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_C 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 0.615 0.000 1.235 340 V CB 0.000 31.968 31.823 0.241 0.000 1.184 341 T N -1.673 112.895 114.554 0.023 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.764 175.125 174.700 -0.564 0.000 0.992 341 T CA 0.756 62.752 62.100 -0.173 0.000 4.073 341 T CB -1.361 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 3.466 125.940 122.820 -0.577 0.000 1.933 342 A HA 0.041 4.361 4.320 0.000 0.000 0.218 342 A C 2.571 180.032 177.584 -0.204 0.000 1.175 342 A CA 2.635 54.332 52.037 -0.566 0.000 0.628 342 A CB -1.202 17.605 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 68.410 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 1.897 178.472 176.300 0.459 0.000 0.987 344 D CA 1.084 55.274 54.000 0.316 0.000 0.829 344 D CB -0.293 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 1.389 121.731 120.300 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 0.323 58.459 58.100 0.060 0.000 1.182 345 Y CB -1.046 37.383 38.460 -0.052 0.000 0.983 345 Y HN -0.044 nan 8.280 nan 0.000 0.524 346 D N -0.391 120.144 120.400 0.225 0.000 2.123 346 D HA -0.164 4.477 4.640 0.000 0.000 0.196 346 D C 2.336 178.735 176.300 0.165 0.000 0.992 346 D CA 2.243 56.322 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 -1.149 113.513 114.554 0.181 0.000 2.569 347 T HA -0.258 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.762 174.700 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 2.356 178.235 175.800 0.132 0.000 1.054 348 F CA 1.965 60.010 58.000 0.074 0.000 1.276 348 F CB -0.361 38.657 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.774 117.352 119.914 0.354 0.000 3.125 349 V HA -0.062 4.058 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 1.294 63.826 62.300 0.386 0.000 1.106 349 V CB 0.092 32.038 31.823 0.204 0.000 0.768 349 V HN 0.113 nan 8.190 nan 0.000 0.468 350 S N -0.059 115.752 115.700 0.185 0.000 2.727 350 S HA -0.001 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 0.740 59.025 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 -0.183 120.083 120.200 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 -0.538 55.878 56.400 0.027 0.000 1.427 351 E CB -0.058 29.603 29.700 -0.064 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 1.329 57.311 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 -2.290 117.730 119.950 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 -0.348 38.848 39.000 0.326 0.000 0.980 353 F HN -0.081 nan 8.300 nan 0.000 0.603 354 G N 1.238 110.188 108.800 0.250 0.000 2.390 354 G HA2 -0.024 3.936 3.960 0.000 0.000 0.265 354 G HA3 -0.024 3.936 3.960 0.000 0.000 0.265 354 G C 0.926 175.901 174.900 0.125 0.000 0.614 354 G CA 1.362 46.557 45.100 0.158 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.087 115.881 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.495 176.170 174.600 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 0.741 nan 8.310 nan 0.000 0.470 356 I N 0.554 121.227 120.570 0.171 0.000 3.762 356 I HA 0.559 4.729 4.170 0.000 0.000 0.333 356 I C -0.812 175.396 176.117 0.151 0.000 1.566 356 I CA -0.315 61.075 61.300 0.151 0.000 1.129 356 I CB -0.071 38.031 38.000 0.169 0.000 1.218 356 I HN 0.262 nan 8.210 nan 0.000 0.456 357 I N 1.322 121.978 120.570 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 -0.198 61.166 61.300 0.107 0.000 1.057 357 I CB 2.895 40.954 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.847 124.690 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.119 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.457 56.296 55.803 0.061 0.000 0.890 358 Q CB 0.857 29.611 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.234 122.661 122.820 0.125 0.000 2.587 359 A HA 0.646 4.966 4.320 0.000 0.000 0.293 359 A C -1.531 176.304 177.584 0.419 0.000 1.087 359 A CA -0.621 51.573 52.037 0.260 0.000 0.692 359 A CB 2.068 21.175 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.628 120.754 119.914 0.354 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 1.735 33.565 31.823 0.012 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.022 121.343 119.800 -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 -0.210 0.000 1.034 361 Q CA -0.137 55.247 55.803 -0.698 0.000 0.737 361 Q CB 1.958 29.983 28.738 -1.188 0.000 1.227 361 Q HN 0.838 nan 8.270 nan 0.000 0.488 362 T N 5.366 119.832 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.768 4.350 0.000 0.000 0.304 362 T C -0.128 174.514 174.700 -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 0.485 120.374 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.105 175.926 175.800 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 0.334 114.985 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.543 173.345 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.127 0.000 0.977 364 T CB 1.076 69.939 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.331 122.992 120.400 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 -0.227 53.985 54.000 0.353 0.000 0.854 365 D CB 1.330 42.375 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.446 117.224 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.613 176.256 174.600 0.070 0.000 0.988 366 S CA 0.567 58.814 58.200 0.078 0.000 0.944 366 S CB -0.012 63.216 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.549 116.156 114.554 0.088 0.000 3.054 367 T HA 0.169 4.519 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.515 62.659 62.100 0.072 0.000 1.121 367 T CB -0.021 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.247 122.759 120.400 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 -1.676 54.771 56.287 0.267 0.000 1.017 368 K CB 1.680 34.448 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 0.979 178.211 177.300 -0.114 0.000 1.227 369 P CA 0.542 63.640 63.100 -0.003 0.000 0.788 369 P CB 0.527 32.215 31.700 -0.021 0.000 0.926 370 G N -0.997 107.706 108.800 -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 -0.266 174.390 174.900 -0.407 0.000 0.981 370 G CA 0.241 45.174 45.100 -0.278 0.000 0.658 370 G HN 0.515 nan 8.290 nan 0.000 0.539 371 Y N 0.526 120.676 120.300 -0.250 0.000 2.331 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 371 Y C 0.511 175.989 175.900 -0.704 0.000 0.976 371 Y CA -0.448 57.354 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 5.565 128.141 122.820 -0.407 0.000 2.256 372 A HA 0.606 4.926 4.320 0.000 0.000 0.317 372 A C -1.208 176.055 177.584 -0.536 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.182 18.721 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.038 122.716 119.950 -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 -0.712 0.000 1.105 373 F CA -0.566 57.037 58.000 -0.662 0.000 1.124 373 F CB 1.478 39.838 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.136 123.584 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.023 176.046 176.117 -0.081 0.000 1.040 374 I CA -0.865 60.334 61.300 -0.167 0.000 1.153 374 I CB 0.478 38.396 38.000 -0.136 0.000 1.274 374 I HN 0.560 nan 8.210 nan 0.000 0.469 375 A N 4.906 127.717 122.820 -0.014 0.000 2.425 375 A HA 0.768 5.088 4.320 0.000 0.000 0.249 375 A C 0.304 177.914 177.584 0.043 0.000 1.084 375 A CA -0.174 51.900 52.037 0.062 0.000 0.781 375 A CB 0.509 19.560 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.511 125.397 122.820 0.110 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 19.577 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.563 124.049 120.400 0.142 0.000 2.234 377 K HA 0.451 4.771 4.320 0.000 0.000 0.282 377 K C -1.976 174.660 176.600 0.060 0.000 1.039 377 K CA -1.857 54.473 56.287 0.071 0.000 0.928 377 K CB 1.027 33.505 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.159 nan 4.420 nan 0.000 0.231 378 P C -0.447 176.885 177.300 0.054 0.000 1.158 378 P CA 0.793 63.932 63.100 0.065 0.000 0.763 378 P CB 0.084 31.822 31.700 0.063 0.000 0.805 379 K N -2.622 117.799 120.400 0.035 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.628 177.240 176.600 0.019 0.000 1.285 379 K CA 1.591 57.895 56.287 0.029 0.000 1.008 379 K CB -1.627 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 -1.867 113.841 115.700 0.015 0.000 3.829 380 S HA 0.311 4.781 4.470 0.000 0.000 0.201 380 S C 0.918 175.506 174.600 -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 0.927 109.717 108.800 -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 44.857 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.901 119.223 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.667 4.340 0.000 0.000 0.181 382 L C 0.019 176.726 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.624 54.840 -0.402 0.000 0.850 382 L CB 0.057 41.657 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 0.102 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.088 176.052 175.900 0.107 0.000 1.055 383 Y CA -0.671 57.511 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 3.187 124.564 121.223 0.257 0.000 2.360 384 L HA 0.081 4.422 4.340 0.000 0.000 0.276 384 L C 0.838 177.823 176.870 0.191 0.000 1.121 384 L CA -0.081 54.876 54.840 0.194 0.000 0.845 384 L CB 0.734 42.888 42.059 0.158 0.000 1.143 384 L HN 0.903 nan 8.230 nan 0.000 0.452 385 T N 1.439 116.089 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.225 175.992 174.700 0.111 0.000 0.774 385 T CA 0.932 63.105 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 0.002 4.352 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 1.444 63.585 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 -0.308 119.633 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.315 176.427 176.094 0.030 0.000 1.201 387 V CA 0.208 62.528 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 0.268 120.089 119.800 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 56.903 55.803 0.032 0.000 0.848 388 Q CB -2.156 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 -1.585 118.955 120.500 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 0.505 56.647 56.100 0.070 0.000 1.951 389 R CB -1.396 28.934 30.300 0.050 0.000 0.442 389 R HN 0.324 nan 8.270 nan 0.000 0.707 390 E N 0.368 120.594 120.200 0.043 0.000 2.641 390 E HA -0.364 3.987 4.350 0.000 0.000 0.262 390 E C 0.410 177.022 176.600 0.019 0.000 1.187 390 E CA 2.383 58.803 56.400 0.032 0.000 1.187 390 E CB -0.324 29.400 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.729 119.701 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.235 176.300 0.072 0.000 1.116 391 D CA 0.635 54.655 54.000 0.034 0.000 0.994 391 D CB -0.645 40.276 40.800 0.203 0.000 1.209 391 D HN 0.353 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 -0.000 4.170 4.170 0.000 0.000 0.287 392 I C 1.590 177.805 176.117 0.163 0.000 1.328 392 I CA 1.143 62.605 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 0.833 121.277 120.400 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 56.533 56.287 0.046 0.000 0.967 393 K CB 0.124 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 0.476 119.109 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.272 176.738 175.510 -0.074 0.000 1.019 394 N CA 1.475 54.439 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.172 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.090 120.246 120.300 0.060 0.000 2.263 395 Y HA 0.017 4.567 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 58.128 58.100 -0.035 0.000 1.179 395 Y CB -0.248 37.984 38.460 -0.380 0.000 0.998 395 Y HN -0.000 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 1.044 177.777 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.779 54.840 -0.023 0.000 0.760 396 L CB -1.071 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 0.888 121.252 120.400 -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 -0.120 0.000 1.156 397 K CA 0.097 56.364 56.287 -0.034 0.000 1.162 397 K CB -0.364 32.162 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 -0.435 0.000 2.479 398 D HA 0.230 4.870 4.640 0.000 0.000 0.246 398 D C -1.312 174.628 176.300 -0.600 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.765 41.554 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.739 122.031 120.300 -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 -0.724 57.334 58.100 -0.071 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 0.685 39.069 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.194 119.987 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.171 4.340 0.000 0.000 0.254 401 L C -1.629 175.210 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.097 54.840 -0.051 0.000 0.837 401 L CB 1.879 43.911 42.059 -0.044 0.000 1.425 401 L HN 0.480 nan 8.230 nan 0.000 0.414 402 A N 1.733 124.528 122.820 -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 0.542 177.776 177.300 -0.108 0.000 1.268 403 P CA 0.917 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 -1.855 118.661 120.570 -0.091 0.000 2.566 404 I HA 0.587 4.757 4.170 0.000 0.000 0.303 404 I C -0.491 175.576 176.117 -0.084 0.000 0.983 404 I CA -0.716 60.512 61.300 -0.121 0.000 1.235 404 I CB 1.950 39.893 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.071 118.559 114.554 -0.109 0.000 2.829 405 T HA 0.635 4.985 4.350 0.000 0.000 0.280 405 T C -2.677 172.074 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.714 70.597 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.314 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 62.774 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 1.939 117.614 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.509 174.128 174.600 0.062 0.000 1.660 407 S CA -0.532 57.672 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 5.130 125.720 120.570 0.033 0.000 2.691 408 I HA 0.124 4.294 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 0.434 61.735 61.300 0.001 0.000 1.364 408 I CB -0.562 37.436 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.316 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.301 176.457 176.117 0.065 0.000 1.041 409 I CA -0.606 60.730 61.300 0.060 0.000 1.053 409 I CB 1.324 39.361 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.450 118.216 115.700 0.110 0.000 2.586 410 S HA 0.532 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 0.492 63.911 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 -0.524 176.436 177.300 -0.567 0.000 1.195 411 P CA -0.304 62.587 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 2.530 121.033 118.700 -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 0.081 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.637 37.740 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.529 122.783 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.793 176.530 175.900 -0.273 0.000 1.133 413 Y CA -0.465 57.478 58.100 -0.263 0.000 1.265 413 Y CB 1.107 39.307 38.460 -0.433 0.000 1.218 413 Y HN 0.202 nan 8.280 nan 0.000 0.508 414 L N 4.894 126.015 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.156 175.535 176.870 -0.299 0.000 1.046 414 L CA -0.435 54.336 54.840 -0.115 0.000 0.805 414 L CB 0.533 42.567 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.115 124.055 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.434 176.137 175.800 -0.163 0.000 1.072 415 F CA -0.712 57.220 58.000 -0.114 0.000 0.989 415 F CB 1.684 40.505 39.000 -0.299 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.803 123.412 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.136 176.008 176.117 0.045 0.000 1.040 416 I CA -0.765 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.882 38.757 38.000 -0.210 0.000 1.312 416 I HN 0.415 nan 8.210 nan 0.000 0.470 417 K N 5.190 125.597 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 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 0.069 0.000 1.000 417 K CB 0.193 32.729 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.569 118.208 114.554 0.142 0.000 2.767 418 T HA 0.233 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 -0.683 61.500 62.100 0.137 0.000 1.019 418 T CB 0.486 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 3.206 121.952 118.700 0.077 0.000 3.105 419 N HA 0.256 4.996 4.740 0.000 0.000 0.256 419 N C -0.587 174.960 175.510 0.061 0.000 1.174 419 N CA -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.171 38.676 