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 1owr_1_N DATA FIRST_RESID 395 DATA SEQUENCE VPLEWPLSSQ SGSYELRIEV QPKPHHRAHY ETEGSRGAVK APTGGHPVVQ DATA SEQUENCE LHGYMENKPL GLQIFIGTAD ERILKPHAFY QVHRITGKTV TTTSYEKIVG DATA SEQUENCE NTKVLEIPLE PKNNMRATID CAGILKLRNA DIELRKGETD IGRKNTRVRL DATA SEQUENCE VFRVHIPESS GRIVSLQTAS NPIECSQRSA HELPMVERQD TDSCLVYGGQ DATA SEQUENCE QMILTGQNFT SESKVVFTEK TTDGQQIWEM EATVDKDKSQ PNMLFVEIPE DATA SEQUENCE YRNKHIRTPV KVNFYVINGK RKRSQPQHFT YHPV 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 175.866 176.094 -0.380 0.000 1.182 395 V CA 0.000 62.059 62.300 -0.401 0.000 1.235 395 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 396 P HA 0.544 nan 4.420 nan 0.000 0.275 396 P C 0.564 177.734 177.300 -0.217 0.000 1.266 396 P CA -0.491 62.360 63.100 -0.415 0.000 0.793 396 P CB 0.867 32.227 31.700 -0.566 0.000 1.074 397 L N -0.062 121.038 121.223 -0.204 0.000 2.509 397 L HA 0.003 4.343 4.340 0.000 0.000 0.222 397 L C 1.255 178.081 176.870 -0.073 0.000 1.123 397 L CA 1.021 55.718 54.840 -0.238 0.000 0.856 397 L CB -0.214 41.554 42.059 -0.484 0.000 0.985 397 L HN 0.342 nan 8.230 nan 0.000 0.456 398 E N -1.794 118.409 120.200 0.004 0.000 2.474 398 E HA -0.021 4.329 4.350 0.000 0.000 0.195 398 E C -0.285 176.469 176.600 0.257 0.000 1.039 398 E CA -0.227 56.240 56.400 0.112 0.000 0.881 398 E CB 0.046 29.797 29.700 0.084 0.000 0.970 398 E HN 0.131 nan 8.360 nan 0.000 0.486 399 W N 3.048 124.358 121.300 0.017 0.000 2.170 399 W HA 0.130 4.790 4.660 0.000 0.000 0.342 399 W C -1.832 174.716 176.519 0.047 0.000 1.294 399 W CA -2.109 55.254 57.345 0.030 0.000 1.246 399 W CB 0.246 29.726 29.460 0.032 0.000 1.156 399 W HN -0.088 nan 8.180 nan 0.000 0.572 400 P HA 0.124 nan 4.420 nan 0.000 0.238 400 P C -0.245 177.099 177.300 0.073 0.000 1.794 400 P CA 0.222 63.368 63.100 0.075 0.000 1.088 400 P CB -0.142 31.555 31.700 -0.004 0.000 1.923 401 L N 0.614 121.922 121.223 0.141 0.000 2.482 401 L HA 0.441 4.781 4.340 0.000 0.000 0.242 401 L C 1.131 178.055 176.870 0.091 0.000 1.210 401 L CA -0.241 54.679 54.840 0.133 0.000 0.819 401 L CB 0.217 42.383 42.059 0.179 0.000 1.203 401 L HN 0.251 nan 8.230 nan 0.000 0.495 402 S N -1.730 114.022 115.700 0.086 0.000 2.599 402 S HA 0.310 4.780 4.470 0.000 0.000 0.294 402 S C 0.681 175.326 174.600 0.075 0.000 1.094 402 S CA -0.134 58.107 58.200 0.068 0.000 0.931 402 S CB 1.761 64.993 63.200 0.053 0.000 1.093 402 S HN 0.691 nan 8.310 nan 0.000 0.488 403 S N 2.343 118.081 115.700 0.063 0.000 2.348 403 S HA -0.081 4.389 4.470 0.000 0.000 0.221 403 S C 0.775 175.422 174.600 0.078 0.000 1.033 403 S CA 0.761 58.999 58.200 0.065 0.000 1.010 403 S CB -0.811 62.418 63.200 0.048 0.000 0.891 403 S HN 0.873 nan 8.310 nan 0.000 0.442 404 Q N -0.198 119.645 119.800 0.072 0.000 2.240 404 Q HA 0.747 5.087 4.340 0.000 0.000 0.260 404 Q C -1.014 175.043 176.000 0.094 0.000 1.018 404 Q CA -0.946 54.911 55.803 0.090 0.000 0.898 404 Q CB 1.619 30.394 28.738 0.061 0.000 1.301 404 Q HN 0.164 nan 8.270 nan 0.000 0.469 405 S N -0.442 115.322 115.700 0.107 0.000 2.769 405 S HA 0.471 4.941 4.470 0.000 0.000 0.150 405 S C 0.028 174.631 174.600 0.004 0.000 1.034 405 S CA 0.424 58.670 58.200 0.077 0.000 1.096 405 S CB -0.265 63.016 63.200 0.134 0.000 1.567 405 S HN 1.352 nan 8.310 nan 0.000 0.435 406 G N 3.201 111.988 108.800 -0.022 0.000 2.588 406 G HA2 -0.327 3.633 3.960 0.000 0.000 0.273 406 G HA3 -0.327 3.633 3.960 0.000 0.000 0.273 406 G C 1.116 175.971 174.900 -0.075 0.000 1.211 406 G CA 0.760 45.812 45.100 -0.081 0.000 0.958 406 G HN 1.786 nan 8.290 nan 0.000 0.543 407 S N -0.142 115.452 115.700 -0.178 0.000 2.496 407 S HA 0.267 4.737 4.470 0.000 0.000 0.224 407 S C 1.013 175.689 174.600 0.126 0.000 0.996 407 S CA 0.716 58.873 58.200 -0.071 0.000 0.927 407 S CB -0.136 62.993 63.200 -0.120 0.000 0.774 407 S HN 0.619 nan 8.310 nan 0.000 0.524 408 Y N 1.784 122.130 120.300 0.077 0.000 2.299 408 Y HA 0.580 5.130 4.550 0.000 0.000 0.326 408 Y C 0.622 176.568 175.900 0.077 0.000 1.164 408 Y CA -0.839 57.316 58.100 0.091 0.000 1.234 408 Y CB 0.659 39.172 38.460 0.089 0.000 1.219 408 Y HN 0.232 nan 8.280 nan 0.000 0.497 409 E N 3.233 123.586 120.200 0.255 0.000 2.406 409 E HA 0.187 4.537 4.350 0.000 0.000 0.297 409 E C -2.296 174.393 176.600 0.149 0.000 0.917 409 E CA -0.843 55.650 56.400 0.156 0.000 0.795 409 E CB 1.633 31.390 29.700 0.094 0.000 1.285 409 E HN 0.544 nan 8.360 nan 0.000 0.400 410 L N 4.210 125.493 121.223 0.099 0.000 2.276 410 L HA 0.543 4.883 4.340 0.000 0.000 0.286 410 L C -0.642 176.266 176.870 0.065 0.000 1.061 410 L CA 0.026 54.911 54.840 0.075 0.000 0.807 410 L CB 0.915 43.001 42.059 0.044 0.000 1.177 410 L HN 0.569 nan 8.230 nan 0.000 0.429 411 R N 4.402 124.948 120.500 0.076 0.000 2.686 411 R HA 0.569 4.909 4.340 0.000 0.000 0.286 411 R C -1.234 175.057 176.300 -0.016 0.000 0.969 411 R CA -0.462 55.659 56.100 0.035 0.000 0.898 411 R CB 1.175 31.488 30.300 0.022 0.000 1.183 411 R HN 0.707 nan 8.270 nan 0.000 0.456 412 I N 4.546 125.102 120.570 -0.024 0.000 2.241 412 I HA 0.092 4.262 4.170 0.000 0.000 0.294 412 I C 0.582 176.677 176.117 -0.037 0.000 1.145 412 I CA -0.099 61.162 61.300 -0.065 0.000 1.261 412 I CB 1.109 39.119 38.000 0.017 0.000 1.475 412 I HN 0.799 nan 8.210 nan 0.000 0.533 413 E N 3.638 123.812 120.200 -0.042 0.000 2.118 413 E HA -0.108 4.242 4.350 0.000 0.000 0.195 413 E C 0.072 176.662 176.600 -0.015 0.000 0.992 413 E CA 1.118 57.511 56.400 -0.011 0.000 0.804 413 E CB 0.247 29.945 29.700 -0.003 0.000 0.741 413 E HN 0.372 nan 8.360 nan 0.000 0.458 414 V N 1.888 121.785 119.914 -0.028 0.000 2.462 414 V HA 0.216 4.336 4.120 0.000 0.000 0.288 414 V C -0.493 175.606 176.094 0.010 0.000 1.020 414 V CA -1.000 61.295 62.300 -0.008 0.000 0.857 414 V CB 1.536 33.354 31.823 -0.008 0.000 1.013 414 V HN -0.044 nan 8.190 nan 0.000 0.431 415 Q N 5.674 125.486 119.800 0.021 0.000 2.395 415 Q HA 0.275 4.615 4.340 0.000 0.000 0.271 415 Q C -2.181 173.843 176.000 0.041 0.000 1.026 415 Q CA -1.157 54.669 55.803 0.038 0.000 0.900 415 Q CB 1.179 29.934 28.738 0.028 0.000 1.266 415 Q HN 0.454 nan 8.270 nan 0.000 0.430 416 P HA 0.148 nan 4.420 nan 0.000 0.276 416 P C -0.725 176.597 177.300 0.038 0.000 1.252 416 P CA -0.400 62.727 63.100 0.045 0.000 0.802 416 P CB 0.996 32.711 31.700 0.025 0.000 1.035 417 K N 1.330 121.762 120.400 0.054 0.000 2.380 417 K HA 0.069 4.389 4.320 0.000 0.000 0.267 417 K C -1.492 175.148 176.600 0.067 0.000 0.990 417 K CA -0.966 55.361 56.287 0.067 0.000 0.946 417 K CB -0.466 32.095 32.500 0.102 0.000 0.937 417 K HN 0.316 nan 8.250 nan 0.000 0.491 418 P HA -0.147 nan 4.420 nan 0.000 0.220 418 P C -0.279 177.084 177.300 0.105 0.000 1.148 418 P CA 1.329 64.468 63.100 0.065 0.000 0.803 418 P CB 0.188 31.928 31.700 0.066 0.000 0.782 419 H N -0.282 118.810 119.070 0.037 0.000 2.524 419 H HA 0.388 4.944 4.556 0.000 0.000 0.353 419 H C -0.975 174.432 175.328 0.132 0.000 1.136 419 H CA -0.392 55.689 56.048 0.055 0.000 1.193 419 H CB 1.072 30.855 29.762 0.035 0.000 1.558 419 H HN 0.009 nan 8.280 nan 0.000 0.515 420 H N 4.623 123.475 119.070 -0.364 0.000 3.455 420 H HA 0.048 4.604 4.556 0.000 0.000 0.351 420 H C -0.998 174.191 175.328 -0.233 0.000 1.554 420 H CA -0.555 55.398 56.048 -0.158 0.000 1.639 420 H CB 0.483 30.213 29.762 -0.052 0.000 2.324 420 H HN 0.791 nan 8.280 nan 0.000 0.399 421 R N 3.517 123.766 120.500 -0.418 0.000 2.507 421 R HA 0.337 4.677 4.340 0.000 0.000 0.341 421 R C -0.183 176.008 176.300 -0.180 0.000 0.960 421 R CA 0.502 56.464 56.100 -0.231 0.000 1.032 421 R CB -0.136 30.117 30.300 -0.079 0.000 0.933 421 R HN 0.513 nan 8.270 nan 0.000 0.418 422 A N 4.895 127.707 122.820 -0.013 0.000 2.386 422 A HA 0.158 4.478 4.320 0.000 0.000 0.246 422 A C -0.178 177.376 177.584 -0.051 0.000 1.089 422 A CA -0.352 51.690 52.037 0.010 0.000 0.790 422 A CB 0.188 19.217 19.000 0.050 0.000 1.042 422 A HN 0.969 nan 8.150 nan 0.000 0.497 423 H N -1.070 117.963 119.070 -0.062 0.000 2.651 423 H HA 0.640 5.196 4.556 0.000 0.000 0.353 423 H C -1.753 173.497 175.328 -0.130 0.000 1.178 423 H CA -0.561 55.469 56.048 -0.031 0.000 1.224 423 H CB 0.705 30.437 29.762 -0.051 0.000 1.702 423 H HN 0.530 nan 8.280 nan 0.000 0.550 424 Y N 0.313 120.639 120.300 0.043 0.000 2.457 424 Y HA 0.111 4.661 4.550 0.000 0.000 0.333 424 Y C 1.781 177.734 175.900 0.088 0.000 1.119 424 Y CA -0.594 57.505 58.100 -0.001 0.000 1.143 424 Y CB 1.478 39.937 38.460 -0.003 0.000 1.230 424 Y HN 0.756 nan 8.280 nan 0.000 0.469 425 E N 0.220 120.536 120.200 0.193 0.000 2.035 425 E HA -0.252 4.098 4.350 0.000 0.000 0.204 425 E C 1.578 178.263 176.600 0.142 0.000 1.025 425 E CA 2.429 58.920 56.400 0.152 0.000 0.835 425 E CB -0.257 29.506 29.700 0.105 0.000 0.764 425 E HN 0.778 nan 8.360 nan 0.000 0.457 426 T N -0.924 113.706 114.554 0.127 0.000 3.728 426 T HA -0.089 4.261 4.350 0.000 0.000 0.260 426 T C 0.220 174.966 174.700 0.077 0.000 1.177 426 T CA 0.609 62.755 62.100 0.078 0.000 0.987 426 T CB -0.307 68.586 68.868 0.040 0.000 1.012 426 T HN 0.093 nan 8.240 nan 0.000 0.581 427 E N -1.557 118.708 120.200 0.109 0.000 2.458 427 E HA 0.600 4.950 4.350 0.000 0.000 0.278 427 E C -0.214 176.409 176.600 0.038 0.000 1.004 427 E CA -1.133 55.320 56.400 0.088 0.000 0.823 427 E CB 1.788 31.583 29.700 0.157 0.000 1.396 427 E HN 0.331 nan 8.360 nan 0.000 0.463 428 G N 0.197 108.987 108.800 -0.016 0.000 2.477 428 G HA2 0.320 4.280 3.960 0.000 0.000 0.304 428 G HA3 0.320 4.280 3.960 0.000 0.000 0.304 428 G C -0.248 174.476 174.900 -0.294 0.000 1.175 428 G CA -0.249 44.787 45.100 -0.106 0.000 0.907 428 G HN 0.291 nan 8.290 nan 0.000 0.509 429 S N -0.818 114.607 115.700 -0.459 0.000 2.559 429 S HA 0.057 4.527 4.470 0.000 0.000 0.282 429 S C 0.972 175.355 174.600 -0.362 0.000 1.336 429 S CA 0.109 57.829 58.200 -0.799 0.000 1.037 429 S CB 0.359 63.298 63.200 -0.433 0.000 0.853 429 S HN 0.534 