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 3d0g_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 cYWPLNDYGF YTTTGIGYQP 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 0.000 177.366 177.300 0.110 0.000 1.155 324 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 324 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 325 F N 1.196 121.210 119.950 0.106 0.000 2.163 325 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 325 F C 2.297 178.316 175.800 0.365 0.000 1.094 325 F CA 0.913 59.073 58.000 0.268 0.000 1.290 325 F CB -0.100 39.051 39.000 0.252 0.000 1.017 325 F HN 0.089 nan 8.300 nan 0.000 0.483 326 G N -0.390 108.656 108.800 0.411 0.000 2.843 326 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.205 326 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.205 326 G C 1.051 176.101 174.900 0.251 0.000 1.160 326 G CA 0.333 45.615 45.100 0.304 0.000 0.819 326 G HN 0.383 nan 8.290 nan 0.000 0.516 327 E N -1.078 119.269 120.200 0.245 0.000 2.473 327 E HA 0.154 4.504 4.350 -0.000 0.000 0.204 327 E C 1.847 178.514 176.600 0.111 0.000 0.994 327 E CA -0.112 56.378 56.400 0.150 0.000 0.945 327 E CB 0.480 30.238 29.700 0.098 0.000 0.990 327 E HN 0.279 nan 8.360 nan 0.000 0.493 328 V N 0.129 120.133 119.914 0.150 0.000 2.785 328 V HA 0.117 4.237 4.120 -0.000 0.000 0.226 328 V C 0.720 176.857 176.094 0.072 0.000 1.127 328 V CA 0.321 62.578 62.300 -0.070 0.000 1.193 328 V CB -0.505 31.144 31.823 -0.290 0.000 0.926 328 V HN 0.090 nan 8.190 nan 0.000 0.507 329 F N 1.853 122.004 119.950 0.336 0.000 2.563 329 F HA 0.286 4.813 4.527 -0.000 0.000 0.363 329 F C 1.338 177.312 175.800 0.289 0.000 1.123 329 F CA 0.202 58.460 58.000 0.430 0.000 1.307 329 F CB -0.337 38.802 39.000 0.231 0.000 1.115 329 F HN 0.218 nan 8.300 nan 0.000 0.592 330 N N -1.019 117.980 118.700 0.499 0.000 2.980 330 N HA -0.183 4.557 4.740 -0.000 0.000 0.213 330 N C -0.118 175.575 175.510 0.305 0.000 0.892 330 N CA 0.771 54.018 53.050 0.329 0.000 1.025 330 N CB -1.072 37.555 38.487 0.233 0.000 1.030 330 N HN 0.788 nan 8.380 nan 0.000 0.585 331 A N 0.880 123.905 122.820 0.342 0.000 2.488 331 A HA 0.317 4.636 4.320 -0.000 0.000 0.249 331 A C 1.683 179.439 177.584 0.287 0.000 1.083 331 A CA 1.231 53.387 52.037 0.199 0.000 0.768 331 A CB 0.369 19.340 19.000 -0.048 0.000 1.017 331 A HN 0.312 nan 8.150 nan 0.000 0.496 332 T N 1.800 116.465 114.554 0.185 0.000 2.624 332 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 332 T C 0.876 175.713 174.700 0.230 0.000 1.041 332 T CA 2.162 64.371 62.100 0.182 0.000 1.159 332 T CB -0.523 68.413 68.868 0.114 0.000 0.863 332 T HN 0.823 nan 8.240 nan 0.000 0.434 333 K N -0.451 120.062 120.400 0.189 0.000 2.166 333 K HA 0.660 4.980 4.320 -0.000 0.000 0.245 333 K C -1.236 175.525 176.600 0.269 0.000 0.967 333 K CA -0.791 55.625 56.287 0.216 0.000 0.863 333 K CB 0.786 33.347 32.500 0.102 0.000 1.107 333 K HN 0.189 nan 8.250 nan 0.000 0.436 334 F N 0.634 120.663 119.950 0.132 0.000 2.599 334 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 334 F C -2.293 173.654 175.800 0.245 0.000 1.076 334 F CA -1.935 56.150 58.000 0.142 0.000 0.937 334 F CB 2.340 41.385 39.000 0.075 0.000 1.282 334 F HN 0.550 nan 8.300 nan 0.000 0.460 335 P HA 0.305 nan 4.420 nan 0.000 0.280 335 P C -0.906 176.684 177.300 0.483 0.000 1.272 335 P CA -0.471 62.807 63.100 0.297 0.000 0.819 335 P CB 1.209 33.008 31.700 0.164 0.000 1.122 336 S N -0.192 115.748 115.700 0.399 0.000 2.568 336 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 336 S C 1.885 176.727 174.600 0.403 0.000 1.338 336 S CA -0.679 57.830 58.200 0.514 0.000 1.045 336 S CB 0.166 63.659 63.200 0.488 0.000 0.873 336 S HN 0.291 nan 8.310 nan 0.000 0.516 337 V N 2.254 122.436 119.914 0.447 0.000 2.252 337 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 337 V C 1.928 178.200 176.094 0.297 0.000 1.056 337 V CA 2.321 64.741 62.300 0.200 0.000 1.022 337 V CB -1.614 30.265 31.823 0.094 0.000 0.641 337 V HN 1.036 nan 8.190 nan 0.000 0.445 338 Y N 1.734 122.198 120.300 0.274 0.000 2.403 338 Y HA 0.220 4.770 4.550 -0.000 0.000 0.291 338 Y C 1.794 177.827 175.900 0.222 0.000 1.143 338 Y CA 1.046 59.302 58.100 0.260 0.000 1.257 338 Y CB -0.409 38.162 38.460 0.185 0.000 0.984 338 Y HN 0.160 nan 8.280 nan 0.000 0.550 339 A N 1.489 123.928 122.820 -0.635 0.000 2.701 339 A HA 0.223 4.543 4.320 -0.000 0.000 0.297 339 A C 0.061 177.492 177.584 -0.254 0.000 1.197 339 A CA -0.642 50.986 52.037 -0.682 0.000 0.963 339 A CB -1.157 17.261 19.000 -0.970 0.000 1.175 339 A HN 0.526 nan 8.150 nan 0.000 0.531 340 W N 1.116 122.376 121.300 -0.066 0.000 2.345 340 W HA 0.222 4.882 4.660 -0.000 0.000 0.346 340 W C -0.647 175.893 176.519 0.035 0.000 1.243 340 W CA 0.226 57.606 57.345 0.058 0.000 1.327 340 W CB 0.144 29.663 29.460 0.099 0.000 1.187 340 W HN 0.390 nan 8.180 nan 0.000 0.588 341 E N 1.934 122.275 120.200 0.235 0.000 2.212 341 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 341 E C -0.861 175.888 176.600 0.248 0.000 0.956 341 E CA -1.252 55.188 56.400 0.066 0.000 0.825 341 E CB 2.510 32.208 29.700 -0.004 0.000 1.167 341 E HN 0.457 nan 8.360 nan 0.000 0.400 342 R N 1.332 121.922 120.500 0.148 0.000 2.480 342 R HA 0.275 4.615 4.340 -0.000 0.000 0.306 342 R C -0.812 175.567 176.300 0.132 0.000 0.958 342 R CA -0.633 55.601 56.100 0.223 0.000 0.861 342 R CB 1.410 31.870 30.300 0.267 0.000 1.171 342 R HN 0.310 nan 8.270 nan 0.000 0.445 343 K N 4.073 124.552 120.400 0.132 0.000 2.235 343 K HA 0.201 4.520 4.320 -0.000 0.000 0.266 343 K C -0.978 175.711 176.600 0.149 0.000 0.980 343 K CA -0.573 55.773 56.287 0.099 0.000 0.849 343 K CB 1.411 33.938 32.500 0.044 0.000 1.098 343 K HN 0.557 nan 8.250 nan 0.000 0.445 344 K N 5.126 125.597 120.400 0.117 0.000 2.249 344 K HA 0.257 4.576 4.320 -0.000 0.000 0.280 344 K C -0.626 175.927 176.600 -0.079 0.000 1.033 344 K CA -0.278 56.011 56.287 0.003 0.000 0.946 344 K CB 0.570 33.104 32.500 0.056 0.000 1.005 344 K HN 0.554 nan 8.250 nan 0.000 0.469 345 I N 4.134 124.588 120.570 -0.193 0.000 