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 3c15_1_A DATA FIRST_RESID 376 DATA SEQUENCE DMMFHKIYIQ KHDNVSILFA DIEGFTSLAS QCTAQELVMT LNELFARFDK DATA SEQUENCE LAAENHCLRI KILGDCYYCV SGLPEARADH AHCCVEMGMD MIEAISLVRE DATA SEQUENCE MTGVNVNMRV GIHSGRVHCG VLGLRKWQFD VWSNDVTLAN HMEAGGKAGR DATA SEQUENCE IHITKATLSY LNGDYEVEPG CGGERNAYLK EHSIETFLIL 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 376 D HA 0.000 nan 4.640 nan 0.000 0.175 376 D C 0.000 176.325 176.300 0.041 0.000 2.045 376 D CA 0.000 54.021 54.000 0.035 0.000 0.868 376 D CB 0.000 40.808 40.800 0.014 0.000 0.688 377 M N -0.606 119.017 119.600 0.037 0.000 2.724 377 M HA 0.459 4.943 4.480 0.008 0.000 0.231 377 M C 1.245 177.528 176.300 -0.027 0.000 1.568 377 M CA 0.902 56.209 55.300 0.011 0.000 1.153 377 M CB 0.289 32.895 32.600 0.010 0.000 1.345 377 M HN -0.033 nan 8.290 nan 0.000 0.555 378 M N -1.020 118.576 119.600 -0.007 0.000 2.447 378 M HA 0.227 4.712 4.480 0.008 0.000 0.266 378 M C -0.535 175.625 176.300 -0.234 0.000 1.120 378 M CA 0.390 55.630 55.300 -0.100 0.000 1.166 378 M CB 0.424 32.988 32.600 -0.060 0.000 1.349 378 M HN -0.011 nan 8.290 nan 0.000 0.463 379 F N -0.251 119.632 119.950 -0.111 0.000 2.399 379 F HA 0.263 4.794 4.527 0.007 0.000 0.334 379 F C 0.467 176.203 175.800 -0.107 0.000 1.097 379 F CA -0.864 57.065 58.000 -0.118 0.000 1.076 379 F CB 0.458 39.422 39.000 -0.059 0.000 1.162 379 F HN -0.001 nan 8.300 nan 0.000 0.495 380 H N 1.323 120.492 119.070 0.166 0.000 2.948 380 H HA 0.012 4.573 4.556 0.008 0.000 0.351 380 H C 0.227 175.618 175.328 0.104 0.000 1.079 380 H CA 0.156 56.281 56.048 0.128 0.000 1.407 380 H CB 0.496 30.340 29.762 0.137 0.000 1.373 380 H HN 0.395 nan 8.280 nan 0.000 0.605 381 K N 2.718 123.228 120.400 0.184 0.000 2.472 381 K HA 0.007 4.332 4.320 0.008 0.000 0.280 381 K C -0.662 175.871 176.600 -0.111 0.000 1.028 381 K CA -0.235 56.029 56.287 -0.040 0.000 1.045 381 K CB 0.072 32.470 32.500 -0.169 0.000 0.902 381 K HN 0.398 nan 8.250 nan 0.000 0.478 382 I N 2.622 123.097 120.570 -0.157 0.000 2.325 382 I HA 0.137 4.312 4.170 0.008 0.000 0.291 382 I C -0.672 175.308 176.117 -0.227 0.000 1.019 382 I CA -0.418 60.813 61.300 -0.115 0.000 1.302 382 I CB 0.519 38.462 38.000 -0.095 0.000 1.401 382 I HN 0.358 nan 8.210 nan 0.000 0.485 383 Y N 7.018 127.296 120.300 -0.036 0.000 2.826 383 Y HA 0.582 5.137 4.550 0.007 0.000 0.371 383 Y C -0.156 175.736 175.900 -0.013 0.000 1.252 383 Y CA -0.346 57.722 58.100 -0.054 0.000 1.813 383 Y CB -0.465 37.875 38.460 -0.200 0.000 1.913 383 Y HN 0.478 nan 8.280 nan 0.000 0.447 384 I N 1.120 121.748 120.570 0.097 0.000 2.730 384 I HA 0.495 4.670 4.170 0.008 0.000 0.298 384 I C -0.955 175.264 176.117 0.170 0.000 1.089 384 I CA -1.219 60.176 61.300 0.159 0.000 1.041 384 I CB 2.358 40.384 38.000 0.042 0.000 1.235 384 I HN 0.139 nan 8.210 nan 0.000 0.423 385 Q N 3.533 123.512 119.800 0.298 0.000 2.284 385 Q HA 0.447 4.792 4.340 0.008 0.000 0.269 385 Q C -1.368 174.883 176.000 0.417 0.000 1.026 385 Q CA -1.106 54.877 55.803 0.299 0.000 0.831 385 Q CB 2.563 31.459 28.738 0.262 0.000 1.322 385 Q HN 0.507 nan 8.270 nan 0.000 0.419 386 K N 2.010 122.581 120.400 0.284 0.000 2.436 386 K HA 0.063 4.387 4.320 0.008 0.000 0.275 386 K C -1.006 175.527 176.600 -0.113 0.000 0.999 386 K CA 0.182 56.506 56.287 0.061 0.000 0.980 386 K CB 0.470 32.970 32.500 -0.000 0.000 0.919 386 K HN 0.681 nan 8.250 nan 0.000 0.484 387 H N 3.170 122.190 119.070 -0.083 0.000 3.162 387 H HA 0.106 4.667 4.556 0.008 0.000 0.309 387 H C -1.131 174.132 175.328 -0.109 0.000 1.156 387 H CA -0.809 55.200 56.048 -0.066 0.000 1.586 387 H CB 0.951 30.694 29.762 -0.031 0.000 1.740 387 H HN 0.720 nan 8.280 nan 0.000 0.525 388 D N 1.621 121.991 120.400 -0.051 0.000 2.384 388 D HA 0.021 4.666 4.640 0.008 0.000 0.244 388 D C 0.591 176.812 176.300 -0.130 0.000 1.251 388 D CA -0.119 53.840 54.000 -0.068 0.000 0.961 388 D CB 0.539 41.312 40.800 -0.045 0.000 1.116 388 D HN 0.425 nan 8.370 nan 0.000 0.484 389 N N -1.128 117.467 118.700 -0.175 0.000 2.714 389 N HA -0.154 4.590 4.740 0.008 0.000 0.252 389 N C -0.584 174.364 175.510 -0.937 0.000 1.014 389 N CA 0.625 53.417 53.050 -0.429 0.000 0.735 389 N CB -1.677 36.685 38.487 -0.209 0.000 0.924 389 N HN 0.283 nan 8.380 nan 0.000 0.540 390 V N -3.655 115.897 119.914 -0.603 0.000 2.994 390 V HA 0.844 4.969 4.120 0.008 0.000 0.318 390 V C 0.511 176.476 176.094 -0.215 0.000 1.085 390 V CA -0.748 61.260 62.300 -0.486 0.000 0.998 390 V CB 2.388 34.087 31.823 -0.207 0.000 1.063 390 V HN 0.118 nan 8.190 nan 0.000 0.447 391 S N 1.950 117.667 115.700 0.030 0.000 2.513 391 S HA 0.817 5.292 4.470 0.008 0.000 0.299 391 S C -0.715 173.903 174.600 0.030 0.000 1.087 391 S CA -0.340 57.884 58.200 0.041 0.000 1.012 391 S CB 1.311 64.560 63.200 0.083 0.000 1.044 391 S HN 0.659 nan 8.310 nan 0.000 0.485 392 I N 2.693 123.297 120.570 0.057 0.000 2.420 392 I HA 0.392 4.567 4.170 0.008 0.000 0.282 392 I C -0.545 175.683 176.117 0.184 0.000 1.019 392 I CA -0.288 61.082 61.300 0.117 0.000 1.130 392 I CB 1.204 39.316 38.000 0.187 0.000 1.262 392 I HN 0.483 nan 8.210 nan 0.000 0.454 393 L N 6.239 127.529 121.223 0.112 0.000 2.326 393 L HA 0.605 4.950 4.340 0.008 0.000 0.278 393 L C -1.344 175.601 176.870 0.126 0.000 1.092 393 L CA 0.035 54.952 54.840 0.129 0.000 0.810 393 L CB 0.637 42.724 42.059 0.046 0.000 1.153 393 L HN 0.335 nan 8.230 nan 0.000 0.439 394 F N 3.503 123.484 119.950 0.052 0.000 2.551 394 F HA 0.760 5.292 4.527 0.008 0.000 0.316 394 F C -0.038 175.791 175.800 0.048 0.000 1.089 394 F CA -0.470 57.560 58.000 0.050 0.000 0.915 394 F CB 2.203 41.176 39.000 -0.044 0.000 1.186 394 F HN 0.502 nan 8.300 nan 0.000 0.456 395 A N 2.690 125.642 122.820 0.221 0.000 2.402 395 A HA 0.584 4.908 4.320 0.008 0.000 0.291 395 A C -1.774 175.916 177.584 0.177 0.000 1.051 395 A CA -0.557 51.570 52.037 0.151 0.000 0.716 395 A CB 1.290 20.322 19.000 0.053 0.000 1.223 395 A HN 0.702 nan 8.150 nan 0.000 0.425 396 D N 1.374 121.860 120.400 0.144 0.000 2.269 396 D HA 0.655 5.299 4.640 0.008 0.000 0.244 396 D C -0.520 175.862 176.300 0.137 0.000 0.992 396 D CA -0.347 53.729 54.000 0.128 0.000 0.894 396 D CB 1.219 42.069 40.800 0.083 0.000 1.248 396 D HN 0.460 nan 8.370 nan 0.000 0.468 397 I N 2.146 122.795 120.570 0.132 0.000 2.325 397 I HA 0.208 4.383 4.170 0.008 0.000 0.291 397 I C 0.114 176.324 176.117 0.155 0.000 1.019 397 I CA -0.547 60.846 61.300 0.155 0.000 1.302 397 I CB 1.218 39.322 38.000 0.172 0.000 1.401 397 I HN 0.326 nan 8.210 nan 0.000 0.485 398 E N 4.967 125.245 120.200 0.130 0.000 2.259 398 E HA 0.381 4.736 4.350 0.008 0.000 0.281 398 E C 0.757 177.430 176.600 0.122 0.000 1.037 398 E CA 0.401 56.868 56.400 0.112 0.000 0.854 398 E CB 