nan 8.310 nan 0.000 0.523 430 R N 2.228 122.592 120.500 -0.226 0.000 2.700 430 R HA 0.363 4.703 4.340 0.000 0.000 0.377 430 R C 0.881 177.219 176.300 0.064 0.000 1.130 430 R CA 0.279 56.370 56.100 -0.016 0.000 1.055 430 R CB 0.244 30.570 30.300 0.043 0.000 1.387 430 R HN 0.998 nan 8.270 nan 0.000 0.580 431 G N 0.516 109.357 108.800 0.069 0.000 2.728 431 G HA2 -0.114 3.846 3.960 0.000 0.000 0.294 431 G HA3 -0.114 3.846 3.960 0.000 0.000 0.294 431 G C -0.663 174.375 174.900 0.231 0.000 1.342 431 G CA -0.549 44.636 45.100 0.142 0.000 0.866 431 G HN 0.362 nan 8.290 nan 0.000 0.534 432 A N -1.118 121.803 122.820 0.169 0.000 2.256 432 A HA 0.856 5.176 4.320 0.000 0.000 0.318 432 A C 0.681 178.320 177.584 0.091 0.000 1.103 432 A CA 0.215 52.297 52.037 0.074 0.000 0.860 432 A CB 1.114 20.043 19.000 -0.117 0.000 1.182 432 A HN 2.000 nan 8.150 nan 0.000 0.501 433 V N 1.246 121.097 119.914 -0.105 0.000 2.740 433 V HA 0.154 4.274 4.120 0.000 0.000 0.303 433 V C 0.342 176.518 176.094 0.137 0.000 1.054 433 V CA 0.298 62.495 62.300 -0.171 0.000 1.106 433 V CB 0.242 31.934 31.823 -0.219 0.000 0.957 433 V HN 0.847 nan 8.190 nan 0.000 0.486 434 K N 2.614 123.135 120.400 0.201 0.000 2.281 434 K HA 0.804 5.124 4.320 0.000 0.000 0.242 434 K C -0.288 176.382 176.600 0.118 0.000 0.971 434 K CA -0.663 55.773 56.287 0.248 0.000 0.834 434 K CB 2.041 34.658 32.500 0.194 0.000 1.181 434 K HN 0.758 nan 8.250 nan 0.000 0.435 435 A N 2.138 124.983 122.820 0.042 0.000 2.322 435 A HA 0.262 4.582 4.320 0.000 0.000 0.269 435 A C -1.515 176.072 177.584 0.006 0.000 1.094 435 A CA -1.283 50.764 52.037 0.016 0.000 0.807 435 A CB -0.155 18.834 19.000 -0.017 0.000 1.047 435 A HN 0.576 nan 8.150 nan 0.000 0.487 436 P HA -0.204 nan 4.420 nan 0.000 0.218 436 P C 1.460 178.756 177.300 -0.006 0.000 1.148 436 P CA 2.250 65.356 63.100 0.011 0.000 0.822 436 P CB -0.350 31.358 31.700 0.013 0.000 0.784 437 T N -3.028 111.516 114.554 -0.017 0.000 2.569 437 T HA 0.016 4.366 4.350 0.000 0.000 0.263 437 T C 1.946 176.623 174.700 -0.039 0.000 1.074 437 T CA 2.044 64.128 62.100 -0.027 0.000 1.176 437 T CB -1.153 67.696 68.868 -0.032 0.000 0.863 437 T HN 0.274 nan 8.240 nan 0.000 0.410 438 G N -0.395 108.364 108.800 -0.069 0.000 4.044 438 G HA2 0.335 4.295 3.960 0.000 0.000 0.189 438 G HA3 0.335 4.295 3.960 0.000 0.000 0.189 438 G C 0.668 175.450 174.900 -0.197 0.000 0.838 438 G CA 0.332 45.378 45.100 -0.091 0.000 0.876 438 G HN 0.842 nan 8.290 nan 0.000 0.419 439 G N -0.331 108.334 108.800 -0.224 0.000 2.873 439 G HA2 0.511 4.471 3.960 0.000 0.000 0.170 439 G HA3 0.511 4.471 3.960 0.000 0.000 0.170 439 G C -0.069 174.441 174.900 -0.650 0.000 1.608 439 G CA -0.012 44.843 45.100 -0.410 0.000 1.084 439 G HN 0.341 nan 8.290 nan 0.000 0.563 440 H N -1.091 117.985 119.070 0.011 0.000 2.941 440 H HA 0.419 4.975 4.556 0.000 0.000 0.344 440 H C -2.342 172.987 175.328 0.002 0.000 1.235 440 H CA -1.505 54.550 56.048 0.012 0.000 1.149 440 H CB 1.139 30.909 29.762 0.013 0.000 1.885 440 H HN 0.121 nan 8.280 nan 0.000 0.558 441 P HA 0.118 nan 4.420 nan 0.000 0.272 441 P C -0.713 176.588 177.300 0.002 0.000 1.230 441 P CA -0.206 62.933 63.100 0.065 0.000 0.788 441 P CB 0.743 32.507 31.700 0.106 0.000 0.949 442 V N 2.253 122.126 119.914 -0.068 0.000 2.577 442 V HA 0.364 4.484 4.120 0.000 0.000 0.303 442 V C -0.207 175.750 176.094 -0.228 0.000 1.042 442 V CA -0.600 61.628 62.300 -0.121 0.000 0.872 442 V CB 2.226 34.011 31.823 -0.064 0.000 0.998 442 V HN 0.190 nan 8.190 nan 0.000 0.423 443 V N 4.334 124.052 119.914 -0.326 0.000 2.628 443 V HA 0.652 4.772 4.120 0.000 0.000 0.306 443 V C -0.435 175.522 176.094 -0.228 0.000 1.045 443 V CA -0.429 61.627 62.300 -0.407 0.000 0.905 443 V CB 1.828 33.161 31.823 -0.816 0.000 0.997 443 V HN 0.978 nan 8.190 nan 0.000 0.436 444 Q N 3.095 122.812 119.800 -0.138 0.000 2.315 444 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 444 Q C -2.048 173.917 176.000 -0.059 0.000 1.053 444 Q CA -0.816 54.916 55.803 -0.118 0.000 0.817 444 Q CB 2.369 31.034 28.738 -0.122 0.000 1.326 444 Q HN 0.658 nan 8.270 nan 0.000 0.423 445 L N 4.225 125.372 121.223 -0.127 0.000 2.255 445 L HA 0.445 4.785 4.340 0.000 0.000 0.289 445 L C -1.509 175.318 176.870 -0.071 0.000 1.046 445 L CA 0.068 54.878 54.840 -0.049 0.000 0.816 445 L CB 0.512 42.497 42.059 -0.123 0.000 1.197 445 L HN 0.680 nan 8.230 nan 0.000 0.427 446 H N 3.986 123.079 119.070 0.039 0.000 2.489 446 H HA 0.659 5.215 4.556 0.000 0.000 0.322 446 H C 0.931 176.348 175.328 0.149 0.000 1.091 446 H CA -0.107 55.988 56.048 0.078 0.000 1.291 446 H CB 1.575 31.372 29.762 0.058 0.000 1.436 446 H HN 0.808 nan 8.280 nan 0.000 0.480 447 G N 2.178 111.133 108.800 0.260 0.000 2.138 447 G HA2 -0.264 3.696 3.960 0.000 0.000 0.193 447 G HA3 -0.264 3.696 3.960 0.000 0.000 0.193 447 G C -0.595 174.537 174.900 0.385 0.000 0.998 447 G CA -0.451 44.833 45.100 0.307 0.000 0.668 447 G HN 0.621 nan 8.290 nan 0.000 0.516 448 Y N 1.421 121.777 120.300 0.094 0.000 2.804 448 Y HA 0.681 5.231 4.550 0.000 0.000 0.330 448 Y C 1.606 177.531 175.900 0.041 0.000 1.092 448 Y CA -1.022 57.096 58.100 0.030 0.000 1.315 448 Y CB 0.143 38.551 38.460 -0.087 0.000 1.188 448 Y HN 0.155 nan 8.280 nan 0.000 0.512 449 M N 1.011 120.533 119.600 -0.130 0.000 2.394 449 M HA -0.053 4.427 4.480 0.000 0.000 0.264 449 M C 0.984 177.057 176.300 -0.378 0.000 1.073 449 M CA 0.754 55.948 55.300 -0.177 0.000 1.111 449 M CB -0.050 32.511 32.600 -0.065 0.000 1.401 449 M HN 0.481 nan 8.290 nan 0.000 0.448 450 E N 1.525 121.284 120.200 -0.734 0.000 2.442 450 E HA -0.110 4.240 4.350 0.000 0.000 0.260 450 E C -0.122 176.114 176.600 -0.607 0.000 1.148 450 E CA 0.570 56.550 56.400 -0.700 0.000 0.976 450 E CB 0.358 29.603 29.700 -0.758 0.000 0.967 450 E HN 0.108 nan 8.360 nan 0.000 0.454 451 N N 1.518 120.068 118.700 -0.250 0.000 2.610 451 N HA 0.140 4.880 4.740 0.000 0.000 0.309 451 N C -1.597 173.934 175.510 0.036 0.000 1.536 451 N CA -0.307 52.697 53.050 -0.077 0.000 0.954 451 N CB 0.083 38.539 38.487 -0.051 0.000 1.310 451 N HN 0.132 nan 8.380 nan 0.000 0.502 452 K N 0.713 121.209 120.400 0.160 0.000 2.443 452 K HA 0.469 4.789 4.320 0.000 0.000 0.252 452 K C -2.842 173.910 176.600 0.254 0.000 0.933 452 K CA -2.071 54.333 56.287 0.195 0.000 0.792 452 K CB 1.813 34.419 32.500 0.176 0.000 1.185 452 K HN 0.072 nan 8.250 nan 0.000 0.425 453 P HA 0.192 nan 4.420 nan 0.000 0.267 453 P C -0.414 176.883 177.300 -0.006 0.000 1.205 453 P CA -0.028 63.103 63.100 0.052 0.000 0.765 453 P CB 0.532 32.255 31.700 0.038 0.000 0.828 454 L N 2.151 123.314 121.223 -0.099 0.000 2.334 454 L HA 0.659 4.999 4.340 0.000 0.000 0.270 454 L C 1.079 177.911 176.870 -0.062 0.000 1.018 454 L CA -0.833 53.926 54.840 -0.134 0.000 0.811 454 L CB 1.445 43.311 42.059 -0.323 0.000 1.271 454 L HN 0.373 nan 8.230 nan 0.000 0.443 455 G N 1.645 110.434 108.800 -0.018 0.000 2.329 455 G HA2 0.475 4.435 3.960 0.000 0.000 0.309 455 G HA3 0.475 4.435 3.960 0.000 0.000 0.309 455 G C -1.071 173.812 174.900 -0.028 0.000 1.110 455 G CA -0.324 44.795 45.100 0.032 0.000 0.923 455 G HN 0.311 nan 8.290 nan 0.000 0.430 456 L N 2.532 123.727 121.223 -0.046 0.000 2.265 456 L HA 0.348 4.688 4.340 0.000 0.000 0.288 456 L C 0.350 177.198 176.870 -0.036 0.000 1.058 456 L CA -0.356 54.452 54.840 -0.053 0.000 0.809 456 L CB 0.887 42.914 42.059 -0.054 0.000 1.179 456 L HN 0.521 nan 8.230 nan 0.000 0.429 457 Q N 6.147 125.934 119.800 -0.021 0.000 2.243 457 Q HA 0.532 4.872 4.340 0.000 0.000 0.252 457 Q C -1.077 174.966 176.000 0.070 0.000 0.909 457 Q CA -0.293 55.511 55.803 0.002 0.000 0.922 457 Q CB 2.127 30.875 28.738 0.017 0.000 1.215 457 Q HN 0.616 nan 8.270 nan 0.000 0.427 458 I N 3.383 123.975 120.570 0.036 0.000 2.466 458 I HA 0.535 4.705 4.170 0.000 0.000 0.289 458 I C -0.821 175.311 176.117 0.025 0.000 1.026 458 I CA -0.964 60.311 61.300 -0.042 0.000 1.078 458 I CB 1.072 39.048 38.000 -0.040 0.000 1.249 458 I HN 0.554 nan 8.210 nan 0.000 0.429 459 F N 5.628 125.461 119.950 -0.193 0.000 2.665 459 F HA 0.627 5.154 4.527 0.000 0.000 0.308 459 F C -1.675 174.026 175.800 -0.166 0.000 1.112 459 F CA -1.159 56.756 58.000 -0.142 0.000 0.972 459 F CB 1.036 39.978 39.000 -0.096 0.000 1.295 459 F HN 0.053 nan 8.300 nan 0.000 0.440 460 I N 3.046 123.597 120.570 -0.032 0.000 2.352 460 I HA 0.496 4.667 4.170 0.000 0.000 0.290 460 I C 0.663 176.809 176.117 0.050 0.000 1.036 460 I CA 0.010 61.230 61.300 -0.132 0.000 1.336 460 I CB 0.449 38.408 38.000 -0.068 0.000 1.407 460 I HN 0.929 nan 8.210 nan 0.000 0.497 461 G N 4.359 113.099 108.800 -0.101 0.000 2.735 461 G HA2 0.580 4.540 3.960 0.000 0.000 0.301 461 G HA3 0.580 4.540 3.960 0.000 0.000 0.301 461 G C -0.251 174.723 174.900 0.124 0.000 1.279 461 G CA -0.437 44.732 45.100 0.116 0.000 1.019 461 G HN 0.586 nan 8.290 nan 0.000 0.497 462 T N -2.284 112.369 114.554 0.165 0.000 2.918 462 T HA 0.491 4.841 4.350 0.000 0.000 0.302 462 T C 0.290 175.038 174.700 0.081 0.000 1.045 462 T CA 0.286 62.481 62.100 0.159 0.000 1.114 462 T CB 1.541 70.457 68.868 0.080 0.000 0.965 462 T HN 1.276 nan 8.240 nan 0.000 0.540 463 A N 3.243 126.113 122.820 0.084 0.000 3.064 463 A HA 0.612 4.932 4.320 0.000 0.000 0.339 463 A C -0.209 177.394 177.584 0.032 0.000 1.078 463 A CA -0.740 51.314 52.037 0.027 0.000 0.869 463 A CB -0.259 18.738 19.000 -0.005 0.000 1.067 463 A HN 1.005 nan 8.150 nan 0.000 0.480 464 D N -1.348 119.070 120.400 0.030 0.000 2.713 464 D HA 0.072 4.712 4.640 0.000 0.000 0.306 464 D C 0.293 176.605 176.300 0.021 0.000 1.299 464 D CA -0.513 53.502 54.000 0.024 0.000 0.823 464 D CB -0.094 40.723 40.800 0.028 0.000 1.353 464 D HN 0.063 nan 8.370 nan 0.000 0.447 465 E N -0.317 119.894 120.200 0.017 0.000 2.187 465 E HA -0.162 4.188 4.350 0.000 0.000 0.199 465 E C 0.326 176.937 176.600 0.018 0.000 1.004 465 E CA 1.045 57.454 56.400 0.015 0.000 0.813 465 E CB -0.100 29.607 29.700 0.012 