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 3d0h_1_F DATA FIRST_RESID 324 DATA SEQUENCE PFGEVFNATK FPSVYAWERK KISNCVADYS VLYNSTFFST FKcYGVSATK DATA SEQUENCE LNXXXXXXVY ADSFVVKGDD VRQIAPGQTG VIADYNYKLP DDFMGcVLAW DATA SEQUENCE NTRNIDATST GNYNYKYRYL RHGKLRPFER DISNVPFSPD GKPcTPPALN DATA SEQUENCE cYWPLKDYGF YTTSGIGYQP YRVVVLSFE 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 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P C 0.000 177.293 177.300 -0.011 0.000 1.155 324 P CA 0.000 63.028 63.100 -0.121 0.000 0.800 324 P CB 0.000 31.608 31.700 -0.153 0.000 0.726 325 F N 1.276 121.266 119.950 0.066 0.000 2.149 325 F HA 0.110 4.637 4.527 -0.000 0.000 0.294 325 F C 2.461 178.441 175.800 0.301 0.000 1.095 325 F CA 0.999 59.120 58.000 0.202 0.000 1.276 325 F CB -0.230 38.892 39.000 0.204 0.000 1.023 325 F HN 0.091 nan 8.300 nan 0.000 0.480 326 G N -0.571 108.453 108.800 0.372 0.000 2.615 326 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.213 326 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.213 326 G C 1.235 176.277 174.900 0.236 0.000 1.135 326 G CA 0.624 45.877 45.100 0.254 0.000 0.772 326 G HN 0.383 nan 8.290 nan 0.000 0.542 327 E N -0.741 119.589 120.200 0.217 0.000 2.474 327 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 327 E C 1.933 178.613 176.600 0.133 0.000 1.041 327 E CA -0.077 56.408 56.400 0.141 0.000 0.874 327 E CB 0.317 30.064 29.700 0.078 0.000 0.914 327 E HN 0.337 nan 8.360 nan 0.000 0.498 328 V N 0.157 120.185 119.914 0.190 0.000 2.695 328 V HA 0.052 4.171 4.120 -0.000 0.000 0.230 328 V C 0.721 176.911 176.094 0.160 0.000 1.110 328 V CA 0.395 62.701 62.300 0.009 0.000 1.159 328 V CB -0.296 31.402 31.823 -0.207 0.000 0.875 328 V HN 0.160 nan 8.190 nan 0.000 0.502 329 F N 2.293 122.413 119.950 0.283 0.000 2.468 329 F HA 0.495 5.021 4.527 -0.000 0.000 0.356 329 F C 0.970 176.920 175.800 0.251 0.000 1.167 329 F CA -0.260 57.980 58.000 0.400 0.000 1.135 329 F CB -0.289 38.849 39.000 0.230 0.000 1.197 329 F HN 0.178 nan 8.300 nan 0.000 0.569 330 N N 0.659 119.679 118.700 0.532 0.000 2.715 330 N HA -0.129 4.611 4.740 -0.000 0.000 0.144 330 N C -0.071 175.622 175.510 0.305 0.000 1.517 330 N CA 0.484 53.730 53.050 0.328 0.000 2.592 330 N CB -0.549 38.065 38.487 0.211 0.000 1.304 330 N HN 0.616 nan 8.380 nan 0.000 0.959 331 A N 1.358 124.391 122.820 0.354 0.000 2.522 331 A HA 0.297 4.617 4.320 -0.000 0.000 0.256 331 A C 1.795 179.564 177.584 0.309 0.000 1.086 331 A CA 1.383 53.567 52.037 0.246 0.000 0.763 331 A CB 0.098 19.165 19.000 0.111 0.000 1.024 331 A HN 0.335 nan 8.150 nan 0.000 0.502 332 T N 1.808 116.484 114.554 0.204 0.000 2.635 332 T HA -0.261 4.089 4.350 -0.000 0.000 0.265 332 T C 0.850 175.682 174.700 0.220 0.000 1.058 332 T CA 2.307 64.516 62.100 0.181 0.000 1.162 332 T CB -0.576 68.363 68.868 0.117 0.000 0.859 332 T HN 0.840 nan 8.240 nan 0.000 0.449 333 K N -0.544 119.992 120.400 0.227 0.000 2.295 333 K HA 0.722 5.042 4.320 -0.000 0.000 0.239 333 K C -1.241 175.603 176.600 0.407 0.000 0.991 333 K CA -1.063 55.384 56.287 0.266 0.000 0.845 333 K CB 0.609 33.200 32.500 0.151 0.000 1.197 333 K HN 0.214 nan 8.250 nan 0.000 0.441 334 F N 0.250 120.283 119.950 0.138 0.000 2.613 334 F HA 0.547 5.074 4.527 -0.000 0.000 0.314 334 F C -2.251 173.684 175.800 0.225 0.000 1.075 334 F CA -2.005 56.080 58.000 0.142 0.000 0.945 334 F CB 2.116 41.168 39.000 0.087 0.000 1.310 334 F HN 0.527 nan 8.300 nan 0.000 0.467 335 P HA 0.295 nan 4.420 nan 0.000 0.279 335 P C -0.924 176.652 177.300 0.460 0.000 1.276 335 P CA -0.401 62.857 63.100 0.264 0.000 0.801 335 P CB 0.974 32.750 31.700 0.127 0.000 1.127 336 S N -0.575 115.347 115.700 0.370 0.000 2.601 336 S HA 0.112 4.582 4.470 -0.000 0.000 0.271 336 S C 1.806 176.631 174.600 0.374 0.000 1.305 336 S CA -0.678 57.822 58.200 0.501 0.000 1.022 336 S CB 0.539 64.046 63.200 0.511 0.000 0.940 336 S HN 0.344 nan 8.310 nan 0.000 0.525 337 V N 1.530 121.699 119.914 0.425 0.000 2.324 337 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 337 V C 1.891 178.141 176.094 0.260 0.000 1.060 337 V CA 2.158 64.564 62.300 0.177 0.000 1.042 337 V CB -1.790 30.063 31.823 0.050 0.000 0.650 337 V HN 1.021 nan 8.190 nan 0.000 0.450 338 Y N 1.913 122.357 120.300 0.240 0.000 2.333 338 Y HA 0.291 4.841 4.550 -0.000 0.000 0.290 338 Y C 1.855 177.884 175.900 0.215 0.000 1.144 338 Y CA 0.998 59.236 58.100 0.229 0.000 1.228 338 Y CB -0.486 38.065 38.460 0.150 0.000 0.985 338 Y HN 0.221 nan 8.280 nan 0.000 0.542 339 A N 1.621 124.082 122.820 -0.598 0.000 2.701 339 A HA 0.222 4.541 4.320 -0.000 0.000 0.297 339 A C 0.020 177.444 177.584 -0.267 0.000 1.197 339 A CA -0.665 51.010 52.037 -0.604 0.000 0.963 339 A CB -1.197 17.267 19.000 -0.893 0.000 1.175 339 A HN 0.524 nan 8.150 nan 0.000 0.531 340 W N -0.153 121.092 121.300 -0.091 0.000 2.364 340 W HA 0.300 4.960 4.660 -0.000 0.000 0.343 340 W C -0.839 175.684 176.519 0.006 0.000 1.237 340 W CA -0.193 57.168 57.345 0.026 0.000 1.319 340 W CB 0.076 29.549 29.460 0.021 0.000 1.179 340 W HN 0.202 nan 8.180 nan 0.000 0.578 341 E N 2.062 122.370 120.200 0.180 0.000 2.146 341 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 341 E C -0.292 176.371 176.600 0.105 0.000 0.989 341 E CA -0.691 55.702 56.400 -0.012 0.000 0.799 341 E CB 0.930 30.581 29.700 -0.082 0.000 1.088 341 E HN 0.385 nan 8.360 nan 0.000 0.397 342 R N 2.947 123.435 120.500 -0.019 0.000 2.294 342 R HA 0.340 4.680 4.340 -0.000 0.000 0.319 342 R C -0.634 175.665 176.300 -0.001 0.000 0.984 342 R CA -0.613 55.526 56.100 0.064 0.000 0.861 342 R CB 0.631 30.927 30.300 -0.005 0.000 1.104 342 R HN 0.273 nan 8.270 nan 0.000 0.451 343 K N 3.795 124.222 120.400 0.046 0.000 2.274 343 K HA 0.208 4.528 4.320 -0.000 0.000 0.262 343 K C -1.024 175.672 176.600 0.160 0.000 0.961 343 K CA -0.771 55.545 56.287 0.050 0.000 0.833 343 K CB 1.286 33.792 32.500 0.010 0.000 1.102 343 K HN 0.457 nan 8.250 nan 0.000 0.436 344 K N 5.872 126.374 120.400 0.170 0.000 2.297 344 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 344 K C -0.943 175.704 