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 3p0u_1_B DATA FIRST_RESID 367 DATA SEQUENCE RDQSTPIIEV EGPLLSDTHV TFKLTMPSPM PEYLNVHYIC ESASRLLFLS DATA SEQUENCE MHWARSIPAF QALGQDCNTS LVRACWNELF TLGLAQCAQV MSLSTILAXX DATA SEQUENCE XXXXXXXXXX XXXXXDRIKQ VMEHIWKLQE FCNSMAKLDI DGYEYAYLKA DATA SEQUENCE IVLFSPDHPG LTSTSQIEKF QEAAQMELQD YVQATYSEDT YRLARILVRL DATA SEQUENCE PALRLMSSNI TEELFFTGLI GNVSIDSIIP YIL 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 367 R HA 0.000 nan 4.340 nan 0.000 0.208 367 R C 0.000 176.294 176.300 -0.011 0.000 0.893 367 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 367 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 368 D N 0.044 120.436 120.400 -0.013 0.000 2.227 368 D HA 0.152 4.788 4.640 -0.007 0.000 0.176 368 D C -1.675 174.615 176.300 -0.017 0.000 1.228 368 D CA -0.145 53.847 54.000 -0.014 0.000 1.043 368 D CB 1.447 42.240 40.800 -0.011 0.000 1.758 368 D HN 0.493 nan 8.370 nan 0.000 0.544 369 Q N 1.012 120.799 119.800 -0.022 0.000 2.294 369 Q HA 0.456 4.792 4.340 -0.007 0.000 0.264 369 Q C 0.320 176.302 176.000 -0.032 0.000 0.992 369 Q CA -0.376 55.410 55.803 -0.027 0.000 0.747 369 Q CB 2.003 30.721 28.738 -0.033 0.000 1.262 369 Q HN 0.319 nan 8.270 nan 0.000 0.452 370 S N -0.589 115.094 115.700 -0.027 0.000 2.653 370 S HA 0.260 4.726 4.470 -0.007 0.000 0.259 370 S C 0.399 174.983 174.600 -0.026 0.000 1.076 370 S CA -0.171 58.013 58.200 -0.027 0.000 1.051 370 S CB 0.790 63.979 63.200 -0.019 0.000 0.994 370 S HN 0.364 nan 8.310 nan 0.000 0.552 371 T N 4.008 118.548 114.554 -0.024 0.000 2.879 371 T HA 0.638 4.984 4.350 -0.007 0.000 0.290 371 T C -2.855 171.831 174.700 -0.022 0.000 0.993 371 T CA -0.960 61.128 62.100 -0.021 0.000 0.975 371 T CB 1.934 70.793 68.868 -0.014 0.000 0.981 371 T HN 0.041 nan 8.240 nan 0.000 0.439 372 P HA 0.262 nan 4.420 nan 0.000 0.280 372 P C 0.194 177.485 177.300 -0.015 0.000 1.278 372 P CA -0.556 62.531 63.100 -0.022 0.000 0.787 372 P CB 0.365 32.051 31.700 -0.023 0.000 1.163 373 I N -0.606 119.957 120.570 -0.012 0.000 3.539 373 I HA 0.073 4.239 4.170 -0.007 0.000 0.297 373 I C 0.923 177.036 176.117 -0.006 0.000 1.284 373 I CA 0.898 62.192 61.300 -0.009 0.000 1.355 373 I CB -1.612 36.384 38.000 -0.007 0.000 1.144 373 I HN 0.229 nan 8.210 nan 0.000 0.495 374 I N -3.775 116.791 120.570 -0.007 0.000 4.107 374 I HA 0.421 4.587 4.170 -0.007 0.000 0.211 374 I C 1.063 177.176 176.117 -0.005 0.000 0.718 374 I CA -0.617 60.680 61.300 -0.005 0.000 2.159 374 I CB 0.779 38.776 38.000 -0.004 0.000 1.140 374 I HN -0.129 nan 8.210 nan 0.000 0.403 375 E N 0.687 120.884 120.200 -0.005 0.000 2.256 375 E HA 0.229 4.575 4.350 -0.007 0.000 0.198 375 E C 0.524 177.121 176.600 -0.005 0.000 0.908 375 E CA 0.213 56.611 56.400 -0.004 0.000 0.915 375 E CB 0.860 30.559 29.700 -0.002 0.000 0.890 375 E HN 0.379 nan 8.360 nan 0.000 0.484 376 V N 2.620 122.530 119.914 -0.006 0.000 3.803 376 V HA -0.070 4.046 4.120 -0.007 0.000 0.300 376 V C 0.499 176.586 176.094 -0.012 0.000 1.111 376 V CA 0.681 62.977 62.300 -0.007 0.000 1.189 376 V CB 0.276 32.094 31.823 -0.007 0.000 1.118 376 V HN 0.402 nan 8.190 nan 0.000 0.486 377 E N 0.326 120.518 120.200 -0.014 0.000 2.458 377 E HA 0.572 4.918 4.350 -0.007 0.000 0.278 377 E C -0.580 176.002 176.600 -0.030 0.000 1.004 377 E CA -0.627 55.761 56.400 -0.020 0.000 0.823 377 E CB 1.852 31.544 29.700 -0.014 0.000 1.396 377 E HN 0.841 nan 8.360 nan 0.000 0.463 378 G N 1.808 110.583 108.800 -0.042 0.000 2.675 378 G HA2 0.560 4.516 3.960 -0.007 0.000 0.297 378 G HA3 0.560 4.516 3.960 -0.007 0.000 0.297 378 G C -2.492 172.380 174.900 -0.046 0.000 1.399 378 G CA -1.277 43.783 45.100 -0.067 0.000 0.981 378 G HN 0.338 nan 8.290 nan 0.000 0.519 379 P HA 0.365 nan 4.420 nan 0.000 0.274 379 P C -0.299 177.012 177.300 0.017 0.000 1.231 379 P CA -0.560 62.547 63.100 0.010 0.000 0.790 379 P CB 1.883 33.606 31.700 0.039 0.000 0.951 380 L N 1.656 122.891 121.223 0.020 0.000 2.475 380 L HA 0.206 4.542 4.340 -0.007 0.000 0.253 380 L C 0.970 177.882 176.870 0.070 0.000 1.198 380 L CA -0.612 54.246 54.840 0.029 0.000 0.814 380 L CB -0.412 41.656 42.059 0.015 0.000 1.134 380 L HN 0.335 nan 8.230 nan 0.000 0.478 381 L N -1.109 120.165 121.223 0.085 0.000 2.628 381 L HA 0.005 4.341 4.340 -0.007 0.000 0.292 381 L C 0.761 177.657 176.870 0.043 0.000 1.250 381 L CA 0.189 55.087 54.840 0.098 0.000 0.892 381 L CB -0.082 42.033 42.059 0.092 0.000 1.138 381 L HN 0.618 nan 8.230 nan 0.000 0.502 382 S N 0.286 115.989 115.700 0.005 0.000 2.593 382 S HA -0.055 4.411 4.470 -0.007 0.000 0.217 382 S C 0.391 174.972 174.600 -0.032 0.000 0.966 382 S CA 0.549 58.732 58.200 -0.028 0.000 0.914 382 S CB -0.610 62.549 63.200 -0.069 0.000 0.776 382 S HN 0.984 nan 8.310 nan 0.000 0.523 383 D N 1.659 122.052 120.400 -0.012 0.000 2.828 383 D HA -0.157 4.479 4.640 -0.007 0.000 0.241 383 D C -0.396 175.905 176.300 0.002 0.000 1.142 383 D CA 1.278 55.288 54.000 0.017 0.000 0.755 383 D CB -1.240 39.574 40.800 0.023 0.000 1.014 383 D HN 0.448 nan 8.370 nan 0.000 0.420 384 T N 0.465 114.985 114.554 -0.057 0.000 3.033 384 T HA 0.444 4.790 4.350 -0.007 0.000 0.362 384 T C -1.767 172.721 174.700 -0.355 0.000 1.723 384 T CA -0.528 61.526 62.100 -0.076 0.000 1.110 384 T CB 0.758 69.574 68.868 -0.087 0.000 1.515 384 T HN 0.233 nan 8.240 nan 0.000 0.484 385 H N 2.181 121.309 119.070 0.097 0.000 2.734 385 H HA 0.408 4.960 4.556 -0.007 0.000 0.247 385 H C 0.282 175.638 175.328 0.047 0.000 1.415 385 H CA -0.384 55.709 56.048 0.075 0.000 1.514 385 H CB 0.544 30.400 29.762 0.156 0.000 1.841 385 H HN 0.765 nan 8.280 nan 0.000 0.609 386 V N -0.379 119.592 119.914 0.095 0.000 3.086 386 V HA -0.194 3.922 4.120 -0.007 0.000 0.273 386 V C 1.217 177.371 176.094 0.101 0.000 1.480 386 V CA 1.151 63.505 62.300 0.091 0.000 1.481 386 V CB 0.164 32.037 31.823 0.084 0.000 0.944 386 V HN 0.764 nan 8.190 nan 0.000 0.532 387 T N 2.734 117.344 114.554 0.093 0.000 2.996 387 T HA -0.135 4.211 4.350 -0.007 0.000 0.271 387 T C 1.055 175.820 174.700 0.107 0.000 1.126 387 T CA 1.832 63.977 62.100 0.075 0.000 1.103 387 T CB -0.575 68.336 68.868 0.071 0.000 0.870 387 T HN 0.806 nan 8.240 nan 0.000 0.528 388 F N 2.241 122.188 119.950 -0.005 0.000 2.408 388 F HA 0.017 4.540 4.527 -0.006 0.000 0.300 388 F C 1.230 177.041 175.800 0.018 0.000 1.090 388 F CA 0.718 58.713 58.000 -0.008 0.000 1.427 388 F CB -0.197 38.784 39.000 -0.030 0.000 1.070 388 F HN -0.088 nan 8.300 nan 0.000 0.549 389 K N 0.377 120.715 120.400 -0.103 0.000 2.665 389 K HA 0.169 4.485 4.320 -0.007 0.000 0.214 389 K C 0.853 177.559 176.600 0.178 0.000 1.032 389 K CA 0.214 56.473 56.287 -0.046 0.000 1.198 389 K CB -0.238 32.219 32.500 -0.072 0.000 0.941 389 K HN 0.248 nan 8.250 nan 0.000 0.491 390 L N -0.806 120.413 121.223 -0.006 0.000 2.948 390 L HA 0.146 4.482 4.340 -0.007 0.000 0.259 390 L C -0.055 176.622 176.870 -0.321 0.000 1.136 390 L CA 0.387 55.187 54.840 -0.065 0.000 0.959 390 L CB 0.193 42.230 42.059 -0.036 0.000 1.370 390 L HN -0.079 nan 8.230 nan 0.000 0.552 391 T N 2.961 117.357 114.554 -0.264 0.000 2.738 391 T HA 0.289 4.635 4.350 -0.007 0.000 0.294 391 T C 0.691 175.195 174.700 -0.326 0.000 0.914 391 T CA 0.484 62.421 62.100 -0.271 0.000 1.052 391 T CB 0.464 69.243 68.868 -0.148 0.000 0.897 391 T HN 0.010 nan 8.240 nan 0.000 0.522 392 M N 5.978 125.302 119.600 -0.460 0.000 2.488 392 M HA 0.229 4.705 4.480 -0.007 0.000 0.204 392 M C -2.430 173.717 176.300 -0.256 0.000 0.969 392 M CA -1.572 53.502 55.300 -0.377 0.000 0.720 392 M CB 1.403 33.672 32.600 -0.553 0.000 