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 2pfo_1_A DATA FIRST_RESID 253 DATA SEQUENCE NLHITEKLEV LAKAYSVQGD KWRALGYAKA INALKSFHKP VTSYQEACSI DATA SEQUENCE PGIGKRMAEK IIEILESGHL RKLDHISESV PVLELFSNIW GAGTKTAQMW DATA SEQUENCE YQQGFRSLED IRSQASLTTQ QAIGLKHYSD FLERMPREEA TEIEQTVQKA DATA SEQUENCE AQAFNSGLLC VACGSYRRGK ATCGDVDVLI THPDGRSHRG IFSRLLDSLR DATA SEQUENCE QEGFLTDDLV SQEENGQQQK YLGVCRLPGP GRRHRRLDII VVPYSEFACA DATA SEQUENCE LLYFTGSAHF NRSMRALAKT KGMSLSEHAL STAVVRNTHG AKVGPGRVLP DATA SEQUENCE TPTEKDVFRL LGLPYREPAE RDW 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 253 N HA 0.000 nan 4.740 nan 0.000 0.220 253 N C 0.000 175.502 175.510 -0.013 0.000 1.280 253 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 253 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 254 L N -1.045 120.172 121.223 -0.010 0.000 2.465 254 L HA 0.760 5.098 4.340 -0.003 0.000 0.257 254 L C 0.541 177.413 176.870 0.003 0.000 0.988 254 L CA -0.190 54.647 54.840 -0.006 0.000 0.827 254 L CB 1.725 43.778 42.059 -0.011 0.000 1.397 254 L HN 0.516 nan 8.230 nan 0.000 0.410 255 H N 1.103 120.178 119.070 0.008 0.000 2.475 255 H HA 0.668 5.222 4.556 -0.003 0.000 0.276 255 H C 0.739 176.081 175.328 0.023 0.000 1.126 255 H CA 0.791 56.849 56.048 0.016 0.000 1.023 255 H CB 0.056 29.828 29.762 0.017 0.000 1.669 255 H HN 0.646 nan 8.280 nan 0.000 0.573 256 I N -0.143 120.438 120.570 0.019 0.000 3.854 256 I HA 0.041 4.209 4.170 -0.003 0.000 0.312 256 I C 2.496 178.632 176.117 0.032 0.000 1.273 256 I CA 1.684 62.999 61.300 0.025 0.000 1.298 256 I CB -0.663 37.347 38.000 0.017 0.000 1.071 256 I HN 0.636 nan 8.210 nan 0.000 0.428 257 T N -0.506 114.063 114.554 0.026 0.000 2.904 257 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 257 T C 1.696 176.425 174.700 0.047 0.000 1.059 257 T CA 1.481 63.602 62.100 0.034 0.000 1.137 257 T CB -0.700 68.180 68.868 0.019 0.000 0.879 257 T HN 0.808 nan 8.240 nan 0.000 0.467 258 E N 1.642 121.865 120.200 0.039 0.000 2.265 258 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 258 E C 2.288 178.915 176.600 0.046 0.000 0.996 258 E CA 1.256 57.680 56.400 0.040 0.000 0.832 258 E CB -0.572 29.148 29.700 0.034 0.000 0.756 258 E HN 0.687 nan 8.360 nan 0.000 0.491 259 K N 1.751 122.182 120.400 0.051 0.000 2.137 259 K HA 0.155 4.473 4.320 -0.003 0.000 0.202 259 K C 2.043 178.685 176.600 0.071 0.000 1.052 259 K CA 0.921 57.238 56.287 0.051 0.000 0.961 259 K CB -0.794 31.733 32.500 0.044 0.000 0.741 259 K HN 0.134 nan 8.250 nan 0.000 0.452 260 L N 0.370 121.657 121.223 0.107 0.000 2.156 260 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 260 L C 2.774 179.748 176.870 0.174 0.000 1.095 260 L CA 1.233 56.196 54.840 0.205 0.000 0.770 260 L CB -0.168 42.024 42.059 0.221 0.000 0.914 260 L HN 0.417 nan 8.230 nan 0.000 0.439 261 E N 0.628 120.892 120.200 0.108 0.000 2.160 261 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 261 E C 2.038 178.659 176.600 0.035 0.000 0.991 261 E CA 1.281 57.728 56.400 0.078 0.000 0.810 261 E CB -0.175 29.561 29.700 0.059 0.000 0.742 261 E HN 0.225 nan 8.360 nan 0.000 0.466 262 V N 0.482 120.406 119.914 0.018 0.000 2.343 262 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 262 V C 2.487 178.526 176.094 -0.091 0.000 1.051 262 V CA 1.676 63.961 62.300 -0.026 0.000 1.036 262 V CB -0.475 31.336 31.823 -0.020 0.000 0.654 262 V HN 0.297 nan 8.190 nan 0.000 0.451 263 L N -0.089 121.071 121.223 -0.106 0.000 2.056 263 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 263 L C 2.765 179.440 176.870 -0.324 0.000 1.078 263 L CA 1.444 56.113 54.840 -0.285 0.000 0.749 263 L CB -0.757 41.153 42.059 -0.249 0.000 0.901 263 L HN 0.361 nan 8.230 nan 0.000 0.433 264 A N 0.627 123.343 122.820 -0.172 0.000 1.883 264 A HA -0.301 4.017 4.320 -0.003 0.000 0.217 264 A C 2.602 180.177 177.584 -0.015 0.000 1.186 264 A CA 2.692 54.701 52.037 -0.047 0.000 0.624 264 A CB -0.797 18.275 19.000 0.119 0.000 0.822 264 A HN 0.369 nan 8.150 nan 0.000 0.444 265 K N -0.683 119.696 120.400 -0.034 0.000 2.148 265 K HA 0.283 4.601 4.320 -0.003 0.000 0.204 265 K C 2.332 178.884 176.600 -0.080 0.000 1.050 265 K CA 1.771 58.040 56.287 -0.031 0.000 0.942 265 K CB -1.266 31.223 32.500 -0.020 0.000 0.724 265 K HN 0.889 nan 8.250 nan 0.000 0.446 266 A N -0.025 122.693 122.820 -0.170 0.000 1.873 266 A HA 0.012 4.330 4.320 -0.003 0.000 0.215 266 A C 2.355 179.796 177.584 -0.238 0.000 1.186 266 A CA 1.578 53.465 52.037 -0.251 0.000 0.616 266 A CB -0.577 18.187 19.000 -0.393 0.000 0.823 266 A HN 0.597 nan 8.150 nan 0.000 0.442 267 Y N -0.067 120.142 120.300 -0.151 0.000 2.242 267 Y HA -0.115 4.431 4.550 -0.006 0.000 0.291 267 Y C 3.141 178.980 175.900 -0.103 0.000 1.137 267 Y CA 1.069 59.090 58.100 -0.133 0.000 1.181 267 Y CB -0.722 37.636 38.460 -0.169 0.000 0.989 267 Y HN 0.348 nan 8.280 nan 0.000 0.527 268 S N -0.040 115.697 115.700 0.060 0.000 2.348 268 S HA -0.170 4.298 4.470 -0.003 0.000 0.221 268 S C 2.267 176.854 174.600 -0.023 0.000 1.033 268 S CA 1.777 59.982 58.200 0.009 0.000 1.010 268 S CB -0.874 62.332 63.200 0.010 0.000 0.891 268 S HN 0.331 nan 8.310 nan 0.000 0.442 269 V N -0.023 119.872 119.914 -0.031 0.000 2.759 269 V HA -0.036 4.082 4.120 -0.003 0.000 0.256 269 V C 1.884 177.950 176.094 -0.047 0.000 1.080 269 V CA 1.754 64.033 62.300 -0.036 0.000 1.101 269 V CB -1.056 30.744 31.823 -0.038 0.000 0.698 269 V HN 0.516 nan 8.190 nan 0.000 0.477 270 Q N 0.762 120.532 119.800 -0.051 0.000 2.451 270 Q HA 0.310 4.648 4.340 -0.003 0.000 0.206 270 Q C 1.813 177.792 176.000 -0.036 0.000 0.947 270 Q CA 0.664 56.436 55.803 -0.051 0.000 0.937 270 Q CB 0.439 29.148 28.738 -0.047 0.000 1.025 270 Q HN 0.926 nan 8.270 nan 0.000 0.511 271 G N 1.360 110.135 108.800 -0.042 0.000 2.194 271 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.236 271 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.236 271 G C 0.081 174.931 174.900 -0.084 0.000 0.987 271 G CA 0.112 45.169 45.100 -0.071 0.000 0.635 271 G HN 0.361 nan 8.290 nan 0.000 0.520 272 D N 1.710 122.095 120.400 -0.026 0.000 2.688 272 D HA 0.198 4.836 4.640 -0.003 0.000 0.228 272 D C 1.993 178.244 176.300 -0.082 0.000 1.116 272 D CA 0.415 54.398 54.000 -0.029 0.000 1.023 272 D CB -0.251 40.582 40.800 0.056 0.000 1.100 272 D HN 0.701 nan 8.370 nan 0.000 0.487 273 K N 0.034 120.297 120.400 -0.228 0.000 2.103 273 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 273 K C 1.638 178.104 176.600 -0.224 0.000 1.048 273 K CA 0.954 57.048 56.287 -0.321 0.000 0.930 273 K CB -0.366 31.783 32.500 -0.585 0.000 0.716 273 K HN 0.336 nan 8.250 nan 0.000 0.444 274 W N 1.441 122.744 121.300 0.005 0.000 2.409 274 W HA 0.065 4.725 4.660 -0.000 0.000 0.299 274 W C 2.735 179.254 176.519 0.001 0.000 1.203 274 W CA 0.217 57.565 57.345 0.006 0.000 1.298 274 W CB -0.038 29.418 29.460 -0.006 0.000 1.127 274 W HN 0.068 nan 8.180 nan 0.000 0.528 275 R N 0.955 121.548 120.500 0.155 0.000 2.075 275 R HA -0.140 4.198 4.340 -0.003 0.000 0.232 275 R C 2.267 178.630 176.300 0.105 0.000 1.126 275 R CA 1.674 57.788 56.100 0.023 0.000 0.963 275 R CB -0.551 29.566 30.300 -0.307 0.000 0.858 275 R HN 0.124 nan 8.270 nan 0.000 0.435 276 A N 1.081 123.944 122.820 0.072 0.000 1.933 276 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 276 A C 2.016 179.724 177.584 0.206 0.000 1.175 276 A CA 1.198 53.317 52.037 0.137 0.000 0.628 276 A CB -0.553 18.500 19.000 0.088 0.000 0.814 276 A HN 0.389 nan 8.150 nan 0.000 0.444 277 L N 0.122 121.470 121.223 0.208 0.000 2.083 277 L HA -0.012 4.326 4.340 -0.003 0.000 0.209 277 L C 2.343 179.341 176.870 0.213 0.000 1.083 277 L CA 2.193 57.183 54.840 0.250 0.000 0.752 277 L CB -0.994 41.270 42.059 0.342 0.000 0.899 277 L HN 0.292 nan 8.230 nan 0.000 0.433 278 G N -1.768 107.154 108.800 0.204 0.000 2.418 278 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 278 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 278 G C 1.352 176.304 174.900 0.086 0.000 1.158 278 G CA 0.964 46.135 45.100 0.117 0.000 0.771 278 G HN 0.453 nan 8.290 nan 0.000 0.545 279 Y N 1.203 121.526 120.300 0.039 0.000 2.220 279 Y HA 0.122 4.671 4.550 -0.001 0.000 0.291 279 Y C 3.119 179.035 175.900 0.027 0.000 1.129 279 Y CA 0.666 58.792 58.100 0.043 0.000 1.161 279 Y CB -0.404 38.111 38.460 0.090 0.000 0.997 279 Y HN 0.256 nan 8.280 nan 0.000 0.522 280 A N 0.293 123.234 122.820 0.201 0.000 1.883 280 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 280 A C 2.193 179.741 177.584 -0.060 0.000 1.186 280 A CA 2.058 54.143 52.037 0.081 0.000 0.624 280 A CB -0.526 18.559 19.000 0.141 0.000 0.822 280 A HN 0.411 nan 8.150 nan 0.000 0.444 281 K N -0.512 119.865 120.400 -0.039 0.000 2.097 281 K HA -0.001 4.317 4.320 -0.003 0.000 0.205 281 K C 2.302 178.852 176.600 -0.083 0.000 1.050 281 K CA 0.998 57.237 56.287 -0.079 0.000 0.938 281 K CB -0.304 32.184 32.500 -0.019 0.000 0.718 281 K HN 0.441 nan 8.250 nan 0.000 0.442 282 A N 1.431 124.208 122.820 -0.072 0.000 1.933 282 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 282 A C 2.071 179.609 177.584 -0.077 0.000 1.175 282 A CA 1.248 53.227 52.037 -0.097 0.000 0.628 282 A CB -0.522 18.386 19.000 -0.153 0.000 0.814 282 A HN 0.170 nan 8.150 nan 0.000 0.444 283 I N -0.170 120.373 120.570 -0.045 0.000 2.286 283 I HA -0.188 3.981 4.170 -0.003 0.000 0.245 283 I C 1.872 177.950 176.117 -0.064 0.000 1.104 283 I CA 0.862 62.145 61.300 -0.029 0.000 1.397 283 I CB -0.445 37.568 38.000 0.021 0.000 1.072 283 I HN 0.280 nan 8.210 nan 0.000 0.417 284 N N 1.322 119.960 118.700 -0.103 0.000 2.309 284 N HA -0.103 4.635 4.740 -0.003 0.000 0.182 284 N C 1.857 177.266 175.510 -0.167 0.000 1.018 284 N CA 1.429 54.394 53.050 -0.142 0.000 0.876 284 N CB -0.187 38.184 38.487 -0.193 0.000 0.972 284 N HN 0.355 nan 8.380 nan 0.000 0.434 285 A N 1.732 124.464 122.820 -0.147 0.000 1.832 285 A HA -0.029 4.289 4.320 -0.003 0.000 0.214 285 A C 2.389 179.901 177.584 -0.119 0.000 1.200 285 A CA 0.768 52.718 52.037 -0.146 0.000 0.610 285 A CB -0.903 18.024 19.000 -0.121 0.000 0.842 285 A HN 0.146 nan 8.150 nan 0.000 0.444 286 L N -0.239 120.929 121.223 -0.092 0.000 1.978 286 L HA -0.301 4.037 4.340 -0.003 0.000 0.218 286 L C 3.112 179.941 176.870 -0.069 0.000 1.075 286 L CA 2.438 57.236 54.840 -0.071 0.000 0.767 286 L CB -0.899 41.129 42.059 -0.052 0.000 0.890 286 L HN 0.523 nan 8.230 nan 0.000 0.434 287 K N -0.135 120.224 120.400 -0.067 0.000 2.442 287 K HA -0.111 4.207 4.320 -0.003 0.000 0.200 287 K C 1.901 178.453 176.600 -0.081 0.000 1.045 287 K CA 1.869 58.119 56.287 -0.061 0.000 0.937 287 K CB -1.324 31.145 32.500 -0.052 0.000 0.757 287 K HN 0.669 nan 8.250 nan 0.000 0.474 288 S N -1.481 114.153 115.700 -0.110 0.000 2.524 288 S HA 0.540 5.008 4.470 -0.003 0.000 0.215 288 S C 0.684 175.224 174.600 -0.099 0.000 0.986 288 S CA 0.138 58.260 58.200 -0.130 0.000 0.911 288 S CB -0.228 62.850 63.200 -0.203 0.000 0.805 288 S HN 0.892 nan 8.310 nan 0.000 0.501 289 F N 0.587 120.489 119.950 -0.080 0.000 2.408 289 F HA 0.613 5.138 4.527 -0.003 0.000 0.344 289 F C 1.131 176.902 175.800 -0.048 0.000 1.112 289 F CA -0.339 57.623 58.000 -0.063 0.000 1.096 289 F CB -0.836 38.128 39.000 -0.061 0.000 1.129 289 F HN 0.535 nan 8.300 nan 0.000 0.486 290 H N 1.671 120.717 119.070 -0.041 0.000 2.317 290 H HA 0.386 4.940 4.556 -0.003 0.000 0.304 290 H C 1.565 176.878 175.328 -0.025 0.000 1.067 290 H CA 1.404 57.434 56.048 -0.031 0.000 1.352 290 H CB -0.688 29.057 29.762 -0.027 0.000 1.398 290 H HN 1.142 nan 8.280 nan 0.000 0.510 291 K N 2.792 123.177 120.400 -0.025 0.000 2.228 291 K HA 0.397 4.715 4.320 -0.003 0.000 0.284 291 K C -2.501 174.087 176.600 -0.020 0.000 1.088 291 K CA -1.284 54.991 56.287 -0.020 0.000 0.941 291 K CB -1.128 31.361 32.500 -0.019 0.000 1.158 291 K HN 0.555 nan 8.250 nan 0.000 0.438 292 P HA 0.048 nan 4.420 nan 0.000 0.258 292 P C 0.423 177.715 177.300 -0.013 0.000 1.172 292 P CA 0.109 63.201 63.100 -0.014 0.000 0.762 292 P CB 0.258 31.954 31.700 -0.008 0.000 0.764 293 V N 3.446 123.350 119.914 -0.018 0.000 2.953 293 V HA 0.022 4.140 4.120 -0.003 0.000 0.304 293 V C 1.399 177.491 176.094 -0.003 0.000 1.138 293 V CA 1.626 63.916 62.300 -0.017 0.000 1.266 293 V CB -0.239 31.569 31.823 -0.025 0.000 0.923 293 V HN 0.775 nan 8.190 nan 0.000 0.505 294 T N -0.866 113.690 114.554 0.002 0.000 3.168 294 T HA 0.580 4.928 4.350 -0.003 0.000 0.261 294 T C 0.934 175.651 174.700 0.029 0.000 0.931 294 T CA 0.901 63.009 62.100 0.014 0.000 0.949 294 T CB -0.317 68.557 68.868 0.010 0.000 1.229 294 T HN 2.150 nan 8.240 nan 0.000 0.504 295 S N -0.060 115.658 115.700 0.030 0.000 2.593 295 S HA 0.671 5.139 4.470 -0.003 0.000 0.297 295 S C 0.423 175.075 174.600 0.086 0.000 1.112 295 S CA -0.923 57.313 58.200 0.060 0.000 1.043 295 S CB 0.836 64.065 63.200 0.048 0.000 1.054 295 S HN 0.231 nan 8.310 nan 0.000 0.516 296 Y N 1.544 121.837 120.300 -0.012 0.000 2.151 296 Y HA -0.217 4.331 4.550 -0.004 0.000 0.284 296 Y C 2.992 178.881 175.900 -0.017 0.000 1.166 296 Y CA 3.443 61.535 58.100 -0.015 0.000 1.163 296 Y CB -0.735 37.718 38.460 -0.012 0.000 0.974 296 Y HN 0.812 nan 8.280 nan 0.000 0.511 297 Q N 0.156 119.992 119.800 0.059 0.000 2.050 297 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 297 Q C 2.135 178.092 176.000 -0.072 0.000 0.980 297 Q CA 2.425 58.214 55.803 -0.025 0.000 0.840 297 Q CB -1.749 27.006 28.738 0.027 0.000 0.898 297 Q HN 0.720 nan 8.270 nan 0.000 0.424 298 E N 0.146 120.322 120.200 -0.040 0.000 2.396 298 E HA 0.222 4.570 4.350 -0.003 0.000 0.200 298 E C 2.063 178.615 176.600 -0.080 0.000 1.023 298 E CA 1.781 58.152 56.400 -0.047 0.000 0.857 298 E CB -0.780 28.906 29.700 -0.024 0.000 0.775 298 E HN 0.968 nan 8.360 nan 0.000 0.525 299 A N -0.326 122.417 122.820 -0.129 0.000 1.922 299 A HA 0.098 4.416 4.320 -0.003 0.000 0.216 299 A C 2.559 180.020 177.584 -0.205 0.000 1.370 299 A CA 0.952 52.888 52.037 -0.170 0.000 0.627 299 A CB -0.796 18.074 19.000 -0.217 0.000 1.060 299 A HN 0.605 nan 8.150 nan 0.000 0.487 300 C N 1.015 120.129 119.300 -0.310 0.000 2.385 300 C HA -0.188 4.270 4.460 -0.003 0.000 0.275 300 C C 3.373 178.270 174.990 -0.156 0.000 1.199 300 C CA 1.727 60.588 59.018 -0.261 0.000 1.782 300 C CB -1.526 26.028 27.740 -0.310 0.000 2.068 300 C HN 0.792 nan 8.230 nan 0.000 0.471 301 S N 1.754 117.376 115.700 -0.129 0.000 2.368 301 S HA -0.191 4.277 4.470 -0.003 0.000 0.226 301 S C 1.192 175.744 174.600 -0.081 0.000 1.044 301 S CA 1.632 59.780 58.200 -0.086 0.000 1.062 301 S CB -1.552 61.607 63.200 -0.069 0.000 0.931 301 S HN 0.956 nan 8.310 nan 0.000 0.440 302 I N 3.712 124.229 120.570 -0.088 0.000 2.775 302 I HA 0.419 4.587 4.170 -0.003 0.000 0.290 302 I C -1.788 174.278 176.117 -0.084 0.000 1.203 302 I CA -1.922 59.328 61.300 -0.083 0.000 1.433 302 I CB -0.847 37.100 38.000 -0.088 0.000 1.354 302 I HN 0.338 nan 8.210 nan 0.000 0.579 303 P HA 0.459 nan 4.420 nan 0.000 0.281 303 P C 0.558 177.815 177.300 -0.073 0.000 1.286 303 P CA 1.129 64.190 63.100 -0.066 0.000 0.772 303 P CB 0.882 32.551 31.700 -0.050 0.000 0.862 304 G N 3.084 111.840 108.800 -0.074 0.000 2.205 304 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.180 304 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.180 304 G C -0.219 174.620 174.900 -0.102 0.000 1.004 304 G CA -0.478 44.575 45.100 -0.078 0.000 0.670 304 G HN 0.491 nan 8.290 nan 0.000 0.496 305 I N 1.335 121.839 120.570 -0.110 0.000 2.468 305 I HA 0.604 4.772 4.170 -0.003 0.000 0.284 305 I C 0.805 176.838 176.117 -0.140 0.000 1.038 305 I CA -0.476 60.744 61.300 -0.134 0.000 1.083 305 I CB 1.626 39.543 38.000 -0.139 0.000 1.223 305 I HN 0.147 nan 8.210 nan 0.000 0.443 306 G N 2.968 111.688 108.800 -0.133 0.000 2.828 306 G HA2 0.527 4.485 3.960 -0.003 0.000 0.244 306 G HA3 0.527 4.485 3.960 -0.003 0.000 0.244 306 G C 0.835 175.661 174.900 -0.124 0.000 1.365 306 G CA 0.307 45.336 45.100 -0.118 0.000 1.041 306 G HN 0.536 nan 8.290 nan 0.000 0.560 307 K N -0.385 119.978 120.400 -0.062 0.000 1.991 307 K HA -0.121 4.197 4.320 -0.003 0.000 0.212 307 K C 2.391 179.024 176.600 0.055 0.000 1.049 307 K CA 2.063 58.371 56.287 0.035 0.000 0.932 307 K CB -0.970 31.587 32.500 0.094 0.000 0.717 307 K HN 0.397 nan 8.250 nan 0.000 0.441 308 R N -0.552 119.957 120.500 0.016 0.000 2.113 308 R HA -0.113 4.225 4.340 -0.003 0.000 0.244 308 R C 2.358 178.645 176.300 -0.021 0.000 1.142 308 R CA 1.926 58.032 56.100 0.009 0.000 0.953 308 R CB -0.851 29.441 30.300 -0.012 0.000 0.860 308 R HN 0.567 nan 8.270 nan 0.000 0.438 309 M N 0.497 120.044 119.600 -0.089 0.000 2.200 309 M HA 0.062 4.540 4.480 -0.003 0.000 0.265 309 M C 2.077 178.331 176.300 -0.076 0.000 1.066 309 M CA 1.514 56.731 55.300 -0.139 0.000 1.127 309 M CB -0.416 32.058 32.600 -0.210 0.000 1.379 309 M HN 0.161 nan 8.290 nan 0.000 0.420 310 A N -0.269 122.506 122.820 -0.076 0.000 1.902 310 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 310 A C 2.002 179.661 177.584 0.125 0.000 1.181 310 A CA 1.997 53.993 52.037 -0.068 0.000 0.623 310 A CB -0.883 17.894 19.000 -0.371 0.000 0.818 310 A HN 0.642 nan 8.150 nan 0.000 0.443 311 E N -0.009 120.312 120.200 0.203 0.000 2.118 311 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 311 E C 2.037 178.694 176.600 0.094 0.000 0.992 311 E CA 1.540 58.049 56.400 0.181 0.000 0.804 311 E CB -0.166 29.612 29.700 0.130 0.000 0.741 311 E HN 0.640 nan 8.360 nan 0.000 0.458 312 K N 0.357 120.794 120.400 0.061 0.000 2.031 312 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 312 K C 2.548 179.170 176.600 0.038 0.000 1.049 312 K CA 1.380 57.694 56.287 0.046 0.000 0.939 312 K CB -0.555 31.971 32.500 0.042 0.000 0.717 312 K HN 0.152 nan 8.250 nan 0.000 0.438 313 I N 1.781 122.367 120.570 0.026 0.000 2.335 313 I HA -0.204 3.964 4.170 -0.003 0.000 0.251 313 I C 2.914 179.053 176.117 0.038 0.000 1.129 313 I CA 2.287 63.599 61.300 0.020 0.000 1.402 313 I CB -1.933 36.065 38.000 -0.003 0.000 1.069 313 I HN 0.236 nan 8.210 nan 0.000 0.424 314 I N 0.133 120.741 120.570 0.062 0.000 2.142 314 I HA -0.237 3.931 4.170 -0.003 0.000 0.240 314 I C 2.457 178.601 176.117 0.045 0.000 1.078 314 I CA 2.612 63.952 61.300 0.067 0.000 1.343 314 I CB -1.494 36.563 38.000 0.096 0.000 1.046 314 I HN 0.670 nan 8.210 nan 0.000 0.405 315 E N 0.811 121.035 120.200 0.041 0.000 2.171 315 E HA -0.219 4.129 4.350 -0.003 0.000 0.197 315 E C 2.178 178.797 176.600 0.033 0.000 0.997 315 E CA 2.033 58.452 56.400 0.032 0.000 0.810 315 E CB -0.435 29.279 29.700 0.024 0.000 0.738 315 E HN 0.757 nan 8.360 nan 0.000 0.467 316 I N 0.136 120.725 120.570 0.032 0.000 2.676 316 I HA -0.040 4.128 4.170 -0.003 0.000 0.259 316 I C 2.173 178.313 176.117 0.038 0.000 1.194 316 I CA 1.116 62.438 61.300 0.036 0.000 1.473 316 I CB -0.686 37.332 38.000 0.031 0.000 1.096 316 I HN 0.156 nan 8.210 nan 0.000 0.443 317 L N -1.126 120.118 121.223 0.034 0.000 2.286 317 L HA 0.045 4.383 4.340 -0.003 0.000 0.203 317 L C 2.475 179.363 176.870 0.030 0.000 1.068 317 L CA 0.939 55.797 54.840 0.031 0.000 0.811 317 L CB -0.424 41.653 42.059 0.028 0.000 0.989 317 L HN 0.449 nan 8.230 nan 0.000 0.467 318 E N -0.459 119.760 120.200 0.031 0.000 2.435 318 E HA -0.006 4.342 4.350 -0.003 0.000 0.195 318 E C 1.544 178.163 176.600 0.031 0.000 1.029 318 E CA 0.655 57.071 56.400 0.027 0.000 0.865 318 E CB 0.344 30.058 29.700 0.022 0.000 0.833 318 E HN 0.287 nan 8.360 nan 0.000 0.510 319 S N -1.263 114.462 115.700 0.042 0.000 2.619 319 S HA 0.209 4.677 4.470 -0.003 0.000 0.238 319 S C 1.338 175.983 174.600 0.075 0.000 1.068 319 S CA 0.237 58.471 58.200 0.056 0.000 0.926 319 S CB 1.442 64.680 63.200 0.064 0.000 0.864 319 S HN 0.383 nan 8.310 nan 0.000 0.493 320 G N 1.648 110.491 108.800 0.072 0.000 2.155 320 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.257 320 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.257 320 G C -0.112 174.879 174.900 0.152 0.000 0.983 320 G CA 0.753 45.903 45.100 0.083 0.000 0.676 320 G HN 0.722 nan 8.290 nan 0.000 0.528 321 H N -1.749 117.332 119.070 0.017 0.000 3.137 321 H HA 0.540 5.095 4.556 -0.003 0.000 0.336 321 H C -1.063 174.280 175.328 0.025 0.000 1.055 321 H CA -0.845 55.213 56.048 0.017 0.000 1.349 321 H CB 0.937 30.704 29.762 0.008 0.000 1.939 321 H HN 0.401 nan 8.280 nan 0.000 0.487 322 L N 5.352 126.322 121.223 -0.423 0.000 2.278 322 L HA 0.488 4.826 4.340 -0.003 0.000 0.287 322 L C 1.570 178.161 176.870 -0.465 0.000 1.072 322 L CA 0.805 55.463 54.840 -0.305 0.000 0.819 322 L CB 0.344 42.319 42.059 -0.140 0.000 1.176 322 L HN 0.929 nan 8.230 nan 0.000 0.435 323 R N 4.241 124.611 120.500 -0.218 0.000 2.097 323 R HA -0.208 4.130 4.340 -0.003 0.000 0.236 323 R C 1.987 178.260 176.300 -0.046 0.000 1.135 323 R CA 2.338 58.375 56.100 -0.104 0.000 0.934 323 R CB -1.375 28.939 30.300 0.024 0.000 0.846 323 R HN 0.823 nan 8.270 nan 0.000 0.431 324 K N 0.233 120.647 120.400 0.022 0.000 2.228 324 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 324 K C 2.081 178.682 176.600 0.003 0.000 1.045 324 K CA 1.524 57.858 56.287 0.079 0.000 0.931 324 K CB -0.414 32.135 32.500 0.082 0.000 0.727 324 K HN 0.472 nan 8.250 nan 0.000 0.458 325 L N 0.585 121.761 121.223 -0.079 0.000 2.450 325 L HA -0.175 4.163 4.340 -0.003 0.000 0.224 325 L C 1.081 177.910 176.870 -0.068 0.000 1.149 325 L CA 0.809 55.600 54.840 -0.081 0.000 0.816 325 L CB -0.244 41.755 42.059 -0.098 0.000 0.932 325 L HN 0.228 nan 8.230 nan 0.000 0.449 326 D N -1.877 118.455 120.400 -0.113 0.000 2.350 326 D HA -0.007 4.631 4.640 -0.003 0.000 0.213 326 D C 1.082 177.181 176.300 -0.335 0.000 1.031 326 D CA 0.590 54.472 54.000 -0.198 0.000 0.861 326 D CB 0.290 40.945 40.800 -0.241 0.000 0.926 326 D HN 0.377 nan 8.370 nan 0.000 0.520 327 H N 0.220 119.278 119.070 -0.020 0.000 2.469 327 H HA 0.309 4.862 4.556 -0.004 0.000 0.286 327 H C 0.315 175.610 175.328 -0.054 0.000 1.106 327 H CA -0.174 55.858 56.048 -0.025 0.000 1.055 327 H CB 0.816 30.570 29.762 -0.014 0.000 1.618 327 H HN 0.071 nan 8.280 nan 0.000 0.559 328 I N 1.378 121.944 120.570 -0.006 0.000 2.371 328 I HA -0.007 4.161 4.170 -0.003 0.000 0.290 328 I C 0.956 177.038 176.117 -0.058 0.000 1.028 328 I CA -0.259 60.999 61.300 -0.070 0.000 1.345 328 I CB 1.150 39.080 38.000 -0.116 0.000 1.407 328 I HN 0.060 nan 8.210 nan 0.000 0.501 329 S N 4.916 120.571 115.700 -0.075 0.000 2.573 329 S HA -0.079 4.389 4.470 -0.003 0.000 0.297 329 S C 1.462 176.018 174.600 -0.073 0.000 1.280 329 S CA -0.211 57.948 58.200 -0.068 0.000 1.061 329 S CB 0.340 63.478 63.200 -0.103 0.000 0.812 329 S HN 0.762 nan 8.310 nan 0.000 0.500 330 E N 3.018 123.198 120.200 -0.034 0.000 2.463 330 E HA -0.112 4.236 4.350 -0.003 0.000 0.201 330 E C 1.513 178.100 176.600 -0.021 0.000 1.045 330 E CA 1.178 57.571 56.400 -0.011 0.000 0.872 330 E CB -0.261 29.458 29.700 0.031 0.000 0.797 330 E HN 0.693 nan 8.360 nan 0.000 0.538 331 S N 0.359 115.987 115.700 -0.120 0.000 2.461 331 S HA -0.033 4.435 4.470 -0.003 0.000 0.228 331 S C 2.001 176.430 174.600 -0.284 0.000 1.005 331 S CA 0.454 58.448 58.200 -0.343 0.000 0.942 331 S CB -0.168 62.538 63.200 -0.824 0.000 0.776 331 S