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_E 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 0.000 177.253 177.300 -0.079 0.000 1.155 324 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 324 P CB 0.000 31.570 31.700 -0.217 0.000 0.726 325 F N 1.387 121.370 119.950 0.056 0.000 2.259 325 F HA 0.117 4.644 4.527 0.000 0.000 0.298 325 F C 2.511 178.397 175.800 0.144 0.000 1.088 325 F CA 1.061 59.125 58.000 0.106 0.000 1.358 325 F CB -0.260 38.713 39.000 -0.045 0.000 1.040 325 F HN 0.091 nan 8.300 nan 0.000 0.505 326 G N -0.314 108.621 108.800 0.225 0.000 2.475 326 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 326 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 326 G C 1.422 176.448 174.900 0.210 0.000 1.125 326 G CA 0.944 46.146 45.100 0.170 0.000 0.755 326 G HN 0.389 nan 8.290 nan 0.000 0.565 327 E N -0.368 119.943 120.200 0.184 0.000 2.358 327 E HA 0.007 4.357 4.350 0.000 0.000 0.195 327 E C 2.358 179.070 176.600 0.187 0.000 1.010 327 E CA 0.358 56.848 56.400 0.151 0.000 0.856 327 E CB 0.160 29.912 29.700 0.087 0.000 0.795 327 E HN 0.370 nan 8.360 nan 0.000 0.504 328 V N -0.082 120.014 119.914 0.303 0.000 2.436 328 V HA -0.098 4.022 4.120 0.000 0.000 0.240 328 V C 1.717 178.017 176.094 0.343 0.000 1.040 328 V CA 1.023 63.482 62.300 0.266 0.000 1.052 328 V CB -0.514 31.531 31.823 0.370 0.000 0.707 328 V HN 0.189 nan 8.190 nan 0.000 0.469 329 F N 1.065 121.188 119.950 0.288 0.000 2.128 329 F HA 0.027 4.554 4.527 0.000 0.000 0.295 329 F C 2.150 178.192 175.800 0.403 0.000 1.100 329 F CA 1.024 59.255 58.000 0.385 0.000 1.260 329 F CB -0.660 38.449 39.000 0.181 0.000 1.009 329 F HN 0.159 nan 8.300 nan 0.000 0.476 330 N N 0.584 119.552 118.700 0.446 0.000 2.461 330 N HA 0.122 4.862 4.740 0.000 0.000 0.188 330 N C 0.377 176.091 175.510 0.340 0.000 1.134 330 N CA 0.388 53.627 53.050 0.316 0.000 0.878 330 N CB -0.307 38.285 38.487 0.173 0.000 0.972 330 N HN 0.046 nan 8.380 nan 0.000 0.456 331 A N 0.451 123.509 122.820 0.397 0.000 2.584 331 A HA 0.005 4.325 4.320 0.000 0.000 0.239 331 A C 1.510 179.317 177.584 0.372 0.000 1.043 331 A CA 0.334 52.552 52.037 0.302 0.000 0.756 331 A CB 0.082 19.174 19.000 0.153 0.000 0.963 331 A HN 0.186 nan 8.150 nan 0.000 0.511 332 T N 1.607 116.305 114.554 0.240 0.000 2.833 332 T HA -0.059 4.291 4.350 0.000 0.000 0.269 332 T C 0.437 175.289 174.700 0.253 0.000 1.054 332 T CA 2.079 64.308 62.100 0.214 0.000 1.135 332 T CB -0.277 68.673 68.868 0.137 0.000 0.869 332 T HN 0.806 nan 8.240 nan 0.000 0.466 333 K N -0.018 120.550 120.400 0.281 0.000 2.422 333 K HA 0.655 4.975 4.320 0.000 0.000 0.251 333 K C -1.398 175.458 176.600 0.427 0.000 0.933 333 K CA -0.768 55.703 56.287 0.307 0.000 0.798 333 K CB 1.017 33.618 32.500 0.168 0.000 1.238 333 K HN -0.120 nan 8.250 nan 0.000 0.428 334 F N 1.697 121.746 119.950 0.165 0.000 2.556 334 F HA 0.605 5.133 4.527 0.000 0.000 0.327 334 F C -1.983 173.977 175.800 0.267 0.000 1.059 334 F CA -2.125 55.970 58.000 0.159 0.000 0.953 334 F CB 1.544 40.578 39.000 0.056 0.000 1.227 334 F HN 0.499 nan 8.300 nan 0.000 0.478 335 P HA 0.291 nan 4.420 nan 0.000 0.282 335 P C -1.109 176.463 177.300 0.453 0.000 1.287 335 P CA -0.457 62.815 63.100 0.288 0.000 0.792 335 P CB 0.913 32.697 31.700 0.141 0.000 1.163 336 S N -0.554 115.357 115.700 0.351 0.000 2.562 336 S HA 0.146 4.616 4.470 0.000 0.000 0.275 336 S C 1.732 176.523 174.600 0.317 0.000 1.281 336 S CA -0.684 57.783 58.200 0.446 0.000 1.045 336 S CB 0.764 64.233 63.200 0.448 0.000 0.962 336 S HN 0.361 nan 8.310 nan 0.000 0.503 337 V N 1.290 121.410 119.914 0.343 0.000 2.380 337 V HA -0.267 3.853 4.120 0.000 0.000 0.251 337 V C 1.892 178.143 176.094 0.263 0.000 1.063 337 V CA 2.029 64.398 62.300 0.116 0.000 1.055 337 V CB -1.768 29.993 31.823 -0.103 0.000 0.657 337 V HN 1.012 nan 8.190 nan 0.000 0.455 338 Y N 1.809 122.251 120.300 0.237 0.000 2.403 338 Y HA 0.355 4.905 4.550 0.000 0.000 0.291 338 Y C 1.512 177.534 175.900 0.203 0.000 1.143 338 Y CA 0.739 58.971 58.100 0.219 0.000 1.257 338 Y CB -0.455 38.095 38.460 0.150 0.000 0.984 338 Y HN 0.286 nan 8.280 nan 0.000 0.550 339 A N 1.641 124.169 122.820 -0.488 0.000 3.253 339 A HA 0.265 4.585 4.320 0.000 0.000 0.290 339 A C -0.341 177.129 177.584 -0.190 0.000 0.950 339 A CA -0.753 50.967 52.037 -0.528 0.000 0.986 339 A CB -1.037 17.430 19.000 -0.887 0.000 1.104 339 A HN 0.486 nan 8.150 nan 0.000 0.481 340 W N 0.504 121.782 121.300 -0.036 0.000 2.148 340 W HA 0.524 5.184 4.660 0.000 0.000 0.347 340 W C -0.890 175.649 176.519 0.032 0.000 1.288 340 W CA -0.120 57.269 57.345 0.072 0.000 1.252 340 W CB 0.272 29.831 29.460 0.165 0.000 1.156 340 W HN 0.269 nan 8.180 nan 0.000 0.580 341 E N 2.311 122.644 120.200 0.221 0.000 2.133 341 E HA 0.244 4.594 4.350 0.000 0.000 0.274 341 E C -0.429 176.273 176.600 0.170 0.000 0.930 341 E CA -0.940 55.483 56.400 0.038 0.000 0.770 341 E CB 1.810 31.490 29.700 -0.034 0.000 1.104 341 E HN 0.409 nan 8.360 nan 0.000 0.403 342 R N 3.031 123.584 120.500 0.089 0.000 2.215 342 R HA 0.227 4.567 4.340 0.000 0.000 0.336 342 R C -0.307 176.046 176.300 0.088 0.000 0.996 342 R CA -0.419 55.790 56.100 0.181 0.000 0.847 342 R CB 0.590 30.988 30.300 0.164 0.000 1.127 342 R HN 0.255 nan 8.270 nan 0.000 0.465 343 K N 3.958 124.430 120.400 0.120 0.000 2.172 343 K HA 0.151 4.471 4.320 0.000 0.000 0.276 343 K C -0.808 175.908 176.600 0.194 0.000 1.013 343 K CA -0.545 55.810 56.287 0.112 0.000 0.913 343 K CB 1.151 33.706 32.500 0.092 0.000 1.055 343 K HN 0.451 nan 8.250 nan 0.000 0.461 344 K N 5.003 125.509 120.400 0.176 0.000 2.156 344 K HA 0.323 4.643 4.320 0.000 0.000 0.271 344 K C -0.957 175.701 176.600 0.097 0.000 0.995 344 K CA -0.503 55.917 56.287 0.223 0.000 0.890 344 K CB 0.739 33.372 32.500 0.221 0.000 1.073 344 K HN 0.556 nan 8.250 nan 0.000 0.454 345 I N 3.582 124.179 120.570 0.045 0.000 2.439 345 I HA 0.167 4.337 4.170 0.000 0.000 0.285 345 I C -0.902 