176.600 0.079 0.000 1.053 344 K CA -0.300 56.141 56.287 0.256 0.000 0.940 344 K CB 0.548 33.196 32.500 0.248 0.000 1.019 344 K HN 0.632 nan 8.250 nan 0.000 0.475 345 I N 4.163 124.733 120.570 -0.001 0.000 2.439 345 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 345 I C -0.587 175.467 176.117 -0.105 0.000 1.023 345 I CA -0.404 60.856 61.300 -0.066 0.000 1.100 345 I CB 1.809 39.760 38.000 -0.082 0.000 1.238 345 I HN 0.683 nan 8.210 nan 0.000 0.445 346 S N 3.884 119.534 115.700 -0.084 0.000 2.697 346 S HA 0.489 4.959 4.470 -0.000 0.000 0.289 346 S C -0.011 174.552 174.600 -0.062 0.000 1.149 346 S CA -0.908 57.250 58.200 -0.071 0.000 0.850 346 S CB 1.797 64.963 63.200 -0.057 0.000 1.151 346 S HN 0.665 nan 8.310 nan 0.000 0.491 347 N N -0.851 117.822 118.700 -0.045 0.000 2.716 347 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 347 N C -0.351 175.123 175.510 -0.059 0.000 1.033 347 N CA 1.034 54.060 53.050 -0.040 0.000 0.727 347 N CB -1.784 36.684 38.487 -0.031 0.000 0.950 347 N HN 0.779 nan 8.380 nan 0.000 0.541 348 C N -0.482 118.771 119.300 -0.079 0.000 2.719 348 C HA 0.769 5.229 4.460 -0.000 0.000 0.327 348 C C -0.047 174.883 174.990 -0.101 0.000 1.238 348 C CA -0.403 58.543 59.018 -0.121 0.000 1.727 348 C CB 2.269 29.885 27.740 -0.206 0.000 2.256 348 C HN 0.130 nan 8.230 nan 0.000 0.489 349 V N 3.186 123.028 119.914 -0.119 0.000 2.577 349 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 349 V C 0.062 176.064 176.094 -0.154 0.000 1.042 349 V CA 0.098 62.340 62.300 -0.096 0.000 0.872 349 V CB 1.374 33.171 31.823 -0.043 0.000 0.998 349 V HN 1.284 nan 8.190 nan 0.000 0.423 350 A N 3.096 125.802 122.820 -0.191 0.000 2.475 350 A HA 0.695 5.015 4.320 -0.000 0.000 0.301 350 A C 0.426 177.897 177.584 -0.189 0.000 1.059 350 A CA -0.282 51.618 52.037 -0.228 0.000 0.710 350 A CB 1.571 20.351 19.000 -0.367 0.000 1.288 350 A HN 0.806 nan 8.150 nan 0.000 0.408 351 D N -0.044 120.314 120.400 -0.069 0.000 2.289 351 D HA -0.111 4.529 4.640 -0.000 0.000 0.207 351 D C 0.417 176.816 176.300 0.166 0.000 0.966 351 D CA 1.132 55.172 54.000 0.067 0.000 0.868 351 D CB -0.392 40.444 40.800 0.059 0.000 0.943 351 D HN 0.667 nan 8.370 nan 0.000 0.514 352 Y N -0.090 120.217 120.300 0.012 0.000 4.535 352 Y HA -0.333 4.216 4.550 -0.000 0.000 0.301 352 Y C 2.047 177.705 175.900 -0.404 0.000 1.046 352 Y CA 1.149 59.128 58.100 -0.201 0.000 1.970 352 Y CB -2.112 36.149 38.460 -0.331 0.000 1.093 352 Y HN 0.026 nan 8.280 nan 0.000 0.460 353 S N -0.127 115.541 115.700 -0.053 0.000 2.474 353 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 353 S C 1.866 176.458 174.600 -0.015 0.000 0.997 353 S CA 0.974 59.207 58.200 0.055 0.000 0.949 353 S CB -0.211 63.104 63.200 0.192 0.000 0.766 353 S HN 0.398 nan 8.310 nan 0.000 0.517 354 V N 1.557 121.424 119.914 -0.078 0.000 2.720 354 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 354 V C 1.750 177.687 176.094 -0.261 0.000 1.082 354 V CA 1.349 63.565 62.300 -0.140 0.000 1.101 354 V CB -0.731 31.013 31.823 -0.132 0.000 0.693 354 V HN 0.498 nan 8.190 nan 0.000 0.479 355 L N -2.546 118.510 121.223 -0.279 0.000 2.470 355 L HA 0.099 4.439 4.340 -0.000 0.000 0.219 355 L C 2.343 179.185 176.870 -0.047 0.000 1.071 355 L CA 0.670 55.303 54.840 -0.345 0.000 0.850 355 L CB -0.425 41.440 42.059 -0.324 0.000 1.040 355 L HN 0.247 nan 8.230 nan 0.000 0.475 356 Y N 0.815 121.102 120.300 -0.022 0.000 2.181 356 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 356 Y C 1.206 177.048 175.900 -0.097 0.000 1.146 356 Y CA 0.403 58.453 58.100 -0.084 0.000 1.164 356 Y CB 0.077 38.495 38.460 -0.070 0.000 0.982 356 Y HN 0.243 nan 8.280 nan 0.000 0.515 357 N N 0.897 119.640 118.700 0.072 0.000 3.091 357 N HA 0.071 4.811 4.740 -0.000 0.000 0.301 357 N C -1.101 174.394 175.510 -0.025 0.000 1.325 357 N CA 0.247 53.306 53.050 0.015 0.000 1.143 357 N CB 0.494 38.984 38.487 0.006 0.000 1.450 357 N HN -0.012 nan 8.380 nan 0.000 0.542 358 S N -0.804 114.886 115.700 -0.016 0.000 2.776 358 S HA 0.246 4.716 4.470 -0.000 0.000 0.284 358 S C 0.800 175.483 174.600 0.139 0.000 1.160 358 S CA -0.668 57.540 58.200 0.013 0.000 1.051 358 S CB 1.774 64.838 63.200 -0.227 0.000 1.037 358 S HN 0.163 nan 8.310 nan 0.000 0.485 359 T N 1.248 115.908 114.554 0.177 0.000 3.060 359 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 359 T C 0.793 175.654 174.700 0.268 0.000 1.079 359 T CA 0.048 62.264 62.100 0.193 0.000 1.013 359 T CB -0.265 68.684 68.868 0.134 0.000 0.975 359 T HN 0.562 nan 8.240 nan 0.000 0.518 360 F N 1.830 121.874 119.950 0.156 0.000 2.772 360 F HA 0.359 4.886 4.527 -0.000 0.000 0.302 360 F C -0.541 175.403 175.800 0.239 0.000 1.225 360 F CA -0.894 57.195 58.000 0.148 0.000 1.429 360 F CB -0.450 38.593 39.000 0.072 0.000 1.104 360 F HN 0.002 nan 8.300 nan 0.000 0.550 361 F N -0.599 119.366 119.950 0.026 0.000 2.539 361 F HA 0.197 4.724 4.527 -0.000 0.000 0.328 361 F C 1.157 177.019 175.800 0.102 0.000 1.148 361 F CA -0.919 57.110 58.000 0.049 0.000 0.940 361 F CB 1.316 40.365 39.000 0.081 0.000 1.194 361 F HN -0.147 nan 8.300 nan 0.000 0.438 362 S N 0.943 116.734 115.700 0.152 0.000 2.425 362 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 362 S C 0.614 175.323 174.600 0.183 0.000 1.024 362 S CA 0.617 58.916 58.200 0.166 0.000 0.951 362 S CB -0.047 63.275 63.200 0.204 0.000 0.796 362 S HN 0.487 nan 8.310 nan 0.000 0.498 363 T N 1.639 116.314 114.554 0.202 0.000 2.886 363 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 363 T C -1.725 173.156 174.700 0.301 0.000 1.012 363 T CA -0.395 61.824 62.100 0.198 0.000 0.982 363 T CB 1.482 70.414 68.868 0.108 0.000 1.018 363 T HN 0.189 nan 8.240 nan 0.000 0.451 364 F N 2.753 122.789 119.950 0.144 0.000 2.520 364 F HA 0.407 4.934 4.527 -0.000 0.000 0.371 364 F C -0.129 175.692 175.800 0.034 0.000 1.540 364 F CA -1.019 57.060 58.000 0.131 0.000 1.091 364 F CB 0.227 39.309 39.000 0.138 0.000 1.488 364 F HN 0.303 nan 8.300 nan 0.000 0.538 365 K N 1.208 121.742 120.400 0.223 0.000 2.339 365 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 