2.493 345 I HA 0.111 4.281 4.170 -0.000 0.000 0.279 345 I C -0.562 175.474 176.117 -0.134 0.000 1.045 345 I CA -0.515 60.721 61.300 -0.107 0.000 1.106 345 I CB 1.621 39.616 38.000 -0.009 0.000 1.216 345 I HN 0.616 nan 8.210 nan 0.000 0.459 346 S N 3.990 119.633 115.700 -0.096 0.000 2.671 346 S HA 0.527 4.997 4.470 -0.000 0.000 0.299 346 S C -0.179 174.391 174.600 -0.049 0.000 1.116 346 S CA -0.885 57.273 58.200 -0.069 0.000 0.912 346 S CB 1.818 64.981 63.200 -0.062 0.000 1.130 346 S HN 0.629 nan 8.310 nan 0.000 0.501 347 N N -0.429 118.251 118.700 -0.033 0.000 2.642 347 N HA -0.162 4.578 4.740 -0.000 0.000 0.269 347 N C -0.611 174.872 175.510 -0.046 0.000 1.073 347 N CA 1.045 54.077 53.050 -0.030 0.000 0.748 347 N CB -1.731 36.742 38.487 -0.023 0.000 0.894 347 N HN 0.967 nan 8.380 nan 0.000 0.548 348 C N -0.449 118.818 119.300 -0.056 0.000 3.284 348 C HA 0.610 5.069 4.460 -0.000 0.000 0.338 348 C C -0.997 173.934 174.990 -0.098 0.000 1.237 348 C CA -0.530 58.433 59.018 -0.092 0.000 1.276 348 C CB 1.984 29.645 27.740 -0.133 0.000 1.601 348 C HN 0.226 nan 8.230 nan 0.000 0.494 349 V N 3.881 123.721 119.914 -0.122 0.000 2.448 349 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 349 V C 0.471 176.427 176.094 -0.230 0.000 1.025 349 V CA 0.276 62.499 62.300 -0.128 0.000 0.859 349 V CB 1.415 33.195 31.823 -0.071 0.000 0.988 349 V HN 1.293 nan 8.190 nan 0.000 0.431 350 A N 3.234 125.861 122.820 -0.321 0.000 2.343 350 A HA 0.614 4.934 4.320 -0.000 0.000 0.316 350 A C 0.702 178.062 177.584 -0.373 0.000 1.104 350 A CA -0.461 51.272 52.037 -0.507 0.000 0.768 350 A CB 1.028 19.453 19.000 -0.959 0.000 1.213 350 A HN 0.855 nan 8.150 nan 0.000 0.456 351 D N 0.967 121.258 120.400 -0.181 0.000 2.234 351 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 351 D C 0.345 176.781 176.300 0.227 0.000 0.962 351 D CA 1.186 55.209 54.000 0.038 0.000 0.855 351 D CB -0.346 40.487 40.800 0.055 0.000 0.951 351 D HN 0.650 nan 8.370 nan 0.000 0.500 352 Y N -0.028 120.372 120.300 0.168 0.000 3.694 352 Y HA -0.345 4.205 4.550 -0.000 0.000 0.400 352 Y C 2.176 178.116 175.900 0.067 0.000 1.200 352 Y CA 1.049 59.226 58.100 0.128 0.000 2.245 352 Y CB -2.074 36.412 38.460 0.043 0.000 0.883 352 Y HN 0.023 nan 8.280 nan 0.000 0.478 353 S N 0.106 116.005 115.700 0.331 0.000 2.440 353 S HA -0.180 4.290 4.470 -0.000 0.000 0.240 353 S C 1.834 176.547 174.600 0.189 0.000 1.014 353 S CA 1.293 59.685 58.200 0.320 0.000 0.980 353 S CB -0.474 62.859 63.200 0.222 0.000 0.775 353 S HN 0.429 nan 8.310 nan 0.000 0.499 354 V N 1.268 121.258 119.914 0.128 0.000 2.867 354 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 354 V C 1.669 177.786 176.094 0.039 0.000 1.099 354 V CA 1.330 63.671 62.300 0.068 0.000 1.122 354 V CB -0.850 31.007 31.823 0.056 0.000 0.708 354 V HN 0.503 nan 8.190 nan 0.000 0.490 355 L N -3.198 118.044 121.223 0.032 0.000 2.547 355 L HA 0.155 4.495 4.340 -0.000 0.000 0.218 355 L C 2.290 179.271 176.870 0.184 0.000 1.048 355 L CA 0.421 55.265 54.840 0.008 0.000 0.859 355 L CB -0.491 41.452 42.059 -0.193 0.000 1.128 355 L HN 0.167 nan 8.230 nan 0.000 0.483 356 Y N 1.313 121.695 120.300 0.138 0.000 2.097 356 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 356 Y C 1.222 177.133 175.900 0.018 0.000 1.152 356 Y CA 0.800 58.892 58.100 -0.013 0.000 1.136 356 Y CB -0.092 38.358 38.460 -0.017 0.000 0.975 356 Y HN 0.217 nan 8.280 nan 0.000 0.498 357 N N 0.952 119.791 118.700 0.231 0.000 3.254 357 N HA 0.045 4.785 4.740 -0.000 0.000 0.308 357 N C -0.999 174.595 175.510 0.139 0.000 1.281 357 N CA 0.303 53.438 53.050 0.142 0.000 1.212 357 N CB 0.799 39.348 38.487 0.103 0.000 1.478 357 N HN -0.040 nan 8.380 nan 0.000 0.548 358 S N -0.823 114.989 115.700 0.187 0.000 2.652 358 S HA 0.233 4.703 4.470 -0.000 0.000 0.273 358 S C 0.425 175.182 174.600 0.262 0.000 1.172 358 S CA -0.610 57.735 58.200 0.241 0.000 1.009 358 S CB 0.632 64.088 63.200 0.427 0.000 1.094 358 S HN 0.285 nan 8.310 nan 0.000 0.471 359 T N 3.942 118.606 114.554 0.182 0.000 3.086 359 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 359 T C 1.175 176.001 174.700 0.210 0.000 1.074 359 T CA -0.119 62.086 62.100 0.175 0.000 0.988 359 T CB -0.240 68.693 68.868 0.108 0.000 0.988 359 T HN 0.561 nan 8.240 nan 0.000 0.530 360 F N 1.914 121.833 119.950 -0.051 0.000 2.269 360 F HA 0.268 4.795 4.527 -0.000 0.000 0.301 360 F C 0.206 175.833 175.800 -0.288 0.000 1.082 360 F CA -0.940 56.910 58.000 -0.249 0.000 1.360 360 F CB -0.487 38.219 39.000 -0.490 0.000 1.041 360 F HN 0.117 nan 8.300 nan 0.000 0.512 361 F N 0.191 120.209 119.950 0.114 0.000 2.421 361 F HA 0.149 4.676 4.527 -0.000 0.000 0.358 361 F C 1.678 177.568 175.800 0.151 0.000 1.115 361 F CA 0.059 58.118 58.000 0.099 0.000 1.160 361 F CB 0.975 40.062 39.000 0.145 0.000 1.123 361 F HN -0.151 nan 8.300 nan 0.000 0.508 362 S N 0.812 116.696 115.700 0.307 0.000 2.461 362 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 362 S C 0.645 175.379 174.600 0.223 0.000 1.005 362 S CA 0.447 58.795 58.200 0.246 0.000 0.942 362 S CB -0.115 63.255 63.200 0.283 0.000 0.776 362 S HN 0.537 nan 8.310 nan 0.000 0.514 363 T N 1.681 116.396 114.554 0.268 0.000 2.921 363 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 363 T C -1.999 172.841 174.700 0.233 0.000 1.013 363 T CA -0.373 61.845 62.100 0.198 0.000 0.990 363 T CB 1.393 70.328 68.868 0.112 0.000 1.023 363 T HN 0.206 nan 8.240 nan 0.000 0.447 364 F N 3.576 123.556 119.950 0.051 0.000 2.971 364 F HA 0.427 4.954 4.527 -0.000 0.000 0.373 364 F C -0.544 175.228 175.800 -0.045 0.000 1.288 364 F CA -0.890 57.097 58.000 -0.022 0.000 1.204 364 F CB 0.532 39.505 39.000 -0.045 0.000 1.852 364 F HN 0.285 nan 8.300 nan 0.000 0.624 365 K N 3.188 123.697 120.400 0.181 0.000 2.213 365 K HA 0.611 4.931 4.320 -0.000 0.000 0.270 365 K C -1.067 175.491 176.600 -0.069 0.000 1.002 365 K CA -0.479 55.801 56.287 -0.011 0.000 0.868 365 K CB 1.412 33.853 32.500 -0.098 0.000 1.093 365 K HN 0.342 nan 8.250 nan 0.000 0.454 366 c N 2.971 121.484 118.600 -0.145 0.000 2.322 