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_A DATA FIRST_RESID 367 DATA SEQUENCE RDQSTPIIEV EGPLLSDTHV TFKLTMPSPM PEYLNVHYIC ESASRLLFLS DATA SEQUENCE MHWARSIPAF QALGQDCNTS LVRACWNELF TLGLAQCAQV MSLSTILAAX DATA SEQUENCE VNXXXNSXXX XXXXXXRIKQ VMEHIWKLQE FCNSMAKLDI DGYEYAYLKA DATA SEQUENCE IVLFSPDHPG LTSTSQIEKF QEAAQMELQD YVQATYSEDT YRLARILVRL DATA SEQUENCE PALRLMSSNI TEELFFTGLI GNVSIDSIIP YILKM 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 0.000 176.291 176.300 -0.015 0.000 0.893 367 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 367 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 368 D N 1.481 121.870 120.400 -0.017 0.000 2.491 368 D HA 0.084 4.723 4.640 -0.001 0.000 0.232 368 D C -1.228 175.059 176.300 -0.022 0.000 1.334 368 D CA 0.001 53.990 54.000 -0.019 0.000 0.909 368 D CB 0.654 41.445 40.800 -0.015 0.000 1.513 368 D HN -0.143 nan 8.370 nan 0.000 0.514 369 Q N 1.819 121.602 119.800 -0.028 0.000 2.413 369 Q HA 0.380 4.719 4.340 -0.001 0.000 0.258 369 Q C 0.193 176.171 176.000 -0.036 0.000 1.037 369 Q CA -0.553 55.231 55.803 -0.032 0.000 0.764 369 Q CB 1.730 30.445 28.738 -0.038 0.000 1.217 369 Q HN 0.181 nan 8.270 nan 0.000 0.490 370 S N 0.362 116.045 115.700 -0.029 0.000 2.506 370 S HA 0.134 4.604 4.470 -0.001 0.000 0.219 370 S C 0.398 174.982 174.600 -0.027 0.000 1.031 370 S CA 0.282 58.465 58.200 -0.029 0.000 0.911 370 S CB 0.725 63.912 63.200 -0.022 0.000 0.812 370 S HN 0.417 nan 8.310 nan 0.000 0.497 371 T N 4.014 118.554 114.554 -0.023 0.000 2.848 371 T HA 0.447 4.797 4.350 -0.001 0.000 0.285 371 T C -2.686 172.002 174.700 -0.021 0.000 0.995 371 T CA -1.352 60.736 62.100 -0.020 0.000 0.970 371 T CB 2.256 71.115 68.868 -0.014 0.000 0.976 371 T HN 0.023 nan 8.240 nan 0.000 0.441 372 P HA 0.278 nan 4.420 nan 0.000 0.286 372 P C 1.070 178.363 177.300 -0.013 0.000 1.293 372 P CA -0.568 62.520 63.100 -0.020 0.000 0.770 372 P CB 0.658 32.347 31.700 -0.018 0.000 1.206 373 I N -0.956 119.608 120.570 -0.010 0.000 2.290 373 I HA -0.208 3.961 4.170 -0.001 0.000 0.253 373 I C 1.701 177.815 176.117 -0.005 0.000 1.112 373 I CA 1.517 62.814 61.300 -0.006 0.000 1.377 373 I CB -1.468 36.530 38.000 -0.002 0.000 1.060 373 I HN 0.328 nan 8.210 nan 0.000 0.428 374 I N -0.939 119.628 120.570 -0.005 0.000 3.562 374 I HA 0.235 4.404 4.170 -0.001 0.000 0.285 374 I C 0.536 176.649 176.117 -0.006 0.000 1.211 374 I CA -0.444 60.853 61.300 -0.005 0.000 0.887 374 I CB 0.237 38.235 38.000 -0.004 0.000 1.581 374 I HN -0.241 nan 8.210 nan 0.000 0.735 375 E N -0.116 120.080 120.200 -0.006 0.000 2.685 375 E HA 0.199 4.548 4.350 -0.001 0.000 0.208 375 E C 0.399 176.995 176.600 -0.006 0.000 0.996 375 E CA -0.139 56.258 56.400 -0.006 0.000 1.054 375 E CB 1.019 30.716 29.700 -0.005 0.000 1.075 375 E HN 0.531 nan 8.360 nan 0.000 0.460 376 V N -1.285 118.626 119.914 -0.006 0.000 3.050 376 V HA 0.171 4.291 4.120 -0.001 0.000 0.223 376 V C 0.751 176.841 176.094 -0.007 0.000 1.162 376 V CA 0.181 62.477 62.300 -0.006 0.000 1.247 376 V CB 0.403 32.222 31.823 -0.006 0.000 1.125 376 V HN 0.096 nan 8.190 nan 0.000 0.508 377 E N 0.644 120.840 120.200 -0.007 0.000 2.451 377 E HA 0.302 4.651 4.350 -0.001 0.000 0.256 377 E C -0.232 176.361 176.600 -0.012 0.000 1.294 377 E CA 0.737 57.133 56.400 -0.007 0.000 1.005 377 E CB 0.722 30.418 29.700 -0.006 0.000 0.990 377 E HN 0.647 nan 8.360 nan 0.000 0.505 378 G N 2.150 110.941 108.800 -0.014 0.000 2.782 378 G HA2 0.305 4.264 3.960 -0.001 0.000 0.280 378 G HA3 0.305 4.264 3.960 -0.001 0.000 0.280 378 G C -2.642 172.236 174.900 -0.037 0.000 1.526 378 G CA -1.099 43.988 45.100 -0.022 0.000 1.083 378 G HN 0.221 nan 8.290 nan 0.000 0.552 379 P HA 0.126 nan 4.420 nan 0.000 0.263 379 P C -0.128 177.113 177.300 -0.100 0.000 1.345 379 P CA -0.140 62.900 63.100 -0.099 0.000 1.119 379 P CB 0.390 32.029 31.700 -0.103 0.000 1.363 380 L N 2.047 123.213 121.223 -0.095 0.000 2.334 380 L HA 0.486 4.825 4.340 -0.001 0.000 0.277 380 L C 0.449 177.254 176.870 -0.108 0.000 1.075 380 L CA -1.014 53.782 54.840 -0.073 0.000 0.804 380 L CB -0.168 41.871 42.059 -0.032 0.000 1.174 380 L HN -0.032 nan 8.230 nan 0.000 0.438 381 L N 1.004 122.177 121.223 -0.084 0.000 2.464 381 L HA 0.406 4.746 4.340 -0.001 0.000 0.224 381 L C 0.839 177.674 176.870 -0.059 0.000 1.219 381 L CA 0.655 55.439 54.840 -0.093 0.000 0.831 381 L CB 0.456 42.477 42.059 -0.063 0.000 1.284 381 L HN 0.883 nan 8.230 nan 0.000 0.522 382 S N -1.342 114.329 115.700 -0.047 0.000 2.718 382 S HA 0.415 4.885 4.470 -0.001 0.000 0.300 382 S C -0.175 174.434 174.600 0.014 0.000 1.117 382 S CA -0.761 57.434 58.200 -0.007 0.000 1.002 382 S CB 1.436 64.618 63.200 -0.030 0.000 1.092 382 S HN 0.572 nan 8.310 nan 0.000 0.542 383 D N 0.571 120.992 120.400 0.036 0.000 3.013 383 D HA 0.140 4.779 4.640 -0.001 0.000 0.256 383 D C 0.099 176.443 176.300 0.073 0.000 1.573 383 D CA 0.489 54.518 54.000 0.047 0.000 1.197 383 D CB -0.133 40.695 40.800 0.047 0.000 1.041 383 D HN 0.506 nan 8.370 nan 0.000 0.304 384 T N -0.081 114.528 114.554 0.093 0.000 2.890 384 T HA 0.217 4.567 4.350 -0.001 0.000 0.295 384 T C -0.028 174.778 174.700 0.176 0.000 0.993 384 T CA -0.517 61.666 62.100 0.137 0.000 0.979 384 T CB 1.320 70.263 68.868 0.125 0.000 0.967 384 T HN 0.165 nan 8.240 nan 0.000 0.441 385 H N 3.419 122.542 119.070 0.089 0.000 2.879 385 H HA 0.297 4.852 4.556 -0.002 0.000 0.308 385 H C 0.808 176.114 175.328 -0.037 0.000 1.017 385 H CA 0.764 56.829 56.048 0.028 0.000 1.176 385 H CB 0.102 29.910 29.762 0.076 0.000 1.562 385 H HN 0.399 nan 8.280 nan 0.000 0.765 386 V N 1.786 121.657 119.914 -0.073 0.000 2.614 386 V HA 0.007 4.126 4.120 -0.001 0.000 0.291 386 V C 0.984 177.011 176.094 -0.112 0.000 1.049 386 V CA 0.707 62.832 62.300 -0.291 0.000 1.038 386 V CB 1.395 32.856 31.823 -0.603 0.000 0.980 386 V HN 0.861 nan 8.190 nan 0.000 0.481 387 T N 4.060 118.551 114.554 -0.106 0.000 3.178 387 T HA 0.130 4.479 4.350 -0.001 0.000 0.184 387 T C 0.866 175.609 174.700 0.072 0.000 0.752 387 T CA 1.110 63.237 62.100 0.045 0.000 2.066 387 T CB -0.289 68.662 68.868 0.139 0.000 2.261 387 T HN 0.777 nan 8.240 nan 0.000 0.422 388 F N 0.528 120.424 119.950 -0.091 0.000 2.647 388 F HA 0.678 5.204 4.527 -0.001 0.000 0.300 388 F C 1.252 176.990 175.800 -0.103 0.000 1.106 388 F CA -1.287 56.657 58.000 -0.094 0.000 1.313 388 F CB -0.317 38.653 39.000 -0.050 0.000 1.007 388 F HN -0.003 nan 8.300 nan 0.000 0.536 389 K N 1.648 121.643 120.400 -0.674 0.000 2.442 389 K HA -0.058 4.262 4.320 -0.001 0.000 0.198 389 K C 2.045 178.534 176.600 -0.185 0.000 1.044 389 K CA 1.280 57.228 56.287 -0.564 0.000 0.948 389 K CB -0.706 31.526 32.500 -0.446 0.000 0.762 389 K HN 0.727 nan 8.250 nan 0.000 0.472 390 L N -0.572 120.487 121.223 -0.273 0.000 2.556 390 L HA -0.075 4.264 4.340 -0.001 0.000 0.230 390 L C 0.532 177.310 176.870 -0.153 0.000 1.163 390 L CA 0.789 55.464 54.840 -0.275 0.000 0.819 390 L CB -1.376 40.324 42.059 -0.598 0.000 0.939 390 L HN 0.022 nan 8.230 nan 0.000 0.452 391 T N -0.825 113.658 114.554 -0.117 0.000 2.845 391 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 391 T C -0.398 174.272 174.700 -0.050 0.000 0.980 391 T CA -0.588 61.483 62.100 -0.048 0.000 1.071 391 T CB 1.781 70.668 68.868 0.032 0.000 0.941 391 T HN 0.330 nan 8.240 nan 0.000 0.487 392 M N 4.511 124.077 119.600 -0.057 0.000 2.291 392 M HA 0.330 4.810 4.480 -0.001 0.000 0.202 392 M C -2.874 173.388 176.300 -0.064 0.000 0.985 392 M CA -1.027 54.227 55.300 -0.077 0.000 0.993 392 M CB 1.458 33.950 32.600 -0.182 0.000 2.723 392 M HN 0.599 nan 8.290 nan 0.000 0.402 393 P HA 0.493 nan 4.420 nan 0.000 0.287 393 P C -1.223 176.067 177.300 -0.015 0.000 1.270 393 P CA -0.432 62.658 63.100 -0.016 0.000 0.844 