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 1gxn_1_A DATA FIRST_RESID 327 DATA SEQUENCE TGRMLTLDGN PAANWLNNAR TKWSASRADV VLSYQQNNGG WPKNLDYNSV DATA SEQUENCE GNGGGGNESG TIDNGATITE MVFLAEVYKS GGNTKYRDAV RKAANFLVNS DATA SEQUENCE QYSTGALPQF YPLKGGYSDH ATFNDNGMAY ALTVLDFAAN KRAPFDTDVF DATA SEQUENCE SDNDRTRFKT AVTKGTDYIL KAQWKQNGVL TVWCAQHGAL DYQPKKARAY DATA SEQUENCE ELESLSGSES VGVLAFLMTQ PQTAEIEQAV RAGVAWFNSP RTYLEGYTYD DATA SEQUENCE SSLAATNPIV PRAGSKMWYR FYDLNTNRGF FSDRDGSKFY DITQMSLERR DATA SEQUENCE TGYSWGGNYG TSIINFAQKV GYL 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 327 T HA 0.000 nan 4.350 nan 0.000 0.228 327 T C 0.000 174.698 174.700 -0.004 0.000 1.109 327 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 327 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 328 G N 4.262 113.063 108.800 0.001 0.000 2.596 328 G HA2 -0.267 3.674 3.960 -0.031 0.000 0.304 328 G HA3 -0.267 3.674 3.960 -0.031 0.000 0.304 328 G C 0.379 175.286 174.900 0.011 0.000 1.189 328 G CA 0.378 45.481 45.100 0.006 0.000 0.986 328 G HN 1.003 nan 8.290 nan 0.000 0.548 329 R N 0.064 120.571 120.500 0.012 0.000 2.546 329 R HA 0.371 4.693 4.340 -0.031 0.000 0.320 329 R C 0.443 176.750 176.300 0.012 0.000 1.021 329 R CA -0.038 56.075 56.100 0.021 0.000 1.088 329 R CB 0.204 30.519 30.300 0.025 0.000 1.278 329 R HN 0.441 nan 8.270 nan 0.000 0.557 330 M N 1.354 120.953 119.600 -0.003 0.000 2.180 330 M HA 0.382 4.844 4.480 -0.031 0.000 0.350 330 M C 0.041 176.323 176.300 -0.030 0.000 1.125 330 M CA -0.733 54.558 55.300 -0.015 0.000 1.031 330 M CB 1.443 34.033 32.600 -0.017 0.000 1.623 330 M HN -0.126 nan 8.290 nan 0.000 0.451 331 L N 1.169 122.365 121.223 -0.045 0.000 2.418 331 L HA 0.321 4.643 4.340 -0.031 0.000 0.265 331 L C 1.161 178.026 176.870 -0.009 0.000 1.143 331 L CA -0.400 54.395 54.840 -0.075 0.000 0.809 331 L CB 0.969 42.941 42.059 -0.144 0.000 1.124 331 L HN 0.664 nan 8.230 nan 0.000 0.456 332 T N 1.221 115.775 114.554 0.000 0.000 2.937 332 T HA 0.094 4.425 4.350 -0.031 0.000 0.316 332 T C 1.039 175.833 174.700 0.157 0.000 1.079 332 T CA 0.002 62.139 62.100 0.060 0.000 1.131 332 T CB 0.285 69.188 68.868 0.058 0.000 1.000 332 T HN 0.440 nan 8.240 nan 0.000 0.549 333 L N 2.352 123.639 121.223 0.106 0.000 2.509 333 L HA 0.211 4.532 4.340 -0.031 0.000 0.222 333 L C 1.375 178.288 176.870 0.072 0.000 1.123 333 L CA 0.077 54.978 54.840 0.102 0.000 0.856 333 L CB 0.008 42.113 42.059 0.077 0.000 0.985 333 L HN 0.652 nan 8.230 nan 0.000 0.456 334 D N 0.948 121.407 120.400 0.098 0.000 2.346 334 D HA 0.146 4.767 4.640 -0.031 0.000 0.260 334 D C 1.065 177.432 176.300 0.113 0.000 1.252 334 D CA 1.164 55.207 54.000 0.073 0.000 0.895 334 D CB 1.027 41.867 40.800 0.066 0.000 1.097 334 D HN 0.330 nan 8.370 nan 0.000 0.489 335 G N 3.983 112.764 108.800 -0.031 0.000 2.194 335 G HA2 -0.270 3.671 3.960 -0.031 0.000 0.236 335 G HA3 -0.270 3.671 3.960 -0.031 0.000 0.236 335 G C 0.546 175.037 174.900 -0.682 0.000 0.987 335 G CA -0.082 44.942 45.100 -0.127 0.000 0.635 335 G HN 0.638 nan 8.290 nan 0.000 0.520 336 N N 1.574 119.774 118.700 -0.833 0.000 2.452 336 N HA 0.251 4.972 4.740 -0.031 0.000 0.266 336 N C -0.728 174.466 175.510 -0.527 0.000 1.209 336 N CA -0.915 51.466 53.050 -1.114 0.000 0.929 336 N CB 1.403 39.580 38.487 -0.516 0.000 1.063 336 N HN 0.057 nan 8.380 nan 0.000 0.472 337 P HA -0.116 nan 4.420 nan 0.000 0.216 337 P C 0.770 177.983 177.300 -0.145 0.000 1.150 337 P CA 1.450 64.433 63.100 -0.194 0.000 0.843 337 P CB 0.202 31.837 31.700 -0.108 0.000 0.787 338 A N -0.192 122.524 122.820 -0.173 0.000 1.898 338 A HA -0.030 4.271 4.320 -0.031 0.000 0.216 338 A C 2.309 179.731 177.584 -0.271 0.000 1.181 338 A CA 1.839 53.654 52.037 -0.371 0.000 0.620 338 A CB -1.528 17.382 19.000 -0.151 0.000 0.819 338 A HN 0.185 nan 8.150 nan 0.000 0.442 339 A N 0.341 123.075 122.820 -0.144 0.000 1.933 339 A HA -0.184 4.117 4.320 -0.031 0.000 0.218 339 A C 1.912 179.408 177.584 -0.147 0.000 1.175 339 A CA 1.790 53.772 52.037 -0.092 0.000 0.628 339 A CB -0.609 18.458 19.000 0.111 0.000 0.814 339 A HN 0.521 nan 8.150 nan 0.000 0.444 340 N N -1.196 117.421 118.700 -0.139 0.000 2.120 340 N HA -0.191 4.530 4.740 -0.031 0.000 0.188 340 N C 1.385 176.801 175.510 -0.156 0.000 1.024 340 N CA 1.556 54.527 53.050 -0.132 0.000 0.852 340 N CB -0.616 37.804 38.487 -0.110 0.000 1.003 340 N HN 0.816 nan 8.380 nan 0.000 0.424 341 W N 1.783 122.896 121.300 -0.312 0.000 2.335 341 W HA -0.066 4.576 4.660 -0.029 0.000 0.311 341 W C 2.128 178.455 176.519 -0.321 0.000 1.213 341 W CA 0.932 58.087 57.345 -0.318 0.000 1.274 341 W CB -0.633 28.538 29.460 -0.481 0.000 1.148 341 W HN 0.076 nan 8.180 nan 0.000 0.498 342 L N 1.291 122.171 121.223 -0.572 0.000 2.017 342 L HA -0.248 4.073 4.340 -0.031 0.000 0.208 342 L C 2.257 178.730 176.870 -0.663 0.000 1.073 342 L CA 2.049 56.366 54.840 -0.872 0.000 0.745 342 L CB -0.848 40.833 42.059 -0.631 0.000 0.894 342 L HN -0.003 nan 8.230 nan 0.000 0.432 343 N N 0.116 118.562 118.700 -0.423 0.000 2.188 343 N HA -0.228 4.494 4.740 -0.031 0.000 0.184 343 N C 1.599 176.916 175.510 -0.321 0.000 1.018 343 N CA 1.379 54.256 53.050 -0.289 0.000 0.858 343 N CB -0.619 37.774 38.487 -0.156 0.000 0.989 343 N HN 0.504 nan 8.380 nan 0.000 0.426 344 N N 1.349 119.821 118.700 -0.379 0.000 2.188 344 N HA -0.084 4.637 4.740 -0.031 0.000 0.184 344 N C 1.511 176.744 175.510 -0.462 0.000 1.018 344 N CA 1.015 53.847 53.050 -0.363 0.000 0.858 344 N CB 0.090 38.382 38.487 -0.324 0.000 0.989 344 N HN 0.113 nan 8.380 nan 0.000 0.426 345 A N 1.501 123.911 122.820 -0.684 0.000 2.019 345 A HA -0.090 4.211 4.320 -0.031 0.000 0.219 345 A C 2.216 179.570 177.584 -0.383 0.000 1.164 345 A CA 0.786 52.411 52.037 -0.685 0.000 0.644 345 A CB -0.443 17.935 19.000 -1.036 0.000 0.805 345 A HN 0.363 nan 8.150 nan 0.000 0.449 346 R N -0.402 119.902 120.500 -0.327 0.000 2.127 346 R HA -0.100 4.221 4.340 -0.031 0.000 0.238 346 R C 0.980 177.252 176.300 -0.046 0.000 1.134 346 R CA 1.648 57.633 56.100 -0.190 0.000 0.975 346 R CB -0.405 29.763 30.300 -0.220 0.000 0.865 346 R HN 0.659 nan 8.270 nan 0.000 0.447 347 T N -2.607 111.894 114.554 -0.088 0.000 3.415 347 T HA 0.259 4.591 4.350 -0.031 0.000 0.282 347 T C 0.746 175.361 174.700 -0.141 0.000 1.007 347 T CA -0.637 61.458 62.100 -0.008 0.000 0.958 347 T CB 0.781 69.614 68.868 -0.060 0.000 1.171 347 T HN -0.091 nan 8.240 nan 0.000 0.500 348 K N 1.054 121.240 120.400 -0.356 0.000 2.063 348 K HA 0.036 4.338 4.320 -0.031 0.000 0.208 348 K C 0.142 176.195 176.600 -0.912 0.000 1.048 348 K CA 0.992 56.777 56.287 -0.838 0.000 0.928 348 K CB 0.102 31.731 32.500 -1.452 0.000 0.713 348 K HN 0.574 nan 8.250 nan 0.000 0.442 349 W N -0.186 120.902 121.300 -0.355 0.000 2.850 349 W HA 0.365 5.006 4.660 -0.032 0.000 0.349 349 W C 0.014 176.516 176.519 -0.028 0.000 1.133 349 W CA -1.370 55.813 57.345 -0.271 0.000 1.117 349 W CB 0.383 29.550 29.460 -0.489 0.000 1.442 349 W HN -0.168 nan 8.180 nan 0.000 0.575 350 S N 0.965 116.817 115.700 0.253 0.000 2.558 350 S HA 0.171 4.622 4.470 -0.031 0.000 0.293 350 S C 1.138 175.929 174.600 0.317 0.000 1.292 350 S CA 0.636 58.963 58.200 0.210 0.000 1.063 350 S CB 0.887 64.172 63.200 0.142 0.000 0.831 350 S HN 0.510 nan 8.310 nan 0.000 0.499 351 A N 3.984 126.942 122.820 0.231 0.000 2.070 351 A HA -0.038 4.264 4.320 -0.031 0.000 0.220 351 A C 2.352 180.010 177.584 0.122 0.000 1.159 351 A CA 1.778 53.910 52.037 0.158 0.000 0.656 351 A CB -1.133 17.872 19.000 0.008 0.000 0.800 351 A HN 1.342 nan 8.150 nan 0.000 0.453 352 S N -0.680 115.092 115.700 0.119 0.000 2.507 352 S HA -0.070 4.381 4.470 -0.031 0.000 0.235 352 S C 1.560 176.223 174.600 0.105 0.000 0.988 352 S CA 0.601 58.857 58.200 0.094 0.000 0.944 352 S CB -0.266 62.980 63.200 0.076 0.000 0.762 352 S HN 0.508 nan 8.310 nan 0.000 0.526 353 R N 0.986 121.570 120.500 0.141 0.000 2.310 353 R HA 0.380 4.701 4.340 -0.031 0.000 0.202 353 R C 2.228 178.579 176.300 0.086 0.000 0.933 353 R CA 0.699 56.846 56.100 0.078 0.000 1.054 353 R CB -1.261 29.032 30.300 -0.012 0.000 0.985 353 R HN 0.580 nan 8.270 nan 0.000 0.489 354 A N 1.480 124.386 122.820 0.143 0.000 1.908 354 A HA -0.202 4.099 4.320 -0.031 0.000 0.218 354 A C 1.546 179.202 177.584 0.120 0.000 1.181 354 A CA 1.781 53.835 52.037 0.029 0.000 0.627 354 A CB -0.221 18.503 19.000 -0.460 0.000 0.818 354 A HN 0.110 nan 8.150 nan 0.000 0.445 355 D N -0.837 119.672 120.400 0.182 0.000 2.117 355 D HA -0.098 4.523 4.640 -0.031 0.000 0.198 355 D C 2.017 178.395 176.300 0.131 0.000 0.982 355 D CA 1.327 55.448 54.000 0.203 0.000 0.828 355 D CB -0.485 40.406 40.800 0.151 0.000 0.967 355 D HN 0.209 nan 8.370 nan 0.000 0.464 356 V N 0.250 120.218 119.914 0.091 0.000 2.358 356 V HA -0.198 3.904 4.120 -0.031 0.000 0.246 356 V C 2.287 178.453 176.094 0.121 0.000 1.047 356 V CA 1.319 63.692 62.300 0.121 0.000 1.035 356 V CB -0.228 31.678 31.823 0.139 0.000 0.658 356 V HN 0.006 nan 8.190 nan 0.000 0.452 357 V N 0.122 119.933 119.914 -0.171 0.000 2.287 357 V HA -0.235 3.866 4.120 -0.031 0.000 0.248 357 V C 2.512 178.758 176.094 0.253 0.000 1.053 357 V CA 2.339 64.385 62.300 -0.424 0.000 1.027 357 V CB -0.819 30.641 31.823 -0.604 0.000 0.646 357 V HN 0.613 nan 8.190 nan 0.000 0.447 358 L N 1.321 122.704 121.223 0.267 0.000 2.079 358 L HA -0.178 4.144 4.340 -0.031 0.000 0.210 358 L C 2.650 179.616 176.870 0.160 0.000 1.081 358 L CA 2.541 57.567 54.840 0.310 0.000 0.752 358 L CB -0.826 41.413 42.059 0.300 0.000 0.896 358 L HN 0.532 nan 8.230 nan 0.000 0.433 359 S N -2.202 113.570 115.700 0.121 0.000 2.469 359 S HA -0.195 4.257 4.470 -0.031 0.000 0.238 359 S C 1.745 176.251 174.600 -0.156 0.000 0.998 359 S CA 1.001 59.174 58.200 -0.044 0.000 0.957 359 S CB -0.864 62.273 63.200 -0.105 0.000 0.764 359 S HN 0.592 nan 8.310 nan 0.000 0.514 360 Y N 1.377 121.728 120.300 0.084 0.000 2.482 360 Y HA 0.357 4.888 4.550 -0.031 0.000 0.270 360 Y C 1.369 177.075 175.900 -0.324 0.000 1.152 360 Y CA -0.410 57.715 58.100 0.041 0.000 1.292 360 Y CB -0.031 38.623 38.460 0.323 0.000 1.070 360 Y HN 0.354 nan 8.280 nan 0.000 0.528 361 Q N 1.955 121.428 119.800 -0.545 0.000 2.274 361 Q HA 0.004 4.326 4.340 -0.031 0.000 0.280 361 Q C -0.185 175.482 176.000 -0.555 0.000 1.047 361 Q CA -0.303 54.818 55.803 -1.136 0.000 0.907 361 Q CB 0.609 28.635 28.738 -1.186 0.000 1.171 361 Q HN 0.229 nan 8.270 nan 0.000 0.381 362 Q N 2.382 121.889 119.800 -0.487 0.000 2.396 362 Q HA 0.063 4.384 4.340 -0.031 0.000 0.221 362 Q C 0.624 176.489 176.000 -0.224 0.000 1.025 362 Q CA -0.191 55.454 55.803 -0.264 0.000 0.946 362 Q CB 0.424 29.048 28.738 -0.189 0.000 1.224 362 Q HN 0.686 nan 8.270 nan 0.000 0.539 363 N N 1.338 119.960 118.700 -0.129 0.000 2.289 363 N HA -0.158 4.563 4.740 -0.031 0.000 0.184 363 N C 1.054 176.538 175.510 -0.042 0.000 1.016 363 N CA 1.106 54.106 53.050 -0.083 0.000 0.872 363 N CB -0.203 38.253 38.487 -0.053 0.000 0.973 363 N HN 0.564 nan 8.380 nan 0.000 0.433 364 N N -0.172 118.517 118.700 -0.019 0.000 2.550 364 N HA 0.008 4.729 4.740 -0.031 0.000 0.186 364 N C 1.195 176.779 175.510 0.124 0.000 1.110 364 N CA 1.139 54.248 53.050 0.099 0.000 0.912 364 N CB -0.237 38.374 38.487 0.208 0.000 0.968 364 N HN 0.214 nan 8.380 nan 0.000 0.448 365 G N -2.196 106.558 108.800 -0.077 0.000 2.213 365 G HA2 -0.154 3.787 3.960 -0.031 0.000 0.226 365 G HA3 -0.154 3.787 3.960 -0.031 0.000 0.226 365 G C 0.317 175.017 174.900 -0.333 0.000 