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 2pfq_1_A DATA FIRST_RESID 252 DATA SEQUENCE HNLHITEKLE VLAKAYSVQG DKWRALGYAK AINALKSFHK PVTSYQEACS DATA SEQUENCE IPGIGKRMAE KIIEILESGH LRKLDHISES VPVLELFSNI WGAGTKTAQM DATA SEQUENCE WYQQGFRSLE DIRSQASLTT QQAIGLKHYS DFLERMPREE ATEIEQTVQK DATA SEQUENCE AAQAFNSGLL CVACGSYRRG KATCGDVDVL ITHPDGRSHR GIFSRLLDSL DATA SEQUENCE RQEGFLTDDL VSQEENGQQQ KYLGVCRLPG PGRRHRRLDI IVVPYSEFAC DATA SEQUENCE ALLYFTGSAH FNRSMRALAK TKGMSLSEHA LSTAVVRNTH GAKVGPGRVL DATA SEQUENCE PTPTEKDVFR LLGLPYREPA ERDW 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 252 H HA 0.000 nan 4.556 nan 0.000 0.296 252 H C 0.000 175.347 175.328 0.032 0.000 0.993 252 H CA 0.000 56.063 56.048 0.025 0.000 1.023 252 H CB 0.000 29.775 29.762 0.021 0.000 1.292 253 N N 0.739 119.204 118.700 -0.392 0.000 2.816 253 N HA -0.146 4.588 4.740 -0.010 0.000 0.247 253 N C -0.099 175.128 175.510 -0.472 0.000 1.100 253 N CA 0.751 53.596 53.050 -0.343 0.000 0.687 253 N CB -1.590 36.827 38.487 -0.118 0.000 1.003 253 N HN 0.865 nan 8.380 nan 0.000 0.554 254 L N 1.078 121.738 121.223 -0.938 0.000 2.593 254 L HA 0.097 4.431 4.340 -0.010 0.000 0.287 254 L C 2.315 179.143 176.870 -0.069 0.000 1.243 254 L CA 1.113 55.736 54.840 -0.363 0.000 0.890 254 L CB -0.330 41.685 42.059 -0.074 0.000 1.134 254 L HN 0.672 nan 8.230 nan 0.000 0.502 255 H N 2.342 121.362 119.070 -0.082 0.000 2.539 255 H HA -0.203 4.347 4.556 -0.009 0.000 0.292 255 H C 1.704 177.022 175.328 -0.016 0.000 1.069 255 H CA 2.063 58.088 56.048 -0.038 0.000 1.244 255 H CB -0.055 29.699 29.762 -0.014 0.000 1.365 255 H HN 0.833 nan 8.280 nan 0.000 0.575 256 I N 1.793 122.136 120.570 -0.378 0.000 2.277 256 I HA -0.211 3.953 4.170 -0.010 0.000 0.243 256 I C 2.424 178.447 176.117 -0.155 0.000 1.094 256 I CA 1.697 62.778 61.300 -0.364 0.000 1.393 256 I CB -0.308 37.603 38.000 -0.149 0.000 1.078 256 I HN 0.409 nan 8.210 nan 0.000 0.417 257 T N -2.198 112.310 114.554 -0.077 0.000 2.833 257 T HA -0.251 4.093 4.350 -0.010 0.000 0.269 257 T C 1.700 176.383 174.700 -0.029 0.000 1.054 257 T CA 1.562 63.647 62.100 -0.025 0.000 1.135 257 T CB -0.561 68.303 68.868 -0.007 0.000 0.869 257 T HN 0.567 nan 8.240 nan 0.000 0.466 258 E N 0.961 121.128 120.200 -0.056 0.000 2.409 258 E HA -0.065 4.279 4.350 -0.010 0.000 0.198 258 E C 1.874 178.447 176.600 -0.044 0.000 1.024 258 E CA 0.615 56.993 56.400 -0.037 0.000 0.861 258 E CB 0.024 29.710 29.700 -0.023 0.000 0.788 258 E HN 0.572 nan 8.360 nan 0.000 0.521 259 K N -0.526 119.830 120.400 -0.073 0.000 2.354 259 K HA 0.134 4.448 4.320 -0.010 0.000 0.194 259 K C 1.812 178.395 176.600 -0.029 0.000 1.045 259 K CA -0.036 56.209 56.287 -0.070 0.000 1.026 259 K CB 0.474 32.899 32.500 -0.125 0.000 0.866 259 K HN 0.146 nan 8.250 nan 0.000 0.530 260 L N 0.815 122.044 121.223 0.011 0.000 2.162 260 L HA -0.041 4.293 4.340 -0.010 0.000 0.205 260 L C 1.786 178.710 176.870 0.090 0.000 1.086 260 L CA 1.063 55.968 54.840 0.109 0.000 0.778 260 L CB -0.196 41.954 42.059 0.153 0.000 0.928 260 L HN 0.133 nan 8.230 nan 0.000 0.446 261 E N 0.063 120.291 120.200 0.046 0.000 2.160 261 E HA -0.186 4.158 4.350 -0.010 0.000 0.195 261 E C 2.195 178.780 176.600 -0.026 0.000 0.991 261 E CA 1.153 57.568 56.400 0.024 0.000 0.810 261 E CB -0.107 29.602 29.700 0.016 0.000 0.742 261 E HN 0.243 nan 8.360 nan 0.000 0.466 262 V N 1.088 120.977 119.914 -0.041 0.000 2.568 262 V HA -0.239 3.875 4.120 -0.010 0.000 0.253 262 V C 2.089 178.096 176.094 -0.145 0.000 1.072 262 V CA 1.404 63.658 62.300 -0.076 0.000 1.084 262 V CB -0.320 31.463 31.823 -0.067 0.000 0.676 262 V HN 0.278 nan 8.190 nan 0.000 0.469 263 L N -0.688 120.433 121.223 -0.170 0.000 2.145 263 L HA 0.081 4.415 4.340 -0.010 0.000 0.201 263 L C 2.709 179.335 176.870 -0.408 0.000 1.075 263 L CA 1.071 55.689 54.840 -0.371 0.000 0.773 263 L CB -0.649 41.192 42.059 -0.363 0.000 0.936 263 L HN 0.299 nan 8.230 nan 0.000 0.451 264 A N 0.896 123.596 122.820 -0.201 0.000 1.884 264 A HA -0.360 3.954 4.320 -0.010 0.000 0.219 264 A C 2.535 180.072 177.584 -0.079 0.000 1.197 264 A CA 3.036 55.028 52.037 -0.076 0.000 0.637 264 A CB -0.958 18.083 19.000 0.067 0.000 0.827 264 A HN 0.359 nan 8.150 nan 0.000 0.450 265 K N -0.839 119.509 120.400 -0.088 0.000 2.148 265 K HA 0.246 4.560 4.320 -0.010 0.000 0.204 265 K C 2.366 178.893 176.600 -0.121 0.000 1.050 265 K CA 1.899 58.139 56.287 -0.078 0.000 0.942 265 K CB -1.333 31.130 32.500 -0.061 0.000 0.724 265 K HN 0.970 nan 8.250 nan 0.000 0.446 266 A N 0.128 122.818 122.820 -0.216 0.000 1.858 266 A HA -0.032 4.282 4.320 -0.010 0.000 0.216 266 A C 2.328 179.760 177.584 -0.252 0.000 1.190 266 A CA 1.651 53.513 52.037 -0.291 0.000 0.617 266 A CB -0.644 18.078 19.000 -0.464 0.000 0.827 266 A HN 0.606 nan 8.150 nan 0.000 0.443 267 Y N 0.168 120.364 120.300 -0.174 0.000 2.421 267 Y HA -0.080 4.462 4.550 -0.013 0.000 0.292 267 Y C 3.057 178.878 175.900 -0.132 0.000 1.136 267 Y CA 0.672 58.675 58.100 -0.161 0.000 1.255 267 Y CB -0.689 37.648 38.460 -0.204 0.000 0.991 267 Y HN 0.384 nan 8.280 nan 0.000 0.552 268 S N -0.039 115.669 115.700 0.012 0.000 2.335 268 S HA -0.143 4.321 4.470 -0.010 0.000 0.217 268 S C 2.314 176.881 174.600 -0.054 0.000 1.032 268 S CA 1.630 59.811 58.200 -0.033 0.000 0.985 268 S CB -0.915 62.261 63.200 -0.039 0.000 0.896 268 S HN 0.285 nan 8.310 nan 0.000 0.445 269 V N 0.455 120.335 119.914 -0.058 0.000 2.469 269 V HA -0.115 3.999 4.120 -0.010 0.000 0.251 269 V C 2.039 178.094 176.094 -0.066 0.000 1.064 269 V CA 2.023 64.289 62.300 -0.057 0.000 1.066 269 V CB -1.313 30.477 31.823 -0.056 0.000 0.667 269 V HN 0.557 nan 8.190 nan 0.000 0.461 270 Q N 1.055 120.816 119.800 -0.064 0.000 2.482 270 Q HA 0.256 4.590 4.340 -0.010 0.000 0.209 270 Q C 1.710 177.679 176.000 -0.052 0.000 0.961 270 Q CA 0.648 56.415 55.803 -0.060 0.000 0.945 270 Q CB 0.070 28.789 28.738 -0.032 0.000 1.012 270 Q HN 0.982 nan 8.270 nan 0.000 0.515 271 G N 1.560 110.321 108.800 -0.065 0.000 2.136 271 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.242 271 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.242 271 G C -0.080 174.753 174.900 -0.113 0.000 0.989 271 G CA 0.221 45.262 45.100 -0.097 0.000 0.682 271 G HN 0.384 nan 8.290 nan 0.000 0.522 272 D N 0.900 121.258 120.400 -0.070 0.000 2.943 272 D HA 0.490 5.125 4.640 -0.010 0.000 0.249 272 D C 1.944 178.166 176.300 -0.130 0.000 1.231 272 D CA 0.949 54.898 54.000 -0.086 0.000 0.979 272 D CB -0.224 40.551 40.800 -0.042 0.000 1.053 272 D HN 0.608 nan 8.370 nan 0.000 0.504 273 K N 0.830 121.064 120.400 -0.278 0.000 2.030 273 K HA -0.236 4.078 4.320 -0.010 0.000 0.222 273 K C 1.886 178.346 176.600 -0.233 0.000 1.056 273 K CA 1.998 58.048 56.287 -0.395 0.000 0.957 273 K CB -1.732 30.290 32.500 -0.797 0.000 0.727 273 K HN 0.556 nan 8.250 nan 0.000 0.452 274 W N -0.094 121.196 121.300 -0.018 0.000 2.335 274 W HA -0.177 4.479 4.660 -0.007 0.000 0.311 274 W C 2.788 179.301 176.519 -0.010 0.000 1.213 274 W CA 1.124 58.461 57.345 -0.014 0.000 1.274 274 W CB -0.094 29.353 29.460 -0.023 0.000 1.148 274 W HN 0.415 nan 8.180 nan 0.000 0.498 275 R N 0.996 121.596 120.500 0.166 0.000 2.081 275 R HA -0.147 4.187 4.340 -0.010 0.000 0.235 275 R C 2.260 178.642 176.300 0.137 0.000 1.131 275 R CA 1.879 58.011 56.100 0.053 0.000 0.960 275 R CB -0.646 29.499 30.300 -0.257 0.000 0.856 275 R HN 0.103 nan 8.270 nan 0.000 0.436 276 A N 0.735 123.608 122.820 0.087 0.000 2.019 276 A HA -0.117 4.197 4.320 -0.010 0.000 0.219 276 A C 1.982 179.665 177.584 0.165 0.000 1.164 276 A CA 1.054 53.170 52.037 0.132 0.000 0.644 276 A CB -0.446 18.595 19.000 0.067 0.000 0.805 276 A HN 0.400 nan 8.150 nan 0.000 0.449 277 L N -0.129 121.193 121.223 0.165 0.000 2.109 277 L HA 0.078 4.412 4.340 -0.010 0.000 0.207 277 L C 2.356 179.328 176.870 0.170 0.000 1.086 277 L CA 1.966 56.907 54.840 0.169 0.000 0.760 277 L CB -0.981 41.240 42.059 0.271 0.000 0.910 277 L HN 0.284 nan 8.230 nan 0.000 0.437 278 G N -1.378 107.544 108.800 0.203 0.000 2.421 278 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.216 278 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.216 278 G C 1.307 176.286 174.900 0.131 0.000 1.171 278 G CA 1.012 46.199 45.100 0.145 0.000 0.775 278 G HN 0.459 nan 8.290 nan 0.000 0.543 279 Y N 1.294 121.632 120.300 0.062 0.000 2.509 279 Y HA 0.216 4.761 4.550 -0.008 0.000 0.293 279 Y C 2.913 178.841 175.900 0.045 0.000 1.133 279 Y CA 0.199 58.339 58.100 0.066 0.000 1.283 279 Y CB -0.160 38.364 38.460 0.106 0.000 1.001 279 Y HN 0.279 nan 8.280 nan 0.000 0.555 280 A N 0.246 123.175 122.820 0.181 0.000 1.873 280 A HA -0.161 4.153 4.320 -0.010 0.000 0.215 280 A C 2.169 179.778 177.584 0.041 0.000 1.186 280 A CA 1.625 53.713 52.037 0.085 0.000 0.616 280 A CB -0.306 18.716 19.000 0.038 0.000 0.823 280 A HN 0.343 nan 8.150 nan 0.000 0.442 281 K N -0.482 119.940 120.400 0.037 0.000 2.243 281 K HA 0.175 4.489 4.320 -0.010 0.000 0.201 281 K C 2.166 178.796 176.600 0.050 0.000 1.051 281 K CA 0.714 57.028 56.287 0.046 0.000 0.970 281 K CB -0.160 32.378 32.500 0.064 0.000 0.755 281 K HN 0.401 nan 8.250 nan 0.000 0.465 282 A N 1.394 124.227 122.820 0.023 0.000 1.972 282 A HA -0.110 4.204 4.320 -0.010 0.000 0.219 282 A C 2.007 179.601 177.584 0.017 0.000 1.169 282 A CA 1.183 53.215 52.037 -0.009 0.000 0.635 282 A CB -0.441 18.508 19.000 -0.084 0.000 0.810 282 A HN 0.154 nan 8.150 nan 0.000 0.446 283 I N -0.738 119.859 120.570 0.045 0.000 2.400 283 I HA -0.147 4.017 4.170 -0.010 0.000 0.248 283 I C 2.235 178.396 176.117 0.073 0.000 1.109 283 I CA 1.288 62.625 61.300 0.061 0.000 1.425 283 I CB -0.298 37.747 38.000 0.076 0.000 1.094 283 I HN 0.379 nan 8.210 nan 0.000 0.425 284 N N 1.327 120.078 118.700 0.085 0.000 2.364 284 N HA -0.124 4.610 4.740 -0.010 0.000 0.183 284 N C 1.620 177.195 175.510 0.109 0.000 1.022 284 N CA 1.337 54.459 53.050 0.120 0.000 0.883 284 N CB 0.121 38.711 38.487 0.172 0.000 0.965 284 N HN 0.340 nan 8.380 nan 0.000 0.438 285 A N 0.256 123.122 122.820 0.077 0.000 1.861 285 A HA 0.090 4.404 4.320 -0.010 0.000 0.212 285 A C 2.081 179.686 177.584 0.034 0.000 1.199 285 A CA 0.623 52.687 52.037 0.044 0.000 0.613 285 A CB -0.715 18.297 19.000 0.020 0.000 0.846 285 A HN 0.303 nan 8.150 nan 0.000 0.446 286 L N -0.428 120.827 121.223 0.052 0.000 2.261 286 L HA -0.192 4.142 4.340 -0.010 0.000 0.216 286 L C 2.960 179.945 176.870 0.192 0.000 1.114 286 L CA 1.498 56.398 54.840 0.100 0.000 0.777 286 L CB -0.606 41.532 42.059 0.132 0.000 0.910 286 L HN 0.549 nan 8.230 nan 0.000 0.440 287 K N -0.859 119.623 120.400 0.136 0.000 2.361 287 K HA 0.078 4.392 4.320 -0.010 0.000 0.196 287 K C 1.728 178.402 176.600 0.124 0.000 1.039 287 K CA 1.022 57.396 56.287 0.144 0.000 1.001 287 K CB -0.211 32.349 32.500 0.100 0.000 0.795 287 K HN 0.238 nan 8.250 nan 0.000 0.495 288 S N -0.032 115.715 115.700 0.077 0.000 2.582 288 S HA 0.236 4.700 4.470 -0.010 0.000 0.234 288 S C -0.438 174.148 174.600 -0.022 0.000 0.961 288 S CA -0.634 57.590 58.200 0.040 0.000 0.953 288 S CB -0.670 62.549 63.200 0.031 0.000 0.800 288 S HN 0.484 nan 8.310 nan 0.000 0.471 289 F N 3.708 123.619 119.950 -0.066 0.000 2.421 289 F HA 0.228 4.749 4.527 -0.010 0.000 0.358 289 F C 1.697 177.340 175.800 -0.261 0.000 1.115 289 F CA -1.622 56.214 58.000 -0.275 0.000 1.160 289 F CB -0.271 38.501 39.000 -0.381 0.000 1.123 289 F HN 0.639 nan 8.300 nan 0.000 0.508 290 H N 2.507 121.546 119.070 -0.052 0.000 2.394 290 H HA 0.139 4.690 4.556 -0.010 0.000 0.297 290 H C 0.497 