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 3d0i_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 cYWPLRGYGF 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 0.000 177.285 177.300 -0.025 0.000 1.155 324 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 324 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 325 F N 1.539 121.531 119.950 0.069 0.000 2.234 325 F HA 0.108 4.634 4.527 -0.000 0.000 0.296 325 F C 2.505 178.413 175.800 0.181 0.000 1.089 325 F CA 1.119 59.197 58.000 0.130 0.000 1.343 325 F CB -0.178 38.819 39.000 -0.005 0.000 1.040 325 F HN 0.081 nan 8.300 nan 0.000 0.498 326 G N -0.348 108.616 108.800 0.273 0.000 2.462 326 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 326 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 326 G C 1.390 176.432 174.900 0.236 0.000 1.121 326 G CA 0.962 46.187 45.100 0.207 0.000 0.758 326 G HN 0.382 nan 8.290 nan 0.000 0.559 327 E N -0.447 119.876 120.200 0.204 0.000 2.204 327 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 327 E C 2.480 179.191 176.600 0.185 0.000 0.989 327 E CA 0.624 57.118 56.400 0.157 0.000 0.824 327 E CB 0.082 29.839 29.700 0.095 0.000 0.756 327 E HN 0.325 nan 8.360 nan 0.000 0.477 328 V N -0.050 120.042 119.914 0.298 0.000 2.300 328 V HA -0.137 3.982 4.120 -0.000 0.000 0.241 328 V C 1.764 178.033 176.094 0.293 0.000 1.034 328 V CA 1.305 63.749 62.300 0.241 0.000 1.021 328 V CB -0.474 31.566 31.823 0.362 0.000 0.662 328 V HN 0.234 nan 8.190 nan 0.000 0.458 329 F N 0.750 120.874 119.950 0.290 0.000 2.163 329 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 329 F C 2.027 178.068 175.800 0.400 0.000 1.094 329 F CA 0.995 59.223 58.000 0.379 0.000 1.290 329 F CB -0.567 38.540 39.000 0.178 0.000 1.017 329 F HN 0.171 nan 8.300 nan 0.000 0.483 330 N N 0.719 119.691 118.700 0.453 0.000 2.362 330 N HA 0.162 4.902 4.740 -0.000 0.000 0.204 330 N C 0.172 175.878 175.510 0.327 0.000 1.166 330 N CA 0.230 53.478 53.050 0.330 0.000 0.831 330 N CB -0.128 38.480 38.487 0.201 0.000 1.008 330 N HN 0.023 nan 8.380 nan 0.000 0.472 331 A N 0.372 123.424 122.820 0.387 0.000 2.548 331 A HA 0.084 4.404 4.320 -0.000 0.000 0.247 331 A C 1.498 179.288 177.584 0.343 0.000 1.067 331 A CA 0.107 52.306 52.037 0.270 0.000 0.757 331 A CB 0.167 19.220 19.000 0.088 0.000 0.996 331 A HN 0.182 nan 8.150 nan 0.000 0.504 332 T N 1.753 116.441 114.554 0.223 0.000 2.737 332 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 332 T C 0.477 175.321 174.700 0.239 0.000 1.040 332 T CA 2.195 64.415 62.100 0.202 0.000 1.142 332 T CB -0.291 68.655 68.868 0.129 0.000 0.861 332 T HN 0.798 nan 8.240 nan 0.000 0.456 333 K N 0.110 120.662 120.400 0.252 0.000 2.378 333 K HA 0.652 4.972 4.320 -0.000 0.000 0.252 333 K C -1.379 175.440 176.600 0.364 0.000 0.931 333 K CA -0.721 55.727 56.287 0.268 0.000 0.794 333 K CB 1.055 33.638 32.500 0.139 0.000 1.181 333 K HN -0.082 nan 8.250 nan 0.000 0.425 334 F N 2.083 122.112 119.950 0.132 0.000 2.556 334 F HA 0.588 5.114 4.527 -0.000 0.000 0.327 334 F C -1.976 173.976 175.800 0.252 0.000 1.059 334 F CA -2.121 55.963 58.000 0.139 0.000 0.953 334 F CB 1.629 40.659 39.000 0.050 0.000 1.227 334 F HN 0.498 nan 8.300 nan 0.000 0.478 335 P HA 0.262 nan 4.420 nan 0.000 0.282 335 P C -1.014 176.582 177.300 0.493 0.000 1.287 335 P CA -0.428 62.853 63.100 0.302 0.000 0.792 335 P CB 0.889 32.686 31.700 0.161 0.000 1.163 336 S N -0.564 115.381 115.700 0.408 0.000 2.584 336 S HA 0.127 4.596 4.470 -0.000 0.000 0.273 336 S C 1.779 176.612 174.600 0.388 0.000 1.311 336 S CA -0.691 57.826 58.200 0.529 0.000 1.034 336 S CB 0.652 64.199 63.200 0.578 0.000 0.939 336 S HN 0.357 nan 8.310 nan 0.000 0.513 337 V N 1.176 121.328 119.914 0.397 0.000 2.324 337 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 337 V C 1.930 178.175 176.094 0.252 0.000 1.060 337 V CA 2.077 64.457 62.300 0.134 0.000 1.042 337 V CB -1.794 29.993 31.823 -0.061 0.000 0.650 337 V HN 1.015 nan 8.190 nan 0.000 0.450 338 Y N 1.929 122.364 120.300 0.226 0.000 2.403 338 Y HA 0.272 4.821 4.550 -0.000 0.000 0.291 338 Y C 1.656 177.676 175.900 0.199 0.000 1.143 338 Y CA 0.937 59.167 58.100 0.217 0.000 1.257 338 Y CB -0.440 38.114 38.460 0.157 0.000 0.984 338 Y HN 0.256 nan 8.280 nan 0.000 0.550 339 A N 1.685 124.151 122.820 -0.590 0.000 2.985 339 A HA 0.248 4.568 4.320 -0.000 0.000 0.303 339 A C -0.178 177.273 177.584 -0.221 0.000 1.048 339 A CA -0.741 50.935 52.037 -0.602 0.000 1.016 339 A CB -1.111 17.334 19.000 -0.924 0.000 1.118 339 A HN 0.503 nan 8.150 nan 0.000 0.529 340 W N 0.241 121.494 121.300 -0.078 0.000 2.187 340 W HA 0.440 5.100 4.660 -0.000 0.000 0.348 340 W C -0.922 175.610 176.519 0.022 0.000 1.282 340 W CA -0.159 57.207 57.345 0.036 0.000 1.271 340 W CB 0.205 29.699 29.460 0.056 0.000 1.170 340 W HN 0.223 nan 8.180 nan 0.000 0.583 341 E N 2.236 122.572 120.200 0.227 0.000 2.133 341 E HA 0.264 4.614 4.350 -0.000 0.000 0.274 341 E C -0.363 176.349 176.600 0.187 0.000 0.930 341 E CA -0.874 55.557 56.400 0.052 0.000 0.770 341 E CB 1.510 31.194 29.700 -0.027 0.000 1.104 341 E HN 0.389 nan 8.360 nan 0.000 0.403 342 R N 2.962 123.522 120.500 0.101 0.000 2.246 342 R HA 0.263 4.603 4.340 -0.000 0.000 0.332 342 R C -0.391 175.978 176.300 0.115 0.000 0.974 342 R CA -0.458 55.766 56.100 0.207 0.000 0.837 342 R CB 0.642 31.060 30.300 0.196 0.000 1.145 342 R HN 0.271 nan 8.270 nan 0.000 0.467 343 K N 3.895 124.380 120.400 0.140 0.000 2.159 343 K HA 0.179 4.499 4.320 -0.000 0.000 0.266 343 K C -0.892 175.819 176.600 0.184 0.000 0.975 343 K CA -0.618 55.738 56.287 0.115 0.000 0.865 343 K CB 1.241 33.789 32.500 0.080 0.000 1.087 343 K HN 0.426 nan 8.250 nan 0.000 0.446 344 K N 5.583 126.076 120.400 0.155 0.000 2.201 344 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 344 K C -0.902 175.707 176.600 0.015 0.000 1.027 344 K CA -0.447 55.928 56.287 0.147 0.000 0.909 344 K CB 0.665 33.259 32.500 0.157 0.000 1.062 344 K HN 0.589 nan 8.250 nan 0.000 0.465 345 I N 4.200 124.735 120.570 -0.058 0.000 2.420 345 I