0.992 365 G CA -0.068 44.969 45.100 -0.105 0.000 0.632 365 G HN 0.795 nan 8.290 nan 0.000 0.511 366 G N -1.137 107.213 108.800 -0.750 0.000 2.477 366 G HA2 0.487 4.428 3.960 -0.031 0.000 0.304 366 G HA3 0.487 4.428 3.960 -0.031 0.000 0.304 366 G C -0.009 174.609 174.900 -0.470 0.000 1.175 366 G CA -0.605 43.905 45.100 -0.984 0.000 0.907 366 G HN 0.225 nan 8.290 nan 0.000 0.509 367 W N 0.380 121.511 121.300 -0.281 0.000 2.381 367 W HA 0.274 4.915 4.660 -0.032 0.000 0.329 367 W C -1.454 175.015 176.519 -0.084 0.000 1.157 367 W CA -1.676 55.617 57.345 -0.087 0.000 1.240 367 W CB 2.289 31.757 29.460 0.014 0.000 1.199 367 W HN 0.390 nan 8.180 nan 0.000 0.579 368 P HA -0.042 nan 4.420 nan 0.000 0.230 368 P C -0.375 177.021 177.300 0.159 0.000 1.168 368 P CA 1.332 64.513 63.100 0.136 0.000 0.793 368 P CB 0.842 32.625 31.700 0.140 0.000 0.851 369 K N -0.833 119.649 120.400 0.136 0.000 2.658 369 K HA 0.222 4.523 4.320 -0.031 0.000 0.293 369 K C -1.041 175.580 176.600 0.036 0.000 1.026 369 K CA -0.984 55.355 56.287 0.088 0.000 0.871 369 K CB 0.247 32.802 32.500 0.092 0.000 1.524 369 K HN -0.256 nan 8.250 nan 0.000 0.400 370 N N 2.321 121.023 118.700 0.004 0.000 2.497 370 N HA 0.232 4.953 4.740 -0.031 0.000 0.271 370 N C -0.791 174.624 175.510 -0.160 0.000 1.142 370 N CA -0.174 52.850 53.050 -0.042 0.000 0.965 370 N CB 0.736 39.221 38.487 -0.005 0.000 1.077 370 N HN 0.540 nan 8.380 nan 0.000 0.462 371 L N 0.547 121.565 121.223 -0.342 0.000 2.388 371 L HA 0.261 4.583 4.340 -0.031 0.000 0.264 371 L C -0.543 175.893 176.870 -0.723 0.000 0.998 371 L CA -1.065 53.392 54.840 -0.639 0.000 0.817 371 L CB 2.117 43.521 42.059 -1.092 0.000 1.338 371 L HN 0.503 nan 8.230 nan 0.000 0.414 372 D N 0.804 120.896 120.400 -0.513 0.000 2.441 372 D HA 0.136 4.757 4.640 -0.031 0.000 0.221 372 D C 0.302 176.343 176.300 -0.432 0.000 1.156 372 D CA -0.067 53.746 54.000 -0.313 0.000 0.896 372 D CB 0.517 41.240 40.800 -0.130 0.000 1.028 372 D HN 0.246 nan 8.370 nan 0.000 0.509 373 Y N 1.831 121.904 120.300 -0.379 0.000 2.616 373 Y HA 0.014 4.546 4.550 -0.032 0.000 0.296 373 Y C 1.684 177.407 175.900 -0.295 0.000 1.154 373 Y CA 0.204 57.980 58.100 -0.541 0.000 1.325 373 Y CB -0.177 37.583 38.460 -1.166 0.000 1.007 373 Y HN 0.402 nan 8.280 nan 0.000 0.542 374 N N -1.083 117.604 118.700 -0.022 0.000 2.467 374 N HA -0.062 4.659 4.740 -0.031 0.000 0.184 374 N C 1.640 177.160 175.510 0.018 0.000 1.106 374 N CA 1.120 54.198 53.050 0.046 0.000 0.892 374 N CB 0.181 38.733 38.487 0.108 0.000 0.969 374 N HN 0.403 nan 8.380 nan 0.000 0.454 375 S N -1.227 114.461 115.700 -0.020 0.000 2.631 375 S HA 0.091 4.543 4.470 -0.031 0.000 0.246 375 S C 0.602 175.195 174.600 -0.011 0.000 1.068 375 S CA -0.386 57.806 58.200 -0.014 0.000 0.995 375 S CB -0.305 62.881 63.200 -0.024 0.000 0.944 375 S HN -0.047 nan 8.310 nan 0.000 0.529 376 V N 0.762 120.658 119.914 -0.030 0.000 2.904 376 V HA 0.890 4.991 4.120 -0.031 0.000 0.305 376 V C 0.951 177.107 176.094 0.104 0.000 1.067 376 V CA -0.250 62.060 62.300 0.018 0.000 1.044 376 V CB 0.537 32.329 31.823 -0.052 0.000 1.050 376 V HN 0.324 nan 8.190 nan 0.000 0.475 377 G N 1.452 110.334 108.800 0.136 0.000 2.563 377 G HA2 0.267 4.208 3.960 -0.031 0.000 0.283 377 G HA3 0.267 4.208 3.960 -0.031 0.000 0.283 377 G C -0.212 174.804 174.900 0.193 0.000 1.309 377 G CA -0.776 44.402 45.100 0.130 0.000 1.022 377 G HN 0.910 nan 8.290 nan 0.000 0.501 378 N N -0.837 117.916 118.700 0.087 0.000 2.458 378 N HA 0.386 5.107 4.740 -0.031 0.000 0.258 378 N C 0.794 176.179 175.510 -0.208 0.000 1.219 378 N CA 0.948 53.996 53.050 -0.003 0.000 0.902 378 N CB 0.816 39.287 38.487 -0.027 0.000 1.076 378 N HN 0.614 nan 8.380 nan 0.000 0.455 379 G N 0.173 108.567 108.800 -0.677 0.000 2.543 379 G HA2 0.467 4.408 3.960 -0.031 0.000 0.290 379 G HA3 0.467 4.408 3.960 -0.031 0.000 0.290 379 G C 0.356 174.958 174.900 -0.496 0.000 1.310 379 G CA -0.404 44.000 45.100 -1.159 0.000 1.025 379 G HN 0.583 nan 8.290 nan 0.000 0.502 380 G N -1.564 107.010 108.800 -0.377 0.000 4.379 380 G HA2 0.575 4.517 3.960 -0.031 0.000 0.290 380 G HA3 0.575 4.517 3.960 -0.031 0.000 0.290 380 G C 0.789 175.595 174.900 -0.157 0.000 1.065 380 G CA 0.815 45.795 45.100 -0.199 0.000 0.833 380 G HN 1.817 nan 8.290 nan 0.000 0.512 381 G N -0.118 108.570 108.800 -0.186 0.000 2.566 381 G HA2 0.401 4.342 3.960 -0.031 0.000 0.280 381 G HA3 0.401 4.342 3.960 -0.031 0.000 0.280 381 G C 0.640 175.478 174.900 -0.104 0.000 1.225 381 G CA 0.600 45.612 45.100 -0.146 0.000 0.966 381 G HN 2.281 nan 8.290 nan 0.000 0.560 382 G N -2.197 106.549 108.800 -0.089 0.000 2.361 382 G HA2 0.428 4.369 3.960 -0.031 0.000 0.331 382 G HA3 0.428 4.369 3.960 -0.031 0.000 0.331 382 G C -0.384 174.483 174.900 -0.056 0.000 1.324 382 G CA 0.556 45.621 45.100 -0.058 0.000 0.984 382 G HN 1.362 nan 8.290 nan 0.000 0.586 383 N N 0.392 119.071 118.700 -0.035 0.000 2.291 383 N HA 0.143 4.864 4.740 -0.031 0.000 0.244 383 N C -0.175 175.325 175.510 -0.015 0.000 1.216 383 N CA -0.155 52.877 53.050 -0.029 0.000 0.879 383 N CB 1.055 39.527 38.487 -0.026 0.000 1.167 383 N HN 0.506 nan 8.380 nan 0.000 0.515 384 E N 0.813 121.010 120.200 -0.004 0.000 2.312 384 E HA 0.250 4.581 4.350 -0.031 0.000 0.259 384 E C 0.166 176.794 176.600 0.047 0.000 1.122 384 E CA -0.153 56.260 56.400 0.022 0.000 0.922 384 E CB 0.976 30.702 29.700 0.043 0.000 1.109 384 E HN -0.081 nan 8.360 nan 0.000 0.442 385 S N 0.012 115.769 115.700 0.095 0.000 2.560 385 S HA 0.233 4.684 4.470 -0.031 0.000 0.284 385 S C 0.447 175.165 174.600 0.196 0.000 1.327 385 S CA -0.101 58.207 58.200 0.180 0.000 1.055 385 S CB 0.583 63.942 63.200 0.265 0.000 0.868 385 S HN 0.534 nan 8.310 nan 0.000 0.506 386 G N 0.756 109.657 108.800 0.169 0.000 2.562 386 G HA2 0.520 4.461 3.960 -0.031 0.000 0.275 386 G HA3 0.520 4.461 3.960 -0.031 0.000 0.275 386 G C -0.341 174.607 174.900 0.080 0.000 1.196 386 G CA -0.310 44.726 45.100 -0.107 0.000 0.908 386 G HN 0.655 nan 8.290 nan 0.000 0.524 387 T N -1.166 113.318 114.554 -0.117 0.000 2.889 387 T HA 0.383 4.715 4.350 -0.031 0.000 0.315 387 T C 0.544 175.171 174.700 -0.123 0.000 1.291 387 T CA -0.510 61.378 62.100 -0.354 0.000 1.028 387 T CB 1.199 69.392 68.868 -1.125 0.000 1.235 387 T HN 0.800 nan 8.240 nan 0.000 0.491 388 I N 0.094 120.587 120.570 -0.129 0.000 3.914 388 I HA 0.490 4.641 4.170 -0.031 0.000 0.333 388 I C 0.222 176.279 176.117 -0.100 0.000 1.449 388 I CA -0.463 60.802 61.300 -0.058 0.000 1.135 388 I CB 0.027 38.013 38.000 -0.024 0.000 1.073 388 I HN 0.366 nan 8.210 nan 0.000 0.401 389 D N 2.617 122.915 120.400 -0.170 0.000 2.458 389 D HA -0.037 4.584 4.640 -0.031 0.000 0.243 389 D C 0.714 176.996 176.300 -0.030 0.000 1.146 389 D CA 0.766 54.717 54.000 -0.080 0.000 0.877 389 D CB 0.307 41.061 40.800 -0.078 0.000 1.176 389 D HN 0.278 nan 8.370 nan 0.000 0.461 390 N N 2.928 121.621 118.700 -0.012 0.000 2.716 390 N HA -0.228 4.494 4.740 -0.031 0.000 0.250 390 N C 0.826 176.346 175.510 0.016 0.000 1.033 390 N CA 1.280 54.331 53.050 0.000 0.000 0.727 390 N CB -1.035 37.468 38.487 0.026 0.000 0.950 390 N HN 0.831 nan 8.380 nan 0.000 0.541 391 G N -2.295 106.506 108.800 0.001 0.000 2.176 391 G HA2 -0.221 3.720 3.960 -0.031 0.000 0.253 391 G HA3 -0.221 3.720 3.960 -0.031 0.000 0.253 391 G C 0.336 175.297 174.900 0.101 0.000 0.979 391 G CA 0.879 46.021 45.100 0.071 0.000 0.641 391 G HN 1.084 nan 8.290 nan 0.000 0.530 392 A N -0.726 122.125 122.820 0.052 0.000 2.425 392 A HA 0.655 4.957 4.320 -0.031 0.000 0.242 392 A C 1.763 179.390 177.584 0.073 0.000 1.077 392 A CA 1.808 53.879 52.037 0.056 0.000 0.781 392 A CB -0.014 19.013 19.000 0.046 0.000 1.020 392 A HN 1.662 nan 8.150 nan 0.000 0.494 393 T N 0.256 114.845 114.554 0.058 0.000 12.892 393 T HA -0.370 3.961 4.350 -0.031 0.000 0.418 393 T C 1.417 176.168 174.700 0.084 0.000 1.450 393 T CA 2.781 64.966 62.100 0.141 0.000 2.382 393 T CB -2.377 66.636 68.868 0.242 0.000 2.816 393 T HN 1.435 nan 8.240 nan 0.000 0.702 394 I N 0.368 121.031 120.570 0.154 0.000 2.286 394 I HA -0.093 4.058 4.170 -0.031 0.000 0.248 394 I C 2.296 178.612 176.117 0.331 0.000 1.115 394 I CA 2.114 63.568 61.300 0.256 0.000 1.392 394 I CB -0.892 37.251 38.000 0.239 0.000 1.065 394 I HN 0.338 nan 8.210 nan 0.000 0.418 395 T N 0.853 115.576 114.554 0.282 0.000 2.732 395 T HA -0.073 4.258 4.350 -0.031 0.000 0.261 395 T C 1.714 176.457 174.700 0.071 0.000 1.040 395 T CA 1.697 63.913 62.100 0.195 0.000 1.145 395 T CB -0.220 68.781 68.868 0.221 0.000 0.866 395 T HN 0.374 nan 8.240 nan 0.000 0.427 396 E N 1.784 121.921 120.200 -0.106 0.000 2.085 396 E HA -0.151 4.181 4.350 -0.031 0.000 0.194 396 E C 2.245 178.726 176.600 -0.198 0.000 0.994 396 E CA 1.311 57.485 56.400 -0.377 0.000 0.801 396 E CB -0.493 28.246 29.700 -1.602 0.000 0.743 396 E HN 0.684 nan 8.360 nan 0.000 0.453 397 M N -0.783 118.743 119.600 -0.124 0.000 2.175 397 M HA -0.053 4.408 4.480 -0.031 0.000 0.264 397 M C 1.931 178.346 176.300 0.190 0.000 1.063 397 M CA 1.325 56.706 55.300 0.136 0.000 1.119 397 M CB -0.262 32.496 32.600 0.263 0.000 1.377 397 M HN -0.040 nan 8.290 nan 0.000 0.415 398 V N 0.838 120.840 119.914 0.148 0.000 2.358 398 V HA -0.224 3.877 4.120 -0.031 0.000 0.246 398 V C 2.415 178.478 176.094 -0.053 0.000 1.047 398 V CA 2.027 64.346 62.300 0.032 0.000 1.035 398 V CB -1.065 30.690 31.823 -0.113 0.000 0.658 398 V HN 0.554 nan 8.190 nan 0.000 0.452 399 F N 0.608 120.478 119.950 -0.133 0.000 2.095 399 F HA -0.188 4.320 4.527 -0.032 0.000 0.298 399 F C 2.033 177.770 175.800 -0.106 0.000 1.104 399 F CA 1.771 59.704 58.000 -0.112 0.000 1.232 399 F CB -0.319 38.700 39.000 0.032 0.000 0.987 399 F HN 0.021 nan 8.300 nan 0.000 0.475 400 L N -0.207 120.912 121.223 -0.173 0.000 2.141 400 L HA -0.125 4.197 4.340 -0.031 0.000 0.209 400 L C 2.755 179.538 176.870 -0.144 0.000 1.094 400 L CA 0.897 55.578 54.840 -0.265 0.000 0.763 400 L CB -1.158 40.913 42.059 0.019 0.000 0.908 400 L HN 0.281 nan 8.230 nan 0.000 0.437 401 A N 0.231 123.011 122.820 -0.066 0.000 1.902 401 A HA -0.255 4.046 4.320 -0.031 0.000 0.217 401 A C 2.198 179.694 177.584 -0.146 0.000 1.181 401 A CA 1.930 53.933 52.037 -0.056 0.000 0.623 401 A CB -0.387 18.508 19.000 -0.175 0.000 0.818 401 A HN 0.391 nan 8.150 nan 0.000 0.443 402 E N -0.081 119.962 120.200 -0.260 0.000 2.072 402 E HA -0.103 4.228 4.350 -0.031 0.000 0.191 402 E C 1.756 178.190 176.600 -0.277 0.000 0.985 402 E CA 1.503 57.742 56.400 -0.269 0.000 0.801 402 E CB -0.370 29.166 29.700 -0.273 0.000 0.750 402 E HN 0.232 nan 8.360 nan 0.000 0.452 403 V N 0.534 120.202 119.914 -0.410 0.000 2.343 403 V HA -0.238 3.863 4.120 -0.031 0.000 0.247 403 V C 2.124 178.131 176.094 -0.145 0.000 1.051 403 V CA 1.985 64.040 62.300 -0.409 0.000 1.036 403 V CB -0.789 30.570 31.823 -0.772 0.000 0.654 403 V HN 0.406 nan 8.190 nan 0.000 0.451 404 Y N 1.423 121.634 120.300 -0.149 0.000 2.145 404 Y HA -0.250 4.281 4.550 -0.031 0.000 0.286 404 Y C 2.600 178.471 175.900 -0.048 0.000 1.145 404 Y CA 2.167 60.263 58.100 -0.007 0.000 1.148 404 Y CB -0.368 38.103 38.460 0.019 0.000 0.981 404 Y HN 0.181 nan 8.280 nan 0.000 0.507 405 K N -0.748 119.501 120.400 -0.253 0.000 2.063 405 K HA -0.160 4.141 4.320 -0.031 0.000 0.208 405 K C 2.249 178.691 176.600 -0.264 0.000 1.048 405 K CA 1.792 57.894 56.287 -0.308 0.000 0.928 405 K CB -0.260 32.127 32.500 -0.189 0.000 0.713 405 K HN 0.281 nan 8.250 nan 0.000 0.442 406 S N -1.127 114.453 115.700 -0.200 