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 1mfd_1_H DATA FIRST_RESID 251 DATA SEQUENCE EVQVQQSGTV LARPGASVKM ScKASGYTFT NYWMHWIKQR PGQGLEWIGA DATA SEQUENCE IYPGNSATFY NHKFRAKTKL TAVTSTITAY MELSSLTNED SAVYYcTRGG DATA SEQUENCE HGYYGDYWGQ GASLTVSSAK TTPPSVYPLA PGSXXXXXXM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.529 176.600 -0.118 0.000 1.382 251 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 251 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 252 V N 2.616 122.366 119.914 -0.273 0.000 2.614 252 V HA 0.271 4.381 4.120 -0.017 0.000 0.291 252 V C -0.332 175.581 176.094 -0.303 0.000 1.049 252 V CA 0.330 62.423 62.300 -0.344 0.000 1.038 252 V CB 1.046 32.340 31.823 -0.883 0.000 0.980 252 V HN 0.349 nan 8.190 nan 0.000 0.481 253 Q N 4.048 123.789 119.800 -0.100 0.000 2.345 253 Q HA 0.640 4.970 4.340 -0.017 0.000 0.275 253 Q C -1.650 174.373 176.000 0.038 0.000 1.063 253 Q CA -0.788 54.992 55.803 -0.039 0.000 0.819 253 Q CB 2.685 31.409 28.738 -0.023 0.000 1.356 253 Q HN 0.392 nan 8.270 nan 0.000 0.418 254 V N 2.118 122.067 119.914 0.057 0.000 2.380 254 V HA 0.243 4.353 4.120 -0.017 0.000 0.286 254 V C -0.747 175.376 176.094 0.049 0.000 1.015 254 V CA -0.635 61.709 62.300 0.073 0.000 0.834 254 V CB 1.466 33.346 31.823 0.095 0.000 1.009 254 V HN 0.665 nan 8.190 nan 0.000 0.428 255 Q N 3.844 123.654 119.800 0.017 0.000 2.278 255 Q HA 0.554 4.884 4.340 -0.017 0.000 0.257 255 Q C -0.528 175.480 176.000 0.014 0.000 0.928 255 Q CA -0.192 55.619 55.803 0.014 0.000 0.932 255 Q CB 1.853 30.585 28.738 -0.010 0.000 1.221 255 Q HN 0.646 nan 8.270 nan 0.000 0.434 256 Q N 0.725 120.547 119.800 0.036 0.000 2.297 256 Q HA 0.460 4.790 4.340 -0.017 0.000 0.268 256 Q C -0.407 175.626 176.000 0.056 0.000 1.045 256 Q CA -0.726 55.107 55.803 0.051 0.000 0.861 256 Q CB 2.041 30.822 28.738 0.073 0.000 1.344 256 Q HN 0.780 nan 8.270 nan 0.000 0.452 257 S N -0.171 115.575 115.700 0.076 0.000 2.596 257 S HA 0.412 4.872 4.470 -0.017 0.000 0.260 257 S C 0.567 175.208 174.600 0.068 0.000 1.336 257 S CA -0.466 57.777 58.200 0.071 0.000 0.993 257 S CB 0.557 63.810 63.200 0.088 0.000 0.923 257 S HN 0.722 nan 8.310 nan 0.000 0.567 258 G N -0.092 108.741 108.800 0.056 0.000 2.516 258 G HA2 0.444 4.394 3.960 -0.017 0.000 0.276 258 G HA3 0.444 4.394 3.960 -0.017 0.000 0.276 258 G C -0.272 174.661 174.900 0.055 0.000 1.390 258 G CA -0.727 44.402 45.100 0.048 0.000 1.050 258 G HN 0.764 nan 8.290 nan 0.000 0.519 259 T N -0.378 114.203 114.554 0.045 0.000 2.930 259 T HA 0.399 4.739 4.350 -0.017 0.000 0.306 259 T C -0.038 174.694 174.700 0.053 0.000 1.045 259 T CA 0.077 62.207 62.100 0.050 0.000 1.134 259 T CB 1.164 70.052 68.868 0.032 0.000 0.961 259 T HN 0.303 nan 8.240 nan 0.000 0.545 260 V N 3.989 123.944 119.914 0.068 0.000 2.789 260 V HA 0.521 4.631 4.120 -0.017 0.000 0.311 260 V C -0.494 175.652 176.094 0.085 0.000 1.073 260 V CA -0.946 61.394 62.300 0.067 0.000 0.921 260 V CB 2.159 34.017 31.823 0.059 0.000 1.009 260 V HN 0.694 nan 8.190 nan 0.000 0.426 261 L N 3.745 125.019 121.223 0.086 0.000 2.356 261 L HA 0.931 5.261 4.340 -0.017 0.000 0.277 261 L C -0.346 176.593 176.870 0.115 0.000 0.996 261 L CA -0.250 54.665 54.840 0.125 0.000 0.822 261 L CB 1.560 43.694 42.059 0.125 0.000 1.256 261 L HN 0.897 nan 8.230 nan 0.000 0.413 262 A N 5.684 128.578 122.820 0.123 0.000 2.515 262 A HA 0.812 5.122 4.320 -0.017 0.000 0.296 262 A C -1.140 176.496 177.584 0.086 0.000 1.094 262 A CA -0.825 51.265 52.037 0.088 0.000 0.718 262 A CB 1.976 21.014 19.000 0.063 0.000 1.307 262 A HN 0.703 nan 8.150 nan 0.000 0.408 263 R N 0.378 120.912 120.500 0.057 0.000 2.536 263 R HA 0.484 4.814 4.340 -0.017 0.000 0.279 263 R C -2.749 173.566 176.300 0.025 0.000 1.001 263 R CA -2.001 54.121 56.100 0.036 0.000 1.027 263 R CB 0.406 30.720 30.300 0.023 0.000 1.096 263 R HN 0.407 nan 8.270 nan 0.000 0.502 264 P HA -0.041 nan 4.420 nan 0.000 0.262 264 P C 0.713 178.017 177.300 0.007 0.000 1.182 264 P CA 1.159 64.266 63.100 0.010 0.000 0.761 264 P CB 0.381 32.081 31.700 -0.001 0.000 0.795 265 G N 1.368 110.172 108.800 0.007 0.000 2.254 265 G HA2 -0.177 3.773 3.960 -0.017 0.000 0.225 265 G HA3 -0.177 3.773 3.960 -0.017 0.000 0.225 265 G C 0.570 175.471 174.900 0.002 0.000 1.003 265 G CA 0.098 45.199 45.100 0.002 0.000 0.622 265 G HN 0.836 nan 8.290 nan 0.000 0.507 266 A N -0.239 122.585 122.820 0.006 0.000 2.256 266 A HA 0.825 5.135 4.320 -0.017 0.000 0.276 266 A C 0.761 178.343 177.584 -0.003 0.000 1.259 266 A CA 1.172 53.211 52.037 0.003 0.000 0.813 266 A CB 0.710 19.716 19.000 0.011 0.000 1.200 266 A HN 1.719 nan 8.150 nan 0.000 0.506 267 S N -2.157 113.537 115.700 -0.009 0.000 2.549 267 S HA 0.649 5.109 4.470 -0.017 0.000 0.280 267 S C -0.959 173.626 174.600 -0.025 0.000 1.109 267 S CA 0.058 58.245 58.200 -0.022 0.000 0.905 267 S CB 1.224 64.409 63.200 -0.026 0.000 1.081 267 S HN 1.876 nan 8.310 nan 0.000 0.477 268 V N 1.314 121.202 119.914 -0.043 0.000 3.078 268 V HA 0.817 4.927 4.120 -0.017 0.000 0.311 268 V C -1.061 174.995 176.094 -0.063 0.000 1.138 268 V CA -1.055 61.220 62.300 -0.041 0.000 1.007 268 V CB 1.704 33.503 31.823 -0.040 0.000 1.045 268 V HN 0.902 nan 8.190 nan 0.000 0.432 269 K N 2.460 122.838 120.400 -0.035 0.000 2.345 269 K HA 0.836 5.146 4.320 -0.017 0.000 0.255 269 K C -0.977 175.641 176.600 0.031 0.000 0.934 269 K CA -0.581 55.696 56.287 -0.017 0.000 0.801 269 K CB 1.958 34.459 32.500 0.002 0.000 1.137 269 K HN 0.915 nan 8.250 nan 0.000 0.424 270 M N 1.871 121.484 119.600 0.021 0.000 2.662 270 M HA 0.468 4.938 4.480 -0.017 0.000 0.310 270 M C -0.851 175.571 176.300 0.204 0.000 1.204 270 M CA -0.936 54.417 55.300 0.088 0.000 0.891 270 M CB 2.335 34.958 32.600 0.039 0.000 1.732 270 M HN 0.799 nan 8.290 nan 0.000 0.467 271 S N 0.054 115.901 115.700 0.245 0.000 2.588 271 S HA 0.793 5.253 4.470 -0.017 0.000 0.275 271 S C -1.427 173.251 174.600 0.130 0.000 1.130 271 S CA -0.803 57.469 58.200 0.121 0.000 0.855 271 S CB 1.942 65.073 63.200 -0.116 0.000 1.116 271 S HN 0.824 nan 8.310 nan 0.000 0.472 272 c N 2.035 120.644 118.600 0.015 0.000 2.446 272 c HA 0.697 5.257 4.570 -0.017 0.000 0.329 272 c C -0.545 173.498 174.090 -0.078 0.000 1.166 272 c CA -0.721 55.581 56.329 -0.045 0.000 1.341 272 c CB 1.428 43.838 42.510 -0.166 0.000 1.970 272 c HN 0.852 nan 8.230 nan 0.000 0.452 273 K N 2.187 122.533 120.400 -0.090 0.000 2.185 273 K HA 0.724 5.034 4.320 -0.017 0.000 0.269 273 K C -0.084 176.437 176.600 -0.132 0.000 0.987 273 K CA 0.052 56.243 56.287 -0.160 0.000 0.865 273 K CB 1.810 34.227 32.500 -0.139 0.000 1.090 273 K HN 0.879 nan 8.250 nan 0.000 0.450 274 A N 2.111 124.789 122.820 -0.237 0.000 2.316 274 A HA 0.502 4.812 4.320 -0.017 0.000 0.284 274 A C -0.376 177.053 177.584 -0.257 0.000 1.115 274 A CA -0.237 51.684 52.037 -0.194 0.000 0.812 274 A CB 0.799 19.576 19.000 -0.372 0.000 1.064 274 A HN 0.568 nan 8.150 nan 0.000 0.489 275 S N -0.486 115.129 115.700 -0.142 0.000 2.546 275 S HA 0.586 5.045 4.470 -0.017 0.000 0.272 275 S C 0.346 174.931 174.600 -0.024 0.000 1.140 275 S CA 0.577 58.705 58.200 -0.121 0.000 0.920 275 S CB 1.167 64.323 63.200 -0.073 0.000 1.083 275 S HN 2.548 nan 8.310 nan 0.000 0.476 276 G N 2.204 110.984 108.800 -0.032 0.000 2.157 276 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.239 276 