366 c HA 0.357 4.926 4.570 -0.000 0.000 0.324 366 c C -0.370 173.573 174.090 -0.245 0.000 1.284 366 c CA -0.916 55.390 56.329 -0.039 0.000 1.606 366 c CB -0.526 42.056 42.510 0.120 0.000 2.251 366 c HN 0.792 nan 8.230 nan 0.000 0.502 367 Y N 1.579 121.959 120.300 0.134 0.000 2.813 367 Y HA 0.488 5.038 4.550 -0.000 0.000 0.378 367 Y C 1.120 177.092 175.900 0.120 0.000 1.023 367 Y CA -0.045 58.118 58.100 0.105 0.000 1.567 367 Y CB 0.144 38.658 38.460 0.090 0.000 1.492 367 Y HN 0.912 nan 8.280 nan 0.000 0.533 368 G N -1.164 107.750 108.800 0.190 0.000 3.128 368 G HA2 0.429 4.389 3.960 -0.000 0.000 0.158 368 G HA3 0.429 4.389 3.960 -0.000 0.000 0.158 368 G C 0.053 174.986 174.900 0.056 0.000 1.289 368 G CA 0.593 45.781 45.100 0.147 0.000 0.829 368 G HN 0.140 nan 8.290 nan 0.000 0.618 369 V N -3.176 116.754 119.914 0.027 0.000 5.398 369 V HA 0.802 4.922 4.120 -0.000 0.000 0.320 369 V C -0.051 176.038 176.094 -0.008 0.000 1.728 369 V CA 0.440 62.733 62.300 -0.013 0.000 0.788 369 V CB 0.933 32.728 31.823 -0.046 0.000 1.268 369 V HN 1.054 nan 8.190 nan 0.000 0.434 370 S N -0.059 115.629 115.700 -0.019 0.000 3.459 370 S HA 0.722 5.192 4.470 -0.000 0.000 0.117 370 S C -0.599 174.040 174.600 0.064 0.000 0.859 370 S CA 0.774 59.007 58.200 0.054 0.000 0.826 370 S CB -0.508 62.727 63.200 0.057 0.000 1.338 370 S HN 1.962 nan 8.310 nan 0.000 0.668 371 A N 0.720 123.533 122.820 -0.011 0.000 2.973 371 A HA 0.993 5.313 4.320 -0.000 0.000 0.267 371 A C -0.326 177.215 177.584 -0.072 0.000 1.210 371 A CA -0.614 51.406 52.037 -0.028 0.000 0.749 371 A CB 1.407 20.372 19.000 -0.059 0.000 1.373 371 A HN 0.460 nan 8.150 nan 0.000 0.585 372 T N -0.502 114.022 114.554 -0.050 0.000 2.956 372 T HA 0.520 4.870 4.350 -0.000 0.000 0.312 372 T C -0.175 174.534 174.700 0.015 0.000 1.151 372 T CA 0.160 62.259 62.100 -0.003 0.000 1.024 372 T CB 1.315 70.251 68.868 0.114 0.000 1.140 372 T HN 0.846 nan 8.240 nan 0.000 0.473 373 K N 2.206 122.642 120.400 0.060 0.000 2.588 373 K HA 0.361 4.680 4.320 -0.000 0.000 0.216 373 K C -0.314 176.344 176.600 0.097 0.000 1.382 373 K CA -0.290 56.032 56.287 0.060 0.000 1.008 373 K CB 0.166 32.680 32.500 0.024 0.000 1.138 373 K HN 0.358 nan 8.250 nan 0.000 0.619 374 L N 2.471 123.794 121.223 0.167 0.000 3.746 374 L HA -0.224 4.116 4.340 -0.000 0.000 0.542 374 L C -0.652 176.265 176.870 0.079 0.000 1.268 374 L CA 0.691 55.605 54.840 0.122 0.000 0.818 374 L CB -2.002 40.099 42.059 0.071 0.000 1.472 374 L HN 0.602 nan 8.230 nan 0.000 0.843 383 Y N 2.246 122.538 120.300 -0.014 0.000 2.373 383 Y HA 0.787 5.337 4.550 -0.000 0.000 0.336 383 Y C 0.306 176.182 175.900 -0.040 0.000 0.979 383 Y CA -0.585 57.499 58.100 -0.025 0.000 1.080 383 Y CB 2.375 40.785 38.460 -0.082 0.000 1.190 383 Y HN 0.828 nan 8.280 nan 0.000 0.446 384 A N 3.349 126.253 122.820 0.139 0.000 2.258 384 A HA 0.555 4.875 4.320 -0.000 0.000 0.316 384 A C -1.123 176.497 177.584 0.061 0.000 1.279 384 A CA -0.750 51.304 52.037 0.029 0.000 0.876 384 A CB 0.289 19.259 19.000 -0.049 0.000 1.170 384 A HN 0.654 nan 8.150 nan 0.000 0.520 385 D N 1.952 122.383 120.400 0.051 0.000 2.233 385 D HA 0.493 5.133 4.640 -0.000 0.000 0.240 385 D C -0.303 175.951 176.300 -0.077 0.000 1.074 385 D CA 0.222 54.291 54.000 0.115 0.000 0.838 385 D CB 1.831 42.722 40.800 0.151 0.000 1.124 385 D HN 0.324 nan 8.370 nan 0.000 0.475 386 S N 1.190 116.889 115.700 -0.001 0.000 2.578 386 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 386 S C -0.532 174.125 174.600 0.094 0.000 1.091 386 S CA -0.690 57.466 58.200 -0.072 0.000 1.032 386 S CB 0.985 64.083 63.200 -0.171 0.000 1.064 386 S HN 0.456 nan 8.310 nan 0.000 0.508 387 F N -1.702 118.382 119.950 0.224 0.000 2.866 387 F HA 0.473 5.000 4.527 -0.000 0.000 0.327 387 F C -1.847 173.968 175.800 0.026 0.000 1.139 387 F CA -1.315 56.794 58.000 0.182 0.000 0.920 387 F CB 0.078 39.133 39.000 0.091 0.000 1.288 387 F HN 0.274 nan 8.300 nan 0.000 0.449 388 V N 3.003 123.085 119.914 0.280 0.000 2.394 388 V HA 0.776 4.896 4.120 -0.000 0.000 0.282 388 V C -0.385 175.740 176.094 0.051 0.000 1.031 388 V CA -0.168 62.044 62.300 -0.147 0.000 0.881 388 V CB 1.442 32.792 31.823 -0.789 0.000 0.982 388 V HN 1.091 nan 8.190 nan 0.000 0.451 389 V N 3.046 122.912 119.914 -0.080 0.000 3.040 389 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 389 V C -0.351 175.576 176.094 -0.279 0.000 1.115 389 V CA -1.211 61.031 62.300 -0.097 0.000 0.998 389 V CB 1.961 33.844 31.823 0.101 0.000 1.042 389 V HN 0.823 nan 8.190 nan 0.000 0.433 390 K N 1.382 121.580 120.400 -0.338 0.000 2.202 390 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 390 K C 1.298 177.803 176.600 -0.158 0.000 1.010 390 K CA 0.546 56.740 56.287 -0.156 0.000 0.940 390 K CB 1.133 33.563 32.500 -0.117 0.000 0.983 390 K HN 1.158 nan 8.250 nan 0.000 0.475 391 G N 3.330 112.064 108.800 -0.110 0.000 2.808 391 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.225 391 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.225 391 G C 0.816 175.505 174.900 -0.351 0.000 1.210 391 G CA 1.353 46.225 45.100 -0.379 0.000 0.777 391 G HN 0.873 nan 8.290 nan 0.000 0.640 392 D N 0.694 120.934 120.400 -0.266 0.000 2.378 392 D HA -0.003 4.636 4.640 -0.000 0.000 0.222 392 D C 1.495 177.687 176.300 -0.181 0.000 0.980 392 D CA 0.711 54.577 54.000 -0.222 0.000 0.907 392 D CB -0.101 40.556 40.800 -0.239 0.000 0.899 392 D HN 0.242 nan 8.370 nan 0.000 0.527 393 D N -0.491 119.807 120.400 -0.170 0.000 2.333 393 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 393 D C 2.187 178.437 176.300 -0.083 0.000 0.984 393 D CA 0.050 53.986 54.000 -0.106 0.000 0.873 393 D CB 0.321 41.091 40.800 -0.050 0.000 0.935 393 D HN 0.016 nan 8.370 nan 0.000 0.521 394 V N 1.856 121.689 119.914 -0.136 0.000 2.469 394 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 394 V C 2.256 178.318 176.094 -0.053 0.000 1.064 394 V CA 1.891 64.127 62.300 -0.106 0.000 1.066 394 V CB -0.585 31.099 31.823 -0.232 0.000 0.667 394 V HN 0.301 nan 8.190 nan 0.000 0.461 395 R N 0.704 121.162 120.500 -0.071 