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 1slq_1_E DATA FIRST_RESID 257 DATA SEQUENCE SKTSLWKEMQ YNRDITIRFK FASSIVKSGG LGYKWSEISF KPANYQYTYT DATA SEQUENCE RDGEEVTAHT TCSVNGMNDF NFNGGSLPTD FVISRYEVIK ENSYVYVDYW DATA SEQUENCE DDSQAFRNMV YVRSLAANLN SVICTGGDYS FALPVGQWPV MTGGAVSLHS DATA SEQUENCE AGVTLSTQFT DFVSLNSLRF RFRLTVEEPS FSITRTRVSR LYGLPAANPN DATA SEQUENCE NGKEYYEVAG RFSLISLVPS NDDYQTPITN SVTVRQDLER QLGELREEFN DATA SEQUENCE ALSQEIAMSQ LIDLALL 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 257 S HA 0.000 nan 4.470 nan 0.000 0.327 257 S C 0.000 174.619 174.600 0.031 0.000 1.055 257 S CA 0.000 58.207 58.200 0.011 0.000 1.107 257 S CB 0.000 63.207 63.200 0.011 0.000 0.593 258 K N 2.161 122.580 120.400 0.032 0.000 2.324 258 K HA 0.709 5.029 4.320 -0.000 0.000 0.253 258 K C -1.154 175.480 176.600 0.056 0.000 0.932 258 K CA -0.327 55.990 56.287 0.049 0.000 0.799 258 K CB 2.006 34.528 32.500 0.037 0.000 1.154 258 K HN 0.586 nan 8.250 nan 0.000 0.425 259 T N 1.278 115.884 114.554 0.087 0.000 2.906 259 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 259 T C 0.910 175.678 174.700 0.113 0.000 1.075 259 T CA -0.394 61.762 62.100 0.094 0.000 1.005 259 T CB 1.648 70.577 68.868 0.103 0.000 1.136 259 T HN 0.695 nan 8.240 nan 0.000 0.498 260 S N 1.748 117.505 115.700 0.096 0.000 2.444 260 S HA -0.182 4.288 4.470 -0.000 0.000 0.274 260 S C 1.579 176.251 174.600 0.119 0.000 1.130 260 S CA 2.229 60.486 58.200 0.096 0.000 1.243 260 S CB -0.456 62.798 63.200 0.091 0.000 1.166 260 S HN 0.648 nan 8.310 nan 0.000 0.439 261 L N -2.428 118.912 121.223 0.194 0.000 2.731 261 L HA 0.305 4.645 4.340 -0.000 0.000 0.240 261 L C -0.111 176.801 176.870 0.069 0.000 1.120 261 L CA -0.245 54.702 54.840 0.178 0.000 0.913 261 L CB 0.338 42.553 42.059 0.260 0.000 1.213 261 L HN 0.317 nan 8.230 nan 0.000 0.515 262 W N 0.527 121.838 121.300 0.020 0.000 3.055 262 W HA 0.547 5.207 4.660 -0.000 0.000 0.340 262 W C -0.687 175.840 176.519 0.013 0.000 1.180 262 W CA -0.730 56.619 57.345 0.008 0.000 1.077 262 W CB 1.158 30.605 29.460 -0.022 0.000 1.479 262 W HN -0.289 nan 8.180 nan 0.000 0.593 263 K N 0.092 120.671 120.400 0.299 0.000 2.572 263 K HA 0.383 4.703 4.320 -0.000 0.000 0.263 263 K C -1.611 175.091 176.600 0.171 0.000 0.932 263 K CA -0.912 55.477 56.287 0.170 0.000 0.838 263 K CB 2.053 34.610 32.500 0.095 0.000 1.366 263 K HN 0.442 nan 8.250 nan 0.000 0.425 264 E N 3.901 124.163 120.200 0.102 0.000 1.993 264 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 264 E C -0.873 175.740 176.600 0.021 0.000 1.008 264 E CA -0.371 56.076 56.400 0.078 0.000 0.814 264 E CB 0.724 30.450 29.700 0.043 0.000 1.098 264 E HN 0.419 nan 8.360 nan 0.000 0.407 265 M N 2.509 122.114 119.600 0.008 0.000 2.404 265 M HA 0.235 4.715 4.480 -0.000 0.000 0.338 265 M C -0.365 175.792 176.300 -0.238 0.000 1.150 265 M CA -0.653 54.538 55.300 -0.180 0.000 1.016 265 M CB 2.075 34.451 32.600 -0.373 0.000 1.672 265 M HN 0.325 nan 8.290 nan 0.000 0.448 266 Q N 2.461 122.088 119.800 -0.288 0.000 2.368 266 Q HA 0.327 4.667 4.340 -0.000 0.000 0.256 266 Q C -2.008 173.820 176.000 -0.287 0.000 0.980 266 Q CA -0.325 55.378 55.803 -0.167 0.000 0.887 266 Q CB 0.845 29.534 28.738 -0.081 0.000 1.221 266 Q HN 0.554 nan 8.270 nan 0.000 0.458 267 Y N 2.799 123.129 120.300 0.050 0.000 2.328 267 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 267 Y C -0.127 175.790 175.900 0.027 0.000 1.008 267 Y CA -0.736 57.391 58.100 0.045 0.000 1.129 267 Y CB 1.303 39.810 38.460 0.079 0.000 1.185 267 Y HN 0.526 nan 8.280 nan 0.000 0.476 268 N N 4.915 123.620 118.700 0.008 0.000 2.531 268 N HA 0.385 5.125 4.740 -0.000 0.000 0.268 268 N C -0.852 174.445 175.510 -0.355 0.000 1.023 268 N CA -0.689 52.243 53.050 -0.198 0.000 0.896 268 N CB 1.556 39.978 38.487 -0.109 0.000 1.233 268 N HN 0.502 nan 8.380 nan 0.000 0.512 269 R N 0.673 120.662 120.500 -0.851 0.000 2.854 269 R HA 0.487 4.827 4.340 -0.000 0.000 0.271 269 R C -0.895 175.077 176.300 -0.547 0.000 0.994 269 R CA -0.668 55.065 56.100 -0.611 0.000 0.945 269 R CB 1.679 31.719 30.300 -0.433 0.000 1.194 269 R HN 0.382 nan 8.270 nan 0.000 0.476 270 D N 2.464 122.739 120.400 -0.208 0.000 2.217 270 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 270 D C 0.314 176.622 176.300 0.014 0.000 1.054 270 D CA -0.276 53.665 54.000 -0.097 0.000 0.838 270 D CB 1.792 42.563 40.800 -0.048 0.000 1.162 270 D HN 0.402 nan 8.370 nan 0.000 0.472 271 I N -2.269 118.303 120.570 0.004 0.000 3.042 271 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 271 I C -0.736 175.276 176.117 -0.175 0.000 1.117 271 I CA -0.786 60.530 61.300 0.027 0.000 1.003 271 I CB 2.521 40.501 38.000 -0.033 0.000 1.228 271 I HN -0.042 nan 8.210 nan 0.000 0.443 272 T N 4.477 118.791 114.554 -0.401 0.000 2.791 272 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 272 T C -0.216 174.304 174.700 -0.300 0.000 0.999 272 T CA -0.189 61.596 62.100 -0.525 0.000 0.952 272 T CB 0.921 69.231 68.868 -0.930 0.000 0.938 272 T HN 0.372 nan 8.240 nan 0.000 0.444 273 I N 4.052 124.523 120.570 -0.165 0.000 2.306 273 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 273 I C 0.402 176.505 176.117 -0.023 0.000 1.036 273 I CA -0.613 60.727 61.300 0.066 0.000 1.221 273 I CB 0.709 38.741 38.000 0.052 0.000 1.385 273 I HN 0.319 nan 8.210 nan 0.000 0.472 274 R N 7.122 127.377 120.500 -0.408 0.000 2.343 274 R HA 0.649 4.989 4.340 -0.000 0.000 0.320 274 R C -0.998 175.389 176.300 0.145 0.000 0.956 274 R CA -0.528 55.203 56.100 -0.615 0.000 0.836 274 R CB 1.511 30.746 30.300 -1.775 0.000 1.151 274 R HN 0.538 nan 8.270 nan 0.000 0.450 275 F N -0.466 119.552 119.950 0.113 0.000 2.629 275 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 275 F C -0.755 175.102 175.800 0.095 0.000 1.081 275 F CA -1.260 56.863 58.000 0.205 0.000 0.954 275 F CB 1.722 40.805 39.000 0.138 0.000 1.337 275 F HN 0.182 nan 8.300 nan 0.000 0.474 276 K N 0.349 120.793 120.400 0.073 0.000 2.261 276 K HA 0.718 5.038 4.320 -0.000 0.000 0.242 276 K C -1.949 174.692 176.600 0.068 0.000 1.083 276 K CA -0.755 55.521 56.287 -0.019 0.000 0.880 276 K CB 1.897 34.358 32.500 -0.064 0.000 1.353 276 K HN 0.651 nan 8.250 nan 0.000 0.486 277 F N -0.063 119.987 119.950 0.167 0.000 2.639 277 F HA 0.752 5.279 4.527 -0.000 0.000 0.339 277 F C -0.378 175.512 175.800 0.150 0.000 1.071 277 F CA -0.525 57.611 58.000 0.227 0.000 0.994 277 F CB 2.278 41.432 39.000 0.257 0.000 1.341 277 F HN 0.554 nan 8.300 nan 0.000 0.498 278 A N 0.570 123.627 122.820 0.396 0.000 2.594 278 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 278 A C -1.479 176.190 177.584 0.141 0.000 1.071 278 A CA -0.505 51.658 52.037 0.211 0.000 0.685 278 A CB 1.564 20.672 19.000 0.180 0.000 1.285 278 A HN 0.946 nan 8.150 nan 0.000 0.405 279 S N 0.147 115.865 115.700 0.029 0.000 2.566 279 S HA 0.659 5.129 4.470 -0.000 0.000 0.273 279 S C -0.766 173.796 174.600 -0.062 0.000 1.157 279 S CA -0.466 57.691 58.200 -0.073 0.000 0.938 279 S CB 1.348 64.406 63.200 -0.237 0.000 1.087 279 S HN 0.917 nan 8.310 nan 0.000 0.474 280 S N 2.560 118.234 115.700 -0.044 0.000 2.439 280 S HA 0.494 4.964 4.470 -0.000 0.000 0.282 280 S C -0.239 174.332 174.600 -0.049 0.000 1.170 280 S CA -0.585 57.600 58.200 -0.025 0.000 1.054 280 S CB -0.255 62.948 63.200 0.005 0.000 0.956 280 S HN 0.639 nan 8.310 nan 0.000 0.490 281 I N 4.019 124.561 120.570 -0.047 0.000 2.355 281 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 281 I C -0.811 175.318 176.117 0.020 0.000 0.999 281 I CA -0.713 60.568 61.300 -0.033 0.000 1.163 281 I CB 1.581 39.524 38.000 -0.094 0.000 1.316 281 I HN 0.220 nan 8.210 nan 0.000 0.454 282 V N 6.619 126.559 119.914 0.043 0.000 2.350 282 V HA 0.298 4.418 4.120 -0.000 0.000 0.285 282 V C 0.151 176.223 176.094 -0.036 0.000 1.014 282 V CA -0.814 61.487 62.300 0.003 0.000 0.831 282 V CB 1.454 33.278 31.823 0.002 0.000 1.000 282 V HN 0.644 nan 8.190 nan 0.000 0.433 283 K N 2.811 123.108 120.400 -0.171 0.000 2.185 283 K HA 0.488 4.808 4.320 -0.000 0.000 0.271 283 K C 0.235 176.669 176.600 -0.276 0.000 1.013 283 K CA -0.230 55.784 56.287 -0.454 0.000 0.943 283 K CB 0.952 33.057 32.500 -0.659 0.000 0.998 283 K HN 0.696 nan 8.250 nan 0.000 0.468 284 S N 0.799 116.345 115.700 -0.256 0.000 2.669 284 S HA 0.375 4.845 4.470 -0.000 0.000 0.270 284 S C 0.400 174.925 174.600 -0.124 0.000 1.225 284 S CA -0.750 57.374 58.200 -0.126 0.000 0.991 284 S CB 1.491 64.661 63.200 -0.050 0.000 0.987 284 S HN 0.811 nan 8.310 nan 0.000 0.552 285 G N -0.651 108.111 108.800 -0.063 0.000 2.489 285 G HA2 0.569 4.529 3.960 -0.000 0.000 0.271 285 G HA3 0.569 4.529 3.960 -0.000 0.000 0.271 285 G C 0.505 175.402 174.900 -0.006 0.000 1.427 285 G CA 0.026 45.104 45.100 -0.037 0.000 1.057 285 G HN 1.314 nan 8.290 nan 0.000 0.532 286 G N -1.852 106.957 108.800 0.015 0.000 2.545 286 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 286 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 286 G C 0.993 175.932 174.900 0.064 0.000 1.314 286 G CA 0.058 45.178 45.100 0.034 0.000 0.906 286 G HN 1.029 nan 8.290 nan 0.000 0.563 287 L N 1.384 122.658 121.223 0.085 0.000 2.189 287 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 287 L C 2.369 179.419 176.870 0.301 0.000 1.097 287 L CA 2.139 57.075 54.840 0.160 0.000 0.764 287 L CB -0.526 41.566 42.059 0.055 0.000 0.900 287 L HN 2.354 nan 8.230 nan 0.000 0.436 288 G N -2.542 106.414 108.800 0.260 0.000 2.141 288 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.195 288 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.195 288 G C 0.074 175.129 