0.820 30.569 29.700 0.080 0.000 1.051 398 E HN 0.752 nan 8.360 nan 0.000 0.409 399 G N 4.410 113.284 108.800 0.123 0.000 2.182 399 G HA2 -0.324 3.641 3.960 0.008 0.000 0.248 399 G HA3 -0.324 3.641 3.960 0.008 0.000 0.248 399 G C 0.391 175.369 174.900 0.130 0.000 1.042 399 G CA 0.258 45.417 45.100 0.099 0.000 0.775 399 G HN 0.594 nan 8.290 nan 0.000 0.501 400 F N 1.192 121.162 119.950 0.034 0.000 2.293 400 F HA -0.002 4.529 4.527 0.006 0.000 0.300 400 F C 2.339 178.152 175.800 0.023 0.000 1.086 400 F CA 2.406 60.425 58.000 0.033 0.000 1.375 400 F CB -0.113 38.920 39.000 0.054 0.000 1.045 400 F HN 0.179 nan 8.300 nan 0.000 0.516 401 T N -0.637 113.845 114.554 -0.119 0.000 2.896 401 T HA -0.130 4.225 4.350 0.008 0.000 0.263 401 T C 2.254 176.849 174.700 -0.176 0.000 1.050 401 T CA 1.316 63.289 62.100 -0.212 0.000 1.140 401 T CB -0.666 68.168 68.868 -0.056 0.000 0.877 401 T HN 0.417 nan 8.240 nan 0.000 0.457 402 S N 2.240 117.884 115.700 -0.094 0.000 2.382 402 S HA -0.037 4.437 4.470 0.008 0.000 0.228 402 S C 2.008 176.553 174.600 -0.091 0.000 1.027 402 S CA 0.692 58.850 58.200 -0.069 0.000 0.991 402 S CB -0.780 62.403 63.200 -0.027 0.000 0.823 402 S HN 0.302 nan 8.310 nan 0.000 0.469 403 L N 2.330 123.486 121.223 -0.112 0.000 1.994 403 L HA 0.132 4.477 4.340 0.008 0.000 0.208 403 L C 2.660 179.421 176.870 -0.182 0.000 1.071 403 L CA 1.902 56.671 54.840 -0.118 0.000 0.745 403 L CB -1.157 40.852 42.059 -0.083 0.000 0.892 403 L HN 0.324 nan 8.230 nan 0.000 0.431 404 A N -1.455 121.165 122.820 -0.334 0.000 2.070 404 A HA -0.203 4.122 4.320 0.008 0.000 0.220 404 A C 2.501 179.970 177.584 -0.192 0.000 1.159 404 A CA 1.768 53.600 52.037 -0.341 0.000 0.656 404 A CB -0.978 17.675 19.000 -0.578 0.000 0.800 404 A HN 0.629 nan 8.150 nan 0.000 0.453 405 S N -1.186 114.421 115.700 -0.155 0.000 2.345 405 S HA -0.169 4.306 4.470 0.008 0.000 0.219 405 S C 2.137 176.693 174.600 -0.073 0.000 1.031 405 S CA 1.377 59.520 58.200 -0.096 0.000 0.984 405 S CB -0.369 62.785 63.200 -0.076 0.000 0.874 405 S HN 0.590 nan 8.310 nan 0.000 0.451 406 Q N 0.890 120.647 119.800 -0.071 0.000 1.890 406 Q HA -0.018 4.327 4.340 0.008 0.000 0.208 406 Q C 1.940 177.911 176.000 -0.049 0.000 0.982 406 Q CA 1.313 57.085 55.803 -0.051 0.000 0.856 406 Q CB -1.210 27.501 28.738 -0.045 0.000 0.915 406 Q HN 0.835 nan 8.270 nan 0.000 0.427 407 C N 1.399 120.667 119.300 -0.054 0.000 2.633 407 C HA 0.408 4.873 4.460 0.008 0.000 0.345 407 C C 1.289 176.253 174.990 -0.045 0.000 1.384 407 C CA -0.677 58.314 59.018 -0.045 0.000 2.418 407 C CB -0.330 27.384 27.740 -0.043 0.000 2.425 407 C HN 0.565 nan 8.230 nan 0.000 0.705 408 T N -0.721 113.812 114.554 -0.034 0.000 2.802 408 T HA 0.407 4.762 4.350 0.008 0.000 0.305 408 T C 1.253 175.936 174.700 -0.028 0.000 1.053 408 T CA 0.077 62.160 62.100 -0.028 0.000 1.058 408 T CB 0.475 69.331 68.868 -0.021 0.000 0.988 408 T HN 1.446 nan 8.240 nan 0.000 0.539 409 A N 0.746 123.553 122.820 -0.021 0.000 1.978 409 A HA -0.148 4.177 4.320 0.008 0.000 0.220 409 A C 2.376 179.957 177.584 -0.005 0.000 1.170 409 A CA 1.694 53.723 52.037 -0.014 0.000 0.636 409 A CB -0.782 18.214 19.000 -0.007 0.000 0.810 409 A HN 0.923 nan 8.150 nan 0.000 0.448 410 Q N -1.563 118.233 119.800 -0.007 0.000 2.287 410 Q HA -0.006 4.339 4.340 0.008 0.000 0.201 410 Q C 2.047 178.042 176.000 -0.008 0.000 0.946 410 Q CA 0.760 56.562 55.803 -0.003 0.000 0.868 410 Q CB -0.183 28.553 28.738 -0.004 0.000 0.967 410 Q HN 0.795 nan 8.270 nan 0.000 0.516 411 E N 1.251 121.441 120.200 -0.015 0.000 2.160 411 E HA -0.231 4.124 4.350 0.008 0.000 0.195 411 E C 1.951 178.535 176.600 -0.025 0.000 0.991 411 E CA 0.660 57.046 56.400 -0.022 0.000 0.810 411 E CB 0.035 29.720 29.700 -0.025 0.000 0.742 411 E HN 0.184 nan 8.360 nan 0.000 0.466 412 L N 0.294 121.505 121.223 -0.021 0.000 1.989 412 L HA -0.205 4.140 4.340 0.008 0.000 0.211 412 L C 2.260 179.134 176.870 0.007 0.000 1.071 412 L CA 1.662 56.495 54.840 -0.012 0.000 0.749 412 L CB -0.490 41.559 42.059 -0.017 0.000 0.890 412 L HN 0.050 nan 8.230 nan 0.000 0.431 413 V N -0.582 119.341 119.914 0.016 0.000 2.490 413 V HA -0.298 3.827 4.120 0.008 0.000 0.250 413 V C 2.516 178.602 176.094 -0.014 0.000 1.061 413 V CA 2.113 64.425 62.300 0.021 0.000 1.064 413 V CB -0.761 31.080 31.823 0.031 0.000 0.670 413 V HN 0.481 nan 8.190 nan 0.000 0.461 414 M N -0.209 119.376 119.600 -0.025 0.000 2.288 414 M HA -0.086 4.399 4.480 0.008 0.000 0.266 414 M C 2.196 178.451 176.300 -0.075 0.000 1.072 414 M CA 1.463 56.737 55.300 -0.042 0.000 1.132 414 M CB -0.503 32.078 32.600 -0.031 0.000 1.386 414 M HN 0.380 nan 8.290 nan 0.000 0.432 415 T N 0.992 115.500 114.554 -0.078 0.000 2.995 415 T HA -0.069 4.286 4.350 0.008 0.000 0.269 415 T C 1.662 176.244 174.700 -0.196 0.000 1.091 415 T CA 0.804 62.838 62.100 -0.111 0.000 1.128 415 T CB -0.052 68.769 68.868 -0.078 0.000 0.891 415 T HN 0.222 nan 8.240 nan 0.000 0.492 416 L N 1.460 122.562 121.223 -0.200 0.000 2.145 416 L HA 0.224 4.569 4.340 0.008 0.000 0.201 416 L C 2.315 178.912 176.870 -0.455 0.000 1.075 416 L CA 1.111 55.716 54.840 -0.391 0.000 0.773 416 L CB -0.437 41.505 42.059 -0.195 0.000 0.936 416 L HN 0.116 nan 8.230 nan 0.000 0.451 417 N N -0.222 118.366 118.700 -0.187 0.000 2.166 417 N HA -0.264 4.481 4.740 0.008 0.000 0.186 417 N C 1.770 177.215 175.510 -0.107 0.000 1.019 417 N CA 1.483 54.485 53.050 -0.079 0.000 0.856 417 N CB 0.002 38.478 38.487 -0.019 0.000 0.993 417 N HN 0.509 nan 8.380 nan 0.000 0.426 418 E N 0.493 120.601 120.200 -0.153 0.000 2.031 418 E HA -0.185 4.170 4.350 0.008 0.000 0.193 418 E C 2.161 178.624 176.600 -0.227 0.000 0.994 418 E CA 0.770 57.082 56.400 -0.147 0.000 0.800 418 E CB -0.134 29.487 29.700 -0.133 0.000 0.752 418 E HN 0.285 nan 8.360 nan 0.000 0.447 419 L N 0.408 121.395 121.223 -0.394 0.000 2.042 419 L HA -0.168 4.177 4.340 0.008 0.000 0.210 419 L C 2.145 178.587 176.870 -0.714 0.000 1.076 419 L CA 1.665 56.124 54.840 -0.636 0.000 0.749 419 L CB -0.534 41.032 42.059 -0.821 0.000 0.893 419 L HN 0.091 nan 8.230 nan 0.000 0.432 420 F N -0.278 119.419 119.950 -0.421 0.000 2.407 420 F HA 0.118 4.649 4.527 0.007 0.000 0.299 420 F C 2.457 178.246 175.800 -0.017 0.000 1.097 420 F CA 0.433 58.313 58.000 -0.200 0.000 1.422 420 F CB -1.545 37.496 39.000 0.068 0.000 1.067 420 F HN 0.202 nan 8.300 nan 0.000 0.539 421 A N -0.233 122.647 122.820 0.100 0.000 2.016 421 A HA -0.077 4.248 4.320 0.008 0.000 0.217 421 A C 2.256 179.871 177.584 0.052 0.000 1.162 421 A CA 0.980 53.066 52.037 0.081 0.000 0.662 421 A CB -0.454 18.568 19.000 0.036 0.000 0.812 421 A HN 0.205 nan 8.150 nan 0.000 0.450 422 R N -0.764 119.724 120.500 -0.020 0.000 2.092 422 R HA -0.028 4.317 4.340 0.008 0.000 0.231 422 R C 1.462 