393 P CB 1.991 33.697 31.700 0.009 0.000 1.068 394 S N 1.514 117.201 115.700 -0.021 0.000 2.312 394 S HA 0.440 4.909 4.470 -0.001 0.000 0.173 394 S C -2.488 172.108 174.600 -0.006 0.000 1.488 394 S CA -1.012 57.178 58.200 -0.016 0.000 1.239 394 S CB -0.382 62.792 63.200 -0.043 0.000 1.215 394 S HN 0.277 nan 8.310 nan 0.000 0.438 395 P HA 0.515 nan 4.420 nan 0.000 0.274 395 P C -0.773 176.537 177.300 0.017 0.000 1.237 395 P CA -0.287 62.819 63.100 0.008 0.000 0.793 395 P CB 0.505 32.212 31.700 0.012 0.000 0.977 396 M N 0.946 120.558 119.600 0.021 0.000 2.365 396 M HA 0.284 4.763 4.480 -0.001 0.000 0.287 396 M C -1.912 174.407 176.300 0.031 0.000 1.154 396 M CA -1.309 54.019 55.300 0.046 0.000 0.941 396 M CB 1.844 34.486 32.600 0.070 0.000 1.704 396 M HN 0.246 nan 8.290 nan 0.000 0.479 397 P HA 0.156 nan 4.420 nan 0.000 0.197 397 P C -0.025 177.258 177.300 -0.030 0.000 1.043 397 P CA 0.639 63.742 63.100 0.006 0.000 0.815 397 P CB 0.299 32.008 31.700 0.014 0.000 0.666 398 E N -1.757 118.402 120.200 -0.068 0.000 3.362 398 E HA 0.240 4.589 4.350 -0.001 0.000 0.253 398 E C 0.251 176.761 176.600 -0.150 0.000 0.962 398 E CA -0.509 55.846 56.400 -0.075 0.000 1.399 398 E CB -0.565 29.112 29.700 -0.039 0.000 1.668 398 E HN 0.063 nan 8.360 nan 0.000 0.563 399 Y N 0.181 120.372 120.300 -0.182 0.000 2.677 399 Y HA 0.159 4.708 4.550 -0.001 0.000 0.428 399 Y C 0.517 176.274 175.900 -0.238 0.000 1.390 399 Y CA -0.336 57.669 58.100 -0.159 0.000 1.815 399 Y CB -0.119 38.286 38.460 -0.091 0.000 1.738 399 Y HN 0.223 nan 8.280 nan 0.000 0.662 400 L N 2.021 123.432 121.223 0.314 0.000 4.122 400 L HA -0.301 4.038 4.340 -0.001 0.000 0.518 400 L C 0.315 177.219 176.870 0.057 0.000 1.174 400 L CA 0.463 55.407 54.840 0.173 0.000 0.612 400 L CB -0.128 42.007 42.059 0.127 0.000 0.758 400 L HN 0.730 nan 8.230 nan 0.000 0.983 401 N N 2.949 121.743 118.700 0.158 0.000 3.026 401 N HA -0.011 4.728 4.740 -0.001 0.000 0.320 401 N C 0.337 175.999 175.510 0.252 0.000 1.260 401 N CA 0.577 53.783 53.050 0.259 0.000 1.139 401 N CB -0.526 38.072 38.487 0.184 0.000 1.416 401 N HN 0.441 nan 8.380 nan 0.000 0.565 402 V N 0.137 120.208 119.914 0.261 0.000 4.519 402 V HA -0.086 4.034 4.120 -0.001 0.000 0.264 402 V C 0.629 176.942 176.094 0.364 0.000 0.975 402 V CA 0.488 62.940 62.300 0.253 0.000 0.704 402 V CB 0.235 32.167 31.823 0.183 0.000 1.119 402 V HN 0.564 nan 8.190 nan 0.000 0.345 403 H N -0.941 118.236 119.070 0.179 0.000 2.503 403 H HA 0.268 4.823 4.556 -0.001 0.000 0.296 403 H C 0.688 176.106 175.328 0.149 0.000 1.097 403 H CA 0.254 56.375 56.048 0.122 0.000 1.055 403 H CB -0.528 29.277 29.762 0.071 0.000 1.580 403 H HN 0.653 nan 8.280 nan 0.000 0.546 404 Y N -1.597 118.733 120.300 0.050 0.000 2.561 404 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 404 Y C 1.345 177.232 175.900 -0.023 0.000 1.141 404 Y CA 0.137 58.248 58.100 0.017 0.000 1.303 404 Y CB -0.249 38.229 38.460 0.030 0.000 1.015 404 Y HN 0.063 nan 8.280 nan 0.000 0.547 405 I N 1.276 121.463 120.570 -0.639 0.000 2.113 405 I HA -0.443 3.727 4.170 -0.001 0.000 0.242 405 I C 2.930 178.842 176.117 -0.343 0.000 1.057 405 I CA 1.418 62.360 61.300 -0.597 0.000 1.314 405 I CB -1.992 35.780 38.000 -0.380 0.000 1.022 405 I HN 0.632 nan 8.210 nan 0.000 0.408 406 C N 1.434 120.558 119.300 -0.292 0.000 2.375 406 C HA -0.245 4.215 4.460 -0.001 0.000 0.274 406 C C 2.758 177.748 174.990 -0.001 0.000 1.190 406 C CA 1.853 60.799 59.018 -0.120 0.000 1.775 406 C CB -1.135 26.565 27.740 -0.067 0.000 2.067 406 C HN 0.544 nan 8.230 nan 0.000 0.463 407 E N 0.009 120.183 120.200 -0.043 0.000 2.150 407 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 407 E C 2.438 179.020 176.600 -0.030 0.000 0.985 407 E CA 1.460 57.853 56.400 -0.011 0.000 0.814 407 E CB -0.127 29.588 29.700 0.025 0.000 0.752 407 E HN 0.684 nan 8.360 nan 0.000 0.466 408 S N 0.827 116.451 115.700 -0.127 0.000 2.345 408 S HA -0.154 4.316 4.470 -0.001 0.000 0.220 408 S C 2.161 176.762 174.600 0.001 0.000 1.031 408 S CA 1.035 59.173 58.200 -0.103 0.000 0.996 408 S CB -0.191 62.855 63.200 -0.255 0.000 0.882 408 S HN 0.384 nan 8.310 nan 0.000 0.445 409 A N 1.181 123.999 122.820 -0.003 0.000 2.019 409 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 409 A C 2.274 180.089 177.584 0.384 0.000 1.164 409 A CA 1.669 53.752 52.037 0.076 0.000 0.644 409 A CB -0.719 18.006 19.000 -0.459 0.000 0.805 409 A HN 0.424 nan 8.150 nan 0.000 0.449 410 S N -0.441 115.502 115.700 0.404 0.000 2.356 410 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 410 S C 2.067 176.790 174.600 0.206 0.000 1.032 410 S CA 1.417 59.837 58.200 0.367 0.000 1.005 410 S CB -0.284 62.979 63.200 0.105 0.000 0.867 410 S HN 0.649 nan 8.310 nan 0.000 0.449 411 R N 0.742 121.286 120.500 0.072 0.000 2.083 411 R HA -0.031 4.308 4.340 -0.001 0.000 0.237 411 R C 2.349 178.740 176.300 0.151 0.000 1.137 411 R CA 1.218 57.348 56.100 0.049 0.000 0.951 411 R CB -0.547 29.764 30.300 0.018 0.000 0.851 411 R HN 0.328 nan 8.270 nan 0.000 0.434 412 L N 0.795 122.127 121.223 0.183 0.000 1.994 412 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 412 L C 2.418 179.460 176.870 0.288 0.000 1.071 412 L CA 1.224 56.179 54.840 0.192 0.000 0.745 412 L CB -0.374 41.806 42.059 0.201 0.000 0.892 412 L HN 0.336 nan 8.230 nan 0.000 0.431 413 L N -0.776 120.700 121.223 0.421 0.000 1.990 413 L HA -0.319 4.020 4.340 -0.001 0.000 0.213 413 L C 2.610 179.548 176.870 0.112 0.000 1.072 413 L CA 2.184 57.187 54.840 0.271 0.000 0.755 413 L CB -0.747 41.388 42.059 0.127 0.000 0.889 413 L HN 0.161 nan 8.230 nan 0.000 0.432 414 F N -0.048 119.846 119.950 -0.094 0.000 2.075 414 F HA -0.233 4.295 4.527 0.001 0.000 0.297 414 F C 2.469 178.082 175.800 -0.312 0.000 1.113 414 F CA 1.570 59.432 58.000 -0.229 0.000 1.218 414 F CB -0.979 37.962 39.000 -0.098 0.000 0.984 414 F HN 0.078 nan 8.300 nan 0.000 0.472 415 L N -0.515 120.785 121.223 0.128 0.000 2.079 415 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 415 L C 2.317 179.212 176.870 0.042 0.000 1.081 415 L CA 1.737 56.642 54.840 0.109 0.000 0.752 415 L CB -0.860 41.259 42.059 0.100 0.000 0.896 415 L HN 0.005 nan 8.230 nan 0.000 0.433 416 S N -0.715 114.992 115.700 0.012 0.000 2.368 416 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 416 S C 1.880 176.469 174.600 -0.019 0.000 1.030 416 S CA 1.691 59.894 58.200 0.004 0.000 0.999 416 S CB -0.268 62.962 63.200 0.050 0.000 0.844 416 S HN 0.415 nan 8.310 nan 0.000 0.459 417 M N 0.938 120.432 119.600 -0.177 0.000 2.175 417 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 417 M C 1.806 178.004 176.300 -0.170 0.000 1.063 417 M CA 1.472 56.625 55.300 -0.245 0.000 1.119 417 M CB -1.538 30.811 32.600 -0.419 0.000 1.377 417 M HN 0.334 nan 8.290 nan 0.000 0.415 418 H N -1.935 117.132 119.070 -0.006 0.000 2.333 418 H HA -0.139 4.416 4.556 -0.002 0.000 0.302 418 H C 1.867 177.175 175.328 -0.034 0.000 1.075 418 H CA 1.336 57.378 56.048 -0.011 0.000 1.348 418 H CB -1.066 28.718 29.762 0.036 0.000 1.393 418 H HN 0.576 nan 8.280 nan 0.000 0.509 419 W N 2.104 123.373 121.300 -0.052 0.000 2.290 419 W HA -0.312 4.348 4.660 -0.002 0.000 0.318 419 W C 2.678 179.050 176.519 -0.246 0.000 1.248 419 W CA 2.918 60.168 57.345 -0.158 0.000 1.263 419 W CB -0.279 29.075 29.460 -0.177 0.000 1.147 419 W HN 0.184 nan 8.180 nan 0.000 0.494 420 A N 0.832 123.556 122.820 -0.161 0.000 1.897 420 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 420 A C 1.922 178.945 177.584 -0.935 0.000 1.181 420 A CA 1.819 53.463 52.037 -0.655 0.000 0.620 420 A CB -0.953 17.725 19.000 -0.537 0.000 0.821 420 A HN 0.507 nan 8.150 nan 0.000 0.443 421 R N -0.180 120.010 120.500 -0.516 0.000 2.285 421 R HA 0.066 4.405 4.340 -0.001 0.000 0.213 421 R C 1.018 177.309 176.300 -0.014 0.000 1.068 421 R CA 1.736 57.781 56.100 -0.091 0.000 1.004 421 R CB -0.545 29.818 30.300 0.105 0.000 0.873 421 R HN 0.246 nan 8.270 nan 0.000 0.467 422 S N 0.632 116.223 115.700 -0.182 0.000 2.575 422 S HA 0.248 4.718 4.470 -0.001 0.000 0.215 422 S C 0.312 174.777 174.600 -0.225 0.000 0.966 422 S CA -0.287 57.813 58.200 -0.165 0.000 0.911 422 S CB 0.117 63.194 63.200 -0.204 0.000 0.780 422 S HN 0.184 nan 8.310 nan 0.000 0.514 423 I N 3.061 123.471 120.570 -0.267 0.000 2.379 423 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 423 I C -1.856 174.234 176.117 -0.045 0.000 1.063 423 I CA -2.274 58.882 61.300 -0.239 0.000 1.351 423 I CB 0.467 38.305 38.000 -0.270 0.000 1.410 423 I HN -0.115 nan 8.210 nan 0.000 0.505 424 P HA -0.150 nan 4.420 nan 0.000 0.220 424 P C 1.145 178.416 177.300 -0.048 0.000 1.144 424 P CA 1.135 64.222 63.100 -0.020 0.000 0.800 424 P CB 0.467 32.163 31.700 -0.008 0.000 0.772 425 A N -2.945 119.792 122.820 -0.138 0.000 2.267 425 A HA 0.081 4.401 4.320 -0.001 0.000 0.213 425 A C 1.690 179.078 177.584 -0.327 0.000 1.192 425 A CA 0.038 51.786 52.037 -0.482 0.000 0.851 425 A CB -1.149 17.136 19.000 -1.192 0.000 0.881 425 A HN 0.124 nan 8.150 nan 0.000 0.494 426 F N 0.219 120.105 119.950 -0.107 0.000 2.179 426 F HA -0.007 4.520 4.527 0.001 0.000 0.292 426 F C 2.199 178.010 175.800 0.020 0.000 1.089 426 F CA 1.474 59.507 58.000 0.055 0.000 1.295 426 F CB 0.006 39.000 39.000 -0.010 0.000 1.041 426 F HN 0.125 nan 8.300 nan 0.000 0.487 427 Q N 0.698 120.510 119.800 0.019 0.000 2.226 427 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 427 Q C 2.373 178.323 176.000 -0.083 0.000 0.975 427 Q CA 1.187 56.949 55.803 -0.069 0.000 0.866 427 Q CB -0.919 27.834 28.738 0.025 0.000 0.915 427 Q HN 0.539 nan 8.270 nan 0.000 0.440 428 A N 0.600 123.400 122.820 -0.034 0.000 2.019 428 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 428 A C 2.105 179.695 177.584 0.009 0.000 1.164 428 A CA 0.895 52.941 52.037 0.016 0.000 0.644 428 A CB -0.583 18.472 19.000 0.092 0.000 0.805 428 A HN 0.352 nan 8.150 nan 0.000 0.449 429 L N -1.105 120.097 121.223 -0.036 0.000 2.362 429 L HA 0.132 4.472 4.340 -0.001 0.000 0.219 429 L C 1.310 178.126 176.870 -0.090 0.000 1.134 429 L CA 0.418 55.238 54.840 -0.033 0.000 0.807 429 L CB -1.100 40.925 42.059 -0.058 0.000 0.927 429 L HN 0.625 nan 8.230 nan 0.000 0.447 430 G N -0.158 108.563 108.800 -0.132 0.000 2.722 430 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.686 430 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.686 430 G C 0.088 174.900 174.900 -0.146 0.000 1.282 430 G CA 0.026 45.061 45.100 -0.108 0.000 0.817 430 G HN 0.131 nan 8.290 nan 0.000 0.605 431 Q N 0.373 120.107 119.800 -0.111 0.000 2.045 431 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 431 Q C 2.165 178.104 176.000 -0.102 0.000 0.991 431 Q CA 3.009 58.749 55.803 -0.106 0.000 0.851 431 Q CB -0.329 28.366 28.738 -0.071 0.000 0.911 431 Q HN 0.709 nan 8.270 nan 0.000 0.418 432 D N -0.843 119.510 120.400 -0.079 0.000 2.133 432 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 432 D C 1.943 178.206 176.300 -0.062 0.000 0.997 432 D CA 1.468 55.430 54.000 -0.064 0.000 0.840 432 D CB -0.641 40.132 40.800 -0.046 0.000 0.947 432 D HN 0.410 nan 8.370 nan 0.000 0.452 433 C N 0.620 119.875 119.300 -0.075 0.000 2.505 433 C HA -0.006 4.453 4.460 -0.001 0.000 0.279 433 C C 2.396 177.327 174.990 -0.099 0.000 1.316 433 C CA 0.195 59.175 59.018 -0.064 0.000 1.720 433 C CB -1.032 26.677 27.740 -0.052 0.000 2.050 433 C HN 0.218 nan 8.230 nan 0.000 0.493 434 N N 0.715 119.284 118.700 -0.218 0.000 2.007 434 N HA -0.159 4.580 4.740 -0.001 0.000 0.197 434 N C 1.912 177.405 175.510 -0.028 0.000 1.050 434 N CA 2.301 55.169 53.050 -0.304 0.000 0.856 434 N CB -1.362 36.827 38.487 -0.498 0.000 1.050 434 N HN 0.605 nan 8.380 nan 0.000 0.423 435 T N 0.179 114.704 114.554 -0.049 0.000 2.802 435 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 435 T C 1.857 176.541 174.700 -0.028 0.000 1.062 435 T CA 1.949 64.026 62.100 -0.039 0.000 1.133 435 T CB -0.170 68.643 68.868 -0.092 0.000 0.852 435 T HN 0.187 nan 8.240 nan 0.000 0.485 436 S N 0.603 116.289 115.700 -0.023 0.000 2.371 436 S HA 0.125 4.594 4.470 -0.001 0.000 0.221 436 S C 1.724 176.325 174.600 0.001 0.000 1.036 436 S CA 0.604 58.797 58.200 -0.013 0.000 0.965 436 S CB -0.567 62.627 63.200 -0.009 0.000 0.845 436 S HN 0.351 nan 8.310 nan 0.000 0.475 437 L N 2.553 123.789 121.223 0.023 0.000 1.991 437 L HA -0.152 4.187 4.340 -0.001 0.000 0.221 437 L C 2.264 179.139 176.870 0.009 0.000 1.079 437 L CA 1.807 56.668 54.840 0.034 0.000 0.778 437 L CB -0.993 41.126 42.059 0.100 0.000 0.893 437 L HN 0.165 nan 8.230 nan 0.000 0.437 438 V N -0.464 119.491 119.914 0.068 0.000 2.343 438 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 438 V C 2.641 178.767 176.094 0.053 0.000 1.051 438 V CA 1.791 64.123 62.300 0.052 0.000 1.036 438 V CB -0.792 31.067 31.823 0.061 0.000 0.654 438 V HN 0.441 nan 8.190 nan 0.000 0.451 439 R N -0.024 120.491 120.500 0.025 0.000 2.249 439 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 439 R C 1.980 178.317 176.300 0.061 0.000 1.121 439 R CA 1.325 57.452 56.100 0.044 0.000 0.997 439 R CB -0.313 29.984 30.300 -0.005 0.000 0.867 439 R HN 0.564 nan 8.270 nan 0.000 0.465 440 A N -0.377 122.401 122.820 -0.070 0.000 2.267 440 A HA 0.009 4.328 4.320 -0.001 0.000 0.213 440 A C 1.445 178.760 177.584 -0.448 0.000 1.192 440 A CA 0.423 52.286 52.037 -0.290 0.000 0.851 440 A CB 0.180 18.895 19.000 -0.474 0.000 0.881 440 A HN 0.542 nan 8.150 nan 0.000 0.494 441 C N -3.231 115.947 119.300 -0.204 0.000 3.725 441 C HA 0.298 4.757 4.460 -0.001 0.000 0.294 441 C C 1.506 176.436 174.990 -0.101 0.000 2.443 441 C CA -0.397 58.513 59.018 -0.180 0.000 1.613 441 C CB -1.831 25.824 27.740 -0.142 0.000 3.378 441 C HN 0.751 nan 8.230 nan 0.000 0.406 442 W N 1.858 123.109 121.300 -0.081 0.000 2.425 442 W HA -0.044 4.615 4.660 -0.001 0.000 0.277 442 W C 1.429 177.958 176.519 0.017 0.000 1.231 442 W CA 1.199 58.509 57.345 -0.058 0.000 1.248 442 W CB -1.007 28.393 29.460 -0.100 0.000 1.117 442 W HN 0.510 nan 8.180 nan 0.000 0.568 443 N N 1.011 119.068 118.700 -1.072 0.000 2.250 443 N HA -0.150 4.589 4.740 -0.001 0.000 0.181 443 N C 1.719 177.002 175.510 -0.378 0.000 1.017 443 N CA 1.940 54.377 53.050 -1.022 0.000 0.866 443 N CB -0.312 37.497 38.487 -1.130 0.000 0.985 443 N HN 0.251 nan 8.380 nan 0.000 0.429 444 E N -0.213 119.817 120.200 -0.284 0.000 2.017 444 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 444 E C 1.744 178.264 176.600 -0.133 0.000 0.997 444 E CA 1.012 57.302 56.400 -0.183 0.000 0.804 444 E CB -0.166 29.467 29.700 -0.112 0.000 0.757 444 E HN 0.210 nan 8.360 nan 0.000 0.448 445 L N 0.413 121.586 121.223 -0.084 0.000 1.971 445 L HA -0.224 4.116 4.340 -0.001 0.000 0.215 445 L C 2.282 179.124 176.870 -0.047 0.000 1.072 445 L CA 1.681 56.478 54.840 -0.073 0.000 0.758 445 L CB -0.896 41.148 42.059 -0.025 0.000 0.889 445 L HN 0.138 nan 8.230 nan 0.000 0.433 446 F N 0.299 120.189 119.950 -0.100 0.000 2.087 446 F HA -0.333 4.194 4.527 -0.000 0.000 0.299 446 F C 2.482 178.185 175.800 -0.161 0.000 1.100 446 F CA 2.333 60.286 58.000 -0.078 0.000 1.226 446 F CB -0.806 38.219 39.000 0.043 0.000 0.983 446 F HN 0.116 nan 8.300 nan 0.000 0.479 447 T N 1.114 115.525 114.554 -0.239 0.000 2.821 447 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 447 T C 2.245 176.824 174.700 -0.202 0.000 1.046 447 T CA 1.419 63.334 62.100 -0.307 0.000 1.139 447 T CB -0.575 68.118 68.868 -0.291 0.000 0.871 447 T HN 0.260 nan 8.240 nan 0.000 0.454 448 L N 0.672 121.810 121.223 -0.141 0.000 2.042 