1.427 392 M HN 0.277 nan 8.290 nan 0.000 0.427 393 P HA 0.248 nan 4.420 nan 0.000 0.295 393 P C -0.652 176.624 177.300 -0.040 0.000 1.354 393 P CA -0.209 62.839 63.100 -0.086 0.000 0.814 393 P CB 0.760 32.429 31.700 -0.052 0.000 0.935 394 S N 4.322 119.999 115.700 -0.038 0.000 2.399 394 S HA 0.350 4.816 4.470 -0.007 0.000 0.301 394 S C -1.835 172.778 174.600 0.021 0.000 1.093 394 S CA -1.337 56.863 58.200 -0.000 0.000 1.077 394 S CB -0.086 63.106 63.200 -0.015 0.000 0.980 394 S HN 0.331 nan 8.310 nan 0.000 0.494 395 P HA 0.163 nan 4.420 nan 0.000 0.273 395 P C -0.520 176.822 177.300 0.070 0.000 1.319 395 P CA -0.024 63.107 63.100 0.051 0.000 0.885 395 P CB 0.327 32.060 31.700 0.056 0.000 1.015 396 M N 4.039 123.682 119.600 0.071 0.000 2.368 396 M HA 0.282 4.758 4.480 -0.007 0.000 0.311 396 M C -1.289 175.092 176.300 0.135 0.000 1.168 396 M CA -1.793 53.569 55.300 0.103 0.000 1.044 396 M CB 0.569 33.229 32.600 0.100 0.000 1.506 396 M HN 0.189 nan 8.290 nan 0.000 0.475 397 P HA -0.070 nan 4.420 nan 0.000 0.317 397 P C -0.333 177.056 177.300 0.149 0.000 1.427 397 P CA 0.660 63.888 63.100 0.213 0.000 0.820 397 P CB 0.369 32.297 31.700 0.381 0.000 1.894 398 E N -4.339 115.931 120.200 0.117 0.000 2.652 398 E HA 0.140 4.486 4.350 -0.007 0.000 0.197 398 E C 0.481 177.125 176.600 0.074 0.000 0.936 398 E CA -0.062 56.378 56.400 0.068 0.000 1.638 398 E CB -0.599 29.114 29.700 0.021 0.000 1.884 398 E HN 0.356 nan 8.360 nan 0.000 1.005 399 Y N 0.671 120.870 120.300 -0.169 0.000 2.330 399 Y HA 0.317 4.863 4.550 -0.006 0.000 0.387 399 Y C 0.600 176.303 175.900 -0.329 0.000 1.365 399 Y CA -1.323 56.640 58.100 -0.230 0.000 1.828 399 Y CB 0.468 38.794 38.460 -0.225 0.000 1.696 399 Y HN 0.039 nan 8.280 nan 0.000 0.616 400 L N 0.833 121.792 121.223 -0.441 0.000 2.540 400 L HA 0.073 4.409 4.340 -0.007 0.000 0.215 400 L C -0.510 176.060 176.870 -0.500 0.000 1.204 400 L CA 0.044 54.617 54.840 -0.446 0.000 0.841 400 L CB 0.102 41.849 42.059 -0.521 0.000 1.420 400 L HN 0.506 nan 8.230 nan 0.000 0.519 401 N N -0.292 118.258 118.700 -0.249 0.000 3.034 401 N HA 0.242 4.978 4.740 -0.007 0.000 0.265 401 N C -0.003 175.517 175.510 0.017 0.000 1.166 401 N CA -0.074 52.958 53.050 -0.030 0.000 1.081 401 N CB 0.546 39.074 38.487 0.067 0.000 1.378 401 N HN 0.405 nan 8.380 nan 0.000 0.520 402 V N 0.737 120.673 119.914 0.037 0.000 5.049 402 V HA 0.089 4.205 4.120 -0.007 0.000 0.272 402 V C 0.517 176.753 176.094 0.237 0.000 1.299 402 V CA 0.247 62.614 62.300 0.111 0.000 0.684 402 V CB 0.485 32.356 31.823 0.079 0.000 1.251 402 V HN 0.512 nan 8.190 nan 0.000 0.380 403 H N -0.598 118.549 119.070 0.129 0.000 2.660 403 H HA 0.199 4.751 4.556 -0.007 0.000 0.310 403 H C 0.661 176.088 175.328 0.164 0.000 1.080 403 H CA 0.419 56.535 56.048 0.113 0.000 1.145 403 H CB -0.551 29.252 29.762 0.068 0.000 1.432 403 H HN 0.633 nan 8.280 nan 0.000 0.542 404 Y N -0.531 119.808 120.300 0.065 0.000 2.583 404 Y HA -0.008 4.537 4.550 -0.007 0.000 0.293 404 Y C 1.654 177.570 175.900 0.027 0.000 1.157 404 Y CA 0.141 58.281 58.100 0.068 0.000 1.315 404 Y CB -0.840 37.670 38.460 0.085 0.000 1.021 404 Y HN 0.354 nan 8.280 nan 0.000 0.536 405 I N -1.730 118.648 120.570 -0.320 0.000 2.361 405 I HA -0.207 3.959 4.170 -0.007 0.000 0.251 405 I C 2.464 178.431 176.117 -0.250 0.000 1.133 405 I CA 1.457 62.520 61.300 -0.395 0.000 1.413 405 I CB -1.338 36.486 38.000 -0.294 0.000 1.073 405 I HN 0.364 nan 8.210 nan 0.000 0.424 406 C N 1.627 120.819 119.300 -0.180 0.000 2.422 406 C HA -0.159 4.297 4.460 -0.007 0.000 0.279 406 C C 2.812 177.801 174.990 -0.001 0.000 1.305 406 C CA 1.746 60.711 59.018 -0.089 0.000 1.757 406 C CB -0.895 26.878 27.740 0.055 0.000 1.962 406 C HN 0.696 nan 8.230 nan 0.000 0.499 407 E N 0.991 121.198 120.200 0.013 0.000 2.046 407 E HA -0.091 4.255 4.350 -0.007 0.000 0.190 407 E C 2.326 178.946 176.600 0.034 0.000 0.982 407 E CA 2.049 58.495 56.400 0.077 0.000 0.800 407 E CB -0.401 29.374 29.700 0.125 0.000 0.756 407 E HN 0.612 nan 8.360 nan 0.000 0.449 408 S N 0.366 115.998 115.700 -0.112 0.000 2.359 408 S HA -0.210 4.256 4.470 -0.007 0.000 0.224 408 S C 2.024 176.627 174.600 0.005 0.000 1.035 408 S CA 1.186 59.329 58.200 -0.096 0.000 1.018 408 S CB -0.683 62.360 63.200 -0.262 0.000 0.876 408 S HN 0.517 nan 8.310 nan 0.000 0.448 409 A N 1.373 124.175 122.820 -0.030 0.000 1.873 409 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 409 A C 2.375 180.099 177.584 0.233 0.000 1.193 409 A CA 2.240 54.268 52.037 -0.014 0.000 0.629 409 A CB -1.076 17.504 19.000 -0.700 0.000 0.826 409 A HN 0.472 nan 8.150 nan 0.000 0.447 410 S N -1.082 114.753 115.700 0.226 0.000 2.368 410 S HA -0.125 4.341 4.470 -0.007 0.000 0.224 410 S C 2.076 176.711 174.600 0.058 0.000 1.029 410 S CA 1.431 59.651 58.200 0.034 0.000 0.988 410 S CB -0.324 62.916 63.200 0.066 0.000 0.838 410 S HN 0.544 nan 8.310 nan 0.000 0.462 411 R N 0.915 121.540 120.500 0.209 0.000 2.117 411 R HA -0.053 4.282 4.340 -0.007 0.000 0.243 411 R C 2.061 178.478 176.300 0.196 0.000 1.143 411 R CA 1.022 57.264 56.100 0.238 0.000 0.968 411 R CB -0.620 29.774 30.300 0.157 0.000 0.863 411 R HN 0.345 nan 8.270 nan 0.000 0.444 412 L N -0.603 120.728 121.223 0.181 0.000 2.127 412 L HA 0.060 4.396 4.340 -0.007 0.000 0.203 412 L C 1.782 178.798 176.870 0.243 0.000 1.080 412 L CA 1.285 56.234 54.840 0.183 0.000 0.768 412 L CB -0.767 41.383 42.059 0.151 0.000 0.924 412 L HN 0.223 nan 8.230 nan 0.000 0.444 413 L N -0.747 120.624 121.223 0.247 0.000 1.989 413 L HA -0.207 4.129 4.340 -0.007 0.000 0.211 413 L C 2.265 179.089 176.870 -0.077 0.000 1.071 413 L CA 2.070 56.921 54.840 0.018 0.000 0.749 413 L CB -1.009 40.802 42.059 -0.413 0.000 0.890 413 L HN 0.214 nan 8.230 nan 0.000 0.431 414 F N -1.036 118.907 119.950 -0.012 0.000 2.186 414 F HA -0.135 4.388 4.527 -0.006 0.000 0.299 414 F C 2.270 178.019 175.800 -0.085 0.000 1.090 414 F CA 1.336 59.255 58.000 -0.135 0.000 1.307 414 F CB -1.123 37.850 39.000 -0.045 0.000 1.019 414 F HN 0.169 nan 8.300 nan 0.000 0.489 415 L N -0.402 120.968 121.223 0.246 0.000 2.017 415 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 415 L C 2.398 179.377 176.870 0.182 0.000 1.073 415 L CA 1.819 56.789 54.840 0.216 0.000 0.745 415 L CB -1.211 40.938 42.059 0.150 0.000 0.894 415 L HN -0.021 nan 8.230 nan 0.000 0.432 416 S N -0.428 115.350 115.700 0.129 0.000 2.365 416 S HA -0.251 4.215 4.470 -0.007 0.000 0.225 416 S C 1.929 176.617 174.600 0.148 0.000 1.039 416 S CA 2.214 60.484 58.200 0.117 0.000 1.033 416 S CB -0.407 62.867 63.200 0.124 0.000 0.887 416 S HN 0.485 nan 8.310 nan 0.000 0.447 417 M N 0.138 119.771 119.600 0.055 0.000 2.229 417 M HA -0.081 4.395 4.480 -0.007 0.000 0.264 417 M C 1.923 178.214 176.300 -0.016 0.000 1.063 417 M CA 1.148 56.435 55.300 -0.022 0.000 1.114 417 M CB -0.400 32.137 32.600 -0.106 0.000 1.387 417 M HN 0.300 nan 8.290 nan 0.000 0.420 418 H N -1.909 117.215 119.070 0.089 0.000 2.462 418 H HA -0.135 4.417 4.556 -0.007 0.000 0.292 418 H C 1.636 176.991 175.328 0.044 0.000 1.049 418 H CA 1.112 57.192 56.048 0.052 0.000 1.334 418 H CB -0.454 29.356 29.762 0.080 0.000 1.404 418 H HN 0.591 nan 8.280 nan 0.000 0.544 419 W N 1.711 123.016 121.300 0.008 0.000 2.358 419 W HA -0.111 4.545 4.660 -0.006 0.000 0.303 419 W C 2.546 178.978 176.519 -0.145 0.000 1.208 419 W CA 2.209 59.501 57.345 -0.088 0.000 1.274 419 W CB -0.191 29.209 29.460 -0.101 0.000 1.138 419 W HN 0.103 nan 8.180 nan 0.000 0.515 420 A N 0.378 123.197 122.820 -0.001 0.000 2.067 420 A HA -0.120 4.196 4.320 -0.007 0.000 0.219 420 A C 