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 3h3w_1_K DATA FIRST_RESID 340 DATA SEQUENCE VTATDYDTFV SERFGSIIQA VQTFTDSTKP GYAFIAAKPK SGLYLTTVQR DATA SEQUENCE EDIKNYLKDY NLAPITPSII SPNYLFIKTN LKVTYALNKL QESEQWLEGQ DATA SEQUENCE IIDKIDRYYT EDVEIFNSSF AKSKMLTYVD DADHSVIGSS ATIQMVREVQ DATA SEQUENCE NFYKTPEAGI KYNNQIKDRS MESNTFSFNS GRKVVNPDTG LEEDVLYDVR DATA SEQUENCE IVSTDRDSKG IGKVIIGPFA SGDVTENENI QPYTGNDFNK LANSDGRDKY DATA SEQUENCE YVIGEINYPA DVIYWNIAKI NLTSEKFEVQ TIELYSDPTD DVIFTRDGSL DATA SEQUENCE IVFENDLRPQ YLTIDLEPIS QLEHHH 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 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 176.508 176.094 0.690 0.000 1.182 340 V CA 0.000 62.669 62.300 0.614 0.000 1.235 340 V CB 0.000 31.967 31.823 0.241 0.000 1.184 341 T N -1.670 112.898 114.554 0.022 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.764 175.126 174.700 -0.564 0.000 0.992 341 T CA 0.757 62.753 62.100 -0.174 0.000 4.073 341 T CB -1.360 67.521 68.868 0.022 0.000 2.301 341 T HN 2.745 nan 8.240 nan 0.000 0.397 342 A N 3.467 125.941 122.820 -0.577 0.000 1.933 342 A HA 0.041 4.361 4.320 0.000 0.000 0.218 342 A C 2.571 180.033 177.584 -0.204 0.000 1.175 342 A CA 2.635 54.332 52.037 -0.566 0.000 0.628 342 A CB -1.203 17.604 19.000 -0.321 0.000 0.814 342 A HN 1.383 nan 8.150 nan 0.000 0.444 343 T N -0.578 113.923 114.554 -0.089 0.000 2.746 343 T HA -0.145 4.206 4.350 0.000 0.000 0.267 343 T C 1.651 176.421 174.700 0.117 0.000 1.039 343 T CA 1.772 63.882 62.100 0.017 0.000 1.142 343 T CB -0.471 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.201 120.312 120.400 0.189 0.000 2.117 344 D HA -0.071 4.569 4.640 0.000 0.000 0.197 344 D C 1.896 178.471 176.300 0.459 0.000 0.987 344 D CA 1.083 55.272 54.000 0.316 0.000 0.829 344 D CB -0.292 40.718 40.800 0.351 0.000 0.961 344 D HN 0.484 nan 8.370 nan 0.000 0.460 345 Y N 1.389 121.730 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 345 Y C 2.122 178.084 175.900 0.103 0.000 1.146 345 Y CA 0.322 58.458 58.100 0.060 0.000 1.182 345 Y CB -1.047 37.382 38.460 -0.052 0.000 0.983 345 Y HN -0.044 nan 8.280 nan 0.000 0.524 346 D N -0.389 120.146 120.400 0.225 0.000 2.123 346 D HA -0.164 4.477 4.640 0.000 0.000 0.196 346 D C 2.337 178.735 176.300 0.165 0.000 0.992 346 D CA 2.245 56.324 54.000 0.131 0.000 0.833 346 D CB -0.677 40.160 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.150 113.513 114.554 0.181 0.000 2.569 347 T HA -0.258 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.763 174.700 0.191 0.000 1.074 347 T CA 1.088 63.279 62.100 0.152 0.000 1.176 347 T CB -1.185 67.762 68.868 0.131 0.000 0.863 347 T HN 0.065 nan 8.240 nan 0.000 0.410 348 F N 1.429 121.431 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.355 178.234 175.800 0.132 0.000 1.054 348 F CA 1.962 60.006 58.000 0.074 0.000 1.276 348 F CB -0.359 38.660 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.776 117.350 119.914 0.354 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.796 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.823 62.300 0.386 0.000 1.106 349 V CB 0.095 32.040 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.056 115.756 115.700 0.185 0.000 2.727 350 S HA -0.002 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.976 174.600 0.109 0.000 0.963 350 S CA 0.743 59.027 58.200 0.140 0.000 0.950 350 S CB -0.243 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.185 120.082 120.200 0.111 0.000 3.635 351 E HA 0.223 4.573 4.350 0.000 0.000 0.183 351 E C 1.535 178.141 176.600 0.010 0.000 1.263 351 E CA -0.539 55.877 56.400 0.027 0.000 1.427 351 E CB -0.059 29.603 29.700 -0.063 0.000 1.724 351 E HN -0.032 nan 8.360 nan 0.000 0.520 352 R N 0.186 120.678 120.500 -0.013 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.098 177.148 176.300 -0.417 0.000 1.141 352 R CA 1.330 57.312 56.100 -0.197 0.000 1.001 352 R CB -0.072 30.114 30.300 -0.190 0.000 0.866 352 R HN 0.223 nan 8.270 nan 0.000 0.468 353 F N -2.290 117.731 119.950 0.117 0.000 2.815 353 F HA 0.259 4.787 4.527 0.000 0.000 0.328 353 F C 1.618 177.486 175.800 0.113 0.000 0.982 353 F CA -0.030 58.067 58.000 0.161 0.000 1.154 353 F CB -0.347 38.849 39.000 0.326 0.000 0.980 353 F HN -0.081 nan 8.300 nan 0.000 0.603 354 G N 1.238 110.189 108.800 0.251 0.000 2.390 354 G HA2 -0.025 3.936 3.960 0.000 0.000 0.265 354 G HA3 -0.025 3.936 3.960 0.000 0.000 0.265 354 G C 0.927 175.902 174.900 0.125 0.000 0.614 354 G CA 1.363 46.557 45.100 0.157 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.083 115.876 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.494 176.168 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.101 63.365 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.552 121.225 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.813 175.395 176.117 0.151 0.000 1.566 356 I CA -0.316 61.074 61.300 0.151 0.000 1.129 356 I CB -0.070 38.032 38.000 0.169 0.000 1.218 356 I HN 0.262 nan 8.210 nan 0.000 0.456 357 I N 1.323 121.979 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.715 176.887 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.895 40.955 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.849 124.692 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.119 176.169 176.000 0.083 0.000 0.928 358 Q CA 0.458 56.297 55.803 0.061 0.000 0.890 358 Q CB 0.856 29.610 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.235 122.660 122.820 0.125 0.000 2.587 359 A HA 0.646 4.966 4.320 0.000 0.000 0.293 359 A C -1.532 176.304 177.584 0.419 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.068 21.174 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.626 120.753 119.914 0.355 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.992 174.874 176.094 -0.380 0.000 1.065 360 V CA -0.690 61.633 62.300 0.038 0.000 0.894 360 V CB 1.734 33.564 31.823 0.012 0.000 1.004 360 V HN 0.803 nan 8.190 nan 0.000 0.424 361 Q N 2.023 121.344 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.551 175.323 176.000 -0.211 0.000 1.034 361 Q CA -0.137 55.247 55.803 -0.698 0.000 0.737 361 Q CB 1.958 29.984 28.738 -1.188 0.000 1.227 361 Q HN 0.838 nan 8.270 nan 0.000 0.488 362 T N 5.365 119.831 114.554 -0.147 0.000 2.794 362 T HA 0.418 4.768 4.350 0.000 0.000 0.304 362 T C -0.128 174.515 174.700 -0.096 0.000 0.973 362 T CA -0.143 61.858 62.100 -0.165 0.000 0.972 362 T CB -0.597 68.155 68.868 -0.193 0.000 0.952 362 T HN 0.311 nan 8.240 nan 0.000 0.509 363 F N 0.484 120.373 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.106 175.927 175.800 0.035 0.000 1.056 363 F CA -1.229 56.738 58.000 -0.055 0.000 0.964 363 F CB 1.316 40.285 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.333 114.984 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.542 173.346 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.127 0.000 0.977 364 T CB 1.075 69.938 68.868 -0.009 0.000 0.979 364 T HN 0.827 nan 8.240 nan 0.000 0.446 365 D N 2.333 122.994 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.435 177.861 176.300 0.210 0.000 1.114 365 D CA -0.226 53.986 54.000 0.353 0.000 0.854 365 D CB 1.329 42.374 40.800 0.409 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.445 117.222 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.614 176.256 174.600 0.070 0.000 0.988 366 S CA 0.564 58.811 58.200 0.078 0.000 0.944 366 S CB -0.011 63.217 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.553 116.160 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.403 175.170 174.700 0.112 0.000 1.092 367 T CA 0.518 62.661 62.100 0.072 0.000 1.121 367 T CB -0.022 68.874 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.245 122.757 120.400 0.187 0.000 2.606 368 K HA 0.312 4.632 4.320 0.000 0.000 0.196 368 K C -2.897 173.832 176.600 0.215 0.000 1.048 368 K CA -1.677 54.771 56.287 0.267 0.000 1.017 368 K CB 1.680 34.447 32.500 0.446 0.000 1.413 368 K HN 0.121 nan 8.250 nan 0.000 0.568 369 P HA -0.063 nan 4.420 nan 0.000 0.270 369 P C 0.980 178.212 177.300 -0.114 0.000 1.227 369 P CA 0.543 63.641 63.100 -0.003 0.000 0.788 369 P CB 0.528 32.215 31.700 -0.021 0.000 0.926 370 G N -0.995 107.708 108.800 -0.162 0.000 2.216 370 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 370 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 370 G C -0.265 174.391 174.900 -0.407 0.000 0.981 370 G CA 0.239 45.172 45.100 -0.278 0.000 0.658 370 G HN 0.516 nan 8.290 nan 0.000 0.539 371 Y N 0.529 120.679 120.300 -0.250 0.000 2.331 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 371 Y C 0.511 175.988 175.900 -0.704 0.000 0.976 371 Y CA -0.448 57.355 58.100 -0.495 0.000 1.137 371 Y CB 1.943 40.012 38.460 -0.651 0.000 1.172 371 Y HN 0.358 nan 8.280 nan 0.000 0.478 372 A N 5.569 128.145 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.925 4.320 0.000 0.000 0.317 372 A C -1.207 176.055 177.584 -0.536 0.000 1.318 372 A CA -0.459 51.334 52.037 -0.408 0.000 0.894 372 A CB -0.184 18.719 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.039 122.717 119.950 -0.453 0.000 2.394 373 F HA 0.472 4.999 4.527 0.000 0.000 0.340 373 F C 0.439 175.812 175.800 -0.713 0.000 1.105 373 F CA -0.566 57.036 58.000 -0.662 0.000 1.124 373 F CB 1.478 39.839 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.136 123.585 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.022 176.046 176.117 -0.081 0.000 1.040 374 I CA -0.866 60.334 61.300 -0.167 0.000 1.153 374 I CB 0.478 38.396 38.000 -0.137 0.000 1.274 374 I HN 0.560 nan 8.210 nan 0.000 0.469 375 A N 4.905 127.717 122.820 -0.014 0.000 2.425 375 A HA 0.767 5.087 4.320 0.000 0.000 0.249 375 A C 0.306 177.915 177.584 0.043 0.000 1.084 375 A CA -0.173 51.901 52.037 0.062 0.000 0.781 375 A CB 0.506 19.556 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.517 125.403 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.288 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.676 19.576 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.566 124.052 120.400 0.142 0.000 2.234 377 K HA 0.450 4.771 4.320 0.000 0.000 0.282 377 K C -1.975 174.661 176.600 0.060 0.000 1.039 377 K CA -1.858 54.472 56.287 0.071 0.000 0.928 377 K CB 1.026 33.504 32.500 -0.036 0.000 1.039 377 K HN 0.271 nan 8.250 nan 0.000 0.470 378 P HA -0.160 nan 4.420 nan 0.000 0.231 378 P C -0.446 176.886 177.300 0.054 0.000 1.158 378 P CA 0.795 63.935 63.100 0.065 0.000 0.763 378 P CB 0.083 31.821 31.700 0.063 0.000 0.805 379 