HA 0.131 4.301 4.170 -0.000 0.000 0.282 345 I C -0.616 175.427 176.117 -0.124 0.000 1.019 345 I CA -0.485 60.754 61.300 -0.101 0.000 1.130 345 I CB 1.677 39.596 38.000 -0.135 0.000 1.262 345 I HN 0.632 nan 8.210 nan 0.000 0.454 346 S N 4.117 119.756 115.700 -0.102 0.000 2.599 346 S HA 0.504 4.974 4.470 -0.000 0.000 0.287 346 S C 0.069 174.625 174.600 -0.072 0.000 1.105 346 S CA -0.815 57.333 58.200 -0.087 0.000 0.899 346 S CB 1.959 65.110 63.200 -0.081 0.000 1.100 346 S HN 0.677 nan 8.310 nan 0.000 0.482 347 N N -1.301 117.364 118.700 -0.059 0.000 2.714 347 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 347 N C -0.298 175.173 175.510 -0.066 0.000 1.117 347 N CA 1.040 54.059 53.050 -0.052 0.000 0.719 347 N CB -1.971 36.490 38.487 -0.043 0.000 1.081 347 N HN 0.815 nan 8.380 nan 0.000 0.557 348 C N -0.236 119.014 119.300 -0.084 0.000 2.595 348 C HA 0.769 5.229 4.460 -0.000 0.000 0.338 348 C C 0.064 174.994 174.990 -0.100 0.000 1.219 348 C CA -0.384 58.567 59.018 -0.112 0.000 1.811 348 C CB 1.980 29.612 27.740 -0.180 0.000 2.313 348 C HN 0.110 nan 8.230 nan 0.000 0.499 349 V N 3.469 123.318 119.914 -0.109 0.000 2.483 349 V HA 0.781 4.901 4.120 -0.000 0.000 0.297 349 V C 0.176 176.189 176.094 -0.135 0.000 1.027 349 V CA -0.059 62.176 62.300 -0.109 0.000 0.855 349 V CB 1.082 32.857 31.823 -0.080 0.000 0.995 349 V HN 1.230 nan 8.190 nan 0.000 0.424 350 A N 2.901 125.613 122.820 -0.180 0.000 2.414 350 A HA 0.720 5.039 4.320 -0.000 0.000 0.306 350 A C 0.445 177.809 177.584 -0.368 0.000 1.054 350 A CA -0.418 51.519 52.037 -0.168 0.000 0.724 350 A CB 1.480 20.496 19.000 0.026 0.000 1.267 350 A HN 0.820 nan 8.150 nan 0.000 0.418 351 D N 0.284 120.550 120.400 -0.223 0.000 2.323 351 D HA -0.110 4.530 4.640 -0.000 0.000 0.209 351 D C 0.553 176.739 176.300 -0.190 0.000 0.973 351 D CA 1.127 55.007 54.000 -0.201 0.000 0.874 351 D CB -0.526 40.240 40.800 -0.057 0.000 0.930 351 D HN 0.769 nan 8.370 nan 0.000 0.521 352 Y N -0.120 120.143 120.300 -0.061 0.000 4.543 352 Y HA -0.377 4.173 4.550 -0.000 0.000 0.303 352 Y C 2.127 177.726 175.900 -0.501 0.000 1.054 352 Y CA 0.913 58.832 58.100 -0.301 0.000 1.902 352 Y CB -2.021 36.206 38.460 -0.389 0.000 1.052 352 Y HN 0.234 nan 8.280 nan 0.000 0.448 353 S N 0.378 116.014 115.700 -0.107 0.000 2.442 353 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 353 S C 1.344 175.930 174.600 -0.023 0.000 1.007 353 S CA 1.117 59.345 58.200 0.048 0.000 0.965 353 S CB -0.620 62.688 63.200 0.181 0.000 0.773 353 S HN 0.348 nan 8.310 nan 0.000 0.504 354 V N 1.224 121.089 119.914 -0.083 0.000 3.444 354 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 354 V C 1.677 177.643 176.094 -0.213 0.000 1.188 354 V CA 0.914 63.147 62.300 -0.112 0.000 1.168 354 V CB -1.171 30.590 31.823 -0.104 0.000 0.810 354 V HN 0.541 nan 8.190 nan 0.000 0.500 355 L N -2.869 118.204 121.223 -0.249 0.000 2.730 355 L HA 0.184 4.524 4.340 -0.000 0.000 0.236 355 L C 2.194 179.021 176.870 -0.073 0.000 1.061 355 L CA 0.377 55.036 54.840 -0.301 0.000 0.898 355 L CB -0.324 41.548 42.059 -0.312 0.000 1.270 355 L HN 0.183 nan 8.230 nan 0.000 0.500 356 Y N 1.414 121.679 120.300 -0.058 0.000 2.128 356 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 356 Y C 1.049 176.896 175.900 -0.087 0.000 1.154 356 Y CA 0.598 58.619 58.100 -0.131 0.000 1.149 356 Y CB -0.079 38.319 38.460 -0.103 0.000 0.976 356 Y HN 0.269 nan 8.280 nan 0.000 0.505 357 N N 1.028 119.795 118.700 0.112 0.000 3.254 357 N HA 0.065 4.805 4.740 -0.000 0.000 0.308 357 N C -1.073 174.473 175.510 0.059 0.000 1.281 357 N CA 0.279 53.368 53.050 0.065 0.000 1.212 357 N CB 0.523 39.037 38.487 0.045 0.000 1.478 357 N HN -0.006 nan 8.380 nan 0.000 0.548 358 S N -0.583 115.173 115.700 0.093 0.000 2.609 358 S HA 0.151 4.621 4.470 -0.000 0.000 0.250 358 S C 0.664 175.436 174.600 0.287 0.000 1.112 358 S CA -0.697 57.616 58.200 0.190 0.000 1.102 358 S CB 1.115 64.408 63.200 0.155 0.000 1.124 358 S HN 0.235 nan 8.310 nan 0.000 0.460 359 T N 1.256 115.968 114.554 0.264 0.000 3.129 359 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 359 T C 0.844 175.750 174.700 0.343 0.000 1.117 359 T CA 0.134 62.389 62.100 0.257 0.000 1.034 359 T CB -0.361 68.611 68.868 0.173 0.000 0.968 359 T HN 0.556 nan 8.240 nan 0.000 0.526 360 F N 1.546 121.638 119.950 0.237 0.000 2.802 360 F HA 0.374 4.901 4.527 -0.000 0.000 0.300 360 F C -0.407 175.476 175.800 0.137 0.000 1.168 360 F CA -1.338 56.758 58.000 0.159 0.000 1.433 360 F CB -0.342 38.711 39.000 0.089 0.000 1.115 360 F HN 0.023 nan 8.300 nan 0.000 0.582 361 F N -0.388 119.618 119.950 0.093 0.000 2.477 361 F HA 0.219 4.746 4.527 -0.000 0.000 0.335 361 F C 1.288 177.158 175.800 0.116 0.000 1.130 361 F CA -0.953 57.095 58.000 0.081 0.000 0.948 361 F CB 1.330 40.397 39.000 0.113 0.000 1.154 361 F HN -0.137 nan 8.300 nan 0.000 0.439 362 S N 0.222 116.039 115.700 0.195 0.000 2.593 362 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 362 S C 0.412 175.118 174.600 0.177 0.000 0.966 362 S CA 0.160 58.466 58.200 0.176 0.000 0.914 362 S CB -0.225 63.085 63.200 0.183 0.000 0.776 362 S HN 0.533 nan 8.310 nan 0.000 0.523 363 T N 0.847 115.543 114.554 0.237 0.000 2.982 363 T HA 0.589 4.939 4.350 -0.000 0.000 0.321 363 T C -1.401 173.476 174.700 0.295 0.000 1.229 363 T CA -0.474 61.755 62.100 0.216 0.000 1.044 363 T CB 1.622 70.567 68.868 0.129 0.000 1.184 363 T HN 0.095 nan 8.240 nan 0.000 0.477 364 F N 1.275 121.320 119.950 0.158 0.000 3.051 364 F HA 0.359 4.886 4.527 -0.000 0.000 0.341 364 F C 0.383 176.239 175.800 0.093 0.000 1.227 364 F CA -0.587 57.492 58.000 0.131 0.000 1.030 364 F CB 0.386 39.432 39.000 0.078 0.000 1.381 364 F HN 0.336 nan 8.300 nan 0.000 0.507 365 K N 1.697 122.271 120.400 0.290 0.000 2.404 365 K HA 0.012 4.332 4.320 -0.000 0.000 0.271 365 K C -0.220 176.508 176.600 0.212 0.000 1.130 365 K CA 0.319 56.689 56.287 0.138 0.000 1.181 365 K CB -0.252 32.303 32.500 0.092 0.000 0.840 365 K HN 0.130 nan 8.250 nan 0.000 0.483 366 c N 2.975 121.628 118.600 0.089 0.000 