174.900 0.257 0.000 1.012 288 G CA -0.086 45.102 45.100 0.148 0.000 0.696 288 G HN 0.239 nan 8.290 nan 0.000 0.508 289 Y N 0.058 120.466 120.300 0.181 0.000 2.498 289 Y HA 0.316 4.866 4.550 -0.000 0.000 0.259 289 Y C 1.511 177.732 175.900 0.535 0.000 1.086 289 Y CA 0.126 58.489 58.100 0.438 0.000 1.287 289 Y CB 0.452 39.113 38.460 0.335 0.000 1.146 289 Y HN 0.088 nan 8.280 nan 0.000 0.523 290 K N 0.171 120.809 120.400 0.398 0.000 2.174 290 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 290 K C -0.671 176.053 176.600 0.207 0.000 1.015 290 K CA -0.173 56.288 56.287 0.290 0.000 0.933 290 K CB 1.181 33.761 32.500 0.135 0.000 1.025 290 K HN 0.117 nan 8.250 nan 0.000 0.463 291 W N 0.565 121.920 121.300 0.092 0.000 2.666 291 W HA 0.131 4.791 4.660 -0.000 0.000 0.334 291 W C 1.253 177.815 176.519 0.072 0.000 1.051 291 W CA -0.531 56.889 57.345 0.125 0.000 1.224 291 W CB 2.357 31.948 29.460 0.218 0.000 1.405 291 W HN 0.633 nan 8.180 nan 0.000 0.513 292 S N 1.406 117.215 115.700 0.182 0.000 2.339 292 S HA -0.003 4.467 4.470 -0.000 0.000 0.213 292 S C 0.137 174.828 174.600 0.150 0.000 1.033 292 S CA 1.015 59.287 58.200 0.120 0.000 0.950 292 S CB 0.210 63.435 63.200 0.043 0.000 0.893 292 S HN 0.592 nan 8.310 nan 0.000 0.492 293 E N -0.961 119.333 120.200 0.156 0.000 2.430 293 E HA 0.495 4.845 4.350 -0.000 0.000 0.279 293 E C -1.612 175.057 176.600 0.114 0.000 1.003 293 E CA -0.813 55.669 56.400 0.137 0.000 0.801 293 E CB 1.108 30.858 29.700 0.085 0.000 1.313 293 E HN 0.285 nan 8.360 nan 0.000 0.459 294 I N 2.566 123.186 120.570 0.082 0.000 2.796 294 I HA 0.183 4.353 4.170 -0.000 0.000 0.277 294 I C -0.383 175.693 176.117 -0.069 0.000 1.331 294 I CA -0.534 60.747 61.300 -0.031 0.000 0.983 294 I CB 1.282 39.244 38.000 -0.063 0.000 1.410 294 I HN 0.642 nan 8.210 nan 0.000 0.561 295 S N 2.700 118.375 115.700 -0.043 0.000 2.693 295 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 295 S C -0.343 174.213 174.600 -0.073 0.000 1.192 295 S CA -0.430 57.777 58.200 0.011 0.000 0.994 295 S CB 1.447 64.694 63.200 0.078 0.000 1.012 295 S HN 0.185 nan 8.310 nan 0.000 0.550 296 F N 1.066 121.056 119.950 0.067 0.000 2.380 296 F HA 0.662 5.189 4.527 -0.000 0.000 0.319 296 F C 0.710 176.563 175.800 0.089 0.000 1.113 296 F CA -0.363 57.695 58.000 0.097 0.000 1.056 296 F CB 1.278 40.355 39.000 0.129 0.000 1.289 296 F HN 0.814 nan 8.300 nan 0.000 0.515 297 K N -0.094 120.499 120.400 0.321 0.000 2.587 297 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 297 K C -3.392 173.328 176.600 0.200 0.000 0.956 297 K CA -2.047 54.364 56.287 0.205 0.000 0.857 297 K CB 1.409 33.992 32.500 0.138 0.000 1.431 297 K HN 0.093 nan 8.250 nan 0.000 0.420 298 P HA 0.021 nan 4.420 nan 0.000 0.264 298 P C -1.240 176.158 177.300 0.164 0.000 1.183 298 P CA 0.091 63.283 63.100 0.153 0.000 0.763 298 P CB 0.607 32.391 31.700 0.139 0.000 0.807 299 A N 3.302 126.223 122.820 0.169 0.000 2.375 299 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 299 A C -0.333 177.363 177.584 0.188 0.000 1.160 299 A CA -0.674 51.467 52.037 0.174 0.000 0.747 299 A CB 0.250 19.357 19.000 0.178 0.000 1.170 299 A HN 0.549 nan 8.150 nan 0.000 0.458 300 N N 0.807 119.617 118.700 0.184 0.000 2.503 300 N HA 0.503 5.243 4.740 -0.000 0.000 0.267 300 N C -1.128 174.469 175.510 0.144 0.000 1.214 300 N CA 0.217 53.357 53.050 0.149 0.000 0.959 300 N CB 0.835 39.426 38.487 0.174 0.000 1.142 300 N HN 0.637 nan 8.380 nan 0.000 0.455 301 Y N 1.003 121.195 120.300 -0.180 0.000 2.390 301 Y HA 0.148 4.698 4.550 -0.000 0.000 0.324 301 Y C -1.772 174.016 175.900 -0.187 0.000 1.151 301 Y CA -0.960 57.090 58.100 -0.082 0.000 1.053 301 Y CB 1.046 39.562 38.460 0.093 0.000 1.277 301 Y HN 0.507 nan 8.280 nan 0.000 0.432 302 Q N 6.382 125.727 119.800 -0.759 0.000 2.325 302 Q HA 0.555 4.895 4.340 -0.000 0.000 0.270 302 Q C -1.812 173.754 176.000 -0.723 0.000 1.020 302 Q CA -0.835 54.554 55.803 -0.690 0.000 0.785 302 Q CB 2.245 30.752 28.738 -0.385 0.000 1.259 302 Q HN 0.656 nan 8.270 nan 0.000 0.452 303 Y N -0.882 119.056 120.300 -0.602 0.000 2.621 303 Y HA 0.822 5.372 4.550 -0.000 0.000 0.334 303 Y C -0.500 175.333 175.900 -0.112 0.000 1.074 303 Y CA -1.118 56.766 58.100 -0.359 0.000 1.149 303 Y CB 1.728 40.007 38.460 -0.302 0.000 1.302 303 Y HN 0.538 nan 8.280 nan 0.000 0.501 304 T N -0.091 114.527 114.554 0.107 0.000 2.963 304 T HA 0.506 4.856 4.350 -0.000 0.000 0.328 304 T C -1.373 173.435 174.700 0.180 0.000 1.048 304 T CA -0.638 61.480 62.100 0.030 0.000 1.033 304 T CB -0.495 68.371 68.868 -0.004 0.000 1.010 304 T HN 0.778 nan 8.240 nan 0.000 0.469 305 Y N 0.338 120.714 120.300 0.126 0.000 2.446 305 Y HA 0.742 5.292 4.550 -0.000 0.000 0.338 305 Y C 0.207 176.158 175.900 0.084 0.000 1.055 305 Y CA -1.352 56.828 58.100 0.134 0.000 1.101 305 Y CB 1.003 39.581 38.460 0.196 0.000 1.221 305 Y HN 0.586 nan 8.280 nan 0.000 0.460 306 T N 1.363 116.065 114.554 0.247 0.000 2.738 306 T HA 0.321 4.670 4.350 -0.000 0.000 0.294 306 T C -0.182 174.637 174.700 0.198 0.000 0.914 306 T CA -0.803 61.382 62.100 0.140 0.000 1.052 306 T CB 0.274 69.209 68.868 0.112 0.000 0.897 306 T HN 0.892 nan 8.240 nan 0.000 0.522 307 R N 2.489 123.063 120.500 0.123 0.000 2.531 307 R HA 0.170 4.510 4.340 -0.000 0.000 0.273 307 R C 0.610 176.963 176.300 0.088 0.000 1.070 307 R CA -0.534 55.658 56.100 0.153 0.000 1.112 307 R CB 0.304 30.664 30.300 0.100 0.000 1.049 307 R HN 0.516 nan 8.270 nan 0.000 0.508 308 D N 2.461 122.911 120.400 0.083 0.000 2.421 308 D HA -0.140 4.500 4.640 -0.000 0.000 0.223 308 D C 0.938 177.260 176.300 0.036 0.000 0.979 308 D CA 1.503 55.535 54.000 0.052 0.000 0.959 308 D CB 0.227 41.052 40.800 0.043 0.000 0.874 308 D HN 0.797 nan 8.370 nan 0.000 0.513 309 G N -0.047 108.772 108.800 0.032 0.000 2.865 309 G HA2 0.091 4.051 3.960 -0.000 0.000 0.204 309 G HA3 0.091 4.051 3.960 -0.000 0.000 0.204 309 G C 0.754 175.662 174.900 0.014 0.000 1.140 309 G CA 0.147 45.259 45.100 0.019 0.000 0.842 309 G HN 0.408 nan 8.290 nan 0.000 0.631 310 E N -0.997 119.208 120.200 0.008 0.000 2.109 310 E HA 0.419 4.769 4.350 -0.000 0.000 0.168 310 E C -1.223 175.368 176.600 -0.015 0.000 1.133 310 E CA -0.765 55.634 56.400 -0.002 0.000 0.857 310 E CB 0.582 30.274 29.700 -0.013 0.000 2.101 310 E HN 0.085 nan 8.360 nan 0.000 0.480 311 E N 0.246 120.423 120.200 -0.039 0.000 2.250 311 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 311 E C -0.931 175.574 176.600 -0.158 0.000 1.018 311 E CA -0.895 55.460 56.400 -0.076 0.000 0.873 311 E CB 2.443 32.114 29.700 -0.050 0.000 1.134 311 E HN 0.218 nan 8.360 nan 0.000 0.403 312 V N 0.850 120.585 119.914 -0.299 0.000 3.078 312 V HA 0.337 4.457 4.120 -0.000 0.000 0.311 312 V C -0.707 175.135 176.094 -0.421 0.000 1.138 312 V CA -0.726 61.327 62.300 -0.410 0.000 1.007 312 V CB 2.600 34.049 31.823 -0.623 0.000 1.045 312 V HN 0.704 nan 8.190 nan 0.000 0.432 313 T N 2.844 117.191 114.554 -0.344 0.000 2.842 313 T HA 0.736 5.086 4.350 -0.000 0.000 0.308 313 T C -0.191 174.307 174.700 -0.336 0.000 1.041 313 T CA -0.193 61.742 62.100 -0.275 0.000 0.964 313 T CB 1.185 69.978 68.868 -0.125 0.000 0.972 313 T HN 0.946 nan 8.240 nan 0.000 0.460 314 A N 2.913 125.435 122.820 -0.497 0.000 2.311 314 A HA 0.829 5.149 4.320 -0.000 0.000 0.334 314 A C -0.840 176.387 177.584 -0.596 0.000 1.139 314 A CA -0.743 50.935 52.037 -0.598 0.000 0.830 314 A CB 0.970 19.678 19.000 -0.486 0.000 1.234 314 A HN 0.953 nan 8.150 nan 0.000 0.483 315 H N -0.444 118.374 119.070 -0.421 0.000 2.856 315 H HA 0.619 5.175 4.556 -0.000 0.000 0.355 315 H C -0.313 174.980 175.328 -0.058 0.000 1.079 315 H CA 0.249 56.168 56.048 -0.215 0.000 1.240 315 H CB 1.784 31.461 29.762 -0.142 0.000 1.701 315 H HN 0.924 nan 8.280 nan 0.000 0.527 316 T N 1.317 115.941 114.554 0.117 0.000 2.864 316 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 316 T C -0.915 173.966 174.700 0.301 0.000 1.082 316 T CA -0.879 61.432 62.100 0.352 0.000 1.009 316 T CB 2.014 71.169 68.868 0.477 0.000 1.234 316 T HN 0.497 nan 8.240 nan 0.000 0.526 317 T N 1.007 115.745 114.554 0.307 0.000 3.170 317 T HA 0.407 4.757 4.350 -0.000 0.000 0.315 317 T C -0.841 173.982 174.700 0.205 0.000 0.967 317 T CA -0.628 61.624 62.100 0.253 0.000 1.024 317 T CB 0.574 69.587 68.868 0.241 0.000 1.018 317 T HN 1.051 nan 8.240 nan 0.000 0.449 318 C N 4.753 124.154 119.300 0.169 0.000 2.225 318 C HA 0.764 5.224 4.460 -0.000 0.000 0.328 318 C C 0.488 175.502 174.990 0.041 0.000 1.187 318 C CA -0.097 58.956 59.018 0.057 0.000 1.665 318 C CB -1.692 26.053 27.740 0.007 0.000 2.253 318 C HN 0.860 nan 8.230 nan 0.000 0.497 319 S N 3.414 119.148 115.700 0.058 0.000 2.681 319 S HA 0.819 5.289 4.470 -0.000 0.000 0.299 319 S C -0.643 173.910 174.600 -0.077 0.000 1.113 319 S CA -0.573 57.647 58.200 0.032 0.000 1.013 319 S CB 1.793 65.025 63.200 0.052 0.000 1.076 319 S HN 0.747 nan 8.310 nan 0.000 0.534 320 V N 1.989 121.821 119.914 -0.137 0.000 2.789 320 V HA 0.593 4.712 4.120 -0.000 0.000 0.311 320 V C -0.620 175.282 176.094 -0.320 0.000 1.073 320 V CA -0.769 61.382 62.300 -0.249 0.000 0.921 320 V CB 2.119 33.751 31.823 -0.319 0.000 1.009 320 V HN 0.872 nan 8.190 nan 0.000 0.426 321 N N 1.402 119.880 118.700 -0.369 0.000 2.262 321 N HA 0.626 5.366 4.740 -0.000 0.000 0.295 321 N C 0.483 175.937 175.510 -0.093 0.000 1.161 321 N CA 0.570 53.451 53.050 -0.283 0.000 0.767 321 N CB 2.072 40.262 38.487 -0.495 0.000 1.499 321 N HN 1.057 nan 8.380 nan 0.000 0.476 322 G N 1.777 110.551 108.800 -0.042 0.000 2.203 322 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.263 322 