175.799 175.328 -0.043 0.000 1.113 290 H CA 1.929 57.956 56.048 -0.034 0.000 1.277 290 H CB -0.521 29.222 29.762 -0.031 0.000 1.370 290 H HN 0.763 nan 8.280 nan 0.000 0.506 291 K N 0.414 120.870 120.400 0.093 0.000 2.570 291 K HA 0.424 4.738 4.320 -0.010 0.000 0.256 291 K C -3.281 173.225 176.600 -0.156 0.000 0.939 291 K CA -1.448 54.871 56.287 0.054 0.000 0.833 291 K CB 0.263 32.875 32.500 0.187 0.000 1.318 291 K HN 0.125 nan 8.250 nan 0.000 0.433 292 P HA 0.416 nan 4.420 nan 0.000 0.266 292 P C -0.017 177.201 177.300 -0.136 0.000 1.195 292 P CA -0.116 62.776 63.100 -0.346 0.000 0.768 292 P CB 0.764 32.350 31.700 -0.189 0.000 0.838 293 V N 1.616 121.456 119.914 -0.124 0.000 3.096 293 V HA 0.705 4.819 4.120 -0.010 0.000 0.319 293 V C 0.865 176.962 176.094 0.006 0.000 1.082 293 V CA -0.068 62.205 62.300 -0.045 0.000 1.022 293 V CB 1.666 33.456 31.823 -0.055 0.000 1.103 293 V HN 0.614 nan 8.190 nan 0.000 0.455 294 T N -1.757 112.811 114.554 0.022 0.000 3.794 294 T HA 0.510 4.854 4.350 -0.010 0.000 0.300 294 T C -0.172 174.559 174.700 0.052 0.000 0.961 294 T CA 0.458 62.585 62.100 0.045 0.000 1.025 294 T CB -0.342 68.554 68.868 0.046 0.000 1.175 294 T HN 1.414 nan 8.240 nan 0.000 0.474 295 S N 0.196 115.926 115.700 0.050 0.000 2.571 295 S HA 0.452 4.916 4.470 -0.010 0.000 0.284 295 S C 0.208 174.864 174.600 0.093 0.000 1.128 295 S CA -0.623 57.619 58.200 0.069 0.000 0.970 295 S CB 1.228 64.454 63.200 0.043 0.000 1.039 295 S HN 0.332 nan 8.310 nan 0.000 0.485 296 Y N 4.308 124.609 120.300 0.001 0.000 2.298 296 Y HA -0.136 4.408 4.550 -0.010 0.000 0.287 296 Y C 2.191 178.087 175.900 -0.007 0.000 1.164 296 Y CA 2.907 61.005 58.100 -0.003 0.000 1.229 296 Y CB -0.528 37.932 38.460 -0.000 0.000 0.977 296 Y HN 0.824 nan 8.280 nan 0.000 0.538 297 Q N 0.509 120.253 119.800 -0.093 0.000 2.042 297 Q HA -0.057 4.277 4.340 -0.010 0.000 0.194 297 Q C 2.235 178.157 176.000 -0.129 0.000 0.978 297 Q CA 1.126 56.825 55.803 -0.172 0.000 0.828 297 Q CB -1.161 27.539 28.738 -0.064 0.000 0.901 297 Q HN 0.663 nan 8.270 nan 0.000 0.461 298 E N -0.013 120.150 120.200 -0.062 0.000 2.208 298 E HA -0.232 4.112 4.350 -0.010 0.000 0.202 298 E C 2.009 178.569 176.600 -0.068 0.000 1.014 298 E CA 1.292 57.662 56.400 -0.049 0.000 0.819 298 E CB -0.229 29.458 29.700 -0.022 0.000 0.735 298 E HN 0.653 nan 8.360 nan 0.000 0.469 299 A N 0.296 123.068 122.820 -0.081 0.000 1.832 299 A HA -0.173 4.141 4.320 -0.010 0.000 0.214 299 A C 2.505 180.022 177.584 -0.112 0.000 1.204 299 A CA 1.236 53.222 52.037 -0.084 0.000 0.606 299 A CB -0.973 17.992 19.000 -0.059 0.000 0.849 299 A HN 0.532 nan 8.150 nan 0.000 0.445 300 C N -0.030 119.163 119.300 -0.178 0.000 2.392 300 C HA -0.125 4.329 4.460 -0.010 0.000 0.276 300 C C 3.551 178.467 174.990 -0.123 0.000 1.212 300 C CA 1.512 60.419 59.018 -0.185 0.000 1.791 300 C CB -1.750 25.817 27.740 -0.288 0.000 2.063 300 C HN 0.761 nan 8.230 nan 0.000 0.481 301 S N 0.653 116.289 115.700 -0.108 0.000 2.359 301 S HA 0.070 4.534 4.470 -0.010 0.000 0.223 301 S C 1.311 175.874 174.600 -0.061 0.000 1.039 301 S CA 1.774 59.929 58.200 -0.074 0.000 1.042 301 S CB -1.114 62.050 63.200 -0.060 0.000 0.915 301 S HN 0.908 nan 8.310 nan 0.000 0.439 302 I N 3.521 124.052 120.570 -0.064 0.000 2.919 302 I HA 0.336 4.500 4.170 -0.010 0.000 0.299 302 I C -1.714 174.374 176.117 -0.049 0.000 1.221 302 I CA -1.589 59.677 61.300 -0.057 0.000 1.424 302 I CB -0.804 37.155 38.000 -0.068 0.000 1.358 302 I HN 0.333 nan 8.210 nan 0.000 0.551 303 P HA 0.307 nan 4.420 nan 0.000 0.266 303 P C 0.948 178.236 177.300 -0.019 0.000 1.195 303 P CA 1.467 64.550 63.100 -0.028 0.000 0.768 303 P CB 1.064 32.750 31.700 -0.024 0.000 0.838 304 G N 2.340 111.131 108.800 -0.017 0.000 2.284 304 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.230 304 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.230 304 G C -0.083 174.800 174.900 -0.028 0.000 1.021 304 G CA -0.150 44.946 45.100 -0.007 0.000 0.619 304 G HN 0.485 nan 8.290 nan 0.000 0.510 305 I N 2.938 123.482 120.570 -0.043 0.000 2.312 305 I HA 0.601 4.765 4.170 -0.010 0.000 0.291 305 I C 1.201 177.275 176.117 -0.072 0.000 1.031 305 I CA 0.099 61.362 61.300 -0.062 0.000 1.293 305 I CB 1.065 39.027 38.000 -0.063 0.000 1.403 305 I HN 0.296 nan 8.210 nan 0.000 0.484 306 G N 4.412 113.168 108.800 -0.074 0.000 2.535 306 G HA2 0.267 4.221 3.960 -0.010 0.000 0.303 306 G HA3 0.267 4.221 3.960 -0.010 0.000 0.303 306 G C 0.745 175.606 174.900 -0.065 0.000 1.237 306 G CA -0.518 44.542 45.100 -0.067 0.000 0.986 306 G HN 0.627 nan 8.290 nan 0.000 0.494 307 K N -0.383 119.990 120.400 -0.046 0.000 2.000 307 K HA -0.170 4.144 4.320 -0.010 0.000 0.218 307 K C 2.577 179.214 176.600 0.061 0.000 1.053 307 K CA 1.685 57.969 56.287 -0.005 0.000 0.946 307 K CB -0.215 32.299 32.500 0.023 0.000 0.723 307 K HN 0.463 nan 8.250 nan 0.000 0.446 308 R N -0.158 120.361 120.500 0.032 0.000 2.117 308 R HA -0.183 4.151 4.340 -0.010 0.000 0.243 308 R C 2.430 178.734 176.300 0.007 0.000 1.143 308 R CA 1.719 57.838 56.100 0.031 0.000 0.968 308 R CB -0.443 29.860 30.300 0.006 0.000 0.863 308 R HN 0.294 nan 8.270 nan 0.000 0.444 309 M N 0.999 120.568 119.600 -0.053 0.000 2.065 309 M HA -0.148 4.326 4.480 -0.010 0.000 0.259 309 M C 2.287 178.579 176.300 -0.013 0.000 1.071 309 M CA 2.033 57.273 55.300 -0.100 0.000 1.109 309 M CB -0.599 31.918 32.600 -0.139 0.000 1.313 309 M HN 0.181 nan 8.290 nan 0.000 0.408 310 A N -0.680 122.160 122.820 0.034 0.000 1.940 310 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 310 A C 1.977 179.705 177.584 0.240 0.000 1.176 310 A CA 2.013 54.123 52.037 0.121 0.000 0.631 310 A CB -1.000 18.032 19.000 0.053 0.000 0.814 310 A HN 0.698 nan 8.150 nan 0.000 0.446 311 E N -0.210 120.145 120.200 0.258 0.000 2.171 311 E HA -0.234 4.110 4.350 -0.010 0.000 0.197 311 E C 1.883 178.508 176.600 0.041 0.000 0.997 311 E CA 1.563 58.037 56.400 0.123 0.000 0.810 311 E CB -0.142 29.609 29.700 0.084 0.000 0.738 311 E HN 0.645 nan 8.360 nan 0.000 0.467 312 K N 0.059 120.485 120.400 0.043 0.000 2.242 312 K HA 0.072 4.386 4.320 -0.010 0.000 0.200 312 K C 2.159 178.771 176.600 0.019 0.000 1.050 312 K CA 0.272 56.570 56.287 0.019 0.000 0.981 312 K CB 0.146 32.659 32.500 0.021 0.000 0.795 312 K HN 0.082 nan 8.250 nan 0.000 0.477 313 I N 1.780 122.371 120.570 0.036 0.000 2.151 313 I HA -0.342 3.822 4.170 -0.010 0.000 0.243 313 I C 2.281 178.429 176.117 0.052 0.000 1.080 313 I CA 1.506 62.829 61.300 0.039 0.000 1.339 313 I CB -0.466 37.566 38.000 0.054 0.000 1.039 313 I HN 0.105 nan 8.210 nan 0.000 0.409 314 I N 0.560 121.171 120.570 0.067 0.000 2.087 314 I HA -0.387 3.777 4.170 -0.010 0.000 0.240 314 I C 2.652 178.792 176.117 0.039 0.000 1.054 314 I CA 1.951 63.283 61.300 0.054 0.000 1.311 314 I CB -0.730 37.281 38.000 0.017 0.000 1.024 314 I HN 0.339 nan 8.210 nan 0.000 0.402 315 E N 1.340 121.553 120.200 0.022 0.000 2.136 315 E HA -0.262 4.082 4.350 -0.010 0.000 0.202 315 E C 2.227 178.854 176.600 0.045 0.000 1.019 315 E CA 1.798 58.214 56.400 0.026 0.000 0.819 315 E CB -0.061 29.641 29.700 0.004 0.000 0.739 315 E HN 0.506 nan 8.360 nan 0.000 0.458 316 I N 0.130 120.719 120.570 0.031 0.000 2.141 316 I HA -0.229 3.935 4.170 -0.010 0.000 0.236 316 I C 2.599 178.793 176.117 0.128 0.000 1.071 316 I CA 0.509 61.835 61.300 0.044 0.000 1.345 316 I CB -0.360 37.614 38.000 -0.045 0.000 1.066 316 I HN 0.229 nan 8.210 nan 0.000 0.406 317 L N 1.172 122.472 121.223 0.129 0.000 2.043 317 L HA -0.259 4.075 4.340 -0.010 0.000 0.212 317 L C 2.436 179.381 176.870 0.126 0.000 1.075 317 L CA 2.036 56.983 54.840 0.178 0.000 0.752 317 L CB -0.652 41.486 42.059 0.133 0.000 0.891 317 L HN 0.301 nan 8.230 nan 0.000 0.432 318 E N -1.356 118.900 120.200 0.093 0.000 2.046 318 E HA -0.125 4.219 4.350 -0.010 0.000 0.190 318 E C 1.685 178.327 176.600 0.070 0.000 0.982 318 E CA 1.329 57.769 56.400 0.067 0.000 0.800 318 E CB 0.049 29.778 29.700 0.048 0.000 0.756 318 E HN 0.635 nan 8.360 nan 0.000 0.449 319 S N -1.381 114.372 115.700 0.087 0.000 2.460 319 S HA 0.360 4.824 4.470 -0.010 0.000 0.185 319 S C 1.332 176.004 174.600 0.120 0.000 0.908 319 S CA 0.222 58.479 58.200 0.095 0.000 0.894 319 S CB 0.802 64.072 63.200 0.116 0.000 0.855 319 S HN 0.508 nan 8.310 nan 0.000 0.574 320 G N 0.412 109.307 108.800 0.159 0.000 2.507 320 G HA2 -0.028 3.926 3.960 -0.010 0.000 0.205 320 G HA3 -0.028 3.926 3.960 -0.010 0.000 0.205 320 G C -0.332 174.674 174.900 0.178 0.000 0.996 320 G CA -0.330 44.891 45.100 0.202 0.000 0.776 320 G HN 0.627 nan 8.290 nan 0.000 0.532 321 H N -0.287 118.807 119.070 0.040 0.000 2.569 321 H HA 0.842 5.393 4.556 -0.010 0.000 0.357 321 H C -1.131 174.193 175.328 -0.005 0.000 1.153 321 H CA -1.162 54.893 56.048 0.011 0.000 1.193 321 H CB 1.805 31.570 29.762 0.004 0.000 1.602 321 H HN 0.276 nan 8.280 nan 0.000 0.523 322 L N 5.481 126.278 121.223 -0.709 0.000 2.518 322 L HA 0.373 4.707 4.340 -0.010 0.000 0.262 322 L C 0.746 177.238 176.870 -0.630 0.000 0.982 322 L CA -0.195 54.340 54.840 -0.509 0.000 0.873 322 L CB 0.944 42.867 42.059 -0.226 0.000 1.198 322 L HN 0.835 nan 8.230 nan 0.000 0.427 323 R N 2.123 122.279 120.500 -0.573 0.000 2.134 323 R HA -0.296 4.038 4.340 -0.010 0.000 0.248 323 R C 2.060 178.173 176.300 -0.312 0.000 1.143 323 R CA 2.512 58.385 56.100 -0.379 0.000 0.957 323 R CB -0.426 29.753 30.300 -0.203 0.000 0.867 323 R HN 0.719 nan 8.270 nan 0.000 0.441 324 K N 1.456 121.746 120.400 -0.182 0.000 2.032 324 K HA -0.109 4.205 4.320 -0.010 0.000 0.209 324 K C 2.097 178.632 176.600 -0.107 0.000 1.048 324 K CA 1.848 58.076 56.287 -0.098 0.000 0.927 324 K CB -1.198 31.287 32.500 -0.025 0.000 0.712 324 K HN 0.203 nan 8.250 nan 0.000 0.441 325 L N 1.560 122.705 121.223 -0.130 0.000 2.089 325 L HA -0.261 4.074 4.340 -0.010 0.000 0.213 325 L C 2.540 179.377 176.870 -0.055 0.000 1.079 325 L CA 1.982 56.761 54.840 -0.102 0.000 0.758 325 L CB -0.783 41.215 42.059 -0.102 0.000 0.891 325 L HN 0.685 nan 8.230 nan 0.000 0.433 326 D N -1.800 118.570 120.400 -0.051 0.000 2.289 326 D HA -0.170 4.464 4.640 -0.010 0.000 0.207 326 D C 1.265 177.673 176.300 0.180 0.000 0.966 326 D CA 0.915 54.944 54.000 0.048 0.000 0.868 326 D CB -0.369 40.475 40.800 0.074 0.000 0.943 326 D HN 0.557 nan 8.370 nan 0.000 0.514 327 H N 0.141 119.202 119.070 -0.014 0.000 2.537 327 H HA 0.306 4.857 4.556 -0.010 0.000 0.295 327 H C 0.252 175.557 175.328 -0.038 0.000 1.054 327 H CA -0.548 55.492 56.048 -0.013 0.000 1.156 327 H CB 0.566 30.328 29.762 0.001 0.000 1.468 327 H HN 0.019 nan 8.280 nan 0.000 0.551 328 I N 1.775 122.374 120.570 0.048 0.000 2.452 328 I HA -0.062 4.102 4.170 -0.010 0.000 0.287 328 I C 0.831 176.926 176.117 -0.036 0.000 1.079 328 I CA -0.111 61.165 61.300 -0.040 0.000 1.387 328 I CB 0.937 38.880 38.000 -0.094 0.000 1.404 328 I HN 0.155 nan 8.210 nan 0.000 0.522 329 S N 4.956 120.624 115.700 -0.054 0.000 2.573 329 S HA -0.060 4.404 4.470 -0.010 0.000 0.297 329 S C 1.209 175.779 174.600 -0.050 0.000 1.280 329 S CA 0.387 58.555 58.200 -0.053 0.000 1.061 329 S CB 0.552 63.702 63.200 -0.084 0.000 0.812 329 S HN 0.750 nan 8.310 nan 0.000 0.500 330 E N 2.476 122.670 120.200 -0.011 0.000 2.357 330 E HA 0.109 4.453 4.350 -0.010 0.000 0.194 330 E C 1.438 178.060 176.600 0.037 0.000 1.177 330 E CA 0.626 57.034 56.400 0.013 0.000 0.998 330 E CB -0.953 28.770 29.700 0.038 0.000 1.106 330 E HN 0.810 nan 8.360 nan 0.000 0.470 331 S N -2.024 113.639 115.700 -0.062 0.000 2.539 331 S HA 0.019 4.483 4.470 -0.010 