2.040 179.087 177.584 -0.894 0.000 1.158 420 A CA 1.559 53.321 52.037 -0.459 0.000 0.661 420 A CB -0.746 18.027 19.000 -0.378 0.000 0.801 420 A HN 0.460 nan 8.150 nan 0.000 0.452 421 R N 0.074 120.230 120.500 -0.573 0.000 2.210 421 R HA -0.054 4.282 4.340 -0.007 0.000 0.203 421 R C 2.289 178.516 176.300 -0.122 0.000 1.010 421 R CA 1.300 57.181 56.100 -0.364 0.000 1.008 421 R CB -0.160 30.101 30.300 -0.065 0.000 0.923 421 R HN 0.613 nan 8.270 nan 0.000 0.469 422 S N 0.656 116.259 115.700 -0.161 0.000 2.382 422 S HA -0.113 4.353 4.470 -0.007 0.000 0.228 422 S C 1.207 175.756 174.600 -0.085 0.000 1.027 422 S CA 0.270 58.438 58.200 -0.052 0.000 0.991 422 S CB -0.309 62.902 63.200 0.019 0.000 0.823 422 S HN 0.265 nan 8.310 nan 0.000 0.469 423 I N 4.213 124.642 120.570 -0.234 0.000 2.662 423 I HA 0.176 4.342 4.170 -0.007 0.000 0.285 423 I C -1.672 174.471 176.117 0.044 0.000 1.161 423 I CA -2.047 59.183 61.300 -0.116 0.000 1.415 423 I CB 0.922 38.805 38.000 -0.195 0.000 1.385 423 I HN 0.042 nan 8.210 nan 0.000 0.552 424 P HA -0.151 nan 4.420 nan 0.000 0.214 424 P C 1.489 178.777 177.300 -0.021 0.000 1.163 424 P CA 2.295 65.393 63.100 -0.003 0.000 0.889 424 P CB 0.112 31.774 31.700 -0.063 0.000 0.790 425 A N -1.475 121.232 122.820 -0.188 0.000 2.009 425 A HA -0.267 4.049 4.320 -0.007 0.000 0.222 425 A C 2.110 179.635 177.584 -0.098 0.000 1.175 425 A CA 1.738 53.443 52.037 -0.554 0.000 0.651 425 A CB -1.913 16.213 19.000 -1.456 0.000 0.815 425 A HN 0.147 nan 8.150 nan 0.000 0.459 426 F N 0.282 120.273 119.950 0.068 0.000 2.031 426 F HA -0.213 4.309 4.527 -0.007 0.000 0.295 426 F C 2.675 178.569 175.800 0.157 0.000 1.133 426 F CA 2.403 60.542 58.000 0.232 0.000 1.188 426 F CB -0.509 38.580 39.000 0.148 0.000 0.974 426 F HN 0.307 nan 8.300 nan 0.000 0.473 427 Q N -0.060 119.903 119.800 0.272 0.000 2.096 427 Q HA -0.202 4.134 4.340 -0.007 0.000 0.204 427 Q C 2.376 178.417 176.000 0.068 0.000 0.982 427 Q CA 1.442 57.334 55.803 0.148 0.000 0.850 427 Q CB -0.612 28.216 28.738 0.150 0.000 0.901 427 Q HN 0.546 nan 8.270 nan 0.000 0.422 428 A N 0.917 123.787 122.820 0.085 0.000 2.032 428 A HA -0.162 4.154 4.320 -0.007 0.000 0.221 428 A C 1.771 179.421 177.584 0.110 0.000 1.165 428 A CA 0.865 52.958 52.037 0.092 0.000 0.645 428 A CB -0.479 18.588 19.000 0.111 0.000 0.807 428 A HN 0.337 nan 8.150 nan 0.000 0.453 429 L N -0.103 121.191 121.223 0.119 0.000 2.855 429 L HA 0.326 4.662 4.340 -0.007 0.000 0.257 429 L C 1.101 177.973 176.870 0.003 0.000 1.206 429 L CA 0.807 55.707 54.840 0.100 0.000 1.042 429 L CB -1.239 40.902 42.059 0.136 0.000 1.321 429 L HN 0.698 nan 8.230 nan 0.000 0.417 430 G N -0.782 108.023 108.800 0.008 0.000 2.642 430 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.231 430 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.231 430 G C 0.156 175.039 174.900 -0.028 0.000 1.338 430 G CA 0.290 45.387 45.100 -0.005 0.000 0.883 430 G HN 0.288 nan 8.290 nan 0.000 0.570 431 Q N -1.504 118.286 119.800 -0.017 0.000 2.586 431 Q HA 0.049 4.384 4.340 -0.007 0.000 0.243 431 Q C 2.033 178.027 176.000 -0.010 0.000 0.846 431 Q CA 0.961 56.759 55.803 -0.009 0.000 0.959 431 Q CB 0.152 28.901 28.738 0.018 0.000 1.227 431 Q HN 0.647 nan 8.270 nan 0.000 0.611 432 D N 0.738 121.137 120.400 -0.002 0.000 2.106 432 D HA -0.186 4.450 4.640 -0.007 0.000 0.191 432 D C 1.868 178.164 176.300 -0.006 0.000 0.997 432 D CA 1.386 55.388 54.000 0.004 0.000 0.834 432 D CB -0.222 40.583 40.800 0.009 0.000 0.956 432 D HN 0.265 nan 8.370 nan 0.000 0.448 433 C N 1.216 120.502 119.300 -0.023 0.000 2.413 433 C HA -0.149 4.307 4.460 -0.007 0.000 0.276 433 C C 2.476 177.417 174.990 -0.082 0.000 1.248 433 C CA 0.610 59.610 59.018 -0.030 0.000 1.742 433 C CB -1.262 26.462 27.740 -0.026 0.000 2.017 433 C HN 0.261 nan 8.230 nan 0.000 0.481 434 N N 0.809 119.397 118.700 -0.186 0.000 2.007 434 N HA -0.135 4.601 4.740 -0.007 0.000 0.197 434 N C 1.622 177.133 175.510 0.001 0.000 1.050 434 N CA 2.442 55.288 53.050 -0.340 0.000 0.856 434 N CB -1.145 37.156 38.487 -0.310 0.000 1.050 434 N HN 0.743 nan 8.380 nan 0.000 0.423 435 T N -2.754 111.830 114.554 0.050 0.000 3.509 435 T HA 0.220 4.565 4.350 -0.007 0.000 0.250 435 T C 1.193 175.933 174.700 0.067 0.000 1.076 435 T CA 0.385 62.540 62.100 0.093 0.000 0.966 435 T CB 0.021 68.934 68.868 0.075 0.000 1.046 435 T HN 0.071 nan 8.240 nan 0.000 0.591 436 S N -0.954 114.782 115.700 0.061 0.000 2.882 436 S HA 0.249 4.715 4.470 -0.007 0.000 0.258 436 S C 1.172 175.807 174.600 0.057 0.000 1.081 436 S CA -0.241 57.989 58.200 0.050 0.000 0.886 436 S CB -0.079 63.144 63.200 0.037 0.000 0.855 436 S HN 0.315 nan 8.310 nan 0.000 0.467 437 L N 2.166 123.434 121.223 0.076 0.000 2.023 437 L HA 0.257 4.593 4.340 -0.007 0.000 0.205 437 L C 2.391 179.321 176.870 0.101 0.000 1.073 437 L CA 2.017 56.915 54.840 0.097 0.000 0.745 437 L CB -0.862 41.272 42.059 0.125 0.000 0.900 437 L HN 0.303 nan 8.230 nan 0.000 0.435 438 V N -0.082 119.948 119.914 0.192 0.000 2.427 438 V HA -0.245 3.871 4.120 -0.007 0.000 0.248 438 V C 2.670 178.870 176.094 0.177 0.000 1.051 438 V CA 1.907 64.326 62.300 0.199 0.000 1.048 438 V CB -0.514 31.458 31.823 0.249 0.000 0.666 438 V HN 0.627 nan 8.190 nan 0.000 0.456 439 R N -0.216 120.366 120.500 0.137 0.000 2.328 439 R HA 0.052 4.388 4.340 -0.007 0.000 0.207 439 R C 1.585 177.974 176.300 0.148 0.000 1.056 439 R CA 1.142 57.325 56.100 0.138 0.000 1.016 439 R CB -0.239 30.103 30.300 0.069 0.000 0.872 439 R HN 0.613 nan 8.270 nan 0.000 0.471 440 A N -0.896 121.936 122.820 0.020 0.000 2.431 440 A HA 0.104 4.420 4.320 -0.007 0.000 0.239 440 A C 1.294 178.663 177.584 -0.359 0.000 1.230 440 A CA 0.133 52.054 52.037 -0.193 0.000 0.928 440 A CB 0.150 18.947 19.000 -0.339 0.000 1.006 440 A HN 0.596 nan 8.150 nan 0.000 0.520 441 C N -3.216 115.992 119.300 -0.153 0.000 3.865 441 C HA 0.244 4.700 4.460 -0.007 0.000 0.297 441 C C 1.915 176.838 174.990 -0.112 0.000 1.758 441 C CA -0.156 58.762 59.018 -0.166 0.000 1.778 441 C CB -1.667 26.034 27.740 -0.065 0.000 3.158 441 C HN 0.772 nan 8.230 nan 0.000 0.598 442 W N 3.225 124.489 121.300 -0.060 0.000 2.305 442 W HA -0.260 4.396 4.660 -0.006 0.000 0.308 442 W C 1.647 178.163 176.519 -0.004 0.000 1.226 442 W CA 1.756 59.074 57.345 -0.045 0.000 1.253 442 W CB -1.450 27.950 29.460 -0.100 0.000 1.146 442 W HN 0.549 nan 8.180 nan 0.000 0.507 443 N N 1.033 119.020 118.700 -1.187 0.000 2.120 443 N HA -0.228 4.508 4.740 -0.007 0.000 0.188 443 N C 1.761 177.040 175.510 -0.384 0.000 1.024 443 N CA 2.520 54.893 53.050 -1.129 0.000 0.852 443 N CB -0.549 37.172 38.487 -1.276 0.000 1.003 443 N HN 0.360 nan 8.380 nan 0.000 0.424 444 E N -0.145 119.867 120.200 -0.313 0.000 2.031 444 E HA -0.146 4.200 4.350 -0.007 0.000 0.193 444 E C 1.995 178.531 176.600 -0.108 0.000 0.994 444 E CA 1.244 57.533 56.400 -0.185 0.000 0.800 444 E CB -0.140 29.488 29.700 -0.120 0.000 0.752 444 E HN 0.393 nan 8.360 nan 0.000 0.447 445 L N 0.015 121.214 121.223 -0.039 0.000 2.017 445 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 445 L C 2.494 179.374 176.870 0.016 0.000 1.073 445 L CA 1.086 55.922 54.840 -0.007 0.000 0.745 445 L CB -0.501 41.589 42.059 0.051 0.000 0.894 445 L HN 0.179 nan 8.230 nan 0.000 0.432 446 F N 0.959 120.874 119.950 -0.059 0.000 2.202 446 F HA -0.223 4.300 4.527 -0.007 0.000 0.301 446 F C 2.355 178.075 175.800 -0.133 0.000 1.082 446 F CA 1.945 59.917 58.000 -0.046 0.000 1.313 446 F CB -0.349 38.710 39.000 0.097 0.000 1.024 446 F HN -0.045 nan 8.300 nan 0.000 0.495 447 T N 0.889 115.356 114.554 -0.145 