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_D DATA FIRST_RESID 254 DATA SEQUENCE IVVSKTSLWK EMQYNRDITI RFKFASSIVK SGGLGYKWSE ISFKPANYQY DATA SEQUENCE TYTRDGEEVT AHTTCSVNGM NDFNFNGGSL PTDFVISRYE VIKENSYVYV DATA SEQUENCE DYWDDSQAFR NMVYVRSLAA NLNSVICTGG DYSFALPVGQ WPVMTGGAVS DATA SEQUENCE LHSAGVTLST QFTDFVSLNS LRFRFRLTVE EPSFSITRTR VSRLYGLPAA DATA SEQUENCE NPNNGKEYYE VAGRFSLISL VPSNDDYQTP ITNSVTVRQD LERQLGELRE DATA SEQUENCE EFNALSQEIA MSQLIDL 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 254 I HA 0.000 nan 4.170 nan 0.000 0.288 254 I C 0.000 176.025 176.117 -0.154 0.000 1.063 254 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 254 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 255 V N 3.998 123.852 119.914 -0.099 0.000 2.617 255 V HA 0.414 4.534 4.120 0.000 0.000 0.298 255 V C 0.465 176.525 176.094 -0.058 0.000 1.048 255 V CA -0.267 61.984 62.300 -0.083 0.000 0.964 255 V CB 1.687 33.481 31.823 -0.048 0.000 1.004 255 V HN 0.625 nan 8.190 nan 0.000 0.466 256 V N 1.275 121.163 119.914 -0.043 0.000 2.948 256 V HA 0.265 4.385 4.120 0.000 0.000 0.234 256 V C 0.524 176.612 176.094 -0.009 0.000 1.205 256 V CA 0.454 62.739 62.300 -0.026 0.000 1.234 256 V CB 0.777 32.587 31.823 -0.023 0.000 1.020 256 V HN 0.779 nan 8.190 nan 0.000 0.491 257 S N -0.340 115.361 115.700 0.003 0.000 2.569 257 S HA 0.669 5.139 4.470 0.000 0.000 0.280 257 S C -0.857 173.761 174.600 0.031 0.000 1.111 257 S CA -0.626 57.582 58.200 0.013 0.000 0.887 257 S CB 2.674 65.881 63.200 0.013 0.000 1.095 257 S HN 0.348 nan 8.310 nan 0.000 0.476 258 K N 1.788 122.209 120.400 0.034 0.000 2.705 258 K HA 0.321 4.641 4.320 0.000 0.000 0.238 258 K C -1.275 175.359 176.600 0.058 0.000 0.996 258 K CA -0.095 56.222 56.287 0.051 0.000 1.007 258 K CB 1.365 33.886 32.500 0.035 0.000 1.206 258 K HN 0.591 nan 8.250 nan 0.000 0.488 259 T N 1.809 116.415 114.554 0.086 0.000 2.733 259 T HA 0.150 4.500 4.350 0.000 0.000 0.294 259 T C 0.967 175.736 174.700 0.115 0.000 0.956 259 T CA 0.142 62.291 62.100 0.081 0.000 0.987 259 T CB 0.771 69.679 68.868 0.066 0.000 0.920 259 T HN 0.673 nan 8.240 nan 0.000 0.470 260 S N 4.256 120.005 115.700 0.083 0.000 2.360 260 S HA -0.276 4.194 4.470 0.000 0.000 0.441 260 S C 1.525 176.186 174.600 0.102 0.000 1.096 260 S CA 2.409 60.658 58.200 0.082 0.000 2.457 260 S CB -0.992 62.252 63.200 0.073 0.000 1.862 260 S HN 0.806 nan 8.310 nan 0.000 0.512 261 L N -1.140 120.177 121.223 0.155 0.000 2.612 261 L HA 0.222 4.562 4.340 0.000 0.000 0.230 261 L C -0.375 176.546 176.870 0.086 0.000 1.140 261 L CA 0.036 54.961 54.840 0.141 0.000 0.896 261 L CB -0.026 42.153 42.059 0.200 0.000 1.065 261 L HN 0.365 nan 8.230 nan 0.000 0.447 262 W N 0.654 121.947 121.300 -0.012 0.000 3.129 262 W HA 0.384 5.044 4.660 0.000 0.000 0.333 262 W C -0.541 175.969 176.519 -0.015 0.000 1.141 262 W CA -0.903 56.427 57.345 -0.026 0.000 1.224 262 W CB 1.430 30.860 29.460 -0.050 0.000 1.393 262 W HN -0.226 nan 8.180 nan 0.000 0.499 263 K N 1.053 121.564 120.400 0.186 0.000 2.371 263 K HA 0.659 4.979 4.320 0.000 0.000 0.251 263 K C -1.018 175.670 176.600 0.146 0.000 0.934 263 K CA -0.968 55.395 56.287 0.125 0.000 0.798 263 K CB 2.870 35.404 32.500 0.056 0.000 1.204 263 K HN 0.450 nan 8.250 nan 0.000 0.427 264 E N 4.975 125.233 120.200 0.097 0.000 2.121 264 E HA 0.219 4.569 4.350 0.000 0.000 0.255 264 E C -1.026 175.581 176.600 0.012 0.000 0.906 264 E CA -0.495 55.954 56.400 0.081 0.000 0.745 264 E CB 0.839 30.575 29.700 0.059 0.000 1.155 264 E HN 0.565 nan 8.360 nan 0.000 0.424 265 M N 2.671 122.262 119.600 -0.016 0.000 2.472 265 M HA 0.261 4.741 4.480 0.000 0.000 0.331 265 M C -0.364 175.781 176.300 -0.258 0.000 1.170 265 M CA -0.747 54.426 55.300 -0.212 0.000 1.009 265 M CB 2.162 34.501 32.600 -0.436 0.000 1.672 265 M HN 0.388 nan 8.290 nan 0.000 0.453 266 Q N 2.243 121.867 119.800 -0.293 0.000 2.340 266 Q HA 0.333 4.673 4.340 0.000 0.000 0.259 266 Q C -2.010 173.831 176.000 -0.265 0.000 0.964 266 Q CA -0.335 55.375 55.803 -0.155 0.000 0.900 266 Q CB 0.906 29.599 28.738 -0.074 0.000 1.228 266 Q HN 0.567 nan 8.270 nan 0.000 0.449 267 Y N 2.858 123.195 120.300 0.061 0.000 2.335 267 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 267 Y C -0.113 175.822 175.900 0.058 0.000 0.987 267 Y CA -0.718 57.419 58.100 0.062 0.000 1.140 267 Y CB 1.211 39.722 38.460 0.086 0.000 1.173 267 Y HN 0.508 nan 8.280 nan 0.000 0.486 268 N N 5.292 124.009 118.700 0.027 0.000 2.483 268 N HA 0.441 5.181 4.740 0.000 0.000 0.267 268 N C -0.662 174.652 175.510 -0.327 0.000 0.998 268 N CA -0.664 52.276 53.050 -0.184 0.000 0.918 268 N CB 1.602 40.025 38.487 -0.106 0.000 1.215 268 N HN 0.520 nan 8.380 nan 0.000 0.500 269 R N 0.692 120.726 120.500 -0.776 0.000 2.836 269 R HA 0.497 4.837 4.340 0.000 0.000 0.269 269 R C -1.057 174.934 176.300 -0.514 0.000 1.010 269 R CA -0.657 55.122 56.100 -0.535 0.000 0.930 269 R CB 1.537 31.625 30.300 -0.353 0.000 1.218 269 R HN 0.415 nan 8.270 nan 0.000 0.473 270 D N 1.867 122.142 120.400 -0.209 0.000 2.256 270 D HA 0.551 5.191 4.640 0.000 0.000 0.246 270 D C 0.198 176.482 176.300 -0.026 0.000 1.042 270 D CA -0.336 53.590 54.000 -0.124 0.000 0.841 270 D CB 2.058 42.808 40.800 -0.083 0.000 1.223 270 D HN 0.405 nan 8.370 nan 0.000 0.470 271 I N -2.510 118.034 120.570 -0.043 0.000 3.074 271 I HA 0.580 4.750 4.170 0.000 0.000 0.310 271 I C -0.828 175.144 176.117 -0.243 0.000 1.153 271 I CA -0.759 60.523 61.300 -0.029 0.000 0.993 271 I CB 2.572 40.563 38.000 -0.015 0.000 1.237 271 I HN -0.025 nan 8.210 nan 0.000 0.443 272 T N 4.469 118.759 114.554 -0.440 0.000 2.809 272 T HA 0.557 4.907 4.350 0.000 0.000 0.296 272 T C -0.210 174.398 174.700 -0.153 0.000 1.015 272 T CA -0.156 61.636 62.100 -0.514 0.000 0.954 272 T CB 0.698 68.945 68.868 -1.036 0.000 0.950 272 T HN 0.367 nan 8.240 nan 0.000 0.450 273 I N 4.217 124.741 120.570 -0.077 0.000 2.291 273 I HA 0.340 4.510 4.170 0.000 0.000 0.290 273 I C 0.512 176.751 176.117 0.204 0.000 1.050 273 I CA -0.500 60.897 61.300 0.161 0.000 1.245 273 I CB 0.457 38.509 38.000 0.086 0.000 1.405 273 I HN 0.300 nan 8.210 nan 0.000 0.478 274 R N 7.046 127.621 120.500 0.124 0.000 2.338 274 R HA 0.679 5.019 4.340 0.000 0.000 0.317 274 R C -0.896 175.722 176.300 0.530 0.000 0.968 274 R CA -0.501 55.527 56.100 -0.120 0.000 0.849 274 R CB 1.457 31.055 30.300 -1.171 0.000 1.128 274 R HN 0.526 nan 8.270 nan 0.000 0.448 275 F N -0.553 119.574 119.950 0.295 0.000 2.692 275 F HA 0.730 5.257 4.527 0.000 0.000 0.320 275 F C -0.751 175.120 175.800 0.117 0.000 1.123 275 F CA -1.237 56.936 58.000 0.289 0.000 0.961 275 F CB 1.681 40.783 39.000 0.170 0.000 1.383 275 F HN 0.226 nan 8.300 nan 0.000 0.483 276 K N -0.153 120.328 120.400 0.134 0.000 2.318 276 K HA 0.700 5.020 4.320 0.000 0.000 0.265 276 K C -2.114 174.499 176.600 0.021 0.000 1.055 276 K CA -0.736 55.549 56.287 -0.003 0.000 0.896 276 K CB 2.200 34.661 32.500 -0.065 0.000 1.479 276 K HN 0.656 nan 8.250 nan 0.000 0.449 277 F N 0.032 120.114 119.950 0.220 0.000 2.618 277 F HA 0.764 5.291 4.527 0.000 0.000 0.332 277 F C -0.429 175.474 175.800 0.172 0.000 1.061 277 F CA -0.603 57.548 58.000 0.253 0.000 0.974 277 F CB 2.374 41.546 39.000 0.287 0.000 1.310 277 F HN 0.550 nan 8.300 nan 0.000 0.491 278 A N 0.660 123.738 122.820 0.430 0.000 2.549 278 A HA 0.780 5.100 4.320 0.000 0.000 0.297 278 A C -1.488 176.192 177.584 0.160 0.000 1.061 278 A CA -0.599 51.579 52.037 0.234 0.000 0.690 278 A CB 1.518 20.634 19.000 0.194 0.000 1.287 278 A HN 0.828 nan 8.150 nan 0.000 0.402 279 S N 0.359 116.080 115.700 0.036 0.000 2.572 279 S HA 0.694 5.164 4.470 0.000 0.000 0.274 279 S C -0.667 173.892 174.600 -0.068 0.000 1.150 279 S CA -0.547 57.601 58.200 -0.087 0.000 0.944 279 S CB 1.451 64.501 63.200 -0.250 0.000 1.071 279 S HN 0.797 nan 8.310 nan 0.000 0.479 280 S N 2.424 118.090 115.700 -0.056 0.000 2.475 280 S HA 0.521 4.991 4.470 0.000 0.000 0.281 280 S C -0.284 174.282 174.600 -0.057 0.000 1.198 280 S CA -0.621 57.560 58.200 -0.031 0.000 1.063 280 S CB -0.111 63.089 63.200 0.000 0.000 0.972 280 S HN 0.665 nan 8.310 nan 0.000 0.486 281 I N 3.820 124.362 120.570 -0.045 0.000 2.420 281 I HA 0.306 4.476 4.170 0.000 0.000 0.282 281 I C -0.904 175.225 176.117 0.020 0.000 1.019 281 I CA -0.719 60.563 61.300 -0.029 0.000 1.130 281 I CB 1.379 39.330 38.000 -0.082 0.000 1.262 281 I HN 0.249 nan 8.210 nan 0.000 0.454 282 V N 5.823 125.757 119.914 0.034 0.000 2.347 282 V HA 0.326 4.446 4.120 0.000 0.000 0.280 282 V C 0.188 176.249 176.094 -0.055 0.000 1.021 282 V CA -0.831 61.463 62.300 -0.010 0.000 0.847 282 V CB 1.424 33.240 31.823 -0.012 0.000 0.990 282 V HN 0.632 nan 8.190 nan 0.000 0.444 283 K N 3.101 123.377 120.400 -0.207 0.000 2.234 283 K HA 0.434 4.754 4.320 0.000 0.000 0.282 283 K C 0.193 176.612 176.600 -0.301 0.000 1.039 283 K CA -0.228 55.757 56.287 -0.502 0.000 0.928 283 K CB 0.854 32.916 32.500 -0.730 0.000 1.039 283 K HN 0.750 nan 8.250 nan 0.000 0.470 284 S N 1.546 117.096 115.700 -0.251 0.000 2.603 284 S HA 0.260 4.730 4.470 0.000 0.000 0.268 284 S C 0.628 175.135 174.600 -0.155 0.000 1.317 284 S CA -0.737 57.380 58.200 -0.138 0.000 1.012 284 S CB 1.494 64.656 63.200 -0.063 0.000 0.926 284 S HN 0.821 nan 8.310 nan 0.000 0.539 285 G N -0.061 108.678 108.800 -0.101 0.000 2.546 285 G HA2 0.549 4.509 3.960 0.000 0.000 0.239 285 G HA3 0.549 4.509 3.960 0.000 0.000 0.239 285 G C 0.782 175.638 174.900 -0.073 0.000 