0.000 0.226 331 S C 2.091 176.558 174.600 -0.222 0.000 1.054 331 S CA 0.855 58.925 58.200 -0.215 0.000 0.910 331 S CB -0.026 62.770 63.200 -0.675 0.000 0.818 331 S HN 0.315 nan 8.310 nan 0.000 0.490 332 V N 3.638 123.450 119.914 -0.170 0.000 2.250 332 V HA -0.128 3.986 4.120 -0.010 0.000 0.250 332 V C -0.413 175.617 176.094 -0.107 0.000 1.060 332 V CA 2.455 64.667 62.300 -0.146 0.000 1.030 332 V CB -1.899 29.841 31.823 -0.138 0.000 0.643 332 V HN 0.371 nan 8.190 nan 0.000 0.445 333 P HA -0.104 nan 4.420 nan 0.000 0.215 333 P C 1.891 179.143 177.300 -0.080 0.000 1.153 333 P CA 1.281 64.347 63.100 -0.055 0.000 0.853 333 P CB -0.083 31.596 31.700 -0.035 0.000 0.788 334 V N -0.863 118.984 119.914 -0.111 0.000 2.515 334 V HA -0.180 3.934 4.120 -0.010 0.000 0.250 334 V C 2.291 178.159 176.094 -0.376 0.000 1.058 334 V CA 1.472 63.612 62.300 -0.265 0.000 1.064 334 V CB -1.105 30.632 31.823 -0.143 0.000 0.675 334 V HN 0.085 nan 8.190 nan 0.000 0.461 335 L N -0.207 120.909 121.223 -0.178 0.000 2.156 335 L HA -0.122 4.212 4.340 -0.010 0.000 0.208 335 L C 2.505 179.389 176.870 0.024 0.000 1.095 335 L CA 1.659 56.461 54.840 -0.063 0.000 0.770 335 L CB -0.498 41.503 42.059 -0.098 0.000 0.914 335 L HN 0.387 nan 8.230 nan 0.000 0.439 336 E N 0.736 120.931 120.200 -0.008 0.000 2.072 336 E HA -0.248 4.096 4.350 -0.010 0.000 0.191 336 E C 2.215 178.892 176.600 0.128 0.000 0.985 336 E CA 0.890 57.316 56.400 0.043 0.000 0.801 336 E CB 0.031 29.738 29.700 0.011 0.000 0.750 336 E HN 0.281 nan 8.360 nan 0.000 0.452 337 L N 0.410 121.693 121.223 0.100 0.000 1.970 337 L HA -0.161 4.173 4.340 -0.010 0.000 0.212 337 L C 2.126 179.265 176.870 0.449 0.000 1.071 337 L CA 1.876 56.848 54.840 0.220 0.000 0.751 337 L CB -0.701 41.387 42.059 0.049 0.000 0.889 337 L HN 0.261 nan 8.230 nan 0.000 0.432 338 F N -0.398 119.706 119.950 0.255 0.000 2.134 338 F HA -0.253 4.263 4.527 -0.018 0.000 0.299 338 F C 2.733 178.738 175.800 0.342 0.000 1.097 338 F CA 0.798 59.015 58.000 0.363 0.000 1.264 338 F CB -0.643 38.645 39.000 0.482 0.000 1.001 338 F HN 0.391 nan 8.300 nan 0.000 0.479 339 S N -0.133 115.811 115.700 0.406 0.000 2.474 339 S HA -0.143 4.322 4.470 -0.010 0.000 0.235 339 S C 1.253 175.973 174.600 0.200 0.000 0.997 339 S CA 0.873 59.207 58.200 0.223 0.000 0.949 339 S CB -0.514 62.752 63.200 0.109 0.000 0.766 339 S HN 0.279 nan 8.310 nan 0.000 0.517 340 N N 1.239 120.106 118.700 0.278 0.000 2.449 340 N HA 0.277 5.011 4.740 -0.010 0.000 0.191 340 N C -0.248 175.413 175.510 0.250 0.000 1.161 340 N CA 0.204 53.373 53.050 0.198 0.000 0.863 340 N CB -0.136 38.438 38.487 0.145 0.000 0.980 340 N HN 0.567 nan 8.380 nan 0.000 0.458 341 I N 0.308 121.119 120.570 0.402 0.000 2.342 341 I HA 0.099 4.263 4.170 -0.010 0.000 0.291 341 I C 0.245 176.584 176.117 0.370 0.000 1.010 341 I CA -0.880 60.697 61.300 0.461 0.000 1.308 341 I CB 0.772 39.070 38.000 0.495 0.000 1.400 341 I HN 0.045 nan 8.210 nan 0.000 0.488 342 W N 6.744 128.205 121.300 0.268 0.000 2.264 342 W HA 0.322 4.978 4.660 -0.007 0.000 0.331 342 W C 1.264 177.876 176.519 0.155 0.000 1.364 342 W CA 1.534 58.992 57.345 0.189 0.000 1.253 342 W CB 0.595 30.185 29.460 0.217 0.000 1.215 342 W HN 0.803 nan 8.180 nan 0.000 0.561 343 G N 2.873 111.562 108.800 -0.185 0.000 2.234 343 G HA2 -0.130 3.824 3.960 -0.010 0.000 0.235 343 G HA3 -0.130 3.824 3.960 -0.010 0.000 0.235 343 G C -0.189 174.680 174.900 -0.051 0.000 0.997 343 G CA -0.143 44.933 45.100 -0.040 0.000 0.623 343 G HN 1.259 nan 8.290 nan 0.000 0.514 344 A N 0.190 123.003 122.820 -0.012 0.000 2.318 344 A HA 0.917 5.232 4.320 -0.010 0.000 0.324 344 A C 0.598 178.126 177.584 -0.093 0.000 1.170 344 A CA 0.800 52.804 52.037 -0.055 0.000 0.810 344 A CB 1.407 20.462 19.000 0.093 0.000 1.198 344 A HN 1.702 nan 8.150 nan 0.000 0.484 345 G N -0.449 108.261 108.800 -0.151 0.000 3.175 345 G HA2 0.439 4.393 3.960 -0.010 0.000 0.255 345 G HA3 0.439 4.393 3.960 -0.010 0.000 0.255 345 G C 0.891 175.728 174.900 -0.105 0.000 1.352 345 G CA 0.611 45.636 45.100 -0.126 0.000 1.037 345 G HN 0.728 nan 8.290 nan 0.000 0.556 346 T N -0.407 114.091 114.554 -0.094 0.000 2.720 346 T HA -0.133 4.211 4.350 -0.010 0.000 0.268 346 T C 2.333 176.975 174.700 -0.097 0.000 1.037 346 T CA 2.093 64.146 62.100 -0.078 0.000 1.144 346 T CB -0.336 68.480 68.868 -0.088 0.000 0.864 346 T HN 0.270 nan 8.240 nan 0.000 0.444 347 K N 0.599 120.923 120.400 -0.126 0.000 2.009 347 K HA -0.061 4.253 4.320 -0.010 0.000 0.210 347 K C 2.506 178.990 176.600 -0.194 0.000 1.049 347 K CA 1.948 58.152 56.287 -0.137 0.000 0.929 347 K CB -1.281 31.138 32.500 -0.135 0.000 0.714 347 K HN 0.426 nan 8.250 nan 0.000 0.440 348 T N 1.393 115.768 114.554 -0.297 0.000 2.821 348 T HA -0.071 4.273 4.350 -0.010 0.000 0.267 348 T C 1.977 176.330 174.700 -0.579 0.000 1.046 348 T CA 1.311 63.067 62.100 -0.573 0.000 1.139 348 T CB -0.221 68.159 68.868 -0.813 0.000 0.871 348 T HN 0.330 nan 8.240 nan 0.000 0.454 349 A N 1.737 124.417 122.820 -0.233 0.000 1.883 349 A HA -0.188 4.126 4.320 -0.010 0.000 0.217 349 A C 2.293 180.033 177.584 0.260 0.000 1.186 349 A CA 1.469 53.615 52.037 0.182 0.000 0.624 349 A CB -0.616 18.515 19.000 0.219 0.000 0.822 349 A HN 0.541 nan 8.150 nan 0.000 0.444 350 Q N -1.388 118.455 119.800 0.072 0.000 2.230 350 Q HA -0.079 4.255 4.340 -0.010 0.000 0.202 350 Q C 2.138 178.205 176.000 0.112 0.000 0.963 350 Q CA 1.195 57.044 55.803 0.077 0.000 0.866 350 Q CB -0.234 28.495 28.738 -0.015 0.000 0.931 350 Q HN 0.807 nan 8.270 nan 0.000 0.452 351 M N -0.253 119.354 119.600 0.012 0.000 2.099 351 M HA -0.155 4.319 4.480 -0.010 0.000 0.262 351 M C 1.367 177.731 176.300 0.106 0.000 1.067 351 M CA 1.491 56.784 55.300 -0.011 0.000 1.124 351 M CB -0.067 32.446 32.600 -0.144 0.000 1.353 351 M HN 0.279 nan 8.290 nan 0.000 0.410 352 W N -0.044 121.303 121.300 0.078 0.000 2.338 352 W HA -0.242 4.414 4.660 -0.008 0.000 0.304 352 W C 2.337 178.918 176.519 0.103 0.000 1.212 352 W CA 1.181 58.550 57.345 0.040 0.000 1.264 352 W CB -1.666 27.899 29.460 0.175 0.000 1.142 352 W HN 0.394 nan 8.180 nan 0.000 0.512 353 Y N 1.347 121.919 120.300 0.452 0.000 2.181 353 Y HA -0.260 4.275 4.550 -0.024 0.000 0.288 353 Y C 2.709 178.669 175.900 0.101 0.000 1.146 353 Y CA 2.328 60.610 58.100 0.303 0.000 1.164 353 Y CB -0.670 37.915 38.460 0.209 0.000 0.982 353 Y HN -0.155 nan 8.280 nan 0.000 0.515 354 Q N 0.662 120.630 119.800 0.280 0.000 2.170 354 Q HA -0.202 4.132 4.340 -0.010 0.000 0.203 354 Q C 1.465 177.445 176.000 -0.032 0.000 0.976 354 Q CA 1.750 57.631 55.803 0.130 0.000 0.858 354 Q CB -0.186 28.603 28.738 0.086 0.000 0.907 354 Q HN 0.683 nan 8.270 nan 0.000 0.433 355 Q N -1.422 118.286 119.800 -0.153 0.000 2.415 355 Q HA 0.148 4.482 4.340 -0.010 0.000 0.206 355 Q C 0.674 176.434 176.000 -0.401 0.000 0.946 355 Q CA 0.443 56.036 55.803 -0.351 0.000 0.951 355 Q CB 0.414 28.774 28.738 -0.631 0.000 1.026 355 Q HN 0.519 nan 8.270 nan 0.000 0.510 356 G N 0.824 109.480 108.800 -0.241 0.000 2.157 356 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.248 356 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.248 356 G C -0.036 174.905 174.900 0.067 0.000 0.979 356 G CA -0.487 44.532 45.100 -0.134 0.000 0.650 356 G HN 0.392 nan 8.290 nan 0.000 0.529 357 F N 0.341 120.310 119.950 0.033 0.000 2.443 357 F HA 0.473 5.008 4.527 0.014 0.000 0.353 357 F C 1.704 177.639 175.800 0.224 0.000 1.101 357 F CA -0.807 57.266 58.000 0.121 0.000 1.226 357 F CB 0.744 39.795 39.000 0.086 0.000 1.140 357 F HN -0.101 nan 8.300 nan 0.000 0.557 358 R N 0.872 121.593 120.500 0.368 0.000 2.521 358 R HA 0.128 4.462 4.340 -0.010 0.000 0.289 358 R C -0.271 176.108 176.300 0.132 0.000 0.936 358 R CA 0.222 56.404 56.100 0.137 0.000 1.089 358 R CB 0.770 31.071 30.300 0.002 0.000 1.348 358 R HN 0.667 nan 8.270 nan 0.000 0.536 359 S N -1.474 114.383 115.700 0.261 0.000 2.671 359 S HA 0.387 4.851 4.470 -0.010 0.000 0.277 359 S C 0.775 175.443 174.600 0.113 0.000 1.165 359 S CA -0.820 57.475 58.200 0.158 0.000 0.822 359 S CB 1.087 64.293 63.200 0.008 0.000 1.150 359 S HN -0.038 nan 8.310 nan 0.000 0.479 360 L N 0.499 121.707 121.223 -0.026 0.000 2.201 360 L HA 0.021 4.355 4.340 -0.010 0.000 0.212 360 L C 2.736 179.451 176.870 -0.258 0.000 1.105 360 L CA 1.601 56.318 54.840 -0.205 0.000 0.775 360 L CB -0.576 41.296 42.059 -0.312 0.000 0.913 360 L HN 0.857 nan 8.230 nan 0.000 0.440 361 E N 0.968 121.053 120.200 -0.192 0.000 2.051 361 E HA -0.231 4.113 4.350 -0.010 0.000 0.192 361 E C 1.662 178.099 176.600 -0.272 0.000 0.991 361 E CA 1.728 58.011 56.400 -0.195 0.000 0.799 361 E CB -0.088 29.532 29.700 -0.134 0.000 0.748 361 E HN 0.339 nan 8.360 nan 0.000 0.449 362 D N 0.080 120.303 120.400 -0.295 0.000 2.144 362 D HA -0.146 4.488 4.640 -0.010 0.000 0.199 362 D C 1.928 177.727 176.300 -0.834 0.000 0.984 362 D CA 0.899 54.616 54.000 -0.471 0.000 0.834 362 D CB -0.153 40.432 40.800 -0.358 0.000 0.955 362 D HN 0.256 nan 8.370 nan 0.000 0.465 363 I N 0.729 120.812 120.570 -0.812 0.000 2.202 363 I HA -0.172 3.992 4.170 -0.010 0.000 0.242 363 I C 2.478 178.186 176.117 -0.683 0.000 1.091 363 I CA 0.807 61.495 61.300 -1.019 0.000 1.368 363 I CB -0.868 36.510 38.000 -1.036 0.000 1.058 363 I HN 0.039 nan 8.210 nan 0.000 0.410 364 R N 1.172 121.388 120.500 -0.472 0.000 2.091 364 R HA -0.173 4.161 4.340 -0.010 0.000 0.238 364 R C 2.526 178.655 176.300 -0.284 0.000 1.136 364 R CA 2.293 58.198 56.100 -0.324 0.000 0.959 364 R CB 0.036 30.187 30.300 -0.248 0.000 0.856 364 R HN 0.505 nan 8.270 nan 0.000 0.437 365 S N -0.757 114.761 115.700 -0.303 0.000 2.404 365 S HA -0.048 4.416 4.470 -0.010 0.000 0.223 365 S C 1.696 176.153 174.600 -0.239 0.000 1.040 365 S CA 0.404 58.464 58.200 -0.234 0.000 0.957 365 S CB 0.127 63.209 63.200 -0.197 0.000 0.826 365 S HN 0.432 nan 8.310 nan 0.000 0.491 366 Q N 0.746 120.326 119.800 -0.365 0.000 2.350 366 Q HA 0.518 4.852 4.340 -0.010 0.000 0.225 366 Q C 0.488 176.346 176.000 -0.236 0.000 0.878 366 Q CA 0.275 55.911 55.803 -0.277 0.000 0.935 366 Q CB 0.499 29.092 28.738 -0.241 0.000 1.099 366 Q HN 0.639 nan 8.270 nan 0.000 0.527 367 A N 1.093 123.618 122.820 -0.491 0.000 2.401 367 A HA 0.337 4.651 4.320 -0.010 0.000 0.259 367 A C -0.063 177.489 177.584 -0.053 0.000 1.103 367 A CA -0.259 51.615 52.037 -0.271 0.000 0.789 367 A CB 0.818 19.326 19.000 -0.821 0.000 1.035 367 A HN 0.086 nan 8.150 nan 0.000 0.491 368 S N 2.663 118.456 115.700 0.155 0.000 2.422 368 S HA 0.474 4.938 4.470 -0.010 0.000 0.283 368 S C -0.308 174.424 174.600 0.220 0.000 1.163 368 S CA -0.380 57.912 58.200 0.153 0.000 1.054 368 S CB -0.890 62.412 63.200 0.170 0.000 0.967 368 S HN 0.495 nan 8.310 nan 0.000 0.499 369 L N 4.391 125.696 121.223 0.138 0.000 2.334 369 L HA 0.534 4.868 4.340 -0.010 0.000 0.272 369 L C 0.922 177.873 176.870 0.135 0.000 1.020 369 L CA -0.991 53.956 54.840 0.179 0.000 0.812 369 L CB 2.069 44.191 42.059 0.105 0.000 1.264 369 L HN 0.648 nan 8.230 nan 0.000 0.439 370 T N -2.990 111.657 114.554 0.154 0.000 2.849 370 T HA 0.123 4.467 4.350 -0.010 0.000 0.284 370 T C 1.076 175.843 174.700 0.111 0.000 1.004 370 T CA -0.521 61.648 62.100 0.116 0.000 1.021 370 T CB 1.220 70.159 68.868 0.119 0.000 1.013 370 T HN 0.613 nan 8.240 nan 0.000 0.527 371 T N 1.026 115.632 114.554 0.087 0.000 2.803 371 T HA -0.151 4.193 4.350 -0.010 0.000 0.269 371 T C 2.057 176.814 174.700 0.095 0.000 1.052 371 T CA 1.671 63.813 62.100 0.071 0.000 1.136 371 T CB -0.286 68.613 68.868 0.052 0.000 0.864 371 T HN 0.666 