -4.880 4.550 -15.432 0.000 0.199 440 Y C -1.724 174.114 175.900 -0.103 0.000 1.320 440 Y CA -0.397 57.546 58.100 -0.261 0.000 0.974 440 Y CB -2.672 35.657 38.460 -0.219 0.000 1.291 440 Y HN 0.393 nan 8.280 nan 0.000 0.465 441 P HA 0.096 nan 4.420 nan 0.000 0.258 441 P C 1.173 178.519 177.300 0.077 0.000 1.172 441 P CA 2.201 65.363 63.100 0.102 0.000 0.762 441 P CB 0.540 32.331 31.700 0.153 0.000 0.764 442 G N 2.659 111.497 108.800 0.063 0.000 2.284 442 G HA2 -0.306 -5.605 3.960 -15.431 0.000 0.261 442 G HA3 -0.306 -5.605 3.960 -15.431 0.000 0.261 442 G C 0.243 175.151 174.900 0.014 0.000 0.997 442 G CA -0.148 44.974 45.100 0.037 0.000 0.621 442 G HN 0.480 nan 8.290 nan 0.000 0.534 443 I N 2.124 122.702 120.570 0.012 0.000 2.575 443 I HA 0.355 -4.734 4.170 -15.431 0.000 0.285 443 I C 0.048 176.150 176.117 -0.026 0.000 1.085 443 I CA -0.489 60.793 61.300 -0.030 0.000 1.403 443 I CB 0.838 38.804 38.000 -0.056 0.000 1.409 443 I HN 0.001 nan 8.210 nan 0.000 0.557 444 D N 5.513 125.887 120.400 -0.042 0.000 2.350 444 D HA 0.174 -4.445 4.640 -15.431 0.000 0.249 444 D C 1.294 177.565 176.300 -0.048 0.000 1.119 444 D CA -0.205 53.777 54.000 -0.031 0.000 0.886 444 D CB 0.982 41.765 40.800 -0.029 0.000 1.195 444 D HN 0.382 nan 8.370 nan 0.000 0.437 445 L N 1.464 122.670 121.223 -0.030 0.000 2.197 445 L HA -0.278 -5.197 4.340 -15.431 0.000 0.215 445 L C 2.184 179.025 176.870 -0.048 0.000 1.095 445 L CA 1.448 56.265 54.840 -0.038 0.000 0.764 445 L CB -0.631 41.428 42.059 -0.000 0.000 0.897 445 L HN 0.409 nan 8.230 nan 0.000 0.436 446 S N -0.880 114.798 115.700 -0.037 0.000 2.423 446 S HA -0.208 -4.997 4.470 -15.431 0.000 0.231 446 S C 1.689 176.269 174.600 -0.035 0.000 1.014 446 S CA 0.757 58.938 58.200 -0.032 0.000 0.965 446 S CB -0.220 62.965 63.200 -0.026 0.000 0.785 446 S HN 0.549 nan 8.310 nan 0.000 0.495 447 Q N 0.623 120.388 119.800 -0.059 0.000 2.392 447 Q HA 0.240 -4.679 4.340 -15.431 0.000 0.203 447 Q C 1.922 177.860 176.000 -0.102 0.000 0.917 447 Q CA 0.249 56.009 55.803 -0.071 0.000 0.939 447 Q CB -0.198 28.482 28.738 -0.096 0.000 1.063 447 Q HN 0.412 nan 8.270 nan 0.000 0.516 448 V N 0.487 120.318 119.914 -0.138 0.000 2.231 448 V HA -0.347 -5.486 4.120 -15.431 0.000 0.248 448 V C 1.901 177.915 176.094 -0.133 0.000 1.054 448 V CA 2.274 64.433 62.300 -0.235 0.000 1.015 448 V CB -0.680 30.950 31.823 -0.321 0.000 0.638 448 V HN 0.421 nan 8.190 nan 0.000 0.444 449 Y N 1.050 121.266 120.300 -0.140 0.000 2.165 449 Y HA -0.247 -4.955 4.550 -15.430 0.000 0.286 449 Y C 2.584 178.483 175.900 -0.002 0.000 1.155 449 Y CA 2.182 60.237 58.100 -0.074 0.000 1.164 449 Y CB -0.251 38.158 38.460 -0.085 0.000 0.978 449 Y HN 0.392 nan 8.280 nan 0.000 0.513 450 E N 0.008 120.218 120.200 0.016 0.000 2.077 450 E HA -0.226 -5.135 4.350 -15.431 0.000 0.193 450 E C 2.223 178.759 176.600 -0.106 0.000 0.989 450 E CA 1.544 57.917 56.400 -0.045 0.000 0.800 450 E CB -0.330 29.372 29.700 0.003 0.000 0.746 450 E HN 0.500 nan 8.360 nan 0.000 0.452 451 L N 0.637 121.805 121.223 -0.092 0.000 2.046 451 L HA -0.197 -5.116 4.340 -15.431 0.000 0.208 451 L C 2.484 179.378 176.870 0.041 0.000 1.077 451 L CA 0.905 55.714 54.840 -0.052 0.000 0.747 451 L CB -0.358 41.625 42.059 -0.126 0.000 0.896 451 L HN 0.174 nan 8.230 nan 0.000 0.432 452 L N -0.400 120.832 121.223 0.015 0.000 2.083 452 L HA -0.225 -5.144 4.340 -15.431 0.000 0.209 452 L C 2.537 179.459 176.870 0.087 0.000 1.083 452 L CA 1.246 56.171 54.840 0.141 0.000 0.752 452 L CB -0.481 41.667 42.059 0.147 0.000 0.899 452 L HN 0.346 nan 8.230 nan 0.000 0.433 453 E N 0.664 120.759 120.200 -0.175 0.000 2.204 453 E HA -0.208 -5.117 4.350 -15.431 0.000 0.195 453 E C 1.736 178.097 176.600 -0.399 0.000 0.990 453 E CA 0.979 57.070 56.400 -0.515 0.000 0.821 453 E CB 0.213 29.647 29.700 -0.444 0.000 0.750 453 E HN 0.400 nan 8.360 nan 0.000 0.477 454 K N -0.096 120.194 120.400 -0.183 0.000 2.444 454 K HA -0.017 -4.956 4.320 -15.431 0.000 0.193 454 K C 0.042 176.609 176.600 -0.056 0.000 1.024 454 K CA 0.669 56.889 56.287 -0.111 0.000 1.077 454 K CB 0.411 32.883 32.500 -0.045 0.000 0.833 454 K HN 0.048 nan 8.250 nan 0.000 0.517 455 D N -1.177 119.204 120.400 -0.031 0.000 3.102 455 D HA -0.216 -4.835 4.640 -15.431 0.000 0.210 455 D C -0.695 175.660 176.300 0.090 0.000 1.077 455 D CA 0.330 54.352 54.000 0.037 0.000 0.969 455 D CB -1.533 39.264 40.800 -0.004 0.000 1.084 455 D HN 0.338 nan 8.370 nan 0.000 0.432 456 Y N 1.400 121.711 120.300 0.019 0.000 2.411 456 Y HA 0.518 -4.192 4.550 -15.433 0.000 0.333 456 Y C 0.223 176.157 175.900 0.057 0.000 1.186 456 Y CA 0.245 58.365 58.100 0.034 0.000 1.381 456 Y CB 0.507 38.976 38.460 0.015 0.000 1.273 456 Y HN -0.069 nan 8.280 nan 0.000 0.546 457 R N 5.515 125.501 120.500 -0.857 0.000 2.707 457 R HA 0.319 -4.600 4.340 -15.431 0.000 0.272 457 R C -0.951 174.812 176.300 -0.895 0.000 1.011 457 R CA -1.145 54.589 56.100 -0.611 