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_A 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 31.968 31.823 0.241 0.000 1.184 341 T N -1.670 112.898 114.554 0.023 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.765 175.127 174.700 -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 3.469 125.943 122.820 -0.577 0.000 1.933 342 A HA 0.040 4.360 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 2.637 54.334 52.037 -0.566 0.000 0.628 342 A CB -1.205 17.602 19.000 -0.321 0.000 0.814 342 A HN 1.383 nan 8.150 nan 0.000 0.444 343 T N -0.577 113.924 114.554 -0.089 0.000 2.746 343 T HA -0.145 4.205 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 1.774 63.884 62.100 0.017 0.000 1.142 343 T CB -0.472 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 -0.203 120.311 120.400 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 55.273 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 1.387 121.729 120.300 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 -1.045 37.384 38.460 -0.052 0.000 0.983 345 Y HN -0.045 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 -0.163 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 2.242 56.320 54.000 0.131 0.000 0.833 346 D CB -0.676 40.161 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.149 113.514 114.554 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 1.429 121.430 119.950 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 1.964 60.009 58.000 0.074 0.000 1.276 348 F CB -0.360 38.658 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 -0.062 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 1.293 63.825 62.300 0.386 0.000 1.106 349 V CB 0.093 32.039 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.058 115.754 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.975 174.600 0.109 0.000 0.963 350 S CA 0.740 59.024 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 -0.182 120.084 120.200 0.110 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 -0.064 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 1.097 177.146 176.300 -0.418 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 -2.291 117.729 119.950 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 -0.025 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 0.082 115.876 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.495 176.169 174.600 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 0.553 121.225 120.570 0.171 0.000 3.762 356 I HA 0.559 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 61.075 61.300 0.151 0.000 1.129 356 I CB -0.070 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 61.167 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 4.845 124.689 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.118 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.456 56.296 55.803 0.061 0.000 0.890 358 Q CB 0.856 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 -0.233 122.662 122.820 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 51.572 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 0.630 120.757 119.914 0.354 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.991 174.875 176.094 -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 2.021 121.342 119.800 -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 1.959 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 5.368 119.834 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.767 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 61.857 62.100 -0.165 0.000 0.972 362 T CB -0.599 68.153 68.868 -0.193 0.000 0.952 362 T HN 0.311 nan 8.240 nan 0.000 0.509 363 F N 0.486 120.376 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.107 175.928 175.800 0.035 0.000 1.056 363 F CA -1.228 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.315 40.284 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.336 114.987 114.554 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 -0.521 61.655 62.100 0.127 0.000 0.977 364 T CB 1.076 69.938 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.333 122.994 120.400 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 -0.227 53.985 54.000 0.353 0.000 0.854 365 D CB 1.330 42.376 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.447 117.224 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.615 176.257 174.600 0.070 0.000 0.988 366 S CA 0.568 58.815 58.200 0.078 0.000 0.944 366 S CB -0.013 63.215 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.551 116.158 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.517 62.661 62.100 0.072 0.000 1.121 367 T CB -0.022 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 2.246 122.758 120.400 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 1.682 34.449 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 0.541 63.639 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 -0.997 107.706 108.800 -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 -0.265 174.390 174.900 -0.407 0.000 0.981 370 G CA 0.240 45.173 45.100 -0.278 0.000 0.658 370 G HN 0.515 nan 8.290 nan 0.000 0.539 371 Y N 0.527 120.677 120.300 -0.250 0.000 2.331 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 371 Y C 0.510 175.988 175.900 -0.704 0.000 0.976 371 Y CA -0.448 57.354 58.100 -0.495 0.000 1.137 371 Y CB 1.944 40.013 38.460 -0.651 0.000 1.172 371 Y HN 0.358 nan 8.280 nan 0.000 0.478 