nan 8.240 nan 0.000 0.467 372 Q N 0.668 120.556 119.800 0.147 0.000 2.083 372 Q HA -0.082 4.253 4.340 -0.010 0.000 0.198 372 Q C 2.550 178.726 176.000 0.293 0.000 0.969 372 Q CA 1.084 57.020 55.803 0.222 0.000 0.838 372 Q CB -0.186 28.792 28.738 0.401 0.000 0.900 372 Q HN 0.632 nan 8.270 nan 0.000 0.436 373 Q N 0.342 120.306 119.800 0.273 0.000 2.167 373 Q HA -0.071 4.263 4.340 -0.010 0.000 0.202 373 Q C 2.107 178.221 176.000 0.190 0.000 0.970 373 Q CA 1.107 57.083 55.803 0.289 0.000 0.855 373 Q CB -0.166 28.755 28.738 0.305 0.000 0.911 373 Q HN 0.345 nan 8.270 nan 0.000 0.438 374 A N 1.021 123.911 122.820 0.116 0.000 1.933 374 A HA -0.161 4.153 4.320 -0.010 0.000 0.218 374 A C 2.033 179.612 177.584 -0.008 0.000 1.175 374 A CA 1.103 53.158 52.037 0.031 0.000 0.628 374 A CB -0.516 18.491 19.000 0.011 0.000 0.814 374 A HN 0.297 nan 8.150 nan 0.000 0.444 375 I N -0.591 119.999 120.570 0.034 0.000 2.286 375 I HA -0.138 4.026 4.170 -0.010 0.000 0.245 375 I C 2.706 178.842 176.117 0.031 0.000 1.104 375 I CA 0.971 62.268 61.300 -0.005 0.000 1.397 375 I CB -0.609 37.433 38.000 0.069 0.000 1.072 375 I HN 0.390 nan 8.210 nan 0.000 0.417 376 G N 1.206 110.149 108.800 0.238 0.000 2.418 376 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.217 376 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.217 376 G C 1.649 176.634 174.900 0.142 0.000 1.158 376 G CA 0.616 45.941 45.100 0.376 0.000 0.771 376 G HN 0.250 nan 8.290 nan 0.000 0.545 377 L N 0.889 122.179 121.223 0.112 0.000 2.083 377 L HA 0.072 4.406 4.340 -0.010 0.000 0.209 377 L C 2.618 179.434 176.870 -0.090 0.000 1.083 377 L CA 2.393 57.265 54.840 0.053 0.000 0.752 377 L CB -0.518 41.524 42.059 -0.029 0.000 0.899 377 L HN 0.278 nan 8.230 nan 0.000 0.433 378 K N -1.495 118.762 120.400 -0.239 0.000 2.103 378 K HA -0.186 4.128 4.320 -0.010 0.000 0.207 378 K C 0.727 176.979 176.600 -0.579 0.000 1.048 378 K CA 1.507 57.529 56.287 -0.441 0.000 0.930 378 K CB -0.115 32.019 32.500 -0.610 0.000 0.716 378 K HN 0.522 nan 8.250 nan 0.000 0.444 379 H N -0.987 117.807 119.070 -0.460 0.000 2.469 379 H HA 0.008 4.558 4.556 -0.010 0.000 0.286 379 H C 0.480 175.444 175.328 -0.607 0.000 1.106 379 H CA -0.321 55.301 56.048 -0.710 0.000 1.055 379 H CB -0.126 28.792 29.762 -1.406 0.000 1.618 379 H HN 0.246 nan 8.280 nan 0.000 0.559 380 Y N 2.242 122.380 120.300 -0.271 0.000 2.030 380 Y HA -0.387 4.157 4.550 -0.011 0.000 0.272 380 Y C 2.315 178.205 175.900 -0.017 0.000 1.185 380 Y CA 2.338 60.387 58.100 -0.085 0.000 1.120 380 Y CB -0.080 38.361 38.460 -0.031 0.000 0.955 380 Y HN 0.102 nan 8.280 nan 0.000 0.495 381 S N -0.037 115.713 115.700 0.082 0.000 2.368 381 S HA -0.184 4.280 4.470 -0.010 0.000 0.224 381 S C 1.611 176.218 174.600 0.013 0.000 1.029 381 S CA 1.202 59.429 58.200 0.046 0.000 0.988 381 S CB -0.400 62.857 63.200 0.096 0.000 0.838 381 S HN 0.555 nan 8.310 nan 0.000 0.462 382 D N 0.977 121.375 120.400 -0.004 0.000 2.123 382 D HA -0.077 4.557 4.640 -0.010 0.000 0.196 382 D C 1.131 177.562 176.300 0.218 0.000 0.992 382 D CA 0.982 55.019 54.000 0.062 0.000 0.833 382 D CB -0.252 40.554 40.800 0.011 0.000 0.954 382 D HN 0.331 nan 8.370 nan 0.000 0.455 383 F N 0.400 120.356 119.950 0.010 0.000 2.771 383 F HA 0.097 4.618 4.527 -0.012 0.000 0.299 383 F C 2.070 177.849 175.800 -0.035 0.000 1.177 383 F CA 0.072 58.073 58.000 0.002 0.000 1.450 383 F CB -0.646 38.382 39.000 0.047 0.000 1.114 383 F HN -0.032 nan 8.300 nan 0.000 0.587 384 L N -1.376 119.912 121.223 0.107 0.000 2.638 384 L HA 0.155 4.489 4.340 -0.010 0.000 0.232 384 L C 0.782 177.679 176.870 0.044 0.000 1.099 384 L CA 0.191 55.047 54.840 0.027 0.000 0.883 384 L CB 0.259 42.283 42.059 -0.058 0.000 1.136 384 L HN -0.088 nan 8.230 nan 0.000 0.492 385 E N 0.522 120.761 120.200 0.066 0.000 2.280 385 E HA 0.395 4.739 4.350 -0.010 0.000 0.264 385 E C -0.431 176.202 176.600 0.055 0.000 1.064 385 E CA -0.567 55.867 56.400 0.056 0.000 0.900 385 E CB 1.439 31.174 29.700 0.058 0.000 1.123 385 E HN 0.108 nan 8.360 nan 0.000 0.418 386 R N 1.012 121.538 120.500 0.043 0.000 2.787 386 R HA 0.487 4.821 4.340 -0.010 0.000 0.271 386 R C -0.135 176.188 176.300 0.039 0.000 0.993 386 R CA -0.682 55.440 56.100 0.038 0.000 0.993 386 R CB 1.378 31.697 30.300 0.031 0.000 1.155 386 R HN 0.504 nan 8.270 nan 0.000 0.486 387 M N 0.919 120.542 119.600 0.039 0.000 2.578 387 M HA 0.595 5.069 4.480 -0.010 0.000 0.321 387 M C -2.541 173.787 176.300 0.046 0.000 1.182 387 M CA -2.260 53.063 55.300 0.040 0.000 0.965 387 M CB 2.107 34.729 32.600 0.036 0.000 1.694 387 M HN 0.239 nan 8.290 nan 0.000 0.461 388 P HA 0.096 nan 4.420 nan 0.000 0.271 388 P C -0.275 177.070 177.300 0.076 0.000 1.218 388 P CA -0.108 63.023 63.100 0.051 0.000 0.780 388 P CB 0.593 32.317 31.700 0.041 0.000 0.901 389 R N 2.055 122.615 120.500 0.100 0.000 2.159 389 R HA -0.155 4.179 4.340 -0.010 0.000 0.237 389 R C 1.428 177.846 176.300 0.196 0.000 1.131 389 R CA 1.380 57.599 56.100 0.197 0.000 0.982 389 R CB -0.873 29.536 30.300 0.182 0.000 0.868 389 R HN 0.426 nan 8.270 nan 0.000 0.453 390 E N 1.133 121.402 120.200 0.115 0.000 2.118 390 E HA -0.243 4.101 4.350 -0.010 0.000 0.195 390 E C 1.884 178.523 176.600 0.064 0.000 0.992 390 E CA 1.504 57.957 56.400 0.088 0.000 0.804 390 E CB -0.077 29.655 29.700 0.054 0.000 0.741 390 E HN 0.610 nan 8.360 nan 0.000 0.458 391 E N 0.617 120.849 120.200 0.053 0.000 2.158 391 E HA -0.078 4.266 4.350 -0.010 0.000 0.191 391 E C 2.039 178.647 176.600 0.013 0.000 0.982 391 E CA 0.627 57.047 56.400 0.033 0.000 0.823 391 E CB 0.030 29.751 29.700 0.035 0.000 0.766 391 E HN 0.196 nan 8.360 nan 0.000 0.468 392 A N 0.532 123.357 122.820 0.007 0.000 1.933 392 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 392 A C 2.340 179.802 177.584 -0.204 0.000 1.175 392 A CA 1.933 53.914 52.037 -0.093 0.000 0.628 392 A CB -0.923 18.022 19.000 -0.091 0.000 0.814 392 A HN 0.309 nan 8.150 nan 0.000 0.444 393 T N 0.293 114.772 114.554 -0.125 0.000 2.746 393 T HA -0.156 4.189 4.350 -0.010 0.000 0.267 393 T C 1.689 176.344 174.700 -0.074 0.000 1.039 393 T CA 1.727 63.762 62.100 -0.107 0.000 1.142 393 T CB -0.322 68.584 68.868 0.064 0.000 0.866 393 T HN 0.700 nan 8.240 nan 0.000 0.444 394 E N 0.457 120.636 120.200 -0.035 0.000 2.204 394 E HA -0.039 4.305 4.350 -0.010 0.000 0.195 394 E C 2.083 178.653 176.600 -0.050 0.000 0.990 394 E CA 0.771 57.149 56.400 -0.036 0.000 0.821 394 E CB -0.220 29.473 29.700 -0.011 0.000 0.750 394 E HN 0.500 nan 8.360 nan 0.000 0.477 395 I N 0.911 121.474 120.570 -0.011 0.000 2.333 395 I HA -0.176 3.988 4.170 -0.010 0.000 0.246 395 I C 2.714 178.836 176.117 0.008 0.000 1.106 395 I CA 0.678 62.024 61.300 0.078 0.000 1.411 395 I CB -0.125 37.973 38.000 0.163 0.000 1.082 395 I HN 0.089 nan 8.210 nan 0.000 0.420 396 E N 1.070 121.229 120.200 -0.069 0.000 2.031 396 E HA -0.257 4.087 4.350 -0.010 0.000 0.193 396 E C 2.096 178.652 176.600 -0.073 0.000 0.994 396 E CA 1.473 57.823 56.400 -0.083 0.000 0.800 396 E CB -0.067 29.527 29.700 -0.176 0.000 0.752 396 E HN 0.374 nan 8.360 nan 0.000 0.447 397 Q N 0.019 119.768 119.800 -0.085 0.000 2.133 397 Q HA -0.148 4.186 4.340 -0.010 0.000 0.208 397 Q C 2.267 178.197 176.000 -0.117 0.000 0.991 397 Q CA 2.053 57.807 55.803 -0.082 0.000 0.867 397 Q CB -1.016 27.679 28.738 -0.071 0.000 0.911 397 Q HN 0.335 nan 8.270 nan 0.000 0.417 398 T N 0.663 115.110 114.554 -0.179 0.000 2.788 398 T HA -0.071 4.273 4.350 -0.010 0.000 0.268 398 T C 2.051 176.599 174.700 -0.254 0.000 1.044 398 T CA 1.319 63.225 62.100 -0.323 0.000 1.139 398 T CB -0.086 68.368 68.868 -0.690 0.000 0.867 398 T HN 0.068 nan 8.240 nan 0.000 0.454 399 V N 1.198 121.036 119.914 -0.125 0.000 2.446 399 V HA -0.100 4.014 4.120 -0.010 0.000 0.244 399 V C 2.572 178.649 176.094 -0.029 0.000 1.039 399 V CA 1.412 63.697 62.300 -0.025 0.000 1.045 399 V CB -0.661 31.200 31.823 0.063 0.000 0.681 399 V HN 0.435 nan 8.190 nan 0.000 0.459 400 Q N 0.961 120.734 119.800 -0.044 0.000 2.181 400 Q HA -0.253 4.081 4.340 -0.010 0.000 0.205 400 Q C 2.303 178.267 176.000 -0.061 0.000 0.980 400 Q CA 2.443 58.215 55.803 -0.052 0.000 0.862 400 Q CB -0.163 28.545 28.738 -0.051 0.000 0.905 400 Q HN 0.687 nan 8.270 nan 0.000 0.429 401 K N 0.153 120.514 120.400 -0.065 0.000 2.062 401 K HA 0.075 4.389 4.320 -0.010 0.000 0.205 401 K C 1.965 178.550 176.600 -0.026 0.000 1.051 401 K CA 1.223 57.475 56.287 -0.059 0.000 0.941 401 K CB -1.070 31.383 32.500 -0.077 0.000 0.719 401 K HN 0.460 nan 8.250 nan 0.000 0.440 402 A N 0.691 123.505 122.820 -0.010 0.000 2.066 402 A HA 0.399 4.713 4.320 -0.010 0.000 0.218 402 A C 2.648 180.357 177.584 0.207 0.000 1.157 402 A CA 1.641 53.719 52.037 0.069 0.000 0.670 402 A CB -0.497 18.527 19.000 0.040 0.000 0.804 402 A HN 0.746 nan 8.150 nan 0.000 0.453 403 A N -0.284 122.589 122.820 0.088 0.000 1.843 403 A HA -0.102 4.212 4.320 -0.010 0.000 0.213 403 A C 2.012 179.354 177.584 -0.403 0.000 1.202 403 A CA 1.273 53.293 52.037 -0.029 0.000 0.607 403 A CB -0.550 18.396 19.000 -0.089 0.000 0.847 403 A HN 0.558 nan 8.150 nan 0.000 0.445 404 Q N -0.125 119.532 119.800 -0.238 0.000 2.437 404 Q HA 0.041 4.375 4.340 -0.010 0.000 0.210 404 Q C 2.030 177.927 176.000 -0.171 0.000 0.972 404 Q CA 0.719 56.373 55.803 -0.248 0.000 0.903 404 Q CB -0.395 28.252 28.738 -0.152 0.000 0.967 404 Q HN 0.661 nan 8.270 nan 0.000 0.486 405 A N 1.044 123.836 122.820 -0.046 0.000 2.076 405 A HA -0.160 4.154 4.320 -0.010 0.000 0.220 405 A C 1.372 179.062 177.584 0.177 0.000 1.160 405 A CA 1.255 53.344 52.037 0.086 0.000 0.653 405 A CB -0.462 18.635 19.000 0.161 0.000 0.801 405 A HN 0.603 nan 8.150 nan 0.000 0.455 406 F N -4.183 115.754 119.950 -0.022 0.000 2.856 406 F HA 0.477 4.998 4.527 -0.010 0.000 0.338 406 F C -0.332 175.465 175.800 -0.004 0.000 1.100 406 F CA -0.806 57.186 58.000 -0.013 0.000 1.150 406 F CB 0.085 39.077 39.000 -0.013 0.000 1.101 406 F HN 0.063 nan 8.300 nan 0.000 0.548 407 N N 0.606 119.046 118.700 -0.433 0.000 3.112 407 N HA 0.038 4.772 4.740 -0.010 0.000 0.231 407 N C -0.154 175.197 175.510 -0.265 0.000 1.385 407 N CA 0.316 53.183 53.050 -0.305 0.000 0.790 407 N CB 1.240 39.508 38.487 -0.366 0.000 1.563 407 N HN -0.000 nan 8.380 nan 0.000 0.613 408 S N 0.317 115.921 115.700 -0.160 0.000 2.493 408 S HA -0.077 4.388 4.470 -0.010 0.000 0.243 408 S C 1.687 176.172 174.600 -0.192 0.000 0.991 408 S CA 1.324 59.434 58.200 -0.150 0.000 0.957 408 S CB 0.104 63.247 63.200 -0.095 0.000 0.756 408 S HN 0.672 nan 8.310 nan 0.000 0.521 409 G N 0.664 109.332 108.800 -0.219 0.000 2.551 409 G HA2 0.171 4.125 3.960 -0.010 0.000 0.216 409 G HA3 0.171 4.125 3.960 -0.010 0.000 0.216 409 G C 0.372 174.828 174.900 -0.739 0.000 1.137 409 G CA -0.314 44.515 45.100 -0.451 0.000 0.798 409 G HN 0.391 nan 8.290 nan 0.000 0.536 410 L N 1.476 122.407 121.223 -0.486 0.000 2.534 410 L HA 0.136 4.470 4.340 -0.010 0.000 0.271 410 L C -0.119 176.572 176.870 -0.300 0.000 1.178 410 L CA -0.567 54.049 54.840 -0.373 0.000 0.907 410 L CB 0.856 42.737 42.059 -0.297 0.000 1.164 410 L HN 0.080 nan 8.230 nan 0.000 0.482 411 L N 5.713 126.768 121.223 -0.279 0.000 2.257 411 L HA 0.376 4.710 4.340 -0.010 0.000 0.290 411 L C -0.560 176.232 176.870 -0.130 0.000 1.044 411 L CA 0.020 54.736 54.840 -0.207 0.000 0.810 411 L CB 0.818 42.722 42.059 -0.259 0.000 1.193 411 L HN 0.567 nan 8.230 nan 0.000 0.425 412 C N 4.805 124.060 119.300 -0.076 0.000 2.379 412 C HA 0.874 5.329 4.460 -0.010 0.000 0.323 412 C C -0.054 174.954 174.990 0.029 