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.263 322 G C 0.486 175.413 174.900 0.044 0.000 1.012 322 G CA 0.893 46.007 45.100 0.024 0.000 0.749 322 G HN 0.642 nan 8.290 nan 0.000 0.512 323 M N -0.550 119.057 119.600 0.012 0.000 2.245 323 M HA 0.333 4.813 4.480 -0.000 0.000 0.312 323 M C 0.081 176.447 176.300 0.110 0.000 1.070 323 M CA 0.208 55.534 55.300 0.043 0.000 1.162 323 M CB -0.520 32.095 32.600 0.024 0.000 1.448 323 M HN 0.117 nan 8.290 nan 0.000 0.446 324 N N 0.551 119.361 118.700 0.184 0.000 2.456 324 N HA 0.455 5.195 4.740 -0.000 0.000 0.296 324 N C -1.601 174.039 175.510 0.217 0.000 1.102 324 N CA -0.519 52.646 53.050 0.192 0.000 0.924 324 N CB 0.971 39.639 38.487 0.302 0.000 1.186 324 N HN 0.510 nan 8.380 nan 0.000 0.492 325 D N 0.892 121.325 120.400 0.055 0.000 2.373 325 D HA 0.331 4.971 4.640 -0.000 0.000 0.227 325 D C -0.665 175.547 176.300 -0.147 0.000 1.091 325 D CA -0.093 53.909 54.000 0.004 0.000 0.840 325 D CB 0.375 41.159 40.800 -0.025 0.000 1.060 325 D HN 0.230 nan 8.370 nan 0.000 0.502 326 F N 1.708 121.404 119.950 -0.423 0.000 2.535 326 F HA 0.564 5.091 4.527 -0.000 0.000 0.367 326 F C 0.775 176.247 175.800 -0.546 0.000 1.096 326 F CA -0.725 56.941 58.000 -0.557 0.000 1.088 326 F CB 0.951 39.368 39.000 -0.972 0.000 1.387 326 F HN 0.392 nan 8.300 nan 0.000 0.494 327 N N -0.998 117.694 118.700 -0.015 0.000 3.501 327 N HA 0.437 5.177 4.740 -0.000 0.000 0.235 327 N C -2.241 173.548 175.510 0.465 0.000 1.442 327 N CA -0.758 52.442 53.050 0.249 0.000 0.872 327 N CB 1.493 40.037 38.487 0.095 0.000 1.414 327 N HN 0.446 nan 8.380 nan 0.000 0.485 328 F N 0.421 120.473 119.950 0.170 0.000 2.615 328 F HA 0.564 5.091 4.527 -0.000 0.000 0.312 328 F C -1.712 174.074 175.800 -0.022 0.000 1.119 328 F CA -0.706 57.339 58.000 0.074 0.000 0.979 328 F CB 1.997 41.007 39.000 0.016 0.000 1.266 328 F HN 0.783 nan 8.300 nan 0.000 0.444 329 N N 3.427 121.459 118.700 -1.113 0.000 2.727 329 N HA 0.284 5.024 4.740 -0.000 0.000 0.252 329 N C 0.018 174.954 175.510 -0.956 0.000 1.283 329 N CA -0.080 52.474 53.050 -0.825 0.000 0.782 329 N CB 1.046 39.324 38.487 -0.349 0.000 1.199 329 N HN 0.908 nan 8.380 nan 0.000 0.520 330 G N 1.181 109.289 108.800 -1.153 0.000 3.332 330 G HA2 0.451 4.410 3.960 -0.000 0.000 0.242 330 G HA3 0.451 4.410 3.960 -0.000 0.000 0.242 330 G C 0.486 175.329 174.900 -0.096 0.000 1.276 330 G CA 0.262 45.128 45.100 -0.391 0.000 0.988 330 G HN 0.654 nan 8.290 nan 0.000 0.517 331 G N -1.611 107.108 108.800 -0.136 0.000 2.321 331 G HA2 0.196 4.156 3.960 -0.000 0.000 0.339 331 G HA3 0.196 4.156 3.960 -0.000 0.000 0.339 331 G C 0.111 174.982 174.900 -0.049 0.000 1.518 331 G CA -0.143 44.928 45.100 -0.048 0.000 0.994 331 G HN 0.208 nan 8.290 nan 0.000 0.668 332 S N -0.136 115.546 115.700 -0.031 0.000 2.577 332 S HA 0.310 4.780 4.470 -0.000 0.000 0.219 332 S C 1.018 175.607 174.600 -0.018 0.000 0.962 332 S CA -0.110 58.074 58.200 -0.027 0.000 0.921 332 S CB -0.279 62.907 63.200 -0.024 0.000 0.789 332 S HN 0.466 nan 8.310 nan 0.000 0.497 333 L N 1.272 122.487 121.223 -0.014 0.000 2.399 333 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 333 L C -1.791 175.056 176.870 -0.038 0.000 1.089 333 L CA -2.415 52.410 54.840 -0.024 0.000 0.802 333 L CB 0.364 42.407 42.059 -0.026 0.000 1.180 333 L HN -0.152 nan 8.230 nan 0.000 0.454 334 P HA -0.129 nan 4.420 nan 0.000 0.221 334 P C 1.104 178.238 177.300 -0.277 0.000 1.145 334 P CA 1.136 64.173 63.100 -0.106 0.000 0.795 334 P CB 0.107 31.745 31.700 -0.103 0.000 0.775 335 T N -6.003 108.353 114.554 -0.329 0.000 3.086 335 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 335 T C 0.400 175.078 174.700 -0.037 0.000 1.074 335 T CA -0.181 61.551 62.100 -0.613 0.000 0.988 335 T CB -0.341 68.297 68.868 -0.382 0.000 0.988 335 T HN -0.075 nan 8.240 nan 0.000 0.530 336 D N 2.179 122.631 120.400 0.086 0.000 2.295 336 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 336 D C -0.460 176.051 176.300 0.351 0.000 1.154 336 D CA -0.625 53.506 54.000 0.217 0.000 0.857 336 D CB 0.693 41.549 40.800 0.093 0.000 1.117 336 D HN 0.204 nan 8.370 nan 0.000 0.468 337 F N 3.259 123.415 119.950 0.344 0.000 2.607 337 F HA 0.137 4.664 4.527 -0.000 0.000 0.374 337 F C -0.510 175.474 175.800 0.307 0.000 1.104 337 F CA 0.072 58.303 58.000 0.385 0.000 1.296 337 F CB 0.380 39.588 39.000 0.346 0.000 1.085 337 F HN 0.031 nan 8.300 nan 0.000 0.584 338 V N 7.441 127.062 119.914 -0.488 0.000 3.012 338 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 338 V C -0.463 175.421 176.094 -0.350 0.000 1.166 338 V CA -0.945 61.085 62.300 -0.450 0.000 0.974 338 V CB 2.275 34.001 31.823 -0.161 0.000 1.040 338 V HN 0.590 nan 8.190 nan 0.000 0.428 339 I N 2.287 122.756 120.570 -0.168 0.000 2.623 339 I HA 0.197 4.367 4.170 -0.000 0.000 0.275 339 I C 1.213 177.419 176.117 0.149 0.000 1.108 339 I CA -0.110 61.232 61.300 0.070 0.000 1.120 339 I CB 1.734 39.784 38.000 0.085 0.000 1.249 339 I HN 0.664 nan 8.210 nan 0.000 0.500 340 S N 3.479 119.251 115.700 0.121 0.000 2.423 340 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 340 S C 0.920 175.586 174.600 0.110 0.000 1.028 340 S CA 1.331 59.583 58.200 0.087 0.000 1.000 340 S CB -0.187 63.055 63.200 0.071 0.000 0.797 340 S HN 0.713 nan 8.310 nan 0.000 0.487 341 R N -0.222 120.382 120.500 0.174 0.000 2.868 341 R HA 0.275 4.615 4.340 -0.000 0.000 0.262 341 R C -2.271 174.160 176.300 0.219 0.000 1.163 341 R CA -0.657 55.525 56.100 0.137 0.000 1.105 341 R CB 0.485 30.833 30.300 0.080 0.000 1.270 341 R HN 0.289 nan 8.270 nan 0.000 0.437 342 Y N 0.705 121.073 120.300 0.113 0.000 2.442 342 Y HA 0.540 5.090 4.550 -0.000 0.000 0.344 342 Y C -0.901 175.066 175.900 0.111 0.000 0.976 342 Y CA -1.111 57.024 58.100 0.058 0.000 1.040 342 Y CB 1.615 40.072 38.460 -0.005 0.000 1.228 342 Y HN 0.380 nan 8.280 nan 0.000 0.451 343 E N 3.009 123.316 120.200 0.177 0.000 2.313 343 E HA 0.545 4.895 4.350 -0.000 0.000 0.276 343 E C -1.119 175.700 176.600 0.365 0.000 1.031 343 E CA -0.882 55.688 56.400 0.282 0.000 0.857 343 E CB 2.275 32.253 29.700 0.463 0.000 1.040 343 E HN 0.505 nan 8.360 nan 0.000 0.408 344 V N 3.968 124.077 119.914 0.325 0.000 2.760 344 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 344 V C -0.182 176.053 176.094 0.235 0.000 1.077 344 V CA -0.868 61.548 62.300 0.194 0.000 0.910 344 V CB 1.745 33.417 31.823 -0.251 0.000 1.008 344 V HN 0.544 nan 8.190 nan 0.000 0.424 345 I N 1.509 122.174 120.570 0.159 0.000 2.392 345 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 345 I C -0.294 175.905 176.117 0.136 0.000 0.985 345 I CA -0.454 60.896 61.300 0.083 0.000 1.221 345 I CB 1.390 39.354 38.000 -0.061 0.000 1.366 345 I HN 0.513 nan 8.210 nan 0.000 0.467 346 K N 3.134 123.621 120.400 0.145 0.000 2.197 346 K HA 0.262 4.582 4.320 -0.000 0.000 0.247 346 K C 0.843 177.508 176.600 0.109 0.000 1.077 346 K CA -0.698 55.680 56.287 0.152 0.000 0.882 346 K CB 1.160 33.779 32.500 0.198 0.000 1.396 346 K HN 0.667 nan 8.250 nan 0.000 0.482 347 E N 1.081 121.338 120.200 0.095 0.000 2.219 347 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 347 E C 0.685 177.325 176.600 0.067 0.000 0.998 347 E CA 1.648 58.084 56.400 0.060 0.000 0.818 347 E CB -0.546 29.184 29.700 0.049 0.000 0.741 347 E HN 0.667 nan 8.360 nan 0.000 0.477 348 N N 0.530 119.300 118.700 0.115 0.000 2.383 348 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 348 N C -0.115 175.542 175.510 0.245 0.000 1.141 348 N CA -0.119 53.033 53.050 0.171 0.000 0.851 348 N CB 0.326 38.897 38.487 0.140 0.000 0.976 348 N HN -0.126 nan 8.380 nan 0.000 0.465 349 S N 0.103 115.921 115.700 0.197 0.000 2.593 349 S HA 0.463 4.933 4.470 -0.000 0.000 0.297 349 S C -1.243 173.527 174.600 0.283 0.000 1.112 349 S CA -0.474 57.860 58.200 0.223 0.000 1.043 349 S CB 0.899 64.155 63.200 0.093 0.000 1.054 349 S HN 0.152 nan 8.310 nan 0.000 0.516 350 Y N 0.254 120.593 120.300 0.066 0.000 2.485 350 Y HA 0.583 5.133 4.550 -0.000 0.000 0.345 350 Y C -0.257 175.705 175.900 0.103 0.000 0.998 350 Y CA -1.023 57.189 58.100 0.188 0.000 1.059 350 Y CB 1.383 40.084 38.460 0.402 0.000 1.234 350 Y HN 0.298 nan 8.280 nan 0.000 0.461 351 V N 3.729 123.896 119.914 0.421 0.000 2.448 351 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 351 V C -1.051 175.424 176.094 0.636 0.000 1.025 351 V CA -1.093 61.382 62.300 0.291 0.000 0.859 351 V CB 0.929 32.828 31.823 0.128 0.000 0.988 351 V HN 0.656 nan 8.190 nan 0.000 0.431 352 Y N 3.490 123.879 120.300 0.148 0.000 2.331 352 Y HA 0.657 5.207 4.550 -0.000 0.000 0.338 352 Y C -0.162 175.791 175.900 0.089 0.000 0.992 352 Y CA -1.282 56.909 58.100 0.152 0.000 1.121 352 Y CB 2.233 40.756 38.460 0.105 0.000 1.184 352 Y HN 0.308 nan 8.280 nan 0.000 0.469 353 V N 4.072 124.164 119.914 0.297 0.000 2.376 353 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 353 V C -0.515 175.762 176.094 0.305 0.000 1.015 353 V CA -0.968 61.450 62.300 0.197 0.000 0.834 353 V CB 1.433 33.246 31.823 -0.017 0.000 1.001 353 V HN 0.751 nan 8.190 nan 0.000 0.428 354 D N 3.674 124.230 120.400 0.260 0.000 2.264 354 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 354 D C -0.946 175.569 176.300 0.358 0.000 1.113 354 D CA 0.033 54.173 54.000 0.234 0.000 0.871 354 D CB 2.374 43.271 40.800 0.162 0.000 1.167 354 D HN 0.569 nan 8.370 nan 0.000 0.447 355 Y N 1.892 122.342 120.300 0.250 0.000 2.376 355 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 355 Y C -1.652 174.303 175.900 0.091 0.000 0.965 355 Y CA -1.082 57.191 58.100 0.288 0.000 1.078 355 Y CB 1.515 40.274 38.460 0.499 0.000 1.193 355 Y HN 