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.239 276 G C -0.399 174.607 174.900 0.177 0.000 0.982 276 G CA 0.894 46.023 45.100 0.049 0.000 0.650 276 G HN 1.737 nan 8.290 nan 0.000 0.527 277 Y N -3.107 117.185 120.300 -0.013 0.000 2.713 277 Y HA 0.676 5.216 4.550 -0.017 0.000 0.335 277 Y C -0.096 175.884 175.900 0.134 0.000 1.222 277 Y CA -0.997 57.139 58.100 0.060 0.000 1.061 277 Y CB 0.203 38.666 38.460 0.005 0.000 1.314 277 Y HN 0.143 nan 8.280 nan 0.000 0.453 278 T N 3.549 118.315 114.554 0.353 0.000 2.987 278 T HA 0.079 4.419 4.350 -0.017 0.000 0.288 278 T C 0.646 175.561 174.700 0.359 0.000 0.981 278 T CA -0.049 62.199 62.100 0.247 0.000 1.031 278 T CB -0.556 68.444 68.868 0.220 0.000 0.976 278 T HN 0.612 nan 8.240 nan 0.000 0.612 279 F N 3.841 123.729 119.950 -0.103 0.000 2.111 279 F HA -0.258 4.259 4.527 -0.016 0.000 0.300 279 F C 2.507 178.295 175.800 -0.021 0.000 1.088 279 F CA 2.270 60.213 58.000 -0.095 0.000 1.243 279 F CB -0.697 38.171 39.000 -0.220 0.000 0.996 279 F HN 0.559 nan 8.300 nan 0.000 0.483 280 T N -3.080 111.462 114.554 -0.021 0.000 3.163 280 T HA -0.044 4.296 4.350 -0.017 0.000 0.260 280 T C 1.183 175.657 174.700 -0.376 0.000 1.156 280 T CA 1.159 63.090 62.100 -0.282 0.000 1.072 280 T CB -0.810 67.978 68.868 -0.133 0.000 0.937 280 T HN 0.453 nan 8.240 nan 0.000 0.528 281 N N -0.619 117.979 118.700 -0.170 0.000 2.184 281 N HA 0.243 4.973 4.740 -0.017 0.000 0.206 281 N C -1.079 174.268 175.510 -0.272 0.000 1.151 281 N CA -0.278 52.650 53.050 -0.204 0.000 0.878 281 N CB 0.559 38.912 38.487 -0.223 0.000 1.014 281 N HN 0.349 nan 8.380 nan 0.000 0.512 282 Y N -0.970 119.336 120.300 0.010 0.000 2.536 282 Y HA 0.384 4.925 4.550 -0.016 0.000 0.347 282 Y C -0.724 175.206 175.900 0.050 0.000 1.000 282 Y CA -1.258 56.943 58.100 0.169 0.000 1.051 282 Y CB 0.789 39.381 38.460 0.221 0.000 1.259 282 Y HN -0.070 nan 8.280 nan 0.000 0.468 283 W N 2.600 124.116 121.300 0.361 0.000 2.237 283 W HA 0.545 5.194 4.660 -0.017 0.000 0.335 283 W C -0.262 176.334 176.519 0.128 0.000 1.230 283 W CA -0.490 56.989 57.345 0.224 0.000 1.253 283 W CB 0.734 30.295 29.460 0.168 0.000 1.129 283 W HN 0.249 nan 8.180 nan 0.000 0.590 284 M N 3.391 123.144 119.600 0.254 0.000 2.134 284 M HA 0.321 4.791 4.480 -0.017 0.000 0.310 284 M C -1.055 175.287 176.300 0.070 0.000 0.966 284 M CA -0.178 55.188 55.300 0.112 0.000 0.922 284 M CB 0.607 33.215 32.600 0.013 0.000 1.537 284 M HN 0.384 nan 8.290 nan 0.000 0.424 285 H N 2.590 121.657 119.070 -0.005 0.000 2.567 285 H HA 0.437 4.983 4.556 -0.017 0.000 0.345 285 H C -1.510 173.697 175.328 -0.202 0.000 1.169 285 H CA -0.274 55.810 56.048 0.060 0.000 1.227 285 H CB 1.324 31.215 29.762 0.216 0.000 1.607 285 H HN 0.702 nan 8.280 nan 0.000 0.534 286 W N 1.815 123.127 121.300 0.019 0.000 2.656 286 W HA 0.415 5.065 4.660 -0.018 0.000 0.327 286 W C -0.741 175.748 176.519 -0.049 0.000 1.041 286 W CA -0.403 56.931 57.345 -0.018 0.000 1.229 286 W CB 1.299 30.709 29.460 -0.083 0.000 1.397 286 W HN 0.222 nan 8.180 nan 0.000 0.479 287 I N 2.980 123.708 120.570 0.264 0.000 2.545 287 I HA 0.332 4.492 4.170 -0.017 0.000 0.292 287 I C -0.368 175.888 176.117 0.233 0.000 1.040 287 I CA -1.494 59.931 61.300 0.208 0.000 1.068 287 I CB 1.820 39.955 38.000 0.226 0.000 1.251 287 I HN 0.380 nan 8.210 nan 0.000 0.424 288 K N 5.461 125.900 120.400 0.064 0.000 2.206 288 K HA 0.406 4.716 4.320 -0.017 0.000 0.264 288 K C -0.785 175.810 176.600 -0.008 0.000 0.967 288 K CA -0.471 55.716 56.287 -0.167 0.000 0.844 288 K CB 1.693 34.100 32.500 -0.154 0.000 1.099 288 K HN 0.696 nan 8.250 nan 0.000 0.441 289 Q N 4.927 124.713 119.800 -0.022 0.000 2.327 289 Q HA 0.256 4.586 4.340 -0.017 0.000 0.270 289 Q C -1.169 174.841 176.000 0.018 0.000 1.022 289 Q CA -0.788 55.074 55.803 0.097 0.000 0.773 289 Q CB 1.212 30.120 28.738 0.283 0.000 1.251 289 Q HN 0.534 nan 8.270 nan 0.000 0.457 290 R N 5.454 125.980 120.500 0.044 0.000 2.207 290 R HA 0.229 4.559 4.340 -0.017 0.000 0.334 290 R C -1.713 174.625 176.300 0.064 0.000 1.013 290 R CA -1.455 54.673 56.100 0.047 0.000 0.858 290 R CB 1.162 31.501 30.300 0.065 0.000 1.094 290 R HN 0.655 nan 8.270 nan 0.000 0.457 291 P HA -0.298 nan 4.420 nan 0.000 0.231 291 P C 0.318 177.657 177.300 0.064 0.000 0.762 291 P CA 1.991 65.134 63.100 0.072 0.000 1.123 291 P CB -0.060 31.689 31.700 0.081 0.000 0.642 292 G N -2.125 106.711 108.800 0.059 0.000 3.025 292 G HA2 0.526 4.476 3.960 -0.017 0.000 0.305 292 G HA3 0.526 4.476 3.960 -0.017 0.000 0.305 292 G C 0.045 174.976 174.900 0.052 0.000 1.568 292 G CA 0.634 45.765 45.100 0.052 0.000 0.916 292 G HN 0.583 nan 8.290 nan 0.000 0.502 293 Q N -0.168 119.667 119.800 0.058 0.000 1.842 293 Q HA 0.619 4.948 4.340 -0.017 0.000 0.180 293 Q C 1.333 177.375 176.000 0.069 0.000 0.751 293 Q CA 1.247 57.088 55.803 0.063 0.000 0.861 293 Q CB 0.026 nan 28.738 nan 0.000 1.223 293 Q HN 2.603 nan 8.270 nan 0.000 0.401 294 G N -0.246 108.594 108.800 0.067 0.000 2.681 294 G HA2 -0.044 3.906 3.960 -0.017 0.000 0.220 294 G HA3 -0.044 3.906 3.960 -0.017 0.000 0.220 294 G C -0.301 174.653 174.900 0.090 0.000 1.353 294 G CA -0.293 44.849 45.100 0.069 0.000 0.872 294 G HN 0.912 nan 8.290 nan 0.000 0.557 295 L N 0.396 121.677 121.223 0.096 0.000 2.334 295 L HA 0.714 5.044 4.340 -0.017 0.000 0.275 295 L C 0.455 177.399 176.870 0.124 0.000 1.036 295 L CA -0.577 54.337 54.840 0.123 0.000 0.807 295 L CB 1.682 43.823 42.059 0.136 0.000 1.231 295 L HN 0.673 nan 8.230 nan 0.000 0.438 296 E N 1.109 121.392 120.200 0.137 0.000 2.272 296 E HA 0.171 4.511 4.350 -0.017 0.000 0.269 296 E C -1.787 174.897 176.600 0.141 0.000 0.877 296 E CA -0.731 55.772 56.400 0.172 0.000 0.755 296 E CB 2.612 32.464 29.700 0.254 0.000 1.192 296 E HN 0.423 nan 8.360 nan 0.000 0.422 297 W N 5.108 126.375 121.300 -0.056 0.000 2.322 297 W HA 0.304 4.954 4.660 -0.017 0.000 0.307 297 W C -0.125 176.308 176.519 -0.144 0.000 1.220 297 W CA -0.152 57.126 57.345 -0.112 0.000 1.210 297 W CB 0.416 29.791 29.460 -0.142 0.000 1.223 297 W HN 0.641 nan 8.180 nan 0.000 0.511 298 I N 4.435 124.600 120.570 -0.676 0.000 2.385 298 I HA 0.290 4.450 4.170 -0.017 0.000 0.244 298 I C 1.447 176.964 176.117 -1.000 0.000 1.089 298 I CA 1.187 61.975 61.300 -0.853 0.000 1.410 298 I CB -0.394 37.228 38.000 -0.631 0.000 1.117 298 I HN 0.597 nan 8.210 nan 0.000 0.429 299 G N -0.319 107.678 108.800 -1.338 0.000 2.320 299 G HA2 0.628 4.578 3.960 -0.017 0.000 0.296 299 G HA3 0.628 4.578 3.960 -0.017 0.000 0.296 299 G C -2.119 172.422 174.900 -0.599 0.000 1.306 299 G CA 0.066 44.396 45.100 -1.283 0.000 0.836 299 G HN 0.316 nan 8.290 nan 0.000 0.517 300 A N -0.831 121.837 122.820 -0.254 0.000 2.539 300 A HA 0.857 5.167 4.320 -0.017 0.000 0.296 300 A C -1.401 176.299 177.584 0.194 0.000 1.073 300 A CA -0.488 51.522 52.037 -0.044 0.000 0.700 300 A CB 1.749 20.565 19.000 -0.307 0.000 1.296 300 A HN 1.701 nan 8.150 nan 0.000 0.405 301 I N 0.393 121.124 120.570 0.268 0.000 2.608 301 I HA 0.560 4.720 4.170 -0.017 0.000 0.295 301 I C -1.772 174.410 176.117 0.108 0.000 1.049 301 I CA -0.838 60.591 61.300 0.215 0.000 1.063 301 I CB 1.780 39.842 38.000 0.103 0.000 1.248 301 I HN 0.714 nan 8.210 nan 0.000 0.424 302 Y N 9.608 129.663 120.300 -0.409 0.000 2.593 302 Y HA 0.472 5.012 4.550 -0.017 0.000 0.331 302 Y C -2.190 173.427 175.900 -0.472 0.000 0.986 