0.000 2.851 447 T HA -0.101 4.245 4.350 -0.007 0.000 0.262 447 T C 1.859 176.445 174.700 -0.189 0.000 1.043 447 T CA 1.055 62.994 62.100 -0.268 0.000 1.140 447 T CB -0.491 68.211 68.868 -0.276 0.000 0.872 447 T HN 0.130 nan 8.240 nan 0.000 0.446 448 L N 1.732 122.887 121.223 -0.113 0.000 1.990 448 L HA 0.020 4.356 4.340 -0.007 0.000 0.213 448 L C 2.665 179.467 176.870 -0.114 0.000 1.072 448 L CA 1.962 56.825 54.840 0.038 0.000 0.755 448 L CB -1.308 40.757 42.059 0.009 0.000 0.889 448 L HN 0.373 nan 8.230 nan 0.000 0.432 449 G N -1.689 106.961 108.800 -0.249 0.000 2.534 449 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.217 449 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.217 449 G C 1.524 176.187 174.900 -0.395 0.000 1.128 449 G CA 0.542 45.431 45.100 -0.351 0.000 0.784 449 G HN 0.343 nan 8.290 nan 0.000 0.542 450 L N 1.036 121.999 121.223 -0.433 0.000 2.376 450 L HA 0.316 4.652 4.340 -0.007 0.000 0.219 450 L C 2.527 179.244 176.870 -0.255 0.000 1.133 450 L CA 1.044 55.604 54.840 -0.467 0.000 0.816 450 L CB -0.157 41.535 42.059 -0.611 0.000 0.933 450 L HN 0.165 nan 8.230 nan 0.000 0.449 451 A N -0.718 121.999 122.820 -0.171 0.000 2.324 451 A HA 0.019 4.335 4.320 -0.007 0.000 0.240 451 A C 0.921 178.373 177.584 -0.219 0.000 1.347 451 A CA -0.016 51.964 52.037 -0.096 0.000 1.036 451 A CB -0.744 18.305 19.000 0.082 0.000 0.917 451 A HN 0.465 nan 8.150 nan 0.000 0.519 452 Q N 0.011 119.656 119.800 -0.259 0.000 2.965 452 Q HA 0.167 4.502 4.340 -0.007 0.000 0.288 452 Q C -1.308 174.606 176.000 -0.143 0.000 0.974 452 Q CA -0.325 55.343 55.803 -0.225 0.000 0.849 452 Q CB 0.316 28.886 28.738 -0.280 0.000 1.280 452 Q HN 0.290 nan 8.270 nan 0.000 0.441 453 C N 2.543 121.785 119.300 -0.096 0.000 2.518 453 C HA 0.497 4.953 4.460 -0.007 0.000 0.456 453 C C 1.398 176.363 174.990 -0.042 0.000 1.016 453 C CA 0.326 59.304 59.018 -0.065 0.000 1.210 453 C CB -1.358 26.356 27.740 -0.044 0.000 1.542 453 C HN 0.739 nan 8.230 nan 0.000 0.545 454 A N 4.199 126.991 122.820 -0.047 0.000 2.302 454 A HA 0.149 4.465 4.320 -0.007 0.000 0.219 454 A C 1.126 178.707 177.584 -0.005 0.000 1.243 454 A CA 0.154 52.177 52.037 -0.023 0.000 0.856 454 A CB -0.121 18.861 19.000 -0.030 0.000 0.893 454 A HN 0.909 nan 8.150 nan 0.000 0.491 455 Q N -0.863 118.932 119.800 -0.009 0.000 2.633 455 Q HA 0.680 5.016 4.340 -0.007 0.000 0.208 455 Q C -0.176 175.842 176.000 0.029 0.000 1.010 455 Q CA -0.639 55.173 55.803 0.015 0.000 0.982 455 Q CB 0.629 29.360 28.738 -0.011 0.000 1.334 455 Q HN 0.064 nan 8.270 nan 0.000 0.508 456 V N -1.042 118.905 119.914 0.054 0.000 4.862 456 V HA 0.300 4.416 4.120 -0.007 0.000 0.277 456 V C 0.476 176.596 176.094 0.043 0.000 1.408 456 V CA -1.021 61.313 62.300 0.057 0.000 0.789 456 V CB 0.425 32.302 31.823 0.091 0.000 1.327 456 V HN 0.694 nan 8.190 nan 0.000 0.433 457 M N 1.687 121.314 119.600 0.045 0.000 3.561 457 M HA 0.265 4.741 4.480 -0.007 0.000 0.230 457 M C 0.969 177.288 176.300 0.031 0.000 1.387 457 M CA 0.050 55.369 55.300 0.032 0.000 1.570 457 M CB -0.385 32.229 32.600 0.024 0.000 1.057 457 M HN 0.693 nan 8.290 nan 0.000 0.607 458 S N 0.487 116.205 115.700 0.029 0.000 2.607 458 S HA 0.100 4.565 4.470 -0.007 0.000 0.224 458 S C 1.368 175.937 174.600 -0.053 0.000 0.969 458 S CA 0.235 58.433 58.200 -0.003 0.000 0.927 458 S CB 0.252 63.452 63.200 0.001 0.000 0.772 458 S HN 0.512 nan 8.310 nan 0.000 0.533 459 L N 2.170 123.382 121.223 -0.019 0.000 2.645 459 L HA 0.188 4.524 4.340 -0.007 0.000 0.234 459 L C 1.176 178.028 176.870 -0.031 0.000 1.165 459 L CA 0.494 55.315 54.840 -0.032 0.000 0.944 459 L CB -1.336 40.735 42.059 0.019 0.000 1.149 459 L HN 0.285 nan 8.230 nan 0.000 0.446 460 S N -2.323 113.356 115.700 -0.035 0.000 2.671 460 S HA -0.003 4.463 4.470 -0.007 0.000 0.220 460 S C 0.959 175.537 174.600 -0.036 0.000 0.951 460 S CA -0.263 57.924 58.200 -0.022 0.000 0.932 460 S CB -0.728 62.466 63.200 -0.010 0.000 0.777 460 S HN 0.363 nan 8.310 nan 0.000 0.508 461 T N 4.818 119.329 114.554 -0.072 0.000 2.640 461 T HA 0.113 4.459 4.350 -0.007 0.000 0.252 461 T C 0.647 175.324 174.700 -0.038 0.000 1.038 461 T CA 0.287 62.338 62.100 -0.082 0.000 1.307 461 T CB -0.986 67.796 68.868 -0.143 0.000 1.014 461 T HN 0.500 nan 8.240 nan 0.000 0.523 462 I N 1.130 121.687 120.570 -0.021 0.000 3.660 462 I HA 0.660 4.826 4.170 -0.007 0.000 0.285 462 I C 0.661 176.777 176.117 -0.002 0.000 1.266 462 I CA -2.010 59.286 61.300 -0.006 0.000 0.987 462 I CB 0.161 38.159 38.000 -0.002 0.000 1.417 462 I HN 0.393 nan 8.210 nan 0.000 0.590 463 L N 0.223 121.448 121.223 0.002 0.000 4.461 463 L HA 0.003 4.339 4.340 -0.007 0.000 0.562 463 L C -0.165 176.707 176.870 0.004 0.000 1.193 463 L CA 0.995 55.836 54.840 0.003 0.000 0.524 463 L CB -0.908 41.152 42.059 0.003 0.000 0.524 463 L HN 0.909 nan 8.230 nan 0.000 1.102 483 R N 1.146 121.647 120.500 0.002 0.000 2.854 483 R HA 0.488 4.824 4.340 -0.007 0.000 0.271 483 R C 0.802 177.103 176.300 0.002 0.000 0.994 483 R CA -0.794 55.308 56.100 0.002 0.000 0.945 483 R CB 1.583 31.885 30.300 0.003 0.000 1.194 483 R HN 0.298 nan 8.270 nan 0.000 0.476 484 I N 1.029 121.600 120.570 0.003 0.000 3.228 484 I HA 0.052 4.218 4.170 -0.007 0.000 0.279 484 I C -0.069 176.051 176.117 0.004 0.000 1.221 484 I CA 0.425 61.726 61.300 0.002 0.000 1.458 484 I CB -0.305 37.697 38.000 0.003 0.000 1.105 484 I HN 0.720 nan 8.210 nan 0.000 0.445 485 K N 1.702 122.106 120.400 0.007 0.000 3.619 485 K HA -0.233 4.083 4.320 -0.007 0.000 0.275 485 K C 1.315 177.926 176.600 0.018 0.000 0.993 485 K CA 0.920 57.214 56.287 0.011 0.000 0.787 485 K CB -1.278 31.227 32.500 0.008 0.000 1.431 485 K HN 0.650 nan 8.250 nan 0.000 0.451 486 Q N -0.469 119.344 119.800 0.023 0.000 2.297 486 Q HA -0.086 4.250 4.340 -0.007 0.000 0.204 486 Q C 1.408 177.448 176.000 0.067 0.000 0.962 486 Q CA 1.337 57.163 55.803 0.038 0.000 0.879 486 Q CB 0.076 28.835 28.738 0.035 0.000 0.947 486 Q HN 0.292 nan 8.270 nan 0.000 0.462 487 V N 1.472 121.417 119.914 0.052 0.000 2.277 487 V HA -0.359 3.757 4.120 -0.007 0.000 0.253 487 V C 2.609 178.779 176.094 0.127 0.000 1.067 487 V CA 2.182 64.525 62.300 0.071 0.000 1.047 487 V CB -0.804 31.037 31.823 0.030 0.000 0.649 487 V HN 0.409 nan 8.190 nan 0.000 0.447 488 M N -0.342 119.312 119.600 0.091 0.000 2.226 488 M HA -0.283 4.192 4.480 -0.007 0.000 0.257 488 M C 2.213 178.610 176.300 0.161 0.000 1.070 488 M CA 2.041 57.403 55.300 0.103 0.000 1.087 488 M CB -1.453 31.180 32.600 0.055 0.000 1.278 488 M HN 0.469 nan 8.290 nan 0.000 0.426 489 E N -0.875 119.404 120.200 0.131 0.000 2.108 489 E HA -0.288 4.058 4.350 -0.007 0.000 0.203 489 E C 2.152 178.913 176.600 0.267 0.000 1.022 489 E CA 1.664 58.162 56.400 0.164 0.000 0.823 489 E CB -0.278 29.484 29.700 0.103 0.000 0.744 489 E HN 0.508 nan 8.360 nan 0.000 0.456 490 H N 0.252 119.405 119.070 0.138 0.000 2.319 490 H HA -0.139 4.412 4.556 -0.007 0.000 0.299 490 H C 2.101 177.514 175.328 0.141 0.000 1.092 490 H CA 1.612 57.735 56.048 0.125 0.000 1.302 490 H CB 0.089 29.905 29.762 0.090 0.000 1.373 490 H HN 0.149 nan 8.280 nan 0.000 0.497 491 I N 0.536 121.246 120.570 0.233 0.000 2.208 491 I HA -0.319 3.847 4.170 -0.007 0.000 0.245 491 I C 2.761 178.955 176.117 0.128 0.000 1.097 491 I CA 0.929 62.327 61.300 0.163 0.000 1.363 491 I CB -1.674 36.415 38.000 0.148 0.000 1.051 491 I HN 0.535 nan 8.210 nan 0.000 0.413 492 W N 3.396 124.701 121.300 0.008 0.000 2.333 492 W HA -0.252 4.408 4.660 0.000 0.000 0.316 492 W C 2.335 178.844 176.519 -0.016 0.000 1.215 492 W CA 1.656 59.002 57.345 0.001 0.000 1.278 