448 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 448 L C 2.878 179.657 176.870 -0.153 0.000 1.076 448 L CA 1.462 56.313 54.840 0.019 0.000 0.749 448 L CB -0.682 41.379 42.059 0.002 0.000 0.893 448 L HN 0.397 nan 8.230 nan 0.000 0.432 449 G N -1.032 107.580 108.800 -0.313 0.000 2.464 449 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 449 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 449 G C 1.621 176.260 174.900 -0.436 0.000 1.138 449 G CA 0.044 44.883 45.100 -0.435 0.000 0.793 449 G HN 0.195 nan 8.290 nan 0.000 0.539 450 L N 0.610 121.551 121.223 -0.470 0.000 1.989 450 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 450 L C 3.354 180.066 176.870 -0.263 0.000 1.071 450 L CA 1.455 56.015 54.840 -0.466 0.000 0.749 450 L CB -0.249 41.487 42.059 -0.537 0.000 0.890 450 L HN 0.317 nan 8.230 nan 0.000 0.431 451 A N -1.117 121.618 122.820 -0.143 0.000 1.933 451 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 451 A C 2.183 179.681 177.584 -0.144 0.000 1.175 451 A CA 1.817 53.817 52.037 -0.062 0.000 0.628 451 A CB -0.553 18.490 19.000 0.072 0.000 0.814 451 A HN 0.572 nan 8.150 nan 0.000 0.444 452 Q N -0.911 118.650 119.800 -0.399 0.000 2.119 452 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 452 Q C 1.023 176.809 176.000 -0.357 0.000 0.972 452 Q CA 1.775 57.178 55.803 -0.667 0.000 0.847 452 Q CB -0.163 27.775 28.738 -1.334 0.000 0.903 452 Q HN 0.657 nan 8.270 nan 0.000 0.433 453 C N 0.244 119.361 119.300 -0.305 0.000 2.778 453 C HA 0.512 4.971 4.460 -0.001 0.000 0.294 453 C C 1.755 176.652 174.990 -0.154 0.000 1.331 453 C CA -0.318 58.576 59.018 -0.206 0.000 1.741 453 C CB -0.705 26.913 27.740 -0.203 0.000 2.106 453 C HN 0.510 nan 8.230 nan 0.000 0.603 454 A N 1.576 124.310 122.820 -0.144 0.000 2.259 454 A HA -0.185 4.134 4.320 -0.001 0.000 0.212 454 A C 2.203 179.747 177.584 -0.068 0.000 1.178 454 A CA 1.693 53.669 52.037 -0.101 0.000 0.734 454 A CB -0.292 18.657 19.000 -0.084 0.000 0.774 454 A HN 0.768 nan 8.150 nan 0.000 0.481 455 Q N 0.341 120.101 119.800 -0.067 0.000 2.268 455 Q HA -0.195 4.145 4.340 -0.001 0.000 0.210 455 Q C 1.479 177.457 176.000 -0.036 0.000 0.988 455 Q CA 2.380 58.155 55.803 -0.046 0.000 0.883 455 Q CB -1.491 27.221 28.738 -0.044 0.000 0.911 455 Q HN 0.753 nan 8.270 nan 0.000 0.430 456 V N -1.431 118.459 119.914 -0.040 0.000 2.436 456 V HA 0.100 4.219 4.120 -0.001 0.000 0.240 456 V C 1.505 177.593 176.094 -0.009 0.000 1.040 456 V CA 0.574 62.861 62.300 -0.022 0.000 1.052 456 V CB -1.137 30.675 31.823 -0.019 0.000 0.707 456 V HN 0.542 nan 8.190 nan 0.000 0.469 457 M N 2.060 121.650 119.600 -0.016 0.000 3.026 457 M HA 0.083 4.562 4.480 -0.001 0.000 0.349 457 M C 0.622 176.931 176.300 0.015 0.000 1.803 457 M CA 1.255 56.560 55.300 0.007 0.000 1.404 457 M CB -0.282 32.324 32.600 0.009 0.000 1.993 457 M HN 0.331 nan 8.290 nan 0.000 0.469 458 S N 4.429 120.145 115.700 0.026 0.000 2.552 458 S HA 0.247 4.717 4.470 -0.001 0.000 0.246 458 S C 0.318 174.942 174.600 0.039 0.000 1.019 458 S CA -0.719 57.500 58.200 0.031 0.000 1.045 458 S CB 0.017 63.237 63.200 0.033 0.000 0.784 458 S HN 0.748 nan 8.310 nan 0.000 0.453 459 L N 3.013 124.259 121.223 0.038 0.000 2.415 459 L HA 0.273 4.612 4.340 -0.001 0.000 0.269 459 L C 0.604 177.481 176.870 0.012 0.000 1.244 459 L CA 0.319 55.174 54.840 0.025 0.000 1.113 459 L CB -0.609 41.465 42.059 0.026 0.000 1.352 459 L HN 0.300 nan 8.230 nan 0.000 0.433 460 S N 0.390 116.103 115.700 0.021 0.000 3.122 460 S HA -0.014 4.455 4.470 -0.001 0.000 0.249 460 S C 1.394 176.001 174.600 0.011 0.000 1.334 460 S CA -0.213 57.999 58.200 0.021 0.000 1.251 460 S CB -0.495 62.723 63.200 0.030 0.000 1.034 460 S HN 0.690 nan 8.310 nan 0.000 0.478 461 T N 0.070 114.615 114.554 -0.014 0.000 4.210 461 T HA 0.252 4.601 4.350 -0.001 0.000 0.229 461 T C 0.236 174.920 174.700 -0.026 0.000 0.813 461 T CA -0.221 61.860 62.100 -0.031 0.000 0.888 461 T CB -1.164 67.642 68.868 -0.104 0.000 1.327 461 T HN 0.424 nan 8.240 nan 0.000 0.739 462 I N 2.733 123.303 120.570 -0.001 0.000 2.448 462 I HA 0.283 4.452 4.170 -0.001 0.000 0.284 462 I C 0.131 176.254 176.117 0.010 0.000 1.135 462 I CA -0.742 60.562 61.300 0.007 0.000 1.207 462 I CB 0.361 38.373 38.000 0.020 0.000 1.548 462 I HN 0.295 nan 8.210 nan 0.000 0.543 463 L N 3.881 125.107 121.223 0.006 0.000 2.360 463 L HA 0.304 4.643 4.340 -0.001 0.000 0.276 463 L C 1.070 177.943 176.870 0.005 0.000 1.121 463 L CA -0.280 54.564 54.840 0.007 0.000 0.845 463 L CB 0.865 42.928 42.059 0.007 0.000 1.143 463 L HN 0.532 nan 8.230 nan 0.000 0.452 464 A N 4.420 127.244 122.820 0.005 0.000 2.906 464 A HA 0.534 4.853 4.320 -0.001 0.000 0.289 464 A C 0.933 178.517 177.584 0.001 0.000 1.675 464 A CA 0.435 52.474 52.037 0.004 0.000 1.372 464 A CB -0.766 18.237 19.000 0.005 0.000 1.091 464 A HN 1.150 nan 8.150 nan 0.000 0.579 484 I N 1.044 121.616 120.570 0.003 0.000 3.712 484 I HA 0.196 4.366 4.170 -0.001 0.000 0.342 484 I C 0.407 176.528 176.117 0.006 0.000 1.487 484 I CA -0.520 60.782 61.300 0.003 0.000 1.179 484 I CB 0.184 38.184 38.000 0.001 0.000 1.403 484 I HN -0.064 nan 8.210 nan 0.000 0.444 485 K N 3.052 123.457 120.400 0.008 0.000 2.419 485 K HA 0.004 4.323 4.320 -0.001 0.000 0.282 485 K C 0.428 177.039 176.600 0.017 0.000 1.056 485 K CA 0.081 56.376 56.287 0.012 0.000 1.035 485 K CB 0.797 33.303 32.500 0.010 0.000 0.921 485 K HN 0.325 nan 8.250 nan 0.000 0.472 486 Q N 2.172 121.987 119.800 0.025 0.000 3.170 486 Q HA 0.092 4.431 4.340 -0.001 0.000 0.346 486 Q C 0.638 176.677 176.000 0.064 0.000 1.333 486 Q CA -0.105 55.720 55.803 0.037 0.000 0.958 486 Q CB -0.204 28.555 28.738 0.035 0.000 1.600 486 Q HN 0.236 nan 8.270 nan 0.000 0.482 487 V N -0.270 119.676 119.914 0.055 0.000 3.041 487 V HA -0.132 3.987 4.120 -0.001 0.000 0.260 487 V C 1.687 177.848 176.094 0.112 0.000 1.105 487 V CA 1.039 63.381 62.300 0.071 0.000 1.125 487 V CB -0.626 31.214 31.823 0.029 0.000 0.730 487 V HN 0.534 nan 8.190 nan 0.000 0.479 488 M N -0.316 119.338 119.600 0.090 0.000 2.156 488 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 488 M C 2.158 178.556 176.300 0.163 0.000 1.067 488 M CA 1.511 56.874 55.300 0.105 0.000 1.131 488 M CB -0.982 31.653 32.600 0.058 0.000 1.368 488 M HN 0.419 nan 8.290 nan 0.000 0.416 489 E N -0.734 119.548 120.200 0.136 0.000 2.085 489 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 489 E C 2.126 178.878 176.600 0.254 0.000 0.994 489 E CA 1.149 57.653 56.400 0.174 0.000 0.801 489 E CB -0.332 29.431 29.700 0.106 0.000 0.743 489 E HN 0.526 nan 8.360 nan 0.000 0.453 490 H N 0.934 120.085 119.070 0.134 0.000 2.321 490 H HA -0.082 4.473 4.556 -0.001 0.000 0.300 490 H C 2.151 177.551 175.328 0.120 0.000 1.087 490 H CA 1.394 57.511 56.048 0.113 0.000 1.319 490 H CB -0.043 29.765 29.762 0.075 0.000 1.379 490 H HN 0.136 nan 8.280 nan 0.000 0.501 491 I N 0.173 120.884 120.570 0.235 0.000 2.208 491 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 491 I C 2.794 178.984 176.117 0.123 0.000 1.097 491 I CA 1.181 62.578 61.300 0.162 0.000 1.363 491 I CB -0.540 37.546 38.000 0.143 0.000 1.051 491 I HN 0.441 nan 8.210 nan 0.000 0.413 492 W N 3.137 124.443 121.300 0.009 0.000 2.332 492 W HA -0.253 4.406 4.660 -0.001 0.000 0.321 492 W C 2.283 178.792 176.519 -0.017 0.000 1.219 492 W CA 1.642 58.987 57.345 0.001 0.000 1.277 492 W CB -0.391 29.072 29.460 0.005 0.000 1.161 492 W HN 0.052 nan 8.180 nan 0.000 0.476 493 K N 0.300 120.673 120.400 -0.044 0.000 2.063 493 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 493 K C 2.048 178.519 176.600 -0.215 0.000 1.048 493 K CA 1.802 57.980 56.287 -0.182 0.000 0.928 493 K CB -0.784 31.675 32.500 -0.069 0.000 0.713 493 K HN 0.145 nan 8.250 nan 0.000 