2.366 366 c HA 0.331 4.901 4.570 -0.000 0.000 0.345 366 c C 0.082 174.149 174.090 -0.038 0.000 1.209 366 c CA -0.769 55.679 56.329 0.199 0.000 2.050 366 c CB -0.114 42.503 42.510 0.179 0.000 2.359 366 c HN 0.716 nan 8.230 nan 0.000 0.527 367 Y N 0.880 121.263 120.300 0.139 0.000 2.669 367 Y HA 0.458 5.008 4.550 -0.000 0.000 0.302 367 Y C 1.059 177.020 175.900 0.102 0.000 1.000 367 Y CA 0.134 58.302 58.100 0.113 0.000 1.222 367 Y CB 0.234 38.769 38.460 0.125 0.000 1.209 367 Y HN 0.922 nan 8.280 nan 0.000 0.571 368 G N -1.114 107.777 108.800 0.152 0.000 3.584 368 G HA2 0.399 4.359 3.960 -0.000 0.000 0.152 368 G HA3 0.399 4.359 3.960 -0.000 0.000 0.152 368 G C 0.009 174.917 174.900 0.014 0.000 1.298 368 G CA 0.558 45.708 45.100 0.083 0.000 0.935 368 G HN 0.091 nan 8.290 nan 0.000 0.516 369 V N -3.322 116.580 119.914 -0.019 0.000 5.335 369 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 369 V C 0.381 176.454 176.094 -0.035 0.000 1.594 369 V CA 0.527 62.803 62.300 -0.039 0.000 0.784 369 V CB 1.011 32.800 31.823 -0.058 0.000 1.311 369 V HN 0.971 nan 8.190 nan 0.000 0.439 370 S N -0.868 114.818 115.700 -0.023 0.000 3.868 370 S HA 0.649 5.119 4.470 -0.000 0.000 0.115 370 S C -0.233 174.435 174.600 0.113 0.000 0.838 370 S CA 0.760 58.983 58.200 0.040 0.000 0.958 370 S CB -0.635 62.545 63.200 -0.034 0.000 1.035 370 S HN 1.724 nan 8.310 nan 0.000 0.700 371 A N 0.839 123.713 122.820 0.090 0.000 3.791 371 A HA 1.003 5.323 4.320 -0.000 0.000 0.159 371 A C -0.128 177.595 177.584 0.232 0.000 1.359 371 A CA -0.359 51.757 52.037 0.132 0.000 0.899 371 A CB 0.659 19.686 19.000 0.046 0.000 1.642 371 A HN 0.567 nan 8.150 nan 0.000 0.612 372 T N -0.283 114.384 114.554 0.189 0.000 2.957 372 T HA 0.437 4.787 4.350 -0.000 0.000 0.336 372 T C -0.332 174.449 174.700 0.135 0.000 1.462 372 T CA -0.097 62.156 62.100 0.255 0.000 1.073 372 T CB 1.524 70.540 68.868 0.246 0.000 1.319 372 T HN 0.763 nan 8.240 nan 0.000 0.485 373 K N 0.962 121.442 120.400 0.135 0.000 2.483 373 K HA 0.405 4.725 4.320 -0.000 0.000 0.206 373 K C -0.204 176.417 176.600 0.035 0.000 1.086 373 K CA -0.468 55.861 56.287 0.071 0.000 1.052 373 K CB 0.057 32.598 32.500 0.068 0.000 0.904 373 K HN 0.335 nan 8.250 nan 0.000 0.557 374 L N 2.686 123.904 121.223 -0.009 0.000 3.965 374 L HA -0.267 4.073 4.340 -0.000 0.000 0.476 374 L C -0.022 176.831 176.870 -0.029 0.000 1.201 374 L CA 0.620 55.419 54.840 -0.069 0.000 0.710 374 L CB -1.879 40.144 42.059 -0.060 0.000 1.509 374 L HN 0.573 nan 8.230 nan 0.000 0.815 383 Y N 2.552 122.790 120.300 -0.102 0.000 2.349 383 Y HA 0.762 5.312 4.550 -0.000 0.000 0.324 383 Y C 0.384 176.293 175.900 0.014 0.000 1.005 383 Y CA -0.631 57.447 58.100 -0.036 0.000 1.240 383 Y CB 2.136 40.548 38.460 -0.081 0.000 1.117 383 Y HN 0.824 nan 8.280 nan 0.000 0.463 384 A N 3.032 125.996 122.820 0.240 0.000 2.276 384 A HA 0.572 4.892 4.320 -0.000 0.000 0.300 384 A C -0.676 177.009 177.584 0.167 0.000 1.235 384 A CA -0.560 51.588 52.037 0.185 0.000 0.867 384 A CB 0.119 19.255 19.000 0.227 0.000 1.137 384 A HN 0.579 nan 8.150 nan 0.000 0.527 385 D N 2.198 122.673 120.400 0.126 0.000 2.349 385 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 385 D C -0.464 175.787 176.300 -0.083 0.000 1.071 385 D CA 0.216 54.310 54.000 0.156 0.000 0.832 385 D CB 1.669 42.584 40.800 0.192 0.000 1.086 385 D HN 0.316 nan 8.370 nan 0.000 0.504 386 S N 1.725 117.401 115.700 -0.040 0.000 2.565 386 S HA 0.849 5.319 4.470 -0.000 0.000 0.290 386 S C -0.327 174.310 174.600 0.060 0.000 1.150 386 S CA -0.627 57.456 58.200 -0.195 0.000 1.058 386 S CB 0.846 63.726 63.200 -0.533 0.000 1.032 386 S HN 0.468 nan 8.310 nan 0.000 0.510 387 F N -1.042 119.048 119.950 0.233 0.000 3.394 387 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 387 F C -2.070 173.781 175.800 0.085 0.000 1.063 387 F CA -1.252 56.867 58.000 0.198 0.000 0.832 387 F CB 0.313 39.366 39.000 0.088 0.000 1.530 387 F HN 0.324 nan 8.300 nan 0.000 0.459 388 V N 1.481 121.645 119.914 0.417 0.000 2.789 388 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 388 V C -0.895 175.252 176.094 0.089 0.000 1.073 388 V CA -0.212 62.056 62.300 -0.054 0.000 0.921 388 V CB 1.991 33.382 31.823 -0.720 0.000 1.009 388 V HN 1.359 nan 8.190 nan 0.000 0.426 389 V N 0.990 120.836 119.914 -0.113 0.000 3.216 389 V HA 0.617 4.737 4.120 -0.000 0.000 0.302 389 V C -0.504 175.395 176.094 -0.325 0.000 1.286 389 V CA -1.304 60.917 62.300 -0.132 0.000 1.048 389 V CB 1.867 33.737 31.823 0.077 0.000 1.081 389 V HN 0.864 nan 8.190 nan 0.000 0.442 390 K N 0.959 121.110 120.400 -0.415 0.000 2.436 390 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 390 K C 1.444 177.920 176.600 -0.207 0.000 0.999 390 K CA 0.741 56.911 56.287 -0.195 0.000 0.980 390 K CB 0.952 33.389 32.500 -0.105 0.000 0.919 390 K HN 1.188 nan 8.250 nan 0.000 0.484 391 G N 4.048 112.732 108.800 -0.194 0.000 2.681 391 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 391 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 391 G C 0.760 175.402 174.900 -0.431 0.000 1.210 391 G CA 1.579 46.377 45.100 -0.504 0.000 0.783 391 G HN 0.923 nan 8.290 nan 0.000 0.609 392 D N 0.244 120.448 120.400 -0.327 0.000 2.392 392 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 392 D C 1.427 177.600 176.300 -0.211 0.000 1.003 392 D CA 0.562 54.400 54.000 -0.270 0.000 0.917 392 D CB 0.141 40.761 40.800 -0.299 0.000 0.890 392 D HN 0.206 nan 8.370 nan 0.000 0.532 393 D N -0.966 119.316 120.400 -0.196 0.000 2.366 393 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 393 D C 1.981 178.222 176.300 -0.099 0.000 1.022 393 D CA 0.128 54.056 54.000 -0.121 0.000 0.868 393 D CB 0.359 41.126 40.800 -0.055 0.000 0.953 393 D HN 0.061 nan 8.370 nan 0.000 0.514 394 V N 2.068 121.889 119.914 -0.156 0.000 2.688 394 V HA -0.270 3.850 4.120 -0.000 0.000 0.256 394 V C 2.255 178.313 176.094 -0.059 0.000 1.084 394 V CA 1.725 63.955 62.300 -0.116 0.000 1.103 394 V CB -0.659 31.018 31.823 -0.242 0.000 0.688 394 V HN 0.290 nan 8.190 nan 0.000 0.480 395 