0.000 1.262 412 C CA -0.840 58.166 59.018 -0.019 0.000 1.581 412 C CB 1.022 28.743 27.740 -0.032 0.000 2.221 412 C HN 0.685 nan 8.230 nan 0.000 0.497 413 V N 1.695 121.661 119.914 0.086 0.000 3.078 413 V HA 0.873 4.987 4.120 -0.010 0.000 0.311 413 V C -0.135 176.023 176.094 0.107 0.000 1.138 413 V CA -0.587 61.785 62.300 0.120 0.000 1.007 413 V CB 2.033 33.976 31.823 0.201 0.000 1.045 413 V HN 1.020 nan 8.190 nan 0.000 0.432 414 A N 0.992 123.861 122.820 0.081 0.000 2.287 414 A HA 0.710 5.024 4.320 -0.010 0.000 0.317 414 A C -0.098 177.543 177.584 0.096 0.000 1.220 414 A CA -0.301 51.733 52.037 -0.006 0.000 0.835 414 A CB 0.561 19.391 19.000 -0.283 0.000 1.180 414 A HN 0.889 nan 8.150 nan 0.000 0.500 415 C N 1.174 120.450 119.300 -0.040 0.000 2.030 415 C HA 0.917 5.372 4.460 -0.010 0.000 0.143 415 C C 1.854 176.748 174.990 -0.159 0.000 2.898 415 C CA 0.553 59.523 59.018 -0.081 0.000 1.932 415 C CB -0.582 27.080 27.740 -0.130 0.000 2.700 415 C HN 1.781 nan 8.230 nan 0.000 0.308 416 G N 1.013 109.638 108.800 -0.292 0.000 2.578 416 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.284 416 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.284 416 G C 1.076 175.905 174.900 -0.117 0.000 1.283 416 G CA 1.434 46.384 45.100 -0.250 0.000 0.944 416 G HN 1.601 nan 8.290 nan 0.000 0.558 417 S N -1.356 114.293 115.700 -0.085 0.000 2.419 417 S HA -0.208 4.256 4.470 -0.010 0.000 0.235 417 S C 1.969 176.564 174.600 -0.009 0.000 1.019 417 S CA 2.300 60.473 58.200 -0.046 0.000 0.982 417 S CB -0.418 62.766 63.200 -0.027 0.000 0.789 417 S HN 1.161 nan 8.310 nan 0.000 0.490 418 Y N 2.735 122.977 120.300 -0.095 0.000 2.070 418 Y HA -0.074 4.470 4.550 -0.010 0.000 0.279 418 Y C 2.783 178.648 175.900 -0.059 0.000 1.134 418 Y CA 2.006 60.066 58.100 -0.068 0.000 1.113 418 Y CB -0.604 37.814 38.460 -0.069 0.000 0.981 418 Y HN 0.205 nan 8.280 nan 0.000 0.487 419 R N 0.425 120.939 120.500 0.023 0.000 2.241 419 R HA -0.105 4.229 4.340 -0.010 0.000 0.224 419 R C 1.867 178.099 176.300 -0.114 0.000 1.101 419 R CA 1.118 57.187 56.100 -0.051 0.000 0.995 419 R CB -0.126 30.195 30.300 0.035 0.000 0.870 419 R HN 0.347 nan 8.270 nan 0.000 0.463 420 R N -0.715 119.718 120.500 -0.112 0.000 2.313 420 R HA 0.076 4.410 4.340 -0.010 0.000 0.199 420 R C 0.586 176.816 176.300 -0.116 0.000 0.958 420 R CA 0.660 56.695 56.100 -0.107 0.000 1.047 420 R CB 0.520 30.762 30.300 -0.096 0.000 0.955 420 R HN 0.424 nan 8.270 nan 0.000 0.481 421 G N 2.240 110.936 108.800 -0.174 0.000 2.212 421 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.255 421 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.255 421 G C -0.242 174.585 174.900 -0.121 0.000 1.062 421 G CA -0.153 44.842 45.100 -0.175 0.000 0.815 421 G HN 0.066 nan 8.290 nan 0.000 0.497 422 K N -0.333 120.004 120.400 -0.104 0.000 2.098 422 K HA 0.712 5.026 4.320 -0.010 0.000 0.257 422 K C 1.511 178.087 176.600 -0.040 0.000 0.999 422 K CA 0.000 56.257 56.287 -0.050 0.000 0.924 422 K CB 1.274 33.760 32.500 -0.023 0.000 1.028 422 K HN 0.394 nan 8.250 nan 0.000 0.466 423 A N 1.402 124.212 122.820 -0.015 0.000 1.897 423 A HA -0.065 4.249 4.320 -0.010 0.000 0.215 423 A C 1.039 178.636 177.584 0.022 0.000 1.181 423 A CA 1.670 53.706 52.037 -0.001 0.000 0.620 423 A CB -0.340 18.662 19.000 0.003 0.000 0.821 423 A HN 0.794 nan 8.150 nan 0.000 0.443 424 T N -4.373 110.196 114.554 0.025 0.000 2.942 424 T HA 0.592 4.936 4.350 -0.010 0.000 0.289 424 T C -0.672 174.054 174.700 0.044 0.000 1.044 424 T CA -0.857 61.265 62.100 0.038 0.000 1.023 424 T CB 1.542 70.428 68.868 0.030 0.000 1.123 424 T HN 0.284 nan 8.240 nan 0.000 0.512 425 C N 0.763 120.091 119.300 0.048 0.000 2.609 425 C HA 0.759 5.213 4.460 -0.010 0.000 0.313 425 C C 1.786 176.789 174.990 0.022 0.000 1.175 425 C CA -0.484 58.558 59.018 0.041 0.000 1.434 425 C CB 1.210 28.989 27.740 0.066 0.000 2.005 425 C HN 1.191 nan 8.230 nan 0.000 0.471 426 G N 0.883 109.687 108.800 0.006 0.000 2.464 426 G HA2 0.211 4.165 3.960 -0.010 0.000 0.217 426 G HA3 0.211 4.165 3.960 -0.010 0.000 0.217 426 G C 0.194 175.086 174.900 -0.013 0.000 1.138 426 G CA 1.317 46.419 45.100 0.004 0.000 0.793 426 G HN 0.901 nan 8.290 nan 0.000 0.539 427 D N -1.920 118.462 120.400 -0.031 0.000 2.851 427 D HA 0.295 4.929 4.640 -0.010 0.000 0.339 427 D C -1.444 174.817 176.300 -0.064 0.000 1.347 427 D CA -0.603 53.365 54.000 -0.053 0.000 0.888 427 D CB 1.114 41.869 40.800 -0.074 0.000 1.431 427 D HN -0.070 nan 8.370 nan 0.000 0.509 428 V N 0.674 120.545 119.914 -0.071 0.000 2.444 428 V HA 0.378 4.492 4.120 -0.010 0.000 0.294 428 V C -1.048 174.986 176.094 -0.100 0.000 1.022 428 V CA -0.736 61.508 62.300 -0.094 0.000 0.850 428 V CB 1.504 33.292 31.823 -0.058 0.000 0.992 428 V HN 0.446 nan 8.190 nan 0.000 0.426 429 D N 4.430 124.696 120.400 -0.223 0.000 2.454 429 D HA 0.344 4.978 4.640 -0.010 0.000 0.225 429 D C -0.505 175.687 176.300 -0.181 0.000 1.081 429 D CA -0.079 53.678 54.000 -0.405 0.000 0.864 429 D CB 2.308 42.403 40.800 -1.176 0.000 1.040 429 D HN 0.246 nan 8.370 nan 0.000 0.517 430 V N 3.079 123.099 119.914 0.176 0.000 2.439 430 V HA 0.317 4.431 4.120 -0.010 0.000 0.282 430 V C 0.331 176.685 176.094 0.433 0.000 1.039 430 V CA -0.796 61.646 62.300 0.237 0.000 0.913 430 V CB 2.054 33.970 31.823 0.154 0.000 0.983 430 V HN 0.392 nan 8.190 nan 0.000 0.460 431 L N 6.487 127.927 121.223 0.362 0.000 2.296 431 L HA 0.667 5.001 4.340 -0.010 0.000 0.286 431 L C -0.949 176.014 176.870 0.154 0.000 1.023 431 L CA -0.363 54.664 54.840 0.312 0.000 0.812 431 L CB 1.161 43.467 42.059 0.411 0.000 1.223 431 L HN 0.570 nan 8.230 nan 0.000 0.421 432 I N 4.814 125.430 120.570 0.075 0.000 2.447 432 I HA 0.391 4.555 4.170 -0.010 0.000 0.287 432 I C -0.088 176.010 176.117 -0.032 0.000 1.023 432 I CA -0.115 61.179 61.300 -0.010 0.000 1.083 432 I CB 2.060 40.027 38.000 -0.054 0.000 1.245 432 I HN 0.585 nan 8.210 nan 0.000 0.434 433 T N 3.506 118.011 114.554 -0.080 0.000 2.604 433 T HA 0.516 4.860 4.350 -0.010 0.000 0.267 433 T C -1.639 173.066 174.700 0.009 0.000 0.923 433 T CA -0.365 61.702 62.100 -0.056 0.000 1.077 433 T CB 1.475 70.248 68.868 -0.159 0.000 1.392 433 T HN 0.599 nan 8.240 nan 0.000 0.531 434 H N 0.227 119.274 119.070 -0.038 0.000 3.184 434 H HA 0.280 4.830 4.556 -0.010 0.000 0.317 434 H C -2.541 172.625 175.328 -0.269 0.000 1.065 434 H CA -1.068 54.913 56.048 -0.111 0.000 1.462 434 H CB 2.112 31.861 29.762 -0.020 0.000 2.037 434 H HN 0.281 nan 8.280 nan 0.000 0.431 435 P HA -0.178 nan 4.420 nan 0.000 0.217 435 P C 0.860 177.926 177.300 -0.391 0.000 1.148 435 P CA 1.802 64.304 63.100 -0.997 0.000 0.834 435 P CB 0.257 31.561 31.700 -0.660 0.000 0.783 436 D N -1.654 118.754 120.400 0.014 0.000 2.324 436 D HA 0.056 4.690 4.640 -0.010 0.000 0.235 436 D C 1.319 177.601 176.300 -0.029 0.000 1.095 436 D CA 0.429 54.406 54.000 -0.039 0.000 0.871 436 D CB -1.427 39.321 40.800 -0.087 0.000 0.906 436 D HN 0.151 nan 8.370 nan 0.000 0.522 437 G N 1.467 110.305 108.800 0.064 0.000 2.309 437 G HA2 -0.406 3.548 3.960 -0.010 0.000 0.286 437 G HA3 -0.406 3.548 3.960 -0.010 0.000 0.286 437 G C 0.948 175.894 174.900 0.077 0.000 1.002 437 G CA 1.177 46.381 45.100 0.174 0.000 0.786 437 G HN 0.674 nan 8.290 nan 0.000 0.511 438 R N -3.560 116.872 120.500 -0.114 0.000 2.880 438 R HA 0.224 4.558 4.340 -0.010 0.000 0.156 438 R C 1.861 177.890 176.300 -0.450 0.000 0.884 438 R CA 0.563 56.483 56.100 -0.301 0.000 1.623 438 R CB -0.523 29.668 30.300 -0.182 0.000 1.687 438 R HN 0.138 nan 8.270 nan 0.000 0.538 439 S N 1.866 117.297 115.700 -0.448 0.000 2.584 439 S HA -0.100 4.364 4.470 -0.010 0.000 0.240 439 S C 0.817 175.289 174.600 -0.213 0.000 0.975 439 S CA 1.363 59.297 58.200 -0.442 0.000 0.949 439 S CB -0.453 62.216 63.200 -0.885 0.000 0.761 439 S HN 0.614 nan 8.310 nan 0.000 0.536 440 H N -0.111 118.921 119.070 -0.063 0.000 2.551 440 H HA 0.335 4.885 4.556 -0.010 0.000 0.271 440 H C 0.403 175.762 175.328 0.052 0.000 0.984 440 H CA -0.427 55.640 56.048 0.030 0.000 1.164 440 H CB -0.167 29.634 29.762 0.065 0.000 1.437 440 H HN 0.077 nan 8.280 nan 0.000 0.550 441 R N 1.239 121.590 120.500 -0.248 0.000 2.370 441 R HA 0.269 4.603 4.340 -0.010 0.000 0.309 441 R C 0.659 176.987 176.300 0.046 0.000 1.059 441 R CA 0.460 56.509 56.100 -0.085 0.000 0.981 441 R CB 0.410 30.603 30.300 -0.179 0.000 0.972 441 R HN 0.657 nan 8.270 nan 0.000 0.437 442 G N 3.375 112.250 108.800 0.125 0.000 2.305 442 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.287 442 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.287 442 G C 0.613 175.593 174.900 0.132 0.000 1.036 442 G CA 0.798 45.977 45.100 0.131 0.000 0.887 442 G HN 0.823 nan 8.290 nan 0.000 0.505 443 I N -5.021 115.646 120.570 0.161 0.000 3.035 443 I HA 0.311 4.475 4.170 -0.010 0.000 0.271 443 I C 2.207 178.387 176.117 0.105 0.000 1.190 443 I CA -0.017 61.368 61.300 0.141 0.000 1.472 443 I CB -0.326 37.800 38.000 0.209 0.000 1.116 443 I HN 0.047 nan 8.210 nan 0.000 0.443 444 F N 2.587 122.591 119.950 0.091 0.000 2.067 444 F HA -0.364 4.157 4.527 -0.009 0.000 0.295 444 F C 2.892 178.687 175.800 -0.009 0.000 1.142 444 F CA 2.792 60.827 58.000 0.057 0.000 1.230 444 F CB -0.733 38.309 39.000 0.069 0.000 0.941 444 F HN 0.048 nan 8.300 nan 0.000 0.518 445 S N -0.437 115.392 115.700 0.215 0.000 2.413 445 S HA -0.303 4.161 4.470 -0.010 0.000 0.237 445 S C 1.830 176.412 174.600 -0.030 0.000 1.044 445 S CA 1.708 59.955 58.200 0.079 0.000 1.024 445 S CB -0.474 62.758 63.200 0.053 0.000 0.829 445 S HN 0.319 nan 8.310 nan 0.000 0.475 446 R N 0.277 120.712 120.500 -0.108 0.000 2.070 446 R HA -0.074 4.260 4.340 -0.010 0.000 0.232 446 R C 2.379 178.474 176.300 -0.342 0.000 1.138 446 R CA 1.475 57.382 56.100 -0.321 0.000 0.936 446 R CB -0.772 29.167 30.300 -0.603 0.000 0.839 446 R HN 0.290 nan 8.270 nan 0.000 0.429 447 L N 1.396 122.459 121.223 -0.266 0.000 1.994 447 L HA -0.138 4.196 4.340 -0.010 0.000 0.208 447 L C 2.095 178.928 176.870 -0.062 0.000 1.071 447 L CA 1.625 56.401 54.840 -0.107 0.000 0.745 447 L CB -0.657 41.413 42.059 0.018 0.000 0.892 447 L HN 0.182 nan 8.230 nan 0.000 0.431 448 L N -0.397 120.806 121.223 -0.034 0.000 2.021 448 L HA -0.310 4.024 4.340 -0.010 0.000 0.215 448 L C 2.309 179.157 176.870 -0.037 0.000 1.074 448 L CA 1.873 56.683 54.840 -0.050 0.000 0.760 448 L CB -0.928 41.130 42.059 -0.001 0.000 0.889 448 L HN 0.384 nan 8.230 nan 0.000 0.433 449 D N -1.148 119.228 120.400 -0.041 0.000 2.219 449 D HA -0.149 4.485 4.640 -0.010 0.000 0.205 449 D C 2.283 178.560 176.300 -0.039 0.000 0.970 449 D CA 1.349 55.327 54.000 -0.037 0.000 0.851 449 D CB 0.176 40.946 40.800 -0.050 0.000 0.943 449 D HN 0.233 nan 8.370 nan 0.000 0.488 450 S N 0.287 115.952 115.700 -0.059 0.000 2.335 450 S HA -0.040 4.424 4.470 -0.010 0.000 0.217 450 S C 2.130 176.735 174.600 0.009 0.000 1.032 450 S CA 0.389 58.566 58.200 -0.039 0.000 0.985 450 S CB -0.217 62.951 63.200 -0.053 0.000 0.896 450 S HN 0.152 nan 8.310 nan 0.000 0.445 451 L N 0.977 122.221 121.223 0.035 0.000 2.265 451 L HA -0.003 4.332 4.340 -0.010 0.000 0.215 451 L C 2.759 179.701 176.870 0.121 0.000 1.117 451 L CA 0.901 55.813 54.840 0.121 0.000 0.782 451 L CB -0.394 41.775 42.059 0.183 0.000 0.914 451 L HN 0.286 nan 8.230 nan 0.000 0.441 452 R N -0.427 120.106 120.500 0.054 0.000 2.161 452 R HA -0.093 4.241 4.340 -0.010 0.000 0.213 452 R C 2.641 178.969 176.300 0.046 0.000 1.055 452 R CA 1.116 57.244 56.100 0.048 0.000 0.996 452 R CB -0.252 30.063 30.300 0.025 0.000 