302 Y CA -2.454 55.142 58.100 -0.839 0.000 1.262 302 Y CB 0.834 38.391 38.460 -1.506 0.000 1.098 302 Y HN 0.454 nan 8.280 nan 0.000 0.506 303 P HA -0.193 nan 4.420 nan 0.000 0.214 303 P C 1.685 178.721 177.300 -0.440 0.000 1.163 303 P CA 2.636 65.422 63.100 -0.524 0.000 0.889 303 P CB 0.183 31.390 31.700 -0.823 0.000 0.790 304 G N 0.077 108.475 108.800 -0.670 0.000 2.597 304 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.222 304 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.222 304 G C 1.010 175.803 174.900 -0.178 0.000 1.135 304 G CA 1.578 46.426 45.100 -0.420 0.000 0.759 304 G HN 0.552 nan 8.290 nan 0.000 0.595 305 N N -2.584 116.055 118.700 -0.103 0.000 2.184 305 N HA 0.155 4.885 4.740 -0.017 0.000 0.234 305 N C 0.366 175.872 175.510 -0.005 0.000 1.282 305 N CA 0.488 53.538 53.050 0.000 0.000 0.877 305 N CB 0.664 39.195 38.487 0.074 0.000 1.184 305 N HN -0.011 nan 8.380 nan 0.000 0.510 306 S N -0.071 115.598 115.700 -0.052 0.000 3.521 306 S HA -0.217 4.243 4.470 -0.017 0.000 0.362 306 S C 0.479 175.087 174.600 0.013 0.000 1.044 306 S CA 0.573 58.757 58.200 -0.025 0.000 1.091 306 S CB -1.655 61.544 63.200 -0.001 0.000 0.908 306 S HN 0.774 nan 8.310 nan 0.000 0.473 307 A N 1.195 124.024 122.820 0.014 0.000 2.351 307 A HA 0.682 4.992 4.320 -0.017 0.000 0.257 307 A C 0.741 178.400 177.584 0.124 0.000 1.087 307 A CA 0.438 52.503 52.037 0.047 0.000 0.798 307 A CB 0.511 19.552 19.000 0.068 0.000 1.033 307 A HN 0.897 nan 8.150 nan 0.000 0.488 308 T N -1.730 112.886 114.554 0.103 0.000 2.896 308 T HA 0.749 5.089 4.350 -0.017 0.000 0.297 308 T C -0.899 173.791 174.700 -0.016 0.000 1.108 308 T CA -0.497 61.684 62.100 0.136 0.000 1.004 308 T CB 1.080 69.987 68.868 0.064 0.000 1.159 308 T HN 0.359 nan 8.240 nan 0.000 0.499 309 F N 0.390 120.392 119.950 0.087 0.000 2.565 309 F HA 0.719 5.236 4.527 -0.017 0.000 0.313 309 F C -1.046 174.689 175.800 -0.109 0.000 1.091 309 F CA -0.861 57.227 58.000 0.147 0.000 0.915 309 F CB 2.121 41.280 39.000 0.266 0.000 1.208 309 F HN 0.608 nan 8.300 nan 0.000 0.453 310 Y N 0.876 121.284 120.300 0.180 0.000 2.545 310 Y HA 0.316 4.856 4.550 -0.017 0.000 0.348 310 Y C -0.091 175.827 175.900 0.030 0.000 1.002 310 Y CA -1.235 56.851 58.100 -0.024 0.000 1.039 310 Y CB 1.576 40.062 38.460 0.044 0.000 1.271 310 Y HN 0.464 nan 8.280 nan 0.000 0.467 311 N N 1.114 119.874 118.700 0.101 0.000 2.520 311 N HA 0.026 4.755 4.740 -0.017 0.000 0.273 311 N C 0.669 176.348 175.510 0.282 0.000 1.155 311 N CA 0.458 53.667 53.050 0.265 0.000 0.967 311 N CB 0.467 39.198 38.487 0.407 0.000 1.092 311 N HN 0.827 nan 8.380 nan 0.000 0.457 312 H N 2.034 121.261 119.070 0.261 0.000 2.387 312 H HA -0.138 4.408 4.556 -0.017 0.000 0.299 312 H C 1.552 176.927 175.328 0.078 0.000 1.099 312 H CA 1.545 57.683 56.048 0.151 0.000 1.315 312 H CB 0.411 30.241 29.762 0.112 0.000 1.380 312 H HN 0.597 nan 8.280 nan 0.000 0.513 313 K N 0.605 121.101 120.400 0.161 0.000 2.280 313 K HA -0.135 4.175 4.320 -0.017 0.000 0.202 313 K C 0.373 176.793 176.600 -0.300 0.000 1.047 313 K CA 1.234 57.463 56.287 -0.096 0.000 0.942 313 K CB 0.112 32.518 32.500 -0.157 0.000 0.739 313 K HN 0.239 nan 8.250 nan 0.000 0.457 314 F N -0.432 119.581 119.950 0.104 0.000 2.661 314 F HA 0.306 4.823 4.527 -0.017 0.000 0.306 314 F C 1.868 177.707 175.800 0.065 0.000 1.094 314 F CA -0.483 57.567 58.000 0.084 0.000 1.254 314 F CB 0.363 39.414 39.000 0.086 0.000 1.040 314 F HN -0.122 nan 8.300 nan 0.000 0.562 315 R N 0.686 121.274 120.500 0.146 0.000 2.115 315 R HA -0.051 4.279 4.340 -0.017 0.000 0.230 315 R C 2.115 178.352 176.300 -0.105 0.000 1.111 315 R CA 1.202 57.267 56.100 -0.057 0.000 0.976 315 R CB -0.115 30.166 30.300 -0.032 0.000 0.870 315 R HN 0.231 nan 8.270 nan 0.000 0.445 316 A N -0.267 122.528 122.820 -0.043 0.000 2.208 316 A HA -0.034 4.276 4.320 -0.017 0.000 0.209 316 A C 1.775 179.344 177.584 -0.024 0.000 1.161 316 A CA 0.811 52.818 52.037 -0.049 0.000 0.782 316 A CB 0.089 19.063 19.000 -0.043 0.000 0.816 316 A HN 0.140 nan 8.150 nan 0.000 0.477 317 K N -0.186 120.229 120.400 0.024 0.000 2.367 317 K HA 0.068 4.378 4.320 -0.017 0.000 0.198 317 K C 0.552 177.187 176.600 0.058 0.000 1.132 317 K CA 1.362 57.684 56.287 0.059 0.000 0.941 317 K CB 0.283 32.861 32.500 0.130 0.000 1.052 317 K HN 0.344 nan 8.250 nan 0.000 0.507 318 T N -1.305 113.306 114.554 0.094 0.000 2.888 318 T HA 0.546 4.886 4.350 -0.017 0.000 0.284 318 T C -0.905 173.865 174.700 0.116 0.000 1.017 318 T CA -0.855 61.296 62.100 0.085 0.000 1.022 318 T CB 1.921 70.870 68.868 0.134 0.000 1.013 318 T HN 0.027 nan 8.240 nan 0.000 0.465 319 K N 2.165 122.600 120.400 0.057 0.000 2.541 319 K HA 0.521 4.831 4.320 -0.017 0.000 0.250 319 K C -1.775 174.848 176.600 0.037 0.000 0.950 319 K CA -0.843 55.504 56.287 0.101 0.000 0.805 319 K CB 1.245 33.754 32.500 0.015 0.000 1.166 319 K HN 0.392 nan 8.250 nan 0.000 0.430 320 L N 2.984 124.272 121.223 0.108 0.000 2.317 320 L HA 0.553 4.883 4.340 -0.017 0.000 0.281 320 L C 0.205 177.134 176.870 0.099 0.000 1.024 320 L CA -0.131 54.706 54.840 -0.005 0.000 0.810 320 L CB 1.541 43.541 42.059 -0.098 0.000 1.240 320 L HN 0.860 nan 8.230 nan 0.000 0.427 321 T N -0.304 114.344 114.554 0.157 0.000 2.787 321 T HA 0.991 5.330 4.350 -0.017 0.000 0.297 321 T C -0.972 173.905 174.700 0.296 0.000 1.221 321 T CA -0.721 61.496 62.100 0.195 0.000 1.006 321 T CB 2.085 71.051 68.868 0.164 0.000 1.328 321 T HN 0.803 nan 8.240 nan 0.000 0.509 322 A N 0.360 123.347 122.820 0.279 0.000 2.547 322 A HA 0.704 5.014 4.320 -0.017 0.000 0.297 322 A C -1.416 176.358 177.584 0.317 0.000 1.056 322 A CA -0.796 51.437 52.037 0.327 0.000 0.688 322 A CB 1.807 20.921 19.000 0.190 0.000 1.282 322 A HN 1.052 nan 8.150 nan 0.000 0.400 323 V N 2.649 122.775 119.914 0.353 0.000 2.304 323 V HA 0.256 4.366 4.120 -0.017 0.000 0.278 323 V C 1.123 177.339 176.094 0.204 0.000 1.018 323 V CA 0.147 62.592 62.300 0.241 0.000 0.814 323 V CB 0.565 32.528 31.823 0.234 0.000 1.021 323 V HN 1.042 nan 8.190 nan 0.000 0.440 324 T N 2.396 117.079 114.554 0.215 0.000 2.759 324 T HA -0.180 4.160 4.350 -0.017 0.000 0.269 324 T C 1.968 176.689 174.700 0.036 0.000 1.042 324 T CA 2.210 64.432 62.100 0.203 0.000 1.140 324 T CB -0.022 68.936 68.868 0.150 0.000 0.864 324 T HN 0.791 nan 8.240 nan 0.000 0.455 325 S N 0.995 116.706 115.700 0.018 0.000 2.447 325 S HA -0.071 4.389 4.470 -0.017 0.000 0.233 325 S C 1.852 176.412 174.600 -0.067 0.000 1.006 325 S CA 0.985 59.172 58.200 -0.021 0.000 0.957 325 S CB -0.429 62.768 63.200 -0.004 0.000 0.773 325 S HN 0.479 nan 8.310 nan 0.000 0.507 326 T N 2.525 117.031 114.554 -0.080 0.000 3.054 326 T HA 0.349 4.689 4.350 -0.017 0.000 0.255 326 T C 0.730 175.261 174.700 -0.282 0.000 1.035 326 T CA 0.030 62.060 62.100 -0.116 0.000 0.941 326 T CB -0.690 68.168 68.868 -0.018 0.000 1.026 326 T HN 0.691 nan 8.240 nan 0.000 0.533 327 I N 1.181 121.456 120.570 -0.492 0.000 5.115 327 I HA -0.210 3.950 4.170 -0.017 0.000 0.126 327 I C -1.212 174.246 176.117 -1.098 0.000 1.316 327 I CA 0.141 60.695 61.300 -1.244 0.000 2.641 327 I CB -2.620 34.750 38.000 -1.049 0.000 2.272 327 I HN 0.031 nan 8.210 nan 0.000 0.321 328 T N 2.244 116.473 114.554 -0.542 0.000 2.848 328 T HA 0.838 5.178 4.350 -0.017 0.000 0.285 328 T C 0.160 174.851 174.700 -0.014 0.000 0.995 328 T CA 0.074 62.007 