492 W CB -0.306 29.158 29.460 0.007 0.000 1.154 492 W HN 0.159 nan 8.180 nan 0.000 0.486 493 K N 0.262 120.634 120.400 -0.047 0.000 2.063 493 K HA -0.241 4.075 4.320 -0.007 0.000 0.208 493 K C 2.013 178.476 176.600 -0.229 0.000 1.048 493 K CA 1.806 57.974 56.287 -0.198 0.000 0.928 493 K CB -0.848 31.591 32.500 -0.100 0.000 0.713 493 K HN 0.164 nan 8.250 nan 0.000 0.442 494 L N 1.585 122.685 121.223 -0.205 0.000 2.217 494 L HA -0.121 4.215 4.340 -0.007 0.000 0.211 494 L C 2.409 179.244 176.870 -0.057 0.000 1.107 494 L CA 1.503 56.267 54.840 -0.127 0.000 0.783 494 L CB -0.375 41.625 42.059 -0.099 0.000 0.919 494 L HN 0.185 nan 8.230 nan 0.000 0.442 495 Q N -0.782 118.939 119.800 -0.132 0.000 2.020 495 Q HA -0.175 4.161 4.340 -0.007 0.000 0.198 495 Q C 1.889 177.743 176.000 -0.244 0.000 0.974 495 Q CA 1.440 57.151 55.803 -0.153 0.000 0.829 495 Q CB -0.017 28.630 28.738 -0.153 0.000 0.894 495 Q HN 0.485 nan 8.270 nan 0.000 0.433 496 E N 0.140 120.065 120.200 -0.457 0.000 2.153 496 E HA -0.173 4.173 4.350 -0.007 0.000 0.194 496 E C 1.708 178.169 176.600 -0.231 0.000 0.988 496 E CA 0.734 56.853 56.400 -0.469 0.000 0.811 496 E CB -0.315 28.928 29.700 -0.761 0.000 0.746 496 E HN 0.356 nan 8.360 nan 0.000 0.466 497 F N 1.024 120.809 119.950 -0.275 0.000 2.084 497 F HA -0.204 4.318 4.527 -0.008 0.000 0.296 497 F C 2.401 178.114 175.800 -0.145 0.000 1.111 497 F CA 1.189 59.077 58.000 -0.186 0.000 1.224 497 F CB -0.470 38.431 39.000 -0.166 0.000 0.991 497 F HN -0.023 nan 8.300 nan 0.000 0.471 498 C N 0.693 119.959 119.300 -0.056 0.000 2.422 498 C HA -0.157 4.299 4.460 -0.007 0.000 0.279 498 C C 2.546 177.425 174.990 -0.186 0.000 1.305 498 C CA 1.469 60.412 59.018 -0.125 0.000 1.757 498 C CB -1.956 25.767 27.740 -0.029 0.000 1.962 498 C HN 0.579 nan 8.230 nan 0.000 0.499 499 N N 0.905 119.495 118.700 -0.183 0.000 2.062 499 N HA -0.148 4.588 4.740 -0.007 0.000 0.191 499 N C 1.982 177.373 175.510 -0.199 0.000 1.042 499 N CA 1.775 54.724 53.050 -0.168 0.000 0.845 499 N CB -0.146 38.242 38.487 -0.165 0.000 1.024 499 N HN 0.594 nan 8.380 nan 0.000 0.424 500 S N 0.836 116.385 115.700 -0.250 0.000 2.370 500 S HA -0.147 4.319 4.470 -0.007 0.000 0.226 500 S C 1.978 176.394 174.600 -0.307 0.000 1.033 500 S CA 0.927 58.975 58.200 -0.253 0.000 1.011 500 S CB -0.278 62.768 63.200 -0.256 0.000 0.852 500 S HN 0.155 nan 8.310 nan 0.000 0.457 501 M N 2.173 121.500 119.600 -0.456 0.000 2.080 501 M HA 0.022 4.498 4.480 -0.007 0.000 0.260 501 M C 2.710 178.872 176.300 -0.231 0.000 1.068 501 M CA 1.795 56.841 55.300 -0.424 0.000 1.109 501 M CB -1.999 30.301 32.600 -0.500 0.000 1.342 501 M HN 0.580 nan 8.290 nan 0.000 0.405 502 A N -0.193 122.527 122.820 -0.167 0.000 1.898 502 A HA -0.193 4.123 4.320 -0.007 0.000 0.216 502 A C 2.292 179.821 177.584 -0.092 0.000 1.181 502 A CA 1.920 53.903 52.037 -0.090 0.000 0.620 502 A CB -0.674 18.283 19.000 -0.072 0.000 0.819 502 A HN 0.525 nan 8.150 nan 0.000 0.442 503 K N -0.307 120.024 120.400 -0.114 0.000 2.103 503 K HA -0.058 4.258 4.320 -0.007 0.000 0.207 503 K C 1.565 178.105 176.600 -0.101 0.000 1.048 503 K CA 1.338 57.567 56.287 -0.097 0.000 0.930 503 K CB -0.267 32.171 32.500 -0.104 0.000 0.716 503 K HN 0.475 nan 8.250 nan 0.000 0.444 504 L N 0.924 122.068 121.223 -0.132 0.000 2.554 504 L HA -0.031 4.305 4.340 -0.007 0.000 0.226 504 L C -0.287 176.511 176.870 -0.121 0.000 1.137 504 L CA 0.171 54.928 54.840 -0.139 0.000 0.863 504 L CB -0.185 41.769 42.059 -0.176 0.000 0.985 504 L HN 0.287 nan 8.230 nan 0.000 0.451 505 D N 1.681 122.026 120.400 -0.093 0.000 3.617 505 D HA -0.180 4.456 4.640 -0.007 0.000 0.226 505 D C -0.092 176.172 176.300 -0.061 0.000 1.125 505 D CA 0.436 54.408 54.000 -0.047 0.000 1.083 505 D CB -0.019 40.774 40.800 -0.012 0.000 0.833 505 D HN 0.001 nan 8.370 nan 0.000 0.399 506 I N 3.561 124.070 120.570 -0.102 0.000 2.472 506 I HA -0.052 4.114 4.170 -0.007 0.000 0.305 506 I C 1.501 177.620 176.117 0.004 0.000 1.196 506 I CA -0.028 61.167 61.300 -0.176 0.000 1.613 506 I CB -0.802 36.853 38.000 -0.574 0.000 1.501 506 I HN 0.305 nan 8.210 nan 0.000 0.754 507 D N 4.753 125.202 120.400 0.083 0.000 2.506 507 D HA 0.051 4.687 4.640 -0.007 0.000 0.234 507 D C 0.719 177.183 176.300 0.273 0.000 1.143 507 D CA 0.591 54.703 54.000 0.187 0.000 0.871 507 D CB 1.147 42.106 40.800 0.265 0.000 1.190 507 D HN 0.605 nan 8.370 nan 0.000 0.459 508 G N 1.875 110.851 108.800 0.292 0.000 2.649 508 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.281 508 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.281 508 G C -0.620 174.478 174.900 0.330 0.000 1.325 508 G CA 0.299 45.606 45.100 0.345 0.000 0.916 508 G HN 0.702 nan 8.290 nan 0.000 0.562 509 Y N 2.024 122.375 120.300 0.086 0.000 2.849 509 Y HA 0.420 4.966 4.550 -0.007 0.000 0.356 509 Y C 1.869 177.774 175.900 0.008 0.000 1.236 509 Y CA 0.148 58.289 58.100 0.068 0.000 1.508 509 Y CB -0.112 38.343 38.460 -0.007 0.000 1.619 509 Y HN 0.629 nan 8.280 nan 0.000 0.513 510 E N 0.639 120.837 120.200 -0.003 0.000 2.204 510 E HA -0.259 4.087 4.350 -0.007 0.000 0.195 510 E C 0.994 177.493 176.600 -0.168 0.000 0.990 510 E CA 1.157 57.562 56.400 0.008 0.000 0.821 510 E CB -0.092 29.640 29.700 0.054 0.000 0.750 510 E HN 0.677 nan 8.360 nan 0.000 0.477 511 Y N 1.099 121.119 120.300 -0.467 0.000 2.062 511 Y HA -0.361 4.185 4.550 -0.007 0.000 0.276 511 Y C 2.532 178.130 175.900 -0.504 0.000 1.189 511 Y CA 1.516 59.208 58.100 -0.681 0.000 1.130 511 Y CB -0.822 36.742 38.460 -1.493 0.000 0.959 511 Y HN 0.087 nan 8.280 nan 0.000 0.499 512 A N -0.909 121.753 122.820 -0.263 0.000 1.883 512 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 512 A C 1.975 179.624 177.584 0.109 0.000 1.186 512 A CA 1.961 53.965 52.037 -0.055 0.000 0.624 512 A CB -1.251 17.875 19.000 0.210 0.000 0.822 512 A HN 0.519 nan 8.150 nan 0.000 0.444 513 Y N -0.187 120.163 120.300 0.084 0.000 2.263 513 Y HA -0.020 4.526 4.550 -0.007 0.000 0.292 513 Y C 2.164 178.101 175.900 0.061 0.000 1.130 513 Y CA 0.822 58.967 58.100 0.076 0.000 1.179 513 Y CB -0.604 37.871 38.460 0.025 0.000 0.998 513 Y HN 0.185 nan 8.280 nan 0.000 0.532 514 L N -0.331 120.981 121.223 0.147 0.000 2.191 514 L HA -0.214 4.122 4.340 -0.007 0.000 0.212 514 L C 2.120 179.036 176.870 0.077 0.000 1.103 514 L CA 1.312 56.197 54.840 0.076 0.000 0.769 514 L CB -0.388 41.660 42.059 -0.018 0.000 0.908 514 L HN 0.125 nan 8.230 nan 0.000 0.438 515 K N -0.173 120.255 120.400 0.046 0.000 2.288 515 K HA -0.017 4.299 4.320 -0.007 0.000 0.201 515 K C 2.171 178.882 176.600 0.186 0.000 1.048 515 K CA 0.931 57.229 56.287 0.019 0.000 0.956 515 K CB -0.016 32.305 32.500 -0.299 0.000 0.746 515 K HN 0.272 nan 8.250 nan 0.000 0.461 516 A N 1.626 124.629 122.820 0.306 0.000 1.898 516 A HA -0.095 4.221 4.320 -0.007 0.000 0.214 516 A C 1.968 179.751 177.584 0.332 0.000 1.183 516 A CA 0.865 53.125 52.037 0.372 0.000 0.622 516 A CB -0.259 19.029 19.000 0.479 0.000 0.824 516 A HN 0.055 nan 8.150 nan 0.000 0.444 517 I N 0.213 120.937 120.570 0.256 0.000 2.264 517 I HA -0.176 3.990 4.170 -0.007 0.000 0.248 517 I C 2.419 178.635 176.117 0.164 0.000 1.111 517 I CA 1.123 62.546 61.300 0.205 0.000 1.382 517 I CB -1.550 36.529 38.000 0.132 0.000 1.060 517 I HN 0.120 nan 8.210 nan 0.000 0.418 518 V N 0.418 120.407 119.914 0.124 0.000 2.283 518 V HA -0.208 3.907 4.120 -0.007 0.000 0.243 518 V C 2.492 178.647 176.094 0.102 0.000 1.039 518 V CA 1.131 63.490 62.300 0.099 0.000 1.016 518 V CB -0.566 31.293 31.823 0.059 0.000 0.650 518 V HN 0.261 nan 8.190 nan 0.000 0.449 519 L N -0.124 