175.187 176.117 -0.047 0.000 1.021 345 I CA -0.528 60.765 61.300 -0.013 0.000 1.091 345 I CB 1.964 39.953 38.000 -0.017 0.000 1.242 345 I HN 0.667 nan 8.210 nan 0.000 0.439 346 S N 4.142 119.814 115.700 -0.045 0.000 2.546 346 S HA 0.519 4.989 4.470 0.000 0.000 0.274 346 S C -0.174 174.400 174.600 -0.042 0.000 1.121 346 S CA -0.830 57.343 58.200 -0.044 0.000 0.887 346 S CB 1.896 65.073 63.200 -0.039 0.000 1.094 346 S HN 0.688 nan 8.310 nan 0.000 0.474 347 N N -1.346 117.332 118.700 -0.037 0.000 2.776 347 N HA -0.152 4.588 4.740 0.000 0.000 0.249 347 N C -0.330 175.148 175.510 -0.053 0.000 1.111 347 N CA 0.982 54.010 53.050 -0.038 0.000 0.711 347 N CB -2.076 36.392 38.487 -0.031 0.000 1.065 347 N HN 0.862 nan 8.380 nan 0.000 0.556 348 C N -0.345 118.914 119.300 -0.067 0.000 2.595 348 C HA 0.797 5.257 4.460 0.000 0.000 0.338 348 C C 0.004 174.941 174.990 -0.088 0.000 1.219 348 C CA -0.374 58.584 59.018 -0.101 0.000 1.811 348 C CB 1.992 29.631 27.740 -0.168 0.000 2.313 348 C HN 0.130 nan 8.230 nan 0.000 0.499 349 V N 3.600 123.451 119.914 -0.105 0.000 2.482 349 V HA 0.787 4.907 4.120 0.000 0.000 0.295 349 V C 0.241 176.256 176.094 -0.130 0.000 1.026 349 V CA 0.030 62.268 62.300 -0.104 0.000 0.856 349 V CB 0.963 32.735 31.823 -0.085 0.000 1.001 349 V HN 1.273 nan 8.190 nan 0.000 0.424 350 A N 2.998 125.723 122.820 -0.158 0.000 2.469 350 A HA 0.802 5.122 4.320 0.000 0.000 0.299 350 A C 0.288 177.647 177.584 -0.375 0.000 1.098 350 A CA -0.352 51.594 52.037 -0.151 0.000 0.737 350 A CB 1.647 20.703 19.000 0.094 0.000 1.312 350 A HN 0.784 nan 8.150 nan 0.000 0.414 351 D N -0.970 119.252 120.400 -0.297 0.000 2.366 351 D HA -0.020 4.620 4.640 0.000 0.000 0.205 351 D C 0.493 176.557 176.300 -0.393 0.000 1.022 351 D CA 0.807 54.608 54.000 -0.333 0.000 0.868 351 D CB -0.530 40.175 40.800 -0.158 0.000 0.953 351 D HN 0.735 nan 8.370 nan 0.000 0.514 352 Y N 0.282 120.480 120.300 -0.169 0.000 4.522 352 Y HA -0.384 4.166 4.550 0.000 0.000 0.299 352 Y C 2.110 177.639 175.900 -0.619 0.000 1.035 352 Y CA 0.979 58.846 58.100 -0.388 0.000 2.036 352 Y CB -2.009 36.179 38.460 -0.453 0.000 1.132 352 Y HN 0.240 nan 8.280 nan 0.000 0.471 353 S N 0.291 115.774 115.700 -0.361 0.000 2.442 353 S HA -0.098 4.373 4.470 0.000 0.000 0.236 353 S C 1.417 175.948 174.600 -0.116 0.000 1.007 353 S CA 1.043 59.102 58.200 -0.236 0.000 0.965 353 S CB -0.546 62.648 63.200 -0.011 0.000 0.773 353 S HN 0.339 nan 8.310 nan 0.000 0.504 354 V N 1.222 121.057 119.914 -0.131 0.000 3.383 354 V HA 0.083 4.203 4.120 0.000 0.000 0.272 354 V C 1.819 177.810 176.094 -0.171 0.000 1.181 354 V CA 1.115 63.345 62.300 -0.117 0.000 1.171 354 V CB -1.006 30.751 31.823 -0.111 0.000 0.800 354 V HN 0.546 nan 8.190 nan 0.000 0.515 355 L N -2.986 118.120 121.223 -0.194 0.000 2.653 355 L HA 0.160 4.500 4.340 0.000 0.000 0.230 355 L C 2.201 179.099 176.870 0.047 0.000 1.055 355 L CA 0.376 55.100 54.840 -0.193 0.000 0.880 355 L CB -0.319 41.612 42.059 -0.212 0.000 1.195 355 L HN 0.197 nan 8.230 nan 0.000 0.492 356 Y N 1.348 121.630 120.300 -0.029 0.000 2.097 356 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 356 Y C 0.992 176.841 175.900 -0.086 0.000 1.152 356 Y CA 0.476 58.497 58.100 -0.131 0.000 1.136 356 Y CB -0.133 38.266 38.460 -0.102 0.000 0.975 356 Y HN 0.263 nan 8.280 nan 0.000 0.498 357 N N 1.469 120.249 118.700 0.133 0.000 2.971 357 N HA 0.030 4.770 4.740 0.000 0.000 0.294 357 N C -1.058 174.506 175.510 0.090 0.000 1.210 357 N CA 0.437 53.536 53.050 0.081 0.000 1.157 357 N CB 0.528 39.049 38.487 0.057 0.000 1.450 357 N HN 0.022 nan 8.380 nan 0.000 0.527 358 S N -0.268 115.511 115.700 0.132 0.000 2.446 358 S HA 0.124 4.594 4.470 0.000 0.000 0.230 358 S C 0.637 175.440 174.600 0.339 0.000 1.051 358 S CA -0.705 57.646 58.200 0.253 0.000 1.113 358 S CB 0.896 64.239 63.200 0.238 0.000 1.184 358 S HN 0.323 nan 8.310 nan 0.000 0.435 359 T N 0.941 115.669 114.554 0.291 0.000 3.129 359 T HA 0.088 4.438 4.350 0.000 0.000 0.251 359 T C 0.868 175.765 174.700 0.327 0.000 1.117 359 T CA 0.072 62.331 62.100 0.264 0.000 1.034 359 T CB -0.354 68.618 68.868 0.173 0.000 0.968 359 T HN 0.563 nan 8.240 nan 0.000 0.526 360 F N 1.604 121.705 119.950 0.250 0.000 2.816 360 F HA 0.376 4.903 4.527 0.000 0.000 0.302 360 F C -0.472 175.368 175.800 0.067 0.000 1.178 360 F CA -1.145 56.937 58.000 0.135 0.000 1.421 360 F CB -0.272 38.764 39.000 0.061 0.000 1.114 360 F HN 0.022 nan 8.300 nan 0.000 0.573 361 F N -0.312 119.720 119.950 0.138 0.000 2.460 361 F HA 0.216 4.743 4.527 0.000 0.000 0.341 361 F C 1.292 177.179 175.800 0.145 0.000 1.130 361 F CA -0.931 57.155 58.000 0.142 0.000 0.962 361 F CB 1.232 40.355 39.000 0.204 0.000 1.171 361 F HN -0.125 nan 8.300 nan 0.000 0.436 362 S N 0.059 115.892 115.700 0.222 0.000 2.603 362 S HA 0.180 4.650 4.470 0.000 0.000 0.220 362 S C 0.401 175.109 174.600 0.179 0.000 0.967 362 S CA 0.191 58.499 58.200 0.180 0.000 0.920 362 S CB -0.309 63.000 63.200 0.181 0.000 0.773 362 S HN 0.549 nan 8.310 nan 0.000 0.529 363 T N 0.472 115.182 114.554 0.260 0.000 2.942 363 T HA 0.574 4.924 4.350 0.000 0.000 0.327 363 T C -1.204 173.693 174.700 0.328 0.000 1.360 363 T CA -0.541 61.699 62.100 0.233 0.000 1.055 363 T CB 1.609 70.562 68.868 0.142 0.000 1.261 363 T HN 0.066 nan 8.240 nan 0.000 0.485 364 F N 0.895 120.936 119.950 0.152 0.000 3.087 364 F HA 0.342 4.869 4.527 0.000 0.000 0.371 364 F C 0.358 176.209 175.800 0.086 0.000 1.144 364 F CA -0.457 57.618 58.000 0.126 0.000 1.030 364 F CB 0.412 39.458 39.000 0.077 0.000 1.366 364 F HN 0.346 nan 8.300 nan 0.000 0.522 365 K N 1.941 122.503 120.400 0.270 0.000 2.321 365 K HA -0.046 4.274 4.320 0.000 0.000 0.266 365 K C 0.177 176.842 176.600 0.108 0.000 1.215 365 K CA 0.160 56.501 56.287 0.091 0.000 1.225 365 K CB -0.425 32.081 32.500 0.009 0.000 0.827 365 K HN 0.150 nan 8.250 nan 0.000 0.478 366 c N 2.030 120.673 118.600 0.072 0.000 2.396 366 c HA 0.274 4.844 4.570 0.000 