0.521 nan 8.280 nan 0.000 0.452 356 W N 7.673 128.304 121.300 -1.114 0.000 3.138 356 W HA 0.517 5.177 4.660 -0.000 0.000 0.331 356 W C -2.058 173.552 176.519 -1.514 0.000 1.166 356 W CA -0.570 55.885 57.345 -1.484 0.000 1.212 356 W CB 1.411 30.349 29.460 -0.869 0.000 1.399 356 W HN 0.707 nan 8.180 nan 0.000 0.514 357 D N 2.016 120.911 120.400 -2.509 0.000 2.581 357 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 357 D C 0.428 175.474 176.300 -2.090 0.000 1.143 357 D CA -0.513 52.532 54.000 -1.591 0.000 0.881 357 D CB 1.583 42.021 40.800 -0.604 0.000 1.500 357 D HN 0.393 nan 8.370 nan 0.000 0.458 358 D N 0.188 119.904 120.400 -1.141 0.000 2.390 358 D HA -0.092 4.548 4.640 -0.000 0.000 0.235 358 D C 0.339 176.454 176.300 -0.309 0.000 1.040 358 D CA 0.049 53.715 54.000 -0.557 0.000 0.923 358 D CB -0.453 40.301 40.800 -0.076 0.000 0.886 358 D HN 0.347 nan 8.370 nan 0.000 0.532 359 S N -0.393 115.126 115.700 -0.301 0.000 2.641 359 S HA 0.033 4.503 4.470 -0.000 0.000 0.261 359 S C 1.227 175.783 174.600 -0.073 0.000 1.257 359 S CA -0.423 57.711 58.200 -0.109 0.000 0.983 359 S CB 1.162 64.343 63.200 -0.031 0.000 0.990 359 S HN -0.046 nan 8.310 nan 0.000 0.572 360 Q N 0.685 120.452 119.800 -0.054 0.000 2.197 360 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 360 Q C 2.255 178.074 176.000 -0.302 0.000 0.984 360 Q CA 1.987 57.744 55.803 -0.076 0.000 0.869 360 Q CB -0.875 27.877 28.738 0.024 0.000 0.906 360 Q HN 0.860 nan 8.270 nan 0.000 0.426 361 A N -0.998 121.557 122.820 -0.441 0.000 2.067 361 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 361 A C 1.327 178.450 177.584 -0.768 0.000 1.156 361 A CA 0.578 52.016 52.037 -0.998 0.000 0.683 361 A CB -0.242 18.377 19.000 -0.636 0.000 0.808 361 A HN 0.365 nan 8.150 nan 0.000 0.455 362 F N -1.331 118.409 119.950 -0.350 0.000 2.749 362 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 362 F C 1.965 177.711 175.800 -0.091 0.000 1.103 362 F CA 0.038 57.894 58.000 -0.239 0.000 1.342 362 F CB 0.109 38.826 39.000 -0.470 0.000 1.098 362 F HN 0.071 nan 8.300 nan 0.000 0.586 363 R N 1.578 122.086 120.500 0.013 0.000 2.222 363 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 363 R C 0.564 176.903 176.300 0.066 0.000 1.112 363 R CA 2.219 58.345 56.100 0.043 0.000 0.897 363 R CB -0.834 29.455 30.300 -0.018 0.000 0.882 363 R HN 0.100 nan 8.270 nan 0.000 0.429 364 N N -0.472 118.236 118.700 0.013 0.000 2.480 364 N HA 0.081 4.821 4.740 -0.000 0.000 0.281 364 N C -0.693 174.836 175.510 0.032 0.000 1.381 364 N CA -0.147 52.913 53.050 0.017 0.000 0.903 364 N CB 0.406 38.870 38.487 -0.037 0.000 1.274 364 N HN 0.281 nan 8.380 nan 0.000 0.505 365 M N 1.228 120.848 119.600 0.033 0.000 2.356 365 M HA -0.002 4.478 4.480 -0.000 0.000 0.348 365 M C 0.016 176.330 176.300 0.024 0.000 1.595 365 M CA 0.628 55.942 55.300 0.023 0.000 1.095 365 M CB 0.328 32.931 32.600 0.004 0.000 1.963 365 M HN -0.099 nan 8.290 nan 0.000 0.459 366 V N 4.932 124.852 119.914 0.009 0.000 3.110 366 V HA 0.139 4.259 4.120 -0.000 0.000 0.233 366 V C -0.962 174.935 176.094 -0.329 0.000 1.550 366 V CA -0.058 62.139 62.300 -0.171 0.000 1.186 366 V CB 0.325 32.028 31.823 -0.200 0.000 1.052 366 V HN 0.739 nan 8.190 nan 0.000 0.452 367 Y N 0.331 120.676 120.300 0.075 0.000 2.326 367 Y HA 0.779 5.329 4.550 -0.000 0.000 0.329 367 Y C -0.519 175.413 175.900 0.054 0.000 0.973 367 Y CA -0.807 57.329 58.100 0.061 0.000 1.162 367 Y CB 2.103 40.608 38.460 0.076 0.000 1.147 367 Y HN -0.124 nan 8.280 nan 0.000 0.456 368 V N 4.639 124.646 119.914 0.154 0.000 2.760 368 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 368 V C -0.630 175.505 176.094 0.070 0.000 1.077 368 V CA -1.023 61.335 62.300 0.097 0.000 0.910 368 V CB 2.450 34.294 31.823 0.035 0.000 1.008 368 V HN 0.839 nan 8.190 nan 0.000 0.424 369 R N 1.383 121.921 120.500 0.063 0.000 2.846 369 R HA 0.702 5.042 4.340 -0.000 0.000 0.263 369 R C -0.495 175.830 176.300 0.041 0.000 1.080 369 R CA -0.298 55.828 56.100 0.043 0.000 0.961 369 R CB 1.574 31.898 30.300 0.040 0.000 1.231 369 R HN 0.555 nan 8.270 nan 0.000 0.465 370 S N -0.188 115.531 115.700 0.031 0.000 3.436 370 S HA -0.169 4.301 4.470 -0.000 0.000 0.393 370 S C -0.706 173.923 174.600 0.048 0.000 0.914 370 S CA 0.797 59.017 58.200 0.034 0.000 1.317 370 S CB -1.269 61.952 63.200 0.034 0.000 0.920 370 S HN 0.495 nan 8.310 nan 0.000 0.564 371 L N 1.203 122.448 121.223 0.037 0.000 2.356 371 L HA 0.925 5.265 4.340 -0.000 0.000 0.277 371 L C -0.212 176.686 176.870 0.046 0.000 0.996 371 L CA 0.285 55.151 54.840 0.043 0.000 0.822 371 L CB 1.407 43.466 42.059 -0.000 0.000 1.256 371 L HN 0.531 nan 8.230 nan 0.000 0.413 372 A N 3.646 126.520 122.820 0.089 0.000 2.581 372 A HA 1.054 5.374 4.320 -0.000 0.000 0.290 372 A C -1.564 176.117 177.584 0.162 0.000 1.119 372 A CA -0.142 51.950 52.037 0.092 0.000 0.670 372 A CB 1.310 20.350 19.000 0.068 0.000 1.280 372 A HN 1.957 nan 8.150 nan 0.000 0.425 373 A N 0.196 123.105 122.820 0.150 0.000 2.586 373 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 373 A C -1.111 176.542 177.584 0.115 0.000 1.040 373 A CA -0.004 52.145 52.037 0.187 0.000 0.701 373 A CB 0.474 19.675 19.000 0.336 0.000 1.277 373 A HN 1.229 nan 8.150 nan 0.000 0.413 374 N N 0.671 119.419 118.700 0.079 0.000 2.509 374 N HA 0.682 5.422 4.740 -0.000 0.000 0.287 374 N C -1.211 174.309 175.510 0.017 0.000 1.121 374 N CA -0.367 52.707 53.050 0.041 0.000 0.977 374 N CB 0.939 39.442 38.487 0.027 0.000 1.167 374 N HN 0.616 nan 8.380 nan 0.000 0.476 375 L N 2.015 123.243 121.223 0.009 0.000 2.409 375 L HA 0.419 4.759 4.340 -0.000 0.000 0.255 375 L C -0.078 176.810 176.870 0.030 0.000 1.027 375 L CA -0.603 54.228 54.840 -0.014 0.000 0.834 375 L CB 1.896 43.923 42.059 -0.052 0.000 1.426 375 L HN 0.692 nan 8.230 nan 0.000 0.411 376 N N -0.558 118.160 118.700 0.031 0.000 2.271 376 N HA 0.429 5.169 4.740 -0.000 0.000 0.276 376 N C -1.029 174.532 175.510 0.085 0.000 1.292 376 N CA -0.106 52.973 53.050 0.049 0.000 0.934 376 N CB 0.430 38.932 38.487 0.025 0.000 1.037 376 N HN 0.498 nan 8.380 nan 0.000 0.483 377 S N -0.346 115.378 115.700 0.040 0.000 2.543 377 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 377 S C -1.694 172.862 174.600 -0.072 0.000 1.148 377 S CA -0.629 57.541 58.200 -0.050 0.000 0.914 377 S CB 1.223 64.429 63.200 0.010 0.000 1.096 377 S HN 0.280 nan 8.310 nan 0.000 0.471 378 V N 5.198 125.024 119.914 -0.147 0.000 3.147 378 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 378 V C -1.688 174.328 176.094 -0.130 0.000 1.209 378 V CA -0.843 61.406 62.300 -0.084 0.000 1.023 378 V CB 2.160 33.974 31.823 -0.014 0.000 1.059 378 V HN 0.933 nan 8.190 nan 0.000 0.435 379 I N 4.110 124.634 120.570 -0.077 0.000 2.410 379 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 379 I C -0.722 175.312 176.117 -0.138 0.000 1.009 379 I CA -0.345 60.901 61.300 -0.091 0.000 1.111 379 I CB 1.447 39.431 38.000 -0.027 0.000 1.262 379 I HN 0.476 nan 8.210 nan 0.000 0.443 380 C N 4.273 123.391 119.300 -0.304 0.000 2.307 380 C HA 0.595 5.055 4.460 -0.000 0.000 0.340 380 C C 0.815 175.694 174.990 -0.186 0.000 1.275 380 C CA -0.464 58.209 59.018 -0.574 0.000 1.811 380 C CB 0.406 27.555 27.740 -0.986 0.000 2.372 380 C HN 0.775 nan 8.230 nan 0.000 0.531 381 T N 0.535 115.093 114.554 0.006 0.000 2.856 381 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 381 T C 0.191 174.913 174.700 0.036 0.000 1.008 381 T CA -0.299 61.817 62.100 0.026 0.000 0.997 381 T CB 1.620 70.516 68.868 0.046 0.000 0.992 381 T HN 0.885 nan 8.240 nan 0.000 0.454 382 G N 0.559 109.357 108.800 -0.005 0.000 2.527 382 G HA2 0.516 4.476 3.960 -0.000 0.000 0.248 382 G HA3 0.516 4.476 3.960 -0.000 0.000 0.248 382 G C 0.477 175.364 174.900 -0.022 0.000 1.231 382 G CA -0.292 44.788 45.100 -0.033 0.000 0.838 382 G HN 1.023 nan 8.290 nan 0.000 0.570 383 G N -0.475 108.301 108.800 -0.040 0.000 3.227 383 G HA2 0.491 4.451 3.960 -0.000 0.000 0.171 383 G HA3 0.491 4.451 3.960 -0.000 0.000 0.171 383 G C -0.645 174.231 174.900 -0.039 0.000 1.463 383 G CA -0.431 44.646 45.100 -0.039 0.000 1.016 383 G HN 0.522 nan 8.290 nan 0.000 0.594 384 D N -0.785 119.588 120.400 -0.044 0.000 2.498 384 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 384 D C -1.886 174.388 176.300 -0.043 0.000 1.070 384 D CA -0.055 53.916 54.000 -0.048 0.000 0.842 384 D CB 2.770 43.526 40.800 -0.073 0.000 1.361 384 D HN 0.220 nan 8.370 nan 0.000 0.484 385 Y N 1.219 121.410 120.300 -0.180 0.000 2.331 385 Y HA 0.200 4.750 4.550 -0.000 0.000 0.326 385 Y C -0.803 174.908 175.900 -0.314 0.000 1.020 385 Y CA -0.691 57.231 58.100 -0.296 0.000 1.136 385 Y CB 1.298 39.530 38.460 -0.379 0.000 1.157 385 Y HN 0.211 nan 8.280 nan 0.000 0.444 386 S N 5.093 120.249 115.700 -0.906 0.000 2.457 386 S HA 0.475 4.945 4.470 -0.000 0.000 0.289 386 S C -1.004 172.983 174.600 -1.022 0.000 1.163 386 S CA -0.623 57.121 58.200 -0.761 0.000 1.078 386 S CB 0.383 63.080 63.200 -0.839 0.000 0.987 386 S HN 0.466 nan 8.310 nan 0.000 0.482 387 F N 1.959 121.412 119.950 -0.828 0.000 2.499 387 F HA 0.432 4.959 4.527 -0.000 0.000 0.353 387 F C 1.139 176.515 175.800 -0.705 0.000 1.196 387 F CA -1.333 56.181 58.000 -0.811 0.000 1.244 387 F CB -0.510 37.838 39.000 -1.087 0.000 1.577 387 F HN 0.814 nan 8.300 nan 0.000 0.614 388 A N 4.710 127.198 122.820 -0.554 0.000 2.512 388 A HA 0.220 4.540 4.320 -0.000 0.000 0.278 388 A C 0.087 177.911 177.584 0.399 0.000 1.128 388 A CA -0.097 51.722 52.037 -0.363 0.000 0.818 388 A CB -0.810 18.066 19.000 -0.206 0.000 1.044 388 A HN 0.707 nan 8.150 nan 0.000 0.526 389 L N 