1.476 285 G CA -0.006 45.042 45.100 -0.087 0.000 1.064 285 G HN 1.334 nan 8.290 nan 0.000 0.561 286 G N -1.290 107.476 108.800 -0.056 0.000 2.552 286 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 286 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 286 G C 1.205 176.051 174.900 -0.090 0.000 1.174 286 G CA 0.391 45.456 45.100 -0.058 0.000 0.955 286 G HN 0.855 nan 8.290 nan 0.000 0.546 287 L N 1.440 122.581 121.223 -0.136 0.000 2.095 287 L HA 0.344 4.684 4.340 0.000 0.000 0.204 287 L C 2.487 179.223 176.870 -0.222 0.000 1.080 287 L CA 1.854 56.545 54.840 -0.248 0.000 0.759 287 L CB -0.492 41.279 42.059 -0.481 0.000 0.914 287 L HN 2.071 nan 8.230 nan 0.000 0.439 288 G N -2.488 106.233 108.800 -0.132 0.000 2.164 288 G HA2 -0.236 3.724 3.960 0.000 0.000 0.154 288 G HA3 -0.236 3.724 3.960 0.000 0.000 0.154 288 G C 0.367 175.405 174.900 0.229 0.000 1.014 288 G CA -0.285 44.782 45.100 -0.055 0.000 0.683 288 G HN 0.108 nan 8.290 nan 0.000 0.500 289 Y N 0.714 121.111 120.300 0.161 0.000 2.510 289 Y HA 0.317 4.867 4.550 0.000 0.000 0.273 289 Y C 1.412 177.613 175.900 0.502 0.000 1.119 289 Y CA -0.030 58.305 58.100 0.392 0.000 1.286 289 Y CB 0.315 38.953 38.460 0.297 0.000 1.061 289 Y HN 0.088 nan 8.280 nan 0.000 0.542 290 K N -0.203 120.435 120.400 0.396 0.000 2.159 290 K HA 0.153 4.473 4.320 0.000 0.000 0.266 290 K C -0.569 176.167 176.600 0.227 0.000 0.975 290 K CA -0.268 56.194 56.287 0.293 0.000 0.865 290 K CB 1.526 34.101 32.500 0.124 0.000 1.087 290 K HN 0.075 nan 8.250 nan 0.000 0.446 291 W N 0.873 122.223 121.300 0.083 0.000 2.606 291 W HA 0.125 4.785 4.660 0.000 0.000 0.332 291 W C 1.356 177.913 176.519 0.063 0.000 1.052 291 W CA -0.463 56.953 57.345 0.117 0.000 1.223 291 W CB 2.314 31.903 29.460 0.215 0.000 1.383 291 W HN 0.636 nan 8.180 nan 0.000 0.524 292 S N 1.744 117.539 115.700 0.159 0.000 2.327 292 S HA -0.039 4.431 4.470 0.000 0.000 0.213 292 S C 0.171 174.854 174.600 0.138 0.000 1.032 292 S CA 1.101 59.365 58.200 0.106 0.000 0.960 292 S CB 0.160 63.377 63.200 0.029 0.000 0.900 292 S HN 0.590 nan 8.310 nan 0.000 0.469 293 E N -0.950 119.335 120.200 0.142 0.000 2.412 293 E HA 0.520 4.870 4.350 0.000 0.000 0.279 293 E C -1.604 175.059 176.600 0.105 0.000 0.984 293 E CA -0.810 55.666 56.400 0.127 0.000 0.788 293 E CB 1.232 30.978 29.700 0.076 0.000 1.277 293 E HN 0.305 nan 8.360 nan 0.000 0.455 294 I N 2.668 123.286 120.570 0.080 0.000 2.719 294 I HA 0.203 4.373 4.170 0.000 0.000 0.275 294 I C -0.533 175.533 176.117 -0.084 0.000 1.228 294 I CA -0.495 60.784 61.300 -0.036 0.000 1.035 294 I CB 1.342 39.297 38.000 -0.074 0.000 1.286 294 I HN 0.651 nan 8.210 nan 0.000 0.531 295 S N 3.080 118.738 115.700 -0.070 0.000 2.722 295 S HA 0.713 5.183 4.470 0.000 0.000 0.292 295 S C -0.411 174.113 174.600 -0.125 0.000 1.135 295 S CA -0.539 57.644 58.200 -0.028 0.000 1.003 295 S CB 1.583 64.824 63.200 0.069 0.000 1.067 295 S HN 0.184 nan 8.310 nan 0.000 0.546 296 F N 1.148 121.137 119.950 0.064 0.000 2.380 296 F HA 0.647 5.174 4.527 0.000 0.000 0.319 296 F C 0.751 176.605 175.800 0.090 0.000 1.113 296 F CA -0.363 57.692 58.000 0.091 0.000 1.056 296 F CB 1.272 40.343 39.000 0.117 0.000 1.289 296 F HN 0.791 nan 8.300 nan 0.000 0.515 297 K N 0.005 120.599 120.400 0.324 0.000 2.575 297 K HA 0.511 4.831 4.320 0.000 0.000 0.279 297 K C -3.371 173.359 176.600 0.217 0.000 0.969 297 K CA -2.112 54.302 56.287 0.212 0.000 0.868 297 K CB 1.399 33.984 32.500 0.141 0.000 1.457 297 K HN 0.104 nan 8.250 nan 0.000 0.426 298 P HA 0.021 nan 4.420 nan 0.000 0.265 298 P C -1.246 176.159 177.300 0.175 0.000 1.187 298 P CA 0.044 63.243 63.100 0.165 0.000 0.766 298 P CB 0.583 32.371 31.700 0.146 0.000 0.820 299 A N 3.090 126.016 122.820 0.177 0.000 2.410 299 A HA 0.382 4.702 4.320 0.000 0.000 0.289 299 A C -0.410 177.280 177.584 0.176 0.000 1.200 299 A CA -0.678 51.465 52.037 0.177 0.000 0.751 299 A CB 0.176 19.291 19.000 0.191 0.000 1.161 299 A HN 0.563 nan 8.150 nan 0.000 0.459 300 N N 1.037 119.834 118.700 0.162 0.000 2.530 300 N HA 0.452 5.192 4.740 0.000 0.000 0.273 300 N C -1.238 174.339 175.510 0.112 0.000 1.173 300 N CA 0.218 53.328 53.050 0.101 0.000 0.967 300 N CB 0.892 39.450 38.487 0.119 0.000 1.109 300 N HN 0.617 nan 8.380 nan 0.000 0.453 301 Y N 1.794 121.963 120.300 -0.218 0.000 2.323 301 Y HA 0.148 4.698 4.550 0.000 0.000 0.322 301 Y C -1.600 174.115 175.900 -0.308 0.000 1.133 301 Y CA -0.993 57.030 58.100 -0.129 0.000 1.093 301 Y CB 0.958 39.468 38.460 0.083 0.000 1.203 301 Y HN 0.502 nan 8.280 nan 0.000 0.427 302 Q N 6.462 125.787 119.800 -0.793 0.000 2.325 302 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 302 Q C -1.672 173.846 176.000 -0.804 0.000 1.020 302 Q CA -0.708 54.614 55.803 -0.803 0.000 0.785 302 Q CB 2.247 30.739 28.738 -0.410 0.000 1.259 302 Q HN 0.627 nan 8.270 nan 0.000 0.452 303 Y N -0.439 119.489 120.300 -0.621 0.000 3.013 303 Y HA 0.872 5.422 4.550 0.000 0.000 0.310 303 Y C -0.829 174.948 175.900 -0.206 0.000 1.450 303 Y CA -0.971 56.885 58.100 -0.406 0.000 1.091 303 Y CB 0.987 39.193 38.460 -0.424 0.000 1.373 303 Y HN 0.592 nan 8.280 nan 0.000 0.590 304 T N -0.701 114.011 114.554 0.263 0.000 3.548 304 T HA 0.494 4.844 4.350 0.000 0.000 0.329 304 T C -1.465 173.344 174.700 0.181 0.000 0.960 304 T CA -0.692 61.471 62.100 0.105 0.000 1.041 304 T CB -0.072 68.803 68.868 0.012 0.000 1.065 304 T HN 0.968 nan 8.240 nan 0.000 0.459 305 Y N 0.337 120.752 120.300 0.191 0.000 2.772 305 Y HA 0.930 5.480 4.550 0.000 0.000 0.324 305 Y C -0.047 175.901 175.900 0.080 0.000 1.169 305 Y CA -1.210 56.951 58.100 0.101 0.000 1.198 305 Y CB 0.519 39.018 38.460 0.065 0.000 1.402 305 Y HN 0.681 nan 8.280 nan 0.000 0.577 306 T N -1.195 113.632 114.554 0.455 0.000 2.840 306 T HA 0.575 4.925 4.350 0.000 0.000 0.287 306 T C -0.226 174.670 174.700 0.327 0.000 0.991 306 T CA -0.875 61.395 62.100 0.284 0.000 0.964 306 T CB 2.062 71.018 68.868 0.146 0.000 0.954 306 T HN 0.834 nan 8.240 nan 0.000 0.438 307 R N 1.518 122.190 120.500 0.287 0.000 1.802 307 R HA 0.186 4.526 4.340 0.000 0.000 0.149 307 R C 1.163 177.527 176.300 0.106 0.000 1.595 307 R CA 0.236 56.467 56.100 0.218 0.000 1.574 307 R CB -0.264 30.177 30.300 0.234 0.000 0.923 307 R HN 0.612 nan 8.270 nan 0.000 0.524 308 D N -1.168 119.281 120.400 0.081 0.000 2.312 308 D HA 0.023 4.663 4.640 0.000 0.000 0.211 308 D C 1.037 177.362 176.300 0.041 0.000 0.964 308 D CA 1.313 55.341 54.000 0.048 0.000 0.877 308 D CB 0.610 41.433 40.800 0.037 0.000 0.924 308 D HN 0.676 nan 8.370 nan 0.000 0.515 309 G N -0.466 108.364 108.800 0.049 0.000 4.142 309 G HA2 -0.069 3.891 3.960 0.000 0.000 0.200 309 G HA3 -0.069 3.891 3.960 0.000 0.000 0.200 309 G C 0.071 174.996 174.900 0.042 0.000 0.811 309 G CA -0.476 44.648 45.100 0.039 0.000 0.855 309 G HN 0.216 nan 8.290 nan 0.000 0.455 310 E N 0.827 121.054 120.200 0.046 0.000 2.249 310 E HA 0.520 4.870 4.350 0.000 0.000 0.263 310 E C -0.577 176.053 176.600 0.051 0.000 0.950 310 E CA -0.818 55.605 56.400 0.038 0.000 0.827 310 E CB 1.512 31.226 29.700 0.025 0.000 1.220 310 E HN 0.524 nan 8.360 nan 0.000 0.411 311 E N 0.078 120.296 120.200 0.029 0.000 2.250 311 E HA 0.557 4.907 4.350 0.000 0.000 0.269 311 E C -0.759 175.794 176.600 -0.079 0.000 1.018 311 E CA -0.840 55.568 56.400 0.013 0.000 0.873 311 E CB 1.452 31.164 29.700 0.020 0.000 1.134 311 E HN 0.062 nan 8.360 nan 0.000 0.403 312 V N 1.063 120.829 119.914 -0.246 0.000 2.960 312 V HA 0.360 4.480 4.120 0.000 0.000 0.315 312 V C -0.536 175.326 176.094 -0.386 0.000 1.087 312 V CA -0.773 61.324 62.300 -0.338 0.000 0.982 312 V CB 2.430 34.004 31.823 -0.416 0.000 1.039 312 V HN 0.848 nan 8.190 nan 0.000 0.437 313 T N 3.280 117.660 114.554 -0.291 0.000 2.821 313 T HA 0.738 5.088 4.350 0.000 0.000 0.307 313 T C -0.162 174.344 174.700 -0.324 0.000 1.034 313 T CA -0.202 61.744 62.100 -0.257 0.000 0.953 313 T CB 1.121 69.913 68.868 -0.127 0.000 0.968 313 T HN 0.920 nan 8.240 nan 0.000 0.462 314 A N 3.102 125.637 122.820 -0.474 0.000 2.354 314 A HA 0.830 5.150 4.320 0.000 0.000 0.321 314 A C -0.998 176.233 177.584 -0.588 0.000 1.125 314 A CA -0.798 50.922 52.037 -0.529 0.000 0.799 314 A CB 1.190 19.993 19.000 -0.328 0.000 1.293 314 A HN 0.948 nan 8.150 nan 0.000 0.452 315 H N -0.525 118.292 119.070 -0.420 0.000 2.806 315 H HA 0.670 5.226 4.556 0.000 0.000 0.367 315 H C -0.367 174.878 175.328 -0.138 0.000 1.136 315 H CA 0.276 56.143 56.048 -0.302 0.000 1.178 315 H CB 1.903 31.540 29.762 -0.208 0.000 1.718 315 H HN 0.919 nan 8.280 nan 0.000 0.540 316 T N 1.142 115.685 114.554 -0.018 0.000 2.865 316 T HA 0.542 4.892 4.350 0.000 0.000 0.294 316 T C -0.937 173.887 174.700 0.206 0.000 1.119 316 T CA -0.929 61.318 62.100 0.245 0.000 1.007 316 T CB 1.940 71.046 68.868 0.397 0.000 1.225 316 T HN 0.498 nan 8.240 nan 0.000 0.515 317 T N 1.125 115.832 114.554 0.254 0.000 3.050 317 T HA 0.434 4.784 4.350 0.000 0.000 0.310 317 T C -0.849 173.966 174.700 0.192 0.000 0.978 317 T CA -0.574 61.657 62.100 0.218 0.000 1.013 317 T CB 0.633 69.629 68.868 0.214 0.000 1.000 317 T HN 1.029 nan 8.240 nan 0.000 0.447 318 C N 4.839 124.236 119.300 0.162 0.000 2.246 318 C HA 0.750 5.211 4.460 0.000 0.000 0.329 318 C C 0.494 175.529 174.990 0.075 0.000 1.221 318 C CA -0.135 58.923 59.018 0.067 0.000 1.697 318 C CB -1.684 26.049 27.740 -0.011 0.000 2.312 318 C HN 0.874 nan 8.230 nan 0.000 0.509 319 S N 3.420 119.176 115.700 0.094 0.000 2.681 319 S HA 