0.000 0.893 457 R CB 1.787 31.994 30.300 -0.154 0.000 1.233 457 R HN 0.869 nan 8.270 nan 0.000 0.464 458 M N 1.443 120.634 119.600 -0.682 0.000 2.252 458 M HA 0.019 -4.760 4.480 -15.431 0.000 0.329 458 M C 0.969 177.270 176.300 0.002 0.000 1.101 458 M CA 0.765 55.780 55.300 -0.476 0.000 1.117 458 M CB 0.302 32.340 32.600 -0.936 0.000 1.563 458 M HN 0.178 nan 8.290 nan 0.000 0.445 459 E N 1.865 122.109 120.200 0.074 0.000 2.371 459 E HA 0.114 -4.795 4.350 -15.431 0.000 0.257 459 E C -0.425 176.192 176.600 0.028 0.000 1.134 459 E CA -0.202 56.253 56.400 0.091 0.000 0.919 459 E CB 0.663 30.399 29.700 0.061 0.000 1.025 459 E HN 0.450 nan 8.360 nan 0.000 0.438 460 R N 2.593 122.758 120.500 -0.559 0.000 2.421 460 R HA 0.102 -4.817 4.340 -15.431 0.000 0.305 460 R C -2.073 174.073 176.300 -0.256 0.000 1.039 460 R CA -1.073 54.514 56.100 -0.854 0.000 1.003 460 R CB 0.050 29.677 30.300 -1.120 0.000 0.959 460 R HN 0.137 nan 8.270 nan 0.000 0.427 461 P HA -0.065 nan 4.420 nan 0.000 0.269 461 P C -1.031 176.190 177.300 -0.132 0.000 1.209 461 P CA -0.126 62.879 63.100 -0.159 0.000 0.776 461 P CB 0.556 32.054 31.700 -0.337 0.000 0.876 462 E N 1.602 121.743 120.200 -0.097 0.000 2.480 462 E HA 0.162 -4.747 4.350 -15.431 0.000 0.258 462 E C 0.941 177.508 176.600 -0.055 0.000 0.984 462 E CA 0.731 57.090 56.400 -0.068 0.000 0.930 462 E CB -0.571 29.100 29.700 -0.049 0.000 0.936 462 E HN 0.757 nan 8.360 nan 0.000 0.466 463 G N 3.301 112.075 108.800 -0.043 0.000 2.179 463 G HA2 -0.310 -5.609 3.960 -15.431 0.000 0.260 463 G HA3 -0.310 -5.609 3.960 -15.431 0.000 0.260 463 G C 0.176 175.065 174.900 -0.018 0.000 0.977 463 G CA 0.073 45.161 45.100 -0.019 0.000 0.641 463 G HN 0.716 nan 8.290 nan 0.000 0.533 464 C N 3.573 122.846 119.300 -0.045 0.000 2.394 464 C HA 0.661 -4.138 4.460 -15.431 0.000 0.362 464 C C -1.063 173.922 174.990 -0.008 0.000 1.268 464 C CA -2.016 56.984 59.018 -0.031 0.000 1.828 464 C CB 0.200 27.909 27.740 -0.051 0.000 2.442 464 C HN 0.436 nan 8.230 nan 0.000 0.549 465 P HA 0.078 nan 4.420 nan 0.000 0.267 465 P C 0.459 177.778 177.300 0.032 0.000 1.200 465 P CA 0.540 63.649 63.100 0.015 0.000 0.772 465 P CB 0.604 32.313 31.700 0.016 0.000 0.855 466 E N 2.403 122.618 120.200 0.026 0.000 2.097 466 E HA -0.231 -5.140 4.350 -15.431 0.000 0.196 466 E C 1.542 178.170 176.600 0.047 0.000 1.000 466 E CA 1.758 58.191 56.400 0.054 0.000 0.804 466 E CB -0.244 29.474 29.700 0.030 0.000 0.740 466 E