121.108 121.223 0.016 0.000 1.989 519 L HA -0.088 4.248 4.340 -0.007 0.000 0.211 519 L C 1.272 178.068 176.870 -0.124 0.000 1.071 519 L CA 1.964 56.719 54.840 -0.141 0.000 0.749 519 L CB -0.656 41.130 42.059 -0.454 0.000 0.890 519 L HN 0.317 nan 8.230 nan 0.000 0.431 520 F N -0.010 120.098 119.950 0.263 0.000 2.733 520 F HA 0.288 4.811 4.527 -0.007 0.000 0.344 520 F C 0.917 176.818 175.800 0.169 0.000 1.179 520 F CA -0.196 57.949 58.000 0.242 0.000 1.316 520 F CB -0.897 38.272 39.000 0.282 0.000 1.577 520 F HN -0.092 nan 8.300 nan 0.000 0.591 521 S N 1.539 117.391 115.700 0.254 0.000 2.457 521 S HA 0.354 4.820 4.470 -0.007 0.000 0.289 521 S C -1.640 172.993 174.600 0.054 0.000 1.163 521 S CA -1.401 56.857 58.200 0.097 0.000 1.078 521 S CB 1.164 64.329 63.200 -0.059 0.000 0.987 521 S HN 0.072 nan 8.310 nan 0.000 0.482 522 P HA 0.107 nan 4.420 nan 0.000 0.240 522 P C 0.342 177.615 177.300 -0.046 0.000 1.190 522 P CA 0.262 63.371 63.100 0.014 0.000 0.781 522 P CB 0.187 31.895 31.700 0.013 0.000 0.931 523 D N -1.656 118.646 120.400 -0.165 0.000 2.144 523 D HA -0.119 4.517 4.640 -0.007 0.000 0.199 523 D C 0.695 176.900 176.300 -0.158 0.000 0.984 523 D CA 1.145 55.025 54.000 -0.201 0.000 0.834 523 D CB -0.716 39.901 40.800 -0.304 0.000 0.955 523 D HN 0.297 nan 8.370 nan 0.000 0.465 524 H N 0.916 120.010 119.070 0.039 0.000 2.848 524 H HA 0.185 4.737 4.556 -0.007 0.000 0.341 524 H C -1.711 173.638 175.328 0.035 0.000 1.060 524 H CA -1.102 54.968 56.048 0.037 0.000 1.444 524 H CB -0.115 29.674 29.762 0.046 0.000 1.446 524 H HN 0.021 nan 8.280 nan 0.000 0.583 525 P HA 0.119 nan 4.420 nan 0.000 0.275 525 P C 0.549 177.901 177.300 0.087 0.000 1.266 525 P CA -0.019 63.137 63.100 0.094 0.000 0.793 525 P CB 0.494 32.238 31.700 0.073 0.000 1.074 526 G N -0.930 107.906 108.800 0.060 0.000 2.305 526 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.287 526 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.287 526 G C -0.419 174.513 174.900 0.054 0.000 1.036 526 G CA -0.147 44.983 45.100 0.050 0.000 0.887 526 G HN 0.309 nan 8.290 nan 0.000 0.505 527 L N -0.666 120.593 121.223 0.061 0.000 2.331 527 L HA 0.725 5.061 4.340 -0.007 0.000 0.275 527 L C 1.460 178.354 176.870 0.040 0.000 1.022 527 L CA 0.251 55.128 54.840 0.062 0.000 0.812 527 L CB 1.584 43.697 42.059 0.091 0.000 1.257 527 L HN 0.178 nan 8.230 nan 0.000 0.435 528 T N -0.588 113.986 114.554 0.033 0.000 3.356 528 T HA -0.012 4.334 4.350 -0.007 0.000 0.220 528 T C 0.858 175.563 174.700 0.008 0.000 0.963 528 T CA 0.864 62.975 62.100 0.017 0.000 1.540 528 T CB -0.100 68.775 68.868 0.012 0.000 1.320 528 T HN 0.658 nan 8.240 nan 0.000 0.448 529 S N 2.481 118.182 115.700 0.002 0.000 3.544 529 S HA 0.080 4.546 4.470 -0.007 0.000 0.227 529 S C 1.497 176.076 174.600 -0.036 0.000 1.387 529 S CA 0.355 58.541 58.200 -0.024 0.000 1.182 529 S CB -0.708 62.470 63.200 -0.038 0.000 1.243 529 S HN 0.534 nan 8.310 nan 0.000 0.467 530 T N 2.125 116.671 114.554 -0.012 0.000 2.594 530 T HA -0.288 4.058 4.350 -0.007 0.000 0.266 530 T C 1.925 176.600 174.700 -0.042 0.000 1.070 530 T CA 2.532 64.628 62.100 -0.007 0.000 1.166 530 T CB -1.047 67.821 68.868 0.001 0.000 0.862 530 T HN 0.573 nan 8.240 nan 0.000 0.436 531 S N 0.663 116.328 115.700 -0.059 0.000 2.370 531 S HA -0.147 4.319 4.470 -0.007 0.000 0.226 531 S C 2.104 176.612 174.600 -0.154 0.000 1.033 531 S CA 1.693 59.843 58.200 -0.083 0.000 1.011 531 S CB -0.580 62.578 63.200 -0.069 0.000 0.852 531 S HN 0.677 nan 8.310 nan 0.000 0.457 532 Q N 1.349 121.023 119.800 -0.210 0.000 2.084 532 Q HA 0.010 4.346 4.340 -0.007 0.000 0.202 532 Q C 1.831 177.438 176.000 -0.655 0.000 0.978 532 Q CA 1.529 57.077 55.803 -0.425 0.000 0.844 532 Q CB -0.565 27.942 28.738 -0.385 0.000 0.898 532 Q HN 0.599 nan 8.270 nan 0.000 0.426 533 I N 0.545 120.914 120.570 -0.335 0.000 2.248 533 I HA -0.305 3.861 4.170 -0.007 0.000 0.248 533 I C 2.019 178.095 176.117 -0.070 0.000 1.107 533 I CA 1.674 62.907 61.300 -0.112 0.000 1.373 533 I CB -0.373 37.707 38.000 0.133 0.000 1.055 533 I HN 0.339 nan 8.210 nan 0.000 0.418 534 E N 0.614 120.760 120.200 -0.090 0.000 2.072 534 E HA -0.254 4.092 4.350 -0.007 0.000 0.191 534 E C 2.050 178.617 176.600 -0.055 0.000 0.985 534 E CA 0.894 57.275 56.400 -0.032 0.000 0.801 534 E CB -0.086 29.592 29.700 -0.036 0.000 0.750 534 E HN 0.220 nan 8.360 nan 0.000 0.452 535 K N 1.186 121.490 120.400 -0.160 0.000 2.032 535 K HA -0.141 4.175 4.320 -0.007 0.000 0.209 535 K C 1.689 178.270 176.600 -0.033 0.000 1.048 535 K CA 1.484 57.684 56.287 -0.145 0.000 0.927 535 K CB -0.493 31.851 32.500 -0.260 0.000 0.712 535 K HN 0.139 nan 8.250 nan 0.000 0.441 536 F N 0.513 120.373 119.950 -0.151 0.000 2.095 536 F HA -0.228 4.295 4.527 -0.007 0.000 0.298 536 F C 2.720 178.429 175.800 -0.152 0.000 1.104 536 F CA 1.058 58.880 58.000 -0.296 0.000 1.232 536 F CB -0.273 38.215 39.000 -0.854 0.000 0.987 536 F HN 0.233 nan 8.300 nan 0.000 0.475 537 Q N 0.534 120.434 119.800 0.167 0.000 2.119 537 Q HA -0.247 4.088 4.340 -0.007 0.000 0.201 537 Q C 2.012 178.089 176.000 0.128 0.000 0.972 537 Q CA 1.563 57.500 55.803 0.224 0.000 0.847 537 Q CB -0.065 28.814 28.738 0.236 0.000 0.903 537 Q HN 0.285 nan 8.270 nan 0.000 0.433 538 E N 0.324 120.573 120.200 0.081 0.000 2.110 538 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 538 E C 1.569 178.198 176.600 0.048 0.000 0.988 538 E CA 1.371 57.801 56.400 0.049 0.000 0.804 538 E CB -0.248 29.467 29.700 0.025 0.000 0.745 538 E HN 0.401 nan 8.360 nan 0.000 0.458 539 A N 1.142 124.007 122.820 0.075 0.000 1.834 539 A HA -0.108 4.208 4.320 -0.007 0.000 0.216 539 A C 2.533 180.130 177.584 0.021 0.000 1.203 539 A CA 2.571 54.656 52.037 0.080 0.000 0.621 539 A CB -1.475 17.626 19.000 0.168 0.000 0.841 539 A HN 0.412 nan 8.150 nan 0.000 0.446 540 A N -1.213 121.619 122.820 0.021 0.000 1.997 540 A HA -0.291 4.025 4.320 -0.007 0.000 0.221 540 A C 2.121 179.649 177.584 -0.092 0.000 1.172 540 A CA 2.057 54.056 52.037 -0.064 0.000 0.645 540 A CB -0.646 18.414 19.000 0.100 0.000 0.813 540 A HN 0.711 nan 8.150 nan 0.000 0.454 541 Q N -1.222 118.570 119.800 -0.013 0.000 2.050 541 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 541 Q C 2.246 178.216 176.000 -0.049 0.000 0.980 541 Q CA 1.897 57.691 55.803 -0.015 0.000 0.840 541 Q CB -0.214 28.533 28.738 0.014 0.000 0.898 541 Q HN 0.788 nan 8.270 nan 0.000 0.424 542 M N -0.098 119.474 119.600 -0.047 0.000 2.077 542 M HA -0.162 4.314 4.480 -0.007 0.000 0.261 542 M C 1.915 178.167 176.300 -0.079 0.000 1.070 542 M CA 1.473 56.748 55.300 -0.043 0.000 1.125 542 M CB -0.337 32.252 32.600 -0.018 0.000 1.339 542 M HN 0.139 nan 8.290 nan 0.000 0.409 543 E N 0.767 120.877 120.200 -0.150 0.000 2.049 543 E HA -0.265 4.081 4.350 -0.007 0.000 0.198 543 E C 1.985 178.408 176.600 -0.295 0.000 1.007 543 E CA 1.596 57.846 56.400 -0.250 0.000 0.809 543 E CB -0.502 28.932 29.700 -0.444 0.000 0.749 543 E HN 0.323 nan 8.360 nan 0.000 0.450 544 L N 1.410 122.383 121.223 -0.418 0.000 2.081 544 L HA -0.294 4.042 4.340 -0.007 0.000 0.212 544 L C 2.418 179.310 176.870 0.036 0.000 1.080 544 L CA 2.042 56.791 54.840 -0.151 0.000 0.754 544 L CB -0.457 41.562 42.059 -0.067 0.000 0.893 544 L HN 0.112 nan 8.230 nan 0.000 0.433 545 Q N -0.936 118.858 119.800 -0.009 0.000 2.079 545 Q HA -0.206 4.130 4.340 -0.007 0.000 0.200 545 Q C 1.638 177.663 176.000 0.042 0.000 0.974 545 Q CA 1.870 57.683 55.803 0.016 0.000 0.840 545 Q CB -0.062 28.671 28.738 -0.007 0.000 0.898 545 Q HN 0.561 nan 8.270 nan 0.000 0.430 546 D N -0.602 119.823 120.400 