0.000 2.285 395 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 395 R C 1.742 178.028 176.300 -0.023 0.000 1.068 395 R CA 1.087 57.165 56.100 -0.037 0.000 1.004 395 R CB -0.487 29.785 30.300 -0.048 0.000 0.873 395 R HN 0.528 nan 8.270 nan 0.000 0.467 396 Q N 0.571 120.353 119.800 -0.031 0.000 2.403 396 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 396 Q C -0.091 175.899 176.000 -0.017 0.000 0.932 396 Q CA 0.086 55.865 55.803 -0.040 0.000 0.945 396 Q CB 0.556 29.261 28.738 -0.055 0.000 1.045 396 Q HN 0.305 nan 8.270 nan 0.000 0.511 397 I N 1.471 122.061 120.570 0.033 0.000 2.234 397 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 397 I C -0.195 175.950 176.117 0.045 0.000 1.131 397 I CA -0.196 61.162 61.300 0.096 0.000 1.335 397 I CB -0.592 37.535 38.000 0.211 0.000 1.511 397 I HN -0.086 nan 8.210 nan 0.000 0.588 398 A N 6.499 129.274 122.820 -0.075 0.000 2.590 398 A HA 0.713 5.033 4.320 -0.000 0.000 0.294 398 A C -2.918 174.475 177.584 -0.318 0.000 1.046 398 A CA -0.902 50.987 52.037 -0.246 0.000 0.684 398 A CB 1.280 20.226 19.000 -0.089 0.000 1.279 398 A HN 0.146 nan 8.150 nan 0.000 0.415 399 P HA 0.340 nan 4.420 nan 0.000 0.267 399 P C 1.104 178.286 177.300 -0.197 0.000 1.195 399 P CA 1.994 64.904 63.100 -0.317 0.000 0.773 399 P CB 0.397 31.903 31.700 -0.324 0.000 0.837 400 G N 1.016 109.728 108.800 -0.147 0.000 2.514 400 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.265 400 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.265 400 G C -1.134 173.697 174.900 -0.116 0.000 1.150 400 G CA 0.229 45.266 45.100 -0.105 0.000 0.959 400 G HN 0.719 nan 8.290 nan 0.000 0.556 401 Q N -1.854 117.891 119.800 -0.092 0.000 3.195 401 Q HA -0.106 4.234 4.340 -0.000 0.000 0.038 401 Q C 1.021 176.960 176.000 -0.101 0.000 1.688 401 Q CA 1.439 57.187 55.803 -0.092 0.000 0.257 401 Q CB -1.755 26.924 28.738 -0.099 0.000 0.583 401 Q HN 1.288 nan 8.270 nan 0.000 0.322 402 T N 0.190 114.689 114.554 -0.093 0.000 2.781 402 T HA 0.352 4.702 4.350 -0.000 0.000 0.252 402 T C 0.768 175.390 174.700 -0.130 0.000 1.039 402 T CA 1.080 63.122 62.100 -0.096 0.000 1.147 402 T CB 0.141 68.963 68.868 -0.076 0.000 0.865 402 T HN 0.756 nan 8.240 nan 0.000 0.423 403 G N -1.265 107.449 108.800 -0.144 0.000 2.660 403 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 403 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 403 G C 0.039 174.809 174.900 -0.217 0.000 1.432 403 G CA -0.070 44.906 45.100 -0.208 0.000 0.807 403 G HN 0.101 nan 8.290 nan 0.000 0.485 404 V N -0.395 119.316 119.914 -0.339 0.000 0.524 404 V HA -0.312 3.808 4.120 -0.000 0.000 0.092 404 V C 2.214 178.257 176.094 -0.086 0.000 2.204 404 V CA 2.479 64.645 62.300 -0.224 0.000 3.556 404 V CB -1.549 30.227 31.823 -0.078 0.000 0.846 404 V HN 0.747 nan 8.190 nan 0.000 0.884 405 I N -0.052 120.469 120.570 -0.082 0.000 2.494 405 I HA 0.088 4.258 4.170 -0.000 0.000 0.250 405 I C 2.502 178.586 176.117 -0.054 0.000 1.112 405 I CA 2.028 63.308 61.300 -0.034 0.000 1.438 405 I CB -1.367 36.611 38.000 -0.037 0.000 1.111 405 I HN 0.522 nan 8.210 nan 0.000 0.431 406 A N 0.267 123.027 122.820 -0.101 0.000 2.067 406 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 406 A C 1.874 179.368 177.584 -0.149 0.000 1.156 406 A CA 1.405 53.364 52.037 -0.130 0.000 0.683 406 A CB -0.328 18.588 19.000 -0.140 0.000 0.808 406 A HN 0.294 nan 8.150 nan 0.000 0.455 407 D N -1.845 118.433 120.400 -0.202 0.000 2.197 407 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 407 D C 1.064 177.301 176.300 -0.106 0.000 0.963 407 D CA 1.143 54.971 54.000 -0.286 0.000 0.864 407 D CB -0.131 40.295 40.800 -0.624 0.000 1.009 407 D HN 0.662 nan 8.370 nan 0.000 0.479 408 Y N -0.539 119.765 120.300 0.006 0.000 2.481 408 Y HA 0.341 4.891 4.550 -0.000 0.000 0.247 408 Y C 1.762 177.719 175.900 0.095 0.000 1.151 408 Y CA -0.373 57.746 58.100 0.031 0.000 1.238 408 Y CB 0.687 39.148 38.460 0.002 0.000 1.179 408 Y HN -0.089 nan 8.280 nan 0.000 0.524 409 N N -0.892 117.940 118.700 0.219 0.000 2.782 409 N HA -0.003 4.737 4.740 -0.000 0.000 0.244 409 N C -1.091 174.563 175.510 0.240 0.000 1.029 409 N CA 0.356 53.554 53.050 0.247 0.000 0.999 409 N CB 0.918 39.523 38.487 0.196 0.000 1.634 409 N HN -0.004 nan 8.380 nan 0.000 0.478 410 Y N 1.723 121.956 120.300 -0.113 0.000 2.287 410 Y HA 0.326 4.875 4.550 -0.000 0.000 0.325 410 Y C -1.524 174.201 175.900 -0.291 0.000 1.139 410 Y CA -0.852 57.061 58.100 -0.312 0.000 1.167 410 Y CB 0.714 38.775 38.460 -0.666 0.000 1.158 410 Y HN -0.232 nan 8.280 nan 0.000 0.434 411 K N 5.374 125.387 120.400 -0.645 0.000 2.307 411 K HA 0.561 4.881 4.320 -0.000 0.000 0.263 411 K C -1.803 174.276 176.600 -0.867 0.000 0.973 411 K CA -0.482 55.463 56.287 -0.572 0.000 0.846 411 K CB 0.750 33.042 32.500 -0.347 0.000 1.100 411 K HN 0.584 nan 8.250 nan 0.000 0.438 412 L N 6.686 127.476 121.223 -0.722 0.000 2.371 412 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 412 L C -2.025 174.506 176.870 -0.565 0.000 1.124 412 L CA -2.135 52.248 54.840 -0.760 0.000 0.816 412 L CB 0.626 42.402 42.059 -0.471 0.000 1.129 412 L HN 0.681 nan 8.230 nan 0.000 0.448 413 P HA 0.081 nan 4.420 nan 0.000 0.271 413 P C -0.061 177.176 177.300 -0.105 0.000 1.216 413 P CA -0.306 62.592 63.100 -0.336 0.000 0.776 413 P CB 0.880 32.329 31.700 -0.419 0.000 0.881 414 D N 1.687 122.066 120.400 -0.036 0.000 2.149 414 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 414 D C 0.911 177.246 176.300 0.060 0.000 1.001 414 D CA 1.855 55.855 54.000 0.001 0.000 0.849 414 D CB -0.020 40.792 40.800 0.021 0.000 0.939 414 D HN 0.501 nan 8.370 nan 0.000 0.449 415 D N -1.646 118.883 120.400 0.214 0.000 2.818 415 D HA 0.069 4.709 4.640 -0.000 0.000 0.250 415 D C -0.297 176.117 176.300 0.190 0.000 1.496 415 D CA -0.463 53.607 54.000 0.117 0.000 1.192 415 D CB 0.122 40.886 40.800 -0.061 0.000 0.963 415 D HN -0.116 nan 8.370 nan 0.000 0.259 416 F N 1.383 121.350 119.950 0.027 0.000 1.934 416 F HA -0.079 4.448 4.527 -0.000 0.000 0.474 416 F C 0.351 176.197 175.800 0.078 0.000 0.816 416 