0.000 0.736 465 E HN 0.229 nan 8.360 nan 0.000 0.468 466 R N 0.888 121.401 120.500 0.020 0.000 2.641 466 R HA 0.205 4.545 4.340 0.000 0.000 0.269 466 R C 0.382 176.701 176.300 0.032 0.000 1.074 466 R CA -0.414 55.700 56.100 0.024 0.000 1.133 466 R CB 0.510 30.824 30.300 0.022 0.000 1.029 466 R HN 0.039 nan 8.270 nan 0.000 0.488 467 I N 2.907 123.499 120.570 0.036 0.000 2.919 467 I HA -0.188 3.982 4.170 0.000 0.000 0.299 467 I C 0.725 176.882 176.117 0.067 0.000 1.221 467 I CA 0.048 61.377 61.300 0.049 0.000 1.424 467 I CB -0.120 37.913 38.000 0.055 0.000 1.358 467 I HN 0.403 nan 8.210 nan 0.000 0.551 468 L N 9.552 130.818 121.223 0.073 0.000 2.776 468 L HA -0.144 4.196 4.340 0.000 0.000 0.283 468 L C 0.258 177.215 176.870 0.145 0.000 1.194 468 L CA 1.226 56.123 54.840 0.096 0.000 0.947 468 L CB -0.350 41.763 42.059 0.090 0.000 1.255 468 L HN 0.638 nan 8.230 nan 0.000 0.481 469 K N 4.465 124.957 120.400 0.153 0.000 2.482 469 K HA 0.698 5.018 4.320 0.000 0.000 0.257 469 K C -2.916 173.825 176.600 0.234 0.000 0.969 469 K CA -2.242 54.140 56.287 0.157 0.000 0.842 469 K CB 1.372 33.917 32.500 0.076 0.000 1.359 469 K HN 0.145 nan 8.250 nan 0.000 0.441 470 P HA -0.090 nan 4.420 nan 0.000 0.264 470 P C -1.005 176.421 177.300 0.210 0.000 1.193 470 P CA 0.169 63.439 63.100 0.284 0.000 0.763 470 P CB 0.202 31.912 31.700 0.017 0.000 0.810 471 H N 3.662 122.822 119.070 0.151 0.000 2.899 471 H HA 0.156 4.712 4.556 0.000 0.000 0.303 471 H C 1.177 176.543 175.328 0.063 0.000 1.042 471 H CA 0.079 56.211 56.048 0.140 0.000 1.479 471 H CB 0.900 30.786 29.762 0.206 0.000 1.493 471 H HN 0.459 nan 8.280 nan 0.000 0.534 472 A N 4.885 127.720 122.820 0.025 0.000 2.019 472 A HA -0.144 4.176 4.320 0.000 0.000 0.219 472 A C 1.493 178.869 177.584 -0.345 0.000 1.164 472 A CA 0.864 52.764 52.037 -0.227 0.000 0.644 472 A CB -0.423 18.285 19.000 -0.487 0.000 0.805 472 A HN 0.618 nan 8.150 nan 0.000 0.449 473 F N -2.598 117.568 119.950 0.359 0.000 2.765 473 F HA 0.279 4.806 4.527 0.000 0.000 0.302 473 F C -0.127 175.446 175.800 -0.379 0.000 1.111 473 F CA 0.088 58.106 58.000 0.029 0.000 1.359 473 F CB -0.024 39.023 39.000 0.077 0.000 1.097 473 F HN 0.108 nan 8.300 nan 0.000 0.577 474 Y N 0.106 120.440 120.300 0.057 0.000 2.442 474 Y HA 0.527 5.077 4.550 0.000 0.000 0.344 474 Y C -0.191 175.676 175.900 -0.056 0.000 0.976 474 Y CA -1.319 56.714 58.100 -0.112 0.000 1.040 474 Y CB 1.476 39.761 38.460 -0.292 0.000 1.228 474 Y HN -0.236 nan 8.280 nan 0.000 0.451 475 Q N 1.531 121.375 119.800 0.073 0.000 2.387 475 Q HA 0.446 4.786 4.340 0.000 0.000 0.273 475 Q C -0.955 175.081 176.000 0.060 0.000 1.089 475 Q CA -1.075 54.763 55.803 0.058 0.000 0.824 475 Q CB 3.394 32.147 28.738 0.024 0.000 1.367 475 Q HN 0.580 nan 8.270 nan 0.000 0.443 476 V N 2.325 122.272 119.914 0.057 0.000 2.686 476 V HA 0.129 4.249 4.120 0.000 0.000 0.295 476 V C -0.382 175.769 176.094 0.095 0.000 1.055 476 V CA 0.009 62.334 62.300 0.041 0.000 1.050 476 V CB 0.855 32.682 31.823 0.006 0.000 0.984 476 V HN 0.700 nan 8.190 nan 0.000 0.482 477 H N 7.131 126.218 119.070 0.028 0.000 2.489 477 H HA 0.421 4.977 4.556 0.000 0.000 0.343 477 H C -0.353 175.004 175.328 0.048 0.000 1.086 477 H CA -0.952 55.142 56.048 0.077 0.000 1.198 477 H CB 1.133 31.023 29.762 0.213 0.000 1.490 477 H HN 0.751 nan 8.280 nan 0.000 0.504 478 R N 6.303 126.487 120.500 -0.527 0.000 2.216 478 R HA 0.273 4.613 4.340 0.000 0.000 0.332 478 R C -0.533 175.508 176.300 -0.431 0.000 1.056 478 R CA -0.484 55.399 56.100 -0.362 0.000 0.901 478 R CB 0.137 30.300 30.300 -0.227 0.000 1.039 478 R HN 0.541 nan 8.270 nan 0.000 0.456 479 I N 4.086 124.556 120.570 -0.167 0.000 2.365 479 I HA 0.117 4.287 4.170 0.000 0.000 0.291 479 I C 0.635 176.725 176.117 -0.045 0.000 1.004 479 I CA -0.155 61.117 61.300 -0.048 0.000 1.311 479 I CB 1.988 40.005 38.000 0.028 0.000 1.401 479 I HN 0.692 nan 8.210 nan 0.000 0.491 480 T N 3.573 118.115 114.554 -0.019 0.000 3.084 480 T HA 0.126 4.476 4.350 0.000 0.000 0.270 480 T C 0.840 175.541 174.700 0.002 0.000 1.008 480 T CA -0.300 61.793 62.100 -0.013 0.000 0.900 480 T CB 0.416 69.275 68.868 -0.015 0.000 1.084 480 T HN 0.782 nan 8.240 nan 0.000 0.538 481 G N 1.578 110.384 108.800 0.010 0.000 2.340 481 G HA2 0.134 4.095 3.960 0.000 0.000 0.245 481 G HA3 0.134 4.095 3.960 0.000 0.000 0.245 481 G C 0.667 175.574 174.900 0.011 0.000 1.294 481 G CA -0.424 44.684 45.100 0.014 0.000 0.896 481 G HN 0.352 nan 8.290 nan 0.000 0.522 482 K N 0.933 121.341 120.400 0.012 0.000 2.587 482 K HA -0.177 4.143 4.320 0.000 0.000 0.196 482 K C 2.215 178.825 176.600 0.016 0.000 1.046 482 K CA 1.550 57.844 56.287 0.012 0.000 0.930 482 K CB -0.154 32.354 32.500 0.012 0.000 0.771 482 K HN 0.659 nan 8.250 nan 0.000 0.492 483 T N -2.148 112.418 114.554 0.020 0.000 3.129 483 T HA 0.101 4.451 4.350 0.000 0.000 0.251 483 T C 0.823 175.542 174.700 0.030 0.000 1.117 483 T CA -0.246 61.872 62.100 0.030 0.000 1.034 483 T CB -0.486 68.406 68.868 0.040 0.000 0.968 483 T HN 0.053 nan 8.240 nan 0.000 0.526 484 V N -1.103 118.819 119.914 0.013 0.000 3.036 484 V HA 0.596 4.716 4.120 0.000 0.000 0.308 484 V C 0.884 176.983 176.094 0.009 0.000 1.070 484 V CA -0.458 61.843 62.300 0.001 0.000 1.056 484 V CB 1.270 33.081 31.823 -0.019 0.000 1.084 484 V HN 0.188 nan 8.190 nan 0.000 0.471 485 T N 0.411 114.968 114.554 0.006 0.000 2.971 485 T HA 0.190 4.540 4.350 0.000 0.000 0.252 485 T C 0.542 175.243 174.700 0.002 0.000 1.022 485 T CA 0.684 62.790 62.100 0.011 0.000 0.980 485 T CB 0.138 69.020 68.868 0.023 0.000 1.044 485 T HN 0.848 nan 8.240 nan 0.000 0.501 486 T N 2.808 117.356 114.554 -0.009 0.000 2.786 486 T HA 0.433 4.783 4.350 0.000 0.000 0.283 486 T C 0.071 174.768 174.700 -0.005 0.000 0.992 486 T CA -0.504 61.591 62.100 -0.009 0.000 0.954 486 T CB 1.611 70.467 68.868 -0.020 0.000 0.934 486 T HN -0.033 nan 8.240 nan 0.000 0.440 487 T N 3.384 117.943 114.554 0.008 0.000 2.795 487 T HA 0.479 4.829 4.350 0.000 0.000 0.314 487 T C 0.405 175.122 174.700 0.028 0.000 1.069 487 T CA -0.384 61.729 62.100 0.022 0.000 1.071 487 T CB 0.302 69.192 68.868 0.037 0.000 0.988 487 T HN 0.884 nan 8.240 nan 0.000 0.543 488 S N 0.234 115.962 115.700 0.048 0.000 2.565 488 S HA 0.573 5.043 4.470 0.000 0.000 0.274 488 S C -1.610 173.052 174.600 0.103 0.000 1.144 488 S CA -1.301 56.920 58.200 0.036 0.000 0.849 488 S CB 0.861 64.039 63.200 -0.037 0.000 1.103 488 S HN 0.861 nan 8.310 nan 0.000 0.455 489 Y N -0.450 119.841 120.300 -0.016 0.000 2.512 489 Y HA 0.872 5.422 4.550 0.000 0.000 0.348 489 Y C -0.658 175.233 175.900 -0.014 0.000 0.990 489 Y CA -0.957 57.133 58.100 -0.016 0.000 1.033 489 Y CB 1.293 39.746 38.460 -0.011 0.000 1.259 489 Y HN 0.967 nan 8.280 nan 0.000 0.461 490 E N 2.768 123.010 120.200 0.070 0.000 2.277 490 E HA 0.726 5.076 4.350 0.000 0.000 0.266 490 E C -1.658 174.986 176.600 0.074 0.000 0.901 490 E CA -1.279 55.117 56.400 -0.006 0.000 0.782 490 E CB 2.934 32.619 29.700 -0.025 0.000 1.228 490 E HN 0.820 nan 8.360 nan 0.000 0.424 491 K N 0.877 121.300 120.400 0.038 0.000 2.533 491 K HA 0.563 4.883 4.320 0.000 0.000 0.284 491 K C -1.310 175.295 176.600 0.009 0.000 1.025 491 K CA -1.000 55.318 56.287 0.051 0.000 0.900 491 K CB 1.022 33.580 32.500 0.096 0.000 1.519 491 K HN 0.349 nan 8.250 nan 0.000 0.432 492 I N 0.847 121.417 120.570 -0.000 0.000 2.562 492 I HA 0.311 4.482 4.170 0.000 0.000 0.301 492 I C -0.943 175.149 176.117 -0.040 0.000 1.003 492 I CA -0.753 60.533 61.300 -0.023 0.000 1.127 492 I CB 2.187 40.174 38.000 -0.022 0.000 1.304 492 I HN 0.426 nan 8.210 nan 0.000 0.446 493 V N 5.357 125.230 119.914 -0.069 0.000 2.443 493 V HA 0.752 4.872 4.120 0.000 0.000 0.272 493 V C 0.531 176.561 176.094 -0.107 0.000 1.002 493 V CA 0.074 62.317 62.300 -0.094 0.000 0.840 493 V CB -0.025 31.719 31.823 -0.131 0.000 1.042 493 V HN 1.138 nan 8.190 nan 0.000 0.446 494 G N 4.578 113.327 108.800 -0.084 0.000 2.554 494 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 494 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 494 G C 0.453 175.311 174.900 -0.070 0.000 1.172 494 G CA 0.451 45.502 45.100 -0.082 0.000 0.950 494 G HN 0.524 nan 8.290 nan 0.000 0.557 495 N N 1.379 120.034 118.700 -0.075 0.000 2.236 495 N HA 0.178 4.918 4.740 0.000 0.000 0.196 495 N C 0.339 175.813 175.510 -0.060 0.000 1.114 495 N CA 1.042 54.053 53.050 -0.065 0.000 0.859 495 N CB 0.520 38.962 38.487 -0.075 0.000 0.982 495 N HN 0.568 nan 8.380 nan 0.000 0.493 496 T N 1.032 115.542 114.554 -0.074 0.000 2.845 496 T HA 0.194 4.545 4.350 0.000 0.000 0.288 496 T C 0.373 175.044 174.700 -0.049 0.000 0.980 496 T CA -0.344 61.718 62.100 -0.064 0.000 1.071 496 T CB 1.910 70.704 68.868 -0.122 0.000 0.941 496 T HN -0.105 nan 8.240 nan 0.000 0.487 497 K N 3.201 123.595 120.400 -0.011 0.000 2.267 497 K HA 0.449 4.769 4.320 0.000 0.000 0.282 497 K C -1.075 175.534 176.600 0.015 0.000 1.078 497 K CA -0.412 55.875 56.287 -0.001 0.000 0.903 497 K CB 0.157 32.666 32.500 0.014 0.000 1.111 497 K HN 0.357 nan 8.250 nan 0.000 0.475 498 V N 5.492 125.400 119.914 -0.009 0.000 2.547 498 V HA 0.494 4.614 4.120 0.000 0.000 0.299 498 V C -0.847 175.214 176.094 -0.055 0.000 1.040 498 V CA -1.075 61.226 62.300 0.001 0.000 0.913 498 V CB 1.422 33.230 31.823 -0.026 0.000 0.992 498 V HN 0.676 nan 8.190 nan 0.000 0.449 499 L N 4.061 125.239 121.223 -0.076 0.000 2.356 499 L HA 0.656 4.996 4.340 0.000 0.000 0.277 499 L C -0.391 176.323 176.870 -0.260 0.000 0.996 499 L CA 0.024 54.762 54.840 -0.169 0.000 0.822 499 L CB 1.737 43.732 42.059 -0.107 0.000 1.256 499 L HN 0.613 nan 8.230 nan 0.000 0.413 500 E N 5.055 124.920 120.200 -0.558 0.000 2.179 500 E HA 0.496 4.846 4.350 0.000 0.000 0.275 500 E C -1.094 175.271 176.600 -0.392 0.000 0.945 500 E CA -0.571 55.453 56.400 -0.626 0.000 0.792 500 E CB 2.693 31.577 29.700 -1.359 0.000 1.125 500 E HN 0.403 nan 8.360 nan 0.000 0.397 501 I N 3.107 