372 A N 5.568 128.143 122.820 -0.407 0.000 2.256 372 A HA 0.605 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 -0.184 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 3.042 122.720 119.950 -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 -0.663 0.000 1.124 373 F CB 1.477 39.837 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.137 123.585 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.021 176.047 176.117 -0.081 0.000 1.040 374 I CA -0.866 60.334 61.300 -0.167 0.000 1.153 374 I CB 0.477 38.395 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 -0.015 0.000 2.425 375 A HA 0.768 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.914 177.584 0.042 0.000 1.084 375 A CA -0.174 51.900 52.037 0.062 0.000 0.781 375 A CB 0.508 19.558 19.000 0.084 0.000 1.019 375 A HN 0.984 nan 8.150 nan 0.000 0.490 376 A N 2.511 125.397 122.820 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 0.675 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 3.566 124.051 120.400 0.142 0.000 2.234 377 K HA 0.450 4.770 4.320 0.000 0.000 0.282 377 K C -1.975 174.660 176.600 0.060 0.000 1.039 377 K CA -1.857 54.473 56.287 0.072 0.000 0.928 377 K CB 1.025 33.504 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.160 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 63.934 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 -2.626 117.795 120.400 0.036 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.630 177.241 176.600 0.019 0.000 1.285 379 K CA 1.591 57.896 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 0.918 175.506 174.600 -0.020 0.000 1.005 380 S CA -0.026 58.177 58.200 0.005 0.000 0.935 380 S CB 0.441 63.652 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.925 109.715 108.800 -0.016 0.000 2.829 381 G HA2 0.570 4.531 3.960 0.000 0.000 0.173 381 G HA3 0.570 4.531 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 -0.215 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 -1.901 119.223 121.223 -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 0.058 41.659 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.907 121.268 120.300 0.101 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.088 176.052 175.900 0.106 0.000 1.055 383 Y CA -0.672 57.510 58.100 0.136 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 3.189 124.566 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.839 177.824 176.870 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 1.441 116.092 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.226 175.992 174.700 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 1.500 116.127 114.554 0.121 0.000 3.051 386 T HA 0.002 4.352 4.350 0.000 0.000 0.269 386 T C 1.942 176.657 174.700 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 -0.309 119.632 119.914 0.045 0.000 3.510 387 V HA 0.205 4.326 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 0.205 62.525 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 0.271 120.092 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 388 Q C 0.597 176.623 176.000 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 26.591 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.582 118.958 120.500 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 0.507 56.649 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 0.369 120.595 120.200 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 29.400 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.726 119.704 120.400 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 0.634 54.654 54.000 0.034 0.000 0.994 391 D CB -0.646 40.276 40.800 0.203 0.000 1.209 391 D HN 0.352 nan 8.370 nan 0.000 0.458 392 I N -0.943 119.760 120.570 0.221 0.000 3.294 392 I HA -0.000 4.170 4.170 0.000 0.000 0.287 392 I C 1.589 177.804 176.117 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 0.831 121.275 120.400 0.073 0.000 2.350 393 K HA 0.043 4.364 4.320 0.000 0.000 0.196 393 K C 1.586 178.185 176.600 -0.002 0.000 1.084 393 K CA 0.217 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 0.476 119.109 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.273 176.738 175.510 -0.075 0.000 1.019 394 N CA 1.475 54.439 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.171 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.089 120.247 120.300 0.060 0.000 2.263 395 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 395 Y C 2.132 177.979 175.900 -0.088 0.000 1.130 395 Y CA 0.050 58.129 58.100 -0.035 0.000 1.179 395 Y CB -0.249 37.983 38.460 -0.380 0.000 0.998 395 Y HN -0.000 nan 8.280 nan 0.000 0.532 396 L N 1.055 122.317 121.223 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 56.778 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 0.887 121.252 120.400 -0.059 0.000 3.245 397 K HA -0.003 4.317 4.320 0.000 0.000 0.285 397 K C -0.761 175.767 176.600 -0.119 0.000 1.156 397 K CA 0.096 56.363 56.287 -0.034 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 0.335 120.475 120.400 -0.434 0.000 2.479 398 D HA 0.231 4.871 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 0.766 41.556 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.740 122.032 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.441 176.290 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.334 58.100 -0.071 0.000 1.056 399 Y CB 1.817 40.252 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.573 