HN 0.153 nan 8.310 nan 0.000 0.514 332 V N 3.464 123.262 119.914 -0.193 0.000 2.252 332 V HA -0.111 4.007 4.120 -0.003 0.000 0.249 332 V C -0.281 175.744 176.094 -0.115 0.000 1.056 332 V CA 2.241 64.448 62.300 -0.155 0.000 1.022 332 V CB -1.718 30.021 31.823 -0.140 0.000 0.641 332 V HN 0.383 nan 8.190 nan 0.000 0.445 333 P HA -0.119 nan 4.420 nan 0.000 0.216 333 P C 1.868 179.108 177.300 -0.100 0.000 1.150 333 P CA 1.342 64.404 63.100 -0.064 0.000 0.843 333 P CB -0.057 31.619 31.700 -0.041 0.000 0.787 334 V N -0.884 118.947 119.914 -0.139 0.000 2.453 334 V HA -0.175 3.943 4.120 -0.003 0.000 0.247 334 V C 2.370 178.199 176.094 -0.442 0.000 1.048 334 V CA 1.427 63.533 62.300 -0.322 0.000 1.049 334 V CB -1.093 30.635 31.823 -0.159 0.000 0.672 334 V HN 0.080 nan 8.190 nan 0.000 0.457 335 L N -0.088 121.010 121.223 -0.208 0.000 2.093 335 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 335 L C 2.570 179.449 176.870 0.014 0.000 1.085 335 L CA 1.941 56.740 54.840 -0.070 0.000 0.755 335 L CB -0.485 41.516 42.059 -0.098 0.000 0.904 335 L HN 0.442 nan 8.230 nan 0.000 0.435 336 E N 0.579 120.767 120.200 -0.020 0.000 2.047 336 E HA -0.265 4.083 4.350 -0.003 0.000 0.191 336 E C 2.253 178.925 176.600 0.120 0.000 0.987 336 E CA 1.026 57.451 56.400 0.041 0.000 0.799 336 E CB -0.022 29.686 29.700 0.014 0.000 0.752 336 E HN 0.283 nan 8.360 nan 0.000 0.449 337 L N 0.458 121.725 121.223 0.072 0.000 2.013 337 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 337 L C 2.101 179.219 176.870 0.414 0.000 1.073 337 L CA 1.867 56.817 54.840 0.183 0.000 0.753 337 L CB -0.612 41.442 42.059 -0.009 0.000 0.890 337 L HN 0.253 nan 8.230 nan 0.000 0.432 338 F N -0.532 119.573 119.950 0.259 0.000 2.146 338 F HA -0.197 4.324 4.527 -0.010 0.000 0.298 338 F C 2.608 178.616 175.800 0.346 0.000 1.096 338 F CA 0.692 58.909 58.000 0.362 0.000 1.275 338 F CB -0.581 38.708 39.000 0.481 0.000 1.008 338 F HN 0.320 nan 8.300 nan 0.000 0.480 339 S N -0.420 115.526 115.700 0.410 0.000 2.555 339 S HA -0.098 4.370 4.470 -0.003 0.000 0.230 339 S C 1.175 175.898 174.600 0.205 0.000 0.978 339 S CA 0.613 58.953 58.200 0.233 0.000 0.934 339 S CB -0.485 62.785 63.200 0.117 0.000 0.766 339 S HN 0.264 nan 8.310 nan 0.000 0.533 340 N N 1.184 120.056 118.700 0.287 0.000 2.461 340 N HA 0.284 5.023 4.740 -0.003 0.000 0.188 340 N C -0.101 175.571 175.510 0.270 0.000 1.134 340 N CA 0.147 53.323 53.050 0.209 0.000 0.878 340 N CB -0.157 38.424 38.487 0.157 0.000 0.972 340 N HN 0.536 nan 8.380 nan 0.000 0.456 341 I N 0.554 121.387 120.570 0.438 0.000 2.396 341 I HA 0.030 4.198 4.170 -0.003 0.000 0.289 341 I C 0.239 176.585 176.117 0.381 0.000 1.056 341 I CA -0.708 60.881 61.300 0.482 0.000 1.365 341 I CB 0.540 38.840 38.000 0.500 0.000 1.407 341 I HN 0.076 nan 8.210 nan 0.000 0.509 342 W N 6.993 128.451 121.300 0.263 0.000 2.322 342 W HA 0.303 4.963 4.660 0.000 0.000 0.328 342 W C 1.249 177.866 176.519 0.164 0.000 1.395 342 W CA 1.522 58.989 57.345 0.202 0.000 1.267 342 W CB 0.532 30.151 29.460 0.265 0.000 1.259 342 W HN 0.791 nan 8.180 nan 0.000 0.560 343 G N 2.953 111.669 108.800 -0.140 0.000 2.213 343 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.226 343 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.226 343 G C -0.231 174.641 174.900 -0.047 0.000 0.992 343 G CA -0.210 44.873 45.100 -0.029 0.000 0.632 343 G HN 1.255 nan 8.290 nan 0.000 0.511 344 A N 0.379 123.190 122.820 -0.015 0.000 2.287 344 A HA 0.886 5.204 4.320 -0.003 0.000 0.317 344 A C 0.670 178.199 177.584 -0.091 0.000 1.220 344 A CA 0.844 52.838 52.037 -0.071 0.000 0.835 344 A CB 1.169 20.197 19.000 0.045 0.000 1.180 344 A HN 1.609 nan 8.150 nan 0.000 0.500 345 G N 0.091 108.802 108.800 -0.148 0.000 2.828 345 G HA2 0.448 4.407 3.960 -0.003 0.000 0.244 345 G HA3 0.448 4.407 3.960 -0.003 0.000 0.244 345 G C 1.067 175.909 174.900 -0.096 0.000 1.365 345 G CA 0.499 45.526 45.100 -0.122 0.000 1.041 345 G HN 1.012 nan 8.290 nan 0.000 0.560 346 T N -1.519 112.983 114.554 -0.087 0.000 2.904 346 T HA -0.013 4.336 4.350 -0.003 0.000 0.267 346 T C 1.974 176.627 174.700 -0.079 0.000 1.059 346 T CA 1.121 63.185 62.100 -0.060 0.000 1.137 346 T CB -0.066 68.764 68.868 -0.064 0.000 0.879 346 T HN 0.234 nan 8.240 nan 0.000 0.467 347 K N 1.314 121.648 120.400 -0.111 0.000 2.032 347 K HA -0.057 4.261 4.320 -0.003 0.000 0.209 347 K C 2.536 179.028 176.600 -0.180 0.000 1.048 347 K CA 1.807 58.021 56.287 -0.121 0.000 0.927 347 K CB -1.277 31.150 32.500 -0.121 0.000 0.712 347 K HN 0.453 nan 8.250 nan 0.000 0.441 348 T N 1.471 115.853 114.554 -0.286 0.000 2.746 348 T HA -0.100 4.249 4.350 -0.003 0.000 0.267 348 T C 1.993 176.349 174.700 -0.572 0.000 1.039 348 T CA 1.458 63.212 62.100 -0.577 0.000 1.142 348 T CB -0.245 68.156 68.868 -0.778 0.000 0.866 348 T HN 0.343 nan 8.240 nan 0.000 0.444 349 A N 1.535 124.240 122.820 -0.191 0.000 1.902 349 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 349 A C 2.285 180.059 177.584 0.318 0.000 1.181 349 A CA 1.571 53.754 52.037 0.244 0.000 0.623 349 A CB -0.658 18.515 19.000 0.288 0.000 0.818 349 A HN 0.562 nan 8.150 nan 0.000 0.443 350 Q N -1.329 118.541 119.800 0.117 0.000 2.119 350 Q HA -0.127 4.211 4.340 -0.003 0.000 0.201 350 Q C 2.178 178.271 176.000 0.154 0.000 0.972 350 Q CA 1.516 57.392 55.803 0.122 0.000 0.847 350 Q CB -0.270 28.481 28.738 0.022 0.000 0.903 350 Q HN 0.817 nan 8.270 nan 0.000 0.433 351 M N -0.343 119.285 119.600 0.045 0.000 2.099 351 M HA -0.163 4.315 4.480 -0.003 0.000 0.262 351 M C 1.267 177.662 176.300 0.158 0.000 1.067 351 M CA 1.455 56.772 55.300 0.028 0.000 1.124 351 M CB -0.032 32.507 32.600 -0.101 0.000 1.353 351 M HN 0.268 nan 8.290 nan 0.000 0.410 352 W N -0.064 121.301 121.300 0.107 0.000 2.342 352 W HA -0.224 4.436 4.660 0.000 0.000 0.297 352 W C 2.324 178.919 176.519 0.126 0.000 1.213 352 W CA 1.145 58.551 57.345 0.103 0.000 1.251 352 W CB -1.589 27.923 29.460 0.088 0.000 1.136 352 W HN 0.392 nan 8.180 nan 0.000 0.526 353 Y N 1.425 121.999 120.300 0.455 0.000 2.145 353 Y HA -0.316 4.224 4.550 -0.016 0.000 0.286 353 Y C 2.779 178.741 175.900 0.103 0.000 1.145 353 Y CA 2.653 60.946 58.100 0.321 0.000 1.148 353 Y CB -0.690 37.915 38.460 0.242 0.000 0.981 353 Y HN -0.094 nan 8.280 nan 0.000 0.507 354 Q N 0.648 120.592 119.800 0.239 0.000 2.181 354 Q HA -0.219 4.119 4.340 -0.003 0.000 0.205 354 Q C 1.798 177.752 176.000 -0.076 0.000 0.980 354 Q CA 1.921 57.780 55.803 0.093 0.000 0.862 354 Q CB -0.322 28.466 28.738 0.083 0.000 0.905 354 Q HN 0.614 nan 8.270 nan 0.000 0.429 355 Q N -1.637 118.047 119.800 -0.192 0.000 2.482 355 Q HA 0.110 4.448 4.340 -0.003 0.000 0.209 355 Q C 0.653 176.315 176.000 -0.564 0.000 0.961 355 Q CA 0.545 56.086 55.803 -0.437 0.000 0.945 355 Q CB 0.241 28.534 28.738 -0.742 0.000 1.012 355 Q HN 0.604 nan 8.270 nan 0.000 0.515 356 G N 0.298 108.860 108.800 -0.396 0.000 2.176 356 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.232 356 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.232 356 G C -0.003 174.834 174.900 -0.105 0.000 0.986 356 G CA -0.540 44.395 45.100 -0.276 0.000 0.643 356 G HN 0.343 nan 8.290 nan 0.000 0.522 357 F N 0.712 120.656 119.950 -0.011 0.000 2.484 357 F HA 0.502 5.037 4.527 0.014 0.000 0.360 357 F C 1.745 177.685 175.800 0.232 0.000 1.101 357 F CA -0.621 57.420 58.000 0.069 0.000 1.251 357 F CB 0.669 39.641 39.000 -0.046 0.000 1.132 357 F HN -0.110 nan 8.300 nan 0.000 0.570 358 R N 0.702 121.445 120.500 0.405 0.000 2.544 358 R HA 0.130 4.468 4.340 -0.003 0.000 0.303 358 R C -0.323 176.077 176.300 0.166 0.000 0.939 358 R CA 0.208 56.424 56.100 0.194 0.000 1.102 358 R CB 0.732 31.053 30.300 0.035 0.000 1.440 358 R HN 0.668 nan 8.270 nan 0.000 0.532 359 S N -1.316 114.545 115.700 0.268 0.000 2.671 359 S HA 0.414 4.882 4.470 -0.003 0.000 0.277 359 S C 0.772 175.448 174.600 0.126 0.000 1.165 359 S CA -0.821 57.470 58.200 0.151 0.000 0.822 359 S CB 1.268 64.481 63.200 0.022 0.000 1.150 359 S HN -0.026 nan 8.310 nan 0.000 0.479 360 L N 0.486 121.702 121.223 -0.012 0.000 2.291 360 L HA 0.049 4.388 4.340 -0.003 0.000 0.214 360 L C 2.668 179.397 176.870 -0.235 0.000 1.120 360 L CA 1.384 56.119 54.840 -0.174 0.000 0.799 360 L CB -0.503 41.383 42.059 -0.287 0.000 0.925 360 L HN 0.853 nan 8.230 nan 0.000 0.446 361 E N 0.880 120.976 120.200 -0.174 0.000 2.072 361 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 361 E C 1.619 178.067 176.600 -0.253 0.000 0.985 361 E CA 1.552 57.843 56.400 -0.181 0.000 0.801 361 E CB -0.052 29.576 29.700 -0.121 0.000 0.750 361 E HN 0.310 nan 8.360 nan 0.000 0.452 362 D N 0.178 120.421 120.400 -0.262 0.000 2.104 362 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 362 D C 1.920 177.735 176.300 -0.809 0.000 0.994 362 D CA 1.118 54.865 54.000 -0.422 0.000 0.830 362 D CB -0.173 40.468 40.800 -0.265 0.000 0.959 362 D HN 0.240 nan 8.370 nan 0.000 0.452 363 I N 0.759 120.842 120.570 -0.812 0.000 2.142 363 I HA -0.203 3.965 4.170 -0.003 0.000 0.240 363 I C 2.500 178.201 176.117 -0.694 0.000 1.078 363 I CA 0.923 61.601 61.300 -1.036 0.000 1.343 363 I CB -1.032 36.364 38.000 -1.007 0.000 1.046 363 I HN 0.067 nan 8.210 nan 0.000 0.405 364 R N 1.208 121.426 120.500 -0.471 0.000 2.096 364 R HA -0.204 4.134 4.340 -0.003 0.000 0.240 364 R C 2.429 178.554 176.300 -0.291 0.000 1.139 364 R CA 2.560 58.466 56.100 -0.323 0.000 0.952 364 R CB -0.071 30.083 30.300 -0.244 0.000 0.854 364 R HN 0.527 nan 8.270 nan 0.000 0.436 365 S N -1.329 114.186 115.700 -0.308 0.000 2.486 365 S HA 0.015 4.483 4.470 -0.003 0.000 0.220 365 S C 1.536 175.982 174.600 -0.257 0.000 1.011 365 S CA 0.157 58.214 58.200 -0.239 0.000 0.921 365 S CB 0.410 63.498 63.200 -0.187 0.000 0.785 365 S HN 0.468 nan 8.310 nan 0.000 0.517 366 Q N 0.261 119.810 119.800 -0.419 0.000 2.322 366 Q HA 0.499 4.837 4.340 -0.003 0.000 0.250 366 Q C 0.451 176.242 176.000 -0.349 0.000 0.853 366 Q CA 0.232 55.818 55.803 -0.361 0.000 0.951 366 Q CB 0.792 29.325 28.738 -0.343 0.000 1.114 366 Q HN 0.589 nan 8.270 nan 0.000 0.523 367 A N 1.640 124.087 122.820 -0.621 0.000 2.316 367 A HA 0.454 4.772 4.320 -0.003 0.000 0.284 367 A C 0.145 177.669 177.584 -0.101 0.000 1.115 367 A CA -0.472 51.358 52.037 -0.346 0.000 0.812 367 A CB 0.566 19.037 19.000 -0.882 0.000 1.064 367 A HN 0.205 nan 8.150 nan 0.000 0.489 368 S N 2.052 117.819 115.700 0.113 0.000 2.465 368 S HA 0.610 5.078 4.470 -0.003 0.000 0.279 368 S C -0.398 174.310 174.600 0.181 0.000 1.201 368 S CA -0.515 57.750 58.200 0.109 0.000 1.053 368 S CB 0.083 63.357 63.200 0.123 0.000 0.953 368 S HN 0.513 nan 8.310 nan 0.000 0.488 369 L N 3.287 124.579 121.223 0.115 0.000 2.331 369 L HA 0.525 4.863 4.340 -0.003 0.000 0.275 369 L C 1.036 177.982 176.870 0.128 0.000 1.022 369 L CA -0.893 54.044 54.840 0.162 0.000 0.812 369 L CB 1.932 44.047 42.059 0.095 0.000 1.257 369 L HN 0.871 nan 8.230 nan 0.000 0.435 370 T N -2.564 112.078 114.554 0.145 0.000 2.788 370 T HA 0.092 4.440 4.350 -0.003 0.000 0.287 370 T C 1.132 175.896 174.700 0.108 0.000 1.007 370 T CA -0.458 61.708 62.100 0.109 0.000 1.005 370 T CB 1.010 69.942 68.868 0.106 0.000 1.012 370 T HN 0.614 nan 8.240 nan 0.000 0.530 371 T N 0.827 115.434 114.554 0.089 0.000 2.759 371 T HA -0.145 4.203 4.350 -0.003 0.000 0.269 371 T C 2.130 176.895 174.700 0.108 0.000 1.042 371 T CA 1.712 63.860 62.100 0.079 0.000 1.140 371 T CB -0.329 68.575 68.868 0.061 0.000 0.864 371 T HN 0.650 nan 8.240 nan 0.000 0.455 372 Q N 0.712 120.604 119.800 0.153 0.000 2.046 372 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 