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 2bcv_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 CKVGPGRVLP 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 0.000 175.503 175.510 -0.012 0.000 1.280 253 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 253 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 254 L N 1.132 122.350 121.223 -0.008 0.000 2.719 254 L HA -0.210 4.151 4.340 0.035 0.000 0.708 254 L C 0.796 177.667 176.870 0.002 0.000 1.102 254 L CA 0.854 55.692 54.840 -0.004 0.000 1.378 254 L CB -1.754 40.300 42.059 -0.008 0.000 2.051 254 L HN 0.960 nan 8.230 nan 0.000 0.945 255 H N 1.124 120.197 119.070 0.005 0.000 2.572 255 H HA 0.522 5.099 4.556 0.035 0.000 0.278 255 H C 1.529 176.866 175.328 0.015 0.000 1.050 255 H CA 1.190 57.244 56.048 0.009 0.000 1.168 255 H CB -0.312 29.454 29.762 0.008 0.000 1.316 255 H HN 0.729 nan 8.280 nan 0.000 0.610 256 I N 0.732 121.312 120.570 0.017 0.000 3.564 256 I HA 0.029 4.220 4.170 0.035 0.000 0.294 256 I C 2.461 178.598 176.117 0.034 0.000 1.289 256 I CA 1.642 62.957 61.300 0.025 0.000 1.325 256 I CB -1.386 36.628 38.000 0.023 0.000 1.039 256 I HN 0.750 nan 8.210 nan 0.000 0.474 257 T N -1.174 113.397 114.554 0.029 0.000 2.866 257 T HA -0.141 4.230 4.350 0.035 0.000 0.250 257 T C 1.779 176.506 174.700 0.044 0.000 1.033 257 T CA 1.074 63.197 62.100 0.038 0.000 1.145 257 T CB -0.751 68.132 68.868 0.025 0.000 0.866 257 T HN 0.775 nan 8.240 nan 0.000 0.434 258 E N 2.167 122.385 120.200 0.030 0.000 2.233 258 E HA -0.218 4.153 4.350 0.035 0.000 0.199 258 E C 2.229 178.847 176.600 0.029 0.000 1.004 258 E CA 1.692 58.107 56.400 0.026 0.000 0.819 258 E CB -0.679 29.031 29.700 0.017 0.000 0.738 258 E HN 0.686 nan 8.360 nan 0.000 0.478 259 K N 1.628 122.051 120.400 0.037 0.000 2.186 259 K HA 0.145 4.486 4.320 0.035 0.000 0.202 259 K C 2.060 178.700 176.600 0.067 0.000 1.052 259 K CA 1.017 57.329 56.287 0.040 0.000 0.965 259 K CB -0.637 31.888 32.500 0.041 0.000 0.746 259 K HN 0.182 nan 8.250 nan 0.000 0.457 260 L N 0.161 121.447 121.223 0.104 0.000 2.179 260 L HA -0.018 4.343 4.340 0.035 0.000 0.208 260 L C 2.707 179.671 176.870 0.157 0.000 1.096 260 L CA 0.996 55.952 54.840 0.193 0.000 0.779 260 L CB -0.009 42.188 42.059 0.230 0.000 0.922 260 L HN 0.405 nan 8.230 nan 0.000 0.443 261 E N 0.415 120.672 120.200 0.095 0.000 2.153 261 E HA -0.163 4.208 4.350 0.035 0.000 0.194 261 E C 2.034 178.644 176.600 0.017 0.000 0.988 261 E CA 1.100 57.538 56.400 0.063 0.000 0.811 261 E CB -0.084 29.642 29.700 0.043 0.000 0.746 261 E HN 0.204 nan 8.360 nan 0.000 0.466 262 V N 0.379 120.293 119.914 -0.000 0.000 2.307 262 V HA -0.214 3.927 4.120 0.035 0.000 0.245 262 V C 2.441 178.470 176.094 -0.108 0.000 1.045 262 V CA 1.603 63.877 62.300 -0.043 0.000 1.024 262 V CB -0.435 31.365 31.823 -0.038 0.000 0.651 262 V HN 0.311 nan 8.190 nan 0.000 0.449 263 L N -0.203 120.941 121.223 -0.131 0.000 2.093 263 L HA -0.127 4.234 4.340 0.035 0.000 0.208 263 L C 2.675 179.335 176.870 -0.350 0.000 1.085 263 L CA 1.320 55.971 54.840 -0.315 0.000 0.755 263 L CB -0.621 41.253 42.059 -0.308 0.000 0.904 263 L HN 0.373 nan 8.230 nan 0.000 0.435 264 A N 0.532 123.238 122.820 -0.190 0.000 1.858 264 A HA -0.271 4.070 4.320 0.035 0.000 0.216 264 A C 2.629 180.200 177.584 -0.022 0.000 1.190 264 A CA 2.514 54.518 52.037 -0.055 0.000 0.617 264 A CB -0.776 18.275 19.000 0.086 0.000 0.827 264 A HN 0.342 nan 8.150 nan 0.000 0.443 265 K N -0.549 119.825 120.400 -0.043 0.000 2.097 265 K HA 0.200 4.541 4.320 0.035 0.000 0.206 265 K C 2.390 178.942 176.600 -0.079 0.000 1.049 265 K CA 1.918 58.181 56.287 -0.040 0.000 0.933 265 K CB -1.416 31.063 32.500 -0.035 0.000 0.717 265 K HN 0.911 nan 8.250 nan 0.000 0.442 266 A N 0.076 122.802 122.820 -0.156 0.000 1.865 266 A HA -0.060 4.281 4.320 0.035 0.000 0.217 266 A C 2.369 179.826 177.584 -0.210 0.000 1.191 266 A CA 1.762 53.661 52.037 -0.230 0.000 0.623 266 A CB -0.689 18.092 19.000 -0.365 0.000 0.826 266 A HN 0.615 nan 8.150 nan 0.000 0.444 267 Y N 0.032 120.242 120.300 -0.151 0.000 2.181 267 Y HA -0.148 4.422 4.550 0.032 0.000 0.288 267 Y C 3.197 179.037 175.900 -0.099 0.000 1.146 267 Y CA 1.167 59.190 58.100 -0.128 0.000 1.164 267 Y CB -0.786 37.578 38.460 -0.160 0.000 0.982 267 Y HN 0.363 nan 8.280 nan 0.000 0.515 268 S N -0.149 115.591 115.700 0.066 0.000 2.348 268 S HA -0.172 4.319 4.470 0.035 0.000 0.221 268 S C 2.282 176.866 174.600 -0.026 0.000 1.033 268 S CA 1.829 60.033 58.200 0.006 0.000 1.010 268 S CB -0.911 62.289 63.200 0.000 0.000 0.891 268 S HN 0.325 nan 8.310 nan 0.000 0.442 269 V N 0.034 119.927 119.914 -0.035 0.000 2.594 269 V HA -0.074 4.067 4.120 0.035 0.000 0.253 269 V C 1.934 177.999 176.094 -0.049 0.000 1.069 269 V CA 1.875 64.149 62.300 -0.042 0.000 1.082 269 V CB -1.138 30.656 31.823 -0.049 0.000 0.680 269 V HN 0.522 nan 8.190 nan 0.000 0.469 270 Q N 0.804 120.575 119.800 -0.048 0.000 2.444 270 Q HA 0.301 4.662 4.340 0.035 0.000 0.206 270 Q C 1.777 177.761 176.000 -0.027 0.000 0.948 270 Q CA 0.620 56.398 55.803 -0.043 0.000 0.946 270 Q CB 0.310 29.025 28.738 -0.038 0.000 1.027 270 Q HN 0.944 nan 8.270 nan 0.000 0.513 271 G N 1.424 110.201 108.800 -0.039 0.000 2.176 271 G HA2 -0.242 3.739 3.960 0.035 0.000 0.253 271 G HA3 -0.242 3.739 3.960 0.035 0.000 0.253 271 G C 0.049 174.901 174.900 -0.080 0.000 0.979 271 G CA 0.196 45.255 45.100 -0.068 0.000 0.641 271 G HN 0.377 nan 8.290 nan 0.000 0.530 272 D N 1.437 121.824 120.400 -0.022 0.000 2.688 272 D HA 0.234 4.895 4.640 0.035 0.000 0.228 272 D C 1.968 178.218 176.300 -0.083 0.000 1.116 272 D CA 0.330 54.314 54.000 -0.027 0.000 1.023 272 D CB -0.246 40.589 40.800 0.059 0.000 1.100 272 D HN 0.688 nan 8.370 nan 0.000 0.487 273 K N 0.126 120.386 120.400 -0.233 0.000 2.074 273 K HA -0.191 4.150 4.320 0.035 0.000 0.209 273 K C 1.688 178.164 176.600 -0.206 0.000 1.048 273 K CA 1.083 57.173 56.287 -0.328 0.000 0.926 273 K CB -0.431 31.694 32.500 -0.625 0.000 0.713 273 K HN 0.338 nan 8.250 nan 0.000 0.444 274 W N 1.340 122.637 121.300 -0.005 0.000 2.381 274 W HA 0.022 4.706 4.660 0.039 0.000 0.301 274 W C 2.772 179.282 176.519 -0.015 0.000 1.205 274 W CA 0.369 57.709 57.345 -0.008 0.000 1.285 274 W CB -0.093 29.356 29.460 -0.018 0.000 1.133 274 W HN 0.089 nan 8.180 nan 0.000 0.521 275 R N 0.954 121.544 120.500 0.150 0.000 2.081 275 R HA -0.160 4.201 4.340 0.035 0.000 0.235 275 R C 2.256 178.615 176.300 0.099 0.000 1.131 275 R CA 1.734 57.836 56.100 0.005 0.000 0.960 275 R CB -0.560 29.542 30.300 -0.329 0.000 0.856 275 R HN 0.134 nan 8.270 nan 0.000 0.436 276 A N 1.096 123.958 122.820 0.071 0.000 1.933 276 A HA -0.165 4.176 4.320 0.035 0.000 0.218 276 A C 2.008 179.711 177.584 0.198 0.000 1.175 276 A CA 1.187 53.309 52.037 0.141 0.000 0.628 276 A CB -0.571 18.479 19.000 0.084 0.000 0.814 276 A HN 0.384 nan 8.150 nan 0.000 0.444 277 L N 0.260 121.600 121.223 0.194 0.000 2.017 277 L HA -0.039 4.323 4.340 0.035 0.000 0.208 277 L C 2.411 179.402 176.870 0.202 0.000 1.073 277 L CA 2.405 57.378 54.840 0.222 0.000 0.745 277 L CB -1.293 40.963 42.059 0.328 0.000 0.894 277 L HN 0.306 nan 8.230 nan 0.000 0.432 278 G N -1.580 107.333 108.800 0.188 0.000 2.476 278 G HA2 -0.362 3.620 3.960 0.035 0.000 0.218 278 G HA3 -0.362 3.620 3.960 0.035 0.000 0.218 278 G C 1.468 176.415 174.900 0.078 0.000 1.164 278 G CA 1.268 46.429 45.100 0.101 0.000 0.768 278 G HN 0.478 nan 8.290 nan 0.000 0.560 279 Y N 1.272 121.602 120.300 0.050 0.000 2.181 279 Y HA 0.016 4.588 4.550 0.037 0.000 0.288 279 Y C 3.199 179.135 175.900 0.060 0.000 1.146 279 Y CA 1.007 59.144 58.100 0.063 0.000 1.164 279 Y CB -0.504 38.017 38.460 0.101 0.000 0.982 279 Y HN 0.271 nan 8.280 nan 0.000 0.515 280 A N 0.367 123.326 122.820 0.231 0.000 1.917 280 A HA -0.224 4.117 4.320 0.035 0.000 0.219 280 A C 2.272 179.915 177.584 0.099 0.000 1.182 280 A CA 1.893 54.020 52.037 0.151 0.000 0.633 280 A CB -0.415 18.676 19.000 0.153 0.000 0.819 280 A HN 0.243 nan 8.150 nan 0.000 0.448 281 K N -0.111 120.353 120.400 0.105 0.000 2.002 281 K HA -0.059 4.283 4.320 0.035 0.000 0.209 281 K C 2.331 178.941 176.600 0.016 0.000 1.048 281 K CA 1.402 57.734 56.287 0.075 0.000 0.930 281 K CB -1.053 31.497 32.500 0.082 0.000 0.714 281 K HN 0.448 nan 8.250 nan 0.000 0.438 282 A N 1.835 124.651 122.820 -0.006 0.000 1.883 282 A HA -0.145 4.197 4.320 0.035 0.000 0.217 282 A C 2.364 179.935 177.584 -0.021 0.000 1.186 282 A CA 1.484 53.495 52.037 -0.044 0.000 0.624 282 A CB -0.730 18.202 19.000 -0.112 0.000 0.822 282 A HN 0.224 nan 8.150 nan 0.000 0.444 283 I N 0.007 120.588 120.570 0.018 0.000 2.286 283 I HA -0.265 3.927 4.170 0.035 0.000 0.248 283 I C 2.514 178.626 176.117 -0.008 0.000 1.115 283 I CA 1.458 62.774 61.300 0.027 0.000 1.392 283 I CB -0.465 37.576 38.000 0.069 0.000 1.065 283 I HN 0.454 nan 8.210 nan 0.000 0.418 284 N N 1.510 120.196 118.700 -0.023 0.000 2.142 284 N HA -0.149 4.613 4.740 0.035 0.000 0.186 284 N C 1.897 177.357 175.510 -0.083 0.000 1.023 284 N CA 1.722 54.729 53.050 -0.072 0.000 0.852 284 N CB 0.048 38.465 38.487 -0.117 0.000 0.998 284 N HN 0.336 nan 8.380 nan 0.000 0.424 285 A N 1.513 124.294 122.820 -0.066 0.000 1.902 285 A HA -0.060 4.281 4.320 0.035 0.000 0.217 285 A C 2.547 180.094 177.584 -0.063 0.000 1.181 285 A CA 0.943 52.937 52.037 -0.071 0.000 0.623 285 A CB -0.743 18.222 19.000 -0.059 0.000 0.818 285 A HN 0.337 nan 8.150 nan 0.000 0.443 286 L N -0.555 120.640 121.223 -0.048 0.000 2.017 286 L HA -0.199 4.162 4.340 0.035 0.000 0.208 286 L C 3.136 179.983 176.870 -0.039 0.000 1.073 286 L CA 1.896 56.713 54.840 -0.038 0.000 0.745 286 L CB -0.656 41.389 42.059 -0.023 0.000 0.894 286 L HN 0.484 nan 8.230 nan 0.000 0.432 287 K N -0.697 119.679 120.400 -0.040 0.000 2.362 287 K HA -0.052 4.289 4.320 0.035 0.000 0.200 287 K C 1.903 178.468 176.600 -0.057 0.000 1.046 287 K CA 1.652 57.914 56.287 -0.041 0.000 0.952 287 K CB -0.639 31.838 32.500 -0.039 0.000 0.753 287 K HN 0.314 nan 8.250 nan 0.000 0.466 288 S N -1.523 114.132 115.700 -0.074 0.000 2.540 288 S HA 0.391 4.883 4.470 0.035 0.000 0.218 288 S C 0.605 175.159 174.600 -0.076 0.000 0.977 288 S CA -0.063 58.082 58.200 -0.092 0.000 0.918 288 S CB -0.369 62.749 63.200 -0.135 0.000 0.806 288 S HN 0.638 nan 8.310 nan 0.000 0.496 289 F N 0.073 119.987 119.950 -0.060 0.000 2.370 289 F HA 0.579 5.127 4.527 0.035 0.000 0.324 289 F C 1.630 177.406 175.800 -0.041 0.000 1.116 289 F CA -0.396 57.574 58.000 -0.050 0.000 1.123 289 F CB -0.705 38.267 39.000 -0.045 0.000 1.238 289 F HN 0.472 nan 8.300 nan 0.000 0.536 290 H N -0.057 118.991 119.070 -0.035 0.000 2.548 290 H HA 0.555 5.132 4.556 0.035 0.000 0.268 290 H C 0.747 176.062 175.328 -0.023 0.000 0.975 290 H CA 1.761 57.792 56.048 -0.028 0.000 1.195 290 H CB -0.737 29.010 29.762 -0.026 0.000 1.397 290 H HN 1.305 nan 8.280 nan 0.000 0.572 291 K N 0.686 121.073 120.400 -0.022 0.000 2.532 291 K HA 0.596 4.937 4.320 0.035 0.000 0.265 291 K C -3.235 173.356 176.600 -0.016 0.000 0.948 291 K CA -1.582 54.694 56.287 -0.017 0.000 0.842 291 K CB 0.498 32.989 32.500 -0.015 0.000 1.392 291 K HN 0.252 nan 8.250 nan 0.000 0.436 292 P HA 0.135 nan 4.420 nan 0.000 0.262 292 P C -0.459 176.836 177.300 -0.008 0.000 1.182 292 P CA -0.415 62.680 63.100 -0.008 0.000 0.761 292 P CB 0.592 32.289 31.700 -0.005 0.000 0.795 293 V N 2.744 122.654 119.914 -0.008 0.000 2.530 293 V HA 0.478 4.619 4.120 0.035 0.000 0.282 293 V C 1.321 177.417 176.094 0.003 0.000 1.048 293 V CA 1.121 63.417 62.300 -0.007 0.000 0.997 293 V CB 0.109 31.925 31.823 -0.012 0.000 0.987 293 V HN 0.801 nan 8.190 nan 0.000 0.477 294 T N 1.083 115.640 114.554 0.006 0.000 3.967 294 T HA 0.688 5.059 4.350 0.035 0.000 0.262 294 T C 0.092 174.807 174.700 0.025 0.000 0.966 294 T CA 0.550 62.660 62.100 0.016 0.000 1.169 294 T CB -0.104 68.770 68.868 0.011 0.000 1.038 294 T HN 1.138 nan 8.240 nan 0.000 0.541 295 S N -0.359 115.361 115.700 0.033 0.000 2.579 295 S HA 0.519 5.010 4.470 0.035 0.000 0.290 295 S C 0.156 174.800 174.600 0.074 0.000 1.123 295 S CA -0.436 57.797 58.200 0.055 0.000 0.894 295 S CB 0.159 63.380 63.200 0.034 0.000 1.095 295 S HN 0.596 nan 8.310 nan 0.000 0.450 296 Y N 1.885 122.182 120.300 -0.005 0.000 2.097 296 Y HA -0.072 4.499 4.550 0.035 0.000 0.282 296 Y C 2.875 178.769 175.900 -0.009 0.000 1.152 296 Y CA 3.942 62.038 58.100 -0.007 0.000 1.136 296 Y CB -0.628 37.829 38.460 -0.005 0.000 0.975 296 Y HN 0.901 nan 8.280 nan 0.000 0.498 297 Q N 0.783 120.563 119.800 -0.034 0.000 2.170 297 Q HA -0.232 4.129 4.340 0.035 0.000 0.203 297 Q C 2.173 178.093 176.000 -0.133 0.000 0.976 297 Q CA 1.847 57.578 55.803 -0.120 0.000 0.858 297 Q CB -1.062 27.679 28.738 0.005 0.000 0.907 297 Q HN 0.799 nan 8.270 nan 0.000 0.433 298 E N -0.776 119.376 120.200 -0.080 0.000 2.268 298 E HA 0.009 4.380 4.350 0.035 0.000 0.195 298 E C 2.047 178.588 176.600 -0.098 0.000 0.995 298 E CA 0.817 57.176 56.400 -0.068 0.000 0.836 298 E CB -0.159 29.520 29.700 -0.034 0.000 0.763 298 E HN 0.659 nan 8.360 nan 0.000 0.491 299 A N 0.182 122.915 122.820 -0.146 0.000 1.878 299 A HA -0.095 4.247 4.320 0.035 0.000 0.213 299 A C 2.396 179.863 177.584 -0.196 0.000 1.192 299 A CA 0.909 52.853 52.037 -0.156 0.000 0.619 299 A CB -0.681 18.226 19.000 -0.156 0.000 0.837 299 A HN 0.496 nan 8.150 nan 0.000 0.446 300 C N 0.651 119.768 119.300 -0.304 0.000 2.425 300 C HA -0.094 4.387 4.460 0.035 0.000 0.277 300 C C 3.325 178.220 174.990 -0.158 0.000 1.280 300 C CA 1.311 60.172 59.018 -0.261 0.000 1.744 300 C CB -1.350 26.179 27.740 -0.351 0.000 1.989 300 C HN 0.777 nan 8.230 nan 0.000 0.491 301 S N 1.176 116.793 115.700 -0.138 0.000 2.400 301 S HA -0.071 4.420 4.470 0.035 0.000 0.232 301 S C 0.586 175.140 174.600 -0.077 0.000 1.025 301 S CA 0.889 59.035 58.200 -0.091 0.000 0.993 301 S CB -0.879 62.276 63.200 -0.075 0.000 0.808 301 S HN 0.654 nan 8.310 nan 0.000 0.478 302 I N 4.491 125.011 120.570 -0.084 0.000 2.533 302 I HA 0.187 4.378 4.170 0.035 0.000 0.284 302 I C -2.158 173.918 176.117 -0.068 0.000 1.109 302 I CA -2.118 59.140 61.300 -0.071 0.000 1.412 302 I CB 0.374 38.331 38.000 -0.071 0.000 1.396 302 I HN 0.110 nan 8.210 nan 0.000 0.543 303 P HA 0.094 nan 4.420 nan 0.000 0.271 303 P C 0.645 177.916 177.300 -0.047 0.000 1.233 303 P CA 0.377 63.448 63.100 -0.049 0.000 0.764 303 P CB 1.120 32.796 31.700 -0.040 0.000 0.825 304 G N 2.735 111.507 108.800 -0.048 0.000 2.211 304 G HA2 -0.164 3.817 3.960 0.035 0.000 0.201 304 G HA3 -0.164 3.817 3.960 0.035 0.000 0.201 304 G C -0.303 174.557 174.900 -0.066 0.000 0.997 304 G CA -0.455 44.618 45.100 -0.044 0.000 0.652 304 G HN 0.453 nan 8.290 nan 0.000 0.500 305 I N 1.903 122.426 120.570 -0.078 0.000 2.410 305 I HA 0.690 4.881 4.170 0.035 0.000 0.286 305 I C 0.854 176.909 176.117 -0.102 0.000 1.009 305 I CA -0.149 61.093 61.300 -0.098 0.000 1.111 305 I CB 1.560 39.499 38.000 -0.101 0.000 1.262 305 I HN 0.235 nan 8.210 nan 0.000 0.443 306 G N 3.140 111.881 108.800 -0.099 0.000 2.753 306 G HA2 0.567 4.548 3.960 0.035 0.000 0.285 306 G HA3 0.567 4.548 3.960 0.035 0.000 0.285 306 G C 0.798 175.655 174.900 -0.072 0.000 1.344 306 G CA 0.070 45.121 45.100 -0.082 0.000 1.050 306 G HN 0.579 nan 8.290 nan 0.000 0.532 307 K N -0.414 119.970 120.400 -0.027 0.000 2.009 307 K HA -0.120 4.221 4.320 0.035 0.000 0.210 307 K C 2.382 179.031 176.600 0.081 0.000 1.049 307 K CA 1.969 58.290 56.287 0.056 0.000 0.929 307 K CB -0.822 31.733 32.500 0.091 0.000 0.714 307 K HN 0.424 nan 8.250 nan 0.000 0.440 308 R N -0.703 119.816 120.500 0.031 0.000 2.094 308 R HA -0.085 4.276 4.340 0.035 0.000 0.239 308 R C 2.427 178.731 176.300 0.007 0.000 1.137 308 R CA 1.850 57.966 56.100 0.026 0.000 0.943 308 R CB -0.784 29.515 30.300 -0.002 0.000 0.850 308 R HN 0.552 nan 8.270 nan 0.000 0.433 309 M N 0.685 120.247 119.600 -0.063 0.000 2.086 309 M HA -0.042 4.459 4.480 0.035 0.000 0.261 309 M C 2.171 178.454 176.300 -0.027 0.000 1.067 309 M CA 1.852 57.090 55.300 -0.104 0.000 1.116 309 M CB -0.560 31.932 32.600 -0.180 0.000 1.348 309 M HN 0.179 nan 8.290 nan 0.000 0.407 310 A N -0.724 122.084 122.820 -0.021 0.000 1.902 310 A HA -0.245 4.096 4.320 0.035 0.000 0.217 310 A C 2.116 179.807 177.584 0.179 0.000 1.181 310 A CA 2.074 54.112 52.037 0.002 0.000 0.623 310 A CB -1.076 17.799 19.000 -0.208 0.000 0.818 310 A HN 0.678 nan 8.150 nan 0.000 0.443 311 E N -0.068 120.283 120.200 0.252 0.000 2.171 311 E HA -0.248 4.124 4.350 0.035 0.000 0.197 311 E C 1.842 178.516 176.600 0.124 0.000 0.997 311 E CA 1.655 58.187 56.400 0.221 0.000 0.810 311 E CB -0.084 29.705 29.700 0.149 0.000 0.738 311 E HN 0.661 nan 8.360 nan 0.000 0.467 312 K N -0.178 120.282 120.400 0.099 0.000 2.186 312 K HA 0.019 4.360 4.320 0.035 0.000 0.202 312 K C 2.123 178.771 176.600 0.080 0.000 1.052 312 K CA 0.749 57.089 56.287 0.088 0.000 0.965 312 K CB 0.104 32.663 32.500 0.100 0.000 0.746 312 K HN 0.221 nan 8.250 nan 0.000 0.457 313 I N 1.364 121.978 120.570 0.074 0.000 2.315 313 I HA -0.261 3.930 4.170 0.035 0.000 0.248 313 I C 2.955 179.116 176.117 0.072 0.000 1.117 313 I CA 0.947 62.283 61.300 0.060 0.000 1.404 313 I CB -0.706 37.316 38.000 0.037 0.000 1.071 313 I HN 0.105 nan 8.210 nan 0.000 0.419 314 I N 0.604 121.238 120.570 0.106 0.000 2.127 314 I HA -0.316 3.875 4.170 0.035 0.000 0.241 314 I C 2.602 178.753 176.117 0.058 0.000 1.075 314 I CA 2.560 63.919 61.300 0.098 0.000 1.334 314 I CB -1.218 36.849 38.000 0.112 0.000 1.040 314 I HN 0.383 nan 8.210 nan 0.000 0.405 315 E N 0.683 120.915 120.200 0.053 0.000 2.110 315 E HA -0.192 4.179 4.350 0.035 0.000 0.193 315 E C 2.328 178.951 176.600 0.038 0.000 0.988 315 E CA 2.003 58.427 56.400 0.040 0.000 0.804 315 E CB -0.398 29.328 29.700 0.043 0.000 0.745 315 E HN 0.762 nan 8.360 nan 0.000 0.458 316 I N 0.548 121.145 120.570 0.044 0.000 2.530 316 I HA -0.149 4.043 4.170 0.035 0.000 0.257 316 I C 2.187 178.322 176.117 0.030 0.000 1.179 316 I CA 1.442 62.765 61.300 0.038 0.000 1.440 316 I CB -0.792 37.234 38.000 0.043 0.000 1.087 316 I HN 0.172 nan 8.210 nan 0.000 0.440 317 L N -0.480 120.763 121.223 0.032 0.000 2.445 317 L HA 0.192 4.553 4.340 0.035 0.000 0.207 317 L C 2.949 179.833 176.870 0.022 0.000 1.053 317 L CA 1.065 55.921 54.840 0.026 0.000 0.841 317 L CB -0.667 41.410 42.059 0.030 0.000 1.074 317 L HN 0.477 nan 8.230 nan 0.000 0.479 318 E N 0.281 120.496 120.200 0.024 0.000 2.358 318 E HA 0.038 4.409 4.350 0.035 0.000 0.195 318 E C 1.899 178.507 176.600 0.014 0.000 1.010 318 E CA 1.393 57.803 56.400 0.017 0.000 0.856 318 E CB -0.338 29.370 29.700 0.014 0.000 0.795 318 E HN 0.634 nan 8.360 nan 0.000 0.504 319 S N -2.070 113.640 115.700 0.017 0.000 2.663 319 S HA 0.482 4.973 4.470 0.035 0.000 0.247 319 S C 2.088 176.696 174.600 0.013 0.000 1.074 319 S CA 0.966 59.174 58.200 0.014 0.000 0.955 319 S CB 0.425 63.635 63.200 0.017 0.000 0.901 319 S HN 1.525 nan 8.310 nan 0.000 0.505 320 G N -0.889 107.920 108.800 0.016 0.000 2.184 320 G HA2 0.201 4.182 3.960 0.035 0.000 0.264 320 G HA3 0.201 4.182 3.960 0.035 0.000 0.264 320 G C 0.244 175.153 174.900 0.014 0.000 0.975 320 G CA 1.052 46.161 45.100 0.014 0.000 0.642 320 G HN 2.045 nan 8.290 nan 0.000 0.536 321 H N -1.843 117.236 119.070 0.016 0.000 3.046 321 H HA 0.867 5.444 4.556 0.035 0.000 0.363 321 H C -0.915 174.427 175.328 0.023 0.000 1.203 321 H CA -0.179 55.877 56.048 0.014 0.000 1.169 321 H CB 1.609 31.374 29.762 0.004 0.000 1.851 321 H HN 1.093 nan 8.280 nan 0.000 0.546 322 L N 3.040 124.278 121.223 0.026 0.000 2.264 322 L HA 0.595 4.956 4.340 0.035 0.000 0.287 322 L C 1.799 178.690 176.870 0.035 0.000 1.039 322 L CA 0.359 55.224 54.840 0.042 0.000 0.829 322 L CB 0.411 42.504 42.059 0.058 0.000 1.211 322 L HN 1.054 nan 8.230 nan 0.000 0.427 323 R N 3.521 124.049 120.500 0.046 0.000 2.139 323 R HA -0.207 4.154 4.340 0.035 0.000 0.243 323 R C 1.775 178.132 176.300 0.095 0.000 1.145 323 R CA 2.047 58.179 56.100 0.054 0.000 0.976 323 R CB -1.107 29.244 30.300 0.085 0.000 0.866 323 R HN 0.715 nan 8.270 nan 0.000 0.449 324 K N 0.611 121.076 120.400 0.108 0.000 2.147 324 K HA 0.060 4.401 4.320 0.035 0.000 0.205 324 K C 1.994 178.633 176.600 0.065 0.000 1.049 324 K CA 1.335 57.698 56.287 0.126 0.000 0.936 324 K CB -0.338 32.234 32.500 0.119 0.000 0.722 324 K HN 0.513 nan 8.250 nan 0.000 0.446 325 L N -0.164 121.068 121.223 0.016 0.000 2.141 325 L HA -0.113 4.248 4.340 0.035 0.000 0.209 325 L C 2.168 178.997 176.870 -0.070 0.000 1.094 325 L CA 1.673 56.494 54.840 -0.031 0.000 0.763 325 L CB -0.999 41.044 42.059 -0.026 0.000 0.908 325 L HN 0.422 nan 8.230 nan 0.000 0.437 326 D N -2.148 118.179 120.400 -0.121 0.000 2.358 326 D HA -0.111 4.550 4.640 0.035 0.000 0.241 326 D C 1.362 177.417 176.300 -0.408 0.000 1.094 326 D CA 0.467 54.318 54.000 -0.248 0.000 0.907 326 D CB -0.360 40.260 40.800 -0.300 0.000 0.893 326 D HN 0.421 nan 8.370 nan 0.000 0.528 327 H N -1.332 117.719 119.070 -0.032 0.000 2.916 327 H HA 0.302 4.878 4.556 0.035 0.000 0.262 327 H C 0.147 175.440 175.328 -0.058 0.000 1.178 327 H CA -0.404 55.624 56.048 -0.033 0.000 1.090 327 H CB 0.600 30.350 29.762 -0.019 0.000 1.657 327 H HN 0.365 nan 8.280 nan 0.000 0.601 328 I N 1.691 122.258 120.570 -0.004 0.000 2.496 328 I HA -0.042 4.149 4.170 0.035 0.000 0.285 328 I C 1.119 177.199 176.117 -0.061 0.000 1.080 328 I CA 0.049 61.306 61.300 -0.071 0.000 1.404 328 I CB 0.864 38.791 38.000 -0.123 0.000 1.403 328 I HN 0.031 nan 8.210 nan 0.000 0.539 329 S N 4.544 120.198 115.700 -0.076 0.000 2.558 329 S HA -0.076 4.415 4.470 0.035 0.000 0.287 329 S C 1.407 175.959 174.600 -0.080 0.000 1.321 329 S CA -0.197 57.962 58.200 -0.069 0.000 1.048 329 S CB 0.419 63.559 63.200 -0.100 0.000 0.844 329 S HN 0.740 nan 8.310 nan 0.000 0.512 330 E N 2.573 122.748 120.200 -0.042 0.000 2.338 330 E HA -0.094 4.277 4.350 0.035 0.000 0.197 330 E C 1.749 178.318 176.600 -0.052 0.000 1.007 330 E CA 1.117 57.503 56.400 -0.023 0.000 0.849 330 E CB -0.301 29.417 29.700 0.029 0.000 0.774 330 E HN 0.697 nan 8.360 nan 0.000 0.506 331 S N 0.937 116.537 115.700 -0.166 0.000 2.423 331 S HA -0.100 4.391 4.470 0.035 0.000 0.231 331 S C 2.098 176.462 174.600 -0.393 0.000 1.014 331 S CA 0.727 58.623 58.200 -0.506 0.000 0.965 331 S CB -0.511 62.094 63.200 -0.991 0.000 0.785 331 S HN 0.163 nan 8.310 nan 0.000 0.495 332 V N 3.504 123.267 119.914 -0.252 0.000 2.250 332 V HA -0.143 3.998 4.120 0.035 0.000 0.250 332 V C -0.235 175.768 176.094 -0.152 0.000 1.060 332 V CA 2.343 64.527 62.300 -0.194 0.000 1.030 332 V CB -1.853 29.873 31.823 -0.161 0.000 0.643 332 V HN 0.403 nan 8.190 nan 0.000 0.445 333 P HA -0.090 nan 4.420 nan 0.000 