62.100 -0.278 0.000 0.970 328 T CB 1.899 70.586 68.868 -0.302 0.000 0.976 328 T HN 0.657 nan 8.240 nan 0.000 0.441 329 A N 2.745 125.589 122.820 0.041 0.000 2.325 329 A HA 0.876 5.186 4.320 -0.017 0.000 0.333 329 A C -1.508 176.049 177.584 -0.045 0.000 1.155 329 A CA -0.652 51.498 52.037 0.188 0.000 0.814 329 A CB 0.676 19.897 19.000 0.367 0.000 1.206 329 A HN 0.801 nan 8.150 nan 0.000 0.482 330 Y N -0.200 120.297 120.300 0.329 0.000 2.576 330 Y HA 0.695 5.235 4.550 -0.017 0.000 0.346 330 Y C -0.054 175.740 175.900 -0.176 0.000 1.018 330 Y CA -0.723 57.456 58.100 0.131 0.000 1.050 330 Y CB 2.378 40.858 38.460 0.035 0.000 1.280 330 Y HN 0.709 nan 8.280 nan 0.000 0.474 331 M N 2.297 121.687 119.600 -0.349 0.000 2.267 331 M HA 0.404 4.874 4.480 -0.017 0.000 0.289 331 M C -1.766 174.327 176.300 -0.345 0.000 1.043 331 M CA -0.407 54.495 55.300 -0.664 0.000 0.928 331 M CB 1.967 33.636 32.600 -1.551 0.000 1.613 331 M HN 0.870 nan 8.290 nan 0.000 0.450 332 E N 4.909 124.979 120.200 -0.216 0.000 2.166 332 E HA 0.587 4.927 4.350 -0.017 0.000 0.275 332 E C -1.920 174.594 176.600 -0.145 0.000 0.941 332 E CA -0.601 55.712 56.400 -0.144 0.000 0.784 332 E CB 1.549 31.196 29.700 -0.088 0.000 1.115 332 E HN 0.757 nan 8.360 nan 0.000 0.399 333 L N 3.490 124.631 121.223 -0.137 0.000 2.322 333 L HA 0.434 4.763 4.340 -0.017 0.000 0.281 333 L C -0.214 176.624 176.870 -0.054 0.000 1.014 333 L CA -0.638 54.143 54.840 -0.097 0.000 0.815 333 L CB 1.861 43.840 42.059 -0.133 0.000 1.247 333 L HN 0.593 nan 8.230 nan 0.000 0.421 334 S N 0.163 115.847 115.700 -0.027 0.000 2.664 334 S HA 0.493 4.953 4.470 -0.017 0.000 0.304 334 S C 0.235 174.831 174.600 -0.006 0.000 1.099 334 S CA -0.746 57.442 58.200 -0.020 0.000 1.003 334 S CB 1.689 64.875 63.200 -0.024 0.000 1.092 334 S HN 0.566 nan 8.310 nan 0.000 0.525 335 S N 0.271 115.968 115.700 -0.005 0.000 3.550 335 S HA -0.122 4.338 4.470 -0.017 0.000 0.372 335 S C 0.137 174.743 174.600 0.011 0.000 0.966 335 S CA 0.105 58.305 58.200 -0.000 0.000 1.229 335 S CB -1.849 61.349 63.200 -0.005 0.000 0.917 335 S HN 0.606 nan 8.310 nan 0.000 0.496 336 L N 1.748 122.981 121.223 0.016 0.000 2.499 336 L HA 0.174 4.504 4.340 -0.017 0.000 0.273 336 L C 1.333 178.223 176.870 0.033 0.000 1.195 336 L CA 0.335 55.194 54.840 0.032 0.000 0.882 336 L CB 0.170 42.250 42.059 0.035 0.000 1.133 336 L HN 0.509 nan 8.230 nan 0.000 0.483 337 T N -1.402 113.179 114.554 0.045 0.000 2.919 337 T HA 0.281 4.621 4.350 -0.017 0.000 0.282 337 T C 0.790 175.523 174.700 0.055 0.000 1.020 337 T CA -0.804 61.319 62.100 0.038 0.000 0.994 337 T CB 0.988 69.875 68.868 0.031 0.000 1.180 337 T HN 0.494 nan 8.240 nan 0.000 0.566 338 N N 0.232 118.958 118.700 0.044 0.000 2.309 338 N HA -0.036 4.694 4.740 -0.017 0.000 0.182 338 N C 1.341 176.896 175.510 0.075 0.000 1.018 338 N CA 0.731 53.812 53.050 0.053 0.000 0.876 338 N CB -0.243 38.260 38.487 0.027 0.000 0.972 338 N HN 0.630 nan 8.380 nan 0.000 0.434 339 E N 0.398 120.641 120.200 0.072 0.000 2.418 339 E HA -0.069 4.271 4.350 -0.017 0.000 0.197 339 E C 0.526 177.209 176.600 0.137 0.000 1.026 339 E CA 0.645 57.097 56.400 0.087 0.000 0.862 339 E CB 0.016 29.754 29.700 0.063 0.000 0.799 339 E HN 0.365 nan 8.360 nan 0.000 0.518 340 D N -0.190 120.306 120.400 0.158 0.000 2.349 340 D HA 0.038 4.668 4.640 -0.017 0.000 0.215 340 D C -0.153 176.314 176.300 0.277 0.000 1.016 340 D CA 0.234 54.382 54.000 0.246 0.000 0.870 340 D CB 0.161 41.084 40.800 0.205 0.000 0.917 340 D HN -0.054 nan 8.370 nan 0.000 0.524 341 S N 0.711 116.528 115.700 0.195 0.000 2.516 341 S HA 0.484 4.944 4.470 -0.017 0.000 0.282 341 S C 0.332 175.022 174.600 0.150 0.000 1.286 341 S CA -0.321 57.995 58.200 0.192 0.000 1.066 341 S CB 1.263 64.556 63.200 0.154 0.000 0.884 341 S HN 0.356 nan 8.310 nan 0.000 0.491 342 A N 2.925 125.822 122.820 0.129 0.000 2.490 342 A HA 0.586 4.896 4.320 -0.017 0.000 0.292 342 A C -1.448 176.072 177.584 -0.108 0.000 1.047 342 A CA -0.750 51.252 52.037 -0.059 0.000 0.632 342 A CB 0.505 19.324 19.000 -0.301 0.000 1.323 342 A HN 0.542 nan 8.150 nan 0.000 0.448 343 V N 0.789 120.578 119.914 -0.208 0.000 2.427 343 V HA 0.545 4.655 4.120 -0.017 0.000 0.286 343 V C -1.151 174.666 176.094 -0.462 0.000 1.034 343 V CA -0.175 61.995 62.300 -0.216 0.000 0.893 343 V CB 0.949 32.661 31.823 -0.185 0.000 0.982 343 V HN 0.677 nan 8.190 nan 0.000 0.452 344 Y N 3.674 123.875 120.300 -0.164 0.000 2.377 344 Y HA 0.650 5.189 4.550 -0.018 0.000 0.339 344 Y C -0.472 175.320 175.900 -0.181 0.000 1.011 344 Y CA -0.618 57.465 58.100 -0.029 0.000 1.093 344 Y CB 1.578 40.119 38.460 0.134 0.000 1.201 344 Y HN 0.527 nan 8.280 nan 0.000 0.455 345 Y N 1.455 121.937 120.300 0.303 0.000 2.429 345 Y HA 0.564 5.104 4.550 -0.017 0.000 0.342 345 Y C 0.001 175.870 175.900 -0.053 0.000 1.004 345 Y CA -1.394 56.812 58.100 0.177 0.000 1.075 345 Y CB 1.383 39.998 38.460 0.259 0.000 1.214 345 Y HN 0.705 nan 8.280 nan 0.000 0.455 346 c N 0.287 118.787 118.600 -0.167 0.000 2.391 346 c HA 0.976 5.536 4.570 -0.017 0.000 0.339 346 c C 0.129 174.027 174.090 -0.321 0.000 1.205 346 c CA -0.605 55.370 56.329 -0.589 0.000 1.937 346 c CB 0.473 42.319 42.510 -1.108 0.000 2.341 346 c HN 0.956 nan 8.230 nan 0.000 0.516 347 T N -0.170 114.175 114.554 -0.348 0.000 2.906 347 T HA 0.596 4.936 4.350 -0.017 0.000 0.295 347 T C -0.881 173.742 174.700 -0.128 0.000 1.075 347 T CA -0.613 61.268 62.100 -0.365 0.000 1.005 347 T CB 1.588 69.987 68.868 -0.781 0.000 1.136 347 T HN 1.054 nan 8.240 nan 0.000 0.498 348 R N 0.696 121.147 120.500 -0.083 0.000 2.346 348 R HA 0.676 5.006 4.340 -0.017 0.000 0.311 348 R C -0.164 176.177 176.300 0.068 0.000 0.983 348 R CA -0.283 55.824 56.100 0.013 0.000 0.880 348 R CB 1.098 31.311 30.300 -0.144 0.000 1.100 348 R HN 1.023 nan 8.270 nan 0.000 0.453 349 G N 0.742 109.650 108.800 0.181 0.000 2.658 349 G HA2 0.706 4.656 3.960 -0.017 0.000 0.292 349 G HA3 0.706 4.656 3.960 -0.017 0.000 0.292 349 G C -1.012 173.837 174.900 -0.085 0.000 1.320 349 G CA -0.298 44.739 45.100 -0.105 0.000 0.933 349 G HN 0.770 nan 8.290 nan 0.000 0.476 350 G N -1.683 106.632 108.800 -0.808 0.000 2.793 350 G HA2 0.435 4.385 3.960 -0.017 0.000 0.248 350 G HA3 0.435 4.385 3.960 -0.017 0.000 0.248 350 G C -1.385 173.296 174.900 -0.365 0.000 1.198 350 G CA -0.666 44.255 45.100 -0.297 0.000 0.865 350 G HN 0.852 nan 8.290 nan 0.000 0.534 351 H N -0.129 118.876 119.070 -0.110 0.000 2.848 351 H HA 0.438 4.984 4.556 -0.017 0.000 0.317 351 H C 1.381 176.713 175.328 0.007 0.000 1.046 351 H CA 1.494 57.515 56.048 -0.046 0.000 1.470 351 H CB 0.699 30.484 29.762 0.038 0.000 1.483 351 H HN 1.563 nan 8.280 nan 0.000 0.548 352 G N 3.668 112.027 108.800 -0.735 0.000 2.175 352 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.265 352 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.265 352 G C -0.400 174.422 174.900 -0.129 0.000 0.979 352 G CA 0.992 45.835 45.100 -0.428 0.000 0.663 352 G HN 0.966 nan 8.290 nan 0.000 0.533 353 Y N -3.430 116.728 120.300 -0.237 0.000 2.581 353 Y HA 0.609 5.148 4.550 -0.017 0.000 0.337 353 Y C 0.511 176.247 175.900 -0.273 0.000 1.108 353 Y CA -1.542 56.416 58.100 -0.236 0.000 1.033 353 Y CB 0.333 38.660 38.460 -0.222 0.000 1.318 353 Y HN 0.432 nan 8.280 nan 0.000 0.459 354 Y N -0.127 119.972 120.300 -0.335 0.000 2.462 354 Y HA 0.765 5.305 