0.000 0.359 366 c C 0.791 174.811 174.090 -0.117 0.000 1.307 366 c CA -0.493 55.942 56.329 0.175 0.000 2.392 366 c CB -0.218 42.418 42.510 0.210 0.000 2.245 366 c HN 0.769 nan 8.230 nan 0.000 0.615 367 Y N -0.728 119.669 120.300 0.163 0.000 2.768 367 Y HA 0.341 4.891 4.550 0.000 0.000 0.249 367 Y C 1.103 177.086 175.900 0.138 0.000 1.146 367 Y CA 0.444 58.625 58.100 0.135 0.000 1.171 367 Y CB 0.116 38.659 38.460 0.138 0.000 1.249 367 Y HN 0.821 nan 8.280 nan 0.000 0.567 368 G N -0.595 108.337 108.800 0.220 0.000 2.467 368 G HA2 0.458 4.418 3.960 0.000 0.000 0.178 368 G HA3 0.458 4.418 3.960 0.000 0.000 0.178 368 G C 0.227 175.165 174.900 0.063 0.000 1.461 368 G CA 0.702 45.894 45.100 0.152 0.000 0.675 368 G HN 0.024 nan 8.290 nan 0.000 0.659 369 V N -3.470 116.464 119.914 0.032 0.000 6.095 369 V HA 0.840 4.960 4.120 0.000 0.000 0.305 369 V C 0.291 176.387 176.094 0.003 0.000 1.648 369 V CA 0.558 62.857 62.300 -0.001 0.000 0.696 369 V CB 1.017 32.826 31.823 -0.022 0.000 1.427 369 V HN 0.912 nan 8.190 nan 0.000 0.409 370 S N -0.425 115.279 115.700 0.006 0.000 3.750 370 S HA 0.683 5.153 4.470 0.000 0.000 0.117 370 S C -0.372 174.299 174.600 0.119 0.000 0.847 370 S CA 0.651 58.885 58.200 0.057 0.000 0.850 370 S CB -0.635 62.522 63.200 -0.073 0.000 1.149 370 S HN 1.789 nan 8.310 nan 0.000 0.694 371 A N 0.787 123.679 122.820 0.120 0.000 3.184 371 A HA 1.012 5.332 4.320 0.000 0.000 0.206 371 A C -0.090 177.636 177.584 0.238 0.000 1.262 371 A CA -0.487 51.641 52.037 0.152 0.000 0.891 371 A CB 0.837 19.872 19.000 0.058 0.000 1.526 371 A HN 0.541 nan 8.150 nan 0.000 0.508 372 T N -0.395 114.263 114.554 0.174 0.000 2.868 372 T HA 0.530 4.880 4.350 0.000 0.000 0.306 372 T C -0.143 174.607 174.700 0.083 0.000 1.224 372 T CA -0.097 62.117 62.100 0.189 0.000 1.012 372 T CB 1.697 70.630 68.868 0.109 0.000 1.221 372 T HN 0.800 nan 8.240 nan 0.000 0.499 373 K N 0.331 120.769 120.400 0.063 0.000 2.585 373 K HA 0.358 4.678 4.320 0.000 0.000 0.210 373 K C -0.397 176.195 176.600 -0.015 0.000 1.294 373 K CA -0.426 55.873 56.287 0.020 0.000 1.025 373 K CB -0.043 32.473 32.500 0.026 0.000 1.076 373 K HN 0.322 nan 8.250 nan 0.000 0.613 374 L N 2.504 123.682 121.223 -0.076 0.000 3.854 374 L HA -0.270 4.070 4.340 0.000 0.000 0.460 374 L C 0.107 176.945 176.870 -0.054 0.000 1.228 374 L CA 0.626 55.396 54.840 -0.117 0.000 0.760 374 L CB -2.199 39.799 42.059 -0.103 0.000 1.597 374 L HN 0.551 nan 8.230 nan 0.000 0.852 383 Y N 2.649 122.916 120.300 -0.054 0.000 2.363 383 Y HA 0.772 5.322 4.550 0.000 0.000 0.325 383 Y C 0.386 176.290 175.900 0.006 0.000 0.984 383 Y CA -0.722 57.366 58.100 -0.020 0.000 1.248 383 Y CB 2.170 40.582 38.460 -0.081 0.000 1.116 383 Y HN 0.816 nan 8.280 nan 0.000 0.470 384 A N 3.312 126.276 122.820 0.241 0.000 2.276 384 A HA 0.600 4.920 4.320 0.000 0.000 0.300 384 A C -0.729 176.931 177.584 0.126 0.000 1.235 384 A CA -0.607 51.523 52.037 0.155 0.000 0.867 384 A CB 0.129 19.256 19.000 0.213 0.000 1.137 384 A HN 0.586 nan 8.150 nan 0.000 0.527 385 D N 2.036 122.473 120.400 0.063 0.000 2.256 385 D HA 0.485 5.125 4.640 0.000 0.000 0.240 385 D C -0.448 175.724 176.300 -0.214 0.000 1.062 385 D CA 0.133 54.180 54.000 0.079 0.000 0.832 385 D CB 1.757 42.623 40.800 0.110 0.000 1.135 385 D HN 0.319 nan 8.370 nan 0.000 0.484 386 S N 1.504 117.111 115.700 -0.155 0.000 2.549 386 S HA 0.859 5.330 4.470 0.000 0.000 0.297 386 S C -0.402 174.136 174.600 -0.104 0.000 1.115 386 S CA -0.697 57.307 58.200 -0.326 0.000 1.059 386 S CB 0.885 63.744 63.200 -0.567 0.000 1.046 386 S HN 0.465 nan 8.310 nan 0.000 0.506 387 F N -1.326 118.711 119.950 0.144 0.000 3.031 387 F HA 0.700 5.227 4.527 0.000 0.000 0.326 387 F C -1.955 173.894 175.800 0.081 0.000 1.143 387 F CA -1.300 56.795 58.000 0.157 0.000 0.871 387 F CB 0.353 39.392 39.000 0.064 0.000 1.377 387 F HN 0.307 nan 8.300 nan 0.000 0.462 388 V N 1.781 121.919 119.914 0.374 0.000 2.735 388 V HA 0.868 4.988 4.120 0.000 0.000 0.310 388 V C -0.750 175.403 176.094 0.098 0.000 1.061 388 V CA -0.268 62.000 62.300 -0.054 0.000 0.913 388 V CB 1.794 33.199 31.823 -0.696 0.000 1.005 388 V HN 1.263 nan 8.190 nan 0.000 0.428 389 V N 1.295 121.166 119.914 -0.072 0.000 3.188 389 V HA 0.645 4.765 4.120 0.000 0.000 0.305 389 V C -0.442 175.458 176.094 -0.322 0.000 1.232 389 V CA -1.211 61.022 62.300 -0.113 0.000 1.043 389 V CB 1.947 33.801 31.823 0.053 0.000 1.068 389 V HN 0.834 nan 8.190 nan 0.000 0.439 390 K N 0.804 120.926 120.400 -0.464 0.000 2.414 390 K HA 0.254 4.574 4.320 0.000 0.000 0.272 390 K C 1.392 177.880 176.600 -0.187 0.000 0.993 390 K CA 0.725 56.890 56.287 -0.204 0.000 0.964 390 K CB 1.052 33.451 32.500 -0.170 0.000 0.925 390 K HN 1.119 nan 8.250 nan 0.000 0.487 391 G N 3.497 112.205 108.800 -0.153 0.000 2.476 391 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 391 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 391 G C 0.925 175.582 174.900 -0.405 0.000 1.164 391 G CA 0.844 45.673 45.100 -0.452 0.000 0.768 391 G HN 0.851 nan 8.290 nan 0.000 0.560 392 D N 0.398 120.616 120.400 -0.304 0.000 2.392 392 D HA -0.043 4.598 4.640 0.000 0.000 0.228 392 D C 1.254 177.431 176.300 -0.205 0.000 1.003 392 D CA 0.521 54.369 54.000 -0.254 0.000 0.917 392 D CB 0.090 40.718 40.800 -0.286 0.000 0.890 392 D HN 0.219 nan 8.370 nan 0.000 0.532 393 D N -0.341 119.941 120.400 -0.196 0.000 2.301 393 D HA -0.039 4.601 4.640 0.000 0.000 0.206 393 D C 2.322 178.559 176.300 -0.106 0.000 0.979 393 D CA 0.108 54.030 54.000 -0.130 0.000 0.874 393 D CB 0.325 41.077 40.800 -0.079 0.000 0.968 393 D HN 0.005 nan 8.370 nan 0.000 0.510 394 V N 2.495 122.319 119.914 -0.151 0.000 2.511 394 V HA -0.328 3.792 4.120 0.000 0.000 0.257 394 V C 2.378 178.437 176.094 -0.058 0.000 1.088 394 V CA 2.085 64.319 62.300 -0.110 0.000 1.098 394 V CB -0.726 30.960 31.823 -0.230 0.000 0.674 394 V HN 0.317 nan 8.190 nan 0.000 0.470 395 R N 0.718 121.171 120.500 -0.080 0.000 2.193 