0.826 5.297 4.470 0.000 0.000 0.299 319 S C -0.667 173.920 174.600 -0.023 0.000 1.113 319 S CA -0.576 57.667 58.200 0.073 0.000 1.013 319 S CB 1.800 65.052 63.200 0.085 0.000 1.076 319 S HN 0.728 nan 8.310 nan 0.000 0.534 320 V N 1.987 121.842 119.914 -0.097 0.000 2.876 320 V HA 0.607 4.727 4.120 0.000 0.000 0.312 320 V C -0.672 175.247 176.094 -0.292 0.000 1.085 320 V CA -0.786 61.386 62.300 -0.213 0.000 0.945 320 V CB 2.189 33.836 31.823 -0.293 0.000 1.017 320 V HN 0.880 nan 8.190 nan 0.000 0.428 321 N N 1.321 119.818 118.700 -0.340 0.000 2.242 321 N HA 0.609 5.349 4.740 0.000 0.000 0.292 321 N C 0.398 175.861 175.510 -0.078 0.000 1.125 321 N CA 0.521 53.411 53.050 -0.267 0.000 0.783 321 N CB 2.072 40.251 38.487 -0.513 0.000 1.558 321 N HN 1.102 nan 8.380 nan 0.000 0.472 322 G N 2.088 110.871 108.800 -0.029 0.000 2.283 322 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 322 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 322 G C 0.513 175.450 174.900 0.062 0.000 1.029 322 G CA 0.982 46.104 45.100 0.037 0.000 0.840 322 G HN 0.635 nan 8.290 nan 0.000 0.505 323 M N -0.928 118.694 119.600 0.037 0.000 2.167 323 M HA 0.405 4.885 4.480 0.000 0.000 0.300 323 M C 0.119 176.498 176.300 0.131 0.000 1.171 323 M CA -0.064 55.277 55.300 0.069 0.000 1.171 323 M CB -0.425 32.208 32.600 0.055 0.000 1.396 323 M HN 0.103 nan 8.290 nan 0.000 0.466 324 N N 0.157 118.983 118.700 0.210 0.000 2.405 324 N HA 0.431 5.171 4.740 0.000 0.000 0.299 324 N C -1.694 173.968 175.510 0.254 0.000 1.075 324 N CA -0.552 52.628 53.050 0.218 0.000 0.884 324 N CB 0.963 39.645 38.487 0.324 0.000 1.194 324 N HN 0.503 nan 8.380 nan 0.000 0.491 325 D N 1.232 121.673 120.400 0.068 0.000 2.380 325 D HA 0.277 4.917 4.640 0.000 0.000 0.230 325 D C -0.572 175.627 176.300 -0.168 0.000 1.154 325 D CA -0.035 53.967 54.000 0.004 0.000 0.859 325 D CB 0.262 41.043 40.800 -0.031 0.000 1.045 325 D HN 0.248 nan 8.370 nan 0.000 0.495 326 F N 1.718 121.408 119.950 -0.433 0.000 2.456 326 F HA 0.552 5.079 4.527 0.000 0.000 0.364 326 F C 0.846 176.253 175.800 -0.655 0.000 1.092 326 F CA -0.700 56.940 58.000 -0.601 0.000 1.125 326 F CB 0.748 39.185 39.000 -0.938 0.000 1.543 326 F HN 0.397 nan 8.300 nan 0.000 0.504 327 N N -1.267 117.324 118.700 -0.181 0.000 3.836 327 N HA 0.382 5.122 4.740 0.000 0.000 0.229 327 N C -2.235 173.540 175.510 0.441 0.000 1.375 327 N CA -0.813 52.337 53.050 0.167 0.000 0.838 327 N CB 1.302 39.822 38.487 0.055 0.000 1.447 327 N HN 0.444 nan 8.380 nan 0.000 0.458 328 F N 0.770 120.821 119.950 0.170 0.000 2.605 328 F HA 0.531 5.058 4.527 0.000 0.000 0.320 328 F C -1.671 174.110 175.800 -0.032 0.000 1.159 328 F CA -0.715 57.330 58.000 0.075 0.000 0.999 328 F CB 1.849 40.868 39.000 0.033 0.000 1.258 328 F HN 0.758 nan 8.300 nan 0.000 0.464 329 N N 3.861 122.023 118.700 -0.896 0.000 2.841 329 N HA 0.264 5.004 4.740 0.000 0.000 0.257 329 N C 0.269 175.286 175.510 -0.822 0.000 1.396 329 N CA -0.084 52.522 53.050 -0.740 0.000 0.823 329 N CB 0.935 39.237 38.487 -0.308 0.000 1.162 329 N HN 0.909 nan 8.380 nan 0.000 0.503 330 G N 1.168 109.289 108.800 -1.131 0.000 3.340 330 G HA2 0.417 4.377 3.960 0.000 0.000 0.240 330 G HA3 0.417 4.377 3.960 0.000 0.000 0.240 330 G C 0.517 175.345 174.900 -0.120 0.000 1.327 330 G CA 0.296 45.152 45.100 -0.407 0.000 1.170 330 G HN 0.656 nan 8.290 nan 0.000 0.520 331 G N -1.539 107.179 108.800 -0.136 0.000 2.335 331 G HA2 0.146 4.106 3.960 0.000 0.000 0.592 331 G HA3 0.146 4.106 3.960 0.000 0.000 0.592 331 G C 0.159 175.039 174.900 -0.032 0.000 1.442 331 G CA -0.152 44.922 45.100 -0.042 0.000 0.976 331 G HN 0.327 nan 8.290 nan 0.000 0.652 332 S N -0.057 115.639 115.700 -0.007 0.000 2.557 332 S HA 0.334 4.804 4.470 0.000 0.000 0.223 332 S C 1.089 175.705 174.600 0.026 0.000 0.969 332 S CA -0.129 58.071 58.200 0.001 0.000 0.927 332 S CB -0.218 62.980 63.200 -0.004 0.000 0.806 332 S HN 0.501 nan 8.310 nan 0.000 0.489 333 L N 1.176 122.429 121.223 0.050 0.000 2.431 333 L HA 0.336 4.676 4.340 0.000 0.000 0.260 333 L C -1.740 175.194 176.870 0.105 0.000 1.098 333 L CA -2.396 52.487 54.840 0.071 0.000 0.800 333 L CB 0.179 42.288 42.059 0.083 0.000 1.210 333 L HN -0.146 nan 8.230 nan 0.000 0.465 334 P HA -0.108 nan 4.420 nan 0.000 0.222 334 P C 1.083 178.515 177.300 0.220 0.000 1.147 334 P CA 1.001 64.148 63.100 0.079 0.000 0.790 334 P CB 0.081 31.782 31.700 0.003 0.000 0.780 335 T N -5.951 108.812 114.554 0.347 0.000 3.086 335 T HA 0.100 4.450 4.350 0.000 0.000 0.250 335 T C 0.356 175.318 174.700 0.436 0.000 1.074 335 T CA -0.214 62.314 62.100 0.713 0.000 0.988 335 T CB -0.398 68.754 68.868 0.474 0.000 0.988 335 T HN -0.096 nan 8.240 nan 0.000 0.530 336 D N 2.243 122.825 120.400 0.304 0.000 2.313 336 D HA 0.251 4.891 4.640 0.000 0.000 0.239 336 D C -0.387 176.063 176.300 0.250 0.000 1.142 336 D CA -0.621 53.501 54.000 0.203 0.000 0.847 336 D CB 0.650 41.512 40.800 0.104 0.000 1.082 336 D HN 0.222 nan 8.370 nan 0.000 0.480 337 F N 3.158 123.182 119.950 0.122 0.000 2.623 337 F HA 0.063 4.590 4.527 0.000 0.000 0.383 337 F C -0.495 175.403 175.800 0.164 0.000 1.077 337 F CA 0.189 58.307 58.000 0.198 0.000 1.268 337 F CB 0.360 39.480 39.000 0.200 0.000 1.053 337 F HN 0.038 nan 8.300 nan 0.000 0.571 338 V N 7.710 127.345 119.914 -0.465 0.000 2.932 338 V HA 0.386 4.506 4.120 0.000 0.000 0.307 338 V C -0.468 175.406 176.094 -0.367 0.000 1.147 338 V CA -0.931 61.084 62.300 -0.475 0.000 0.951 338 V CB 2.232 33.947 31.823 -0.181 0.000 1.031 338 V HN 0.588 nan 8.190 nan 0.000 0.426 339 I N 2.760 123.202 120.570 -0.213 0.000 2.537 339 I HA 0.218 4.388 4.170 0.000 0.000 0.276 339 I C 1.260 177.463 176.117 0.143 0.000 1.063 339 I CA -0.074 61.265 61.300 0.065 0.000 1.144 339 I CB 1.775 39.859 38.000 0.140 0.000 1.252 339 I HN 0.668 nan 8.210 nan 0.000 0.480 340 S N 3.749 119.518 115.700 0.115 0.000 2.372 340 S HA -0.169 4.301 4.470 0.000 0.000 0.227 340 S C 0.971 175.629 174.600 0.096 0.000 1.044 340 S CA 1.463 59.711 58.200 0.079 0.000 1.050 340 S CB -0.103 63.138 63.200 0.067 0.000 0.901 340 S HN 0.683 nan 8.310 nan 0.000 0.447 341 R N -0.167 120.424 120.500 0.150 0.000 2.522 341 R HA 0.391 4.731 4.340 0.000 0.000 0.273 341 R C -2.226 174.200 176.300 0.211 0.000 1.133 341 R CA -0.713 55.458 56.100 0.118 0.000 0.969 341 R CB 1.080 31.422 30.300 0.069 0.000 1.235 341 R HN 0.317 nan 8.270 nan 0.000 0.433 342 Y N 0.315 120.697 120.300 0.137 0.000 2.504 342 Y HA 0.510 5.060 4.550 0.000 0.000 0.344 342 Y C -1.152 174.840 175.900 0.153 0.000 1.023 342 Y CA -1.126 57.030 58.100 0.092 0.000 1.020 342 Y CB 1.550 40.044 38.460 0.056 0.000 1.282 342 Y HN 0.420 nan 8.280 nan 0.000 0.454 343 E N 2.743 123.087 120.200 0.240 0.000 2.266 343 E HA 0.626 4.976 4.350 0.000 0.000 0.277 343 E C -1.207 175.649 176.600 0.427 0.000 1.018 343 E CA -1.077 55.522 56.400 0.331 0.000 0.840 343 E CB 2.565 32.536 29.700 0.452 0.000 1.082 343 E HN 0.505 nan 8.360 nan 0.000 0.395 344 V N 3.598 123.753 119.914 0.402 0.000 2.808 344 V HA 0.307 4.427 4.120 0.000 0.000 0.308 344 V C -0.270 175.970 176.094 0.243 0.000 1.099 344 V CA -0.876 61.577 62.300 0.254 0.000 0.920 344 V CB 1.803 33.569 31.823 -0.095 0.000 1.014 344 V HN 0.564 nan 8.190 nan 0.000 0.425 345 I N 1.540 122.191 120.570 0.135 0.000 2.353 345 I HA 0.679 4.849 4.170 0.000 0.000 0.293 345 I C -0.214 175.971 176.117 0.113 0.000 0.992 345 I CA -0.284 61.053 61.300 0.061 0.000 1.268 345 I CB 1.085 39.029 38.000 -0.093 0.000 1.387 345 I HN 0.511 nan 8.210 nan 0.000 0.478 346 K N 3.726 124.207 120.400 0.134 0.000 2.208 346 K HA 0.271 4.591 4.320 0.000 0.000 0.240 346 K C 0.936 177.591 176.600 0.092 0.000 1.088 346 K CA -0.693 55.678 56.287 0.140 0.000 0.902 346 K CB 1.047 33.663 32.500 0.192 0.000 1.355 346 K HN 0.671 nan 8.250 nan 0.000 0.526 347 E N 0.978 121.226 120.200 0.080 0.000 2.267 347 E HA -0.244 4.106 4.350 0.000 0.000 0.197 347 E C 0.702 177.325 176.600 0.038 0.000 0.998 347 E CA 1.614 58.039 56.400 0.041 0.000 0.830 347 E CB -0.555 29.169 29.700 0.039 0.000 0.751 347 E HN 0.668 nan 8.360 nan 0.000 0.491 348 N N 0.420 119.175 118.700 0.091 0.000 2.383 348 N HA 0.014 4.754 4.740 0.000 0.000 0.192 348 N C -0.112 175.526 175.510 0.214 0.000 1.141 348 N CA -0.174 52.962 53.050 0.143 0.000 0.851 348 N CB 0.351 38.915 38.487 0.129 0.000 0.976 348 N HN -0.132 nan 8.380 nan 0.000 0.465 349 S N 0.012 115.809 115.700 0.162 0.000 2.578 349 S HA 0.468 4.938 4.470 0.000 0.000 0.301 349 S C -1.291 173.445 174.600 0.228 0.000 1.091 349 S CA -0.479 57.841 58.200 0.200 0.000 1.032 349 S CB 0.948 64.197 63.200 0.082 0.000 1.064 349 S HN 0.156 nan 8.310 nan 0.000 0.508 350 Y N 0.149 120.483 120.300 0.058 0.000 2.485 350 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 350 Y C -0.336 175.626 175.900 0.104 0.000 0.998 350 Y CA -1.014 57.193 58.100 0.177 0.000 1.059 350 Y CB 1.417 40.108 38.460 0.385 0.000 1.234 350 Y HN 0.299 nan 8.280 nan 0.000 0.461 351 V N 3.765 123.941 119.914 0.436 0.000 2.378 351 V HA 0.350 4.470 4.120 0.000 0.000 0.288 351 V C -1.002 175.488 176.094 0.659 0.000 1.016 351 V CA -1.082 61.414 62.300 0.326 0.000 0.840 351 V CB 0.589 32.492 31.823 0.133 0.000 0.994 351 V HN 0.657 nan 8.190 nan 0.000 0.431 352 Y N 3.488 123.892 120.300 0.174 0.000 2.328 352 Y HA 0.643 5.193 4.550 0.000 0.000 0.337 352 Y C -0.046 175.925 175.900 0.118 0.000 1.008 352 Y CA -1.234 56.968 58.100 0.170 0.000 1.129 352 Y CB 2.140 40.668 38.460 