4.550 -0.017 0.000 0.253 354 Y C 0.434 176.075 175.900 -0.432 0.000 1.095 354 Y CA -0.210 57.423 58.100 -0.778 0.000 1.283 354 Y CB 0.874 38.727 38.460 -1.011 0.000 1.138 354 Y HN 0.956 nan 8.280 nan 0.000 0.522 355 G N 1.333 109.710 108.800 -0.705 0.000 3.627 355 G HA2 0.174 4.124 3.960 -0.017 0.000 0.295 355 G HA3 0.174 4.124 3.960 -0.017 0.000 0.295 355 G C -0.999 173.767 174.900 -0.224 0.000 2.784 355 G CA -0.114 44.653 45.100 -0.556 0.000 0.644 355 G HN 0.221 nan 8.290 nan 0.000 0.341 356 D N 0.049 120.394 120.400 -0.093 0.000 2.120 356 D HA -0.007 4.623 4.640 -0.017 0.000 0.202 356 D C 0.108 176.222 176.300 -0.310 0.000 0.972 356 D CA 0.923 54.751 54.000 -0.287 0.000 0.837 356 D CB -0.039 40.488 40.800 -0.454 0.000 0.989 356 D HN 0.380 nan 8.370 nan 0.000 0.469 357 Y N -0.989 119.313 120.300 0.003 0.000 2.360 357 Y HA 0.431 4.971 4.550 -0.017 0.000 0.337 357 Y C -0.498 175.468 175.900 0.111 0.000 1.039 357 Y CA -1.143 57.000 58.100 0.071 0.000 1.109 357 Y CB 1.157 39.587 38.460 -0.049 0.000 1.201 357 Y HN -0.148 nan 8.280 nan 0.000 0.458 358 W N 1.279 122.635 121.300 0.094 0.000 2.627 358 W HA 0.665 5.315 4.660 -0.018 0.000 0.339 358 W C 0.450 177.040 176.519 0.119 0.000 1.058 358 W CA -1.149 56.241 57.345 0.075 0.000 1.223 358 W CB 1.329 30.790 29.460 0.002 0.000 1.389 358 W HN 0.677 nan 8.180 nan 0.000 0.541 359 G N 1.258 110.254 108.800 0.327 0.000 2.621 359 G HA2 0.220 4.170 3.960 -0.017 0.000 0.271 359 G HA3 0.220 4.170 3.960 -0.017 0.000 0.271 359 G C 0.586 175.710 174.900 0.374 0.000 1.236 359 G CA -0.381 44.874 45.100 0.259 0.000 0.958 359 G HN 0.505 nan 8.290 nan 0.000 0.512 360 Q N -0.527 119.426 119.800 0.255 0.000 2.432 360 Q HA 0.267 4.597 4.340 -0.017 0.000 0.205 360 Q C 0.848 176.989 176.000 0.236 0.000 0.945 360 Q CA 0.854 56.806 55.803 0.249 0.000 0.924 360 Q CB -0.022 28.802 28.738 0.144 0.000 1.016 360 Q HN 1.748 nan 8.270 nan 0.000 0.503 361 G N 0.203 109.066 108.800 0.105 0.000 2.650 361 G HA2 0.282 4.232 3.960 -0.017 0.000 0.686 361 G HA3 0.282 4.232 3.960 -0.017 0.000 0.686 361 G C -1.179 173.673 174.900 -0.081 0.000 1.205 361 G CA -0.473 44.461 45.100 -0.276 0.000 0.781 361 G HN 0.765 nan 8.290 nan 0.000 0.648 362 A N 0.327 123.112 122.820 -0.059 0.000 2.402 362 A HA 0.897 5.207 4.320 -0.017 0.000 0.291 362 A C 0.049 177.690 177.584 0.095 0.000 1.051 362 A CA 0.631 52.704 52.037 0.059 0.000 0.716 362 A CB 1.783 20.858 19.000 0.126 0.000 1.223 362 A HN 2.166 nan 8.150 nan 0.000 0.425 363 S N 1.132 116.881 115.700 0.081 0.000 2.537 363 S HA 0.603 5.062 4.470 -0.017 0.000 0.275 363 S C -0.622 174.069 174.600 0.152 0.000 1.272 363 S CA -0.287 57.975 58.200 0.104 0.000 1.050 363 S CB 0.445 63.686 63.200 0.069 0.000 0.961 363 S HN 1.209 nan 8.310 nan 0.000 0.496 364 L N 4.962 126.313 121.223 0.213 0.000 2.356 364 L HA 0.659 4.989 4.340 -0.017 0.000 0.277 364 L C -0.664 176.325 176.870 0.197 0.000 0.996 364 L CA 0.150 55.114 54.840 0.206 0.000 0.822 364 L CB 1.992 44.211 42.059 0.266 0.000 1.256 364 L HN 0.618 nan 8.230 nan 0.000 0.413 365 T N 4.306 118.966 114.554 0.177 0.000 2.824 365 T HA 0.656 4.996 4.350 -0.017 0.000 0.282 365 T C -0.979 173.836 174.700 0.192 0.000 0.993 365 T CA -0.416 61.806 62.100 0.204 0.000 0.967 365 T CB 1.696 70.711 68.868 0.246 0.000 0.960 365 T HN 0.347 nan 8.240 nan 0.000 0.441 366 V N 2.902 122.916 119.914 0.166 0.000 2.407 366 V HA 0.763 4.873 4.120 -0.017 0.000 0.291 366 V C -0.183 175.968 176.094 0.094 0.000 1.018 366 V CA -0.424 61.948 62.300 0.121 0.000 0.842 366 V CB 1.459 33.338 31.823 0.094 0.000 0.996 366 V HN 0.917 nan 8.190 nan 0.000 0.426 367 S N 2.732 118.473 115.700 0.069 0.000 2.550 367 S HA 0.479 4.939 4.470 -0.017 0.000 0.270 367 S C 0.616 175.155 174.600 -0.102 0.000 1.145 367 S CA -0.170 58.002 58.200 -0.047 0.000 0.852 367 S CB 2.360 65.499 63.200 -0.103 0.000 1.119 367 S HN 0.604 nan 8.310 nan 0.000 0.465 368 S N 1.610 117.212 115.700 -0.164 0.000 2.524 368 S HA 0.357 4.817 4.470 -0.017 0.000 0.216 368 S C 0.913 175.374 174.600 -0.231 0.000 0.987 368 S CA 0.204 58.317 58.200 -0.145 0.000 0.909 368 S CB -0.030 63.106 63.200 -0.106 0.000 0.781 368 S HN 0.970 nan 8.310 nan 0.000 0.521 369 A N 2.238 124.789 122.820 -0.448 0.000 2.448 369 A HA 0.337 4.647 4.320 -0.017 0.000 0.239 369 A C 0.407 177.721 177.584 -0.450 0.000 1.080 369 A CA 0.133 51.822 52.037 -0.578 0.000 0.779 369 A CB 0.259 18.639 19.000 -1.034 0.000 1.026 369 A HN 0.350 nan 8.150 nan 0.000 0.499 370 K N -0.079 120.207 120.400 -0.191 0.000 2.211 370 K HA 0.457 4.767 4.320 -0.017 0.000 0.237 370 K C -0.391 176.367 176.600 0.262 0.000 1.002 370 K CA -0.579 55.735 56.287 0.045 0.000 0.885 370 K CB 1.154 33.678 32.500 0.041 0.000 1.136 370 K HN 0.655 nan 8.250 nan 0.000 0.448 371 T N 1.988 116.738 114.554 0.327 0.000 2.867 371 T HA 0.068 4.408 4.350 -0.017 0.000 0.297 371 T C -0.286 174.589 174.700 0.291 0.000 0.989 371 T CA 0.288 62.609 62.100 0.368 0.000 1.159 371 T CB 0.107 69.112 68.868 0.227 0.000 0.928 371 T HN 0.398 nan 8.240 nan 0.000 0.538 372 T N 6.482 121.248 114.554 0.354 0.000 2.881 372 T HA 0.470 4.810 4.350 -0.017 0.000 0.290 372 T C -2.577 172.275 174.700 0.253 0.000 1.000 372 T CA -1.326 60.920 62.100 0.242 0.000 0.978 372 T CB 2.019 71.003 68.868 0.193 0.000 0.997 372 T HN 0.329 nan 8.240 nan 0.000 0.443 373 P HA 0.276 nan 4.420 nan 0.000 0.275 373 P C -2.686 174.632 177.300 0.030 0.000 1.228 373 P CA -1.687 61.489 63.100 0.127 0.000 0.786 373 P CB -0.096 31.675 31.700 0.120 0.000 0.927 374 P HA 0.042 nan 4.420 nan 0.000 0.269 374 P C -0.424 176.826 177.300 -0.084 0.000 1.209 374 P CA 0.221 63.301 63.100 -0.033 0.000 0.776 374 P CB 0.395 32.013 31.700 -0.138 0.000 0.876 375 S N 1.096 116.727 115.700 -0.115 0.000 2.480 375 S HA 0.364 4.824 4.470 -0.017 0.000 0.286 375 S C 0.054 174.337 174.600 -0.527 0.000 1.180 375 S CA -0.645 57.353 58.200 -0.337 0.000 1.075 375 S CB 0.840 63.851 63.200 -0.314 0.000 0.996 375 S HN 0.229 nan 8.310 nan 0.000 0.487 376 V N 4.333 123.896 119.914 -0.585 0.000 2.417 376 V HA 0.438 4.548 4.120 -0.017 0.000 0.291 376 V C -1.383 174.418 176.094 -0.488 0.000 1.024 376 V CA -0.627 61.429 62.300 -0.406 0.000 0.861 376 V CB 0.605 32.288 31.823 -0.234 0.000 0.985 376 V HN 0.801 nan 8.190 nan 0.000 0.436 377 Y N 5.935 126.246 120.300 0.019 0.000 2.376 377 Y HA 0.523 5.065 4.550 -0.014 0.000 0.340 377 Y C -2.227 173.698 175.900 0.042 0.000 0.965 377 Y CA -3.102 55.017 58.100 0.032 0.000 1.078 377 Y CB 2.154 40.638 38.460 0.039 0.000 1.193 377 Y HN 0.427 nan 8.280 nan 0.000 0.452 378 P HA 0.204 nan 4.420 nan 0.000 0.276 378 P C -0.966 176.431 177.300 0.162 0.000 1.230 378 P CA -0.006 63.191 63.100 0.161 0.000 0.776 378 P CB 1.298 33.088 31.700 0.149 0.000 0.888 379 L N 2.713 124.026 121.223 0.150 0.000 2.318 379 L HA 0.623 4.953 4.340 -0.017 0.000 0.277 379 L C 0.487 177.400 176.870 0.072 0.000 1.008 379 L CA -0.760 54.147 54.840 0.111 0.000 0.846 379 L CB 1.467 43.592 42.059 0.110 0.000 1.220 379 L HN 0.361 nan 8.230 nan 0.000 0.423 380 A N 4.247 127.116 122.820 0.081 0.000 2.320 380 A HA 0.811 5.121 4.320 -0.017 0.000 0.334 380 A C -1.901 175.721 177.584 0.063 0.000 1.147 380 A CA -1.312 50.768 52.037 0.073 0.000 0.820 380 A CB 1.042 20.171 19.000 0.216 0.000 1.218 380 A HN 0.543 nan 8.150 nan 0.000 0.482 381 P HA 0.153 nan 4.420 nan 