123.579 120.570 -0.164 0.000 2.785 501 I HA 0.283 4.453 4.170 0.000 0.000 0.302 501 I C -2.442 173.670 176.117 -0.007 0.000 1.069 501 I CA -2.594 58.673 61.300 -0.055 0.000 1.045 501 I CB 2.259 40.233 38.000 -0.043 0.000 1.236 501 I HN 0.207 nan 8.210 nan 0.000 0.429 502 P HA 0.217 nan 4.420 nan 0.000 0.287 502 P C -1.009 176.280 177.300 -0.019 0.000 1.281 502 P CA -0.383 62.729 63.100 0.020 0.000 0.781 502 P CB 1.181 32.902 31.700 0.035 0.000 0.903 503 L N 4.242 125.440 121.223 -0.042 0.000 2.283 503 L HA 0.335 4.675 4.340 0.000 0.000 0.281 503 L C 0.265 177.105 176.870 -0.051 0.000 1.033 503 L CA -0.067 54.728 54.840 -0.074 0.000 0.848 503 L CB 0.416 42.398 42.059 -0.128 0.000 1.226 503 L HN 0.330 nan 8.230 nan 0.000 0.429 504 E N 5.821 126.006 120.200 -0.024 0.000 2.166 504 E HA 0.303 4.653 4.350 0.000 0.000 0.275 504 E C -1.770 174.847 176.600 0.028 0.000 0.941 504 E CA -1.679 54.726 56.400 0.009 0.000 0.784 504 E CB 1.437 31.143 29.700 0.009 0.000 1.115 504 E HN 0.363 nan 8.360 nan 0.000 0.399 505 P HA -0.306 nan 4.420 nan 0.000 0.216 505 P C 1.064 178.384 177.300 0.033 0.000 1.154 505 P CA 1.732 64.881 63.100 0.083 0.000 0.865 505 P CB 0.133 31.887 31.700 0.091 0.000 0.789 506 K N -1.246 119.168 120.400 0.022 0.000 2.209 506 K HA -0.077 4.243 4.320 0.000 0.000 0.204 506 K C 1.011 177.612 176.600 0.001 0.000 1.048 506 K CA 1.442 57.734 56.287 0.009 0.000 0.940 506 K CB -0.534 31.971 32.500 0.008 0.000 0.729 506 K HN 0.102 nan 8.250 nan 0.000 0.451 507 N N 1.436 120.134 118.700 -0.003 0.000 2.235 507 N HA 0.025 4.765 4.740 0.000 0.000 0.209 507 N C -0.747 174.746 175.510 -0.029 0.000 1.122 507 N CA 0.079 53.119 53.050 -0.016 0.000 0.845 507 N CB 0.358 38.833 38.487 -0.020 0.000 1.004 507 N HN 0.231 nan 8.380 nan 0.000 0.499 508 N N 1.313 120.001 118.700 -0.019 0.000 2.754 508 N HA -0.179 4.561 4.740 0.000 0.000 0.248 508 N C -0.247 175.225 175.510 -0.064 0.000 1.093 508 N CA 0.458 53.487 53.050 -0.034 0.000 0.699 508 N CB -1.191 37.263 38.487 -0.056 0.000 1.016 508 N HN 0.182 nan 8.380 nan 0.000 0.552 509 M N -3.241 116.336 119.600 -0.039 0.000 2.612 509 M HA -0.245 4.235 4.480 0.000 0.000 0.194 509 M C 0.406 176.633 176.300 -0.121 0.000 0.530 509 M CA 1.205 56.457 55.300 -0.080 0.000 0.548 509 M CB -2.221 30.330 32.600 -0.082 0.000 2.013 509 M HN 0.506 nan 8.290 nan 0.000 0.711 510 R N 0.234 120.673 120.500 -0.102 0.000 2.460 510 R HA 0.780 5.120 4.340 0.000 0.000 0.303 510 R C -0.514 175.733 176.300 -0.089 0.000 0.968 510 R CA 0.322 56.358 56.100 -0.107 0.000 0.889 510 R CB 1.407 31.654 30.300 -0.088 0.000 1.123 510 R HN 0.315 nan 8.270 nan 0.000 0.455 511 A N 2.417 125.172 122.820 -0.108 0.000 2.435 511 A HA 0.540 4.860 4.320 0.000 0.000 0.304 511 A C -1.088 176.442 177.584 -0.091 0.000 1.064 511 A CA -0.643 51.337 52.037 -0.095 0.000 0.727 511 A CB 2.139 21.073 19.000 -0.111 0.000 1.284 511 A HN 0.640 nan 8.150 nan 0.000 0.415 512 T N 2.980 117.504 114.554 -0.051 0.000 2.758 512 T HA 0.417 4.767 4.350 0.000 0.000 0.285 512 T C -0.129 174.560 174.700 -0.017 0.000 0.981 512 T CA -0.186 61.903 62.100 -0.018 0.000 0.965 512 T CB 0.341 69.222 68.868 0.021 0.000 0.927 512 T HN 0.398 nan 8.240 nan 0.000 0.448 513 I N 5.085 125.651 120.570 -0.007 0.000 2.224 513 I HA 0.221 4.391 4.170 0.000 0.000 0.293 513 I C 0.588 176.670 176.117 -0.057 0.000 1.155 513 I CA -0.559 60.740 61.300 -0.000 0.000 1.297 513 I CB -0.310 37.736 38.000 0.076 0.000 1.487 513 I HN 0.673 nan 8.210 nan 0.000 0.564 514 D N 2.424 122.728 120.400 -0.159 0.000 2.501 514 D HA 0.016 4.656 4.640 0.000 0.000 0.224 514 D C 1.100 177.223 176.300 -0.296 0.000 1.202 514 D CA -0.163 53.545 54.000 -0.487 0.000 0.829 514 D CB -0.340 40.198 40.800 -0.437 0.000 1.023 514 D HN 0.493 nan 8.370 nan 0.000 0.499 515 C N -1.504 117.706 119.300 -0.150 0.000 3.336 515 C HA 0.832 5.292 4.460 0.000 0.000 0.291 515 C C 0.809 175.762 174.990 -0.062 0.000 1.363 515 C CA -0.361 58.604 59.018 -0.090 0.000 1.737 515 C CB -0.698 27.003 27.740 -0.065 0.000 2.274 515 C HN 0.313 nan 8.230 nan 0.000 0.663 516 A N 1.155 123.939 122.820 -0.060 0.000 2.258 516 A HA 0.756 5.076 4.320 0.000 0.000 0.316 516 A C 0.379 177.964 177.584 0.002 0.000 1.279 516 A CA 0.504 52.525 52.037 -0.027 0.000 0.876 516 A CB 0.122 19.101 19.000 -0.036 0.000 1.170 516 A HN 0.826 nan 8.150 nan 0.000 0.520 517 G N 0.831 109.701 108.800 0.118 0.000 2.597 517 G HA2 0.638 4.598 3.960 0.000 0.000 0.317 517 G HA3 0.638 4.598 3.960 0.000 0.000 0.317 517 G C -0.657 174.346 174.900 0.172 0.000 1.230 517 G CA -0.724 44.496 45.100 0.201 0.000 0.996 517 G HN 0.671 nan 8.290 nan 0.000 0.490 518 I N 0.841 121.511 120.570 0.166 0.000 2.410 518 I HA 0.251 4.421 4.170 0.000 0.000 0.286 518 I C -0.894 175.130 176.117 -0.154 0.000 1.009 518 I CA -0.642 60.686 61.300 0.047 0.000 1.111 518 I CB 1.737 39.734 38.000 -0.004 0.000 1.262 518 I HN 0.195 nan 8.210 nan 0.000 0.443 519 L N 7.093 128.180 121.223 -0.228 0.000 2.312 519 L HA 0.448 4.788 4.340 0.000 0.000 0.281 519 L C -0.197 176.456 176.870 -0.363 0.000 1.070 519 L CA -0.097 54.424 54.840 -0.533 0.000 0.805 519 L CB 0.990 42.903 42.059 -0.243 0.000 1.174 519 L HN 0.464 nan 8.230 nan 0.000 0.434 520 K N 5.093 125.140 120.400 -0.588 0.000 2.235 520 K HA 0.549 4.869 4.320 0.000 0.000 0.266 520 K C -1.256 174.990 176.600 -0.591 0.000 0.980 520 K CA -0.304 55.523 56.287 -0.766 0.000 0.849 520 K CB 0.643 32.479 32.500 -1.107 0.000 1.098 520 K HN 0.712 nan 8.250 nan 0.000 0.445 521 L N 4.208 125.190 121.223 -0.403 0.000 2.439 521 L HA 0.473 4.813 4.340 0.000 0.000 0.259 521 L C 0.533 177.396 176.870 -0.013 0.000 1.129 521 L CA -1.005 53.745 54.840 -0.150 0.000 0.803 521 L CB 0.980 42.976 42.059 -0.105 0.000 1.161 521 L HN 0.580 nan 8.230 nan 0.000 0.462 522 R N 1.693 122.248 120.500 0.093 0.000 2.234 522 R HA 0.154 4.494 4.340 0.000 0.000 0.324 522 R C 0.554 176.960 176.300 0.176 0.000 1.054 522 R CA -0.238 55.954 56.100 0.152 0.000 0.912 522 R CB 0.228 30.602 30.300 0.124 0.000 1.030 522 R HN 0.648 nan 8.270 nan 0.000 0.455 523 N N 2.327 121.141 118.700 0.189 0.000 2.049 523 N HA -0.334 4.406 4.740 0.000 0.000 0.198 523 N C 1.776 177.419 175.510 0.222 0.000 1.030 523 N CA 1.768 54.969 53.050 0.251 0.000 0.870 523 N CB -0.184 38.293 38.487 -0.017 0.000 1.045 523 N HN 0.672 nan 8.380 nan 0.000 0.434 524 A N 1.502 124.390 122.820 0.114 0.000 1.917 524 A HA -0.242 4.078 4.320 0.000 0.000 0.219 524 A C 1.718 179.348 177.584 0.078 0.000 1.182 524 A CA 1.992 54.077 52.037 0.081 0.000 0.633 524 A CB -0.445 18.583 19.000 0.047 0.000 0.819 524 A HN 0.225 nan 8.150 nan 0.000 0.448 525 D N -0.112 120.333 120.400 0.075 0.000 2.097 525 D HA -0.098 4.542 4.640 0.000 0.000 0.197 525 D C 1.920 178.238 176.300 0.031 0.000 0.984 525 D CA 0.950 54.977 54.000 0.044 0.000 0.826 525 D CB -0.319 40.502 40.800 0.034 0.000 0.973 525 D HN 0.341 nan 8.370 nan 0.000 0.460 526 I N 1.453 122.049 120.570 0.044 0.000 2.252 526 I HA -0.174 3.996 4.170 0.000 0.000 0.245 526 I C 2.002 178.113 176.117 -0.010 0.000 1.102 526 I CA 1.147 62.415 61.300 -0.053 0.000 1.385 526 I CB -0.923 36.918 38.000 -0.266 0.000 1.064 526 I HN 0.102 nan 8.210 nan 0.000 0.414 527 E N 0.245 120.517 120.200 0.120 0.000 2.347 527 E HA -0.164 4.186 4.350 0.000 0.000 0.196 527 E C 1.982 178.613 176.600 0.052 0.000 1.008 527 E CA 0.494 56.962 56.400 0.113 0.000 0.852 527 E CB -0.030 29.768 29.700 0.162 0.000 0.783 527 E HN 0.242 nan 8.360 nan 0.000 0.505 528 L N 0.794 122.039 121.223 0.037 0.000 2.291 528 L HA -0.045 4.295 4.340 0.000 0.000 0.214 528 L C 1.293 178.166 176.870 0.005 0.000 1.120 528 L CA 0.854 55.706 54.840 0.020 0.000 0.799 528 L CB -0.451 41.618 42.059 0.017 0.000 0.925 528 L HN -0.040 nan 8.230 nan 0.000 0.446 529 R N 1.959 122.454 120.500 -0.007 0.000 2.473 529 R HA -0.042 4.298 4.340 0.000 0.000 0.315 529 R C -0.096 176.193 176.300 -0.019 0.000 0.972 529 R CA 0.054 56.139 56.100 -0.024 0.000 1.047 529 R CB 0.142 30.410 30.300 -0.053 0.000 0.932 529 R HN 0.163 nan 8.270 nan 0.000 0.411 530 K N 3.226 123.617 120.400 -0.016 0.000 2.484 530 K HA -0.005 4.315 4.320 0.000 0.000 0.280 530 K C 1.038 177.628 176.600 -0.018 0.000 1.013 530 K CA 0.759 57.039 56.287 -0.013 0.000 1.029 530 K CB 0.512 33.005 32.500 -0.012 0.000 0.902 530 K HN 0.959 nan 8.250 nan 0.000 0.481 531 G N 2.027 110.820 108.800 -0.012 0.000 2.317 531 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 531 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 531 G C 0.074 174.965 174.900 -0.015 0.000 1.042 531 G CA 0.148 45.239 45.100 -0.014 0.000 0.623 531 G HN 0.597 nan 8.290 nan 0.000 0.509 532 E N 1.698 121.885 120.200 -0.023 0.000 2.344 532 E HA 0.533 4.883 4.350 0.000 0.000 0.270 532 E C 1.239 177.843 176.600 0.006 0.000 1.021 532 E CA 0.885 57.270 56.400 -0.026 0.000 0.887 532 E CB 0.794 30.457 29.700 -0.062 0.000 0.997 532 E HN 0.622 nan 8.360 nan 0.000 0.429 533 T N 0.221 114.785 114.554 0.017 0.000 3.231 533 T HA 0.255 4.605 4.350 0.000 0.000 0.292 533 T C -0.169 174.569 174.700 0.062 0.000 1.001 533 T CA -0.653 61.470 62.100 0.037 0.000 0.920 533 T CB 0.063 68.945 68.868 0.023 0.000 1.140 533 T HN 0.241 nan 8.240 nan 0.000 0.525 534 D N 1.490 121.947 120.400 0.094 0.000 2.264 534 D HA 0.437 5.077 4.640 0.000 0.000 0.249 534 D C -0.098 176.362 176.300 0.268 0.000 1.070 534 D CA -0.307 53.786 54.000 0.155 0.000 0.912 534 D CB 1.653 42.556 40.800 0.171 0.000 1.193 534 D HN 0.372 nan 8.370 nan 0.000 0.427 535 I N 0.989 121.650 120.570 0.153 0.000 2.392 535 I HA 0.210 4.380 4.170 0.000 0.000 0.295 535 I C 1.591 177.503 176.117 -0.341 0.000 0.985 535 I CA -0.483 60.828 61.300 0.017 0.000 1.221 535 I CB 2.021 40.006 38.000 -0.024 0.000 1.366 535 I HN 0.433 nan 8.210 nan 0.000 0.467 536 G N 5.054 113.376 108.800 -0.797 0.000 2.425 536 G HA2 -0.098 3.862 3.960 0.000 0.000 0.213 536 G HA3 -0.098 3.862 3.960 0.000 0.000 0.213 536 G C 0.925 