0.113 0.000 1.185 352 Y HN 0.315 nan 8.280 nan 0.000 0.476 353 V N 4.203 124.311 119.914 0.324 0.000 2.380 353 V HA 0.112 4.232 4.120 0.000 0.000 0.286 353 V C -0.593 175.699 176.094 0.331 0.000 1.015 353 V CA -1.018 61.420 62.300 0.229 0.000 0.834 353 V CB 1.317 33.145 31.823 0.008 0.000 1.009 353 V HN 0.754 nan 8.190 nan 0.000 0.428 354 D N 3.758 124.313 120.400 0.258 0.000 2.351 354 D HA 0.238 4.878 4.640 0.000 0.000 0.251 354 D C -0.786 175.722 176.300 0.347 0.000 1.137 354 D CA 0.220 54.354 54.000 0.223 0.000 0.879 354 D CB 1.890 42.780 40.800 0.150 0.000 1.181 354 D HN 0.548 nan 8.370 nan 0.000 0.448 355 Y N 2.230 122.673 120.300 0.238 0.000 2.350 355 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 355 Y C -1.637 174.316 175.900 0.088 0.000 0.961 355 Y CA -1.131 57.137 58.100 0.280 0.000 1.100 355 Y CB 1.364 40.135 38.460 0.519 0.000 1.179 355 Y HN 0.505 nan 8.280 nan 0.000 0.454 356 W N 8.037 128.625 121.300 -1.187 0.000 3.129 356 W HA 0.509 5.169 4.660 0.000 0.000 0.333 356 W C -2.021 173.599 176.519 -1.497 0.000 1.141 356 W CA -0.563 55.860 57.345 -1.538 0.000 1.224 356 W CB 1.344 30.246 29.460 -0.930 0.000 1.393 356 W HN 0.701 nan 8.180 nan 0.000 0.499 357 D N 2.108 121.003 120.400 -2.507 0.000 2.547 357 D HA 0.203 4.843 4.640 0.000 0.000 0.231 357 D C 0.428 175.437 176.300 -2.152 0.000 1.099 357 D CA -0.504 52.523 54.000 -1.622 0.000 0.901 357 D CB 1.564 42.014 40.800 -0.582 0.000 1.478 357 D HN 0.394 nan 8.370 nan 0.000 0.471 358 D N 0.038 119.754 120.400 -1.141 0.000 2.371 358 D HA -0.075 4.565 4.640 0.000 0.000 0.234 358 D C 0.280 176.416 176.300 -0.274 0.000 1.049 358 D CA -0.032 53.648 54.000 -0.534 0.000 0.907 358 D CB -0.409 40.335 40.800 -0.093 0.000 0.891 358 D HN 0.344 nan 8.370 nan 0.000 0.531 359 S N -0.321 115.221 115.700 -0.263 0.000 2.641 359 S HA 0.040 4.510 4.470 0.000 0.000 0.261 359 S C 1.229 175.785 174.600 -0.074 0.000 1.257 359 S CA -0.429 57.716 58.200 -0.092 0.000 0.983 359 S CB 1.078 64.270 63.200 -0.013 0.000 0.990 359 S HN -0.048 nan 8.310 nan 0.000 0.572 360 Q N 0.535 120.299 119.800 -0.059 0.000 2.197 360 Q HA 0.005 4.345 4.340 0.000 0.000 0.207 360 Q C 2.246 178.035 176.000 -0.350 0.000 0.984 360 Q CA 1.877 57.626 55.803 -0.090 0.000 0.869 360 Q CB -0.830 27.918 28.738 0.017 0.000 0.906 360 Q HN 0.855 nan 8.270 nan 0.000 0.426 361 A N -1.012 121.499 122.820 -0.515 0.000 2.119 361 A HA 0.022 4.342 4.320 0.000 0.000 0.216 361 A C 1.362 178.432 177.584 -0.857 0.000 1.152 361 A CA 0.580 51.937 52.037 -1.134 0.000 0.708 361 A CB -0.255 18.329 19.000 -0.693 0.000 0.805 361 A HN 0.363 nan 8.150 nan 0.000 0.460 362 F N -1.432 118.297 119.950 -0.368 0.000 2.714 362 F HA 0.162 4.689 4.527 0.000 0.000 0.294 362 F C 1.988 177.736 175.800 -0.086 0.000 1.120 362 F CA 0.160 58.017 58.000 -0.238 0.000 1.398 362 F CB 0.087 38.816 39.000 -0.452 0.000 1.120 362 F HN 0.078 nan 8.300 nan 0.000 0.589 363 R N 1.564 122.079 120.500 0.025 0.000 2.271 363 R HA -0.265 4.075 4.340 0.000 0.000 0.235 363 R C 0.487 176.834 176.300 0.078 0.000 1.112 363 R CA 2.340 58.471 56.100 0.052 0.000 0.886 363 R CB -0.927 29.363 30.300 -0.016 0.000 0.934 363 R HN 0.127 nan 8.270 nan 0.000 0.420 364 N N -0.587 118.132 118.700 0.030 0.000 2.480 364 N HA 0.085 4.825 4.740 0.000 0.000 0.281 364 N C -0.649 174.893 175.510 0.054 0.000 1.381 364 N CA -0.145 52.929 53.050 0.041 0.000 0.903 364 N CB 0.366 38.854 38.487 0.001 0.000 1.274 364 N HN 0.296 nan 8.380 nan 0.000 0.505 365 M N 1.136 120.770 119.600 0.058 0.000 2.327 365 M HA -0.022 4.458 4.480 0.000 0.000 0.353 365 M C 0.023 176.354 176.300 0.051 0.000 1.539 365 M CA 0.735 56.066 55.300 0.052 0.000 1.039 365 M CB 0.382 33.013 32.600 0.053 0.000 1.967 365 M HN -0.090 nan 8.290 nan 0.000 0.459 366 V N 4.868 124.809 119.914 0.046 0.000 3.071 366 V HA 0.136 4.256 4.120 0.000 0.000 0.244 366 V C -1.019 174.918 176.094 -0.262 0.000 1.644 366 V CA -0.078 62.153 62.300 -0.114 0.000 1.090 366 V CB 0.330 32.086 31.823 -0.111 0.000 0.981 366 V HN 0.767 nan 8.190 nan 0.000 0.422 367 Y N 0.191 120.541 120.300 0.083 0.000 2.338 367 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 367 Y C -0.507 175.428 175.900 0.060 0.000 0.968 367 Y CA -0.820 57.321 58.100 0.067 0.000 1.123 367 Y CB 2.185 40.696 38.460 0.084 0.000 1.165 367 Y HN -0.120 nan 8.280 nan 0.000 0.452 368 V N 4.371 124.384 119.914 0.165 0.000 2.888 368 V HA 0.700 4.820 4.120 0.000 0.000 0.309 368 V C -0.684 175.455 176.094 0.075 0.000 1.114 368 V CA -1.058 61.306 62.300 0.105 0.000 0.940 368 V CB 2.555 34.406 31.823 0.046 0.000 1.021 368 V HN 0.850 nan 8.190 nan 0.000 0.426 369 R N 0.965 121.504 120.500 0.065 0.000 2.846 369 R HA 0.686 5.026 4.340 0.000 0.000 0.263 369 R C -0.497 175.828 176.300 0.042 0.000 1.080 369 R CA -0.299 55.828 56.100 0.044 0.000 0.961 369 R CB 1.465 31.790 30.300 0.041 0.000 1.231 369 R HN 0.556 nan 8.270 nan 0.000 0.465 370 S N -0.190 115.530 115.700 0.032 0.000 3.356 370 S HA -0.173 4.297 4.470 0.000 0.000 0.376 370 S C -0.667 173.963 174.600 0.050 0.000 0.924 370 S CA 0.832 59.053 58.200 0.035 0.000 1.316 370 S CB -1.277 61.943 63.200 0.034 0.000 0.922 370 S HN 0.484 nan 8.310 nan 0.000 0.553 371 L N 1.158 122.405 121.223 0.041 0.000 2.356 371 L HA 0.912 5.252 4.340 0.000 0.000 0.277 371 L C -0.201 176.700 176.870 0.052 0.000 0.996 371 L CA 0.262 55.131 54.840 0.048 0.000 0.822 371 L CB 1.361 43.423 42.059 0.005 0.000 1.256 371 L HN 0.501 nan 8.230 nan 0.000 0.413 372 A N 3.680 126.558 122.820 0.096 0.000 2.581 372 A HA 1.056 5.376 4.320 0.000 0.000 0.290 372 A C -1.531 176.156 177.584 0.171 0.000 1.119 372 A CA -0.144 51.952 52.037 0.100 0.000 0.670 372 A CB 1.330 20.373 19.000 0.072 0.000 1.280 372 A HN 1.955 nan 8.150 nan 0.000 0.425 373 A N 0.173 123.086 122.820 0.155 0.000 2.586 373 A HA 0.603 4.923 4.320 0.000 0.000 0.296 373 A C -1.129 176.523 177.584 0.114 0.000 1.040 373 A CA 0.005 52.154 52.037 0.187 0.000 0.701 373 A CB 0.420 19.624 19.000 0.341 0.000 1.277 373 A HN 1.253 nan 8.150 nan 0.000 0.413 374 N N 0.742 119.487 118.700 0.075 0.000 2.498 374 N HA 0.665 5.405 4.740 0.000 0.000 0.287 374 N C -1.152 174.366 175.510 0.012 0.000 1.097 374 N CA -0.366 52.706 53.050 0.037 0.000 0.973 374 N CB 0.921 39.421 38.487 0.021 0.000 1.153 374 N HN 0.624 nan 8.380 nan 0.000 0.472 375 L N 2.200 123.426 121.223 0.005 0.000 2.403 375 L HA 0.439 4.779 4.340 0.000 0.000 0.253 375 L C -0.042 176.844 176.870 0.027 0.000 1.045 375 L CA -0.624 54.206 54.840 -0.017 0.000 0.845 375 L CB 1.896 43.922 42.059 -0.055 0.000 1.447 375 L HN 0.690 nan 8.230 nan 0.000 0.411 376 N N -0.641 118.078 118.700 0.031 0.000 2.318 376 N HA 0.437 5.177 4.740 0.000 0.000 0.283 376 N C -1.051 174.512 175.510 0.088 0.000 1.306 376 N CA -0.147 52.933 53.050 0.049 0.000 0.941 376 N CB 0.416 38.918 38.487 0.026 0.000 1.059 376 N HN 0.490 nan 8.380 nan 0.000 0.496 377 S N -0.340 115.387 115.700 0.046 0.000 2.543 377 S HA 0.483 4.953 4.470 0.000 0.000 0.273 377 S C -1.737 172.826 174.600 -0.062 0.000 1.152 377 S CA -0.628 57.549 58.200 -0.037 0.000 0.910 377 S CB 1.185 64.412 63.200 0.046 0.000 1.105 377 S HN 0.282 nan 8.310 nan 0.000 0.465 378 V N 5.232 125.061 119.914 -0.141 0.000 3.147 378 V HA 0.692 4.812 4.120 0.000 0.000 0.306 378 V C -1.702 174.316 176.094 -0.127 0.000 1.209 378 V CA -0.835 61.419 62.300 -0.078 0.000 1.023 378 V CB 2.158 33.977 31.823 -0.007 0.000 1.059 378 V HN 0.931 nan 8.190 nan 0.000 0.435 379 I N 3.994 124.522 120.570 -0.071 0.000 2.410 379 I HA 0.435 4.605 4.170 0.000 0.000 0.286 379 I C -0.683 175.360 176.117 -0.124 0.000 1.009 379 I CA -0.357 60.891 61.300 -0.087 0.000 1.111 379 I CB 1.502 39.486 38.000 -0.027 0.000 1.262 379 I HN 0.493 nan 8.210 nan 0.000 0.443 380 C N 4.077 123.209 119.300 -0.279 0.000 2.330 380 C HA 0.667 5.127 4.460 0.000 0.000 0.344 380 C C 0.723 175.628 174.990 -0.142 0.000 1.273 380 C CA -0.436 58.269 59.018 -0.522 0.000 1.879 380 C CB 0.644 27.878 27.740 -0.843 0.000 2.376 380 C HN 0.789 nan 8.230 nan 0.000 0.534 381 T N 0.303 114.887 114.554 0.049 0.000 2.861 381 T HA 0.683 5.033 4.350 0.000 0.000 0.287 381 T C 0.098 174.845 174.700 0.077 0.000 1.003 381 T CA -0.280 61.857 62.100 0.062 0.000 0.977 381 T CB 1.563 70.478 68.868 0.079 0.000 0.996 381 T HN 0.925 nan 8.240 nan 0.000 0.448 382 G N 0.680 109.491 108.800 0.018 0.000 2.606 382 G HA2 0.548 4.508 3.960 0.000 0.000 0.252 382 G HA3 0.548 4.508 3.960 0.000 0.000 0.252 382 G C 0.417 175.316 174.900 -0.001 0.000 1.206 382 G CA -0.282 44.806 45.100 -0.021 0.000 0.861 382 G HN 1.035 nan 8.290 nan 0.000 0.561 383 G N -1.091 107.698 108.800 -0.018 0.000 3.019 383 G HA2 0.516 4.476 3.960 0.000 0.000 0.152 383 G HA3 0.516 4.476 3.960 0.000 0.000 0.152 383 G C -0.787 174.109 174.900 -0.007 0.000 1.320 383 G CA -0.481 44.614 45.100 -0.008 0.000 1.013 383 G HN 0.513 nan 8.290 nan 0.000 0.593 384 D N -0.672 119.726 120.400 -0.004 0.000 2.350 384 D HA 0.438 5.078 4.640 0.000 0.000 0.245 384 D C -1.814 174.493 176.300 0.011 0.000 1.036 384 D CA 0.009 54.010 54.000 0.002 0.000 0.848 384 D CB 2.705 43.496 40.800 -0.015 0.000 1.307 384 D HN 0.212 nan 8.370 nan 0.000 0.469 385 Y N 1.177 121.404 120.300 -0.122 0.000 2.332 385 Y HA 0.178 4.728 4.550 0.000 0.000 0.325 385 Y C -0.806 174.926 175.900 -0.280 0.000 1.054 385 Y CA -0.686 57.265 58.100 -0.248 0.000 1.119 385 Y CB 1.207 39.446 38.460 -0.368 0.000 1.168 385 Y HN 0.219 nan 8.280 nan 0.000 0.439 