0.216 333 P C 1.845 179.068 177.300 -0.128 0.000 1.150 333 P CA 1.179 64.225 63.100 -0.090 0.000 0.837 333 P CB -0.051 31.613 31.700 -0.061 0.000 0.786 334 V N -0.700 119.107 119.914 -0.178 0.000 2.453 334 V HA -0.180 3.961 4.120 0.035 0.000 0.247 334 V C 2.369 178.172 176.094 -0.485 0.000 1.048 334 V CA 1.449 63.536 62.300 -0.356 0.000 1.049 334 V CB -1.161 30.550 31.823 -0.188 0.000 0.672 334 V HN 0.075 nan 8.190 nan 0.000 0.457 335 L N -0.003 121.062 121.223 -0.263 0.000 2.083 335 L HA -0.196 4.165 4.340 0.035 0.000 0.209 335 L C 2.581 179.446 176.870 -0.008 0.000 1.083 335 L CA 1.979 56.761 54.840 -0.097 0.000 0.752 335 L CB -0.558 41.436 42.059 -0.108 0.000 0.899 335 L HN 0.444 nan 8.230 nan 0.000 0.433 336 E N 0.648 120.822 120.200 -0.044 0.000 2.072 336 E HA -0.265 4.106 4.350 0.035 0.000 0.191 336 E C 2.258 178.916 176.600 0.097 0.000 0.985 336 E CA 1.046 57.457 56.400 0.019 0.000 0.801 336 E CB -0.003 29.693 29.700 -0.006 0.000 0.750 336 E HN 0.295 nan 8.360 nan 0.000 0.452 337 L N 0.353 121.607 121.223 0.051 0.000 2.012 337 L HA -0.158 4.204 4.340 0.035 0.000 0.210 337 L C 2.106 179.211 176.870 0.392 0.000 1.073 337 L CA 1.801 56.742 54.840 0.168 0.000 0.748 337 L CB -0.581 41.469 42.059 -0.014 0.000 0.891 337 L HN 0.240 nan 8.230 nan 0.000 0.431 338 F N -0.515 119.569 119.950 0.223 0.000 2.113 338 F HA -0.208 4.335 4.527 0.027 0.000 0.297 338 F C 2.616 178.598 175.800 0.305 0.000 1.103 338 F CA 0.742 58.927 58.000 0.309 0.000 1.248 338 F CB -0.623 38.619 39.000 0.403 0.000 0.999 338 F HN 0.325 nan 8.300 nan 0.000 0.475 339 S N -0.415 115.514 115.700 0.381 0.000 2.603 339 S HA -0.084 4.407 4.470 0.035 0.000 0.229 339 S C 1.086 175.794 174.600 0.180 0.000 0.972 339 S CA 0.545 58.870 58.200 0.209 0.000 0.935 339 S CB -0.493 62.765 63.200 0.097 0.000 0.769 339 S HN 0.251 nan 8.310 nan 0.000 0.536 340 N N 1.027 119.887 118.700 0.266 0.000 2.336 340 N HA 0.334 5.095 4.740 0.035 0.000 0.189 340 N C -0.248 175.401 175.510 0.231 0.000 1.113 340 N CA 0.037 53.196 53.050 0.182 0.000 0.858 340 N CB 0.009 38.579 38.487 0.137 0.000 0.970 340 N HN 0.528 nan 8.380 nan 0.000 0.471 341 I N 0.561 121.374 120.570 0.405 0.000 2.416 341 I HA 0.044 4.235 4.170 0.035 0.000 0.288 341 I C 0.265 176.599 176.117 0.361 0.000 1.051 341 I CA -0.722 60.850 61.300 0.453 0.000 1.375 341 I CB 0.582 38.860 38.000 0.463 0.000 1.407 341 I HN 0.067 nan 8.210 nan 0.000 0.516 342 W N 6.970 128.430 121.300 0.266 0.000 2.347 342 W HA 0.266 4.948 4.660 0.037 0.000 0.333 342 W C 1.275 177.896 176.519 0.170 0.000 1.383 342 W CA 1.574 59.057 57.345 0.231 0.000 1.283 342 W CB 0.482 30.166 29.460 0.373 0.000 1.253 342 W HN 0.794 nan 8.180 nan 0.000 0.563 343 G N 2.953 111.724 108.800 -0.049 0.000 2.195 343 G HA2 -0.074 3.907 3.960 0.035 0.000 0.224 343 G HA3 -0.074 3.907 3.960 0.035 0.000 0.224 343 G C -0.264 174.625 174.900 -0.019 0.000 0.990 343 G CA -0.225 44.900 45.100 0.041 0.000 0.639 343 G HN 1.254 nan 8.290 nan 0.000 0.514 344 A N 0.052 122.865 122.820 -0.011 0.000 2.318 344 A HA 0.924 5.265 4.320 0.035 0.000 0.317 344 A C 0.614 178.141 177.584 -0.095 0.000 1.159 344 A CA 0.773 52.767 52.037 -0.072 0.000 0.799 344 A CB 1.401 20.431 19.000 0.049 0.000 1.194 344 A HN 1.631 nan 8.150 nan 0.000 0.479 345 G N -0.155 108.555 108.800 -0.151 0.000 2.990 345 G HA2 0.464 4.445 3.960 0.035 0.000 0.208 345 G HA3 0.464 4.445 3.960 0.035 0.000 0.208 345 G C 1.097 175.936 174.900 -0.102 0.000 1.334 345 G CA 0.523 45.550 45.100 -0.121 0.000 1.024 345 G HN 1.102 nan 8.290 nan 0.000 0.574 346 T N -1.104 113.396 114.554 -0.089 0.000 2.788 346 T HA -0.090 4.281 4.350 0.035 0.000 0.268 346 T C 2.001 176.649 174.700 -0.086 0.000 1.044 346 T CA 1.480 63.539 62.100 -0.068 0.000 1.139 346 T CB -0.162 68.663 68.868 -0.071 0.000 0.867 346 T HN 0.243 nan 8.240 nan 0.000 0.454 347 K N 1.056 121.385 120.400 -0.118 0.000 2.057 347 K HA -0.026 4.316 4.320 0.035 0.000 0.207 347 K C 2.599 179.078 176.600 -0.202 0.000 1.049 347 K CA 1.728 57.937 56.287 -0.130 0.000 0.931 347 K CB -1.228 31.196 32.500 -0.128 0.000 0.714 347 K HN 0.482 nan 8.250 nan 0.000 0.440 348 T N 1.442 115.805 114.554 -0.318 0.000 2.777 348 T HA -0.072 4.299 4.350 0.035 0.000 0.266 348 T C 2.005 176.332 174.700 -0.622 0.000 1.040 348 T CA 1.385 63.099 62.100 -0.644 0.000 1.141 348 T CB -0.239 68.114 68.868 -0.858 0.000 0.868 348 T HN 0.316 nan 8.240 nan 0.000 0.444 349 A N 1.674 124.355 122.820 -0.230 0.000 1.883 349 A HA -0.208 4.133 4.320 0.035 0.000 0.217 349 A C 2.292 180.048 177.584 0.285 0.000 1.186 349 A CA 1.654 53.814 52.037 0.205 0.000 0.624 349 A CB -0.707 18.440 19.000 0.245 0.000 0.822 349 A HN 0.562 nan 8.150 nan 0.000 0.444 350 Q N -1.369 118.495 119.800 0.107 0.000 2.119 350 Q HA -0.144 4.217 4.340 0.035 0.000 0.201 350 Q C 2.195 178.307 176.000 0.186 0.000 0.972 350 Q CA 1.491 57.378 55.803 0.140 0.000 0.847 350 Q CB -0.278 28.485 28.738 0.043 0.000 0.903 350 Q HN 0.819 nan 8.270 nan 0.000 0.433 351 M N -0.252 119.378 119.600 0.051 0.000 2.067 351 M HA -0.177 4.324 4.480 0.035 0.000 0.260 351 M C 1.368 177.813 176.300 0.241 0.000 1.069 351 M CA 1.541 56.874 55.300 0.056 0.000 1.117 351 M CB -0.076 32.451 32.600 -0.122 0.000 1.334 351 M HN 0.277 nan 8.290 nan 0.000 0.407 352 W N -0.106 121.260 121.300 0.110 0.000 2.338 352 W HA -0.235 4.448 4.660 0.038 0.000 0.304 352 W C 2.340 179.138 176.519 0.465 0.000 1.212 352 W CA 1.213 58.615 57.345 0.094 0.000 1.264 352 W CB -1.592 27.604 29.460 -0.439 0.000 1.142 352 W HN 0.403 nan 8.180 nan 0.000 0.512 353 Y N 1.327 121.995 120.300 0.614 0.000 2.200 353 Y HA -0.267 4.295 4.550 0.019 0.000 0.290 353 Y C 2.828 178.913 175.900 0.309 0.000 1.137 353 Y CA 2.490 60.880 58.100 0.484 0.000 1.163 353 Y CB -0.685 37.970 38.460 0.325 0.000 0.988 353 Y HN -0.145 nan 8.280 nan 0.000 0.518 354 Q N 0.746 120.792 119.800 0.411 0.000 2.181 354 Q HA -0.239 4.122 4.340 0.035 0.000 0.205 354 Q C 1.502 177.600 176.000 0.164 0.000 0.980 354 Q CA 1.963 57.917 55.803 0.252 0.000 0.862 354 Q CB -0.228 28.634 28.738 0.208 0.000 0.905 354 Q HN 0.679 nan 8.270 nan 0.000 0.429 355 Q N -1.353 118.595 119.800 0.247 0.000 2.482 355 Q HA 0.109 4.470 4.340 0.035 0.000 0.209 355 Q C 0.797 176.790 176.000 -0.012 0.000 0.961 355 Q CA 0.477 56.389 55.803 0.183 0.000 0.945 355 Q CB 0.321 29.297 28.738 0.396 0.000 1.012 355 Q HN 0.601 nan 8.270 nan 0.000 0.515 356 G N 0.442 109.223 108.800 -0.031 0.000 2.175 356 G HA2 -0.261 3.721 3.960 0.035 0.000 0.244 356 G HA3 -0.261 3.721 3.960 0.035 0.000 0.244 356 G C -0.105 174.682 174.900 -0.188 0.000 0.982 356 G CA -0.513 44.475 45.100 -0.187 0.000 0.641 356 G HN 0.279 nan 8.290 nan 0.000 0.527 357 F N 0.619 120.570 119.950 0.003 0.000 2.529 357 F HA 0.573 5.112 4.527 0.020 0.000 0.365 357 F C 1.749 177.706 175.800 0.261 0.000 1.102 357 F CA 0.071 58.116 58.000 0.074 0.000 1.271 357 F CB 0.741 39.702 39.000 -0.065 0.000 1.120 357 F HN -0.103 nan 8.300 nan 0.000 0.579 358 R N 0.328 121.069 120.500 0.401 0.000 2.556 358 R HA 0.161 4.522 4.340 0.035 0.000 0.276 358 R C -0.363 176.072 176.300 0.225 0.000 0.931 358 R CA 0.259 56.502 56.100 0.239 0.000 1.061 358 R CB 0.448 30.775 30.300 0.044 0.000 1.432 358 R HN 0.673 nan 8.270 nan 0.000 0.547 359 S N -1.417 114.488 115.700 0.342 0.000 2.638 359 S HA 0.398 4.889 4.470 0.035 0.000 0.274 359 S C 0.818 175.548 174.600 0.217 0.000 1.157 359 S CA -0.819 57.514 58.200 0.220 0.000 0.826 359 S CB 1.193 64.437 63.200 0.074 0.000 1.139 359 S HN -0.036 nan 8.310 nan 0.000 0.474 360 L N 0.456 121.715 121.223 0.060 0.000 2.201 360 L HA 0.002 4.364 4.340 0.035 0.000 0.212 360 L C 2.716 179.517 176.870 -0.114 0.000 1.105 360 L CA 1.662 56.445 54.840 -0.096 0.000 0.775 360 L CB -0.560 41.355 42.059 -0.239 0.000 0.913 360 L HN 0.865 nan 8.230 nan 0.000 0.440 361 E N 0.777 120.941 120.200 -0.061 0.000 2.110 361 E HA -0.220 4.152 4.350 0.035 0.000 0.193 361 E C 1.644 178.218 176.600 -0.043 0.000 0.988 361 E CA 1.471 57.836 56.400 -0.058 0.000 0.804 361 E CB -0.043 29.633 29.700 -0.039 0.000 0.745 361 E HN 0.326 nan 8.360 nan 0.000 0.458 362 D N -0.041 120.363 120.400 0.006 0.000 2.117 362 D HA -0.137 4.524 4.640 0.035 0.000 0.197 362 D C 1.845 178.215 176.300 0.117 0.000 0.987 362 D CA 0.872 54.917 54.000 0.076 0.000 0.829 362 D CB -0.107 40.795 40.800 0.169 0.000 0.961 362 D HN 0.239 nan 8.370 nan 0.000 0.460 363 I N 0.724 121.202 120.570 -0.154 0.000 2.202 363 I HA -0.171 4.020 4.170 0.035 0.000 0.242 363 I C 2.470 178.368 176.117 -0.365 0.000 1.091 363 I CA 0.847 61.792 61.300 -0.593 0.000 1.368 363 I CB -0.918 36.547 38.000 -0.892 0.000 1.058 363 I HN 0.045 nan 8.210 nan 0.000 0.410 364 R N 1.117 121.475 120.500 -0.236 0.000 2.091 364 R HA -0.183 4.178 4.340 0.035 0.000 0.238 364 R C 2.411 178.645 176.300 -0.109 0.000 1.136 364 R CA 2.329 58.331 56.100 -0.165 0.000 0.959 364 R CB 0.007 30.230 30.300 -0.129 0.000 0.856 364 R HN 0.508 nan 8.270 nan 0.000 0.437 365 S N -1.338 114.319 115.700 -0.072 0.000 2.470 365 S HA 0.014 4.505 4.470 0.035 0.000 0.222 365 S C 1.531 176.126 174.600 -0.008 0.000 1.024 365 S CA 0.160 58.336 58.200 -0.041 0.000 0.931 365 S CB 0.406 63.584 63.200 -0.038 0.000 0.791 365 S HN 0.437 nan 8.310 nan 0.000 0.513 366 Q N 0.246 120.080 119.800 0.057 0.000 2.245 366 Q HA 0.513 4.874 4.340 0.035 0.000 0.250 366 Q C 0.438 176.578 176.000 0.233 0.000 0.830 366 Q CA 0.194 56.082 55.803 0.141 0.000 0.950 366 Q CB 0.885 29.672 28.738 0.082 0.000 1.124 366 Q HN 0.594 nan 8.270 nan 0.000 0.502 367 A N 1.000 123.833 122.820 0.022 0.000 2.371 367 A HA 0.383 4.724 4.320 0.035 0.000 0.257 367 A C -0.097 177.424 177.584 -0.105 0.000 1.089 367 A CA -0.189 51.659 52.037 -0.314 0.000 0.794 367 A CB 0.947 19.212 19.000 -1.225 0.000 1.029 367 A HN 0.058 nan 8.150 nan 0.000 0.488 368 S N 1.851 117.567 115.700 0.028 0.000 2.399 368 S HA 0.491 4.982 4.470 0.035 0.000 0.301 368 S C -0.340 174.323 174.600 0.106 0.000 1.093 368 S CA -0.496 57.743 58.200 0.065 0.000 1.077 368 S CB -0.956 62.298 63.200 0.091 0.000 0.980 368 S HN 0.479 nan 8.310 nan 0.000 0.494 369 L N 4.564 125.823 121.223 0.060 0.000 2.343 369 L HA 0.474 4.835 4.340 0.035 0.000 0.275 369 L C 1.147 178.068 176.870 0.085 0.000 1.056 369 L CA -0.910 53.990 54.840 0.100 0.000 0.804 369 L CB 1.481 43.563 42.059 0.039 0.000 1.203 369 L HN 0.601 nan 8.230 nan 0.000 0.440 370 T N -2.412 112.207 114.554 0.107 0.000 2.816 370 T HA 0.110 4.481 4.350 0.035 0.000 0.282 370 T C 1.164 175.913 174.700 0.082 0.000 0.993 370 T CA -0.484 61.666 62.100 0.083 0.000 0.994 370 T CB 1.134 70.055 68.868 0.088 0.000 1.025 370 T HN 0.624 nan 8.240 nan 0.000 0.529 371 T N 1.059 115.653 114.554 0.067 0.000 2.699 371 T HA -0.175 4.197 4.350 0.035 0.000 0.268 371 T C 2.112 176.858 174.700 0.078 0.000 1.036 371 T CA 1.901 64.035 62.100 0.055 0.000 1.147 371 T CB -0.385 68.508 68.868 0.041 0.000 0.862 371 T HN 0.686 nan 8.240 nan 0.000 0.446 372 Q N 0.701 120.577 119.800 0.125 0.000 2.084 372 Q HA -0.122 4.239 4.340 0.035 0.000 0.202 372 Q C 2.569 178.727 176.000 0.264 0.000 0.978 372 Q CA 1.259 57.181 55.803 0.199 0.000 0.844 372 Q CB -0.221 28.736 28.738 0.365 0.000 0.898 372 Q HN 0.620 nan 8.270 nan 0.000 0.426 373 Q N 0.197 120.142 119.800 0.241 0.000 2.167 373 Q HA -0.092 4.269 4.340 0.035 0.000 0.202 373 Q C 