395 R HA -0.178 4.162 4.340 0.000 0.000 0.229 395 R C 1.868 178.153 176.300 -0.025 0.000 1.110 395 R CA 1.524 57.597 56.100 -0.044 0.000 0.988 395 R CB -0.521 29.744 30.300 -0.058 0.000 0.871 395 R HN 0.543 nan 8.270 nan 0.000 0.458 396 Q N 0.599 120.377 119.800 -0.038 0.000 2.425 396 Q HA 0.145 4.485 4.340 0.000 0.000 0.204 396 Q C -0.063 175.922 176.000 -0.025 0.000 0.933 396 Q CA 0.082 55.859 55.803 -0.045 0.000 0.939 396 Q CB 0.514 29.211 28.738 -0.068 0.000 1.044 396 Q HN 0.293 nan 8.270 nan 0.000 0.513 397 I N 1.602 122.188 120.570 0.027 0.000 2.206 397 I HA 0.400 4.570 4.170 0.000 0.000 0.292 397 I C -0.148 175.988 176.117 0.031 0.000 1.156 397 I CA -0.113 61.235 61.300 0.081 0.000 1.356 397 I CB -0.803 37.323 38.000 0.210 0.000 1.494 397 I HN -0.072 nan 8.210 nan 0.000 0.601 398 A N 7.871 130.653 122.820 -0.064 0.000 2.590 398 A HA 0.675 4.995 4.320 0.000 0.000 0.294 398 A C -2.947 174.526 177.584 -0.185 0.000 1.046 398 A CA -0.883 51.070 52.037 -0.139 0.000 0.684 398 A CB 1.392 20.431 19.000 0.066 0.000 1.279 398 A HN 0.222 nan 8.150 nan 0.000 0.415 399 P HA 0.338 nan 4.420 nan 0.000 0.266 399 P C 1.121 178.367 177.300 -0.090 0.000 1.195 399 P CA 1.921 64.912 63.100 -0.182 0.000 0.768 399 P CB 0.977 32.578 31.700 -0.165 0.000 0.838 400 G N 1.824 110.567 108.800 -0.096 0.000 2.812 400 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 400 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 400 G C 0.094 174.951 174.900 -0.070 0.000 1.275 400 G CA -0.253 44.807 45.100 -0.066 0.000 0.769 400 G HN 0.591 nan 8.290 nan 0.000 0.527 401 Q N 2.030 121.790 119.800 -0.067 0.000 2.943 401 Q HA -0.016 4.324 4.340 0.000 0.000 0.398 401 Q C 1.772 177.722 176.000 -0.084 0.000 1.173 401 Q CA 1.384 57.146 55.803 -0.068 0.000 1.154 401 Q CB -0.364 28.332 28.738 -0.069 0.000 1.158 401 Q HN 0.715 nan 8.270 nan 0.000 0.479 402 T N 1.001 115.509 114.554 -0.076 0.000 2.275 402 T HA 0.006 4.356 4.350 0.000 0.000 0.215 402 T C 0.880 175.508 174.700 -0.119 0.000 1.557 402 T CA 1.224 63.273 62.100 -0.086 0.000 1.287 402 T CB -0.306 68.517 68.868 -0.075 0.000 0.868 402 T HN 0.801 nan 8.240 nan 0.000 0.385 403 G N -2.285 106.432 108.800 -0.137 0.000 2.619 403 G HA2 0.492 4.452 3.960 0.000 0.000 0.305 403 G HA3 0.492 4.452 3.960 0.000 0.000 0.305 403 G C -0.108 174.662 174.900 -0.216 0.000 1.330 403 G CA -0.043 44.935 45.100 -0.203 0.000 0.789 403 G HN 0.683 nan 8.290 nan 0.000 0.487 404 V N -0.574 119.139 119.914 -0.335 0.000 0.626 404 V HA -0.299 3.821 4.120 0.000 0.000 0.092 404 V C 2.206 178.218 176.094 -0.137 0.000 1.542 404 V CA 1.948 64.096 62.300 -0.254 0.000 3.297 404 V CB -1.866 29.885 31.823 -0.120 0.000 0.565 404 V HN 0.741 nan 8.190 nan 0.000 0.574 405 I N 0.638 121.145 120.570 -0.106 0.000 2.193 405 I HA -0.073 4.097 4.170 0.000 0.000 0.240 405 I C 2.643 178.720 176.117 -0.066 0.000 1.084 405 I CA 2.464 63.729 61.300 -0.059 0.000 1.365 405 I CB -1.300 36.655 38.000 -0.075 0.000 1.064 405 I HN 0.645 nan 8.210 nan 0.000 0.410 406 A N 0.212 122.966 122.820 -0.110 0.000 1.969 406 A HA -0.183 4.137 4.320 0.000 0.000 0.218 406 A C 1.951 179.452 177.584 -0.139 0.000 1.169 406 A CA 1.635 53.594 52.037 -0.131 0.000 0.635 406 A CB -0.473 18.444 19.000 -0.139 0.000 0.810 406 A HN 0.333 nan 8.150 nan 0.000 0.445 407 D N -1.520 118.761 120.400 -0.198 0.000 2.103 407 D HA -0.070 4.570 4.640 0.000 0.000 0.199 407 D C 1.217 177.491 176.300 -0.045 0.000 0.978 407 D CA 1.353 55.194 54.000 -0.265 0.000 0.829 407 D CB -0.205 40.216 40.800 -0.632 0.000 0.981 407 D HN 0.718 nan 8.370 nan 0.000 0.464 408 Y N -1.064 119.235 120.300 -0.002 0.000 2.445 408 Y HA 0.204 4.754 4.550 0.000 0.000 0.247 408 Y C 1.151 177.097 175.900 0.078 0.000 1.129 408 Y CA -0.526 57.587 58.100 0.022 0.000 1.251 408 Y CB 0.616 39.076 38.460 -0.000 0.000 1.176 408 Y HN -0.115 nan 8.280 nan 0.000 0.522 409 N N -0.942 117.888 118.700 0.218 0.000 2.804 409 N HA 0.031 4.771 4.740 0.000 0.000 0.250 409 N C -1.221 174.427 175.510 0.229 0.000 1.024 409 N CA 0.289 53.480 53.050 0.235 0.000 0.995 409 N CB 0.586 39.189 38.487 0.193 0.000 1.690 409 N HN 0.060 nan 8.380 nan 0.000 0.515 410 Y N 0.800 121.019 120.300 -0.136 0.000 2.307 410 Y HA 0.481 5.031 4.550 0.000 0.000 0.323 410 Y C -1.644 174.079 175.900 -0.295 0.000 1.100 410 Y CA -1.184 56.716 58.100 -0.333 0.000 1.140 410 Y CB 1.066 39.107 38.460 -0.698 0.000 1.159 410 Y HN -0.236 nan 8.280 nan 0.000 0.436 411 K N 6.198 126.217 120.400 -0.635 0.000 2.425 411 K HA 0.500 4.820 4.320 0.000 0.000 0.259 411 K C -1.698 174.400 176.600 -0.836 0.000 0.978 411 K CA -0.481 55.478 56.287 -0.548 0.000 0.883 411 K CB 0.728 33.041 32.500 -0.311 0.000 1.110 411 K HN 0.637 nan 8.250 nan 0.000 0.436 412 L N 5.614 126.386 121.223 -0.752 0.000 2.476 412 L HA 0.391 4.731 4.340 0.000 0.000 0.264 412 L C -2.031 174.502 176.870 -0.562 0.000 1.224 412 L CA -1.508 52.869 54.840 -0.771 0.000 0.821 412 L CB 0.033 41.807 42.059 -0.475 0.000 1.101 412 L HN 0.703 nan 8.230 nan 0.000 0.488 413 P HA 0.172 nan 4.420 nan 0.000 0.290 413 P C -0.529 176.681 177.300 -0.150 0.000 1.276 413 P CA -0.459 62.519 63.100 -0.204 0.000 0.808 413 P CB 0.882 32.616 31.700 0.058 0.000 0.966 414 D N 0.950 121.265 120.400 -0.143 0.000 2.158 414 D HA -0.175 4.465 4.640 0.000 0.000 0.197 414 D C 0.844 177.076 176.300 -0.115 0.000 0.995 414 D CA 1.503 55.434 54.000 -0.115 0.000 0.846 414 D CB -0.093 40.648 40.800 -0.099 0.000 0.941 414 D HN 0.451 nan 8.370 nan 0.000 0.456 415 D N 0.322 120.608 120.400 -0.190 0.000 1.880 415 D HA -0.060 4.580 4.640 0.000 0.000 0.265 415 D C 0.555 176.758 176.300 -0.162 0.000 1.095 415 D CA -0.221 53.570 54.000 -0.349 0.000 0.954 415 D CB -0.049 40.243 40.800 -0.846 0.000 1.234 415 D HN -0.129 nan 8.370 nan 0.000 0.465 416 F N -0.515 119.489 119.950 0.089 0.000 2.696 416 F HA 0.277 4.804 4.527 0.000 0.000 0.319 416 F C 0.664 176.540 175.800 0.125 0.000 1.218 416 F CA -0.206 57.867 