R N 0.470 120.922 120.500 -0.079 0.000 2.235 395 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 395 R C 1.809 178.096 176.300 -0.022 0.000 1.059 395 R CA 1.001 57.075 56.100 -0.043 0.000 0.997 395 R CB -0.434 29.830 30.300 -0.060 0.000 0.884 395 R HN 0.504 nan 8.270 nan 0.000 0.462 396 Q N 0.546 120.327 119.800 -0.032 0.000 2.424 396 Q HA 0.154 4.494 4.340 -0.000 0.000 0.204 396 Q C -0.043 175.948 176.000 -0.015 0.000 0.933 396 Q CA 0.060 55.840 55.803 -0.037 0.000 0.929 396 Q CB 0.535 29.238 28.738 -0.059 0.000 1.037 396 Q HN 0.275 nan 8.270 nan 0.000 0.511 397 I N 1.690 122.283 120.570 0.037 0.000 2.213 397 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 397 I C -0.085 176.057 176.117 0.041 0.000 1.172 397 I CA -0.036 61.320 61.300 0.092 0.000 1.443 397 I CB -1.165 36.960 38.000 0.208 0.000 1.491 397 I HN -0.057 nan 8.210 nan 0.000 0.652 398 A N 7.591 130.381 122.820 -0.051 0.000 2.583 398 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 398 A C -2.915 174.562 177.584 -0.178 0.000 1.045 398 A CA -0.880 51.077 52.037 -0.132 0.000 0.672 398 A CB 1.420 20.463 19.000 0.071 0.000 1.283 398 A HN 0.192 nan 8.150 nan 0.000 0.419 399 P HA 0.371 nan 4.420 nan 0.000 0.271 399 P C 1.163 178.412 177.300 -0.084 0.000 1.233 399 P CA 1.747 64.744 63.100 -0.172 0.000 0.789 399 P CB 0.831 32.435 31.700 -0.161 0.000 0.951 400 G N 0.311 109.061 108.800 -0.084 0.000 4.655 400 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 400 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 400 G C -0.076 174.785 174.900 -0.065 0.000 1.403 400 G CA 0.161 45.227 45.100 -0.057 0.000 0.931 400 G HN 0.640 nan 8.290 nan 0.000 0.654 401 Q N 2.030 121.795 119.800 -0.059 0.000 3.303 401 Q HA -0.120 4.220 4.340 -0.000 0.000 0.358 401 Q C 1.750 177.702 176.000 -0.080 0.000 1.358 401 Q CA 1.448 57.213 55.803 -0.064 0.000 0.839 401 Q CB -0.768 27.930 28.738 -0.068 0.000 1.299 401 Q HN 0.853 nan 8.270 nan 0.000 0.576 402 T N 1.174 115.684 114.554 -0.073 0.000 2.261 402 T HA 0.021 4.371 4.350 -0.000 0.000 0.201 402 T C 0.919 175.549 174.700 -0.118 0.000 1.646 402 T CA 1.108 63.157 62.100 -0.084 0.000 1.326 402 T CB -0.275 68.549 68.868 -0.075 0.000 0.876 402 T HN 0.804 nan 8.240 nan 0.000 0.378 403 G N -2.268 106.449 108.800 -0.139 0.000 2.706 403 G HA2 0.503 4.462 3.960 -0.000 0.000 0.307 403 G HA3 0.503 4.462 3.960 -0.000 0.000 0.307 403 G C -0.044 174.718 174.900 -0.229 0.000 1.307 403 G CA -0.012 44.963 45.100 -0.209 0.000 0.790 403 G HN 0.790 nan 8.290 nan 0.000 0.503 404 V N -0.644 119.053 119.914 -0.362 0.000 0.603 404 V HA -0.298 3.822 4.120 -0.000 0.000 0.092 404 V C 2.171 178.177 176.094 -0.147 0.000 1.726 404 V CA 1.966 64.093 62.300 -0.287 0.000 3.362 404 V CB -1.889 29.842 31.823 -0.153 0.000 0.644 404 V HN 0.710 nan 8.190 nan 0.000 0.663 405 I N 0.833 121.337 120.570 -0.112 0.000 2.206 405 I HA -0.017 4.152 4.170 -0.000 0.000 0.239 405 I C 2.703 178.784 176.117 -0.061 0.000 1.078 405 I CA 2.464 63.731 61.300 -0.055 0.000 1.367 405 I CB -1.487 36.475 38.000 -0.063 0.000 1.078 405 I HN 0.620 nan 8.210 nan 0.000 0.413 406 A N 0.214 122.974 122.820 -0.101 0.000 1.972 406 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 406 A C 1.956 179.463 177.584 -0.128 0.000 1.169 406 A CA 1.872 53.837 52.037 -0.119 0.000 0.635 406 A CB -0.556 18.367 19.000 -0.128 0.000 0.810 406 A HN 0.369 nan 8.150 nan 0.000 0.446 407 D N -1.754 118.538 120.400 -0.181 0.000 2.120 407 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 407 D C 1.169 177.464 176.300 -0.008 0.000 0.972 407 D CA 1.258 55.121 54.000 -0.229 0.000 0.837 407 D CB -0.179 40.270 40.800 -0.586 0.000 0.989 407 D HN 0.708 nan 8.370 nan 0.000 0.469 408 Y N -1.074 119.224 120.300 -0.004 0.000 2.481 408 Y HA 0.233 4.783 4.550 -0.000 0.000 0.247 408 Y C 1.062 177.008 175.900 0.077 0.000 1.151 408 Y CA -0.525 57.587 58.100 0.020 0.000 1.238 408 Y CB 0.629 39.085 38.460 -0.006 0.000 1.179 408 Y HN -0.121 nan 8.280 nan 0.000 0.524 409 N N -0.954 117.875 118.700 0.214 0.000 2.559 409 N HA 0.035 4.775 4.740 -0.000 0.000 0.247 409 N C -1.285 174.355 175.510 0.216 0.000 1.063 409 N CA 0.285 53.471 53.050 0.226 0.000 0.876 409 N CB 0.805 39.399 38.487 0.179 0.000 1.608 409 N HN 0.082 nan 8.380 nan 0.000 0.467 410 Y N 0.706 120.925 120.300 -0.134 0.000 2.275 410 Y HA 0.405 4.955 4.550 -0.000 0.000 0.319 410 Y C -1.782 173.934 175.900 -0.308 0.000 1.204 410 Y CA -1.125 56.774 58.100 -0.336 0.000 1.136 410 Y CB 0.865 38.928 38.460 -0.662 0.000 1.228 410 Y HN -0.265 nan 8.280 nan 0.000 0.413 411 K N 5.867 125.889 120.400 -0.629 0.000 2.394 411 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 411 K C -1.700 174.395 176.600 -0.842 0.000 0.967 411 K CA -0.477 55.480 56.287 -0.550 0.000 0.855 411 K CB 0.817 33.132 32.500 -0.308 0.000 1.101 411 K HN 0.628 nan 8.250 nan 0.000 0.433 412 L N 5.975 126.752 121.223 -0.744 0.000 2.464 412 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 412 L C -2.050 174.520 176.870 -0.500 0.000 1.199 412 L CA -1.526 52.861 54.840 -0.754 0.000 0.818 412 L CB 0.287 42.070 42.059 -0.459 0.000 1.102 412 L HN 0.680 nan 8.230 nan 0.000 0.473 413 P HA 0.140 nan 4.420 nan 0.000 0.286 413 P C -0.457 176.761 177.300 -0.135 0.000 1.269 413 P CA -0.399 62.611 63.100 -0.149 0.000 0.787 413 P CB 0.802 32.586 31.700 0.139 0.000 0.920 414 D N 1.123 121.439 120.400 -0.140 0.000 2.172 414 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 414 D C 0.838 177.062 176.300 -0.127 0.000 0.999 414 D CA 1.569 55.498 54.000 -0.117 0.000 0.856 414 D CB -0.174 40.566 40.800 -0.101 0.000 0.934 414 D HN 0.448 nan 8.370 nan 0.000 0.453 415 D N 0.036 120.304 120.400 -0.221 0.000 1.944 415 D HA -0.036 4.604 4.640 -0.000 0.000 0.262 415 D C 0.423 176.599 176.300 -0.205 0.000 1.127 415 D CA -0.304 53.452 54.000 -0.406 0.000 0.957 415 D CB -0.050 40.148 40.800 -1.003 0.000 1.227 415 D HN -0.104 nan 8.370 nan 0.000 0.483 416 F N -0.470 119.536 119.950 0.093 0.000 2.689 416 F HA 0.232 4.759 4.527 -0.000 0.000 0.312 416 F C 