0.000 2.406 406 S HA 0.026 4.477 4.470 -0.031 0.000 0.224 406 S C 1.553 176.077 174.600 -0.126 0.000 1.030 406 S CA 1.022 59.132 58.200 -0.149 0.000 0.958 406 S CB 0.497 63.616 63.200 -0.136 0.000 0.811 406 S HN 0.609 nan 8.310 nan 0.000 0.489 407 G N -0.869 107.862 108.800 -0.114 0.000 2.833 407 G HA2 0.430 4.371 3.960 -0.031 0.000 0.214 407 G HA3 0.430 4.371 3.960 -0.031 0.000 0.214 407 G C 0.891 175.770 174.900 -0.036 0.000 1.075 407 G CA 0.392 45.463 45.100 -0.047 0.000 0.799 407 G HN 0.728 nan 8.290 nan 0.000 0.541 408 G N 0.260 108.987 108.800 -0.122 0.000 2.162 408 G HA2 -0.322 3.619 3.960 -0.031 0.000 0.260 408 G HA3 -0.322 3.619 3.960 -0.031 0.000 0.260 408 G C 0.292 175.297 174.900 0.175 0.000 0.976 408 G CA 0.254 45.284 45.100 -0.117 0.000 0.655 408 G HN 0.601 nan 8.290 nan 0.000 0.533 409 N N 1.373 120.230 118.700 0.261 0.000 2.405 409 N HA 0.281 5.002 4.740 -0.031 0.000 0.260 409 N C 1.865 177.475 175.510 0.168 0.000 1.152 409 N CA 0.787 53.933 53.050 0.160 0.000 0.948 409 N CB 0.830 39.328 38.487 0.020 0.000 1.111 409 N HN 0.417 nan 8.380 nan 0.000 0.485 410 T N 1.076 115.671 114.554 0.069 0.000 3.007 410 T HA -0.174 4.157 4.350 -0.031 0.000 0.270 410 T C 1.591 176.163 174.700 -0.213 0.000 1.107 410 T CA 1.058 63.094 62.100 -0.107 0.000 1.118 410 T CB -0.101 68.730 68.868 -0.061 0.000 0.889 410 T HN 0.685 nan 8.240 nan 0.000 0.506 411 K N 0.459 120.709 120.400 -0.249 0.000 2.147 411 K HA -0.159 4.143 4.320 -0.031 0.000 0.205 411 K C 1.712 178.177 176.600 -0.224 0.000 1.049 411 K CA 1.318 57.439 56.287 -0.278 0.000 0.936 411 K CB -0.704 31.581 32.500 -0.358 0.000 0.722 411 K HN 0.510 nan 8.250 nan 0.000 0.446 412 Y N 1.044 121.310 120.300 -0.057 0.000 2.243 412 Y HA 0.003 4.534 4.550 -0.031 0.000 0.293 412 Y C 2.865 178.669 175.900 -0.160 0.000 1.124 412 Y CA 0.624 58.699 58.100 -0.043 0.000 1.159 412 Y CB -0.125 38.346 38.460 0.019 0.000 1.008 412 Y HN 0.017 nan 8.280 nan 0.000 0.527 413 R N 0.962 121.255 120.500 -0.344 0.000 2.096 413 R HA -0.214 4.107 4.340 -0.031 0.000 0.240 413 R C 1.361 177.501 176.300 -0.267 0.000 1.139 413 R CA 2.360 58.082 56.100 -0.630 0.000 0.952 413 R CB -0.330 29.207 30.300 -1.272 0.000 0.854 413 R HN 0.286 nan 8.270 nan 0.000 0.436 414 D N 0.152 120.439 120.400 -0.188 0.000 2.144 414 D HA -0.122 4.500 4.640 -0.031 0.000 0.199 414 D C 1.747 178.048 176.300 0.002 0.000 0.984 414 D CA 1.470 55.421 54.000 -0.081 0.000 0.834 414 D CB -0.307 40.445 40.800 -0.079 0.000 0.955 414 D HN 0.415 nan 8.370 nan 0.000 0.465 415 A N 0.616 123.460 122.820 0.040 0.000 1.902 415 A HA -0.140 4.161 4.320 -0.031 0.000 0.217 415 A C 2.521 180.228 177.584 0.206 0.000 1.181 415 A CA 1.233 53.344 52.037 0.123 0.000 0.623 415 A CB -0.752 18.377 19.000 0.216 0.000 0.818 415 A HN 0.149 nan 8.150 nan 0.000 0.443 416 V N 0.041 120.069 119.914 0.190 0.000 2.343 416 V HA -0.282 3.820 4.120 -0.031 0.000 0.247 416 V C 2.633 178.890 176.094 0.273 0.000 1.051 416 V CA 2.259 64.705 62.300 0.243 0.000 1.036 416 V CB -0.848 31.076 31.823 0.168 0.000 0.654 416 V HN 0.531 nan 8.190 nan 0.000 0.451 417 R N 0.111 120.719 120.500 0.180 0.000 2.081 417 R HA -0.163 4.159 4.340 -0.031 0.000 0.235 417 R C 2.412 178.883 176.300 0.286 0.000 1.131 417 R CA 1.511 57.792 56.100 0.301 0.000 0.960 417 R CB -0.343 30.058 30.300 0.168 0.000 0.856 417 R HN 0.499 nan 8.270 nan 0.000 0.436 418 K N 0.227 120.743 120.400 0.193 0.000 2.097 418 K HA -0.070 4.231 4.320 -0.031 0.000 0.206 418 K C 2.155 178.894 176.600 0.231 0.000 1.049 418 K CA 1.269 57.657 56.287 0.169 0.000 0.933 418 K CB -0.098 32.450 32.500 0.080 0.000 0.717 418 K HN 0.153 nan 8.250 nan 0.000 0.442 419 A N 1.555 124.539 122.820 0.275 0.000 1.898 419 A HA -0.079 4.223 4.320 -0.031 0.000 0.216 419 A C 2.373 180.151 177.584 0.323 0.000 1.181 419 A CA 1.732 53.978 52.037 0.349 0.000 0.620 419 A CB -0.582 18.695 19.000 0.462 0.000 0.819 419 A HN 0.317 nan 8.150 nan 0.000 0.442 420 A N 0.080 123.052 122.820 0.254 0.000 1.898 420 A HA -0.164 4.137 4.320 -0.031 0.000 0.216 420 A C 1.922 179.587 177.584 0.135 0.000 1.181 420 A CA 1.849 53.922 52.037 0.059 0.000 0.620 420 A CB -0.621 18.312 19.000 -0.110 0.000 0.819 420 A HN 0.512 nan 8.150 nan 0.000 0.442 421 N N -0.860 117.985 118.700 0.242 0.000 2.120 421 N HA -0.139 4.582 4.740 -0.031 0.000 0.188 421 N C 1.352 176.950 175.510 0.146 0.000 1.024 421 N CA 1.477 54.646 53.050 0.198 0.000 0.852 421 N CB -0.592 38.014 38.487 0.197 0.000 1.003 421 N HN 0.556 nan 8.380 nan 0.000 0.424 422 F N 1.344 121.339 119.950 0.075 0.000 2.065 422 F HA -0.154 4.355 4.527 -0.029 0.000 0.298 422 F C 1.915 177.702 175.800 -0.022 0.000 1.112 422 F CA 1.329 59.365 58.000 0.060 0.000 1.212 422 F CB -0.330 38.730 39.000 0.100 0.000 0.975 422 F HN -0.017 nan 8.300 nan 0.000 0.476 423 L N -0.400 120.788 121.223 -0.058 0.000 2.017 423 L HA -0.235 4.087 4.340 -0.031 0.000 0.208 423 L C 2.382 179.067 176.870 -0.309 0.000 1.073 423 L CA 1.202 55.905 54.840 -0.229 0.000 0.745 423 L CB -0.899 41.124 42.059 -0.060 0.000 0.894 423 L HN 0.081 nan 8.230 nan 0.000 0.432 424 V N -0.086 119.723 119.914 -0.174 0.000 2.358 424 V HA -0.238 3.864 4.120 -0.031 0.000 0.246 424 V C 2.181 178.125 176.094 -0.251 0.000 1.047 424 V CA 1.663 63.878 62.300 -0.142 0.000 1.035 424 V CB -0.692 31.137 31.823 0.009 0.000 0.658 424 V HN 0.474 nan 8.190 nan 0.000 0.452 425 N N 0.887 119.416 118.700 -0.285 0.000 2.223 425 N HA -0.138 4.584 4.740 -0.031 0.000 0.185 425 N C 2.086 177.102 175.510 -0.824 0.000 1.016 425 N CA 1.788 54.625 53.050 -0.355 0.000 0.863 425 N CB -0.404 37.984 38.487 -0.165 0.000 0.983 425 N HN 0.656 nan 8.380 nan 0.000 0.429 426 S N -0.410 114.596 115.700 -1.157 0.000 2.481 426 S HA -0.075 4.376 4.470 -0.031 0.000 0.231 426 S C 0.918 174.956 174.600 -0.936 0.000 0.996 426 S CA 0.051 57.248 58.200 -1.672 0.000 0.942 426 S CB -0.084 62.360 63.200 -1.260 0.000 0.768 426 S HN 0.332 nan 8.310 nan 0.000 0.520 427 Q N 0.554 120.007 119.800 -0.579 0.000 2.296 427 Q HA 0.245 4.566 4.340 -0.031 0.000 0.262 427 Q C -1.101 174.746 176.000 -0.254 0.000 0.981 427 Q CA -0.578 55.028 55.803 -0.329 0.000 0.905 427 Q CB 0.345 28.958 28.738 -0.209 0.000 1.186 427 Q HN 0.536 nan 8.270 nan 0.000 0.399 428 Y N 0.952 121.132 120.300 -0.199 0.000 2.385 428 Y HA -0.124 4.411 4.550 -0.026 0.000 0.346 428 Y C 1.915 177.770 175.900 -0.075 0.000 1.270 428 Y CA 0.715 58.742 58.100 -0.122 0.000 1.472 428 Y CB 0.730 39.117 38.460 -0.121 0.000 1.354 428 Y HN 0.870 nan 8.280 nan 0.000 0.611 429 S N -1.321 114.467 115.700 0.148 0.000 2.420 429 S HA -0.237 4.214 4.470 -0.031 0.000 0.237 429 S C 1.629 176.301 174.600 0.120 0.000 1.023 429 S CA 1.675 59.936 58.200 0.101 0.000 0.991 429 S CB -1.162 62.094 63.200 0.093 0.000 0.792 429 S HN 0.886 nan 8.310 nan 0.000 0.488 430 T N -2.878 111.761 114.554 0.141 0.000 3.118 430 T HA 0.463 4.795 4.350 -0.031 0.000 0.260 430 T C 1.684 176.534 174.700 0.250 0.000 1.139 430 T CA 0.828 63.048 62.100 0.200 0.000 1.085 430 T CB -0.342 68.614 68.868 0.146 0.000 0.934 430 T HN 1.236 nan 8.240 nan 0.000 0.518 431 G N 1.089 109.965 108.800 0.127 0.000 2.213 431 G HA2 -0.031 3.911 3.960 -0.031 0.000 0.236 431 G HA3 -0.031 3.911 3.960 -0.031 0.000 0.236 431 G C 0.352 175.174 174.900 -0.130 0.000 0.991 431 G CA -0.162 44.979 45.100 0.068 0.000 0.629 431 G HN 1.161 nan 8.290 nan 0.000 0.517 432 A N 0.516 123.130 122.820 -0.343 0.000 2.498 432 A HA 0.616 4.917 4.320 -0.031 0.000 0.239 432 A C 0.441 177.879 177.584 -0.243 0.000 1.068 432 A CA 0.428 52.054 52.037 -0.685 0.000 0.766 432 A CB 0.208 18.683 19.000 -0.875 0.000 1.003 432 A HN 0.923 nan 8.150 nan 0.000 0.497 433 L N 4.789 125.818 121.223 -0.324 0.000 2.287 433 L HA 0.405 4.727 4.340 -0.031 0.000 0.287 433 L C -2.023 174.760 176.870 -0.146 0.000 1.022 433 L CA -2.017 52.692 54.840 -0.218 0.000 0.814 433 L CB 1.958 43.866 42.059 -0.253 0.000 1.217 433 L HN 0.550 nan 8.230 nan 0.000 0.420 434 P HA 0.065 nan 4.420 nan 0.000 0.276 434 P C -0.192 177.126 177.300 0.029 0.000 1.252 434 P CA -0.460 62.677 63.100 0.062 0.000 0.802 434 P CB 1.288 33.071 31.700 0.138 0.000 1.035 435 Q N 0.196 120.048 119.800 0.087 0.000 2.079 435 Q HA -0.027 4.294 4.340 -0.031 0.000 0.200 435 Q C -0.298 175.701 176.000 -0.002 0.000 0.974 435 Q CA 1.331 57.177 55.803 0.071 0.000 0.840 435 Q CB -0.021 28.842 28.738 0.208 0.000 0.898 435 Q HN 0.442 nan 8.270 nan 0.000 0.430 436 F N -0.931 119.068 119.950 0.081 0.000 2.563 436 F HA 0.451 4.958 4.527 -0.032 0.000 0.316 436 F C -0.987 174.925 175.800 0.186 0.000 1.076 436 F CA -0.973 57.107 58.000 0.134 0.000 0.921 436 F CB 1.887 40.912 39.000 0.041 0.000 1.209 436 F HN -0.079 nan 8.300 nan 0.000 0.462 437 Y N 3.359 123.832 120.300 0.288 0.000 2.482 437 Y HA 0.444 4.976 4.550 -0.031 0.000 0.334 437 Y C -2.796 173.257 175.900 0.256 0.000 1.091 437 Y CA -2.432 55.749 58.100 0.135 0.000 1.027 437 Y CB 2.235 40.614 38.460 -0.135 0.000 1.306 437 Y HN 0.303 nan 8.280 nan 0.000 0.446 438 P HA -0.008 nan 4.420 nan 0.000 0.267 438 P C -0.611 176.499 177.300 -0.317 0.000 1.195 438 P CA 0.409 62.972 63.100 -0.895 0.000 0.773 438 P CB 0.576 31.959 31.700 -0.529 0.000 0.837 439 L N 2.688 123.757 121.223 -0.256 0.000 2.499 439 L HA -0.014 4.308 4.340 -0.031 0.000 0.273 439 L C 1.529 178.349 176.870 -0.084 0.000 1.195 439 L CA 0.679 55.482 54.840 -0.063 0.000 0.882 439 L CB -0.092 41.953 42.059 -0.024 0.000 1.133 439 L HN 0.435 nan 8.230 nan 0.000 0.483 440 K N 2.048 122.398 120.400 -0.083 0.000 2.353 440 K HA 0.259 4.561 4.320 -0.031 0.000 0.195 440 K C 0.706 177.217 176.600 -0.150 0.000 1.031 440 K CA 0.300 56.501 56.287 -0.144 0.000 1.079 440 K CB 0.669 33.019 32.500 -0.249 0.000 0.857 440 K HN 0.890 nan 8.250 nan 0.000 0.535 441 G N 0.657 109.381 108.800 -0.127 0.000 2.746 441 G HA2 0.113 4.055 3.960 -0.031 0.000 0.685 441 G HA3 0.113 4.055 3.960 -0.031 0.000 0.685 441 G C 0.227 175.014 174.900 -0.188 0.000 1.350 441 G CA -0.603 44.422 45.100 -0.125 0.000 0.837 441 G HN 0.530 nan 8.290 nan 0.000 0.564 442 G N -0.566 108.138 108.800 -0.160 0.000 2.601 442 G HA2 0.096 4.038 3.960 -0.031 0.000 0.252 442 G HA3 0.096 4.038 3.960 -0.031 0.000 0.252 442 G C 0.874 175.602 174.900 -0.287 0.000 1.294 442 G CA 1.735 46.731 45.100 -0.173 0.000 0.912 442 G HN 2.540 nan 8.290 nan 0.000 0.574 443 Y N -0.224 119.960 120.300 -0.193 0.000 2.421 443 Y HA 0.163 4.693 4.550 -0.033 0.000 0.292 443 Y C 2.772 178.564 175.900 -0.180 0.000 1.136 443 Y CA 1.619 59.570 58.100 -0.248 0.000 1.255 443 Y CB -0.872 37.597 38.460 0.016 0.000 0.991 443 Y HN 0.608 nan 8.280 nan 0.000 0.552 444 S N -0.146 115.226 115.700 -0.546 0.000 2.442 444 S HA -0.181 4.271 4.470 -0.031 0.000 0.236 444 S C 1.043 175.628 174.600 -0.025 0.000 1.007 444 S CA 1.221 59.301 58.200 -0.199 0.000 0.965 444 S CB -0.337 62.761 63.200 -0.170 0.000 0.773 444 S HN 0.492 nan 8.310 nan 0.000 0.504 445 D N 0.727 121.052 120.400 -0.125 0.000 2.317 445 D HA 0.027 4.648 4.640 -0.031 0.000 0.211 445 D C 0.524 176.875 176.300 0.085 0.000 0.966 445 D CA 0.593 54.601 54.000 0.013 0.000 0.876 445 D CB -0.232 40.558 40.800 -0.017 0.000 0.927 445 D HN 0.430 nan 8.370 nan 0.000 0.519 446 H N 0.430 119.550 119.070 0.084 0.000 2.745 446 H HA 0.351 4.889 4.556 -0.030 0.000 0.373 446 H C 0.482 175.776 175.328 -0.057 0.000 1.226 446 H CA -0.720 55.336 56.048 0.013 0.000 1.435 446 H CB 0.218 30.020 29.762 0.066 0.000 1.461 446 H HN -0.088 nan 8.280 nan 0.000 