0.442 494 L N 2.053 123.157 121.223 -0.197 0.000 2.017 494 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 494 L C 2.672 179.502 176.870 -0.067 0.000 1.073 494 L CA 1.802 56.571 54.840 -0.118 0.000 0.745 494 L CB -0.640 41.385 42.059 -0.057 0.000 0.894 494 L HN 0.262 nan 8.230 nan 0.000 0.432 495 Q N -1.233 118.493 119.800 -0.124 0.000 2.046 495 Q HA -0.261 4.078 4.340 -0.001 0.000 0.200 495 Q C 2.001 177.869 176.000 -0.220 0.000 0.975 495 Q CA 1.763 57.482 55.803 -0.140 0.000 0.836 495 Q CB -0.504 28.151 28.738 -0.139 0.000 0.896 495 Q HN 0.418 nan 8.270 nan 0.000 0.428 496 E N 0.129 120.086 120.200 -0.406 0.000 2.153 496 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 496 E C 1.392 177.863 176.600 -0.214 0.000 0.988 496 E CA 1.093 57.225 56.400 -0.446 0.000 0.811 496 E CB -0.308 28.920 29.700 -0.786 0.000 0.746 496 E HN 0.573 nan 8.360 nan 0.000 0.466 497 F N -0.668 119.135 119.950 -0.245 0.000 2.187 497 F HA -0.119 4.407 4.527 -0.000 0.000 0.295 497 F C 2.103 177.827 175.800 -0.126 0.000 1.091 497 F CA 0.995 58.897 58.000 -0.163 0.000 1.308 497 F CB -0.432 38.483 39.000 -0.142 0.000 1.030 497 F HN 0.030 nan 8.300 nan 0.000 0.487 498 C N 1.018 120.293 119.300 -0.041 0.000 2.413 498 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 498 C C 2.522 177.395 174.990 -0.195 0.000 1.236 498 C CA 1.751 60.701 59.018 -0.113 0.000 1.735 498 C CB -1.801 25.917 27.740 -0.036 0.000 2.031 498 C HN 0.584 nan 8.230 nan 0.000 0.474 499 N N 1.097 119.692 118.700 -0.174 0.000 2.061 499 N HA -0.195 4.545 4.740 -0.001 0.000 0.193 499 N C 1.896 177.286 175.510 -0.201 0.000 1.030 499 N CA 1.976 54.926 53.050 -0.167 0.000 0.856 499 N CB -0.207 38.180 38.487 -0.166 0.000 1.023 499 N HN 0.657 nan 8.380 nan 0.000 0.424 500 S N 0.630 116.172 115.700 -0.264 0.000 2.368 500 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 500 S C 1.904 176.322 174.600 -0.304 0.000 1.030 500 S CA 0.947 58.988 58.200 -0.265 0.000 0.999 500 S CB -0.207 62.825 63.200 -0.281 0.000 0.844 500 S HN 0.166 nan 8.310 nan 0.000 0.459 501 M N 1.621 120.958 119.600 -0.438 0.000 2.229 501 M HA 0.134 4.614 4.480 -0.001 0.000 0.264 501 M C 2.629 178.801 176.300 -0.213 0.000 1.063 501 M CA 1.352 56.421 55.300 -0.384 0.000 1.114 501 M CB -1.780 30.537 32.600 -0.471 0.000 1.387 501 M HN 0.599 nan 8.290 nan 0.000 0.420 502 A N 0.589 123.310 122.820 -0.166 0.000 1.873 502 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 502 A C 2.289 179.815 177.584 -0.096 0.000 1.186 502 A CA 1.886 53.865 52.037 -0.097 0.000 0.616 502 A CB -0.642 18.309 19.000 -0.081 0.000 0.823 502 A HN 0.465 nan 8.150 nan 0.000 0.442 503 K N -0.364 119.969 120.400 -0.111 0.000 2.113 503 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 503 K C 1.429 177.968 176.600 -0.101 0.000 1.047 503 K CA 1.604 57.834 56.287 -0.095 0.000 0.928 503 K CB -0.329 32.112 32.500 -0.099 0.000 0.716 503 K HN 0.440 nan 8.250 nan 0.000 0.446 504 L N 0.865 122.007 121.223 -0.134 0.000 2.599 504 L HA -0.004 4.336 4.340 -0.001 0.000 0.230 504 L C -0.034 176.744 176.870 -0.153 0.000 1.141 504 L CA 0.191 54.942 54.840 -0.149 0.000 0.877 504 L CB -0.097 41.852 42.059 -0.183 0.000 1.009 504 L HN 0.248 nan 8.230 nan 0.000 0.447 505 D N 1.330 121.660 120.400 -0.117 0.000 2.735 505 D HA -0.192 4.448 4.640 -0.001 0.000 0.235 505 D C -0.060 176.178 176.300 -0.103 0.000 1.175 505 D CA 0.565 54.517 54.000 -0.079 0.000 0.683 505 D CB -0.462 40.309 40.800 -0.049 0.000 1.008 505 D HN 0.075 nan 8.370 nan 0.000 0.416 506 I N 1.802 122.276 120.570 -0.159 0.000 2.618 506 I HA -0.030 4.139 4.170 -0.001 0.000 0.284 506 I C 1.235 177.308 176.117 -0.073 0.000 1.146 506 I CA 0.069 61.222 61.300 -0.245 0.000 1.425 506 I CB 0.539 38.167 38.000 -0.621 0.000 1.383 506 I HN 0.084 nan 8.210 nan 0.000 0.562 507 D N 4.661 125.086 120.400 0.043 0.000 2.388 507 D HA 0.192 4.831 4.640 -0.001 0.000 0.254 507 D C 1.220 177.657 176.300 0.229 0.000 1.111 507 D CA -0.254 53.866 54.000 0.200 0.000 0.993 507 D CB 1.129 42.139 40.800 0.351 0.000 1.118 507 D HN 0.551 nan 8.370 nan 0.000 0.502 508 G N 0.022 108.963 108.800 0.235 0.000 2.505 508 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.220 508 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.220 508 G C 1.374 176.342 174.900 0.113 0.000 1.145 508 G CA 0.882 46.086 45.100 0.173 0.000 0.761 508 G HN 0.586 nan 8.290 nan 0.000 0.571 509 Y N 0.922 121.207 120.300 -0.025 0.000 2.114 509 Y HA -0.098 4.452 4.550 -0.001 0.000 0.284 509 Y C 3.013 178.896 175.900 -0.028 0.000 1.143 509 Y CA 1.988 59.988 58.100 -0.167 0.000 1.135 509 Y CB -0.086 37.895 38.460 -0.798 0.000 0.980 509 Y HN 0.313 nan 8.280 nan 0.000 0.499 510 E N -1.287 118.995 120.200 0.137 0.000 2.110 510 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 510 E C 1.856 178.514 176.600 0.096 0.000 0.988 510 E CA 1.476 57.955 56.400 0.132 0.000 0.804 510 E CB -0.373 29.361 29.700 0.057 0.000 0.745 510 E HN 0.477 nan 8.360 nan 0.000 0.458 511 Y N 0.760 121.086 120.300 0.043 0.000 2.097 511 Y HA -0.253 4.296 4.550 -0.001 0.000 0.282 511 Y C 2.471 178.308 175.900 -0.105 0.000 1.152 511 Y CA 1.265 59.332 58.100 -0.055 0.000 1.136 511 Y CB -0.823 37.562 38.460 -0.124 0.000 0.975 511 Y HN 0.045 nan 8.280 nan 0.000 0.498 512 A N -1.125 121.736 122.820 0.068 0.000 1.948 512 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 512 A C 1.968 179.611 177.584 0.097 0.000 1.177 512 A CA 1.975 54.020 52.037 0.013 0.000 0.636 512 A CB -1.181 17.806 19.000 -0.022 0.000 0.815 512 A HN 0.584 nan 8.150 nan 0.000 0.449 513 Y N -1.590 118.788 120.300 0.130 0.000 2.269 513 Y HA 0.007 4.557 4.550 -0.001 0.000 0.294 513 Y C 2.180 178.168 175.900 0.146 0.000 1.120 513 Y CA 0.700 58.892 58.100 0.153 0.000 1.159 513 Y CB -0.194 38.347 38.460 0.136 0.000 1.024 513 Y HN 0.199 nan 8.280 nan 0.000 0.532 514 L N 0.845 122.219 121.223 0.250 0.000 2.043 514 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 514 L C 1.988 178.938 176.870 0.133 0.000 1.075 514 L CA 1.817 56.755 54.840 0.162 0.000 0.752 514 L CB -0.865 41.249 42.059 0.093 0.000 0.891 514 L HN 0.160 nan 8.230 nan 0.000 0.432 515 K N -1.287 119.147 120.400 0.058 0.000 2.209 515 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 515 K C 2.035 178.739 176.600 0.174 0.000 1.048 515 K CA 1.169 57.438 56.287 -0.031 0.000 0.940 515 K CB -0.221 31.981 32.500 -0.497 0.000 0.729 515 K HN 0.371 nan 8.250 nan 0.000 0.451 516 A N 1.449 124.453 122.820 0.307 0.000 1.854 516 A HA -0.094 4.226 4.320 -0.001 0.000 0.214 516 A C 2.108 179.932 177.584 0.401 0.000 1.192 516 A CA 1.040 53.308 52.037 0.385 0.000 0.611 516 A CB -0.488 18.678 19.000 0.276 0.000 0.832 516 A HN 0.139 nan 8.150 nan 0.000 0.442 517 I N -0.161 120.610 120.570 0.336 0.000 2.264 517 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 517 I C 2.286 178.550 176.117 0.245 0.000 1.111 517 I CA 1.077 62.559 61.300 0.304 0.000 1.382 517 I CB -0.296 37.845 38.000 0.235 0.000 1.060 517 I HN 0.149 nan 8.210 nan 0.000 0.418 518 V N 0.569 120.592 119.914 0.181 0.000 2.307 518 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 518 V C 2.320 178.484 176.094 0.115 0.000 1.045 518 V CA 1.626 64.005 62.300 0.132 0.000 1.024 518 V CB -0.426 31.440 31.823 0.073 0.000 0.651 518 V HN 0.410 nan 8.190 nan 0.000 0.449 519 L N -1.009 120.239 121.223 0.041 0.000 2.046 519 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 519 L C 1.135 177.898 176.870 -0.177 0.000 1.077 519 L CA 1.660 56.407 54.840 -0.155 0.000 0.747 519 L CB -0.078 41.736 42.059 -0.409 0.000 0.896 519 L HN 0.306 nan 8.230 nan 0.000 0.432 520 F N -0.329 119.765 119.950 0.240 0.000 2.759 520 F HA 0.198 4.724 4.527 -0.002 0.000 0.322 520 F C 0.663 176.601 175.800 