58.000 0.123 0.000 1.369 416 F CB -0.508 38.582 39.000 0.149 0.000 1.111 416 F HN 0.029 nan 8.300 nan 0.000 0.615 417 M N -0.657 119.199 119.600 0.426 0.000 2.860 417 M HA 0.341 4.821 4.480 0.000 0.000 0.270 417 M C 0.032 176.561 176.300 0.381 0.000 0.988 417 M CA -0.114 55.375 55.300 0.314 0.000 0.807 417 M CB 1.408 34.085 32.600 0.128 0.000 1.708 417 M HN 0.836 nan 8.290 nan 0.000 0.558 418 G N 0.916 109.920 108.800 0.340 0.000 2.930 418 G HA2 0.579 4.539 3.960 0.000 0.000 0.209 418 G HA3 0.579 4.539 3.960 0.000 0.000 0.209 418 G C -0.573 174.608 174.900 0.469 0.000 2.018 418 G CA 0.115 45.513 45.100 0.498 0.000 0.751 418 G HN 0.716 nan 8.290 nan 0.000 0.770 419 c N -1.038 117.739 118.600 0.295 0.000 2.971 419 c HA 0.774 5.344 4.570 0.000 0.000 0.310 419 c C -0.635 173.565 174.090 0.184 0.000 1.285 419 c CA -0.572 55.941 56.329 0.307 0.000 1.593 419 c CB 1.575 44.251 42.510 0.277 0.000 2.076 419 c HN 0.328 nan 8.230 nan 0.000 0.472 420 V N 2.647 122.686 119.914 0.209 0.000 2.447 420 V HA 0.512 4.632 4.120 0.000 0.000 0.292 420 V C -0.936 175.195 176.094 0.061 0.000 1.021 420 V CA -0.159 62.219 62.300 0.131 0.000 0.850 420 V CB 1.158 33.108 31.823 0.213 0.000 1.005 420 V HN 0.626 nan 8.190 nan 0.000 0.426 421 L N 4.144 125.366 121.223 -0.002 0.000 2.334 421 L HA 0.998 5.339 4.340 0.000 0.000 0.276 421 L C 0.175 177.162 176.870 0.195 0.000 1.014 421 L CA -0.133 54.746 54.840 0.065 0.000 0.815 421 L CB 1.991 44.078 42.059 0.047 0.000 1.268 421 L HN 0.780 nan 8.230 nan 0.000 0.428 422 A N 1.705 124.714 122.820 0.315 0.000 2.587 422 A HA 0.941 5.261 4.320 0.000 0.000 0.293 422 A C -2.223 175.540 177.584 0.298 0.000 1.087 422 A CA -0.532 51.650 52.037 0.242 0.000 0.692 422 A CB 1.781 20.838 19.000 0.096 0.000 1.291 422 A HN 0.693 nan 8.150 nan 0.000 0.407 423 W N 1.325 122.503 121.300 -0.203 0.000 3.479 423 W HA 0.459 5.119 4.660 0.000 0.000 0.304 423 W C -1.280 174.877 176.519 -0.602 0.000 1.243 423 W CA -1.330 55.748 57.345 -0.446 0.000 1.202 423 W CB 0.641 29.589 29.460 -0.854 0.000 1.346 423 W HN 0.745 nan 8.180 nan 0.000 0.539 424 N N 1.623 119.916 118.700 -0.679 0.000 2.497 424 N HA 0.181 4.921 4.740 0.000 0.000 0.271 424 N C 0.332 175.326 175.510 -0.860 0.000 1.142 424 N CA 0.763 53.047 53.050 -1.277 0.000 0.965 424 N CB 1.338 39.303 38.487 -0.869 0.000 1.077 424 N HN 0.509 nan 8.380 nan 0.000 0.462 425 T N 0.718 114.713 114.554 -0.932 0.000 3.380 425 T HA 0.174 4.524 4.350 0.000 0.000 0.289 425 T C 1.266 175.671 174.700 -0.493 0.000 1.012 425 T CA -0.573 61.132 62.100 -0.659 0.000 0.944 425 T CB -0.020 68.335 68.868 -0.853 0.000 1.172 425 T HN 0.503 nan 8.240 nan 0.000 0.502 426 R N 2.392 122.626 120.500 -0.442 0.000 2.211 426 R HA -0.143 4.197 4.340 0.000 0.000 0.240 426 R C 0.819 177.016 176.300 -0.172 0.000 1.144 426 R CA 2.080 58.005 56.100 -0.291 0.000 0.992 426 R CB -0.251 29.921 30.300 -0.213 0.000 0.869 426 R HN 0.728 nan 8.270 nan 0.000 0.462 427 N N -1.229 117.382 118.700 -0.148 0.000 2.254 427 N HA 0.012 4.752 4.740 0.000 0.000 0.190 427 N C 1.318 176.791 175.510 -0.062 0.000 1.107 427 N CA 0.098 53.104 53.050 -0.074 0.000 0.869 427 N CB 0.297 38.760 38.487 -0.039 0.000 0.983 427 N HN 0.099 nan 8.380 nan 0.000 0.487 428 I N 0.644 121.149 120.570 -0.109 0.000 2.900 428 I HA 0.054 4.224 4.170 0.000 0.000 0.251 428 I C 0.396 176.469 176.117 -0.075 0.000 1.102 428 I CA 0.871 62.122 61.300 -0.082 0.000 1.457 428 I CB -0.147 37.786 38.000 -0.113 0.000 1.285 428 I HN 0.039 nan 8.210 nan 0.000 0.459 429 D N 1.143 121.446 120.400 -0.162 0.000 2.369 429 D HA 0.276 4.916 4.640 0.000 0.000 0.211 429 D C 0.462 176.732 176.300 -0.050 0.000 1.077 429 D CA 0.256 54.213 54.000 -0.072 0.000 0.842 429 D CB 1.103 41.733 40.800 -0.283 0.000 0.947 429 D HN 0.119 nan 8.370 nan 0.000 0.509 430 A N 0.565 123.332 122.820 -0.088 0.000 2.401 430 A HA 0.685 5.005 4.320 0.000 0.000 0.310 430 A C -0.022 177.559 177.584 -0.005 0.000 1.075 430 A CA -0.529 51.499 52.037 -0.015 0.000 0.746 430 A CB 1.567 20.544 19.000 -0.038 0.000 1.277 430 A HN 0.021 nan 8.150 nan 0.000 0.425 431 T N -1.665 112.887 114.554 -0.003 0.000 2.900 431 T HA 0.501 4.851 4.350 0.000 0.000 0.295 431 T C 1.057 175.768 174.700 0.018 0.000 1.044 431 T CA 0.111 62.212 62.100 0.001 0.000 0.995 431 T CB 1.278 70.145 68.868 -0.002 0.000 1.072 431 T HN 1.270 nan 8.240 nan 0.000 0.473 432 S N 0.923 116.655 115.700 0.055 0.000 2.402 432 S HA -0.179 4.291 4.470 0.000 0.000 0.233 432 S C 1.851 176.547 174.600 0.161 0.000 1.030 432 S CA 1.781 60.045 58.200 0.108 0.000 1.003 432 S CB -1.097 62.150 63.200 0.079 0.000 0.813 432 S HN 0.884 nan 8.310 nan 0.000 0.477 433 T N 0.690 115.296 114.554 0.088 0.000 3.065 433 T HA 0.459 4.809 4.350 0.000 0.000 0.252 433 T C 0.623 175.318 174.700 -0.009 0.000 1.099 433 T CA 0.872 63.036 62.100 0.106 0.000 1.063 433 T CB -0.730 68.180 68.868 0.070 0.000 0.948 433 T HN 1.155 nan 8.240 nan 0.000 0.506 434 G N 1.021 109.655 108.800 -0.277 0.000 2.885 434 G HA2 0.002 3.962 3.960 0.000 0.000 0.685 434 G HA3 0.002 3.962 3.960 0.000 0.000 0.685 434 G C -1.018 173.759 174.900 -0.204 0.000 1.216 434 G CA -0.704 43.987 45.100 -0.681 0.000 0.790 434 G HN 0.446 nan 8.290 nan 0.000 0.631 435 N N 0.405 118.952 118.700 -0.255 0.000 2.576 435 N HA 0.609 5.349 4.740 0.000 0.000 0.269 435 N C -0.158 175.307 175.510 -0.075 0.000 1.058 435 N CA -0.759 52.277 53.050 -0.023 0.000 0.860 435 N CB 0.680 39.209 38.487 0.070 0.000 1.249 435 N HN 0.484 nan 8.380 nan 0.000 0.525 436 Y N 1.346 121.641 120.300 -0.007 0.000 2.607 436 Y HA 0.320 4.870 4.550 0.000 0.000 0.266 436 Y C 1.304 177.218 175.900 0.023 0.000 1.178 436 Y CA -0.446 57.661 58.100 0.013 0.000 1.226 436 Y CB 0.170 38.613 38.460 -0.028 0.000 1.144 436 Y HN 0.547 nan 8.280 nan 0.000 0.528 437 N N -0.030 118.724 118.700 0.090 0.000 2.166 437 N HA -0.178 4.562 4.740 0.000 0.000 0.186 437 N C -0.211 175.272 175.510 -0.045 0.000 1.019 437 N