0.616 447 A N 2.062 124.854 122.820 -0.046 0.000 2.545 447 A HA 0.163 4.464 4.320 -0.031 0.000 0.253 447 A C 0.170 177.574 177.584 -0.299 0.000 1.074 447 A CA 0.191 52.034 52.037 -0.323 0.000 0.760 447 A CB -0.384 18.270 19.000 -0.577 0.000 1.005 447 A HN 0.619 nan 8.150 nan 0.000 0.506 448 T N 4.236 118.573 114.554 -0.362 0.000 2.893 448 T HA 0.397 4.728 4.350 -0.031 0.000 0.324 448 T C 0.162 174.663 174.700 -0.333 0.000 1.082 448 T CA -0.038 61.939 62.100 -0.205 0.000 0.983 448 T CB -0.041 68.801 68.868 -0.043 0.000 1.005 448 T HN 0.439 nan 8.240 nan 0.000 0.475 449 F N 1.149 121.098 119.950 -0.002 0.000 2.512 449 F HA 0.165 4.671 4.527 -0.036 0.000 0.296 449 F C 1.577 177.301 175.800 -0.126 0.000 1.110 449 F CA -0.657 57.290 58.000 -0.089 0.000 1.446 449 F CB -0.473 38.495 39.000 -0.053 0.000 1.092 449 F HN 0.385 nan 8.300 nan 0.000 0.554 450 N N 1.300 120.044 118.700 0.074 0.000 2.225 450 N HA -0.140 4.581 4.740 -0.031 0.000 0.257 450 N C -0.101 175.363 175.510 -0.075 0.000 1.252 450 N CA 0.845 53.901 53.050 0.009 0.000 0.833 450 N CB -0.027 38.496 38.487 0.060 0.000 1.068 450 N HN 0.112 nan 8.380 nan 0.000 0.468 451 D N 1.977 122.303 120.400 -0.124 0.000 2.837 451 D HA -0.239 4.382 4.640 -0.031 0.000 0.230 451 D C -0.404 175.698 176.300 -0.330 0.000 1.152 451 D CA 0.755 54.646 54.000 -0.182 0.000 0.736 451 D CB -1.383 39.354 40.800 -0.105 0.000 1.084 451 D HN 0.776 nan 8.370 nan 0.000 0.429 452 N N -2.358 116.086 118.700 -0.427 0.000 2.681 452 N HA -0.231 4.490 4.740 -0.031 0.000 0.250 452 N C 1.408 176.572 175.510 -0.577 0.000 1.133 452 N CA 1.197 53.803 53.050 -0.739 0.000 0.732 452 N CB -1.382 36.157 38.487 -1.581 0.000 1.107 452 N HN 0.612 nan 8.380 nan 0.000 0.559 453 G N 0.989 109.600 108.800 -0.316 0.000 2.552 453 G HA2 -0.265 3.677 3.960 -0.031 0.000 0.216 453 G HA3 -0.265 3.677 3.960 -0.031 0.000 0.216 453 G C 1.472 176.239 174.900 -0.221 0.000 1.240 453 G CA 1.233 46.193 45.100 -0.233 0.000 0.796 453 G HN 0.438 nan 8.290 nan 0.000 0.568 454 M N 0.727 120.194 119.600 -0.221 0.000 2.117 454 M HA 0.086 4.547 4.480 -0.031 0.000 0.262 454 M C 2.750 178.917 176.300 -0.221 0.000 1.065 454 M CA 1.843 56.992 55.300 -0.252 0.000 1.114 454 M CB -0.081 32.261 32.600 -0.429 0.000 1.361 454 M HN 0.277 nan 8.290 nan 0.000 0.408 455 A N -0.403 122.332 122.820 -0.142 0.000 1.902 455 A HA -0.174 4.128 4.320 -0.031 0.000 0.217 455 A C 1.722 179.273 177.584 -0.055 0.000 1.181 455 A CA 1.371 53.309 52.037 -0.164 0.000 0.623 455 A CB -1.066 17.893 19.000 -0.068 0.000 0.818 455 A HN 0.655 nan 8.150 nan 0.000 0.443 456 Y N -0.462 119.635 120.300 -0.338 0.000 2.395 456 Y HA 0.151 4.682 4.550 -0.032 0.000 0.293 456 Y C 2.868 178.589 175.900 -0.299 0.000 1.123 456 Y CA -0.123 57.712 58.100 -0.442 0.000 1.227 456 Y CB -1.169 36.692 38.460 -0.999 0.000 1.012 456 Y HN 0.341 nan 8.280 nan 0.000 0.552 457 A N 0.278 123.032 122.820 -0.110 0.000 1.902 457 A HA -0.147 4.154 4.320 -0.031 0.000 0.217 457 A C 2.319 179.828 177.584 -0.125 0.000 1.181 457 A CA 1.448 53.432 52.037 -0.089 0.000 0.623 457 A CB -1.075 17.858 19.000 -0.112 0.000 0.818 457 A HN 0.424 nan 8.150 nan 0.000 0.443 458 L N -0.771 120.305 121.223 -0.244 0.000 2.141 458 L HA -0.142 4.179 4.340 -0.031 0.000 0.209 458 L C 2.730 179.565 176.870 -0.059 0.000 1.094 458 L CA 1.590 56.235 54.840 -0.324 0.000 0.763 458 L CB -0.867 40.663 42.059 -0.881 0.000 0.908 458 L HN 0.340 nan 8.230 nan 0.000 0.437 459 T N -0.467 114.116 114.554 0.050 0.000 2.708 459 T HA -0.155 4.176 4.350 -0.031 0.000 0.266 459 T C 2.043 176.858 174.700 0.192 0.000 1.037 459 T CA 1.340 63.601 62.100 0.268 0.000 1.146 459 T CB -0.216 68.745 68.868 0.154 0.000 0.865 459 T HN 0.051 nan 8.240 nan 0.000 0.435 460 V N 1.633 121.608 119.914 0.102 0.000 2.255 460 V HA -0.149 3.953 4.120 -0.031 0.000 0.247 460 V C 2.510 178.555 176.094 -0.081 0.000 1.051 460 V CA 1.600 63.950 62.300 0.083 0.000 1.018 460 V CB -0.712 31.179 31.823 0.113 0.000 0.641 460 V HN 0.441 nan 8.190 nan 0.000 0.445 461 L N -0.034 121.101 121.223 -0.146 0.000 2.131 461 L HA -0.209 4.112 4.340 -0.031 0.000 0.210 461 L C 2.301 179.128 176.870 -0.071 0.000 1.092 461 L CA 1.997 56.661 54.840 -0.294 0.000 0.759 461 L CB -0.602 41.310 42.059 -0.244 0.000 0.903 461 L HN 0.439 nan 8.230 nan 0.000 0.435 462 D N -0.187 120.296 120.400 0.139 0.000 2.123 462 D HA -0.182 4.439 4.640 -0.031 0.000 0.200 462 D C 2.102 178.560 176.300 0.262 0.000 0.976 462 D CA 1.155 55.299 54.000 0.240 0.000 0.831 462 D CB -0.036 40.991 40.800 0.378 0.000 0.974 462 D HN 0.193 nan 8.370 nan 0.000 0.469 463 F N 0.589 120.598 119.950 0.098 0.000 2.134 463 F HA -0.110 4.398 4.527 -0.032 0.000 0.299 463 F C 2.517 178.419 175.800 0.170 0.000 1.097 463 F CA 0.913 59.021 58.000 0.181 0.000 1.264 463 F CB -0.197 38.994 39.000 0.318 0.000 1.001 463 F HN 0.028 nan 8.300 nan 0.000 0.479 464 A N 0.091 122.940 122.820 0.049 0.000 1.877 464 A HA -0.158 4.144 4.320 -0.031 0.000 0.216 464 A C 2.338 179.999 177.584 0.129 0.000 1.186 464 A CA 1.733 53.690 52.037 -0.133 0.000 0.620 464 A CB -1.311 17.218 19.000 -0.786 0.000 0.822 464 A HN 0.330 nan 8.150 nan 0.000 0.443 465 A N -0.288 122.608 122.820 0.126 0.000 1.978 465 A HA -0.157 4.144 4.320 -0.031 0.000 0.220 465 A C 1.695 179.345 177.584 0.111 0.000 1.170 465 A CA 1.601 53.731 52.037 0.155 0.000 0.636 465 A CB -0.440 18.646 19.000 0.142 0.000 0.810 465 A HN 0.559 nan 8.150 nan 0.000 0.448 466 N N -0.777 117.981 118.700 0.096 0.000 2.235 466 N HA 0.062 4.783 4.740 -0.031 0.000 0.209 466 N C -0.384 175.167 175.510 0.069 0.000 1.122 466 N CA 0.104 53.183 53.050 0.049 0.000 0.845 466 N CB 0.281 38.753 38.487 -0.025 0.000 1.004 466 N HN 0.391 nan 8.380 nan 0.000 0.499 467 K N 0.875 121.368 120.400 0.155 0.000 3.069 467 K HA -0.182 4.119 4.320 -0.031 0.000 0.267 467 K C -0.569 176.132 176.600 0.168 0.000 1.082 467 K CA 0.583 56.987 56.287 0.196 0.000 0.782 467 K CB -0.759 31.824 32.500 0.138 0.000 1.230 467 K HN 0.325 nan 8.250 nan 0.000 0.488 468 R N 0.112 120.718 120.500 0.177 0.000 2.410 468 R HA 0.404 4.725 4.340 -0.031 0.000 0.288 468 R C 0.445 176.892 176.300 0.245 0.000 1.051 468 R CA 0.095 56.263 56.100 0.112 0.000 1.021 468 R CB 0.876 31.091 30.300 -0.142 0.000 1.032 468 R HN 0.262 nan 8.270 nan 0.000 0.481 469 A N 4.214 127.109 122.820 0.125 0.000 2.561 469 A HA 0.081 4.383 4.320 -0.031 0.000 0.234 469 A C -1.473 176.102 177.584 -0.014 0.000 1.055 469 A CA -0.782 51.277 52.037 0.037 0.000 0.756 469 A CB -0.098 18.900 19.000 -0.003 0.000 0.986 469 A HN 0.598 nan 8.150 nan 0.000 0.505 470 P HA 0.116 nan 4.420 nan 0.000 0.257 470 P C -0.179 176.920 177.300 -0.335 0.000 1.325 470 P CA 0.407 63.280 63.100 -0.377 0.000 0.850 470 P CB -0.034 31.371 31.700 -0.491 0.000 1.324 471 F N 1.250 121.299 119.950 0.164 0.000 2.660 471 F HA 0.121 4.630 4.527 -0.030 0.000 0.297 471 F C 1.147 177.063 175.800 0.193 0.000 1.132 471 F CA -0.333 57.798 58.000 0.218 0.000 1.372 471 F CB -0.392 38.837 39.000 0.382 0.000 1.003 471 F HN -0.058 nan 8.300 nan 0.000 0.524 472 D N -1.211 119.316 120.400 0.212 0.000 2.427 472 D HA 0.032 4.653 4.640 -0.031 0.000 0.224 472 D C 0.827 177.190 176.300 0.106 0.000 1.157 472 D CA 0.132 54.225 54.000 0.155 0.000 0.828 472 D CB -0.915 39.943 40.800 0.097 0.000 0.974 472 D HN 0.233 nan 8.370 nan 0.000 0.498 473 T N -1.744 112.881 114.554 0.118 0.000 2.924 473 T HA 0.166 4.498 4.350 -0.031 0.000 0.301 473 T C 0.814 175.599 174.700 0.141 0.000 1.120 473 T CA -0.232 61.927 62.100 0.099 0.000 0.940 473 T CB 0.658 69.593 68.868 0.111 0.000 1.591 473 T HN -0.045 nan 8.240 nan 0.000 0.578 474 D N -0.255 120.245 120.400 0.167 0.000 2.325 474 D HA 0.026 4.647 4.640 -0.031 0.000 0.234 474 D C 1.656 178.014 176.300 0.096 0.000 1.122 474 D CA -0.210 53.873 54.000 0.139 0.000 0.850 474 D CB -0.563 40.313 40.800 0.126 0.000 0.921 474 D HN 0.275 nan 8.370 nan 0.000 0.513 475 V N -0.557 119.387 119.914 0.050 0.000 2.392 475 V HA -0.044 4.057 4.120 -0.031 0.000 0.249 475 V C -0.112 175.770 176.094 -0.354 0.000 1.059 475 V CA 1.264 63.411 62.300 -0.254 0.000 1.051 475 V CB -0.353 31.217 31.823 -0.422 0.000 0.658 475 V HN 0.048 nan 8.190 nan 0.000 0.455 476 F N 0.032 120.098 119.950 0.193 0.000 2.546 476 F HA 0.623 5.132 4.527 -0.030 0.000 0.320 476 F C 0.513 176.367 175.800 0.091 0.000 1.076 476 F CA -0.665 57.430 58.000 0.159 0.000 0.928 476 F CB 1.581 40.727 39.000 0.243 0.000 1.189 476 F HN 0.042 nan 8.300 nan 0.000 0.465 477 S N -0.067 115.784 115.700 0.253 0.000 2.707 477 S HA 0.297 4.748 4.470 -0.031 0.000 0.276 477 S C 0.460 175.096 174.600 0.060 0.000 1.179 477 S CA -0.625 57.645 58.200 0.117 0.000 0.992 477 S CB 1.124 64.362 63.200 0.063 0.000 1.030 477 S HN 0.538 nan 8.310 nan 0.000 0.554 478 D N 1.001 121.418 120.400 0.029 0.000 2.117 478 D HA -0.084 4.537 4.640 -0.031 0.000 0.197 478 D C 1.542 177.804 176.300 -0.062 0.000 0.987 478 D CA 1.226 55.224 54.000 -0.003 0.000 0.829 478 D CB -0.542 40.260 40.800 0.004 0.000 0.961 478 D HN 0.506 nan 8.370 nan 0.000 0.460 479 N N 0.894 119.553 118.700 -0.069 0.000 2.166 479 N HA -0.115 4.606 4.740 -0.031 0.000 0.186 479 N C 1.210 176.579 175.510 -0.235 0.000 1.019 479 N CA 0.803 53.786 53.050 -0.112 0.000 0.856 479 N CB -0.248 38.194 38.487 -0.076 0.000 0.993 479 N HN 0.171 nan 8.380 nan 0.000 0.426 480 D N 0.560 120.786 120.400 -0.291 0.000 2.104 480 D HA -0.122 4.499 4.640 -0.031 0.000 0.194 480 D C 1.975 177.621 176.300 -1.090 0.000 0.994 480 D CA 0.950 54.534 54.000 -0.694 0.000 0.830 480 D CB -0.193 40.332 40.800 -0.459 0.000 0.959 480 D HN 0.281 nan 8.370 nan 0.000 0.452 481 R N 0.041 120.221 120.500 -0.532 0.000 2.096 481 R HA -0.064 4.257 4.340 -0.031 0.000 0.235 481 R C 2.315 178.489 176.300 -0.211 0.000 1.127 481 R CA 1.302 57.228 56.100 -0.290 0.000 0.968 481 R CB -0.393 29.881 30.300 -0.043 0.000 0.861 481 R HN 0.156 nan 8.270 nan 0.000 0.440 482 T N 0.573 115.007 114.554 -0.200 0.000 2.708 482 T HA -0.104 4.228 4.350 -0.031 0.000 0.266 482 T C 1.781 176.399 174.700 -0.137 0.000 1.037 482 T CA 1.040 63.066 62.100 -0.123 0.000 1.146 482 T CB -0.086 68.724 68.868 -0.098 0.000 0.865 482 T HN 0.266 nan 8.240 nan 0.000 0.435 483 R N 0.108 120.456 120.500 -0.253 0.000 2.091 483 R HA -0.061 4.260 4.340 -0.031 0.000 0.238 483 R C 2.223 178.485 176.300 -0.064 0.000 1.136 483 R CA 1.314 57.292 56.100 -0.203 0.000 0.959 483 R CB -0.517 29.597 30.300 -0.309 0.000 0.856 483 R HN 0.385 nan 8.270 nan 0.000 0.437 484 F N 1.145 121.023 119.950 -0.120 0.000 2.146 484 F HA -0.073 4.435 4.527 -0.033 0.000 0.298 484 F C 2.406 178.167 175.800 -0.065 0.000 1.096 484 F CA 0.687 58.607 58.000 -0.134 0.000 1.275 484 F CB -0.843 38.022 39.000 -0.225 0.000 1.008 484 F HN -0.043 nan 8.300 nan 0.000 0.480 485 K N 0.076 120.548 120.400 0.121 0.000 2.063 485 K HA -0.167 4.134 4.320 -0.031 0.000 0.208 485 K C 1.969 178.615 176.600 0.076 0.000 1.048 485 K CA 1.938 58.278 56.287 0.088 0.000 0.928 485 K CB -0.286 32.245 32.500 0.051 0.000 0.713 485 K HN 0.164 nan 8.250 nan 0.000 0.442 486 T N 0.672 115.256 114.554 0.049 0.000 2.684 486 T HA -0.149 4.183 4.350 -0.031 0.000 0.267 486 T C 1.832 176.566 174.700 0.057 0.000 1.036 486 T CA 1.399 63.525 62.100 0.044 0.000 1.148 486 T CB -0.328 68.550 68.868 0.018 0.000 0.863 486 T HN 0.442 nan 8.240 nan 0.000 0.436 487 A N 0.847 123.703 122.820 0.061 0.000 1.902 487 A HA -0.057 4.245 4.320 -0.031 0.000 0.217 487 A C 2.578 180.193 177.584 0.051 