0.901 452 R HN 0.474 nan 8.270 nan 0.000 0.456 453 Q N 1.531 121.351 119.800 0.033 0.000 2.079 453 Q HA -0.143 4.191 4.340 -0.010 0.000 0.200 453 Q C 1.598 177.620 176.000 0.036 0.000 0.974 453 Q CA 1.535 57.352 55.803 0.024 0.000 0.840 453 Q CB -0.531 28.211 28.738 0.006 0.000 0.898 453 Q HN 0.534 nan 8.270 nan 0.000 0.430 454 E N -0.690 119.540 120.200 0.051 0.000 2.516 454 E HA 0.215 4.559 4.350 -0.010 0.000 0.199 454 E C 1.155 177.814 176.600 0.099 0.000 1.069 454 E CA 0.084 56.519 56.400 0.059 0.000 0.876 454 E CB -0.072 29.653 29.700 0.041 0.000 0.843 454 E HN 0.761 nan 8.360 nan 0.000 0.530 455 G N 1.312 110.173 108.800 0.102 0.000 2.187 455 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.261 455 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.261 455 G C 0.535 175.524 174.900 0.148 0.000 1.000 455 G CA 0.521 45.680 45.100 0.098 0.000 0.718 455 G HN 0.419 nan 8.290 nan 0.000 0.519 456 F N 0.372 120.322 119.950 -0.000 0.000 2.186 456 F HA 0.318 4.840 4.527 -0.009 0.000 0.299 456 F C 1.483 177.292 175.800 0.015 0.000 1.090 456 F CA 0.575 58.573 58.000 -0.004 0.000 1.307 456 F CB 0.021 39.014 39.000 -0.011 0.000 1.019 456 F HN 0.161 nan 8.300 nan 0.000 0.489 457 L N 1.018 122.216 121.223 -0.042 0.000 2.305 457 L HA 0.192 4.526 4.340 -0.010 0.000 0.281 457 L C 1.427 178.289 176.870 -0.013 0.000 1.085 457 L CA 0.270 55.047 54.840 -0.105 0.000 0.813 457 L CB 1.307 43.358 42.059 -0.012 0.000 1.157 457 L HN 0.145 nan 8.230 nan 0.000 0.436 458 T N -2.613 111.945 114.554 0.008 0.000 3.018 458 T HA 0.210 4.554 4.350 -0.010 0.000 0.246 458 T C 0.374 175.142 174.700 0.114 0.000 1.026 458 T CA -0.019 62.140 62.100 0.097 0.000 1.081 458 T CB 0.575 69.572 68.868 0.215 0.000 0.970 458 T HN 0.472 nan 8.240 nan 0.000 0.475 459 D N 0.835 121.299 120.400 0.107 0.000 2.655 459 D HA 0.420 5.054 4.640 -0.010 0.000 0.229 459 D C -1.903 174.437 176.300 0.067 0.000 1.229 459 D CA -0.402 53.654 54.000 0.093 0.000 0.807 459 D CB 2.468 43.341 40.800 0.123 0.000 1.514 459 D HN 0.100 nan 8.370 nan 0.000 0.444 460 D N 1.367 121.788 120.400 0.035 0.000 2.375 460 D HA 0.351 4.985 4.640 -0.010 0.000 0.247 460 D C 0.882 177.097 176.300 -0.142 0.000 1.061 460 D CA -0.420 53.565 54.000 -0.024 0.000 0.834 460 D CB 2.585 43.442 40.800 0.095 0.000 1.247 460 D HN 0.173 nan 8.370 nan 0.000 0.489 461 L N 0.593 121.622 121.223 -0.323 0.000 2.347 461 L HA 0.233 4.567 4.340 -0.010 0.000 0.196 461 L C 0.241 176.992 176.870 -0.199 0.000 1.072 461 L CA 0.500 55.121 54.840 -0.365 0.000 0.817 461 L CB 0.418 41.966 42.059 -0.851 0.000 1.029 461 L HN 0.128 nan 8.230 nan 0.000 0.478 462 V N -0.477 119.286 119.914 -0.252 0.000 2.482 462 V HA 0.440 4.554 4.120 -0.010 0.000 0.295 462 V C -0.726 175.264 176.094 -0.172 0.000 1.026 462 V CA -0.355 61.874 62.300 -0.119 0.000 0.856 462 V CB 1.481 33.291 31.823 -0.022 0.000 1.001 462 V HN 0.179 nan 8.190 nan 0.000 0.424 463 S N 4.279 119.934 115.700 -0.075 0.000 2.333 463 S HA 0.211 4.675 4.470 -0.010 0.000 0.208 463 S C -0.732 173.853 174.600 -0.025 0.000 0.911 463 S CA -0.515 57.670 58.200 -0.025 0.000 1.075 463 S CB 0.894 64.180 63.200 0.143 0.000 1.293 463 S HN 0.837 nan 8.310 nan 0.000 0.396 464 Q N 3.796 123.557 119.800 -0.064 0.000 2.566 464 Q HA 0.249 4.583 4.340 -0.010 0.000 0.221 464 Q C 0.752 176.720 176.000 -0.054 0.000 1.195 464 Q CA -0.268 55.510 55.803 -0.043 0.000 0.967 464 Q CB 0.222 28.937 28.738 -0.038 0.000 1.337 464 Q HN 0.834 nan 8.270 nan 0.000 0.553 465 E N 2.174 122.360 120.200 -0.023 0.000 2.474 465 E HA -0.088 4.256 4.350 -0.010 0.000 0.194 465 E C 0.608 177.217 176.600 0.014 0.000 1.041 465 E CA 0.088 56.485 56.400 -0.005 0.000 0.874 465 E CB 0.312 30.026 29.700 0.024 0.000 0.914 465 E HN 0.592 nan 8.360 nan 0.000 0.498 466 E N 2.040 122.246 120.200 0.011 0.000 2.482 466 E HA -0.091 4.253 4.350 -0.010 0.000 0.196 466 E C 0.203 176.812 176.600 0.015 0.000 1.047 466 E CA 0.311 56.720 56.400 0.014 0.000 0.869 466 E CB -0.279 29.428 29.700 0.012 0.000 0.836 466 E HN 0.136 nan 8.360 nan 0.000 0.520 467 N N 0.741 119.448 118.700 0.013 0.000 2.483 467 N HA 0.149 4.883 4.740 -0.010 0.000 0.267 467 N C 0.587 176.114 175.510 0.028 0.000 0.998 467 N CA 0.018 53.078 53.050 0.017 0.000 0.918 467 N CB 1.505 39.998 38.487 0.010 0.000 1.215 467 N HN 0.033 nan 8.380 nan 0.000 0.500 468 G N 1.850 110.675 108.800 0.042 0.000 2.615 468 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.213 468 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.213 468 G C 0.819 175.773 174.900 0.089 0.000 1.135 468 G CA 0.551 45.691 45.100 0.068 0.000 0.772 468 G HN 0.592 nan 8.290 nan 0.000 0.542 469 Q N -0.232 119.608 119.800 0.067 0.000 2.280 469 Q HA 0.088 4.422 4.340 -0.010 0.000 0.201 469 Q C 0.998 177.043 176.000 0.075 0.000 0.890 469 Q CA -0.214 55.638 55.803 0.081 0.000 0.947 469 Q CB 0.095 28.866 28.738 0.055 0.000 1.081 469 Q HN 0.768 nan 8.270 nan 0.000 0.502 470 Q N 1.148 120.968 119.800 0.033 0.000 2.304 470 Q HA -0.132 4.202 4.340 -0.010 0.000 0.315 470 Q C 0.388 176.384 176.000 -0.006 0.000 1.075 470 Q CA 0.711 56.469 55.803 -0.075 0.000 0.988 470 Q CB 0.633 29.208 28.738 -0.271 0.000 1.146 470 Q HN 0.241 nan 8.270 nan 0.000 0.383 471 Q N 2.734 122.530 119.800 -0.007 0.000 2.394 471 Q HA 0.069 4.403 4.340 -0.010 0.000 0.218 471 Q C -0.249 175.834 176.000 0.139 0.000 0.907 471 Q CA 0.723 56.597 55.803 0.118 0.000 0.919 471 Q CB 0.577 29.369 28.738 0.090 0.000 1.051 471 Q HN 0.639 nan 8.270 nan 0.000 0.538 472 K N -1.111 119.271 120.400 -0.030 0.000 2.444 472 K HA 0.447 4.761 4.320 -0.010 0.000 0.252 472 K C -1.675 174.907 176.600 -0.030 0.000 0.993 472 K CA -0.966 55.362 56.287 0.069 0.000 0.847 472 K CB 1.727 34.269 32.500 0.071 0.000 1.340 472 K HN -0.119 nan 8.250 nan 0.000 0.446 473 Y N 1.496 121.838 120.300 0.070 0.000 2.361 473 Y HA 0.447 4.992 4.550 -0.008 0.000 0.328 473 Y C -2.062 173.897 175.900 0.098 0.000 1.044 473 Y CA -0.859 57.273 58.100 0.055 0.000 1.085 473 Y CB 1.516 40.106 38.460 0.217 0.000 1.194 473 Y HN 0.556 nan 8.280 nan 0.000 0.438 474 L N 7.172 127.955 121.223 -0.733 0.000 2.343 474 L HA 0.922 5.256 4.340 -0.010 0.000 0.278 474 L C 0.122 176.398 176.870 -0.991 0.000 0.996 474 L CA -0.611 53.893 54.840 -0.560 0.000 0.831 474 L CB 1.535 43.451 42.059 -0.238 0.000 1.232 474 L HN 0.875 nan 8.230 nan 0.000 0.413 475 G N 2.121 110.486 108.800 -0.724 0.000 2.782 475 G HA2 0.705 4.659 3.960 -0.010 0.000 0.304 475 G HA3 0.705 4.659 3.960 -0.010 0.000 0.304 475 G C -1.659 173.136 174.900 -0.174 0.000 1.315 475 G CA -0.477 44.364 45.100 -0.431 0.000 0.791 475 G HN 0.192 nan 8.290 nan 0.000 0.519 476 V N -0.129 119.755 119.914 -0.049 0.000 2.604 476 V HA 0.652 4.766 4.120 -0.010 0.000 0.305 476 V C 0.271 176.305 176.094 -0.099 0.000 1.043 476 V CA -0.647 61.623 62.300 -0.049 0.000 0.888 476 V CB 0.634 32.483 31.823 0.044 0.000 0.995 476 V HN 1.345 nan 8.190 nan 0.000 0.429 477 C N 3.491 122.656 119.300 -0.226 0.000 3.213 477 C HA 0.992 5.446 4.460 -0.010 0.000 0.319 477 C C -0.692 174.061 174.990 -0.395 0.000 1.386 477 C CA -0.931 57.777 59.018 -0.517 0.000 1.494 477 C CB 2.121 29.141 27.740 -1.199 0.000 1.905 477 C HN 1.082 nan 8.230 nan 0.000 0.456 478 R N 1.257 121.516 120.500 -0.401 0.000 2.572 478 R HA 0.523 4.857 4.340 -0.010 0.000 0.273 478 R C -1.441 174.889 176.300 0.049 0.000 1.168 478 R CA -0.562 55.413 56.100 -0.209 0.000 1.021 478 R CB 0.959 30.991 30.300 -0.446 0.000 1.249 478 R HN 0.951 nan 8.270 nan 0.000 0.423 479 L N 5.167 126.473 121.223 0.138 0.000 2.482 479 L HA 0.294 4.628 4.340 -0.010 0.000 0.273 479 L C -1.527 175.382 176.870 0.066 0.000 1.228 479 L CA -1.405 53.533 54.840 0.164 0.000 0.827 479 L CB 0.114 42.235 42.059 0.103 0.000 1.099 479 L HN 0.496 nan 8.230 nan 0.000 0.494 480 P HA 0.334 nan 4.420 nan 0.000 0.276 480 P C -0.099 177.208 177.300 0.012 0.000 1.261 480 P CA 0.118 63.233 63.100 0.026 0.000 0.800 480 P CB 1.220 32.933 31.700 0.022 0.000 1.066 481 G N 0.196 109.001 108.800 0.007 0.000 2.661 481 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.685 481 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.685 481 G C -2.976 171.926 174.900 0.004 0.000 1.298 481 G CA -0.621 44.482 45.100 0.005 0.000 0.855 481 G HN 0.657 nan 8.290 nan 0.000 0.560 482 P HA 0.486 nan 4.420 nan 0.000 0.277 482 P C 1.168 178.472 177.300 0.007 0.000 1.271 482 P CA 1.262 64.367 63.100 0.007 0.000 0.795 482 P CB 0.626 32.331 31.700 0.009 0.000 1.101 483 G N -0.376 108.431 108.800 0.010 0.000 2.186 483 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.266 483 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.266 483 G C 0.345 175.251 174.900 0.009 0.000 0.982 483 G CA 0.038 45.146 45.100 0.013 0.000 0.670 483 G HN 0.579 nan 8.290 nan 0.000 0.533 484 R N 0.172 120.671 120.500 -0.002 0.000 2.410 484 R HA 0.567 4.901 4.340 -0.010 0.000 0.288 484 R C 0.605 176.885 176.300 -0.033 0.000 1.051 484 R CA -0.330 55.759 56.100 -0.018 0.000 1.021 484 R CB 0.704 30.984 30.300 -0.032 0.000 1.032 484 R HN 0.264 nan 8.270 nan 0.000 0.481 485 R N 1.183 121.666 120.500 -0.029 0.000 2.828 485 R HA 0.365 4.699 4.340 -0.010 0.000 0.264 485 R C -0.312 175.943 176.300 -0.074 0.000 1.022 485 R CA -1.115 54.984 56.100 -0.002 0.000 1.021 485 R CB 0.561 30.889 30.300 0.047 0.000 1.163 485 R HN 0.561 nan 8.270 nan 0.000 0.494 486 H N 0.882 119.912 119.070 -0.068 0.000 2.652 486 H HA 0.335 4.885 4.556 -0.009 0.000 0.349 486 H C 0.130 175.415 175.328 -0.071 0.000 1.099 486 H CA 0.205 56.164 56.048 -0.149 0.000 1.417 486 H CB 0.696 30.206 29.762 -0.419 0.000 1.457 486 H HN -0.033 nan 8.280 nan 0.000 0.568 487 R N 2.137 122.649 120.500 0.021 0.000 2.807 487 R HA 0.424 4.758 4.340 -0.010 0.000 0.276 487 R C -0.244 176.029 176.300 -0.045 0.000 0.979 487 R CA -1.105 55.007 56.100 0.020 0.000 0.928 487 R CB 1.694 31.989 30.300 -0.010 0.000 1.191 487 R HN 0.564 nan 8.270 nan 0.000 0.471 488 R N 1.391 121.823 120.500 -0.113 0.000 2.438 488 R HA 0.305 4.639 4.340 -0.010 0.000 0.287 488 R C -0.377 175.844 176.300 -0.131 0.000 1.077 488 R CA -0.731 55.219 56.100 -0.249 0.000 1.034 488 R CB 0.460 30.535 30.300 -0.375 0.000 0.993 488 R HN 0.292 nan 8.270 nan 0.000 0.459 489 L N 3.228 124.391 121.223 -0.101 0.000 2.406 489 L HA 0.398 4.732 4.340 -0.010 0.000 0.272 489 L C -1.397 175.530 176.870 0.095 0.000 0.980 489 L CA -0.465 54.389 54.840 0.023 0.000 0.831 489 L CB 1.818 43.923 42.059 0.077 0.000 1.253 489 L HN 0.423 nan 8.230 nan 0.000 0.406 490 D N 5.792 126.276 120.400 0.140 0.000 2.256 490 D HA 0.653 5.287 4.640 -0.010 0.000 0.246 490 D C -0.665 175.885 176.300 0.416 0.000 1.042 490 D CA 0.313 54.466 54.000 0.256 0.000 0.841 490 D CB 2.248 43.215 40.800 0.278 0.000 1.223 490 D HN 0.441 nan 8.370 nan 0.000 0.470 491 I N 2.479 123.341 120.570 0.487 0.000 2.571 491 I HA 0.380 4.544 4.170 -0.010 0.000 0.289 491 I C -0.597 175.795 176.117 0.457 0.000 1.115 491 I CA -0.926 60.663 61.300 0.482 0.000 1.045 491 I CB 1.886 40.167 38.000 0.468 0.000 1.238 491 I HN 0.259 nan 8.210 nan 0.000 0.424 492 I N 4.136 124.872 120.570 0.276 0.000 2.465 492 I HA 0.690 4.854 4.170 -0.010 0.000 0.291 492 I C -1.216 174.982 176.117 0.135 0.000 1.014 492 I CA -0.905 60.493 61.300 0.163 0.000 1.093 492 I CB 2.115 39.992 38.000 -0.205 0.000 1.267 492 I HN 0.145 nan 8.210 nan 0.000 0.431 493 V N 6.797 126.833 119.914 0.203 0.000 2.334 493 V HA 0.505 4.620 4.120 -0.010 0.000 0.281 493 V C 0.184 176.297 176.094 0.033 0.000 1.016 493 V CA -0.504 61.836 