CA 0.992 54.012 53.050 -0.050 0.000 0.856 437 N CB -0.406 37.949 38.487 -0.221 0.000 0.993 437 N HN 0.310 nan 8.380 nan 0.000 0.426 438 Y N 2.041 122.501 120.300 0.267 0.000 2.537 438 Y HA 0.060 4.610 4.550 0.000 0.000 0.339 438 Y C 0.974 177.094 175.900 0.367 0.000 1.066 438 Y CA -0.135 58.192 58.100 0.378 0.000 1.357 438 Y CB 0.497 39.289 38.460 0.554 0.000 1.175 438 Y HN -0.205 nan 8.280 nan 0.000 0.525 439 K N 3.993 124.671 120.400 0.464 0.000 2.245 439 K HA 0.594 4.914 4.320 0.000 0.000 0.234 439 K C -1.159 175.633 176.600 0.320 0.000 1.021 439 K CA -1.026 55.402 56.287 0.236 0.000 0.898 439 K CB 2.123 34.676 32.500 0.088 0.000 1.163 439 K HN 0.713 nan 8.250 nan 0.000 0.459 440 Y N -2.626 117.666 120.300 -0.014 0.000 2.624 440 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 440 Y C -1.050 174.842 175.900 -0.012 0.000 1.155 440 Y CA -1.314 56.790 58.100 0.006 0.000 1.046 440 Y CB 1.282 39.623 38.460 -0.199 0.000 1.316 440 Y HN 0.526 nan 8.280 nan 0.000 0.457 441 R N 2.341 122.961 120.500 0.199 0.000 2.265 441 R HA 0.301 4.641 4.340 0.000 0.000 0.319 441 R C -0.802 175.673 176.300 0.292 0.000 1.006 441 R CA -0.536 55.620 56.100 0.093 0.000 0.880 441 R CB 0.488 30.823 30.300 0.058 0.000 1.077 441 R HN 1.016 nan 8.270 nan 0.000 0.454 442 Y N 3.074 123.370 120.300 -0.006 0.000 2.445 442 Y HA 0.409 4.959 4.550 0.000 0.000 0.247 442 Y C -0.847 175.017 175.900 -0.061 0.000 1.129 442 Y CA -0.643 57.529 58.100 0.119 0.000 1.251 442 Y CB 0.718 39.236 38.460 0.098 0.000 1.176 442 Y HN 0.223 nan 8.280 nan 0.000 0.522 443 L N 1.905 122.592 121.223 -0.894 0.000 2.388 443 L HA 0.712 5.052 4.340 0.000 0.000 0.264 443 L C -0.517 175.424 176.870 -1.548 0.000 0.998 443 L CA -1.029 52.968 54.840 -1.406 0.000 0.817 443 L CB 2.642 43.532 42.059 -1.949 0.000 1.338 443 L HN 0.156 nan 8.230 nan 0.000 0.414 444 R N -0.167 119.402 120.500 -1.551 0.000 2.829 444 R HA 0.324 4.664 4.340 0.000 0.000 0.284 444 R C -1.859 174.164 176.300 -0.462 0.000 1.006 444 R CA -0.841 54.700 56.100 -0.932 0.000 0.844 444 R CB 1.422 31.079 30.300 -1.073 0.000 1.309 444 R HN 0.605 nan 8.270 nan 0.000 0.494 445 H N 0.327 119.425 119.070 0.047 0.000 2.673 445 H HA 0.400 4.956 4.556 0.000 0.000 0.293 445 H C 0.188 175.565 175.328 0.081 0.000 1.065 445 H CA 0.429 56.538 56.048 0.101 0.000 1.236 445 H CB 1.281 31.092 29.762 0.081 0.000 1.389 445 H HN 0.944 nan 8.280 nan 0.000 0.481 446 G N 2.800 111.733 108.800 0.223 0.000 2.722 446 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 446 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 446 G C -0.492 174.537 174.900 0.214 0.000 1.282 446 G CA -0.911 44.300 45.100 0.185 0.000 0.817 446 G HN 0.497 nan 8.290 nan 0.000 0.605 447 K N 0.169 120.677 120.400 0.180 0.000 2.120 447 K HA 0.596 4.916 4.320 0.000 0.000 0.245 447 K C 0.901 177.577 176.600 0.126 0.000 1.024 447 K CA -0.477 55.912 56.287 0.169 0.000 0.906 447 K CB 0.639 33.176 32.500 0.061 0.000 1.051 447 K HN 0.426 nan 8.250 nan 0.000 0.491 448 L N 1.747 123.035 121.223 0.109 0.000 2.357 448 L HA 0.322 4.662 4.340 0.000 0.000 0.273 448 L C 0.463 177.350 176.870 0.028 0.000 1.080 448 L CA -0.628 54.262 54.840 0.084 0.000 0.803 448 L CB 0.958 43.076 42.059 0.097 0.000 1.174 448 L HN 0.464 nan 8.230 nan 0.000 0.443 449 R N 1.978 122.503 120.500 0.042 0.000 2.531 449 R HA 0.307 4.647 4.340 0.000 0.000 0.273 449 R C -2.335 173.953 176.300 -0.020 0.000 1.070 449 R CA -1.836 54.276 56.100 0.021 0.000 1.112 449 R CB -0.132 30.205 30.300 0.062 0.000 1.049 449 R HN 0.307 nan 8.270 nan 0.000 0.508 450 P HA -0.146 nan 4.420 nan 0.000 0.263 450 P C -0.500 176.746 177.300 -0.090 0.000 1.168 450 P CA 0.789 63.726 63.100 -0.271 0.000 0.759 450 P CB 0.051 31.652 31.700 -0.165 0.000 0.782 451 F N -1.563 118.308 119.950 -0.132 0.000 3.021 451 F HA -0.280 4.247 4.527 0.000 0.000 0.294 451 F C 1.087 177.104 175.800 0.363 0.000 0.761 451 F CA 0.786 58.815 58.000 0.047 0.000 1.102 451 F CB -1.758 37.304 39.000 0.103 0.000 1.380 451 F HN 0.364 nan 8.300 nan 0.000 0.387 452 E N 1.103 121.503 120.200 0.334 0.000 2.392 452 E HA 0.405 4.755 4.350 0.000 0.000 0.256 452 E C 0.356 177.239 176.600 0.472 0.000 1.145 452 E CA -0.552 56.040 56.400 0.321 0.000 0.929 452 E CB 0.776 30.588 29.700 0.186 0.000 0.998 452 E HN 0.294 nan 8.360 nan 0.000 0.442 453 R N 2.091 122.770 120.500 0.298 0.000 2.531 453 R HA 0.138 4.478 4.340 0.000 0.000 0.293 453 R C -1.892 174.486 176.300 0.130 0.000 1.124 453 R CA -0.539 55.702 56.100 0.235 0.000 0.945 453 R CB 0.965 31.192 30.300 -0.122 0.000 1.195 453 R HN 0.396 nan 8.270 nan 0.000 0.433 454 D N 5.466 125.975 120.400 0.181 0.000 2.349 454 D HA 0.173 4.813 4.640 0.000 0.000 0.232 454 D C 0.579 176.997 176.300 0.198 0.000 1.071 454 D CA -0.587 53.503 54.000 0.149 0.000 0.832 454 D CB 1.222 42.103 40.800 0.135 0.000 1.086 454 D HN 0.677 nan 8.370 nan 0.000 0.504 455 I N 1.276 121.941 120.570 0.159 0.000 3.936 455 I HA 0.263 4.433 4.170 0.000 0.000 0.330 455 I C 0.353 176.592 176.117 0.204 0.000 1.509 455 I CA -0.646 60.806 61.300 0.252 0.000 1.126 455 I CB 0.267 38.340 38.000 0.122 0.000 1.115 455 I HN 0.155 nan 8.210 nan 0.000 0.424 456 S N 1.382 117.162 115.700 0.134 0.000 2.579 456 S HA 0.205 4.675 4.470 0.000 0.000 0.275 456 S C 0.096 174.748 174.600 0.086 0.000 1.345 456 S CA -0.273 57.985 58.200 0.097 0.000 1.031 456 S CB 0.877 64.120 63.200 0.072 0.000 0.892 456 S HN 0.582 nan 8.310 nan 0.000 0.529 457 N N 1.710 120.471 118.700 0.101 0.000 2.752 457 N HA 0.374 5.114 4.740 0.000 0.000 0.260 457 N C -1.862 173.781 175.510 0.222 0.000 1.562 457 N CA -0.372 52.763 53.050 0.142 0.000 0.788 457 N CB 0.969 39.532 38.487 0.126 0.000 1.192 457 N HN 0.463 nan 8.380 nan 0.000 0.503 458 V N 2.706 122.688 119.914 0.113 0.000 2.448 458 V HA 0.551 4.671 4.120 0.000 0.000 0.295 458 V C -1.988 174.021 176.094 -0.142 0.000 1.025 458 V CA -1.870 60.439 62.300 0.016 0.000 0.859 458 V CB 1.774 33.605 