0.231 0.000 1.199 520 F CA -0.235 57.927 58.000 0.271 0.000 1.272 520 F CB 0.126 39.337 39.000 0.351 0.000 1.467 520 F HN -0.158 nan 8.300 nan 0.000 0.561 521 S N 2.847 118.734 115.700 0.312 0.000 2.438 521 S HA 0.345 4.814 4.470 -0.001 0.000 0.293 521 S C -1.423 173.316 174.600 0.232 0.000 1.141 521 S CA -1.449 56.902 58.200 0.253 0.000 1.080 521 S CB 0.938 64.288 63.200 0.250 0.000 0.978 521 S HN 0.168 nan 8.310 nan 0.000 0.479 522 P HA 0.182 nan 4.420 nan 0.000 0.257 522 P C -0.003 177.338 177.300 0.068 0.000 1.281 522 P CA 0.069 63.242 63.100 0.122 0.000 0.826 522 P CB 0.305 32.061 31.700 0.093 0.000 1.237 523 D N -0.355 120.050 120.400 0.008 0.000 2.120 523 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 523 D C 0.507 176.747 176.300 -0.100 0.000 0.972 523 D CA 0.995 54.936 54.000 -0.098 0.000 0.837 523 D CB -1.053 39.614 40.800 -0.222 0.000 0.989 523 D HN 0.339 nan 8.370 nan 0.000 0.469 524 H N 1.410 120.509 119.070 0.048 0.000 2.928 524 H HA 0.121 4.676 4.556 -0.001 0.000 0.338 524 H C -1.721 173.630 175.328 0.040 0.000 1.047 524 H CA -0.775 55.298 56.048 0.041 0.000 1.435 524 H CB 0.135 29.924 29.762 0.044 0.000 1.428 524 H HN 0.110 nan 8.280 nan 0.000 0.590 525 P HA 0.107 nan 4.420 nan 0.000 0.274 525 P C 0.707 178.062 177.300 0.092 0.000 1.246 525 P CA 0.100 63.255 63.100 0.091 0.000 0.795 525 P CB 0.989 32.728 31.700 0.065 0.000 1.006 526 G N -0.387 108.451 108.800 0.064 0.000 2.176 526 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.253 526 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.253 526 G C -0.042 174.886 174.900 0.048 0.000 0.979 526 G CA -0.113 45.017 45.100 0.049 0.000 0.641 526 G HN 0.447 nan 8.290 nan 0.000 0.530 527 L N 0.782 122.044 121.223 0.064 0.000 2.375 527 L HA 0.549 4.888 4.340 -0.001 0.000 0.271 527 L C 1.958 178.857 176.870 0.048 0.000 1.107 527 L CA 0.144 55.023 54.840 0.065 0.000 0.806 527 L CB 1.259 43.377 42.059 0.098 0.000 1.146 527 L HN 0.342 nan 8.230 nan 0.000 0.447 528 T N -2.896 111.682 114.554 0.039 0.000 3.042 528 T HA -0.009 4.341 4.350 -0.001 0.000 0.245 528 T C 1.060 175.777 174.700 0.029 0.000 1.029 528 T CA 0.313 62.428 62.100 0.026 0.000 1.120 528 T CB 0.214 69.089 68.868 0.011 0.000 0.917 528 T HN 0.538 nan 8.240 nan 0.000 0.467 529 S N 0.918 116.644 115.700 0.045 0.000 2.576 529 S HA 0.308 4.778 4.470 -0.001 0.000 0.272 529 S C 0.676 175.298 174.600 0.035 0.000 1.352 529 S CA 0.052 58.278 58.200 0.044 0.000 1.021 529 S CB 0.679 63.927 63.200 0.081 0.000 0.887 529 S HN 0.489 nan 8.310 nan 0.000 0.542 530 T N 2.693 117.254 114.554 0.010 0.000 2.507 530 T HA 0.181 4.530 4.350 -0.001 0.000 0.180 530 T C 1.727 176.420 174.700 -0.012 0.000 0.681 530 T CA 0.297 62.397 62.100 0.000 0.000 1.959 530 T CB -0.765 68.095 68.868 -0.012 0.000 2.896 530 T HN 0.672 nan 8.240 nan 0.000 0.391 531 S N 1.208 116.883 115.700 -0.043 0.000 2.522 531 S HA -0.029 4.441 4.470 -0.001 0.000 0.227 531 S C 1.916 176.423 174.600 -0.155 0.000 0.986 531 S CA 0.309 58.465 58.200 -0.074 0.000 0.929 531 S CB -0.231 62.926 63.200 -0.072 0.000 0.769 531 S HN 0.318 nan 8.310 nan 0.000 0.529 532 Q N 2.195 121.890 119.800 -0.174 0.000 2.002 532 Q HA -0.060 4.279 4.340 -0.001 0.000 0.204 532 Q C 1.829 177.528 176.000 -0.502 0.000 0.988 532 Q CA 1.733 57.320 55.803 -0.360 0.000 0.843 532 Q CB -0.631 27.995 28.738 -0.186 0.000 0.908 532 Q HN 0.554 nan 8.270 nan 0.000 0.420 533 I N 0.392 120.923 120.570 -0.065 0.000 2.151 533 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 533 I C 2.212 178.391 176.117 0.103 0.000 1.080 533 I CA 1.677 63.107 61.300 0.216 0.000 1.339 533 I CB -0.385 37.797 38.000 0.304 0.000 1.039 533 I HN 0.357 nan 8.210 nan 0.000 0.409 534 E N 0.734 120.942 120.200 0.013 0.000 2.097 534 E HA -0.281 4.069 4.350 -0.001 0.000 0.196 534 E C 2.093 178.655 176.600 -0.064 0.000 1.000 534 E CA 1.336 57.741 56.400 0.007 0.000 0.804 534 E CB -0.127 29.566 29.700 -0.011 0.000 0.740 534 E HN 0.446 nan 8.360 nan 0.000 0.454 535 K N -0.329 119.929 120.400 -0.236 0.000 2.362 535 K HA -0.081 4.239 4.320 -0.001 0.000 0.200 535 K C 1.569 177.978 176.600 -0.318 0.000 1.046 535 K CA 0.637 56.741 56.287 -0.306 0.000 0.952 535 K CB 0.063 32.304 32.500 -0.431 0.000 0.753 535 K HN 0.056 nan 8.250 nan 0.000 0.466 536 F N 0.746 120.558 119.950 -0.229 0.000 2.262 536 F HA -0.009 4.516 4.527 -0.003 0.000 0.292 536 F C 2.517 178.234 175.800 -0.138 0.000 1.081 536 F CA 0.649 58.363 58.000 -0.477 0.000 1.355 536 F CB -0.651 37.807 39.000 -0.902 0.000 1.069 536 F HN 0.023 nan 8.300 nan 0.000 0.506 537 Q N 0.436 120.383 119.800 0.244 0.000 2.167 537 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 537 Q C 2.061 178.192 176.000 0.217 0.000 0.970 537 Q CA 1.631 57.621 55.803 0.311 0.000 0.855 537 Q CB 0.005 28.915 28.738 0.287 0.000 0.911 537 Q HN 0.296 nan 8.270 nan 0.000 0.438 538 E N 0.317 120.592 120.200 0.124 0.000 2.047 538 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 538 E C 1.669 178.336 176.600 0.112 0.000 0.987 538 E CA 1.671 58.123 56.400 0.087 0.000 0.799 538 E CB -0.373 29.342 29.700 0.026 0.000 0.752 538 E HN 0.434 nan 8.360 nan 0.000 0.449 539 A N 0.754 123.638 122.820 0.106 0.000 1.898 539 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 539 A C 2.437 180.213 177.584 0.320 0.000 1.181 539 A CA 2.013 54.139 52.037 0.149 0.000 0.620 539 A CB -1.004 18.018 19.000 0.036 0.000 0.819 539 A HN 0.387 nan 8.150 nan 0.000 0.442 540 A N 0.495 123.592 122.820 0.461 0.000 1.877 540 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 540 A C 2.226 180.056 177.584 0.410 0.000 1.186 540 A CA 1.839 54.230 52.037 0.590 0.000 0.620 540 A CB -0.777 18.555 19.000 0.555 0.000 0.822 540 A HN 0.774 nan 8.150 nan 0.000 0.443 541 Q N -1.381 118.583 119.800 0.274 0.000 2.167 541 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 541 Q C 2.020 178.078 176.000 0.098 0.000 0.970 541 Q CA 1.637 57.541 55.803 0.168 0.000 0.855 541 Q CB -0.459 28.365 28.738 0.143 0.000 0.911 541 Q HN 0.612 nan 8.270 nan 0.000 0.438 542 M N 1.433 121.102 119.600 0.115 0.000 2.066 542 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 542 M C 1.751 178.071 176.300 0.034 0.000 1.074 542 M CA 1.919 57.262 55.300 0.072 0.000 1.114 542 M CB 0.089 32.740 32.600 0.085 0.000 1.306 542 M HN 0.173 nan 8.290 nan 0.000 0.411 543 E N 0.003 120.244 120.200 0.069 0.000 2.267 543 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 543 E C 1.818 178.190 176.600 -0.381 0.000 0.998 543 E CA 0.832 57.224 56.400 -0.014 0.000 0.830 543 E CB -0.379 29.478 29.700 0.262 0.000 0.751 543 E HN 0.499 nan 8.360 nan 0.000 0.491 544 L N 0.733 121.708 121.223 -0.413 0.000 2.446 544 L HA -0.046 4.293 4.340 -0.001 0.000 0.219 544 L C 2.133 178.933 176.870 -0.116 0.000 1.116 544 L CA 1.140 55.708 54.840 -0.455 0.000 0.844 544 L CB -0.124 41.810 42.059 -0.209 0.000 0.970 544 L HN 0.144 nan 8.230 nan 0.000 0.457 545 Q N -0.547 119.215 119.800 -0.062 0.000 2.212 545 Q HA -0.157 4.183 4.340 -0.001 0.000 0.199 545 Q C 1.325 177.307 176.000 -0.030 0.000 0.950 545 Q CA 1.316 57.106 55.803 -0.022 0.000 0.863 545 Q CB 0.317 29.050 28.738 -0.008 0.000 0.944 545 Q HN 0.361 nan 8.270 nan 0.000 0.465 546 D N -0.267 120.111 120.400 -0.037 0.000 2.123 546 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 546 D C 1.537 177.808 176.300 -0.048 0.000 0.976 546 D CA 0.983 54.962 54.000 -0.034 0.000 0.831 546 D CB -0.368 40.425 40.800 -0.012 0.000 0.974 546 D HN 0.359 nan 8.370 nan 0.000 0.469 547 Y N 1.403 121.610 120.300 -0.155 0.000 2.224 547 Y HA -0.197 4.353 4.550 -0.001 0.000 0.289 547 Y C 1.992 177.841 175.900 -0.086 0.000 1.146 547 Y CA 1.161 59.157 58.100 -0.172 0.000 1.182 547 Y CB -0.207 38.116 38.460 -0.228 0.000 