HN 0.281 nan 8.360 nan 0.000 0.454 467 K N -0.252 120.145 120.400 -0.005 0.000 2.148 467 K HA -0.035 -4.974 4.320 -15.431 0.000 0.204 467 K C 2.199 178.747 176.600 -0.088 0.000 1.050 467 K CA 0.960 57.213 56.287 -0.057 0.000 0.942 467 K CB -0.698 31.750 32.500 -0.087 0.000 0.724 467 K HN 0.133 nan 8.250 nan 0.000 0.446 468 V N 0.748 120.637 119.914 -0.041 0.000 2.358 468 V HA -0.228 -5.367 4.120 -15.431 0.000 0.246 468 V C 2.242 178.345 176.094 0.016 0.000 1.047 468 V CA 1.440 63.728 62.300 -0.021 0.000 1.035 468 V CB -0.653 31.217 31.823 0.079 0.000 0.658 468 V HN 0.130 nan 8.190 nan 0.000 0.452 469 Y N 1.243 121.498 120.300 -0.075 0.000 2.224 469 Y HA -0.243 -4.951 4.550 -15.431 0.000 0.289 469 Y C 2.643 178.463 175.900 -0.132 0.000 1.146 469 Y CA 2.042 60.089 58.100 -0.089 0.000 1.182 469 Y CB -0.295 38.141 38.460 -0.039 0.000 0.983 469 Y HN 0.423 nan 8.280 nan 0.000 0.524 470 E N -0.039 120.088 120.200 -0.120 0.000 2.058 470 E HA -0.243 -5.152 4.350 -15.431 0.000 0.194 470 E C 2.178 178.616 176.600 -0.271 0.000 0.997 470 E CA 1.797 58.074 56.400 -0.206 0.000 0.801 470 E CB -0.437 29.198 29.700 -0.108 0.000 0.746 470 E HN 0.578 nan 8.360 nan 0.000 0.450 471 L N 0.162 121.250 121.223 -0.224 0.000 2.083 471 L HA -0.194 -5.112 4.340 -15.431 0.000 0.209 471 L C 2.809 179.489 176.870 -0.317 0.000 1.083 471 L CA 1.018 55.735 54.840 -0.205 0.000 0.752 471 L CB -0.267 41.706 42.059 -0.143 0.000 0.899 471 L HN 0.338 nan 8.230 nan 0.000 0.433 472 M N -0.991 118.335 119.600 -0.457 0.000 2.086 472 M HA -0.200 -4.979 4.480 -15.431 0.000 0.261 472 M C 2.446 178.027 176.300 -1.199 0.000 1.067 472 M CA 1.640 56.396 55.300 -0.906 0.000 1.116 472 M CB -0.127 31.952 32.600 -0.868 0.000 1.348 472 M HN 0.112 nan 8.290 nan 0.000 0.407 473 R N -0.106 119.883 120.500 -0.852 0.000 2.120 473 R HA -0.036 -4.955 4.340 -15.431 0.000 0.234 473 R C 2.101 178.198 176.300 -0.339 0.000 1.123 473 R CA 1.509 57.283 56.100 -0.543 0.000 0.975 473 R CB -1.249 28.776 30.300 -0.458 0.000 0.866 473 R HN 0.451 nan 8.270 nan 0.000 0.446 474 A N 0.444 123.072 122.820 -0.320 0.000 1.898 474 A HA -0.145 -5.084 4.320 -15.431 0.000 0.216 474 A C 2.515 179.988 177.584 -0.185 0.000 1.181 474 A CA 1.407 53.331 52.037 -0.187 0.000 0.620 474 A CB -0.824 18.082 19.000 -0.156 0.000 0.819 474 A HN 0.386 nan 8.150 nan 0.000 0.442 475 C N -2.121 116.986 119.300 -0.321 0.000 2.419 475 C HA -0.099 -4.898 4.460 -15.431 0.000 0.281 475 C C 