62.300 0.066 0.000 0.832 493 V CB 1.323 33.147 31.823 0.002 0.000 0.999 493 V HN 0.679 nan 8.190 nan 0.000 0.439 494 V N 4.020 123.900 119.914 -0.056 0.000 2.864 494 V HA 0.798 4.912 4.120 -0.010 0.000 0.314 494 V C -2.622 173.280 176.094 -0.321 0.000 1.073 494 V CA -2.730 59.502 62.300 -0.114 0.000 0.956 494 V CB 2.297 34.120 31.823 -0.000 0.000 1.023 494 V HN 0.606 nan 8.190 nan 0.000 0.435 495 P HA 0.079 nan 4.420 nan 0.000 0.271 495 P C -0.072 177.278 177.300 0.083 0.000 1.218 495 P CA 0.095 63.004 63.100 -0.318 0.000 0.780 495 P CB 0.684 32.417 31.700 0.055 0.000 0.901 496 Y N 2.770 123.111 120.300 0.067 0.000 2.298 496 Y HA -0.273 4.271 4.550 -0.010 0.000 0.287 496 Y C 2.523 178.521 175.900 0.164 0.000 1.164 496 Y CA 2.513 60.678 58.100 0.109 0.000 1.229 496 Y CB -0.872 37.649 38.460 0.102 0.000 0.977 496 Y HN 0.409 nan 8.280 nan 0.000 0.538 497 S N -0.715 115.093 115.700 0.179 0.000 2.399 497 S HA -0.206 4.258 4.470 -0.010 0.000 0.231 497 S C 1.364 175.994 174.600 0.049 0.000 1.022 497 S CA 1.642 59.900 58.200 0.096 0.000 0.983 497 S CB -0.387 62.882 63.200 0.116 0.000 0.803 497 S HN 0.692 nan 8.310 nan 0.000 0.480 498 E N -0.182 120.064 120.200 0.077 0.000 2.526 498 E HA 0.263 4.607 4.350 -0.010 0.000 0.208 498 E C 0.967 177.611 176.600 0.074 0.000 0.997 498 E CA -0.365 56.075 56.400 0.068 0.000 0.961 498 E CB -0.133 29.633 29.700 0.109 0.000 1.030 498 E HN 0.422 nan 8.360 nan 0.000 0.483 499 F N 2.960 122.848 119.950 -0.102 0.000 2.063 499 F HA -0.350 4.171 4.527 -0.010 0.000 0.298 499 F C 2.147 177.911 175.800 -0.060 0.000 1.105 499 F CA 1.879 59.820 58.000 -0.099 0.000 1.215 499 F CB -0.722 38.144 39.000 -0.224 0.000 0.972 499 F HN 0.061 nan 8.300 nan 0.000 0.483 500 A N -0.210 122.397 122.820 -0.355 0.000 1.849 500 A HA -0.278 4.036 4.320 -0.010 0.000 0.217 500 A C 2.483 179.940 177.584 -0.211 0.000 1.202 500 A CA 2.212 54.008 52.037 -0.403 0.000 0.629 500 A CB -1.704 17.161 19.000 -0.226 0.000 0.834 500 A HN 0.594 nan 8.150 nan 0.000 0.447 501 C N -1.033 118.210 119.300 -0.096 0.000 2.411 501 C HA 0.029 4.483 4.460 -0.010 0.000 0.279 501 C C 3.295 178.296 174.990 0.018 0.000 1.288 501 C CA 0.772 59.772 59.018 -0.029 0.000 1.764 501 C CB -1.540 26.190 27.740 -0.017 0.000 1.974 501 C HN 0.691 nan 8.230 nan 0.000 0.498 502 A N 0.033 122.859 122.820 0.010 0.000 1.873 502 A HA -0.098 4.216 4.320 -0.010 0.000 0.215 502 A C 2.022 179.697 177.584 0.152 0.000 1.186 502 A CA 1.533 53.625 52.037 0.091 0.000 0.616 502 A CB -0.708 18.348 19.000 0.092 0.000 0.823 502 A HN 0.458 nan 8.150 nan 0.000 0.442 503 L N -0.637 120.591 121.223 0.009 0.000 2.012 503 L HA -0.164 4.170 4.340 -0.010 0.000 0.210 503 L C 2.280 179.177 176.870 0.044 0.000 1.073 503 L CA 2.163 56.998 54.840 -0.008 0.000 0.748 503 L CB -0.637 41.211 42.059 -0.352 0.000 0.891 503 L HN 0.370 nan 8.230 nan 0.000 0.431 504 L N -1.283 119.956 121.223 0.026 0.000 2.017 504 L HA -0.240 4.094 4.340 -0.010 0.000 0.208 504 L C 2.436 179.376 176.870 0.117 0.000 1.073 504 L CA 2.223 57.105 54.840 0.071 0.000 0.745 504 L CB -1.201 40.905 42.059 0.078 0.000 0.894 504 L HN 0.546 nan 8.230 nan 0.000 0.432 505 Y N -0.491 119.845 120.300 0.058 0.000 2.070 505 Y HA -0.318 4.225 4.550 -0.011 0.000 0.280 505 Y C 2.303 178.314 175.900 0.185 0.000 1.148 505 Y CA 1.993 60.145 58.100 0.087 0.000 1.125 505 Y CB -1.153 37.320 38.460 0.022 0.000 0.975 505 Y HN 0.220 nan 8.280 nan 0.000 0.492 506 F N 0.209 119.885 119.950 -0.457 0.000 2.408 506 F HA -0.203 4.318 4.527 -0.011 0.000 0.300 506 F C 1.866 177.494 175.800 -0.287 0.000 1.090 506 F CA 1.127 58.813 58.000 -0.523 0.000 1.427 506 F CB 0.119 39.015 39.000 -0.173 0.000 1.070 506 F HN 0.177 nan 8.300 nan 0.000 0.549 507 T N -0.618 113.896 114.554 -0.068 0.000 2.976 507 T HA 0.205 4.549 4.350 -0.010 0.000 0.257 507 T C 1.109 175.692 174.700 -0.194 0.000 1.051 507 T CA 0.733 62.757 62.100 -0.127 0.000 1.141 507 T CB -0.364 68.451 68.868 -0.087 0.000 0.881 507 T HN 0.541 nan 8.240 nan 0.000 0.461 508 G N 1.643 110.327 108.800 -0.194 0.000 2.562 508 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.250 508 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.250 508 G C 0.323 174.980 174.900 -0.404 0.000 1.269 508 G CA -0.138 44.845 45.100 -0.196 0.000 0.919 508 G HN 0.989 nan 8.290 nan 0.000 0.574 509 S N -0.020 115.480 115.700 -0.334 0.000 2.626 509 S HA 0.634 5.098 4.470 -0.010 0.000 0.257 509 S C 1.993 176.536 174.600 -0.094 0.000 1.288 509 S CA 0.827 58.914 58.200 -0.189 0.000 0.980 509 S CB 1.045 64.131 63.200 -0.189 0.000 0.975 509 S HN 2.359 nan 8.310 nan 0.000 0.577 510 A N -0.026 122.765 122.820 -0.049 0.000 1.883 510 A HA -0.161 4.153 4.320 -0.010 0.000 0.217 510 A C 2.195 179.799 177.584 0.033 0.000 1.186 510 A CA 1.959 54.004 52.037 0.013 0.000 0.624 510 A CB -1.784 17.228 19.000 0.021 0.000 0.822 510 A HN 1.055 nan 8.150 nan 0.000 0.444 511 H N -2.530 116.452 119.070 -0.147 0.000 2.456 511 H HA -0.145 4.405 4.556 -0.009 0.000 0.296 511 H C 1.874 176.945 175.328 -0.429 0.000 1.079 511 H CA 1.340 57.276 56.048 -0.188 0.000 1.322 511 H CB -0.120 29.562 29.762 -0.133 0.000 1.388 511 H HN 0.542 nan 8.280 nan 0.000 0.538 512 F N 1.820 121.272 119.950 -0.831 0.000 2.084 512 F HA -0.217 4.304 4.527 -0.010 0.000 0.296 512 F C 2.049 177.633 175.800 -0.360 0.000 1.111 512 F CA 1.550 58.918 58.000 -1.054 0.000 1.224 512 F CB -0.393 38.087 39.000 -0.867 0.000 0.991 512 F HN 0.119 nan 8.300 nan 0.000 0.471 513 N N 0.770 119.501 118.700 0.053 0.000 2.120 513 N HA -0.148 4.586 4.740 -0.010 0.000 0.188 513 N C 1.912 177.403 175.510 -0.033 0.000 1.024 513 N CA 1.513 54.595 53.050 0.054 0.000 0.852 513 N CB -0.518 38.078 38.487 0.182 0.000 1.003 513 N HN 0.389 nan 8.380 nan 0.000 0.424 514 R N 0.548 121.052 120.500 0.008 0.000 2.070 514 R HA 0.029 4.363 4.340 -0.010 0.000 0.233 514 R C 2.346 178.659 176.300 0.022 0.000 1.137 514 R CA 1.503 57.633 56.100 0.049 0.000 0.945 514 R CB -0.414 29.959 30.300 0.122 0.000 0.845 514 R HN 0.137 nan 8.270 nan 0.000 0.430 515 S N 1.017 116.720 115.700 0.005 0.000 2.368 515 S HA -0.178 4.286 4.470 -0.010 0.000 0.225 515 S C 1.872 176.431 174.600 -0.068 0.000 1.030 515 S CA 1.389 59.607 58.200 0.029 0.000 0.999 515 S CB -0.156 63.124 63.200 0.133 0.000 0.844 515 S HN 0.293 nan 8.310 nan 0.000 0.459 516 M N 1.383 120.847 119.600 -0.227 0.000 2.077 516 M HA -0.088 4.386 4.480 -0.010 0.000 0.261 516 M C 2.109 178.323 176.300 -0.144 0.000 1.070 516 M CA 1.468 56.601 55.300 -0.279 0.000 1.125 516 M CB -0.107 32.176 32.600 -0.529 0.000 1.339 516 M HN 0.105 nan 8.290 nan 0.000 0.409 517 R N 0.067 120.509 120.500 -0.097 0.000 2.152 517 R HA -0.082 4.252 4.340 -0.010 0.000 0.232 517 R C 2.148 178.430 176.300 -0.030 0.000 1.117 517 R CA 1.238 57.310 56.100 -0.047 0.000 0.981 517 R CB -0.573 29.718 30.300 -0.014 0.000 0.870 517 R HN 0.493 nan 8.270 nan 0.000 0.451 518 A N 1.145 123.951 122.820 -0.022 0.000 2.015 518 A HA -0.112 4.202 4.320 -0.010 0.000 0.219 518 A C 2.027 179.600 177.584 -0.019 0.000 1.163 518 A CA 0.782 52.814 52.037 -0.008 0.000 0.646 518 A CB -0.235 18.773 19.000 0.014 0.000 0.806 518 A HN 0.226 nan 8.150 nan 0.000 0.448 519 L N -0.205 120.997 121.223 -0.035 0.000 2.023 519 L HA 0.054 4.388 4.340 -0.010 0.000 0.205 519 L C 2.599 179.449 176.870 -0.034 0.000 1.073 519 L CA 2.264 57.082 54.840 -0.036 0.000 0.745 519 L CB -0.971 41.057 42.059 -0.053 0.000 0.900 519 L HN 0.280 nan 8.230 nan 0.000 0.435 520 A N -0.547 122.248 122.820 -0.041 0.000 1.978 520 A HA -0.267 4.047 4.320 -0.010 0.000 0.220 520 A C 2.324 179.893 177.584 -0.024 0.000 1.170 520 A CA 1.927 53.944 52.037 -0.033 0.000 0.636 520 A CB -0.655 18.322 19.000 -0.038 0.000 0.810 520 A HN 0.471 nan 8.150 nan 0.000 0.448 521 K N 0.130 120.517 120.400 -0.022 0.000 2.044 521 K HA -0.167 4.147 4.320 -0.010 0.000 0.210 521 K C 2.187 178.776 176.600 -0.018 0.000 1.049 521 K CA 2.507 58.784 56.287 -0.017 0.000 0.927 521 K CB -0.750 31.742 32.500 -0.013 0.000 0.713 521 K HN 0.645 nan 8.250 nan 0.000 0.443 522 T N -1.501 113.042 114.554 -0.019 0.000 2.777 522 T HA -0.078 4.266 4.350 -0.010 0.000 0.266 522 T C 1.315 176.004 174.700 -0.017 0.000 1.040 522 T CA 1.019 63.108 62.100 -0.019 0.000 1.141 522 T CB -0.261 68.596 68.868 -0.018 0.000 0.868 522 T HN 0.189 nan 8.240 nan 0.000 0.444 523 K N 1.665 122.055 120.400 -0.017 0.000 2.630 523 K HA 0.301 4.615 4.320 -0.010 0.000 0.204 523 K C 1.194 177.786 176.600 -0.014 0.000 1.024 523 K CA 0.237 56.515 56.287 -0.015 0.000 1.157 523 K CB -0.588 31.904 32.500 -0.014 0.000 0.899 523 K HN 0.591 nan 8.250 nan 0.000 0.501 524 G N 1.894 110.685 108.800 -0.015 0.000 2.305 524 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.287 524 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.287 524 G C -0.066 174.826 174.900 -0.013 0.000 1.036 524 G CA 0.558 45.650 45.100 -0.014 0.000 0.887 524 G HN 0.281 nan 8.290 nan 0.000 0.505 525 M N -0.748 118.844 119.600 -0.014 0.000 2.727 525 M HA 0.701 5.175 4.480 -0.010 0.000 0.300 525 M C -0.051 176.240 176.300 -0.014 0.000 1.246 525 M CA -0.873 54.419 55.300 -0.014 0.000 0.835 525 M CB 2.596 35.186 32.600 -0.016 0.000 1.755 525 M HN 0.195 nan 8.290 nan 0.000 0.473 526 S N 1.414 117.107 115.700 -0.012 0.000 2.619 526 S HA 0.700 5.164 4.470 -0.010 0.000 0.280 526 S C -1.952 172.642 174.600 -0.011 0.000 1.150 526 S CA -0.681 57.513 58.200 -0.010 0.000 0.978 526 S CB 1.183 64.380 63.200 -0.005 0.000 1.041 526 S HN 0.565 nan 8.310 nan 0.000 0.485 527 L N 4.829 126.043 121.223 -0.015 0.000 2.334 527 L HA 0.940 5.274 4.340 -0.010 0.000 0.276 527 L C -0.466 176.397 176.870 -0.013 0.000 1.014 527 L CA 0.282 55.112 54.840 -0.017 0.000 0.815 527 L CB 1.868 43.907 42.059 -0.033 0.000 1.268 527 L HN 0.808 nan 8.230 nan 0.000 0.428 528 S N 2.101 117.793 115.700 -0.015 0.000 2.596 528 S HA 0.378 4.842 4.470 -0.010 0.000 0.270 528 S C 0.302 174.846 174.600 -0.094 0.000 1.155 528 S CA -0.218 57.954 58.200 -0.047 0.000 0.827 528 S CB 1.123 64.316 63.200 -0.012 0.000 1.130 528 S HN 0.724 nan 8.310 nan 0.000 0.467 529 E N 0.750 120.789 120.200 -0.268 0.000 2.448 529 E HA -0.231 4.113 4.350 -0.010 0.000 0.203 529 E C 0.649 177.044 176.600 -0.342 0.000 1.046 529 E CA 1.409 57.578 56.400 -0.386 0.000 0.871 529 E CB -0.534 28.596 29.700 -0.951 0.000 0.790 529 E HN 0.763 nan 8.360 nan 0.000 0.545 530 H N 0.628 119.639 119.070 -0.098 0.000 2.439 530 H HA 0.502 5.052 4.556 -0.010 0.000 0.299 530 H C 1.064 176.372 175.328 -0.033 0.000 1.033 530 H CA 1.124 57.138 56.048 -0.057 0.000 1.348 530 H CB 0.889 30.619 29.762 -0.055 0.000 1.449 530 H HN 0.304 nan 8.280 nan 0.000 0.544 531 A N 0.238 123.110 122.820 0.086 0.000 2.490 531 A HA 0.375 4.689 4.320 -0.010 0.000 0.292 531 A C -2.050 175.543 177.584 0.016 0.000 1.047 531 A CA -0.686 51.375 52.037 0.040 0.000 0.632 531 A CB 0.526 19.553 19.000 0.045 0.000 1.323 531 A HN 0.065 nan 8.150 nan 0.000 0.448 532 L N 1.046 122.271 121.223 0.003 0.000 2.287 532 L HA 0.776 5.110 4.340 -0.010 0.000 0.287 532 L C -0.213 176.656 176.870 -0.003 0.000 1.022 532 L CA 0.264 55.100 54.840 -0.007 0.000 0.814 532 L CB 1.364 43.412 42.059 -0.018 0.000 1.217 532 L HN 0.644 nan 8.230 nan 0.000 0.420 533 S N 2.480 118.178 115.700 -0.003 0.000 2.578 533 S HA 0.763 5.227 4.470 -0.010 0.000 0.301 533 S C -0.426 174.171 174.600 -0.005 0.000 1.091 533 S CA -0.540 57.658 58.200 -0.003 0.000 1.032 533 S CB 1.800 64.999 63.200 -0.001 0.000 1.064 533 S HN 0.752 nan 8.310 nan 0.000 0.508 