0.041 0.000 2.310 546 D HA -0.136 4.500 4.640 -0.007 0.000 0.212 546 D C 1.075 177.455 176.300 0.134 0.000 0.965 546 D CA 0.632 54.671 54.000 0.064 0.000 0.879 546 D CB -0.034 40.797 40.800 0.051 0.000 0.921 546 D HN 0.387 nan 8.370 nan 0.000 0.510 547 Y N 0.360 120.680 120.300 0.032 0.000 2.517 547 Y HA 0.038 4.584 4.550 -0.007 0.000 0.281 547 Y C 1.716 177.682 175.900 0.111 0.000 1.125 547 Y CA 0.461 58.612 58.100 0.085 0.000 1.283 547 Y CB 0.211 38.758 38.460 0.145 0.000 1.042 547 Y HN -0.230 nan 8.280 nan 0.000 0.547 548 V N 0.272 120.215 119.914 0.048 0.000 2.398 548 V HA -0.184 3.932 4.120 -0.007 0.000 0.236 548 V C 1.935 178.082 176.094 0.088 0.000 1.054 548 V CA 1.629 63.961 62.300 0.053 0.000 1.060 548 V CB -0.541 31.322 31.823 0.067 0.000 0.707 548 V HN 0.352 nan 8.190 nan 0.000 0.480 549 Q N 1.734 121.563 119.800 0.048 0.000 2.439 549 Q HA 0.036 4.372 4.340 -0.007 0.000 0.211 549 Q C 1.577 177.588 176.000 0.019 0.000 0.978 549 Q CA 1.699 57.524 55.803 0.037 0.000 0.897 549 Q CB -0.665 28.074 28.738 0.002 0.000 0.956 549 Q HN 0.541 nan 8.270 nan 0.000 0.483 550 A N -0.097 122.722 122.820 -0.002 0.000 2.220 550 A HA 0.132 4.448 4.320 -0.007 0.000 0.211 550 A C 1.396 178.922 177.584 -0.096 0.000 1.176 550 A CA 0.615 52.636 52.037 -0.026 0.000 0.834 550 A CB 0.208 19.209 19.000 0.002 0.000 0.868 550 A HN 0.277 nan 8.150 nan 0.000 0.488 551 T N -0.850 113.598 114.554 -0.177 0.000 3.129 551 T HA 0.428 4.774 4.350 -0.007 0.000 0.267 551 T C -0.838 173.482 174.700 -0.634 0.000 1.018 551 T CA 0.182 62.040 62.100 -0.404 0.000 0.903 551 T CB -0.309 68.183 68.868 -0.626 0.000 1.067 551 T HN 0.336 nan 8.240 nan 0.000 0.549 552 Y N -1.109 119.131 120.300 -0.099 0.000 2.689 552 Y HA 0.616 5.162 4.550 -0.006 0.000 0.333 552 Y C 0.857 176.731 175.900 -0.044 0.000 1.208 552 Y CA -1.085 56.974 58.100 -0.068 0.000 1.055 552 Y CB 1.624 40.041 38.460 -0.071 0.000 1.304 552 Y HN -0.086 nan 8.280 nan 0.000 0.455 553 S N -0.830 114.984 115.700 0.191 0.000 3.916 553 S HA -0.009 4.457 4.470 -0.007 0.000 0.231 553 S C 1.348 176.004 174.600 0.093 0.000 1.161 553 S CA 0.569 58.827 58.200 0.097 0.000 0.938 553 S CB -0.329 62.904 63.200 0.056 0.000 1.170 553 S HN 0.794 nan 8.310 nan 0.000 0.508 554 E N 0.548 120.811 120.200 0.105 0.000 2.130 554 E HA -0.181 4.165 4.350 -0.007 0.000 0.196 554 E C -0.462 176.171 176.600 0.055 0.000 0.998 554 E CA 1.369 57.813 56.400 0.073 0.000 0.806 554 E CB 0.009 29.752 29.700 0.071 0.000 0.738 554 E HN 0.324 nan 8.360 nan 0.000 0.459 555 D N -0.596 119.822 120.400 0.030 0.000 2.472 555 D HA 0.058 4.694 4.640 -0.007 0.000 0.234 555 D C 0.145 176.443 176.300 -0.003 0.000 1.088 555 D CA -0.020 53.962 54.000 -0.031 0.000 0.882 555 D CB 1.281 41.954 40.800 -0.212 0.000 1.037 555 D HN -0.005 nan 8.370 nan 0.000 0.520 556 T N 1.911 116.510 114.554 0.076 0.000 3.044 556 T HA -0.050 4.296 4.350 -0.007 0.000 0.255 556 T C 0.895 175.543 174.700 -0.087 0.000 1.073 556 T CA 0.704 62.797 62.100 -0.012 0.000 1.125 556 T CB -0.098 68.734 68.868 -0.059 0.000 0.908 556 T HN 0.292 nan 8.240 nan 0.000 0.480 557 Y N 1.484 121.748 120.300 -0.060 0.000 2.470 557 Y HA 0.433 4.979 4.550 -0.007 0.000 0.302 557 Y C 2.111 177.961 175.900 -0.084 0.000 1.194 557 Y CA -0.522 57.543 58.100 -0.060 0.000 1.271 557 Y CB -0.350 38.079 38.460 -0.052 0.000 1.092 557 Y HN 0.169 nan 8.280 nan 0.000 0.513 558 R N 0.257 120.754 120.500 -0.004 0.000 2.064 558 R HA -0.137 4.199 4.340 -0.007 0.000 0.228 558 R C 2.157 178.420 176.300 -0.061 0.000 1.144 558 R CA 1.126 57.175 56.100 -0.085 0.000 0.932 558 R CB -0.565 29.611 30.300 -0.207 0.000 0.833 558 R HN 0.352 nan 8.270 nan 0.000 0.429 559 L N 0.976 122.168 121.223 -0.051 0.000 2.030 559 L HA -0.283 4.053 4.340 -0.007 0.000 0.222 559 L C 2.388 179.244 176.870 -0.023 0.000 1.082 559 L CA 2.469 57.291 54.840 -0.031 0.000 0.785 559 L CB -1.204 40.839 42.059 -0.027 0.000 0.895 559 L HN 0.517 nan 8.230 nan 0.000 0.439 560 A N -0.538 122.274 122.820 -0.013 0.000 1.865 560 A HA -0.284 4.032 4.320 -0.007 0.000 0.217 560 A C 2.389 179.972 177.584 -0.002 0.000 1.191 560 A CA 1.932 53.972 52.037 0.004 0.000 0.623 560 A CB -0.661 18.361 19.000 0.037 0.000 0.826 560 A HN 0.456 nan 8.150 nan 0.000 0.444 561 R N -0.059 120.437 120.500 -0.006 0.000 2.096 561 R HA -0.170 4.166 4.340 -0.007 0.000 0.240 561 R C 2.194 178.463 176.300 -0.051 0.000 1.139 561 R CA 2.044 58.126 56.100 -0.029 0.000 0.952 561 R CB -0.580 29.692 30.300 -0.046 0.000 0.854 561 R HN 0.782 nan 8.270 nan 0.000 0.436 562 I N -1.806 118.725 120.570 -0.066 0.000 2.394 562 I HA -0.176 3.990 4.170 -0.007 0.000 0.251 562 I C 1.702 177.788 176.117 -0.050 0.000 1.136 562 I CA 1.321 62.569 61.300 -0.086 0.000 1.425 562 I CB -0.274 37.664 38.000 -0.103 0.000 1.079 562 I HN 0.125 nan 8.210 nan 0.000 0.425 563 L N 1.054 122.261 121.223 -0.026 0.000 2.056 563 L HA -0.077 4.259 4.340 -0.007 0.000 0.207 563 L C 2.370 179.242 176.870 0.004 0.000 1.078 563 L CA 0.762 55.599 54.840 -0.005 0.000 0.749 563 L CB -0.413 41.646 42.059 0.001 0.000 0.901 563 L HN 0.154 nan 8.230 nan 0.000 0.433 564 V N -0.003 119.911 119.914 -0.000 0.000 3.546 564 V HA -0.108 4.008 4.120 -0.007 0.000 0.272 564 V C 2.073 178.178 176.094 0.017 0.000 1.228 564 V CA 0.811 63.115 62.300 0.007 0.000 1.184 564 V CB -1.074 30.751 31.823 0.003 0.000 0.886 564 V HN 0.391 nan 8.190 nan 0.000 0.508 565 R N -0.669 119.846 120.500 0.024 0.000 2.206 565 R HA 0.214 4.550 4.340 -0.007 0.000 0.198 565 R C 1.969 178.351 176.300 0.137 0.000 0.986 565 R CA 0.281 56.426 56.100 0.075 0.000 1.029 565 R CB -0.367 29.950 30.300 0.029 0.000 0.966 565 R HN 0.329 nan 8.270 nan 0.000 0.487 566 L N 1.301 122.571 121.223 0.079 0.000 2.013 566 L HA -0.121 4.215 4.340 -0.007 0.000 0.212 566 L C -0.562 176.320 176.870 0.020 0.000 1.073 566 L CA 2.150 57.023 54.840 0.056 0.000 0.753 566 L CB -2.313 39.767 42.059 0.035 0.000 0.890 566 L HN 0.016 nan 8.230 nan 0.000 0.432 567 P HA -0.166 nan 4.420 nan 0.000 0.216 567 P C 1.717 179.009 177.300 -0.014 0.000 1.150 567 P CA 1.876 64.978 63.100 0.003 0.000 0.843 567 P CB -0.012 31.696 31.700 0.013 0.000 0.787 568 A N -0.431 122.391 122.820 0.003 0.000 1.927 568 A HA -0.234 4.082 4.320 -0.007 0.000 0.220 568 A C 2.168 179.640 177.584 -0.187 0.000 1.185 568 A CA 1.757 53.773 52.037 -0.036 0.000 0.639 568 A CB -1.757 17.301 19.000 0.097 0.000 0.820 568 A HN 0.149 nan 8.150 nan 0.000 0.451 569 L N -1.265 119.806 121.223 -0.253 0.000 2.127 569 L HA -0.170 4.166 4.340 -0.007 0.000 0.211 569 L C 2.352 179.107 176.870 -0.193 0.000 1.089 569 L CA 1.184 55.824 54.840 -0.334 0.000 0.757 569 L CB -0.418 41.488 42.059 -0.255 0.000 0.899 569 L HN 0.329 nan 8.230 nan 0.000 0.434 570 R N -0.204 120.231 120.500 -0.108 0.000 2.335 570 R HA 0.088 4.424 4.340 -0.007 0.000 0.223 570 R C 1.358 177.630 176.300 -0.047 0.000 0.940 570 R CA 0.110 56.173 56.100 -0.062 0.000 1.086 570 R CB 0.312 30.599 30.300 -0.022 0.000 1.073 570 R HN 0.328 nan 8.270 nan 0.000 0.504 571 L N 0.091 121.275 121.223 -0.066 0.000 2.664 571 L HA 0.326 4.662 4.340 -0.007 0.000 0.233 571 L C -0.028 176.831 176.870 -0.018 0.000 1.113 571 L CA 0.447 55.270 54.840 -0.029 0.000 0.896 571 L CB 0.322 42.369 42.059 -0.021 0.000 1.163 571 L HN 0.131 nan 8.230 nan 0.000 0.497 572 M N 0.206 119.775 119.600 -0.052 0.000 2.268 572 M HA 0.179 4.655 4.480 -0.007 0.000 0.344 572 M C 0.508 176.857 176.300 0.081 0.000 1.106 572 M CA -0.293 55.016 55.300 0.015 0.000 1.010 572 M CB 2.034 34.550 32.600 -0.139 0.000 1.649 572 M HN 0.027 nan 8.290 nan 0.000 0.443 