175.465 174.900 -0.600 0.000 1.201 536 G CA -0.153 44.021 45.100 -1.543 0.000 0.799 536 G HN 0.595 nan 8.290 nan 0.000 0.534 537 R N 1.061 121.363 120.500 -0.330 0.000 2.526 537 R HA -0.040 4.300 4.340 0.000 0.000 0.319 537 R C 0.248 176.480 176.300 -0.114 0.000 0.888 537 R CA 0.975 56.977 56.100 -0.165 0.000 1.127 537 R CB -0.197 30.042 30.300 -0.102 0.000 0.888 537 R HN 0.415 nan 8.270 nan 0.000 0.410 538 K N 1.323 121.681 120.400 -0.070 0.000 3.446 538 K HA -0.287 4.033 4.320 0.000 0.000 0.312 538 K C -0.272 176.325 176.600 -0.005 0.000 1.329 538 K CA 1.507 57.778 56.287 -0.027 0.000 0.935 538 K CB -1.254 31.232 32.500 -0.023 0.000 1.281 538 K HN 0.790 nan 8.250 nan 0.000 0.457 539 N N 1.239 119.931 118.700 -0.013 0.000 3.271 539 N HA 0.055 4.795 4.740 0.000 0.000 0.303 539 N C 0.373 176.022 175.510 0.232 0.000 1.415 539 N CA 0.303 53.406 53.050 0.088 0.000 1.159 539 N CB 0.449 38.950 38.487 0.025 0.000 1.432 539 N HN 0.269 nan 8.380 nan 0.000 0.521 540 T N -1.881 112.760 114.554 0.144 0.000 3.186 540 T HA 0.297 4.647 4.350 0.000 0.000 0.257 540 T C 0.551 175.222 174.700 -0.049 0.000 1.029 540 T CA -0.368 61.815 62.100 0.139 0.000 0.916 540 T CB 0.055 68.986 68.868 0.105 0.000 1.041 540 T HN 0.190 nan 8.240 nan 0.000 0.562 541 R N 1.016 121.506 120.500 -0.016 0.000 2.474 541 R HA 0.739 5.079 4.340 0.000 0.000 0.295 541 R C -0.265 175.948 176.300 -0.144 0.000 0.980 541 R CA -0.703 55.338 56.100 -0.098 0.000 0.934 541 R CB 2.035 32.320 30.300 -0.025 0.000 1.101 541 R HN 0.310 nan 8.270 nan 0.000 0.469 542 V N -1.010 118.756 119.914 -0.247 0.000 3.103 542 V HA 0.707 4.827 4.120 0.000 0.000 0.311 542 V C -0.900 175.081 176.094 -0.187 0.000 1.322 542 V CA -1.127 61.026 62.300 -0.244 0.000 1.063 542 V CB 2.454 33.965 31.823 -0.521 0.000 1.090 542 V HN 0.709 nan 8.190 nan 0.000 0.462 543 R N 0.089 120.475 120.500 -0.190 0.000 2.771 543 R HA 0.675 5.016 4.340 0.000 0.000 0.274 543 R C -1.574 174.530 176.300 -0.326 0.000 0.987 543 R CA -0.822 55.152 56.100 -0.210 0.000 0.908 543 R CB 2.371 32.573 30.300 -0.163 0.000 1.213 543 R HN 0.756 nan 8.270 nan 0.000 0.468 544 L N 2.815 123.810 121.223 -0.380 0.000 2.261 544 L HA 0.355 4.695 4.340 0.000 0.000 0.289 544 L C -0.625 175.707 176.870 -0.896 0.000 1.059 544 L CA -0.685 53.786 54.840 -0.616 0.000 0.816 544 L CB 1.401 43.142 42.059 -0.529 0.000 1.191 544 L HN 0.264 nan 8.230 nan 0.000 0.431 545 V N 4.353 123.627 119.914 -1.067 0.000 2.394 545 V HA 0.408 4.528 4.120 0.000 0.000 0.282 545 V C -0.318 175.177 176.094 -0.999 0.000 1.031 545 V CA -0.419 61.254 62.300 -1.045 0.000 0.881 545 V CB 1.208 32.137 31.823 -1.489 0.000 0.982 545 V HN 0.341 nan 8.190 nan 0.000 0.451 546 F N 4.307 124.121 119.950 -0.227 0.000 2.495 546 F HA 0.868 5.395 4.527 0.000 0.000 0.327 546 F C 0.293 176.050 175.800 -0.072 0.000 1.103 546 F CA -0.814 57.108 58.000 -0.129 0.000 0.949 546 F CB 1.899 40.837 39.000 -0.103 0.000 1.142 546 F HN 0.562 nan 8.300 nan 0.000 0.457 547 R N 0.827 121.400 120.500 0.121 0.000 2.680 547 R HA 0.914 5.254 4.340 0.000 0.000 0.269 547 R C -2.500 173.727 176.300 -0.121 0.000 1.026 547 R CA -0.984 55.122 56.100 0.009 0.000 0.889 547 R CB 2.174 32.482 30.300 0.015 0.000 1.241 547 R HN 0.583 nan 8.270 nan 0.000 0.463 548 V N 1.338 121.129 119.914 -0.205 0.000 3.007 548 V HA 0.523 4.643 4.120 0.000 0.000 0.311 548 V C -1.544 174.359 176.094 -0.318 0.000 1.120 548 V CA -0.681 61.458 62.300 -0.268 0.000 0.980 548 V CB 2.437 34.153 31.823 -0.179 0.000 1.033 548 V HN 0.910 nan 8.190 nan 0.000 0.429 549 H N 5.989 125.040 119.070 -0.032 0.000 2.551 549 H HA 0.508 5.064 4.556 0.000 0.000 0.321 549 H C -0.499 174.788 175.328 -0.069 0.000 1.028 549 H CA -0.380 55.656 56.048 -0.020 0.000 1.215 549 H CB 1.440 31.205 29.762 0.005 0.000 1.414 549 H HN 0.538 nan 8.280 nan 0.000 0.480 550 I N 6.394 126.987 120.570 0.038 0.000 2.291 550 I HA 0.147 4.317 4.170 0.000 0.000 0.290 550 I C -2.111 174.044 176.117 0.065 0.000 1.050 550 I CA -1.807 59.457 61.300 -0.060 0.000 1.245 550 I CB 1.371 39.212 38.000 -0.264 0.000 1.405 550 I HN 0.211 nan 8.210 nan 0.000 0.478 551 P HA 0.183 nan 4.420 nan 0.000 0.286 551 P C -0.732 176.648 177.300 0.134 0.000 1.321 551 P CA -0.246 62.912 63.100 0.098 0.000 0.790 551 P CB 0.641 32.386 31.700 0.076 0.000 0.897 552 E N 1.519 121.806 120.200 0.146 0.000 2.200 552 E HA 0.093 4.443 4.350 0.000 0.000 0.283 552 E C 1.156 177.819 176.600 0.104 0.000 1.015 552 E CA -0.320 56.175 56.400 0.158 0.000 0.819 552 E CB 0.726 30.532 29.700 0.177 0.000 1.081 552 E HN 0.401 nan 8.360 nan 0.000 0.397 553 S N 1.189 116.944 115.700 0.091 0.000 2.559 553 S HA -0.186 4.284 4.470 0.000 0.000 0.250 553 S C 1.411 176.042 174.600 0.051 0.000 0.977 553 S CA 1.047 59.284 58.200 0.062 0.000 0.958 553 S CB -0.361 62.870 63.200 0.050 0.000 0.751 553 S HN 0.441 nan 8.310 nan 0.000 0.534 554 S N -0.197 115.538 115.700 0.059 0.000 2.679 554 S HA 0.575 5.045 4.470 0.000 0.000 0.233 554 S C 1.487 176.114 174.600 0.045 0.000 0.951 554 S CA 0.075 58.303 58.200 0.047 0.000 0.973 554 S CB -0.451 62.777 63.200 0.047 0.000 0.778 554 S HN 1.122 nan 8.310 nan 0.000 0.477 555 G N 2.203 111.031 108.800 0.046 0.000 2.812 555 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 555 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 555 G C 0.240 175.168 174.900 0.046 0.000 1.275 555 G CA -0.016 45.108 45.100 0.040 0.000 0.769 555 G HN 0.849 nan 8.290 nan 0.000 0.527 556 R N 0.940 121.474 120.500 0.056 0.000 2.637 556 R HA 0.729 5.069 4.340 0.000 0.000 0.269 556 R C -0.311 176.040 176.300 0.085 0.000 1.089 556 R CA -0.538 55.601 56.100 0.065 0.000 1.177 556 R CB 0.210 30.550 30.300 0.067 0.000 1.091 556 R HN 0.374 nan 8.270 nan 0.000 0.540 557 I N 0.526 121.147 120.570 0.085 0.000 2.406 557 I HA 0.251 4.421 4.170 0.000 0.000 0.290 557 I C -0.742 175.462 176.117 0.145 0.000 0.999 557 I CA -0.999 60.364 61.300 0.104 0.000 1.124 557 I CB 2.159 40.194 38.000 0.058 0.000 1.289 557 I HN 0.336 nan 8.210 nan 0.000 0.441 558 V N 4.869 124.896 119.914 0.188 0.000 2.389 558 V HA 0.282 4.402 4.120 0.000 0.000 0.264 558 V C 0.203 176.420 176.094 0.206 0.000 1.049 558 V CA -0.297 62.139 62.300 0.226 0.000 0.932 558 V CB 0.497 32.546 31.823 0.376 0.000 1.011 558 V HN 0.780 nan 8.190 nan 0.000 0.475 559 S N 7.111 122.951 115.700 0.232 0.000 2.410 559 S HA 0.629 5.099 4.470 0.000 0.000 0.304 559 S C -0.238 174.469 174.600 0.179 0.000 1.095 559 S CA -0.446 57.924 58.200 0.283 0.000 1.089 559 S CB 0.428 63.863 63.200 0.392 0.000 0.968 559 S HN 0.500 nan 8.310 nan 0.000 0.480 560 L N 2.971 124.253 121.223 0.098 0.000 2.322 560 L HA 0.665 5.005 4.340 0.000 0.000 0.269 560 L C -0.094 176.810 176.870 0.057 0.000 1.012 560 L CA -0.676 54.212 54.840 0.081 0.000 0.815 560 L CB 1.677 43.777 42.059 0.068 0.000 1.295 560 L HN 0.551 nan 8.230 nan 0.000 0.438 561 Q N 1.004 120.852 119.800 0.079 0.000 2.295 561 Q HA 0.653 4.993 4.340 0.000 0.000 0.268 561 Q C -1.431 174.620 176.000 0.085 0.000 1.010 561 Q CA -0.427 55.428 55.803 0.088 0.000 0.856 561 Q CB 2.562 31.370 28.738 0.116 0.000 1.349 561 Q HN 0.825 nan 8.270 nan 0.000 0.412 562 T N 0.970 115.586 114.554 0.103 0.000 2.937 562 T HA 0.778 5.128 4.350 0.000 0.000 0.297 562 T C -0.868 173.899 174.700 0.112 0.000 0.991 562 T CA -0.210 61.956 62.100 0.110 0.000 0.990 562 T CB 1.246 70.189 68.868 0.125 0.000 0.991 562 T HN 0.664 nan 8.240 nan 0.000 0.440 563 A N 2.689 125.531 122.820 0.036 0.000 2.301 563 A HA 0.816 5.136 4.320 0.000 0.000 0.312 563 A C 0.945 178.534 177.584 0.008 0.000 1.182 563 A CA -0.013 51.999 52.037 -0.042 0.000 0.826 563 A CB 0.233 19.193 19.000 -0.067 0.000 1.134 563 A HN 1.530 nan 8.150 nan 0.000 0.501 564 S N 2.497 118.181 115.700 -0.025 0.000 2.641 564 S HA 0.221 4.691 4.470 0.000 0.000 0.261 564 S C 0.147 174.737 174.600 -0.016 0.000 1.257 564 S CA -0.511 57.705 58.200 0.026 0.000 0.983 564 S CB 0.002 63.217 63.200 0.025 0.000 0.990 564 S HN 0.755 nan 8.310 nan 0.000 0.572 565 N N 2.109 120.807 118.700 -0.003 0.000 2.467 565 N HA 0.283 5.023 4.740 0.000 0.000 0.262 565 N C -2.505 172.983 175.510 -0.036 0.000 1.234 565 N CA -1.367 51.675 53.050 -0.013 0.000 0.952 565 N CB 0.233 38.720 38.487 0.000 0.000 1.158 565 N HN 0.567 nan 8.380 nan 0.000 0.463 566 P HA 0.044 nan 4.420 nan 0.000 0.267 566 P C -0.844 176.422 177.300 -0.057 0.000 1.200 566 P CA 0.632 63.701 63.100 -0.052 0.000 0.772 566 P CB 0.759 32.440 31.700 -0.031 0.000 0.855 567 I N 1.127 121.639 120.570 -0.097 0.000 2.545 567 I HA 0.258 4.428 4.170 0.000 0.000 0.292 567 I C 0.372 176.405 176.117 -0.139 0.000 1.040 567 I CA -1.012 60.228 61.300 -0.101 0.000 1.068 567 I CB 2.065 39.981 38.000 -0.139 0.000 1.251 567 I HN 0.237 nan 8.210 nan 0.000 0.424 568 E N 4.268 124.399 120.200 -0.115 0.000 2.152 568 E HA 0.223 4.573 4.350 0.000 0.000 0.285 568 E C -0.266 176.171 176.600 -0.273 0.000 1.043 568 E CA -0.193 56.118 56.400 -0.148 0.000 0.839 568 E CB 0.990 30.655 29.700 -0.058 0.000 1.069 568 E HN 0.671 nan 8.360 nan 0.000 0.399 569 C N 3.020 122.171 119.300 -0.249 0.000 2.735 569 C HA 0.168 4.628 4.460 0.000 0.000 0.271 569 C C 0.785 175.709 174.990 -0.111 0.000 1.281 569 C CA 0.385 59.271 59.018 -0.219 0.000 1.719 569 C CB -1.036 26.496 27.740 -0.346 0.000 2.024 569 C HN 0.753 nan 8.230 nan 0.000 0.566 570 S N 1.091 116.756 115.700 -0.059 0.000 2.528 570 S HA 0.094 4.564 4.470 0.000 0.000 0.277 570 S C 0.892 175.506 174.600 0.023 0.000 1.297 570 S CA -0.173 58.041 58.200 0.023 0.000 1.052 570 S CB 0.623 63.854 63.200 0.052 0.000 0.917 570 S HN 0.623 nan 8.310 nan 0.000 0.492 571 Q N 2.832 122.677 119.800 0.076 0.000 2.217 571 Q HA -0.279 4.061 4.340 0.000 0.000 0.209 571 Q C 2.036 178.159 176.000 0.205 0.000 0.988 571 Q CA 1.276 57.168 55.803 0.147 0.000 0.878 571 Q CB -0.161 28.650 28.738 0.122 0.000 0.909 571 Q HN 0.764 nan 8.270 nan 0.000 0.424 572 R N 0.490 121.071 120.500 