365 K C -0.629 175.836 176.600 -0.224 0.000 1.050 365 K CA 0.013 56.295 56.287 -0.008 0.000 0.956 365 K CB 0.729 33.196 32.500 -0.055 0.000 0.990 365 K HN 0.251 nan 8.250 nan 0.000 0.475 366 c N 4.465 122.981 118.600 -0.139 0.000 2.301 366 c HA 0.249 4.819 4.570 -0.000 0.000 0.313 366 c C -0.284 173.768 174.090 -0.062 0.000 1.121 366 c CA -1.005 55.270 56.329 -0.090 0.000 1.507 366 c CB -1.083 41.489 42.510 0.103 0.000 1.975 366 c HN 0.790 nan 8.230 nan 0.000 0.425 367 Y N 2.057 122.462 120.300 0.176 0.000 2.758 367 Y HA 0.415 4.965 4.550 -0.000 0.000 0.351 367 Y C 1.367 177.346 175.900 0.131 0.000 1.214 367 Y CA 0.156 58.337 58.100 0.136 0.000 1.983 367 Y CB -0.182 38.358 38.460 0.134 0.000 2.062 367 Y HN 0.923 nan 8.280 nan 0.000 0.416 368 G N -0.617 108.296 108.800 0.188 0.000 3.858 368 G HA2 0.275 4.235 3.960 -0.000 0.000 0.114 368 G HA3 0.275 4.235 3.960 -0.000 0.000 0.114 368 G C -0.265 174.656 174.900 0.035 0.000 1.120 368 G CA 0.321 45.486 45.100 0.107 0.000 1.226 368 G HN 0.272 nan 8.290 nan 0.000 0.471 369 V N -3.109 116.799 119.914 -0.010 0.000 3.109 369 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 369 V C 0.086 176.152 176.094 -0.046 0.000 1.389 369 V CA 0.163 62.433 62.300 -0.050 0.000 1.034 369 V CB 1.211 32.969 31.823 -0.109 0.000 1.105 369 V HN 0.944 nan 8.190 nan 0.000 0.477 370 S N -0.684 114.982 115.700 -0.057 0.000 2.586 370 S HA 0.739 5.208 4.470 -0.000 0.000 0.218 370 S C -0.244 174.375 174.600 0.032 0.000 0.761 370 S CA 0.463 58.665 58.200 0.003 0.000 0.999 370 S CB -0.346 62.837 63.200 -0.028 0.000 1.634 370 S HN 1.545 nan 8.310 nan 0.000 0.482 371 A N 0.702 123.502 122.820 -0.034 0.000 3.200 371 A HA 0.986 5.306 4.320 -0.000 0.000 0.208 371 A C -0.250 177.291 177.584 -0.072 0.000 1.360 371 A CA -0.535 51.489 52.037 -0.021 0.000 0.892 371 A CB 0.842 19.806 19.000 -0.060 0.000 1.600 371 A HN 0.383 nan 8.150 nan 0.000 0.501 372 T N 0.195 114.717 114.554 -0.054 0.000 2.993 372 T HA 0.480 4.830 4.350 -0.000 0.000 0.312 372 T C -0.222 174.480 174.700 0.003 0.000 1.115 372 T CA -0.248 61.828 62.100 -0.040 0.000 1.027 372 T CB 1.491 70.429 68.868 0.116 0.000 1.116 372 T HN 0.729 nan 8.240 nan 0.000 0.464 373 K N 1.562 121.986 120.400 0.040 0.000 2.533 373 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 373 K C -0.248 176.422 176.600 0.116 0.000 1.096 373 K CA -0.511 55.812 56.287 0.060 0.000 1.056 373 K CB -0.061 32.451 32.500 0.019 0.000 0.890 373 K HN 0.344 nan 8.250 nan 0.000 0.552 374 L N 2.548 123.885 121.223 0.191 0.000 4.105 374 L HA -0.277 4.063 4.340 -0.000 0.000 0.484 374 L C 0.080 177.019 176.870 0.116 0.000 1.129 374 L CA 0.647 55.586 54.840 0.166 0.000 0.657 374 L CB -1.808 40.312 42.059 0.102 0.000 1.409 374 L HN 0.551 nan 8.230 nan 0.000 0.770 383 Y N 1.939 122.179 120.300 -0.100 0.000 2.331 383 Y HA 0.745 5.295 4.550 -0.000 0.000 0.326 383 Y C 0.286 176.151 175.900 -0.060 0.000 1.020 383 Y CA -0.769 57.290 58.100 -0.069 0.000 1.136 383 Y CB 2.318 40.712 38.460 -0.110 0.000 1.157 383 Y HN 0.887 nan 8.280 nan 0.000 0.444 384 A N 3.236 126.145 122.820 0.149 0.000 2.276 384 A HA 0.516 4.836 4.320 -0.000 0.000 0.316 384 A C -1.047 176.569 177.584 0.054 0.000 1.229 384 A CA -0.693 51.365 52.037 0.036 0.000 0.851 384 A CB 0.373 19.344 19.000 -0.048 0.000 1.165 384 A HN 0.642 nan 8.150 nan 0.000 0.513 385 D N 2.329 122.764 120.400 0.059 0.000 2.392 385 D HA 0.416 5.056 4.640 -0.000 0.000 0.228 385 D C -0.383 175.879 176.300 -0.063 0.000 1.074 385 D CA 0.221 54.315 54.000 0.156 0.000 0.838 385 D CB 1.670 42.615 40.800 0.241 0.000 1.067 385 D HN 0.344 nan 8.370 nan 0.000 0.511 386 S N 1.741 117.414 115.700 -0.045 0.000 2.608 386 S HA 0.856 5.326 4.470 -0.000 0.000 0.291 386 S C -0.243 174.392 174.600 0.058 0.000 1.146 386 S CA -0.650 57.411 58.200 -0.231 0.000 1.043 386 S CB 0.895 63.705 63.200 -0.651 0.000 1.037 386 S HN 0.481 nan 8.310 nan 0.000 0.520 387 F N -1.813 118.293 119.950 0.259 0.000 3.008 387 F HA 0.533 5.060 4.527 -0.000 0.000 0.335 387 F C -2.010 173.889 175.800 0.165 0.000 1.116 387 F CA -1.334 56.814 58.000 0.247 0.000 0.877 387 F CB 0.077 39.156 39.000 0.132 0.000 1.420 387 F HN 0.349 nan 8.300 nan 0.000 0.450 388 V N 2.115 122.280 119.914 0.418 0.000 2.628 388 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 388 V C -0.683 175.496 176.094 0.140 0.000 1.045 388 V CA -0.218 62.075 62.300 -0.012 0.000 0.905 388 V CB 1.951 33.410 31.823 -0.606 0.000 0.997 388 V HN 1.260 nan 8.190 nan 0.000 0.436 389 V N 1.617 121.486 119.914 -0.075 0.000 3.188 389 V HA 0.618 4.738 4.120 -0.000 0.000 0.305 389 V C -0.404 175.476 176.094 -0.356 0.000 1.232 389 V CA -1.343 60.887 62.300 -0.117 0.000 1.043 389 V CB 1.801 33.668 31.823 0.073 0.000 1.068 389 V HN 0.819 nan 8.190 nan 0.000 0.439 390 K N 0.734 120.839 120.400 -0.492 0.000 2.414 390 K HA 0.256 4.576 4.320 -0.000 0.000 0.272 390 K C 1.419 177.870 176.600 -0.247 0.000 0.993 390 K CA 0.697 56.819 56.287 -0.275 0.000 0.964 390 K CB 0.992 33.353 32.500 -0.232 0.000 0.925 390 K HN 1.099 nan 8.250 nan 0.000 0.487 391 G N 3.653 112.315 108.800 -0.229 0.000 2.672 391 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 391 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 391 G C 0.818 175.475 174.900 -0.404 0.000 1.238 391 G CA 1.129 45.935 45.100 -0.490 0.000 0.791 391 G HN 0.867 nan 8.290 nan 0.000 0.606 392 D N 0.729 120.952 120.400 -0.295 0.000 2.403 392 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 392 D C 1.393 177.579 176.300 -0.190 0.000 0.995 392 D CA 0.634 54.492 54.000 -0.237 0.000 0.928 392 D CB -0.030 40.622 40.800 -0.247 0.000 0.887 392 D HN 0.225 nan 8.370 nan 0.000 0.529 393 D N -0.793 119.497 120.400 -0.183 0.000 2.346 393 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 393 D C 2.216 178.471 176.300 -0.075 0.000 1.001 393 D CA 0.054 53.993 54.000 -0.102 0.000 0.871 393 D CB 0.410 41.189 40.800 -0.036 0.000 0.943 393 D HN 0.029 nan 8.370 nan 0.000 0.518 394 V N 2.016 121.846 119.914 -0.140 0.000 2.469 394 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 