5.112 126.698 121.223 0.606 0.000 2.268 389 L HA 0.240 4.580 4.340 -0.000 0.000 0.289 389 L C -1.487 175.468 176.870 0.142 0.000 1.064 389 L CA -1.693 53.276 54.840 0.215 0.000 0.824 389 L CB 1.048 43.102 42.059 -0.008 0.000 1.202 389 L HN 0.440 nan 8.230 nan 0.000 0.433 390 P HA -0.195 nan 4.420 nan 0.000 0.219 390 P C -0.148 177.173 177.300 0.036 0.000 1.147 390 P CA 1.087 64.236 63.100 0.082 0.000 0.821 390 P CB 0.088 31.851 31.700 0.105 0.000 0.771 391 V N -1.725 118.188 119.914 -0.001 0.000 2.509 391 V HA 0.700 4.820 4.120 -0.000 0.000 0.289 391 V C 0.284 176.396 176.094 0.031 0.000 1.026 391 V CA -0.031 62.300 62.300 0.052 0.000 0.872 391 V CB 1.144 33.093 31.823 0.211 0.000 1.017 391 V HN 0.337 nan 8.190 nan 0.000 0.436 392 G N 3.765 112.537 108.800 -0.046 0.000 2.353 392 G HA2 0.029 3.989 3.960 -0.000 0.000 0.615 392 G HA3 0.029 3.989 3.960 -0.000 0.000 0.615 392 G C -1.025 173.806 174.900 -0.116 0.000 1.280 392 G CA -0.975 44.101 45.100 -0.040 0.000 1.000 392 G HN 0.516 nan 8.290 nan 0.000 0.516 393 Q N -1.278 118.483 119.800 -0.064 0.000 2.540 393 Q HA 0.131 4.471 4.340 -0.000 0.000 0.256 393 Q C -0.473 175.548 176.000 0.035 0.000 1.084 393 Q CA 0.371 56.138 55.803 -0.060 0.000 0.956 393 Q CB 0.590 29.312 28.738 -0.027 0.000 1.303 393 Q HN 0.516 nan 8.270 nan 0.000 0.509 394 W N 2.220 123.437 121.300 -0.138 0.000 2.294 394 W HA 0.346 5.006 4.660 -0.000 0.000 0.314 394 W C -2.079 174.297 176.519 -0.238 0.000 1.044 394 W CA -2.679 54.556 57.345 -0.184 0.000 1.284 394 W CB 0.757 30.131 29.460 -0.144 0.000 1.231 394 W HN 0.359 nan 8.180 nan 0.000 0.419 395 P HA 0.159 nan 4.420 nan 0.000 0.282 395 P C -0.629 176.476 177.300 -0.325 0.000 1.274 395 P CA -0.067 62.793 63.100 -0.399 0.000 0.770 395 P CB 1.045 32.233 31.700 -0.853 0.000 0.867 396 V N 5.113 124.908 119.914 -0.199 0.000 2.448 396 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 396 V C 0.255 176.301 176.094 -0.078 0.000 1.025 396 V CA -0.719 61.529 62.300 -0.088 0.000 0.859 396 V CB 1.664 33.430 31.823 -0.096 0.000 0.988 396 V HN 0.583 nan 8.190 nan 0.000 0.431 397 M N 4.265 123.897 119.600 0.053 0.000 2.211 397 M HA 0.554 5.034 4.480 -0.000 0.000 0.356 397 M C -0.245 176.043 176.300 -0.021 0.000 1.216 397 M CA 0.664 55.945 55.300 -0.033 0.000 1.134 397 M CB 1.115 33.713 32.600 -0.003 0.000 1.564 397 M HN 0.821 nan 8.290 nan 0.000 0.463 398 T N 2.952 117.484 114.554 -0.037 0.000 2.840 398 T HA 0.733 5.083 4.350 -0.000 0.000 0.317 398 T C -0.524 174.186 174.700 0.018 0.000 1.401 398 T CA 0.506 62.594 62.100 -0.021 0.000 1.028 398 T CB 1.254 70.105 68.868 -0.028 0.000 1.317 398 T HN 1.308 nan 8.240 nan 0.000 0.495 399 G N 0.887 109.697 108.800 0.018 0.000 2.472 399 G HA2 0.483 4.443 3.960 -0.000 0.000 0.205 399 G HA3 0.483 4.443 3.960 -0.000 0.000 0.205 399 G C 0.467 175.419 174.900 0.086 0.000 1.270 399 G CA 0.440 45.571 45.100 0.050 0.000 0.974 399 G HN 2.610 nan 8.290 nan 0.000 0.542 400 G N -1.760 107.127 108.800 0.145 0.000 2.895 400 G HA2 0.561 4.521 3.960 -0.000 0.000 0.686 400 G HA3 0.561 4.521 3.960 -0.000 0.000 0.686 400 G C 0.004 174.963 174.900 0.097 0.000 1.108 400 G CA 0.890 46.106 45.100 0.193 0.000 0.761 400 G HN 3.022 nan 8.290 nan 0.000 0.611 401 A N 0.125 123.010 122.820 0.109 0.000 2.585 401 A HA 1.067 5.387 4.320 -0.000 0.000 0.299 401 A C -0.205 177.422 177.584 0.071 0.000 1.047 401 A CA 0.530 52.603 52.037 0.059 0.000 0.723 401 A CB 1.098 20.133 19.000 0.058 0.000 1.275 401 A HN 2.690 nan 8.150 nan 0.000 0.408 402 V N -0.877 119.049 119.914 0.021 0.000 3.147 402 V HA 0.953 5.073 4.120 -0.000 0.000 0.299 402 V C -0.299 175.782 176.094 -0.021 0.000 1.302 402 V CA -0.087 62.229 62.300 0.028 0.000 1.015 402 V CB 1.457 33.305 31.823 0.041 0.000 1.086 402 V HN 2.023 nan 8.190 nan 0.000 0.437 403 S N 3.086 118.786 115.700 0.001 0.000 2.549 403 S HA 0.916 5.386 4.470 -0.000 0.000 0.297 403 S C -0.896 173.605 174.600 -0.165 0.000 1.115 403 S CA -0.753 57.392 58.200 -0.091 0.000 1.059 403 S CB 1.505 64.686 63.200 -0.032 0.000 1.046 403 S HN 0.898 nan 8.310 nan 0.000 0.506 404 L N 2.498 123.515 121.223 -0.344 0.000 2.325 404 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 404 L C -0.663 175.980 176.870 -0.378 0.000 1.023 404 L CA -0.338 54.351 54.840 -0.251 0.000 0.811 404 L CB 1.127 42.916 42.059 -0.451 0.000 1.249 404 L HN 0.800 nan 8.230 nan 0.000 0.431 405 H N -0.443 118.822 119.070 0.326 0.000 2.782 405 H HA 0.382 4.937 4.556 -0.000 0.000 0.347 405 H C -0.401 175.064 175.328 0.229 0.000 1.038 405 H CA -0.662 55.541 56.048 0.260 0.000 1.255 405 H CB 1.856 31.683 29.762 0.108 0.000 1.623 405 H HN 0.560 nan 8.280 nan 0.000 0.525 406 S N 1.562 117.366 115.700 0.174 0.000 2.593 406 S HA 0.165 4.635 4.470 -0.000 0.000 0.300 406 S C 0.973 175.512 174.600 -0.102 0.000 1.267 406 S CA 0.464 58.544 58.200 -0.200 0.000 1.065 406 S CB 0.098 63.224 63.200 -0.122 0.000 0.807 406 S HN 0.803 nan 8.310 nan 0.000 0.499 407 A N 4.357 127.070 122.820 -0.179 0.000 1.988 407 A HA 0.686 5.006 4.320 -0.000 0.000 0.201 407 A C 0.899 178.448 177.584 -0.058 0.000 1.410 407 A CA 0.599 52.599 52.037 -0.061 0.000 0.832 407 A CB -0.148 18.849 19.000 -0.006 0.000 0.981 407 A HN 1.114 nan 8.150 nan 0.000 0.492 408 G N -1.615 107.119 108.800 -0.109 0.000 2.677 408 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 408 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 408 G C -1.878 172.948 174.900 -0.124 0.000 1.435 408 G CA 0.212 45.259 45.100 -0.088 0.000 0.826 408 G HN 1.004 nan 8.290 nan 0.000 0.491 409 V N 0.362 120.207 119.914 -0.115 0.000 2.709 409 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 409 V C -0.036 175.923 176.094 -0.225 0.000 1.062 409 V CA 0.588 62.755 62.300 -0.222 0.000 0.901 409 V CB 1.771 33.508 31.823 -0.143 0.000 1.003 409 V HN 1.632 nan 8.190 nan 0.000 0.425 410 T N 3.982 118.361 114.554 -0.293 0.000 2.654 410 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 410 T C -0.695 173.887 174.700 -0.196 0.000 1.062 410 T CA -0.947 61.033 62.100 -0.201 0.000 1.041 410 T CB 1.295 70.065 68.868 -0.163 0.000 1.417 410 T HN 0.626 nan 8.240 nan 0.000 0.510 411 L N 2.101 123.250 121.223 -0.123 0.000 2.312 411 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 411 L C 0.452 177.285 176.870 -0.063 0.000 1.070 411 L CA -0.531 54.257 54.840 -0.086 0.000 0.805 411 L CB 1.431 43.455 42.059 -0.058 0.000 1.174 411 L HN 1.093 nan 8.230 nan 0.000 0.434 412 S N 0.948 116.627 115.700 -0.036 0.000 2.752 412 S HA 0.733 5.203 4.470 -0.000 0.000 0.284 412 S C -0.761 173.840 174.600 0.003 0.000 1.189 412 S CA -0.744 57.453 58.200 -0.005 0.000 0.835 412 S CB 2.316 65.518 63.200 0.002 0.000 1.192 412 S HN 0.455 nan 8.310 nan 0.000 0.506 413 T N 1.357 115.921 114.554 0.016 0.000 2.933 413 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 413 T C -1.517 173.133 174.700 -0.084 0.000 1.092 413 T CA -0.684 61.376 62.100 -0.067 0.000 1.008 413 T CB 1.704 70.550 68.868 -0.037 0.000 1.102 413 T HN 0.630 nan 8.240 nan 0.000 0.469 414 Q N 1.665 121.302 119.800 -0.271 0.000 2.290 414 Q HA 0.523 4.863 4.340 -0.000 0.000 0.259 414 Q C -1.327 174.405 176.000 -0.447 0.000 0.941 414 Q CA -0.474 55.193 55.803 -0.226 0.000 0.912 414 Q CB 1.610 30.190 28.738 -0.264 0.000 1.244 414 Q HN 0.530 nan 8.270 nan 0.000 0.441 415 F N 1.250 121.167 119.950 -0.055 0.000 2.403 415 F HA 0.358 4.885 4.527 -0.000 0.000 0.355 415 F C 0.172 175.964 175.800 -0.014 0.000 1.119 415 F CA -0.280 57.688 58.000 -0.053 0.000 1.007 415 F CB 1.898 40.878 39.000 -0.033 0.000 1.194 415 F HN 0.344 nan 8.300 nan 0.000 0.443 416 T N 1.698 116.305 114.554 0.088 0.000 2.930 416 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 416 T C 0.409 175.161 174.700 0.087 0.000 1.052 416 T CA -0.603 61.579 62.100 0.136 0.000 1.017 416 T CB 1.659 70.638 68.868 0.186 0.000 1.137 416 T HN 0.419 nan 8.240 nan 0.000 0.511 417 D N -0.192 120.209 120.400 0.003 0.000 2.310 417 D HA 0.024 4.664 4.640 -0.000 0.000 0.212 417 D C 1.008 177.110 176.300 -0.331 0.000 0.965 417 D CA 1.119 54.987 54.000 -0.220 0.000 0.879 417 D CB -0.102 40.442 40.800 -0.427 0.000 0.921 417 D HN 0.430 nan 8.370 nan 0.000 0.510 418 F N -0.275 119.662 119.950 -0.022 0.000 2.317 418 F HA 0.163 4.690 4.527 -0.000 0.000 0.290 418 F C 1.079 176.811 175.800 -0.113 0.000 1.075 418 F CA -0.119 57.848 58.000 -0.055 0.000 1.380 418 F CB 0.109 39.078 39.000 -0.051 0.000 1.093 418 F HN -0.174 nan 8.300 nan 0.000 0.524 419 V N -2.397 117.531 119.914 0.024 0.000 3.181 419 V HA 0.810 4.930 4.120 -0.000 0.000 0.308 419 V C -0.892 174.998 176.094 -0.339 0.000 1.214 419 V CA -0.891 61.296 62.300 -0.187 0.000 1.053 419 V CB 1.697 33.325 31.823 -0.325 0.000 1.069 419 V HN 0.035 nan 8.190 nan 0.000 0.441 420 S N 1.960 117.376 115.700 -0.473 0.000 2.647 420 S HA 0.840 5.310 4.470 -0.000 0.000 0.300 420 S C -1.066 173.131 174.600 -0.672 0.000 1.129 420 S CA -0.645 57.110 58.200 -0.742 0.000 1.029 420 S CB 0.908 63.695 63.200 -0.689 0.000 1.007 420 S HN 1.003 nan 8.310 nan 0.000 0.484 421 L N 3.055 123.845 121.223 -0.722 0.000 2.406 421 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 421 L C -0.329 176.329 176.870 -0.355 0.000 0.982 421 L CA -0.758 53.669 54.840 -0.688 0.000 0.843 421 L CB 1.437 42.854 42.059 -1.070 0.000 1.225 421 L HN 0.689 nan 8.230 nan 0.000 0.412 422 N N 1.963 120.570 118.700 -0.154 0.000 2.452 422 N HA 0.308 5.048 4.740 -0.000 0.000 0.266 422 N C -0.190 175.444 175.510 0.206 0.000 1.175 422 N CA 0.027 53.079 53.050 0.004 0.000 0.945 422 N CB 0.825 39.330 38.487 0.030 0.000 1.063 422 N HN 0.734 nan 