573 S N 1.208 117.012 115.700 0.174 0.000 2.565 573 S HA 0.152 4.618 4.470 -0.007 0.000 0.276 573 S C 1.063 175.669 174.600 0.010 0.000 1.326 573 S CA -0.164 58.068 58.200 0.052 0.000 1.045 573 S CB 1.023 64.237 63.200 0.024 0.000 0.918 573 S HN 0.824 nan 8.310 nan 0.000 0.505 574 S N 3.376 119.026 115.700 -0.083 0.000 2.402 574 S HA -0.171 4.295 4.470 -0.007 0.000 0.229 574 S C 1.529 176.156 174.600 0.044 0.000 1.021 574 S CA 0.720 58.821 58.200 -0.164 0.000 0.974 574 S CB -0.849 62.158 63.200 -0.321 0.000 0.800 574 S HN 0.817 nan 8.310 nan 0.000 0.484 575 N N 2.735 121.461 118.700 0.043 0.000 2.018 575 N HA -0.092 4.644 4.740 -0.007 0.000 0.196 575 N C 1.881 177.407 175.510 0.027 0.000 1.043 575 N CA 1.883 54.970 53.050 0.062 0.000 0.856 575 N CB -0.659 37.844 38.487 0.027 0.000 1.042 575 N HN 0.449 nan 8.380 nan 0.000 0.423 576 I N 1.213 121.721 120.570 -0.103 0.000 2.208 576 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 576 I C 2.136 178.194 176.117 -0.099 0.000 1.097 576 I CA 1.153 62.310 61.300 -0.238 0.000 1.363 576 I CB -0.664 36.938 38.000 -0.662 0.000 1.051 576 I HN 0.145 nan 8.210 nan 0.000 0.413 577 T N -0.082 114.493 114.554 0.035 0.000 2.746 577 T HA -0.243 4.102 4.350 -0.007 0.000 0.267 577 T C 1.842 176.822 174.700 0.468 0.000 1.039 577 T CA 1.676 63.993 62.100 0.362 0.000 1.142 577 T CB -0.198 68.850 68.868 0.300 0.000 0.866 577 T HN 0.441 nan 8.240 nan 0.000 0.444 578 E N 0.664 121.124 120.200 0.432 0.000 2.072 578 E HA -0.136 4.210 4.350 -0.007 0.000 0.190 578 E C 2.178 178.964 176.600 0.311 0.000 0.982 578 E CA 0.886 57.586 56.400 0.499 0.000 0.803 578 E CB -0.039 29.878 29.700 0.361 0.000 0.755 578 E HN 0.563 nan 8.360 nan 0.000 0.453 579 E N -0.318 119.992 120.200 0.183 0.000 2.268 579 E HA -0.168 4.178 4.350 -0.007 0.000 0.195 579 E C 1.620 178.256 176.600 0.059 0.000 0.995 579 E CA 0.452 56.911 56.400 0.099 0.000 0.836 579 E CB 0.254 29.981 29.700 0.045 0.000 0.763 579 E HN 0.198 nan 8.360 nan 0.000 0.491 580 L N -1.010 120.250 121.223 0.060 0.000 2.269 580 L HA 0.117 4.453 4.340 -0.007 0.000 0.200 580 L C 1.616 178.331 176.870 -0.259 0.000 1.069 580 L CA 1.214 55.988 54.840 -0.109 0.000 0.804 580 L CB -0.580 41.375 42.059 -0.173 0.000 0.987 580 L HN 0.153 nan 8.230 nan 0.000 0.468 581 F N -1.557 118.301 119.950 -0.154 0.000 2.188 581 F HA 0.023 4.546 4.527 -0.007 0.000 0.289 581 F C 1.170 176.667 175.800 -0.506 0.000 1.082 581 F CA 0.462 58.220 58.000 -0.403 0.000 1.282 581 F CB -0.352 38.288 39.000 -0.600 0.000 1.060 581 F HN -0.186 nan 8.300 nan 0.000 0.493 582 F N 0.047 120.074 119.950 0.129 0.000 2.833 582 F HA 0.179 4.702 4.527 -0.007 0.000 0.327 582 F C 1.282 177.105 175.800 0.039 0.000 1.184 582 F CA 0.029 58.040 58.000 0.019 0.000 1.328 582 F CB -0.437 38.509 39.000 -0.091 0.000 1.440 582 F HN -0.197 nan 8.300 nan 0.000 0.569 583 T N -0.257 114.384 114.554 0.145 0.000 3.214 583 T HA 0.307 4.653 4.350 -0.007 0.000 0.264 583 T C 1.123 175.987 174.700 0.273 0.000 1.012 583 T CA 0.267 62.472 62.100 0.175 0.000 0.901 583 T CB -0.316 68.637 68.868 0.142 0.000 1.070 583 T HN 0.503 nan 8.240 nan 0.000 0.561 584 G N 1.790 110.751 108.800 0.268 0.000 4.921 584 G HA2 0.465 4.421 3.960 -0.007 0.000 0.248 584 G HA3 0.465 4.421 3.960 -0.007 0.000 0.248 584 G C -0.363 174.645 174.900 0.180 0.000 1.026 584 G CA -0.585 44.693 45.100 0.296 0.000 0.825 584 G HN 0.425 nan 8.290 nan 0.000 0.538 585 L N -1.025 120.281 121.223 0.138 0.000 2.347 585 L HA 0.674 5.010 4.340 -0.007 0.000 0.268 585 L C 0.747 177.656 176.870 0.065 0.000 1.019 585 L CA -1.980 52.923 54.840 0.106 0.000 0.806 585 L CB -0.099 42.018 42.059 0.097 0.000 1.339 585 L HN 0.103 nan 8.230 nan 0.000 0.463 586 I N 0.304 120.903 120.570 0.049 0.000 2.948 586 I HA 0.214 4.380 4.170 -0.007 0.000 0.284 586 I C 1.096 177.223 176.117 0.016 0.000 1.181 586 I CA 0.794 62.111 61.300 0.027 0.000 1.372 586 I CB -1.585 36.424 38.000 0.016 0.000 1.443 586 I HN 1.034 nan 8.210 nan 0.000 0.554 587 G N 7.031 115.840 108.800 0.015 0.000 2.704 587 G HA2 -0.464 3.492 3.960 -0.007 0.000 0.344 587 G HA3 -0.464 3.492 3.960 -0.007 0.000 0.344 587 G C 0.609 175.516 174.900 0.010 0.000 1.200 587 G CA 1.337 46.442 45.100 0.009 0.000 0.962 587 G HN 0.860 nan 8.290 nan 0.000 0.552 588 N N 0.424 119.125 118.700 0.001 0.000 2.294 588 N HA 0.279 5.015 4.740 -0.007 0.000 0.186 588 N C 0.977 176.478 175.510 -0.015 0.000 1.107 588 N CA 0.896 53.945 53.050 -0.002 0.000 0.884 588 N CB -0.360 38.124 38.487 -0.004 0.000 1.030 588 N HN 1.341 nan 8.380 nan 0.000 0.482 589 V N 0.862 120.761 119.914 -0.025 0.000 2.699 589 V HA -0.042 4.074 4.120 -0.007 0.000 0.296 589 V C 0.645 176.691 176.094 -0.081 0.000 1.030 589 V CA -0.663 61.607 62.300 -0.050 0.000 1.219 589 V CB -1.434 30.358 31.823 -0.052 0.000 0.848 589 V HN 0.393 nan 8.190 nan 0.000 0.468 590 S N 5.594 121.240 115.700 -0.089 0.000 2.584 590 S HA 0.457 4.923 4.470 -0.007 0.000 0.273 590 S C 0.963 175.427 174.600 -0.228 0.000 1.311 590 S CA -0.852 57.273 58.200 -0.124 0.000 1.034 590 S CB 1.393 64.548 63.200 -0.075 0.000 0.939 590 S HN 0.561 nan 8.310 nan 0.000 0.513 591 I N 1.187 121.531 120.570 -0.376 0.000 2.335 591 I HA -0.119 4.046 4.170 -0.007 0.000 0.251 591 I C 1.560 177.382 176.117 -0.492 0.000 1.129 591 I CA 1.298 62.210 61.300 -0.647 0.000 1.402 591 I CB -1.133 36.122 38.000 -1.242 0.000 1.069 591 I HN 0.801 nan 8.210 nan 0.000 0.424 592 D N 1.046 121.266 120.400 -0.301 0.000 2.885 592 D HA 0.077 4.713 4.640 -0.007 0.000 0.234 592 D C 0.425 176.658 176.300 -0.111 0.000 1.129 592 D CA 0.241 54.143 54.000 -0.163 0.000 0.991 592 D CB 0.478 41.253 40.800 -0.041 0.000 1.137 592 D HN 0.228 nan 8.370 nan 0.000 0.459 593 S N -0.391 115.230 115.700 -0.131 0.000 4.199 593 S HA -0.076 4.389 4.470 -0.007 0.000 0.180 593 S C 1.539 176.104 174.600 -0.058 0.000 1.034 593 S CA -0.170 57.984 58.200 -0.077 0.000 1.276 593 S CB -0.365 62.788 63.200 -0.078 0.000 1.471 593 S HN 0.439 nan 8.310 nan 0.000 0.439 594 I N 1.446 121.958 120.570 -0.096 0.000 3.176 594 I HA 0.173 4.339 4.170 -0.007 0.000 0.275 594 I C 1.702 177.826 176.117 0.012 0.000 1.298 594 I CA 0.790 62.079 61.300 -0.019 0.000 1.445 594 I CB -0.362 37.612 38.000 -0.043 0.000 1.075 594 I HN 0.247 nan 8.210 nan 0.000 0.482 595 I N 1.871 122.394 120.570 -0.078 0.000 2.142 595 I HA -0.122 4.044 4.170 -0.007 0.000 0.240 595 I C -0.017 176.114 176.117 0.024 0.000 1.078 595 I CA 1.534 62.795 61.300 -0.066 0.000 1.343 595 I CB -1.786 36.151 38.000 -0.105 0.000 1.046 595 I HN 0.221 nan 8.210 nan 0.000 0.405 596 P HA -0.240 nan 4.420 nan 0.000 0.216 596 P C 0.772 178.140 177.300 0.114 0.000 1.150 596 P CA 1.247 64.393 63.100 0.077 0.000 0.843 596 P CB -0.262 31.479 31.700 0.069 0.000 0.787 597 Y N 1.284 121.591 120.300 0.011 0.000 2.619 597 Y HA 0.090 4.636 4.550 -0.007 0.000 0.339 597 Y C 0.066 175.989 175.900 0.038 0.000 1.224 597 Y CA -0.373 57.738 58.100 0.018 0.000 1.946 597 Y CB -1.273 37.191 38.460 0.006 0.000 1.957 597 Y HN -0.119 nan 8.280 nan 0.000 0.421 598 I N 6.799 127.260 120.570 -0.181 0.000 2.269 598 I HA 0.090 4.256 4.170 -0.007 0.000 0.293 598 I C 0.164 176.137 176.117 -0.241 0.000 1.106 598 I CA -0.301 60.915 61.300 -0.140 0.000 1.248 598 I CB -0.035 37.987 38.000 0.037 0.000 1.444 598 I HN 0.621 nan 8.210 nan 0.000 0.497 599 L N 0.000 120.981 121.223 -0.403 0.000 2.949 599 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 599 L CA 0.000 54.630 54.840 -0.349 0.000 0.813 599 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 599 L HN 0.000 nan 8.230 nan 0.000 0.502