K N -2.625 117.797 120.400 0.036 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.629 177.240 176.600 0.019 0.000 1.285 379 K CA 1.591 57.895 56.287 0.029 0.000 1.008 379 K CB -1.628 30.901 32.500 0.048 0.000 1.271 379 K HN 0.183 nan 8.250 nan 0.000 0.447 380 S N -1.866 113.843 115.700 0.015 0.000 3.829 380 S HA 0.311 4.781 4.470 0.000 0.000 0.201 380 S C 0.918 175.507 174.600 -0.020 0.000 1.005 380 S CA -0.026 58.177 58.200 0.005 0.000 0.935 380 S CB 0.439 63.650 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.926 109.716 108.800 -0.016 0.000 2.829 381 G HA2 0.570 4.530 3.960 0.000 0.000 0.173 381 G HA3 0.570 4.530 3.960 0.000 0.000 0.173 381 G C 0.407 175.243 174.900 -0.107 0.000 1.476 381 G CA -0.214 44.856 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.902 119.223 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.668 4.340 0.000 0.000 0.181 382 L C 0.018 176.725 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.057 41.658 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.906 121.267 120.300 0.101 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.089 176.053 175.900 0.106 0.000 1.055 383 Y CA -0.672 57.510 58.100 0.137 0.000 1.143 383 Y CB 0.792 39.319 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.186 124.563 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.840 177.824 176.870 0.191 0.000 1.121 384 L CA -0.079 54.878 54.840 0.194 0.000 0.845 384 L CB 0.732 42.885 42.059 0.158 0.000 1.143 384 L HN 0.903 nan 8.230 nan 0.000 0.452 385 T N 1.442 116.093 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.227 175.993 174.700 0.111 0.000 0.774 385 T CA 0.932 63.104 62.100 0.121 0.000 2.290 385 T CB -0.526 68.405 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.499 116.126 114.554 0.122 0.000 3.051 386 T HA 0.001 4.351 4.350 0.000 0.000 0.269 386 T C 1.943 176.658 174.700 0.025 0.000 1.127 386 T CA 1.446 63.588 62.100 0.069 0.000 1.107 386 T CB -0.316 68.612 68.868 0.100 0.000 0.898 386 T HN 0.936 nan 8.240 nan 0.000 0.517 387 V N -0.309 119.632 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.314 176.426 176.094 0.030 0.000 1.201 387 V CA 0.207 62.527 62.300 0.033 0.000 1.166 387 V CB -1.648 30.200 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.270 120.090 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 388 Q C 0.596 176.623 176.000 0.044 0.000 1.453 388 Q CA 1.080 56.902 55.803 0.032 0.000 0.848 388 Q CB -2.155 26.590 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.579 118.961 120.500 0.066 0.000 1.301 389 R HA -0.196 4.144 4.340 0.000 0.000 0.078 389 R C 0.866 177.202 176.300 0.059 0.000 0.928 389 R CA 0.506 56.648 56.100 0.070 0.000 1.951 389 R CB -1.397 28.933 30.300 0.050 0.000 0.442 389 R HN 0.324 nan 8.270 nan 0.000 0.707 390 E N 0.370 120.596 120.200 0.043 0.000 2.641 390 E HA -0.363 3.987 4.350 0.000 0.000 0.262 390 E C 0.411 177.022 176.600 0.019 0.000 1.187 390 E CA 2.383 58.802 56.400 0.032 0.000 1.187 390 E CB -0.324 29.401 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.727 119.703 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.236 176.300 0.072 0.000 1.116 391 D CA 0.634 54.654 54.000 0.034 0.000 0.994 391 D CB -0.647 40.275 40.800 0.203 0.000 1.209 391 D HN 0.352 nan 8.370 nan 0.000 0.458 392 I N -0.942 119.761 120.570 0.221 0.000 3.294 392 I HA -0.001 4.169 4.170 0.000 0.000 0.287 392 I C 1.590 177.805 176.117 0.164 0.000 1.328 392 I CA 1.144 62.606 61.300 0.269 0.000 1.375 392 I CB -0.034 38.062 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.832 121.276 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.587 178.186 176.600 -0.002 0.000 1.084 393 K CA 0.218 56.532 56.287 0.046 0.000 0.967 393 K CB 0.125 32.647 32.500 0.038 0.000 0.950 393 K HN 0.156 nan 8.250 nan 0.000 0.512 394 N N 0.473 119.106 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.271 176.737 175.510 -0.074 0.000 1.019 394 N CA 1.472 54.436 53.050 -0.144 0.000 0.856 394 N CB -0.176 38.173 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.091 120.245 120.300 0.060 0.000 2.263 395 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 395 Y C 2.131 177.979 175.900 -0.087 0.000 1.130 395 Y CA 0.048 58.127 58.100 -0.034 0.000 1.179 395 Y CB -0.247 37.985 38.460 -0.380 0.000 0.998 395 Y HN -0.001 nan 8.280 nan 0.000 0.532 396 L N 1.056 122.319 121.223 0.065 0.000 2.021 396 L HA -0.271 4.069 4.340 0.000 0.000 0.215 396 L C 1.044 177.776 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.070 41.048 42.059 0.099 0.000 0.889 396 L HN 0.286 nan 8.230 nan 0.000 0.433 397 K N 0.888 121.253 120.400 -0.059 0.000 3.245 397 K HA -0.003 4.317 4.320 0.000 0.000 0.285 397 K C -0.762 175.767 176.600 -0.119 0.000 1.156 397 K CA 0.097 56.364 56.287 -0.033 0.000 1.162 397 K CB -0.364 32.163 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.337 120.476 120.400 -0.434 0.000 2.479 398 D HA 0.230 4.871 4.640 0.000 0.000 0.246 398 D C -1.312 174.629 176.300 -0.599 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.765 41.555 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.741 122.033 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.442 176.291 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.335 58.100 -0.070 0.000 1.056 399 Y CB 1.816 40.251 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.573 120.290 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.273 174.221 175.510 -0.027 0.000 1.231 400 N CA -0.250 52.778 53.050 -0.037 0.000 1.130 400 N CB 0.686 39.070 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.191 119.991 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.171 4.340 0.000 0.000 0.254 401 L C -1.629 175.211 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.098 54.840 -0.051 0.000 0.837 401 L CB 1.879 43.912 42.059 -0.044 0.000 1.425 401 L HN 0.479 nan 8.230 nan 0.000 0.414 402 A N 1.735 124.530 122.820 -0.042 0.000 2.435 402 A HA 0.112 4.432 4.320 0.000 0.000 0.686 402 A C -2.561 174.990 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.010 52.037 -0.037 0.000 0.025 402 A CB -1.946 17.043 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.253 nan 4.420 nan 0.000 0.261 403 P C 0.542 177.777 177.300 -0.108 0.000 1.268 403 P CA 0.918 63.967 63.100 -0.085 0.000 0.833 403 P CB -0.364 31.290 31.700 -0.077 0.000 1.231 404 I N -1.852 118.664 120.570 -0.091 0.000 2.566 404 I HA 0.586 4.756 4.170 0.000 0.000 0.303 404 I C -0.490 175.577 176.117 -0.084 0.000 0.983 404 I CA -0.715 60.512 61.300 -0.121 0.000 1.235 404 I CB 1.948 39.891 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.075 118.563 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.985 4.350 0.000 0.000 0.280 405 T C -2.676 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.713 70.596 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.315 nan 4.420 nan 0.000 0.272 406 P C -0.822 176.504 177.300 0.042 0.000 1.223 406 P CA -0.354 62.773 63.100 0.046 0.000 0.784 406 P CB 0.780 32.501 31.700 0.035 0.000 0.923 407 S N 1.932 117.607 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.511 174.126 174.600 0.062 0.000 1.660 407 S CA -0.531 57.673 58.200 0.006 0.000 1.273 407 S CB -0.999 62.168 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.128 125.718 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.255 176.392 176.117 0.033 0.000 1.143 408 I CA 0.433 61.734 61.300 0.001 0.000 1.364 408 I CB -0.561 37.438 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.315 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.300 176.456 176.117 0.064 0.000 1.041 409 I CA -0.607 60.729 61.300 0.060 0.000 1.053 409 I CB 1.325 39.362 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.448 118.214 115.700 0.110 0.000 2.586 410 S HA 0.533 5.003 4.470 0.000 0.000 0.274 410 S C -2.380 172.241 174.600 0.034 0.000 1.281 410 S CA -0.807 57.480 58.200 0.145 0.000 1.035 410 S CB 0.493 63.912 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.089 nan 4.420 nan 0.000 0.266 411 P C -0.524 176.435 177.300 -0.567 0.000 1.195 411 P CA -0.303 62.588 63.100 -0.348 0.000 0.768 411 P CB 0.278 31.648 31.700 -0.549 0.000 0.838 412 N N 2.532 121.036 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.054 174.286 175.510 -0.284 0.000 1.167 412 N CA 0.080 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.636 37.741 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.530 122.783 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.794 176.530 175.900 -0.273 0.000 1.133 413 Y CA -0.465 57.477 58.100 -0.262 0.000 1.265 413 Y CB 1.107 39.308 38.460 -0.433 0.000 1.218 413 Y HN 0.202 nan 8.280 nan 0.000 0.508 414 L N 4.897 126.018 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.155 175.536 176.870 -0.299 0.000 1.046 414 L CA -0.433 54.338 54.840 -0.115 0.000 0.805 414 L CB 0.530 42.564 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.115 124.056 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.434 176.136 175.800 -0.163 0.000 1.072 415 F CA -0.712 57.220 58.000 -0.115 0.000 0.989 415 F CB 1.685 40.505 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.800 123.409 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.137 176.006 176.117 0.045 0.000 1.040 416 I CA -0.765 60.515 61.300 -0.034 0.000 1.171 416 I CB 0.882 38.756 38.000 -0.210 0.000 1.312 416 I HN 0.414 nan 8.210 nan 0.000 0.470 417 K N 5.187 125.594 120.400 0.011 0.000 2.245 417 K HA 0.154 4.475 4.320 0.000 0.000 0.281 417 K C -0.298 176.355 176.600 0.088 0.000 1.079 417 K CA 0.133 56.461 56.287 0.070 0.000 1.000 417 K CB 0.194 32.730 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.571 118.210 114.554 0.142 0.000 2.767 418 T HA 0.232 4.583 4.350 0.000 0.000 0.288 418 T C 0.096 174.862 174.700 0.110 0.000 0.963 418 T CA -0.682 61.500 62.100 0.138 0.000 1.019 418 T CB 0.485 69.472 68.868 0.197 0.000 0.923 418 T HN 0.260 nan 8.240 nan 0.000 0.468 419 N N 3.207 121.953 118.700 0.077 0.000 3.105 419 N HA 0.255 4.995 4.740 0.000 0.000 0.256 419 N C -0.586 174.961 175.510 0.061 0.000 1.174 419 N CA -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.169 38.674 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.343 122.612 121.223 0.076 0.000 2.461 420 L HA 0.167 4.507 4.340 0.000 0.000 0.272 420 L C 0.363 177.267 176.870 0.057 0.000 1.197 420 L CA 0.598 55.481 54.840 0.071 0.000 0.836 420 L CB 0.400 42.508 42.059 0.082 0.000 1.105 420 L HN 0.261 nan 8.230 nan 0.000 0.477 421 