F CA 0.743 58.786 58.000 0.072 0.000 0.999 416 F CB -0.780 38.272 39.000 0.087 0.000 0.776 416 F HN 0.071 nan 8.300 nan 0.000 0.504 417 M N 1.250 121.017 119.600 0.277 0.000 2.694 417 M HA 0.528 5.008 4.480 -0.000 0.000 0.276 417 M C 0.249 176.758 176.300 0.349 0.000 1.167 417 M CA -0.377 55.083 55.300 0.267 0.000 0.849 417 M CB 1.956 34.670 32.600 0.191 0.000 1.705 417 M HN 0.572 nan 8.290 nan 0.000 0.504 418 G N 0.563 109.565 108.800 0.337 0.000 3.356 418 G HA2 0.614 4.574 3.960 -0.000 0.000 0.178 418 G HA3 0.614 4.574 3.960 -0.000 0.000 0.178 418 G C -0.983 174.165 174.900 0.412 0.000 1.175 418 G CA -0.170 45.224 45.100 0.491 0.000 0.840 418 G HN 0.724 nan 8.290 nan 0.000 0.658 419 c N -0.443 118.353 118.600 0.326 0.000 2.365 419 c HA 0.750 5.319 4.570 -0.000 0.000 0.349 419 c C -0.069 174.065 174.090 0.074 0.000 1.191 419 c CA -0.417 56.033 56.329 0.202 0.000 2.114 419 c CB 1.071 43.670 42.510 0.148 0.000 2.367 419 c HN 0.298 nan 8.230 nan 0.000 0.530 420 V N 3.452 123.394 119.914 0.046 0.000 2.419 420 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 420 V C -0.712 175.319 176.094 -0.106 0.000 1.017 420 V CA -0.146 62.167 62.300 0.022 0.000 0.844 420 V CB 0.959 32.883 31.823 0.170 0.000 1.011 420 V HN 0.621 nan 8.190 nan 0.000 0.429 421 L N 4.134 125.245 121.223 -0.186 0.000 2.325 421 L HA 0.972 5.312 4.340 -0.000 0.000 0.278 421 L C 0.253 177.197 176.870 0.124 0.000 1.023 421 L CA -0.032 54.690 54.840 -0.197 0.000 0.811 421 L CB 1.868 43.616 42.059 -0.519 0.000 1.249 421 L HN 0.747 nan 8.230 nan 0.000 0.431 422 A N 2.085 125.098 122.820 0.321 0.000 2.594 422 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 422 A C -2.129 175.750 177.584 0.493 0.000 1.071 422 A CA -0.559 51.655 52.037 0.295 0.000 0.685 422 A CB 1.661 20.709 19.000 0.080 0.000 1.285 422 A HN 0.686 nan 8.150 nan 0.000 0.405 423 W N 1.519 122.828 121.300 0.014 0.000 3.296 423 W HA 0.454 5.114 4.660 -0.000 0.000 0.314 423 W C -1.125 175.093 176.519 -0.502 0.000 1.238 423 W CA -1.253 55.960 57.345 -0.221 0.000 1.193 423 W CB 0.802 29.887 29.460 -0.626 0.000 1.383 423 W HN 0.737 nan 8.180 nan 0.000 0.545 424 N N 2.152 120.531 118.700 -0.536 0.000 2.452 424 N HA 0.090 4.830 4.740 -0.000 0.000 0.266 424 N C -0.003 175.079 175.510 -0.713 0.000 1.175 424 N CA 0.762 53.130 53.050 -1.136 0.000 0.945 424 N CB 0.977 39.030 38.487 -0.723 0.000 1.063 424 N HN 0.457 nan 8.380 nan 0.000 0.472 425 T N 1.541 115.587 114.554 -0.847 0.000 3.438 425 T HA 0.215 4.565 4.350 -0.000 0.000 0.244 425 T C 1.243 175.660 174.700 -0.471 0.000 1.269 425 T CA -0.749 60.995 62.100 -0.594 0.000 1.371 425 T CB 0.516 68.920 68.868 -0.773 0.000 1.002 425 T HN 0.487 nan 8.240 nan 0.000 0.637 426 R N 2.707 122.992 120.500 -0.358 0.000 2.066 426 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 426 R C 1.608 177.823 176.300 -0.142 0.000 1.131 426 R CA 1.813 57.773 56.100 -0.233 0.000 0.955 426 R CB -0.235 29.977 30.300 -0.147 0.000 0.851 426 R HN 0.682 nan 8.270 nan 0.000 0.432 427 N N 0.037 118.676 118.700 -0.101 0.000 2.521 427 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 427 N C 1.138 176.629 175.510 -0.031 0.000 1.146 427 N CA 0.425 53.450 53.050 -0.042 0.000 0.893 427 N CB 0.352 38.832 38.487 -0.012 0.000 0.975 427 N HN 0.240 nan 8.380 nan 0.000 0.451 428 I N 0.733 121.259 120.570 -0.073 0.000 3.873 428 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 428 I C 0.770 176.859 176.117 -0.046 0.000 1.186 428 I CA 0.597 61.871 61.300 -0.044 0.000 1.362 428 I CB -0.018 37.956 38.000 -0.044 0.000 1.432 428 I HN -0.086 nan 8.210 nan 0.000 0.454 429 D N 1.154 121.470 120.400 -0.141 0.000 2.398 429 D HA 0.299 4.939 4.640 -0.000 0.000 0.210 429 D C 0.525 176.791 176.300 -0.057 0.000 1.094 429 D CA 0.308 54.247 54.000 -0.101 0.000 0.839 429 D CB 1.622 42.197 40.800 -0.375 0.000 0.963 429 D HN 0.112 nan 8.370 nan 0.000 0.506 430 A N 0.781 123.559 122.820 -0.070 0.000 2.355 430 A HA 0.617 4.937 4.320 -0.000 0.000 0.317 430 A C -0.035 177.565 177.584 0.025 0.000 1.094 430 A CA -0.527 51.517 52.037 0.011 0.000 0.764 430 A CB 1.360 20.358 19.000 -0.003 0.000 1.230 430 A HN -0.002 nan 8.150 nan 0.000 0.448 431 T N -1.094 113.481 114.554 0.034 0.000 2.841 431 T HA 0.466 4.815 4.350 -0.000 0.000 0.283 431 T C 0.974 175.713 174.700 0.065 0.000 1.000 431 T CA 0.133 62.257 62.100 0.039 0.000 0.977 431 T CB 1.420 70.309 68.868 0.035 0.000 0.979 431 T HN 1.365 nan 8.240 nan 0.000 0.446 432 S N 1.196 116.950 115.700 0.090 0.000 2.528 432 S HA -0.121 4.348 4.470 -0.000 0.000 0.244 432 S C 1.625 176.338 174.600 0.189 0.000 0.982 432 S CA 1.371 59.655 58.200 0.140 0.000 0.953 432 S CB -0.720 62.539 63.200 0.099 0.000 0.754 432 S HN 0.847 nan 8.310 nan 0.000 0.529 433 T N 0.291 114.926 114.554 0.135 0.000 3.015 433 T HA 0.484 4.834 4.350 -0.000 0.000 0.250 433 T C 0.611 175.375 174.700 0.106 0.000 1.057 433 T CA 0.830 63.021 62.100 0.151 0.000 1.066 433 T CB -0.288 68.637 68.868 0.094 0.000 0.959 433 T HN 1.181 nan 8.240 nan 0.000 0.488 434 G N 1.732 110.452 108.800 -0.133 0.000 3.393 434 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.676 434 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.676 434 G C -0.994 173.809 174.900 -0.162 0.000 1.224 434 G CA -0.712 44.010 45.100 -0.630 0.000 1.109 434 G HN 0.485 nan 8.290 nan 0.000 0.519 435 N N 0.959 119.553 118.700 -0.177 0.000 2.444 435 N HA 0.662 5.402 4.740 -0.000 0.000 0.262 435 N C 0.143 175.697 175.510 0.072 0.000 0.974 435 N CA -0.817 52.275 53.050 0.070 0.000 0.933 435 N CB 0.633 39.205 38.487 0.141 0.000 1.137 435 N HN 0.436 nan 8.380 nan 0.000 0.498 436 Y N 1.751 122.067 120.300 0.026 0.000 2.584 436 Y HA 0.318 4.868 4.550 -0.000 0.000 0.254 436 Y C 1.093 177.035 175.900 0.070 0.000 1.177 436 Y CA -0.469 57.655 58.100 0.040 0.000 1.216 436 Y CB 0.207 38.661 38.460 -0.010 0.000 1.172 436 Y HN 0.576 nan 8.280 nan 0.000 0.529 437 N N -0.058 118.744 118.700 0.170 0.000 2.223 437 N HA -0.169 4.570 4.740 -0.000 0.000 0.185 437 N C -0.256 175.248 175.510 -0.011 0.000 1.016 437 