0.135 0.000 2.261 572 R HA -0.181 4.159 4.340 0.000 0.000 0.241 572 R C 1.139 177.538 176.300 0.165 0.000 1.113 572 R CA 2.038 58.213 56.100 0.125 0.000 0.908 572 R CB -1.283 29.067 30.300 0.083 0.000 0.938 572 R HN 0.242 nan 8.270 nan 0.000 0.427 573 S N -0.221 115.609 115.700 0.217 0.000 3.613 573 S HA 0.227 4.697 4.470 0.000 0.000 0.220 573 S C 0.573 175.200 174.600 0.044 0.000 1.261 573 S CA 0.431 58.741 58.200 0.183 0.000 1.143 573 S CB 0.003 63.367 63.200 0.274 0.000 1.315 573 S HN 0.567 nan 8.310 nan 0.000 0.450 574 A N -0.117 122.735 122.820 0.054 0.000 2.025 574 A HA 0.076 4.396 4.320 0.000 0.000 0.162 574 A C 1.299 178.891 177.584 0.013 0.000 1.995 574 A CA -0.194 51.818 52.037 -0.042 0.000 1.547 574 A CB -0.461 18.503 19.000 -0.059 0.000 1.629 574 A HN 0.564 nan 8.150 nan 0.000 0.309 575 H N 0.764 119.836 119.070 0.005 0.000 2.495 575 H HA 0.163 4.719 4.556 0.000 0.000 0.287 575 H C -0.513 174.806 175.328 -0.014 0.000 1.033 575 H CA 1.689 57.735 56.048 -0.004 0.000 1.307 575 H CB 0.376 30.144 29.762 0.011 0.000 1.401 575 H HN 0.572 nan 8.280 nan 0.000 0.555 576 E N 0.350 120.572 120.200 0.037 0.000 2.302 576 E HA 0.198 4.548 4.350 0.000 0.000 0.263 576 E C -0.046 176.565 176.600 0.019 0.000 0.897 576 E CA -0.212 56.196 56.400 0.012 0.000 0.809 576 E CB 2.295 32.047 29.700 0.086 0.000 1.270 576 E HN 0.168 nan 8.360 nan 0.000 0.410 577 L N 2.251 123.470 121.223 -0.006 0.000 2.370 577 L HA 0.292 4.632 4.340 0.000 0.000 0.191 577 L C -1.761 175.155 176.870 0.076 0.000 1.203 577 L CA -0.493 54.355 54.840 0.014 0.000 0.825 577 L CB -0.667 41.377 42.059 -0.024 0.000 1.048 577 L HN 0.245 nan 8.230 nan 0.000 0.487 578 P HA 0.216 nan 4.420 nan 0.000 0.282 578 P C -1.134 176.292 177.300 0.211 0.000 1.249 578 P CA 0.048 63.259 63.100 0.185 0.000 0.806 578 P CB 0.956 32.637 31.700 -0.033 0.000 0.984 579 M N 0.382 120.238 119.600 0.426 0.000 2.215 579 M HA 0.357 4.837 4.480 0.000 0.000 0.251 579 M C -1.750 174.728 176.300 0.298 0.000 0.987 579 M CA -0.880 54.567 55.300 0.245 0.000 1.025 579 M CB 1.135 33.807 32.600 0.121 0.000 2.064 579 M HN -0.202 nan 8.290 nan 0.000 0.473 580 V N 4.533 124.617 119.914 0.283 0.000 2.381 580 V HA 0.059 4.180 4.120 0.000 0.000 0.257 580 V C 1.330 177.499 176.094 0.125 0.000 1.057 580 V CA 0.258 62.722 62.300 0.275 0.000 1.013 580 V CB -0.144 31.830 31.823 0.252 0.000 1.069 580 V HN 1.006 nan 8.190 nan 0.000 0.484 581 E N 4.394 124.644 120.200 0.084 0.000 2.489 581 E HA 0.124 4.474 4.350 0.000 0.000 0.193 581 E C 0.283 176.918 176.600 0.058 0.000 1.057 581 E CA -0.125 56.303 56.400 0.046 0.000 0.866 581 E CB 0.457 30.163 29.700 0.010 0.000 0.916 581 E HN 0.666 nan 8.360 nan 0.000 0.500 582 R N 0.846 121.401 120.500 0.093 0.000 2.808 582 R HA 0.120 4.460 4.340 0.000 0.000 0.254 582 R C -1.024 175.370 176.300 0.157 0.000 1.145 582 R CA -0.294 55.869 56.100 0.105 0.000 1.066 582 R CB 1.406 31.754 30.300 0.080 0.000 1.268 582 R HN 0.117 nan 8.270 nan 0.000 0.447 583 Q N 1.068 120.975 119.800 0.178 0.000 2.239 583 Q HA 0.352 4.692 4.340 0.000 0.000 0.193 583 Q C -0.303 175.798 176.000 0.168 0.000 1.004 583 Q CA -0.785 55.154 55.803 0.226 0.000 1.040 583 Q CB 1.170 30.098 28.738 0.317 0.000 1.149 583 Q HN 0.506 nan 8.270 nan 0.000 0.535 584 D N -1.007 119.492 120.400 0.163 0.000 2.473 584 D HA 0.094 4.734 4.640 0.000 0.000 0.242 584 D C -0.607 175.760 176.300 0.113 0.000 1.106 584 D CA 0.601 54.673 54.000 0.121 0.000 0.854 584 D CB 0.977 41.844 40.800 0.112 0.000 1.192 584 D HN 0.493 nan 8.370 nan 0.000 0.503 585 T N 0.458 115.106 114.554 0.156 0.000 2.933 585 T HA 0.364 4.714 4.350 0.000 0.000 0.305 585 T C -0.690 174.150 174.700 0.233 0.000 1.092 585 T CA -0.634 61.559 62.100 0.155 0.000 1.008 585 T CB 2.069 71.043 68.868 0.177 0.000 1.102 585 T HN -0.059 nan 8.240 nan 0.000 0.469 586 D N -0.500 119.940 120.400 0.067 0.000 2.500 586 D HA 0.223 4.863 4.640 0.000 0.000 0.217 586 D C 0.592 176.539 176.300 -0.588 0.000 1.159 586 D CA -0.292 53.707 54.000 -0.002 0.000 0.828 586 D CB 0.314 41.147 40.800 0.054 0.000 1.039 586 D HN 0.519 nan 8.370 nan 0.000 0.512 587 S N -1.184 114.116 115.700 -0.666 0.000 2.656 587 S HA 0.766 5.236 4.470 0.000 0.000 0.273 587 S C -0.894 173.338 174.600 -0.614 0.000 1.168 587 S CA -0.543 57.064 58.200 -0.989 0.000 0.817 587 S CB 2.138 64.869 63.200 -0.781 0.000 1.146 587 S HN 0.716 nan 8.310 nan 0.000 0.475 588 C N 0.619 119.589 119.300 -0.550 0.000 2.849 588 C HA 0.373 4.833 4.460 0.000 0.000 0.321 588 C C -1.600 173.381 174.990 -0.016 0.000 1.245 588 C CA -0.858 58.071 59.018 -0.149 0.000 1.176 588 C CB -0.812 26.997 27.740 0.117 0.000 1.317 588 C HN 1.171 nan 8.230 nan 0.000 0.479 589 L N 3.011 124.307 121.223 0.123 0.000 2.464 589 L HA 0.282 4.622 4.340 0.000 0.000 0.264 589 L C 1.974 179.030 176.870 0.310 0.000 1.199 589 L CA 0.292 55.256 54.840 0.206 0.000 0.818 589 L CB 0.567 42.763 42.059 0.228 0.000 1.102 589 L HN 0.855 nan 8.230 nan 0.000 0.473 590 V N -1.545 118.451 119.914 0.137 0.000 2.660 590 V HA -0.336 3.784 4.120 0.000 0.000 0.257 590 V C 1.787 177.805 176.094 -0.126 0.000 1.088 590 V CA 1.625 63.888 62.300 -0.063 0.000 1.106 590 V CB -1.487 30.178 31.823 -0.263 0.000 0.686 590 V HN 0.725 nan 8.190 nan 0.000 0.481 591 Y N 2.102 122.444 120.300 0.070 0.000 2.314 591 Y HA 0.361 4.911 4.550 0.000 0.000 0.293 591 Y C 2.179 178.118 175.900 0.064 0.000 1.129 591 Y CA 1.133 59.253 58.100 0.034 0.000 1.201 591 Y CB -0.652 37.821 38.460 0.020 0.000 0.999 591 Y HN 0.593 nan 8.280 nan 0.000 0.541 592 G N -0.428 108.542 108.800 0.282 0.000 2.552 592 G HA2 -0.082 3.878 3.960 0.000 0.000 0.265 592 G HA3 -0.082 3.878 3.960 0.000 0.000 0.265 592 G C 1.000 175.977 174.900 0.128 0.000 1.234 592 G CA 0.143 45.372 45.100 0.215 0.000 0.944 592 G HN 1.205 nan 8.290 nan 0.000 0.568 593 G N -1.408 107.427 108.800 0.058 0.000 2.205 593 G HA2 -0.190 3.770 3.960 0.000 0.000 0.261 593 G HA3 -0.190 3.770 3.960 0.000 0.000 0.261 593 G C 0.520 175.428 174.900 0.014 0.000 0.980 593 G CA 1.724 46.841 45.100 0.028 0.000 0.632 593 G HN 1.444 nan 8.290 nan 0.000 0.533 594 Q N 0.459 120.275 119.800 0.027 0.000 2.299 594 Q HA 0.515 4.855 4.340 0.000 0.000 0.246 594 Q C 0.358 176.355 176.000 -0.006 0.000 0.935 594 Q CA -0.438 55.376 55.803 0.018 0.000 0.887 594 Q CB 0.508 29.275 28.738 0.049 0.000 1.223 594 Q HN 0.486 nan 8.270 nan 0.000 0.439 595 Q N 3.746 123.537 119.800 -0.016 0.000 2.256 595 Q HA 0.336 4.676 4.340 0.000 0.000 0.254 595 Q C -1.333 174.663 176.000 -0.007 0.000 0.916 595 Q CA -0.289 55.498 55.803 -0.028 0.000 0.932 595 Q CB 1.035 29.732 28.738 -0.068 0.000 1.207 595 Q HN 0.717 nan 8.270 nan 0.000 0.426 596 M N 5.628 125.232 119.600 0.007 0.000 2.243 596 M HA 0.441 4.921 4.480 0.000 0.000 0.324 596 M C -1.605 174.756 176.300 0.103 0.000 1.031 596 M CA -0.579 54.744 55.300 0.038 0.000 0.949 596 M CB 1.063 33.650 32.600 -0.022 0.000 1.615 596 M HN 0.656 nan 8.290 nan 0.000 0.430 597 I N 5.207 125.863 120.570 0.143 0.000 2.342 597 I HA 0.265 4.435 4.170 0.000 0.000 0.291 597 I C -1.066 175.188 176.117 0.228 0.000 1.010 597 I CA -0.657 60.804 61.300 0.268 0.000 1.308 597 I CB 1.292 39.441 38.000 0.249 0.000 1.400 597 I HN 0.577 nan 8.210 nan 0.000 0.488 598 L N 6.685 128.059 121.223 0.252 0.000 2.349 598 L HA 0.480 4.820 4.340 0.000 0.000 0.278 598 L C -0.356 176.675 176.870 0.269 0.000 0.996 598 L CA -0.065 54.932 54.840 0.262 0.000 0.825 598 L CB 1.888 44.109 42.059 0.270 0.000 1.243 598 L HN 0.533 nan 8.230 nan 0.000 0.412 599 T N 1.914 116.582 114.554 0.190 0.000 2.792 599 T HA 0.918 5.268 4.350 0.000 0.000 0.280 599 T C 0.182 174.846 174.700 -0.060 0.000 0.990 599 T CA -0.334 61.785 62.100 0.032 0.000 0.960 599 T CB 1.755 70.631 68.868 0.014 0.000 0.939 599 T HN 0.778 nan 8.240 nan 0.000 0.439 600 G N 1.244 109.761 108.800 -0.472 0.000 2.726 600 G HA2 0.601 4.561 3.960 0.000 0.000 0.198 600 G HA3 0.601 4.561 3.960 0.000 0.000 0.198 600 G C -1.858 172.568 174.900 -0.790 0.000 1.195 600 G CA -0.621 44.154 45.100 -0.543 0.000 0.951 600 G HN 0.805 nan 8.290 nan 0.000 0.532 601 Q N -0.574 118.817 119.800 -0.682 0.000 2.416 601 Q HA 0.462 4.802 4.340 0.000 0.000 0.281 601 Q C -0.830 175.140 176.000 -0.050 0.000 1.067 601 Q CA -0.405 55.184 55.803 -0.357 0.000 0.809 601 Q CB 1.344 30.007 28.738 -0.125 0.000 1.418 601 Q HN 0.724 nan 8.270 nan 0.000 0.411 602 N N 1.553 120.267 118.700 0.023 0.000 2.758 602 N HA -0.175 4.565 4.740 0.000 0.000 0.248 602 N C -1.490 174.270 175.510 0.417 0.000 1.076 602 N CA 0.446 53.598 53.050 0.171 0.000 0.696 602 N CB -1.184 37.387 38.487 0.140 0.000 0.979 602 N HN 0.399 nan 8.380 nan 0.000 0.550 603 F N 0.941 120.877 119.950 -0.022 0.000 2.334 603 F HA 0.256 4.783 4.527 0.000 0.000 0.367 603 F C 1.594 177.375 175.800 -0.031 0.000 1.115 603 F CA -0.984 57.001 58.000 -0.026 0.000 1.116 603 F CB 0.878 39.856 39.000 -0.037 0.000 1.230 603 F HN 0.007 nan 8.300 nan 0.000 0.484 604 T N -1.494 113.134 114.554 0.123 0.000 2.852 604 T HA 0.137 4.487 4.350 0.000 0.000 0.281 604 T C 1.215 175.933 174.700 0.030 0.000 0.993 604 T CA -0.386 61.749 62.100 0.058 0.000 0.933 604 T CB 1.359 70.245 68.868 0.030 0.000 1.187 604 T HN 0.463 nan 8.240 nan 0.000 0.559 605 S N -0.070 115.639 115.700 0.014 0.000 2.481 605 S HA -0.022 4.448 4.470 0.000 0.000 0.231 605 S C 1.052 175.649 174.600 -0.004 0.000 0.996 605 S CA 0.512 58.715 58.200 0.004 0.000 0.942 605 S CB -0.584 62.618 63.200 0.003 0.000 0.768 605 S HN 0.900 nan 8.310 nan 0.000 0.520 606 E N 1.385 121.580 120.200 -0.008 0.000 2.609 606 E HA 0.346 4.696 4.350 0.000 0.000 0.208 606 E C -0.756 175.826 176.600 -0.030 0.000 1.013 606 E CA -0.345 56.046 56.400 -0.016 0.000 1.093 606 E CB 0.239 29.932 29.700 -0.013 0.000 1.129 606 E HN 0.074 nan 8.360 nan 0.000 0.450 607 S N 1.596 117.269 115.700 -0.045 0.000 2.548 607 S HA 0.244 4.714 4.470 0.000 0.000 0.277 607 S C -0.066 174.483 174.600 -0.085 