0.000 0.214 381 P C 0.953 178.315 177.300 0.102 0.000 1.162 381 P CA 1.846 64.985 63.100 0.065 0.000 0.874 381 P CB 0.278 32.015 31.700 0.062 0.000 0.784 382 G N -3.044 105.859 108.800 0.172 0.000 2.667 382 G HA2 0.538 4.488 3.960 -0.017 0.000 0.081 382 G HA3 0.538 4.488 3.960 -0.017 0.000 0.081 382 G C -0.748 174.330 174.900 0.296 0.000 1.105 382 G CA 0.588 45.792 45.100 0.174 0.000 1.326 382 G HN 0.530 nan 8.290 nan 0.000 0.603 391 V N 0.693 120.593 119.914 -0.024 0.000 2.823 391 V HA 0.823 4.933 4.120 -0.017 0.000 0.312 391 V C -1.050 174.959 176.094 -0.141 0.000 1.072 391 V CA -0.021 62.245 62.300 -0.057 0.000 0.937 391 V CB 2.449 34.269 31.823 -0.004 0.000 1.013 391 V HN 0.883 nan 8.190 nan 0.000 0.430 392 T N 7.502 121.968 114.554 -0.147 0.000 2.779 392 T HA 0.632 4.972 4.350 -0.017 0.000 0.280 392 T C -0.966 173.599 174.700 -0.225 0.000 0.987 392 T CA -0.384 61.614 62.100 -0.169 0.000 0.966 392 T CB 1.021 69.844 68.868 -0.076 0.000 0.933 392 T HN 0.377 nan 8.240 nan 0.000 0.442 393 L N 2.415 123.453 121.223 -0.310 0.000 2.330 393 L HA 0.912 5.242 4.340 -0.017 0.000 0.271 393 L C 0.706 177.524 176.870 -0.086 0.000 1.013 393 L CA -0.475 54.195 54.840 -0.284 0.000 0.816 393 L CB 1.446 43.228 42.059 -0.462 0.000 1.287 393 L HN 0.846 nan 8.230 nan 0.000 0.435 394 G N -0.252 108.626 108.800 0.130 0.000 2.725 394 G HA2 0.613 4.563 3.960 -0.017 0.000 0.288 394 G HA3 0.613 4.563 3.960 -0.017 0.000 0.288 394 G C -1.907 173.232 174.900 0.398 0.000 1.399 394 G CA -0.301 44.988 45.100 0.315 0.000 0.859 394 G HN 0.590 nan 8.290 nan 0.000 0.479 395 c N -0.192 118.614 118.600 0.343 0.000 2.535 395 c HA 0.625 5.185 4.570 -0.017 0.000 0.319 395 c C -0.603 173.580 174.090 0.155 0.000 1.171 395 c CA -0.608 55.815 56.329 0.158 0.000 1.394 395 c CB 0.786 43.258 42.510 -0.063 0.000 1.990 395 c HN 0.752 nan 8.230 nan 0.000 0.466 396 L N 4.906 126.222 121.223 0.155 0.000 2.275 396 L HA 0.731 5.061 4.340 -0.017 0.000 0.288 396 L C -0.593 176.352 176.870 0.126 0.000 1.046 396 L CA 0.218 55.163 54.840 0.175 0.000 0.805 396 L CB 1.308 43.508 42.059 0.235 0.000 1.193 396 L HN 0.490 nan 8.230 nan 0.000 0.426 397 V N 5.954 125.940 119.914 0.121 0.000 2.304 397 V HA 0.428 4.537 4.120 -0.017 0.000 0.278 397 V C -0.036 176.183 176.094 0.208 0.000 1.018 397 V CA -0.707 61.635 62.300 0.070 0.000 0.814 397 V CB 0.933 32.754 31.823 -0.002 0.000 1.021 397 V HN 0.708 nan 8.190 nan 0.000 0.440 398 K N 2.957 123.463 120.400 0.177 0.000 2.221 398 K HA 0.613 4.923 4.320 -0.017 0.000 0.258 398 K C 0.750 177.465 176.600 0.191 0.000 0.944 398 K CA 0.204 56.620 56.287 0.215 0.000 0.823 398 K CB 1.618 34.282 32.500 0.275 0.000 1.113 398 K HN 0.925 nan 8.250 nan 0.000 0.431 399 G N 3.570 112.450 108.800 0.133 0.000 2.298 399 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.287 399 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.287 399 G C -0.764 174.195 174.900 0.098 0.000 1.075 399 G CA 0.845 45.987 45.100 0.071 0.000 0.960 399 G HN 0.649 nan 8.290 nan 0.000 0.502 400 Y N -1.980 118.354 120.300 0.057 0.000 2.528 400 Y HA 0.884 5.427 4.550 -0.011 0.000 0.335 400 Y C -0.474 175.572 175.900 0.244 0.000 1.093 400 Y CA -3.243 54.844 58.100 -0.021 0.000 1.134 400 Y CB 1.501 39.720 38.460 -0.401 0.000 1.253 400 Y HN 0.423 nan 8.280 nan 0.000 0.478 401 F N 3.848 123.938 119.950 0.233 0.000 2.628 401 F HA 0.692 5.212 4.527 -0.012 0.000 0.309 401 F C -2.983 173.088 175.800 0.452 0.000 1.108 401 F CA -2.409 55.773 58.000 0.304 0.000 0.971 401 F CB 2.487 41.571 39.000 0.140 0.000 1.279 401 F HN 0.452 nan 8.300 nan 0.000 0.441 402 P HA 0.184 nan 4.420 nan 0.000 0.297 402 P C -0.949 176.354 177.300 0.006 0.000 1.307 402 P CA -0.283 62.388 63.100 -0.717 0.000 0.773 402 P CB 1.003 32.139 31.700 -0.940 0.000 1.265 403 E N 0.440 120.530 120.200 -0.182 0.000 2.398 403 E HA 0.170 4.510 4.350 -0.017 0.000 0.263 403 E C -1.659 174.921 176.600 -0.033 0.000 1.046 403 E CA -0.615 55.721 56.400 -0.107 0.000 0.908 403 E CB -0.135 29.342 29.700 -0.373 0.000 0.963 403 E HN 0.446 nan 8.360 nan 0.000 0.431 404 P HA 0.380 nan 4.420 nan 0.000 0.291 404 P C -1.062 176.223 177.300 -0.025 0.000 1.304 404 P CA -0.638 62.458 63.100 -0.006 0.000 0.929 404 P CB 1.434 33.108 31.700 -0.044 0.000 1.317 405 V N -2.980 116.833 119.914 -0.169 0.000 2.864 405 V HA 0.838 4.948 4.120 -0.017 0.000 0.314 405 V C -0.093 175.907 176.094 -0.156 0.000 1.073 405 V CA -0.699 61.452 62.300 -0.249 0.000 0.956 405 V CB 1.106 32.597 31.823 -0.552 0.000 1.023 405 V HN 0.789 nan 8.190 nan 0.000 0.435 406 T N 0.171 114.648 114.554 -0.129 0.000 2.855 406 T HA 0.819 5.159 4.350 -0.017 0.000 0.281 406 T C -0.617 174.007 174.700 -0.126 0.000 1.007 406 T CA -0.718 61.321 62.100 -0.101 0.000 1.009 406 T CB 1.607 70.429 68.868 -0.077 0.000 0.983 406 T HN 0.823 nan 8.240 nan 0.000 0.455 407 V N 3.163 123.009 119.914 -0.114 0.000 2.540 407 V HA 0.755 4.865 4.120 -0.017 0.000 0.302 407 V C 0.355 176.363 176.094 -0.143 0.000 1.035 407 V CA -0.715 61.480 62.300 -0.174 0.000 0.873 407 V CB 1.735 33.463 31.823 -0.158 0.000 0.992 407 V HN 1.304 nan 8.190 nan 0.000 0.428 408 T N -0.015 114.413 114.554 -0.210 0.000 2.916 408 T HA 0.744 5.084 4.350 -0.017 0.000 0.292 408 T C -1.417 173.149 174.700 -0.224 0.000 1.064 408 T CA -0.756 61.284 62.100 -0.100 0.000 1.011 408 T CB 1.948 70.788 68.868 -0.046 0.000 1.152 408 T HN 0.463 nan 8.240 nan 0.000 0.510 409 W N 0.796 122.078 121.300 -0.030 0.000 2.600 409 W HA 0.546 5.197 4.660 -0.015 0.000 0.325 409 W C -0.174 176.335 176.519 -0.016 0.000 1.034 409 W CA -0.400 56.930 57.345 -0.024 0.000 1.226 409 W CB 1.061 30.500 29.460 -0.034 0.000 1.379 409 W HN 0.785 nan 8.180 nan 0.000 0.466 410 N N 2.191 121.009 118.700 0.195 0.000 2.705 410 N HA -0.238 4.492 4.740 -0.017 0.000 0.255 410 N C 0.244 175.798 175.510 0.073 0.000 1.008 410 N CA 1.684 54.809 53.050 0.124 0.000 0.742 410 N CB -1.537 37.033 38.487 0.139 0.000 0.906 410 N HN 0.554 nan 8.380 nan 0.000 0.541 411 S N -2.999 112.722 115.700 0.036 0.000 3.445 411 S HA -0.183 4.277 4.470 -0.017 0.000 0.319 411 S C 1.420 176.034 174.600 0.023 0.000 1.209 411 S CA 1.888 60.096 58.200 0.013 0.000 0.934 411 S CB -1.504 61.704 63.200 0.013 0.000 0.999 411 S HN 1.643 nan 8.310 nan 0.000 0.582 412 G N -0.787 108.041 108.800 0.046 0.000 2.232 412 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.226 412 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.226 412 G C 0.843 175.772 174.900 0.049 0.000 0.996 412 G CA 0.591 45.718 45.100 0.044 0.000 0.626 412 G HN 0.845 nan 8.290 nan 0.000 0.509 413 S N -0.535 115.196 115.700 0.052 0.000 2.399 413 S HA 0.102 4.562 4.470 -0.017 0.000 0.231 413 S C 0.838 175.464 174.600 0.043 0.000 1.022 413 S CA 0.994 59.220 58.200 0.043 0.000 0.983 413 S CB 0.037 63.263 63.200 0.044 0.000 0.803 413 S HN 0.419 nan 8.310 nan 0.000 0.480 414 L N 2.211 123.477 121.223 0.072 0.000 2.259 414 L HA 0.334 4.664 4.340 -0.017 0.000 0.288 414 L C 0.797 177.686 176.870 0.032 0.000 1.051 414 L CA -0.038 54.826 54.840 0.041 0.000 0.824 414 L CB 0.901 43.002 42.059 0.070 0.000 1.206 414 L HN 0.109 nan 8.230 nan 0.000 0.429 415 S N -0.621 115.070 115.700 -0.015 0.000 2.619 415 S HA 0.200 4.660 4.470 -0.017 0.000 0.238 415 S C 0.517 175.070 174.600 -0.080 0.000 1.068 415 S CA -0.051 58.134 58.200 -0.025 0.000 0.926 415 S