394 V C 2.227 178.301 176.094 -0.034 0.000 1.064 394 V CA 1.808 64.049 62.300 -0.097 0.000 1.066 394 V CB -0.645 31.041 31.823 -0.229 0.000 0.667 394 V HN 0.288 nan 8.190 nan 0.000 0.461 395 R N 0.779 121.243 120.500 -0.060 0.000 2.355 395 R HA -0.164 4.176 4.340 -0.000 0.000 0.219 395 R C 1.765 178.069 176.300 0.007 0.000 1.107 395 R CA 1.343 57.431 56.100 -0.020 0.000 1.021 395 R CB -0.530 29.745 30.300 -0.042 0.000 0.852 395 R HN 0.546 nan 8.270 nan 0.000 0.475 396 Q N 0.388 120.193 119.800 0.008 0.000 2.384 396 Q HA 0.167 4.507 4.340 -0.000 0.000 0.207 396 Q C -0.024 176.014 176.000 0.063 0.000 0.904 396 Q CA -0.075 55.735 55.803 0.011 0.000 0.933 396 Q CB 0.603 29.332 28.738 -0.015 0.000 1.077 396 Q HN 0.289 nan 8.270 nan 0.000 0.522 397 I N 1.787 122.434 120.570 0.129 0.000 2.270 397 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 397 I C 0.023 176.289 176.117 0.248 0.000 1.164 397 I CA 0.063 61.499 61.300 0.227 0.000 1.680 397 I CB -1.461 36.726 38.000 0.310 0.000 1.494 397 I HN -0.048 nan 8.210 nan 0.000 0.767 398 A N 7.178 130.105 122.820 0.180 0.000 2.586 398 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 398 A C -2.870 174.703 177.584 -0.017 0.000 1.062 398 A CA -0.911 51.239 52.037 0.188 0.000 0.666 398 A CB 1.450 20.534 19.000 0.139 0.000 1.281 398 A HN 0.174 nan 8.150 nan 0.000 0.421 399 P HA 0.305 nan 4.420 nan 0.000 0.271 399 P C 1.028 178.247 177.300 -0.136 0.000 1.244 399 P CA 1.632 64.645 63.100 -0.144 0.000 0.793 399 P CB 0.389 31.991 31.700 -0.163 0.000 0.984 400 G N -0.949 107.781 108.800 -0.117 0.000 2.200 400 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 400 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 400 G C 0.298 175.145 174.900 -0.089 0.000 0.993 400 G CA 0.156 45.198 45.100 -0.096 0.000 0.701 400 G HN 0.573 nan 8.290 nan 0.000 0.524 401 Q N 0.058 119.803 119.800 -0.092 0.000 2.340 401 Q HA 0.399 4.739 4.340 -0.000 0.000 0.249 401 Q C 1.802 177.749 176.000 -0.089 0.000 0.957 401 Q CA 0.502 56.258 55.803 -0.079 0.000 0.882 401 Q CB 0.661 29.361 28.738 -0.062 0.000 1.235 401 Q HN 0.336 nan 8.270 nan 0.000 0.439 402 T N 0.263 114.768 114.554 -0.081 0.000 2.443 402 T HA 0.031 4.381 4.350 -0.000 0.000 0.248 402 T C 0.796 175.422 174.700 -0.124 0.000 1.247 402 T CA 1.186 63.233 62.100 -0.089 0.000 1.261 402 T CB -0.275 68.549 68.868 -0.074 0.000 0.867 402 T HN 0.761 nan 8.240 nan 0.000 0.394 403 G N -2.125 106.594 108.800 -0.136 0.000 2.550 403 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 403 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 403 G C -0.040 174.740 174.900 -0.201 0.000 1.402 403 G CA -0.084 44.891 45.100 -0.209 0.000 0.784 403 G HN 0.550 nan 8.290 nan 0.000 0.482 404 V N -0.808 118.917 119.914 -0.315 0.000 0.542 404 V HA -0.299 3.821 4.120 -0.000 0.000 0.092 404 V C 2.043 178.118 176.094 -0.032 0.000 2.107 404 V CA 2.157 64.369 62.300 -0.147 0.000 3.514 404 V CB -1.809 29.999 31.823 -0.024 0.000 0.805 404 V HN 0.734 nan 8.190 nan 0.000 0.840 405 I N 0.360 120.906 120.570 -0.040 0.000 2.512 405 I HA 0.174 4.344 4.170 -0.000 0.000 0.247 405 I C 2.592 178.692 176.117 -0.028 0.000 1.094 405 I CA 2.087 63.389 61.300 0.004 0.000 1.427 405 I CB -1.295 36.706 38.000 0.003 0.000 1.149 405 I HN 0.519 nan 8.210 nan 0.000 0.438 406 A N 0.194 122.973 122.820 -0.068 0.000 2.067 406 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 406 A C 1.905 179.408 177.584 -0.136 0.000 1.158 406 A CA 1.686 53.667 52.037 -0.094 0.000 0.661 406 A CB -0.441 18.502 19.000 -0.096 0.000 0.801 406 A HN 0.344 nan 8.150 nan 0.000 0.452 407 D N -1.873 118.403 120.400 -0.208 0.000 2.162 407 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 407 D C 0.954 177.156 176.300 -0.165 0.000 0.964 407 D CA 1.173 54.972 54.000 -0.334 0.000 0.847 407 D CB -0.104 40.256 40.800 -0.733 0.000 0.988 407 D HN 0.681 nan 8.370 nan 0.000 0.480 408 Y N -0.933 119.378 120.300 0.019 0.000 2.500 408 Y HA 0.241 4.791 4.550 -0.000 0.000 0.246 408 Y C 1.081 177.033 175.900 0.088 0.000 1.146 408 Y CA -0.559 57.563 58.100 0.038 0.000 1.230 408 Y CB 0.674 39.141 38.460 0.011 0.000 1.214 408 Y HN -0.146 nan 8.280 nan 0.000 0.526 409 N N -0.766 118.062 118.700 0.214 0.000 2.804 409 N HA 0.043 4.783 4.740 -0.000 0.000 0.250 409 N C -1.275 174.355 175.510 0.201 0.000 1.024 409 N CA 0.379 53.564 53.050 0.225 0.000 0.995 409 N CB 0.688 39.277 38.487 0.170 0.000 1.690 409 N HN 0.075 nan 8.380 nan 0.000 0.515 410 Y N 0.721 120.932 120.300 -0.148 0.000 2.274 410 Y HA 0.424 4.974 4.550 -0.000 0.000 0.323 410 Y C -1.624 174.118 175.900 -0.263 0.000 1.171 410 Y CA -1.086 56.803 58.100 -0.352 0.000 1.163 410 Y CB 0.846 38.877 38.460 -0.716 0.000 1.183 410 Y HN -0.269 nan 8.280 nan 0.000 0.424 411 K N 5.707 125.791 120.400 -0.527 0.000 2.316 411 K HA 0.499 4.819 4.320 -0.000 0.000 0.267 411 K C -1.591 174.570 176.600 -0.732 0.000 1.025 411 K CA -0.499 55.507 56.287 -0.469 0.000 0.896 411 K CB 0.615 32.938 32.500 -0.294 0.000 1.124 411 K HN 0.634 nan 8.250 nan 0.000 0.451 412 L N 6.623 127.483 121.223 -0.604 0.000 2.439 412 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 412 L C -2.056 174.490 176.870 -0.540 0.000 1.179 412 L CA -1.673 52.799 54.840 -0.613 0.000 0.828 412 L CB 0.292 42.221 42.059 -0.218 0.000 1.106 412 L HN 0.669 nan 8.230 nan 0.000 0.467 413 P HA 0.098 nan 4.420 nan 0.000 0.279 413 P C -0.175 177.029 177.300 -0.161 0.000 1.239 413 P CA -0.338 62.465 63.100 -0.496 0.000 0.789 413 P CB 0.802 32.118 31.700 -0.640 0.000 0.933 414 D N 2.084 122.414 120.400 -0.117 0.000 2.205 414 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 414 D C 1.101 177.486 176.300 0.142 0.000 1.002 414 D CA 2.000 56.011 54.000 0.020 0.000 0.848 414 D CB -0.315 40.510 40.800 0.041 0.000 0.975 414 D HN 0.510 nan 8.370 nan 0.000 0.449 415 D N -0.939 119.682 120.400 0.369 0.000 2.394 415 D HA -0.031 4.609 4.640 -0.000 0.000 0.237 415 D C 0.003 176.509 176.300 0.344 0.000 1.028 415 D CA -0.262 53.890 54.000 0.253 0.000 0.937 415 D CB -0.014 40.843 40.800 0.096 0.000 1.072 415 