0.983 547 Y HN -0.197 nan 8.280 nan 0.000 0.524 548 V N 0.387 120.227 119.914 -0.124 0.000 2.453 548 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 548 V C 2.303 178.338 176.094 -0.097 0.000 1.048 548 V CA 1.851 64.115 62.300 -0.061 0.000 1.049 548 V CB -0.770 31.082 31.823 0.049 0.000 0.672 548 V HN 0.337 nan 8.190 nan 0.000 0.457 549 Q N 0.720 120.456 119.800 -0.106 0.000 2.061 549 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 549 Q C 2.087 178.006 176.000 -0.136 0.000 0.984 549 Q CA 2.501 58.244 55.803 -0.100 0.000 0.846 549 Q CB -0.501 28.189 28.738 -0.080 0.000 0.902 549 Q HN 0.619 nan 8.270 nan 0.000 0.421 550 A N -1.030 121.674 122.820 -0.193 0.000 1.832 550 A HA -0.089 4.230 4.320 -0.001 0.000 0.214 550 A C 2.282 179.674 177.584 -0.319 0.000 1.242 550 A CA 1.725 53.631 52.037 -0.219 0.000 0.603 550 A CB -1.190 17.685 19.000 -0.209 0.000 0.902 550 A HN 0.460 nan 8.150 nan 0.000 0.455 551 T N -0.817 113.415 114.554 -0.538 0.000 2.760 551 T HA -0.189 4.161 4.350 -0.001 0.000 0.269 551 T C 0.075 174.250 174.700 -0.875 0.000 1.047 551 T CA 1.844 63.458 62.100 -0.810 0.000 1.139 551 T CB -0.484 67.571 68.868 -1.355 0.000 0.855 551 T HN 0.489 nan 8.240 nan 0.000 0.471 552 Y N 0.780 120.922 120.300 -0.265 0.000 2.562 552 Y HA 0.380 4.929 4.550 -0.001 0.000 0.363 552 Y C 1.494 177.311 175.900 -0.139 0.000 0.991 552 Y CA -0.995 57.004 58.100 -0.168 0.000 1.121 552 Y CB 0.241 38.614 38.460 -0.145 0.000 1.159 552 Y HN 0.111 nan 8.280 nan 0.000 0.651 553 S N -1.413 114.254 115.700 -0.055 0.000 2.423 553 S HA -0.210 4.259 4.470 -0.001 0.000 0.231 553 S C 1.728 176.304 174.600 -0.039 0.000 1.014 553 S CA 1.360 59.524 58.200 -0.060 0.000 0.965 553 S CB 0.055 63.208 63.200 -0.079 0.000 0.785 553 S HN 0.554 nan 8.310 nan 0.000 0.495 554 E N 2.056 122.249 120.200 -0.012 0.000 2.338 554 E HA -0.050 4.299 4.350 -0.001 0.000 0.197 554 E C -0.312 176.286 176.600 -0.003 0.000 1.007 554 E CA 0.776 57.174 56.400 -0.003 0.000 0.849 554 E CB -0.142 29.567 29.700 0.014 0.000 0.774 554 E HN 0.427 nan 8.360 nan 0.000 0.506 555 D N -1.365 119.035 120.400 0.000 0.000 2.505 555 D HA 0.187 4.826 4.640 -0.001 0.000 0.250 555 D C -0.215 176.035 176.300 -0.082 0.000 1.164 555 D CA -0.138 53.850 54.000 -0.020 0.000 0.870 555 D CB 1.722 42.520 40.800 -0.003 0.000 1.160 555 D HN -0.055 nan 8.370 nan 0.000 0.549 556 T N 1.941 116.373 114.554 -0.204 0.000 2.976 556 T HA -0.060 4.289 4.350 -0.001 0.000 0.257 556 T C 1.238 175.746 174.700 -0.319 0.000 1.051 556 T CA 0.633 62.531 62.100 -0.337 0.000 1.141 556 T CB -0.060 68.465 68.868 -0.571 0.000 0.881 556 T HN 0.396 nan 8.240 nan 0.000 0.461 557 Y N 1.505 121.792 120.300 -0.023 0.000 2.465 557 Y HA 0.324 4.873 4.550 -0.001 0.000 0.311 557 Y C 2.187 178.064 175.900 -0.039 0.000 1.204 557 Y CA -0.751 57.333 58.100 -0.026 0.000 1.272 557 Y CB -0.524 37.922 38.460 -0.024 0.000 1.083 557 Y HN 0.054 nan 8.280 nan 0.000 0.508 558 R N 0.225 120.742 120.500 0.028 0.000 2.057 558 R HA -0.088 4.252 4.340 -0.001 0.000 0.224 558 R C 2.213 178.495 176.300 -0.030 0.000 1.136 558 R CA 0.606 56.691 56.100 -0.025 0.000 0.968 558 R CB -0.440 29.802 30.300 -0.096 0.000 0.863 558 R HN 0.389 nan 8.270 nan 0.000 0.433 559 L N 1.327 122.536 121.223 -0.023 0.000 1.991 559 L HA -0.236 4.104 4.340 -0.001 0.000 0.221 559 L C 2.281 179.156 176.870 0.009 0.000 1.079 559 L CA 2.576 57.411 54.840 -0.008 0.000 0.778 559 L CB -1.233 40.824 42.059 -0.003 0.000 0.893 559 L HN 0.357 nan 8.230 nan 0.000 0.437 560 A N -0.382 122.457 122.820 0.031 0.000 1.940 560 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 560 A C 2.365 179.966 177.584 0.028 0.000 1.176 560 A CA 1.756 53.819 52.037 0.043 0.000 0.631 560 A CB -0.673 18.374 19.000 0.078 0.000 0.814 560 A HN 0.511 nan 8.150 nan 0.000 0.446 561 R N -0.709 119.804 120.500 0.021 0.000 2.127 561 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 561 R C 1.931 178.214 176.300 -0.029 0.000 1.134 561 R CA 1.497 57.594 56.100 -0.006 0.000 0.975 561 R CB -0.334 29.955 30.300 -0.018 0.000 0.865 561 R HN 0.626 nan 8.270 nan 0.000 0.447 562 I N 0.510 121.058 120.570 -0.035 0.000 2.233 562 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 562 I C 2.061 178.176 176.117 -0.004 0.000 1.093 562 I CA 0.995 62.268 61.300 -0.046 0.000 1.380 562 I CB -0.129 37.837 38.000 -0.057 0.000 1.067 562 I HN 0.192 nan 8.210 nan 0.000 0.413 563 L N 0.129 121.362 121.223 0.017 0.000 2.191 563 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 563 L C 2.192 179.086 176.870 0.040 0.000 1.103 563 L CA 0.751 55.614 54.840 0.038 0.000 0.769 563 L CB -0.495 41.590 42.059 0.043 0.000 0.908 563 L HN 0.100 nan 8.230 nan 0.000 0.438 564 V N -0.469 119.462 119.914 0.028 0.000 3.510 564 V HA -0.065 4.055 4.120 -0.001 0.000 0.270 564 V C 2.272 178.391 176.094 0.042 0.000 1.201 564 V CA 0.795 63.113 62.300 0.030 0.000 1.166 564 V CB -0.753 31.081 31.823 0.018 0.000 0.825 564 V HN 0.390 nan 8.190 nan 0.000 0.484 565 R N -0.210 120.321 120.500 0.051 0.000 2.173 565 R HA 0.186 4.525 4.340 -0.001 0.000 0.208 565 R C 2.102 178.510 176.300 0.179 0.000 1.035 565 R CA 0.583 56.748 56.100 0.108 0.000 1.004 565 R CB -0.283 30.053 30.300 0.060 0.000 0.917 565 R HN 0.426 nan 8.270 nan 0.000 0.462 566 L N 0.908 122.202 121.223 0.118 0.000 2.127 566 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 566 L C -0.624 176.273 176.870 0.045 0.000 1.089 566 L CA 1.453 56.348 54.840 0.091 0.000 0.757 566 L CB -1.462 40.642 42.059 0.074 0.000 0.899 566 L HN 0.068 nan 8.230 nan 0.000 0.434 567 P HA -0.157 nan 4.420 nan 0.000 0.220 567 P C 1.482 178.783 177.300 0.002 0.000 1.148 567 P CA 1.537 64.650 63.100 0.021 0.000 0.803 567 P CB 0.029 31.746 31.700 0.028 0.000 0.782 568 A N -0.548 122.287 122.820 0.024 0.000 1.933 568 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 568 A C 2.110 179.586 177.584 -0.180 0.000 1.175 568 A CA 1.293 53.324 52.037 -0.011 0.000 0.628 568 A CB -1.627 17.461 19.000 0.147 0.000 0.814 568 A HN 0.126 nan 8.150 nan 0.000 0.444 569 L N -0.758 120.302 121.223 -0.272 0.000 2.081 569 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 569 L C 2.820 179.580 176.870 -0.183 0.000 1.080 569 L CA 1.272 55.906 54.840 -0.344 0.000 0.754 569 L CB -0.500 41.392 42.059 -0.278 0.000 0.893 569 L HN 0.336 nan 8.230 nan 0.000 0.433 570 R N -0.045 120.397 120.500 -0.098 0.000 2.073 570 R HA -0.041 4.299 4.340 -0.001 0.000 0.229 570 R C 2.163 178.441 176.300 -0.037 0.000 1.120 570 R CA 0.896 56.966 56.100 -0.049 0.000 0.967 570 R CB -0.822 29.465 30.300 -0.022 0.000 0.862 570 R HN 0.375 nan 8.270 nan 0.000 0.436 571 L N 0.709 121.910 121.223 -0.037 0.000 2.456 571 L HA -0.101 4.239 4.340 -0.001 0.000 0.225 571 L C 0.829 177.695 176.870 -0.006 0.000 1.142 571 L CA 0.921 55.753 54.840 -0.013 0.000 0.796 571 L CB -0.217 41.839 42.059 -0.005 0.000 0.920 571 L HN 0.170 nan 8.230 nan 0.000 0.446 572 M N -0.776 118.801 119.600 -0.038 0.000 2.180 572 M HA 0.114 4.594 4.480 -0.001 0.000 0.350 572 M C 0.389 176.777 176.300 0.147 0.000 1.125 572 M CA -0.044 55.266 55.300 0.017 0.000 1.031 572 M CB 1.918 34.426 32.600 -0.153 0.000 1.623 572 M HN -0.128 nan 8.290 nan 0.000 0.451 573 S N 1.354 117.224 115.700 0.284 0.000 2.505 573 S HA 0.075 4.545 4.470 -0.001 0.000 0.276 573 S C 1.222 175.847 174.600 0.042 0.000 1.274 573 S CA -0.092 58.176 58.200 0.112 0.000 1.053 573 S CB 0.968 64.211 63.200 0.072 0.000 0.919 573 S HN 0.829 nan 8.310 nan 0.000 0.490 574 S N 4.485 120.181 115.700 -0.007 0.000 2.382 574 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 574 S C 1.510 176.165 174.600 0.092 0.000 1.027 574 S CA 1.773 59.943 58.200 -0.051 0.000 0.991 574 S CB -0.828 62.335 63.200 -0.062 0.000 