1.366 176.211 174.990 -0.243 0.000 1.336 475 C CA -0.054 58.795 59.018 -0.281 0.000 1.770 475 C CB -1.444 26.072 27.740 -0.373 0.000 1.929 475 C HN 0.798 nan 8.230 nan 0.000 0.509 476 W N 0.681 121.713 121.300 -0.447 0.000 3.151 476 W HA 0.316 -4.285 4.660 -15.435 0.000 0.424 476 W C 0.509 176.939 176.519 -0.147 0.000 1.012 476 W CA -0.665 56.198 57.345 -0.803 0.000 2.018 476 W CB -1.153 27.706 29.460 -1.001 0.000 1.087 476 W HN 0.351 nan 8.180 nan 0.000 0.740 477 Q N 0.279 120.200 119.800 0.202 0.000 2.337 477 Q HA -0.101 -5.020 4.340 -15.431 0.000 0.270 477 Q C 1.449 177.714 176.000 0.441 0.000 1.002 477 Q CA 0.142 56.102 55.803 0.262 0.000 0.888 477 Q CB 1.029 29.860 28.738 0.155 0.000 1.222 477 Q HN 0.362 nan 8.270 nan 0.000 0.400 478 W N 4.138 125.586 121.300 0.247 0.000 2.335 478 W HA -0.167 -4.760 4.660 -15.422 0.000 0.311 478 W C -0.194 176.418 176.519 0.154 0.000 1.213 478 W CA 0.898 58.373 57.345 0.217 0.000 1.274 478 W CB 0.352 29.882 29.460 0.116 0.000 1.148 478 W HN 0.516 nan 8.180 nan 0.000 0.498 479 N N 2.082 120.965 118.700 0.306 0.000 2.420 479 N HA 0.007 -4.512 4.740 -15.431 0.000 0.262 479 N C -1.397 174.165 175.510 0.088 0.000 1.144 479 N CA -0.852 52.296 53.050 0.162 0.000 0.952 479 N CB 0.728 39.322 38.487 0.177 0.000 1.081 479 N HN 0.073 nan 8.380 nan 0.000 0.480 480 P HA -0.173 nan 4.420 nan 0.000 0.216 480 P C 1.051 178.374 177.300 0.040 0.000 1.150 480 P CA 1.409 64.527 63.100 0.030 0.000 0.843 480 P CB 0.181 31.872 31.700 -0.014 0.000 0.787 481 S N -1.000 114.721 115.700 0.036 0.000 2.469 481 S HA -0.120 -4.909 4.470 -15.431 0.000 0.238 481 S C 1.521 176.141 174.600 0.033 0.000 0.998 481 S CA 1.096 59.314 58.200 0.030 0.000 0.957 481 S CB -0.996 62.221 63.200 0.029 0.000 0.764 481 S HN 0.057 nan 8.310 nan 0.000 0.514 482 D N 1.522 121.954 120.400 0.053 0.000 2.347 482 D HA 0.112 -4.507 4.640 -15.431 0.000 0.213 482 D C 0.645 176.964 176.300 0.033 0.000 0.985 482 D CA 0.289 54.319 54.000 0.051 0.000 0.879 482 D CB 0.025 40.873 40.800 0.081 0.000 0.919 482 D HN 0.517 nan 8.370 nan 0.000 0.526 483 R N 1.616 122.135 120.500 0.032 0.000 2.539 483 R HA 0.253 -4.666 4.340 -15.431 0.000 0.275 483 R C -2.086 174.184 176.300 -0.050 0.000 1.077 483 R CA -1.284 54.815 56.100 -0.002 0.000 1.097 483 R CB 0.246 30.559 30.300 0.023 0.000 1.018 483 R HN 0.031 nan 8.270 nan 0.000 0.483 484 P HA -0.018 nan 4.420 nan 0.000 0.273 484 P C -0.542 176.663 177.300 -0.158 0.000 