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.344 122.613 121.223 0.076 0.000 2.461 420 L HA 0.168 4.508 4.340 0.000 0.000 0.272 420 L C 0.362 177.267 176.870 0.057 0.000 1.197 420 L CA 0.597 55.480 54.840 0.071 0.000 0.836 420 L CB 0.400 42.509 42.059 0.082 0.000 1.105 420 L HN 0.260 nan 8.230 nan 0.000 0.477 421 K N 4.540 124.970 120.400 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 0.670 33.191 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.772 121.727 119.914 0.068 0.000 2.843 422 V HA 0.123 4.243 4.120 0.000 0.000 0.305 422 V C 0.921 177.086 176.094 0.118 0.000 1.065 422 V CA 0.271 62.621 62.300 0.084 0.000 1.116 422 V CB 1.121 32.998 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.420 118.041 114.554 0.112 0.000 2.886 423 T HA 0.742 5.092 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 1.578 70.450 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.175 121.490 120.300 0.025 0.000 2.665 424 Y HA 0.883 5.434 4.550 0.000 0.000 0.336 424 Y C -0.566 175.352 175.900 0.030 0.000 1.085 424 Y CA -1.898 56.221 58.100 0.032 0.000 1.096 424 Y CB 0.862 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 2.123 125.035 122.820 0.154 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.718 178.379 177.584 0.128 0.000 1.235 425 A CA -0.691 51.376 52.037 0.049 0.000 0.867 425 A CB -0.051 18.996 19.000 0.079 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.002 123.216 121.223 -0.014 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 2.609 57.490 54.840 0.069 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 -1.215 117.522 118.700 0.062 0.000 2.207 427 N HA -0.154 4.587 4.740 0.000 0.000 0.182 427 N C 1.561 177.101 175.510 0.051 0.000 1.020 427 N CA 0.526 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 0.243 176.906 176.600 0.105 0.000 1.046 428 K CA 0.226 56.574 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 1.991 123.292 121.223 0.130 0.000 2.276 429 L HA 0.031 4.372 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 54.734 54.840 0.093 0.000 0.807 429 L CB 1.112 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 0.161 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 0.626 29.256 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.459 120.460 120.200 -0.332 0.000 2.254 431 E HA 0.301 4.652 4.350 0.000 0.000 0.258 431 E C -0.625 175.944 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.331 30.484 29.700 -0.912 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 0.047 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 0.382 120.627 120.200 0.076 0.000 2.118 433 E HA -0.242 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 1.511 57.929 56.400 0.031 0.000 0.804 433 E CB -0.124 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 0.282 120.135 119.800 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 0.193 121.477 121.300 -0.026 0.000 2.436 435 W HA -0.053 4.607 4.660 0.000 0.000 0.284 435 W C 1.590 178.089 176.519 -0.033 0.000 1.225 435 W CA 1.047 58.378 57.345 -0.023 0.000 1.271 435 W CB -0.127 29.319 29.460 -0.023 0.000 1.114 435 W HN 0.301 nan 8.180 nan 0.000 0.559 436 L N 0.898 122.106 121.223 -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 2.192 56.853 54.840 -0.298 0.000 0.745 436 L CB -0.671 41.320 42.059 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.078 120.183 120.200 -0.157 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.886 178.397 176.600 -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 0.371 109.058 108.800 -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 1.360 176.074 174.900 -0.310 0.000 1.138 438 G CA 0.489 45.470 45.100 -0.198 0.000 0.782 438 G HN 0.084 nan 8.290 nan 0.000 0.535 439 Q N -0.455 119.097 119.800 -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 0.349 55.882 55.803 -0.449 0.000 0.953 439 Q CB 0.023 28.260 28.738 -0.835 0.000 1.108 439 Q HN 0.571 nan 8.270 nan 0.000 0.575 440 I N -1.462 119.009 120.570 -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 1.172 62.433 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 1.348 121.922 120.570 0.007 0.000 2.756 441 I HA -0.219 3.952 4.170 0.000 0.000 0.262 441 I C 1.516 177.691 176.117 0.097 0.000 1.225 441 I CA 1.512 62.869 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 1.442 121.856 120.400 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 40.840 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 0.132 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.785 122.354 120.570 -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 -0.308 0.000 1.060 444 I HN 0.236 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 2.400 178.741 176.300 0.070 0.000 0.976 445 D CA 0.796 54.854 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 -0.513 120.023 120.500 0.060 0.000 2.091 446 R HA -0.206 4.134 4.340 0.000 0.000 0.238 446 R C 2.098 178.363 176.300 -0.057 0.000 1.136 446 R CA 1.240 57.381 56.100 0.068 0.000 0.959 446 R CB -0.755 29.650 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.324 120.337 120.300 -0.479 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.930 177.613 175.900 -0.363 0.000 1.127 447 Y CA 1.623 59.175 58.100 -0.913 0.000 1.104 447 Y CB -1.304 36.337 38.460 -1.366 0.000 0.983 447 Y HN 0.016 nan 8.280 nan 0.000 0.483 448 Y N 0.968 120.874 120.300 -0.657 0.000 1.997 448 Y HA -0.411 4.139 4.550 0.000 0.000 0.265 448 Y C 2.993 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.373 61.171 58.100 -0.505 0.000 1.106 448 Y CB -1.227 37.130 38.460 -0.172 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 1.516 63.619 62.100 0.005 0.000 1.092 449 T CB -0.143 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 0.325 120.471 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.219 177.768 176.600 -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 0.480 nan 8.360 nan 0.000 0.484 451 D N -0.267 120.005 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.829 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.403 54.282 54.000 -0.202 0.000 0.910 451 D CB 0.482 41.192 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.961 120.620 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.679 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.574 62.687 62.300 -0.312 0.000 1.089 452 V CB -0.011 31.505 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.981 121.128 120.200 -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 -0.121 0.000 1.193 453 E CA 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.035 29.742 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.304 120.785 120.570 -0.147 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.656 175.367 176.117 -0.157 0.000 1.246 454 I CA -1.033 60.172 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 3.334 123.283 119.950 -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 -0.250 57.744 58.000 -0.010 0.000 1.226 455 F CB 0.043 39.040 39.000 -0.004 0.000 1.140 455 F HN 0.390 nan 8.300 nan 0.000 0.557 456 N N 1.631 120.465 118.700 0.222 0.000 2.650 456 N HA -0.246 4.495 4.740 0.000 0.000 0.272 456 N C -0.535 175.039 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.674 37.871 38.487 0.097 0.000 0.902 456 N HN 0.539 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.505 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.749 173.896 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.751 64.958 63.200 0.011 0.000 1.150 457 S HN 0.569 nan 8.310 nan 0.000 0.479 458 S N 0.895 116.625 115.700 0.049 0.000 2.685 458 S HA 0.827 5.298 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 0.588 120.437 119.950 -0.167 0.000 2.551 459 F HA 0.811 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.952 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.366 58.000 -0.160 0.000 0.915 459 F CB 1.736 40.600 39.000 -0.227 0.000 1.186 459 F HN 1.024 nan 8.300 nan 0.000 0.456 460 A N 6.465 128.875 122.820 -0.683 0.000 2.375 460 A HA 0.324 4.645 4.320 0.000 0.000 0.295 460 A C 0.463 177.575 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.555 20.382 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 -0.367 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 58.526 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 0.378 115.951 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.293 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 1.507 59.599 58.200 -0.180 0.000 0.993 462 S CB -0.174 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 0.696 120.863 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.453 4.320 0.000 0.000 0.203 463 K C 2.383 178.576 176.600 -0.679 0.000 1.052 463 K CA 1.205 57.209 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 -0.566 118.508 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.378 177.527 176.300 -0.250 0.000 1.079 464 M CA 1.356 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.191 32.600 -0.544 0.000 1.374 464 M HN -0.021 nan 8.290 nan 0.000 0.435 465 L N 1.289 122.395 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.861 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.687 56.474 54.840 -0.089 0.000 0.798 465 L CB -1.014 41.002 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.520 111.966 114.554 -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 63.153 62.100 -0.111 0.000 1.144 466 T CB -0.568 68.208 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.042 121.225 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.914 178.763 175.900 -0.084 0.000 1.155 467 Y CA 1.170 59.194 58.100 -0.127 0.000 1.164 467 Y CB -0.527 37.860 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.206 120.162 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.709 177.806 176.094 0.005 0.000 1.047 468 V CA 2.232 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 -0.776 119.597 120.400 -0.045 0.000 3.168 470 D HA 0.309 4.949 4.640 0.000 0.000 0.255 470 D C 0.210 176.492 176.300 -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 0.609 123.422 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.148 177.747 177.584 0.025 0.000 1.199 471 A CA -0.343 51.688 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 -3.622 116.809 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.104 176.264 176.300 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 -0.046 119.064 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.536 174.826 175.328 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 -0.334 57.945 58.200 0.131 0.000 0.794 474 S CB -0.661 62.625 63.200 0.142 0.000 1.009 474 S HN 0.386 nan 8.310 nan 0.000 0.491 475 V N 5.566 125.611 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.488 177.624 176.094 0.069 0.000 0.689 475 V CA 1.523 63.901 62.300 0.129 0.000 0.965 475 V CB -2.519 29.344 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.811 121.422 120.570 0.069 0.000 2.235 476 I HA 0.302 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 0.595 4.555 3.960 0.000 0.000 0.305 477 G HA3 0.595 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 0.186 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 -1.521 114.184 115.700 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 -0.349 57.861 58.200 0.017 0.000 0.865 478 S CB 1.381 64.592 63.200 0.017 0.000 1.102 478 S HN 1.099 nan 8.310 nan 0.000 0.454 479 S N 0.581 116.293 115.700 0.019 0.000 2.715 479 S HA 1.066 5.537 4.470 0.000 0.000 0.307 479 S C -0.442 174.175 174.600 0.028 0.000 1.119 479 S CA -0.388 57.822 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 0.450 123.288 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.354 176.255 177.584 0.042 0.000 1.066 480 A CA -0.703 51.363 52.037 0.047 0.000 0.676 480 A CB 1.411 20.449 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 0.526 4.876 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 62.081 62.100 0.034 0.000 1.032 481 T CB 0.152 69.031 68.868 0.018 0.000 1.027 481 T HN 1.128 nan 8.240 nan 0.000 0.456 482 I N 0.436 121.034 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 4.170 0.000 0.000 0.308 482 I C -0.882 175.250 176.117 0.025 0.000 1.016 482 I CA -0.973 60.356 61.300 0.049 0.000 1.098 482 I CB 2.120 40.166 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.844 123.660 119.800 0.026 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 31.957 28.738 0.084 0.000 1.405 483 Q HN 0.655 nan 8.270 nan 0.000 0.419 484 M N 1.647 121.267 119.600 0.034 0.000 2.235 484 M HA 0.402 4.882 4.480 0.000 0.000 0.351 484 M C -0.747 175.667 176.300 0.190 0.000 1.178 484 M CA -0.516 54.828 55.300 0.073 0.000 1.143 484 M CB 0.999 33.616 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.559 122.559 119.914 0.144 0.000 2.540 485 V HA 0.564 4.684 4.120 0.000 0.000 0.302 485 V C -0.587 175.580 176.094 0.122 0.000 1.035 485 V CA -0.828 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 0.744 nan 8.190 nan 0.000 0.428 486 R N 2.144 122.672 120.500 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 1.400 31.563 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.986 122.280 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.825 176.600 0.106 0.000 1.037 487 E CA -0.337 56.151 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 0.185 nan 8.360 nan 0.000 0.409 488 V N 5.795 125.766 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.116 176.258 176.094 0.080 0.000 1.016 488 V CA -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.032 32.944 31.823 0.148 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.388 123.210 119.800 0.037 0.000 2.354 489 Q HA 0.237 4.578 4.340 0.000 0.000 0.244 489 Q C 0.187 176.201 176.000 0.024 0.000 0.969 489 Q CA -0.668 55.153 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 0.623 119.361 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.013 175.521 175.510 0.041 0.000 1.257 490 N CA 0.559 53.641 53.050 0.054 0.000 0.717 490 N CB -0.659 37.797 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.528 122.480 119.950 0.003 0.000 2.333 491 F HA -0.053 4.474 4.527 0.000 0.000 0.300 491 F C 1.875 177.772 175.800 0.162 0.000 1.083 491 F CA 0.911 58.951 58.000 0.067 0.000 1.395 491 F CB -0.809 38.057 39.000 -0.225 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.877 122.382 120.300 -1.325 0.000 2.165 492 Y HA -0.055 4.496 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 1.670 59.073 58.100 -1.161 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 -1.184 118.930 120.400 -0.476 0.000 2.557 493 K HA 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.474 175.563 176.600 -0.939 0.000 0.932 493 K CA -0.336 55.452 56.287 -0.832 0.000 0.829 493 K CB 1.315 33.472 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.288 113.420 114.554 -1.410 0.000 2.748 494 T HA 0.293 4.643 4.350 0.000 0.000 0.304 494 T C -2.029 172.370 174.700 -0.501 0.000 1.041 494 T CA -0.911 60.599 62.100 -0.983 0.000 1.033 494 T CB 0.110 68.392 68.868 -0.977 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.086 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 -0.395 62.626 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 1.008 121.222 120.200 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 2.337 58.759 56.400 0.037 0.000 0.823 496 E CB -1.354 28.346 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.300 124.110 122.820 -0.018 0.000 2.379 497 A HA 0.482 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 0.622 52.635 52.037 -0.040 0.000 0.886 497 A CB -0.262 18.715 19.000 -0.037 0.000 0.962 497 A HN 0.498 nan 8.150 nan 0.000 0.504 498 G N -0.178 108.643 108.800 0.035 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 44.930 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 -1.278 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 3.829 124.134 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.979 175.519 176.600 -0.170 0.000 1.017 500 K CA -0.754 55.477 56.287 -0.094 0.000 0.851 500 K CB 1.460 33.940 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.242 120.546 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.160 175.753 175.900 0.022 0.000 1.103 501 Y CA -0.108 58.002 58.100 0.017 0.000 1.287 501 Y CB 0.287 38.771 38.460 0.040 0.000 1.108 501 Y HN 0.718 nan 8.280 nan 0.000 0.529 502 N N 