177.849 176.300 0.145 0.000 1.119 422 R CA 1.548 57.648 56.100 0.001 0.000 0.970 422 R CB -0.739 29.505 30.300 -0.094 0.000 0.864 422 R HN 0.381 nan 8.270 nan 0.000 0.440 423 F N 0.977 120.923 119.950 -0.006 0.000 2.186 423 F HA -0.059 4.472 4.527 0.007 0.000 0.299 423 F C 1.732 177.538 175.800 0.010 0.000 1.090 423 F CA 1.200 59.144 58.000 -0.094 0.000 1.307 423 F CB -0.871 37.887 39.000 -0.403 0.000 1.019 423 F HN 0.088 nan 8.300 nan 0.000 0.489 424 D N -0.039 120.536 120.400 0.291 0.000 2.219 424 D HA -0.110 4.535 4.640 0.008 0.000 0.205 424 D C 2.132 178.502 176.300 0.116 0.000 0.970 424 D CA 0.861 54.990 54.000 0.215 0.000 0.851 424 D CB -0.110 40.796 40.800 0.177 0.000 0.943 424 D HN 0.227 nan 8.370 nan 0.000 0.488 425 K N -0.074 120.384 120.400 0.097 0.000 2.001 425 K HA -0.034 4.291 4.320 0.008 0.000 0.208 425 K C 2.193 178.815 176.600 0.037 0.000 1.048 425 K CA 0.699 57.016 56.287 0.051 0.000 0.932 425 K CB -0.148 32.378 32.500 0.044 0.000 0.715 425 K HN 0.124 nan 8.250 nan 0.000 0.437 426 L N 0.789 122.048 121.223 0.059 0.000 2.046 426 L HA -0.200 4.145 4.340 0.008 0.000 0.208 426 L C 2.620 179.492 176.870 0.003 0.000 1.077 426 L CA 1.158 56.014 54.840 0.027 0.000 0.747 426 L CB -0.731 41.347 42.059 0.033 0.000 0.896 426 L HN 0.217 nan 8.230 nan 0.000 0.432 427 A N 0.427 123.265 122.820 0.030 0.000 1.873 427 A HA -0.279 4.046 4.320 0.008 0.000 0.218 427 A C 2.551 180.124 177.584 -0.018 0.000 1.193 427 A CA 2.303 54.356 52.037 0.026 0.000 0.629 427 A CB -0.963 18.086 19.000 0.081 0.000 0.826 427 A HN 0.414 nan 8.150 nan 0.000 0.447 428 A N -0.475 122.327 122.820 -0.030 0.000 1.930 428 A HA -0.144 4.181 4.320 0.008 0.000 0.217 428 A C 1.885 179.359 177.584 -0.184 0.000 1.175 428 A CA 1.661 53.652 52.037 -0.077 0.000 0.627 428 A CB -0.539 18.431 19.000 -0.050 0.000 0.815 428 A HN 0.678 nan 8.150 nan 0.000 0.443 429 E N 0.228 120.331 120.200 -0.161 0.000 2.072 429 E HA -0.119 4.236 4.350 0.008 0.000 0.191 429 E C 0.863 177.254 176.600 -0.350 0.000 0.985 429 E CA 1.034 57.298 56.400 -0.228 0.000 0.801 429 E CB -0.178 29.462 29.700 -0.100 0.000 0.750 429 E HN 0.515 nan 8.360 nan 0.000 0.452 430 N N 0.841 119.442 118.700 -0.165 0.000 2.370 430 N HA -0.033 4.712 4.740 0.008 0.000 0.198 430 N C -0.629 174.937 175.510 0.093 0.000 1.156 430 N CA 0.327 53.371 53.050 -0.010 0.000 0.839 430 N CB 0.096 38.602 38.487 0.032 0.000 0.989 430 N HN 0.309 nan 8.380 nan 0.000 0.468 431 H N -1.955 117.123 119.070 0.013 0.000 2.776 431 H HA -0.158 4.403 4.556 0.008 0.000 0.300 431 H C -0.380 174.949 175.328 0.003 0.000 1.161 431 H CA 0.322 56.374 56.048 0.007 0.000 1.147 431 H CB -2.411 27.358 29.762 0.012 0.000 1.366 431 H HN 0.272 nan 8.280 nan 0.000 0.397 432 C N 1.750 121.088 119.300 0.063 0.000 2.273 432 C HA 0.389 4.854 4.460 0.008 0.000 0.328 432 C C 1.051 176.039 174.990 -0.003 0.000 1.275 432 C CA -1.043 57.994 59.018 0.031 0.000 1.704 432 C CB 0.692 28.446 27.740 0.022 0.000 2.326 432 C HN 0.385 nan 8.230 nan 0.000 0.517 433 L N 5.261 126.471 121.223 -0.022 0.000 2.325 433 L HA 0.332 4.677 4.340 0.008 0.000 0.284 433 L C 0.683 177.497 176.870 -0.095 0.000 1.089 433 L CA 0.325 55.135 54.840 -0.049 0.000 0.836 433 L CB -0.133 41.898 42.059 -0.048 0.000 1.184 433 L HN 0.592 nan 8.230 nan 0.000 0.444 434 R N 4.426 124.851 120.500 -0.126 0.000 2.585 434 R HA 0.041 4.386 4.340 0.008 0.000 0.275 434 R C 0.521 176.612 176.300 -0.349 0.000 1.018 434 R CA 0.152 56.084 56.100 -0.280 0.000 1.072 434 R CB 0.485 30.641 30.300 -0.240 0.000 0.953 434 R HN 0.750 nan 8.270 nan 0.000 0.419 435 I N 2.557 122.744 120.570 -0.638 0.000 3.313 435 I HA 0.103 4.278 4.170 0.008 0.000 0.233 435 I C 0.351 176.029 176.117 -0.732 0.000 1.050 435 I CA 0.949 61.816 61.300 -0.720 0.000 1.499 435 I CB -0.653 36.672 38.000 -1.126 0.000 1.373 435 I HN 0.461 nan 8.210 nan 0.000 0.458 436 K N -0.230 119.524 120.400 -1.077 0.000 2.533 436 K HA 0.608 4.933 4.320 0.008 0.000 0.272 436 K C -1.386 174.834 176.600 -0.633 0.000 0.985 436 K CA -0.571 55.311 56.287 -0.675 0.000 0.876 436 K CB 3.088 35.338 32.500 -0.417 0.000 1.452 436 K HN -0.065 nan 8.250 nan 0.000 0.439 437 I N 2.425 122.770 120.570 -0.375 0.000 2.354 437 I HA 0.277 4.452 4.170 0.008 0.000 0.292 437 I C -0.597 175.461 176.117 -0.099 0.000 0.989 437 I CA -0.368 60.755 61.300 -0.295 0.000 1.188 437 I CB 0.967 38.827 38.000 -0.233 0.000 1.342 437 I HN 0.262 nan 8.210 nan 0.000 0.457 438 L N 7.160 128.361 121.223 -0.038 0.000 2.709 438 L HA 0.497 4.842 4.340 0.008 0.000 0.236 438 L C 0.929 177.807 176.870 0.013 0.000 1.266 438 L CA -0.245 54.607 54.840 0.020 0.000 0.987 438 L CB 0.164 42.259 42.059 0.059 0.000 1.306 438 L HN 1.008 nan 8.230 nan 0.000 0.467 439 G N 1.930 110.747 108.800 0.028 0.000 2.652 439 G HA2 -0.363 3.602 3.960 0.008 0.000 0.278 439 G HA3 -0.363 3.602 3.960 0.008 0.000 0.278 439 G C 0.514 175.383 174.900 -0.052 0.000 1.263 439 G CA 0.379 45.481 45.100 0.003 0.000 0.966 439 G HN 0.649 nan 8.290 nan 0.000 0.544 440 D N 0.613 120.846 120.400 -0.278 0.000 2.340 440 D HA 0.245 4.890 4.640 0.008 0.000 0.217 440 D C 0.802 177.100 176.300 -0.003 0.000 1.081 440 D CA 0.682 54.487 54.000 -0.325 0.000 0.842 440 D CB -0.383 39.778 40.800 -1.065 0.000 0.934 440 D HN 0.697 nan 8.370 nan 0.000 0.511 441 C N 1.366 120.671 119.300 0.008 0.000 2.273 441 C HA 0.586 5.050 4.460 0.008 0.000 0.328 441 C C -0.979 174.022 174.990 0.019 0.000 1.275 441 C CA -0.762 58.296 59.018 0.066 0.000 1.704 441 C CB -1.103 26.685 27.740 0.080 0.000 2.326 441 C HN 0.322 nan 8.230 nan 0.000 0.517 442 Y N 6.603 126.830 120.300 -0.123 0.000 2.364 442 Y HA 0.689 5.244 4.550 0.008 0.000 0.340 442 Y C -0.790 175.006 175.900 -0.172 0.000 0.975 442 Y CA -0.683 57.246 58.100 -0.286 0.000 1.089 442 Y CB 1.106 39.350 38.460 -0.360 0.000 1.192 442 Y HN 0.774 nan 8.280 nan 0.000 0.454 443 Y N 4.904 124.778 120.300 -0.710 0.000 2.401 443 Y HA 0.664 5.219 4.550 0.009 0.000 0.330 443 Y C -1.195 174.291 175.900 -0.689 0.000 1.071 443 Y CA -1.804 55.832 58.100 -0.773 0.000 1.049 443 Y CB 0.081 37.618 38.460 -1.538 0.000 1.239 443 Y HN 0.787 nan 8.280 nan 0.000 0.437 444 C N 2.132 121.192 119.300 -0.400 0.000 2.857 444 C HA 0.966 5.431 4.460 0.008 0.000 0.397 444 C C -0.303 174.585 174.990 -0.171 0.000 1.558 444 C CA -1.069 57.763 59.018 -0.310 0.000 1.694 444 C CB 1.415 29.074 27.740 -0.134 0.000 2.120 444 C HN 1.231 nan 8.230 nan 0.000 0.475 445 V N 0.617 120.466 119.914 -0.108 0.000 2.789 445 V HA 0.590 4.715 4.120 0.008 0.000 0.300 445 V C -0.548 175.533 176.094 -0.021 0.000 1.184 445 V CA 0.255 62.525 62.300 -0.050 0.000 0.930 445 V CB 1.724 33.509 31.823 -0.064 0.000 1.041 445 V HN 1.291 nan 8.190 nan 0.000 0.430 446 S N 4.347 120.056 115.700 0.015 0.000 