1.250 484 P CA -0.311 62.731 63.100 -0.097 0.000 0.793 484 P CB 0.732 32.376 31.700 -0.094 0.000 1.011 485 S N -0.505 115.124 115.700 -0.118 0.000 2.652 485 S HA 0.286 -4.502 4.470 -15.431 0.000 0.270 485 S C 1.062 175.566 174.600 -0.160 0.000 1.243 485 S CA -0.470 57.651 58.200 -0.131 0.000 0.999 485 S CB 0.084 63.271 63.200 -0.021 0.000 0.973 485 S HN 0.310 nan 8.310 nan 0.000 0.544 486 F N 0.532 120.454 119.950 -0.048 0.000 2.234 486 F HA 0.017 -4.719 4.527 -15.438 0.000 0.299 486 F C 2.763 178.546 175.800 -0.028 0.000 1.087 486 F CA 1.026 58.965 58.000 -0.101 0.000 1.340 486 F CB -0.539 38.385 39.000 -0.126 0.000 1.031 486 F HN 0.778 nan 8.300 nan 0.000 0.500 487 A N 0.147 123.067 122.820 0.167 0.000 1.902 487 A HA -0.223 -5.162 4.320 -15.431 0.000 0.217 487 A C 2.045 179.709 177.584 0.133 0.000 1.181 487 A CA 1.928 54.050 52.037 0.141 0.000 0.623 487 A CB -0.677 18.379 19.000 0.094 0.000 0.818 487 A HN 0.415 nan 8.150 nan 0.000 0.443 488 E N -0.529 119.714 120.200 0.073 0.000 2.072 488 E HA -0.120 -5.029 4.350 -15.431 0.000 0.191 488 E C 1.879 178.511 176.600 0.054 0.000 0.985 488 E CA 1.134 57.559 56.400 0.043 0.000 0.801 488 E CB -0.269 29.431 29.700 -0.001 0.000 0.750 488 E HN 0.675 nan 8.360 nan 0.000 0.452 489 I N 0.582 121.189 120.570 0.062 0.000 2.163 489 I HA -0.309 -5.397 4.170 -15.431 0.000 0.243 489 I C 2.530 178.797 176.117 0.250 0.000 1.085 489 I CA 1.545 62.924 61.300 0.132 0.000 1.347 489 I CB -0.261 37.775 38.000 0.060 0.000 1.044 489 I HN 0.168 nan 8.210 nan 0.000 0.408 490 H N 1.253 120.413 119.070 0.150 0.000 2.321 490 H HA -0.247 -4.950 4.556 -15.431 0.000 0.300 490 H C 2.258 177.686 175.328 0.167 0.000 1.087 490 H CA 2.271 58.418 56.048 0.164 0.000 1.319 490 H CB -0.141 29.676 29.762 0.093 0.000 1.379 490 H HN 0.488 nan 8.280 nan 0.000 0.501 491 Q N -0.423 119.370 119.800 -0.012 0.000 2.224 491 Q HA -0.026 -4.945 4.340 -15.431 0.000 0.203 491 Q C 2.356 178.316 176.000 -0.067 0.000 0.970 491 Q CA 1.132 56.897 55.803 -0.064 0.000 0.865 491 Q CB -0.181 28.584 28.738 0.044 0.000 0.922 491 Q HN 0.468 nan 8.270 nan 0.000 0.445 492 A N 0.797 123.588 122.820 -0.049 0.000 1.873 492 A HA -0.062 -5.001 4.320 -15.431 0.000 0.215 492 A C 1.761 179.248 177.584 -0.161 0.000 1.186 492 A CA 1.004 52.969 52.037 -0.120 0.000 0.616 492 A CB -0.779 18.116 19.000 -0.175 0.000 0.823 492 A HN 0.417 nan 8.150 nan 0.000 0.442 493 F N -0.236 119.688 119.950 -0.045 0.000 2.146 493 F