534 T N 0.003 114.554 114.554 -0.004 0.000 2.906 534 T HA 0.580 4.924 4.350 -0.010 0.000 0.295 534 T C -0.032 174.665 174.700 -0.005 0.000 1.061 534 T CA 0.398 62.495 62.100 -0.005 0.000 1.000 534 T CB 0.998 69.864 68.868 -0.004 0.000 1.103 534 T HN 1.570 nan 8.240 nan 0.000 0.486 535 A N 1.722 124.538 122.820 -0.006 0.000 3.031 535 A HA -0.104 4.210 4.320 -0.010 0.000 0.244 535 A C 0.384 177.964 177.584 -0.007 0.000 1.341 535 A CA 0.670 52.703 52.037 -0.007 0.000 0.943 535 A CB -2.714 16.283 19.000 -0.005 0.000 1.122 535 A HN 1.101 nan 8.150 nan 0.000 0.760 536 V N 0.579 120.488 119.914 -0.008 0.000 2.540 536 V HA 0.235 4.349 4.120 -0.010 0.000 0.297 536 V C 0.964 177.052 176.094 -0.009 0.000 1.024 536 V CA 0.609 62.905 62.300 -0.007 0.000 1.105 536 V CB 1.264 33.082 31.823 -0.007 0.000 0.938 536 V HN 0.547 nan 8.190 nan 0.000 0.482 537 V N 7.551 127.460 119.914 -0.009 0.000 2.406 537 V HA 0.477 4.591 4.120 -0.010 0.000 0.272 537 V C 0.375 176.462 176.094 -0.011 0.000 1.043 537 V CA -0.419 61.874 62.300 -0.011 0.000 0.915 537 V CB 0.793 32.610 31.823 -0.010 0.000 0.988 537 V HN 0.858 nan 8.190 nan 0.000 0.466 538 R N 3.079 123.570 120.500 -0.017 0.000 2.837 538 R HA 0.500 4.834 4.340 -0.010 0.000 0.271 538 R C -0.626 175.653 176.300 -0.034 0.000 0.993 538 R CA -0.932 55.158 56.100 -0.017 0.000 0.931 538 R CB 1.999 32.289 30.300 -0.016 0.000 1.206 538 R HN 0.842 nan 8.270 nan 0.000 0.474 539 N N -1.029 117.647 118.700 -0.039 0.000 2.431 539 N HA 0.113 4.847 4.740 -0.010 0.000 0.289 539 N C 0.467 175.884 175.510 -0.156 0.000 1.277 539 N CA -0.526 52.471 53.050 -0.090 0.000 0.972 539 N CB -0.021 38.421 38.487 -0.076 0.000 1.143 539 N HN 0.336 nan 8.380 nan 0.000 0.578 540 T N -1.114 113.255 114.554 -0.309 0.000 2.929 540 T HA -0.098 4.246 4.350 -0.010 0.000 0.271 540 T C 0.357 174.852 174.700 -0.342 0.000 1.085 540 T CA 1.110 62.995 62.100 -0.358 0.000 1.125 540 T CB -0.492 68.101 68.868 -0.458 0.000 0.874 540 T HN 0.464 nan 8.240 nan 0.000 0.494 541 H N -0.025 119.033 119.070 -0.020 0.000 2.519 541 H HA 0.398 4.950 4.556 -0.008 0.000 0.289 541 H C 1.851 177.165 175.328 -0.024 0.000 1.040 541 H CA 0.079 56.113 56.048 -0.024 0.000 1.165 541 H CB -0.307 29.444 29.762 -0.018 0.000 1.462 541 H HN 0.447 nan 8.280 nan 0.000 0.555 542 G N 0.981 109.794 108.800 0.022 0.000 2.168 542 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.257 542 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.257 542 G C 0.492 175.407 174.900 0.025 0.000 0.997 542 G CA 0.341 45.449 45.100 0.012 0.000 0.708 542 G HN 0.729 nan 8.290 nan 0.000 0.520 543 A N -0.132 122.714 122.820 0.043 0.000 2.328 543 A HA 0.663 4.977 4.320 -0.010 0.000 0.284 543 A C 0.642 178.239 177.584 0.020 0.000 1.160 543 A CA 0.098 52.160 52.037 0.041 0.000 0.818 543 A CB 0.522 19.561 19.000 0.066 0.000 1.087 543 A HN 0.510 nan 8.150 nan 0.000 0.504 544 K N 3.161 123.571 120.400 0.016 0.000 2.294 544 K HA 0.244 4.558 4.320 -0.010 0.000 0.288 544 K C 0.322 176.926 176.600 0.007 0.000 1.072 544 K CA -0.208 56.083 56.287 0.007 0.000 0.960 544 K CB 0.147 32.650 32.500 0.006 0.000 1.043 544 K HN 0.482 nan 8.250 nan 0.000 0.455 545 V N 2.790 122.706 119.914 0.003 0.000 2.649 545 V HA 0.074 4.188 4.120 -0.010 0.000 0.248 545 V C 1.033 177.127 176.094 -0.000 0.000 1.054 545 V CA 0.984 63.286 62.300 0.003 0.000 1.073 545 V CB 0.367 32.189 31.823 -0.001 0.000 0.699 545 V HN 0.839 nan 8.190 nan 0.000 0.463 546 G N 0.382 109.181 108.800 -0.003 0.000 2.719 546 G HA2 0.583 4.537 3.960 -0.010 0.000 0.298 546 G HA3 0.583 4.537 3.960 -0.010 0.000 0.298 546 G C -2.564 172.333 174.900 -0.004 0.000 1.433 546 G CA -0.864 44.234 45.100 -0.004 0.000 1.034 546 G HN -0.033 nan 8.290 nan 0.000 0.517 547 P HA 0.363 nan 4.420 nan 0.000 0.248 547 P C 0.804 178.101 177.300 -0.005 0.000 1.331 547 P CA 1.059 64.156 63.100 -0.005 0.000 0.699 547 P CB 0.626 32.322 31.700 -0.007 0.000 1.196 548 G N -2.326 106.471 108.800 -0.005 0.000 2.336 548 G HA2 0.250 4.204 3.960 -0.010 0.000 0.286 548 G HA3 0.250 4.204 3.960 -0.010 0.000 0.286 548 G C -1.440 173.459 174.900 -0.003 0.000 1.269 548 G CA -0.838 44.260 45.100 -0.004 0.000 0.873 548 G HN 0.301 nan 8.290 nan 0.000 0.494 549 R N -0.199 120.300 120.500 -0.001 0.000 2.254 549 R HA 0.472 4.806 4.340 -0.010 0.000 0.318 549 R C -0.478 175.823 176.300 0.001 0.000 1.031 549 R CA -0.512 55.588 56.100 0.000 0.000 0.905 549 R CB 1.916 32.217 30.300 0.001 0.000 1.050 549 R HN 0.205 nan 8.270 nan 0.000 0.456 550 V N 6.338 126.254 119.914 0.003 0.000 2.352 550 V HA 0.071 4.185 4.120 -0.010 0.000 0.253 550 V C 0.727 176.826 176.094 0.007 0.000 1.083 550 V CA -0.209 62.094 62.300 0.006 0.000 0.993 550 V CB -0.067 31.762 31.823 0.009 0.000 1.111 550 V HN 0.581 nan 8.190 nan 0.000 0.490 551 L N 8.168 129.393 121.223 0.004 0.000 2.543 551 L HA 0.160 4.494 4.340 -0.010 0.000 0.285 551 L C -1.571 175.302 176.870 0.005 0.000 1.236 551 L CA -1.034 53.808 54.840 0.004 0.000 0.871 551 L CB 0.116 42.176 42.059 0.001 0.000 1.121 551 L HN 0.404 nan 8.230 nan 0.000 0.501 552 P HA 0.111 nan 4.420 nan 0.000 0.276 552 P C -0.678 176.622 177.300 -0.001 0.000 1.230 552 P CA -0.256 62.849 63.100 0.008 0.000 0.776 552 P CB 0.974 32.682 31.700 0.014 0.000 0.888 553 T N -0.230 114.318 114.554 -0.010 0.000 3.201 553 T HA 0.350 4.694 4.350 -0.010 0.000 0.338 553 T C -2.522 172.149 174.700 -0.048 0.000 1.095 553 T CA -1.404 60.681 62.100 -0.024 0.000 1.426 553 T CB 0.831 69.683 68.868 -0.027 0.000 0.956 553 T HN 0.075 nan 8.240 nan 0.000 0.551 554 P HA 0.135 nan 4.420 nan 0.000 0.245 554 P C 0.433 177.682 177.300 -0.084 0.000 1.212 554 P CA 0.615 63.676 63.100 -0.065 0.000 0.774 554 P CB 0.271 31.961 31.700 -0.016 0.000 0.999 555 T N -5.210 109.292 114.554 -0.086 0.000 2.894 555 T HA 0.291 4.636 4.350 -0.010 0.000 0.309 555 T C 0.754 175.386 174.700 -0.112 0.000 1.208 555 T CA -0.759 61.273 62.100 -0.114 0.000 1.016 555 T CB 1.642 70.453 68.868 -0.095 0.000 1.192 555 T HN -0.205 nan 8.240 nan 0.000 0.491 556 E N 0.783 120.905 120.200 -0.131 0.000 2.097 556 E HA -0.185 4.159 4.350 -0.010 0.000 0.196 556 E C 1.782 178.417 176.600 0.058 0.000 1.000 556 E CA 1.461 57.860 56.400 -0.001 0.000 0.804 556 E CB -0.104 29.646 29.700 0.083 0.000 0.740 556 E HN 0.648 nan 8.360 nan 0.000 0.454 557 K N 0.786 120.984 120.400 -0.338 0.000 2.074 557 K HA -0.204 4.110 4.320 -0.010 0.000 0.209 557 K C 1.824 178.424 176.600 0.001 0.000 1.048 557 K CA 1.625 57.704 56.287 -0.345 0.000 0.926 557 K CB -0.135 32.126 32.500 -0.399 0.000 0.713 557 K HN 0.160 nan 8.250 nan 0.000 0.444 558 D N 0.532 120.921 120.400 -0.019 0.000 2.133 558 D HA -0.159 4.475 4.640 -0.010 0.000 0.195 558 D C 2.014 178.341 176.300 0.045 0.000 0.997 558 D CA 1.274 55.281 54.000 0.011 0.000 0.840 558 D CB -0.188 40.605 40.800 -0.012 0.000 0.947 558 D HN 0.003 nan 8.370 nan 0.000 0.452 559 V N 0.895 120.841 119.914 0.052 0.000 2.261 559 V HA -0.242 3.872 4.120 -0.010 0.000 0.246 559 V C 2.259 178.354 176.094 0.001 0.000 1.047 559 V CA 1.427 63.720 62.300 -0.010 0.000 1.015 559 V CB -0.701 31.062 31.823 -0.098 0.000 0.642 559 V HN 0.036 nan 8.190 nan 0.000 0.446 560 F N 0.407 120.361 119.950 0.007 0.000 2.095 560 F HA -0.156 4.365 4.527 -0.009 0.000 0.298 560 F C 2.605 178.421 175.800 0.027 0.000 1.104 560 F CA 2.082 60.113 58.000 0.052 0.000 1.232 560 F CB -0.740 38.322 39.000 0.102 0.000 0.987 560 F HN -0.020 nan 8.300 nan 0.000 0.475 561 R N 0.926 121.558 120.500 0.219 0.000 2.097 561 R HA -0.193 4.141 4.340 -0.010 0.000 0.236 561 R C 2.172 178.514 176.300 0.071 0.000 1.135 561 R CA 1.867 58.035 56.100 0.113 0.000 0.934 561 R CB -0.733 29.608 30.300 0.068 0.000 0.846 561 R HN 0.306 nan 8.270 nan 0.000 0.431 562 L N 0.604 121.856 121.223 0.048 0.000 2.127 562 L HA -0.162 4.172 4.340 -0.010 0.000 0.211 562 L C 2.000 178.880 176.870 0.016 0.000 1.089 562 L CA 0.903 55.757 54.840 0.023 0.000 0.757 562 L CB -0.204 41.861 42.059 0.009 0.000 0.899 562 L HN 0.315 nan 8.230 nan 0.000 0.434 563 L N -0.025 121.208 121.223 0.016 0.000 2.627 563 L HA 0.157 4.491 4.340 -0.010 0.000 0.232 563 L C 1.218 178.102 176.870 0.023 0.000 1.150 563 L CA 0.115 54.955 54.840 0.000 0.000 0.917 563 L CB -0.470 41.566 42.059 -0.039 0.000 1.104 563 L HN 0.436 nan 8.230 nan 0.000 0.445 564 G N 1.024 109.850 108.800 0.043 0.000 2.305 564 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.287 564 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.287 564 G C -0.069 174.874 174.900 0.071 0.000 1.036 564 G CA 0.218 45.347 45.100 0.048 0.000 0.887 564 G HN 0.304 nan 8.290 nan 0.000 0.505 565 L N 0.512 121.810 121.223 0.123 0.000 2.362 565 L HA 0.532 4.866 4.340 -0.010 0.000 0.271 565 L C -1.959 175.073 176.870 0.271 0.000 1.002 565 L CA -2.464 52.489 54.840 0.188 0.000 0.818 565 L CB 2.667 44.857 42.059 0.218 0.000 1.298 565 L HN -0.064 nan 8.230 nan 0.000 0.420 566 P HA 0.024 nan 4.420 nan 0.000 0.282 566 P C -0.643 176.761 177.300 0.174 0.000 1.262 566 P CA -0.168 63.028 63.100 0.161 0.000 0.773 566 P CB 0.524 32.278 31.700 0.090 0.000 0.879 567 Y N 4.700 124.868 120.300 -0.220 0.000 2.960 567 Y HA -0.116 4.428 4.550 -0.010 0.000 0.345 567 Y C 0.500 176.094 175.900 -0.510 0.000 1.277 567 Y CA 0.041 57.639 58.100 -0.837 0.000 1.508 567 Y CB 0.536 38.636 38.460 -0.601 0.000 1.317 567 Y HN 0.378 nan 8.280 nan 0.000 0.639 568 R N 4.479 124.610 120.500 -0.615 0.000 2.515 568 R HA 0.157 4.491 4.340 -0.010 0.000 0.291 568 R C -1.085 174.919 176.300 -0.493 0.000 1.046 568 R CA -1.085 54.834 56.100 -0.301 0.000 0.914 568 R CB 1.664 32.115 30.300 0.252 0.000 1.191 568 R HN 0.623 nan 8.270 nan 0.000 0.435 569 E N 2.713 122.587 120.200 -0.543 0.000 2.438 569 E HA -0.034 4.310 4.350 -0.010 0.000 0.261 569 E C -1.583 174.909 176.600 -0.180 0.000 1.103 569 E CA -1.513 54.638 56.400 -0.416 0.000 0.959 569 E CB 0.456 29.982 29.700 -0.290 0.000 0.958 569 E HN 0.288 nan 8.360 nan 0.000 0.447 570 P HA -0.180 nan 4.420 nan 0.000 0.218 570 P C 0.791 178.034 177.300 -0.096 0.000 1.146 570 P CA 2.004 65.042 63.100 -0.104 0.000 0.813 570 P CB 0.228 31.881 31.700 -0.078 0.000 0.778 571 A N -0.658 122.114 122.820 -0.080 0.000 2.067 571 A HA 0.016 4.330 4.320 -0.010 0.000 0.217 571 A C 1.975 179.565 177.584 0.010 0.000 1.156 571 A CA 1.509 53.518 52.037 -0.046 0.000 0.683 571 A CB -1.144 17.823 19.000 -0.055 0.000 0.808 571 A HN 0.248 nan 8.150 nan 0.000 0.455 572 E N 0.275 120.484 120.200 0.015 0.000 2.403 572 E HA 0.158 4.502 4.350 -0.010 0.000 0.188 572 E C 1.419 178.194 176.600 0.292 0.000 1.056 572 E CA 0.226 56.687 56.400 0.102 0.000 0.892 572 E CB -0.655 29.068 29.700 0.037 0.000 1.049 572 E HN 0.742 nan 8.360 nan 0.000 0.465 573 R N -0.461 120.154 120.500 0.192 0.000 2.373 573 R HA 0.097 4.431 4.340 -0.010 0.000 0.221 573 R C 0.420 176.727 176.300 0.011 0.000 0.893 573 R CA 0.068 56.236 56.100 0.113 0.000 1.049 573 R CB 0.442 30.468 30.300 -0.457 0.000 1.119 573 R HN 0.146 nan 8.270 nan 0.000 0.535 574 D N 2.305 122.780 120.400 0.126 0.000 2.662 574 D HA -0.064 4.570 4.640 -0.010 0.000 0.228 574 D C -0.437 176.008 176.300 0.243 0.000 1.090 574 D CA 0.190 54.242 54.000 0.086 0.000 1.118 574 D CB -0.070 40.771 40.800 0.070 0.000 1.129 574 D HN 0.254 nan 8.370 nan 0.000 0.472 575 W N 0.000 121.361 121.300 0.102 0.000 2.388 575 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 575 W CA 0.000 57.428 57.345 0.138 0.000 1.226 575 W CB 0.000 29.522 29.460 0.103 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535