2.106 178.198 176.000 0.153 0.000 0.970 373 Q CA 1.156 57.109 55.803 0.250 0.000 0.855 373 Q CB -0.159 28.734 28.738 0.259 0.000 0.911 373 Q HN 0.376 nan 8.270 nan 0.000 0.438 374 A N 0.861 123.733 122.820 0.087 0.000 1.933 374 A HA -0.156 4.186 4.320 0.035 0.000 0.218 374 A C 2.015 179.585 177.584 -0.025 0.000 1.175 374 A CA 1.063 53.106 52.037 0.011 0.000 0.628 374 A CB -0.511 18.486 19.000 -0.004 0.000 0.814 374 A HN 0.301 nan 8.150 nan 0.000 0.444 375 I N -0.469 120.108 120.570 0.013 0.000 2.252 375 I HA -0.154 4.037 4.170 0.035 0.000 0.245 375 I C 2.678 178.768 176.117 -0.045 0.000 1.102 375 I CA 1.003 62.291 61.300 -0.021 0.000 1.385 375 I CB -0.570 37.455 38.000 0.042 0.000 1.064 375 I HN 0.392 nan 8.210 nan 0.000 0.414 376 G N 1.080 109.950 108.800 0.116 0.000 2.422 376 G HA2 -0.251 3.730 3.960 0.035 0.000 0.218 376 G HA3 -0.251 3.730 3.960 0.035 0.000 0.218 376 G C 1.639 176.560 174.900 0.035 0.000 1.146 376 G CA 0.511 45.714 45.100 0.172 0.000 0.769 376 G HN 0.242 nan 8.290 nan 0.000 0.547 377 L N 1.401 122.653 121.223 0.049 0.000 2.109 377 L HA 0.166 4.528 4.340 0.035 0.000 0.207 377 L C 3.149 179.954 176.870 -0.108 0.000 1.086 377 L CA 2.610 57.465 54.840 0.023 0.000 0.760 377 L CB -0.799 41.232 42.059 -0.045 0.000 0.910 377 L HN 0.280 nan 8.230 nan 0.000 0.437 378 K N -1.379 118.870 120.400 -0.251 0.000 2.147 378 K HA -0.134 4.207 4.320 0.035 0.000 0.205 378 K C 1.478 177.711 176.600 -0.612 0.000 1.049 378 K CA 1.949 57.969 56.287 -0.444 0.000 0.936 378 K CB -1.057 31.090 32.500 -0.587 0.000 0.722 378 K HN 0.720 nan 8.250 nan 0.000 0.446 379 H N -2.227 116.590 119.070 -0.423 0.000 2.467 379 H HA 0.186 4.763 4.556 0.035 0.000 0.275 379 H C 0.725 175.753 175.328 -0.499 0.000 1.131 379 H CA -0.718 54.974 56.048 -0.593 0.000 0.989 379 H CB -0.297 28.779 29.762 -1.145 0.000 1.696 379 H HN 0.498 nan 8.280 nan 0.000 0.574 380 Y N 2.118 122.280 120.300 -0.229 0.000 2.069 380 Y HA -0.356 4.214 4.550 0.034 0.000 0.278 380 Y C 2.319 178.240 175.900 0.035 0.000 1.175 380 Y CA 2.250 60.313 58.100 -0.061 0.000 1.134 380 Y CB 0.049 38.498 38.460 -0.018 0.000 0.965 380 Y HN 0.096 nan 8.280 nan 0.000 0.498 381 S N -0.130 115.664 115.700 0.158 0.000 2.368 381 S HA -0.175 4.316 4.470 0.035 0.000 0.224 381 S C 1.572 176.227 174.600 0.092 0.000 1.029 381 S CA 1.233 59.502 58.200 0.115 0.000 0.988 381 S CB -0.385 62.900 63.200 0.141 0.000 0.838 381 S HN 0.523 nan 8.310 nan 0.000 0.462 382 D N 0.846 121.314 120.400 0.113 0.000 2.149 382 D HA -0.048 4.613 4.640 0.035 0.000 0.198 382 D C 1.319 177.809 176.300 0.316 0.000 0.990 382 D CA 0.877 54.988 54.000 0.185 0.000 0.839 382 D CB -0.258 40.663 40.800 0.202 0.000 0.948 382 D HN 0.293 nan 8.370 nan 0.000 0.460 383 F N 0.259 120.225 119.950 0.027 0.000 2.604 383 F HA 0.069 4.616 4.527 0.034 0.000 0.298 383 F C 2.101 177.888 175.800 -0.021 0.000 1.131 383 F CA 0.198 58.208 58.000 0.016 0.000 1.457 383 F CB -0.544 38.491 39.000 0.057 0.000 1.095 383 F HN -0.018 nan 8.300 nan 0.000 0.574 384 L N -1.229 120.064 121.223 0.117 0.000 2.585 384 L HA 0.119 4.480 4.340 0.035 0.000 0.226 384 L C 0.625 177.526 176.870 0.052 0.000 1.113 384 L CA 0.210 55.069 54.840 0.030 0.000 0.876 384 L CB 0.035 42.061 42.059 -0.055 0.000 1.072 384 L HN -0.094 nan 8.230 nan 0.000 0.468 385 E N 0.413 120.661 120.200 0.080 0.000 2.222 385 E HA 0.413 4.784 4.350 0.035 0.000 0.272 385 E C -0.431 176.205 176.600 0.060 0.000 0.982 385 E CA -0.606 55.835 56.400 0.067 0.000 0.842 385 E CB 1.548 31.294 29.700 0.075 0.000 1.144 385 E HN 0.123 nan 8.360 nan 0.000 0.397 386 R N 1.580 122.107 120.500 0.046 0.000 2.720 386 R HA 0.487 4.848 4.340 0.035 0.000 0.272 386 R C -0.007 176.318 176.300 0.041 0.000 0.991 386 R CA -0.628 55.495 56.100 0.038 0.000 1.010 386 R CB 1.263 31.581 30.300 0.030 0.000 1.141 386 R HN 0.495 nan 8.270 nan 0.000 0.494 387 M N 0.890 120.515 119.600 0.041 0.000 2.598 387 M HA 0.593 5.094 4.480 0.035 0.000 0.317 387 M C -2.531 173.798 176.300 0.048 0.000 1.201 387 M CA -2.285 53.041 55.300 0.045 0.000 0.971 387 M CB 2.060 34.688 32.600 0.047 0.000 1.657 387 M HN 0.235 nan 8.290 nan 0.000 0.470 388 P HA 0.097 nan 4.420 nan 0.000 0.271 388 P C -0.214 177.128 177.300 0.071 0.000 1.218 388 P CA -0.095 63.033 63.100 0.046 0.000 0.780 388 P CB 0.556 32.280 31.700 0.039 0.000 0.901 389 R N 2.102 122.647 120.500 0.075 0.000 2.159 389 R HA -0.194 4.168 4.340 0.035 0.000 0.237 389 R C 1.778 178.195 176.300 0.195 0.000 1.131 389 R CA 1.501 57.690 56.100 0.147 0.000 0.982 389 R CB -0.778 29.547 30.300 0.042 0.000 0.868 389 R HN 0.431 nan 8.270 nan 0.000 0.453 390 E N 1.329 121.597 120.200 0.114 0.000 2.110 390 E HA -0.259 4.112 4.350 0.035 0.000 0.193 390 E C 1.934 178.590 176.600 0.093 0.000 0.988 390 E CA 1.446 57.909 56.400 0.105 0.000 0.804 390 E CB 0.033 29.770 29.700 0.062 0.000 0.745 390 E HN 0.622 nan 8.360 nan 0.000 0.458 391 E N -0.105 120.142 120.200 0.078 0.000 2.150 391 E HA -0.179 4.193 4.350 0.035 0.000 0.193 391 E C 1.877 178.513 176.600 0.060 0.000 0.985 391 E CA 0.942 57.380 56.400 0.063 0.000 0.814 391 E CB -0.132 29.601 29.700 0.056 0.000 0.752 391 E HN 0.325 nan 8.360 nan 0.000 0.466 392 A N 0.313 123.178 122.820 0.076 0.000 1.933 392 A HA -0.179 4.162 4.320 0.035 0.000 0.218 392 A C 2.367 179.883 177.584 -0.114 0.000 1.175 392 A CA 1.968 54.009 52.037 0.008 0.000 0.628 392 A CB -0.967 18.088 19.000 0.092 0.000 0.814 392 A HN 0.347 nan 8.150 nan 0.000 0.444 393 T N 0.211 114.756 114.554 -0.015 0.000 2.708 393 T HA -0.159 4.212 4.350 0.035 0.000 0.266 393 T C 1.736 176.405 174.700 -0.052 0.000 1.037 393 T CA 1.725 63.794 62.100 -0.053 0.000 1.146 393 T CB -0.320 68.613 68.868 0.108 0.000 0.865 393 T HN 0.694 nan 8.240 nan 0.000 0.435 394 E N 0.556 120.753 120.200 -0.006 0.000 2.118 394 E HA -0.081 4.290 4.350 0.035 0.000 0.195 394 E C 2.180 178.763 176.600 -0.028 0.000 0.992 394 E CA 0.956 57.349 56.400 -0.012 0.000 0.804 394 E CB -0.310 29.401 29.700 0.019 0.000 0.741 394 E HN 0.493 nan 8.360 nan 0.000 0.458 395 I N 1.158 121.740 120.570 0.019 0.000 2.202 395 I HA -0.217 3.974 4.170 0.035 0.000 0.242 395 I C 2.751 178.863 176.117 -0.008 0.000 1.091 395 I CA 0.876 62.232 61.300 0.095 0.000 1.368 395 I CB -0.210 37.901 38.000 0.185 0.000 1.058 395 I HN 0.079 nan 8.210 nan 0.000 0.410 396 E N 0.951 121.103 120.200 -0.079 0.000 2.085 396 E HA -0.251 4.121 4.350 0.035 0.000 0.194 396 E C 2.097 178.636 176.600 -0.101 0.000 0.994 396 E CA 1.486 57.820 56.400 -0.111 0.000 0.801 396 E CB -0.055 29.504 29.700 -0.235 0.000 0.743 396 E HN 0.430 nan 8.360 nan 0.000 0.453 397 Q N -0.119 119.617 119.800 -0.106 0.000 2.124 397 Q HA -0.089 4.272 4.340 0.035 0.000 0.202 397 Q C 2.238 178.154 176.000 -0.141 0.000 0.977 397 Q CA 1.744 57.486 55.803 -0.101 0.000 0.850 397 Q CB -0.640 28.051 28.738 -0.078 0.000 0.901 397 Q HN 0.317 nan 8.270 nan 0.000 0.429 398 T N 0.826 115.254 114.554 -0.208 0.000 2.746 398 T HA -0.086 4.285 4.350 0.035 0.000 0.267 398 T C 2.076 176.590 174.700 -0.310 0.000 1.039 398 T CA 1.310 63.192 62.100 -0.363 0.000 1.142 398 T CB -0.164 68.248 68.868 -0.761 0.000 0.866 398 T HN 0.045 nan 8.240 nan 0.000 0.444 399 V N 1.342 121.134 119.914 -0.203 0.000 2.379 399 V HA -0.160 3.982 4.120 0.035 0.000 0.245 399 V C 2.619 178.669 176.094 -0.074 0.000 1.044 399 V CA 1.617 63.865 62.300 -0.087 0.000 1.036 399 V CB -0.653 31.179 31.823 0.015 0.000 0.664 399 V HN 0.469 nan 8.190 nan 0.000 0.453 400 Q N 0.601 120.349 119.800 -0.086 0.000 2.124 400 Q HA -0.240 4.121 4.340 0.035 0.000 0.202 400 Q C 2.418 178.352 176.000 -0.109 0.000 0.977 400 Q CA 2.352 58.099 55.803 -0.092 0.000 0.850 400 Q CB -0.157 28.531 28.738 -0.083 0.000 0.901 400 Q HN 0.692 nan 8.270 nan 0.000 0.429 401 K N 0.211 120.547 120.400 -0.107 0.000 2.057 401 K HA 0.005 4.347 4.320 0.035 0.000 0.206 401 K C 1.969 178.522 176.600 -0.078 0.000 1.050 401 K CA 1.363 57.592 56.287 -0.097 0.000 0.935 401 K CB -1.150 31.290 32.500 -0.100 0.000 0.715 401 K HN 0.463 nan 8.250 nan 0.000 0.439 402 A N 0.898 123.681 122.820 -0.062 0.000 1.930 402 A HA 0.324 4.665 4.320 0.035 0.000 0.217 402 A C 2.755 180.382 177.584 0.072 0.000 1.175 402 A CA 1.873 53.924 52.037 0.023 0.000 0.627 402 A CB -0.677 18.339 19.000 0.027 0.000 0.815 402 A HN 0.801 nan 8.150 nan 0.000 0.443 403 A N -0.320 122.460 122.820 -0.067 0.000 1.841 403 A HA -0.171 4.170 4.320 0.035 0.000 0.214 403 A C 2.013 179.189 177.584 -0.680 0.000 1.195 403 A CA 1.442 53.280 52.037 -0.331 0.000 0.611 403 A CB -0.650 18.216 19.000 -0.223 0.000 0.835 403 A HN 0.598 nan 8.150 nan 0.000 0.443 404 Q N -0.312 119.269 119.800 -0.366 0.000 2.500 404 Q HA 0.065 4.427 4.340 0.035 0.000 0.213 404 Q C 2.011 177.865 176.000 -0.242 0.000 0.974 404 Q CA 0.578 56.192 55.803 -0.315 0.000 0.918 404 Q CB -0.327 28.293 28.738 -0.197 0.000 0.980 404 Q HN 0.687 nan 8.270 nan 0.000 0.505 405 A N 0.941 123.651 122.820 -0.183 0.000 1.968 405 A HA -0.119 4.223 4.320 0.035 0.000 0.217 405 A C 1.547 179.159 177.584 0.046 0.000 1.169 405 A CA 0.922 52.943 52.037 -0.026 0.000 0.638 405 A CB -0.389 18.652 19.000 0.069 0.000 0.812 405 A HN 0.548 nan 8.150 nan 0.000 0.446 406 F N -2.922 117.015 119.950 -0.021 0.000 2.678 406 F HA 0.462 5.010 4.527 0.035 0.000 0.305 406 F C 0.032 175.828 175.800 -0.006 0.000 1.090 406 F CA -0.468 57.524 58.000 -0.014 0.000 1.272 406 F CB 0.229 39.221 39.000 -0.015 0.000 1.060 406 F HN 0.109 nan 8.300 nan 0.000 0.576 407 N N 0.823 119.317 118.700 -0.344 0.000 3.112 407 N HA -0.022 4.740 4.740 0.035 0.000 0.231 407 N C 0.342 175.713 175.510 -0.233 0.000 1.385 407 N CA 0.720 53.646 53.050 -0.207 0.000 0.790 407 N CB 0.981 39.368 38.487 -0.166 0.000 1.563 407 N HN 0.120 nan 8.380 nan 0.000 0.613 408 S N -0.043 115.569 115.700 -0.147 0.000 2.537 408 S HA -0.036 4.456 4.470 0.035 0.000 0.240 408 S C 1.655 176.146 174.600 -0.181 0.000 0.981 408 S CA 1.164 59.273 58.200 -0.150 0.000 0.948 408 S CB -0.048 63.093 63.200 -0.098 0.000 0.759 408 S HN 0.496 nan 8.310 nan 0.000 0.531 409 G N 0.852 109.541 108.800 -0.186 0.000 2.683 409 G HA2 0.280 4.261 3.960 0.035 0.000 0.213 409 G HA3 0.280 4.261 3.960 0.035 0.000 0.213 409 G C 0.410 174.863 174.900 -0.746 0.000 1.142 409 G CA -0.448 44.414 45.100 -0.397 0.000 0.793 409 G HN 0.494 nan 8.290 nan 0.000 0.534 410 L N 1.237 122.172 121.223 -0.481 0.000 2.499 410 L HA 0.160 4.521 4.340 0.035 0.000 0.273 410 L C -0.049 176.630 176.870 -0.318 0.000 1.195 410 L CA -0.606 54.004 54.840 -0.383 0.000 0.882 410 L CB 0.918 42.826 42.059 -0.252 0.000 1.133 410 L HN 0.050 nan 8.230 nan 0.000 0.483 411 L N 4.921 125.968 121.223 -0.294 0.000 2.264 411 L HA 0.359 4.721 4.340 0.035 0.000 0.289 411 L C -0.648 176.157 176.870 -0.108 0.000 1.044 411 L CA 0.103 54.818 54.840 -0.208 0.000 0.807 411 L CB 0.877 42.776 42.059 -0.266 0.000 1.192 411 L HN 0.593 nan 8.230 nan 0.000 0.425 412 C N 4.868 124.132 119.300 -0.059 0.000 2.345 412 C HA 0.780 5.262 4.460 0.035 0.000 0.323 412 C C -0.323 174.695 174.990 0.047 0.000 1.276 412 C CA -0.941 58.075 59.018 -0.003 0.000 1.543 412 C CB 1.052 28.772 27.740 -0.034 0.000 2.211 412 C HN 0.604 nan 8.230 nan 0.000 0.493 413 V N 2.862 122.843 119.914 0.110 0.000 2.577 413 V HA 0.705 4.846 4.120 0.035 0.000 0.303 413 V C 0.295 176.454 176.094 0.109 0.000 1.042 413 