386 S N 4.899 120.131 115.700 -0.780 0.000 2.508 386 S HA 0.597 5.067 4.470 0.000 0.000 0.284 386 S C -1.099 172.994 174.600 -0.844 0.000 1.192 386 S CA -0.602 57.317 58.200 -0.468 0.000 1.070 386 S CB 0.689 63.782 63.200 -0.179 0.000 1.004 386 S HN 0.411 nan 8.310 nan 0.000 0.493 387 F N 1.552 121.144 119.950 -0.597 0.000 2.361 387 F HA 0.593 5.120 4.527 0.000 0.000 0.364 387 F C 0.771 176.023 175.800 -0.913 0.000 1.120 387 F CA -1.065 56.453 58.000 -0.802 0.000 1.102 387 F CB 0.477 38.835 39.000 -1.071 0.000 1.183 387 F HN 0.809 nan 8.300 nan 0.000 0.476 388 A N 4.578 126.953 122.820 -0.742 0.000 2.327 388 A HA 0.822 5.142 4.320 0.000 0.000 0.283 388 A C -0.785 176.726 177.584 -0.122 0.000 1.127 388 A CA -0.284 50.925 52.037 -1.380 0.000 0.810 388 A CB 0.418 18.706 19.000 -1.186 0.000 1.066 388 A HN 0.705 nan 8.150 nan 0.000 0.492 389 L N 1.820 123.129 121.223 0.143 0.000 2.359 389 L HA 0.518 4.858 4.340 0.000 0.000 0.256 389 L C -1.967 175.260 176.870 0.594 0.000 1.026 389 L CA -1.178 53.968 54.840 0.510 0.000 0.828 389 L CB 1.726 43.974 42.059 0.315 0.000 1.406 389 L HN 0.378 nan 8.230 nan 0.000 0.413 390 P HA 0.002 nan 4.420 nan 0.000 0.218 390 P C 0.029 177.536 177.300 0.345 0.000 1.152 390 P CA 0.705 64.044 63.100 0.399 0.000 0.826 390 P CB 0.372 32.264 31.700 0.321 0.000 0.790 391 V N 0.193 120.343 119.914 0.393 0.000 2.432 391 V HA 0.448 4.568 4.120 0.000 0.000 0.271 391 V C 1.112 177.264 176.094 0.097 0.000 1.046 391 V CA 0.203 62.629 62.300 0.209 0.000 0.945 391 V CB -0.015 31.930 31.823 0.204 0.000 0.992 391 V HN 0.413 nan 8.190 nan 0.000 0.471 392 G N 5.720 114.541 108.800 0.036 0.000 2.561 392 G HA2 -0.278 3.682 3.960 0.000 0.000 0.528 392 G HA3 -0.278 3.682 3.960 0.000 0.000 0.528 392 G C 0.073 174.892 174.900 -0.136 0.000 1.334 392 G CA 0.180 45.249 45.100 -0.052 0.000 0.911 392 G HN 0.862 nan 8.290 nan 0.000 0.538 393 Q N -1.350 118.337 119.800 -0.189 0.000 2.469 393 Q HA 0.061 4.401 4.340 0.000 0.000 0.317 393 Q C -0.107 175.815 176.000 -0.131 0.000 1.224 393 Q CA 1.026 56.673 55.803 -0.260 0.000 1.014 393 Q CB 0.358 29.001 28.738 -0.160 0.000 1.297 393 Q HN 0.512 nan 8.270 nan 0.000 0.456 394 W N 0.079 121.304 121.300 -0.126 0.000 2.736 394 W HA 0.437 5.097 4.660 0.000 0.000 0.355 394 W C -2.335 174.040 176.519 -0.239 0.000 1.102 394 W CA -2.610 54.626 57.345 -0.183 0.000 1.164 394 W CB 0.016 29.400 29.460 -0.126 0.000 1.422 394 W HN 0.412 nan 8.180 nan 0.000 0.572 395 P HA 0.330 nan 4.420 nan 0.000 0.301 395 P C -0.860 176.358 177.300 -0.136 0.000 1.338 395 P CA -0.316 62.581 63.100 -0.339 0.000 0.834 395 P CB 1.500 32.667 31.700 -0.889 0.000 0.967 396 V N 4.531 124.415 119.914 -0.049 0.000 2.448 396 V HA 0.402 4.522 4.120 0.000 0.000 0.295 396 V C 0.157 176.300 176.094 0.082 0.000 1.025 396 V CA -0.715 61.649 62.300 0.107 0.000 0.859 396 V CB 1.788 33.642 31.823 0.051 0.000 0.988 396 V HN 0.589 nan 8.190 nan 0.000 0.431 397 M N 4.180 123.944 119.600 0.274 0.000 2.162 397 M HA 0.517 4.997 4.480 0.000 0.000 0.356 397 M C -0.290 176.049 176.300 0.065 0.000 1.303 397 M CA 0.606 55.984 55.300 0.130 0.000 1.116 397 M CB 0.924 33.643 32.600 0.199 0.000 1.632 397 M HN 0.820 nan 8.290 nan 0.000 0.469 398 T N 3.323 117.902 114.554 0.041 0.000 2.923 398 T HA 0.773 5.123 4.350 0.000 0.000 0.311 398 T C -0.460 174.292 174.700 0.088 0.000 1.183 398 T CA 0.532 62.655 62.100 0.038 0.000 1.020 398 T CB 1.359 70.245 68.868 0.029 0.000 1.165 398 T HN 1.213 nan 8.240 nan 0.000 0.482 399 G N 1.318 110.162 108.800 0.073 0.000 2.472 399 G HA2 0.474 4.434 3.960 0.000 0.000 0.205 399 G HA3 0.474 4.434 3.960 0.000 0.000 0.205 399 G C 0.357 175.337 174.900 0.135 0.000 1.270 399 G CA 0.341 45.521 45.100 0.133 0.000 0.974 399 G HN 2.518 nan 8.290 nan 0.000 0.542 400 G N -1.711 107.258 108.800 0.282 0.000 2.895 400 G HA2 0.567 4.527 3.960 0.000 0.000 0.686 400 G HA3 0.567 4.527 3.960 0.000 0.000 0.686 400 G C -0.028 174.960 174.900 0.147 0.000 1.108 400 G CA 0.910 46.174 45.100 0.273 0.000 0.761 400 G HN 2.993 nan 8.290 nan 0.000 0.611 401 A N 0.446 123.361 122.820 0.158 0.000 2.580 401 A HA 1.032 5.352 4.320 0.000 0.000 0.301 401 A C -0.183 177.435 177.584 0.056 0.000 1.054 401 A CA 0.509 52.592 52.037 0.075 0.000 0.751 401 A CB 1.036 20.081 19.000 0.076 0.000 1.275 401 A HN 2.607 nan 8.150 nan 0.000 0.403 402 V N -0.686 119.229 119.914 0.001 0.000 3.147 402 V HA 0.985 5.105 4.120 0.000 0.000 0.306 402 V C -0.192 175.876 176.094 -0.043 0.000 1.209 402 V CA -0.227 62.070 62.300 -0.004 0.000 1.023 402 V CB 1.618 33.447 31.823 0.010 0.000 1.059 402 V HN 1.904 nan 8.190 nan 0.000 0.435 403 S N 2.256 117.942 115.700 -0.022 0.000 2.501 403 S HA 0.899 5.369 4.470 0.000 0.000 0.301 403 S C -0.992 173.488 174.600 -0.200 0.000 1.096 403 S CA -0.730 57.407 58.200 -0.105 0.000 1.063 403 S CB 1.450 64.638 63.200 -0.020 0.000 1.042 403 S HN 0.828 nan 8.310 nan 0.000 0.494 404 L N 2.857 123.851 121.223 -0.381 0.000 2.317 404 L HA 0.564 4.904 4.340 0.000 0.000 0.281 404 L C -0.670 175.960 176.870 -0.400 0.000 1.024 404 L CA -0.325 54.337 54.840 -0.297 0.000 0.810 404 L CB 1.027 42.783 42.059 -0.505 0.000 1.240 404 L HN 0.787 nan 8.230 nan 0.000 0.427 405 H N -0.087 119.177 119.070 0.323 0.000 2.689 405 H HA 0.392 4.948 4.556 0.000 0.000 0.346 405 H C -0.329 175.142 175.328 0.239 0.000 1.037 405 H CA -0.635 55.572 56.048 0.265 0.000 1.234 405 H CB 1.830 31.658 29.762 0.110 0.000 1.572 405 H HN 0.547 nan 8.280 nan 0.000 0.524 406 S N 1.602 117.405 115.700 0.170 0.000 2.575 406 S HA 0.189 4.659 4.470 0.000 0.000 0.295 406 S C 1.040 175.586 174.600 -0.089 0.000 1.267 406 S CA 0.334 58.406 58.200 -0.214 0.000 1.074 406 S CB 0.134 63.227 63.200 -0.179 0.000 0.829 406 S HN 0.809 nan 8.310 nan 0.000 0.497 407 A N 4.448 127.179 122.820 -0.149 0.000 1.938 407 A HA 0.676 4.996 4.320 0.000 0.000 0.207 407 A C 0.973 178.531 177.584 -0.043 0.000 1.292 407 A CA 0.686 52.700 52.037 -0.038 0.000 0.700 407 A CB -0.401 18.615 19.000 0.027 0.000 0.947 407 A HN 1.044 nan 8.150 nan 0.000 0.476 408 G N -2.017 106.729 108.800 -0.089 0.000 2.645 408 G HA2 0.504 4.464 3.960 0.000 0.000 0.292 408 G HA3 0.504 4.464 3.960 0.000 0.000 0.292 408 G C -1.868 172.969 174.900 -0.105 0.000 1.415 408 G CA 0.266 45.323 45.100 -0.071 0.000 0.785 408 G HN 1.003 nan 8.290 nan 0.000 0.483 409 V N 0.131 119.982 119.914 -0.106 0.000 2.760 409 V HA 0.909 5.029 4.120 0.000 0.000 0.309 409 V C -0.169 175.795 176.094 -0.218 0.000 1.077 409 V CA 0.572 62.742 62.300 -0.217 0.000 0.910 409 V CB 1.869 33.606 31.823 -0.143 0.000 1.008 409 V HN 1.687 nan 8.190 nan 0.000 0.424 410 T N 3.784 118.167 114.554 -0.285 0.000 2.696 410 T HA 0.652 5.002 4.350 0.000 0.000 0.291 410 T C -0.745 173.836 174.700 -0.198 0.000 1.095 410 T CA -0.918 61.063 62.100 -0.197 0.000 1.026 410 T CB 1.359 70.129 68.868 -0.163 0.000 1.390 410 T HN 0.621 nan 8.240 nan 0.000 0.513 411 L N 2.049 123.197 121.223 -0.124 0.000 2.350 411 L HA 0.716 5.056 4.340 0.000 0.000 0.275 411 L C 0.399 177.229 176.870 -0.066 0.000 1.099 411 L CA -0.476 54.311 54.840 -0.088 0.000 0.808 411 L CB 1.422 43.447 42.059 -0.057 0.000 1.149 411 L HN 1.100 nan 8.230 nan 0.000 0.442 412 S N 0.491 116.166 115.700 -0.041 0.000 2.643 412 S HA 0.702 5.172 4.470 0.000 0.000 0.270 412 S C -0.885 173.708 174.600 -0.011 0.000 1.166 412 S CA -0.838 57.355 58.200 -0.012 0.000 0.815 412 S CB 2.158 65.355 63.200 -0.007 0.000 1.139 412 S HN 0.445 nan 8.310 nan 0.000 0.472 413 T N 1.605 116.161 114.554 0.002 0.000 2.921 413 T HA 0.511 4.861 4.350 0.000 0.000 0.297 413 T C -1.233 173.404 174.700 -0.105 0.000 1.013 413 T CA -0.700 61.342 62.100 -0.096 0.000 0.990 413 T CB 1.551 70.379 68.868 -0.067 0.000 1.023 413 T HN 0.640 nan 8.240 nan 0.000 0.447 414 Q N 1.755 121.393 119.800 -0.270 0.000 2.241 414 Q HA 0.556 4.896 4.340 0.000 0.000 0.254 414 Q C -1.232 174.519 176.000 -0.415 0.000 0.917 414 Q CA -0.504 55.184 55.803 -0.193 0.000 0.919 414 Q CB 1.480 30.100 28.738 -0.196 0.000 1.237 414 Q HN 0.547 nan 8.270 nan 0.000 0.434 415 F N 0.988 120.910 119.950 -0.046 0.000 2.460 415 F HA 0.357 4.884 4.527 0.000 0.000 0.341 415 F C 0.023 175.815 175.800 -0.015 0.000 1.130 415 F CA -0.335 57.633 58.000 -0.052 0.000 0.962 415 F CB 1.997 40.976 39.000 -0.036 0.000 1.171 415 F HN 0.368 nan 8.300 nan 0.000 0.436 416 T N 1.935 116.536 114.554 0.079 0.000 2.930 416 T HA 0.168 4.518 4.350 0.000 0.000 0.290 416 T C 0.666 175.407 174.700 0.069 0.000 1.052 416 T CA -0.689 61.485 62.100 0.124 0.000 1.017 416 T CB 1.747 70.713 68.868 0.163 0.000 1.137 416 T HN 0.436 nan 8.240 nan 0.000 0.511 417 D N 0.161 120.548 120.400 -0.022 0.000 2.218 417 D HA -0.043 4.597 4.640 0.000 0.000 0.204 417 D C 1.363 177.437 176.300 -0.377 0.000 0.976 417 D CA 1.439 55.274 54.000 -0.275 0.000 0.853 417 D CB 0.080 40.555 40.800 -0.542 0.000 0.939 417 D HN 0.431 nan 8.370 nan 0.000 0.481 418 F N 0.188 120.120 119.950 -0.029 0.000 2.317 418 F HA 0.038 4.565 4.527 0.000 0.000 0.290 418 F C 1.254 176.982 175.800 -0.120 0.000 1.075 418 F CA -0.004 57.958 58.000 -0.063 0.000 1.380 418 F CB -0.018 38.945 39.000 -0.061 0.000 1.093 418 F HN -0.235 nan 8.300 nan 0.000 0.524 419 V N -2.422 117.505 119.914 0.020 0.000 3.188 419 V HA 0.793 4.913 4.120 0.000 0.000 0.305 419 V C -0.876 175.014 176.094 -0.339 0.000 1.232 419 V CA -0.949 61.237 62.300 -0.190 0.000 1.043 419 V CB 1.704 33.329 31.823 -0.329 0.000 1.068 419 V HN 0.050 nan 