0.585 176.465 175.800 0.134 0.000 1.119 416 F CA -0.099 57.977 58.000 0.126 0.000 1.329 416 F CB -0.517 38.573 39.000 0.150 0.000 1.024 416 F HN -0.002 nan 8.300 nan 0.000 0.643 417 M N 0.146 119.997 119.600 0.419 0.000 2.624 417 M HA 0.366 4.845 4.480 -0.000 0.000 0.286 417 M C -0.025 176.512 176.300 0.396 0.000 1.095 417 M CA -0.364 55.136 55.300 0.333 0.000 0.865 417 M CB 1.498 34.171 32.600 0.121 0.000 1.762 417 M HN 0.867 nan 8.290 nan 0.000 0.527 418 G N 1.245 110.309 108.800 0.439 0.000 3.434 418 G HA2 0.552 4.512 3.960 -0.000 0.000 0.192 418 G HA3 0.552 4.512 3.960 -0.000 0.000 0.192 418 G C -0.611 174.600 174.900 0.518 0.000 1.704 418 G CA -0.028 45.441 45.100 0.616 0.000 0.936 418 G HN 0.717 nan 8.290 nan 0.000 0.623 419 c N -0.966 117.915 118.600 0.467 0.000 2.470 419 c HA 0.773 5.343 4.570 -0.000 0.000 0.341 419 c C -0.228 174.023 174.090 0.269 0.000 1.190 419 c CA -0.473 56.088 56.329 0.386 0.000 1.904 419 c CB 1.382 44.106 42.510 0.357 0.000 2.354 419 c HN 0.287 nan 8.230 nan 0.000 0.509 420 V N 3.060 123.134 119.914 0.267 0.000 2.443 420 V HA 0.545 4.665 4.120 -0.000 0.000 0.293 420 V C -0.961 175.189 176.094 0.094 0.000 1.021 420 V CA -0.206 62.198 62.300 0.174 0.000 0.848 420 V CB 1.360 33.321 31.823 0.231 0.000 0.998 420 V HN 0.623 nan 8.190 nan 0.000 0.424 421 L N 4.463 125.702 121.223 0.026 0.000 2.365 421 L HA 0.983 5.323 4.340 -0.000 0.000 0.273 421 L C 0.056 177.000 176.870 0.123 0.000 1.000 421 L CA -0.233 54.644 54.840 0.061 0.000 0.819 421 L CB 2.009 44.114 42.059 0.077 0.000 1.284 421 L HN 0.749 nan 8.230 nan 0.000 0.418 422 A N 1.891 124.819 122.820 0.180 0.000 2.539 422 A HA 0.966 5.285 4.320 -0.000 0.000 0.296 422 A C -2.112 175.558 177.584 0.144 0.000 1.073 422 A CA -0.528 51.568 52.037 0.098 0.000 0.700 422 A CB 1.822 20.840 19.000 0.029 0.000 1.296 422 A HN 0.682 nan 8.150 nan 0.000 0.405 423 W N 1.496 122.584 121.300 -0.353 0.000 3.256 423 W HA 0.470 5.130 4.660 -0.000 0.000 0.324 423 W C -0.990 175.073 176.519 -0.759 0.000 1.196 423 W CA -1.417 55.584 57.345 -0.574 0.000 1.206 423 W CB 0.708 29.579 29.460 -0.982 0.000 1.385 423 W HN 0.747 nan 8.180 nan 0.000 0.522 424 N N 1.664 119.907 118.700 -0.761 0.000 2.497 424 N HA 0.113 4.852 4.740 -0.000 0.000 0.268 424 N C 0.333 175.319 175.510 -0.874 0.000 1.171 424 N CA 0.824 53.100 53.050 -1.291 0.000 0.948 424 N CB 1.199 39.187 38.487 -0.832 0.000 1.069 424 N HN 0.505 nan 8.380 nan 0.000 0.460 425 T N 0.788 114.773 114.554 -0.948 0.000 3.380 425 T HA 0.176 4.526 4.350 -0.000 0.000 0.289 425 T C 1.307 175.708 174.700 -0.498 0.000 1.012 425 T CA -0.605 61.085 62.100 -0.683 0.000 0.944 425 T CB 0.065 68.394 68.868 -0.900 0.000 1.172 425 T HN 0.493 nan 8.240 nan 0.000 0.502 426 R N 2.686 122.927 120.500 -0.430 0.000 2.211 426 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 426 R C 0.639 176.841 176.300 -0.162 0.000 1.144 426 R CA 2.052 57.989 56.100 -0.271 0.000 0.992 426 R CB -0.301 29.888 30.300 -0.184 0.000 0.869 426 R HN 0.716 nan 8.270 nan 0.000 0.462 427 N N -1.070 117.546 118.700 -0.140 0.000 2.235 427 N HA 0.053 4.793 4.740 -0.000 0.000 0.209 427 N C 1.007 176.481 175.510 -0.060 0.000 1.122 427 N CA 0.002 53.011 53.050 -0.068 0.000 0.845 427 N CB 0.574 39.042 38.487 -0.031 0.000 1.004 427 N HN 0.117 nan 8.380 nan 0.000 0.499 428 I N -0.097 120.406 120.570 -0.112 0.000 3.878 428 I HA 0.080 4.249 4.170 -0.000 0.000 0.273 428 I C 0.209 176.278 176.117 -0.080 0.000 1.165 428 I CA 0.597 61.846 61.300 -0.085 0.000 1.360 428 I CB 0.100 38.032 38.000 -0.114 0.000 1.539 428 I HN 0.011 nan 8.210 nan 0.000 0.447 429 D N 1.624 121.920 120.400 -0.174 0.000 2.349 429 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 429 D C 0.540 176.796 176.300 -0.074 0.000 1.063 429 D CA 0.305 54.248 54.000 -0.096 0.000 0.847 429 D CB 1.143 41.741 40.800 -0.336 0.000 0.933 429 D HN 0.118 nan 8.370 nan 0.000 0.513 430 A N 0.757 123.521 122.820 -0.094 0.000 2.355 430 A HA 0.641 4.961 4.320 -0.000 0.000 0.317 430 A C -0.027 177.555 177.584 -0.002 0.000 1.094 430 A CA -0.547 51.479 52.037 -0.018 0.000 0.764 430 A CB 1.376 20.353 19.000 -0.038 0.000 1.230 430 A HN 0.016 nan 8.150 nan 0.000 0.448 431 T N -1.169 113.385 114.554 -0.000 0.000 2.893 431 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 431 T C 1.029 175.740 174.700 0.018 0.000 1.027 431 T CA 0.106 62.209 62.100 0.006 0.000 0.988 431 T CB 1.313 70.184 68.868 0.005 0.000 1.043 431 T HN 1.299 nan 8.240 nan 0.000 0.461 432 S N 1.336 117.074 115.700 0.064 0.000 2.423 432 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 432 S C 1.785 176.496 174.600 0.185 0.000 1.028 432 S CA 1.756 60.031 58.200 0.125 0.000 1.000 432 S CB -0.959 62.297 63.200 0.092 0.000 0.797 432 S HN 0.886 nan 8.310 nan 0.000 0.487 433 T N 0.460 115.077 114.554 0.105 0.000 3.044 433 T HA 0.471 4.821 4.350 -0.000 0.000 0.250 433 T C 0.606 175.336 174.700 0.051 0.000 1.081 433 T CA 0.821 63.000 62.100 0.131 0.000 1.040 433 T CB -0.564 68.354 68.868 0.084 0.000 0.962 433 T HN 1.216 nan 8.240 nan 0.000 0.506 434 G N 1.248 109.899 108.800 -0.248 0.000 3.187 434 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.682 434 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.682 434 G C -0.990 173.812 174.900 -0.163 0.000 1.266 434 G CA -0.726 43.981 45.100 -0.656 0.000 0.902 434 G HN 0.436 nan 8.290 nan 0.000 0.589 435 N N 0.847 119.420 118.700 -0.212 0.000 2.623 435 N HA 0.605 5.345 4.740 -0.000 0.000 0.256 435 N C 0.033 175.552 175.510 0.016 0.000 1.045 435 N CA -0.798 52.268 53.050 0.025 0.000 0.863 435 N CB 0.548 39.091 38.487 0.093 0.000 1.182 435 N HN 0.467 nan 8.380 nan 0.000 0.523 436 Y N 1.318 121.629 120.300 0.019 0.000 2.571 436 Y HA 0.298 4.848 4.550 -0.000 0.000 0.275 436 Y C 1.321 177.258 175.900 0.061 0.000 1.179 436 Y CA -0.443 57.683 58.100 0.043 0.000 1.242 436 Y CB 0.063 38.517 38.460 -0.009 0.000 1.126 436 Y HN 0.539 nan 8.280 nan 0.000 0.524 437 N N 0.055 118.840 118.700 0.142 0.000 2.084 437 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 