31.823 0.013 0.000 0.988 458 V HN 0.431 nan 8.190 nan 0.000 0.431 459 P HA -0.036 nan 4.420 nan 0.000 0.261 459 P C -0.835 176.314 177.300 -0.252 0.000 1.173 459 P CA 0.424 63.134 63.100 -0.650 0.000 0.760 459 P CB 0.091 31.294 31.700 -0.827 0.000 0.783 460 F N 2.998 122.760 119.950 -0.315 0.000 2.397 460 F HA 0.542 5.069 4.527 0.000 0.000 0.331 460 F C 0.218 175.945 175.800 -0.122 0.000 1.090 460 F CA -0.036 57.850 58.000 -0.190 0.000 1.065 460 F CB 1.248 40.120 39.000 -0.212 0.000 1.184 460 F HN 0.173 nan 8.300 nan 0.000 0.499 461 S N 6.189 121.390 115.700 -0.831 0.000 2.575 461 S HA 0.418 4.888 4.470 0.000 0.000 0.278 461 S C -2.137 171.984 174.600 -0.797 0.000 1.139 461 S CA -1.508 56.353 58.200 -0.564 0.000 0.954 461 S CB 1.746 64.754 63.200 -0.321 0.000 1.054 461 S HN 0.483 nan 8.310 nan 0.000 0.483 462 P HA 0.013 nan 4.420 nan 0.000 0.229 462 P C -0.425 176.861 177.300 -0.022 0.000 1.150 462 P CA 0.948 63.999 63.100 -0.082 0.000 0.765 462 P CB -0.348 31.439 31.700 0.144 0.000 0.783 463 D N -1.330 118.988 120.400 -0.136 0.000 2.346 463 D HA 0.261 4.901 4.640 0.000 0.000 0.255 463 D C 0.830 176.996 176.300 -0.223 0.000 1.276 463 D CA -0.508 53.401 54.000 -0.152 0.000 0.941 463 D CB 0.821 41.564 40.800 -0.096 0.000 1.199 463 D HN 0.011 nan 8.370 nan 0.000 0.537 464 G N 3.131 111.718 108.800 -0.354 0.000 2.672 464 G HA2 -0.398 3.562 3.960 0.000 0.000 0.356 464 G HA3 -0.398 3.562 3.960 0.000 0.000 0.356 464 G C -0.028 174.747 174.900 -0.209 0.000 1.312 464 G CA 0.934 45.849 45.100 -0.308 0.000 0.980 464 G HN 0.871 nan 8.290 nan 0.000 0.540 465 K N -0.758 119.547 120.400 -0.159 0.000 7.454 465 K HA -0.139 4.181 4.320 0.000 0.000 0.649 465 K C -2.126 174.393 176.600 -0.134 0.000 2.590 465 K CA 0.493 56.700 56.287 -0.133 0.000 1.946 465 K CB -0.635 31.785 32.500 -0.134 0.000 2.011 465 K HN 0.668 nan 8.250 nan 0.000 0.289 466 P HA 0.153 nan 4.420 nan 0.000 0.272 466 P C -0.263 176.953 177.300 -0.139 0.000 1.254 466 P CA -0.506 62.527 63.100 -0.112 0.000 0.795 466 P CB 0.664 32.313 31.700 -0.085 0.000 1.022 467 c N -1.793 116.712 118.600 -0.158 0.000 3.213 467 c HA 0.709 5.279 4.570 0.000 0.000 0.319 467 c C -0.571 173.415 174.090 -0.173 0.000 1.386 467 c CA -0.059 56.154 56.329 -0.193 0.000 1.494 467 c CB 1.736 44.083 42.510 -0.272 0.000 1.905 467 c HN 0.673 nan 8.230 nan 0.000 0.456 468 T N 2.315 116.764 114.554 -0.174 0.000 3.560 468 T HA 0.181 4.531 4.350 0.000 0.000 0.256 468 T C -2.871 171.766 174.700 -0.106 0.000 0.734 468 T CA -0.289 61.738 62.100 -0.121 0.000 1.407 468 T CB 0.330 69.156 68.868 -0.069 0.000 0.933 468 T HN 0.591 nan 8.240 nan 0.000 0.561 469 P HA 0.168 nan 4.420 nan 0.000 0.266 469 P C -1.872 175.441 177.300 0.022 0.000 1.193 469 P CA -0.681 62.380 63.100 -0.064 0.000 0.770 469 P CB 0.365 32.054 31.700 -0.019 0.000 0.836 470 P HA -0.033 nan 4.420 nan 0.000 0.228 470 P C 0.438 177.706 177.300 -0.052 0.000 1.151 470 P CA 0.644 63.745 63.100 0.002 0.000 0.770 470 P CB -0.292 31.414 31.700 0.011 0.000 0.786 471 A N 0.248 123.023 122.820 -0.075 0.000 2.622 471 A HA -0.080 4.240 4.320 0.000 0.000 0.235 471 A C 0.339 177.828 177.584 -0.158 0.000 1.013 471 A CA 0.354 52.328 52.037 -0.105 0.000 0.765 471 A CB -0.668 18.262 19.000 -0.116 0.000 0.921 471 A HN 0.180 nan 8.150 nan 0.000 0.506 472 L N 2.046 123.188 121.223 -0.135 0.000 2.461 472 L HA 0.150 4.490 4.340 0.000 0.000 0.272 472 L C 0.996 177.722 176.870 -0.241 0.000 1.197 472 L CA 0.287 55.031 54.840 -0.161 0.000 0.836 472 L CB -0.049 41.960 42.059 -0.082 0.000 1.105 472 L HN 0.960 nan 8.230 nan 0.000 0.477 473 N N -0.642 117.839 118.700 -0.365 0.000 2.909 473 N HA -0.175 4.565 4.740 0.000 0.000 0.242 473 N C -0.766 174.361 175.510 -0.637 0.000 0.975 473 N CA 0.947 53.747 53.050 -0.417 0.000 0.921 473 N CB -1.346 37.060 38.487 -0.134 0.000 1.112 473 N HN 0.514 nan 8.380 nan 0.000 0.581 474 c N 1.223 119.384 118.600 -0.733 0.000 2.298 474 c HA 0.619 5.189 4.570 0.000 0.000 0.323 474 c C -0.325 173.369 174.090 -0.660 0.000 1.284 474 c CA -0.625 55.368 56.329 -0.559 0.000 1.577 474 c CB -0.778 41.511 42.510 -0.367 0.000 2.249 474 c HN 0.266 nan 8.230 nan 0.000 0.497 475 Y N -0.331 119.929 120.300 -0.067 0.000 2.545 475 Y HA 0.467 5.017 4.550 0.000 0.000 0.348 475 Y C -0.367 175.450 175.900 -0.137 0.000 1.002 475 Y CA -1.151 56.931 58.100 -0.030 0.000 1.039 475 Y CB 0.674 39.179 38.460 0.075 0.000 1.271 475 Y HN 0.667 nan 8.280 nan 0.000 0.467 476 W N 4.633 126.033 121.300 0.167 0.000 2.356 476 W HA 0.276 4.936 4.660 0.000 0.000 0.311 476 W C -1.493 175.015 176.519 -0.018 0.000 1.328 476 W CA -1.383 55.996 57.345 0.055 0.000 1.251 476 W CB 0.593 30.070 29.460 0.028 0.000 1.280 476 W HN 0.398 nan 8.180 nan 0.000 0.524 477 P HA -0.101 nan 4.420 nan 0.000 0.223 477 P C 0.148 177.376 177.300 -0.121 0.000 1.151 477 P CA 1.169 64.120 63.100 -0.249 0.000 0.787 477 P CB 0.636 32.169 31.700 -0.279 0.000 0.788 478 L N 0.134 121.330 121.223 -0.045 0.000 2.334 478 L HA 0.428 4.768 4.340 0.000 0.000 0.277 478 L C 0.747 177.515 176.870 -0.170 0.000 1.075 478 L CA -0.585 54.135 54.840 -0.201 0.000 0.804 478 L CB 0.872 42.721 42.059 -0.350 0.000 1.174 478 L HN -0.104 nan 8.230 nan 0.000 0.438 479 R N 0.904 121.154 120.500 -0.416 0.000 2.698 479 R HA 0.581 4.921 4.340 0.000 0.000 0.275 479 R C -0.677 175.258 176.300 -0.608 0.000 1.001 479 R CA -0.503 55.294 56.100 -0.506 0.000 0.896 479 R CB 2.038 31.915 30.300 -0.704 0.000 1.218 479 R HN 0.689 nan 8.270 nan 0.000 0.462 480 G N 1.640 110.283 108.800 -0.261 0.000 2.356 480 G HA2 0.184 4.144 3.960 0.000 0.000 0.298 480 G HA3 0.184 4.144 3.960 0.000 0.000 0.298 480 G C -0.187 174.725 174.900 0.021 0.000 1.145 480 G CA -0.373 44.705 45.100 -0.038 0.000 0.850 480 G HN 0.741 nan 8.290 nan 0.000 0.487 481 Y N 2.033 122.351 120.300 0.031 0.000 2.145 481 Y HA 0.028 4.578 4.550 0.000 0.000 0.286 481 Y C 2.251 177.771 175.900 -0.633 0.000 1.145 481 Y CA 1.241 59.188 