0.368 119.160 118.700 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 36.806 38.487 0.082 0.000 1.137 502 N HN 0.429 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 5.000 4.740 0.000 0.000 0.264 503 N C -1.030 174.567 175.510 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 39.919 38.487 0.166 0.000 1.521 503 N HN -0.021 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 -0.384 175.635 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.326 55.803 0.093 0.000 0.927 504 Q CB 1.055 29.850 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.178 119.419 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.800 175.328 176.117 0.017 0.000 1.091 505 I CA -1.215 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.836 39.807 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 0.324 4.645 4.320 0.000 0.000 0.248 506 K C -1.174 175.358 176.600 -0.114 0.000 0.969 506 K CA -0.849 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 1.791 122.051 120.400 -0.234 0.000 2.520 507 D HA -0.030 4.610 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 0.282 40.980 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 1.673 178.039 176.300 0.110 0.000 0.745 508 R CA 1.113 57.292 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 0.440 nan 8.270 nan 0.000 0.447 509 S N 0.750 116.509 115.700 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 1.442 59.684 58.200 0.070 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 2.483 122.160 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.551 176.300 0.107 0.000 1.439 510 M CA 0.194 55.576 55.300 0.135 0.000 1.131 510 M CB 0.199 32.889 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.485 123.766 120.200 0.135 0.000 2.363 511 E HA 0.460 4.810 4.350 0.000 0.000 0.281 511 E C -1.549 175.151 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.240 30.991 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.031 117.783 115.700 0.087 0.000 2.693 512 S HA 0.360 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 0.630 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 0.433 119.275 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.042 175.478 175.510 0.015 0.000 1.311 513 N CA -0.142 53.020 53.050 0.186 0.000 0.909 513 N CB -0.767 37.871 38.487 0.252 0.000 1.167 513 N HN 0.830 nan 8.380 nan 0.000 0.476 514 T N -2.650 111.886 114.554 -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 0.050 68.850 68.868 -0.112 0.000 0.996 514 T HN 0.546 nan 8.240 nan 0.000 0.513 515 F N -1.703 118.287 119.950 0.067 0.000 2.643 515 F HA 0.758 5.286 4.527 0.000 0.000 0.314 515 F C -0.380 175.501 175.800 0.136 0.000 1.096 515 F CA -1.433 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 1.436 117.377 115.700 0.401 0.000 2.537 516 S HA 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.266 173.600 174.600 0.444 0.000 1.272 516 S CA -0.402 57.990 58.200 0.319 0.000 1.050 516 S CB 0.653 63.948 63.200 0.158 0.000 0.961 516 S HN 0.529 nan 8.310 nan 0.000 0.496 517 F N 4.592 124.692 119.950 0.251 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.135 175.665 175.800 0.001 0.000 1.119 517 F CA -1.517 56.564 58.000 0.134 0.000 1.007 517 F CB 0.502 39.677 39.000 0.291 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.703 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.480 175.510 -1.022 0.000 1.208 518 N CA 0.090 52.746 53.050 -0.656 0.000 1.029 518 N CB 0.171 38.449 38.487 -0.349 0.000 1.403 518 N HN 0.587 nan 8.380 nan 0.000 0.500 519 S N 1.578 116.626 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.610 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -0.385 0.000 1.304 519 S CA -0.130 57.642 58.200 -0.713 0.000 1.063 519 S CB 0.983 63.912 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.250 111.920 108.800 -0.217 0.000 2.462 520 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 520 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 520 G C 0.863 175.696 174.900 -0.112 0.000 1.121 520 G CA 0.170 45.190 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.159 120.596 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.052 176.297 176.300 -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 30.564 30.300 -0.056 0.000 1.109 521 R HN 0.188 nan 8.270 nan 0.000 0.535 522 K N 0.034 120.395 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.327 175.246 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.055 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 1.016 120.902 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.763 4.120 0.000 0.000 0.305 523 V C -1.625 174.452 176.094 -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 -0.565 175.521 176.094 -0.013 0.000 1.085 524 V CA -0.609 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.056 33.871 31.823 -0.014 0.000 1.017 524 V HN 0.932 nan 8.190 nan 0.000 0.428 525 N N 1.645 120.337 118.700 -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 -1.173 51.871 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 64.340 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 -1.363 119.033 120.400 -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 55.700 54.000 -0.006 0.000 0.656 527 D CB -0.879 39.918 40.800 -0.005 0.000 1.050 527 D HN 0.467 nan 8.370 nan 0.000 0.426 528 T N -3.016 111.532 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.063 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.368 63.462 62.100 -0.011 0.000 1.033 528 T CB 1.336 70.197 68.868 -0.012 0.000 1.104 528 T HN 0.961 nan 8.240 nan 0.000 0.473 529 G N 0.660 109.451 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.082 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.082 3.960 0.000 0.000 0.265 529 G C 0.088 174.977 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.869 45.100 -0.015 0.000 1.017 529 G HN 0.260 nan 8.290 nan 0.000 0.472 530 L N 0.104 121.314 121.223 -0.022 0.000 2.083 530 L HA 0.031 4.371 4.340 0.000 0.000 0.209 530 L C 1.412 178.262 176.870 -0.034 0.000 1.083 530 L CA 2.117 56.941 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 0.362 120.543 120.200 -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 -0.949 28.729 29.700 -0.037 0.000 1.298 531 E HN 0.577 nan 8.360 nan 0.000 0.400 532 E N -1.074 119.096 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.139 176.414 176.600 -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 1.340 121.678 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.143 4.640 0.000 0.000 0.245 533 D C -0.456 175.734 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.153 54.000 -0.143 0.000 0.834 533 D CB 1.239 41.938 40.800 -0.169 0.000 1.194 533 D HN 0.316 nan 8.370 nan 0.000 0.481 534 V N 2.056 121.850 119.914 -0.199 0.000 2.681 534 V HA -0.010 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 62.405 62.300 -0.245 0.000 1.224 534 V CB -0.409 31.270 31.823 -0.240 0.000 0.879 534 V HN 0.418 nan 8.190 nan 0.000 0.494 535 L N 6.672 127.706 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.636 176.113 176.870 -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 -1.438 118.872 120.300 0.017 0.000 2.576 536 Y HA 0.551 5.102 4.550 0.000 0.000 0.346 536 Y C -0.784 175.137 175.900 0.035 0.000 1.018 536 Y CA -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.487 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 1.742 122.262 120.400 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 1.839 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 3.261 123.095 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.445 175.307 176.094 -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 -0.448 0.000 2.741 539 R HA 0.631 4.971 4.340 0.000 0.000 0.274 539 R C -2.107 174.041 176.300 -0.253 0.000 1.029 539 R CA -0.930 54.843 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 0.464 nan 8.270 nan 0.000 0.465 540 I N 1.726 122.149 120.570 -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 -1.042 60.088 61.300 -0.282 0.000 1.191 540 I CB 1.918 39.583 38.000 -0.559 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.482 124.279 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.083 