K N 4.539 124.969 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.068 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.850 56.287 0.048 0.000 0.864 421 K CB 0.671 33.192 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.771 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.245 4.120 0.000 0.000 0.305 422 V C 0.921 177.085 176.094 0.117 0.000 1.065 422 V CA 0.269 62.619 62.300 0.084 0.000 1.116 422 V CB 1.124 33.001 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.415 118.036 114.554 0.112 0.000 2.886 423 T HA 0.742 5.093 4.350 0.000 0.000 0.292 423 T C -0.984 173.804 174.700 0.147 0.000 1.012 423 T CA -0.610 61.547 62.100 0.095 0.000 0.982 423 T CB 1.580 70.451 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.172 121.487 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.568 175.350 175.900 0.030 0.000 1.085 424 Y CA -1.897 56.222 58.100 0.032 0.000 1.096 424 Y CB 0.861 39.352 38.460 0.051 0.000 1.301 424 Y HN 0.873 nan 8.280 nan 0.000 0.493 425 A N 2.119 125.031 122.820 0.153 0.000 2.260 425 A HA 0.420 4.740 4.320 0.000 0.000 0.308 425 A C 0.717 178.377 177.584 0.127 0.000 1.254 425 A CA -0.692 51.374 52.037 0.048 0.000 0.874 425 A CB -0.048 18.999 19.000 0.078 0.000 1.153 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.000 123.214 121.223 -0.015 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.438 179.383 176.870 0.124 0.000 1.077 426 L CA 2.608 57.489 54.840 0.068 0.000 0.769 426 L CB -0.370 41.686 42.059 -0.006 0.000 0.890 426 L HN 1.016 nan 8.230 nan 0.000 0.435 427 N N -1.216 117.522 118.700 0.062 0.000 2.207 427 N HA -0.154 4.587 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.525 53.596 53.050 0.034 0.000 0.858 427 N CB -0.226 38.245 38.487 -0.028 0.000 0.991 427 N HN 0.078 nan 8.380 nan 0.000 0.427 428 K N 0.348 120.800 120.400 0.087 0.000 2.360 428 K HA 0.004 4.324 4.320 0.000 0.000 0.201 428 K C 0.244 176.907 176.600 0.105 0.000 1.046 428 K CA 0.226 56.575 56.287 0.103 0.000 0.945 428 K CB -0.197 32.412 32.500 0.181 0.000 0.750 428 K HN 0.389 nan 8.250 nan 0.000 0.464 429 L N 1.993 123.294 121.223 0.130 0.000 2.276 429 L HA 0.031 4.371 4.340 0.000 0.000 0.286 429 L C 0.978 177.860 176.870 0.020 0.000 1.061 429 L CA -0.161 54.735 54.840 0.093 0.000 0.807 429 L CB 1.111 43.243 42.059 0.121 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.134 121.898 119.800 -0.060 0.000 2.394 430 Q HA 0.160 4.501 4.340 0.000 0.000 0.218 430 Q C 0.044 175.921 176.000 -0.205 0.000 0.907 430 Q CA 0.461 56.187 55.803 -0.128 0.000 0.919 430 Q CB 0.625 29.255 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.460 120.460 120.200 -0.333 0.000 2.254 431 E HA 0.301 4.651 4.350 0.000 0.000 0.258 431 E C -0.624 175.945 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.330 30.483 29.700 -0.911 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.326 115.401 115.700 0.046 0.000 2.596 432 S HA -0.019 4.451 4.470 0.000 0.000 0.260 432 S C 0.903 175.588 174.600 0.142 0.000 1.336 432 S CA 0.048 58.309 58.200 0.103 0.000 0.993 432 S CB 0.354 63.611 63.200 0.095 0.000 0.923 432 S HN 0.500 nan 8.310 nan 0.000 0.567 433 E N 0.379 120.625 120.200 0.076 0.000 2.118 433 E HA -0.241 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.508 57.926 56.400 0.031 0.000 0.804 433 E CB -0.123 29.619 29.700 0.071 0.000 0.741 433 E HN 0.700 nan 8.360 nan 0.000 0.458 434 Q N 0.283 120.136 119.800 0.088 0.000 2.084 434 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 434 Q C 1.791 177.852 176.000 0.102 0.000 0.978 434 Q CA 1.910 57.761 55.803 0.081 0.000 0.844 434 Q CB -0.441 28.349 28.738 0.087 0.000 0.898 434 Q HN 0.463 nan 8.270 nan 0.000 0.426 435 W N 0.194 121.479 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.606 4.660 0.000 0.000 0.284 435 W C 1.591 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.049 58.380 57.345 -0.023 0.000 1.271 435 W CB -0.128 29.318 29.460 -0.023 0.000 1.114 435 W HN 0.301 nan 8.180 nan 0.000 0.559 436 L N 0.899 122.107 121.223 -0.025 0.000 2.027 436 L HA -0.164 4.176 4.340 0.000 0.000 0.206 436 L C 2.367 179.052 176.870 -0.308 0.000 1.074 436 L CA 2.194 56.855 54.840 -0.298 0.000 0.745 436 L CB -0.672 41.319 42.059 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.077 120.182 120.200 -0.157 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.885 178.396 176.600 -0.148 0.000 1.007 437 E CA 1.185 57.522 56.400 -0.105 0.000 0.809 437 E CB -0.586 29.092 29.700 -0.037 0.000 0.749 437 E HN 0.698 nan 8.360 nan 0.000 0.450 438 G N 0.370 109.057 108.800 -0.188 0.000 2.653 438 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 438 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 438 G C 1.359 176.073 174.900 -0.310 0.000 1.138 438 G CA 0.486 45.467 45.100 -0.198 0.000 0.782 438 G HN 0.083 nan 8.290 nan 0.000 0.535 439 Q N -0.454 119.098 119.800 -0.413 0.000 2.471 439 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 439 Q C 2.392 178.259 176.000 -0.220 0.000 0.886 439 Q CA 0.348 55.882 55.803 -0.449 0.000 0.953 439 Q CB 0.023 28.261 28.738 -0.834 0.000 1.108 439 Q HN 0.571 nan 8.270 nan 0.000 0.575 440 I N -1.465 119.006 120.570 -0.164 0.000 2.333 440 I HA -0.030 4.140 4.170 0.000 0.000 0.246 440 I C 2.060 178.170 176.117 -0.012 0.000 1.106 440 I CA 1.170 62.431 61.300 -0.064 0.000 1.411 440 I CB -0.411 37.566 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.350 121.925 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.517 177.692 176.117 0.097 0.000 1.225 441 I CA 1.513 62.871 61.300 0.096 0.000 1.472 441 I CB -0.474 37.623 38.000 0.162 0.000 1.094 441 I HN 0.192 nan 8.210 nan 0.000 0.454 442 D N 1.441 121.856 120.400 0.024 0.000 2.219 442 D HA -0.126 4.514 4.640 0.000 0.000 0.205 442 D C 2.019 178.354 176.300 0.058 0.000 0.970 442 D CA 0.876 54.895 54.000 0.032 0.000 0.851 442 D CB 0.053 40.839 40.800 -0.022 0.000 0.943 442 D HN 0.398 nan 8.370 nan 0.000 0.488 443 K N 0.404 120.837 120.400 0.055 0.000 2.078 443 K HA 0.111 4.431 4.320 0.000 0.000 0.203 443 K C 2.361 179.006 176.600 0.075 0.000 1.043 443 K CA 0.023 56.381 56.287 0.118 0.000 0.960 443 K CB -0.460 32.120 32.500 0.133 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.784 122.353 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.830 4.170 0.000 0.000 0.253 444 I C 2.036 178.006 176.117 -0.245 0.000 1.112 444 I CA 1.608 62.819 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.479 38.000 -0.307 0.000 1.060 444 I HN 0.235 nan 8.210 nan 0.000 0.428 445 D N 0.443 120.801 120.400 -0.070 0.000 2.123 445 D HA -0.166 4.474 4.640 0.000 0.000 0.200 445 D C 2.399 178.741 176.300 0.070 0.000 0.976 445 D CA 0.796 54.853 54.000 0.096 0.000 0.831 445 D CB 0.002 40.945 40.800 0.238 0.000 0.974 445 D HN -0.019 nan 8.370 nan 0.000 0.469 446 R N -0.512 120.024 120.500 0.060 0.000 2.103 446 R HA -0.206 4.134 4.340 0.000 0.000 0.242 446 R C 2.098 178.364 176.300 -0.057 0.000 1.142 446 R CA 1.242 57.384 56.100 0.068 0.000 0.960 446 R CB -0.757 29.648 30.300 0.175 0.000 0.858 446 R HN 0.372 nan 8.270 nan 0.000 0.439 447 Y N 0.325 120.338 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.931 177.614 175.900 -0.363 0.000 1.127 447 Y CA 1.625 59.177 58.100 -0.913 0.000 1.104 447 Y CB -1.304 36.337 38.460 -1.365 0.000 0.983 447 Y HN 0.017 nan 8.280 nan 0.000 0.483 448 Y N 0.968 120.873 120.300 -0.657 0.000 1.997 448 Y HA -0.411 4.139 4.550 0.000 0.000 0.265 448 Y C 2.994 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.373 61.170 58.100 -0.505 0.000 1.106 448 Y CB -1.227 37.130 38.460 -0.173 0.000 0.940 448 Y HN 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.456 112.108 114.554 0.017 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.299 175.976 174.700 -0.039 0.000 1.145 449 T CA 1.518 63.620 62.100 0.005 0.000 1.092 449 T CB -0.144 68.748 68.868 0.039 0.000 0.908 449 T HN 0.488 nan 8.240 nan 0.000 0.526 450 E N 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.218 177.766 176.600 -0.086 0.000 0.908 450 E CA 0.611 56.980 56.400 -0.051 0.000 0.915 450 E CB 0.386 30.093 29.700 0.011 0.000 0.890 450 E HN 0.481 nan 8.360 nan 0.000 0.484 451 D N -0.269 120.003 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.829 177.973 176.300 -0.261 0.000 1.013 451 D CA 0.403 54.281 54.000 -0.202 0.000 0.910 451 D CB 0.481 41.190 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.963 120.622 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.680 176.692 176.094 -0.137 0.000 1.069 452 V CA 0.576 62.689 62.300 -0.312 0.000 1.089 452 V CB -0.013 31.503 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.980 121.127 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.795 175.732 176.600 -0.122 0.000 1.193 453 E CA 0.110 56.481 56.400 -0.049 0.000 1.228 453 E CB 0.034 29.741 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.304 120.786 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.367 176.117 -0.157 0.000 1.246 454 I CA -1.033 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 39.717 38.000 -0.052 0.000 1.267 454 I HN 0.065 nan 8.210 nan 0.000 0.451 455 F N 3.330 123.279 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.856 176.655 175.800 -0.002 0.000 1.101 455 F CA -0.251 57.742 58.000 -0.010 0.000 1.226 455 F CB 0.044 39.041 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.630 120.464 118.700 0.222 0.000 2.650 456 N HA -0.246 4.495 4.740 0.000 0.000 0.272 456 N C -0.534 175.040 175.510 0.106 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.673 37.872 38.487 0.097 0.000 0.902 456 N HN 0.539 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.506 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.748 173.897 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.752 64.958 63.200 0.011 0.000 1.150 457 S HN 0.568 nan 8.310 nan 0.000 0.479 458 S N 0.894 116.623 115.700 0.049 0.000 2.685 458 S HA 0.827 5.297 4.470 0.000 0.000 0.282 458 S C -1.424 173.183 174.600 0.011 0.000 1.159 458 S CA -0.761 57.465 58.200 0.043 0.000 0.833 458 S CB 1.363 64.595 63.200 0.054 0.000 1.151 458 S HN 0.895 nan 8.310 nan 0.000 0.485 459 F N 0.587 120.437 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.951 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.366 58.000 -0.159 0.000 0.915 459 F CB 1.737 40.601 39.000 -0.227 0.000 1.186 459 F HN 1.024 nan 8.300 nan 0.000 0.456 460 A N 6.462 128.872 122.820 -0.684 0.000 2.375 460 A HA 0.324 4.645 4.320 0.000 0.000 