D HN -0.073 nan 8.370 nan 0.000 0.457 416 F N 1.453 121.454 119.950 0.085 0.000 2.200 416 F HA 0.017 4.544 4.527 -0.000 0.000 0.438 416 F C 0.483 176.403 175.800 0.199 0.000 0.892 416 F CA 0.604 58.694 58.000 0.150 0.000 1.037 416 F CB -0.833 38.263 39.000 0.160 0.000 0.823 416 F HN 0.035 nan 8.300 nan 0.000 0.507 417 M N 1.282 121.124 119.600 0.405 0.000 2.605 417 M HA 0.458 4.938 4.480 -0.000 0.000 0.281 417 M C 0.313 176.873 176.300 0.433 0.000 1.166 417 M CA -0.391 55.163 55.300 0.423 0.000 0.875 417 M CB 1.872 34.746 32.600 0.456 0.000 1.732 417 M HN 0.548 nan 8.290 nan 0.000 0.504 418 G N 0.822 109.898 108.800 0.459 0.000 3.110 418 G HA2 0.547 4.507 3.960 -0.000 0.000 0.207 418 G HA3 0.547 4.507 3.960 -0.000 0.000 0.207 418 G C -0.786 174.335 174.900 0.369 0.000 1.841 418 G CA 0.040 45.496 45.100 0.593 0.000 0.751 418 G HN 0.682 nan 8.290 nan 0.000 0.771 419 c N -0.592 118.200 118.600 0.321 0.000 2.614 419 c HA 0.789 5.359 4.570 -0.000 0.000 0.320 419 c C -0.401 173.737 174.090 0.080 0.000 1.200 419 c CA -0.493 55.937 56.329 0.168 0.000 1.700 419 c CB 1.517 44.193 42.510 0.277 0.000 2.275 419 c HN 0.310 nan 8.230 nan 0.000 0.492 420 V N 3.184 123.098 119.914 -0.001 0.000 2.407 420 V HA 0.544 4.663 4.120 -0.000 0.000 0.291 420 V C -0.842 175.259 176.094 0.011 0.000 1.018 420 V CA -0.220 62.099 62.300 0.032 0.000 0.842 420 V CB 1.297 33.158 31.823 0.063 0.000 0.996 420 V HN 0.619 nan 8.190 nan 0.000 0.426 421 L N 4.347 125.577 121.223 0.011 0.000 2.346 421 L HA 0.986 5.326 4.340 -0.000 0.000 0.274 421 L C 0.083 177.004 176.870 0.086 0.000 1.007 421 L CA -0.126 54.741 54.840 0.046 0.000 0.818 421 L CB 2.031 44.168 42.059 0.129 0.000 1.284 421 L HN 0.782 nan 8.230 nan 0.000 0.424 422 A N 1.976 124.845 122.820 0.082 0.000 2.572 422 A HA 0.942 5.262 4.320 -0.000 0.000 0.295 422 A C -2.241 175.370 177.584 0.045 0.000 1.072 422 A CA -0.528 51.527 52.037 0.030 0.000 0.691 422 A CB 1.816 20.824 19.000 0.014 0.000 1.291 422 A HN 0.708 nan 8.150 nan 0.000 0.404 423 W N 1.632 122.722 121.300 -0.350 0.000 3.573 423 W HA 0.425 5.084 4.660 -0.000 0.000 0.306 423 W C -1.183 174.878 176.519 -0.762 0.000 1.227 423 W CA -1.309 55.708 57.345 -0.547 0.000 1.212 423 W CB 0.483 29.429 29.460 -0.857 0.000 1.331 423 W HN 0.758 nan 8.180 nan 0.000 0.524 424 N N 1.725 119.940 118.700 -0.808 0.000 2.492 424 N HA 0.139 4.879 4.740 -0.000 0.000 0.260 424 N C 0.466 175.469 175.510 -0.846 0.000 1.215 424 N CA 1.160 53.425 53.050 -1.307 0.000 0.923 424 N CB 1.207 39.165 38.487 -0.882 0.000 1.092 424 N HN 0.507 nan 8.380 nan 0.000 0.448 425 T N 0.228 114.259 114.554 -0.872 0.000 3.393 425 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 425 T C 1.371 175.803 174.700 -0.446 0.000 1.004 425 T CA -0.580 61.148 62.100 -0.621 0.000 0.956 425 T CB 0.129 68.508 68.868 -0.814 0.000 1.182 425 T HN 0.577 nan 8.240 nan 0.000 0.497 426 R N 2.920 123.187 120.500 -0.388 0.000 2.140 426 R HA -0.226 4.114 4.340 -0.000 0.000 0.250 426 R C 1.901 178.108 176.300 -0.155 0.000 1.150 426 R CA 2.508 58.460 56.100 -0.247 0.000 0.966 426 R CB -0.373 29.829 30.300 -0.163 0.000 0.869 426 R HN 0.662 nan 8.270 nan 0.000 0.445 427 N N -0.131 118.497 118.700 -0.121 0.000 2.494 427 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 427 N C 1.575 177.057 175.510 -0.047 0.000 1.076 427 N CA 0.845 53.862 53.050 -0.056 0.000 0.908 427 N CB 0.037 38.511 38.487 -0.022 0.000 0.967 427 N HN 0.295 nan 8.380 nan 0.000 0.449 428 I N 1.057 121.571 120.570 -0.092 0.000 3.136 428 I HA 0.006 4.175 4.170 -0.000 0.000 0.262 428 I C 0.463 176.542 176.117 -0.063 0.000 1.132 428 I CA 0.736 61.996 61.300 -0.066 0.000 1.450 428 I CB -0.129 37.819 38.000 -0.086 0.000 1.315 428 I HN -0.062 nan 8.210 nan 0.000 0.460 429 D N 1.221 121.528 120.400 -0.155 0.000 2.363 429 D HA 0.301 4.941 4.640 -0.000 0.000 0.214 429 D C 0.388 176.647 176.300 -0.069 0.000 1.093 429 D CA 0.263 54.210 54.000 -0.089 0.000 0.837 429 D CB 1.179 41.787 40.800 -0.319 0.000 0.948 429 D HN 0.113 nan 8.370 nan 0.000 0.507 430 A N 0.560 123.329 122.820 -0.084 0.000 2.435 430 A HA 0.711 5.031 4.320 -0.000 0.000 0.304 430 A C -0.216 177.370 177.584 0.004 0.000 1.064 430 A CA -0.546 51.482 52.037 -0.015 0.000 0.727 430 A CB 1.662 20.635 19.000 -0.045 0.000 1.284 430 A HN 0.013 nan 8.150 nan 0.000 0.415 431 T N -1.672 112.889 114.554 0.012 0.000 2.933 431 T HA 0.475 4.825 4.350 -0.000 0.000 0.305 431 T C 0.848 175.572 174.700 0.040 0.000 1.092 431 T CA 0.110 62.222 62.100 0.020 0.000 1.008 431 T CB 1.213 70.091 68.868 0.017 0.000 1.102 431 T HN 1.358 nan 8.240 nan 0.000 0.469 432 S N 0.997 116.742 115.700 0.075 0.000 2.462 432 S HA -0.158 4.312 4.470 -0.000 0.000 0.243 432 S C 1.768 176.474 174.600 0.176 0.000 1.003 432 S CA 1.566 59.843 58.200 0.129 0.000 0.970 432 S CB -0.813 62.442 63.200 0.092 0.000 0.762 432 S HN 0.868 nan 8.310 nan 0.000 0.510 433 T N 0.649 115.266 114.554 0.106 0.000 3.051 433 T HA 0.451 4.801 4.350 -0.000 0.000 0.255 433 T C 0.707 175.447 174.700 0.067 0.000 1.085 433 T CA 0.960 63.130 62.100 0.117 0.000 1.109 433 T CB -0.635 68.278 68.868 0.074 0.000 0.921 433 T HN 1.191 nan 8.240 nan 0.000 0.488 434 G N 1.299 109.981 108.800 -0.197 0.000 3.226 434 G HA2 0.000 3.960 3.960 -0.000 0.000 0.685 434 G HA3 0.000 3.960 3.960 -0.000 0.000 0.685 434 G C -1.008 173.776 174.900 -0.192 0.000 1.207 434 G CA -0.545 44.124 45.100 -0.718 0.000 0.877 434 G HN 0.563 nan 8.290 nan 0.000 0.585 435 N N 0.691 119.244 118.700 -0.245 0.000 2.448 435 N HA 0.682 5.422 4.740 -0.000 0.000 0.279 435 N C -0.096 175.416 175.510 0.003 0.000 1.025 435 N CA -0.871 52.196 53.050 0.028 0.000 0.898 435 N CB 0.904 39.448 38.487 0.096 0.000 1.303 435 N HN 0.452 nan 8.380 nan 0.000 0.495 436 Y N 1.674 121.999 120.300 0.042 0.000 2.557 436 Y HA 0.338 4.888 4.550 -0.000 0.000 0.247 436 Y C 1.279 177.232 175.900 0.089 0.000 1.164 436 Y CA -0.488 57.652 58.100 0.066 0.000 1.218 436 Y CB 0.243 38.714 38.460 0.019 0.000 1.210 436 Y HN 0.556 nan 8.280 nan 0.000 0.529 437 N N 0.236 119.033 118.700 0.161 0.000 2.094 