120.289 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.274 174.220 175.510 -0.027 0.000 1.231 400 N CA -0.251 52.777 53.050 -0.037 0.000 1.130 400 N CB 0.685 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 -1.192 119.990 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.171 4.340 0.000 0.000 0.254 401 L C -1.628 175.211 176.870 -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 43.911 42.059 -0.044 0.000 1.425 401 L HN 0.480 nan 8.230 nan 0.000 0.414 402 A N 1.736 124.531 122.820 -0.042 0.000 2.435 402 A HA 0.111 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 0.252 nan 4.420 nan 0.000 0.261 403 P C 0.543 177.778 177.300 -0.108 0.000 1.268 403 P CA 0.919 63.968 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 -1.851 118.664 120.570 -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 -0.714 60.513 61.300 -0.121 0.000 1.235 404 I CB 1.946 39.890 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.077 118.565 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.984 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 1.712 70.595 68.868 0.024 0.000 0.968 405 T HN 0.523 nan 8.240 nan 0.000 0.446 406 P HA 0.314 nan 4.420 nan 0.000 0.272 406 P C -0.821 176.505 177.300 0.042 0.000 1.223 406 P CA -0.353 62.775 63.100 0.046 0.000 0.784 406 P CB 0.779 32.499 31.700 0.035 0.000 0.923 407 S N 1.937 117.612 115.700 -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 0.005 0.000 1.273 407 S CB -1.000 62.167 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.125 125.714 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.255 176.391 176.117 0.033 0.000 1.143 408 I CA 0.434 61.735 61.300 0.001 0.000 1.364 408 I CB -0.563 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 2.315 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.301 176.456 176.117 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 39.361 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.451 118.216 115.700 0.110 0.000 2.586 410 S HA 0.532 5.002 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 0.491 63.910 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.088 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 -0.303 62.588 63.100 -0.349 0.000 0.768 411 P CB 0.277 31.648 31.700 -0.549 0.000 0.838 412 N N 2.533 121.036 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.053 174.287 175.510 -0.283 0.000 1.167 412 N CA 0.080 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.638 37.739 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.525 122.779 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.795 176.531 175.900 -0.273 0.000 1.133 413 Y CA -0.463 57.479 58.100 -0.262 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 4.893 126.014 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.155 175.535 176.870 -0.299 0.000 1.046 414 L CA -0.434 54.337 54.840 -0.115 0.000 0.805 414 L CB 0.532 42.566 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.114 124.054 119.950 -0.016 0.000 2.483 415 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 1.064 415 F CA -0.712 57.220 58.000 -0.115 0.000 0.986 415 F CB 1.685 40.505 39.000 -0.300 0.000 1.218 415 F HN 0.147 nan 8.300 nan 0.000 0.484 416 I N 2.798 123.407 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.137 176.007 176.117 0.045 0.000 1.040 416 I CA -0.765 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.881 38.755 38.000 -0.210 0.000 1.312 416 I HN 0.414 nan 8.210 nan 0.000 0.470 417 K N 5.186 125.592 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 4.320 0.000 0.000 0.281 417 K C -0.297 176.356 176.600 0.088 0.000 1.079 417 K CA 0.133 56.462 56.287 0.070 0.000 1.000 417 K CB 0.191 32.727 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.567 118.207 114.554 0.142 0.000 2.771 418 T HA 0.232 4.582 4.350 0.000 0.000 0.291 418 T C 0.097 174.864 174.700 0.110 0.000 0.954 418 T CA -0.682 61.501 62.100 0.137 0.000 1.045 418 T CB 0.484 69.471 68.868 0.197 0.000 0.917 418 T HN 0.260 nan 8.240 nan 0.000 0.484 419 N N 3.206 121.952 118.700 0.077 0.000 3.105 419 N HA 0.255 4.996 4.740 0.000 0.000 0.256 419 N C -0.585 174.961 175.510 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 1.341 122.610 121.223 0.076 0.000 2.461 420 L HA 0.167 4.507 4.340 0.000 0.000 0.272 420 L C 0.362 177.267 176.870 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 4.537 124.968 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.070 175.562 176.600 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 1.772 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.244 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 0.269 62.620 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 0.699 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 5.092 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 -0.611 61.547 62.100 0.096 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 1.176 121.491 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.565 175.352 175.900 0.030 0.000 1.085 424 Y CA -1.897 56.222 58.100 0.032 0.000 1.096 424 Y CB 0.862 39.352 38.460 0.051 0.000 1.301 424 Y HN 0.874 nan 8.280 nan 0.000 0.493 425 A N 2.121 125.033 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.718 178.378 177.584 0.127 0.000 1.235 425 A CA -0.691 51.375 52.037 0.048 0.000 0.867 425 A CB -0.050 18.997 19.000 0.078 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.001 