2.585 446 S HA 0.754 5.228 4.470 0.008 0.000 0.277 446 S C 0.975 175.590 174.600 0.025 0.000 1.241 446 S CA 0.861 59.088 58.200 0.045 0.000 1.041 446 S CB 1.223 64.478 63.200 0.091 0.000 0.987 446 S HN 2.612 nan 8.310 nan 0.000 0.512 447 G N 2.505 111.311 108.800 0.010 0.000 2.175 447 G HA2 -0.115 3.850 3.960 0.008 0.000 0.182 447 G HA3 -0.115 3.850 3.960 0.008 0.000 0.182 447 G C -0.443 174.415 174.900 -0.071 0.000 1.003 447 G CA -0.100 44.964 45.100 -0.060 0.000 0.666 447 G HN 0.676 nan 8.290 nan 0.000 0.506 448 L N 0.492 121.676 121.223 -0.065 0.000 2.370 448 L HA 0.548 4.892 4.340 0.008 0.000 0.266 448 L C -1.137 175.685 176.870 -0.081 0.000 1.002 448 L CA -2.057 52.716 54.840 -0.112 0.000 0.818 448 L CB 2.506 44.495 42.059 -0.117 0.000 1.325 448 L HN -0.058 nan 8.230 nan 0.000 0.418 449 P HA 0.015 nan 4.420 nan 0.000 0.226 449 P C -0.057 177.204 177.300 -0.064 0.000 1.161 449 P CA 0.576 63.587 63.100 -0.148 0.000 0.804 449 P CB 0.750 32.363 31.700 -0.145 0.000 0.829 450 E N 0.325 120.515 120.200 -0.018 0.000 2.187 450 E HA 0.519 4.874 4.350 0.008 0.000 0.268 450 E C -0.759 175.852 176.600 0.019 0.000 0.896 450 E CA -1.004 55.412 56.400 0.026 0.000 0.766 450 E CB 1.761 31.471 29.700 0.017 0.000 1.142 450 E HN -0.041 nan 8.360 nan 0.000 0.408 451 A N 4.501 127.343 122.820 0.036 0.000 2.540 451 A HA 0.095 4.420 4.320 0.008 0.000 0.239 451 A C 0.095 177.683 177.584 0.007 0.000 1.061 451 A CA 0.373 52.417 52.037 0.011 0.000 0.758 451 A CB 0.187 19.193 19.000 0.010 0.000 0.991 451 A HN 0.699 nan 8.150 nan 0.000 0.502 452 R N 2.299 122.807 120.500 0.014 0.000 2.532 452 R HA 0.548 4.893 4.340 0.008 0.000 0.297 452 R C 0.438 176.815 176.300 0.128 0.000 0.984 452 R CA -0.005 56.115 56.100 0.033 0.000 0.884 452 R CB 1.403 31.702 30.300 -0.001 0.000 1.182 452 R HN 0.736 nan 8.270 nan 0.000 0.442 453 A N 2.929 125.813 122.820 0.108 0.000 2.168 453 A HA -0.051 4.274 4.320 0.008 0.000 0.215 453 A C 0.925 178.595 177.584 0.144 0.000 1.152 453 A CA 1.095 53.239 52.037 0.178 0.000 0.716 453 A CB -0.148 18.918 19.000 0.108 0.000 0.794 453 A HN 0.847 nan 8.150 nan 0.000 0.465 454 D N -0.915 119.520 120.400 0.058 0.000 2.349 454 D HA 0.001 4.646 4.640 0.008 0.000 0.224 454 D C 1.473 177.859 176.300 0.143 0.000 1.029 454 D CA 0.754 54.782 54.000 0.046 0.000 0.879 454 D CB -0.309 40.434 40.800 -0.095 0.000 0.906 454 D HN 0.838 nan 8.370 nan 0.000 0.528 455 H N -1.077 118.040 119.070 0.078 0.000 2.426 455 H HA -0.078 4.483 4.556 0.008 0.000 0.298 455 H C 1.762 177.096 175.328 0.009 0.000 1.107 455 H CA 1.754 57.809 56.048 0.010 0.000 1.298 455 H CB -0.184 29.534 29.762 -0.074 0.000 1.377 455 H HN 0.054 nan 8.280 nan 0.000 0.519 456 A N 0.780 123.281 122.820 -0.531 0.000 1.898 456 A HA -0.077 4.248 4.320 0.008 0.000 0.214 456 A C 1.851 179.348 177.584 -0.144 0.000 1.183 456 A CA 1.140 52.970 52.037 -0.345 0.000 0.622 456 A CB -0.633 18.123 19.000 -0.406 0.000 0.824 456 A HN 0.631 nan 8.150 nan 0.000 0.444 457 H N -0.863 118.183 119.070 -0.040 0.000 2.421 457 H HA -0.100 4.461 4.556 0.008 0.000 0.298 457 H C 2.144 177.509 175.328 0.061 0.000 1.087 457 H CA 1.521 57.622 56.048 0.089 0.000 1.330 457 H CB -0.639 29.194 29.762 0.118 0.000 1.388 457 H HN 0.513 nan 8.280 nan 0.000 0.526 458 C N -0.422 118.980 119.300 0.170 0.000 2.462 458 C HA -0.145 4.319 4.460 0.008 0.000 0.278 458 C C 2.981 178.011 174.990 0.067 0.000 1.253 458 C CA 0.733 59.830 59.018 0.132 0.000 1.713 458 C CB -0.805 27.020 27.740 0.142 0.000 2.049 458 C HN 0.687 nan 8.230 nan 0.000 0.477 459 C N 0.479 119.800 119.300 0.035 0.000 2.413 459 C HA -0.099 4.365 4.460 0.008 0.000 0.276 459 C C 2.753 177.721 174.990 -0.037 0.000 1.248 459 C CA 1.167 60.187 59.018 0.003 0.000 1.742 459 C CB -1.378 26.366 27.740 0.007 0.000 2.017 459 C HN 0.547 nan 8.230 nan 0.000 0.481 460 V N 0.691 120.558 119.914 -0.079 0.000 2.287 460 V HA -0.202 3.923 4.120 0.008 0.000 0.248 460 V C 2.608 178.623 176.094 -0.133 0.000 1.053 460 V CA 1.933 64.122 62.300 -0.186 0.000 1.027 460 V CB -0.668 30.906 31.823 -0.415 0.000 0.646 460 V HN 0.491 nan 8.190 nan 0.000 0.447 461 E N -0.569 119.617 120.200 -0.023 0.000 2.110 461 E HA -0.254 4.101 4.350 0.008 0.000 0.193 461 E C 2.055 178.654 176.600 -0.001 0.000 0.988 461 E CA 1.518 57.943 56.400 0.041 0.000 0.804 461 E CB -0.374 29.398 29.700 0.120 0.000 0.745 461 E HN 0.524 nan 8.360 nan 0.000 0.458 462 M N 0.228 119.818 119.600 -0.017 0.000 2.117 462 M HA -0.054 4.431 4.480 0.008 0.000 0.262 462 M C 2.036 178.265 176.300 -0.119 0.000 1.065 462 M CA 2.081 57.347 55.300 -0.058 0.000 1.114 462 M CB -0.883 31.692 32.600 -0.041 0.000 1.361 462 M HN 0.048 nan 8.290 nan 0.000 0.408 463 G N -0.050 108.688 108.800 -0.102 0.000 2.402 463 G HA2 -0.181 3.784 3.960 0.008 0.000 0.216 463 G HA3 -0.181 3.784 3.960 0.008 0.000 0.216 463 G C 1.447 176.289 174.900 -0.097 0.000 1.162 463 G CA 1.064 46.096 45.100 -0.114 0.000 0.777 463 G HN 0.416 nan 8.290 nan 0.000 0.539 464 M N 1.345 120.902 119.600 -0.071 0.000 2.088 464 M HA -0.103 4.381 4.480 0.008 0.000 0.256 464 M C 2.021 178.307 176.300 -0.025 0.000 1.071 464 M CA 1.365 56.645 55.300 -0.033 0.000 1.097 464 M CB -1.076 31.526 32.600 0.003 0.000 1.315 464 M HN 0.199 nan 8.290 nan 0.000 0.406 465 D N -0.321 120.055 120.400 -0.040 0.000 2.117 465 D HA -0.081 4.563 4.640 0.008 0.000 0.198 465 D C 2.108 178.386 176.300 -0.037 0.000 0.982 465 D CA 1.135 55.121 54.000 -0.024 0.000 0.828 465 D CB -0.180 40.607 40.800 -0.022 0.000 0.967 465 D HN 0.413 nan 8.370 nan 0.000 0.464 466 M N 0.403 119.900 119.600 -0.171 0.000 2.149 466 M HA -0.127 4.357 4.480 0.008 0.000 0.261 466 M C 2.225 178.523 176.300 -0.004 0.000 1.064 466 M CA 1.193 56.328 55.300 -0.276 0.000 1.102 466 M CB -0.305 31.914 32.600 -0.635 0.000 1.369 466 M HN -0.007 nan 8.290 nan 0.000 0.408 467 I N -0.760 119.803 120.570 -0.011 0.000 2.676 467 I HA -0.167 4.007 4.170 0.008 0.000 0.259 467 I C 2.354 178.503 176.117 0.054 0.000 1.194 467 I CA 0.977 62.298 61.300 0.034 0.000 1.473 467 I CB -0.409 37.602 38.000 0.019 0.000 1.096 467 I HN 0.361 nan 8.210 nan 0.000 0.443 468 E N 1.010 121.241 120.200 0.053 0.000 2.389 468 E HA 0.054 4.409 4.350 0.008 0.000 0.199 468 E C 2.236 178.882 176.600 0.077 0.000 0.978 468 E CA 0.522 56.955 56.400 0.056 0.000 0.912 468 E CB 0.321 30.046 29.700 0.042 0.000 0.907 468 E HN 0.418 nan 8.360 nan 0.000 0.494 469 A N 1.032 123.929 122.820 0.127 0.000 1.968 469 A HA -0.098 4.227 4.320 0.008 0.000 0.217 469 A C 2.023 179.686 177.584 0.131 0.000 1.169 469 A CA 0.622 52.761 52.037 0.170 0.000 0.638 469 A CB -0.282 18.933 19.000 0.358 0.000 0.812 469 A HN 0.296 nan 8.150 nan 0.000 0.446 470 I N -0.413 120.256 120.570 0.166 0.000 2.439 470 I HA -0.120 4.055 4.170 