0.823 574 S HN 0.891 nan 8.310 nan 0.000 0.469 575 N N 0.680 119.425 118.700 0.074 0.000 2.106 575 N HA 0.026 4.765 4.740 -0.001 0.000 0.188 575 N C 1.820 177.337 175.510 0.012 0.000 1.029 575 N CA 1.613 54.712 53.050 0.081 0.000 0.848 575 N CB -0.277 38.241 38.487 0.051 0.000 1.007 575 N HN 0.419 nan 8.380 nan 0.000 0.423 576 I N 0.842 121.336 120.570 -0.127 0.000 2.264 576 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 576 I C 2.060 178.016 176.117 -0.268 0.000 1.111 576 I CA 1.088 62.217 61.300 -0.286 0.000 1.382 576 I CB -0.431 37.225 38.000 -0.574 0.000 1.060 576 I HN 0.165 nan 8.210 nan 0.000 0.418 577 T N -0.224 114.223 114.554 -0.178 0.000 2.821 577 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 577 T C 1.815 176.722 174.700 0.344 0.000 1.046 577 T CA 1.258 63.467 62.100 0.181 0.000 1.139 577 T CB -0.104 68.921 68.868 0.262 0.000 0.871 577 T HN 0.377 nan 8.240 nan 0.000 0.454 578 E N 0.698 121.094 120.200 0.327 0.000 2.046 578 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 578 E C 2.215 178.947 176.600 0.220 0.000 0.982 578 E CA 0.936 57.578 56.400 0.403 0.000 0.800 578 E CB 0.061 29.982 29.700 0.367 0.000 0.756 578 E HN 0.546 nan 8.360 nan 0.000 0.449 579 E N 0.090 120.359 120.200 0.115 0.000 2.130 579 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 579 E C 1.994 178.597 176.600 0.005 0.000 0.998 579 E CA 0.973 57.405 56.400 0.055 0.000 0.806 579 E CB 0.018 29.727 29.700 0.016 0.000 0.738 579 E HN 0.152 nan 8.360 nan 0.000 0.459 580 L N -0.973 120.212 121.223 -0.065 0.000 2.131 580 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 580 L C 1.738 178.369 176.870 -0.398 0.000 1.087 580 L CA 1.478 56.168 54.840 -0.249 0.000 0.767 580 L CB -0.190 41.637 42.059 -0.386 0.000 0.917 580 L HN 0.071 nan 8.230 nan 0.000 0.441 581 F N -2.128 117.714 119.950 -0.181 0.000 2.298 581 F HA 0.153 4.679 4.527 -0.001 0.000 0.282 581 F C 0.790 176.307 175.800 -0.472 0.000 1.045 581 F CA -0.181 57.568 58.000 -0.418 0.000 1.280 581 F CB -0.336 38.263 39.000 -0.669 0.000 1.114 581 F HN -0.290 nan 8.300 nan 0.000 0.546 582 F N 1.232 121.267 119.950 0.141 0.000 2.405 582 F HA 0.290 4.818 4.527 0.001 0.000 0.358 582 F C 0.784 176.594 175.800 0.016 0.000 1.151 582 F CA -0.153 57.859 58.000 0.020 0.000 1.161 582 F CB 0.416 39.386 39.000 -0.051 0.000 1.245 582 F HN -0.022 nan 8.300 nan 0.000 0.545 583 T N -1.588 113.064 114.554 0.163 0.000 3.340 583 T HA 0.167 4.516 4.350 -0.001 0.000 0.272 583 T C 2.005 176.792 174.700 0.145 0.000 0.965 583 T CA 0.352 62.540 62.100 0.147 0.000 1.040 583 T CB -0.568 68.408 68.868 0.180 0.000 1.183 583 T HN 0.529 nan 8.240 nan 0.000 0.478 584 G N 2.893 111.782 108.800 0.148 0.000 2.940 584 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 584 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 584 G C 1.015 175.974 174.900 0.099 0.000 1.322 584 G CA 2.064 47.250 45.100 0.144 0.000 0.781 584 G HN 0.394 nan 8.290 nan 0.000 0.728 585 L N -0.580 120.690 121.223 0.078 0.000 2.435 585 L HA 0.416 4.756 4.340 -0.001 0.000 0.195 585 L C 2.561 179.449 176.870 0.029 0.000 1.072 585 L CA 0.405 55.273 54.840 0.046 0.000 0.833 585 L CB -0.912 41.168 42.059 0.034 0.000 1.081 585 L HN 0.373 nan 8.230 nan 0.000 0.485 586 I N 0.456 121.043 120.570 0.029 0.000 2.423 586 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 586 I C 2.187 178.289 176.117 -0.026 0.000 1.151 586 I CA 1.461 62.743 61.300 -0.030 0.000 1.421 586 I CB -0.240 37.707 38.000 -0.089 0.000 1.079 586 I HN 0.340 nan 8.210 nan 0.000 0.431 587 G N 0.740 109.576 108.800 0.060 0.000 2.442 587 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 587 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 587 G C 1.133 176.056 174.900 0.038 0.000 1.141 587 G CA 1.151 46.301 45.100 0.082 0.000 0.763 587 G HN 0.476 nan 8.290 nan 0.000 0.554 588 N N -0.121 118.594 118.700 0.026 0.000 2.415 588 N HA 0.031 4.770 4.740 -0.001 0.000 0.176 588 N C 1.687 177.194 175.510 -0.004 0.000 1.042 588 N CA 0.480 53.539 53.050 0.015 0.000 0.902 588 N CB 0.185 38.683 38.487 0.018 0.000 0.986 588 N HN 0.231 nan 8.380 nan 0.000 0.447 589 V N -0.091 119.810 119.914 -0.021 0.000 3.623 589 V HA 0.128 4.247 4.120 -0.001 0.000 0.271 589 V C 0.480 176.544 176.094 -0.051 0.000 1.248 589 V CA 0.111 62.391 62.300 -0.034 0.000 1.156 589 V CB -1.206 30.590 31.823 -0.044 0.000 0.870 589 V HN 0.438 nan 8.190 nan 0.000 0.453 590 S N 0.698 116.359 115.700 -0.065 0.000 3.576 590 S HA -0.153 4.316 4.470 -0.001 0.000 0.658 590 S C 0.729 175.217 174.600 -0.187 0.000 0.560 590 S CA 0.459 58.604 58.200 -0.092 0.000 1.438 590 S CB -1.357 61.811 63.200 -0.054 0.000 0.937 590 S HN 0.979 nan 8.310 nan 0.000 0.998 591 I N 2.266 122.644 120.570 -0.320 0.000 2.236 591 I HA -0.123 4.046 4.170 -0.001 0.000 0.249 591 I C 1.962 177.783 176.117 -0.494 0.000 1.102 591 I CA 2.188 63.155 61.300 -0.555 0.000 1.365 591 I CB -0.516 36.858 38.000 -1.043 0.000 1.051 591 I HN 0.773 nan 8.210 nan 0.000 0.420 592 D N 1.113 121.287 120.400 -0.376 0.000 2.149 592 D HA -0.248 4.391 4.640 -0.001 0.000 0.198 592 D C 2.169 178.364 176.300 -0.176 0.000 0.990 592 D CA 2.152 56.002 54.000 -0.249 0.000 0.839 592 D CB -0.011 40.727 40.800 -0.103 0.000 0.948 592 D HN 0.672 nan 8.370 nan 0.000 0.460 593 S N -0.266 115.358 115.700 -0.127 0.000 2.436 593 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 593 S C 2.313 176.900 174.600 -0.022 0.000 1.014 593 S CA 0.279 58.441 58.200 -0.062 0.000 0.950 593 S CB -0.517 62.678 63.200 -0.009 0.000 0.784 593 S HN 0.359 nan 8.310 nan 0.000 0.504 594 I N 1.340 121.871 120.570 -0.065 0.000 2.876 594 I HA -0.023 4.146 4.170 -0.001 0.000 0.264 594 I C 2.067 178.116 176.117 -0.114 0.000 1.204 594 I CA 0.236 61.547 61.300 0.019 0.000 1.485 594 I CB -0.394 37.535 38.000 -0.118 0.000 1.103 594 I HN 0.207 nan 8.210 nan 0.000 0.446 595 I N 1.727 122.145 120.570 -0.255 0.000 2.091 595 I HA -0.253 3.916 4.170 -0.001 0.000 0.240 595 I C -0.009 175.948 176.117 -0.267 0.000 1.046 595 I CA 2.496 63.619 61.300 -0.294 0.000 1.306 595 I CB -2.585 35.258 38.000 -0.262 0.000 1.018 595 I HN 0.158 nan 8.210 nan 0.000 0.404 596 P HA -0.188 nan 4.420 nan 0.000 0.216 596 P C 1.644 178.699 177.300 -0.407 0.000 1.153 596 P CA 1.782 64.627 63.100 -0.425 0.000 0.858 596 P CB -0.179 31.127 31.700 -0.657 0.000 0.789 597 Y N -1.496 118.735 120.300 -0.114 0.000 2.337 597 Y HA -0.054 4.494 4.550 -0.002 0.000 0.293 597 Y C 2.197 178.024 175.900 -0.122 0.000 1.123 597 Y CA 0.110 58.154 58.100 -0.093 0.000 1.201 597 Y CB -0.896 37.515 38.460 -0.082 0.000 1.011 597 Y HN -0.135 nan 8.280 nan 0.000 0.545 598 I N 0.191 120.701 120.570 -0.100 0.000 2.567 598 I HA -0.223 3.947 4.170 -0.001 0.000 0.257 598 I C 1.662 177.700 176.117 -0.132 0.000 1.184 598 I CA 1.435 62.564 61.300 -0.284 0.000 1.451 598 I CB -1.193 36.423 38.000 -0.641 0.000 1.089 598 I HN 0.347 nan 8.210 nan 0.000 0.441 599 L N -0.345 120.828 121.223 -0.083 0.000 2.558 599 L HA -0.037 4.302 4.340 -0.001 0.000 0.225 599 L C 2.189 179.083 176.870 0.040 0.000 1.128 599 L CA 0.325 55.164 54.840 -0.002 0.000 0.868 599 L CB -0.237 41.816 42.059 -0.010 0.000 1.006 599 L HN 0.015 nan 8.230 nan 0.000 0.454 600 K N -0.705 119.716 120.400 0.034 0.000 2.044 600 K HA 0.169 4.489 4.320 -0.001 0.000 0.204 600 K C 0.654 177.289 176.600 0.058 0.000 1.049 600 K CA 1.038 57.354 56.287 0.049 0.000 0.945 600 K CB 0.295 32.835 32.500 0.068 0.000 0.724 600 K HN -0.062 nan 8.250 nan 0.000 0.440 601 M N 0.000 119.649 119.600 0.082 0.000 2.572 601 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 601 M CA 0.000 55.339 55.300 0.065 0.000 0.988 601 M CB 0.000 32.625 32.600 0.042 0.000 1.302 601 M HN 0.000 nan 8.290 nan 0.000 0.411