0.000 1.181 487 A CA 1.396 53.458 52.037 0.042 0.000 0.623 487 A CB -0.977 18.045 19.000 0.037 0.000 0.818 487 A HN 0.366 nan 8.150 nan 0.000 0.443 488 V N -0.255 119.712 119.914 0.089 0.000 2.427 488 V HA -0.207 3.895 4.120 -0.031 0.000 0.248 488 V C 2.726 178.932 176.094 0.187 0.000 1.051 488 V CA 2.401 64.788 62.300 0.146 0.000 1.048 488 V CB -1.196 30.749 31.823 0.203 0.000 0.666 488 V HN 0.618 nan 8.190 nan 0.000 0.456 489 T N -0.321 114.318 114.554 0.142 0.000 2.746 489 T HA -0.200 4.131 4.350 -0.031 0.000 0.267 489 T C 1.937 176.720 174.700 0.138 0.000 1.039 489 T CA 1.484 63.666 62.100 0.135 0.000 1.142 489 T CB -0.200 68.726 68.868 0.097 0.000 0.866 489 T HN 0.463 nan 8.240 nan 0.000 0.444 490 K N 0.650 121.120 120.400 0.116 0.000 2.057 490 K HA -0.025 4.277 4.320 -0.031 0.000 0.207 490 K C 2.644 179.342 176.600 0.163 0.000 1.049 490 K CA 1.230 57.593 56.287 0.126 0.000 0.931 490 K CB -0.497 32.057 32.500 0.089 0.000 0.714 490 K HN 0.372 nan 8.250 nan 0.000 0.440 491 G N 0.454 109.327 108.800 0.121 0.000 2.422 491 G HA2 -0.235 3.706 3.960 -0.031 0.000 0.218 491 G HA3 -0.235 3.706 3.960 -0.031 0.000 0.218 491 G C 1.464 176.499 174.900 0.224 0.000 1.146 491 G CA 1.258 46.423 45.100 0.108 0.000 0.769 491 G HN 0.216 nan 8.290 nan 0.000 0.547 492 T N 0.449 115.169 114.554 0.278 0.000 2.708 492 T HA -0.103 4.228 4.350 -0.031 0.000 0.266 492 T C 2.006 176.857 174.700 0.252 0.000 1.037 492 T CA 1.598 63.901 62.100 0.338 0.000 1.146 492 T CB -0.304 68.747 68.868 0.306 0.000 0.865 492 T HN 0.409 nan 8.240 nan 0.000 0.435 493 D N -0.261 120.266 120.400 0.211 0.000 2.123 493 D HA -0.157 4.464 4.640 -0.031 0.000 0.196 493 D C 1.814 178.233 176.300 0.198 0.000 0.992 493 D CA 1.027 55.129 54.000 0.170 0.000 0.833 493 D CB -0.226 40.665 40.800 0.152 0.000 0.954 493 D HN 0.452 nan 8.370 nan 0.000 0.455 494 Y N 0.700 121.122 120.300 0.203 0.000 2.097 494 Y HA -0.180 4.359 4.550 -0.019 0.000 0.282 494 Y C 2.092 178.173 175.900 0.301 0.000 1.152 494 Y CA 1.686 59.964 58.100 0.296 0.000 1.136 494 Y CB -0.324 38.262 38.460 0.209 0.000 0.975 494 Y HN 0.051 nan 8.280 nan 0.000 0.498 495 I N -0.276 120.529 120.570 0.392 0.000 2.163 495 I HA -0.371 3.781 4.170 -0.031 0.000 0.243 495 I C 2.304 178.635 176.117 0.356 0.000 1.085 495 I CA 1.516 63.018 61.300 0.337 0.000 1.347 495 I CB -0.462 37.650 38.000 0.188 0.000 1.044 495 I HN 0.281 nan 8.210 nan 0.000 0.408 496 L N 0.221 121.579 121.223 0.226 0.000 2.083 496 L HA -0.216 4.105 4.340 -0.031 0.000 0.209 496 L C 2.473 179.346 176.870 0.005 0.000 1.083 496 L CA 1.490 56.420 54.840 0.150 0.000 0.752 496 L CB -0.539 41.577 42.059 0.095 0.000 0.899 496 L HN 0.175 nan 8.230 nan 0.000 0.433 497 K N -0.110 120.216 120.400 -0.122 0.000 2.217 497 K HA -0.033 4.269 4.320 -0.031 0.000 0.202 497 K C 2.081 178.493 176.600 -0.313 0.000 1.051 497 K CA 1.085 57.153 56.287 -0.364 0.000 0.952 497 K CB -0.088 31.934 32.500 -0.797 0.000 0.736 497 K HN 0.260 nan 8.250 nan 0.000 0.453 498 A N 1.058 123.780 122.820 -0.164 0.000 2.123 498 A HA -0.063 4.238 4.320 -0.031 0.000 0.214 498 A C 0.978 178.537 177.584 -0.042 0.000 1.152 498 A CA 0.051 52.050 52.037 -0.063 0.000 0.728 498 A CB -0.144 18.741 19.000 -0.192 0.000 0.814 498 A HN 0.283 nan 8.150 nan 0.000 0.464 499 Q N 0.244 119.978 119.800 -0.109 0.000 2.269 499 Q HA -0.047 4.274 4.340 -0.031 0.000 0.300 499 Q C -0.520 175.280 176.000 -0.334 0.000 1.070 499 Q CA -0.278 55.149 55.803 -0.628 0.000 0.957 499 Q CB 0.245 28.673 28.738 -0.517 0.000 1.131 499 Q HN 0.645 nan 8.270 nan 0.000 0.377 500 W N 5.702 126.675 121.300 -0.544 0.000 2.311 500 W HA 0.207 4.854 4.660 -0.023 0.000 0.310 500 W C -0.990 175.362 176.519 -0.278 0.000 1.274 500 W CA -0.605 56.560 57.345 -0.300 0.000 1.215 500 W CB 0.626 29.933 29.460 -0.255 0.000 1.227 500 W HN 0.567 nan 8.180 nan 0.000 0.523 501 K N 5.076 124.946 120.400 -0.884 0.000 2.267 501 K HA 0.058 4.359 4.320 -0.031 0.000 0.282 501 K C -0.045 175.974 176.600 -0.968 0.000 1.078 501 K CA -0.216 55.630 56.287 -0.735 0.000 0.903 501 K CB 1.290 33.472 32.500 -0.530 0.000 1.111 501 K HN 0.389 nan 8.250 nan 0.000 0.475 502 Q N 4.010 123.526 119.800 -0.474 0.000 2.406 502 Q HA 0.049 4.370 4.340 -0.031 0.000 0.242 502 Q C -0.722 175.215 176.000 -0.105 0.000 1.036 502 Q CA -0.220 55.497 55.803 -0.143 0.000 0.904 502 Q CB 0.247 29.058 28.738 0.123 0.000 1.244 502 Q HN 0.528 nan 8.270 nan 0.000 0.478 503 N N 3.578 122.210 118.700 -0.115 0.000 2.714 503 N HA -0.258 4.463 4.740 -0.031 0.000 0.252 503 N C 0.515 175.964 175.510 -0.103 0.000 1.014 503 N CA 1.324 54.324 53.050 -0.082 0.000 0.735 503 N CB -1.321 37.154 38.487 -0.020 0.000 0.924 503 N HN 1.048 nan 8.380 nan 0.000 0.540 504 G N -3.015 105.688 108.800 -0.162 0.000 2.217 504 G HA2 -0.304 3.637 3.960 -0.031 0.000 0.246 504 G HA3 -0.304 3.637 3.960 -0.031 0.000 0.246 504 G C -0.053 174.764 174.900 -0.138 0.000 0.990 504 G CA 0.227 45.241 45.100 -0.144 0.000 0.627 504 G HN 0.478 nan 8.290 nan 0.000 0.522 505 V N 2.368 122.202 119.914 -0.133 0.000 2.398 505 V HA 0.542 4.643 4.120 -0.031 0.000 0.286 505 V C 1.032 177.040 176.094 -0.144 0.000 1.026 505 V CA -0.825 61.414 62.300 -0.102 0.000 0.868 505 V CB 1.715 33.512 31.823 -0.044 0.000 0.982 505 V HN 0.332 nan 8.190 nan 0.000 0.443 506 L N 5.240 126.376 121.223 -0.145 0.000 2.499 506 L HA 0.206 4.528 4.340 -0.031 0.000 0.273 506 L C 1.244 178.004 176.870 -0.183 0.000 1.195 506 L CA 0.593 55.318 54.840 -0.193 0.000 0.882 506 L CB 1.079 43.039 42.059 -0.164 0.000 1.133 506 L HN 1.047 nan 8.230 nan 0.000 0.483 507 T N 0.637 115.010 114.554 -0.302 0.000 1.850 507 T HA 0.540 4.871 4.350 -0.031 0.000 0.176 507 T C 0.366 174.639 174.700 -0.711 0.000 0.702 507 T CA 0.386 62.229 62.100 -0.429 0.000 1.184 507 T CB 0.499 69.080 68.868 -0.478 0.000 3.221 507 T HN 0.396 nan 8.240 nan 0.000 0.405 508 V N -3.481 115.859 119.914 -0.957 0.000 4.306 508 V HA 0.721 4.823 4.120 -0.031 0.000 0.303 508 V C -1.326 174.153 176.094 -1.025 0.000 1.454 508 V CA -1.540 60.097 62.300 -1.105 0.000 0.910 508 V CB 1.020 32.342 31.823 -0.834 0.000 1.241 508 V HN 0.827 nan 8.190 nan 0.000 0.466 509 W N -1.157 119.992 121.300 -0.252 0.000 2.950 509 W HA 0.661 5.300 4.660 -0.035 0.000 0.340 509 W C -0.422 176.111 176.519 0.024 0.000 1.139 509 W CA -0.846 56.473 57.345 -0.044 0.000 1.188 509 W CB 1.805 31.065 29.460 -0.333 0.000 1.426 509 W HN 0.885 nan 8.180 nan 0.000 0.531 510 C N 1.414 120.994 119.300 0.466 0.000 2.595 510 C HA 0.443 4.884 4.460 -0.031 0.000 0.384 510 C C 1.822 177.023 174.990 0.352 0.000 1.289 510 C CA 0.543 59.662 59.018 0.169 0.000 2.372 510 C CB 0.442 28.048 27.740 -0.223 0.000 2.593 510 C HN 0.837 nan 8.230 nan 0.000 0.639 511 A N 2.258 125.211 122.820 0.222 0.000 2.070 511 A HA 0.050 4.351 4.320 -0.031 0.000 0.220 511 A C 0.735 178.510 177.584 0.319 0.000 1.159 511 A CA 1.604 53.789 52.037 0.247 0.000 0.656 511 A CB -0.208 18.873 19.000 0.135 0.000 0.800 511 A HN 0.948 nan 8.150 nan 0.000 0.453 512 Q N -0.789 119.174 119.800 0.272 0.000 2.391 512 Q HA 0.478 4.799 4.340 -0.031 0.000 0.279 512 Q C -1.711 174.369 176.000 0.134 0.000 1.028 512 Q CA -0.518 55.425 55.803 0.233 0.000 0.836 512 Q CB 1.126 29.974 28.738 0.183 0.000 1.414 512 Q HN 0.533 nan 8.270 nan 0.000 0.397 513 H N 0.080 119.210 119.070 0.100 0.000 2.865 513 H HA 0.518 5.053 4.556 -0.035 0.000 0.372 513 H C -0.224 175.078 175.328 -0.042 0.000 1.173 513 H CA -0.683 55.422 56.048 0.096 0.000 1.147 513 H CB 2.373 32.360 29.762 0.375 0.000 1.805 513 H HN 0.912 nan 8.280 nan 0.000 0.553 514 G N 0.066 108.885 108.800 0.032 0.000 2.365 514 G HA2 0.236 4.177 3.960 -0.031 0.000 0.249 514 G HA3 0.236 4.177 3.960 -0.031 0.000 0.249 514 G C 0.928 175.813 174.900 -0.026 0.000 1.288 514 G CA 0.309 45.389 45.100 -0.033 0.000 0.887 514 G HN 0.727 nan 8.290 nan 0.000 0.524 515 A N 2.521 125.228 122.820 -0.189 0.000 1.972 515 A HA 0.004 4.305 4.320 -0.031 0.000 0.219 515 A C 2.137 179.430 177.584 -0.486 0.000 1.169 515 A CA 1.110 52.815 52.037 -0.555 0.000 0.635 515 A CB -0.098 18.076 19.000 -1.375 0.000 0.810 515 A HN 0.610 nan 8.150 nan 0.000 0.446 516 L N -1.215 119.800 121.223 -0.346 0.000 2.500 516 L HA 0.082 4.403 4.340 -0.031 0.000 0.219 516 L C 1.572 178.284 176.870 -0.264 0.000 1.057 516 L CA 0.904 55.578 54.840 -0.277 0.000 0.854 516 L CB -0.150 41.835 42.059 -0.124 0.000 1.078 516 L HN 0.491 nan 8.230 nan 0.000 0.480 517 D N -2.006 118.305 120.400 -0.148 0.000 2.379 517 D HA -0.110 4.511 4.640 -0.031 0.000 0.208 517 D C 0.662 177.075 176.300 0.188 0.000 1.065 517 D CA -0.231 53.790 54.000 0.034 0.000 0.848 517 D CB 0.027 40.866 40.800 0.065 0.000 0.949 517 D HN 0.249 nan 8.370 nan 0.000 0.509 518 Y N -0.584 119.790 120.300 0.123 0.000 4.916 518 Y HA -0.304 4.237 4.550 -0.015 0.000 0.247 518 Y C 0.188 176.264 175.900 0.292 0.000 0.962 518 Y CA 0.869 59.042 58.100 0.121 0.000 1.933 518 Y CB -2.408 36.026 38.460 -0.044 0.000 1.451 518 Y HN 0.161 nan 8.280 nan 0.000 0.539 519 Q N 2.031 122.023 119.800 0.320 0.000 2.340 519 Q HA 0.274 4.595 4.340 -0.031 0.000 0.249 519 Q C -2.241 173.789 176.000 0.050 0.000 0.957 519 Q CA -1.928 54.021 55.803 0.244 0.000 0.882 519 Q CB 0.410 29.225 28.738 0.128 0.000 1.235 519 Q HN -0.025 nan 8.270 nan 0.000 0.439 520 P HA -0.039 nan 4.420 nan 0.000 0.266 520 P C -0.906 176.214 177.300 -0.300 0.000 1.195 520 P CA 0.412 63.212 63.100 -0.501 0.000 0.768 520 P CB 0.607 31.996 31.700 -0.519 0.000 0.838 521 K N 2.065 122.281 120.400 -0.307 0.000 2.444 521 K HA 0.431 4.732 4.320 -0.031 0.000 0.252 521 K C -0.024 176.501 176.600 -0.125 0.000 0.993 521 K CA -0.923 55.216 56.287 -0.247 0.000 0.847 521 K CB 1.968 34.139 32.500 -0.548 0.000 1.340 521 K HN 0.315 nan 8.250 nan 0.000 0.446 522 K N 0.355 120.719 120.400 -0.059 0.000 2.107 522 K HA 0.503 4.805 4.320 -0.031 0.000 0.251 522 K C 0.361 176.939 176.600 -0.036 0.000 1.012 522 K CA -0.349 55.908 56.287 -0.050 0.000 0.920 522 K CB 1.131 33.599 32.500 -0.054 0.000 1.033 522 K HN 0.688 nan 8.250 nan 0.000 0.478 523 A N 1.875 124.565 122.820 -0.217 0.000 2.611 523 A HA 0.287 4.588 4.320 -0.031 0.000 0.208 523 A C 0.061 177.129 177.584 -0.860 0.000 1.958 523 A CA -0.316 51.348 52.037 -0.622 0.000 1.718 523 A CB -0.138 18.493 19.000 -0.615 0.000 1.357 523 A HN 0.625 nan 8.150 nan 0.000 0.428 524 R N -0.940 118.988 120.500 -0.953 0.000 2.822 524 R HA 0.405 4.726 4.340 -0.031 0.000 0.277 524 R C 1.378 177.303 176.300 -0.624 0.000 1.102 524 R CA 0.249 55.900 56.100 -0.748 0.000 1.207 524 R CB 0.125 29.908 30.300 -0.862 0.000 1.139 524 R HN 0.617 nan 8.270 nan 0.000 0.557 525 A N 0.913 123.455 122.820 -0.464 0.000 1.940 525 A HA -0.197 4.104 4.320 -0.031 0.000 0.219 525 A C 1.508 178.988 177.584 -0.173 0.000 1.176 525 A CA 1.574 53.491 52.037 -0.201 0.000 0.631 525 A CB -0.689 18.307 19.000 -0.006 0.000 0.814 525 A HN 0.811 nan 8.150 nan 0.000 0.446 526 Y N -1.123 119.123 120.300 -0.091 0.000 2.493 526 Y HA 0.546 5.078 4.550 -0.030 0.000 0.275 526 Y C -0.015 175.754 175.900 -0.218 0.000 1.183 526 Y CA -0.400 57.656 58.100 -0.074 0.000 1.258 526 Y CB -0.433 38.027 38.460 -0.000 0.000 1.108 526 Y HN 0.246 nan 8.280 nan 0.000 0.521 527 E N 2.215 122.176 120.200 -0.398 0.000 2.256 527 E HA 0.392 4.723 4.350 -0.031 0.000 0.243 527 E C -0.865 175.626 176.600 -0.182 0.000 0.925 527 E CA -0.244 55.995 56.400 -0.269 0.000 0.748 527 E CB 0.990 30.567 29.700 -0.204 0.000 1.206 527 E HN 0.356 nan 8.360 nan 