0.008 0.000 0.251 470 I C 2.278 178.424 176.117 0.049 0.000 1.139 470 I CA 1.529 62.887 61.300 0.096 0.000 1.438 470 I CB -0.090 37.997 38.000 0.145 0.000 1.085 470 I HN 0.191 nan 8.210 nan 0.000 0.427 471 S N 0.552 116.284 115.700 0.054 0.000 2.374 471 S HA -0.186 4.289 4.470 0.008 0.000 0.227 471 S C 1.901 176.513 174.600 0.020 0.000 1.037 471 S CA 1.869 60.090 58.200 0.036 0.000 1.024 471 S CB -0.480 62.742 63.200 0.037 0.000 0.861 471 S HN 0.464 nan 8.310 nan 0.000 0.456 472 L N 0.778 122.010 121.223 0.014 0.000 2.209 472 L HA 0.058 4.402 4.340 0.008 0.000 0.207 472 L C 1.562 178.426 176.870 -0.011 0.000 1.094 472 L CA 0.562 55.404 54.840 0.002 0.000 0.790 472 L CB -0.169 41.890 42.059 0.001 0.000 0.932 472 L HN 0.174 nan 8.230 nan 0.000 0.447 473 V N -0.657 119.244 119.914 -0.022 0.000 3.646 473 V HA 0.001 4.126 4.120 0.008 0.000 0.277 473 V C 2.064 178.141 176.094 -0.028 0.000 1.274 473 V CA 0.539 62.815 62.300 -0.041 0.000 1.164 473 V CB -0.612 31.161 31.823 -0.083 0.000 0.926 473 V HN 0.397 nan 8.190 nan 0.000 0.442 474 R N 0.640 121.135 120.500 -0.008 0.000 2.087 474 R HA 0.031 4.375 4.340 0.008 0.000 0.213 474 R C 2.020 178.320 176.300 -0.000 0.000 1.137 474 R CA 0.622 56.723 56.100 0.002 0.000 1.022 474 R CB 0.097 30.407 30.300 0.017 0.000 0.920 474 R HN 0.406 nan 8.270 nan 0.000 0.451 475 E N 0.847 121.048 120.200 0.001 0.000 2.160 475 E HA -0.239 4.116 4.350 0.008 0.000 0.195 475 E C 1.850 178.447 176.600 -0.006 0.000 0.991 475 E CA 1.271 57.671 56.400 0.000 0.000 0.810 475 E CB -0.170 29.531 29.700 0.003 0.000 0.742 475 E HN 0.353 nan 8.360 nan 0.000 0.466 476 M N 0.390 119.983 119.600 -0.010 0.000 2.374 476 M HA -0.090 4.395 4.480 0.008 0.000 0.264 476 M C 1.264 177.554 176.300 -0.018 0.000 1.067 476 M CA 1.216 56.506 55.300 -0.016 0.000 1.103 476 M CB 0.222 32.809 32.600 -0.022 0.000 1.402 476 M HN -0.051 nan 8.290 nan 0.000 0.444 477 T N -2.020 112.524 114.554 -0.017 0.000 3.023 477 T HA 0.329 4.684 4.350 0.008 0.000 0.253 477 T C 1.214 175.905 174.700 -0.014 0.000 1.038 477 T CA 0.347 62.436 62.100 -0.019 0.000 0.962 477 T CB 0.368 69.222 68.868 -0.023 0.000 1.018 477 T HN 0.524 nan 8.240 nan 0.000 0.521 478 G N 1.410 110.205 108.800 -0.009 0.000 2.155 478 G HA2 -0.220 3.745 3.960 0.008 0.000 0.257 478 G HA3 -0.220 3.745 3.960 0.008 0.000 0.257 478 G C 0.137 175.034 174.900 -0.005 0.000 0.983 478 G CA 0.406 45.502 45.100 -0.007 0.000 0.676 478 G HN 0.692 nan 8.290 nan 0.000 0.528 479 V N 0.417 120.328 119.914 -0.005 0.000 2.680 479 V HA 0.611 4.736 4.120 0.008 0.000 0.309 479 V C -0.435 175.664 176.094 0.007 0.000 1.052 479 V CA -1.382 60.917 62.300 -0.002 0.000 0.908 479 V CB 1.557 33.374 31.823 -0.011 0.000 1.001 479 V HN 0.235 nan 8.190 nan 0.000 0.431 480 N N 5.304 124.012 118.700 0.012 0.000 2.406 480 N HA 0.236 4.980 4.740 0.008 0.000 0.269 480 N C -0.467 175.063 175.510 0.033 0.000 1.210 480 N CA 0.213 53.275 53.050 0.021 0.000 0.966 480 N CB 0.888 39.387 38.487 0.020 0.000 1.293 480 N HN 0.650 nan 8.380 nan 0.000 0.491 481 V N -0.021 119.917 119.914 0.040 0.000 2.735 481 V HA 0.667 4.792 4.120 0.008 0.000 0.310 481 V C -0.203 175.929 176.094 0.065 0.000 1.061 481 V CA -0.932 61.404 62.300 0.061 0.000 0.913 481 V CB 2.534 34.401 31.823 0.073 0.000 1.005 481 V HN 0.381 nan 8.190 nan 0.000 0.428 482 N N 2.436 121.183 118.700 0.078 0.000 2.902 482 N HA 0.601 5.346 4.740 0.008 0.000 0.268 482 N C -1.552 174.017 175.510 0.097 0.000 1.450 482 N CA -0.700 52.398 53.050 0.079 0.000 0.819 482 N CB 2.203 40.727 38.487 0.062 0.000 1.540 482 N HN 0.649 nan 8.380 nan 0.000 0.545 483 M N 1.399 121.055 119.600 0.093 0.000 2.238 483 M HA 0.368 4.852 4.480 0.008 0.000 0.350 483 M C -0.017 176.326 176.300 0.071 0.000 1.138 483 M CA -0.367 54.991 55.300 0.096 0.000 1.040 483 M CB 0.708 33.362 32.600 0.090 0.000 1.639 483 M HN 0.348 nan 8.290 nan 0.000 0.451 484 R N 2.099 122.644 120.500 0.075 0.000 2.215 484 R HA 0.610 4.954 4.340 0.008 0.000 0.337 484 R C -1.334 175.005 176.300 0.066 0.000 1.010 484 R CA -0.292 55.844 56.100 0.059 0.000 0.871 484 R CB 0.757 31.086 30.300 0.047 0.000 1.134 484 R HN 0.541 nan 8.270 nan 0.000 0.477 485 V N 2.774 122.728 119.914 0.066 0.000 2.612 485 V HA 0.732 4.857 4.120 0.008 0.000 0.301 485 V C 0.410 176.575 176.094 0.119 0.000 1.046 485 V CA -0.572 61.776 62.300 0.079 0.000 0.946 485 V CB 1.938 33.786 31.823 0.043 0.000 1.003 485 V HN 0.916 nan 8.190 nan 0.000 0.459 486 G N 3.999 112.887 108.800 0.146 0.000 2.733 486 G HA2 0.719 4.684 3.960 0.008 0.000 0.289 486 G HA3 0.719 4.684 3.960 0.008 0.000 0.289 486 G C -1.457 173.562 174.900 0.197 0.000 1.473 486 G CA -0.363 44.845 45.100 0.181 0.000 1.123 486 G HN 0.560 nan 8.290 nan 0.000 0.544 487 I N 1.868 122.548 120.570 0.184 0.000 2.499 487 I HA 0.397 4.571 4.170 0.008 0.000 0.288 487 I C -0.265 175.980 176.117 0.212 0.000 1.048 487 I CA -0.929 60.473 61.300 0.169 0.000 1.062 487 I CB 2.386 40.437 38.000 0.086 0.000 1.238 487 I HN 0.670 nan 8.210 nan 0.000 0.426 488 H N 4.248 123.388 119.070 0.117 0.000 2.713 488 H HA 0.746 5.307 4.556 0.009 0.000 0.340 488 H C -1.146 174.244 175.328 0.104 0.000 1.271 488 H CA -0.561 55.554 56.048 0.112 0.000 1.306 488 H CB 2.044 31.869 29.762 0.106 0.000 1.839 488 H HN 0.524 nan 8.280 nan 0.000 0.627 489 S N -0.551 114.621 115.700 -0.880 0.000 2.564 489 S HA 0.750 5.225 4.470 0.008 0.000 0.274 489 S C -0.580 173.661 174.600 -0.598 0.000 1.124 489 S CA -0.081 57.815 58.200 -0.508 0.000 0.869 489 S CB 1.816 64.917 63.200 -0.166 0.000 1.105 489 S HN 1.193 nan 8.310 nan 0.000 0.472 490 G N 1.665 110.302 108.800 -0.271 0.000 2.398 490 G HA2 0.295 4.260 3.960 0.008 0.000 0.251 490 G HA3 0.295 4.260 3.960 0.008 0.000 0.251 490 G C -1.659 173.190 174.900 -0.085 0.000 1.277 490 G CA -0.888 44.152 45.100 -0.101 0.000 0.927 490 G HN 0.870 nan 8.290 nan 0.000 0.477 491 R N -0.802 119.683 120.500 -0.025 0.000 2.500 491 R HA 0.785 5.130 4.340 0.008 0.000 0.275 491 R C 0.127 176.404 176.300 -0.038 0.000 1.051 491 R CA -0.188 55.883 56.100 -0.048 0.000 1.088 491 R CB 1.686 31.951 30.300 -0.058 0.000 1.063 491 R HN 1.467 nan 8.270 nan 0.000 0.511 492 V N -2.151 117.728 119.914 -0.058 0.000 3.160 492 V HA 0.525 4.650 4.120 0.008 0.000 0.310 492 V C -0.841 175.198 176.094 -0.092 0.000 1.181 492 V CA -1.093 61.190 62.300 -0.028 0.000 1.047 492 V CB 2.131 33.951 31.823 -0.005 0.000 1.068 492 V HN 0.834 nan 8.190 nan 0.000 0.441 493 H N 0.489 119.665 119.070 0.178 0.000 2.533 493 H HA 0.798 5.359 4.556 0.008 0.000 0.343 493 H C -0.393 175.055 175.328 0.199 0.000 1.160 493 H CA 0.279 56.479 56.048 0.254 0.000 1.218 493 H CB 1.824 31.783 29.762 0.328 0.000 1.566 493 H HN 1.248 nan 8.280 nan 0.000 0.522 494 C N 0.549 120.052 119.300 0.338 