437 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 437 N C -0.128 175.379 175.510 -0.006 0.000 1.023 437 N CA 1.224 54.270 53.050 -0.006 0.000 0.857 437 N CB -0.543 37.830 38.487 -0.190 0.000 1.013 437 N HN 0.296 nan 8.380 nan 0.000 0.426 438 Y N 1.583 122.055 120.300 0.287 0.000 2.544 438 Y HA 0.062 4.612 4.550 -0.000 0.000 0.330 438 Y C 1.057 177.186 175.900 0.382 0.000 1.136 438 Y CA 0.123 58.458 58.100 0.391 0.000 1.417 438 Y CB 0.558 39.362 38.460 0.574 0.000 1.229 438 Y HN -0.229 nan 8.280 nan 0.000 0.532 439 K N 3.738 124.455 120.400 0.529 0.000 2.258 439 K HA 0.577 4.897 4.320 -0.000 0.000 0.236 439 K C -1.327 175.519 176.600 0.411 0.000 1.008 439 K CA -1.089 55.387 56.287 0.315 0.000 0.869 439 K CB 2.486 35.098 32.500 0.187 0.000 1.171 439 K HN 0.751 nan 8.250 nan 0.000 0.447 440 Y N -2.647 117.632 120.300 -0.035 0.000 2.521 440 Y HA 0.395 4.945 4.550 -0.000 0.000 0.328 440 Y C -0.882 174.960 175.900 -0.097 0.000 1.151 440 Y CA -1.226 56.860 58.100 -0.024 0.000 1.054 440 Y CB 1.183 39.527 38.460 -0.193 0.000 1.338 440 Y HN 0.488 nan 8.280 nan 0.000 0.453 441 R N 3.115 123.625 120.500 0.016 0.000 2.248 441 R HA 0.170 4.510 4.340 -0.000 0.000 0.328 441 R C -0.373 175.962 176.300 0.058 0.000 1.067 441 R CA -0.261 55.769 56.100 -0.118 0.000 0.924 441 R CB 0.280 30.559 30.300 -0.035 0.000 1.013 441 R HN 0.960 nan 8.270 nan 0.000 0.454 442 Y N 3.492 123.717 120.300 -0.125 0.000 2.497 442 Y HA 0.314 4.864 4.550 -0.000 0.000 0.265 442 Y C -0.481 175.323 175.900 -0.159 0.000 1.111 442 Y CA -0.291 57.803 58.100 -0.011 0.000 1.288 442 Y CB 0.392 38.820 38.460 -0.053 0.000 1.082 442 Y HN 0.276 nan 8.280 nan 0.000 0.536 443 L N 1.559 122.364 121.223 -0.696 0.000 2.319 443 L HA 0.682 5.022 4.340 -0.000 0.000 0.267 443 L C -0.333 175.789 176.870 -1.248 0.000 1.011 443 L CA -1.164 53.026 54.840 -1.082 0.000 0.818 443 L CB 2.306 43.460 42.059 -1.508 0.000 1.316 443 L HN 0.122 nan 8.230 nan 0.000 0.432 444 R N -0.343 119.325 120.500 -1.387 0.000 3.033 444 R HA 0.217 4.557 4.340 -0.000 0.000 0.284 444 R C -1.695 174.413 176.300 -0.320 0.000 0.997 444 R CA -0.800 54.828 56.100 -0.786 0.000 0.851 444 R CB 1.130 30.843 30.300 -0.978 0.000 1.297 444 R HN 0.598 nan 8.270 nan 0.000 0.518 445 H N 0.759 119.904 119.070 0.124 0.000 2.628 445 H HA 0.378 4.934 4.556 -0.000 0.000 0.250 445 H C 0.190 175.579 175.328 0.102 0.000 1.442 445 H CA 0.677 56.810 56.048 0.143 0.000 1.282 445 H CB 1.045 30.856 29.762 0.083 0.000 1.487 445 H HN 0.905 nan 8.280 nan 0.000 0.544 446 G N 2.033 110.975 108.800 0.236 0.000 2.674 446 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 446 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 446 G C -0.721 174.331 174.900 0.254 0.000 1.195 446 G CA -1.128 44.100 45.100 0.214 0.000 0.776 446 G HN 0.358 nan 8.290 nan 0.000 0.654 447 K N 0.438 120.956 120.400 0.196 0.000 2.319 447 K HA 0.419 4.739 4.320 -0.000 0.000 0.265 447 K C 1.026 177.693 176.600 0.111 0.000 1.000 447 K CA -0.282 56.093 56.287 0.148 0.000 0.943 447 K CB 0.695 33.217 32.500 0.037 0.000 0.950 447 K HN 0.429 nan 8.250 nan 0.000 0.485 448 L N 2.948 124.230 121.223 0.098 0.000 2.439 448 L HA 0.177 4.517 4.340 -0.000 0.000 0.269 448 L C 0.867 177.731 176.870 -0.010 0.000 1.179 448 L CA -0.238 54.640 54.840 0.064 0.000 0.828 448 L CB 0.366 42.473 42.059 0.079 0.000 1.106 448 L HN 0.483 nan 8.230 nan 0.000 0.467 449 R N 2.116 122.609 120.500 -0.012 0.000 2.637 449 R HA 0.263 4.603 4.340 -0.000 0.000 0.269 449 R C -2.287 173.925 176.300 -0.148 0.000 1.089 449 R CA -1.745 54.311 56.100 -0.072 0.000 1.177 449 R CB -0.180 30.096 30.300 -0.040 0.000 1.091 449 R HN 0.324 nan 8.270 nan 0.000 0.540 450 P HA -0.087 nan 4.420 nan 0.000 0.260 450 P C -0.618 176.437 177.300 -0.409 0.000 1.185 450 P CA 0.852 63.635 63.100 -0.529 0.000 0.763 450 P CB -0.065 31.246 31.700 -0.647 0.000 0.776 451 F N -1.082 118.710 119.950 -0.264 0.000 2.840 451 F HA -0.261 4.266 4.527 -0.000 0.000 0.310 451 F C 1.076 177.001 175.800 0.208 0.000 0.688 451 F CA 0.209 58.152 58.000 -0.095 0.000 1.286 451 F CB -1.495 37.508 39.000 0.004 0.000 1.612 451 F HN 0.315 nan 8.300 nan 0.000 0.335 452 E N 1.114 121.460 120.200 0.243 0.000 2.428 452 E HA 0.464 4.814 4.350 -0.000 0.000 0.257 452 E C 0.395 177.259 176.600 0.440 0.000 1.197 452 E CA -0.185 56.373 56.400 0.264 0.000 0.974 452 E CB 0.756 30.540 29.700 0.139 0.000 0.976 452 E HN 0.297 nan 8.360 nan 0.000 0.463 453 R N 0.441 121.121 120.500 0.299 0.000 2.799 453 R HA 0.321 4.661 4.340 -0.000 0.000 0.270 453 R C -1.942 174.461 176.300 0.170 0.000 1.010 453 R CA -0.588 55.679 56.100 0.279 0.000 0.916 453 R CB 1.574 31.895 30.300 0.034 0.000 1.228 453 R HN 0.475 nan 8.270 nan 0.000 0.469 454 D N 2.748 123.253 120.400 0.175 0.000 2.470 454 D HA 0.204 4.844 4.640 -0.000 0.000 0.233 454 D C -0.118 176.306 176.300 0.205 0.000 1.372 454 D CA -0.339 53.756 54.000 0.158 0.000 0.994 454 D CB 1.191 42.090 40.800 0.165 0.000 1.377 454 D HN 0.396 nan 8.370 nan 0.000 0.586 455 I N 1.336 121.994 120.570 0.147 0.000 3.883 455 I HA 0.041 4.211 4.170 -0.000 0.000 0.326 455 I C 1.324 177.561 176.117 0.200 0.000 1.283 455 I CA 0.006 61.428 61.300 0.203 0.000 1.161 455 I CB -1.203 36.837 38.000 0.066 0.000 1.012 455 I HN 0.320 nan 8.210 nan 0.000 0.421 456 S N 2.512 118.294 115.700 0.136 0.000 2.559 456 S HA -0.065 4.405 4.470 -0.000 0.000 0.282 456 S C 0.349 175.003 174.600 0.090 0.000 1.336 456 S CA 0.221 58.480 58.200 0.098 0.000 1.037 456 S CB 0.318 63.565 63.200 0.078 0.000 0.853 456 S HN 0.496 nan 8.310 nan 0.000 0.523 457 N N 2.247 121.008 118.700 0.101 0.000 2.722 457 N HA 0.380 5.120 4.740 -0.000 0.000 0.242 457 N C -1.830 173.819 175.510 0.232 0.000 1.398 457 N CA -0.423 52.713 53.050 0.143 0.000 0.755 457 N CB 0.949 39.505 38.487 0.116 0.000 1.268 457 N HN 0.437 nan 8.380 nan 0.000 0.522 458 V N 2.237 122.231 119.914 0.134 0.000 2.495 458 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 458 V C -2.049 173.965 176.094 -0.133 0.000 1.031 458 V CA -1.960 60.363 62.300 0.038 0.000 0.871 458 V CB 