123.215 121.223 -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 2.609 57.490 54.840 0.069 0.000 0.769 426 L CB -0.369 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 -1.216 117.521 118.700 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 0.525 53.595 53.050 0.034 0.000 0.858 427 N CB -0.225 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 0.242 176.905 176.600 0.105 0.000 1.046 428 K CA 0.225 56.574 56.287 0.103 0.000 0.945 428 K CB -0.196 32.413 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 0.032 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 -0.162 54.734 54.840 0.093 0.000 0.807 429 L CB 1.113 43.244 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 4.500 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 0.462 56.188 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 0.458 120.459 120.200 -0.333 0.000 2.254 431 E HA 0.301 4.651 4.350 0.000 0.000 0.258 431 E C -0.625 175.945 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.362 0.000 0.893 431 E CB 1.332 30.485 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.325 115.402 115.700 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 0.049 58.311 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 0.381 120.626 120.200 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 1.509 57.928 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 0.283 120.136 119.800 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 1.909 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 0.192 121.477 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.607 4.660 0.000 0.000 0.284 435 W C 1.590 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.047 58.379 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 0.900 122.108 121.223 -0.025 0.000 2.027 436 L HA -0.164 4.176 4.340 0.000 0.000 0.206 436 L C 2.368 179.052 176.870 -0.309 0.000 1.074 436 L CA 2.194 56.855 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 0.075 120.181 120.200 -0.158 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 1.184 57.520 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 0.372 109.059 108.800 -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 1.360 176.075 174.900 -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 -0.456 119.096 119.800 -0.413 0.000 2.471 439 Q HA 0.210 4.551 4.340 0.000 0.000 0.241 439 Q C 2.391 178.259 176.000 -0.220 0.000 0.886 439 Q CA 0.348 55.881 55.803 -0.449 0.000 0.953 439 Q CB 0.024 28.261 28.738 -0.835 0.000 1.108 439 Q HN 0.572 nan 8.270 nan 0.000 0.575 440 I N -1.466 119.006 120.570 -0.165 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 1.350 121.924 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.517 177.693 176.117 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 1.442 121.857 120.400 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 0.877 54.896 54.000 0.032 0.000 0.851 442 D CB 0.052 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 0.403 120.835 120.400 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 1.784 122.353 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.831 4.170 0.000 0.000 0.253 444 I C 2.035 178.005 176.117 -0.245 0.000 1.112 444 I CA 1.607 62.818 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.480 38.000 -0.307 0.000 1.060 444 I HN 0.235 nan 8.210 nan 0.000 0.428 445 D N 0.444 120.802 120.400 -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 54.854 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 -0.512 120.024 120.500 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 1.241 57.382 56.100 0.068 0.000 0.960 446 R CB -0.756 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 -0.479 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.931 177.613 175.900 -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 36.336 38.460 -1.366 0.000 0.983 447 Y HN 0.016 nan 8.280 nan 0.000 0.483 448 Y N 0.967 120.873 120.300 -0.658 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 -2.456 112.107 114.554 0.016 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 1.519 63.621 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 0.322 120.468 120.200 -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 0.610 56.980 56.400 -0.051 0.000 0.915 450 E CB 0.387 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 -0.269 120.003 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.829 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.402 54.281 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 0.963 120.622 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.679 176.691 176.094 -0.137 0.000 1.069 452 V CA 0.576 62.688 62.300 -0.312 0.000 1.089 452 V CB -0.012 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 0.981 121.128 120.200 -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 -0.122 0.000 1.193 453 E CA 0.110 56.481 56.400 -0.049 0.000 1.228 453 E CB 0.033 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 0.305 120.787 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.654 175.369 176.117 -0.157 0.000 1.246 454 I CA -1.034 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 3.332 123.281 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.858 176.657 175.800 -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 39.041 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.628 120.461 118.700 0.222 