0.000 2.888 494 C HA 0.953 5.418 4.460 0.008 0.000 0.308 494 C C 0.562 175.730 174.990 0.297 0.000 1.213 494 C CA 0.109 59.126 59.018 -0.001 0.000 1.461 494 C CB 1.110 28.800 27.740 -0.082 0.000 1.934 494 C HN 1.034 nan 8.230 nan 0.000 0.474 495 G N 0.747 109.621 108.800 0.124 0.000 2.513 495 G HA2 0.619 4.584 3.960 0.008 0.000 0.182 495 G HA3 0.619 4.584 3.960 0.008 0.000 0.182 495 G C -1.154 173.891 174.900 0.242 0.000 1.190 495 G CA 0.445 45.758 45.100 0.356 0.000 0.987 495 G HN 2.250 nan 8.290 nan 0.000 0.479 496 V N -1.431 118.527 119.914 0.073 0.000 2.876 496 V HA 0.888 5.013 4.120 0.008 0.000 0.312 496 V C -0.421 175.574 176.094 -0.165 0.000 1.085 496 V CA -1.028 61.132 62.300 -0.233 0.000 0.945 496 V CB 1.600 32.731 31.823 -1.153 0.000 1.017 496 V HN 0.825 nan 8.190 nan 0.000 0.428 497 L N 3.562 124.756 121.223 -0.049 0.000 2.334 497 L HA 0.931 5.275 4.340 0.008 0.000 0.276 497 L C 0.940 177.900 176.870 0.151 0.000 1.014 497 L CA 0.439 55.285 54.840 0.011 0.000 0.815 497 L CB 1.430 43.499 42.059 0.017 0.000 1.268 497 L HN 1.384 nan 8.230 nan 0.000 0.428 498 G N 1.841 110.752 108.800 0.186 0.000 2.508 498 G HA2 -0.210 3.755 3.960 0.008 0.000 0.220 498 G HA3 -0.210 3.755 3.960 0.008 0.000 0.220 498 G C 0.021 175.133 174.900 0.354 0.000 1.287 498 G CA -0.065 45.169 45.100 0.223 0.000 0.916 498 G HN 0.524 nan 8.290 nan 0.000 0.574 499 L N -0.609 120.736 121.223 0.202 0.000 2.694 499 L HA 0.419 4.764 4.340 0.008 0.000 0.228 499 L C 1.333 178.109 176.870 -0.156 0.000 1.048 499 L CA -0.185 54.682 54.840 0.045 0.000 0.887 499 L CB 0.033 42.050 42.059 -0.070 0.000 1.265 499 L HN 0.324 nan 8.230 nan 0.000 0.492 500 R N 1.618 122.098 120.500 -0.034 0.000 2.604 500 R HA 0.325 4.670 4.340 0.008 0.000 0.287 500 R C -0.423 175.888 176.300 0.019 0.000 0.970 500 R CA -0.724 55.327 56.100 -0.081 0.000 0.946 500 R CB 1.274 31.549 30.300 -0.042 0.000 1.127 500 R HN -0.022 nan 8.270 nan 0.000 0.473 501 K N 1.565 121.949 120.400 -0.026 0.000 3.689 501 K HA -0.169 4.155 4.320 0.008 0.000 0.276 501 K C -0.636 176.093 176.600 0.215 0.000 0.932 501 K CA 0.677 57.000 56.287 0.059 0.000 0.758 501 K CB -0.723 31.811 32.500 0.057 0.000 1.500 501 K HN 0.487 nan 8.250 nan 0.000 0.448 502 W N 1.348 122.649 121.300 0.001 0.000 2.193 502 W HA 0.130 4.794 4.660 0.007 0.000 0.338 502 W C 0.975 177.511 176.519 0.028 0.000 1.310 502 W CA 0.176 57.532 57.345 0.018 0.000 1.243 502 W CB 0.272 29.728 29.460 -0.007 0.000 1.165 502 W HN 0.231 nan 8.180 nan 0.000 0.566 503 Q N 3.336 123.277 119.800 0.235 0.000 2.709 503 Q HA 0.079 4.424 4.340 0.008 0.000 0.232 503 Q C -0.891 175.142 176.000 0.056 0.000 0.856 503 Q CA -0.795 55.080 55.803 0.120 0.000 0.788 503 Q CB 1.243 30.023 28.738 0.070 0.000 1.386 503 Q HN 0.281 nan 8.270 nan 0.000 0.453 504 F N 2.770 122.666 119.950 -0.090 0.000 2.604 504 F HA 0.029 4.562 4.527 0.009 0.000 0.393 504 F C -0.133 175.514 175.800 -0.255 0.000 1.043 504 F CA 1.060 58.961 58.000 -0.164 0.000 1.227 504 F CB 0.357 39.262 39.000 -0.159 0.000 1.016 504 F HN 0.444 nan 8.300 nan 0.000 0.556 505 D N 3.838 123.568 120.400 -1.117 0.000 2.579 505 D HA 0.563 5.208 4.640 0.008 0.000 0.257 505 D C -1.529 173.744 176.300 -1.710 0.000 1.176 505 D CA -0.238 53.067 54.000 -1.158 0.000 0.914 505 D CB 2.455 42.828 40.800 -0.711 0.000 1.431 505 D HN 0.406 nan 8.370 nan 0.000 0.454 506 V N -1.099 117.994 119.914 -1.369 0.000 2.588 506 V HA 0.783 4.907 4.120 0.008 0.000 0.304 506 V C -1.104 174.449 176.094 -0.903 0.000 1.042 506 V CA -0.761 60.916 62.300 -1.038 0.000 0.877 506 V CB 2.123 33.675 31.823 -0.452 0.000 0.996 506 V HN 0.446 nan 8.190 nan 0.000 0.425 507 W N 3.224 124.531 121.300 0.012 0.000 2.830 507 W HA 0.783 5.447 4.660 0.006 0.000 0.335 507 W C -0.107 176.461 176.519 0.082 0.000 1.043 507 W CA -0.197 57.173 57.345 0.041 0.000 1.239 507 W CB 1.985 31.463 29.460 0.030 0.000 1.378 507 W HN 1.042 nan 8.180 nan 0.000 0.456 508 S N 0.194 116.048 115.700 0.257 0.000 2.663 508 S HA 0.196 4.671 4.470 0.008 0.000 0.264 508 S C 0.158 174.838 174.600 0.134 0.000 1.112 508 S CA -0.772 57.545 58.200 0.196 0.000 0.823 508 S CB 1.345 64.635 63.200 0.149 0.000 1.111 508 S HN 0.307 nan 8.310 nan 0.000 0.476 509 N N 1.300 120.069 118.700 0.116 0.000 2.223 509 N HA -0.066 4.679 4.740 0.008 0.000 0.185 509 N C 0.812 176.380 175.510 0.096 0.000 1.016 509 N CA 1.621 54.728 53.050 0.094 0.000 0.863 509 N CB -0.698 37.833 38.487 0.073 0.000 0.983 509 N HN 0.603 nan 8.380 nan 0.000 0.429 510 D N 0.447 120.941 120.400 0.156 0.000 2.144 510 D HA -0.076 4.569 4.640 0.008 0.000 0.199 510 D C 2.020 178.468 176.300 0.248 0.000 0.984 510 D CA 0.582 54.769 54.000 0.312 0.000 0.834 510 D CB -0.094 40.890 40.800 0.307 0.000 0.955 510 D HN 0.088 nan 8.370 nan 0.000 0.465 511 V N 0.949 120.945 119.914 0.136 0.000 2.379 511 V HA -0.176 3.949 4.120 0.008 0.000 0.245 511 V C 2.489 178.536 176.094 -0.078 0.000 1.044 511 V CA 1.698 64.050 62.300 0.088 0.000 1.036 511 V CB -0.977 30.893 31.823 0.078 0.000 0.664 511 V HN 0.171 nan 8.190 nan 0.000 0.453 512 T N 1.104 115.613 114.554 -0.076 0.000 2.746 512 T HA -0.184 4.171 4.350 0.008 0.000 0.267 512 T C 1.925 176.460 174.700 -0.275 0.000 1.039 512 T CA 1.823 63.800 62.100 -0.205 0.000 1.142 512 T CB -0.372 68.429 68.868 -0.111 0.000 0.866 512 T HN 0.293 nan 8.240 nan 0.000 0.444 513 L N 1.852 123.002 121.223 -0.121 0.000 1.994 513 L HA 0.102 4.447 4.340 0.008 0.000 0.208 513 L C 2.664 179.473 176.870 -0.103 0.000 1.071 513 L CA 1.983 56.772 54.840 -0.085 0.000 0.745 513 L CB -1.500 40.425 42.059 -0.223 0.000 0.892 513 L HN 0.232 nan 8.230 nan 0.000 0.431 514 A N 0.084 122.878 122.820 -0.044 0.000 1.869 514 A HA -0.380 3.945 4.320 0.008 0.000 0.218 514 A C 2.302 179.664 177.584 -0.370 0.000 1.203 514 A CA 2.422 54.459 52.037 -0.001 0.000 0.638 514 A CB -1.402 17.720 19.000 0.203 0.000 0.831 514 A HN 0.758 nan 8.150 nan 0.000 0.450 515 N N -1.328 116.771 118.700 -1.002 0.000 2.061 515 N HA -0.277 4.467 4.740 0.008 0.000 0.193 515 N C 1.731 176.798 175.510 -0.739 0.000 1.030 515 N CA 1.895 54.055 53.050 -1.484 0.000 0.856 515 N CB -0.456 37.169 38.487 -1.436 0.000 1.023 515 N HN 0.682 nan 8.380 nan 0.000 0.424 516 H N -0.047 118.732 119.070 -0.485 0.000 2.423 516 H HA -0.012 4.548 4.556 0.006 0.000 0.297 516 H C 2.174 177.387 175.328 -0.192 0.000 1.075 516 H CA 0.992 56.850 56.048 -0.316 0.000 1.342 516 H CB 0.069 29.632 29.762 -0.332 0.000 1.395 516 H HN 0.338 nan 8.280 nan 0.000 0.530 517 M N 0.464 120.052 119.600 -0.019 0.000 2.080 517 M HA -0.153 4.332 4.480 0.008 0.000 0.260 517 M C 2.276 178.512 176.300 -0.107 0.000 1.068 517 M CA 1.187 56.504 55.300 0.028 0.000 1.109 517 M CB -0.896 31.835 32.600 0.218 0.000 1.342 517 M HN 0.304 nan 8.290 