8.380 nan 0.000 0.472 423 S N 2.108 117.899 115.700 0.151 0.000 2.880 423 S HA 0.533 5.003 4.470 -0.000 0.000 0.308 423 S C -1.030 173.656 174.600 0.143 0.000 1.195 423 S CA -0.998 57.360 58.200 0.263 0.000 0.866 423 S CB 0.979 64.268 63.200 0.148 0.000 1.254 423 S HN 0.232 nan 8.310 nan 0.000 0.571 424 L N 1.214 122.515 121.223 0.130 0.000 2.309 424 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 424 L C 0.245 176.908 176.870 -0.345 0.000 1.036 424 L CA -0.702 54.024 54.840 -0.190 0.000 0.806 424 L CB 1.452 43.296 42.059 -0.357 0.000 1.220 424 L HN 0.746 nan 8.230 nan 0.000 0.429 425 R N 2.260 122.495 120.500 -0.442 0.000 2.393 425 R HA 0.469 4.809 4.340 -0.000 0.000 0.310 425 R C -1.575 174.379 176.300 -0.577 0.000 0.968 425 R CA -0.462 55.439 56.100 -0.332 0.000 0.867 425 R CB 0.877 31.068 30.300 -0.181 0.000 1.124 425 R HN 0.336 nan 8.270 nan 0.000 0.450 426 F N 4.407 124.343 119.950 -0.024 0.000 2.311 426 F HA 0.391 4.918 4.527 -0.000 0.000 0.371 426 F C 0.874 176.489 175.800 -0.307 0.000 1.083 426 F CA -0.676 57.218 58.000 -0.176 0.000 1.113 426 F CB 0.850 39.794 39.000 -0.092 0.000 1.349 426 F HN 0.418 nan 8.300 nan 0.000 0.470 427 R N 2.062 122.408 120.500 -0.256 0.000 2.861 427 R HA 0.372 4.712 4.340 -0.000 0.000 0.268 427 R C -1.560 174.526 176.300 -0.357 0.000 1.027 427 R CA 0.422 56.406 56.100 -0.193 0.000 1.163 427 R CB 0.440 30.631 30.300 -0.183 0.000 1.060 427 R HN 0.440 nan 8.270 nan 0.000 0.483 428 F N 0.594 120.647 119.950 0.172 0.000 2.615 428 F HA 0.383 4.910 4.527 -0.000 0.000 0.312 428 F C -0.274 175.458 175.800 -0.113 0.000 1.119 428 F CA -0.727 57.306 58.000 0.054 0.000 0.979 428 F CB 1.851 40.880 39.000 0.048 0.000 1.266 428 F HN 0.388 nan 8.300 nan 0.000 0.444 429 R N 3.289 123.840 120.500 0.085 0.000 2.349 429 R HA 0.693 5.033 4.340 -0.000 0.000 0.299 429 R C -1.173 175.166 176.300 0.065 0.000 1.027 429 R CA -0.772 55.260 56.100 -0.114 0.000 0.958 429 R CB 1.249 31.511 30.300 -0.065 0.000 1.047 429 R HN 0.531 nan 8.270 nan 0.000 0.468 430 L N 2.230 123.441 121.223 -0.019 0.000 2.295 430 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 430 L C -0.164 176.753 176.870 0.079 0.000 1.035 430 L CA -0.680 54.194 54.840 0.058 0.000 0.806 430 L CB 1.921 44.001 42.059 0.034 0.000 1.214 430 L HN 0.587 nan 8.230 nan 0.000 0.426 431 T N 1.344 115.975 114.554 0.129 0.000 2.772 431 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 431 T C 0.076 174.824 174.700 0.079 0.000 0.994 431 T CA -0.637 61.525 62.100 0.102 0.000 0.951 431 T CB 1.481 70.441 68.868 0.152 0.000 0.933 431 T HN 0.384 nan 8.240 nan 0.000 0.447 432 V N 1.686 121.633 119.914 0.054 0.000 2.416 432 V HA 0.201 4.320 4.120 -0.000 0.000 0.260 432 V C 0.579 176.692 176.094 0.032 0.000 1.018 432 V CA -0.409 61.930 62.300 0.065 0.000 1.120 432 V CB -0.686 31.170 31.823 0.055 0.000 1.081 432 V HN 0.658 nan 8.190 nan 0.000 0.474 433 E N 2.817 123.063 120.200 0.076 0.000 2.351 433 E HA 0.157 4.507 4.350 -0.000 0.000 0.255 433 E C 1.042 177.716 176.600 0.123 0.000 1.188 433 E CA -0.383 56.056 56.400 0.065 0.000 0.940 433 E CB 0.845 30.582 29.700 0.062 0.000 1.094 433 E HN 0.787 nan 8.360 nan 0.000 0.474 434 E N 1.205 121.465 120.200 0.100 0.000 2.019 434 E HA -0.124 4.226 4.350 -0.000 0.000 0.208 434 E C -1.566 175.173 176.600 0.231 0.000 1.030 434 E CA 1.083 57.579 56.400 0.160 0.000 0.856 434 E CB -1.717 28.037 29.700 0.090 0.000 0.781 434 E HN 0.232 nan 8.360 nan 0.000 0.471 435 P HA -0.050 nan 4.420 nan 0.000 0.249 435 P C -0.834 176.489 177.300 0.039 0.000 1.140 435 P CA 0.467 63.612 63.100 0.075 0.000 0.803 435 P CB 0.254 31.988 31.700 0.057 0.000 0.745 436 S N 3.878 119.535 115.700 -0.071 0.000 2.601 436 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 436 S C -0.326 174.179 174.600 -0.158 0.000 1.305 436 S CA -0.728 57.284 58.200 -0.313 0.000 1.022 436 S CB 0.025 62.883 63.200 -0.570 0.000 0.940 436 S HN 0.251 nan 8.310 nan 0.000 0.525 437 F N 1.632 121.449 119.950 -0.221 0.000 2.523 437 F HA 0.912 5.439 4.527 -0.000 0.000 0.329 437 F C -0.145 175.552 175.800 -0.172 0.000 1.061 437 F CA -0.682 57.217 58.000 -0.168 0.000 0.967 437 F CB 1.106 40.014 39.000 -0.153 0.000 1.218 437 F HN 0.732 nan 8.300 nan 0.000 0.480 438 S N 0.945 116.807 115.700 0.270 0.000 2.669 438 S HA 0.735 5.205 4.470 -0.000 0.000 0.266 438 S C -1.587 173.010 174.600 -0.005 0.000 1.149 438 S CA -1.071 57.199 58.200 0.117 0.000 0.842 438 S CB 0.874 64.053 63.200 -0.034 0.000 1.160 438 S HN 0.790 nan 8.310 nan 0.000 0.487 439 I N 0.974 121.474 120.570 -0.117 0.000 2.647 439 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 439 I C -0.120 175.870 176.117 -0.212 0.000 1.078 439 I CA -0.619 60.551 61.300 -0.216 0.000 1.048 439 I CB 2.368 40.140 38.000 -0.380 0.000 1.239 439 I HN 0.688 nan 8.210 nan 0.000 0.421 440 T N 3.883 118.318 114.554 -0.198 0.000 2.934 440 T HA 0.030 4.380 4.350 -0.000 0.000 0.306 440 T C 0.855 175.446 174.700 -0.183 0.000 1.042 440 T CA 0.444 62.449 62.100 -0.159 0.000 1.145 440 T CB 0.033 68.826 68.868 -0.126 0.000 0.982 440 T HN 0.645 nan 8.240 nan 0.000 0.544 441 R N 0.354 120.782 120.500 -0.120 0.000 3.875 441 R HA -0.153 4.187 4.340 -0.000 0.000 0.321 441 R C -0.070 176.170 176.300 -0.100 0.000 1.196 441 R CA 1.378 57.423 56.100 -0.092 0.000 0.868 441 R CB -2.083 28.165 30.300 -0.087 0.000 1.333 441 R HN 0.829 nan 8.270 nan 0.000 0.522 442 T N -2.350 112.121 114.554 -0.138 0.000 2.916 442 T HA 0.435 4.784 4.350 -0.000 0.000 0.305 442 T C 0.700 175.338 174.700 -0.103 0.000 1.119 442 T CA -0.341 61.666 62.100 -0.154 0.000 1.008 442 T CB 1.575 70.205 68.868 -0.397 0.000 1.129 442 T HN 0.322 nan 8.240 nan 0.000 0.480 443 R N 2.518 123.001 120.500 -0.027 0.000 2.438 443 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 443 R C 0.582 176.888 176.300 0.010 0.000 1.153 443 R CA 0.577 56.691 56.100 0.023 0.000 1.059 443 R CB -0.481 29.878 30.300 0.098 0.000 0.831 443 R HN 0.409 nan 8.270 nan 0.000 0.487 444 V N 1.998 121.880 119.914 -0.053 0.000 2.356 444 V HA 0.103 4.223 4.120 -0.000 0.000 0.258 444 V C 0.225 176.293 176.094 -0.043 0.000 1.065 444 V CA -0.133 62.154 62.300 -0.021 0.000 0.935 444 V CB 0.907 32.695 31.823 -0.058 0.000 1.061 444 V HN 0.482 nan 8.190 nan 0.000 0.484 445 S N 7.687 123.363 115.700 -0.040 0.000 2.397 445 S HA 0.535 5.005 4.470 -0.000 0.000 0.261 445 S C 0.329 174.840 174.600 -0.149 0.000 1.151 445 S CA -0.863 57.293 58.200 -0.075 0.000 1.022 445 S CB 0.291 63.459 63.200 -0.055 0.000 1.187 445 S HN 0.845 nan 8.310 nan 0.000 0.473 446 R N 0.371 120.754 120.500 -0.194 0.000 2.570 446 R HA 0.518 4.858 4.340 -0.000 0.000 0.277 446 R C -1.443 174.556 176.300 -0.502 0.000 1.039 446 R CA -0.184 55.693 56.100 -0.372 0.000 1.065 446 R CB -0.616 29.490 30.300 -0.324 0.000 0.964 446 R HN 0.414 nan 8.270 nan 0.000 0.428 447 L N 2.627 123.313 121.223 -0.895 0.000 2.545 447 L HA 0.321 4.661 4.340 -0.000 0.000 0.258 447 L C -1.346 174.750 176.870 -1.290 0.000 0.942 447 L CA -0.617 53.656 54.840 -0.944 0.000 0.855 447 L CB 1.735 43.221 42.059 -0.955 0.000 1.374 447 L HN 0.505 nan 8.230 nan 0.000 0.411 448 Y N 0.943 121.013 120.300 -0.383 0.000 2.342 448 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 448 Y C 0.855 176.757 175.900 0.002 0.000 1.067 448 Y CA -0.396 57.594 58.100 -0.183 0.000 1.128 448 Y CB 2.086 40.510 38.460 -0.061 0.000 1.200 448 Y HN 0.689 nan 8.280 nan 0.000 0.464 449 G N 1.868 110.833 108.800 0.275 0.000 2.351 449 G HA2 0.168 4.128 3.960 -0.000 0.000 0.472 449 G HA3 0.168 4.128 3.960 -0.000 0.000 0.472 449 G C -2.451 172.657 174.900 0.347 0.000 1.570 449 G CA -1.275 44.019 45.100 0.323 0.000 0.921 449 G HN 0.548 nan 8.290 nan 0.000 0.674 450 L N 4.150 125.476 121.223 0.171 0.000 2.283 450 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 450 L C -1.680 175.224 176.870 0.057 0.000 1.073 450 L CA -1.820 53.066 54.840 0.077 0.000 0.822 450 L CB 0.830 42.898 42.059 0.015 0.000 1.186 450 L HN 0.410 nan 8.230 nan 0.000 0.436 451 P HA 0.143 nan 4.420 nan 0.000 0.282 451 P C -0.507 176.661 177.300 -0.220 0.000 1.249 451 P CA -0.573 62.396 63.100 -0.219 0.000 0.806 451 P CB 1.395 32.742 31.700 -0.588 0.000 0.984 452 A N 2.425 124.987 122.820 -0.431 0.000 2.236 452 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 452 A C 1.794 179.031 177.584 -0.577 0.000 1.287 452 A CA 0.850 52.314 52.037 -0.954 0.000 0.909 452 A CB -1.301 16.639 19.000 -1.768 0.000 0.839 452 A HN 0.598 nan 8.150 nan 0.000 0.486 453 A N 0.420 122.980 122.820 -0.434 0.000 1.840 453 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 453 A C 1.246 178.617 177.584 -0.355 0.000 1.198 453 A CA 1.419 53.171 52.037 -0.475 0.000 0.608 453 A CB -0.110 18.661 19.000 -0.382 0.000 0.839 453 A HN 0.500 nan 8.150 nan 0.000 0.443 454 N N -1.344 117.225 118.700 -0.219 0.000 2.711 454 N HA 0.295 5.035 4.740 -0.000 0.000 0.263 454 N C -2.638 172.795 175.510 -0.128 0.000 1.667 454 N CA -1.559 51.415 53.050 -0.127 0.000 0.785 454 N CB 0.899 39.356 38.487 -0.049 0.000 1.231 454 N HN -0.099 nan 8.380 nan 0.000 0.503 455 P HA -0.041 nan 4.420 nan 0.000 0.216 455 P C 0.938 178.191 177.300 -0.078 0.000 1.150 455 P CA 1.024 63.972 63.100 -0.254 0.000 0.837 455 P CB 0.428 31.828 31.700 -0.499 0.000 0.786 456 N N -0.771 117.929 118.700 -0.001 0.000 2.142 456 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 456 N C 0.502 175.964 175.510 -0.081 0.000 1.023 456 N CA 1.123 54.179 53.050 0.010 0.000 0.852 456 N CB -1.294 37.173 38.487 -0.032 0.000 0.998 456 N HN 0.113 nan 8.380 nan 0.000 0.424 457 N N -0.085 118.574 118.700 -0.068 0.000 2.681 457 N HA -0.205 4.535 4.740 -0.000 0.000 0.259 457 N C 0.734 176.173 175.510 -0.118 0.000 1.066 457 N CA 1.379 54.385 53.050 -0.074 0.000 0.717 457 N CB -1.302 37.165 38.487 -0.033 0.000 0.885 457 N HN 0.456 nan 8.380 nan 0.000 0.547 458 G N -0.011 108.716 108.800 -0.123 0.000 2.623 458 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.241 458 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.241 458 G C 0.306 175.083 174.900 -0.205 0.000 1.114 458 G CA 1.004 46.020 45.100 -0.140 0.000 0.682 458 G HN 0.763 nan 8.290 nan 0.000 0.524 459 K N 0.774 121.007 120.400 -0.277 0.000 2.527 459 K HA 0.188 4.508 4.320 -0.000 0.000 0.278 459 K C 1.162 177.498 176.600 -0.440 0.000 0.981 459 K CA 0.517 56.556 56.287 -0.413 0.000 1.009 459 K CB 0.690 32.828 32.500 -0.603 0.000 0.895 459 K HN 0.278 nan 8.250 nan 0.000 0.493 460 E N 2.356 122.263 120.200 -0.488 0.000 2.285 460 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 460 E C -0.752 175.543 176.600 -0.509 0.000 0.997 460 E CA 1.144 57.284 56.400 -0.433 0.000 0.845 460 E CB 0.150 29.634 29.700 -0.360 0.000 0.782 460 E HN 0.481 nan 8.360 nan 0.000 0.491 461 Y N -3.854 116.119 120.300 -0.544 0.000 2.661 461 Y HA 0.433 4.983 4.550 -0.000 0.000 0.339 461 Y C -1.827 173.686 175.900 -0.644 0.000 1.186 461 Y CA -1.919 55.794 58.100 -0.644 0.000 1.137 461 Y CB -0.263 37.818 38.460 -0.631 0.000 1.354 461 Y HN -0.241 nan 8.280 nan 0.000 0.469 462 Y N 1.664 121.772 120.300 -0.320 0.000 2.334 462 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 462 Y C 0.344 176.120 175.900 -0.206 0.000 1.130 462 Y CA -0.563 57.325 58.100 -0.354 0.000 1.163 462 Y CB 1.698 39.773 38.460 -0.642 0.000 1.207 462 Y HN 0.756 nan 8.280 nan 0.000 0.471 463 E N 1.512 121.813 120.200 0.168 0.000 2.256 463 E HA 0.775 5.124 4.350 -0.000 0.000 0.267 463 E C -1.887 174.785 176.600 0.121 0.000 0.892 463 E CA -0.763 55.708 56.400 0.119 0.000 0.775 463 E CB 1.991 31.755 29.700 0.106 0.000 1.207 463 E HN 0.440 nan 8.360 nan 0.000 0.420 464 V N 1.829 121.788 119.914 0.075 0.000 2.777 464 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 464 V C -0.685 175.375 176.094 -0.057 0.000 1.112 464 V CA -0.712 61.608 62.300 0.034 0.000 0.917 464 V CB 1.559 33.425 31.823 0.072 0.000 1.018 464 V HN 0.811 nan 8.190 nan 0.000 0.426 465 A N 2.798 125.579 122.820 -0.065 0.000 2.311 465 A HA 1.075 5.395 4.320 -0.000 0.000 0.334 465 A C 0.306 177.833 177.584 -0.094 0.000 1.139 465 A CA 0.122 52.099 52.037 -0.101 0.000 0.830 465 A CB 1.791 20.744 19.000 -0.078 0.000 1.234 465 A HN 1.811 nan 8.150 nan 0.000 0.483 466 G N -0.166 108.572 108.800 -0.104 0.000 2.321 466 G HA2 0.576 4.536 3.960 -0.000 0.000 0.296 466 G HA3 0.576 4.536 3.960 -0.000 0.000 0.296 466 G C -1.241 173.623 174.900 -0.060 0.000 1.287 466 G CA -0.292 44.759 45.100 -0.081 0.000 0.846 466 G HN 1.323 nan 8.290 nan 0.000 0.508 467 R N -1.517 118.969 120.500 -0.023 0.000 2.799 467 R HA 0.873 5.213 4.340 -0.000 0.000 0.270 467 R C -1.188 175.166 176.300 0.090 0.000 1.010 467 R CA -0.938 55.137 56.100 -0.042 0.000 0.916 467 R CB 1.892 32.139 30.300 -0.088 0.000 1.228 467 R HN 1.205 nan 8.270 nan 0.000 0.469 468 F N -1.657 118.323 119.950 0.051 0.000 2.692 468 F HA 0.816 5.343 4.527 -0.000 0.000 0.320 468 F C -1.187 174.650 175.800 0.061 0.000 1.123 468 F CA -1.265 56.782 58.000 0.080 0.000 0.961 468 F CB 2.002 41.088 39.000 0.144 0.000 1.383 468 F HN 0.579 nan 8.300 nan 0.000 0.483 469 S N 1.232 117.212 115.700 0.466 0.000 2.614 469 S HA 0.832 5.302 4.470 -0.000 0.000 0.275 469 S C -1.703 173.076 174.600 0.297 0.000 1.161 469 S CA -0.517 57.861 58.200 0.296 0.000 0.969 469 S CB 1.014 64.292 63.200 0.130 0.000 1.059 469 S HN 1.284 nan 8.310 nan 0.000 0.482 470 L N 2.092 123.481 121.223 0.276 0.000 2.622 470 L HA 0.769 5.109 4.340 -0.000 0.000 0.258 470 L C -1.707 175.257 176.870 0.155 0.000 0.996 470 L CA -0.836 54.108 54.840 0.173 0.000 0.858 470 L CB 1.366 43.495 42.059 0.117 0.000 1.449 470 L HN 0.557 nan 8.230 nan 0.000 0.411 471 I N 1.516 122.152 120.570 0.111 0.000 2.411 471 I HA 0.526 4.696 4.170 -0.000 0.000 0.284 471 I C -0.326 175.871 176.117 0.132 0.000 1.012 471 I CA -0.409 60.952 61.300 0.101 0.000 1.119 471 I CB 1.785 39.819 38.000 0.057 0.000 1.261 471 I HN 0.745 nan 8.210 nan 0.000 0.448 472 S N 6.660 122.481 115.700 0.202 0.000 2.437 472 S HA 0.451 4.921 4.470 -0.000 0.000 0.305 472 S C -0.636 174.110 174.600 0.244 0.000 1.109 472 S CA -0.644 57.693 58.200 0.228 0.000 1.099 472 S CB 1.106 64.458 63.200 0.253 0.000 1.004 472 S HN 0.476 nan 8.310 nan 0.000 0.475 473 L N 7.905 129.281 121.223 0.255 0.000 2.385 473 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 473 L C -0.878 176.241 176.870 0.414 0.000 1.125 473 L CA 0.323 55.341 54.840 0.296 0.000 0.890 473 L CB -0.129 42.056 42.059 0.210 0.000 1.251 473 L HN 0.467 nan 8.230 nan 0.000 0.445 474 V N 6.461 126.554 119.914 0.299 0.000 2.994 474 V HA 0.601 4.721 4.120 -0.000 0.000 0.318 474 V C -1.975 174.044 176.094 -0.125 0.000 1.085 474 V CA -1.824 60.548 62.300 0.120 0.000 0.998 474 V CB 1.832 33.742 31.823 0.145 0.000 1.063 474 V HN 0.580 nan 8.190 nan 0.000 0.447 475 P HA 0.104 nan 4.420 nan 0.000 0.271 475 P C 0.684 177.833 177.300 -0.253 0.000 1.244 475 P CA 0.232 62.855 63.100 -0.794 0.000 0.793 475 P CB 0.516 31.683 31.700 -0.887 0.000 0.984 476 S N -0.135 115.459 115.700 -0.177 0.000 2.377 476 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 476 S C 1.057 175.679 174.600 0.038 0.000 1.030 476 S CA 0.636 58.830 58.200 -0.010 0.000 0.970 476 S CB -0.763 62.451 63.200 0.024 0.000 0.830 476 S HN 0.460 nan 8.310 nan 0.000 0.473 477 N N 2.107 120.866 118.700 0.097 0.000 2.671 477 N HA -0.009 4.731 4.740 -0.000 0.000 0.274 477 N C 0.091 175.688 175.510 0.145 0.000 1.188 477 N CA 0.078 53.193 53.050 0.107 0.000 1.065 477 N CB 0.109 38.618 38.487 0.038 0.000 1.415 477 N HN 0.253 nan 8.380 nan 0.000 0.511 478 D N 1.296 121.747 120.400 0.085 0.000 2.170 478 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 478 D C 0.947 177.293 176.300 0.076 0.000 1.004 478 D CA 1.291 55.342 54.000 0.085 0.000 0.860 478 D CB 0.065 40.907 40.800 0.070 0.000 0.931 478 D HN 0.594 nan 8.370 nan 0.000 0.448 479 D N -0.944 119.470 120.400 0.023 0.000 2.357 479 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 479 D C 0.364 176.654 176.300 -0.016 0.000 0.973 479 D CA 0.301 54.288 54.000 -0.021 0.000 0.912 479 D CB -0.159 40.595 40.800 -0.077 0.000 0.900 479 D HN 0.194 nan 8.370 nan 0.000 0.501 480 Y N 0.572 120.847 120.300 -0.042 0.000 2.379 480 Y HA 0.192 4.742 4.550 -0.000 0.000 0.354 480 Y C 1.092 176.975 175.900 -0.028 0.000 1.269 480 Y CA 0.656 58.727 58.100 -0.048 0.000 1.532 480 Y CB 0.347 38.754 38.460 -0.088 0.000 1.371 480 Y HN -0.061 nan 8.280 nan 0.000 0.666 481 Q N -0.508 119.425 119.800 0.223 0.000 2.472 481 Q HA 0.393 4.733 4.340 -0.000 0.000 0.281 481 Q C -1.816 174.242 176.000 0.097 0.000 0.997 481 Q CA -0.704 55.169 55.803 0.117 0.000 0.828 481 Q CB 2.034 30.816 28.738 0.074 0.000 1.443 481 Q HN 0.667 nan 8.270 nan 0.000 0.390 482 T N 2.639 117.227 114.554 0.057 0.000 2.885 482 T HA 0.520 4.869 4.350 -0.000 0.000 0.285 482 T C -2.592 172.111 174.700 0.005 0.000 1.019 482 T CA -1.198 60.919 62.100 0.029 0.000 1.010 482 T CB 1.390 70.267 68.868 0.016 0.000 1.022 482 T HN 0.402 nan 8.240 nan 0.000 0.466 483 P HA 0.187 nan 4.420 nan 0.000 0.260 483 P C 0.200 177.457 177.300 -0.070 0.000 1.185 483 P CA 0.203 63.287 63.100 -0.027 0.000 0.763 483 P CB 0.470 32.160 31.700 -0.017 0.000 0.776 484 I N 1.925 122.438 120.570 -0.095 0.000 4.124 484 I HA 0.039 4.209 4.170 -0.000 0.000 0.311 484 I C 0.419 176.414 176.117 -0.203 0.000 1.259 484 I CA 0.301 61.492 61.300 -0.183 0.000 1.315 484 I CB 0.398 38.277 38.000 -0.201 0.000 1.223 484 I HN 0.320 nan 8.210 nan 0.000 0.441 485 T N 0.014 114.493 114.554 -0.125 0.000 2.909 485 T HA 0.358 4.708 4.350 -0.000 0.000 0.289 485 T C -0.129 174.532 174.700 -0.066 0.000 1.005 485 T CA -0.604 61.442 62.100 -0.091 0.000 1.084 485 T CB 1.345 70.186 68.868 -0.044 0.000 0.975 485 T HN 0.049 nan 8.240 nan 0.000 0.509 486 N N 0.415 119.087 118.700 -0.046 0.000 2.471 486 N HA 0.673 5.413 4.740 -0.000 0.000 0.288 486 N C -1.071 174.417 175.510 -0.036 0.000 1.220 486 N CA -0.933 52.099 53.050 -0.029 0.000 0.893 486 N CB 2.046 40.525 38.487 -0.014 0.000 1.256 486 N HN 0.872 nan 8.380 nan 0.000 0.534 487 S N -1.096 114.582 115.700 -0.036 0.000 2.423 487 S HA 0.362 4.832 4.470 -0.000 0.000 0.213 487 S C -1.008 173.564 174.600 -0.047 0.000 1.131 487 S CA -0.830 57.337 58.200 -0.056 0.000 1.155 487 S CB -0.348 62.829 63.200 -0.038 0.000 1.202 487 S HN 0.175 nan 8.310 nan 0.000 0.441 488 V N 2.247 122.121 119.914 -0.067 0.000 2.481 488 V HA 0.637 4.757 4.120 -0.000 0.000 0.286 488 V C 0.303 176.364 176.094 -0.055 0.000 1.042 488 V CA -0.432 61.839 62.300 -0.049 0.000 0.928 488 V CB 1.503 33.302 31.823 -0.041 0.000 0.986 488 V HN 0.893 nan 8.190 nan 0.000 0.462 489 T N 3.377 117.905 114.554 -0.042 0.000 3.741 489 T HA 0.232 4.582 4.350 -0.000 0.000 0.242 489 T C -0.375 174.303 174.700 -0.036 0.000 1.042 489 T CA 0.005 62.082 62.100 -0.039 0.000 1.278 489 T CB 0.684 69.532 68.868 -0.032 0.000 0.994 489 T HN 0.437 nan 8.240 nan 0.000 0.594 490 V N 1.888 121.777 119.914 -0.041 0.000 2.837 490 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 490 V C -0.141 175.931 176.094 -0.036 0.000 1.059 490 V CA -0.633 61.642 62.300 -0.042 0.000 1.004 490 V CB 0.915 32.705 31.823 -0.056 0.000 1.045 490 V HN 0.626 nan 8.190 nan 0.000 0.465 491 R