HA -0.087 -4.819 4.527 -15.432 0.000 0.298 493 F C 2.396 178.196 175.800 -0.001 0.000 1.096 493 F CA 1.646 59.644 58.000 -0.004 0.000 1.275 493 F CB -0.126 38.891 39.000 0.028 0.000 1.008 493 F HN 0.349 nan 8.300 nan 0.000 0.480 494 E N -0.271 119.946 120.200 0.028 0.000 2.085 494 E HA -0.213 -5.122 4.350 -15.431 0.000 0.194 494 E C 2.006 178.690 176.600 0.139 0.000 0.994 494 E CA 1.801 58.234 56.400 0.055 0.000 0.801 494 E CB -0.091 29.526 29.700 -0.139 0.000 0.743 494 E HN 0.251 nan 8.360 nan 0.000 0.453 495 T N 0.482 115.066 114.554 0.050 0.000 2.777 495 T HA -0.116 -5.025 4.350 -15.431 0.000 0.266 495 T C 1.790 176.516 174.700 0.044 0.000 1.040 495 T CA 1.380 63.502 62.100 0.036 0.000 1.141 495 T CB -0.098 68.766 68.868 -0.007 0.000 0.868 495 T HN 0.211 nan 8.240 nan 0.000 0.444 496 M N -0.016 119.610 119.600 0.043 0.000 2.175 496 M HA 0.009 -4.769 4.480 -15.431 0.000 0.264 496 M C 2.024 178.401 176.300 0.129 0.000 1.063 496 M CA 1.394 56.721 55.300 0.046 0.000 1.119 496 M CB -0.404 32.195 32.600 -0.002 0.000 1.377 496 M HN 0.237 nan 8.290 nan 0.000 0.415 497 F N 1.564 121.559 119.950 0.075 0.000 2.102 497 F HA -0.240 -4.971 4.527 -15.430 0.000 0.298 497 F C 2.322 178.153 175.800 0.052 0.000 1.105 497 F CA 1.813 59.870 58.000 0.095 0.000 1.239 497 F CB -0.487 38.602 39.000 0.148 0.000 0.991 497 F HN 0.130 nan 8.300 nan 0.000 0.474 498 Q N 0.065 119.811 119.800 -0.090 0.000 2.084 498 Q HA -0.211 -5.130 4.340 -15.431 0.000 0.202 498 Q C 2.001 177.894 176.000 -0.178 0.000 0.978 498 Q CA 1.878 57.555 55.803 -0.210 0.000 0.844 498 Q CB -0.439 28.281 28.738 -0.030 0.000 0.898 498 Q HN 0.569 nan 8.270 nan 0.000 0.426 499 E N 0.238 120.384 120.200 -0.090 0.000 2.401 499 E HA -0.083 -4.991 4.350 -15.431 0.000 0.199 499 E C 0.721 177.270 176.600 -0.086 0.000 1.023 499 E CA 0.548 56.906 56.400 -0.070 0.000 0.859 499 E CB 0.127 29.805 29.700 -0.038 0.000 0.780 499 E HN 0.066 nan 8.360 nan 0.000 0.523 500 S N 0.734 116.358 115.700 -0.127 0.000 2.561 500 S HA 0.059 -4.730 4.470 -15.431 0.000 0.245 500 S C 0.359 174.860 174.600 -0.165 0.000 1.001 500 S CA -0.361 57.773 58.200 -0.110 0.000 1.002 500 S CB 0.358 63.524 63.200 -0.056 0.000 0.805 500 S HN 0.258 nan 8.310 nan 0.000 0.458 501 S N 0.000 115.577 115.700 -0.205 0.000 2.498 501 S HA 0.000 -4.789 4.470 -15.431 0.000 0.327 501 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 501 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517