nan 0.000 0.405 518 E N 0.593 120.751 120.200 -0.069 0.000 2.077 518 E HA -0.154 4.201 4.350 0.008 0.000 0.193 518 E C 1.889 178.429 176.600 -0.100 0.000 0.989 518 E CA 1.652 58.025 56.400 -0.046 0.000 0.800 518 E CB -0.002 29.715 29.700 0.028 0.000 0.746 518 E HN 0.405 nan 8.360 nan 0.000 0.452 519 A N 0.631 123.364 122.820 -0.144 0.000 1.933 519 A HA -0.060 4.265 4.320 0.008 0.000 0.218 519 A C 2.183 179.707 177.584 -0.099 0.000 1.175 519 A CA 1.629 53.596 52.037 -0.116 0.000 0.628 519 A CB -0.680 18.235 19.000 -0.141 0.000 0.814 519 A HN 0.349 nan 8.150 nan 0.000 0.444 520 G N -0.492 108.216 108.800 -0.153 0.000 3.702 520 G HA2 0.456 4.421 3.960 0.008 0.000 0.288 520 G HA3 0.456 4.421 3.960 0.008 0.000 0.288 520 G C 0.532 175.162 174.900 -0.449 0.000 1.193 520 G CA 0.423 45.393 45.100 -0.216 0.000 0.952 520 G HN 0.672 nan 8.290 nan 0.000 0.544 521 G N -0.120 108.480 108.800 -0.334 0.000 2.557 521 G HA2 0.514 4.479 3.960 0.008 0.000 0.292 521 G HA3 0.514 4.479 3.960 0.008 0.000 0.292 521 G C -0.555 174.293 174.900 -0.088 0.000 1.237 521 G CA -0.659 44.272 45.100 -0.282 0.000 0.978 521 G HN 0.289 nan 8.290 nan 0.000 0.498 522 K N -0.625 119.785 120.400 0.017 0.000 2.259 522 K HA 0.613 4.938 4.320 0.008 0.000 0.252 522 K C 0.249 176.876 176.600 0.046 0.000 0.936 522 K CA -0.416 55.896 56.287 0.043 0.000 0.810 522 K CB 1.560 34.107 32.500 0.078 0.000 1.143 522 K HN 0.657 nan 8.250 nan 0.000 0.427 523 A N 2.390 125.234 122.820 0.040 0.000 2.567 523 A HA 0.349 4.674 4.320 0.008 0.000 0.240 523 A C 1.103 178.716 177.584 0.048 0.000 1.053 523 A CA 0.962 53.026 52.037 0.044 0.000 0.755 523 A CB -1.009 18.015 19.000 0.041 0.000 0.978 523 A HN 1.232 nan 8.150 nan 0.000 0.507 524 G N 1.884 110.713 108.800 0.050 0.000 2.296 524 G HA2 -0.239 3.726 3.960 0.008 0.000 0.282 524 G HA3 -0.239 3.726 3.960 0.008 0.000 0.282 524 G C 0.291 175.218 174.900 0.044 0.000 1.014 524 G CA 0.894 46.022 45.100 0.046 0.000 0.812 524 G HN 0.870 nan 8.290 nan 0.000 0.508 525 R N -1.028 119.502 120.500 0.051 0.000 2.837 525 R HA 0.596 4.941 4.340 0.008 0.000 0.271 525 R C -0.131 176.209 176.300 0.067 0.000 0.993 525 R CA -1.113 55.021 56.100 0.057 0.000 0.931 525 R CB 1.257 31.600 30.300 0.071 0.000 1.206 525 R HN 0.168 nan 8.270 nan 0.000 0.474 526 I N 2.319 122.921 120.570 0.054 0.000 2.304 526 I HA 0.186 4.360 4.170 0.008 0.000 0.291 526 I C 0.381 176.559 176.117 0.101 0.000 1.018 526 I CA -0.372 60.960 61.300 0.054 0.000 1.260 526 I CB 0.750 38.737 38.000 -0.021 0.000 1.390 526 I HN 0.211 nan 8.210 nan 0.000 0.475 527 H N 7.951 127.043 119.070 0.037 0.000 2.604 527 H HA 0.487 5.049 4.556 0.009 0.000 0.306 527 H C -0.762 174.613 175.328 0.079 0.000 1.075 527 H CA -0.437 55.645 56.048 0.057 0.000 1.357 527 H CB 1.258 31.049 29.762 0.048 0.000 1.426 527 H HN 0.562 nan 8.280 nan 0.000 0.470 528 I N 1.400 121.934 120.570 -0.060 0.000 2.892 528 I HA 0.482 4.657 4.170 0.008 0.000 0.306 528 I C 0.311 176.495 176.117 0.111 0.000 1.078 528 I CA -0.937 60.400 61.300 0.061 0.000 1.032 528 I CB 2.201 40.235 38.000 0.057 0.000 1.229 528 I HN 0.400 nan 8.210 nan 0.000 0.435 529 T N 0.202 114.883 114.554 0.210 0.000 2.880 529 T HA 0.442 4.796 4.350 0.008 0.000 0.279 529 T C 0.876 175.787 174.700 0.351 0.000 0.990 529 T CA -0.245 62.012 62.100 0.262 0.000 0.938 529 T CB 1.068 70.168 68.868 0.387 0.000 1.206 529 T HN 0.829 nan 8.240 nan 0.000 0.573 530 K N 0.949 121.544 120.400 0.326 0.000 2.001 530 K HA -0.080 4.245 4.320 0.008 0.000 0.214 530 K C 2.495 179.223 176.600 0.213 0.000 1.050 530 K CA 1.583 58.061 56.287 0.319 0.000 0.934 530 K CB -1.210 31.419 32.500 0.216 0.000 0.718 530 K HN 0.588 nan 8.250 nan 0.000 0.443 531 A N 1.051 124.007 122.820 0.228 0.000 1.930 531 A HA -0.097 4.228 4.320 0.008 0.000 0.217 531 A C 2.162 179.882 177.584 0.226 0.000 1.175 531 A CA 1.851 54.006 52.037 0.196 0.000 0.627 531 A CB -1.166 17.978 19.000 0.240 0.000 0.815 531 A HN 0.440 nan 8.150 nan 0.000 0.443 532 T N -0.141 114.526 114.554 0.188 0.000 3.098 532 T HA -0.001 4.353 4.350 0.008 0.000 0.266 532 T C 1.475 176.201 174.700 0.043 0.000 1.145 532 T CA 1.098 63.270 62.100 0.119 0.000 1.092 532 T CB -0.084 68.833 68.868 0.082 0.000 0.908 532 T HN 0.253 nan 8.240 nan 0.000 0.526 533 L N 1.558 122.795 121.223 0.023 0.000 2.253 533 L HA 0.188 4.533 4.340 0.008 0.000 0.205 533 L C 2.497 179.317 176.870 -0.083 0.000 1.078 533 L CA 1.197 55.985 54.840 -0.086 0.000 0.805 533 L CB -0.676 41.246 42.059 -0.228 0.000 0.963 533 L HN 0.245 nan 8.230 nan 0.000 0.459 534 S N -1.617 114.042 115.700 -0.069 0.000 2.469 534 S HA -0.196 4.279 4.470 0.008 0.000 0.238 534 S C 1.478 175.926 174.600 -0.255 0.000 0.998 534 S CA 1.145 59.247 58.200 -0.164 0.000 0.957 534 S CB -0.646 62.435 63.200 -0.199 0.000 0.764 534 S HN 0.521 nan 8.310 nan 0.000 0.514 535 Y N -0.306 119.945 120.300 -0.081 0.000 2.481 535 Y HA 0.503 5.058 4.550 0.008 0.000 0.247 535 Y C 1.535 177.300 175.900 -0.225 0.000 1.151 535 Y CA -0.532 57.493 58.100 -0.124 0.000 1.238 535 Y CB 0.207 38.554 38.460 -0.189 0.000 1.179 535 Y HN 0.270 nan 8.280 nan 0.000 0.524 536 L N 0.461 121.619 121.223 -0.108 0.000 2.341 536 L HA 0.025 4.369 4.340 0.008 0.000 0.214 536 L C 0.299 177.083 176.870 -0.143 0.000 1.115 536 L CA 1.193 55.870 54.840 -0.272 0.000 0.820 536 L CB -0.436 41.541 42.059 -0.137 0.000 0.944 536 L HN 0.277 nan 8.230 nan 0.000 0.452 537 N N -0.417 118.257 118.700 -0.043 0.000 2.714 537 N HA -0.212 4.533 4.740 0.008 0.000 0.250 537 N C 0.630 176.137 175.510 -0.004 0.000 1.117 537 N CA 0.354 53.409 53.050 0.008 0.000 0.719 537 N CB -1.702 36.839 38.487 0.089 0.000 1.081 537 N HN 0.535 nan 8.380 nan 0.000 0.557 538 G N -0.256 108.523 108.800 -0.035 0.000 2.351 538 G HA2 -0.276 3.689 3.960 0.008 0.000 0.297 538 G HA3 -0.276 3.689 3.960 0.008 0.000 0.297 538 G C 0.145 175.024 174.900 -0.037 0.000 1.054 538 G CA 0.424 45.500 45.100 -0.041 0.000 1.123 538 G HN 0.540 nan 8.290 nan 0.000 0.512 539 D N -1.401 118.975 120.400 -0.040 0.000 2.455 539 D HA 0.160 4.805 4.640 0.008 0.000 0.228 539 D C 0.773 176.902 176.300 -0.286 0.000 1.070 539 D CA 0.593 54.504 54.000 -0.148 0.000 0.881 539 D CB 0.299 41.014 40.800 -0.143 0.000 1.087 539 D HN 0.564 nan 8.370 nan 0.000 0.498 540 Y N 1.042 121.322 120.300 -0.034 0.000 2.419 540 Y HA 0.347 4.902 4.550 0.009 0.000 0.328 540 Y C 0.564 176.437 175.900 -0.045 0.000 1.162 540 Y CA -0.928 57.153 58.100 -0.032 0.000 1.174 540 Y CB 1.321 39.759 38.460 -0.037 0.000 1.228 540 Y HN -0.332 nan 8.280 nan 0.000 0.473 541 E N 2.512 122.791 120.200 0.132 0.000 2.014 541 E HA 0.410 4.765 4.350 0.008 0.000 0.275 541 E C -0.779 175.854 176.600 0.055 0.000 0.997 541 E CA -0.583 55.851 56.400 0.058 0.000 0.804 541 E CB 0.524 30.249 