V CA -0.454 61.927 62.300 0.135 0.000 0.872 413 V CB 1.646 33.607 31.823 0.229 0.000 0.998 413 V HN 1.026 nan 8.190 nan 0.000 0.423 414 A N 3.335 126.178 122.820 0.038 0.000 2.362 414 A HA 0.606 4.947 4.320 0.035 0.000 0.276 414 A C 0.243 177.860 177.584 0.056 0.000 1.153 414 A CA -0.070 51.932 52.037 -0.058 0.000 0.813 414 A CB 0.089 18.851 19.000 -0.397 0.000 1.081 414 A HN 0.951 nan 8.150 nan 0.000 0.507 415 C N 1.092 120.359 119.300 -0.056 0.000 3.537 415 C HA 0.932 5.413 4.460 0.035 0.000 0.241 415 C C 1.744 176.623 174.990 -0.186 0.000 3.137 415 C CA 0.415 59.371 59.018 -0.103 0.000 1.892 415 C CB -0.177 27.466 27.740 -0.163 0.000 3.438 415 C HN 1.792 nan 8.230 nan 0.000 0.455 416 G N 1.181 109.786 108.800 -0.324 0.000 2.578 416 G HA2 -0.317 3.664 3.960 0.035 0.000 0.284 416 G HA3 -0.317 3.664 3.960 0.035 0.000 0.284 416 G C 1.074 175.908 174.900 -0.110 0.000 1.283 416 G CA 1.401 46.343 45.100 -0.264 0.000 0.944 416 G HN 1.646 nan 8.290 nan 0.000 0.558 417 S N -1.369 114.286 115.700 -0.075 0.000 2.419 417 S HA -0.206 4.286 4.470 0.035 0.000 0.235 417 S C 1.976 176.569 174.600 -0.012 0.000 1.019 417 S CA 2.274 60.452 58.200 -0.037 0.000 0.982 417 S CB -0.425 62.764 63.200 -0.020 0.000 0.789 417 S HN 1.110 nan 8.310 nan 0.000 0.490 418 Y N 2.616 122.861 120.300 -0.092 0.000 2.114 418 Y HA -0.065 4.506 4.550 0.035 0.000 0.284 418 Y C 2.806 178.670 175.900 -0.060 0.000 1.143 418 Y CA 1.958 60.018 58.100 -0.066 0.000 1.135 418 Y CB -0.434 37.987 38.460 -0.064 0.000 0.980 418 Y HN 0.197 nan 8.280 nan 0.000 0.499 419 R N 0.393 120.945 120.500 0.087 0.000 2.189 419 R HA -0.079 4.283 4.340 0.035 0.000 0.223 419 R C 1.904 178.150 176.300 -0.090 0.000 1.092 419 R CA 1.073 57.176 56.100 0.006 0.000 0.989 419 R CB -0.125 30.206 30.300 0.051 0.000 0.876 419 R HN 0.314 nan 8.270 nan 0.000 0.457 420 R N -0.597 119.843 120.500 -0.099 0.000 2.323 420 R HA 0.059 4.420 4.340 0.035 0.000 0.198 420 R C 0.712 176.938 176.300 -0.124 0.000 0.988 420 R CA 0.655 56.688 56.100 -0.113 0.000 1.041 420 R CB 0.359 30.599 30.300 -0.101 0.000 0.926 420 R HN 0.479 nan 8.270 nan 0.000 0.476 421 G N 1.890 110.585 108.800 -0.174 0.000 2.147 421 G HA2 -0.253 3.729 3.960 0.035 0.000 0.244 421 G HA3 -0.253 3.729 3.960 0.035 0.000 0.244 421 G C -0.144 174.668 174.900 -0.146 0.000 1.005 421 G CA -0.077 44.910 45.100 -0.190 0.000 0.713 421 G HN 0.096 nan 8.290 nan 0.000 0.515 422 K N 0.014 120.342 120.400 -0.120 0.000 2.295 422 K HA 0.576 4.917 4.320 0.035 0.000 0.270 422 K C 1.618 178.176 176.600 -0.071 0.000 1.011 422 K CA 0.255 56.498 56.287 -0.073 0.000 0.953 422 K CB 0.784 33.258 32.500 -0.042 0.000 0.956 422 K HN 0.439 nan 8.250 nan 0.000 0.477 423 A N 1.864 124.658 122.820 -0.044 0.000 1.969 423 A HA -0.082 4.259 4.320 0.035 0.000 0.218 423 A C 0.956 178.536 177.584 -0.007 0.000 1.169 423 A CA 1.769 53.788 52.037 -0.030 0.000 0.635 423 A CB -0.326 18.663 19.000 -0.019 0.000 0.810 423 A HN 0.794 nan 8.150 nan 0.000 0.445 424 T N -4.543 110.012 114.554 0.002 0.000 2.916 424 T HA 0.582 4.953 4.350 0.035 0.000 0.292 424 T C -0.839 173.877 174.700 0.027 0.000 1.055 424 T CA -0.851 61.263 62.100 0.022 0.000 1.009 424 T CB 1.588 70.469 68.868 0.021 0.000 1.118 424 T HN 0.236 nan 8.240 nan 0.000 0.497 425 C N 1.229 120.555 119.300 0.042 0.000 2.547 425 C HA 0.776 5.257 4.460 0.035 0.000 0.313 425 C C 1.965 176.970 174.990 0.024 0.000 1.191 425 C CA -0.369 58.672 59.018 0.039 0.000 1.474 425 C CB 1.022 28.806 27.740 0.073 0.000 2.081 425 C HN 1.208 nan 8.230 nan 0.000 0.476 426 G N 1.512 110.317 108.800 0.009 0.000 2.421 426 G HA2 0.036 4.017 3.960 0.035 0.000 0.216 426 G HA3 0.036 4.017 3.960 0.035 0.000 0.216 426 G C 0.258 175.149 174.900 -0.015 0.000 1.171 426 G CA 1.737 46.839 45.100 0.002 0.000 0.775 426 G HN 0.892 nan 8.290 nan 0.000 0.543 427 D N -2.095 118.291 120.400 -0.023 0.000 2.895 427 D HA 0.413 5.074 4.640 0.035 0.000 0.320 427 D C -1.192 175.091 176.300 -0.028 0.000 1.249 427 D CA -0.781 53.196 54.000 -0.037 0.000 0.997 427 D CB 1.210 41.974 40.800 -0.062 0.000 1.430 427 D HN -0.018 nan 8.370 nan 0.000 0.558 428 V N 0.685 120.584 119.914 -0.026 0.000 2.378 428 V HA 0.350 4.491 4.120 0.035 0.000 0.288 428 V C -0.944 175.124 176.094 -0.044 0.000 1.016 428 V CA -0.784 61.491 62.300 -0.042 0.000 0.840 428 V CB 1.347 33.158 31.823 -0.020 0.000 0.994 428 V HN 0.420 nan 8.190 nan 0.000 0.431 429 D N 4.271 124.579 120.400 -0.154 0.000 2.373 429 D HA 0.406 5.067 4.640 0.035 0.000 0.227 429 D C -0.573 175.667 176.300 -0.100 0.000 1.091 429 D CA -0.040 53.791 54.000 -0.282 0.000 0.840 429 D CB 2.367 42.603 40.800 -0.940 0.000 1.060 429 D HN 0.271 nan 8.370 nan 0.000 0.502 430 V N 3.492 123.542 119.914 0.228 0.000 2.384 430 V HA 0.314 4.455 4.120 0.035 0.000 0.287 430 V C 0.187 176.542 176.094 0.434 0.000 1.020 430 V CA -0.899 61.550 62.300 0.248 0.000 0.850 430 V CB 2.147 34.066 31.823 0.160 0.000 0.987 430 V HN 0.393 nan 8.190 nan 0.000 0.436 431 L N 6.543 127.996 121.223 0.384 0.000 2.282 431 L HA 0.669 5.030 4.340 0.035 0.000 0.288 431 L C -0.903 176.081 176.870 0.191 0.000 1.033 431 L CA -0.251 54.793 54.840 0.341 0.000 0.807 431 L CB 0.958 43.276 42.059 0.431 0.000 1.209 431 L HN 0.567 nan 8.230 nan 0.000 0.423 432 I N 4.579 125.215 120.570 0.110 0.000 2.509 432 I HA 0.529 4.720 4.170 0.035 0.000 0.293 432 I C -0.122 176.002 176.117 0.012 0.000 1.020 432 I CA -0.238 61.077 61.300 0.025 0.000 1.088 432 I CB 2.211 40.187 38.000 -0.040 0.000 1.267 432 I HN 0.596 nan 8.210 nan 0.000 0.430 433 T N 3.180 117.712 114.554 -0.036 0.000 2.711 433 T HA 0.397 4.769 4.350 0.035 0.000 0.302 433 T C -1.938 172.726 174.700 -0.060 0.000 1.373 433 T CA -0.458 61.619 62.100 -0.039 0.000 1.000 433 T CB 1.590 70.403 68.868 -0.091 0.000 1.483 433 T HN 0.603 nan 8.240 nan 0.000 0.499 434 H N 0.853 119.840 119.070 -0.138 0.000 2.877 434 H HA 0.382 4.959 4.556 0.035 0.000 0.347 434 H C -2.380 172.667 175.328 -0.470 0.000 1.042 434 H CA -1.726 54.190 56.048 -0.219 0.000 1.276 434 H CB 2.536 32.249 29.762 -0.083 0.000 1.681 434 H HN 0.300 nan 8.280 nan 0.000 0.521 435 P HA -0.167 nan 4.420 nan 0.000 0.218 435 P C 0.740 177.729 177.300 -0.517 0.000 1.146 435 P CA 1.603 64.033 63.100 -1.117 0.000 0.820 435 P CB 0.271 31.570 31.700 -0.667 0.000 0.778 436 D N -2.007 118.389 120.400 -0.007 0.000 2.363 436 D HA 0.047 4.708 4.640 0.035 0.000 0.226 436 D C 1.429 177.724 176.300 -0.009 0.000 1.020 436 D CA 0.719 54.693 54.000 -0.043 0.000 0.892 436 D CB -1.226 39.509 40.800 -0.108 0.000 0.900 436 D HN 0.174 nan 8.370 nan 0.000 0.531 437 G N -0.652 108.175 108.800 0.045 0.000 2.166 437 G HA2 -0.343 3.638 3.960 0.035 0.000 0.260 437 G HA3 -0.343 3.638 3.960 0.035 0.000 0.260 437 G C 1.135 176.176 174.900 0.235 0.000 0.986 437 G CA 1.059 46.256 45.100 0.161 0.000 0.683 437 G HN 0.886 nan 8.290 nan 0.000 0.527 438 R N -1.520 119.079 120.500 0.165 0.000 2.702 438 R HA 0.583 4.944 4.340 0.035 0.000 0.223 438 R C 2.037 178.276 176.300 -0.101 0.000 0.953 438 R CA 1.453 57.593 56.100 0.066 0.000 1.068 438 R CB -0.585 29.705 30.300 -0.018 0.000 1.600 438 R HN 0.681 nan 8.270 nan 0.000 0.602 439 S N 1.478 117.075 115.700 -0.170 0.000 2.660 439 S HA -0.053 4.438 4.470 0.035 0.000 0.228 439 S C 1.449 176.020 174.600 -0.048 0.000 0.966 439 S CA 0.682 58.732 58.200 -0.250 0.000 0.940 439 S CB -0.475 62.301 63.200 -0.707 0.000 0.773 439 S HN 0.844 nan 8.310 nan 0.000 0.535 440 H N 0.143 119.204 119.070 -0.015 0.000 2.544 440 H HA 0.239 4.816 4.556 0.035 0.000 0.269 440 H C 0.992 176.333 175.328 0.022 0.000 0.970 440 H CA 0.284 56.347 56.048 0.025 0.000 1.219 440 H CB -0.661 29.126 29.762 0.042 0.000 1.421 440 H HN 0.307 nan 8.280 nan 0.000 0.555 441 R N 1.648 121.803 120.500 -0.574 0.000 2.522 441 R HA 0.309 4.670 4.340 0.035 0.000 0.284 441 R C 1.403 177.641 176.300 -0.103 0.000 1.032 441 R CA 0.525 56.421 56.100 -0.341 0.000 1.049 441 R CB -1.543 28.553 30.300 -0.340 0.000 0.956 441 R HN 0.752 nan 8.270 nan 0.000 0.422 442 G N 1.581 110.371 108.800 -0.016 0.000 2.305 442 G HA2 -0.270 3.711 3.960 0.035 0.000 0.287 442 G HA3 -0.270 3.711 3.960 0.035 0.000 0.287 442 G C 0.785 175.710 174.900 0.042 0.000 1.036 442 G CA 0.923 46.044 45.100 0.035 0.000 0.887 442 G HN 1.635 nan 8.290 nan 0.000 0.505 443 I N -4.985 115.615 120.570 0.051 0.000 3.265 443 I HA 0.311 4.502 4.170 0.035 0.000 0.282 443 I C 2.224 178.376 176.117 0.058 0.000 1.207 443 I CA 0.026 61.376 61.300 0.083 0.000 1.449 443 I CB -0.317 37.782 38.000 0.166 0.000 1.121 443 I HN 0.080 nan 8.210 nan 0.000 0.442 444 F N 2.890 122.886 119.950 0.077 0.000 2.063 444 F HA -0.323 4.226 4.527 0.037 0.000 0.298 444 F C 3.146 178.937 175.800 -0.016 0.000 1.109 444 F CA 2.522 60.551 58.000 0.049 0.000 1.212 444 F CB -0.617 38.425 39.000 0.069 0.000 0.973 444 F HN 0.314 nan 8.300 nan 0.000 0.480 445 S N 0.232 116.038 115.700 0.177 0.000 2.378 445 S HA -0.305 4.187 4.470 0.035 0.000 0.229 445 S C 2.001 176.567 174.600 -0.056 0.000 1.052 445 S CA 2.213 60.440 58.200 0.046 0.000 1.084 445 S CB -0.789 62.418 63.200 0.012 0.000 0.950 445 S HN 0.344 nan 8.310 nan 0.000 0.440 446 R N -0.433 119.957 120.500 -0.183 0.000 2.066 446 R HA 0.060 4.422 4.340 0.035 0.000 0.232 446 R C 2.328 178.424 176.300 -0.340 0.000 1.131 446 R CA 1.220 57.070 56.100 -0.418 0.000 0.955 446 R CB -0.569 29.165 30.300 -0.943 0.000 0.851 446 R HN 0.500 nan 8.270 nan 0.000 0.432 447 L N 1.369 122.492 121.223 -0.166 0.000 1.989 447 L HA -0.169 4.192 4.340 0.035 0.000 0.211 447 L C 1.959 178.853 176.870 0.039 0.000 1.071 447 L CA 1.755 56.652 54.840 0.095 0.000 0.749 447 L CB -0.537 41.643 42.059 0.201 0.000 0.890 447 L HN 0.144 nan 8.230 nan 0.000 0.431 448 L N -0.746 120.489 121.223 0.021 0.000 2.046 448 L HA -0.210 4.151 4.340 0.035 0.000 0.208 448 L C 2.297 179.152 176.870 -0.026 0.000 1.077 448 L CA 1.433 56.245 54.840 -0.047 0.000 0.747 448 L CB -1.002 41.012 42.059 -0.075 0.000 0.896 448 L HN 0.310 nan 8.230 nan 0.000 0.432 449 D N -0.641 119.743 120.400 -0.027 0.000 2.178 449 D HA -0.165 4.497 4.640 0.035 0.000 0.201 449 D C 2.365 178.657 176.300 -0.014 0.000 0.980 449 D CA 1.468 55.454 54.000 -0.023 0.000 0.842 449 D CB 0.082 40.855 40.800 -0.044 0.000 0.948 449 D HN 0.174 nan 8.370 nan 0.000 0.472 450 S N 0.020 115.708 115.700 -0.020 0.000 2.355 450 S HA -0.051 4.440 4.470 0.035 0.000 0.222 450 S C 2.139 176.761 174.600 0.037 0.000 1.031 450 S CA 0.476 58.680 58.200 0.007 0.000 0.993 450 S CB -0.196 63.022 63.200 0.030 0.000 0.859 450 S HN 0.167 nan 8.310 nan 0.000 0.453 451 L N 0.619 121.875 121.223 0.055 0.000 2.191 451 L HA -0.017 4.345 4.340 0.035 0.000 0.212 451 L C 2.841 179.794 176.870 0.137 0.000 1.103 451 L CA 1.093 56.003 54.840 0.117 0.000 0.769 451 L CB -0.371 41.789 42.059 0.168 0.000 0.908 451 L HN 0.272 nan 8.230 nan 0.000 0.438 452 R N -0.675 119.869 120.500 0.074 0.000 2.090 452 R HA -0.155 4.206 4.340 0.035 0.000 0.228 452 R C 2.255 178.591 176.300 0.061 0.000 1.110 452 R CA 0.782 56.921 56.100 0.065 0.000 0.973 452 R CB -0.169 30.154 30.300 0.038 0.000 0.869 452 R HN 0.186 nan 8.270 nan 0.000 0.440 453 Q N 1.786 121.613 119.800 0.046 0.000 2.045 453 Q HA -0.223 4.139 4.340 0.035 0.000 0.206 453 Q C 1.239 177.267 176.000 0.047 0.000 0.991 453 Q CA 2.211 58.035 55.803 0.036 0.000 0.851 