372 Q C 2.590 178.764 176.000 0.289 0.000 0.975 372 Q CA 1.272 57.215 55.803 0.233 0.000 0.836 372 Q CB -0.214 28.751 28.738 0.379 0.000 0.896 372 Q HN 0.599 nan 8.270 nan 0.000 0.428 373 Q N 0.286 120.247 119.800 0.269 0.000 2.124 373 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 373 Q C 2.111 178.233 176.000 0.202 0.000 0.977 373 Q CA 1.340 57.314 55.803 0.284 0.000 0.850 373 Q CB -0.227 28.688 28.738 0.296 0.000 0.901 373 Q HN 0.388 nan 8.270 nan 0.000 0.429 374 A N 0.686 123.585 122.820 0.131 0.000 1.933 374 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 374 A C 2.007 179.612 177.584 0.034 0.000 1.175 374 A CA 1.151 53.220 52.037 0.054 0.000 0.628 374 A CB -0.528 18.488 19.000 0.028 0.000 0.814 374 A HN 0.321 nan 8.150 nan 0.000 0.444 375 I N -0.612 120.006 120.570 0.081 0.000 2.286 375 I HA -0.136 4.033 4.170 -0.003 0.000 0.245 375 I C 2.690 178.875 176.117 0.113 0.000 1.104 375 I CA 0.952 62.299 61.300 0.079 0.000 1.397 375 I CB -0.564 37.509 38.000 0.121 0.000 1.072 375 I HN 0.392 nan 8.210 nan 0.000 0.417 376 G N 1.118 110.061 108.800 0.239 0.000 2.418 376 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.217 376 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.217 376 G C 1.640 176.647 174.900 0.178 0.000 1.158 376 G CA 0.606 45.909 45.100 0.338 0.000 0.771 376 G HN 0.243 nan 8.290 nan 0.000 0.545 377 L N 0.784 122.090 121.223 0.139 0.000 2.056 377 L HA 0.146 4.484 4.340 -0.003 0.000 0.207 377 L C 2.651 179.488 176.870 -0.055 0.000 1.078 377 L CA 2.357 57.248 54.840 0.084 0.000 0.749 377 L CB -0.592 41.465 42.059 -0.003 0.000 0.901 377 L HN 0.266 nan 8.230 nan 0.000 0.433 378 K N -1.369 118.923 120.400 -0.180 0.000 2.113 378 K HA -0.210 4.108 4.320 -0.003 0.000 0.208 378 K C 0.868 177.136 176.600 -0.553 0.000 1.047 378 K CA 1.670 57.727 56.287 -0.383 0.000 0.928 378 K CB -0.158 32.034 32.500 -0.514 0.000 0.716 378 K HN 0.527 nan 8.250 nan 0.000 0.446 379 H N -0.918 117.911 119.070 -0.401 0.000 2.488 379 H HA -0.001 4.553 4.556 -0.004 0.000 0.294 379 H C 0.443 175.461 175.328 -0.516 0.000 1.088 379 H CA -0.209 55.452 56.048 -0.646 0.000 1.086 379 H CB 0.013 28.936 29.762 -1.397 0.000 1.569 379 H HN 0.280 nan 8.280 nan 0.000 0.548 380 Y N 1.977 122.145 120.300 -0.219 0.000 2.069 380 Y HA -0.359 4.189 4.550 -0.004 0.000 0.278 380 Y C 2.367 178.271 175.900 0.008 0.000 1.175 380 Y CA 2.139 60.207 58.100 -0.053 0.000 1.134 380 Y CB 0.016 38.468 38.460 -0.014 0.000 0.965 380 Y HN 0.093 nan 8.280 nan 0.000 0.498 381 S N -0.020 115.751 115.700 0.118 0.000 2.355 381 S HA -0.183 4.285 4.470 -0.003 0.000 0.222 381 S C 1.582 176.208 174.600 0.043 0.000 1.031 381 S CA 1.207 59.451 58.200 0.073 0.000 0.993 381 S CB -0.435 62.831 63.200 0.110 0.000 0.859 381 S HN 0.544 nan 8.310 nan 0.000 0.453 382 D N 1.101 121.527 120.400 0.043 0.000 2.116 382 D HA -0.104 4.534 4.640 -0.003 0.000 0.193 382 D C 1.416 177.871 176.300 0.258 0.000 0.998 382 D CA 1.059 55.130 54.000 0.120 0.000 0.836 382 D CB -0.344 40.525 40.800 0.115 0.000 0.951 382 D HN 0.321 nan 8.370 nan 0.000 0.449 383 F N 0.293 120.254 119.950 0.019 0.000 2.546 383 F HA 0.048 4.572 4.527 -0.005 0.000 0.298 383 F C 2.200 177.984 175.800 -0.027 0.000 1.120 383 F CA 0.149 58.148 58.000 -0.002 0.000 1.456 383 F CB -0.705 38.314 39.000 0.032 0.000 1.088 383 F HN -0.013 nan 8.300 nan 0.000 0.572 384 L N -1.077 120.212 121.223 0.110 0.000 2.585 384 L HA 0.100 4.438 4.340 -0.003 0.000 0.226 384 L C 0.696 177.596 176.870 0.051 0.000 1.113 384 L CA 0.207 55.064 54.840 0.028 0.000 0.876 384 L CB 0.010 42.026 42.059 -0.071 0.000 1.072 384 L HN -0.095 nan 8.230 nan 0.000 0.468 385 E N 0.960 121.207 120.200 0.077 0.000 2.266 385 E HA 0.330 4.678 4.350 -0.003 0.000 0.277 385 E C -0.408 176.231 176.600 0.065 0.000 1.018 385 E CA -0.469 55.971 56.400 0.067 0.000 0.840 385 E CB 1.382 31.127 29.700 0.074 0.000 1.082 385 E HN 0.144 nan 8.360 nan 0.000 0.395 386 R N 2.159 122.690 120.500 0.051 0.000 2.474 386 R HA 0.389 4.727 4.340 -0.003 0.000 0.295 386 R C 0.206 176.533 176.300 0.046 0.000 0.980 386 R CA -0.518 55.609 56.100 0.044 0.000 0.934 386 R CB 1.203 31.526 30.300 0.038 0.000 1.101 386 R HN 0.498 nan 8.270 nan 0.000 0.469 387 M N 1.986 121.613 119.600 0.045 0.000 2.444 387 M HA 0.546 5.024 4.480 -0.003 0.000 0.319 387 M C -2.400 173.931 176.300 0.052 0.000 1.183 387 M CA -2.094 53.234 55.300 0.047 0.000 1.032 387 M CB 1.575 34.203 32.600 0.045 0.000 1.569 387 M HN 0.237 nan 8.290 nan 0.000 0.468 388 P HA 0.103 nan 4.420 nan 0.000 0.275 388 P C -0.213 177.134 177.300 0.078 0.000 1.227 388 P CA -0.152 62.980 63.100 0.054 0.000 0.781 388 P CB 0.617 32.344 31.700 0.045 0.000 0.906 389 R N 2.085 122.642 120.500 0.094 0.000 2.170 389 R HA -0.210 4.128 4.340 -0.003 0.000 0.242 389 R C 1.001 177.417 176.300 0.193 0.000 1.145 389 R CA 1.603 57.807 56.100 0.174 0.000 0.984 389 R CB -0.802 29.574 30.300 0.127 0.000 0.869 389 R HN 0.262 nan 8.270 nan 0.000 0.455 390 E N 1.222 121.492 120.200 0.115 0.000 2.118 390 E HA -0.199 4.149 4.350 -0.003 0.000 0.195 390 E C 1.802 178.451 176.600 0.081 0.000 0.992 390 E CA 1.685 58.143 56.400 0.097 0.000 0.804 390 E CB -0.134 29.603 29.700 0.061 0.000 0.741 390 E HN 0.616 nan 8.360 nan 0.000 0.458 391 E N -0.101 120.141 120.200 0.070 0.000 2.107 391 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 391 E C 1.935 178.558 176.600 0.039 0.000 0.982 391 E CA 0.807 57.239 56.400 0.053 0.000 0.809 391 E CB -0.072 29.658 29.700 0.050 0.000 0.756 391 E HN 0.252 nan 8.360 nan 0.000 0.459 392 A N 0.322 123.166 122.820 0.040 0.000 1.940 392 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 392 A C 2.330 179.812 177.584 -0.171 0.000 1.176 392 A CA 1.982 53.988 52.037 -0.053 0.000 0.631 392 A CB -0.910 18.081 19.000 -0.016 0.000 0.814 392 A HN 0.307 nan 8.150 nan 0.000 0.446 393 T N 0.085 114.597 114.554 -0.069 0.000 2.674 393 T HA -0.159 4.189 4.350 -0.003 0.000 0.265 393 T C 1.748 176.415 174.700 -0.056 0.000 1.039 393 T CA 1.667 63.725 62.100 -0.069 0.000 1.150 393 T CB -0.324 68.598 68.868 0.091 0.000 0.864 393 T HN 0.667 nan 8.240 nan 0.000 0.427 394 E N 0.442 120.635 120.200 -0.011 0.000 2.118 394 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 394 E C 2.164 178.751 176.600 -0.023 0.000 0.992 394 E CA 0.930 57.323 56.400 -0.012 0.000 0.804 394 E CB -0.289 29.422 29.700 0.017 0.000 0.741 394 E HN 0.502 nan 8.360 nan 0.000 0.458 395 I N 0.997 121.578 120.570 0.020 0.000 2.286 395 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 395 I C 2.707 178.830 176.117 0.009 0.000 1.104 395 I CA 0.792 62.158 61.300 0.109 0.000 1.397 395 I CB -0.166 37.937 38.000 0.171 0.000 1.072 395 I HN 0.061 nan 8.210 nan 0.000 0.417 396 E N 0.933 121.086 120.200 -0.077 0.000 2.110 396 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 396 E C 2.040 178.588 176.600 -0.086 0.000 0.988 396 E CA 1.373 57.711 56.400 -0.103 0.000 0.804 396 E CB 0.013 29.578 29.700 -0.225 0.000 0.745 396 E HN 0.447 nan 8.360 nan 0.000 0.458 397 Q N -0.243 119.502 119.800 -0.092 0.000 2.123 397 Q HA -0.053 4.285 4.340 -0.003 0.000 0.199 397 Q C 2.152 178.071 176.000 -0.135 0.000 0.966 397 Q CA 1.543 57.292 55.803 -0.090 0.000 0.845 397 Q CB -0.366 28.330 28.738 -0.069 0.000 0.907 397 Q HN 0.291 nan 8.270 nan 0.000 0.439 398 T N 0.706 115.134 114.554 -0.209 0.000 2.821 398 T HA -0.057 4.291 4.350 -0.003 0.000 0.267 398 T C 2.071 176.576 174.700 -0.324 0.000 1.046 398 T CA 1.057 62.931 62.100 -0.378 0.000 1.139 398 T CB -0.037 68.343 68.868 -0.814 0.000 0.871 398 T HN 0.026 nan 8.240 nan 0.000 0.454 399 V N 1.344 121.140 119.914 -0.198 0.000 2.346 399 V HA -0.134 3.984 4.120 -0.003 0.000 0.244 399 V C 2.624 178.680 176.094 -0.063 0.000 1.037 399 V CA 1.514 63.768 62.300 -0.076 0.000 1.029 399 V CB -0.650 31.192 31.823 0.032 0.000 0.663 399 V HN 0.444 nan 8.190 nan 0.000 0.454 400 Q N 0.777 120.534 119.800 -0.071 0.000 2.124 400 Q HA -0.257 4.081 4.340 -0.003 0.000 0.202 400 Q C 2.381 178.326 176.000 -0.092 0.000 0.977 400 Q CA 2.525 58.284 55.803 -0.074 0.000 0.850 400 Q CB -0.171 28.529 28.738 -0.063 0.000 0.901 400 Q HN 0.680 nan 8.270 nan 0.000 0.429 401 K N 0.121 120.464 120.400 -0.095 0.000 2.097 401 K HA 0.038 4.356 4.320 -0.003 0.000 0.205 401 K C 1.944 178.504 176.600 -0.067 0.000 1.050 401 K CA 1.290 57.525 56.287 -0.087 0.000 0.938 401 K CB -1.028 31.416 32.500 -0.092 0.000 0.718 401 K HN 0.473 nan 8.250 nan 0.000 0.442 402 A N 0.803 123.590 122.820 -0.055 0.000 1.968 402 A HA 0.355 4.673 4.320 -0.003 0.000 0.217 402 A C 2.726 180.372 177.584 0.104 0.000 1.169 402 A CA 1.783 53.838 52.037 0.029 0.000 0.638 402 A CB -0.559 18.454 19.000 0.021 0.000 0.812 402 A HN 0.771 nan 8.150 nan 0.000 0.446 403 A N -0.596 122.204 122.820 -0.034 0.000 1.855 403 A HA -0.114 4.204 4.320 -0.003 0.000 0.213 403 A C 2.038 179.259 177.584 -0.606 0.000 1.195 403 A CA 1.323 53.209 52.037 -0.252 0.000 0.610 403 A CB -0.533 18.364 19.000 -0.171 0.000 0.837 403 A HN 0.571 nan 8.150 nan 0.000 0.444 404 Q N -0.356 119.246 119.800 -0.329 0.000 2.364 404 Q HA -0.010 4.328 4.340 -0.003 0.000 0.207 404 Q C 2.178 178.030 176.000 -0.248 0.000 0.970 404 Q CA 0.729 56.354 55.803 -0.297 0.000 0.888 404 Q CB -0.344 28.287 28.738 -0.179 0.000 0.951 404 Q HN 0.690 nan 8.270 nan 0.000 0.469 405 A N 1.185 123.903 122.820 -0.171 0.000 1.902 405 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 405 A C 1.548 179.157 177.584 0.042 0.000 1.181 405 A CA 1.319 53.345 52.037 -0.019 0.000 0.623 405 A CB -0.564 18.490 19.000 0.090 0.000 0.818 405 A HN 0.556 nan 8.150 nan 0.000 0.443 406 F N -2.561 117.377 119.950 -0.019 0.000 2.664 406 F HA 0.476 5.001 4.527 -0.003 0.000 0.303 406 F C 0.009 175.806 175.800 -0.005 0.000 1.092 406 F CA -0.549 57.443 58.000 -0.013 0.000 1.305 406 F CB 0.058 39.051 39.000 -0.013 0.000 1.054 406 F HN 0.133 nan 8.300 nan 0.000 0.565 407 N N 0.845 119.343 118.700 -0.336 0.000 3.507 407 N HA 0.064 4.802 4.740 -0.003 0.000 0.212 407 N C 0.482 175.855 175.510 -0.228 0.000 1.340 407 N CA 0.945 53.864 53.050 -0.218 0.000 0.844 407 N CB 0.729 39.095 38.487 -0.203 0.000 1.647 407 N HN 0.190 nan 8.380 nan 0.000 0.694 408 S N 0.695 116.311 115.700 -0.140 0.000 2.500 408 S HA -0.011 4.457 4.470 -0.003 0.000 0.239 408 S C 1.682 176.177 174.600 -0.175 0.000 0.989 408 S CA 1.640 59.756 58.200 -0.141 0.000 0.951 408 S CB -0.091 63.054 63.200 -0.092 0.000 0.759 408 S HN 0.619 nan 8.310 nan 0.000 0.523 409 G N 0.524 109.223 108.800 -0.169 0.000 2.448 409 G HA2 0.231 4.189 3.960 -0.003 0.000 0.218 409 G HA3 0.231 4.189 3.960 -0.003 0.000 0.218 409 G C 0.535 175.006 174.900 -0.714 0.000 1.135 409 G CA -0.222 44.639 45.100 -0.398 0.000 0.784 409 G HN 0.506 nan 8.290 nan 0.000 0.543 410 L N 1.252 122.227 121.223 -0.414 0.000 2.615 410 L HA 0.093 4.431 4.340 -0.003 0.000 0.271 410 L C 0.006 176.714 176.870 -0.270 0.000 1.183 410 L CA -0.568 54.084 54.840 -0.313 0.000 0.933 410 L CB 0.587 42.508 42.059 -0.230 0.000 1.199 410 L HN 0.082 nan 8.230 nan 0.000 0.487 411 L N 5.547 126.619 121.223 -0.252 0.000 2.260 411 L HA 0.332 4.670 4.340 -0.003 0.000 0.289 411 L C -0.516 176.314 176.870 -0.067 0.000 1.057 411 L CA 0.209 54.949 54.840 -0.166 0.000 0.811 411 L CB 0.776 42.708 42.059 -0.212 0.000 1.184 411 L HN 0.595 nan 8.230 nan 0.000 0.429 412 C N 4.781 124.065 119.300 -0.027 0.000 2.345 412 C HA 0.813 5.271 4.460 -0.003 0.000 0.323 412 C C -0.341 174.692 174.990 0.072 0.000 1.276 412 C CA -0.938 58.095 59.018 0.025 0.000 1.543 412 C CB 1.032 28.765 27.740 -0.011 