0.295 460 A C 0.464 177.576 177.584 -0.787 0.000 1.066 460 A CA -0.738 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.554 20.381 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.731 121.911 120.400 -0.366 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.025 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.361 58.525 56.287 -0.204 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.377 115.951 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.294 4.470 0.000 0.000 0.232 462 S C 1.986 176.434 174.600 -0.254 0.000 1.025 462 S CA 1.506 59.598 58.200 -0.180 0.000 0.993 462 S CB -0.173 62.947 63.200 -0.132 0.000 0.808 462 S HN 0.356 nan 8.310 nan 0.000 0.478 463 K N 0.698 120.865 120.400 -0.388 0.000 2.167 463 K HA 0.132 4.452 4.320 0.000 0.000 0.203 463 K C 2.384 178.576 176.600 -0.679 0.000 1.052 463 K CA 1.207 57.211 56.287 -0.471 0.000 0.956 463 K CB -0.203 31.996 32.500 -0.502 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.566 118.507 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.377 177.527 176.300 -0.251 0.000 1.079 464 M CA 1.355 56.192 55.300 -0.772 0.000 1.146 464 M CB -0.082 32.191 32.600 -0.545 0.000 1.374 464 M HN -0.022 nan 8.290 nan 0.000 0.435 465 L N 1.290 122.396 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.860 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.686 56.472 54.840 -0.089 0.000 0.798 465 L CB -1.015 41.001 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.518 111.969 114.554 -0.112 0.000 2.737 466 T HA -0.246 4.104 4.350 0.000 0.000 0.265 466 T C 1.794 176.440 174.700 -0.091 0.000 1.038 466 T CA 1.120 63.154 62.100 -0.111 0.000 1.144 466 T CB -0.568 68.209 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.041 121.223 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.913 178.763 175.900 -0.084 0.000 1.155 467 Y CA 1.169 59.193 58.100 -0.127 0.000 1.164 467 Y CB -0.526 37.861 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.207 120.163 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.708 177.805 176.094 0.005 0.000 1.047 468 V CA 2.233 64.550 62.300 0.030 0.000 1.015 468 V CB -0.567 31.267 31.823 0.018 0.000 0.642 468 V HN 0.375 nan 8.190 nan 0.000 0.446 469 D N -0.143 120.249 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.326 177.608 176.300 -0.030 0.000 0.988 469 D CA 1.296 55.283 54.000 -0.021 0.000 0.864 469 D CB -0.315 40.461 40.800 -0.040 0.000 0.928 469 D HN 0.463 nan 8.370 nan 0.000 0.469 470 D N -0.777 119.596 120.400 -0.045 0.000 3.168 470 D HA 0.309 4.949 4.640 0.000 0.000 0.255 470 D C 0.209 176.492 176.300 -0.029 0.000 1.314 470 D CA -0.233 53.731 54.000 -0.060 0.000 0.900 470 D CB -0.248 40.475 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.608 123.421 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.147 177.746 177.584 0.026 0.000 1.199 471 A CA -0.343 51.687 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.632 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.622 116.810 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.104 176.265 176.300 0.114 0.000 1.288 472 D CA -0.427 53.642 54.000 0.116 0.000 0.784 472 D CB 0.477 41.355 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.044 119.065 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.537 174.825 175.328 0.057 0.000 0.988 473 H CA 1.396 57.474 56.048 0.050 0.000 1.178 473 H CB 0.293 30.082 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.961 114.828 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.198 173.524 174.600 0.203 0.000 0.872 474 S CA -0.333 57.945 58.200 0.131 0.000 0.794 474 S CB -0.661 62.624 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.565 125.611 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.487 177.623 176.094 0.069 0.000 0.689 475 V CA 1.522 63.900 62.300 0.129 0.000 0.965 475 V CB -2.522 29.341 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.804 121.415 120.570 0.069 0.000 2.235 476 I HA 0.303 4.473 4.170 0.000 0.000 0.241 476 I C 1.569 177.691 176.117 0.008 0.000 1.085 476 I CA 1.798 63.112 61.300 0.023 0.000 1.378 476 I CB 0.115 38.124 38.000 0.015 0.000 1.076 476 I HN 0.752 nan 8.210 nan 0.000 0.415 477 G N -0.566 108.245 108.800 0.019 0.000 2.815 477 G HA2 0.594 4.555 3.960 0.000 0.000 0.305 477 G HA3 0.594 4.555 3.960 0.000 0.000 0.305 477 G C -1.426 173.485 174.900 0.018 0.000 1.277 477 G CA 0.187 45.291 45.100 0.007 0.000 0.795 477 G HN 0.260 nan 8.290 nan 0.000 0.528 478 S N -1.522 114.184 115.700 0.009 0.000 2.558 478 S HA 0.759 5.229 4.470 0.000 0.000 0.277 478 S C -0.941 173.665 174.600 0.010 0.000 1.143 478 S CA -0.348 57.862 58.200 0.017 0.000 0.865 478 S CB 1.382 64.592 63.200 0.017 0.000 1.102 478 S HN 1.100 nan 8.310 nan 0.000 0.454 479 S N 0.580 116.291 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.443 174.174 174.600 0.028 0.000 1.119 479 S CA -0.387 57.823 58.200 0.017 0.000 0.937 479 S CB 1.534 64.743 63.200 0.015 0.000 1.150 479 S HN 1.789 nan 8.310 nan 0.000 0.521 480 A N 0.448 123.286 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.355 176.254 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.410 20.448 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.871 116.454 114.554 0.048 0.000 3.355 481 T HA 0.525 4.875 4.350 0.000 0.000 0.324 481 T C -0.470 174.255 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.149 69.028 68.868 0.018 0.000 1.027 481 T HN 1.128 nan 8.240 nan 0.000 0.456 482 I N 0.434 121.033 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 4.170 0.000 0.000 0.308 482 I C -0.880 175.252 176.117 0.025 0.000 1.016 482 I CA -0.972 60.357 61.300 0.049 0.000 1.098 482 I CB 2.119 40.164 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.845 123.661 119.800 0.027 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.416 174.614 176.000 0.050 0.000 1.085 483 Q CA -0.955 54.873 55.803 0.041 0.000 0.807 483 Q CB 3.168 31.956 28.738 0.085 0.000 1.405 483 Q HN 0.655 nan 8.270 nan 0.000 0.419 484 M N 1.649 121.269 119.600 0.034 0.000 2.235 484 M HA 0.402 4.882 4.480 0.000 0.000 0.351 484 M C -0.748 175.667 176.300 0.191 0.000 1.178 484 M CA -0.516 54.828 55.300 0.073 0.000 1.143 484 M CB 0.999 33.617 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.566 122.566 119.914 0.144 0.000 2.540 485 V HA 0.563 4.684 4.120 0.000 0.000 0.302 485 V C -0.586 175.581 176.094 0.122 0.000 1.035 485 V CA -0.827 61.488 62.300 0.026 0.000 0.873 485 V CB 1.843 33.502 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.145 122.673 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.423 175.902 176.300 0.042 0.000 0.952 486 R CA -0.359 55.747 56.100 0.010 0.000 0.842 486 R CB 1.399 31.562 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.988 122.282 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.839 175.825 176.600 0.106 0.000 1.037 487 E CA -0.337 56.152 56.400 0.147 0.000 0.854 487 E CB 1.432 31.275 29.700 0.237 0.000 1.051 487 E HN 0.184 nan 8.360 nan 0.000 0.409 488 V N 5.795 125.765 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.115 176.257 176.094 0.080 0.000 1.016 488 V CA -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.036 32.947 31.823 0.148 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.394 123.216 119.800 0.037 0.000 2.354 489 Q HA 0.237 4.577 4.340 0.000 0.000 0.244 489 Q C 0.186 176.200 176.000 0.024 0.000 0.969 489 Q CA -0.667 55.154 55.803 0.030 0.000 0.885 489 Q CB 0.377 29.111 28.738 -0.008 0.000 1.241 489 Q HN 0.684 nan 8.270 nan 0.000 0.461 490 N N 0.625 119.364 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.015 175.520 175.510 0.041 0.000 1.257 490 N CA 0.559 53.642 53.050 0.054 0.000 0.717 490 N CB -0.660 37.796 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.525 122.476 119.950 0.002 0.000 2.333 491 F HA -0.052 4.475 4.527 0.000 0.000 0.300 491 F C 1.874 177.772 175.800 0.162 0.000 1.083 491 F CA 0.908 58.948 58.000 0.067 0.000 1.395 491 F CB -0.807 38.058 39.000 -0.225 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.878 122.383 120.300 -1.326 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.850 176.499 175.900 -0.419 0.000 1.155 492 Y CA 1.672 59.075 58.100 -1.162 0.000 1.164 492 Y CB -0.208 37.696 38.460 -0.927 0.000 0.978 492 Y HN 0.339 nan 8.280 nan 0.000 0.513 493 K N -1.183 118.931 120.400 -0.476 0.000 2.557 493 K HA 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.473 175.564 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.316 33.473 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.287 113.421 114.554 -1.411 0.000 2.748 494 T HA 0.293 4.643 4.350 0.000 0.000 0.304 494 T C -2.029 172.371 174.700 -0.501 0.000 1.041 494 T CA -0.909 60.601 62.100 -0.983 0.000 1.033 494 T CB 0.110 68.391 68.868 -0.978 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.087 nan 4.420 nan 0.000 0.271 495 P C 1.344 178.655 177.300 0.018 0.000 1.244 495 P CA -0.396 62.624 63.100 -0.132 0.000 0.793 495 P CB 0.392 32.017 31.700 -0.126 0.000 0.984 496 E N 1.007 121.221 120.200 0.023 0.000 2.108 496 E HA -0.275 4.075 4.350 0.000 0.000 0.203 496 E C 1.172 177.769 176.600 -0.005 0.000 1.022 496 E CA 2.338 58.760 56.400 0.037 0.000 0.823 496 E CB -1.356 28.344 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.301 124.111 122.820 -0.017 0.000 2.379 497 A HA 0.481 4.802 4.320 0.000 0.000 0.236 497 A C 0.948 178.518 177.584 -0.024 0.000 1.272 497 A CA 0.623 52.636 52.037 -0.040 0.000 0.886 497 A CB -0.263 18.715 19.000 -0.037 0.000 0.962 497 A HN 0.499 nan 8.150 nan 0.000 0.504 498 G N -0.179 108.643 108.800 0.036 0.000 2.814 498 G HA2 -0.080 3.881 3.960 0.000 0.000 0.677 498 G HA3 -0.080 3.881 3.960 0.000 0.000 0.677 498 G C -0.155 174.698 174.900 -0.078 0.000 1.429 498 G CA -0.181 44.931 45.100 0.019 0.000 0.868 498 G HN 1.571 nan 8.290 nan 0.000 0.553 499 I N -1.443 119.057 120.570 -0.116 0.000 2.460 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.047 176.080 176.117 -0.139 0.000 0.989 499 I CA -1.279 59.927 61.300 -0.158 0.000 1.173 499 I CB 1.875 39.747 38.000 -0.213 0.000 1.338 499 I HN 0.853 nan 8.210 nan 0.000 0.456 500 K N 3.827 124.133 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.979 175.520 176.600 -0.170 0.000 1.017 500 K CA -0.753 55.477 56.287 -0.094 0.000 0.851 500 K CB 1.460 33.939 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.241 120.545 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.161 175.752 175.900 0.022 0.000 