29.700 0.042 0.000 1.090 541 E HN 0.548 nan 8.360 nan 0.000 0.401 542 V N 1.571 121.493 119.914 0.014 0.000 3.556 542 V HA 0.613 4.737 4.120 0.008 0.000 0.292 542 V C -0.217 175.915 176.094 0.063 0.000 1.030 542 V CA -0.357 61.956 62.300 0.022 0.000 1.009 542 V CB 1.347 33.131 31.823 -0.065 0.000 1.242 542 V HN 0.775 nan 8.190 nan 0.000 0.431 543 E N -0.675 119.603 120.200 0.131 0.000 2.412 543 E HA 0.564 4.919 4.350 0.008 0.000 0.279 543 E C -3.260 173.470 176.600 0.216 0.000 0.984 543 E CA -2.430 54.056 56.400 0.144 0.000 0.788 543 E CB 1.543 31.297 29.700 0.090 0.000 1.277 543 E HN 0.429 nan 8.360 nan 0.000 0.455 544 P HA -0.060 nan 4.420 nan 0.000 0.257 544 P C 0.324 177.629 177.300 0.008 0.000 1.162 544 P CA 0.946 64.089 63.100 0.072 0.000 0.762 544 P CB 0.670 32.396 31.700 0.043 0.000 0.753 545 G N 2.099 110.829 108.800 -0.117 0.000 2.447 545 G HA2 -0.078 3.887 3.960 0.008 0.000 0.211 545 G HA3 -0.078 3.887 3.960 0.008 0.000 0.211 545 G C -0.118 174.779 174.900 -0.004 0.000 1.184 545 G CA 0.456 45.499 45.100 -0.094 0.000 0.813 545 G HN 0.608 nan 8.290 nan 0.000 0.540 546 C N 0.476 119.741 119.300 -0.057 0.000 4.388 546 C HA -0.115 4.350 4.460 0.008 0.000 0.310 546 C C 2.132 177.156 174.990 0.056 0.000 1.261 546 C CA -0.530 58.482 59.018 -0.010 0.000 2.114 546 C CB -2.249 25.493 27.740 0.003 0.000 1.281 546 C HN 0.665 nan 8.230 nan 0.000 0.706 547 G N 0.856 109.710 108.800 0.091 0.000 2.421 547 G HA2 0.230 4.195 3.960 0.008 0.000 0.217 547 G HA3 0.230 4.195 3.960 0.008 0.000 0.217 547 G C 1.484 176.411 174.900 0.045 0.000 1.143 547 G CA 0.965 46.152 45.100 0.146 0.000 0.784 547 G HN 1.087 nan 8.290 nan 0.000 0.541 548 G N 1.161 109.969 108.800 0.013 0.000 2.501 548 G HA2 -0.124 3.841 3.960 0.008 0.000 0.220 548 G HA3 -0.124 3.841 3.960 0.008 0.000 0.220 548 G C 1.469 176.362 174.900 -0.012 0.000 1.114 548 G CA 1.152 46.246 45.100 -0.011 0.000 0.757 548 G HN 0.679 nan 8.290 nan 0.000 0.559 549 E N -0.908 119.289 120.200 -0.004 0.000 2.474 549 E HA 0.211 4.565 4.350 0.008 0.000 0.195 549 E C 2.018 178.616 176.600 -0.003 0.000 1.039 549 E CA -0.316 56.081 56.400 -0.005 0.000 0.881 549 E CB 0.153 29.851 29.700 -0.003 0.000 0.970 549 E HN 0.318 nan 8.360 nan 0.000 0.486 550 R N 0.096 120.593 120.500 -0.004 0.000 2.446 550 R HA 0.238 4.583 4.340 0.008 0.000 0.254 550 R C -0.233 176.059 176.300 -0.013 0.000 0.918 550 R CA 0.004 56.095 56.100 -0.014 0.000 1.069 550 R CB 0.669 30.949 30.300 -0.033 0.000 1.194 550 R HN 0.011 nan 8.270 nan 0.000 0.534 551 N N -0.707 117.991 118.700 -0.003 0.000 2.493 551 N HA 0.121 4.866 4.740 0.008 0.000 0.279 551 N C -0.231 175.285 175.510 0.010 0.000 1.082 551 N CA 0.137 53.198 53.050 0.018 0.000 0.963 551 N CB 1.968 40.477 38.487 0.038 0.000 1.627 551 N HN -0.009 nan 8.380 nan 0.000 0.499 552 A N 3.243 126.068 122.820 0.008 0.000 1.908 552 A HA -0.186 4.139 4.320 0.008 0.000 0.218 552 A C 1.675 179.229 177.584 -0.050 0.000 1.181 552 A CA 1.287 53.311 52.037 -0.023 0.000 0.627 552 A CB -0.831 18.160 19.000 -0.014 0.000 0.818 552 A HN 0.803 nan 8.150 nan 0.000 0.445 553 Y N 0.566 120.734 120.300 -0.220 0.000 2.165 553 Y HA -0.234 4.320 4.550 0.007 0.000 0.286 553 Y C 2.048 177.890 175.900 -0.097 0.000 1.155 553 Y CA 2.065 60.002 58.100 -0.273 0.000 1.164 553 Y CB -0.156 37.800 38.460 -0.840 0.000 0.978 553 Y HN 0.265 nan 8.280 nan 0.000 0.513 554 L N -0.455 120.790 121.223 0.037 0.000 2.023 554 L HA -0.184 4.160 4.340 0.008 0.000 0.205 554 L C 2.435 179.282 176.870 -0.038 0.000 1.073 554 L CA 1.615 56.470 54.840 0.025 0.000 0.745 554 L CB -0.705 41.390 42.059 0.059 0.000 0.900 554 L HN 0.049 nan 8.230 nan 0.000 0.435 555 K N 0.983 121.350 120.400 -0.055 0.000 1.991 555 K HA -0.213 4.112 4.320 0.008 0.000 0.212 555 K C 1.945 178.464 176.600 -0.135 0.000 1.049 555 K CA 1.713 57.953 56.287 -0.078 0.000 0.932 555 K CB -0.186 32.274 32.500 -0.066 0.000 0.717 555 K HN 0.229 nan 8.250 nan 0.000 0.441 556 E N -1.046 119.027 120.200 -0.212 0.000 2.267 556 E HA -0.185 4.170 4.350 0.008 0.000 0.197 556 E C 1.062 177.365 176.600 -0.495 0.000 0.998 556 E CA 1.193 57.380 56.400 -0.354 0.000 0.830 556 E CB -0.084 29.350 29.700 -0.444 0.000 0.751 556 E HN 0.570 nan 8.360 nan 0.000 0.491 557 H N -1.188 117.734 119.070 -0.246 0.000 2.672 557 H HA 0.222 4.782 4.556 0.007 0.000 0.277 557 H C 0.032 175.271 175.328 -0.149 0.000 1.074 557 H CA -0.117 55.786 56.048 -0.241 0.000 1.173 557 H CB 0.883 30.413 29.762 -0.387 0.000 1.558 557 H HN -0.121 nan 8.280 nan 0.000 0.539 558 S N 1.333 117.007 115.700 -0.044 0.000 3.631 558 S HA -0.136 4.339 4.470 0.008 0.000 0.366 558 S C -0.056 174.530 174.600 -0.024 0.000 0.993 558 S CA 0.030 58.208 58.200 -0.036 0.000 1.167 558 S CB -1.157 62.023 63.200 -0.033 0.000 0.909 558 S HN 0.317 nan 8.310 nan 0.000 0.478 559 I N 2.141 122.697 120.570 -0.024 0.000 2.352 559 I HA 0.191 4.366 4.170 0.008 0.000 0.290 559 I C 1.001 177.073 176.117 -0.075 0.000 1.036 559 I CA -0.012 61.273 61.300 -0.025 0.000 1.336 559 I CB 0.567 38.563 38.000 -0.005 0.000 1.407 559 I HN 0.290 nan 8.210 nan 0.000 0.497 560 E N 4.979 125.118 120.200 -0.102 0.000 2.217 560 E HA 0.179 4.534 4.350 0.008 0.000 0.279 560 E C 0.184 176.481 176.600 -0.506 0.000 1.068 560 E CA -0.118 56.119 56.400 -0.272 0.000 0.882 560 E CB 0.744 30.338 29.700 -0.178 0.000 1.039 560 E HN 0.649 nan 8.360 nan 0.000 0.418 561 T N 0.276 114.446 114.554 -0.642 0.000 2.940 561 T HA 0.676 5.030 4.350 0.008 0.000 0.288 561 T C -0.460 173.634 174.700 -1.009 0.000 1.033 561 T CA -0.702 61.008 62.100 -0.650 0.000 1.033 561 T CB 0.777 69.436 68.868 -0.348 0.000 1.079 561 T HN 0.220 nan 8.240 nan 0.000 0.496 562 F N -0.302 119.486 119.950 -0.269 0.000 2.629 562 F HA 0.715 5.247 4.527 0.009 0.000 0.316 562 F C -0.616 175.058 175.800 -0.211 0.000 1.081 562 F CA -1.355 56.542 58.000 -0.172 0.000 0.954 562 F CB 1.944 40.887 39.000 -0.095 0.000 1.337 562 F HN 0.450 nan 8.300 nan 0.000 0.474 563 L N 2.276 123.564 121.223 0.109 0.000 2.354 563 L HA 0.607 4.951 4.340 0.008 0.000 0.269 563 L C -0.856 176.057 176.870 0.070 0.000 1.005 563 L CA -0.824 54.056 54.840 0.066 0.000 0.819 563 L CB 2.380 44.485 42.059 0.077 0.000 1.311 563 L HN 0.477 nan 8.230 nan 0.000 0.423 564 I N 2.576 123.169 120.570 0.039 0.000 2.385 564 I HA 0.380 4.555 4.170 0.008 0.000 0.294 564 I C -0.333 175.811 176.117 0.045 0.000 0.988 564 I CA -0.304 61.011 61.300 0.025 0.000 1.265 564 I CB 1.481 39.452 38.000 -0.048 0.000 1.388 564 I HN 0.376 nan 8.210 nan 0.000 0.480 565 L N 0.000 121.262 121.223 0.065 0.000 2.949 565 L HA 0.000 4.345 4.340 0.008 0.000 0.249 565 L CA 0.000 54.879 54.840 0.065 0.000 0.813 565 L CB 0.000 42.093 42.059 0.057 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502