175.923 176.094 -0.146 0.000 1.115 541 V CA -0.534 61.695 62.300 -0.119 0.000 0.998 541 V CB 2.625 34.408 31.823 -0.067 0.000 1.042 541 V HN 0.850 nan 8.190 nan 0.000 0.433 542 S N 0.896 116.567 115.700 -0.049 0.000 2.690 542 S HA 0.799 5.269 4.470 0.000 0.000 0.291 542 S C -0.185 174.425 174.600 0.018 0.000 1.138 542 S CA -0.302 57.876 58.200 -0.037 0.000 1.013 542 S CB 1.781 65.002 63.200 0.035 0.000 1.053 542 S HN 1.058 nan 8.310 nan 0.000 0.539 543 T N -1.339 113.230 114.554 0.024 0.000 2.950 543 T HA 0.461 4.811 4.350 0.000 0.000 0.288 543 T C -0.737 174.088 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.595 69.471 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.901 122.411 120.400 0.183 0.000 2.548 544 D HA 0.033 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 0.293 54.367 54.000 0.123 0.000 0.866 544 D CB 0.466 41.316 40.800 0.084 0.000 1.190 544 D HN 0.683 nan 8.370 nan 0.000 0.469 545 R N 1.323 121.897 120.500 0.124 0.000 2.543 545 R HA 0.102 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 -0.674 55.555 56.100 0.216 0.000 1.076 545 R CB 0.606 30.992 30.300 0.144 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.215 122.691 120.400 0.127 0.000 2.414 546 D HA -0.068 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 -0.278 53.775 54.000 0.088 0.000 1.028 546 D CB 0.416 41.266 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.560 114.171 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.257 175.882 174.600 0.041 0.000 0.975 547 S CA 0.610 58.834 58.200 0.039 0.000 0.949 547 S CB -0.335 62.884 63.200 0.032 0.000 0.761 547 S HN 0.644 nan 8.310 nan 0.000 0.536 548 K N 0.567 120.999 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.684 177.327 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.178 32.704 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.869 110.729 108.800 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 -0.286 174.770 174.900 0.260 0.000 1.012 549 G CA -0.091 45.107 45.100 0.162 0.000 0.696 549 G HN 0.266 nan 8.290 nan 0.000 0.508 550 I N 0.680 121.377 120.570 0.212 0.000 2.560 550 I HA 0.506 4.676 4.170 0.000 0.000 0.283 550 I C 0.647 176.839 176.117 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 0.214 nan 8.210 nan 0.000 0.450 551 G N 5.314 114.180 108.800 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 -0.595 174.278 174.900 -0.044 0.000 1.246 551 G CA -0.491 44.658 45.100 0.082 0.000 1.012 551 G HN 0.281 nan 8.290 nan 0.000 0.494 552 K N -0.743 119.588 120.400 -0.115 0.000 2.090 552 K HA 0.493 4.813 4.320 0.000 0.000 0.250 552 K C -0.602 175.879 176.600 -0.199 0.000 1.004 552 K CA -0.669 55.501 56.287 -0.194 0.000 0.919 552 K CB 1.956 34.223 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.626 123.441 119.914 -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 0.416 32.217 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.135 123.513 120.570 -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 -0.298 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 2.967 123.551 120.570 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 0.486 0.000 1.066 555 I CA -0.041 61.357 61.300 0.163 0.000 1.053 555 I CB 1.775 39.870 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.030 115.053 108.800 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 -3.445 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.674 44.495 45.100 0.116 0.000 0.846 556 G HN 0.365 nan 8.290 nan 0.000 0.508 557 P HA 0.747 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.906 177.300 -0.923 0.000 1.299 557 P CA -0.343 62.247 63.100 -0.849 0.000 0.766 557 P CB 0.614 31.892 31.700 -0.703 0.000 1.226 558 F N -2.042 117.647 119.950 -0.435 0.000 2.980 558 F HA 0.666 5.193 4.527 0.000 0.000 0.335 558 F C 0.105 175.836 175.800 -0.115 0.000 1.210 558 F CA -0.813 57.021 58.000 -0.276 0.000 0.986 558 F CB 0.232 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 4.898 4.320 0.000 0.000 0.327 559 A C 0.126 177.856 177.584 0.244 0.000 1.112 559 A CA -0.313 51.906 52.037 0.302 0.000 0.865 559 A CB 0.387 19.620 19.000 0.388 0.000 1.227 559 A HN 0.629 nan 8.150 nan 0.000 0.498 560 S N -0.303 115.497 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.784 175.463 174.600 0.133 0.000 0.958 560 S CA 0.507 58.785 58.200 0.131 0.000 0.943 560 S CB -0.587 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 -0.209 120.402 120.400 0.350 0.000 2.340 562 D HA 0.259 4.899 4.640 0.000 0.000 0.220 562 D C 0.341 176.783 176.300 0.236 0.000 1.039 562 D CA 0.578 54.801 54.000 0.373 0.000 0.866 562 D CB 1.160 42.377 40.800 0.695 0.000 0.913 562 D HN 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.287 121.226 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.109 176.083 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.425 62.300 -0.242 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 2.091 116.542 114.554 -0.171 0.000 2.729 564 T HA 0.480 4.830 4.350 0.000 0.000 0.296 564 T C -0.276 174.344 174.700 -0.134 0.000 0.928 564 T CA -0.643 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.439 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 3.503 123.663 120.200 -0.066 0.000 2.227 565 E HA 0.355 4.705 4.350 0.000 0.000 0.282 565 E C 0.072 176.667 176.600 -0.007 0.000 1.015 565 E CA -0.819 55.562 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 -0.060 4.290 4.350 0.000 0.000 0.192 567 E C 0.488 177.106 176.600 0.030 0.000 0.983 567 E CA 1.140 57.555 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 0.561 119.275 118.700 0.023 0.000 2.240 568 N HA 0.022 4.762 4.740 0.000 0.000 0.187 568 N C 0.505 176.039 175.510 0.039 0.000 1.042 568 N CA 0.449 53.516 53.050 0.028 0.000 0.861 568 N CB -0.110 38.386 38.487 0.015 0.000 1.026 568 N HN 0.107 nan 8.380 nan 0.000 0.441 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.001 176.164 176.117 0.075 0.000 1.144 569 I CA 0.579 61.875 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 7.338 127.264 119.800 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 -0.147 62.833 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 2.817 123.052 120.300 -0.108 0.000 2.712 572 Y HA -0.083 4.467 4.550 0.000 0.000 0.333 572 Y C 1.739 177.651 175.900 0.019 0.000 1.225 572 Y CA 0.473 58.561 58.100 -0.020 0.000 1.499 572 Y CB -0.190 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 1.785 116.110 114.554 -0.381 0.000 2.746 573 T HA 0.144 4.494 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 1.023 62.909 62.100 -0.357 0.000 1.142 573 T CB -0.562 68.171 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 -0.320 0.000 0.890 574 G HN 0.217 nan 8.290 nan 0.000 0.485 575 N N 0.003 118.709 118.700 0.010 0.000 2.353 575 N HA 0.190 4.930 4.740 0.000 0.000 0.248 575 N C -0.125 175.460 175.510 0.125 0.000 1.240 575 N CA 0.892 53.965 53.050 0.038 0.000 0.862 575 N CB 1.180 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 0.847 121.378 120.400 0.218 0.000 3.982 576 D HA 0.023 4.663 4.640 0.000 0.000 0.231 576 D C -1.312 175.258 176.300 0.450 0.000 0.891 576 D CA -0.078 54.119 54.000 0.329 0.000 0.755 576 D CB -1.006 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 -1.695 118.262 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.592 174.170 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.084 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 1.591 120.272 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.097 4.740 0.000 0.000 0.250 578 N C -1.325 174.072 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.513 39.991 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.172 121.379 120.400 -0.322 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.061 176.663 176.600 0.002 0.000 0.987 579 K CA -0.876 55.333 56.287 -0.130 0.000 0.916 579 K CB 0.995 33.455 32.500 -0.067 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 -1.102 53.763 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 1.975 124.798 122.820 0.005 0.000 2.526 581 A HA 0.175 4.495 4.320 0.000 0.000 0.267 581 A C 0.460 178.041 177.584 -0.005 0.000 1.095 581 A CA 