437 N C -0.144 175.373 175.510 0.012 0.000 1.030 437 N CA 1.070 54.117 53.050 -0.005 0.000 0.849 437 N CB -0.555 37.825 38.487 -0.179 0.000 1.012 437 N HN 0.278 nan 8.380 nan 0.000 0.423 438 Y N 1.863 122.330 120.300 0.277 0.000 2.569 438 Y HA 0.041 4.590 4.550 -0.000 0.000 0.332 438 Y C 1.024 177.152 175.900 0.381 0.000 1.120 438 Y CA 0.002 58.331 58.100 0.381 0.000 1.416 438 Y CB 0.464 39.249 38.460 0.542 0.000 1.210 438 Y HN -0.192 nan 8.280 nan 0.000 0.528 439 K N 3.743 124.428 120.400 0.476 0.000 2.245 439 K HA 0.580 4.900 4.320 -0.000 0.000 0.234 439 K C -1.113 175.676 176.600 0.315 0.000 1.021 439 K CA -1.011 55.404 56.287 0.214 0.000 0.898 439 K CB 1.944 34.438 32.500 -0.011 0.000 1.163 439 K HN 0.720 nan 8.250 nan 0.000 0.459 440 Y N -2.697 117.592 120.300 -0.019 0.000 2.624 440 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 440 Y C -0.996 174.889 175.900 -0.025 0.000 1.155 440 Y CA -1.274 56.830 58.100 0.006 0.000 1.046 440 Y CB 1.226 39.587 38.460 -0.164 0.000 1.316 440 Y HN 0.490 nan 8.280 nan 0.000 0.457 441 R N 2.434 123.058 120.500 0.206 0.000 2.229 441 R HA 0.290 4.629 4.340 -0.000 0.000 0.328 441 R C -0.772 175.709 176.300 0.301 0.000 1.009 441 R CA -0.550 55.612 56.100 0.103 0.000 0.864 441 R CB 0.450 30.799 30.300 0.081 0.000 1.085 441 R HN 1.013 nan 8.270 nan 0.000 0.453 442 Y N 3.103 123.423 120.300 0.033 0.000 2.467 442 Y HA 0.399 4.949 4.550 -0.000 0.000 0.250 442 Y C -0.780 175.098 175.900 -0.036 0.000 1.155 442 Y CA -0.631 57.548 58.100 0.131 0.000 1.249 442 Y CB 0.664 39.190 38.460 0.111 0.000 1.146 442 Y HN 0.213 nan 8.280 nan 0.000 0.524 443 L N 1.827 122.557 121.223 -0.822 0.000 2.388 443 L HA 0.709 5.048 4.340 -0.000 0.000 0.264 443 L C -0.504 175.460 176.870 -1.510 0.000 0.998 443 L CA -1.051 52.971 54.840 -1.364 0.000 0.817 443 L CB 2.646 43.557 42.059 -1.913 0.000 1.338 443 L HN 0.143 nan 8.230 nan 0.000 0.414 444 R N -0.166 119.347 120.500 -1.646 0.000 2.780 444 R HA 0.355 4.695 4.340 -0.000 0.000 0.280 444 R C -1.834 174.165 176.300 -0.502 0.000 1.016 444 R CA -0.829 54.676 56.100 -0.992 0.000 0.854 444 R CB 1.565 31.188 30.300 -1.128 0.000 1.293 444 R HN 0.609 nan 8.270 nan 0.000 0.483 445 H N 0.266 119.349 119.070 0.021 0.000 2.595 445 H HA 0.397 4.953 4.556 -0.000 0.000 0.313 445 H C 0.236 175.599 175.328 0.059 0.000 1.023 445 H CA 0.437 56.540 56.048 0.092 0.000 1.218 445 H CB 1.459 31.273 29.762 0.087 0.000 1.403 445 H HN 0.951 nan 8.280 nan 0.000 0.477 446 G N 2.957 111.875 108.800 0.196 0.000 2.755 446 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 446 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 446 G C -0.497 174.526 174.900 0.205 0.000 1.427 446 G CA -0.808 44.397 45.100 0.175 0.000 0.873 446 G HN 0.540 nan 8.290 nan 0.000 0.580 447 K N -0.098 120.408 120.400 0.177 0.000 2.138 447 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 447 K C 0.965 177.640 176.600 0.125 0.000 1.015 447 K CA -0.538 55.851 56.287 0.170 0.000 0.917 447 K CB 0.690 33.235 32.500 0.075 0.000 1.021 447 K HN 0.424 nan 8.250 nan 0.000 0.485 448 L N 1.948 123.238 121.223 0.111 0.000 2.418 448 L HA 0.285 4.625 4.340 -0.000 0.000 0.265 448 L C 0.616 177.501 176.870 0.025 0.000 1.143 448 L CA -0.459 54.429 54.840 0.080 0.000 0.809 448 L CB 0.682 42.793 42.059 0.087 0.000 1.124 448 L HN 0.464 nan 8.230 nan 0.000 0.456 449 R N 1.756 122.277 120.500 0.036 0.000 2.528 449 R HA 0.320 4.660 4.340 -0.000 0.000 0.271 449 R C -2.326 173.953 176.300 -0.034 0.000 1.056 449 R CA -1.832 54.276 56.100 0.015 0.000 1.117 449 R CB -0.003 30.331 30.300 0.057 0.000 1.085 449 R HN 0.316 nan 8.270 nan 0.000 0.530 450 P HA -0.141 nan 4.420 nan 0.000 0.261 450 P C -0.513 176.719 177.300 -0.113 0.000 1.165 450 P CA 0.873 63.806 63.100 -0.279 0.000 0.759 450 P CB 0.018 31.649 31.700 -0.114 0.000 0.772 451 F N -1.233 118.622 119.950 -0.157 0.000 2.945 451 F HA -0.289 4.238 4.527 -0.000 0.000 0.334 451 F C 1.128 177.113 175.800 0.310 0.000 0.683 451 F CA 0.928 58.936 58.000 0.013 0.000 1.044 451 F CB -1.853 37.185 39.000 0.063 0.000 1.478 451 F HN 0.343 nan 8.300 nan 0.000 0.324 452 E N 1.371 121.747 120.200 0.293 0.000 2.442 452 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 452 E C 0.452 177.310 176.600 0.430 0.000 1.148 452 E CA -0.231 56.341 56.400 0.286 0.000 0.976 452 E CB 0.608 30.409 29.700 0.169 0.000 0.967 452 E HN 0.313 nan 8.360 nan 0.000 0.454 453 R N 1.999 122.672 120.500 0.290 0.000 2.518 453 R HA 0.155 4.495 4.340 -0.000 0.000 0.287 453 R C -2.052 174.323 176.300 0.124 0.000 1.135 453 R CA -0.580 55.669 56.100 0.249 0.000 0.967 453 R CB 1.082 31.355 30.300 -0.046 0.000 1.212 453 R HN 0.461 nan 8.270 nan 0.000 0.422 454 D N 5.264 125.761 120.400 0.162 0.000 2.408 454 D HA 0.224 4.864 4.640 -0.000 0.000 0.243 454 D C 0.375 176.778 176.300 0.171 0.000 1.075 454 D CA -0.680 53.402 54.000 0.136 0.000 0.832 454 D CB 1.371 42.255 40.800 0.140 0.000 1.162 454 D HN 0.634 nan 8.370 nan 0.000 0.515 455 I N 1.194 121.845 120.570 0.134 0.000 3.936 455 I HA 0.305 4.475 4.170 -0.000 0.000 0.330 455 I C 0.195 176.443 176.117 0.219 0.000 1.509 455 I CA -0.639 60.788 61.300 0.211 0.000 1.126 455 I CB 0.339 38.366 38.000 0.045 0.000 1.115 455 I HN 0.179 nan 8.210 nan 0.000 0.424 456 S N 1.201 116.996 115.700 0.159 0.000 2.576 456 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 456 S C 0.007 174.690 174.600 0.139 0.000 1.339 456 S CA -0.362 57.916 58.200 0.129 0.000 1.039 456 S CB 0.936 64.195 63.200 0.098 0.000 0.902 456 S HN 0.537 nan 8.310 nan 0.000 0.516 457 N N 2.065 120.855 118.700 0.150 0.000 2.804 457 N HA 0.420 5.160 4.740 -0.000 0.000 0.251 457 N C -1.848 173.830 175.510 0.280 0.000 1.250 457 N CA -0.420 52.751 53.050 0.202 0.000 0.820 457 N CB 1.000 39.592 38.487 0.176 0.000 1.156 457 N HN 0.477 nan 8.380 nan 0.000 0.512 458 V N 3.478 123.493 119.914 0.168 0.000 2.483 458 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 458 V C -2.047 173.977 176.094 -0.116 0.000 1.027 458 V CA -1.868 60.461 62.300 0.049 