0.000 1.315 607 S CA -0.383 57.761 58.200 -0.093 0.000 1.050 607 S CB 0.697 63.799 63.200 -0.163 0.000 0.918 607 S HN 0.138 nan 8.310 nan 0.000 0.497 608 K N 1.868 122.219 120.400 -0.082 0.000 2.375 608 K HA 0.558 4.878 4.320 0.000 0.000 0.249 608 K C -1.217 175.344 176.600 -0.064 0.000 0.942 608 K CA -0.717 55.536 56.287 -0.056 0.000 0.806 608 K CB 1.998 34.482 32.500 -0.026 0.000 1.227 608 K HN 0.352 nan 8.250 nan 0.000 0.430 609 V N 2.288 122.161 119.914 -0.068 0.000 2.384 609 V HA 0.416 4.536 4.120 0.000 0.000 0.287 609 V C -0.442 175.583 176.094 -0.116 0.000 1.020 609 V CA -0.945 61.300 62.300 -0.093 0.000 0.850 609 V CB 1.783 33.559 31.823 -0.080 0.000 0.987 609 V HN 0.392 nan 8.190 nan 0.000 0.436 610 V N 5.464 125.184 119.914 -0.322 0.000 2.444 610 V HA 0.510 4.630 4.120 0.000 0.000 0.294 610 V C -0.608 175.135 176.094 -0.584 0.000 1.022 610 V CA -0.557 61.492 62.300 -0.418 0.000 0.850 610 V CB 1.610 33.132 31.823 -0.501 0.000 0.992 610 V HN 0.632 nan 8.190 nan 0.000 0.426 611 F N 3.081 122.753 119.950 -0.464 0.000 2.394 611 F HA 0.681 5.208 4.527 0.000 0.000 0.340 611 F C 0.824 176.320 175.800 -0.506 0.000 1.105 611 F CA -0.167 57.612 58.000 -0.367 0.000 1.124 611 F CB 1.955 40.790 39.000 -0.275 0.000 1.145 611 F HN 0.591 nan 8.300 nan 0.000 0.505 612 T N -0.104 114.411 114.554 -0.066 0.000 2.903 612 T HA 0.546 4.896 4.350 0.000 0.000 0.299 612 T C -1.145 173.776 174.700 0.368 0.000 1.093 612 T CA -0.945 61.175 62.100 0.034 0.000 1.002 612 T CB 2.231 71.126 68.868 0.045 0.000 1.127 612 T HN 0.574 nan 8.240 nan 0.000 0.488 613 E N 0.914 121.385 120.200 0.453 0.000 2.256 613 E HA 0.459 4.809 4.350 0.000 0.000 0.268 613 E C -1.010 175.774 176.600 0.306 0.000 0.877 613 E CA -0.675 56.014 56.400 0.482 0.000 0.757 613 E CB 2.203 32.298 29.700 0.657 0.000 1.183 613 E HN 0.583 nan 8.360 nan 0.000 0.418 614 K N 0.664 121.207 120.400 0.237 0.000 2.279 614 K HA 0.569 4.889 4.320 0.000 0.000 0.238 614 K C -0.603 176.083 176.600 0.144 0.000 1.084 614 K CA -0.657 55.732 56.287 0.169 0.000 0.885 614 K CB 1.799 34.382 32.500 0.138 0.000 1.319 614 K HN 0.361 nan 8.250 nan 0.000 0.494 615 T N -0.428 114.191 114.554 0.108 0.000 2.942 615 T HA 0.095 4.445 4.350 0.000 0.000 0.289 615 T C 1.139 175.882 174.700 0.072 0.000 1.044 615 T CA -0.655 61.497 62.100 0.087 0.000 1.023 615 T CB 1.539 70.451 68.868 0.072 0.000 1.123 615 T HN 0.780 nan 8.240 nan 0.000 0.512 616 T N -1.314 113.275 114.554 0.059 0.000 2.977 616 T HA -0.152 4.198 4.350 0.000 0.000 0.271 616 T C 1.129 175.855 174.700 0.043 0.000 1.105 616 T CA 1.426 63.555 62.100 0.047 0.000 1.116 616 T CB -0.266 68.624 68.868 0.037 0.000 0.878 616 T HN 0.767 nan 8.240 nan 0.000 0.509 617 D N 1.018 121.445 120.400 0.045 0.000 2.358 617 D HA 0.158 4.798 4.640 0.000 0.000 0.224 617 D C 1.424 177.750 176.300 0.043 0.000 1.123 617 D CA 0.373 54.397 54.000 0.039 0.000 0.833 617 D CB -0.633 40.188 40.800 0.035 0.000 0.946 617 D HN 0.537 nan 8.370 nan 0.000 0.505 618 G N 1.336 110.167 108.800 0.051 0.000 2.179 618 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 618 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 618 G C -0.007 174.928 174.900 0.059 0.000 1.010 618 G CA -0.010 45.123 45.100 0.054 0.000 0.736 618 G HN 0.375 nan 8.290 nan 0.000 0.513 619 Q N -0.196 119.643 119.800 0.066 0.000 2.303 619 Q HA 0.417 4.757 4.340 0.000 0.000 0.257 619 Q C 0.489 176.544 176.000 0.092 0.000 0.941 619 Q CA -0.509 55.335 55.803 0.069 0.000 0.931 619 Q CB 1.513 30.288 28.738 0.061 0.000 1.215 619 Q HN 0.687 nan 8.270 nan 0.000 0.437 620 Q N 3.265 123.120 119.800 0.091 0.000 2.489 620 Q HA 0.081 4.421 4.340 0.000 0.000 0.231 620 Q C 0.149 176.224 176.000 0.125 0.000 1.273 620 Q CA 0.418 56.288 55.803 0.112 0.000 0.898 620 Q CB -0.324 28.467 28.738 0.088 0.000 1.545 620 Q HN 0.730 nan 8.270 nan 0.000 0.538 621 I N -0.133 120.536 120.570 0.164 0.000 3.603 621 I HA 0.389 4.559 4.170 0.000 0.000 0.297 621 I C -0.127 176.158 176.117 0.279 0.000 1.269 621 I CA -0.349 61.056 61.300 0.175 0.000 1.361 621 I CB -0.061 38.029 38.000 0.149 0.000 1.063 621 I HN 0.492 nan 8.210 nan 0.000 0.448 622 W N 2.063 123.399 121.300 0.060 0.000 3.573 622 W HA 0.556 5.216 4.660 0.000 0.000 0.306 622 W C -1.532 175.032 176.519 0.075 0.000 1.227 622 W CA -0.868 56.505 57.345 0.046 0.000 1.212 622 W CB 1.308 30.790 29.460 0.037 0.000 1.331 622 W HN -0.043 nan 8.180 nan 0.000 0.524 623 E N 4.920 124.842 120.200 -0.462 0.000 2.340 623 E HA 0.728 5.078 4.350 0.000 0.000 0.273 623 E C -1.734 174.381 176.600 -0.809 0.000 0.891 623 E CA -0.995 55.086 56.400 -0.530 0.000 0.757 623 E CB 1.884 31.465 29.700 -0.199 0.000 1.231 623 E HN 0.421 nan 8.360 nan 0.000 0.439 624 M N 3.168 122.340 119.600 -0.714 0.000 2.362 624 M HA 0.199 4.679 4.480 0.000 0.000 0.242 624 M C -2.014 174.119 176.300 -0.278 0.000 0.995 624 M CA -0.181 54.817 55.300 -0.504 0.000 0.904 624 M CB 1.715 33.914 32.600 -0.667 0.000 2.202 624 M HN 0.506 nan 8.290 nan 0.000 0.464 625 E N 2.900 123.006 120.200 -0.157 0.000 2.338 625 E HA 0.681 5.031 4.350 0.000 0.000 0.272 625 E C -0.938 175.626 176.600 -0.060 0.000 1.029 625 E CA -0.111 56.236 56.400 -0.088 0.000 0.872 625 E CB 0.971 30.632 29.700 -0.065 0.000 1.015 625 E HN 0.791 nan 8.360 nan 0.000 0.417 626 A N 3.398 126.209 122.820 -0.015 0.000 2.305 626 A HA 0.295 4.615 4.320 0.000 0.000 0.322 626 A C -0.012 177.556 177.584 -0.026 0.000 1.187 626 A CA -0.507 51.511 52.037 -0.032 0.000 0.825 626 A CB 1.030 20.054 19.000 0.040 0.000 1.164 626 A HN 0.694 nan 8.150 nan 0.000 0.498 627 T N 0.361 114.895 114.554 -0.033 0.000 2.834 627 T HA 0.420 4.770 4.350 0.000 0.000 0.298 627 T C -0.003 174.695 174.700 -0.003 0.000 0.966 627 T CA 0.077 62.167 62.100 -0.016 0.000 1.141 627 T CB -0.128 68.732 68.868 -0.013 0.000 0.905 627 T HN 1.570 nan 8.240 nan 0.000 0.535 628 V N 0.208 120.125 119.914 0.005 0.000 2.334 628 V HA 0.674 4.794 4.120 0.000 0.000 0.281 628 V C 0.283 176.405 176.094 0.046 0.000 1.016 628 V CA -0.680 61.635 62.300 0.025 0.000 0.832 628 V CB 0.195 32.018 31.823 -0.001 0.000 0.999 628 V HN 1.042 nan 8.190 nan 0.000 0.439 629 D N 3.175 123.630 120.400 0.092 0.000 2.419 629 D HA 0.390 5.030 4.640 0.000 0.000 0.281 629 D C 0.993 177.347 176.300 0.090 0.000 1.398 629 D CA 0.743 54.809 54.000 0.109 0.000 1.047 629 D CB 0.487 41.396 40.800 0.182 0.000 1.115 629 D HN 1.255 nan 8.370 nan 0.000 0.540 630 K N -0.087 120.341 120.400 0.047 0.000 2.393 630 K HA 0.334 4.654 4.320 0.000 0.000 0.193 630 K C 2.035 178.652 176.600 0.029 0.000 1.026 630 K CA 1.266 57.567 56.287 0.024 0.000 1.064 630 K CB -0.992 31.514 32.500 0.010 0.000 0.833 630 K HN 0.759 nan 8.250 nan 0.000 0.521 631 D N 0.468 120.895 120.400 0.044 0.000 2.126 631 D HA 0.043 4.683 4.640 0.000 0.000 0.190 631 D C 1.127 177.453 176.300 0.044 0.000 1.001 631 D CA 2.290 56.315 54.000 0.041 0.000 0.841 631 D CB -0.396 40.433 40.800 0.049 0.000 0.949 631 D HN 0.877 nan 8.370 nan 0.000 0.446 632 K N -1.454 118.985 120.400 0.066 0.000 2.651 632 K HA 0.717 5.037 4.320 0.000 0.000 0.259 632 K C -0.599 176.046 176.600 0.075 0.000 1.017 632 K CA 0.283 56.608 56.287 0.063 0.000 0.897 632 K CB 0.869 33.414 32.500 0.075 0.000 1.262 632 K HN 1.301 nan 8.250 nan 0.000 0.460 633 S N 0.765 116.451 115.700 -0.023 0.000 2.548 633 S HA 0.824 5.294 4.470 0.000 0.000 0.276 633 S C 0.420 174.915 174.600 -0.175 0.000 1.129 633 S CA 0.112 58.191 58.200 -0.201 0.000 0.931 633 S CB 0.856 63.868 63.200 -0.313 0.000 1.068 633 S HN 1.816 nan 8.310 nan 0.000 0.480 634 Q N 2.839 122.502 119.800 -0.228 0.000 2.839 634 Q HA 0.409 4.749 4.340 0.000 0.000 0.229 634 Q C -0.977 174.955 176.000 -0.114 0.000 1.140 634 Q CA 0.345 56.076 55.803 -0.120 0.000 1.077 634 Q CB -1.552 27.130 28.738 -0.094 0.000 1.335 634 Q HN 0.705 nan 8.270 nan 0.000 0.610 635 P HA -0.183 nan 4.420 nan 0.000 0.201 635 P C -0.012 177.234 177.300 -0.091 0.000 1.046 635 P CA 1.612 64.669 63.100 -0.071 0.000 0.942 635 P CB -0.087 31.575 31.700 -0.064 0.000 0.733 636 N N 0.661 119.269 118.700 -0.153 0.000 3.301 636 N HA 0.319 5.059 4.740 0.000 0.000 0.289 636 N C -0.178 175.133 175.510 -0.332 0.000 1.343 636 N CA -0.177 52.688 53.050 -0.309 0.000 1.136 636 N CB 0.046 38.292 38.487 -0.402 0.000 1.402 636 N HN 0.299 nan 8.380 nan 0.000 0.516 637 M N 1.215 120.729 119.600 -0.143 0.000 2.272 637 M HA 0.330 4.810 4.480 0.000 0.000 0.240 637 M C -2.311 173.883 176.300 -0.177 0.000 0.991 637 M CA -0.475 54.764 55.300 -0.102 0.000 1.008 637 M CB 1.172 33.678 32.600 -0.157 0.000 2.221 637 M HN 0.037 nan 8.290 nan 0.000 0.469 638 L N 4.596 125.857 121.223 0.063 0.000 2.325 638 L HA 0.594 4.934 4.340 0.000 0.000 0.279 638 L C -1.103 175.790 176.870 0.040 0.000 1.054 638 L CA -0.437 54.380 54.840 -0.038 0.000 0.804 638 L CB 1.563 43.654 42.059 0.054 0.000 1.200 638 L HN 0.677 nan 8.230 nan 0.000 0.436 639 F N 2.331 122.311 119.950 0.050 0.000 2.361 639 F HA 0.448 4.975 4.527 0.000 0.000 0.364 639 F C -0.136 175.660 175.800 -0.006 0.000 1.117 639 F CA -1.074 56.939 58.000 0.023 0.000 1.071 639 F CB 1.603 40.616 39.000 0.021 0.000 1.188 639 F HN 0.101 nan 8.300 nan 0.000 0.464 640 V N 2.737 122.748 119.914 0.161 0.000 2.547 640 V HA 0.245 4.365 4.120 0.000 0.000 0.299 640 V C -0.162 175.932 176.094 -0.001 0.000 1.040 640 V CA -0.901 61.422 62.300 0.040 0.000 0.913 640 V CB 1.936 33.736 31.823 -0.039 0.000 0.992 640 V HN 0.674 nan 8.190 nan 0.000 0.449 641 E N 3.598 123.780 120.200 -0.030 0.000 2.063 641 E HA 0.362 4.712 4.350 0.000 0.000 0.265 641 E C -0.695 175.824 176.600 -0.135 0.000 0.919 641 E CA -0.724 55.642 56.400 -0.056 0.000 0.756 641 E CB 0.776 30.455 29.700 -0.036 0.000 1.120 641 E HN 0.610 nan 8.360 nan 0.000 0.414 642 I N 7.501 127.965 120.570 -0.178 0.000 2.906 642 I HA -0.077 4.093 4.170 0.000 0.000 0.301 642 I C -1.726 174.229 176.117 -0.269 0.000 1.221 642 I CA -0.446 60.635 61.300 -0.365 