N CA 0.999 54.051 53.050 0.004 0.000 0.863 437 N CB -0.385 38.005 38.487 -0.162 0.000 0.983 437 N HN 0.274 nan 8.380 nan 0.000 0.429 438 Y N 1.618 122.092 120.300 0.290 0.000 2.402 438 Y HA 0.108 4.658 4.550 -0.000 0.000 0.333 438 Y C 0.938 177.069 175.900 0.386 0.000 1.076 438 Y CA -0.045 58.299 58.100 0.406 0.000 1.299 438 Y CB 0.625 39.452 38.460 0.613 0.000 1.197 438 Y HN -0.251 nan 8.280 nan 0.000 0.517 439 K N 3.917 124.616 120.400 0.499 0.000 2.258 439 K HA 0.570 4.889 4.320 -0.000 0.000 0.236 439 K C -1.268 175.563 176.600 0.384 0.000 1.008 439 K CA -1.041 55.412 56.287 0.277 0.000 0.869 439 K CB 2.403 34.996 32.500 0.155 0.000 1.171 439 K HN 0.725 nan 8.250 nan 0.000 0.447 440 Y N -2.553 117.736 120.300 -0.018 0.000 2.624 440 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 440 Y C -0.939 174.936 175.900 -0.042 0.000 1.155 440 Y CA -1.330 56.783 58.100 0.022 0.000 1.046 440 Y CB 1.320 39.693 38.460 -0.145 0.000 1.316 440 Y HN 0.490 nan 8.280 nan 0.000 0.457 441 R N 2.608 123.202 120.500 0.157 0.000 2.202 441 R HA 0.243 4.583 4.340 -0.000 0.000 0.334 441 R C -0.780 175.662 176.300 0.238 0.000 1.036 441 R CA -0.512 55.614 56.100 0.044 0.000 0.878 441 R CB 0.337 30.674 30.300 0.061 0.000 1.067 441 R HN 1.015 nan 8.270 nan 0.000 0.457 442 Y N 3.667 123.931 120.300 -0.059 0.000 2.467 442 Y HA 0.406 4.956 4.550 -0.000 0.000 0.250 442 Y C -0.928 174.905 175.900 -0.111 0.000 1.155 442 Y CA -0.601 57.542 58.100 0.071 0.000 1.249 442 Y CB 0.676 39.173 38.460 0.062 0.000 1.146 442 Y HN 0.265 nan 8.280 nan 0.000 0.524 443 L N 2.440 123.159 121.223 -0.840 0.000 2.516 443 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 443 L C -0.916 175.139 176.870 -1.358 0.000 0.957 443 L CA -0.882 53.151 54.840 -1.345 0.000 0.860 443 L CB 2.482 43.483 42.059 -1.763 0.000 1.265 443 L HN 0.156 nan 8.230 nan 0.000 0.403 444 R N 0.840 120.365 120.500 -1.625 0.000 2.626 444 R HA 0.378 4.718 4.340 -0.000 0.000 0.274 444 R C -0.875 175.160 176.300 -0.441 0.000 1.031 444 R CA -0.735 54.813 56.100 -0.920 0.000 0.898 444 R CB 1.355 31.158 30.300 -0.829 0.000 1.222 444 R HN 0.559 nan 8.270 nan 0.000 0.455 445 H N 2.247 121.347 119.070 0.049 0.000 3.319 445 H HA 0.267 4.823 4.556 -0.000 0.000 0.213 445 H C 0.031 175.401 175.328 0.069 0.000 1.782 445 H CA 1.199 57.320 56.048 0.122 0.000 1.339 445 H CB 0.129 29.941 29.762 0.084 0.000 1.651 445 H HN 0.828 nan 8.280 nan 0.000 0.622 446 G N 0.976 109.881 108.800 0.175 0.000 2.528 446 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.681 446 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.681 446 G C -0.790 174.236 174.900 0.210 0.000 1.340 446 G CA -1.145 44.059 45.100 0.175 0.000 0.855 446 G HN 0.223 nan 8.290 nan 0.000 0.649 447 K N 0.440 120.948 120.400 0.181 0.000 2.414 447 K HA 0.357 4.677 4.320 -0.000 0.000 0.272 447 K C 0.949 177.609 176.600 0.100 0.000 0.993 447 K CA -0.177 56.197 56.287 0.144 0.000 0.964 447 K CB 0.679 33.203 32.500 0.040 0.000 0.925 447 K HN 0.416 nan 8.250 nan 0.000 0.487 448 L N 3.034 124.309 121.223 0.087 0.000 2.439 448 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 448 L C 0.887 177.748 176.870 -0.015 0.000 1.179 448 L CA -0.184 54.686 54.840 0.051 0.000 0.828 448 L CB 0.389 42.482 42.059 0.058 0.000 1.106 448 L HN 0.502 nan 8.230 nan 0.000 0.467 449 R N 2.036 122.525 120.500 -0.019 0.000 2.649 449 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 449 R C -2.276 173.944 176.300 -0.132 0.000 1.105 449 R CA -1.620 54.440 56.100 -0.067 0.000 1.193 449 R CB -0.343 29.932 30.300 -0.041 0.000 1.120 449 R HN 0.344 nan 8.270 nan 0.000 0.561 450 P HA -0.080 nan 4.420 nan 0.000 0.265 450 P C -0.427 176.726 177.300 -0.245 0.000 1.187 450 P CA 0.619 63.476 63.100 -0.404 0.000 0.766 450 P CB 0.095 31.509 31.700 -0.477 0.000 0.820 451 F N -2.267 117.515 119.950 -0.280 0.000 2.945 451 F HA -0.295 4.232 4.527 -0.000 0.000 0.334 451 F C 1.167 177.066 175.800 0.166 0.000 0.683 451 F CA 0.457 58.368 58.000 -0.148 0.000 1.044 451 F CB -1.254 37.680 39.000 -0.109 0.000 1.478 451 F HN 0.378 nan 8.300 nan 0.000 0.324 452 E N 1.094 121.436 120.200 0.237 0.000 2.442 452 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 452 E C 0.431 177.287 176.600 0.427 0.000 1.148 452 E CA -0.110 56.439 56.400 0.249 0.000 0.976 452 E CB 0.587 30.367 29.700 0.133 0.000 0.967 452 E HN 0.251 nan 8.360 nan 0.000 0.454 453 R N 2.092 122.754 120.500 0.269 0.000 2.512 453 R HA 0.141 4.481 4.340 -0.000 0.000 0.291 453 R C -1.874 174.485 176.300 0.097 0.000 1.097 453 R CA -0.584 55.634 56.100 0.197 0.000 0.940 453 R CB 1.023 31.212 30.300 -0.185 0.000 1.198 453 R HN 0.426 nan 8.270 nan 0.000 0.429 454 D N 4.582 125.078 120.400 0.160 0.000 2.233 454 D HA 0.250 4.890 4.640 -0.000 0.000 0.240 454 D C 0.282 176.694 176.300 0.187 0.000 1.074 454 D CA -0.467 53.623 54.000 0.149 0.000 0.838 454 D CB 1.434 42.334 40.800 0.167 0.000 1.124 454 D HN 0.461 nan 8.370 nan 0.000 0.475 455 I N 1.630 122.287 120.570 0.144 0.000 4.327 455 I HA 0.005 4.174 4.170 -0.000 0.000 0.331 455 I C 0.515 176.760 176.117 0.214 0.000 1.348 455 I CA 0.147 61.548 61.300 0.167 0.000 1.152 455 I CB -0.410 37.603 38.000 0.022 0.000 1.151 455 I HN 0.308 nan 8.210 nan 0.000 0.410 456 S N 1.288 117.082 115.700 0.157 0.000 2.562 456 S HA 0.158 4.628 4.470 -0.000 0.000 0.281 456 S C 0.286 174.964 174.600 0.130 0.000 1.333 456 S CA -0.292 57.983 58.200 0.126 0.000 1.052 456 S CB 1.006 64.265 63.200 0.099 0.000 0.884 456 S HN 0.299 nan 8.310 nan 0.000 0.506 457 N N 2.151 120.935 118.700 0.139 0.000 3.012 457 N HA 0.368 5.108 4.740 -0.000 0.000 0.270 457 N C -1.539 174.147 175.510 0.293 0.000 1.469 457 N CA -0.400 52.761 53.050 0.185 0.000 0.928 457 N CB 0.502 39.067 38.487 0.130 0.000 1.219 457 N HN 0.501 nan 8.380 nan 0.000 0.492 458 V N 2.895 122.929 119.914 0.199 0.000 2.459 458 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 458 V C -1.972 174.129 176.094 0.012 0.000 1.029 458 V CA -1.873 60.500 62.300 0.122 0.000 0.874 458 V CB 1.657 33.522 31.823 0.071 0.000 0.985 