0.000 2.211 412 C HN 0.622 nan 8.230 nan 0.000 0.493 413 V N 2.506 122.498 119.914 0.130 0.000 2.686 413 V HA 0.731 4.849 4.120 -0.003 0.000 0.306 413 V C 0.145 176.318 176.094 0.131 0.000 1.065 413 V CA -0.476 61.912 62.300 0.148 0.000 0.894 413 V CB 1.793 33.747 31.823 0.219 0.000 1.004 413 V HN 1.034 nan 8.190 nan 0.000 0.424 414 A N 2.930 125.795 122.820 0.074 0.000 2.320 414 A HA 0.626 4.944 4.320 -0.003 0.000 0.287 414 A C 0.256 177.904 177.584 0.107 0.000 1.181 414 A CA -0.132 51.897 52.037 -0.013 0.000 0.831 414 A CB 0.171 18.957 19.000 -0.356 0.000 1.102 414 A HN 0.954 nan 8.150 nan 0.000 0.513 415 C N 1.416 120.706 119.300 -0.017 0.000 2.920 415 C HA 0.889 5.347 4.460 -0.003 0.000 0.114 415 C C 1.913 176.823 174.990 -0.134 0.000 2.675 415 C CA 0.468 59.454 59.018 -0.053 0.000 1.955 415 C CB -0.683 27.005 27.740 -0.086 0.000 3.024 415 C HN 1.648 nan 8.230 nan 0.000 0.366 416 G N 1.224 109.856 108.800 -0.280 0.000 2.578 416 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.313 416 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.313 416 G C 1.158 176.000 174.900 -0.096 0.000 1.324 416 G CA 1.733 46.690 45.100 -0.239 0.000 0.955 416 G HN 1.571 nan 8.290 nan 0.000 0.541 417 S N -1.416 114.246 115.700 -0.064 0.000 2.402 417 S HA -0.249 4.219 4.470 -0.003 0.000 0.233 417 S C 1.992 176.600 174.600 0.013 0.000 1.030 417 S CA 2.392 60.580 58.200 -0.020 0.000 1.003 417 S CB -0.490 62.707 63.200 -0.004 0.000 0.813 417 S HN 1.081 nan 8.310 nan 0.000 0.477 418 Y N 2.674 122.926 120.300 -0.080 0.000 2.070 418 Y HA -0.108 4.439 4.550 -0.003 0.000 0.280 418 Y C 2.834 178.706 175.900 -0.047 0.000 1.148 418 Y CA 2.049 60.116 58.100 -0.055 0.000 1.125 418 Y CB -0.564 37.864 38.460 -0.055 0.000 0.975 418 Y HN 0.200 nan 8.280 nan 0.000 0.492 419 R N 0.361 120.889 120.500 0.048 0.000 2.152 419 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 419 R C 1.945 178.186 176.300 -0.098 0.000 1.117 419 R CA 1.246 57.326 56.100 -0.033 0.000 0.981 419 R CB -0.148 30.174 30.300 0.037 0.000 0.870 419 R HN 0.316 nan 8.270 nan 0.000 0.451 420 R N -0.547 119.898 120.500 -0.092 0.000 2.323 420 R HA 0.055 4.393 4.340 -0.003 0.000 0.198 420 R C 0.690 176.926 176.300 -0.107 0.000 0.988 420 R CA 0.645 56.687 56.100 -0.097 0.000 1.041 420 R CB 0.281 30.531 30.300 -0.083 0.000 0.926 420 R HN 0.476 nan 8.270 nan 0.000 0.476 421 G N 2.027 110.732 108.800 -0.159 0.000 2.176 421 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.252 421 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.252 421 G C -0.125 174.704 174.900 -0.119 0.000 1.024 421 G CA 0.004 45.002 45.100 -0.171 0.000 0.755 421 G HN 0.118 nan 8.290 nan 0.000 0.507 422 K N -0.193 120.153 120.400 -0.090 0.000 2.258 422 K HA 0.586 4.904 4.320 -0.003 0.000 0.264 422 K C 1.581 178.158 176.600 -0.038 0.000 1.007 422 K CA 0.193 56.454 56.287 -0.044 0.000 0.941 422 K CB 0.874 33.364 32.500 -0.016 0.000 0.966 422 K HN 0.410 nan 8.250 nan 0.000 0.480 423 A N 1.543 124.353 122.820 -0.017 0.000 1.968 423 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 423 A C 0.935 178.531 177.584 0.020 0.000 1.169 423 A CA 1.578 53.613 52.037 -0.004 0.000 0.638 423 A CB -0.275 18.726 19.000 0.000 0.000 0.812 423 A HN 0.785 nan 8.150 nan 0.000 0.446 424 T N -4.211 110.358 114.554 0.025 0.000 2.907 424 T HA 0.580 4.928 4.350 -0.003 0.000 0.292 424 T C -0.844 173.882 174.700 0.045 0.000 1.043 424 T CA -0.877 61.247 62.100 0.039 0.000 1.003 424 T CB 1.554 70.442 68.868 0.033 0.000 1.084 424 T HN 0.200 nan 8.240 nan 0.000 0.483 425 C N 1.516 120.848 119.300 0.054 0.000 2.482 425 C HA 0.760 5.218 4.460 -0.003 0.000 0.317 425 C C 1.905 176.911 174.990 0.026 0.000 1.197 425 C CA -0.441 58.605 59.018 0.046 0.000 1.432 425 C CB 1.010 28.795 27.740 0.075 0.000 2.062 425 C HN 1.207 nan 8.230 nan 0.000 0.471 426 G N 1.335 110.142 108.800 0.011 0.000 2.422 426 G HA2 0.112 4.070 3.960 -0.003 0.000 0.218 426 G HA3 0.112 4.070 3.960 -0.003 0.000 0.218 426 G C 0.207 175.094 174.900 -0.022 0.000 1.140 426 G CA 1.495 46.598 45.100 0.004 0.000 0.775 426 G HN 0.894 nan 8.290 nan 0.000 0.545 427 D N -2.145 118.233 120.400 -0.037 0.000 2.768 427 D HA 0.354 4.993 4.640 -0.003 0.000 0.327 427 D C -1.330 174.933 176.300 -0.062 0.000 1.302 427 D CA -0.753 53.209 54.000 -0.064 0.000 0.897 427 D CB 1.175 41.917 40.800 -0.098 0.000 1.420 427 D HN -0.058 nan 8.370 nan 0.000 0.494 428 V N 0.647 120.520 119.914 -0.068 0.000 2.378 428 V HA 0.367 4.485 4.120 -0.003 0.000 0.288 428 V C -0.940 175.099 176.094 -0.092 0.000 1.016 428 V CA -0.758 61.489 62.300 -0.089 0.000 0.840 428 V CB 1.422 33.204 31.823 -0.068 0.000 0.994 428 V HN 0.448 nan 8.190 nan 0.000 0.431 429 D N 4.413 124.690 120.400 -0.205 0.000 2.443 429 D HA 0.326 4.965 4.640 -0.003 0.000 0.221 429 D C -0.495 175.719 176.300 -0.144 0.000 1.097 429 D CA -0.090 53.694 54.000 -0.360 0.000 0.865 429 D CB 2.351 42.498 40.800 -1.087 0.000 1.034 429 D HN 0.248 nan 8.370 nan 0.000 0.511 430 V N 3.549 123.580 119.914 0.195 0.000 2.383 430 V HA 0.261 4.379 4.120 -0.003 0.000 0.275 430 V C 0.382 176.747 176.094 0.452 0.000 1.036 430 V CA -0.781 61.669 62.300 0.250 0.000 0.889 430 V CB 1.824 33.748 31.823 0.168 0.000 0.985 430 V HN 0.395 nan 8.190 nan 0.000 0.459 431 L N 6.722 128.188 121.223 0.404 0.000 2.307 431 L HA 0.680 5.019 4.340 -0.003 0.000 0.282 431 L C -0.852 176.146 176.870 0.213 0.000 1.051 431 L CA -0.250 54.801 54.840 0.351 0.000 0.804 431 L CB 1.105 43.412 42.059 0.414 0.000 1.197 431 L HN 0.549 nan 8.230 nan 0.000 0.431 432 I N 4.476 125.127 120.570 0.134 0.000 2.582 432 I HA 0.481 4.649 4.170 -0.003 0.000 0.292 432 I C -0.218 175.925 176.117 0.043 0.000 1.066 432 I CA -0.189 61.145 61.300 0.057 0.000 1.053 432 I CB 2.298 40.291 38.000 -0.012 0.000 1.241 432 I HN 0.643 nan 8.210 nan 0.000 0.421 433 T N 2.885 117.443 114.554 0.006 0.000 2.612 433 T HA 0.474 4.822 4.350 -0.003 0.000 0.296 433 T C -1.977 172.735 174.700 0.021 0.000 1.148 433 T CA -0.362 61.740 62.100 0.004 0.000 1.077 433 T CB 1.482 70.318 68.868 -0.053 0.000 1.591 433 T HN 0.638 nan 8.240 nan 0.000 0.479 434 H N 0.209 119.231 119.070 -0.080 0.000 3.154 434 H HA 0.318 4.872 4.556 -0.003 0.000 0.330 434 H C -2.575 172.525 175.328 -0.380 0.000 1.033 434 H CA -1.179 54.771 56.048 -0.162 0.000 1.393 434 H CB 2.256 31.981 29.762 -0.060 0.000 1.951 434 H HN 0.271 nan 8.280 nan 0.000 0.466 435 P HA -0.177 nan 4.420 nan 0.000 0.217 435 P C 0.857 177.875 177.300 -0.470 0.000 1.148 435 P CA 1.977 64.474 63.100 -1.004 0.000 0.834 435 P CB 0.273 31.615 31.700 -0.598 0.000 0.783 436 D N -1.892 118.492 120.400 -0.025 0.000 2.348 436 D HA 0.016 4.654 4.640 -0.003 0.000 0.216 436 D C 1.374 177.631 176.300 -0.071 0.000 0.970 436 D CA 0.917 54.852 54.000 -0.109 0.000 0.889 436 D CB -1.248 39.431 40.800 -0.202 0.000 0.912 436 D HN 0.188 nan 8.370 nan 0.000 0.524 437 G N -0.837 107.953 108.800 -0.016 0.000 2.179 437 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.257 437 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.257 437 G C 1.011 176.019 174.900 0.180 0.000 1.010 437 G CA 1.015 46.180 45.100 0.109 0.000 0.736 437 G HN 0.879 nan 8.290 nan 0.000 0.513 438 R N -1.837 118.746 120.500 0.137 0.000 2.771 438 R HA 0.543 4.881 4.340 -0.003 0.000 0.177 438 R C 2.074 178.309 176.300 -0.108 0.000 0.937 438 R CA 1.473 57.611 56.100 0.063 0.000 1.536 438 R CB -0.650 29.634 30.300 -0.026 0.000 1.696 438 R HN 0.701 nan 8.270 nan 0.000 0.550 439 S N 1.465 117.053 115.700 -0.187 0.000 2.603 439 S HA -0.075 4.394 4.470 -0.003 0.000 0.229 439 S C 1.597 176.154 174.600 -0.070 0.000 0.972 439 S CA 0.772 58.840 58.200 -0.221 0.000 0.935 439 S CB -0.497 62.423 63.200 -0.466 0.000 0.769 439 S HN 0.836 nan 8.310 nan 0.000 0.536 440 H N 0.584 119.640 119.070 -0.024 0.000 2.512 440 H HA 0.193 4.747 4.556 -0.003 0.000 0.279 440 H C 1.082 176.421 175.328 0.019 0.000 0.999 440 H CA 0.519 56.580 56.048 0.021 0.000 1.283 440 H CB -0.753 29.034 29.762 0.042 0.000 1.421 440 H HN 0.321 nan 8.280 nan 0.000 0.554 441 R N 1.675 121.743 120.500 -0.719 0.000 2.585 441 R HA 0.269 4.607 4.340 -0.003 0.000 0.275 441 R C 1.396 177.619 176.300 -0.128 0.000 1.018 441 R CA 0.609 56.461 56.100 -0.412 0.000 1.072 441 R CB -1.559 28.507 30.300 -0.390 0.000 0.953 441 R HN 0.782 nan 8.270 nan 0.000 0.419 442 G N 1.311 110.095 108.800 -0.027 0.000 2.371 442 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.299 442 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.299 442 G C 0.682 175.609 174.900 0.044 0.000 1.014 442 G CA 0.933 46.052 45.100 0.032 0.000 1.097 442 G HN 1.761 nan 8.290 nan 0.000 0.512 443 I N -5.137 115.467 120.570 0.056 0.000 4.139 443 I HA 0.393 4.561 4.170 -0.003 0.000 0.320 443 I C 2.095 178.254 176.117 0.071 0.000 1.290 443 I CA -0.261 61.089 61.300 0.082 0.000 1.253 443 I CB -0.130 37.952 38.000 0.136 0.000 1.122 443 I HN 0.085 nan 8.210 nan 0.000 0.421 444 F N 3.179 123.174 119.950 0.075 0.000 2.091 444 F HA -0.299 4.227 4.527 -0.002 0.000 0.299 444 F C 3.065 178.863 175.800 -0.002 0.000 1.103 444 F CA 2.546 60.577 58.000 0.052 0.000 1.228 444 F CB -0.114 38.928 39.000 0.069 0.000 0.984 444 F HN 0.294 nan 8.300 nan 0.000 0.477 445 S N 0.545 116.357 115.700 0.186 0.000 2.365 445 S HA -0.291 4.177 4.470 -0.003 0.000 0.225 445 S C 2.278 176.861 174.600 -0.029 0.000 1.039 445 S CA 1.531 59.769 58.200 0.063 0.000 1.033 445 S CB -1.229 61.988 63.200 0.028 0.000 0.887 445 S HN 0.417 nan 8.310 nan 0.000 0.447 446 R N 1.173 121.601 120.500 -0.121 0.000 2.062 446 R HA 0.235 4.573 4.340 -0.003 0.000 0.231 446 R C 2.461 178.590 176.300 -0.284 0.000 1.136 446 R CA 1.558 57.451 56.100 -0.346 0.000 0.948 446 R CB -1.795 28.051 30.300 -0.757 0.000 0.845 446 R HN 0.481 nan 8.270 nan 0.000 0.430 447 L N 0.798 121.960 121.223 -0.101 0.000 1.989 447 L HA -0.076 4.262 4.340 -0.003 0.000 0.211 447 L C 2.525 179.415 176.870 0.034 0.000 1.071 447 L CA 1.935 56.830 54.840 0.090 0.000 0.749 447 L CB -0.434 41.727 42.059 0.171 0.000 0.890 447 L HN 0.440 nan 8.230 nan 0.000 0.431 448 L N -0.813 120.424 121.223 0.023 0.000 2.046 448 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 448 L C 2.178 179.035 176.870 -0.021 0.000 1.077 448 L CA 1.378 56.195 54.840 -0.038 0.000 0.747 448 L CB -0.863 41.165 42.059 -0.051 0.000 0.896 448 L HN 0.269 nan 8.230 nan 0.000 0.432 449 D N -0.919 119.467 120.400 -0.024 0.000 2.219 449 D HA -0.145 4.493 4.640 -0.003 0.000 0.205 449 D C 2.365 178.653 176.300 -0.019 0.000 0.970 449 D CA 1.056 55.042 54.000 -0.023 0.000 0.851 449 D CB 0.094 40.869 40.800 -0.042 0.000 0.943 449 D HN 0.098 nan 8.370 nan 0.000 0.488 450 S N -0.433 115.251 115.700 -0.027 0.000 2.345 450 S HA -0.017 4.451 4.470 -0.003 0.000 0.219 450 S C 1.972 176.591 174.600 0.032 0.000 1.031 450 S CA 0.498 58.696 58.200 -0.003 0.000 0.984 450 S CB -0.210 62.999 63.200 0.015 0.000 0.874 450 S HN 0.172 nan 8.310 nan 0.000 0.451 451 L N 0.715 121.970 121.223 0.053 0.000 2.265 451 L HA -0.011 4.327 4.340 -0.003 0.000 0.215 451 L C 2.764 179.713 176.870 0.132 0.000 1.117 451 L CA 1.002 55.913 54.840 0.118 0.000 0.782 451 L CB -0.355 41.808 42.059 0.174 0.000 0.914 451 L HN 0.261 nan 8.230 nan 0.000 0.441 452 R N -0.483 120.059 120.500 0.071 0.000 2.119 452 R HA -0.109 4.229 4.340 -0.003 0.000 0.222 452 R C 2.735 179.070 176.300 0.058 0.000 1.088 452 R CA 1.218 57.356 56.100 0.063 0.000 0.984 452 R CB -0.416 29.907 30.300 0.038 0.000 0.884 452 R HN 0.430 nan 8.270 nan 0.000 0.447 453 Q N 1.845 121.670 119.800 0.043 0.000 