453 Q CB -0.049 28.703 28.738 0.022 0.000 0.911 453 Q HN 0.521 nan 8.270 nan 0.000 0.418 454 E N -1.493 118.743 120.200 0.060 0.000 2.485 454 E HA 0.130 4.502 4.350 0.035 0.000 0.194 454 E C 0.732 177.394 176.600 0.104 0.000 1.098 454 E CA 0.402 56.843 56.400 0.067 0.000 0.878 454 E CB -0.384 29.346 29.700 0.050 0.000 0.939 454 E HN 0.455 nan 8.360 nan 0.000 0.503 455 G N 1.239 110.101 108.800 0.103 0.000 2.187 455 G HA2 -0.379 3.602 3.960 0.035 0.000 0.261 455 G HA3 -0.379 3.602 3.960 0.035 0.000 0.261 455 G C 0.272 175.260 174.900 0.146 0.000 1.000 455 G CA 0.519 45.680 45.100 0.103 0.000 0.718 455 G HN 0.488 nan 8.290 nan 0.000 0.519 456 F N 0.231 120.190 119.950 0.015 0.000 2.163 456 F HA 0.341 4.890 4.527 0.036 0.000 0.297 456 F C 1.506 177.324 175.800 0.030 0.000 1.094 456 F CA 0.670 58.678 58.000 0.013 0.000 1.290 456 F CB 0.048 39.051 39.000 0.006 0.000 1.017 456 F HN 0.152 nan 8.300 nan 0.000 0.483 457 L N 0.924 122.138 121.223 -0.015 0.000 2.326 457 L HA 0.206 4.567 4.340 0.035 0.000 0.278 457 L C 1.344 178.208 176.870 -0.010 0.000 1.092 457 L CA 0.309 55.100 54.840 -0.082 0.000 0.810 457 L CB 1.323 43.400 42.059 0.030 0.000 1.153 457 L HN 0.176 nan 8.230 nan 0.000 0.439 458 T N -2.800 111.758 114.554 0.007 0.000 2.987 458 T HA 0.231 4.603 4.350 0.035 0.000 0.248 458 T C 0.072 174.828 174.700 0.094 0.000 0.997 458 T CA -0.132 62.017 62.100 0.081 0.000 1.013 458 T CB 0.328 69.305 68.868 0.181 0.000 1.077 458 T HN 0.566 nan 8.240 nan 0.000 0.483 459 D N 0.944 121.394 120.400 0.084 0.000 2.859 459 D HA 0.503 5.164 4.640 0.035 0.000 0.223 459 D C -1.866 174.464 176.300 0.050 0.000 1.218 459 D CA -0.677 53.366 54.000 0.072 0.000 0.850 459 D CB 1.608 42.462 40.800 0.090 0.000 1.656 459 D HN 0.039 nan 8.370 nan 0.000 0.484 460 D N 1.493 121.910 120.400 0.028 0.000 2.217 460 D HA 0.304 4.965 4.640 0.035 0.000 0.243 460 D C 0.499 176.701 176.300 -0.164 0.000 1.054 460 D CA -0.422 53.557 54.000 -0.035 0.000 0.838 460 D CB 2.421 43.276 40.800 0.093 0.000 1.162 460 D HN 0.273 nan 8.370 nan 0.000 0.472 461 L N 0.760 121.770 121.223 -0.355 0.000 2.349 461 L HA 0.185 4.546 4.340 0.035 0.000 0.200 461 L C 0.334 177.072 176.870 -0.220 0.000 1.064 461 L CA 0.513 55.114 54.840 -0.398 0.000 0.821 461 L CB 0.511 42.016 42.059 -0.924 0.000 1.027 461 L HN 0.119 nan 8.230 nan 0.000 0.476 462 V N -0.508 119.244 119.914 -0.269 0.000 2.488 462 V HA 0.391 4.532 4.120 0.035 0.000 0.293 462 V C -0.811 175.162 176.094 -0.202 0.000 1.027 462 V CA -0.305 61.916 62.300 -0.131 0.000 0.862 462 V CB 1.592 33.402 31.823 -0.021 0.000 1.008 462 V HN 0.137 nan 8.190 nan 0.000 0.428 463 S N 4.246 119.883 115.700 -0.105 0.000 2.417 463 S HA 0.223 4.715 4.470 0.035 0.000 0.189 463 S C -0.552 174.017 174.600 -0.053 0.000 1.005 463 S CA -0.473 57.684 58.200 -0.072 0.000 1.116 463 S CB 0.858 64.115 63.200 0.096 0.000 1.343 463 S HN 0.808 nan 8.310 nan 0.000 0.406 464 Q N 2.800 122.553 119.800 -0.078 0.000 2.837 464 Q HA 0.203 4.564 4.340 0.035 0.000 0.235 464 Q C 0.672 176.651 176.000 -0.035 0.000 1.348 464 Q CA 0.029 55.809 55.803 -0.039 0.000 0.990 464 Q CB 0.122 28.844 28.738 -0.026 0.000 1.570 464 Q HN 0.701 nan 8.270 nan 0.000 0.575 465 E N 0.979 121.168 120.200 -0.017 0.000 2.478 465 E HA -0.153 4.218 4.350 0.035 0.000 0.198 465 E C 1.026 177.638 176.600 0.019 0.000 1.046 465 E CA 0.461 56.865 56.400 0.006 0.000 0.870 465 E CB 0.379 30.091 29.700 0.020 0.000 0.818 465 E HN 0.604 nan 8.360 nan 0.000 0.527 466 E N 0.788 120.996 120.200 0.014 0.000 2.478 466 E HA -0.064 4.308 4.350 0.035 0.000 0.194 466 E C 0.295 176.907 176.600 0.020 0.000 1.045 466 E CA 0.190 56.599 56.400 0.016 0.000 0.868 466 E CB -0.045 29.662 29.700 0.012 0.000 0.885 466 E HN -0.028 nan 8.360 nan 0.000 0.505 467 N N 1.070 119.784 118.700 0.023 0.000 2.437 467 N HA 0.170 4.931 4.740 0.035 0.000 0.259 467 N C 0.731 176.273 175.510 0.053 0.000 0.983 467 N CA 0.028 53.097 53.050 0.032 0.000 0.937 467 N CB 1.414 39.918 38.487 0.029 0.000 1.122 467 N HN 0.046 nan 8.380 nan 0.000 0.499 468 G N 1.917 110.747 108.800 0.050 0.000 2.625 468 G HA2 -0.148 3.833 3.960 0.035 0.000 0.214 468 G HA3 -0.148 3.833 3.960 0.035 0.000 0.214 468 G C 0.640 175.592 174.900 0.086 0.000 1.132 468 G CA 0.506 45.644 45.100 0.063 0.000 0.782 468 G HN 0.583 nan 8.290 nan 0.000 0.538 469 Q N 0.003 119.854 119.800 0.085 0.000 2.204 469 Q HA 0.130 4.491 4.340 0.035 0.000 0.209 469 Q C 0.648 176.733 176.000 0.141 0.000 0.861 469 Q CA -0.247 55.619 55.803 0.105 0.000 0.971 469 Q CB 0.270 29.051 28.738 0.072 0.000 1.095 469 Q HN 0.664 nan 8.270 nan 0.000 0.486 470 Q N 0.984 120.878 119.800 0.156 0.000 2.283 470 Q HA -0.099 4.263 4.340 0.035 0.000 0.301 470 Q C 0.436 176.609 176.000 0.289 0.000 1.063 470 Q CA 0.719 56.597 55.803 0.124 0.000 0.952 470 Q CB 0.615 29.356 28.738 0.005 0.000 1.166 470 Q HN 0.268 nan 8.270 nan 0.000 0.381 471 Q N 2.577 122.499 119.800 0.204 0.000 2.402 471 Q HA 0.088 4.449 4.340 0.035 0.000 0.231 471 Q C -0.377 175.832 176.000 0.348 0.000 0.888 471 Q CA 0.509 56.493 55.803 0.303 0.000 0.938 471 Q CB 0.666 29.509 28.738 0.175 0.000 1.086 471 Q HN 0.561 nan 8.270 nan 0.000 0.543 472 K N -1.023 119.440 120.400 0.105 0.000 2.512 472 K HA 0.384 4.725 4.320 0.035 0.000 0.263 472 K C -1.840 174.666 176.600 -0.158 0.000 0.966 472 K CA -0.951 55.402 56.287 0.109 0.000 0.851 472 K CB 1.701 34.257 32.500 0.092 0.000 1.395 472 K HN -0.116 nan 8.250 nan 0.000 0.440 473 Y N 2.389 122.648 120.300 -0.068 0.000 2.346 473 Y HA 0.460 5.032 4.550 0.037 0.000 0.332 473 Y C -1.960 173.962 175.900 0.037 0.000 0.985 473 Y CA -0.858 57.176 58.100 -0.109 0.000 1.112 473 Y CB 1.426 39.876 38.460 -0.016 0.000 1.170 473 Y HN 0.555 nan 8.280 nan 0.000 0.447 474 L N 7.219 128.002 121.223 -0.733 0.000 2.325 474 L HA 0.907 5.268 4.340 0.035 0.000 0.281 474 L C 0.178 176.472 176.870 -0.959 0.000 1.004 474 L CA -0.548 53.960 54.840 -0.554 0.000 0.823 474 L CB 1.539 43.470 42.059 -0.215 0.000 1.236 474 L HN 0.912 nan 8.230 nan 0.000 0.415 475 G N 2.311 110.691 108.800 -0.700 0.000 2.664 475 G HA2 0.646 4.627 3.960 0.035 0.000 0.303 475 G HA3 0.646 4.627 3.960 0.035 0.000 0.303 475 G C -1.771 173.007 174.900 -0.204 0.000 1.243 475 G CA -0.386 44.435 45.100 -0.466 0.000 0.826 475 G HN 0.215 nan 8.290 nan 0.000 0.498 476 V N -0.051 119.826 119.914 -0.062 0.000 2.656 476 V HA 0.651 4.792 4.120 0.035 0.000 0.307 476 V C 0.159 176.191 176.094 -0.104 0.000 1.051 476 V CA -0.555 61.703 62.300 -0.070 0.000 0.893 476 V CB 0.824 32.622 31.823 -0.042 0.000 0.999 476 V HN 1.430 nan 8.190 nan 0.000 0.426 477 C N 3.390 122.553 119.300 -0.229 0.000 3.154 477 C HA 0.997 5.478 4.460 0.035 0.000 0.312 477 C C -0.682 174.042 174.990 -0.444 0.000 1.349 477 C CA -0.959 57.728 59.018 -0.553 0.000 1.518 477 C CB 2.076 29.090 27.740 -1.209 0.000 1.934 477 C HN 1.074 nan 8.230 nan 0.000 0.462 478 R N 0.970 121.156 120.500 -0.523 0.000 2.536 478 R HA 0.623 4.985 4.340 0.035 0.000 0.269 478 R C -1.540 174.712 176.300 -0.080 0.000 1.113 478 R CA -0.573 55.347 56.100 -0.298 0.000 0.948 478 R CB 1.149 31.187 30.300 -0.437 0.000 1.237 478 R HN 0.931 nan 8.270 nan 0.000 0.441 479 L N 4.973 126.226 121.223 0.049 0.000 2.453 479 L HA 0.452 4.813 4.340 0.035 0.000 0.261 479 L C -1.585 175.325 176.870 0.066 0.000 1.179 479 L CA -1.737 53.197 54.840 0.156 0.000 0.813 479 L CB 0.497 42.633 42.059 0.128 0.000 1.110 479 L HN 0.523 nan 8.230 nan 0.000 0.466 480 P HA 0.324 nan 4.420 nan 0.000 0.276 480 P C -0.140 177.175 177.300 0.025 0.000 1.252 480 P CA 0.124 63.249 63.100 0.041 0.000 0.802 480 P CB 1.206 32.933 31.700 0.046 0.000 1.035 481 G N 0.581 109.391 108.800 0.017 0.000 2.661 481 G HA2 -0.031 3.951 3.960 0.035 0.000 0.685 481 G HA3 -0.031 3.951 3.960 0.035 0.000 0.685 481 G C -2.979 171.926 174.900 0.009 0.000 1.298 481 G CA -0.681 44.427 45.100 0.014 0.000 0.855 481 G HN 0.670 nan 8.290 nan 0.000 0.560 482 P HA 0.486 nan 4.420 nan 0.000 0.276 482 P C 1.076 178.383 177.300 0.012 0.000 1.252 482 P CA 1.289 64.396 63.100 0.011 0.000 0.802 482 P CB 0.869 32.578 31.700 0.013 0.000 1.035 483 G N 0.333 109.142 108.800 0.014 0.000 2.168 483 G HA2 -0.205 3.776 3.960 0.035 0.000 0.263 483 G HA3 -0.205 3.776 3.960 0.035 0.000 0.263 483 G C 0.288 175.196 174.900 0.013 0.000 0.977 483 G CA -0.138 44.972 45.100 0.017 0.000 0.659 483 G HN 0.598 nan 8.290 nan 0.000 0.533 484 R N 0.145 120.646 120.500 0.000 0.000 2.349 484 R HA 0.564 4.925 4.340 0.035 0.000 0.299 484 R C 0.474 176.753 176.300 -0.035 0.000 1.027 484 R CA -0.415 55.674 56.100 -0.018 0.000 0.958 484 R CB 0.770 31.049 30.300 -0.035 0.000 1.047 484 R HN 0.223 nan 8.270 nan 0.000 0.468 485 R N 1.230 121.714 120.500 -0.026 0.000 2.787 485 R HA 0.329 4.691 4.340 0.035 0.000 0.271 485 R C -0.323 175.938 176.300 -0.065 0.000 0.993 485 R CA -1.124 54.978 56.100 0.003 0.000 0.993 485 R CB 0.569 30.906 30.300 0.062 0.000 1.155 485 R HN 0.556 nan 8.270 nan 0.000 0.486 486 H N 1.292 120.356 119.070 -0.010 0.000 2.803 486 H HA 0.214 4.792 4.556 0.036 0.000 0.330 486 H C 0.110 175.412 175.328 -0.043 0.000 1.057 486 H CA 0.478 56.470 56.048 -0.094 0.000 1.458 486 H CB 0.549 30.140 29.762 -0.286 0.000 1.470 486 H HN -0.081 nan 8.280 nan 0.000 0.560 487 R N 2.847 123.349 120.500 0.003 0.000 2.637 487 R HA 0.397 4.758 4.340 0.035 0.000 0.291 487 R C -0.065 176.194 176.300 -0.068 0.000 0.963 487 R CA -0.919 55.178 56.100 -0.006 0.000 0.901 487 R CB 1.544 31.834 30.300 -0.018 0.000 1.160 487 R HN 0.660 nan 8.270 nan 0.000 0.457 488 R N 1.240 121.660 120.500 -0.133 0.000 2.438 488 R HA 0.297 4.659 4.340 0.035 0.000 0.287 488 R C -0.238 175.994 176.300 -0.114 0.000 1.077 488 R CA -0.529 55.421 56.100 -0.250 0.000 1.034 488 R CB 0.532 30.570 30.300 -0.437 0.000 0.993 488 R HN 0.190 nan 8.270 nan 0.000 0.459 489 L N 2.199 123.377 121.223 -0.075 0.000 2.365 489 L HA 0.380 4.741 4.340 0.035 0.000 0.273 489 L C -1.312 175.619 176.870 0.101 0.000 1.000 489 L CA -0.396 54.482 54.840 0.064 0.000 0.819 489 L CB 1.928 44.090 42.059 0.171 0.000 1.284 489 L HN 0.488 nan 8.230 nan 0.000 0.418 490 D N 5.266 125.772 120.400 0.178 0.000 2.473 490 D HA 0.415 5.076 4.640 0.035 0.000 0.253 490 D C -1.238 175.328 176.300 0.443 0.000 1.233 490 D CA -0.042 54.121 54.000 0.273 0.000 0.908 490 D CB 0.820 41.778 40.800 0.263 0.000 1.170 490 D HN 0.494 nan 8.370 nan 0.000 0.558 491 I N 4.690 125.550 120.570 0.482 0.000 2.433 491 I HA 0.448 4.639 4.170 0.035 0.000 0.292 491 I C 0.171 176.576 176.117 0.480 0.000 1.001 491 I CA -1.050 60.552 61.300 0.504 0.000 1.119 491 I CB 1.830 40.153 38.000 0.540 0.000 1.289 491 I HN 0.329 nan 8.210 nan 0.000 0.438 492 I N 3.918 124.665 120.570 0.295 0.000 2.608 492 I HA 0.721 4.912 4.170 0.035 0.000 0.295 492 I C -1.248 174.940 176.117 0.118 0.000 1.049 492 I CA -0.903 60.502 61.300 0.175 0.000 1.063 492 I CB 2.214 40.076 38.000 -0.231 0.000 1.248 492 I HN 0.155 nan 8.210 nan 0.000 0.424 493 V N 6.053 126.042 119.914 0.126 0.000 2.444 493 V HA 0.588 4.729 4.120 0.035 0.000 0.294 493 V C 0.007 176.171 176.094 0.118 0.000 1.022 493 V CA -0.517 61.792 62.300 0.015 0.000 0.850 493 V CB 1.615 33.307 31.823 -0.218 0.000 0.992 493 V HN 0.695 nan 8.190 nan 0.000 0.426 494 V N 3.640 123.599 119.914 0.075 0.000 2.914 494 V HA 0.799 4.941 4.120 0.035 0.000 