1.613 33.443 31.823 0.013 0.000 0.988 458 V HN 0.389 nan 8.190 nan 0.000 0.432 459 P HA -0.005 nan 4.420 nan 0.000 0.260 459 P C -0.773 176.369 177.300 -0.264 0.000 1.172 459 P CA 0.421 63.120 63.100 -0.669 0.000 0.760 459 P CB 0.016 31.209 31.700 -0.844 0.000 0.773 460 F N 3.253 123.019 119.950 -0.307 0.000 2.385 460 F HA 0.510 5.037 4.527 -0.000 0.000 0.336 460 F C 0.167 175.908 175.800 -0.099 0.000 1.100 460 F CA -0.055 57.840 58.000 -0.174 0.000 1.116 460 F CB 1.091 39.959 39.000 -0.221 0.000 1.166 460 F HN 0.168 nan 8.300 nan 0.000 0.511 461 S N 6.631 121.886 115.700 -0.741 0.000 2.571 461 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 461 S C -1.987 172.233 174.600 -0.633 0.000 1.128 461 S CA -1.600 56.325 58.200 -0.458 0.000 0.970 461 S CB 1.760 64.812 63.200 -0.248 0.000 1.039 461 S HN 0.534 nan 8.310 nan 0.000 0.485 462 P HA -0.011 nan 4.420 nan 0.000 0.229 462 P C -0.381 176.953 177.300 0.056 0.000 1.150 462 P CA 0.922 64.063 63.100 0.068 0.000 0.765 462 P CB -0.432 31.399 31.700 0.218 0.000 0.783 463 D N -1.811 118.556 120.400 -0.056 0.000 2.739 463 D HA 0.388 5.028 4.640 -0.000 0.000 0.335 463 D C 1.024 177.217 176.300 -0.178 0.000 1.216 463 D CA -0.578 53.369 54.000 -0.089 0.000 0.808 463 D CB 0.020 40.788 40.800 -0.054 0.000 1.121 463 D HN 0.066 nan 8.370 nan 0.000 0.499 464 G N 1.498 110.105 108.800 -0.321 0.000 2.652 464 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.318 464 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.318 464 G C -0.160 174.604 174.900 -0.227 0.000 1.295 464 G CA 0.308 45.196 45.100 -0.353 0.000 0.999 464 G HN 0.765 nan 8.290 nan 0.000 0.548 465 K N -0.704 119.592 120.400 -0.174 0.000 7.265 465 K HA -0.118 4.202 4.320 -0.000 0.000 0.656 465 K C -2.241 174.275 176.600 -0.139 0.000 2.578 465 K CA 0.456 56.661 56.287 -0.137 0.000 1.945 465 K CB -0.623 31.803 32.500 -0.123 0.000 2.193 465 K HN 0.709 nan 8.250 nan 0.000 0.248 466 P HA 0.051 nan 4.420 nan 0.000 0.270 466 P C -0.411 176.806 177.300 -0.138 0.000 1.227 466 P CA -0.359 62.673 63.100 -0.115 0.000 0.788 466 P CB 0.632 32.280 31.700 -0.086 0.000 0.926 467 c N 0.200 118.703 118.600 -0.161 0.000 2.698 467 c HA 0.564 5.134 4.570 -0.000 0.000 0.309 467 c C -0.281 173.694 174.090 -0.193 0.000 1.186 467 c CA -0.009 56.198 56.329 -0.203 0.000 1.474 467 c CB 1.642 43.981 42.510 -0.285 0.000 2.020 467 c HN 0.617 nan 8.230 nan 0.000 0.474 468 T N 3.785 118.237 114.554 -0.169 0.000 3.446 468 T HA 0.237 4.587 4.350 -0.000 0.000 0.289 468 T C -2.765 171.877 174.700 -0.098 0.000 1.203 468 T CA -0.450 61.581 62.100 -0.115 0.000 1.645 468 T CB 0.431 69.264 68.868 -0.059 0.000 0.841 468 T HN 0.561 nan 8.240 nan 0.000 0.617 469 P HA 0.169 nan 4.420 nan 0.000 0.265 469 P C -1.625 175.700 177.300 0.042 0.000 1.193 469 P CA -0.752 62.310 63.100 -0.063 0.000 0.765 469 P CB 0.459 32.114 31.700 -0.075 0.000 0.823 470 P HA -0.223 nan 4.420 nan 0.000 0.222 470 P C 0.571 177.849 177.300 -0.037 0.000 1.155 470 P CA 1.659 64.763 63.100 0.006 0.000 0.890 470 P CB -0.554 31.149 31.700 0.005 0.000 0.790 471 A N -0.831 121.951 122.820 -0.062 0.000 2.613 471 A HA -0.006 4.314 4.320 -0.000 0.000 0.230 471 A C 0.359 177.861 177.584 -0.136 0.000 1.051 471 A CA 0.311 52.293 52.037 -0.091 0.000 0.754 471 A CB -0.660 18.278 19.000 -0.102 0.000 0.979 471 A HN 0.144 nan 8.150 nan 0.000 0.510 472 L N 1.742 122.891 121.223 -0.124 0.000 2.418 472 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 472 L C 1.115 177.850 176.870 -0.226 0.000 1.143 472 L CA -0.254 54.496 54.840 -0.149 0.000 0.809 472 L CB 0.284 42.296 42.059 -0.078 0.000 1.124 472 L HN 0.919 nan 8.230 nan 0.000 0.456 473 N N -0.587 117.920 118.700 -0.322 0.000 2.778 473 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 473 N C -0.729 174.393 175.510 -0.647 0.000 1.069 473 N CA 0.776 53.584 53.050 -0.403 0.000 0.831 473 N CB -1.269 37.155 38.487 -0.106 0.000 1.142 473 N HN 0.480 nan 8.380 nan 0.000 0.573 474 c N 1.650 119.818 118.600 -0.719 0.000 2.281 474 c HA 0.579 5.149 4.570 -0.000 0.000 0.323 474 c C 0.171 173.852 174.090 -0.682 0.000 1.270 474 c CA -0.644 55.337 56.329 -0.580 0.000 1.559 474 c CB -0.563 41.715 42.510 -0.387 0.000 2.239 474 c HN 0.192 nan 8.230 nan 0.000 0.488 475 Y N -0.307 119.927 120.300 -0.110 0.000 2.524 475 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 475 Y C -0.317 175.418 175.900 -0.275 0.000 1.012 475 Y CA -1.116 56.926 58.100 -0.095 0.000 1.068 475 Y CB 0.758 39.252 38.460 0.057 0.000 1.249 475 Y HN 0.656 nan 8.280 nan 0.000 0.468 476 W N 4.160 125.498 121.300 0.063 0.000 2.335 476 W HA 0.332 4.992 4.660 -0.000 0.000 0.306 476 W C -1.476 174.870 176.519 -0.288 0.000 1.216 476 W CA -1.543 55.754 57.345 -0.080 0.000 1.237 476 W CB 0.711 30.127 29.460 -0.072 0.000 1.243 476 W HN 0.402 nan 8.180 nan 0.000 0.493 477 P HA -0.157 nan 4.420 nan 0.000 0.216 477 P C 0.100 177.053 177.300 -0.578 0.000 1.150 477 P CA 1.344 64.132 63.100 -0.520 0.000 0.837 477 P CB 0.439 31.941 31.700 -0.330 0.000 0.786 478 L N 0.010 121.018 121.223 -0.358 0.000 2.278 478 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 478 L C 0.629 177.293 176.870 -0.343 0.000 1.072 478 L CA -0.659 53.919 54.840 -0.438 0.000 0.819 478 L CB 0.478 42.231 42.059 -0.510 0.000 1.176 478 L HN -0.160 nan 8.230 nan 0.000 0.435 479 K N 2.044 122.152 120.400 -0.487 0.000 2.221 479 K HA 0.407 4.727 4.320 -0.000 0.000 0.243 479 K C -0.896 175.442 176.600 -0.437 0.000 0.968 479 K CA -0.573 55.486 56.287 -0.380 0.000 0.846 479 K CB 1.410 33.746 32.500 -0.273 0.000 1.141 479 K HN 0.291 nan 8.250 nan 0.000 0.434 480 D N 1.519 121.864 120.400 -0.092 0.000 2.225 480 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 480 D C 0.414 176.836 176.300 0.202 0.000 1.052 480 D CA 0.004 54.075 54.000 0.120 0.000 0.909 480 D CB 0.632 41.633 40.800 0.335 0.000 1.186 480 D HN 0.547 nan 8.370 nan 0.000 0.431 481 Y N 0.957 121.311 120.300 0.090 0.000 2.243 481 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 481 Y C 1.522 177.047 175.900 -0.626 0.000 1.124 481 Y CA 0.800 