0.000 0.428 528 L N 1.521 122.638 121.223 -0.177 0.000 2.400 528 L HA 0.358 4.679 4.340 -0.031 0.000 0.264 528 L C 0.384 177.290 176.870 0.060 0.000 1.061 528 L CA -1.151 53.666 54.840 -0.038 0.000 0.799 528 L CB 0.751 42.816 42.059 0.009 0.000 1.240 528 L HN 0.338 nan 8.230 nan 0.000 0.461 529 E N 1.085 121.282 120.200 -0.004 0.000 2.480 529 E HA 0.258 4.589 4.350 -0.031 0.000 0.258 529 E C -0.565 176.058 176.600 0.038 0.000 0.984 529 E CA 0.228 56.595 56.400 -0.056 0.000 0.930 529 E CB 0.394 30.010 29.700 -0.139 0.000 0.936 529 E HN 0.616 nan 8.360 nan 0.000 0.466 530 S N 1.446 117.143 115.700 -0.004 0.000 2.645 530 S HA 0.346 4.797 4.470 -0.031 0.000 0.268 530 S C -1.076 173.501 174.600 -0.038 0.000 1.110 530 S CA -1.145 57.128 58.200 0.122 0.000 0.823 530 S CB 0.294 63.731 63.200 0.395 0.000 1.091 530 S HN 0.297 nan 8.310 nan 0.000 0.466 531 L N 1.975 123.203 121.223 0.009 0.000 2.305 531 L HA 0.583 4.904 4.340 -0.031 0.000 0.281 531 L C 0.467 177.387 176.870 0.083 0.000 1.085 531 L CA -0.465 54.333 54.840 -0.070 0.000 0.813 531 L CB 1.497 43.424 42.059 -0.219 0.000 1.157 531 L HN 0.812 nan 8.230 nan 0.000 0.436 532 S N 1.755 117.457 115.700 0.004 0.000 2.411 532 S HA 0.287 4.738 4.470 -0.031 0.000 0.294 532 S C 1.159 175.801 174.600 0.069 0.000 1.115 532 S CA -0.341 57.853 58.200 -0.009 0.000 1.071 532 S CB 1.130 64.310 63.200 -0.033 0.000 0.967 532 S HN 0.796 nan 8.310 nan 0.000 0.488 533 G N 3.266 112.200 108.800 0.223 0.000 2.422 533 G HA2 -0.152 3.789 3.960 -0.031 0.000 0.218 533 G HA3 -0.152 3.789 3.960 -0.031 0.000 0.218 533 G C 1.574 176.467 174.900 -0.011 0.000 1.140 533 G CA 0.904 46.277 45.100 0.455 0.000 0.775 533 G HN 0.816 nan 8.290 nan 0.000 0.545 534 S N 0.737 116.061 115.700 -0.626 0.000 2.362 534 S HA 0.001 4.452 4.470 -0.031 0.000 0.221 534 S C 1.862 176.213 174.600 -0.415 0.000 1.032 534 S CA 1.155 58.729 58.200 -1.042 0.000 0.973 534 S CB -0.122 62.486 63.200 -0.987 0.000 0.849 534 S HN 0.273 nan 8.310 nan 0.000 0.465 535 E N 1.551 121.607 120.200 -0.239 0.000 2.385 535 E HA 0.221 4.552 4.350 -0.031 0.000 0.194 535 E C 1.929 178.480 176.600 -0.081 0.000 1.013 535 E CA 0.379 56.683 56.400 -0.160 0.000 0.866 535 E CB -0.365 29.283 29.700 -0.086 0.000 0.832 535 E HN 0.500 nan 8.360 nan 0.000 0.500 536 S N 0.757 116.507 115.700 0.083 0.000 2.447 536 S HA -0.063 4.388 4.470 -0.031 0.000 0.233 536 S C 2.166 176.920 174.600 0.256 0.000 1.006 536 S CA 0.425 58.771 58.200 0.244 0.000 0.957 536 S CB -0.024 63.411 63.200 0.392 0.000 0.773 536 S HN 0.053 nan 8.310 nan 0.000 0.507 537 V N 1.695 121.688 119.914 0.131 0.000 2.255 537 V HA -0.180 3.922 4.120 -0.031 0.000 0.247 537 V C 2.636 178.707 176.094 -0.038 0.000 1.051 537 V CA 2.107 64.351 62.300 -0.092 0.000 1.018 537 V CB -1.437 30.252 31.823 -0.224 0.000 0.641 537 V HN 0.577 nan 8.190 nan 0.000 0.445 538 G N -0.565 108.191 108.800 -0.074 0.000 2.422 538 G HA2 -0.151 3.790 3.960 -0.031 0.000 0.218 538 G HA3 -0.151 3.790 3.960 -0.031 0.000 0.218 538 G C 1.632 176.531 174.900 -0.003 0.000 1.140 538 G CA 1.055 46.146 45.100 -0.016 0.000 0.775 538 G HN 0.380 nan 8.290 nan 0.000 0.545 539 V N 0.973 120.780 119.914 -0.179 0.000 2.295 539 V HA -0.135 3.966 4.120 -0.031 0.000 0.246 539 V C 2.898 178.890 176.094 -0.169 0.000 1.049 539 V CA 1.452 63.535 62.300 -0.361 0.000 1.024 539 V CB -0.478 30.686 31.823 -1.099 0.000 0.648 539 V HN 0.336 nan 8.190 nan 0.000 0.447 540 L N 0.094 121.289 121.223 -0.046 0.000 2.046 540 L HA -0.163 4.158 4.340 -0.031 0.000 0.208 540 L C 2.742 179.686 176.870 0.124 0.000 1.077 540 L CA 1.556 56.469 54.840 0.120 0.000 0.747 540 L CB -0.812 41.388 42.059 0.234 0.000 0.896 540 L HN 0.359 nan 8.230 nan 0.000 0.432 541 A N 0.015 122.901 122.820 0.110 0.000 1.883 541 A HA -0.284 4.017 4.320 -0.031 0.000 0.217 541 A C 2.184 179.835 177.584 0.112 0.000 1.186 541 A CA 1.764 53.864 52.037 0.106 0.000 0.624 541 A CB -0.886 18.154 19.000 0.066 0.000 0.822 541 A HN 0.429 nan 8.150 nan 0.000 0.444 542 F N 0.728 120.709 119.950 0.052 0.000 2.095 542 F HA -0.158 4.349 4.527 -0.034 0.000 0.298 542 F C 1.845 177.686 175.800 0.069 0.000 1.104 542 F CA 1.797 59.834 58.000 0.061 0.000 1.232 542 F CB -0.448 38.577 39.000 0.041 0.000 0.987 542 F HN 0.138 nan 8.300 nan 0.000 0.475 543 L N -0.184 120.889 121.223 -0.251 0.000 2.127 543 L HA -0.263 4.059 4.340 -0.031 0.000 0.211 543 L C 2.459 179.223 176.870 -0.177 0.000 1.089 543 L CA 1.549 56.227 54.840 -0.270 0.000 0.757 543 L CB -0.623 41.446 42.059 0.017 0.000 0.899 543 L HN 0.267 nan 8.230 nan 0.000 0.434 544 M N -0.897 118.676 119.600 -0.046 0.000 2.557 544 M HA -0.096 4.365 4.480 -0.031 0.000 0.259 544 M C 2.139 178.433 176.300 -0.010 0.000 1.086 544 M CA 1.546 56.864 55.300 0.029 0.000 1.096 544 M CB -0.412 32.292 32.600 0.174 0.000 1.424 544 M HN 0.374 nan 8.290 nan 0.000 0.488 545 T N -2.621 111.872 114.554 -0.102 0.000 3.055 545 T HA 0.035 4.366 4.350 -0.031 0.000 0.265 545 T C 0.969 175.595 174.700 -0.125 0.000 1.111 545 T CA 0.265 62.320 62.100 -0.076 0.000 1.118 545 T CB 0.095 68.955 68.868 -0.012 0.000 0.909 545 T HN 0.172 nan 8.240 nan 0.000 0.501 546 Q N 1.894 121.569 119.800 -0.209 0.000 2.260 546 Q HA 0.411 4.732 4.340 -0.031 0.000 0.238 546 Q C -2.696 173.268 176.000 -0.060 0.000 0.948 546 Q CA -2.792 52.920 55.803 -0.153 0.000 0.895 546 Q CB 0.566 29.171 28.738 -0.222 0.000 1.218 546 Q HN 0.174 nan 8.270 nan 0.000 0.470 547 P HA -0.043 nan 4.420 nan 0.000 0.261 547 P C -0.500 176.809 177.300 0.014 0.000 1.183 547 P CA 0.310 63.409 63.100 -0.001 0.000 0.761 547 P CB 0.378 32.082 31.700 0.007 0.000 0.785 548 Q N 2.265 122.085 119.800 0.033 0.000 2.844 548 Q HA 0.088 4.410 4.340 -0.031 0.000 0.235 548 Q C 0.666 176.700 176.000 0.056 0.000 1.336 548 Q CA 0.137 55.981 55.803 0.069 0.000 1.026 548 Q CB -0.530 28.282 28.738 0.125 0.000 1.513 548 Q HN 0.505 nan 8.270 nan 0.000 0.577 549 T N -2.766 111.813 114.554 0.042 0.000 2.734 549 T HA 0.241 4.572 4.350 -0.031 0.000 0.314 549 T C 1.491 176.207 174.700 0.027 0.000 1.057 549 T CA 0.055 62.174 62.100 0.031 0.000 1.047 549 T CB 0.919 69.804 68.868 0.028 0.000 0.991 549 T HN 0.400 nan 8.240 nan 0.000 0.540 550 A N 0.025 122.853 122.820 0.014 0.000 1.908 550 A HA -0.104 4.197 4.320 -0.031 0.000 0.218 550 A C 2.342 179.925 177.584 -0.003 0.000 1.181 550 A CA 1.957 53.994 52.037 0.001 0.000 0.627 550 A CB -1.120 17.877 19.000 -0.005 0.000 0.818 550 A HN 1.037 nan 8.150 nan 0.000 0.445 551 E N -0.370 119.834 120.200 0.006 0.000 2.107 551 E HA -0.118 4.213 4.350 -0.031 0.000 0.191 551 E C 1.879 178.494 176.600 0.024 0.000 0.982 551 E CA 0.984 57.388 56.400 0.006 0.000 0.809 551 E CB -0.171 29.534 29.700 0.008 0.000 0.756 551 E HN 0.676 nan 8.360 nan 0.000 0.459 552 I N 0.990 121.585 120.570 0.042 0.000 2.252 552 I HA -0.220 3.931 4.170 -0.031 0.000 0.245 552 I C 2.632 178.794 176.117 0.075 0.000 1.102 552 I CA 1.167 62.509 61.300 0.070 0.000 1.385 552 I CB -0.299 37.743 38.000 0.069 0.000 1.064 552 I HN 0.236 nan 8.210 nan 0.000 0.414 553 E N 1.042 121.269 120.200 0.045 0.000 2.058 553 E HA -0.338 3.993 4.350 -0.031 0.000 0.194 553 E C 2.221 178.756 176.600 -0.108 0.000 0.997 553 E CA 1.679 58.057 56.400 -0.035 0.000 0.801 553 E CB -0.120 29.534 29.700 -0.078 0.000 0.746 553 E HN 0.489 nan 8.360 nan 0.000 0.450 554 Q N 0.068 119.832 119.800 -0.061 0.000 2.084 554 Q HA -0.198 4.123 4.340 -0.031 0.000 0.202 554 Q C 2.078 178.065 176.000 -0.022 0.000 0.978 554 Q CA 1.600 57.368 55.803 -0.059 0.000 0.844 554 Q CB -0.237 28.475 28.738 -0.043 0.000 0.898 554 Q HN 0.333 nan 8.270 nan 0.000 0.426 555 A N 0.241 123.074 122.820 0.022 0.000 1.902 555 A HA -0.116 4.186 4.320 -0.031 0.000 0.217 555 A C 2.226 179.888 177.584 0.130 0.000 1.181 555 A CA 1.555 53.632 52.037 0.068 0.000 0.623 555 A CB -0.701 18.374 19.000 0.125 0.000 0.818 555 A HN 0.307 nan 8.150 nan 0.000 0.443 556 V N -0.086 119.919 119.914 0.151 0.000 2.307 556 V HA -0.241 3.860 4.120 -0.031 0.000 0.245 556 V C 2.607 178.803 176.094 0.170 0.000 1.045 556 V CA 2.155 64.589 62.300 0.223 0.000 1.024 556 V CB -0.818 31.190 31.823 0.307 0.000 0.651 556 V HN 0.515 nan 8.190 nan 0.000 0.449 557 R N 0.134 120.644 120.500 0.018 0.000 2.105 557 R HA -0.140 4.181 4.340 -0.031 0.000 0.239 557 R C 2.404 178.743 176.300 0.066 0.000 1.135 557 R CA 1.474 57.564 56.100 -0.016 0.000 0.967 557 R CB -0.563 29.640 30.300 -0.162 0.000 0.861 557 R HN 0.550 nan 8.270 nan 0.000 0.442 558 A N 0.549 123.401 122.820 0.053 0.000 1.898 558 A HA -0.059 4.242 4.320 -0.031 0.000 0.216 558 A C 2.374 180.035 177.584 0.128 0.000 1.181 558 A CA 1.678 53.750 52.037 0.057 0.000 0.620 558 A CB -1.013 17.981 19.000 -0.009 0.000 0.819 558 A HN 0.460 nan 8.150 nan 0.000 0.442 559 G N -0.668 108.226 108.800 0.157 0.000 2.402 559 G HA2 -0.073 3.868 3.960 -0.031 0.000 0.216 559 G HA3 -0.073 3.868 3.960 -0.031 0.000 0.216 559 G C 1.491 176.674 174.900 0.471 0.000 1.162 559 G CA 1.181 46.436 45.100 0.259 0.000 0.777 559 G HN 0.302 nan 8.290 nan 0.000 0.539 560 V N 1.515 121.665 119.914 0.392 0.000 2.358 560 V HA -0.106 3.995 4.120 -0.031 0.000 0.246 560 V C 3.313 179.631 176.094 0.373 0.000 1.047 560 V CA 1.918 64.458 62.300 0.400 0.000 1.035 560 V CB -0.734 31.259 31.823 0.284 0.000 0.658 560 V HN 0.464 nan 8.190 nan 0.000 0.452 561 A N -0.947 122.038 122.820 0.275 0.000 1.933 561 A HA -0.290 4.011 4.320 -0.031 0.000 0.218 561 A C 1.956 179.687 177.584 0.244 0.000 1.175 561 A CA 1.975 54.143 52.037 0.218 0.000 0.628 561 A CB -0.904 18.181 19.000 0.143 0.000 0.814 561 A HN 0.753 nan 8.150 nan 0.000 0.444 562 W N -0.381 120.968 121.300 0.081 0.000 2.355 562 W HA -0.182 4.463 4.660 -0.025 0.000 0.309 562 W C 1.675 178.227 176.519 0.054 0.000 1.206 562 W CA 1.925 59.264 57.345 -0.010 0.000 1.284 562 W CB -0.426 28.957 29.460 -0.129 0.000 1.145 562 W HN 0.279 nan 8.180 nan 0.000 0.502 563 F N 0.340 120.490 119.950 0.333 0.000 2.171 563 F HA -0.170 4.338 4.527 -0.031 0.000 0.300 563 F C 2.177 178.233 175.800 0.426 0.000 1.090 563 F CA 1.912 60.076 58.000 0.273 0.000 1.293 563 F CB -0.896 38.259 39.000 0.259 0.000 1.013 563 F HN -0.017 nan 8.300 nan 0.000 0.486 564 N N -0.265 118.733 118.700 0.497 0.000 2.295 564 N HA -0.009 4.712 4.740 -0.031 0.000 0.221 564 N C -0.181 175.546 175.510 0.361 0.000 1.129 564 N CA -0.127 53.224 53.050 0.500 0.000 0.836 564 N CB 0.117 38.814 38.487 0.351 0.000 1.040 564 N HN 0.019 nan 8.380 nan 0.000 0.494 565 S N 0.520 116.261 115.700 0.067 0.000 2.508 565 S HA 0.365 4.816 4.470 -0.031 0.000 0.284 565 S C -1.805 172.339 174.600 -0.759 0.000 1.192 565 S CA -1.767 56.302 58.200 -0.218 0.000 1.070 565 S CB 1.419 64.476 63.200 -0.240 0.000 1.004 565 S HN 0.083 nan 8.310 nan 0.000 0.493 566 P HA -0.048 nan 4.420 nan 0.000 0.230 566 P C 0.917 177.896 177.300 -0.535 0.000 1.158 566 P CA 0.593 63.158 63.100 -0.891 0.000 0.769 566 P CB -0.119 31.369 31.700 -0.353 0.000 0.807 567 R N -1.600 118.664 120.500 -0.394 0.000 2.313 567 R HA 0.155 4.476 4.340 -0.031 0.000 0.199 567 R C 0.677 176.798 176.300 -0.299 0.000 0.958 567 R CA 0.917 56.863 56.100 -0.257 0.000 1.047 567 R CB -0.801 29.401 30.300 -0.164 0.000 0.955 567 R HN 0.003 nan 8.270 nan 0.000 0.481 568 T N -0.024 114.234 114.554 -0.492 0.000 3.151 568 T HA 0.081 4.412 4.350 -0.031 0.000 0.239 568 T C -0.124 174.436 174.700 -0.233 0.000 0.979 568 T CA 0.190 61.950 62.100 -0.567 0.000 1.194 568 T CB -0.223 67.978 68.868 -1.111 0.000 0.982 