0.120 52.156 52.037 -0.002 0.000 0.775 581 A CB -1.266 17.731 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.595 121.290 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.645 176.154 175.510 -0.002 0.000 1.334 582 N CA 0.294 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.307 38.165 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.123 114.579 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.620 175.232 174.600 0.021 0.000 0.989 583 S CA 0.582 58.789 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 0.366 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 0.544 175.434 174.900 -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 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.076 176.127 176.300 -0.162 0.000 1.068 586 R CA 0.591 56.630 56.100 -0.101 0.000 1.180 586 R CB 0.421 30.598 30.300 -0.205 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.116 120.162 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.776 4.640 0.000 0.000 0.167 587 D C -1.594 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.207 54.000 -0.319 0.000 0.976 587 D CB 0.355 41.070 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.043 123.172 120.400 -0.452 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 1.235 33.611 32.500 -0.208 0.000 1.288 588 K HN 0.276 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.232 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.041 4.550 0.000 0.000 0.335 589 Y C -0.392 175.299 175.900 -0.349 0.000 1.093 589 Y CA -0.656 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.288 39.767 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.310 120.121 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 590 Y C -0.509 175.375 175.900 -0.025 0.000 0.969 590 Y CA -1.389 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 5.065 125.029 119.914 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 0.460 62.721 62.300 -0.065 0.000 1.095 591 V CB 0.431 32.197 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.168 121.717 120.570 -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 0.132 61.437 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 1.502 110.337 108.800 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 -1.288 118.961 120.200 0.082 0.000 2.396 594 E HA 0.508 4.858 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 1.508 31.202 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 -0.091 175.867 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.253 0.000 1.225 595 I CB 1.075 38.713 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.718 122.327 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.199 175.680 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.690 53.050 -0.070 0.000 0.937 596 N CB 0.466 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 3.730 124.058 120.300 0.047 0.000 2.114 597 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 597 Y C -0.729 175.198 175.900 0.044 0.000 1.143 597 Y CA 1.329 59.458 58.100 0.048 0.000 1.135 597 Y CB -1.191 37.291 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 2.370 65.539 63.100 0.115 0.000 0.879 598 P CB -0.174 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 0.619 178.228 177.584 0.043 0.000 1.154 599 A CA 1.147 53.206 52.037 0.038 0.000 0.679 599 A CB -1.533 17.479 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 -0.330 176.000 176.300 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 39.147 40.800 0.107 0.000 0.988 600 D HN 1.144 nan 8.370 nan 0.000 0.417 601 V N -0.227 119.700 119.914 0.022 0.000 2.808 601 V HA 0.803 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 2.210 34.029 31.823 -0.007 0.000 1.014 601 V HN 0.250 nan 8.190 nan 0.000 0.425 602 I N 4.814 125.397 120.570 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 7.159 127.446 120.300 -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 -0.738 57.307 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 5.417 126.280 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.340 173.674 176.519 -0.842 0.000 1.240 604 W CA -1.100 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 0.506 nan 8.180 nan 0.000 0.579 605 N N 1.847 120.407 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.060 175.276 175.510 -0.289 0.000 1.177 605 N CA -0.478 52.353 53.050 -0.365 0.000 0.882 605 N CB 1.303 39.647 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 2.120 178.040 176.117 -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 -0.614 0.000 1.092 606 I HN 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.974 123.550 122.820 -0.407 0.000 2.186 607 A HA -0.198 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.027 0.000 1.159 607 A CA 1.348 53.364 52.037 -0.035 0.000 0.680 607 A CB -0.445 18.595 19.000 0.067 0.000 0.787 607 A HN 0.390 nan 8.150 nan 0.000 0.467 608 K N -0.195 120.168 120.400 -0.062 0.000 2.155 608 K HA 0.022 4.342 4.320 0.000 0.000 0.203 608 K C 1.096 177.672 176.600 -0.041 0.000 1.052 608 K CA 1.045 57.317 56.287 -0.025 0.000 0.948 608 K CB -0.382 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 -1.395 119.132 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 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 -0.660 60.563 61.300 -0.129 0.000 0.839 609 I CB 0.331 38.183 38.000 -0.246 0.000 1.644 609 I HN -0.132 nan 8.210 nan 0.000 0.767 610 N N 1.186 119.845 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.746 174.823 175.510 0.098 0.000 1.191 610 N CA -0.107 52.954 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 0.536 177.696 176.870 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 43.057 42.059 0.401 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.216 114.544 114.554 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 -0.500 61.744 62.100 0.240 0.000 1.092 612 T CB 1.485 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 1.660 117.406 115.700 0.076 0.000 2.440 613 S HA -0.201 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 0.970 59.357 58.200 0.312 0.000 0.980 613 S CB -0.410 62.664 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 1.679 178.325 176.600 0.077 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.225 29.502 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.268 120.158 120.400 0.043 0.000 2.611 615 K HA 0.037 4.357 4.320 0.000 0.000 0.193 615 K C -0.603 175.797 176.600 -0.333 0.000 1.026 615 K CA 0.164 56.353 56.287 -0.163 0.000 1.063 615 K CB 0.007 32.466 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.525 120.639 119.950 0.274 0.000 2.536 616 F HA 0.118 4.645 4.527 0.000 0.000 0.322 616 F C 1.205 176.980 175.800 -0.040 0.000 1.144 616 F CA -1.105 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 0.947 121.203 120.200 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 -0.248 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 -2.242 117.506 119.914 -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 1.584 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 -0.592 119.117 119.800 -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 0.845 56.697 55.803 0.081 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 1.666 116.250 114.554 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 0.294 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 -1.043 175.155 176.117 0.136 0.000 1.154 621 I CA -1.218 60.184 61.300 0.171 0.000 0.962 621 I CB 2.321 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 2.472 122.734 120.200 0.103 0.000 2.183 622 E HA 0.515 4.866 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 -0.792 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.916 32.515 29.700 -0.168 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.366 124.459 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.650 175.161 176.870 -0.097 0.000 1.008 623 L CA -0.676 54.128 54.840 -0.061 0.000 0.846 623 L CB 0.222 42.348 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.672 123.075 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 624 Y C 0.665 176.626 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.846 58.100 0.127 