0.314 494 V C -2.704 173.278 176.094 -0.187 0.000 1.084 494 V CA -2.682 59.646 62.300 0.046 0.000 0.963 494 V CB 2.359 34.223 31.823 0.069 0.000 1.025 494 V HN 0.640 nan 8.190 nan 0.000 0.432 495 P HA 0.080 nan 4.420 nan 0.000 0.271 495 P C -0.067 177.102 177.300 -0.218 0.000 1.216 495 P CA 0.141 62.809 63.100 -0.720 0.000 0.776 495 P CB 0.724 32.314 31.700 -0.183 0.000 0.881 496 Y N 3.177 123.297 120.300 -0.301 0.000 2.241 496 Y HA -0.263 4.308 4.550 0.035 0.000 0.286 496 Y C 2.500 178.417 175.900 0.029 0.000 1.166 496 Y CA 2.558 60.591 58.100 -0.112 0.000 1.203 496 Y CB -0.900 37.508 38.460 -0.087 0.000 0.977 496 Y HN 0.407 nan 8.280 nan 0.000 0.529 497 S N -0.994 114.717 115.700 0.019 0.000 2.469 497 S HA -0.160 4.331 4.470 0.035 0.000 0.238 497 S C 1.395 175.988 174.600 -0.012 0.000 0.998 497 S CA 1.430 59.624 58.200 -0.010 0.000 0.957 497 S CB -0.325 62.898 63.200 0.038 0.000 0.764 497 S HN 0.648 nan 8.310 nan 0.000 0.514 498 E N -0.377 119.834 120.200 0.018 0.000 2.501 498 E HA 0.248 4.619 4.350 0.035 0.000 0.201 498 E C 0.758 177.409 176.600 0.086 0.000 1.016 498 E CA -0.422 56.010 56.400 0.053 0.000 0.920 498 E CB -0.048 29.710 29.700 0.098 0.000 1.023 498 E HN 0.439 nan 8.360 nan 0.000 0.474 499 F N 2.519 122.382 119.950 -0.146 0.000 2.063 499 F HA -0.316 4.232 4.527 0.035 0.000 0.298 499 F C 2.153 177.921 175.800 -0.053 0.000 1.109 499 F CA 1.878 59.800 58.000 -0.130 0.000 1.212 499 F CB -0.705 38.095 39.000 -0.333 0.000 0.973 499 F HN 0.052 nan 8.300 nan 0.000 0.480 500 A N -0.433 122.263 122.820 -0.207 0.000 1.851 500 A HA -0.257 4.085 4.320 0.035 0.000 0.216 500 A C 2.496 180.017 177.584 -0.106 0.000 1.195 500 A CA 2.081 53.971 52.037 -0.245 0.000 0.622 500 A CB -1.660 17.267 19.000 -0.121 0.000 0.831 500 A HN 0.571 nan 8.150 nan 0.000 0.444 501 C N -1.005 118.274 119.300 -0.034 0.000 2.413 501 C HA 0.016 4.497 4.460 0.035 0.000 0.277 501 C C 3.320 178.342 174.990 0.052 0.000 1.265 501 C CA 0.850 59.871 59.018 0.005 0.000 1.752 501 C CB -1.481 26.259 27.740 -0.000 0.000 1.998 501 C HN 0.695 nan 8.230 nan 0.000 0.489 502 A N -0.054 122.798 122.820 0.053 0.000 1.898 502 A HA -0.095 4.246 4.320 0.035 0.000 0.216 502 A C 2.029 179.730 177.584 0.196 0.000 1.181 502 A CA 1.539 53.655 52.037 0.130 0.000 0.620 502 A CB -0.636 18.436 19.000 0.119 0.000 0.819 502 A HN 0.479 nan 8.150 nan 0.000 0.442 503 L N -0.629 120.629 121.223 0.058 0.000 2.017 503 L HA -0.112 4.249 4.340 0.035 0.000 0.208 503 L C 2.265 179.185 176.870 0.083 0.000 1.073 503 L CA 2.089 56.946 54.840 0.028 0.000 0.745 503 L CB -0.656 41.233 42.059 -0.282 0.000 0.894 503 L HN 0.369 nan 8.230 nan 0.000 0.432 504 L N -1.258 120.010 121.223 0.075 0.000 1.994 504 L HA -0.242 4.119 4.340 0.035 0.000 0.208 504 L C 2.465 179.431 176.870 0.160 0.000 1.071 504 L CA 2.216 57.130 54.840 0.123 0.000 0.745 504 L CB -1.056 41.070 42.059 0.112 0.000 0.892 504 L HN 0.522 nan 8.230 nan 0.000 0.431 505 Y N -0.464 119.880 120.300 0.073 0.000 2.070 505 Y HA -0.328 4.243 4.550 0.035 0.000 0.280 505 Y C 2.276 178.301 175.900 0.208 0.000 1.148 505 Y CA 2.054 60.209 58.100 0.092 0.000 1.125 505 Y CB -1.098 37.380 38.460 0.029 0.000 0.975 505 Y HN 0.233 nan 8.280 nan 0.000 0.492 506 F N 0.189 119.898 119.950 -0.402 0.000 2.333 506 F HA -0.199 4.349 4.527 0.035 0.000 0.300 506 F C 1.952 177.605 175.800 -0.244 0.000 1.083 506 F CA 1.194 58.907 58.000 -0.478 0.000 1.395 506 F CB 0.080 39.008 39.000 -0.121 0.000 1.056 506 F HN 0.145 nan 8.300 nan 0.000 0.529 507 T N -0.322 114.212 114.554 -0.033 0.000 2.978 507 T HA 0.152 4.524 4.350 0.035 0.000 0.262 507 T C 1.173 175.812 174.700 -0.100 0.000 1.063 507 T CA 0.748 62.801 62.100 -0.078 0.000 1.140 507 T CB -0.544 68.307 68.868 -0.028 0.000 0.886 507 T HN 0.571 nan 8.240 nan 0.000 0.470 508 G N 1.639 110.407 108.800 -0.054 0.000 2.569 508 G HA2 -0.280 3.701 3.960 0.035 0.000 0.259 508 G HA3 -0.280 3.701 3.960 0.035 0.000 0.259 508 G C 0.396 175.275 174.900 -0.034 0.000 1.263 508 G CA 0.003 45.103 45.100 -0.001 0.000 0.928 508 G HN 1.007 nan 8.290 nan 0.000 0.572 509 S N -0.002 115.690 115.700 -0.013 0.000 2.617 509 S HA 0.574 5.065 4.470 0.035 0.000 0.255 509 S C 1.964 176.646 174.600 0.136 0.000 1.318 509 S CA 0.881 59.125 58.200 0.073 0.000 0.978 509 S CB 1.004 64.286 63.200 0.136 0.000 0.961 509 S HN 2.333 nan 8.310 nan 0.000 0.582 510 A N 0.243 123.138 122.820 0.126 0.000 1.902 510 A HA -0.153 4.189 4.320 0.035 0.000 0.217 510 A C 2.259 179.946 177.584 0.170 0.000 1.181 510 A CA 1.750 53.865 52.037 0.130 0.000 0.623 510 A CB -1.535 17.535 19.000 0.118 0.000 0.818 510 A HN 1.037 nan 8.150 nan 0.000 0.443 511 H N -1.773 117.390 119.070 0.156 0.000 2.423 511 H HA -0.115 4.462 4.556 0.035 0.000 0.297 511 H C 1.873 177.323 175.328 0.204 0.000 1.075 511 H CA 1.727 57.898 56.048 0.205 0.000 1.342 511 H CB -0.278 29.650 29.762 0.277 0.000 1.395 511 H HN 0.529 nan 8.280 nan 0.000 0.530 512 F N 1.705 121.694 119.950 0.065 0.000 2.113 512 F HA -0.198 4.350 4.527 0.035 0.000 0.297 512 F C 2.156 177.773 175.800 -0.304 0.000 1.103 512 F CA 1.358 59.135 58.000 -0.373 0.000 1.248 512 F CB -0.174 38.459 39.000 -0.612 0.000 0.999 512 F HN 0.077 nan 8.300 nan 0.000 0.475 513 N N 0.822 119.438 118.700 -0.141 0.000 2.069 513 N HA -0.170 4.591 4.740 0.035 0.000 0.191 513 N C 1.879 177.254 175.510 -0.224 0.000 1.031 513 N CA 1.578 54.520 53.050 -0.180 0.000 0.852 513 N CB -0.518 37.997 38.487 0.046 0.000 1.018 513 N HN 0.358 nan 8.380 nan 0.000 0.423 514 R N 0.394 120.803 120.500 -0.152 0.000 2.091 514 R HA 0.021 4.382 4.340 0.035 0.000 0.238 514 R C 2.339 178.512 176.300 -0.212 0.000 1.136 514 R CA 1.368 57.382 56.100 -0.144 0.000 0.959 514 R CB -0.276 29.958 30.300 -0.110 0.000 0.856 514 R HN 0.146 nan 8.270 nan 0.000 0.437 515 S N 0.773 116.296 115.700 -0.294 0.000 2.356 515 S HA -0.128 4.363 4.470 0.035 0.000 0.223 515 S C 1.939 176.365 174.600 -0.290 0.000 1.032 515 S CA 1.198 59.265 58.200 -0.222 0.000 1.005 515 S CB -0.115 63.061 63.200 -0.040 0.000 0.867 515 S HN 0.245 nan 8.310 nan 0.000 0.449 516 M N 0.802 120.085 119.600 -0.528 0.000 2.117 516 M HA -0.116 4.385 4.480 0.035 0.000 0.262 516 M C 2.305 178.421 176.300 -0.307 0.000 1.065 516 M CA 1.400 56.387 55.300 -0.521 0.000 1.114 516 M CB -0.243 31.884 32.600 -0.790 0.000 1.361 516 M HN 0.211 nan 8.290 nan 0.000 0.408 517 R N -0.409 119.942 120.500 -0.248 0.000 2.092 517 R HA -0.051 4.310 4.340 0.035 0.000 0.231 517 R C 2.246 178.474 176.300 -0.120 0.000 1.119 517 R CA 1.328 57.335 56.100 -0.156 0.000 0.970 517 R CB -0.497 29.735 30.300 -0.113 0.000 0.864 517 R HN 0.361 nan 8.270 nan 0.000 0.440 518 A N 1.395 124.143 122.820 -0.120 0.000 1.933 518 A HA -0.155 4.186 4.320 0.035 0.000 0.218 518 A C 2.092 179.628 177.584 -0.081 0.000 1.175 518 A CA 1.044 53.029 52.037 -0.087 0.000 0.628 518 A CB -0.405 18.547 19.000 -0.080 0.000 0.814 518 A HN 0.231 nan 8.150 nan 0.000 0.444 519 L N -0.192 120.971 121.223 -0.099 0.000 2.005 519 L HA -0.033 4.328 4.340 0.035 0.000 0.207 519 L C 2.700 179.524 176.870 -0.077 0.000 1.072 519 L CA 2.237 57.029 54.840 -0.080 0.000 0.744 519 L CB -0.882 41.120 42.059 -0.095 0.000 0.895 519 L HN 0.336 nan 8.230 nan 0.000 0.433 520 A N -0.445 122.316 122.820 -0.099 0.000 1.917 520 A HA -0.341 4.000 4.320 0.035 0.000 0.219 520 A C 2.470 180.018 177.584 -0.060 0.000 1.182 520 A CA 2.340 54.327 52.037 -0.083 0.000 0.633 520 A CB -0.759 18.183 19.000 -0.096 0.000 0.819 520 A HN 0.550 nan 8.150 nan 0.000 0.448 521 K N -0.555 119.810 120.400 -0.059 0.000 2.057 521 K HA -0.161 4.180 4.320 0.035 0.000 0.207 521 K C 2.088 178.664 176.600 -0.040 0.000 1.049 521 K CA 1.992 58.251 56.287 -0.046 0.000 0.931 521 K CB -0.378 32.095 32.500 -0.046 0.000 0.714 521 K HN 0.650 nan 8.250 nan 0.000 0.440 522 T N -1.340 113.189 114.554 -0.041 0.000 2.977 522 T HA -0.061 4.310 4.350 0.035 0.000 0.271 522 T C 1.176 175.859 174.700 -0.029 0.000 1.105 522 T CA 0.976 63.056 62.100 -0.034 0.000 1.116 522 T CB -0.084 68.765 68.868 -0.031 0.000 0.878 522 T HN 0.218 nan 8.240 nan 0.000 0.509 523 K N 0.665 121.046 120.400 -0.031 0.000 2.437 523 K HA 0.418 4.759 4.320 0.035 0.000 0.205 523 K C 1.301 177.886 176.600 -0.024 0.000 1.026 523 K CA 0.144 56.416 56.287 -0.025 0.000 1.153 523 K CB 0.318 32.803 32.500 -0.026 0.000 0.863 523 K HN 0.426 nan 8.250 nan 0.000 0.502 524 G N 1.709 110.493 108.800 -0.026 0.000 2.155 524 G HA2 -0.304 3.677 3.960 0.035 0.000 0.257 524 G HA3 -0.304 3.677 3.960 0.035 0.000 0.257 524 G C 0.116 175.001 174.900 -0.024 0.000 0.983 524 G CA 0.571 45.657 45.100 -0.024 0.000 0.676 524 G HN 0.217 nan 8.290 nan 0.000 0.528 525 M N -0.186 119.396 119.600 -0.030 0.000 2.872 525 M HA 0.707 5.208 4.480 0.035 0.000 0.290 525 M C 0.451 176.729 176.300 -0.036 0.000 1.180 525 M CA -0.309 54.972 55.300 -0.031 0.000 0.839 525 M CB 2.255 34.833 32.600 -0.036 0.000 1.667 525 M HN 0.610 nan 8.290 nan 0.000 0.512 526 S N 0.826 116.504 115.700 -0.037 0.000 2.536 526 S HA 0.792 5.283 4.470 0.035 0.000 0.271 526 S C -1.566 173.008 174.600 -0.045 0.000 1.134 526 S CA -0.912 57.264 58.200 -0.039 0.000 0.897 526 S CB 1.912 65.096 63.200 -0.027 0.000 1.094 526 S HN 0.636 nan 8.310 nan 0.000 0.473 527 L N 2.252 123.441 121.223 -0.057 0.000 2.408 527 L HA 0.932 5.293 4.340 0.035 0.000 0.268 527 L C -0.487 176.347 176.870 -0.060 0.000 0.986 527 L CA 0.288 55.090 54.840 -0.065 0.000 0.820 527 L CB 2.031 44.030 42.059 -0.100 0.000 1.303 527 L HN 1.225 nan 8.230 nan 0.000 0.411 528 S N 1.984 117.650 115.700 -0.056 0.000 2.688 528 S HA 0.445 4.937 4.470 0.035 0.000 0.275 528 S C 0.265 174.788 174.600 -0.129 0.000 1.175 528 S CA -0.150 57.995 58.200 -0.091 0.000 0.818 528 S CB 1.102 64.266 63.200 -0.059 0.000 1.157 528 S HN 0.710 nan 8.310 nan 0.000 0.482 529 E N 0.456 120.467 120.200 -0.315 0.000 2.409 529 E HA -0.172 4.199 4.350 0.035 0.000 0.198 529 E C 0.779 177.201 176.600 -0.297 0.000 1.024 529 E CA 1.171 57.338 56.400 -0.387 0.000 0.861 529 E CB -0.500 28.627 29.700 -0.955 0.000 0.788 529 E HN 0.741 nan 8.360 nan 0.000 0.521 530 H N 0.816 119.822 119.070 -0.107 0.000 2.451 530 H HA 0.491 5.068 4.556 0.035 0.000 0.294 530 H C 0.976 176.281 175.328 -0.039 0.000 1.028 530 H CA 1.037 57.049 56.048 -0.061 0.000 1.349 530 H CB 0.886 30.613 29.762 -0.058 0.000 1.444 530 H HN 0.291 nan 8.280 nan 0.000 0.538 531 A N 0.289 123.152 122.820 0.072 0.000 2.522 531 A HA 0.381 4.722 4.320 0.035 0.000 0.291 531 A C -2.051 175.534 177.584 0.001 0.000 1.039 531 A CA -0.701 51.355 52.037 0.031 0.000 0.643 531 A CB 0.598 19.620 19.000 0.036 0.000 1.310 531 A HN 0.063 nan 8.150 nan 0.000 0.436 532 L N 0.960 122.178 121.223 -0.009 0.000 2.296 532 L HA 0.823 5.184 4.340 0.035 0.000 0.286 532 L C -0.337 176.524 176.870 -0.015 0.000 1.023 532 L CA 0.244 55.070 54.840 -0.023 0.000 0.812 532 L CB 1.532 43.573 42.059 -0.029 0.000 1.223 532 L HN 0.657 nan 8.230 nan 0.000 0.421 533 S N 2.424 118.113 115.700 -0.019 0.000 2.566 533 S HA 0.735 5.226 4.470 0.035 0.000 0.298 533 S C -0.479 174.110 174.600 -0.017 0.000 1.083 533 S CA -0.541 57.650 58.200 -0.014 0.000 0.978 533 S CB 1.883 65.076 63.200 -0.012 0.000 1.073 533 S HN 0.765 nan 8.310 nan 0.000 0.491 534 T N 0.329 114.875 114.554 -0.013 0.000 2.940 534 T HA 0.608 4.979 4.350 0.035 0.000 0.288 534 T