0.000 2.650 456 N HA -0.246 4.495 4.740 0.000 0.000 0.272 456 N C -0.534 175.039 175.510 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 -1.251 114.505 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.747 173.897 174.600 0.074 0.000 1.165 457 S CA 0.166 58.403 58.200 0.063 0.000 0.822 457 S CB 1.752 64.959 63.200 0.011 0.000 1.150 457 S HN 0.568 nan 8.310 nan 0.000 0.479 458 S N 0.893 116.623 115.700 0.049 0.000 2.685 458 S HA 0.827 5.297 4.470 0.000 0.000 0.282 458 S C -1.424 173.182 174.600 0.011 0.000 1.159 458 S CA -0.761 57.465 58.200 0.043 0.000 0.833 458 S CB 1.362 64.594 63.200 0.054 0.000 1.151 458 S HN 0.895 nan 8.310 nan 0.000 0.485 459 F N 0.589 120.438 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.781 174.953 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.367 58.000 -0.159 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 6.463 128.873 122.820 -0.683 0.000 2.375 460 A HA 0.325 4.645 4.320 0.000 0.000 0.295 460 A C 0.462 177.574 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.556 20.383 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.730 121.910 120.400 -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 2.360 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 0.378 115.952 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.294 4.470 0.000 0.000 0.232 462 S C 1.985 176.433 174.600 -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 0.695 120.862 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.454 4.320 0.000 0.000 0.203 463 K C 2.383 178.575 176.600 -0.679 0.000 1.052 463 K CA 1.202 57.206 56.287 -0.471 0.000 0.956 463 K CB -0.202 31.997 32.500 -0.502 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.567 118.507 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.377 177.526 176.300 -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 -0.544 0.000 1.374 464 M HN -0.022 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 2.860 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.686 56.473 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 -2.519 111.968 114.554 -0.112 0.000 2.737 466 T HA -0.246 4.104 4.350 0.000 0.000 0.265 466 T C 1.794 176.439 174.700 -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 1.042 121.225 120.300 -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 -0.528 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 0.207 120.164 119.914 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 2.233 64.551 62.300 0.030 0.000 1.015 468 V CB -0.567 31.267 31.823 0.019 0.000 0.642 468 V HN 0.375 nan 8.190 nan 0.000 0.446 469 D N -0.144 120.249 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.327 177.608 176.300 -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 0.211 176.493 176.300 -0.029 0.000 1.314 470 D CA -0.232 53.732 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 0.607 123.420 122.820 -0.012 0.000 2.551 471 A HA 0.359 4.680 4.320 0.000 0.000 0.252 471 A C 0.149 177.748 177.584 0.026 0.000 1.199 471 A CA -0.342 51.688 52.037 -0.012 0.000 0.972 471 A CB 0.661 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 -3.623 116.809 120.400 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 -0.428 53.642 54.000 0.116 0.000 0.784 472 D CB 0.478 41.356 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 -0.537 174.825 175.328 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 30.081 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.960 114.829 115.700 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 -0.663 62.622 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.567 125.613 119.914 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 1.523 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 0.303 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 1.797 63.111 61.300 0.023 0.000 1.378 476 I CB 0.116 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 -0.565 108.246 108.800 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 -1.522 114.184 115.700 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 -0.349 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 0.580 116.291 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.442 174.175 174.600 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 1.790 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 -1.356 176.253 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.409 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 1.868 116.452 114.554 0.048 0.000 3.355 481 T HA 0.526 4.876 4.350 0.000 0.000 0.324 481 T C -0.471 174.254 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.152 69.030 68.868 0.018 0.000 1.027 481 T HN 1.129 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 0.811 4.981 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 2.122 40.167 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.841 123.657 119.800 0.026 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.417 174.613 176.000 0.050 0.000 1.085 483 Q CA -0.954 54.873 55.803 0.041 0.000 0.807 483 Q CB 3.169 31.958 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 4.883 4.480 0.000 0.000 0.351 484 M C -0.749 175.666 176.300 0.191 0.000 1.178 484 M CA -0.518 54.826 55.300 0.073 0.000 1.143 484 M CB 1.003 33.620 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.562 122.562 119.914 0.144 0.000 2.540 485 V HA 0.563 4.684 4.120 0.000 