CB 0.112 63.304 63.200 -0.013 0.000 0.864 415 S HN 0.494 nan 8.310 nan 0.000 0.493 416 S N 1.303 116.948 115.700 -0.092 0.000 2.562 416 S HA 0.627 5.086 4.470 -0.017 0.000 0.275 416 S C 1.114 175.607 174.600 -0.178 0.000 1.281 416 S CA -0.103 58.027 58.200 -0.116 0.000 1.045 416 S CB 0.695 63.847 63.200 -0.081 0.000 0.962 416 S HN 1.381 nan 8.310 nan 0.000 0.503 417 G N 0.748 109.416 108.800 -0.220 0.000 2.179 417 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.257 417 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.257 417 G C -0.065 174.576 174.900 -0.432 0.000 1.010 417 G CA 0.104 45.031 45.100 -0.288 0.000 0.736 417 G HN 0.858 nan 8.290 nan 0.000 0.513 418 V N 1.820 121.465 119.914 -0.449 0.000 2.481 418 V HA 0.579 4.689 4.120 -0.017 0.000 0.286 418 V C 0.145 175.911 176.094 -0.547 0.000 1.042 418 V CA -0.679 61.373 62.300 -0.414 0.000 0.928 418 V CB 1.552 33.260 31.823 -0.192 0.000 0.986 418 V HN 0.383 nan 8.190 nan 0.000 0.462 419 H N 2.072 121.044 119.070 -0.164 0.000 2.823 419 H HA 0.396 4.942 4.556 -0.016 0.000 0.332 419 H C -0.672 174.409 175.328 -0.412 0.000 0.980 419 H CA -0.437 55.400 56.048 -0.352 0.000 1.286 419 H CB 2.068 31.512 29.762 -0.530 0.000 1.541 419 H HN 0.551 nan 8.280 nan 0.000 0.521 420 T N 4.667 119.069 114.554 -0.254 0.000 2.771 420 T HA 0.355 4.695 4.350 -0.017 0.000 0.281 420 T C 0.196 174.735 174.700 -0.268 0.000 0.982 420 T CA -0.529 61.495 62.100 -0.128 0.000 0.978 420 T CB 0.389 69.257 68.868 0.001 0.000 0.930 420 T HN 0.166 nan 8.240 nan 0.000 0.447 421 F N 3.916 123.935 119.950 0.115 0.000 2.377 421 F HA 0.426 4.944 4.527 -0.015 0.000 0.328 421 F C -1.481 174.370 175.800 0.085 0.000 1.094 421 F CA -2.421 55.633 58.000 0.090 0.000 1.093 421 F CB 0.280 39.329 39.000 0.081 0.000 1.214 421 F HN 0.330 nan 8.300 nan 0.000 0.518 422 P HA 0.102 nan 4.420 nan 0.000 0.266 422 P C -0.907 176.510 177.300 0.195 0.000 1.195 422 P CA -0.284 62.920 63.100 0.174 0.000 0.768 422 P CB 0.492 32.276 31.700 0.140 0.000 0.838 423 A N 3.014 125.938 122.820 0.173 0.000 2.462 423 A HA 0.400 4.710 4.320 -0.017 0.000 0.243 423 A C 0.612 178.330 177.584 0.222 0.000 1.076 423 A CA -0.331 51.834 52.037 0.214 0.000 0.773 423 A CB -0.190 18.920 19.000 0.184 0.000 1.010 423 A HN 0.481 nan 8.150 nan 0.000 0.493 424 V N 0.787 120.826 119.914 0.209 0.000 2.975 424 V HA 0.765 4.875 4.120 -0.017 0.000 0.318 424 V C -0.190 175.996 176.094 0.154 0.000 1.077 424 V CA -1.085 61.311 62.300 0.161 0.000 1.000 424 V CB 1.412 33.290 31.823 0.092 0.000 1.066 424 V HN 0.865 nan 8.190 nan 0.000 0.452 425 L N 2.480 123.734 121.223 0.052 0.000 2.265 425 L HA 0.551 4.881 4.340 -0.017 0.000 0.289 425 L C -0.170 176.648 176.870 -0.086 0.000 1.033 425 L CA 0.329 55.095 54.840 -0.123 0.000 0.814 425 L CB 0.880 42.846 42.059 -0.155 0.000 1.203 425 L HN 0.878 nan 8.230 nan 0.000 0.423 426 Q N 4.205 123.944 119.800 -0.101 0.000 2.327 426 Q HA 0.635 4.965 4.340 -0.017 0.000 0.270 426 Q C 0.006 175.954 176.000 -0.087 0.000 1.022 426 Q CA -0.534 55.233 55.803 -0.060 0.000 0.773 426 Q CB 1.691 30.414 28.738 -0.024 0.000 1.251 426 Q HN 0.982 nan 8.270 nan 0.000 0.457 427 S N 1.948 117.601 115.700 -0.079 0.000 3.973 427 S HA -0.244 4.216 4.470 -0.017 0.000 0.627 427 S C -0.145 174.376 174.600 -0.133 0.000 2.126 427 S CA 1.204 59.352 58.200 -0.086 0.000 4.069 427 S CB -0.727 62.430 63.200 -0.072 0.000 0.220 427 S HN 0.900 nan 8.310 nan 0.000 0.739 428 D N 1.522 121.826 120.400 -0.161 0.000 2.643 428 D HA 0.563 5.193 4.640 -0.017 0.000 0.244 428 D C -0.627 175.505 176.300 -0.280 0.000 1.257 428 D CA 0.134 53.996 54.000 -0.231 0.000 0.831 428 D CB 0.032 40.688 40.800 -0.239 0.000 1.043 428 D HN 0.236 nan 8.370 nan 0.000 0.488 429 L N 0.237 121.302 121.223 -0.264 0.000 2.354 429 L HA 0.491 4.821 4.340 -0.017 0.000 0.264 429 L C -0.706 175.927 176.870 -0.395 0.000 1.008 429 L CA -1.233 53.454 54.840 -0.255 0.000 0.819 429 L CB 1.395 43.391 42.059 -0.104 0.000 1.339 429 L HN -0.056 nan 8.230 nan 0.000 0.420 430 Y N -0.105 119.979 120.300 -0.360 0.000 2.316 430 Y HA 0.506 5.048 4.550 -0.013 0.000 0.324 430 Y C 0.461 176.143 175.900 -0.365 0.000 1.267 430 Y CA -0.263 57.557 58.100 -0.467 0.000 1.311 430 Y CB 1.563 39.515 38.460 -0.847 0.000 1.267 430 Y HN 0.383 nan 8.280 nan 0.000 0.516 431 T N 3.860 118.472 114.554 0.097 0.000 2.912 431 T HA 0.641 4.981 4.350 -0.017 0.000 0.299 431 T C -1.486 173.374 174.700 0.266 0.000 1.052 431 T CA -0.744 61.475 62.100 0.198 0.000 0.996 431 T CB 1.310 70.255 68.868 0.128 0.000 1.070 431 T HN 0.613 nan 8.240 nan 0.000 0.465 432 L N 1.781 123.187 121.223 0.305 0.000 2.469 432 L HA 0.905 5.235 4.340 -0.017 0.000 0.256 432 L C -1.100 175.911 176.870 0.235 0.000 1.006 432 L CA -0.521 54.482 54.840 0.272 0.000 0.832 432 L CB 2.123 44.363 42.059 0.301 0.000 1.421 432 L HN 0.821 nan 8.230 nan 0.000 0.410 433 S N 1.061 116.928 115.700 0.277 0.000 2.661 433 S HA 0.836 5.296 4.470 -0.017 0.000 0.285 433 S C -0.917 173.942 174.600 0.431 0.000 1.138 433 S CA -0.683 57.692 58.200 0.291 0.000 0.855 433 S CB 1.731 65.066 63.200 0.225 0.000 1.136 433 S HN 0.774 nan 8.310 nan 0.000 0.484 434 S N 0.292 116.245 115.700 0.423 0.000 2.536 434 S HA 0.788 5.248 4.470 -0.017 0.000 0.271 434 S C -1.150 173.792 174.600 0.569 0.000 1.134 434 S CA -0.447 58.035 58.200 0.471 0.000 0.897 434 S CB 1.249 64.703 63.200 0.424 0.000 1.094 434 S HN 1.352 nan 8.310 nan 0.000 0.473 435 S N 2.107 118.054 115.700 0.412 0.000 2.568 435 S HA 0.871 5.331 4.470 -0.017 0.000 0.293 435 S C -1.096 173.347 174.600 -0.263 0.000 1.089 435 S CA -0.803 57.494 58.200 0.161 0.000 0.945 435 S CB 1.634 64.977 63.200 0.239 0.000 1.077 435 S HN 0.944 nan 8.310 nan 0.000 0.485 436 V N 1.233 120.754 119.914 -0.654 0.000 2.709 436 V HA 0.681 4.791 4.120 -0.017 0.000 0.308 436 V C -0.989 174.824 176.094 -0.468 0.000 1.062 436 V CA -0.162 61.666 62.300 -0.787 0.000 0.901 436 V CB 2.262 33.180 31.823 -1.509 0.000 1.003 436 V HN 1.117 nan 8.190 nan 0.000 0.425 437 T N 6.215 120.586 114.554 -0.305 0.000 2.758 437 T HA 0.630 4.970 4.350 -0.017 0.000 0.285 437 T C -0.387 174.202 174.700 -0.185 0.000 0.981 437 T CA -0.237 61.742 62.100 -0.201 0.000 0.965 437 T CB 1.167 69.974 68.868 -0.101 0.000 0.927 437 T HN 0.944 nan 8.240 nan 0.000 0.448 438 V N 2.060 121.875 119.914 -0.164 0.000 3.046 438 V HA 0.799 4.909 4.120 -0.017 0.000 0.316 438 V C -2.961 173.111 176.094 -0.037 0.000 1.104 438 V CA -3.444 58.796 62.300 -0.099 0.000 1.006 438 V CB 1.403 33.172 31.823 -0.091 0.000 1.058 438 V HN 0.460 nan 8.190 nan 0.000 0.440 439 P HA 0.310 nan 4.420 nan 0.000 0.268 439 P C 0.815 178.150 177.300 0.058 0.000 1.205 439 P CA 0.815 63.926 63.100 0.020 0.000 0.771 439 P CB 0.698 32.410 31.700 0.019 0.000 0.858 440 S N 1.454 117.193 115.700 0.064 0.000 2.474 440 S HA -0.124 4.336 4.470 -0.017 0.000 0.235 440 S C 1.711 176.378 174.600 0.112 0.000 0.997 440 S CA 1.646 59.910 58.200 0.106 0.000 0.949 440 S CB -1.004 62.245 63.200 0.082 0.000 0.766 440 S HN 0.481 nan 8.310 nan 0.000 0.517 441 S N 0.733 116.478 115.700 0.075 0.000 2.406 441 S HA -0.068 4.392 4.470 -0.017 0.000 0.228 441 S C 1.917 176.559 174.600 0.071 0.000 1.020 441 S CA 1.318 59.553 58.200 0.057 0.000 0.965 441 S CB -0.834 62.388 63.200 0.037 0.000 0.798 441 S HN 0.530 nan 8.310 nan 0.000 0.488 442 T N 0.156 