458 V HN 0.425 nan 8.190 nan 0.000 0.438 459 P HA 0.116 nan 4.420 nan 0.000 0.265 459 P C -0.902 176.315 177.300 -0.138 0.000 1.193 459 P CA 0.105 62.954 63.100 -0.418 0.000 0.765 459 P CB 0.207 31.452 31.700 -0.759 0.000 0.823 460 F N 2.590 122.411 119.950 -0.214 0.000 2.421 460 F HA 0.528 5.055 4.527 -0.000 0.000 0.337 460 F C 0.033 175.787 175.800 -0.077 0.000 1.105 460 F CA -0.208 57.710 58.000 -0.136 0.000 1.049 460 F CB 1.226 40.095 39.000 -0.220 0.000 1.139 460 F HN 0.180 nan 8.300 nan 0.000 0.479 461 S N 6.947 122.215 115.700 -0.720 0.000 2.532 461 S HA 0.456 4.926 4.470 -0.000 0.000 0.299 461 S C -1.999 172.116 174.600 -0.807 0.000 1.105 461 S CA -1.723 56.160 58.200 -0.529 0.000 1.018 461 S CB 1.680 64.719 63.200 -0.268 0.000 1.021 461 S HN 0.529 nan 8.310 nan 0.000 0.483 462 P HA 0.040 nan 4.420 nan 0.000 0.228 462 P C -0.450 176.837 177.300 -0.021 0.000 1.151 462 P CA 0.834 63.848 63.100 -0.143 0.000 0.770 462 P CB -0.260 31.514 31.700 0.122 0.000 0.786 463 D N -1.057 119.296 120.400 -0.078 0.000 2.375 463 D HA 0.288 4.928 4.640 -0.000 0.000 0.259 463 D C 0.879 177.098 176.300 -0.134 0.000 1.235 463 D CA -0.515 53.442 54.000 -0.071 0.000 0.924 463 D CB 1.108 41.879 40.800 -0.049 0.000 1.143 463 D HN 0.021 nan 8.370 nan 0.000 0.529 464 G N 3.527 112.201 108.800 -0.210 0.000 2.702 464 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.342 464 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.342 464 G C -0.008 174.765 174.900 -0.211 0.000 1.258 464 G CA 0.788 45.731 45.100 -0.261 0.000 0.990 464 G HN 0.818 nan 8.290 nan 0.000 0.548 465 K N -0.150 120.156 120.400 -0.158 0.000 6.244 465 K HA -0.131 4.189 4.320 -0.000 0.000 0.672 465 K C -2.317 174.199 176.600 -0.140 0.000 1.917 465 K CA 0.548 56.754 56.287 -0.134 0.000 1.561 465 K CB -0.598 31.825 32.500 -0.128 0.000 1.816 465 K HN 0.631 nan 8.250 nan 0.000 0.310 466 P HA 0.029 nan 4.420 nan 0.000 0.269 466 P C -0.224 176.998 177.300 -0.130 0.000 1.209 466 P CA -0.326 62.707 63.100 -0.111 0.000 0.776 466 P CB 0.707 32.356 31.700 -0.084 0.000 0.876 467 c N 1.426 119.932 118.600 -0.156 0.000 2.562 467 c HA 0.684 5.254 4.570 -0.000 0.000 0.332 467 c C -0.104 173.864 174.090 -0.203 0.000 1.201 467 c CA 0.085 56.293 56.329 -0.201 0.000 1.803 467 c CB 1.659 44.006 42.510 -0.272 0.000 2.328 467 c HN 0.590 nan 8.230 nan 0.000 0.500 468 T N 3.485 117.922 114.554 -0.196 0.000 3.186 468 T HA 0.339 4.689 4.350 -0.000 0.000 0.320 468 T C -2.744 171.859 174.700 -0.162 0.000 0.955 468 T CA -0.473 61.532 62.100 -0.158 0.000 1.030 468 T CB 1.218 70.037 68.868 -0.082 0.000 1.013 468 T HN 0.553 nan 8.240 nan 0.000 0.454 469 P HA 0.266 nan 4.420 nan 0.000 0.270 469 P C -2.168 175.123 177.300 -0.015 0.000 1.223 469 P CA -1.010 62.026 63.100 -0.107 0.000 0.785 469 P CB 0.071 31.761 31.700 -0.017 0.000 0.923 470 P HA 0.251 nan 4.420 nan 0.000 0.249 470 P C -0.004 177.251 177.300 -0.075 0.000 1.544 470 P CA -0.318 62.767 63.100 -0.025 0.000 0.932 470 P CB -0.258 31.447 31.700 0.008 0.000 1.524 471 A N 0.721 123.477 122.820 -0.108 0.000 2.498 471 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 471 A C 0.272 177.747 177.584 -0.182 0.000 1.068 471 A CA -0.159 51.803 52.037 -0.126 0.000 0.766 471 A CB -0.208 18.715 19.000 -0.127 0.000 1.003 471 A HN 0.249 nan 8.150 nan 0.000 0.497 472 L N 2.129 123.264 121.223 -0.147 0.000 2.416 472 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 472 L C 0.563 177.305 176.870 -0.213 0.000 1.161 472 L CA -0.055 54.686 54.840 -0.165 0.000 0.845 472 L CB 0.053 42.063 42.059 -0.081 0.000 1.119 472 L HN 0.886 nan 8.230 nan 0.000 0.464 473 N N 0.006 118.518 118.700 -0.314 0.000 2.850 473 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 473 N C -0.980 174.251 175.510 -0.466 0.000 1.060 473 N CA 0.669 53.546 53.050 -0.288 0.000 0.825 473 N CB -1.460 36.988 38.487 -0.064 0.000 1.132 473 N HN 0.524 nan 8.380 nan 0.000 0.564 474 c N 1.014 119.177 118.600 -0.728 0.000 2.408 474 c HA 0.685 5.255 4.570 -0.000 0.000 0.321 474 c C -0.334 173.299 174.090 -0.762 0.000 1.245 474 c CA -0.671 55.313 56.329 -0.576 0.000 1.523 474 c CB 0.300 42.578 42.510 -0.386 0.000 2.178 474 c HN 0.267 nan 8.230 nan 0.000 0.488 475 Y N -0.407 119.829 120.300 -0.108 0.000 2.477 475 Y HA 0.419 4.969 4.550 -0.000 0.000 0.347 475 Y C -0.443 175.364 175.900 -0.155 0.000 0.981 475 Y CA -0.920 57.135 58.100 -0.074 0.000 1.033 475 Y CB 0.775 39.252 38.460 0.027 0.000 1.245 475 Y HN 0.710 nan 8.280 nan 0.000 0.455 476 W N 4.881 126.279 121.300 0.163 0.000 2.356 476 W HA 0.299 4.959 4.660 -0.000 0.000 0.311 476 W C -1.658 174.898 176.519 0.062 0.000 1.328 476 W CA -1.344 56.046 57.345 0.074 0.000 1.251 476 W CB 0.797 30.282 29.460 0.041 0.000 1.280 476 W HN 0.380 nan 8.180 nan 0.000 0.524 477 P HA 0.041 nan 4.420 nan 0.000 0.255 477 P C -0.211 177.064 177.300 -0.041 0.000 1.248 477 P CA 0.661 63.703 63.100 -0.095 0.000 0.807 477 P CB 0.464 32.045 31.700 -0.200 0.000 1.150 478 L N 0.788 121.989 121.223 -0.037 0.000 2.277 478 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 478 L C 0.250 176.960 176.870 -0.267 0.000 1.028 478 L CA -0.630 54.053 54.840 -0.260 0.000 0.835 478 L CB 0.473 42.288 42.059 -0.407 0.000 1.215 478 L HN -0.184 nan 8.230 nan 0.000 0.425 479 N N 1.492 119.859 118.700 -0.556 0.000 2.495 479 N HA 0.264 5.004 4.740 -0.000 0.000 0.280 479 N C -0.634 174.514 175.510 -0.603 0.000 1.168 479 N CA -0.525 52.134 53.050 -0.652 0.000 0.978 479 N CB 1.221 39.161 38.487 -0.911 0.000 1.191 479 N HN 0.398 nan 8.380 nan 0.000 0.497 480 D N -0.017 120.243 120.400 -0.233 0.000 2.283 480 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 480 D C 0.760 177.061 176.300 0.001 0.000 1.072 480 D CA -0.126 53.861 54.000 -0.021 0.000 0.929 480 D CB 0.832 41.760 40.800 0.213 0.000 1.182 480 D HN 0.453 nan 8.370 nan 0.000 0.433 481 Y N 1.018 121.299 120.300 -0.031 0.000 2.153 481 Y HA 0.092 4.642 4.550 -0.000 0.000 0.289 481 Y C 1.533 177.019 175.900 -0.690 0.000 1.119 481 Y CA 1.048 58.932 58.100 -0.358 0.000 1.116 481 Y CB 0.106 