0.000 1.435 642 I CB 0.103 37.955 38.000 -0.246 0.000 1.345 642 I HN 0.428 nan 8.210 nan 0.000 0.558 643 P HA 0.076 nan 4.420 nan 0.000 0.276 643 P C -0.705 176.592 177.300 -0.006 0.000 1.252 643 P CA -0.620 62.372 63.100 -0.180 0.000 0.802 643 P CB 0.693 32.251 31.700 -0.237 0.000 1.035 644 E N 1.221 121.431 120.200 0.017 0.000 2.316 644 E HA 0.026 4.376 4.350 0.000 0.000 0.275 644 E C -0.834 175.681 176.600 -0.142 0.000 1.029 644 E CA -0.565 55.821 56.400 -0.023 0.000 0.871 644 E CB 0.170 29.860 29.700 -0.016 0.000 1.022 644 E HN 0.305 nan 8.360 nan 0.000 0.418 645 Y N 5.070 124.991 120.300 -0.632 0.000 2.610 645 Y HA -0.057 4.493 4.550 0.000 0.000 0.332 645 Y C 1.577 177.042 175.900 -0.724 0.000 1.201 645 Y CA 0.177 57.665 58.100 -1.020 0.000 1.465 645 Y CB 0.709 38.376 38.460 -1.321 0.000 1.283 645 Y HN 0.636 nan 8.280 nan 0.000 0.563 646 R N 2.317 121.852 120.500 -1.608 0.000 2.119 646 R HA -0.273 4.067 4.340 0.000 0.000 0.246 646 R C -0.097 175.739 176.300 -0.774 0.000 1.146 646 R CA 1.981 57.422 56.100 -1.098 0.000 0.962 646 R CB -0.533 28.961 30.300 -1.344 0.000 0.863 646 R HN 0.574 nan 8.270 nan 0.000 0.442 647 N N 0.896 119.040 118.700 -0.926 0.000 2.626 647 N HA 0.122 4.862 4.740 0.000 0.000 0.242 647 N C -0.408 174.984 175.510 -0.196 0.000 1.005 647 N CA -0.598 52.218 53.050 -0.390 0.000 0.905 647 N CB 1.394 39.739 38.487 -0.235 0.000 1.128 647 N HN 0.206 nan 8.380 nan 0.000 0.512 648 K N 1.162 121.364 120.400 -0.330 0.000 2.504 648 K HA -0.046 4.274 4.320 0.000 0.000 0.195 648 K C 0.025 176.368 176.600 -0.429 0.000 1.036 648 K CA 0.840 56.857 56.287 -0.449 0.000 0.984 648 K CB 0.009 32.111 32.500 -0.663 0.000 0.788 648 K HN 0.634 nan 8.250 nan 0.000 0.488 649 H N 1.192 120.203 119.070 -0.098 0.000 2.517 649 H HA 0.180 4.736 4.556 0.000 0.000 0.282 649 H C 0.499 175.808 175.328 -0.032 0.000 1.023 649 H CA -0.637 55.375 56.048 -0.059 0.000 1.169 649 H CB -0.077 29.655 29.762 -0.051 0.000 1.454 649 H HN 0.224 nan 8.280 nan 0.000 0.556 650 I N -1.250 119.354 120.570 0.057 0.000 2.815 650 I HA 0.029 4.199 4.170 0.000 0.000 0.291 650 I C 0.709 176.841 176.117 0.025 0.000 1.209 650 I CA -0.162 61.167 61.300 0.048 0.000 1.431 650 I CB 0.960 38.984 38.000 0.039 0.000 1.351 650 I HN -0.014 nan 8.210 nan 0.000 0.585 651 R N 2.952 123.462 120.500 0.016 0.000 2.334 651 R HA 0.210 4.550 4.340 0.000 0.000 0.212 651 R C 0.014 176.302 176.300 -0.020 0.000 0.897 651 R CA 0.336 56.438 56.100 0.004 0.000 1.056 651 R CB -0.382 29.922 30.300 0.007 0.000 1.046 651 R HN 0.916 nan 8.270 nan 0.000 0.513 652 T N -1.956 112.580 114.554 -0.029 0.000 2.909 652 T HA 0.565 4.915 4.350 0.000 0.000 0.299 652 T C -2.956 171.699 174.700 -0.075 0.000 1.073 652 T CA -2.442 59.622 62.100 -0.059 0.000 0.999 652 T CB 2.895 71.736 68.868 -0.046 0.000 1.098 652 T HN -0.295 nan 8.240 nan 0.000 0.477 653 P HA 0.270 nan 4.420 nan 0.000 0.265 653 P C -0.901 176.363 177.300 -0.060 0.000 1.187 653 P CA -0.278 62.757 63.100 -0.109 0.000 0.766 653 P CB 0.465 32.000 31.700 -0.277 0.000 0.820 654 V N 4.236 124.114 119.914 -0.060 0.000 2.555 654 V HA 0.299 4.419 4.120 0.000 0.000 0.302 654 V C 0.236 176.349 176.094 0.032 0.000 1.038 654 V CA -0.621 61.642 62.300 -0.060 0.000 0.887 654 V CB 1.812 33.478 31.823 -0.262 0.000 0.991 654 V HN 0.402 nan 8.190 nan 0.000 0.434 655 K N 3.161 123.609 120.400 0.079 0.000 2.172 655 K HA 0.729 5.049 4.320 0.000 0.000 0.276 655 K C -0.500 176.247 176.600 0.245 0.000 1.013 655 K CA -0.340 56.026 56.287 0.131 0.000 0.913 655 K CB 1.841 34.392 32.500 0.085 0.000 1.055 655 K HN 0.635 nan 8.250 nan 0.000 0.461 656 V N -0.409 119.718 119.914 0.354 0.000 3.182 656 V HA 0.586 4.706 4.120 0.000 0.000 0.308 656 V C -1.459 174.881 176.094 0.410 0.000 1.240 656 V CA -0.996 61.586 62.300 0.471 0.000 1.063 656 V CB 2.262 34.550 31.823 0.774 0.000 1.076 656 V HN 0.756 nan 8.190 nan 0.000 0.446 657 N N 0.636 119.526 118.700 0.318 0.000 2.312 657 N HA 0.918 5.658 4.740 0.000 0.000 0.296 657 N C -1.204 174.259 175.510 -0.077 0.000 1.193 657 N CA -0.290 52.822 53.050 0.102 0.000 0.773 657 N CB 2.017 40.544 38.487 0.066 0.000 1.435 657 N HN 0.987 nan 8.380 nan 0.000 0.484 658 F N -1.124 118.585 119.950 -0.402 0.000 2.619 658 F HA 0.766 5.293 4.527 0.000 0.000 0.308 658 F C -1.697 173.813 175.800 -0.484 0.000 1.097 658 F CA -1.232 56.267 58.000 -0.836 0.000 0.953 658 F CB 0.886 38.858 39.000 -1.712 0.000 1.287 658 F HN 0.530 nan 8.300 nan 0.000 0.446 659 Y N 0.122 120.322 120.300 -0.166 0.000 2.677 659 Y HA 0.854 5.404 4.550 0.000 0.000 0.334 659 Y C -1.889 173.959 175.900 -0.087 0.000 1.154 659 Y CA -2.379 55.611 58.100 -0.183 0.000 1.070 659 Y CB 0.781 39.124 38.460 -0.194 0.000 1.294 659 Y HN 0.554 nan 8.280 nan 0.000 0.475 660 V N 2.864 122.871 119.914 0.154 0.000 2.435 660 V HA 0.493 4.613 4.120 0.000 0.000 0.290 660 V C -0.315 175.795 176.094 0.027 0.000 1.030 660 V CA -0.727 61.560 62.300 -0.021 0.000 0.881 660 V CB 1.417 33.050 31.823 -0.316 0.000 0.983 660 V HN 0.710 nan 8.190 nan 0.000 0.445 661 I N 3.907 124.487 120.570 0.017 0.000 2.465 661 I HA 0.467 4.637 4.170 0.000 0.000 0.291 661 I C -0.007 176.083 176.117 -0.045 0.000 1.014 661 I CA -0.392 60.907 61.300 -0.002 0.000 1.093 661 I CB 2.321 40.363 38.000 0.070 0.000 1.267 661 I HN 0.607 nan 8.210 nan 0.000 0.431 662 N N 4.481 123.151 118.700 -0.050 0.000 2.200 662 N HA 0.342 5.082 4.740 0.000 0.000 0.224 662 N C -0.014 175.477 175.510 -0.032 0.000 1.179 662 N CA -0.047 52.979 53.050 -0.041 0.000 0.877 662 N CB 1.907 40.374 38.487 -0.032 0.000 1.072 662 N HN 0.809 nan 8.380 nan 0.000 0.519 663 G N 0.251 109.030 108.800 -0.035 0.000 2.316 663 G HA2 0.044 4.004 3.960 0.000 0.000 0.296 663 G HA3 0.044 4.004 3.960 0.000 0.000 0.296 663 G C 0.207 175.084 174.900 -0.039 0.000 1.399 663 G CA -0.527 44.553 45.100 -0.033 0.000 0.833 663 G HN -0.125 nan 8.290 nan 0.000 0.565 664 K N -0.340 120.039 120.400 -0.035 0.000 2.127 664 K HA -0.138 4.182 4.320 0.000 0.000 0.208 664 K C 1.988 178.554 176.600 -0.058 0.000 1.047 664 K CA 2.399 58.663 56.287 -0.039 0.000 0.927 664 K CB 0.025 32.506 32.500 -0.032 0.000 0.716 664 K HN 0.359 nan 8.250 nan 0.000 0.450 665 R N -0.090 120.371 120.500 -0.064 0.000 2.446 665 R HA 0.245 4.585 4.340 0.000 0.000 0.254 665 R C -0.500 175.741 176.300 -0.099 0.000 0.918 665 R CA 0.168 56.219 56.100 -0.082 0.000 1.069 665 R CB 0.535 30.793 30.300 -0.069 0.000 1.194 665 R HN -0.027 nan 8.270 nan 0.000 0.534 666 K N 2.077 122.425 120.400 -0.087 0.000 2.183 666 K HA 0.139 4.459 4.320 0.000 0.000 0.272 666 K C -0.534 176.000 176.600 -0.110 0.000 1.113 666 K CA -0.176 56.058 56.287 -0.088 0.000 0.949 666 K CB 0.543 33.007 32.500 -0.061 0.000 1.365 666 K HN 0.099 nan 8.250 nan 0.000 0.420 667 R N 0.015 120.421 120.500 -0.157 0.000 2.686 667 R HA 0.338 4.678 4.340 0.000 0.000 0.286 667 R C -0.273 175.910 176.300 -0.196 0.000 0.969 667 R CA -0.665 55.306 56.100 -0.216 0.000 0.898 667 R CB 1.364 31.422 30.300 -0.403 0.000 1.183 667 R HN 0.391 nan 8.270 nan 0.000 0.456 668 S N 2.100 117.714 115.700 -0.143 0.000 2.640 668 S HA 0.179 4.649 4.470 0.000 0.000 0.262 668 S C 0.003 174.521 174.600 -0.136 0.000 1.232 668 S CA -0.783 57.359 58.200 -0.097 0.000 0.988 668 S CB 0.660 63.842 63.200 -0.030 0.000 1.034 668 S HN 0.669 nan 8.310 nan 0.000 0.569 669 Q N 2.042 121.779 119.800 -0.105 0.000 2.340 669 Q HA 0.345 4.685 4.340 0.000 0.000 0.249 669 Q C -2.280 173.627 176.000 -0.154 0.000 0.957 669 Q CA -2.092 53.636 55.803 -0.125 0.000 0.882 669 Q CB 0.400 29.084 28.738 -0.090 0.000 1.235 669 Q HN 0.528 nan 8.270 nan 0.000 0.439 670 P HA -0.032 nan 4.420 nan 0.000 0.265 670 P C -0.517 176.531 177.300 -0.420 0.000 1.222 670 P CA 0.054 63.049 63.100 -0.175 0.000 0.767 670 P CB 0.663 32.316 31.700 -0.078 0.000 0.801 671 Q N 2.535 121.947 119.800 -0.646 0.000 2.260 671 Q HA 0.262 4.602 4.340 0.000 0.000 0.242 671 Q C 0.517 176.075 176.000 -0.736 0.000 0.932 671 Q CA -0.242 55.013 55.803 -0.913 0.000 0.891 671 Q CB 0.615 28.388 28.738 -1.608 0.000 1.222 671 Q HN 0.552 nan 8.270 nan 0.000 0.453 672 H N 0.864 119.805 119.070 -0.215 0.000 2.472 672 H HA 0.524 5.080 4.556 0.000 0.000 0.335 672 H C -0.780 174.691 175.328 0.237 0.000 1.136 672 H CA -0.207 55.846 56.048 0.009 0.000 1.264 672 H CB 0.907 30.682 29.762 0.023 0.000 1.486 672 H HN 0.463 nan 8.280 nan 0.000 0.517 673 F N -0.085 120.007 119.950 0.237 0.000 2.693 673 F HA 0.358 4.885 4.527 0.000 0.000 0.309 673 F C -0.958 174.907 175.800 0.109 0.000 1.129 673 F CA -0.304 57.821 58.000 0.209 0.000 0.948 673 F CB 2.463 41.676 39.000 0.354 0.000 1.315 673 F HN 0.404 nan 8.300 nan 0.000 0.447 674 T N 2.975 117.123 114.554 -0.676 0.000 3.032 674 T HA 0.473 4.823 4.350 0.000 0.000 0.312 674 T C -1.869 172.500 174.700 -0.551 0.000 1.078 674 T CA -0.292 61.597 62.100 -0.351 0.000 1.028 674 T CB 0.564 69.345 68.868 -0.144 0.000 1.091 674 T HN 0.410 nan 8.240 nan 0.000 0.457 675 Y N 2.947 123.185 120.300 -0.103 0.000 2.342 675 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 675 Y C 1.026 176.955 175.900 0.049 0.000 1.067 675 Y CA -0.568 57.474 58.100 -0.096 0.000 1.128 675 Y CB 1.045 39.347 38.460 -0.263 0.000 1.200 675 Y HN 0.582 nan 8.280 nan 0.000 0.464 676 H N 4.394 123.472 119.070 0.013 0.000 2.457 676 H HA 0.253 4.809 4.556 0.000 0.000 0.335 676 H C -2.266 173.059 175.328 -0.005 0.000 1.115 676 H CA -2.492 53.544 56.048 -0.020 0.000 1.219 676 H CB 1.665 31.410 29.762 -0.029 0.000 1.471 676 H HN 0.399 nan 8.280 nan 0.000 0.491 677 P HA -0.068 nan 4.420 nan 0.000 0.269 677 P C 0.093 177.426 177.300 0.055 0.000 1.209 677 P CA 0.127 63.241 63.100 0.024 0.000 0.776 677 P CB 1.566 33.264 31.700 -0.004 0.000 0.876 678 V N 0.000 119.942 119.914 0.047 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.362 62.300 0.103 0.000 1.235 678 V CB 0.000 31.943 31.823 0.200 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556