N 3.283 123.763 120.500 -0.034 0.000 3.261 491 R HA -0.137 4.203 4.340 -0.000 0.000 0.257 491 R C 0.960 177.246 176.300 -0.022 0.000 1.014 491 R CA 0.698 56.781 56.100 -0.028 0.000 0.681 491 R CB -1.850 28.434 30.300 -0.027 0.000 1.155 491 R HN 0.881 nan 8.270 nan 0.000 0.424 492 Q N 0.701 120.488 119.800 -0.021 0.000 2.181 492 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 492 Q C 1.612 177.604 176.000 -0.014 0.000 0.980 492 Q CA 2.198 57.990 55.803 -0.017 0.000 0.862 492 Q CB 0.009 28.738 28.738 -0.016 0.000 0.905 492 Q HN 0.646 nan 8.270 nan 0.000 0.429 493 D N 0.352 120.743 120.400 -0.014 0.000 2.104 493 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 493 D C 2.061 178.355 176.300 -0.010 0.000 0.994 493 D CA 0.975 54.968 54.000 -0.011 0.000 0.830 493 D CB -0.810 39.983 40.800 -0.011 0.000 0.959 493 D HN 0.230 nan 8.370 nan 0.000 0.452 494 L N 0.401 121.617 121.223 -0.012 0.000 1.955 494 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 494 L C 2.873 179.738 176.870 -0.009 0.000 1.072 494 L CA 1.850 56.684 54.840 -0.010 0.000 0.755 494 L CB -0.783 41.269 42.059 -0.012 0.000 0.888 494 L HN 0.126 nan 8.230 nan 0.000 0.432 495 E N 0.366 120.559 120.200 -0.011 0.000 2.113 495 E HA -0.356 3.994 4.350 -0.000 0.000 0.210 495 E C 2.277 178.874 176.600 -0.006 0.000 1.040 495 E CA 2.182 58.577 56.400 -0.009 0.000 0.847 495 E CB -0.057 29.636 29.700 -0.012 0.000 0.755 495 E HN 0.274 nan 8.360 nan 0.000 0.459 496 R N 0.068 120.565 120.500 -0.005 0.000 2.082 496 R HA -0.208 4.132 4.340 -0.000 0.000 0.228 496 R C 2.579 178.879 176.300 0.000 0.000 1.140 496 R CA 2.185 58.283 56.100 -0.002 0.000 0.920 496 R CB -0.284 30.014 30.300 -0.003 0.000 0.828 496 R HN 0.247 nan 8.270 nan 0.000 0.430 497 Q N 0.224 120.024 119.800 -0.001 0.000 2.156 497 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 497 Q C 2.164 178.165 176.000 0.001 0.000 0.995 497 Q CA 2.054 57.857 55.803 -0.000 0.000 0.877 497 Q CB -0.362 28.374 28.738 -0.003 0.000 0.920 497 Q HN 0.328 nan 8.270 nan 0.000 0.416 498 L N 0.347 121.568 121.223 -0.003 0.000 1.961 498 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 498 L C 2.169 179.041 176.870 0.003 0.000 1.072 498 L CA 2.579 57.415 54.840 -0.006 0.000 0.749 498 L CB -1.339 40.714 42.059 -0.010 0.000 0.889 498 L HN 0.186 nan 8.230 nan 0.000 0.432 499 G N -1.043 107.760 108.800 0.005 0.000 2.556 499 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 499 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 499 G C 1.471 176.384 174.900 0.021 0.000 1.156 499 G CA 1.070 46.178 45.100 0.013 0.000 0.766 499 G HN 0.615 nan 8.290 nan 0.000 0.583 500 E N -0.554 119.656 120.200 0.017 0.000 2.204 500 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 500 E C 2.325 178.945 176.600 0.034 0.000 0.990 500 E CA 0.517 56.930 56.400 0.022 0.000 0.821 500 E CB -0.074 29.635 29.700 0.015 0.000 0.750 500 E HN 0.403 nan 8.360 nan 0.000 0.477 501 L N 0.854 122.096 121.223 0.032 0.000 2.162 501 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 501 L C 2.234 179.155 176.870 0.085 0.000 1.086 501 L CA 1.370 56.236 54.840 0.044 0.000 0.778 501 L CB -0.274 41.793 42.059 0.013 0.000 0.928 501 L HN -0.132 nan 8.230 nan 0.000 0.446 502 R N 0.385 120.926 120.500 0.068 0.000 2.103 502 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 502 R C 1.933 178.331 176.300 0.164 0.000 1.142 502 R CA 1.798 57.965 56.100 0.112 0.000 0.960 502 R CB -0.677 29.663 30.300 0.067 0.000 0.858 502 R HN 0.456 nan 8.270 nan 0.000 0.439 503 E N 1.058 121.317 120.200 0.098 0.000 1.997 503 E HA -0.205 4.144 4.350 -0.000 0.000 0.201 503 E C 1.911 178.559 176.600 0.080 0.000 1.011 503 E CA 1.739 58.182 56.400 0.072 0.000 0.847 503 E CB -0.618 29.108 29.700 0.044 0.000 0.787 503 E HN 0.524 nan 8.360 nan 0.000 0.472 504 E N -0.041 120.204 120.200 0.076 0.000 2.197 504 E HA -0.241 4.109 4.350 -0.000 0.000 0.205 504 E C 1.931 178.589 176.600 0.097 0.000 1.029 504 E CA 1.300 57.741 56.400 0.069 0.000 0.828 504 E CB -0.348 29.394 29.700 0.071 0.000 0.737 504 E HN 0.147 nan 8.360 nan 0.000 0.464 505 F N 2.207 122.156 119.950 -0.001 0.000 2.022 505 F HA -0.176 4.351 4.527 -0.000 0.000 0.293 505 F C 1.935 177.734 175.800 -0.001 0.000 1.142 505 F CA 1.727 59.726 58.000 -0.001 0.000 1.177 505 F CB -0.588 38.411 39.000 -0.001 0.000 0.982 505 F HN -0.136 nan 8.300 nan 0.000 0.473 506 N N 0.814 119.474 118.700 -0.066 0.000 2.069 506 N HA -0.275 4.465 4.740 -0.000 0.000 0.196 506 N C 1.913 177.295 175.510 -0.212 0.000 1.024 506 N CA 1.984 54.925 53.050 -0.183 0.000 0.869 506 N CB -0.996 37.493 38.487 0.004 0.000 1.035 506 N HN 0.490 nan 8.380 nan 0.000 0.434 507 A N 0.632 123.383 122.820 -0.115 0.000 1.849 507 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 507 A C 2.281 179.786 177.584 -0.131 0.000 1.202 507 A CA 1.712 53.695 52.037 -0.090 0.000 0.629 507 A CB -1.161 17.814 19.000 -0.041 0.000 0.834 507 A HN 0.306 nan 8.150 nan 0.000 0.447 508 L N -0.203 120.933 121.223 -0.146 0.000 2.012 508 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 508 L C 2.658 179.392 176.870 -0.228 0.000 1.073 508 L CA 2.600 57.352 54.840 -0.146 0.000 0.748 508 L CB -0.646 41.353 42.059 -0.101 0.000 0.891 508 L HN 0.417 nan 8.230 nan 0.000 0.431 509 S N -1.052 114.380 115.700 -0.446 0.000 2.380 509 S HA -0.378 4.092 4.470 -0.000 0.000 0.229 509 S C 2.081 176.532 174.600 -0.248 0.000 1.043 509 S CA 2.031 59.944 58.200 -0.479 0.000 1.038 509 S CB -0.471 62.223 63.200 -0.843 0.000 0.872 509 S HN 0.705 nan 8.310 nan 0.000 0.456 510 Q N 0.392 120.069 119.800 -0.205 0.000 2.014 510 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 510 Q C 1.959 177.905 176.000 -0.090 0.000 0.993 510 Q CA 1.918 57.649 55.803 -0.120 0.000 0.850 510 Q CB -0.336 28.347 28.738 -0.092 0.000 0.916 510 Q HN 0.549 nan 8.270 nan 0.000 0.417 511 E N 0.500 120.649 120.200 -0.085 0.000 2.081 511 E HA -0.285 4.065 4.350 -0.000 0.000 0.235 511 E C 2.086 178.655 176.600 -0.051 0.000 1.043 511 E CA 2.068 58.432 56.400 -0.059 0.000 0.924 511 E CB -0.979 28.688 29.700 -0.055 0.000 0.821 511 E HN 0.536 nan 8.360 nan 0.000 0.517 512 I N 1.532 122.070 120.570 -0.054 0.000 2.093 512 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 512 I C 2.570 178.666 176.117 -0.036 0.000 1.026 512 I CA 1.963 63.240 61.300 -0.039 0.000 1.295 512 I CB -0.763 37.214 38.000 -0.039 0.000 1.007 512 I HN 0.124 nan 8.210 nan 0.000 0.401 513 A N -0.444 122.347 122.820 -0.049 0.000 2.148 513 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 513 A C 2.194 179.760 177.584 -0.030 0.000 1.161 513 A CA 2.476 54.490 52.037 -0.039 0.000 0.662 513 A CB -0.574 18.394 19.000 -0.053 0.000 0.799 513 A HN 0.578 nan 8.150 nan 0.000 0.466 514 M N -2.795 116.786 119.600 -0.032 0.000 2.538 514 M HA 0.297 4.777 4.480 -0.000 0.000 0.259 514 M C 1.918 178.207 176.300 -0.019 0.000 1.217 514 M CA 1.291 56.576 55.300 -0.024 0.000 1.131 514 M CB -0.217 32.367 32.600 -0.027 0.000 1.382 514 M HN 0.140 nan 8.290 nan 0.000 0.520 515 S N 0.213 115.901 115.700 -0.020 0.000 2.357 515 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 515 S C 1.764 176.357 174.600 -0.011 0.000 1.031 515 S CA 1.573 59.764 58.200 -0.015 0.000 0.982 515 S CB -0.272 62.918 63.200 -0.016 0.000 0.853 515 S HN 0.670 nan 8.310 nan 0.000 0.458 516 Q N 0.354 120.147 119.800 -0.011 0.000 1.998 516 Q HA -0.211 4.129 4.340 -0.000 0.000 0.209 516 Q C 2.030 178.027 176.000 -0.005 0.000 1.002 516 Q CA 1.859 57.658 55.803 -0.007 0.000 0.858 516 Q CB -0.497 28.237 28.738 -0.007 0.000 0.932 516 Q HN 0.424 nan 8.270 nan 0.000 0.416 517 L N 0.687 121.906 121.223 -0.007 0.000 2.450 517 L HA -0.143 4.197 4.340 -0.000 0.000 0.225 517 L C 1.784 178.651 176.870 -0.004 0.000 1.145 517 L CA 1.169 56.006 54.840 -0.005 0.000 0.801 517 L CB -0.226 41.829 42.059 -0.007 0.000 0.924 517 L HN 0.364 nan 8.230 nan 0.000 0.447 518 I N -1.508 119.059 120.570 -0.005 0.000 2.803 518 I HA -0.167 4.003 4.170 -0.000 0.000 0.227 518 I C 1.911 178.027 176.117 -0.003 0.000 1.053 518 I CA 0.742 62.040 61.300 -0.004 0.000 1.413 518 I CB -0.428 37.569 38.000 -0.005 0.000 1.247 518 I HN 0.099 nan 8.210 nan 0.000 0.423 519 D N 1.383 121.781 120.400 -0.002 0.000 2.558 519 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 519 D C 2.091 178.391 176.300 -0.000 0.000 1.047 519 D CA 1.717 55.716 54.000 -0.001 0.000 0.880 519 D CB -0.816 39.983 40.800 -0.000 0.000 0.926 519 D HN 0.316 nan 8.370 nan 0.000 0.465 520 L N -0.055 121.168 121.223 0.000 0.000 2.046 520 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 520 L C 2.343 179.213 176.870 0.001 0.000 1.077 520 L CA 1.407 56.248 54.840 0.001 0.000 0.747 520 L CB -0.482 41.578 42.059 0.002 0.000 0.896 520 L HN 0.044 nan 8.230 nan 0.000 0.432 521 A N -1.389 121.430 122.820 -0.000 0.000 2.251 521 A HA 0.181 4.501 4.320 -0.000 0.000 0.209 521 A C 2.000 179.583 177.584 -0.000 0.000 1.187 521 A CA 0.421 52.458 52.037 -0.000 0.000 0.823 521 A CB 0.050 19.049 19.000 -0.001 0.000 0.846 521 A HN 0.354 nan 8.150 nan 0.000 0.486 522 L N -2.030 119.193 121.223 -0.000 0.000 2.588 522 L HA 0.367 4.707 4.340 -0.000 0.000 0.194 522 L C 0.274 177.144 176.870 -0.000 0.000 1.070 522 L CA 0.071 54.910 54.840 -0.001 0.000 0.852 522 L CB -0.132 41.926 42.059 -0.001 0.000 1.199 522 L HN 0.325 nan 8.230 nan 0.000 0.486 523 L N 0.000 121.223 121.223 0.000 0.000 2.949 523 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 523 L CA 0.000 54.840 54.840 0.001 0.000 0.813 523 L CB 0.000 42.060 42.059 0.001 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502