1.103 501 Y CA -0.109 58.001 58.100 0.017 0.000 1.287 501 Y CB 0.286 38.770 38.460 0.040 0.000 1.108 501 Y HN 0.718 nan 8.280 nan 0.000 0.529 502 N N 0.370 119.162 118.700 0.154 0.000 2.753 502 N HA -0.230 4.511 4.740 0.000 0.000 0.251 502 N C -1.263 174.370 175.510 0.205 0.000 1.097 502 N CA 1.106 54.231 53.050 0.125 0.000 0.786 502 N CB -1.731 36.805 38.487 0.082 0.000 1.137 502 N HN 0.430 nan 8.380 nan 0.000 0.566 503 N N -0.414 118.423 118.700 0.228 0.000 2.610 503 N HA 0.260 5.001 4.740 0.000 0.000 0.264 503 N C -1.029 174.568 175.510 0.145 0.000 1.348 503 N CA -0.609 52.567 53.050 0.209 0.000 0.819 503 N CB 1.332 39.918 38.487 0.166 0.000 1.521 503 N HN -0.022 nan 8.380 nan 0.000 0.497 504 Q N 1.599 121.468 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.385 175.634 176.000 0.032 0.000 0.920 504 Q CA -0.534 55.325 55.803 0.093 0.000 0.927 504 Q CB 1.056 29.851 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.180 119.418 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.799 175.329 176.117 0.017 0.000 1.091 505 I CA -1.214 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.837 39.808 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.780 121.170 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.174 175.358 176.600 -0.113 0.000 0.969 506 K CA -0.850 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.743 33.211 32.500 -0.053 0.000 1.080 506 K HN 0.462 nan 8.250 nan 0.000 0.441 507 D N 1.788 122.047 120.400 -0.234 0.000 2.520 507 D HA -0.030 4.611 4.640 0.000 0.000 0.243 507 D C 0.423 176.728 176.300 0.008 0.000 1.160 507 D CA 0.933 54.816 54.000 -0.195 0.000 0.877 507 D CB 0.283 40.982 40.800 -0.170 0.000 1.150 507 D HN 0.560 nan 8.370 nan 0.000 0.494 508 R N 0.653 121.232 120.500 0.132 0.000 3.603 508 R HA -0.267 4.073 4.340 0.000 0.000 0.479 508 R C 1.674 178.040 176.300 0.110 0.000 0.745 508 R CA 1.113 57.293 56.100 0.132 0.000 1.476 508 R CB -1.896 28.462 30.300 0.096 0.000 2.147 508 R HN 0.441 nan 8.270 nan 0.000 0.447 509 S N 0.751 116.510 115.700 0.097 0.000 2.392 509 S HA -0.139 4.331 4.470 0.000 0.000 0.232 509 S C 0.985 175.640 174.600 0.092 0.000 1.041 509 S CA 1.444 59.686 58.200 0.071 0.000 1.026 509 S CB -0.057 63.168 63.200 0.042 0.000 0.845 509 S HN 0.375 nan 8.310 nan 0.000 0.465 510 M N 2.483 122.159 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.552 176.300 0.107 0.000 1.439 510 M CA 0.194 55.575 55.300 0.135 0.000 1.131 510 M CB 0.200 32.890 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.486 123.767 120.200 0.135 0.000 2.363 511 E HA 0.461 4.811 4.350 0.000 0.000 0.281 511 E C -1.550 175.150 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.241 30.992 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.030 117.782 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.415 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.439 58.200 0.128 0.000 0.994 512 S CB 0.631 63.874 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.434 119.275 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.041 175.479 175.510 0.015 0.000 1.311 513 N CA -0.141 53.021 53.050 0.186 0.000 0.909 513 N CB -0.769 37.870 38.487 0.252 0.000 1.167 513 N HN 0.830 nan 8.380 nan 0.000 0.476 514 T N -2.652 111.884 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.021 174.631 174.700 -0.079 0.000 1.008 514 T CA -0.735 61.249 62.100 -0.194 0.000 1.067 514 T CB 0.049 68.849 68.868 -0.112 0.000 0.996 514 T HN 0.546 nan 8.240 nan 0.000 0.513 515 F N -1.705 118.285 119.950 0.067 0.000 2.643 515 F HA 0.758 5.285 4.527 0.000 0.000 0.314 515 F C -0.381 175.500 175.800 0.136 0.000 1.096 515 F CA -1.432 56.607 58.000 0.066 0.000 0.953 515 F CB 1.280 40.281 39.000 0.002 0.000 1.345 515 F HN 0.474 nan 8.300 nan 0.000 0.468 516 S N 1.440 117.381 115.700 0.401 0.000 2.537 516 S HA 0.467 4.937 4.470 0.000 0.000 0.275 516 S C -1.265 173.602 174.600 0.444 0.000 1.272 516 S CA -0.401 57.990 58.200 0.319 0.000 1.050 516 S CB 0.651 63.946 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.594 124.694 119.950 0.250 0.000 2.403 517 F HA 0.434 4.962 4.527 0.000 0.000 0.355 517 F C -0.135 175.666 175.800 0.000 0.000 1.119 517 F CA -1.515 56.566 58.000 0.134 0.000 1.007 517 F CB 0.502 39.677 39.000 0.290 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.704 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.481 175.510 -1.022 0.000 1.208 518 N CA 0.090 52.746 53.050 -0.656 0.000 1.029 518 N CB 0.170 38.448 38.487 -0.349 0.000 1.403 518 N HN 0.587 nan 8.380 nan 0.000 0.500 519 S N 1.576 116.624 115.700 -1.087 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.033 174.600 -0.385 0.000 1.304 519 S CA -0.131 57.641 58.200 -0.713 0.000 1.063 519 S CB 0.983 63.911 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.252 111.922 108.800 -0.217 0.000 2.462 520 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 520 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 520 G C 0.864 175.696 174.900 -0.112 0.000 1.121 520 G CA 0.172 45.192 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.158 120.595 120.500 -0.105 0.000 2.801 521 R HA 0.372 4.712 4.340 0.000 0.000 0.273 521 R C 0.053 176.298 176.300 -0.092 0.000 1.080 521 R CA 0.143 56.197 56.100 -0.077 0.000 1.197 521 R CB 0.297 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.189 nan 8.270 nan 0.000 0.535 522 K N 0.030 120.392 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.327 175.245 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.056 34.527 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.014 120.900 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.762 4.120 0.000 0.000 0.305 523 V C -1.626 174.451 176.094 -0.029 0.000 1.232 523 V CA -0.745 61.535 62.300 -0.033 0.000 1.043 523 V CB 2.577 34.381 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.491 123.393 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.564 175.522 176.094 -0.013 0.000 1.085 524 V CA -0.609 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.055 33.870 31.823 -0.014 0.000 1.017 524 V HN 0.932 nan 8.190 nan 0.000 0.428 525 N N 1.644 120.337 118.700 -0.012 0.000 3.046 525 N HA 0.529 5.269 4.740 0.000 0.000 0.243 525 N C -3.095 172.410 175.510 -0.008 0.000 1.452 525 N CA -1.175 51.870 53.050 -0.009 0.000 0.882 525 N CB 2.416 40.898 38.487 -0.007 0.000 1.425 525 N HN 0.297 nan 8.380 nan 0.000 0.517 526 P HA -0.162 nan 4.420 nan 0.000 0.014 526 P C -1.036 176.260 177.300 -0.006 0.000 0.563 526 P CA 1.244 64.341 63.100 -0.006 0.000 1.035 526 P CB -0.888 30.809 31.700 -0.006 0.000 1.909 527 D N -1.365 119.031 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.744 177.039 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.879 39.917 40.800 -0.005 0.000 1.050 527 D HN 0.467 nan 8.370 nan 0.000 0.426 528 T N -3.014 111.534 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.064 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.369 63.463 62.100 -0.011 0.000 1.033 528 T CB 1.336 70.196 68.868 -0.012 0.000 1.104 528 T HN 0.963 nan 8.240 nan 0.000 0.473 529 G N 0.661 109.452 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.081 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.081 3.960 0.000 0.000 0.265 529 G C 0.090 174.978 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.869 45.100 -0.015 0.000 1.017 529 G HN 0.261 nan 8.290 nan 0.000 0.472 530 L N 0.105 121.315 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.413 178.263 176.870 -0.034 0.000 1.083 530 L CA 2.119 56.943 54.840 -0.027 0.000 0.752 530 L CB -0.443 41.600 42.059 -0.027 0.000 0.899 530 L HN 0.762 nan 8.230 nan 0.000 0.433 531 E N 0.361 120.542 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.335 176.906 176.600 -0.050 0.000 1.130 531 E CA 0.937 57.314 56.400 -0.038 0.000 0.736 531 E CB -0.948 28.730 29.700 -0.037 0.000 1.298 531 E HN 0.577 nan 8.360 nan 0.000 0.400 532 E N -1.075 119.096 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.140 176.413 176.600 -0.078 0.000 1.477 532 E CA 2.189 58.553 56.400 -0.060 0.000 1.742 532 E CB -1.109 28.554 29.700 -0.062 0.000 1.842 532 E HN 0.449 nan 8.360 nan 0.000 0.499 533 D N 1.339 121.676 120.400 -0.104 0.000 2.278 533 D HA 0.503 5.143 4.640 0.000 0.000 0.245 533 D C -0.457 175.733 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.153 54.000 -0.143 0.000 0.834 533 D CB 1.240 41.939 40.800 -0.169 0.000 1.194 533 D HN 0.316 nan 8.370 nan 0.000 0.481 534 V N 2.054 121.849 119.914 -0.199 0.000 2.681 534 V HA -0.011 4.110 4.120 0.000 0.000 0.306 534 V C 0.371 176.237 176.094 -0.380 0.000 1.077 534 V CA 0.252 62.406 62.300 -0.245 0.000 1.224 534 V CB -0.412 31.267 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.673 127.707 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.635 176.114 176.870 -0.203 0.000 1.000 535 L CA -0.736 53.918 54.840 -0.310 0.000 0.819 535 L CB 1.643 43.618 42.059 -0.139 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.439 118.871 120.300 0.017 0.000 2.576 536 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 536 Y C -0.785 175.136 175.900 0.035 0.000 1.018 536 Y CA -1.624 56.489 58.100 0.022 0.000 1.050 536 Y CB 1.486 39.953 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.743 122.262 120.400 0.199 0.000 2.343 537 D HA 0.375 5.016 4.640 0.000 0.000 0.255 537 D C -0.892 175.372 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.274 54.000 0.070 0.000 0.875 537 D CB 1.840 42.653 40.800 0.022 0.000 1.136 537 D HN 0.427 nan 8.370 nan 0.000 0.469 538 V N 3.263 123.097 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.442 175.310 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.298 0.000 1.014 538 V CB 2.472 34.149 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.780 123.012 120.500 -0.447 0.000 2.741 539 R HA 0.631 4.971 4.340 0.000 0.000 0.274 539 R C -2.108 174.040 176.300 -0.253 0.000 1.029 539 R CA -0.931 54.842 56.100 -0.545 0.000 0.880 539 R CB 1.452 31.534 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.724 122.147 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.687 175.305 176.117 -0.209 0.000 0.994 540 I CA -1.043 60.088 61.300 -0.282 0.000 1.191 540 I CB 1.919 39.584 38.000 -0.559 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.482 124.278 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.082 175.924 176.094 -0.146 0.000 1.115 541 V CA -0.534 61.695 62.300 -0.119 0.000 0.998 541 V CB 2.624 34.407 31.823 -0.067 