58.740 58.100 -0.267 0.000 1.159 481 Y CB 0.346 38.334 38.460 -0.787 0.000 1.008 481 Y HN 0.664 nan 8.280 nan 0.000 0.527 482 G N 0.894 109.203 108.800 -0.819 0.000 2.540 482 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 482 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 482 G C -0.728 173.785 174.900 -0.645 0.000 0.993 482 G CA -0.394 43.891 45.100 -1.359 0.000 1.327 482 G HN 0.323 nan 8.290 nan 0.000 0.485 483 F N 1.888 121.611 119.950 -0.378 0.000 2.351 483 F HA 0.462 4.989 4.527 -0.000 0.000 0.362 483 F C 0.673 176.343 175.800 -0.217 0.000 1.131 483 F CA -1.050 56.849 58.000 -0.168 0.000 1.187 483 F CB 0.651 39.575 39.000 -0.126 0.000 1.434 483 F HN 0.333 nan 8.300 nan 0.000 0.553 484 Y N 0.834 121.212 120.300 0.129 0.000 2.310 484 Y HA 0.113 4.663 4.550 -0.000 0.000 0.326 484 Y C 1.583 177.527 175.900 0.073 0.000 1.151 484 Y CA -0.370 57.782 58.100 0.087 0.000 1.195 484 Y CB 1.333 39.827 38.460 0.056 0.000 1.210 484 Y HN 0.382 nan 8.280 nan 0.000 0.483 485 T N -0.024 114.639 114.554 0.182 0.000 3.051 485 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 485 T C 1.673 176.428 174.700 0.091 0.000 1.127 485 T CA 1.892 64.050 62.100 0.098 0.000 1.107 485 T CB -0.211 68.696 68.868 0.065 0.000 0.898 485 T HN 0.922 nan 8.240 nan 0.000 0.517 486 T N -0.871 113.755 114.554 0.120 0.000 3.037 486 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 486 T C 1.228 175.954 174.700 0.044 0.000 1.079 486 T CA 0.351 62.491 62.100 0.066 0.000 1.067 486 T CB -0.237 68.660 68.868 0.048 0.000 0.948 486 T HN 0.379 nan 8.240 nan 0.000 0.496 487 S N 1.139 116.882 115.700 0.073 0.000 2.572 487 S HA 0.457 4.926 4.470 -0.000 0.000 0.267 487 S C 1.005 175.642 174.600 0.061 0.000 1.361 487 S CA -0.372 57.850 58.200 0.038 0.000 1.009 487 S CB -0.149 63.119 63.200 0.114 0.000 0.888 487 S HN 0.664 nan 8.310 nan 0.000 0.553 488 G N 0.395 109.226 108.800 0.051 0.000 2.630 488 G HA2 0.259 4.218 3.960 -0.000 0.000 0.236 488 G HA3 0.259 4.218 3.960 -0.000 0.000 0.236 488 G C 1.042 176.051 174.900 0.182 0.000 1.248 488 G CA -0.624 44.548 45.100 0.119 0.000 0.844 488 G HN 0.684 nan 8.290 nan 0.000 0.588 489 I N 1.960 122.610 120.570 0.134 0.000 2.118 489 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 489 I C 2.790 178.989 176.117 0.137 0.000 1.070 489 I CA 1.989 63.368 61.300 0.132 0.000 1.327 489 I CB -1.303 36.755 38.000 0.097 0.000 1.034 489 I HN 0.591 nan 8.210 nan 0.000 0.405 490 G N -1.497 107.355 108.800 0.087 0.000 3.028 490 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.205 490 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.205 490 G C 0.872 175.706 174.900 -0.109 0.000 1.182 490 G CA 0.204 45.273 45.100 -0.051 0.000 0.860 490 G HN 0.443 nan 8.290 nan 0.000 0.507 491 Y N -1.263 119.067 120.300 0.050 0.000 2.728 491 Y HA 0.278 4.828 4.550 -0.000 0.000 0.256 491 Y C 1.235 177.250 175.900 0.191 0.000 1.112 491 Y CA -0.622 57.539 58.100 0.103 0.000 1.240 491 Y CB 0.614 39.126 38.460 0.086 0.000 1.337 491 Y HN 0.127 nan 8.280 nan 0.000 0.559 492 Q N 2.518 122.459 119.800 0.234 0.000 2.260 492 Q HA 0.259 4.599 4.340 -0.000 0.000 0.242 492 Q C -2.439 173.402 176.000 -0.265 0.000 0.932 492 Q CA -2.171 53.661 55.803 0.047 0.000 0.891 492 Q CB 0.788 29.522 28.738 -0.006 0.000 1.222 492 Q HN -0.034 nan 8.270 nan 0.000 0.453 493 P HA 0.004 nan 4.420 nan 0.000 0.271 493 P C -1.493 175.324 177.300 -0.806 0.000 1.216 493 P CA 0.275 62.547 63.100 -1.379 0.000 0.776 493 P CB 0.435 31.157 31.700 -1.629 0.000 0.881 494 Y N 1.191 120.997 120.300 -0.824 0.000 2.346 494 Y HA 0.354 4.904 4.550 -0.000 0.000 0.332 494 Y C 0.944 176.342 175.900 -0.837 0.000 0.985 494 Y CA -0.611 57.047 58.100 -0.736 0.000 1.112 494 Y CB 2.040 40.201 38.460 -0.498 0.000 1.170 494 Y HN 0.176 nan 8.280 nan 0.000 0.447 495 R N 2.320 122.134 120.500 -1.143 0.000 2.340 495 R HA 0.616 4.956 4.340 -0.000 0.000 0.300 495 R C -1.172 174.595 176.300 -0.889 0.000 1.069 495 R CA -0.517 54.823 56.100 -1.267 0.000 0.984 495 R CB 0.934 29.961 30.300 -2.122 0.000 1.003 495 R HN 0.338 nan 8.270 nan 0.000 0.459 496 V N 3.947 123.525 119.914 -0.560 0.000 2.577 496 V HA 0.351 4.471 4.120 -0.000 0.000 0.303 496 V C -0.591 175.217 176.094 -0.476 0.000 1.042 496 V CA -0.790 61.233 62.300 -0.462 0.000 0.872 496 V CB 2.187 33.674 31.823 -0.560 0.000 0.998 496 V HN 0.432 nan 8.190 nan 0.000 0.423 497 V N 5.232 125.030 119.914 -0.192 0.000 2.483 497 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 497 V C -0.438 175.592 176.094 -0.106 0.000 1.027 497 V CA -0.642 61.550 62.300 -0.181 0.000 0.855 497 V CB 2.072 33.776 31.823 -0.199 0.000 0.995 497 V HN 0.589 nan 8.190 nan 0.000 0.424 498 V N 6.494 126.358 119.914 -0.084 0.000 2.334 498 V HA 0.455 4.575 4.120 -0.000 0.000 0.281 498 V C -0.122 176.012 176.094 0.066 0.000 1.016 498 V CA -0.416 61.927 62.300 0.071 0.000 0.832 498 V CB 1.397 33.372 31.823 0.253 0.000 0.999 498 V HN 0.639 nan 8.190 nan 0.000 0.439 499 L N 4.304 125.545 121.223 0.030 0.000 2.307 499 L HA 0.663 5.002 4.340 -0.000 0.000 0.282 499 L C 0.195 176.945 176.870 -0.200 0.000 1.051 499 L CA 0.034 54.811 54.840 -0.105 0.000 0.804 499 L CB 1.606 43.600 42.059 -0.107 0.000 1.197 499 L HN 0.616 nan 8.230 nan 0.000 0.431 500 S N 1.938 117.427 115.700 -0.352 0.000 2.542 500 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 500 S C -0.887 173.403 174.600 -0.516 0.000 1.089 500 S CA -0.640 57.427 58.200 -0.221 0.000 0.961 500 S CB 1.743 64.981 63.200 0.063 0.000 1.062 500 S HN 0.270 nan 8.310 nan 0.000 0.483 501 F N 1.133 121.193 119.950 0.185 0.000 2.561 501 F HA 0.729 5.256 4.527 -0.000 0.000 0.321 501 F C 0.430 176.301 175.800 0.119 0.000 1.065 501 F CA -0.714 57.358 58.000 0.120 0.000 0.934 501 F CB 1.852 40.921 39.000 0.116 0.000 1.215 501 F HN 0.800 nan 8.300 nan 0.000 0.471 502 E N 0.000 120.348 120.200 0.248 0.000 2.725 502 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 502 E CA 0.000 56.504 56.400 0.173 0.000 0.976 502 E CB 0.000 29.791 29.700 0.152 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440