568 T HN 0.349 nan 8.240 nan 0.000 0.428 569 Y N 1.353 121.470 120.300 -0.305 0.000 2.301 569 Y HA 0.687 5.218 4.550 -0.031 0.000 0.328 569 Y C -0.395 175.353 175.900 -0.253 0.000 1.242 569 Y CA -2.233 55.552 58.100 -0.524 0.000 1.323 569 Y CB 0.046 37.917 38.460 -0.981 0.000 1.266 569 Y HN -0.048 nan 8.280 nan 0.000 0.527 570 L N 3.282 124.498 121.223 -0.012 0.000 2.265 570 L HA 0.319 4.640 4.340 -0.031 0.000 0.288 570 L C -0.552 176.399 176.870 0.136 0.000 1.058 570 L CA -0.333 54.538 54.840 0.051 0.000 0.809 570 L CB 0.642 42.656 42.059 -0.075 0.000 1.179 570 L HN 0.766 nan 8.230 nan 0.000 0.429 571 E N 3.771 124.100 120.200 0.215 0.000 2.200 571 E HA 0.493 4.824 4.350 -0.031 0.000 0.283 571 E C 0.592 177.298 176.600 0.176 0.000 1.015 571 E CA 0.100 56.609 56.400 0.181 0.000 0.819 571 E CB 0.956 30.771 29.700 0.191 0.000 1.081 571 E HN 0.859 nan 8.360 nan 0.000 0.397 572 G N 2.608 111.444 108.800 0.059 0.000 2.182 572 G HA2 -0.289 3.652 3.960 -0.031 0.000 0.248 572 G HA3 -0.289 3.652 3.960 -0.031 0.000 0.248 572 G C -0.760 174.028 174.900 -0.187 0.000 1.042 572 G CA 0.051 45.120 45.100 -0.052 0.000 0.775 572 G HN 0.469 nan 8.290 nan 0.000 0.501 573 Y N -1.445 118.831 120.300 -0.042 0.000 2.581 573 Y HA 0.777 5.309 4.550 -0.031 0.000 0.345 573 Y C 0.415 176.288 175.900 -0.045 0.000 1.036 573 Y CA -0.138 57.940 58.100 -0.037 0.000 1.042 573 Y CB 2.486 40.926 38.460 -0.033 0.000 1.289 573 Y HN 0.244 nan 8.280 nan 0.000 0.471 574 T N 0.303 114.944 114.554 0.146 0.000 2.864 574 T HA 0.362 4.694 4.350 -0.031 0.000 0.299 574 T C -2.196 172.586 174.700 0.136 0.000 1.166 574 T CA -0.518 61.646 62.100 0.105 0.000 1.007 574 T CB 0.755 69.657 68.868 0.056 0.000 1.219 574 T HN 0.452 nan 8.240 nan 0.000 0.506 575 Y N 2.593 122.900 120.300 0.010 0.000 2.367 575 Y HA 0.468 5.000 4.550 -0.030 0.000 0.342 575 Y C -0.244 175.669 175.900 0.020 0.000 0.979 575 Y CA -0.509 57.600 58.100 0.015 0.000 1.161 575 Y CB 0.734 39.183 38.460 -0.017 0.000 1.155 575 Y HN 0.475 nan 8.280 nan 0.000 0.503 576 D N 3.467 123.767 120.400 -0.166 0.000 2.461 576 D HA 0.098 4.719 4.640 -0.031 0.000 0.240 576 D C 0.673 176.888 176.300 -0.142 0.000 1.094 576 D CA -0.092 53.863 54.000 -0.074 0.000 0.868 576 D CB 1.204 41.969 40.800 -0.058 0.000 1.062 576 D HN 0.652 nan 8.370 nan 0.000 0.530 577 S N 1.526 117.237 115.700 0.018 0.000 2.474 577 S HA -0.187 4.264 4.470 -0.031 0.000 0.235 577 S C 1.819 176.432 174.600 0.022 0.000 0.997 577 S CA 1.031 59.269 58.200 0.064 0.000 0.949 577 S CB -0.295 63.026 63.200 0.202 0.000 0.766 577 S HN 0.386 nan 8.310 nan 0.000 0.517 578 S N 1.602 117.306 115.700 0.007 0.000 2.507 578 S HA 0.150 4.602 4.470 -0.031 0.000 0.235 578 S C 1.339 175.930 174.600 -0.014 0.000 0.988 578 S CA 0.374 58.576 58.200 0.004 0.000 0.944 578 S CB -0.690 62.513 63.200 0.005 0.000 0.762 578 S HN 0.607 nan 8.310 nan 0.000 0.526 579 L N 0.602 121.798 121.223 -0.045 0.000 2.700 579 L HA 0.453 4.774 4.340 -0.031 0.000 0.234 579 L C 2.256 179.087 176.870 -0.065 0.000 1.156 579 L CA 0.289 55.096 54.840 -0.056 0.000 0.946 579 L CB -0.263 41.752 42.059 -0.072 0.000 1.216 579 L HN 0.368 nan 8.230 nan 0.000 0.493 580 A N 0.576 123.369 122.820 -0.045 0.000 2.121 580 A HA -0.026 4.275 4.320 -0.031 0.000 0.218 580 A C 2.528 180.112 177.584 -0.001 0.000 1.154 580 A CA 1.316 53.342 52.037 -0.018 0.000 0.679 580 A CB -0.165 18.872 19.000 0.060 0.000 0.795 580 A HN 0.405 nan 8.150 nan 0.000 0.458 581 A N -0.251 122.567 122.820 -0.002 0.000 1.948 581 A HA -0.145 4.156 4.320 -0.031 0.000 0.220 581 A C 2.318 179.893 177.584 -0.015 0.000 1.177 581 A CA 2.773 54.810 52.037 -0.001 0.000 0.636 581 A CB -0.731 18.268 19.000 -0.001 0.000 0.815 581 A HN 0.808 nan 8.150 nan 0.000 0.449 582 T N -5.913 108.624 114.554 -0.028 0.000 3.075 582 T HA 0.265 4.596 4.350 -0.031 0.000 0.251 582 T C 0.237 174.903 174.700 -0.057 0.000 0.979 582 T CA 0.535 62.613 62.100 -0.037 0.000 1.033 582 T CB 0.194 69.045 68.868 -0.029 0.000 1.104 582 T HN 0.320 nan 8.240 nan 0.000 0.473 583 N N 1.545 120.206 118.700 -0.065 0.000 2.905 583 N HA 0.292 5.013 4.740 -0.031 0.000 0.255 583 N C -2.897 172.538 175.510 -0.124 0.000 1.199 583 N CA -1.339 51.658 53.050 -0.089 0.000 0.911 583 N CB 2.142 40.596 38.487 -0.055 0.000 1.550 583 N HN -0.036 nan 8.380 nan 0.000 0.599 584 P HA 0.190 nan 4.420 nan 0.000 0.241 584 P C 0.138 177.182 177.300 -0.427 0.000 1.191 584 P CA 0.397 63.239 63.100 -0.430 0.000 0.771 584 P CB 0.545 31.741 31.700 -0.840 0.000 0.929 585 I N 1.954 122.409 120.570 -0.193 0.000 2.291 585 I HA 0.145 4.296 4.170 -0.031 0.000 0.292 585 I C 0.306 176.510 176.117 0.145 0.000 1.064 585 I CA -0.789 60.506 61.300 -0.008 0.000 1.269 585 I CB 1.098 39.122 38.000 0.040 0.000 1.418 585 I HN -0.225 nan 8.210 nan 0.000 0.485 586 V N 4.607 124.644 119.914 0.204 0.000 2.876 586 V HA 0.659 4.760 4.120 -0.031 0.000 0.312 586 V C -2.805 173.302 176.094 0.022 0.000 1.085 586 V CA -2.838 59.552 62.300 0.149 0.000 0.945 586 V CB 1.644 33.475 31.823 0.014 0.000 1.017 586 V HN 0.338 nan 8.190 nan 0.000 0.428 587 P HA 0.444 nan 4.420 nan 0.000 0.265 587 P C -0.823 176.300 177.300 -0.294 0.000 1.193 587 P CA 0.192 62.911 63.100 -0.634 0.000 0.765 587 P CB 0.393 31.816 31.700 -0.462 0.000 0.823 588 R N 2.732 123.072 120.500 -0.267 0.000 2.522 588 R HA 0.627 4.949 4.340 -0.031 0.000 0.273 588 R C -1.367 174.866 176.300 -0.111 0.000 1.133 588 R CA -0.561 55.459 56.100 -0.133 0.000 0.969 588 R CB 0.855 31.112 30.300 -0.072 0.000 1.235 588 R HN 0.466 nan 8.270 nan 0.000 0.433 589 A N 2.057 124.827 122.820 -0.083 0.000 2.445 589 A HA 0.484 4.785 4.320 -0.031 0.000 0.242 589 A C 1.178 178.735 177.584 -0.044 0.000 1.075 589 A CA 0.578 52.578 52.037 -0.062 0.000 0.777 589 A CB -0.068 18.903 19.000 -0.049 0.000 1.013 589 A HN 1.696 nan 8.150 nan 0.000 0.493 590 G N 0.200 108.977 108.800 -0.039 0.000 2.179 590 G HA2 -0.103 3.838 3.960 -0.031 0.000 0.257 590 G HA3 -0.103 3.838 3.960 -0.031 0.000 0.257 590 G C 0.298 175.176 174.900 -0.036 0.000 1.010 590 G CA 0.794 45.875 45.100 -0.032 0.000 0.736 590 G HN 1.716 nan 8.290 nan 0.000 0.513 591 S N -0.914 114.758 115.700 -0.048 0.000 2.548 591 S HA 0.754 5.205 4.470 -0.031 0.000 0.286 591 S C -0.199 174.345 174.600 -0.092 0.000 1.098 591 S CA -0.645 57.526 58.200 -0.048 0.000 0.930 591 S CB 1.278 64.464 63.200 -0.024 0.000 1.070 591 S HN 0.400 nan 8.310 nan 0.000 0.480 592 K N 2.446 122.752 120.400 -0.155 0.000 2.267 592 K HA 0.563 4.864 4.320 -0.031 0.000 0.246 592 K C -0.927 175.492 176.600 -0.300 0.000 0.954 592 K CA -0.753 55.322 56.287 -0.353 0.000 0.824 592 K CB 2.042 34.066 32.500 -0.793 0.000 1.167 592 K HN 0.609 nan 8.250 nan 0.000 0.431 593 M N 2.067 121.450 119.600 -0.362 0.000 2.457 593 M HA 0.404 4.865 4.480 -0.031 0.000 0.300 593 M C -1.791 174.302 176.300 -0.346 0.000 1.141 593 M CA -0.592 54.582 55.300 -0.210 0.000 0.901 593 M CB 1.512 34.063 32.600 -0.082 0.000 1.687 593 M HN 0.614 nan 8.290 nan 0.000 0.449 594 W N 2.801 124.105 121.300 0.007 0.000 2.551 594 W HA 0.371 5.012 4.660 -0.032 0.000 0.330 594 W C -1.023 175.537 176.519 0.068 0.000 1.063 594 W CA -0.553 56.916 57.345 0.206 0.000 1.222 594 W CB 0.994 30.722 29.460 0.447 0.000 1.349 594 W HN 0.581 nan 8.180 nan 0.000 0.536 595 Y N 1.014 121.503 120.300 0.317 0.000 2.326 595 Y HA 0.056 4.588 4.550 -0.031 0.000 0.333 595 Y C 1.794 177.799 175.900 0.174 0.000 1.240 595 Y CA 0.172 58.267 58.100 -0.008 0.000 1.365 595 Y CB 0.766 38.834 38.460 -0.653 0.000 1.289 595 Y HN 0.377 nan 8.280 nan 0.000 0.548 596 R N 0.940 121.561 120.500 0.202 0.000 2.115 596 R HA 0.038 4.360 4.340 -0.031 0.000 0.226 596 R C -0.872 175.053 176.300 -0.626 0.000 1.100 596 R CA 1.009 56.979 56.100 -0.217 0.000 0.980 596 R CB 0.113 30.129 30.300 -0.473 0.000 0.875 596 R HN 0.525 nan 8.270 nan 0.000 0.445 597 F N -0.660 119.184 119.950 -0.175 0.000 2.518 597 F HA 0.379 4.886 4.527 -0.033 0.000 0.323 597 F C -1.022 174.373 175.800 -0.676 0.000 1.129 597 F CA -1.031 56.682 58.000 -0.479 0.000 0.920 597 F CB 1.536 39.909 39.000 -1.044 0.000 1.160 597 F HN -0.203 nan 8.300 nan 0.000 0.440 598 Y N 0.923 121.232 120.300 0.016 0.000 2.446 598 Y HA 0.225 4.757 4.550 -0.031 0.000 0.345 598 Y C 0.135 176.252 175.900 0.363 0.000 0.984 598 Y CA -1.164 57.038 58.100 0.171 0.000 1.058 598 Y CB 1.278 39.927 38.460 0.315 0.000 1.220 598 Y HN 0.517 nan 8.280 nan 0.000 0.455 599 D N 2.729 123.475 120.400 0.576 0.000 2.458 599 D HA -0.012 4.609 4.640 -0.031 0.000 0.243 599 D C 0.943 177.372 176.300 0.214 0.000 1.146 599 D CA 0.431 54.647 54.000 0.360 0.000 0.877 599 D CB 1.037 41.969 40.800 0.221 0.000 1.176 599 D HN 0.704 nan 8.370 nan 0.000 0.461 600 L N 3.938 125.187 121.223 0.045 0.000 2.079 600 L HA -0.213 4.108 4.340 -0.031 0.000 0.210 600 L C 2.054 179.060 176.870 0.227 0.000 1.081 600 L CA 0.985 55.752 54.840 -0.123 0.000 0.752 600 L CB -0.299 41.448 42.059 -0.521 0.000 0.896 600 L HN 0.476 nan 8.230 nan 0.000 0.433 601 N N -1.492 117.326 118.700 0.197 0.000 2.439 601 N HA -0.042 4.680 4.740 -0.031 0.000 0.176 601 N C 1.803 177.405 175.510 0.153 0.000 1.029 601 N CA 1.639 54.817 53.050 0.215 0.000 0.886 601 N CB 0.157 38.741 38.487 0.161 0.000 1.057 601 N HN 0.362 nan 8.380 nan 0.000 0.437 602 T N -2.715 111.915 114.554 0.126 0.000 3.022 602 T HA 0.149 4.480 4.350 -0.031 0.000 0.250 602 T C 0.618 175.392 174.700 0.123 0.000 1.060 602 T CA 0.023 62.178 62.100 0.092 0.000 1.013 602 T CB 0.157 69.050 68.868 0.042 0.000 0.982 602 T HN 0.008 nan 8.240 nan 0.000 0.508 603 N N 0.678 119.498 118.700 0.201 0.000 2.741 603 N HA -0.172 4.549 4.740 -0.031 0.000 0.251 603 N C -0.109 175.577 175.510 0.294 0.000 1.112 603 N CA 0.477 53.691 53.050 0.273 0.000 0.750 603 N CB -1.274 37.325 38.487 0.186 0.000 1.119 603 N HN 0.631 nan 8.380 nan 0.000 0.561 604 R N 0.135 120.759 120.500 0.207 0.000 2.340 604 R HA 0.453 4.775 4.340 -0.031 0.000 0.300 604 R C 0.737 177.047 176.300 0.016 0.000 1.069 604 R CA 0.211 56.363 56.100 0.087 0.000 0.984 604 R CB 0.397 30.699 30.300 0.002 0.000 1.003 604 R HN 0.221 nan 8.270 nan 0.000 0.459 605 G N 4.166 112.675 108.800 -0.486 0.000 2.380 605 G HA2 0.259 4.200 3.960 -0.031 0.000 0.242 605 G HA3 0.259 4.200 3.960 -0.031 0.000 0.242 605 G C -0.612 173.805 174.900 -0.805 0.000 1.298 605 G CA -0.247 44.062 45.100 -1.319 0.000 0.878 605 G HN 0.617 nan 8.290 nan 0.000 0.542 606 F N 0.365 119.827 119.950 -0.815 0.000 2.692 606 F HA 0.846 5.353 4.527 -0.033 0.000 0.320 606 F C -1.431 173.748 175.800 -1.035 0.000 1.123 606 F CA -2.125 55.341 58.000 -0.891 0.000 0.961 606 F CB 1.459 40.125 39.000 -0.557 0.000 1.383 606 F HN 0.342 nan 8.300 nan 0.000 0.483 607 F N 0.346 120.120 119.950 -0.294 0.000 2.611 607 F HA 0.774 5.283 4.527 -0.030 0.000 0.324 607 F C 0.247 175.508 175.800 -0.899 0.000 1.061 607 F CA -0.959 56.599 58.000 -0.736 0.000 0.954 607 F CB 2.017 40.310 39.000 -1.179 0.000 1.301 607 F HN 0.768 nan 8.300 nan 0.000 0.482 608 S N -0.508 114.859 115.700 -0.555 0.000 2.851 608 S HA 0.687 5.138 4.470 -0.031 0.000 0.313 608 S C -2.042 172.624 174.600 0.110 0.000 1.163 608 S CA -0.338 57.773 58.200 -0.149 0.000 0.850 608 S CB 1.952 65.194 63.200 0.070 0.000 1.245 608 S HN 0.742 nan 8.310 nan 0.000 0.558 609 D N -1.014 119.563 120.400 0.295 0.000 2.779 609 D HA 0.382 5.003 4.640 -0.031 0.000 0.331 609 D C 0.128 176.586 176.300 0.262 0.000 1.331 609 D CA -0.473 53.694 54.000 0.278 0.000 0.866 609 D CB 