2.050 453 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 453 Q C 1.587 177.612 176.000 0.043 0.000 0.980 453 Q CA 1.974 57.796 55.803 0.033 0.000 0.840 453 Q CB -0.766 27.983 28.738 0.017 0.000 0.898 453 Q HN 0.768 nan 8.270 nan 0.000 0.424 454 E N -1.246 118.987 120.200 0.056 0.000 2.463 454 E HA 0.363 4.711 4.350 -0.003 0.000 0.191 454 E C 1.153 177.810 176.600 0.095 0.000 1.083 454 E CA 0.158 56.594 56.400 0.060 0.000 0.872 454 E CB -0.221 29.503 29.700 0.041 0.000 0.966 454 E HN 0.701 nan 8.360 nan 0.000 0.491 455 G N 1.084 109.945 108.800 0.102 0.000 2.168 455 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.257 455 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.257 455 G C 0.280 175.272 174.900 0.153 0.000 0.997 455 G CA 0.423 45.586 45.100 0.105 0.000 0.708 455 G HN 0.443 nan 8.290 nan 0.000 0.520 456 F N 0.323 120.281 119.950 0.012 0.000 2.128 456 F HA 0.347 4.873 4.527 -0.002 0.000 0.295 456 F C 1.547 177.364 175.800 0.028 0.000 1.100 456 F CA 0.743 58.749 58.000 0.010 0.000 1.260 456 F CB 0.014 39.016 39.000 0.004 0.000 1.009 456 F HN 0.149 nan 8.300 nan 0.000 0.476 457 L N 0.970 122.205 121.223 0.020 0.000 2.305 457 L HA 0.191 4.529 4.340 -0.003 0.000 0.281 457 L C 1.333 178.208 176.870 0.008 0.000 1.085 457 L CA 0.298 55.107 54.840 -0.052 0.000 0.813 457 L CB 1.275 43.356 42.059 0.036 0.000 1.157 457 L HN 0.179 nan 8.230 nan 0.000 0.436 458 T N -2.618 111.946 114.554 0.018 0.000 2.978 458 T HA 0.241 4.589 4.350 -0.003 0.000 0.248 458 T C 0.090 174.848 174.700 0.097 0.000 1.018 458 T CA -0.123 62.031 62.100 0.089 0.000 1.026 458 T CB 0.303 69.286 68.868 0.191 0.000 1.032 458 T HN 0.573 nan 8.240 nan 0.000 0.485 459 D N 0.660 121.109 120.400 0.083 0.000 2.736 459 D HA 0.509 5.147 4.640 -0.003 0.000 0.223 459 D C -1.932 174.401 176.300 0.055 0.000 1.231 459 D CA -0.694 53.351 54.000 0.074 0.000 0.818 459 D CB 1.591 42.444 40.800 0.088 0.000 1.587 459 D HN 0.006 nan 8.370 nan 0.000 0.463 460 D N 1.242 121.662 120.400 0.034 0.000 2.278 460 D HA 0.331 4.969 4.640 -0.003 0.000 0.245 460 D C 0.455 176.669 176.300 -0.144 0.000 1.052 460 D CA -0.443 53.538 54.000 -0.032 0.000 0.834 460 D CB 2.325 43.177 40.800 0.086 0.000 1.194 460 D HN 0.268 nan 8.370 nan 0.000 0.481 461 L N 0.563 121.591 121.223 -0.325 0.000 2.362 461 L HA 0.216 4.554 4.340 -0.003 0.000 0.204 461 L C 0.283 177.050 176.870 -0.172 0.000 1.060 461 L CA 0.482 55.125 54.840 -0.329 0.000 0.827 461 L CB 0.482 42.061 42.059 -0.800 0.000 1.027 461 L HN 0.115 nan 8.230 nan 0.000 0.474 462 V N -0.615 119.151 119.914 -0.247 0.000 2.567 462 V HA 0.415 4.533 4.120 -0.003 0.000 0.298 462 V C -0.850 175.129 176.094 -0.192 0.000 1.047 462 V CA -0.347 61.879 62.300 -0.125 0.000 0.880 462 V CB 1.672 33.475 31.823 -0.033 0.000 1.009 462 V HN 0.112 nan 8.190 nan 0.000 0.429 463 S N 4.050 119.696 115.700 -0.091 0.000 2.357 463 S HA 0.232 4.700 4.470 -0.003 0.000 0.209 463 S C -0.680 173.894 174.600 -0.044 0.000 0.981 463 S CA -0.455 57.715 58.200 -0.050 0.000 1.106 463 S CB 0.919 64.189 63.200 0.116 0.000 1.266 463 S HN 0.816 nan 8.310 nan 0.000 0.410 464 Q N 3.019 122.771 119.800 -0.079 0.000 2.844 464 Q HA 0.241 4.579 4.340 -0.003 0.000 0.235 464 Q C 0.584 176.557 176.000 -0.046 0.000 1.336 464 Q CA -0.069 55.707 55.803 -0.045 0.000 1.026 464 Q CB 0.213 28.931 28.738 -0.034 0.000 1.513 464 Q HN 0.710 nan 8.270 nan 0.000 0.577 465 E N 1.022 121.209 120.200 -0.022 0.000 2.435 465 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 465 E C 1.047 177.657 176.600 0.017 0.000 1.029 465 E CA 0.433 56.834 56.400 0.001 0.000 0.865 465 E CB 0.436 30.147 29.700 0.019 0.000 0.833 465 E HN 0.605 nan 8.360 nan 0.000 0.510 466 E N 0.950 121.157 120.200 0.012 0.000 2.435 466 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 466 E C 0.264 176.874 176.600 0.017 0.000 1.029 466 E CA 0.349 56.758 56.400 0.015 0.000 0.865 466 E CB -0.263 29.444 29.700 0.012 0.000 0.833 466 E HN -0.006 nan 8.360 nan 0.000 0.510 467 N N 0.780 119.490 118.700 0.018 0.000 2.437 467 N HA 0.210 4.948 4.740 -0.003 0.000 0.259 467 N C 0.764 176.300 175.510 0.043 0.000 0.983 467 N CA 0.061 53.126 53.050 0.025 0.000 0.937 467 N CB 1.398 39.896 38.487 0.019 0.000 1.122 467 N HN 0.020 nan 8.380 nan 0.000 0.499 468 G N 1.816 110.643 108.800 0.045 0.000 2.625 468 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.214 468 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.214 468 G C 0.601 175.550 174.900 0.082 0.000 1.132 468 G CA 0.485 45.621 45.100 0.060 0.000 0.782 468 G HN 0.588 nan 8.290 nan 0.000 0.538 469 Q N -0.007 119.838 119.800 0.075 0.000 2.246 469 Q HA 0.123 4.461 4.340 -0.003 0.000 0.202 469 Q C 0.749 176.823 176.000 0.123 0.000 0.883 469 Q CA -0.227 55.631 55.803 0.092 0.000 0.952 469 Q CB 0.091 28.866 28.738 0.061 0.000 1.078 469 Q HN 0.637 nan 8.270 nan 0.000 0.493 470 Q N 1.123 121.000 119.800 0.129 0.000 2.269 470 Q HA -0.100 4.238 4.340 -0.003 0.000 0.300 470 Q C 0.421 176.580 176.000 0.266 0.000 1.070 470 Q CA 0.656 56.511 55.803 0.087 0.000 0.957 470 Q CB 0.554 29.247 28.738 -0.075 0.000 1.131 470 Q HN 0.285 nan 8.270 nan 0.000 0.377 471 Q N 2.666 122.577 119.800 0.186 0.000 2.402 471 Q HA 0.080 4.418 4.340 -0.003 0.000 0.231 471 Q C -0.380 175.822 176.000 0.337 0.000 0.888 471 Q CA 0.528 56.512 55.803 0.301 0.000 0.938 471 Q CB 0.660 29.503 28.738 0.174 0.000 1.086 471 Q HN 0.529 nan 8.270 nan 0.000 0.543 472 K N -1.011 119.437 120.400 0.081 0.000 2.482 472 K HA 0.420 4.738 4.320 -0.003 0.000 0.257 472 K C -1.795 174.742 176.600 -0.105 0.000 0.969 472 K CA -0.946 55.404 56.287 0.105 0.000 0.842 472 K CB 1.772 34.325 32.500 0.088 0.000 1.359 472 K HN -0.127 nan 8.250 nan 0.000 0.441 473 Y N 2.299 122.591 120.300 -0.013 0.000 2.373 473 Y HA 0.490 5.039 4.550 -0.002 0.000 0.336 473 Y C -1.951 173.983 175.900 0.056 0.000 0.979 473 Y CA -0.916 57.155 58.100 -0.049 0.000 1.080 473 Y CB 1.573 40.073 38.460 0.068 0.000 1.190 473 Y HN 0.566 nan 8.280 nan 0.000 0.446 474 L N 7.192 127.953 121.223 -0.770 0.000 2.372 474 L HA 0.874 5.212 4.340 -0.003 0.000 0.274 474 L C 0.051 176.324 176.870 -0.995 0.000 0.988 474 L CA -0.557 53.934 54.840 -0.581 0.000 0.833 474 L CB 1.526 43.428 42.059 -0.263 0.000 1.236 474 L HN 0.902 nan 8.230 nan 0.000 0.410 475 G N 2.283 110.642 108.800 -0.734 0.000 2.846 475 G HA2 0.707 4.666 3.960 -0.003 0.000 0.299 475 G HA3 0.707 4.666 3.960 -0.003 0.000 0.299 475 G C -1.648 173.111 174.900 -0.235 0.000 1.242 475 G CA -0.416 44.400 45.100 -0.473 0.000 0.800 475 G HN 0.191 nan 8.290 nan 0.000 0.538 476 V N -0.011 119.853 119.914 -0.083 0.000 2.638 476 V HA 0.623 4.741 4.120 -0.003 0.000 0.306 476 V C 0.103 176.128 176.094 -0.115 0.000 1.052 476 V CA -0.682 61.559 62.300 -0.097 0.000 0.885 476 V CB 0.717 32.497 31.823 -0.071 0.000 0.999 476 V HN 1.376 nan 8.190 nan 0.000 0.424 477 C N 3.395 122.555 119.300 -0.233 0.000 3.154 477 C HA 0.994 5.452 4.460 -0.003 0.000 0.312 477 C C -0.648 174.084 174.990 -0.430 0.000 1.349 477 C CA -0.948 57.749 59.018 -0.535 0.000 1.518 477 C CB 2.082 29.117 27.740 -1.176 0.000 1.934 477 C HN 1.083 nan 8.230 nan 0.000 0.462 478 R N 1.329 121.525 120.500 -0.507 0.000 2.508 478 R HA 0.580 4.918 4.340 -0.003 0.000 0.283 478 R C -1.350 174.904 176.300 -0.077 0.000 1.120 478 R CA -0.571 55.351 56.100 -0.296 0.000 0.958 478 R CB 1.027 31.052 30.300 -0.459 0.000 1.215 478 R HN 0.948 nan 8.270 nan 0.000 0.427 479 L N 4.737 126.001 121.223 0.069 0.000 2.482 479 L HA 0.280 4.618 4.340 -0.003 0.000 0.273 479 L C -1.767 175.155 176.870 0.087 0.000 1.228 479 L CA -1.565 53.389 54.840 0.190 0.000 0.827 479 L CB 0.229 42.373 42.059 0.141 0.000 1.099 479 L HN 0.496 nan 8.230 nan 0.000 0.494 480 P HA 0.353 nan 4.420 nan 0.000 0.274 480 P C -0.166 177.150 177.300 0.027 0.000 1.256 480 P CA 0.081 63.210 63.100 0.049 0.000 0.795 480 P CB 0.840 32.568 31.700 0.047 0.000 1.038 481 G N 0.246 109.057 108.800 0.018 0.000 2.710 481 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.668 481 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.668 481 G C -2.852 172.054 174.900 0.009 0.000 1.320 481 G CA -0.748 44.361 45.100 0.014 0.000 0.860 481 G HN 0.612 nan 8.290 nan 0.000 0.538 482 P HA 0.505 nan 4.420 nan 0.000 0.278 482 P C 0.940 178.246 177.300 0.011 0.000 1.258 482 P CA 1.193 64.299 63.100 0.010 0.000 0.811 482 P CB 0.869 32.576 31.700 0.012 0.000 1.063 483 G N 0.396 109.204 108.800 0.012 0.000 2.179 483 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.257 483 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.257 483 G C 0.134 175.042 174.900 0.013 0.000 1.010 483 G CA -0.186 44.923 45.100 0.016 0.000 0.736 483 G HN 0.607 nan 8.290 nan 0.000 0.513 484 R N -0.252 120.249 120.500 0.001 0.000 2.532 484 R HA 0.640 4.978 4.340 -0.003 0.000 0.295 484 R C 0.313 176.595 176.300 -0.029 0.000 0.968 484 R CA -0.721 55.370 56.100 -0.014 0.000 0.916 484 R CB 1.080 31.361 30.300 -0.031 0.000 1.124 484 R HN 0.216 nan 8.270 nan 0.000 0.463 485 R N 1.131 121.623 120.500 -0.014 0.000 2.787 485 R HA 0.356 4.695 4.340 -0.003 0.000 0.271 485 R C -0.307 175.977 176.300 -0.027 0.000 0.993 485 R CA -1.097 55.018 56.100 0.024 0.000 0.993 485 R CB 0.621 30.966 30.300 0.075 0.000 1.155 485 R HN 0.563 nan 8.270 nan 0.000 0.486 486 H N 1.256 120.338 119.070 0.020 0.000 2.764 486 H HA 0.243 4.798 4.556 -0.002 0.000 0.341 486 H C 0.198 175.526 175.328 0.000 0.000 1.072 486 H CA 0.462 56.485 56.048 -0.043 0.000 1.444 486 H CB 0.593 30.262 29.762 -0.154 0.000 1.458 486 H HN -0.032 nan 8.280 nan 0.000 0.572 487 R N 2.264 122.794 120.500 0.049 0.000 2.807 487 R HA 0.421 4.759 4.340 -0.003 0.000 0.276 487 R C -0.139 176.116 176.300 -0.075 0.000 0.979 487 R CA -1.104 55.011 56.100 0.025 0.000 0.928 487 R CB 1.574 31.865 30.300 -0.014 0.000 1.191 487 R HN 0.564 nan 8.270 nan 0.000 0.471 488 R N 1.344 121.730 120.500 -0.189 0.000 2.438 488 R HA 0.299 4.637 4.340 -0.003 0.000 0.287 488 R C -0.380 175.811 176.300 -0.181 0.000 1.077 488 R CA -0.686 55.196 56.100 -0.364 0.000 1.034 488 R CB 0.453 30.424 30.300 -0.548 0.000 0.993 488 R HN 0.310 nan 8.270 nan 0.000 0.459 489 L N 3.100 124.241 121.223 -0.136 0.000 2.406 489 L HA 0.413 4.751 4.340 -0.003 0.000 0.272 489 L C -1.411 175.510 176.870 0.086 0.000 0.980 489 L CA -0.430 54.418 54.840 0.014 0.000 0.831 489 L CB 1.924 44.039 42.059 0.094 0.000 1.253 489 L HN 0.429 nan 8.230 nan 0.000 0.406 490 D N 5.755 126.236 120.400 0.135 0.000 2.248 490 D HA 0.660 5.299 4.640 -0.003 0.000 0.246 490 D C -0.629 175.922 176.300 0.418 0.000 1.027 490 D CA 0.220 54.373 54.000 0.254 0.000 0.853 490 D CB 2.411 43.373 40.800 0.271 0.000 1.243 490 D HN 0.467 nan 8.370 nan 0.000 0.462 491 I N 1.830 122.703 120.570 0.505 0.000 2.686 491 I HA 0.453 4.621 4.170 -0.003 0.000 0.295 491 I C -0.559 175.844 176.117 0.477 0.000 1.114 491 I CA -1.024 60.580 61.300 0.508 0.000 1.038 491 I CB 2.338 40.643 38.000 0.509 0.000 1.238 491 I HN 0.255 nan 8.210 nan 0.000 0.420 492 I N 3.090 123.839 120.570 0.297 0.000 2.619 492 I HA 0.667 4.835 4.170 -0.003 0.000 0.292 492 I C -1.390 174.791 176.117 0.107 0.000 1.100 492 I CA -0.912 60.491 61.300 0.172 0.000 1.043 492 I CB 2.141 39.994 38.000 -0.245 0.000 1.239 492 I HN 0.140 nan 8.210 nan 0.000 0.420 493 V N 6.384 126.370 119.914 0.119 0.000 2.384 493 V HA 0.599 4.717 4.120 -0.003 0.000 0.287 493 V C 0.150 176.310 176.094 0.110 0.000 1.020 493 V CA -0.499 61.802 62.300 0.002 0.000 0.850 493 V CB 1.535 33.213 31.823 -0.241 0.000 0.987 493 V HN 0.677 nan 8.190 nan 