58.100 -0.255 0.000 1.148 481 Y CB 0.109 38.136 38.460 -0.723 0.000 0.981 481 Y HN 0.807 nan 8.280 nan 0.000 0.507 482 G N 0.585 108.907 108.800 -0.797 0.000 2.460 482 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 482 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 482 G C -0.755 173.690 174.900 -0.758 0.000 0.959 482 G CA -0.335 43.810 45.100 -1.592 0.000 1.330 482 G HN 0.294 nan 8.290 nan 0.000 0.451 483 F N 1.852 121.591 119.950 -0.352 0.000 2.335 483 F HA 0.483 5.010 4.527 0.000 0.000 0.365 483 F C 0.726 176.415 175.800 -0.185 0.000 1.122 483 F CA -0.944 56.972 58.000 -0.141 0.000 1.151 483 F CB 0.732 39.668 39.000 -0.107 0.000 1.282 483 F HN 0.340 nan 8.300 nan 0.000 0.513 484 Y N 0.957 121.321 120.300 0.107 0.000 2.299 484 Y HA 0.119 4.669 4.550 0.000 0.000 0.326 484 Y C 1.560 177.504 175.900 0.073 0.000 1.164 484 Y CA -0.312 57.834 58.100 0.077 0.000 1.234 484 Y CB 1.311 39.801 38.460 0.049 0.000 1.219 484 Y HN 0.463 nan 8.280 nan 0.000 0.497 485 T N -0.180 114.481 114.554 0.177 0.000 3.118 485 T HA -0.067 4.283 4.350 0.000 0.000 0.260 485 T C 1.169 175.923 174.700 0.089 0.000 1.139 485 T CA 1.451 63.608 62.100 0.094 0.000 1.085 485 T CB -0.323 68.575 68.868 0.051 0.000 0.934 485 T HN 0.840 nan 8.240 nan 0.000 0.518 486 T N -0.161 114.465 114.554 0.119 0.000 3.176 486 T HA 0.333 4.683 4.350 0.000 0.000 0.263 486 T C 0.803 175.537 174.700 0.057 0.000 1.021 486 T CA -0.240 61.902 62.100 0.071 0.000 0.905 486 T CB -0.090 68.810 68.868 0.054 0.000 1.057 486 T HN 0.323 nan 8.240 nan 0.000 0.558 487 S N 0.431 116.188 115.700 0.095 0.000 2.661 487 S HA 0.691 5.161 4.470 0.000 0.000 0.265 487 S C 0.865 175.516 174.600 0.085 0.000 1.225 487 S CA -0.526 57.719 58.200 0.074 0.000 0.986 487 S CB 0.404 63.698 63.200 0.156 0.000 1.008 487 S HN 0.499 nan 8.310 nan 0.000 0.565 488 G N -0.516 108.345 108.800 0.103 0.000 2.634 488 G HA2 0.376 4.336 3.960 0.000 0.000 0.255 488 G HA3 0.376 4.336 3.960 0.000 0.000 0.255 488 G C 0.900 175.918 174.900 0.197 0.000 1.205 488 G CA -0.783 44.405 45.100 0.147 0.000 0.884 488 G HN 0.637 nan 8.290 nan 0.000 0.549 489 I N 1.286 121.942 120.570 0.144 0.000 2.226 489 I HA -0.126 4.044 4.170 0.000 0.000 0.245 489 I C 2.813 179.017 176.117 0.145 0.000 1.100 489 I CA 1.786 63.167 61.300 0.136 0.000 1.374 489 I CB -1.246 36.811 38.000 0.096 0.000 1.057 489 I HN 0.594 nan 8.210 nan 0.000 0.413 490 G N -1.184 107.674 108.800 0.097 0.000 2.679 490 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 490 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 490 G C 1.200 175.998 174.900 -0.171 0.000 1.137 490 G CA 0.193 45.252 45.100 -0.067 0.000 0.787 490 G HN 0.377 nan 8.290 nan 0.000 0.534 491 Y N -0.193 120.156 120.300 0.081 0.000 2.481 491 Y HA 0.303 4.853 4.550 0.000 0.000 0.247 491 Y C 1.453 177.494 175.900 0.236 0.000 1.151 491 Y CA -0.540 57.638 58.100 0.129 0.000 1.238 491 Y CB 0.479 38.997 38.460 0.097 0.000 1.179 491 Y HN 0.147 nan 8.280 nan 0.000 0.524 492 Q N 2.414 122.372 119.800 0.264 0.000 2.306 492 Q HA 0.215 4.555 4.340 0.000 0.000 0.241 492 Q C -2.432 173.429 176.000 -0.232 0.000 0.948 492 Q CA -2.207 53.638 55.803 0.070 0.000 0.886 492 Q CB 0.511 29.228 28.738 -0.036 0.000 1.227 492 Q HN -0.018 nan 8.270 nan 0.000 0.457 493 P HA 0.046 nan 4.420 nan 0.000 0.275 493 P C -1.533 175.173 177.300 -0.991 0.000 1.227 493 P CA 0.138 62.314 63.100 -1.540 0.000 0.781 493 P CB 0.455 30.988 31.700 -1.946 0.000 0.906 494 Y N 1.329 121.130 120.300 -0.833 0.000 2.361 494 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 494 Y C 1.054 176.473 175.900 -0.801 0.000 0.965 494 Y CA -0.643 57.020 58.100 -0.727 0.000 1.091 494 Y CB 2.144 40.317 38.460 -0.478 0.000 1.182 494 Y HN 0.149 nan 8.280 nan 0.000 0.450 495 R N 2.423 122.274 120.500 -1.081 0.000 2.340 495 R HA 0.606 4.946 4.340 0.000 0.000 0.300 495 R C -1.187 174.691 176.300 -0.703 0.000 1.069 495 R CA -0.637 54.784 56.100 -1.132 0.000 0.984 495 R CB 1.083 30.161 30.300 -2.038 0.000 1.003 495 R HN 0.340 nan 8.270 nan 0.000 0.459 496 V N 3.816 123.489 119.914 -0.401 0.000 2.656 496 V HA 0.366 4.486 4.120 0.000 0.000 0.307 496 V C -0.336 175.459 176.094 -0.498 0.000 1.051 496 V CA -0.815 61.261 62.300 -0.373 0.000 0.893 496 V CB 2.230 33.838 31.823 -0.359 0.000 0.999 496 V HN 0.436 nan 8.190 nan 0.000 0.426 497 V N 4.891 124.611 119.914 -0.324 0.000 2.540 497 V HA 0.541 4.661 4.120 0.000 0.000 0.302 497 V C -0.501 175.428 176.094 -0.274 0.000 1.035 497 V CA -0.590 61.477 62.300 -0.388 0.000 0.873 497 V CB 2.162 33.603 31.823 -0.637 0.000 0.992 497 V HN 0.591 nan 8.190 nan 0.000 0.428 498 V N 6.382 126.155 119.914 -0.235 0.000 2.325 498 V HA 0.404 4.524 4.120 0.000 0.000 0.280 498 V C -0.148 175.925 176.094 -0.035 0.000 1.016 498 V CA -0.394 61.861 62.300 -0.074 0.000 0.818 498 V CB 1.338 33.185 31.823 0.039 0.000 1.019 498 V HN 0.649 nan 8.190 nan 0.000 0.434 499 L N 3.448 124.616 121.223 -0.091 0.000 2.380 499 L HA 0.531 4.871 4.340 0.000 0.000 0.273 499 L C 0.375 176.997 176.870 -0.414 0.000 1.138 499 L CA 0.299 54.999 54.840 -0.233 0.000 0.832 499 L CB 1.103 42.972 42.059 -0.318 0.000 1.124 499 L HN 0.533 nan 8.230 nan 0.000 0.454 500 S N 2.692 118.124 115.700 -0.448 0.000 2.707 500 S HA 0.589 5.059 4.470 0.000 0.000 0.303 500 S C -0.751 173.576 174.600 -0.456 0.000 1.132 500 S CA -0.560 57.419 58.200 -0.369 0.000 1.046 500 S CB 0.829 64.005 63.200 -0.040 0.000 1.004 500 S HN 0.264 nan 8.310 nan 0.000 0.483 501 F N 2.443 122.413 119.950 0.033 0.000 2.410 501 F HA 0.528 5.055 4.527 0.000 0.000 0.349 501 F C 0.888 176.650 175.800 -0.064 0.000 1.117 501 F CA -0.896 57.093 58.000 -0.017 0.000 1.104 501 F CB 0.838 39.852 39.000 0.024 0.000 1.122 501 F HN 0.562 nan 8.300 nan 0.000 0.483 502 E N 0.000 120.217 120.200 0.029 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 502 E CB 0.000 29.633 29.700 -0.113 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440