8.190 nan 0.000 0.439 420 S N 2.360 117.781 115.700 -0.465 0.000 2.561 420 S HA 0.874 5.344 4.470 0.000 0.000 0.303 420 S C -1.004 173.176 174.600 -0.700 0.000 1.110 420 S CA -0.684 57.072 58.200 -0.739 0.000 1.034 420 S CB 0.965 63.742 63.200 -0.706 0.000 1.010 420 S HN 1.056 nan 8.310 nan 0.000 0.482 421 L N 2.723 123.494 121.223 -0.752 0.000 2.404 421 L HA 0.494 4.834 4.340 0.000 0.000 0.272 421 L C -0.371 176.254 176.870 -0.407 0.000 0.980 421 L CA -0.806 53.596 54.840 -0.730 0.000 0.836 421 L CB 1.416 42.770 42.059 -1.174 0.000 1.238 421 L HN 0.665 nan 8.230 nan 0.000 0.408 422 N N 1.869 120.445 118.700 -0.207 0.000 2.452 422 N HA 0.358 5.098 4.740 0.000 0.000 0.266 422 N C -0.233 175.369 175.510 0.153 0.000 1.175 422 N CA 0.005 53.035 53.050 -0.033 0.000 0.945 422 N CB 0.795 39.289 38.487 0.011 0.000 1.063 422 N HN 0.777 nan 8.380 nan 0.000 0.472 423 S N 1.939 117.704 115.700 0.109 0.000 2.903 423 S HA 0.527 4.997 4.470 0.000 0.000 0.314 423 S C -0.971 173.697 174.600 0.113 0.000 1.177 423 S CA -1.007 57.317 58.200 0.207 0.000 0.859 423 S CB 1.029 64.282 63.200 0.090 0.000 1.265 423 S HN 0.220 nan 8.310 nan 0.000 0.584 424 L N 1.277 122.562 121.223 0.103 0.000 2.295 424 L HA 0.601 4.941 4.340 0.000 0.000 0.285 424 L C 0.218 176.852 176.870 -0.393 0.000 1.035 424 L CA -0.639 54.077 54.840 -0.207 0.000 0.806 424 L CB 1.372 43.221 42.059 -0.351 0.000 1.214 424 L HN 0.725 nan 8.230 nan 0.000 0.426 425 R N 2.730 122.953 120.500 -0.462 0.000 2.255 425 R HA 0.424 4.764 4.340 0.000 0.000 0.326 425 R C -1.480 174.477 176.300 -0.572 0.000 0.986 425 R CA -0.438 55.449 56.100 -0.354 0.000 0.847 425 R CB 0.659 30.838 30.300 -0.203 0.000 1.111 425 R HN 0.324 nan 8.270 nan 0.000 0.452 426 F N 4.576 124.511 119.950 -0.025 0.000 2.293 426 F HA 0.376 4.903 4.527 0.000 0.000 0.370 426 F C 0.937 176.567 175.800 -0.283 0.000 1.090 426 F CA -0.650 57.247 58.000 -0.172 0.000 1.133 426 F CB 0.773 39.719 39.000 -0.091 0.000 1.360 426 F HN 0.408 nan 8.300 nan 0.000 0.489 427 R N 2.216 122.575 120.500 -0.235 0.000 2.784 427 R HA 0.405 4.746 4.340 0.000 0.000 0.266 427 R C -1.571 174.543 176.300 -0.310 0.000 1.044 427 R CA 0.302 56.298 56.100 -0.174 0.000 1.151 427 R CB 0.452 30.650 30.300 -0.171 0.000 1.037 427 R HN 0.444 nan 8.270 nan 0.000 0.478 428 F N 0.864 120.938 119.950 0.207 0.000 2.596 428 F HA 0.406 4.934 4.527 0.000 0.000 0.311 428 F C -0.183 175.584 175.800 -0.056 0.000 1.116 428 F CA -0.720 57.334 58.000 0.090 0.000 0.957 428 F CB 1.881 40.919 39.000 0.063 0.000 1.250 428 F HN 0.392 nan 8.300 nan 0.000 0.444 429 R N 3.085 123.655 120.500 0.117 0.000 2.486 429 R HA 0.777 5.117 4.340 0.000 0.000 0.286 429 R C -1.240 175.108 176.300 0.080 0.000 0.999 429 R CA -0.884 55.169 56.100 -0.079 0.000 0.993 429 R CB 1.495 31.771 30.300 -0.040 0.000 1.084 429 R HN 0.538 nan 8.270 nan 0.000 0.487 430 L N 1.093 122.316 121.223 -0.000 0.000 2.346 430 L HA 0.484 4.824 4.340 0.000 0.000 0.274 430 L C -0.255 176.663 176.870 0.079 0.000 1.007 430 L CA -0.752 54.126 54.840 0.064 0.000 0.818 430 L CB 2.239 44.311 42.059 0.021 0.000 1.284 430 L HN 0.542 nan 8.230 nan 0.000 0.424 431 T N 1.726 116.353 114.554 0.121 0.000 2.864 431 T HA 0.265 4.615 4.350 0.000 0.000 0.310 431 T C -0.091 174.628 174.700 0.031 0.000 1.040 431 T CA -0.527 61.621 62.100 0.079 0.000 0.977 431 T CB 1.218 70.173 68.868 0.145 0.000 0.976 431 T HN 0.410 nan 8.240 nan 0.000 0.459 432 V N 2.230 122.138 119.914 -0.010 0.000 2.506 432 V HA 0.212 4.332 4.120 0.000 0.000 0.296 432 V C 0.652 176.654 176.094 -0.153 0.000 1.004 432 V CA -0.137 62.130 62.300 -0.054 0.000 1.150 432 V CB -0.041 31.737 31.823 -0.074 0.000 0.911 432 V HN 0.635 nan 8.190 nan 0.000 0.476 433 E N 3.078 123.221 120.200 -0.095 0.000 2.602 433 E HA 0.239 4.590 4.350 0.000 0.000 0.255 433 E C 0.977 177.484 176.600 -0.155 0.000 1.268 433 E CA -0.611 55.730 56.400 -0.099 0.000 1.007 433 E CB 0.828 30.518 29.700 -0.018 0.000 1.208 433 E HN 0.836 nan 8.360 nan 0.000 0.584 434 E N 0.788 120.948 120.200 -0.068 0.000 1.996 434 E HA -0.069 4.281 4.350 0.000 0.000 0.197 434 E C -1.453 175.268 176.600 0.203 0.000 1.002 434 E CA 0.601 57.013 56.400 0.020 0.000 0.840 434 E CB -1.578 28.144 29.700 0.036 0.000 0.786 434 E HN 0.214 nan 8.360 nan 0.000 0.469 435 P HA -0.090 nan 4.420 nan 0.000 0.185 435 P C -0.645 176.801 177.300 0.244 0.000 0.860 435 P CA 0.510 63.708 63.100 0.162 0.000 1.176 435 P CB -0.260 31.508 31.700 0.113 0.000 1.233 436 S N 3.044 118.881 115.700 0.228 0.000 2.624 436 S HA 0.611 5.081 4.470 0.000 0.000 0.263 436 S C -0.110 174.522 174.600 0.053 0.000 1.287 436 S CA -0.656 57.574 58.200 0.051 0.000 0.990 436 S CB 0.101 63.095 63.200 -0.344 0.000 0.950 436 S HN 0.243 nan 8.310 nan 0.000 0.561 437 F N 0.240 120.139 119.950 -0.084 0.000 2.618 437 F HA 0.907 5.434 4.527 0.000 0.000 0.332 437 F C -0.335 175.403 175.800 -0.103 0.000 1.061 437 F CA -0.751 57.202 58.000 -0.079 0.000 0.974 437 F CB 1.305 40.262 39.000 -0.072 0.000 1.310 437 F HN 0.619 nan 8.300 nan 0.000 0.491 438 S N 0.217 116.022 115.700 0.176 0.000 2.565 438 S HA 0.635 5.105 4.470 0.000 0.000 0.274 438 S C -1.492 173.113 174.600 0.007 0.000 1.144 438 S CA -1.022 57.198 58.200 0.034 0.000 0.849 438 S CB 0.861 64.027 63.200 -0.057 0.000 1.103 438 S HN 0.802 nan 8.310 nan 0.000 0.455 439 I N 2.686 123.199 120.570 -0.095 0.000 2.353 439 I HA 0.395 4.565 4.170 0.000 0.000 0.293 439 I C 1.122 177.114 176.117 -0.207 0.000 0.992 439 I CA -0.517 60.660 61.300 -0.205 0.000 1.268 439 I CB 1.837 39.603 38.000 -0.389 0.000 1.387 439 I HN 0.917 nan 8.210 nan 0.000 0.478 440 T N 2.189 116.631 114.554 -0.186 0.000 2.828 440 T HA 0.249 4.599 4.350 0.000 0.000 0.290 440 T C 0.827 175.401 174.700 -0.209 0.000 1.019 440 T CA -0.493 61.514 62.100 -0.154 0.000 1.031 440 T CB 1.033 69.840 68.868 -0.102 0.000 1.001 440 T HN 0.844 nan 8.240 nan 0.000 0.531 441 R N -1.006 119.404 120.500 -0.151 0.000 3.946 441 R HA -0.174 4.166 4.340 0.000 0.000 0.329 441 R C -0.395 175.822 176.300 -0.137 0.000 1.209 441 R CA 1.264 57.281 56.100 -0.138 0.000 0.909 441 R CB -1.900 28.301 30.300 -0.165 0.000 1.355 441 R HN 0.997 nan 8.270 nan 0.000 0.539 442 T N -1.154 113.304 114.554 -0.161 0.000 2.923 442 T HA 0.347 4.697 4.350 0.000 0.000 0.311 442 T C 0.570 175.198 174.700 -0.120 0.000 1.183 442 T CA -0.439 61.560 62.100 -0.168 0.000 1.020 442 T CB 1.191 69.805 68.868 -0.423 0.000 1.165 442 T HN 0.314 nan 8.240 nan 0.000 0.482 443 R N 2.498 122.977 120.500 -0.035 0.000 2.357 443 R HA 0.091 4.431 4.340 0.000 0.000 0.202 443 R C 0.016 176.314 176.300 -0.003 0.000 1.047 443 R CA 0.279 56.382 56.100 0.005 0.000 1.034 443 R CB -1.261 29.080 30.300 0.068 0.000 0.875 443 R HN 0.308 nan 8.270 nan 0.000 0.473 444 V N 1.442 121.321 119.914 -0.057 0.000 2.398 444 V HA 0.395 4.515 4.120 0.000 0.000 0.286 444 V C -0.180 175.868 176.094 -0.076 0.000 1.026 444 V CA -0.262 62.020 62.300 -0.031 0.000 0.868 444 V CB 1.627 33.455 31.823 0.008 0.000 0.982 444 V HN 0.363 nan 8.190 nan 0.000 0.443 445 S N 3.766 119.417 115.700 -0.082 0.000 2.611 445 S HA 0.675 5.145 4.470 0.000 0.000 0.268 445 S C -0.914 173.578 174.600 -0.180 0.000 1.156 445 S CA -1.118 57.005 58.200 -0.128 0.000 0.817 445 S CB 1.855 64.994 63.200 -0.100 0.000 1.122 445 S HN 0.716 nan 8.310 nan 0.000 0.466 446 R N 0.479 120.823 120.500 -0.260 0.000 2.496 446 R HA -0.155 4.185 4.340 0.000 0.000 0.326 446 R C -1.549 174.485 176.300 -0.444 0.000 1.032 446 R CA 0.537 56.433 56.100 -0.341 0.000 0.827 446 R CB -1.935 28.233 30.300 -0.220 0.000 2.368 446 R HN 0.611 nan 8.270 nan 0.000 0.490 447 L N -1.068 119.724 121.223 -0.717 0.000 2.703 447 L HA 0.497 4.837 4.340 0.000 0.000 0.257 447 L C -0.773 175.524 176.870 -0.955 0.000 0.923 447 L CA -1.374 53.037 54.840 -0.714 0.000 0.936 447 L CB 0.717 42.500 42.059 -0.460 0.000 1.482 447 L HN -0.030 nan 8.230 nan 0.000 0.432 448 Y N 1.209 121.357 120.300 -0.253 0.000 2.334 448 Y HA 0.914 5.464 4.550 0.000 0.000 0.325 448 Y C 1.183 177.174 175.900 0.152 0.000 1.308 448 Y CA 0.387 58.444 58.100 -0.072 0.000 1.389 448 Y CB 1.528 39.994 38.460 0.010 0.000 1.328 448 Y HN 1.115 nan 8.280 nan 0.000 0.532 449 G N -0.083 108.998 108.800 0.469 0.000 2.440 449 G HA2 0.132 4.092 3.960 0.000 0.000 0.684 449 G HA3 0.132 4.092 3.960 0.000 0.000 0.684 449 G C -2.490 172.591 174.900 0.301 0.000 1.309 449 G CA -1.119 44.196 45.100 0.358 0.000 0.931 449 G HN 0.620 nan 8.290 nan 0.000 0.612 450 L N 2.722 124.009 121.223 0.106 0.000 2.280 450 L HA 0.758 5.098 4.340 0.000 0.000 0.287 450 L C -1.962 174.880 176.870 -0.046 0.000 1.023 450 L CA -2.049 52.775 54.840 -0.026 0.000 0.819 450 L CB 1.785 43.812 42.059 -0.053 0.000 1.212 450 L HN 0.497 nan 8.230 nan 0.000 0.420 451 P HA 0.204 nan 4.420 nan 0.000 0.286 451 P C -0.584 176.568 177.300 -0.247 0.000 1.261 451 P CA -0.645 62.298 63.100 -0.262 0.000 0.821 451 P CB 1.686 32.993 31.700 -0.656 0.000 1.013 452 A N 2.520 125.079 122.820 -0.434 0.000 2.223 452 A HA 0.231 4.552 4.320 0.000 0.000 0.222 452 A C 1.718 178.961 177.584 -0.568 0.000 1.317 452 A CA 0.827 52.311 52.037 -0.922 0.000 0.985 452 A CB -1.300 16.584 19.000 -1.861 0.000 0.858 452 A HN 0.605 nan 8.150 nan 0.000 0.496 453 A N 0.441 122.997 122.820 -0.441 0.000 1.835 453 A HA 0.034 4.354 4.320 0.000 0.000 0.213 453 A C 1.265 178.649 177.584 -0.333 0.000 1.210 453 A CA 1.310 53.060 52.037 -0.479 0.000 0.605 453 A CB -0.101 18.668 19.000 -0.386 0.000 0.860 453 A HN 0.490 nan 8.150 nan 0.000 0.447 454 N N -1.062 117.521 118.700 -0.195 0.000 2.733 454 N HA 0.296 5.036 4.740 0.000 0.000 0.271 454 N C -2.614 172.842 175.510 -0.090 0.000 1.720 454 N CA -1.662 51.334 53.050 -0.091 0.000 0.803 454 N CB 0.890 39.372 38.487 -0.009 0.000 1.208 454 N HN -0.079 nan 8.380 nan 0.000 0.498 455 P HA -0.033 nan 4.420 nan 0.000 0.216 455 P C 0.947 178.274 177.300 0.046 0.000 1.150 455 P CA 1.014 64.007 63.100 -0.179 0.000 0.837 455 P CB 0.453 31.887 31.700 -0.444 0.000 0.786 456 N N -0.803 117.960 118.700 0.106 0.000 2.171 456 N HA -0.112 4.628 4.740 0.000 0.000 0.184 456 N C 0.468 175.966 175.510 -0.021 0.000 1.021 456 N CA 1.009 54.119 53.050 0.100 0.000 0.854 456 N CB -1.260 37.244 38.487 0.027 0.000 0.994 456 N HN 0.105 nan 8.380 nan 0.000 0.426 457 N N -0.012 118.679 118.700 -0.015 0.000 2.681 457 N HA -0.215 4.525 4.740 0.000 0.000 0.259 457 N C 0.747 176.210 175.510 -0.079 0.000 1.066 457 N CA 1.344 54.376 53.050 -0.030 0.000 0.717 457 N CB -1.280 37.212 38.487 0.008 0.000 0.885 457 N HN 0.448 nan 8.380 nan 0.000 0.547 458 G N 0.040 108.788 108.800 -0.086 0.000 2.562 458 G HA2 -0.434 3.526 3.960 0.000 0.000 0.241 458 G HA3 -0.434 3.526 3.960 0.000 0.000 0.241 458 G C 0.257 175.051 174.900 -0.177 0.000 1.120 458 G CA 0.926 45.960 45.100 -0.110 0.000 0.673 458 G HN 0.749 nan 8.290 nan 0.000 0.519 459 K N 0.884 121.133 120.400 -0.251 0.000 2.489 459 K HA 0.213 4.533 4.320 0.000 0.000 0.278 459 K C 1.154 177.497 176.600 -0.429 0.000 1.000 459 K CA 0.433 56.483 56.287 -0.394 0.000 1.012 459 K CB 0.824 32.972 32.500 -0.587 0.000 0.903 459 K HN 0.275 nan 8.250 nan 0.000 0.485 460 E N 2.699 122.617 120.200 -0.471 0.000 2.204 460 E HA -0.125 4.225 4.350 0.000 0.000 0.194 460 E C -0.678 175.630 176.600 -0.488 0.000 0.989 460 E CA 1.309 57.459 56.400 -0.417 0.000 0.824 460 E CB 0.122 29.613 29.700 -0.348 0.000 0.756 460 E HN 0.490 nan 8.360 nan 0.000 0.477 461 Y N -4.110 115.881 120.300 -0.515 0.000 2.661 461 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 461 Y C -1.786 173.736 175.900 -0.631 0.000 1.186 461 Y CA -1.899 55.833 58.100 -0.614 0.000 1.137 461 Y CB -0.236 37.874 38.460 -0.582 0.000 1.354 461 Y HN -0.241 nan 8.280 nan 0.000 0.469 462 Y N 1.641 121.745 120.300 -0.328 0.000 2.334 462 Y HA 0.568 5.118 4.550 0.000 0.000 0.328 462 Y C 0.339 176.061 175.900 -0.297 0.000 1.130 462 Y CA -0.534 57.322 58.100 -0.406 0.000 1.163 462 Y CB 1.633 39.670 38.460 -0.704 0.000 1.207 462 Y HN 0.743 nan 8.280 nan 0.000 0.471 463 E N 1.711 121.989 120.200 0.129 0.000 2.256 463 E HA 0.752 5.102 4.350 0.000 0.000 0.267 463 E C -1.904 174.772 176.600 0.127 0.000 0.892 463 E CA -0.728 55.743 56.400 0.119 0.000 0.775 463 E CB 1.949 31.728 29.700 0.132 0.000 1.207 463 E HN 0.447 nan 8.360 nan 0.000 0.420 464 V N 1.892 121.871 119.914 0.108 0.000 2.733 464 V HA 0.637 4.757 4.120 0.000 0.000 0.306 464 V C -0.637 175.433 176.094 -0.040 0.000 1.084 464 V CA -0.696 61.639 62.300 0.058 0.000 0.905 464 V CB 1.606 33.492 31.823 0.106 0.000 1.010 464 V HN 0.814 nan 8.190 nan 0.000 0.424 465 A N 2.629 125.409 122.820 -0.065 0.000 2.311 465 A HA 1.078 5.398 4.320 0.000 0.000 0.334 465 A C 0.255 177.775 177.584 -0.107 0.000 1.139 465 A CA 0.087 52.053 52.037 -0.118 0.000 0.830 465 A CB 1.846 20.778 19.000 -0.113 0.000 1.234 465 A HN 1.782 nan 8.150 nan 0.000 0.483 466 G N -0.194 108.532 108.800 -0.124 0.000 2.321 466 G HA2 0.582 4.542 3.960 0.000 0.000 0.296 466 G HA3 0.582 4.542 3.960 0.000 0.000 0.296 466 G C -1.244 173.607 174.900 -0.081 0.000 1.287 466 G CA -0.261 44.781 45.100 -0.096 0.000 0.846 466 G HN 1.336 nan 8.290 nan 0.000 0.508 467 R N -1.560 118.916 120.500 -0.040 0.000 2.799 467 R HA 0.869 5.209 4.340 0.000 0.000 0.270 467 R C -1.254 175.087 176.300 0.068 0.000 1.010 467 R CA -0.950 55.112 56.100 -0.063 0.000 0.916 467 R CB 1.857 32.094 30.300 -0.105 0.000 1.228 467 R HN 1.252 nan 8.270 nan 0.000 0.469 468 F N -1.730 118.253 119.950 0.055 0.000 2.692 468 F HA 0.779 5.306 4.527 0.000 0.000 0.320 468 F C -1.225 174.614 175.800 0.064 0.000 1.123 468 F CA -1.265 56.786 58.000 0.085 0.000 0.961 468 F CB 2.094 41.186 39.000 0.153 0.000 1.383 468 F HN 0.555 nan 8.300 nan 0.000 0.483 469 S N 1.926 117.883 115.700 0.429 0.000 2.776 469 S HA 0.768 5.238 4.470 0.000 0.000 0.284 469 S C -1.616 173.149 174.600 0.275 0.000 1.160 469 S CA -0.493 57.873 58.200 0.276 0.000 1.051 469 S CB 0.546 63.818 63.200 0.120 0.000 1.037 469 S HN 1.170 nan 8.310 nan 0.000 0.485 470 L N 2.504 123.901 121.223 0.290 0.000 2.359 470 L HA 0.821 5.161 4.340 0.000 0.000 0.256 470 L C -1.388 175.572 176.870 0.150 0.000 1.026 470 L CA -0.842 54.102 54.840 0.174 0.000 0.828 470 L CB 1.338 43.461 42.059 0.106 0.000 1.406 470 L HN 0.543 nan 8.230 nan 0.000 0.413 471 I N 1.448 122.083 120.570 0.108 0.000 2.495 471 I HA 0.401 4.571 4.170 0.000 0.000 0.277 471 I C -0.224 175.968 176.117 0.126 0.000 1.045 471 I CA -0.281 61.077 61.300 0.097 0.000 1.135 471 I CB 1.515 39.548 38.000 0.055 0.000 1.241 471 I HN 0.766 nan 8.210 nan 0.000 0.469 472 S N 5.636 121.451 115.700 0.193 0.000 2.554 472 S HA 0.510 4.981 4.470 0.000 0.000 0.278 472 S C -0.584 174.157 174.600 0.235 0.000 1.242 472 S CA -0.540 57.788 58.200 0.212 0.000 1.051 472 S CB 1.252 64.578 63.200 0.210 0.000 0.986 472 S HN 0.457 nan 8.310 nan 0.000 0.502 473 L N 6.892 128.279 121.223 0.273 0.000 2.302 473 L HA 0.529 4.869 4.340 0.000 0.000 0.285 473 L C -0.735 176.360 176.870 0.376 0.000 1.090 473 L CA 0.083 55.115 54.840 0.320 0.000 0.866 473 L CB 0.246 42.465 42.059 0.266 0.000 1.244 473 L HN 0.517 nan 8.230 nan 0.000 0.435 474 V N 7.137 127.191 119.914 0.233 0.000 2.966 474 V HA 0.575 4.695 4.120 0.000 0.000 0.317 474 V C -1.879 174.072 176.094 -0.239 0.000 1.070 474 V CA -1.650 60.677 62.300 0.045 0.000 1.008 474 V CB 1.767 33.666 31.823 0.127 0.000 1.070 474 V HN 0.612 nan 8.190 nan 0.000 0.457 475 P HA 0.067 nan 4.420 nan 0.000 0.282 475 P C 0.612 177.701 177.300 -0.351 0.000 1.286 475 P CA -0.041 62.572 63.100 -0.812 0.000 0.777 475 P CB 0.326 31.462 31.700 -0.940 0.000 1.184 476 S N -1.918 113.606 115.700 -0.293 0.000 2.607 476 S HA 0.026 4.496 4.470 0.000 0.000 0.224 476 S C 0.619 175.230 174.600 0.019 0.000 0.969 476 S CA 0.440 58.599 58.200 -0.067 0.000 0.927 476 S CB -0.792 62.395 63.200 -0.022 0.000 0.772 476 S HN 0.398 nan 8.310 nan 0.000 0.533 477 N N -0.125 118.614 118.700 0.066 0.000 2.732 477 N HA 0.227 4.967 4.740 0.000 0.000 0.259 477 N C -1.884 173.693 175.510 0.111 0.000 1.402 477 N CA -0.334 52.776 53.050 0.100 0.000 0.829 477 N CB 1.935 40.494 38.487 0.119 0.000 1.495 477 N HN -0.063 nan 8.380 nan 0.000 0.511 478 D N 0.642 121.086 120.400 0.074 0.000 2.525 478 D HA 0.199 4.839 4.640 0.000 0.000 0.229 478 D C -0.301 176.029 176.300 0.051 0.000 1.202 478 D CA 0.063 54.106 54.000 0.071 0.000 0.828 478 D CB 0.501 41.338 40.800 0.061 0.000 1.008 478 D HN 0.405 nan 8.370 nan 0.000 0.493 479 D N -0.613 119.808 120.400 0.035 0.000 2.431 479 D HA -0.019 4.621 4.640 0.000 0.000 0.235 479 D C 0.467 176.765 176.300 -0.003 0.000 0.980 479 D CA 0.160 54.144 54.000 -0.026 0.000 0.912 479 D CB 0.112 40.843 40.800 -0.115 0.000 1.056 479 D HN 0.128 nan 8.370 nan 0.000 0.494 480 Y N 1.631 121.910 120.300 -0.035 0.000 2.960 480 Y HA 0.026 4.576 4.550 0.000 0.000 0.345 480 Y C 1.039 176.923 175.900 -0.026 0.000 1.277 480 Y CA 0.981 59.056 58.100 -0.042 0.000 1.508 480 Y CB 0.306 38.720 38.460 -0.077 0.000 1.317 480 Y HN -0.091 nan 8.280 nan 0.000 0.639 481 Q N -0.259 119.655 119.800 0.189 0.000 2.590 481 Q HA 0.527 4.867 4.340 0.000 0.000 0.295 481 Q C -1.416 174.635 176.000 0.085 0.000 0.973 481 Q CA -1.069 54.796 55.803 0.103 0.000 0.768 481 Q CB 2.586 31.362 28.738 0.064 0.000 1.479 481 Q HN 0.552 nan 8.270 nan 0.000 0.419 482 T N 1.388 115.974 114.554 0.052 0.000 2.876 482 T HA 0.497 4.847 4.350 0.000 0.000 0.289 482 T C -2.569 172.133 174.700 0.002 0.000 1.014 482 T CA -1.296 60.822 62.100 0.029 0.000 0.986 482 T CB 1.313 70.193 68.868 0.021 0.000 1.021 482 T HN 0.283 nan 8.240 nan 0.000 0.458 483 P HA 0.215 nan 4.420 nan 0.000 0.261 483 P C 0.210 177.467 177.300 -0.072 0.000 1.183 483 P CA 0.108 63.191 63.100 -0.029 0.000 0.761 483 P CB 0.545 32.233 31.700 -0.019 0.000 0.785 484 I N 1.717 122.228 120.570 -0.098 0.000 4.124 484 I HA 0.034 4.204 4.170 0.000 0.000 0.311 484 I C 0.466 176.457 176.117 -0.210 0.000 1.259 484 I CA 0.300 61.489 61.300 -0.186 0.000 1.315 484 I CB 0.373 38.255 38.000 -0.198 0.000 1.223 484 I HN 0.346 nan 8.210 nan 0.000 0.441 485 T N 0.055 114.529 114.554 -0.133 0.000 2.904 485 T HA 0.348 4.698 4.350 0.000 0.000 0.290 485 T C -0.109 174.547 174.700 -0.072 0.000 1.018 485 T CA -0.605 61.435 62.100 -0.100 0.000 1.075 485 T CB 1.310 70.147 68.868 -0.052 0.000 0.986 485 T HN 0.058 nan 8.240 nan 0.000 0.523 486 N N 0.355 119.024 118.700 -0.052 0.000 2.525 486 N HA 0.679 5.419 4.740 0.000 0.000 0.288 486 N C -1.080 174.405 175.510 -0.041 0.000 1.242 486 N CA -0.909 52.120 53.050 -0.035 0.000 0.905 486 N CB 2.023 40.497 38.487 -0.022 0.000 1.258 486 N HN 0.893 nan 8.380 nan 0.000 0.551 487 S N -1.158 114.517 115.700 -0.041 0.000 2.446 487 S HA 0.397 4.867 4.470 0.000 0.000 0.230 487 S C -1.115 173.455 174.600 -0.051 0.000 1.051 487 S CA -0.818 57.347 58.200 -0.058 0.000 1.113 487 S CB -0.374 62.801 63.200 -0.040 0.000 1.184 487 S HN 0.169 nan 8.310 nan 0.000 