C 0.107 174.799 174.700 -0.012 0.000 1.045 534 T CA 0.310 62.402 62.100 -0.013 0.000 1.018 534 T CB 0.872 69.734 68.868 -0.010 0.000 1.151 534 T HN 1.589 nan 8.240 nan 0.000 0.529 535 A N 1.206 124.018 122.820 -0.013 0.000 2.822 535 A HA -0.097 4.245 4.320 0.035 0.000 0.287 535 A C 0.360 177.936 177.584 -0.013 0.000 1.479 535 A CA 0.724 52.754 52.037 -0.012 0.000 0.779 535 A CB -2.610 16.384 19.000 -0.010 0.000 1.022 535 A HN 0.889 nan 8.150 nan 0.000 0.532 536 V N -0.970 118.935 119.914 -0.015 0.000 2.555 536 V HA 0.451 4.592 4.120 0.035 0.000 0.286 536 V C 0.940 177.024 176.094 -0.016 0.000 1.044 536 V CA 0.542 62.833 62.300 -0.016 0.000 1.026 536 V CB 1.284 33.097 31.823 -0.018 0.000 0.981 536 V HN 1.326 nan 8.190 nan 0.000 0.480 537 V N 6.628 126.533 119.914 -0.015 0.000 2.350 537 V HA 0.647 4.788 4.120 0.035 0.000 0.276 537 V C 0.249 176.333 176.094 -0.017 0.000 1.028 537 V CA -0.582 61.708 62.300 -0.017 0.000 0.860 537 V CB 0.705 32.519 31.823 -0.015 0.000 0.990 537 V HN 0.856 nan 8.190 nan 0.000 0.453 538 R N 3.674 124.161 120.500 -0.021 0.000 2.778 538 R HA 0.526 4.888 4.340 0.035 0.000 0.277 538 R C -0.341 175.939 176.300 -0.034 0.000 0.977 538 R CA -0.776 55.311 56.100 -0.022 0.000 0.950 538 R CB 1.908 32.196 30.300 -0.020 0.000 1.165 538 R HN 1.001 nan 8.270 nan 0.000 0.474 539 N N -0.852 117.826 118.700 -0.037 0.000 2.381 539 N HA 0.056 4.818 4.740 0.035 0.000 0.289 539 N C 0.519 175.955 175.510 -0.123 0.000 1.288 539 N CA -0.377 52.627 53.050 -0.076 0.000 0.960 539 N CB -0.080 38.366 38.487 -0.069 0.000 1.116 539 N HN 0.304 nan 8.380 nan 0.000 0.557 540 T N -1.289 113.119 114.554 -0.244 0.000 2.962 540 T HA -0.071 4.300 4.350 0.035 0.000 0.270 540 T C 0.564 175.096 174.700 -0.279 0.000 1.088 540 T CA 1.038 62.960 62.100 -0.297 0.000 1.127 540 T CB -0.429 68.192 68.868 -0.411 0.000 0.883 540 T HN 0.441 nan 8.240 nan 0.000 0.493 541 H N -0.235 118.821 119.070 -0.023 0.000 2.551 541 H HA 0.363 4.941 4.556 0.037 0.000 0.271 541 H C 1.987 177.296 175.328 -0.032 0.000 0.984 541 H CA 0.371 56.402 56.048 -0.028 0.000 1.164 541 H CB 0.134 29.884 29.762 -0.021 0.000 1.437 541 H HN 0.488 nan 8.280 nan 0.000 0.550 542 G N 0.175 108.998 108.800 0.039 0.000 2.176 542 G HA2 -0.286 3.696 3.960 0.035 0.000 0.253 542 G HA3 -0.286 3.696 3.960 0.035 0.000 0.253 542 G C 0.763 175.675 174.900 0.019 0.000 0.979 542 G CA 0.022 45.130 45.100 0.014 0.000 0.641 542 G HN 0.768 nan 8.290 nan 0.000 0.530 543 C N 1.506 120.831 119.300 0.041 0.000 2.593 543 C HA 0.746 5.228 4.460 0.035 0.000 0.409 543 C C 1.090 176.088 174.990 0.014 0.000 1.304 543 C CA 0.201 59.239 59.018 0.033 0.000 2.007 543 C CB 0.211 27.983 27.740 0.054 0.000 2.614 543 C HN 0.632 nan 8.230 nan 0.000 0.585 544 K N 3.826 124.230 120.400 0.007 0.000 2.351 544 K HA 0.372 4.713 4.320 0.035 0.000 0.287 544 K C 0.957 177.558 176.600 0.000 0.000 1.068 544 K CA 0.661 56.948 56.287 -0.001 0.000 0.998 544 K CB 0.220 32.718 32.500 -0.003 0.000 0.968 544 K HN 0.865 nan 8.250 nan 0.000 0.464 545 V N 3.911 123.823 119.914 -0.004 0.000 2.374 545 V HA 0.127 4.268 4.120 0.035 0.000 0.241 545 V C 1.043 177.134 176.094 -0.006 0.000 1.034 545 V CA 1.521 63.819 62.300 -0.004 0.000 1.037 545 V CB -0.520 31.299 31.823 -0.008 0.000 0.682 545 V HN 0.748 nan 8.190 nan 0.000 0.463 546 G N 0.001 108.796 108.800 -0.009 0.000 2.367 546 G HA2 0.525 4.506 3.960 0.035 0.000 0.314 546 G HA3 0.525 4.506 3.960 0.035 0.000 0.314 546 G C -1.280 173.614 174.900 -0.010 0.000 1.130 546 G CA -0.258 44.837 45.100 -0.010 0.000 0.864 546 G HN 0.270 nan 8.290 nan 0.000 0.486 547 P HA 0.020 nan 4.420 nan 0.000 0.219 547 P C 1.306 178.599 177.300 -0.011 0.000 1.150 547 P CA 1.353 64.446 63.100 -0.011 0.000 0.814 547 P CB 0.252 31.944 31.700 -0.012 0.000 0.787 548 G N 0.710 109.504 108.800 -0.011 0.000 2.593 548 G HA2 -0.227 3.754 3.960 0.035 0.000 0.237 548 G HA3 -0.227 3.754 3.960 0.035 0.000 0.237 548 G C -0.754 174.141 174.900 -0.009 0.000 1.312 548 G CA -0.461 44.633 45.100 -0.010 0.000 0.896 548 G HN 0.386 nan 8.290 nan 0.000 0.574 549 R N -0.961 119.534 120.500 -0.008 0.000 2.534 549 R HA 0.553 4.914 4.340 0.035 0.000 0.301 549 R C -0.377 175.919 176.300 -0.005 0.000 0.961 549 R CA -0.878 55.219 56.100 -0.006 0.000 0.871 549 R CB 2.321 32.619 30.300 -0.004 0.000 1.170 549 R HN 0.430 nan 8.270 nan 0.000 0.446 550 V N 5.075 124.986 119.914 -0.004 0.000 2.508 550 V HA 0.129 4.270 4.120 0.035 0.000 0.281 550 V C 0.498 176.592 176.094 -0.000 0.000 1.041 550 V CA -0.130 62.169 62.300 -0.002 0.000 1.016 550 V CB 0.684 32.507 31.823 0.001 0.000 0.984 550 V HN 0.523 nan 8.190 nan 0.000 0.478 551 L N 8.023 129.245 121.223 -0.001 0.000 2.326 551 L HA 0.412 4.773 4.340 0.035 0.000 0.278 551 L C -1.855 175.017 176.870 0.003 0.000 1.092 551 L CA -1.700 53.140 54.840 0.001 0.000 0.810 551 L CB 1.404 43.462 42.059 -0.002 0.000 1.153 551 L HN 0.464 nan 8.230 nan 0.000 0.439 552 P HA 0.066 nan 4.420 nan 0.000 0.271 552 P C -0.550 176.753 177.300 0.005 0.000 1.226 552 P CA -0.145 62.959 63.100 0.006 0.000 0.765 552 P CB 0.630 32.335 31.700 0.010 0.000 0.835 553 T N 0.099 114.653 114.554 0.000 0.000 3.305 553 T HA 0.291 4.662 4.350 0.035 0.000 0.348 553 T C -1.627 173.063 174.700 -0.017 0.000 1.394 553 T CA -1.537 60.563 62.100 -0.001 0.000 1.549 553 T CB 0.950 69.817 68.868 -0.001 0.000 0.962 553 T HN 0.193 nan 8.240 nan 0.000 0.609 554 P HA 0.046 nan 4.420 nan 0.000 0.226 554 P C 0.523 177.802 177.300 -0.035 0.000 1.153 554 P CA 0.760 63.844 63.100 -0.027 0.000 0.777 554 P CB 0.096 31.796 31.700 -0.001 0.000 0.794 555 T N -4.979 109.557 114.554 -0.030 0.000 2.864 555 T HA 0.308 4.679 4.350 0.035 0.000 0.299 555 T C 0.829 175.528 174.700 -0.002 0.000 1.166 555 T CA -0.721 61.351 62.100 -0.045 0.000 1.007 555 T CB 2.031 70.873 68.868 -0.043 0.000 1.219 555 T HN -0.217 nan 8.240 nan 0.000 0.506 556 E N 0.377 120.590 120.200 0.021 0.000 2.118 556 E HA -0.140 4.231 4.350 0.035 0.000 0.195 556 E C 1.817 178.637 176.600 0.367 0.000 0.992 556 E CA 1.166 57.687 56.400 0.202 0.000 0.804 556 E CB -0.058 29.822 29.700 0.300 0.000 0.741 556 E HN 0.597 nan 8.360 nan 0.000 0.458 557 K N 0.701 121.191 120.400 0.149 0.000 2.103 557 K HA -0.173 4.168 4.320 0.035 0.000 0.207 557 K C 1.735 178.449 176.600 0.191 0.000 1.048 557 K CA 1.331 57.683 56.287 0.109 0.000 0.930 557 K CB -0.034 32.329 32.500 -0.227 0.000 0.716 557 K HN 0.149 nan 8.250 nan 0.000 0.444 558 D N 0.504 120.969 120.400 0.108 0.000 2.117 558 D HA -0.137 4.524 4.640 0.035 0.000 0.197 558 D C 2.003 178.370 176.300 0.112 0.000 0.987 558 D CA 1.103 55.154 54.000 0.085 0.000 0.829 558 D CB -0.099 40.725 40.800 0.040 0.000 0.961 558 D HN -0.027 nan 8.370 nan 0.000 0.460 559 V N 0.944 120.937 119.914 0.131 0.000 2.287 559 V HA -0.253 3.888 4.120 0.035 0.000 0.248 559 V C 2.257 178.381 176.094 0.049 0.000 1.053 559 V CA 1.445 63.777 62.300 0.054 0.000 1.027 559 V CB -0.701 31.121 31.823 -0.002 0.000 0.646 559 V HN 0.047 nan 8.190 nan 0.000 0.447 560 F N 0.266 120.269 119.950 0.088 0.000 2.102 560 F HA -0.147 4.401 4.527 0.036 0.000 0.298 560 F C 2.631 178.474 175.800 0.071 0.000 1.105 560 F CA 2.142 60.202 58.000 0.099 0.000 1.239 560 F CB -0.553 38.558 39.000 0.184 0.000 0.991 560 F HN -0.030 nan 8.300 nan 0.000 0.474 561 R N 0.826 121.485 120.500 0.265 0.000 2.082 561 R HA -0.187 4.175 4.340 0.035 0.000 0.234 561 R C 2.176 178.530 176.300 0.090 0.000 1.136 561 R CA 1.768 57.958 56.100 0.150 0.000 0.935 561 R CB -0.751 29.613 30.300 0.106 0.000 0.842 561 R HN 0.287 nan 8.270 nan 0.000 0.430 562 L N 0.742 122.004 121.223 0.065 0.000 2.263 562 L HA -0.175 4.186 4.340 0.035 0.000 0.216 562 L C 1.878 178.757 176.870 0.014 0.000 1.111 562 L CA 0.899 55.757 54.840 0.030 0.000 0.773 562 L CB -0.166 41.902 42.059 0.015 0.000 0.906 562 L HN 0.332 nan 8.230 nan 0.000 0.439 563 L N -0.524 120.706 121.223 0.012 0.000 2.628 563 L HA 0.213 4.574 4.340 0.035 0.000 0.229 563 L C 1.262 178.145 176.870 0.021 0.000 1.137 563 L CA 0.118 54.950 54.840 -0.014 0.000 0.909 563 L CB -0.200 41.812 42.059 -0.078 0.000 1.137 563 L HN 0.383 nan 8.230 nan 0.000 0.470 564 G N 1.312 110.144 108.800 0.052 0.000 2.305 564 G HA2 -0.281 3.700 3.960 0.035 0.000 0.287 564 G HA3 -0.281 3.700 3.960 0.035 0.000 0.287 564 G C -0.121 174.836 174.900 0.095 0.000 1.036 564 G CA 0.208 45.348 45.100 0.066 0.000 0.887 564 G HN 0.283 nan 8.290 nan 0.000 0.505 565 L N 0.511 121.825 121.223 0.150 0.000 2.346 565 L HA 0.557 4.919 4.340 0.035 0.000 0.274 565 L C -1.740 175.305 176.870 0.292 0.000 1.007 565 L CA -2.515 52.457 54.840 0.220 0.000 0.818 565 L CB 2.311 44.519 42.059 0.249 0.000 1.284 565 L HN -0.050 nan 8.230 nan 0.000 0.424 566 P HA -0.007 nan 4.420 nan 0.000 0.276 566 P C -0.967 176.405 177.300 0.120 0.000 1.230 566 P CA -0.162 63.037 63.100 0.166 0.000 0.776 566 P CB 0.542 32.311 31.700 0.116 0.000 0.888 567 Y N 4.226 124.428 120.300 -0.163 0.000 2.683 567 Y HA 0.042 4.613 4.550 0.036 0.000 0.340 567 Y C 0.525 176.094 175.900 -0.552 0.000 1.245 567 Y CA 0.436 58.149 58.100 -0.646 0.000 1.485 567 Y CB 0.631 38.818 38.460 -0.455 0.000 1.328 567 Y HN 0.309 nan 8.280 nan 0.000 0.603 568 R N 4.651 124.047 120.500 -1.841 0.000 2.532 568 R HA 0.219 4.580 4.340 0.035 0.000 0.297 568 R C -0.887 174.670 176.300 -1.239 0.000 0.984 568 R CA -1.107 54.369 56.100 -1.039 0.000 0.884 568 R CB 1.599 31.625 30.300 -0.457 0.000 1.182 568 R HN 0.629 nan 8.270 nan 0.000 0.442 569 E N 2.837 122.650 120.200 -0.644 0.000 2.418 569 E HA 0.007 4.378 4.350 0.035 0.000 0.261 569 E C -1.619 174.786 176.600 -0.326 0.000 1.070 569 E CA -1.756 54.436 56.400 -0.347 0.000 0.931 569 E CB 0.534 30.157 29.700 -0.128 0.000 0.954 569 E HN 0.289 nan 8.360 nan 0.000 0.439 570 P HA -0.249 nan 4.420 nan 0.000 0.217 570 P C 0.994 178.167 177.300 -0.212 0.000 1.158 570 P CA 2.483 65.458 63.100 -0.208 0.000 0.887 570 P CB 0.122 31.753 31.700 -0.115 0.000 0.792 571 A N -0.350 122.377 122.820 -0.154 0.000 2.076 571 A HA -0.223 4.118 4.320 0.035 0.000 0.220 571 A C 1.764 179.285 177.584 -0.105 0.000 1.160 571 A CA 1.545 53.513 52.037 -0.116 0.000 0.653 571 A CB -1.068 17.879 19.000 -0.088 0.000 0.801 571 A HN 0.302 nan 8.150 nan 0.000 0.455 572 E N -0.924 119.186 120.200 -0.149 0.000 2.465 572 E HA 0.052 4.423 4.350 0.035 0.000 0.191 572 E C 0.946 177.468 176.600 -0.130 0.000 1.053 572 E CA -0.051 56.296 56.400 -0.088 0.000 0.869 572 E CB 0.151 29.788 29.700 -0.104 0.000 0.977 572 E HN 0.564 nan 8.360 nan 0.000 0.483 573 R N 0.528 120.806 120.500 -0.369 0.000 2.472 573 R HA 0.058 4.419 4.340 0.035 0.000 0.279 573 R C 0.116 176.187 176.300 -0.381 0.000 0.953 573 R CA -0.095 55.477 56.100 -0.880 0.000 1.088 573 R CB 0.327 29.806 30.300 -1.367 0.000 1.197 573 R HN -0.067 nan 8.270 nan 0.000 0.536 574 D N 0.780 121.172 120.400 -0.013 0.000 2.767 574 D HA -0.027 4.634 4.640 0.035 0.000 0.231 574 D C -0.400 176.099 176.300 0.331 0.000 1.105 574 D CA 0.021 54.083 54.000 0.102 0.000 1.024 574 D CB 0.007 40.834 40.800 0.044 0.000 1.123 574 D HN 0.011 nan 8.370 nan 0.000 0.470 575 W N 0.000 121.328 121.300 0.046 0.000 2.388 575 W HA 0.000 4.681 4.660 0.034 0.000 0.303 575 W CA 0.000 57.388 57.345 0.071 0.000 1.226 575 W CB 0.000 29.633 29.460 0.288 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535