0.941 41.896 40.800 0.258 0.000 1.409 609 D HN 0.464 nan 8.370 nan 0.000 0.486 610 R N -0.032 120.587 120.500 0.198 0.000 2.237 610 R HA -0.058 4.264 4.340 -0.031 0.000 0.219 610 R C 0.717 177.094 176.300 0.128 0.000 1.080 610 R CA 1.276 57.495 56.100 0.198 0.000 0.995 610 R CB -0.044 30.340 30.300 0.139 0.000 0.875 610 R HN 0.351 nan 8.270 nan 0.000 0.462 611 D N -0.774 119.686 120.400 0.101 0.000 2.349 611 D HA 0.002 4.623 4.640 -0.031 0.000 0.224 611 D C 1.151 177.487 176.300 0.060 0.000 1.029 611 D CA 0.788 54.826 54.000 0.063 0.000 0.879 611 D CB 0.010 40.832 40.800 0.036 0.000 0.906 611 D HN 0.205 nan 8.370 nan 0.000 0.528 612 G N 0.428 109.278 108.800 0.083 0.000 2.155 612 G HA2 -0.311 3.630 3.960 -0.031 0.000 0.257 612 G HA3 -0.311 3.630 3.960 -0.031 0.000 0.257 612 G C 0.440 175.367 174.900 0.045 0.000 0.983 612 G CA 0.659 45.788 45.100 0.048 0.000 0.676 612 G HN 0.838 nan 8.290 nan 0.000 0.528 613 S N -0.959 114.799 115.700 0.096 0.000 2.600 613 S HA 0.593 5.044 4.470 -0.031 0.000 0.265 613 S C 0.056 174.729 174.600 0.122 0.000 1.325 613 S CA 0.445 58.715 58.200 0.115 0.000 1.002 613 S CB 2.034 65.323 63.200 0.149 0.000 0.921 613 S HN 0.690 nan 8.310 nan 0.000 0.554 614 K N 0.917 121.346 120.400 0.049 0.000 2.463 614 K HA 0.597 4.898 4.320 -0.031 0.000 0.255 614 K C -1.464 175.021 176.600 -0.193 0.000 0.942 614 K CA -0.821 55.340 56.287 -0.210 0.000 0.814 614 K CB 0.779 33.030 32.500 -0.415 0.000 1.122 614 K HN 0.753 nan 8.250 nan 0.000 0.425 615 F N 0.782 120.452 119.950 -0.467 0.000 2.745 615 F HA 0.417 4.926 4.527 -0.030 0.000 0.316 615 F C -1.033 174.422 175.800 -0.574 0.000 1.155 615 F CA -0.965 56.733 58.000 -0.504 0.000 0.937 615 F CB 0.757 39.671 39.000 -0.142 0.000 1.361 615 F HN 0.337 nan 8.300 nan 0.000 0.472 616 Y N -0.900 119.614 120.300 0.357 0.000 2.588 616 Y HA 0.319 4.850 4.550 -0.032 0.000 0.247 616 Y C -0.345 175.837 175.900 0.469 0.000 1.157 616 Y CA -0.651 57.617 58.100 0.279 0.000 1.215 616 Y CB 0.589 39.116 38.460 0.112 0.000 1.245 616 Y HN 0.583 nan 8.280 nan 0.000 0.534 617 D N 0.740 121.486 120.400 0.577 0.000 2.505 617 D HA 0.192 4.813 4.640 -0.031 0.000 0.250 617 D C 0.598 176.964 176.300 0.111 0.000 1.164 617 D CA -0.232 53.962 54.000 0.323 0.000 0.870 617 D CB 1.110 42.037 40.800 0.211 0.000 1.160 617 D HN 0.259 nan 8.370 nan 0.000 0.549 618 I N 2.885 123.239 120.570 -0.359 0.000 2.614 618 I HA -0.201 3.951 4.170 -0.031 0.000 0.258 618 I C 1.826 177.772 176.117 -0.285 0.000 1.189 618 I CA 1.370 62.220 61.300 -0.749 0.000 1.462 618 I CB 0.247 37.571 38.000 -1.127 0.000 1.092 618 I HN 0.515 nan 8.210 nan 0.000 0.442 619 T N -2.430 112.035 114.554 -0.148 0.000 3.072 619 T HA -0.139 4.192 4.350 -0.031 0.000 0.266 619 T C 1.537 176.176 174.700 -0.102 0.000 1.127 619 T CA 0.739 62.779 62.100 -0.099 0.000 1.107 619 T CB -0.223 68.611 68.868 -0.058 0.000 0.910 619 T HN 0.487 nan 8.240 nan 0.000 0.513 620 Q N -0.037 119.695 119.800 -0.113 0.000 2.435 620 Q HA 0.274 4.595 4.340 -0.031 0.000 0.207 620 Q C 0.971 176.764 176.000 -0.345 0.000 0.956 620 Q CA 0.095 55.747 55.803 -0.250 0.000 0.917 620 Q CB -0.091 28.407 28.738 -0.401 0.000 0.997 620 Q HN 0.590 nan 8.270 nan 0.000 0.497 621 M N 1.684 121.180 119.600 -0.173 0.000 2.243 621 M HA 0.068 4.530 4.480 -0.031 0.000 0.341 621 M C 0.077 176.326 176.300 -0.086 0.000 1.130 621 M CA -0.216 55.034 55.300 -0.083 0.000 1.162 621 M CB 0.818 33.395 32.600 -0.039 0.000 1.497 621 M HN 0.044 nan 8.290 nan 0.000 0.456 622 S N 3.688 119.358 115.700 -0.049 0.000 2.558 622 S HA -0.037 4.414 4.470 -0.031 0.000 0.291 622 S C 0.846 175.444 174.600 -0.003 0.000 1.306 622 S CA -0.605 57.580 58.200 -0.025 0.000 1.056 622 S CB 0.632 63.831 63.200 -0.001 0.000 0.836 622 S HN 0.824 nan 8.310 nan 0.000 0.504 623 L N 1.531 122.752 121.223 -0.003 0.000 2.043 623 L HA -0.123 4.198 4.340 -0.031 0.000 0.212 623 L C 2.648 179.544 176.870 0.043 0.000 1.075 623 L CA 2.300 57.148 54.840 0.014 0.000 0.752 623 L CB -0.974 41.090 42.059 0.008 0.000 0.891 623 L HN 0.986 nan 8.230 nan 0.000 0.432 624 E N -0.553 119.672 120.200 0.041 0.000 2.110 624 E HA -0.216 4.115 4.350 -0.031 0.000 0.193 624 E C 2.168 178.817 176.600 0.082 0.000 0.988 624 E CA 0.873 57.305 56.400 0.053 0.000 0.804 624 E CB 0.020 29.742 29.700 0.036 0.000 0.745 624 E HN 0.416 nan 8.360 nan 0.000 0.458 625 R N 0.273 120.827 120.500 0.090 0.000 2.119 625 R HA 0.004 4.325 4.340 -0.031 0.000 0.222 625 R C 2.444 178.983 176.300 0.398 0.000 1.088 625 R CA 0.694 56.897 56.100 0.173 0.000 0.984 625 R CB -0.552 29.833 30.300 0.141 0.000 0.884 625 R HN 0.180 nan 8.270 nan 0.000 0.447 626 R N 0.609 121.256 120.500 0.245 0.000 2.090 626 R HA -0.083 4.239 4.340 -0.031 0.000 0.228 626 R C 1.801 178.289 176.300 0.313 0.000 1.110 626 R CA 1.911 58.171 56.100 0.266 0.000 0.973 626 R CB -0.002 30.329 30.300 0.052 0.000 0.869 626 R HN 0.285 nan 8.270 nan 0.000 0.440 627 T N -4.083 110.595 114.554 0.206 0.000 3.054 627 T HA 0.104 4.435 4.350 -0.031 0.000 0.259 627 T C 1.693 176.499 174.700 0.178 0.000 1.092 627 T CA 0.653 62.854 62.100 0.169 0.000 1.121 627 T CB 0.511 69.439 68.868 0.101 0.000 0.912 627 T HN 0.281 nan 8.240 nan 0.000 0.489 628 G N -0.716 108.199 108.800 0.192 0.000 3.042 628 G HA2 0.322 4.264 3.960 -0.031 0.000 0.212 628 G HA3 0.322 4.264 3.960 -0.031 0.000 0.212 628 G C -0.332 174.689 174.900 0.203 0.000 1.166 628 G CA -0.202 44.991 45.100 0.155 0.000 0.767 628 G HN 0.541 nan 8.290 nan 0.000 0.546 629 Y N 0.757 121.090 120.300 0.055 0.000 2.519 629 Y HA 0.471 5.001 4.550 -0.032 0.000 0.336 629 Y C -0.642 175.168 175.900 -0.150 0.000 1.089 629 Y CA -1.376 56.654 58.100 -0.116 0.000 1.025 629 Y CB 1.702 39.986 38.460 -0.293 0.000 1.318 629 Y HN 0.000 nan 8.280 nan 0.000 0.452 630 S N 3.813 119.228 115.700 -0.475 0.000 2.513 630 S HA 0.130 4.581 4.470 -0.031 0.000 0.276 630 S C -0.458 173.805 174.600 -0.562 0.000 1.254 630 S CA -0.543 57.448 58.200 -0.348 0.000 1.053 630 S CB 0.602 63.569 63.200 -0.388 0.000 0.958 630 S HN 0.807 nan 8.310 nan 0.000 0.491 631 W N 1.954 123.225 121.300 -0.047 0.000 3.127 631 W HA 0.495 5.136 4.660 -0.032 0.000 0.344 631 W C 1.098 177.632 176.519 0.026 0.000 1.151 631 W CA -0.146 57.337 57.345 0.230 0.000 1.765 631 W CB 0.492 30.314 29.460 0.605 0.000 1.085 631 W HN 0.936 nan 8.180 nan 0.000 0.596 632 G N -0.827 107.695 108.800 -0.462 0.000 2.495 632 G HA2 0.552 4.494 3.960 -0.031 0.000 0.294 632 G HA3 0.552 4.494 3.960 -0.031 0.000 0.294 632 G C -0.803 173.605 174.900 -0.821 0.000 1.397 632 G CA 0.005 44.882 45.100 -0.371 0.000 0.790 632 G HN 0.195 nan 8.290 nan 0.000 0.486 633 G N -0.998 107.350 108.800 -0.753 0.000 2.321 633 G HA2 0.485 4.427 3.960 -0.031 0.000 0.296 633 G HA3 0.485 4.427 3.960 -0.031 0.000 0.296 633 G C -0.560 174.046 174.900 -0.490 0.000 1.287 633 G CA 0.274 44.917 45.100 -0.763 0.000 0.846 633 G HN 1.428 nan 8.290 nan 0.000 0.508 634 N N -0.082 118.454 118.700 -0.274 0.000 2.389 634 N HA 0.133 4.855 4.740 -0.031 0.000 0.237 634 N C 0.738 176.201 175.510 -0.079 0.000 1.148 634 N CA -0.286 52.803 53.050 0.064 0.000 0.854 634 N CB -0.311 38.215 38.487 0.065 0.000 1.115 634 N HN 0.484 nan 8.380 nan 0.000 0.492 635 Y N 0.470 120.753 120.300 -0.029 0.000 2.165 635 Y HA 0.023 4.555 4.550 -0.030 0.000 0.286 635 Y C 2.525 177.984 175.900 -0.735 0.000 1.155 635 Y CA 1.236 59.171 58.100 -0.275 0.000 1.164 635 Y CB -1.007 37.410 38.460 -0.070 0.000 0.978 635 Y HN 0.345 nan 8.280 nan 0.000 0.513 636 G N -1.184 106.744 108.800 -1.453 0.000 2.471 636 G HA2 -0.193 3.749 3.960 -0.031 0.000 0.219 636 G HA3 -0.193 3.749 3.960 -0.031 0.000 0.219 636 G C 1.687 176.088 174.900 -0.833 0.000 1.125 636 G CA 1.370 45.486 45.100 -1.640 0.000 0.775 636 G HN 0.370 nan 8.290 nan 0.000 0.548 637 T N 1.635 115.851 114.554 -0.563 0.000 2.635 637 T HA -0.237 4.095 4.350 -0.031 0.000 0.267 637 T C 2.906 177.531 174.700 -0.126 0.000 1.040 637 T CA 2.204 64.213 62.100 -0.152 0.000 1.156 637 T CB -0.448 68.407 68.868 -0.021 0.000 0.863 637 T HN 0.571 nan 8.240 nan 0.000 0.430 638 S N 0.950 116.555 115.700 -0.158 0.000 2.368 638 S HA -0.042 4.409 4.470 -0.031 0.000 0.224 638 S C 2.056 176.619 174.600 -0.062 0.000 1.029 638 S CA 0.787 58.932 58.200 -0.090 0.000 0.988 638 S CB -0.580 62.565 63.200 -0.092 0.000 0.838 638 S HN 0.329 nan 8.310 nan 0.000 0.462 639 I N 1.483 121.955 120.570 -0.164 0.000 2.500 639 I HA 0.165 4.317 4.170 -0.031 0.000 0.252 639 I C 2.020 178.146 176.117 0.015 0.000 1.142 639 I CA 0.553 61.811 61.300 -0.070 0.000 1.451 639 I CB -0.267 37.599 38.000 -0.224 0.000 1.093 639 I HN 0.299 nan 8.210 nan 0.000 0.430 640 I N 0.431 120.978 120.570 -0.040 0.000 2.252 640 I HA -0.271 3.881 4.170 -0.031 0.000 0.245 640 I C 2.021 178.181 176.117 0.071 0.000 1.102 640 I CA 0.997 62.329 61.300 0.055 0.000 1.385 640 I CB -0.576 37.475 38.000 0.087 0.000 1.064 640 I HN 0.240 nan 8.210 nan 0.000 0.414 641 N N 0.660 119.398 118.700 0.064 0.000 2.166 641 N HA -0.205 4.516 4.740 -0.031 0.000 0.186 641 N C 1.746 177.327 175.510 0.117 0.000 1.019 641 N CA 1.322 54.418 53.050 0.078 0.000 0.856 641 N CB -0.455 38.072 38.487 0.066 0.000 0.993 641 N HN 0.244 nan 8.380 nan 0.000 0.426 642 F N 1.694 121.630 119.950 -0.023 0.000 2.146 642 F HA 0.034 4.541 4.527 -0.032 0.000 0.298 642 F C 2.170 177.956 175.800 -0.025 0.000 1.096 642 F CA 0.960 58.943 58.000 -0.029 0.000 1.275 642 F CB -0.573 38.404 39.000 -0.039 0.000 1.008 642 F HN 0.015 nan 8.300 nan 0.000 0.480 643 A N -0.001 122.779 122.820 -0.066 0.000 1.933 643 A HA -0.234 4.067 4.320 -0.031 0.000 0.218 643 A C 2.280 179.817 177.584 -0.078 0.000 1.175 643 A CA 1.697 53.677 52.037 -0.094 0.000 0.628 643 A CB -0.939 18.120 19.000 0.098 0.000 0.814 643 A HN 0.499 nan 8.150 nan 0.000 0.444 644 Q N 0.210 119.997 119.800 -0.022 0.000 2.084 644 Q HA -0.210 4.111 4.340 -0.031 0.000 0.202 644 Q C 2.112 178.079 176.000 -0.056 0.000 0.978 644 Q CA 2.127 57.926 55.803 -0.007 0.000 0.844 644 Q CB -0.296 28.456 28.738 0.024 0.000 0.898 644 Q HN 0.757 nan 8.270 nan 0.000 0.426 645 K N 0.088 120.430 120.400 -0.097 0.000 2.063 645 K HA -0.144 4.158 4.320 -0.031 0.000 0.208 645 K C 1.830 178.318 176.600 -0.186 0.000 1.048 645 K CA 1.835 58.054 56.287 -0.113 0.000 0.928 645 K CB -0.068 32.383 32.500 -0.081 0.000 0.713 645 K HN 0.241 nan 8.250 nan 0.000 0.442 646 V N -2.998 116.711 119.914 -0.342 0.000 3.649 646 V HA 0.342 4.443 4.120 -0.031 0.000 0.275 646 V C 0.754 176.731 176.094 -0.196 0.000 1.281 646 V CA 0.461 62.544 62.300 -0.362 0.000 1.143 646 V CB -0.136 31.285 31.823 -0.670 0.000 0.892 646 V HN 0.444 nan 8.190 nan 0.000 0.441 647 G N -0.132 108.623 108.800 -0.075 0.000 2.149 647 G HA2 -0.299 3.642 3.960 -0.031 0.000 0.235 647 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.235 647 G C -0.131 174.907 174.900 0.230 0.000 1.018 647 G CA 0.402 45.537 45.100 0.058 0.000 0.728 647 G HN 0.555 nan 8.290 nan 0.000 0.508 648 Y N -0.007 120.257 120.300 -0.060 0.000 2.683 648 Y HA 0.540 5.072 4.550 -0.031 0.000 0.297 648 Y C 1.514 177.420 175.900 0.010 0.000 1.147 648 Y CA -0.823 57.261 58.100 -0.027 0.000 1.274 648 Y CB -0.105 38.330 38.460 -0.041 0.000 1.143 648 Y HN 0.321 nan 8.280 nan 0.000 0.527 649 L N 0.000 121.303 121.223 0.133 0.000 2.949 649 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 649 L CA 0.000 54.898 54.840 0.096 0.000 0.813 649 L CB 0.000 42.113 42.059 0.090 0.000 0.961 649 L HN 0.000 nan 8.230 nan 0.000 0.502