0.435 488 V N 2.426 122.296 119.914 -0.073 0.000 2.472 488 V HA 0.688 4.808 4.120 0.000 0.000 0.290 488 V C 0.222 176.280 176.094 -0.060 0.000 1.037 488 V CA -0.539 61.727 62.300 -0.055 0.000 0.908 488 V CB 1.637 33.430 31.823 -0.049 0.000 0.985 488 V HN 0.920 nan 8.190 nan 0.000 0.454 489 T N 3.024 117.550 114.554 -0.047 0.000 3.741 489 T HA 0.237 4.587 4.350 0.000 0.000 0.242 489 T C -0.393 174.283 174.700 -0.040 0.000 1.042 489 T CA -0.028 62.047 62.100 -0.042 0.000 1.278 489 T CB 0.713 69.560 68.868 -0.035 0.000 0.994 489 T HN 0.437 nan 8.240 nan 0.000 0.594 490 V N 1.791 121.678 119.914 -0.045 0.000 2.966 490 V HA 0.620 4.740 4.120 0.000 0.000 0.317 490 V C -0.144 175.926 176.094 -0.040 0.000 1.070 490 V CA -0.669 61.603 62.300 -0.047 0.000 1.008 490 V CB 0.958 32.745 31.823 -0.061 0.000 1.070 490 V HN 0.622 nan 8.190 nan 0.000 0.457 491 R N 3.038 123.515 120.500 -0.038 0.000 3.332 491 R HA -0.139 4.201 4.340 0.000 0.000 0.263 491 R C 0.969 177.254 176.300 -0.026 0.000 1.053 491 R CA 0.732 56.814 56.100 -0.031 0.000 0.705 491 R CB -1.929 28.353 30.300 -0.030 0.000 1.166 491 R HN 0.877 nan 8.270 nan 0.000 0.427 492 Q N 0.683 120.468 119.800 -0.025 0.000 2.297 492 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 492 Q C 1.622 177.612 176.000 -0.017 0.000 0.981 492 Q CA 2.153 57.943 55.803 -0.021 0.000 0.876 492 Q CB 0.014 28.741 28.738 -0.019 0.000 0.921 492 Q HN 0.654 nan 8.270 nan 0.000 0.446 493 D N 0.090 120.480 120.400 -0.017 0.000 2.097 493 D HA -0.174 4.466 4.640 0.000 0.000 0.197 493 D C 2.065 178.357 176.300 -0.013 0.000 0.984 493 D CA 0.829 54.821 54.000 -0.014 0.000 0.826 493 D CB -0.780 40.011 40.800 -0.014 0.000 0.973 493 D HN 0.229 nan 8.370 nan 0.000 0.460 494 L N 0.507 121.721 121.223 -0.015 0.000 1.970 494 L HA -0.187 4.153 4.340 0.000 0.000 0.212 494 L C 2.885 179.747 176.870 -0.014 0.000 1.071 494 L CA 1.877 56.708 54.840 -0.014 0.000 0.751 494 L CB -0.753 41.297 42.059 -0.016 0.000 0.889 494 L HN 0.127 nan 8.230 nan 0.000 0.432 495 E N 0.261 120.451 120.200 -0.015 0.000 2.136 495 E HA -0.352 3.998 4.350 0.000 0.000 0.208 495 E C 2.295 178.889 176.600 -0.010 0.000 1.035 495 E CA 2.110 58.501 56.400 -0.014 0.000 0.838 495 E CB -0.037 29.653 29.700 -0.016 0.000 0.748 495 E HN 0.287 nan 8.360 nan 0.000 0.459 496 R N -0.016 120.479 120.500 -0.010 0.000 2.064 496 R HA -0.163 4.177 4.340 0.000 0.000 0.228 496 R C 2.570 178.868 176.300 -0.004 0.000 1.144 496 R CA 1.910 58.006 56.100 -0.006 0.000 0.932 496 R CB -0.184 30.112 30.300 -0.007 0.000 0.833 496 R HN 0.233 nan 8.270 nan 0.000 0.429 497 Q N 0.377 120.174 119.800 -0.006 0.000 2.096 497 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 497 Q C 2.172 178.169 176.000 -0.004 0.000 0.993 497 Q CA 1.931 57.731 55.803 -0.004 0.000 0.862 497 Q CB -0.339 28.395 28.738 -0.006 0.000 0.915 497 Q HN 0.296 nan 8.270 nan 0.000 0.416 498 L N 0.465 121.683 121.223 -0.008 0.000 1.955 498 L HA -0.092 4.248 4.340 0.000 0.000 0.213 498 L C 2.166 179.034 176.870 -0.005 0.000 1.072 498 L CA 2.618 57.450 54.840 -0.012 0.000 0.755 498 L CB -1.366 40.683 42.059 -0.017 0.000 0.888 498 L HN 0.182 nan 8.230 nan 0.000 0.432 499 G N -1.161 107.637 108.800 -0.002 0.000 2.505 499 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 499 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 499 G C 1.479 176.388 174.900 0.015 0.000 1.145 499 G CA 1.024 46.128 45.100 0.006 0.000 0.761 499 G HN 0.618 nan 8.290 nan 0.000 0.571 500 E N -0.557 119.650 120.200 0.012 0.000 2.110 500 E HA -0.094 4.256 4.350 0.000 0.000 0.193 500 E C 2.394 179.011 176.600 0.028 0.000 0.988 500 E CA 0.707 57.117 56.400 0.017 0.000 0.804 500 E CB -0.146 29.560 29.700 0.011 0.000 0.745 500 E HN 0.368 nan 8.360 nan 0.000 0.458 501 L N 1.312 122.550 121.223 0.025 0.000 2.056 501 L HA -0.137 4.203 4.340 0.000 0.000 0.207 501 L C 2.306 179.220 176.870 0.073 0.000 1.078 501 L CA 1.646 56.508 54.840 0.037 0.000 0.749 501 L CB -0.462 41.602 42.059 0.009 0.000 0.901 501 L HN -0.095 nan 8.230 nan 0.000 0.433 502 R N 0.165 120.697 120.500 0.053 0.000 2.117 502 R HA -0.177 4.163 4.340 0.000 0.000 0.243 502 R C 1.988 178.369 176.300 0.135 0.000 1.143 502 R CA 1.671 57.823 56.100 0.088 0.000 0.968 502 R CB -0.572 29.756 30.300 0.047 0.000 0.863 502 R HN 0.482 nan 8.270 nan 0.000 0.444 503 E N 0.915 121.166 120.200 0.084 0.000 1.998 503 E HA -0.182 4.168 4.350 0.000 0.000 0.196 503 E C 1.927 178.571 176.600 0.073 0.000 1.003 503 E CA 1.620 58.059 56.400 0.065 0.000 0.829 503 E CB -0.481 29.242 29.700 0.038 0.000 0.777 503 E HN 0.523 nan 8.360 nan 0.000 0.460 504 E N 0.079 120.321 120.200 0.070 0.000 2.136 504 E HA -0.234 4.116 4.350 0.000 0.000 0.202 504 E C 1.953 178.603 176.600 0.082 0.000 1.019 504 E CA 1.300 57.737 56.400 0.061 0.000 0.819 504 E CB -0.348 29.389 29.700 0.062 0.000 0.739 504 E HN 0.136 nan 8.360 nan 0.000 0.458 505 F N 2.271 122.216 119.950 -0.008 0.000 2.014 505 F HA -0.226 4.301 4.527 0.000 0.000 0.295 505 F C 1.964 177.759 175.800 -0.009 0.000 1.145 505 F CA 1.871 59.865 58.000 -0.009 0.000 1.178 505 F CB -0.604 38.390 39.000 -0.010 0.000 0.972 505 F HN -0.125 nan 8.300 nan 0.000 0.476 506 N N 0.790 119.501 118.700 0.018 0.000 2.073 506 N HA -0.312 4.428 4.740 0.000 0.000 0.199 506 N C 1.893 177.288 175.510 -0.193 0.000 1.023 506 N CA 2.166 55.148 53.050 -0.113 0.000 0.880 506 N CB -1.097 37.415 38.487 0.043 0.000 1.052 506 N HN 0.511 nan 8.380 nan 0.000 0.449 507 A N 0.582 123.339 122.820 -0.105 0.000 1.859 507 A HA -0.182 4.138 4.320 0.000 0.000 0.218 507 A C 2.268 179.769 177.584 -0.139 0.000 1.209 507 A CA 1.832 53.815 52.037 -0.091 0.000 0.639 507 A CB -1.170 17.803 19.000 -0.045 0.000 0.835 507 A HN 0.320 nan 8.150 nan 0.000 0.450 508 L N -0.307 120.817 121.223 -0.166 0.000 2.079 508 L HA -0.126 4.214 4.340 0.000 0.000 0.210 508 L C 2.626 179.343 176.870 -0.254 0.000 1.081 508 L CA 2.544 57.279 54.840 -0.175 0.000 0.752 508 L CB -0.598 41.372 42.059 -0.148 0.000 0.896 508 L HN 0.393 nan 8.230 nan 0.000 0.433 509 S N -1.125 114.303 115.700 -0.453 0.000 2.359 509 S HA -0.309 4.161 4.470 0.000 0.000 0.224 509 S C 2.028 176.482 174.600 -0.242 0.000 1.035 509 S CA 1.756 59.672 58.200 -0.474 0.000 1.018 509 S CB -0.364 62.372 63.200 -0.773 0.000 0.876 509 S HN 0.743 nan 8.310 nan 0.000 0.448 510 Q N 0.692 120.374 119.800 -0.196 0.000 1.993 510 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 510 Q C 2.179 178.125 176.000 -0.091 0.000 0.984 510 Q CA 1.936 57.671 55.803 -0.114 0.000 0.837 510 Q CB -0.621 28.065 28.738 -0.087 0.000 0.902 510 Q HN 0.725 nan 8.270 nan 0.000 0.423 511 E N 0.176 120.321 120.200 -0.091 0.000 2.136 511 E HA -0.198 4.152 4.350 0.000 0.000 0.202 511 E C 0.820 177.382 176.600 -0.062 0.000 1.019 511 E CA 1.251 57.611 56.400 -0.066 0.000 0.819 511 E CB -0.121 29.541 29.700 -0.063 0.000 0.739 511 E HN 0.536 nan 8.360 nan 0.000 0.458 512 I N -0.094 120.429 120.570 -0.078 0.000 3.595 512 I HA 0.130 4.300 4.170 0.000 0.000 0.336 512 I C 0.590 176.671 176.117 -0.059 0.000 1.402 512 I CA 0.124 61.386 61.300 -0.064 0.000 1.223 512 I CB 0.326 38.285 38.000 -0.068 0.000 1.455 512 I HN 0.142 nan 8.210 nan 0.000 0.456 513 A N 0.915 123.703 122.820 -0.053 0.000 1.806 513 A HA 0.108 4.428 4.320 0.000 0.000 0.193 513 A C 1.527 179.092 177.584 -0.032 0.000 1.883 513 A CA -0.100 51.911 52.037 -0.042 0.000 1.434 513 A CB -0.079 18.892 19.000 -0.048 0.000 1.505 513 A HN 0.299 nan 8.150 nan 0.000 0.364 514 M N 0.754 120.333 119.600 -0.036 0.000 2.476 514 M HA 0.063 4.543 4.480 0.000 0.000 0.262 514 M C 1.918 178.203 176.300 -0.024 0.000 1.079 514 M CA 1.603 56.886 55.300 -0.028 0.000 1.104 514 M CB -0.270 32.312 32.600 -0.030 0.000 1.409 514 M HN 0.492 nan 8.290 nan 0.000 0.467 515 S N -0.418 115.266 115.700 -0.027 0.000 2.303 515 S HA -0.113 4.357 4.470 0.000 0.000 0.207 515 S C 1.699 176.288 174.600 -0.018 0.000 1.025 515 S CA 0.965 59.151 58.200 -0.022 0.000 0.953 515 S CB -0.287 62.898 63.200 -0.025 0.000 0.932 515 S HN 0.578 nan 8.310 nan 0.000 0.472 516 Q N 0.502 120.291 119.800 -0.019 0.000 2.340 516 Q HA -0.144 4.196 4.340 0.000 0.000 0.215 516 Q C 0.634 176.627 176.000 -0.011 0.000 0.998 516 Q CA 1.085 56.880 55.803 -0.014 0.000 0.921 516 Q CB -0.704 28.026 28.738 -0.014 0.000 0.926 516 Q HN 0.564 nan 8.270 nan 0.000 0.426 517 L N 1.502 122.717 121.223 -0.013 0.000 2.544 517 L HA 0.036 4.376 4.340 0.000 0.000 0.240 517 L C 0.869 177.734 176.870 -0.009 0.000 1.421 517 L CA -0.054 54.780 54.840 -0.010 0.000 1.206 517 L CB -0.362 41.691 42.059 -0.011 0.000 1.463 517 L HN 0.235 nan 8.230 nan 0.000 0.437 518 I N -0.567 119.998 120.570 -0.008 0.000 3.812 518 I HA -0.032 4.138 4.170 0.000 0.000 0.320 518 I C 0.707 176.821 176.117 -0.005 0.000 1.276 518 I CA 0.068 61.364 61.300 -0.007 0.000 1.164 518 I CB -0.061 37.935 38.000 -0.007 0.000 1.009 518 I HN 0.314 nan 8.210 nan 0.000 0.431 519 D N 2.043 122.440 120.400 -0.005 0.000 2.423 519 D HA 0.036 4.676 4.640 0.000 0.000 0.263 519 D C 0.437 176.735 176.300 -0.004 0.000 1.255 519 D CA 0.792 54.789 54.000 -0.004 0.000 0.965 519 D CB -0.072 40.726 40.800 -0.003 0.000 0.933 519 D HN 0.328 nan 8.370 nan 0.000 0.507 520 L N 0.000 121.221 121.223 -0.004 0.000 2.949 520 L HA 0.000 4.340 4.340 0.000 0.000 0.249 520 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 520 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 520 L HN 0.000 nan 8.230 nan 0.000 0.502