0.000 0.436 494 V N 3.861 123.812 119.914 0.062 0.000 2.914 494 V HA 0.802 4.920 4.120 -0.003 0.000 0.314 494 V C -2.737 173.221 176.094 -0.227 0.000 1.084 494 V CA -2.672 59.639 62.300 0.019 0.000 0.963 494 V CB 2.422 34.273 31.823 0.046 0.000 1.025 494 V HN 0.644 nan 8.190 nan 0.000 0.432 495 P HA 0.144 nan 4.420 nan 0.000 0.280 495 P C -0.004 177.187 177.300 -0.182 0.000 1.244 495 P CA 0.019 62.707 63.100 -0.686 0.000 0.784 495 P CB 0.861 32.402 31.700 -0.266 0.000 0.913 496 Y N 3.528 123.678 120.300 -0.251 0.000 2.173 496 Y HA -0.327 4.221 4.550 -0.003 0.000 0.282 496 Y C 2.502 178.422 175.900 0.033 0.000 1.192 496 Y CA 2.862 60.906 58.100 -0.093 0.000 1.176 496 Y CB -0.961 37.450 38.460 -0.081 0.000 0.969 496 Y HN 0.417 nan 8.280 nan 0.000 0.519 497 S N -0.601 115.140 115.700 0.069 0.000 2.419 497 S HA -0.217 4.251 4.470 -0.003 0.000 0.235 497 S C 1.266 175.869 174.600 0.005 0.000 1.019 497 S CA 1.653 59.873 58.200 0.034 0.000 0.982 497 S CB -0.439 62.797 63.200 0.060 0.000 0.789 497 S HN 0.709 nan 8.310 nan 0.000 0.490 498 E N -0.254 119.958 120.200 0.020 0.000 2.501 498 E HA 0.240 4.588 4.350 -0.003 0.000 0.200 498 E C 0.719 177.351 176.600 0.054 0.000 1.016 498 E CA -0.422 56.002 56.400 0.039 0.000 0.921 498 E CB -0.123 29.624 29.700 0.079 0.000 1.034 498 E HN 0.441 nan 8.360 nan 0.000 0.468 499 F N 2.713 122.554 119.950 -0.181 0.000 2.091 499 F HA -0.269 4.256 4.527 -0.003 0.000 0.299 499 F C 2.249 177.991 175.800 -0.098 0.000 1.103 499 F CA 1.716 59.604 58.000 -0.188 0.000 1.228 499 F CB -0.438 38.299 39.000 -0.439 0.000 0.984 499 F HN 0.069 nan 8.300 nan 0.000 0.477 500 A N -0.969 121.723 122.820 -0.214 0.000 1.902 500 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 500 A C 2.416 179.916 177.584 -0.139 0.000 1.181 500 A CA 1.746 53.636 52.037 -0.244 0.000 0.623 500 A CB -1.583 17.351 19.000 -0.109 0.000 0.818 500 A HN 0.537 nan 8.150 nan 0.000 0.443 501 C N -1.193 118.063 119.300 -0.073 0.000 2.450 501 C HA 0.194 4.652 4.460 -0.003 0.000 0.279 501 C C 3.279 178.268 174.990 -0.001 0.000 1.335 501 C CA 0.509 59.504 59.018 -0.038 0.000 1.749 501 C CB -1.176 26.544 27.740 -0.033 0.000 1.963 501 C HN 0.697 nan 8.230 nan 0.000 0.501 502 A N 0.259 123.074 122.820 -0.008 0.000 1.898 502 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 502 A C 2.020 179.676 177.584 0.120 0.000 1.181 502 A CA 1.447 53.519 52.037 0.058 0.000 0.620 502 A CB -0.618 18.412 19.000 0.050 0.000 0.819 502 A HN 0.472 nan 8.150 nan 0.000 0.442 503 L N -0.727 120.475 121.223 -0.035 0.000 2.017 503 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 503 L C 2.253 179.139 176.870 0.027 0.000 1.073 503 L CA 1.971 56.777 54.840 -0.057 0.000 0.745 503 L CB -0.585 41.249 42.059 -0.373 0.000 0.894 503 L HN 0.356 nan 8.230 nan 0.000 0.432 504 L N -1.255 119.979 121.223 0.018 0.000 2.017 504 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 504 L C 2.440 179.373 176.870 0.105 0.000 1.073 504 L CA 2.191 57.069 54.840 0.062 0.000 0.745 504 L CB -1.089 40.983 42.059 0.022 0.000 0.894 504 L HN 0.523 nan 8.230 nan 0.000 0.432 505 Y N -0.514 119.799 120.300 0.021 0.000 2.070 505 Y HA -0.316 4.231 4.550 -0.004 0.000 0.280 505 Y C 2.291 178.297 175.900 0.176 0.000 1.148 505 Y CA 2.020 60.150 58.100 0.049 0.000 1.125 505 Y CB -1.094 37.360 38.460 -0.010 0.000 0.975 505 Y HN 0.213 nan 8.280 nan 0.000 0.492 506 F N 0.153 119.847 119.950 -0.427 0.000 2.408 506 F HA -0.203 4.322 4.527 -0.004 0.000 0.300 506 F C 1.899 177.541 175.800 -0.264 0.000 1.090 506 F CA 1.176 58.885 58.000 -0.485 0.000 1.427 506 F CB 0.100 39.028 39.000 -0.119 0.000 1.070 506 F HN 0.160 nan 8.300 nan 0.000 0.549 507 T N -0.502 114.027 114.554 -0.043 0.000 3.009 507 T HA 0.171 4.519 4.350 -0.003 0.000 0.258 507 T C 1.189 175.832 174.700 -0.095 0.000 1.063 507 T CA 0.689 62.746 62.100 -0.072 0.000 1.139 507 T CB -0.440 68.414 68.868 -0.023 0.000 0.890 507 T HN 0.548 nan 8.240 nan 0.000 0.471 508 G N 1.794 110.557 108.800 -0.061 0.000 2.578 508 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.275 508 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.275 508 G C 0.448 175.336 174.900 -0.021 0.000 1.271 508 G CA 0.078 45.173 45.100 -0.008 0.000 0.941 508 G HN 0.992 nan 8.290 nan 0.000 0.564 509 S N -0.037 115.643 115.700 -0.034 0.000 2.612 509 S HA 0.560 5.028 4.470 -0.003 0.000 0.253 509 S C 1.964 176.610 174.600 0.076 0.000 1.346 509 S CA 0.937 59.162 58.200 0.042 0.000 0.976 509 S CB 0.874 64.147 63.200 0.122 0.000 0.949 509 S HN 2.328 nan 8.310 nan 0.000 0.584 510 A N 0.232 123.072 122.820 0.033 0.000 1.858 510 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 510 A C 2.039 179.625 177.584 0.003 0.000 1.190 510 A CA 1.860 53.884 52.037 -0.022 0.000 0.617 510 A CB -1.800 17.134 19.000 -0.111 0.000 0.827 510 A HN 0.995 nan 8.150 nan 0.000 0.443 511 H N -2.566 116.593 119.070 0.148 0.000 2.456 511 H HA -0.072 4.482 4.556 -0.003 0.000 0.296 511 H C 1.707 177.137 175.328 0.171 0.000 1.079 511 H CA 1.576 57.747 56.048 0.205 0.000 1.322 511 H CB -0.155 29.790 29.762 0.305 0.000 1.388 511 H HN 0.630 nan 8.280 nan 0.000 0.538 512 F N 1.191 121.120 119.950 -0.034 0.000 2.128 512 F HA -0.193 4.331 4.527 -0.003 0.000 0.295 512 F C 1.947 177.545 175.800 -0.336 0.000 1.100 512 F CA 0.911 58.588 58.000 -0.538 0.000 1.260 512 F CB 0.028 38.571 39.000 -0.762 0.000 1.009 512 F HN 0.060 nan 8.300 nan 0.000 0.476 513 N N 0.868 119.425 118.700 -0.238 0.000 2.120 513 N HA -0.161 4.577 4.740 -0.003 0.000 0.188 513 N C 1.850 177.227 175.510 -0.222 0.000 1.024 513 N CA 1.464 54.355 53.050 -0.263 0.000 0.852 513 N CB -0.492 37.980 38.487 -0.026 0.000 1.003 513 N HN 0.371 nan 8.380 nan 0.000 0.424 514 R N 0.451 120.895 120.500 -0.093 0.000 2.083 514 R HA 0.012 4.350 4.340 -0.003 0.000 0.237 514 R C 2.342 178.608 176.300 -0.057 0.000 1.137 514 R CA 1.456 57.541 56.100 -0.025 0.000 0.951 514 R CB -0.318 30.026 30.300 0.073 0.000 0.851 514 R HN 0.147 nan 8.270 nan 0.000 0.434 515 S N 1.068 116.723 115.700 -0.074 0.000 2.356 515 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 515 S C 1.890 176.374 174.600 -0.194 0.000 1.032 515 S CA 1.438 59.606 58.200 -0.053 0.000 1.005 515 S CB -0.176 63.080 63.200 0.093 0.000 0.867 515 S HN 0.282 nan 8.310 nan 0.000 0.449 516 M N 1.396 120.730 119.600 -0.444 0.000 2.117 516 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 516 M C 2.077 178.213 176.300 -0.272 0.000 1.065 516 M CA 1.482 56.503 55.300 -0.465 0.000 1.114 516 M CB -0.065 32.061 32.600 -0.789 0.000 1.361 516 M HN 0.101 nan 8.290 nan 0.000 0.408 517 R N -0.142 120.225 120.500 -0.222 0.000 2.092 517 R HA -0.037 4.301 4.340 -0.003 0.000 0.231 517 R C 2.287 178.534 176.300 -0.088 0.000 1.119 517 R CA 1.311 57.331 56.100 -0.134 0.000 0.970 517 R CB -0.607 29.636 30.300 -0.095 0.000 0.864 517 R HN 0.498 nan 8.270 nan 0.000 0.440 518 A N 1.313 124.089 122.820 -0.073 0.000 1.933 518 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 518 A C 2.069 179.627 177.584 -0.044 0.000 1.175 518 A CA 1.015 53.028 52.037 -0.041 0.000 0.628 518 A CB -0.399 18.593 19.000 -0.015 0.000 0.814 518 A HN 0.236 nan 8.150 nan 0.000 0.444 519 L N -0.108 121.079 121.223 -0.060 0.000 1.994 519 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 519 L C 2.671 179.511 176.870 -0.051 0.000 1.071 519 L CA 2.339 57.150 54.840 -0.048 0.000 0.745 519 L CB -0.952 41.072 42.059 -0.058 0.000 0.892 519 L HN 0.326 nan 8.230 nan 0.000 0.431 520 A N -0.402 122.374 122.820 -0.073 0.000 1.948 520 A HA -0.331 3.987 4.320 -0.003 0.000 0.220 520 A C 2.470 180.027 177.584 -0.044 0.000 1.177 520 A CA 2.278 54.277 52.037 -0.063 0.000 0.636 520 A CB -0.774 18.177 19.000 -0.081 0.000 0.815 520 A HN 0.585 nan 8.150 nan 0.000 0.449 521 K N -0.330 120.044 120.400 -0.043 0.000 2.097 521 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 521 K C 2.009 178.592 176.600 -0.028 0.000 1.049 521 K CA 1.965 58.233 56.287 -0.033 0.000 0.933 521 K CB -0.396 32.086 32.500 -0.031 0.000 0.717 521 K HN 0.614 nan 8.250 nan 0.000 0.442 522 T N -1.425 113.112 114.554 -0.027 0.000 3.007 522 T HA -0.038 4.311 4.350 -0.003 0.000 0.270 522 T C 1.185 175.873 174.700 -0.019 0.000 1.107 522 T CA 0.891 62.978 62.100 -0.022 0.000 1.118 522 T CB -0.065 68.792 68.868 -0.018 0.000 0.889 522 T HN 0.228 nan 8.240 nan 0.000 0.506 523 K N 0.744 121.132 120.400 -0.020 0.000 2.437 523 K HA 0.404 4.722 4.320 -0.003 0.000 0.205 523 K C 1.169 177.759 176.600 -0.017 0.000 1.026 523 K CA 0.101 56.379 56.287 -0.016 0.000 1.153 523 K CB 0.312 32.803 32.500 -0.015 0.000 0.863 523 K HN 0.417 nan 8.250 nan 0.000 0.502 524 G N 2.105 110.893 108.800 -0.019 0.000 2.249 524 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.273 524 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.273 524 G C -0.006 174.883 174.900 -0.019 0.000 1.036 524 G CA 0.609 45.698 45.100 -0.018 0.000 0.824 524 G HN 0.222 nan 8.290 nan 0.000 0.504 525 M N -0.850 118.736 119.600 -0.023 0.000 2.819 525 M HA 0.746 5.224 4.480 -0.003 0.000 0.300 525 M C 0.045 176.327 176.300 -0.030 0.000 1.237 525 M CA -0.911 54.374 55.300 -0.025 0.000 0.813 525 M CB 2.495 35.078 32.600 -0.029 0.000 1.755 525 M HN 0.227 nan 8.290 nan 0.000 0.484 526 S N 1.154 116.835 115.700 -0.032 0.000 2.614 526 S HA 0.654 5.122 4.470 -0.003 0.000 0.275 526 S C -2.066 172.509 174.600 -0.042 0.000 1.161 526 S CA -0.684 57.495 58.200 -0.034 0.000 0.969 526 S CB 1.203 64.389 63.200 -0.023 0.000 1.059 526 S HN 0.556 nan 8.310 nan 0.000 0.482 527 L N 5.166 126.354 121.223 -0.057 0.000 2.322 527 L HA 0.904 5.242 4.340 -0.003 0.000 0.281 527 L C -0.273 176.557 176.870 -0.066 0.000 1.014 527 L CA 0.327 55.124 54.840 -0.071 0.000 0.815 527 L CB 1.626 43.619 42.059 -0.110 0.000 1.247 527 L HN 0.787 nan 8.230 nan 0.000 0.421 528 S N 2.554 118.216 115.700 -0.063 0.000 2.685 528 S HA 0.461 4.929 4.470 -0.003 0.000 0.282 528 S C 0.374 174.892 174.600 -0.137 0.000 1.159 528 S CA -0.219 57.925 58.200 -0.093 0.000 0.833 528 S CB 1.130 64.298 63.200 -0.053 0.000 1.151 528 S HN 0.683 nan 8.310 nan 0.000 0.485 529 E N 0.337 120.352 120.200 -0.309 0.000 2.472 529 E HA -0.156 4.192 4.350 -0.003 0.000 0.200 529 E C 0.695 177.085 176.600 -0.349 0.000 1.046 529 E CA 1.046 57.203 56.400 -0.405 0.000 0.871 529 E CB -0.448 28.694 29.700 -0.930 0.000 0.806 529 E HN 0.742 nan 8.360 nan 0.000 0.533 530 H N 0.728 119.731 119.070 -0.113 0.000 2.476 530 H HA 0.489 5.043 4.556 -0.004 0.000 0.292 530 H C 1.050 176.349 175.328 -0.047 0.000 1.019 530 H CA 1.047 57.054 56.048 -0.069 0.000 1.330 530 H CB 0.956 30.681 29.762 -0.062 0.000 1.451 530 H HN 0.291 nan 8.280 nan 0.000 0.535 531 A N 0.301 123.160 122.820 0.065 0.000 2.456 531 A HA 0.390 4.709 4.320 -0.003 0.000 0.294 531 A C -2.070 175.511 177.584 -0.005 0.000 1.057 531 A CA -0.674 51.377 52.037 0.024 0.000 0.623 531 A CB 0.589 19.609 19.000 0.033 0.000 1.338 531 A HN 0.057 nan 8.150 nan 0.000 0.464 532 L N 0.868 122.083 121.223 -0.014 0.000 2.313 532 L HA 0.810 5.148 4.340 -0.003 0.000 0.283 532 L C -0.368 176.493 176.870 -0.016 0.000 1.013 532 L CA 0.170 54.995 54.840 -0.026 0.000 0.816 532 L CB 1.545 43.582 42.059 -0.036 0.000 1.236 532 L HN 0.649 nan 8.230 nan 0.000 0.419 533 S N 2.481 118.170 115.700 -0.018 0.000 2.568 533 S HA 0.771 5.239 4.470 -0.003 0.000 0.302 533 S C -0.437 174.154 174.600 -0.015 0.000 1.082 533 S CA -0.536 57.657 58.200 -0.013 0.000 1.009 533 S CB 1.856 65.050 63.200 -0.011 0.000 1.069 533 S HN 0.768 nan 8.310 nan 0.000 0.500 534 T N 0.224 114.771 114.554 -0.011 0.000 2.916 534 T HA 0.601 4.949 4.350 -0.003 0.000 0.292 534 T C 0.041 174.736 174.700 -0.009 0.000 1.064 534 T CA 0.328 62.421 62.100 -0.010 0.000 1.011 534 T CB 0.953 69.816 68.868 -0.007 0.000 1.152 534 T HN 1.551 nan 8.240 nan 0.000 0.510 535 A N 1.084 123.899 122.820 -0.009 0.000 2.860 535 A HA -0.106 4.212 4.320 -0.003 0.000 0.267 535 A C 0.373 177.951 177.584 -0.010 0.000 1.421 535 A CA 0.817 52.848 52.037 -0.009 0.000 0.831 535 A CB -2.625 16.371 19.000 -0.007 0.000 1.041 535 A HN 0.921 nan 8.150 nan 0.000 0.623 536 V N 0.507 120.414 119.914 -0.012 0.000 2.508 536 V HA 0.316 4.435 4.120 -0.003 0.000 0.281 536 V C 0.885 176.971 176.094 -0.013 0.000 1.041 536 V CA 0.239 62.532 62.300 -0.012 0.000 1.016 536 V CB 1.411 33.226 31.823 -0.014 0.000 0.984 536 V HN 0.490 nan 8.190 nan 0.000 0.478 537 V N 5.462 125.368 119.914 -0.012 0.000 2.509 537 V HA 0.885 5.003 4.120 -0.003 0.000 0.284 537 V C 0.506 176.592 176.094 -0.014 0.000 1.047 537 V CA -0.158 62.134 62.300 -0.014 0.000 0.952 537 V CB 1.039 32.855 31.823 -0.012 0.000 0.988 537 V HN 1.102 nan 8.190 nan 0.000 0.469 538 R N 2.653 123.142 120.500 -0.019 0.000 2.817 538 R HA 0.776 5.114 4.340 -0.003 0.000 0.268 538 R C -0.481 175.798 176.300 -0.034 0.000 1.027 538 R CA -0.345 55.743 56.100 -0.020 0.000 0.928 538 R CB 0.936 31.224 30.300 -0.018 0.000 1.228 538 R HN 0.926 nan 8.270 nan 0.000 0.469 539 N N -1.390 117.285 118.700 -0.041 0.000 2.566 539 N HA 0.279 5.017 4.740 -0.003 0.000 0.299 539 N C 0.981 176.404 175.510 -0.145 0.000 1.277 539 N CA 0.281 53.278 53.050 -0.089 0.000 0.965 539 N CB 0.626 39.062 38.487 -0.085 0.000 1.142 539 N HN 0.503 nan 8.380 nan 0.000 0.596 540 T N -2.054 112.331 114.554 -0.281 0.000 2.962 540 T HA -0.091 4.257 4.350 -0.003 0.000 0.270 540 T C 0.301 174.833 174.700 -0.280 0.000 1.088 540 T CA 0.909 62.825 62.100 -0.307 0.000 1.127 540 T CB -0.571 68.070 68.868 -0.378 0.000 0.883 540 T HN 0.442 nan 8.240 nan 0.000 0.493 541 H N -0.061 118.995 119.070 -0.024 0.000 2.567 541 H HA 0.358 4.913 4.556 -0.001 0.000 0.294 541 H C 1.898 177.208 175.328 -0.031 0.000 1.050 541 H CA 0.214 56.245 56.048 -0.029 0.000 1.168 541 H CB -0.512 29.238 29.762 -0.020 0.000 1.422 541 H HN 0.515 nan 8.280 nan 0.000 0.562 542 G N 0.831 109.645 108.800 0.023 0.000 2.205 542 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.269 542 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.269 542 G C 0.619 175.531 174.900 0.021 0.000 0.977 542 G CA 0.410 45.514 45.100 0.007 0.000 0.652 542 G HN 0.740 nan 8.290 nan 0.000 0.539 543 A N 0.022 122.871 122.820 0.048 0.000 2.366 543 A HA 0.615 4.933 4.320 -0.003 0.000 0.272 543 A C 0.657 178.254 177.584 0.022 0.000 1.135 543 A CA 0.387 52.451 52.037 0.045 0.000 0.804 543 A CB 0.435 19.482 19.000 0.078 0.000 1.064 543 A HN 0.629 nan 8.150 nan 0.000 0.499 544 K N 1.927 122.335 120.400 0.014 0.000 2.416 544 K HA 0.353 4.671 4.320 -0.003 0.000 0.283 544 K C 0.512 177.116 176.600 0.006 0.000 1.037 544 K CA 0.569 56.858 56.287 0.005 0.000 0.995 544 K CB 0.552 33.052 32.500 0.002 0.000 0.938 544 K HN 0.669 nan 8.250 nan 0.000 0.475 545 V N 2.737 122.651 119.914 0.001 0.000 3.572 545 V HA 0.273 4.391 4.120 -0.003 0.000 0.260 545 V C 0.711 176.803 176.094 -0.003 0.000 1.324 545 V CA 0.906 63.206 62.300 0.001 0.000 1.068 545 V CB 0.693 32.515 31.823 -0.001 0.000 0.837 545 V HN 0.742 nan 8.190 nan 0.000 0.450 546 G N 0.048 108.844 108.800 -0.006 0.000 2.513 546 G HA2 0.586 4.544 3.960 -0.003 0.000 0.317 546 G HA3 0.586 4.544 3.960 -0.003 0.000 0.317 546 G C -1.562 173.333 174.900 -0.008 0.000 1.277 546 G CA -0.522 44.574 45.100 -0.007 0.000 0.955 546 G HN 0.029 nan 8.290 nan 0.000 0.484 547 P HA 0.077 nan 4.420 nan 0.000 0.213 547 P C 1.108 178.402 177.300 -0.009 0.000 1.170 547 P CA 1.665 64.760 63.100 -0.009 0.000 0.889 547 P CB 0.224 31.918 31.700 -0.010 0.000 0.782 548 G N -0.034 108.761 108.800 -0.008 0.000 2.685 548 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.387 548 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.387 548 G C -0.978 173.918 174.900 -0.007 0.000 1.324 548 G CA -0.687 44.409 45.100 -0.008 0.000 0.878 548 G HN 0.371 nan 8.290 nan 0.000 0.527 549 R N -0.984 119.513 120.500 -0.005 0.000 2.474 549 R HA 0.593 4.931 4.340 -0.003 0.000 0.295 549 R C -0.064 176.234 176.300 -0.003 0.000 0.980 549 R CA -0.835 55.263 56.100 -0.003 0.000 0.934 549 R CB 1.983 32.282 30.300 -0.001 0.000 1.101 549 R HN 0.400 nan 8.270 nan 0.000 0.469 550 V N 4.663 124.576 119.914 -0.001 0.000 2.530 550 V HA 0.184 4.302 4.120 -0.003 0.000 0.282 550 V C 0.360 176.456 176.094 0.003 0.000 1.048 550 V CA -0.286 62.015 62.300 0.001 0.000 0.997 550 V CB 0.930 32.755 31.823 0.004 0.000 0.987 550 V HN 0.494 nan 8.190 nan 0.000 0.477 551 L N 6.746 127.970 121.223 0.002 0.000 2.343 551 L HA 0.464 4.802 4.340 -0.003 0.000 0.275 551 L C -2.265 174.610 176.870 0.008 0.000 1.056 551 L CA -1.838 53.005 54.840 0.005 0.000 0.804 551 L CB 1.270 43.331 42.059 0.002 0.000 1.203 551 L HN 0.435 nan 8.230 nan 0.000 0.440 552 P HA 0.110 nan 4.420 nan 0.000 0.271 552 P C -0.686 176.624 177.300 0.016 0.000 1.226 552 P CA -0.161 62.949 63.100 0.016 0.000 0.765 552 P CB 0.581 32.293 31.700 0.020 0.000 0.835 553 T N 0.309 114.870 114.554 0.012 0.000 3.296 553 T HA 0.287 4.635 4.350 -0.003 0.000 0.333 553 T C -1.903 172.798 174.700 0.002 0.000 1.280 553 T CA -1.625 60.481 62.100 0.010 0.000 1.558 553 T CB 0.944 69.813 68.868 0.001 0.000 0.929 553 T HN 0.161 nan 8.240 nan 0.000 0.596 554 P HA 0.054 nan 4.420 nan 0.000 0.229 554 P C 0.555 177.858 177.300 0.004 0.000 1.160 554 P CA 0.722 63.826 63.100 0.008 0.000 0.777 554 P CB 0.134 31.855 31.700 0.035 0.000 0.814 555 T N -4.766 109.795 114.554 0.011 0.000 2.883 555 T HA 0.323 4.671 4.350 -0.003 0.000 0.296 555 T C 0.864 175.597 174.700 0.055 0.000 1.117 555 T CA -0.718 61.389 62.100 0.011 0.000 1.006 555 T CB 2.127 71.003 68.868 0.013 0.000 1.191 555 T HN -0.206 nan 8.240 nan 0.000 0.508 556 E N 0.332 120.592 120.200 0.100 0.000 2.110 556 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 556 E C 1.842 178.730 176.600 0.480 0.000 0.988 556 E CA 1.095 57.658 56.400 0.271 0.000 0.804 556 E CB -0.048 29.896 29.700 0.407 0.000 0.745 556 E HN 0.596 nan 8.360 nan 0.000 0.458 557 K N 0.773 121.374 120.400 0.334 0.000 2.103 557 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 557 K C 1.742 178.506 176.600 0.274 0.000 1.048 557 K CA 1.324 57.795 56.287 0.308 0.000 0.930 557 K CB -0.075 32.393 32.500 -0.054 0.000 0.716 557 K HN 0.138 nan 8.250 nan 0.000 0.444 558 D N 0.656 121.152 120.400 0.159 0.000 2.123 558 D HA -0.145 4.493 4.640 -0.003 0.000 0.196 558 D C 2.042 178.412 176.300 0.117 0.000 0.992 558 D CA 1.128 55.194 54.000 0.110 0.000 0.833 558 D CB -0.194 40.643 40.800 0.062 0.000 0.954 558 D HN -0.033 nan 8.370 nan 0.000 0.455 559 V N 0.850 120.832 119.914 0.113 0.000 2.261 559 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 559 V C 2.277 178.381 176.094 0.016 0.000 1.047 559 V CA 1.442 63.749 62.300 0.011 0.000 1.015 559 V CB -0.723 31.045 31.823 -0.092 0.000 0.642 559 V HN 0.056 nan 8.190 nan 0.000 0.446 560 F N 0.242 120.240 119.950 0.080 0.000 2.095 560 F HA -0.195 4.331 4.527 -0.003 0.000 0.298 560 F C 2.667 178.507 175.800 0.067 0.000 1.104 560 F CA 2.266 60.315 58.000 0.082 0.000 1.232 560 F CB -0.506 38.582 39.000 0.147 0.000 0.987 560 F HN -0.034 nan 8.300 nan 0.000 0.475 561 R N 0.800 121.465 120.500 0.276 0.000 2.080 561 R HA -0.188 4.150 4.340 -0.003 0.000 0.236 561 R C 2.173 178.533 176.300 0.099 0.000 1.137 561 R CA 1.677 57.873 56.100 0.160 0.000 0.943 561 R CB -0.663 29.712 30.300 0.124 0.000 0.846 561 R HN 0.310 nan 8.270 nan 0.000 0.431 562 L N 0.656 121.924 121.223 0.075 0.000 2.191 562 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 562 L C 2.014 178.900 176.870 0.027 0.000 1.103 562 L CA 0.897 55.761 54.840 0.039 0.000 0.769 562 L CB -0.146 41.925 42.059 0.021 0.000 0.908 562 L HN 0.310 nan 8.230 nan 0.000 0.438 563 L N -0.512 120.728 121.223 0.028 0.000 2.592 563 L HA 0.174 4.512 4.340 -0.003 0.000 0.227 563 L C 1.187 178.082 176.870 0.041 0.000 1.127 563 L CA 0.268 55.114 54.840 0.009 0.000 0.884 563 L CB -0.314 41.722 42.059 -0.038 0.000 1.065 563 L HN 0.420 nan 8.230 nan 0.000 0.457 564 G N 1.262 110.102 108.800 0.067 0.000 2.272 564 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.280 564 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.280 564 G C -0.279 174.682 174.900 0.101 0.000 1.067 564 G CA 0.015 45.158 45.100 0.073 0.000 0.902 564 G HN 0.254 nan 8.290 nan 0.000 0.500 565 L N 0.180 121.497 121.223 0.157 0.000 2.370 565 L HA 0.615 4.953 4.340 -0.003 0.000 0.266 565 L C -1.898 175.109 176.870 0.229 0.000 1.002 565 L CA -2.524 52.441 54.840 0.210 0.000 0.818 565 L CB 2.579 44.815 42.059 0.294 0.000 1.325 565 L HN -0.025 nan 8.230 nan 0.000 0.418 566 P HA 0.019 nan 4.420 nan 0.000 0.275 566 P C -1.139 176.136 177.300 -0.042 0.000 1.227 566 P CA -0.219 62.931 63.100 0.082 0.000 0.781 566 P CB 0.619 32.354 31.700 0.058 0.000 0.906 567 Y N 3.973 124.100 120.300 -0.288 0.000 2.511 567 Y HA 0.097 4.646 4.550 -0.003 0.000 0.332 567 Y C 0.450 175.958 175.900 -0.654 0.000 1.177 567 Y CA 0.344 57.976 58.100 -0.779 0.000 1.422 567 Y CB 0.605 38.780 38.460 -0.475 0.000 1.271 567 Y HN 0.288 nan 8.280 nan 0.000 0.550 568 R N 4.705 124.173 120.500 -1.720 0.000 2.562 568 R HA 0.268 4.606 4.340 -0.003 0.000 0.298 568 R C -0.674 174.985 176.300 -1.068 0.000 0.961 568 R CA -1.101 54.446 56.100 -0.921 0.000 0.881 568 R CB 1.396 31.421 30.300 -0.459 0.000 1.159 568 R HN 0.622 nan 8.270 nan 0.000 0.450 569 E N 2.811 122.737 120.200 -0.458 0.000 2.390 569 E HA 0.030 4.378 4.350 -0.003 0.000 0.261 569 E C -1.682 174.771 176.600 -0.245 0.000 1.076 569 E CA -1.907 54.365 56.400 -0.214 0.000 0.905 569 E CB 0.501 30.170 29.700 -0.053 0.000 0.984 569 E HN 0.313 nan 8.360 nan 0.000 0.427 570 P HA -0.240 nan 4.420 nan 0.000 0.216 570 P C 1.006 178.202 177.300 -0.173 0.000 1.157 570 P CA 2.439 65.440 63.100 -0.166 0.000 0.880 570 P CB 0.127 31.776 31.700 -0.085 0.000 0.791 571 A N -0.872 121.877 122.820 -0.118 0.000 2.125 571 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 571 A C 2.047 179.585 177.584 -0.077 0.000 1.156 571 A CA 1.998 53.981 52.037 -0.089 0.000 0.671 571 A CB -1.393 17.567 19.000 -0.066 0.000 0.794 571 A HN 0.296 nan 8.150 nan 0.000 0.459 572 E N -0.028 120.104 120.200 -0.113 0.000 2.465 572 E HA 0.117 4.465 4.350 -0.003 0.000 0.191 572 E C 1.512 178.067 176.600 -0.076 0.000 1.053 572 E CA 0.350 56.712 56.400 -0.062 0.000 0.869 572 E CB -0.510 29.144 29.700 -0.077 0.000 0.977 572 E HN 0.770 nan 8.360 nan 0.000 0.483 573 R N 0.020 120.341 120.500 -0.298 0.000 2.432 573 R HA 0.139 4.477 4.340 -0.003 0.000 0.260 573 R C 0.114 176.223 176.300 -0.319 0.000 0.935 573 R CA -0.069 55.566 56.100 -0.774 0.000 1.080 573 R CB 0.326 29.851 30.300 -1.292 0.000 1.155 573 R HN 0.075 nan 8.270 nan 0.000 0.531 574 D N 0.865 121.288 120.400 0.038 0.000 2.597 574 D HA -0.032 4.606 4.640 -0.003 0.000 0.228 574 D C -0.545 175.985 176.300 0.383 0.000 1.120 574 D CA 0.093 54.177 54.000 0.139 0.000 1.083 574 D CB 0.020 40.860 40.800 0.067 0.000 1.116 574 D HN 0.013 nan 8.370 nan 0.000 0.487 575 W N 0.000 121.328 121.300 0.047 0.000 2.388 575 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 575 W CA 0.000 57.411 57.345 0.109 0.000 1.226 575 W CB 0.000 29.580 29.460 0.199 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535