0.000 1.128 624 Y CB 1.860 40.360 38.460 0.066 0.000 1.200 624 Y HN 0.644 nan 8.280 nan 0.000 0.464 625 S N 0.307 116.105 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.813 174.600 -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 0.344 120.719 120.400 -0.043 0.000 2.278 626 D HA 0.692 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 1.064 41.857 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 0.382 177.666 177.300 -0.027 0.000 1.256 627 P CA -0.542 62.523 63.100 -0.057 0.000 0.795 627 P CB 0.588 32.262 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 -0.230 174.474 174.700 0.006 0.000 1.053 628 T CA 0.105 62.203 62.100 -0.003 0.000 0.964 628 T CB -0.506 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 2.472 122.874 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.323 176.607 176.300 -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 0.703 121.084 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.269 175.985 176.300 -0.077 0.000 1.039 630 D CA 0.403 54.381 54.000 -0.037 0.000 0.866 630 D CB 0.577 41.358 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 -0.577 175.194 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 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 -0.228 60.900 61.300 -0.285 0.000 1.227 632 I CB 1.012 38.993 38.000 -0.032 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.427 123.416 119.950 0.065 0.000 2.420 633 F HA 0.414 4.942 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 -0.641 57.387 58.000 0.046 0.000 1.059 633 F CB 1.510 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 1.630 116.303 114.554 0.199 0.000 2.865 634 T HA 0.723 5.073 4.350 0.000 0.000 0.302 634 T C 0.256 175.019 174.700 0.105 0.000 1.078 634 T CA 0.127 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 0.047 0.000 4.247 635 R HA 0.161 4.501 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 29.971 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 0.406 176.232 176.300 -0.789 0.000 1.190 636 D CA 1.526 55.266 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 2.199 110.644 108.800 -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 0.717 175.508 174.900 -0.183 0.000 0.982 637 G CA 0.162 44.984 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.253 115.343 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.230 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 1.773 64.912 63.200 -0.102 0.000 0.962 638 S HN 1.103 nan 8.310 nan 0.000 0.512 639 L N 3.392 124.545 121.223 -0.116 0.000 2.614 639 L HA 0.515 4.855 4.340 0.000 0.000 0.264 639 L C -1.542 175.271 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.670 54.840 -0.139 0.000 0.903 639 L CB 1.250 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 5.513 126.048 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.607 4.170 0.000 0.000 0.292 640 I C -0.291 175.866 176.117 0.067 0.000 1.060 640 I CA -0.459 60.825 61.300 -0.028 0.000 1.309 640 I CB 1.381 39.377 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.021 127.923 119.914 -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 -0.092 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.587 34.318 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.511 124.176 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.028 175.640 175.800 -0.313 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.724 0.000 1.037 642 F CB 1.200 39.127 39.000 -1.788 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.972 124.863 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.286 176.553 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.887 30.454 29.700 -0.222 0.000 1.315 643 E HN 0.823 nan 8.360 nan 0.000 0.422 644 N N 2.129 120.309 118.700 -0.866 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.624 175.510 -0.329 0.000 1.037 644 N CA 2.255 54.928 53.050 -0.629 0.000 0.848 644 N CB 0.245 38.382 38.487 -0.585 0.000 1.021 644 N HN 0.258 nan 8.380 nan 0.000 0.422 645 D N 0.398 120.648 120.400 -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 1.410 55.310 54.000 -0.167 0.000 0.865 645 D CB -0.772 39.961 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.971 119.135 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.453 177.176 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.569 54.840 -0.179 0.000 0.900 646 L CB 0.310 42.271 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.873 119.442 120.500 -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 -0.408 0.000 1.412 647 R CA -0.952 54.880 56.100 -0.447 0.000 1.492 647 R CB 0.041 30.064 30.300 -0.462 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 0.626 177.822 177.300 -0.172 0.000 1.152 648 P CA 0.794 63.771 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 -0.914 118.727 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.508 176.489 176.000 -0.032 0.000 0.988 649 Q CA 1.370 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 0.793 121.064 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.066 4.550 0.000 0.000 0.385 650 Y C -0.318 175.622 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.488 38.945 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.564 122.905 121.223 0.196 0.000 3.992 651 L HA 0.139 4.480 4.340 0.000 0.000 0.266 651 L C -1.143 175.791 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.593 43.784 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.864 117.475 114.554 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 1.217 70.113 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.723 124.331 120.570 0.063 0.000 2.328 653 I HA 0.326 4.496 4.170 0.000 0.000 0.287 653 I C -0.338 175.813 176.117 0.057 0.000 1.012 653 I CA -0.680 60.657 61.300 0.062 0.000 1.195 653 I CB 1.107 39.142 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.079 128.514 120.400 0.058 0.000 2.412 654 D HA 0.373 5.013 4.640 0.000 0.000 0.224 654 D C -0.183 176.164 176.300 0.078 0.000 1.093 654 D CA -0.390 53.646 54.000 0.059 0.000 0.850 654 D CB 1.919 42.746 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.421 122.709 121.223 0.108 0.000 2.468 655 L HA 0.366 4.706 4.340 0.000 0.000 0.254 655 L C 0.666 177.617 176.870 0.134 0.000 1.171 655 L CA -0.073 54.872 54.840 0.176 0.000 0.809 655 L CB 0.430 42.662 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.482 120.748 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.783 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.674 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 -0.395 0.000 1.258 657 P CA -0.701 61.939 63.100 -0.767 0.000 0.824 657 P CB 0.913 32.374 31.700 -0.399 0.000 1.038 658 I N 0.924 121.275 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.408 4.170 0.000 0.000 0.292 658 I C 0.116 176.164 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.624 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 5.208 120.862 115.700 -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 57.673 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 1.214 120.994 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.691 175.297 176.000 -0.021 0.000 1.026 660 Q CA -0.534 55.247 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.109 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.982 123.197 121.223 -0.013 0.000 2.342 661 L HA 0.410 4.751 4.340 0.000 0.000 0.271 661 L C -0.838 176.059 176.870 0.044 0.000 1.008 661 L CA -0.240 54.607 54.840 0.013 0.000 0.818 661 L CB 1.455 43.524 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.956 123.197 120.200 0.067 0.000 0.768 662 E HA -0.290 4.060 4.350 0.000 0.000 0.365 662 E C -1.092 175.618 176.600 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 0.459 nan 8.360 nan 0.000 0.365 663 H N 3.314 122.421 119.070 0.061 0.000 2.716 663 H HA 0.339 4.896 4.556 0.000 0.000 0.260 663 H C -1.080 174.326 175.328 0.130 0.000 1.280 663 H CA -0.192 55.902 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 -1.160 173.969 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.770 56.048 -0.214 0.000 1.594 664 H CB 0.021 29.627 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