38.071 38.460 -0.825 0.000 1.004 481 Y HN 0.630 nan 8.280 nan 0.000 0.501 482 G N 0.661 108.962 108.800 -0.831 0.000 2.694 482 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.247 482 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.247 482 G C -0.904 173.583 174.900 -0.688 0.000 0.989 482 G CA -0.462 43.830 45.100 -1.346 0.000 1.252 482 G HN 0.266 nan 8.290 nan 0.000 0.483 483 F N 2.208 121.969 119.950 -0.314 0.000 2.308 483 F HA 0.513 5.040 4.527 -0.000 0.000 0.370 483 F C 0.665 176.359 175.800 -0.178 0.000 1.100 483 F CA -1.054 56.867 58.000 -0.131 0.000 1.108 483 F CB 0.875 39.809 39.000 -0.111 0.000 1.293 483 F HN 0.374 nan 8.300 nan 0.000 0.478 484 Y N 0.872 121.255 120.300 0.137 0.000 2.354 484 Y HA 0.170 4.720 4.550 -0.000 0.000 0.322 484 Y C 1.645 177.597 175.900 0.087 0.000 1.253 484 Y CA -0.463 57.698 58.100 0.100 0.000 1.272 484 Y CB 0.927 39.427 38.460 0.068 0.000 1.255 484 Y HN 0.418 nan 8.280 nan 0.000 0.500 485 T N -0.271 114.411 114.554 0.213 0.000 2.951 485 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 485 T C 1.539 176.303 174.700 0.106 0.000 1.073 485 T CA 1.921 64.092 62.100 0.118 0.000 1.134 485 T CB -0.276 68.643 68.868 0.086 0.000 0.884 485 T HN 0.878 nan 8.240 nan 0.000 0.479 486 T N 0.222 114.852 114.554 0.128 0.000 3.107 486 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 486 T C 1.193 175.924 174.700 0.053 0.000 1.096 486 T CA 0.155 62.298 62.100 0.071 0.000 1.012 486 T CB -0.493 68.401 68.868 0.044 0.000 0.977 486 T HN 0.474 nan 8.240 nan 0.000 0.527 487 T N 0.122 114.730 114.554 0.090 0.000 2.726 487 T HA 0.509 4.858 4.350 -0.000 0.000 0.294 487 T C 1.004 175.760 174.700 0.092 0.000 1.013 487 T CA -0.297 61.845 62.100 0.070 0.000 0.996 487 T CB 0.432 69.387 68.868 0.145 0.000 1.016 487 T HN 0.331 nan 8.240 nan 0.000 0.529 488 G N 0.095 108.957 108.800 0.104 0.000 2.636 488 G HA2 0.346 4.306 3.960 -0.000 0.000 0.246 488 G HA3 0.346 4.306 3.960 -0.000 0.000 0.246 488 G C 1.156 176.168 174.900 0.185 0.000 1.216 488 G CA -0.786 44.398 45.100 0.139 0.000 0.854 488 G HN 0.708 nan 8.290 nan 0.000 0.572 489 I N 1.383 122.040 120.570 0.145 0.000 2.264 489 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 489 I C 2.784 179.007 176.117 0.175 0.000 1.111 489 I CA 1.722 63.117 61.300 0.157 0.000 1.382 489 I CB -1.591 36.486 38.000 0.128 0.000 1.060 489 I HN 0.577 nan 8.210 nan 0.000 0.418 490 G N -1.198 107.678 108.800 0.127 0.000 2.679 490 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.212 490 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.212 490 G C 1.333 176.175 174.900 -0.098 0.000 1.137 490 G CA 0.200 45.296 45.100 -0.006 0.000 0.787 490 G HN 0.370 nan 8.290 nan 0.000 0.534 491 Y N -0.277 120.073 120.300 0.083 0.000 2.445 491 Y HA 0.296 4.846 4.550 -0.000 0.000 0.247 491 Y C 1.654 177.674 175.900 0.200 0.000 1.129 491 Y CA -0.539 57.632 58.100 0.118 0.000 1.251 491 Y CB 0.480 38.996 38.460 0.094 0.000 1.176 491 Y HN 0.124 nan 8.280 nan 0.000 0.522 492 Q N 2.512 122.470 119.800 0.264 0.000 2.394 492 Q HA 0.128 4.468 4.340 -0.000 0.000 0.248 492 Q C -2.345 173.597 176.000 -0.097 0.000 0.992 492 Q CA -1.971 53.900 55.803 0.113 0.000 0.888 492 Q CB 0.293 29.045 28.738 0.023 0.000 1.257 492 Q HN 0.006 nan 8.270 nan 0.000 0.462 493 P HA 0.063 nan 4.420 nan 0.000 0.278 493 P C -1.516 175.292 177.300 -0.820 0.000 1.238 493 P CA 0.099 62.460 63.100 -1.232 0.000 0.794 493 P CB 0.485 30.977 31.700 -2.013 0.000 0.955 494 Y N 0.905 120.748 120.300 -0.762 0.000 2.346 494 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 494 Y C 1.042 176.440 175.900 -0.835 0.000 0.985 494 Y CA -0.618 57.070 58.100 -0.687 0.000 1.112 494 Y CB 2.015 40.208 38.460 -0.445 0.000 1.170 494 Y HN 0.168 nan 8.280 nan 0.000 0.447 495 R N 2.132 121.939 120.500 -1.156 0.000 2.438 495 R HA 0.604 4.944 4.340 -0.000 0.000 0.287 495 R C -1.163 174.546 176.300 -0.985 0.000 1.077 495 R CA -0.414 54.865 56.100 -1.369 0.000 1.034 495 R CB 0.837 29.794 30.300 -2.238 0.000 0.993 495 R HN 0.366 nan 8.270 nan 0.000 0.459 496 V N 3.697 123.199 119.914 -0.686 0.000 2.638 496 V HA 0.378 4.497 4.120 -0.000 0.000 0.306 496 V C -0.675 175.128 176.094 -0.484 0.000 1.052 496 V CA -0.793 61.212 62.300 -0.492 0.000 0.885 496 V CB 2.279 33.722 31.823 -0.634 0.000 0.999 496 V HN 0.421 nan 8.190 nan 0.000 0.424 497 V N 4.903 124.680 119.914 -0.229 0.000 2.531 497 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 497 V C -0.462 175.517 176.094 -0.193 0.000 1.034 497 V CA -0.650 61.502 62.300 -0.247 0.000 0.865 497 V CB 2.166 33.801 31.823 -0.314 0.000 0.995 497 V HN 0.601 nan 8.190 nan 0.000 0.424 498 V N 6.309 126.123 119.914 -0.167 0.000 2.370 498 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 498 V C -0.129 175.939 176.094 -0.044 0.000 1.023 498 V CA -0.463 61.816 62.300 -0.035 0.000 0.857 498 V CB 1.527 33.426 31.823 0.128 0.000 0.985 498 V HN 0.620 nan 8.190 nan 0.000 0.443 499 L N 4.197 125.364 121.223 -0.093 0.000 2.295 499 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 499 L C 0.125 176.737 176.870 -0.430 0.000 1.035 499 L CA -0.031 54.671 54.840 -0.230 0.000 0.806 499 L CB 1.789 43.720 42.059 -0.214 0.000 1.214 499 L HN 0.617 nan 8.230 nan 0.000 0.426 500 S N 2.110 117.531 115.700 -0.465 0.000 2.536 500 S HA 0.775 5.244 4.470 -0.000 0.000 0.298 500 S C -0.845 173.418 174.600 -0.561 0.000 1.083 500 S CA -0.563 57.399 58.200 -0.396 0.000 0.995 500 S CB 1.605 64.798 63.200 -0.012 0.000 1.058 500 S HN 0.279 nan 8.310 nan 0.000 0.488 501 F N 1.106 121.192 119.950 0.226 0.000 2.577 501 F HA 0.696 5.223 4.527 -0.000 0.000 0.318 501 F C 0.420 176.332 175.800 0.187 0.000 1.065 501 F CA -0.838 57.275 58.000 0.187 0.000 0.929 501 F CB 1.817 40.909 39.000 0.154 0.000 1.237 501 F HN 0.725 nan 8.300 nan 0.000 0.468 502 E N 0.000 120.403 120.200 0.339 0.000 2.725 502 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 502 E CA 0.000 56.548 56.400 0.246 0.000 0.976 502 E CB 0.000 29.846 29.700 0.243 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440