0.000 1.042 541 V HN 0.850 nan 8.190 nan 0.000 0.433 542 S N 0.895 116.566 115.700 -0.049 0.000 2.690 542 S HA 0.799 5.269 4.470 0.000 0.000 0.291 542 S C -0.186 174.425 174.600 0.018 0.000 1.138 542 S CA -0.302 57.876 58.200 -0.037 0.000 1.013 542 S CB 1.782 65.003 63.200 0.035 0.000 1.053 542 S HN 1.058 nan 8.310 nan 0.000 0.539 543 T N -1.342 113.227 114.554 0.024 0.000 2.950 543 T HA 0.462 4.812 4.350 0.000 0.000 0.288 543 T C -0.738 174.087 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.597 69.474 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.900 122.410 120.400 0.183 0.000 2.548 544 D HA 0.034 4.674 4.640 0.000 0.000 0.231 544 D C 0.922 177.325 176.300 0.172 0.000 1.142 544 D CA 0.292 54.366 54.000 0.123 0.000 0.866 544 D CB 0.467 41.317 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.321 121.896 120.500 0.125 0.000 2.543 545 R HA 0.103 4.443 4.340 0.000 0.000 0.277 545 R C 0.278 176.649 176.300 0.119 0.000 1.074 545 R CA -0.675 55.555 56.100 0.216 0.000 1.076 545 R CB 0.606 30.992 30.300 0.143 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.212 122.688 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.425 176.766 176.300 0.068 0.000 1.269 546 D CA -0.279 53.774 54.000 0.088 0.000 1.028 546 D CB 0.415 41.265 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.563 114.169 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.257 175.881 174.600 0.040 0.000 0.975 547 S CA 0.608 58.831 58.200 0.039 0.000 0.949 547 S CB -0.336 62.884 63.200 0.032 0.000 0.761 547 S HN 0.643 nan 8.310 nan 0.000 0.536 548 K N 0.569 121.000 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.684 177.326 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.179 32.705 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.873 110.732 108.800 0.099 0.000 2.141 549 G HA2 -0.143 3.817 3.960 0.000 0.000 0.195 549 G HA3 -0.143 3.817 3.960 0.000 0.000 0.195 549 G C -0.287 174.769 174.900 0.260 0.000 1.012 549 G CA -0.089 45.108 45.100 0.162 0.000 0.696 549 G HN 0.267 nan 8.290 nan 0.000 0.508 550 I N 0.675 121.372 120.570 0.212 0.000 2.560 550 I HA 0.506 4.676 4.170 0.000 0.000 0.283 550 I C 0.646 176.838 176.117 0.125 0.000 1.115 550 I CA -0.356 61.025 61.300 0.135 0.000 1.066 550 I CB 1.610 39.648 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.311 114.177 108.800 0.110 0.000 2.601 551 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 551 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 551 G C -0.596 174.277 174.900 -0.044 0.000 1.246 551 G CA -0.492 44.657 45.100 0.082 0.000 1.012 551 G HN 0.281 nan 8.290 nan 0.000 0.494 552 K N -0.741 119.590 120.400 -0.115 0.000 2.090 552 K HA 0.492 4.812 4.320 0.000 0.000 0.250 552 K C -0.600 175.880 176.600 -0.199 0.000 1.004 552 K CA -0.668 55.503 56.287 -0.194 0.000 0.919 552 K CB 1.954 34.221 32.500 -0.388 0.000 1.045 552 K HN 0.134 nan 8.250 nan 0.000 0.471 553 V N 3.630 123.445 119.914 -0.165 0.000 2.313 553 V HA 0.339 4.459 4.120 0.000 0.000 0.278 553 V C 0.192 176.146 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.417 32.219 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.134 123.512 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.743 175.265 176.117 -0.182 0.000 1.016 554 I CA -0.873 60.249 61.300 -0.297 0.000 1.098 554 I CB 2.304 39.999 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.967 123.550 120.570 0.022 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.304 176.105 176.117 0.485 0.000 1.066 555 I CA -0.040 61.357 61.300 0.163 0.000 1.053 555 I CB 1.774 39.869 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.031 115.055 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.446 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.674 44.495 45.100 0.116 0.000 0.846 556 G HN 0.364 nan 8.290 nan 0.000 0.508 557 P HA 0.748 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.907 177.300 -0.922 0.000 1.299 557 P CA -0.345 62.246 63.100 -0.849 0.000 0.766 557 P CB 0.615 31.893 31.700 -0.704 0.000 1.226 558 F N -2.041 117.648 119.950 -0.435 0.000 2.980 558 F HA 0.666 5.193 4.527 0.000 0.000 0.335 558 F C 0.106 175.837 175.800 -0.115 0.000 1.210 558 F CA -0.812 57.022 58.000 -0.276 0.000 0.986 558 F CB 0.233 39.252 39.000 0.032 0.000 1.469 558 F HN 0.190 nan 8.300 nan 0.000 0.519 559 A N -0.333 122.719 122.820 0.387 0.000 2.269 559 A HA 0.578 4.899 4.320 0.000 0.000 0.327 559 A C 0.126 177.856 177.584 0.243 0.000 1.112 559 A CA -0.313 51.906 52.037 0.302 0.000 0.865 559 A CB 0.386 19.619 19.000 0.388 0.000 1.227 559 A HN 0.628 nan 8.150 nan 0.000 0.498 560 S N -0.305 115.495 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.783 175.463 174.600 0.132 0.000 0.958 560 S CA 0.507 58.785 58.200 0.131 0.000 0.943 560 S CB -0.586 62.666 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.982 109.874 108.800 0.153 0.000 2.452 561 G HA2 0.117 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.117 4.077 3.960 0.000 0.000 0.224 561 G C -1.244 173.792 174.900 0.226 0.000 1.208 561 G CA -0.440 44.787 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.208 120.402 120.400 0.350 0.000 2.340 562 D HA 0.260 4.900 4.640 0.000 0.000 0.220 562 D C 0.340 176.781 176.300 0.236 0.000 1.039 562 D CA 0.577 54.801 54.000 0.373 0.000 0.866 562 D CB 1.161 42.378 40.800 0.695 0.000 0.913 562 D HN 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.287 121.227 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.108 176.082 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.425 62.300 -0.241 0.000 0.871 563 V CB 1.966 33.316 31.823 -0.789 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.094 116.545 114.554 -0.171 0.000 2.729 564 T HA 0.480 4.830 4.350 0.000 0.000 0.296 564 T C -0.275 174.344 174.700 -0.134 0.000 0.928 564 T CA -0.643 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.440 69.277 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.502 123.663 120.200 -0.066 0.000 2.227 565 E HA 0.355 4.705 4.350 0.000 0.000 0.282 565 E C 0.072 176.668 176.600 -0.007 0.000 1.015 565 E CA -0.819 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.787 30.525 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.131 119.828 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.714 176.236 175.510 0.020 0.000 1.441 566 N CA -0.534 52.518 53.050 0.003 0.000 0.723 566 N CB 0.487 38.969 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.009 120.220 120.200 0.018 0.000 2.152 567 E HA -0.059 4.291 4.350 0.000 0.000 0.192 567 E C 0.487 177.105 176.600 0.030 0.000 0.983 567 E CA 1.139 57.554 56.400 0.024 0.000 0.818 567 E CB 0.184 29.895 29.700 0.019 0.000 0.758 567 E HN 0.319 nan 8.360 nan 0.000 0.467 568 N N 0.562 119.276 118.700 0.023 0.000 2.244 568 N HA 0.022 4.762 4.740 0.000 0.000 0.189 568 N C 0.506 176.039 175.510 0.039 0.000 1.047 568 N CA 0.449 53.516 53.050 0.028 0.000 0.870 568 N CB -0.111 38.385 38.487 0.015 0.000 1.041 568 N HN 0.107 nan 8.380 nan 0.000 0.448 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.064 4.107 4.170 0.000 0.000 0.286 569 I C 0.002 176.164 176.117 0.075 0.000 1.144 569 I CA 0.580 61.876 61.300 -0.007 0.000 1.370 569 I CB -0.019 37.907 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.339 127.264 119.800 0.209 0.000 2.379 570 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 570 Q C -2.542 173.673 176.000 0.358 0.000 1.068 570 Q CA -2.013 53.951 55.803 0.269 0.000 0.816 570 Q CB 2.282 31.109 28.738 0.149 0.000 1.387 570 Q HN 0.212 nan 8.270 nan 0.000 0.413 571 P HA -0.054 nan 4.420 nan 0.000 0.266 571 P C -0.571 176.745 177.300 0.027 0.000 1.195 571 P CA -0.148 62.832 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.816 123.051 120.300 -0.108 0.000 2.712 572 Y HA -0.084 4.467 4.550 0.000 0.000 0.333 572 Y C 1.738 177.650 175.900 0.019 0.000 1.225 572 Y CA 0.475 58.563 58.100 -0.020 0.000 1.499 572 Y CB -0.191 38.239 38.460 -0.051 0.000 1.288 572 Y HN 0.526 nan 8.280 nan 0.000 0.575 573 T N 1.786 116.111 114.554 -0.381 0.000 2.746 573 T HA 0.144 4.495 4.350 0.000 0.000 0.267 573 T C 0.823 175.263 174.700 -0.433 0.000 1.039 573 T CA 1.021 62.907 62.100 -0.357 0.000 1.142 573 T CB -0.560 68.172 68.868 -0.225 0.000 0.866 573 T HN 0.829 nan 8.240 nan 0.000 0.444 574 G N 0.485 108.824 108.800 -0.768 0.000 2.690 574 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 574 G C -1.395 173.451 174.900 -0.090 0.000 1.399 574 G CA -0.958 43.950 45.100 -0.319 0.000 0.890 574 G HN 0.217 nan 8.290 nan 0.000 0.485 575 N N 0.005 118.710 118.700 0.010 0.000 2.353 575 N HA 0.190 4.930 4.740 0.000 0.000 0.248 575 N C -0.127 175.458 175.510 0.125 0.000 1.240 575 N CA 0.890 53.963 53.050 0.038 0.000 0.862 575 N CB 1.181 39.632 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.858 121.389 120.400 0.219 0.000 3.982 576 D HA 0.023 4.663 4.640 0.000 0.000 0.231 576 D C -1.313 175.257 176.300 0.450 0.000 0.891 576 D CA -0.079 54.118 54.000 0.328 0.000 0.755 576 D CB -1.005 40.043 40.800 0.414 0.000 1.742 576 D HN 0.333 nan 8.370 nan 0.000 0.300 577 F N -1.697 118.260 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.593 174.169 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.781 58.000 -0.027 0.000 0.825 577 F CB 0.083 39.050 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.593 120.273 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.324 174.073 175.510 -0.187 0.000 0.982 578 N CA -0.684 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.511 39.988 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.173 121.380 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.062 176.663 176.600 0.002 0.000 0.987 579 K CA -0.876 55.333 56.287 -0.130 0.000 0.916 579 K CB 0.994 33.454 32.500 -0.066 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.010 120.274 121.223 0.102 0.000 2.365 580 L HA 0.620 4.960 4.340 0.000 0.000 0.267 580 L C -0.101 176.788 176.870 0.030 0.000 1.033 580 L CA -1.101 53.764 54.840 0.043 0.000 0.802 580 L CB 0.032 42.106 42.059 0.025 0.000 1.267 580 L HN 0.674 nan 8.230 nan 0.000 0.457 581 A N 1.976 124.798 122.820 0.005 0.000 2.526 581 A HA 0.174 4.495 4.320 0.000 0.000 0.267 581 A C 0.461 178.041 177.584 -0.005 0.000 1.095 581 A CA 0.119 52.155 52.037 -0.002 0.000 0.775 581 A CB -1.267 17.730 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.597 121.293 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -0.002 0.000 1.334 582 N CA 0.295 53.336 53.050 -0.015 0.000 1.202 582 N CB -0.309 38.164 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.120 114.582 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.621 175.233 174.600 0.021 0.000 0.989 583 S CA 0.585 58.791 58.200 0.010 0.000 0.951 583 S CB 0.066 63.273 63.200 0.011 0.000 0.759 583 S HN 0.367 nan 8.310 nan 0.000 0.523 584 D N 0.345 120.762 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.792 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.651 41.515 40.800 0.106 0.000 0.963 584 D HN 0.533 nan 8.370 nan 0.000 0.506 585 G N 1.946 110.755 108.800 0.015 0.000 2.225 585 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 585 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 585 G C 0.545 175.435 174.900 -0.017 0.000 0.988 585 G CA 0.014 45.117 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.776 121.251 120.500 -0.043 0.000 2.774 586 R HA 0.531 4.872 4.340 0.000 0.000 0.269 586 R C -0.075 176.128 176.300 -0.162 0.000 1.068 586 R CA 0.592 56.631 56.100 -0.101 0.000 1.180 586 R CB 0.419 30.597 30.300 -0.205 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.118 120.159 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.775 4.640 0.000 0.000 0.167 587 D C -1.595 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.208 54.000 -0.319 0.000 0.976 587 D CB 0.354 41.069 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.041 123.170 120.400 -0.451 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.592 174.738 176.600 -0.450 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.237 33.612 32.500 -0.208 0.000 1.288 588 K HN 0.275 nan 8.250 nan 0.000 0.452 589 Y N 1.024 121.232 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 589 Y C -0.393 175.297 175.900 -0.349 0.000 1.093 589 Y CA -0.656 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.289 39.768 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.306 120.125 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 590 Y C -0.508 175.376 175.900 -0.025 0.000 0.969 590 Y CA -1.388 56.748 58.100 0.061 0.000 1.052 590 Y CB 1.551 39.976 38.460 -0.058 0.000 1.215 590 Y HN 0.207 nan 8.280 nan 0.000 0.451 591 V N 5.066 125.030 119.914 0.084 0.000 2.655 591 V HA 0.035 4.155 4.120 0.000 0.000 0.300 591 V C 0.686 176.775 176.094 -0.008 0.000 1.044 591 V CA 0.461 62.722 62.300 -0.065 0.000 1.095 591 V CB 0.432 32.199 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.166 121.715 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.392 176.550 176.117 0.068 0.000 1.474 592 I CA 0.133 61.438 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.012 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.501 110.337 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.001 174.900 0.064 0.000 1.208 593 G CA -0.025 45.157 45.100 0.137 0.000 0.946 593 G HN 0.510 nan 8.290 nan 0.000 0.481 594 E N -1.290 118.959 120.200 0.082 0.000 2.396 594 E HA 0.508 4.859 4.350 0.000 0.000 0.280 594 E C -1.684 174.902 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.510 31.203 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.214 120.700 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.093 175.865 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.253 0.000 1.225 595 I CB 1.077 38.715 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.722 122.330 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.200 175.682 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.690 53.050 -0.069 0.000 0.937 596 N CB 0.467 38.944 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.733 124.061 120.300 0.047 0.000 2.114 597 Y HA -0.067 4.483 4.550 0.000 0.000 0.284 597 Y C -0.728 175.199 175.900 0.044 0.000 1.143 597 Y CA 1.334 59.463 58.100 0.048 0.000 1.135 597 Y CB -1.193 37.289 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.166 nan 4.420 nan 0.000 0.214 598 P C 1.359 178.708 177.300 0.082 0.000 1.162 598 P CA 2.371 65.540 63.100 0.115 0.000 0.879 598 P CB -0.175 31.578 31.700 0.087 0.000 0.786 599 A N -0.469 122.389 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.619 178.229 177.584 0.043 0.000 1.154 599 A CA 1.147 53.207 52.037 0.038 0.000 0.679 599 A CB -1.534 17.478 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.444 118.996 120.400 0.066 0.000 2.956 600 D HA -0.091 4.549 4.640 0.000 0.000 0.240 600 D C -0.330 176.001 176.300 0.051 0.000 1.141 600 D CA 1.005 55.056 54.000 0.086 0.000 0.820 600 D CB -1.717 39.148 40.800 0.107 0.000 0.988 600 D HN 1.144 nan 8.370 nan 0.000 0.417 601 V N -0.228 119.700 119.914 0.022 0.000 2.808 601 V HA 0.804 4.924 4.120 0.000 0.000 0.308 601 V C 0.128 176.225 176.094 0.005 0.000 1.099 601 V CA -0.958 61.345 62.300 0.005 0.000 0.920 601 V CB 2.211 34.030 31.823 -0.007 0.000 1.014 601 V HN 0.250 nan 8.190 nan 0.000 0.425 602 I N 4.812 125.394 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.393 174.770 176.117 0.076 0.000 1.023 602 I CA -0.594 60.742 61.300 0.061 0.000 1.083 602 I CB 1.956 40.020 38.000 0.107 0.000 1.245 602 I HN 0.835 nan 8.210 nan 0.000 0.434 603 Y N 7.158 127.445 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.284 174.651 175.900 0.059 0.000 0.969 603 Y CA -0.737 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.119 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.423 126.286 121.300 -0.729 0.000 3.042 604 W HA 0.677 5.338 4.660 0.000 0.000 0.342 604 W C -2.341 173.673 176.519 -0.842 0.000 1.240 604 W CA -1.101 55.884 57.345 -0.600 0.000 1.166 604 W CB 1.293 30.561 29.460 -0.320 0.000 1.469 604 W HN 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.853 120.413 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.060 175.277 175.510 -0.289 0.000 1.177 605 N CA -0.478 52.353 53.050 -0.365 0.000 0.882 605 N CB 1.302 39.646 38.487 -0.239 0.000 1.481 605 N HN 0.695 nan 8.380 nan 0.000 0.547 606 I N 1.337 121.559 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.121 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.886 61.897 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.624 38.000 -0.613 0.000 1.092 606 I HN 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.975 123.551 122.820 -0.407 0.000 2.186 607 A HA -0.199 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.026 0.000 1.159 607 A CA 1.351 53.367 52.037 -0.035 0.000 0.680 607 A CB -0.446 18.594 19.000 0.067 0.000 0.787 607 A HN 0.390 nan 8.150 nan 0.000 0.467 608 K N -0.197 120.166 120.400 -0.062 0.000 2.155 608 K HA 0.022 4.342 4.320 0.000 0.000 0.203 608 K C 1.096 177.671 176.600 -0.041 0.000 1.052 608 K CA 1.044 57.316 56.287 -0.025 0.000 0.948 608 K CB -0.381 32.116 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.399 119.128 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.262 4.170 0.000 0.000 0.268 609 I C 0.316 176.395 176.117 -0.062 0.000 1.287 609 I CA -0.661 60.562 61.300 -0.128 0.000 0.839 609 I CB 0.331 38.184 38.000 -0.246 0.000 1.644 609 I HN -0.133 nan 8.210 nan 0.000 0.767 610 N N 1.185 119.845 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.745 174.824 175.510 0.098 0.000 1.191 610 N CA -0.107 52.955 53.050 0.019 0.000 0.885 610 N CB 0.499 38.984 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.110 122.435 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.535 177.695 176.870 0.483 0.000 1.085 611 L CA -0.221 54.808 54.840 0.316 0.000 0.813 611 L CB 0.758 43.058 42.059 0.401 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.218 114.543 114.554 0.344 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.212 174.700 0.348 0.000 0.995 612 T CA -0.499 61.744 62.100 0.240 0.000 1.092 612 T CB 1.486 70.421 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.661 117.407 115.700 0.077 0.000 2.440 613 S HA -0.202 4.269 4.470 0.000 0.000 0.240 613 S C 1.616 176.455 174.600 0.399 0.000 1.014 613 S CA 0.972 59.359 58.200 0.313 0.000 0.980 613 S CB -0.411 62.663 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.781 122.088 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.678 178.324 176.600 0.077 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 29.501 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.266 120.160 120.400 0.043 0.000 2.611 615 K HA 0.037 4.358 4.320 0.000 0.000 0.193 615 K C -0.604 175.797 176.600 -0.333 0.000 1.026 615 K CA 0.163 56.352 56.287 -0.163 0.000 1.063 615 K CB 0.007 32.465 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.524 120.638 119.950 0.274 0.000 2.536 616 F HA 0.118 4.645 4.527 0.000 0.000 0.322 616 F C 1.205 176.981 175.800 -0.040 0.000 1.144 616 F CA -1.106 56.987 58.000 0.155 0.000 0.924 616 F CB 1.549 40.606 39.000 0.095 0.000 1.181 616 F HN -0.012 nan 8.300 nan 0.000 0.438 617 E N 0.946 121.202 120.200 0.094 0.000 2.160 617 E HA -0.110 4.240 4.350 0.000 0.000 0.195 617 E C 0.622 177.176 176.600 -0.077 0.000 0.991 617 E CA 1.168 57.576 56.400 0.014 0.000 0.810 617 E CB -0.247 29.473 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.243 117.505 119.914 -0.277 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.870 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.748 61.331 62.300 -0.368 0.000 1.053 618 V CB 1.583 33.097 31.823 -0.515 0.000 1.198 618 V HN 0.081 nan 8.190 nan 0.000 0.447 619 Q N -0.594 119.115 119.800 -0.152 0.000 2.589 619 Q HA 0.211 4.551 4.340 0.000 0.000 0.216 619 Q C 0.879 176.961 176.000 0.137 0.000 0.774 619 Q CA 0.844 56.696 55.803 0.082 0.000 0.909 619 Q CB 0.776 29.552 28.738 0.063 0.000 1.283 619 Q HN 0.895 nan 8.270 nan 0.000 0.597 620 T N 1.667 116.251 114.554 0.050 0.000 2.875 620 T HA 0.648 4.998 4.350 0.000 0.000 0.284 620 T C 0.055 174.802 174.700 0.078 0.000 0.995 620 T CA -0.463 61.682 62.100 0.076 0.000 1.060 620 T CB 0.293 69.189 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.661 121.314 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.044 175.154 176.117 0.136 0.000 1.154 621 I CA -1.219 60.184 61.300 0.171 0.000 0.962 621 I CB 2.320 40.489 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.473 122.734 120.200 0.103 0.000 2.183 622 E HA 0.515 4.865 4.350 0.000 0.000 0.271 622 E C -1.477 175.030 176.600 -0.155 0.000 0.919 622 E CA -0.791 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.915 32.515 29.700 -0.168 0.000 1.140 622 E HN 0.495 nan 8.360 nan 0.000 0.402 623 L N 3.371 124.463 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.650 175.162 176.870 -0.097 0.000 1.008 623 L CA -0.676 54.128 54.840 -0.061 0.000 0.846 