0.000 0.855 458 V CB 1.824 33.671 31.823 0.040 0.000 0.995 458 V HN 0.492 nan 8.190 nan 0.000 0.424 459 P HA -0.079 nan 4.420 nan 0.000 0.257 459 P C -0.735 176.414 177.300 -0.252 0.000 1.162 459 P CA 0.540 63.253 63.100 -0.644 0.000 0.762 459 P CB -0.039 31.189 31.700 -0.787 0.000 0.753 460 F N 3.443 123.213 119.950 -0.300 0.000 2.385 460 F HA 0.501 5.027 4.527 -0.000 0.000 0.336 460 F C 0.322 176.046 175.800 -0.128 0.000 1.100 460 F CA 0.054 57.949 58.000 -0.175 0.000 1.116 460 F CB 1.102 39.980 39.000 -0.203 0.000 1.166 460 F HN 0.173 nan 8.300 nan 0.000 0.511 461 S N 6.365 121.476 115.700 -0.981 0.000 2.575 461 S HA 0.426 4.896 4.470 -0.000 0.000 0.278 461 S C -2.133 171.936 174.600 -0.884 0.000 1.139 461 S CA -1.493 56.303 58.200 -0.673 0.000 0.954 461 S CB 1.776 64.759 63.200 -0.362 0.000 1.054 461 S HN 0.502 nan 8.310 nan 0.000 0.483 462 P HA 0.054 nan 4.420 nan 0.000 0.236 462 P C -0.549 176.726 177.300 -0.042 0.000 1.172 462 P CA 0.833 63.848 63.100 -0.140 0.000 0.759 462 P CB -0.405 31.344 31.700 0.081 0.000 0.843 463 D N -1.550 118.785 120.400 -0.109 0.000 2.323 463 D HA 0.258 4.898 4.640 -0.000 0.000 0.242 463 D C 0.834 177.039 176.300 -0.158 0.000 1.347 463 D CA -0.477 53.470 54.000 -0.089 0.000 0.988 463 D CB 0.603 41.363 40.800 -0.066 0.000 1.314 463 D HN 0.020 nan 8.370 nan 0.000 0.564 464 G N 3.213 111.866 108.800 -0.245 0.000 2.667 464 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.379 464 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.379 464 G C -0.075 174.700 174.900 -0.208 0.000 1.236 464 G CA 1.041 45.969 45.100 -0.286 0.000 0.946 464 G HN 0.926 nan 8.290 nan 0.000 0.573 465 K N -0.432 119.871 120.400 -0.161 0.000 6.999 465 K HA -0.136 4.184 4.320 -0.000 0.000 0.712 465 K C -2.154 174.361 176.600 -0.143 0.000 2.465 465 K CA 0.467 56.672 56.287 -0.137 0.000 1.780 465 K CB -0.629 31.791 32.500 -0.133 0.000 1.897 465 K HN 0.637 nan 8.250 nan 0.000 0.299 466 P HA 0.035 nan 4.420 nan 0.000 0.270 466 P C -0.224 176.990 177.300 -0.142 0.000 1.227 466 P CA -0.389 62.641 63.100 -0.117 0.000 0.788 466 P CB 0.654 32.301 31.700 -0.088 0.000 0.926 467 c N -0.453 118.049 118.600 -0.163 0.000 2.971 467 c HA 0.671 5.240 4.570 -0.000 0.000 0.310 467 c C -0.281 173.699 174.090 -0.184 0.000 1.285 467 c CA -0.020 56.188 56.329 -0.203 0.000 1.593 467 c CB 1.807 44.146 42.510 -0.285 0.000 2.076 467 c HN 0.647 nan 8.230 nan 0.000 0.472 468 T N 2.650 117.097 114.554 -0.179 0.000 3.523 468 T HA 0.203 4.553 4.350 -0.000 0.000 0.265 468 T C -2.810 171.825 174.700 -0.109 0.000 0.986 468 T CA -0.347 61.679 62.100 -0.124 0.000 1.616 468 T CB 0.357 69.182 68.868 -0.071 0.000 0.803 468 T HN 0.578 nan 8.240 nan 0.000 0.603 469 P HA 0.132 nan 4.420 nan 0.000 0.264 469 P C -1.986 175.330 177.300 0.028 0.000 1.179 469 P CA -0.642 62.422 63.100 -0.060 0.000 0.763 469 P CB 0.310 32.008 31.700 -0.003 0.000 0.806 470 P HA 0.056 nan 4.420 nan 0.000 0.242 470 P C 0.386 177.661 177.300 -0.042 0.000 1.197 470 P CA 0.240 63.347 63.100 0.011 0.000 0.765 470 P CB -0.182 31.532 31.700 0.022 0.000 0.936 471 A N 0.446 123.223 122.820 -0.071 0.000 2.603 471 A HA -0.042 4.278 4.320 -0.000 0.000 0.235 471 A C 0.285 177.779 177.584 -0.150 0.000 1.035 471 A CA 0.185 52.161 52.037 -0.101 0.000 0.755 471 A CB -0.589 18.341 19.000 -0.116 0.000 0.954 471 A HN 0.189 nan 8.150 nan 0.000 0.511 472 L N 2.177 123.324 121.223 -0.127 0.000 2.453 472 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 472 L C 0.894 177.624 176.870 -0.233 0.000 1.182 472 L CA 0.476 55.228 54.840 -0.148 0.000 0.858 472 L CB -0.024 41.988 42.059 -0.077 0.000 1.120 472 L HN 0.980 nan 8.230 nan 0.000 0.474 473 N N -0.070 118.412 118.700 -0.364 0.000 2.878 473 N HA -0.175 4.565 4.740 -0.000 0.000 0.247 473 N C -0.895 174.199 175.510 -0.694 0.000 1.021 473 N CA 0.819 53.582 53.050 -0.478 0.000 0.873 473 N CB -1.268 37.114 38.487 -0.175 0.000 1.128 473 N HN 0.469 nan 8.380 nan 0.000 0.571 474 c N 1.255 119.408 118.600 -0.745 0.000 2.281 474 c HA 0.619 5.189 4.570 -0.000 0.000 0.323 474 c C -0.397 173.312 174.090 -0.635 0.000 1.270 474 c CA -0.631 55.348 56.329 -0.583 0.000 1.559 474 c CB -0.740 41.543 42.510 -0.379 0.000 2.239 474 c HN 0.277 nan 8.230 nan 0.000 0.488 475 Y N -0.312 119.944 120.300 -0.072 0.000 2.545 475 Y HA 0.497 5.047 4.550 -0.000 0.000 0.348 475 Y C -0.373 175.452 175.900 -0.125 0.000 1.002 475 Y CA -1.209 56.877 58.100 -0.024 0.000 1.039 475 Y CB 0.643 39.160 38.460 0.095 0.000 1.271 475 Y HN 0.658 nan 8.280 nan 0.000 0.467 476 W N 4.486 125.889 121.300 0.171 0.000 2.304 476 W HA 0.283 4.942 4.660 -0.000 0.000 0.313 476 W C -1.469 175.030 176.519 -0.034 0.000 1.323 476 W CA -1.378 56.002 57.345 0.058 0.000 1.223 476 W CB 0.563 30.043 29.460 0.033 0.000 1.237 476 W HN 0.402 nan 8.180 nan 0.000 0.535 477 P HA -0.125 nan 4.420 nan 0.000 0.218 477 P C 0.183 177.402 177.300 -0.136 0.000 1.149 477 P CA 1.267 64.223 63.100 -0.240 0.000 0.817 477 P CB 0.540 32.110 31.700 -0.217 0.000 0.785 478 L N 0.129 121.315 121.223 -0.062 0.000 2.349 478 L HA 0.374 4.713 4.340 -0.000 0.000 0.275 478 L C 0.861 177.628 176.870 -0.172 0.000 1.115 478 L CA -0.412 54.294 54.840 -0.224 0.000 0.820 478 L CB 0.534 42.365 42.059 -0.380 0.000 1.135 478 L HN -0.069 nan 8.230 nan 0.000 0.445 479 R N 1.076 121.333 120.500 -0.405 0.000 2.698 479 R HA 0.593 4.933 4.340 -0.000 0.000 0.275 479 R C -0.687 175.243 176.300 -0.616 0.000 1.001 479 R CA -0.524 55.290 56.100 -0.475 0.000 0.896 479 R CB 2.039 31.979 30.300 -0.599 0.000 1.218 479 R HN 0.690 nan 8.270 nan 0.000 0.462 480 G N 1.429 110.068 108.800 -0.268 0.000 2.377 480 G HA2 0.200 4.160 3.960 -0.000 0.000 0.299 480 G HA3 0.200 4.160 3.960 -0.000 0.000 0.299 480 G C -0.274 174.622 174.900 -0.006 0.000 1.150 480 G CA -0.400 44.667 45.100 -0.056 0.000 0.847 480 G HN 0.721 nan 8.290 nan 0.000 0.501 481 Y N 1.806 122.107 120.300 0.002 0.000 2.163 481 Y HA 0.093 4.643 4.550 -0.000 0.000 0.288 481 Y C 2.206 177.660 175.900 -0.744 0.000 1.136 481 Y CA 1.249 59.175 58.100 -0.291 0.000 1.147 481 Y CB 0.090 38.125 38.460 -0.708 0.000 0.987 481 Y HN 0.817 nan 8.280 nan 0.000 0.509 482 G N 0.613 108.870 108.800 -0.905 0.000 2.587 482 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.245 482 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.245 482 G C -0.827 173.568 174.900 -0.842 0.000 0.959 482 G CA -0.395 43.684 45.100 -1.701 0.000 1.268 482 G HN 0.258 nan 8.290 nan 0.000 0.448 483 F N 1.913 121.638 119.950 -0.374 0.000 2.350 483 F HA 0.518 5.045 4.527 -0.000 0.000 0.365 483 F C 0.749 176.404 175.800 -0.242 0.000 1.122 483 F CA -0.865 57.031 58.000 -0.173 0.000 1.139 483 F CB 0.824 39.748 39.000 -0.128 0.000 1.220 483 F HN 0.365 nan 8.300 nan 0.000 0.499 484 Y N 0.869 121.237 120.300 0.115 0.000 2.320 484 Y HA 0.148 4.697 4.550 -0.000 0.000 0.324 484 Y C 1.533 177.482 175.900 0.083 0.000 1.190 484 Y CA -0.320 57.831 58.100 0.085 0.000 1.215 484 Y CB 1.399 39.889 38.460 0.051 0.000 1.221 484 Y HN 0.479 nan 8.280 nan 0.000 0.486 485 T N -0.420 114.249 114.554 0.192 0.000 3.113 485 T HA -0.053 4.297 4.350 -0.000 0.000 0.256 485 T C 1.107 175.869 174.700 0.103 0.000 1.131 485 T CA 1.436 63.601 62.100 0.108 0.000 1.074 485 T CB -0.324 68.585 68.868 0.068 0.000 0.944 485 T HN 0.847 nan 8.240 nan 0.000 0.516 486 T N -0.570 114.064 114.554 0.133 0.000 3.174 486 T HA 0.330 4.680 4.350 -0.000 0.000 0.269 486 T C 0.821 175.562 174.700 0.068 0.000 1.017 486 T CA -0.252 61.897 62.100 0.082 0.000 0.899 486 T CB 0.014 68.920 68.868 0.063 0.000 1.077 486 T HN 0.304 nan 8.240 nan 0.000 0.552 487 S N 0.615 116.380 115.700 0.108 0.000 2.661 487 S HA 0.669 5.139 4.470 -0.000 0.000 0.265 487 S C 0.897 175.560 174.600 0.104 0.000 1.225 487 S CA -0.506 57.748 58.200 0.090 0.000 0.986 487 S CB 0.158 63.461 63.200 0.173 0.000 1.008 487 S HN 0.524 nan 8.310 nan 0.000 0.565 488 G N -0.607 108.275 108.800 0.138 0.000 2.606 488 G HA2 0.383 4.343 3.960 -0.000 0.000 0.252 488 G HA3 0.383 4.343 3.960 -0.000 0.000 0.252 488 G C 0.872 175.890 174.900 0.197 0.000 1.206 488 G CA -0.778 44.426 45.100 0.173 0.000 0.861 488 G HN 0.607 nan 8.290 nan 0.000 0.561 489 I N 1.565 122.218 120.570 0.137 0.000 2.264 489 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 489 I C 2.760 178.950 176.117 0.122 0.000 1.111 489 I CA 1.864 63.239 61.300 0.125 0.000 1.382 489 I CB -1.209 36.844 38.000 0.088 0.000 1.060 489 I HN 0.594 nan 8.210 nan 0.000 0.418 490 G N -1.555 107.285 108.800 0.067 0.000 2.744 490 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.211 490 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.211 490 G C 1.209 175.990 174.900 -0.198 0.000 1.143 490 G CA 0.087 45.125 45.100 -0.103 0.000 0.788 490 G HN 0.368 nan 8.290 nan 0.000 0.534 491 Y N -0.057 120.284 120.300 0.068 0.000 2.481 491 Y HA 0.302 4.852 4.550 -0.000 0.000 0.247 491 Y C 1.530 177.561 175.900 0.219 0.000 1.151 491 Y CA -0.542 57.624 58.100 0.109 0.000 1.238 491 Y CB 0.443 38.952 38.460 0.081 0.000 1.179 491 Y HN 0.136 nan 8.280 nan 0.000 0.524 492 Q N 2.404 122.372 119.800 0.281 0.000 2.368 492 Q HA 0.171 4.511 4.340 -0.000 0.000 0.237 492 Q C -2.359 173.597 176.000 -0.074 0.000 0.987 492 Q CA -2.116 53.780 55.803 0.155 0.000 0.896 492 Q CB 0.352 29.118 28.738 0.047 0.000 1.241 492 Q HN -0.002 nan 8.270 nan 0.000 0.485 493 P HA 0.042 nan 4.420 nan 0.000 0.275 493 P C -1.516 175.248 177.300 -0.894 0.000 1.227 493 P CA 0.177 62.461 63.100 -1.361 0.000 0.781 493 P CB 0.478 31.077 31.700 -1.835 0.000 0.906 494 Y N 0.952 120.741 120.300 -0.852 0.000 2.386 494 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 494 Y C 0.935 176.321 175.900 -0.856 0.000 1.002 494 Y CA -0.615 57.033 58.100 -0.753 0.000 1.068 494 Y CB 2.192 40.353 38.460 -0.499 0.000 1.203 494 Y HN 0.172 nan 8.280 nan 0.000 0.443 495 R N 2.232 122.038 120.500 -1.158 0.000 2.357 495 R HA 0.698 5.038 4.340 -0.000 0.000 0.296 495 R C -1.264 174.499 176.300 -0.894 0.000 1.052 495 R CA -0.688 54.646 56.100 -1.277 0.000 0.988 495 R CB 1.181 30.179 30.300 -2.169 0.000 1.025 495 R HN 0.362 nan 8.270 nan 0.000 0.469 496 V N 3.535 123.071 119.914 -0.631 0.000 2.577 496 V HA 0.331 4.451 4.120 -0.000 0.000 0.303 496 V C -0.541 175.196 176.094 -0.595 0.000 1.042 496 V CA -0.835 61.129 62.300 -0.559 0.000 0.872 496 V CB 2.147 33.586 31.823 -0.640 0.000 0.998 496 V HN 0.430 nan 8.190 nan 0.000 0.423 497 V N 5.105 124.819 119.914 -0.334 0.000 2.495 497 V HA 0.544 4.663 4.120 -0.000 0.000 0.298 497 V C -0.440 175.544 176.094 -0.183 0.000 1.031 497 V CA -0.589 61.522 62.300 -0.315 0.000 0.871 497 V CB 2.174 33.685 31.823 -0.521 0.000 0.988 497 V HN 0.611 nan 8.190 nan 0.000 0.432 498 V N 6.530 126.376 119.914 -0.113 0.000 2.326 498 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 498 V C -0.153 175.988 176.094 0.078 0.000 1.015 498 V CA -0.433 61.892 62.300 0.042 0.000 0.823 498 V CB 1.456 33.377 31.823 0.164 0.000 1.009 498 V HN 0.628 nan 8.190 nan 0.000 0.436 499 L N 4.000 125.249 121.223 0.044 0.000 2.305 499 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 499 L C 0.264 177.020 176.870 -0.189 0.000 1.085 499 L CA 0.155 54.942 54.840 -0.089 0.000 0.813 499 L CB 1.344 43.306 42.059 -0.161 0.000 1.157 499 L HN 0.566 nan 8.230 nan 0.000 0.436 500 S N 2.753 118.290 115.700 -0.271 0.000 2.532 500 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 500 S C -0.759 173.608 174.600 -0.388 0.000 1.105 500 S CA -0.560 57.531 58.200 -0.181 0.000 1.018 500 S CB 1.232 64.448 63.200 0.027 0.000 1.021 500 S HN 0.238 nan 8.310 nan 0.000 0.483 501 F N 1.929 121.925 119.950 0.076 0.000 2.458 501 F HA 0.649 5.176 4.527 -0.000 0.000 0.330 501 F C 0.724 176.512 175.800 -0.021 0.000 1.082 501 F CA -0.830 57.187 58.000 0.029 0.000 0.995 501 F CB 1.328 40.365 39.000 0.061 0.000 1.170 501 F HN 0.668 nan 8.300 nan 0.000 0.478 502 E N 0.000 120.265 120.200 0.109 0.000 2.725 502 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 502 E CA 0.000 56.412 56.400 0.020 0.000 0.976 502 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440