114.768 114.554 0.097 0.000 2.833 442 T HA -0.052 4.288 4.350 -0.017 0.000 0.269 442 T C -0.002 174.816 174.700 0.196 0.000 1.054 442 T CA 0.941 63.113 62.100 0.119 0.000 1.135 442 T CB -0.155 68.778 68.868 0.108 0.000 0.869 442 T HN 0.645 nan 8.240 nan 0.000 0.466 443 W N 1.726 123.028 121.300 0.003 0.000 2.656 443 W HA 0.464 5.114 4.660 -0.017 0.000 0.327 443 W C -2.564 173.963 176.519 0.012 0.000 1.041 443 W CA -2.398 54.954 57.345 0.010 0.000 1.229 443 W CB 1.627 31.091 29.460 0.008 0.000 1.397 443 W HN -0.157 nan 8.180 nan 0.000 0.479 444 P HA 0.046 nan 4.420 nan 0.000 0.255 444 P C 1.137 178.273 177.300 -0.273 0.000 1.248 444 P CA 0.569 63.183 63.100 -0.811 0.000 0.807 444 P CB 0.616 31.781 31.700 -0.890 0.000 1.150 445 S N -0.150 115.479 115.700 -0.119 0.000 2.365 445 S HA -0.141 4.319 4.470 -0.017 0.000 0.225 445 S C 1.273 175.876 174.600 0.004 0.000 1.039 445 S CA 1.729 59.902 58.200 -0.046 0.000 1.033 445 S CB -0.988 62.203 63.200 -0.015 0.000 0.887 445 S HN 0.468 nan 8.310 nan 0.000 0.447 446 E N 2.225 122.461 120.200 0.060 0.000 2.130 446 E HA 0.461 4.801 4.350 -0.017 0.000 0.284 446 E C -0.300 176.404 176.600 0.174 0.000 1.018 446 E CA -0.531 55.930 56.400 0.101 0.000 0.817 446 E CB 0.127 nan 29.700 nan 0.000 1.078 446 E HN 0.247 nan 8.360 nan 0.000 0.396 447 T N 1.664 116.305 114.554 0.143 0.000 2.901 447 T HA 0.364 4.704 4.350 -0.017 0.000 0.301 447 T C 0.111 174.950 174.700 0.232 0.000 1.012 447 T CA -0.137 62.078 62.100 0.192 0.000 1.135 447 T CB 0.657 69.600 68.868 0.124 0.000 0.936 447 T HN 0.402 nan 8.240 nan 0.000 0.539 448 V N 4.148 124.252 119.914 0.316 0.000 2.448 448 V HA 0.482 4.592 4.120 -0.017 0.000 0.295 448 V C 0.173 176.445 176.094 0.295 0.000 1.025 448 V CA -0.679 61.793 62.300 0.286 0.000 0.859 448 V CB 1.942 33.888 31.823 0.204 0.000 0.988 448 V HN 0.980 nan 8.190 nan 0.000 0.431 449 T N 3.756 118.467 114.554 0.263 0.000 2.848 449 T HA 0.396 4.736 4.350 -0.017 0.000 0.285 449 T C -0.216 174.471 174.700 -0.022 0.000 0.995 449 T CA -0.422 61.755 62.100 0.128 0.000 0.970 449 T CB 1.176 70.089 68.868 0.075 0.000 0.976 449 T HN 0.962 nan 8.240 nan 0.000 0.441 450 c N 2.941 121.331 118.600 -0.350 0.000 2.370 450 c HA 0.747 5.307 4.570 -0.017 0.000 0.354 450 c C -0.062 173.758 174.090 -0.450 0.000 1.218 450 c CA -1.072 54.746 56.329 -0.853 0.000 2.154 450 c CB -0.727 40.950 42.510 -1.389 0.000 2.391 450 c HN 0.907 nan 8.230 nan 0.000 0.540 451 N N 1.322 119.776 118.700 -0.410 0.000 2.443 451 N HA 0.602 5.332 4.740 -0.017 0.000 0.269 451 N C -1.231 174.134 175.510 -0.242 0.000 0.985 451 N CA -0.480 52.426 53.050 -0.241 0.000 0.921 451 N CB 1.916 40.308 38.487 -0.159 0.000 1.195 451 N HN 0.641 nan 8.380 nan 0.000 0.492 452 V N 1.258 121.052 119.914 -0.199 0.000 2.448 452 V HA 0.807 4.917 4.120 -0.017 0.000 0.295 452 V C -0.308 175.707 176.094 -0.131 0.000 1.025 452 V CA -0.761 61.429 62.300 -0.184 0.000 0.859 452 V CB 1.356 33.059 31.823 -0.200 0.000 0.988 452 V HN 0.776 nan 8.190 nan 0.000 0.431 453 A N 3.158 125.908 122.820 -0.117 0.000 2.331 453 A HA 0.681 4.991 4.320 -0.017 0.000 0.320 453 A C -0.643 176.912 177.584 -0.049 0.000 1.138 453 A CA -0.493 51.499 52.037 -0.075 0.000 0.790 453 A CB 0.763 19.719 19.000 -0.073 0.000 1.206 453 A HN 0.995 nan 8.150 nan 0.000 0.470 454 H N 5.536 124.524 119.070 -0.136 0.000 2.736 454 H HA 0.260 4.807 4.556 -0.016 0.000 0.271 454 H C -2.031 173.250 175.328 -0.079 0.000 1.184 454 H CA -2.043 53.921 56.048 -0.140 0.000 1.378 454 H CB 1.623 31.306 29.762 -0.132 0.000 1.428 454 H HN 0.471 nan 8.280 nan 0.000 0.500 455 P HA -0.204 nan 4.420 nan 0.000 0.216 455 P C 1.394 178.546 177.300 -0.247 0.000 1.153 455 P CA 1.615 64.605 63.100 -0.184 0.000 0.858 455 P CB 0.129 31.749 31.700 -0.134 0.000 0.789 456 A N 0.234 122.807 122.820 -0.411 0.000 2.139 456 A HA -0.133 4.177 4.320 -0.017 0.000 0.221 456 A C 1.849 179.296 177.584 -0.228 0.000 1.159 456 A CA 2.121 53.959 52.037 -0.331 0.000 0.662 456 A CB -1.130 17.635 19.000 -0.390 0.000 0.796 456 A HN 0.447 nan 8.150 nan 0.000 0.463 457 S N -2.511 113.051 115.700 -0.230 0.000 2.952 457 S HA 0.326 4.786 4.470 -0.017 0.000 0.251 457 S C 0.343 174.933 174.600 -0.016 0.000 1.021 457 S CA 0.455 58.636 58.200 -0.030 0.000 1.067 457 S CB -0.292 62.982 63.200 0.122 0.000 1.002 457 S HN 0.559 nan 8.310 nan 0.000 0.574 458 S N 1.996 117.661 115.700 -0.059 0.000 3.367 458 S HA -0.149 4.311 4.470 -0.017 0.000 0.375 458 S C 0.251 174.844 174.600 -0.012 0.000 0.962 458 S CA 1.037 59.214 58.200 -0.038 0.000 1.229 458 S CB -1.896 61.287 63.200 -0.028 0.000 0.905 458 S HN 0.780 nan 8.310 nan 0.000 0.482 459 T N 2.101 116.661 114.554 0.010 0.000 2.806 459 T HA 0.504 4.844 4.350 -0.017 0.000 0.290 459 T C 0.138 174.833 174.700 -0.008 0.000 0.966 459 T CA -0.401 61.712 62.100 0.022 0.000 1.060 459 T CB 0.990 69.904 68.868 0.077 0.000 0.927 459 T HN 0.173 nan 8.240 nan 0.000 0.485 460 K N 1.975 122.360 120.400 -0.025 0.000 2.541 460 K HA 0.664 4.974 4.320 -0.017 0.000 0.250 460 K C -1.444 175.126 176.600 -0.050 0.000 0.950 460 K CA -0.610 55.651 56.287 -0.043 0.000 0.805 460 K CB 2.248 34.724 32.500 -0.039 0.000 1.166 460 K HN 0.400 nan 8.250 nan 0.000 0.430 461 V N 2.308 122.179 119.914 -0.072 0.000 2.841 461 V HA 0.572 4.682 4.120 -0.017 0.000 0.310 461 V C -1.686 174.351 176.094 -0.096 0.000 1.090 461 V CA -0.523 61.731 62.300 -0.076 0.000 0.930 461 V CB 2.009 33.781 31.823 -0.085 0.000 1.014 461 V HN 0.755 nan 8.190 nan 0.000 0.425 462 D N 4.291 124.644 120.400 -0.078 0.000 2.248 462 D HA 0.523 5.153 4.640 -0.017 0.000 0.246 462 D C -1.141 175.118 176.300 -0.069 0.000 1.027 462 D CA -0.546 53.404 54.000 -0.083 0.000 0.853 462 D CB 2.404 43.173 40.800 -0.052 0.000 1.243 462 D HN 0.410 nan 8.370 nan 0.000 0.462 463 K N 1.372 121.723 120.400 -0.082 0.000 2.579 463 K HA 0.150 4.460 4.320 -0.017 0.000 0.250 463 K C -0.711 175.897 176.600 0.014 0.000 0.952 463 K CA -0.667 55.598 56.287 -0.036 0.000 0.857 463 K CB 1.369 33.834 32.500 -0.059 0.000 1.123 463 K HN 0.169 nan 8.250 nan 0.000 0.433 464 K N 5.386 125.822 120.400 0.061 0.000 2.322 464 K HA 0.185 4.495 4.320 -0.017 0.000 0.283 464 K C -0.267 176.437 176.600 0.173 0.000 1.042 464 K CA -0.446 55.915 56.287 0.123 0.000 0.958 464 K CB 0.504 33.071 32.500 0.112 0.000 0.984 464 K HN 0.507 nan 8.250 nan 0.000 0.473 465 I N 5.353 126.077 120.570 0.255 0.000 2.379 465 I HA 0.095 4.255 4.170 -0.017 0.000 0.290 465 I C 0.006 176.392 176.117 0.448 0.000 1.063 465 I CA -0.406 61.081 61.300 0.312 0.000 1.351 465 I CB 0.703 38.858 38.000 0.258 0.000 1.410 465 I HN 0.285 nan 8.210 nan 0.000 0.505 466 V N 8.790 128.914 119.914 0.351 0.000 2.555 466 V HA 0.398 4.508 4.120 -0.017 0.000 0.302 466 V C -1.921 174.357 176.094 0.306 0.000 1.038 466 V CA -1.589 60.874 62.300 0.271 0.000 0.887 466 V CB 1.897 33.807 31.823 0.144 0.000 0.991 466 V HN 0.619 nan 8.190 nan 0.000 0.434 467 P HA 0.239 nan 4.420 nan 0.000 0.269 467 P C -0.520 176.855 177.300 0.125 0.000 1.209 467 P CA -0.126 63.075 63.100 0.168 0.000 0.776 467 P CB 0.975 32.563 31.700 -0.187 0.000 0.876 468 R N 0.000 120.587 120.500 0.145 0.000 2.786 468 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 468 R CA 0.000 56.157 56.100 0.095 0.000 0.921 468 R CB 0.000 30.359 30.300 0.098 0.000 0.687 468 R HN 0.000 nan 8.270 nan 0.000 0.535