623 L CB 0.221 42.347 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.671 123.074 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.238 4.550 0.000 0.000 0.334 624 Y C 0.664 176.625 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.846 58.100 0.127 0.000 1.128 624 Y CB 1.861 40.361 38.460 0.066 0.000 1.200 624 Y HN 0.644 nan 8.280 nan 0.000 0.464 625 S N 0.306 116.103 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.757 172.811 174.600 -0.053 0.000 1.124 625 S CA -1.218 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.927 64.975 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.346 120.720 120.400 -0.043 0.000 2.278 626 D HA 0.691 5.332 4.640 0.000 0.000 0.245 626 D C -2.962 173.299 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.065 41.858 40.800 -0.013 0.000 1.194 626 D HN 0.250 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.382 177.665 177.300 -0.027 0.000 1.256 627 P CA -0.542 62.524 63.100 -0.057 0.000 0.795 627 P CB 0.587 32.261 31.700 -0.043 0.000 1.038 628 T N -2.870 111.677 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.231 174.472 174.700 0.006 0.000 1.053 628 T CA 0.103 62.201 62.100 -0.003 0.000 0.964 628 T CB -0.505 68.365 68.868 0.004 0.000 1.005 628 T HN 0.314 nan 8.240 nan 0.000 0.532 629 D N 2.472 122.873 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.323 176.608 176.300 -0.026 0.000 1.150 629 D CA -0.420 53.573 54.000 -0.012 0.000 0.870 629 D CB 0.926 41.696 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.702 121.084 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.270 175.984 176.300 -0.077 0.000 1.039 630 D CA 0.402 54.380 54.000 -0.037 0.000 0.866 630 D CB 0.578 41.360 40.800 -0.031 0.000 0.913 630 D HN 0.075 nan 8.370 nan 0.000 0.523 631 V N 2.137 121.964 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.192 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.290 62.300 -0.292 0.000 0.894 631 V CB 2.795 34.415 31.823 -0.338 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.770 125.140 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.567 175.342 176.117 -0.348 0.000 0.991 632 I CA -0.230 60.899 61.300 -0.285 0.000 1.227 632 I CB 1.016 38.997 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.426 123.415 119.950 0.065 0.000 2.420 633 F HA 0.414 4.941 4.527 0.000 0.000 0.342 633 F C 1.175 176.994 175.800 0.032 0.000 1.113 633 F CA -0.640 57.387 58.000 0.046 0.000 1.059 633 F CB 1.511 40.531 39.000 0.034 0.000 1.128 633 F HN 0.497 nan 8.300 nan 0.000 0.475 634 T N 1.632 116.305 114.554 0.199 0.000 2.865 634 T HA 0.723 5.073 4.350 0.000 0.000 0.302 634 T C 0.257 175.020 174.700 0.105 0.000 1.078 634 T CA 0.128 62.291 62.100 0.106 0.000 0.942 634 T CB 1.534 70.442 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.957 119.571 120.500 0.046 0.000 4.247 635 R HA 0.161 4.502 4.340 0.000 0.000 0.109 635 R C -1.369 174.883 176.300 -0.080 0.000 0.732 635 R CA -0.333 55.765 56.100 -0.004 0.000 0.440 635 R CB -0.312 29.972 30.300 -0.027 0.000 1.594 635 R HN 0.528 nan 8.270 nan 0.000 0.332 636 D N 0.661 120.939 120.400 -0.204 0.000 2.422 636 D HA 0.315 4.955 4.640 0.000 0.000 0.227 636 D C 0.405 176.232 176.300 -0.790 0.000 1.190 636 D CA 1.525 55.265 54.000 -0.433 0.000 0.905 636 D CB 0.819 41.350 40.800 -0.448 0.000 1.034 636 D HN 0.784 nan 8.370 nan 0.000 0.507 637 G N 2.198 110.643 108.800 -0.592 0.000 2.199 637 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 637 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 637 G C 0.717 175.507 174.900 -0.183 0.000 0.982 637 G CA 0.161 44.983 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.252 115.344 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.229 4.470 0.000 0.000 0.274 638 S C -0.458 174.125 174.600 -0.029 0.000 1.281 638 S CA -0.004 58.126 58.200 -0.116 0.000 1.035 638 S CB 1.772 64.911 63.200 -0.102 0.000 0.962 638 S HN 1.103 nan 8.310 nan 0.000 0.512 639 L N 3.399 124.552 121.223 -0.116 0.000 2.614 639 L HA 0.515 4.855 4.340 0.000 0.000 0.264 639 L C -1.540 175.273 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.670 54.840 -0.139 0.000 0.903 639 L CB 1.249 43.124 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.514 126.049 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.606 4.170 0.000 0.000 0.292 640 I C -0.290 175.867 176.117 0.067 0.000 1.060 640 I CA -0.456 60.827 61.300 -0.028 0.000 1.309 640 I CB 1.378 39.374 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.023 127.924 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.521 174.518 176.094 -0.091 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.587 34.319 31.823 -0.153 0.000 1.025 641 V HN 0.527 nan 8.190 nan 0.000 0.432 642 F N 4.512 124.177 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.028 175.641 175.800 -0.312 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.723 0.000 1.037 642 F CB 1.201 39.129 39.000 -1.786 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.973 124.864 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.287 176.553 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.886 30.453 29.700 -0.223 0.000 1.315 643 E HN 0.824 nan 8.360 nan 0.000 0.422 644 N N 2.127 120.308 118.700 -0.866 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.253 54.926 53.050 -0.629 0.000 0.848 644 N CB 0.246 38.381 38.487 -0.585 0.000 1.021 644 N HN 0.258 nan 8.380 nan 0.000 0.422 645 D N 0.397 120.647 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.386 4.640 0.000 0.000 0.190 645 D C 1.632 177.831 176.300 -0.167 0.000 1.007 645 D CA 1.408 55.308 54.000 -0.167 0.000 0.865 645 D CB -0.771 39.962 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.972 119.134 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.452 177.175 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.569 54.840 -0.179 0.000 0.900 646 L CB 0.311 42.272 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.873 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.340 173.715 176.300 -0.407 0.000 1.412 647 R CA -0.953 54.879 56.100 -0.447 0.000 1.492 647 R CB 0.041 30.064 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.125 nan 4.420 nan 0.000 0.220 648 P C 0.626 177.823 177.300 -0.172 0.000 1.152 648 P CA 0.796 63.773 63.100 -0.206 0.000 0.812 648 P CB 0.235 31.843 31.700 -0.153 0.000 0.792 649 Q N -0.916 118.725 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.509 176.490 176.000 -0.032 0.000 0.988 649 Q CA 1.369 57.044 55.803 -0.214 0.000 0.887 649 Q CB -1.323 27.195 28.738 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.792 121.063 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.317 175.623 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.489 38.946 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.562 122.902 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.142 175.792 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.594 43.785 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.861 117.473 114.554 0.096 0.000 2.812 652 T HA 0.702 5.052 4.350 0.000 0.000 0.282 652 T C -0.518 174.224 174.700 0.070 0.000 0.990 652 T CA -0.501 61.639 62.100 0.066 0.000 0.960 652 T CB 1.218 70.114 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.721 124.328 120.570 0.063 0.000 2.328 653 I HA 0.326 4.496 4.170 0.000 0.000 0.287 653 I C -0.339 175.812 176.117 0.057 0.000 1.012 653 I CA -0.681 60.657 61.300 0.062 0.000 1.195 653 I CB 1.109 39.144 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.082 128.517 120.400 0.058 0.000 2.412 654 D HA 0.373 5.013 4.640 0.000 0.000 0.224 654 D C -0.182 176.165 176.300 0.078 0.000 1.093 654 D CA -0.390 53.645 54.000 0.059 0.000 0.850 654 D CB 1.917 42.744 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.420 122.707 121.223 0.108 0.000 2.468 655 L HA 0.365 4.705 4.340 0.000 0.000 0.254 655 L C 0.667 177.618 176.870 0.134 0.000 1.171 655 L CA -0.071 54.875 54.840 0.176 0.000 0.809 655 L CB 0.428 42.660 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.481 120.747 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.784 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.675 56.400 -0.051 0.000 0.790 656 E CB 2.317 31.993 29.700 -0.040 0.000 1.261 656 E HN 0.252 nan 8.360 nan 0.000 0.405 657 P HA 0.408 nan 4.420 nan 0.000 0.284 657 P C -1.049 176.014 177.300 -0.394 0.000 1.258 657 P CA -0.702 61.938 63.100 -0.766 0.000 0.824 657 P CB 0.914 32.375 31.700 -0.398 0.000 1.038 658 I N 0.926 121.276 120.570 -0.366 0.000 2.545 658 I HA 0.238 4.408 4.170 0.000 0.000 0.292 658 I C 0.117 176.165 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.334 61.300 -0.185 0.000 1.068 658 I CB 1.623 39.535 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.209 120.863 115.700 -0.076 0.000 2.568 659 S HA 0.219 4.689 4.470 0.000 0.000 0.282 659 S C -0.014 174.562 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.672 58.200 -0.049 0.000 1.045 659 S CB 0.484 63.661 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.219 120.999 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.298 176.000 -0.021 0.000 1.026 660 Q CA -0.534 55.246 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.110 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.976 123.192 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.839 176.058 176.870 0.045 0.000 1.008 661 L CA -0.242 54.606 54.840 0.013 0.000 0.818 661 L CB 1.457 43.526 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.955 123.195 120.200 0.067 0.000 0.768 662 E HA -0.290 4.060 4.350 0.000 0.000 0.365 662 E C -1.093 175.617 176.600 0.183 0.000 1.016 662 E CA 0.971 57.446 56.400 0.125 0.000 1.380 662 E CB -0.287 29.511 29.700 0.163 0.000 0.297 662 E HN 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.313 122.420 119.070 0.061 0.000 2.716 663 H HA 0.339 4.896 4.556 0.000 0.000 0.260 663 H C -1.081 174.325 175.328 0.130 0.000 1.280 663 H CA -0.192 55.901 56.048 0.075 0.000 1.506 663 H CB 0.097 29.885 29.762 0.044 0.000 1.514 663 H HN 0.493 nan 8.280 nan 0.000 0.502 664 H N 3.498 122.554 119.070 -0.023 0.000 5.098 664 H HA 0.156 4.712 4.556 0.000 0.000 0.765 664 H C -1.159 173.970 175.328 -0.332 0.000 1.956 664 H CA -0.148 55.771 56.048 -0.215 0.000 1.594 664 H CB 0.023 29.628 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.006 119.070 -0.106 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 665 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496