0.000 0.302 485 V C -0.587 175.580 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.841 33.500 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.148 122.676 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.421 175.903 176.300 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 1.986 122.280 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.839 175.825 176.600 0.106 0.000 1.037 487 E CA -0.338 56.150 56.400 0.147 0.000 0.854 487 E CB 1.433 31.276 29.700 0.237 0.000 1.051 487 E HN 0.185 nan 8.360 nan 0.000 0.409 488 V N 5.794 125.765 119.914 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 1.033 32.944 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.391 123.213 119.800 0.037 0.000 2.354 489 Q HA 0.237 4.577 4.340 0.000 0.000 0.244 489 Q C 0.187 176.201 176.000 0.024 0.000 0.969 489 Q CA -0.667 55.154 55.803 0.030 0.000 0.885 489 Q CB 0.376 29.110 28.738 -0.008 0.000 1.241 489 Q HN 0.684 nan 8.270 nan 0.000 0.461 490 N N 0.626 119.364 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.014 175.521 175.510 0.042 0.000 1.257 490 N CA 0.559 53.642 53.050 0.054 0.000 0.717 490 N CB -0.658 37.798 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.531 122.483 119.950 0.002 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 38.056 39.000 -0.225 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.877 122.383 120.300 -1.324 0.000 2.165 492 Y HA -0.055 4.496 4.550 0.000 0.000 0.286 492 Y C 0.849 176.498 175.900 -0.419 0.000 1.155 492 Y CA 1.670 59.074 58.100 -1.161 0.000 1.164 492 Y CB -0.207 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 -1.185 118.929 120.400 -0.476 0.000 2.557 493 K HA 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.472 175.564 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.314 33.471 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.289 113.419 114.554 -1.411 0.000 2.748 494 T HA 0.292 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 -0.984 0.000 1.033 494 T CB 0.108 68.390 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 62.625 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 1.007 121.220 120.200 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 58.760 56.400 0.037 0.000 0.823 496 E CB -1.355 28.345 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.301 124.110 122.820 -0.018 0.000 2.379 497 A HA 0.482 4.802 4.320 0.000 0.000 0.236 497 A C 0.948 178.517 177.584 -0.024 0.000 1.272 497 A CA 0.622 52.635 52.037 -0.040 0.000 0.886 497 A CB -0.263 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 -0.178 108.643 108.800 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 -1.444 119.056 120.570 -0.116 0.000 2.460 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.047 176.081 176.117 -0.138 0.000 0.989 499 I CA -1.279 59.927 61.300 -0.158 0.000 1.173 499 I CB 1.876 39.748 38.000 -0.213 0.000 1.338 499 I HN 0.853 nan 8.210 nan 0.000 0.456 500 K N 3.826 124.132 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.978 175.520 176.600 -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 0.242 120.546 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.161 175.753 175.900 0.022 0.000 1.103 501 Y CA -0.108 58.002 58.100 0.017 0.000 1.287 501 Y CB 0.286 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 0.368 119.160 118.700 0.154 0.000 2.753 502 N HA -0.230 4.511 4.740 0.000 0.000 0.251 502 N C -1.262 174.371 175.510 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 0.429 nan 8.380 nan 0.000 0.566 503 N N -0.415 118.422 118.700 0.228 0.000 2.610 503 N HA 0.259 5.000 4.740 0.000 0.000 0.264 503 N C -1.031 174.566 175.510 0.145 0.000 1.348 503 N CA -0.609 52.567 53.050 0.209 0.000 0.819 503 N CB 1.331 39.917 38.487 0.166 0.000 1.521 503 N HN -0.021 nan 8.380 nan 0.000 0.497 504 Q N 1.600 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.383 175.636 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.326 55.803 0.093 0.000 0.927 504 Q CB 1.053 29.848 28.738 0.094 0.000 1.229 504 Q HN 0.590 nan 8.270 nan 0.000 0.433 505 I N -1.179 119.419 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.799 175.329 176.117 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 0.777 121.168 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.175 175.357 176.600 -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 1.786 122.045 120.400 -0.234 0.000 2.520 507 D HA -0.029 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 0.932 54.815 54.000 -0.195 0.000 0.877 507 D CB 0.284 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 0.654 121.233 120.500 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 57.292 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 0.441 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 -0.140 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 1.446 59.688 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 2.481 122.157 119.600 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 0.108 0.000 1.439 510 M CA 0.194 55.575 55.300 0.135 0.000 1.131 510 M CB 0.201 32.892 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 -1.550 175.150 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.240 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 2.032 117.784 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.415 175.115 174.600 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 63.875 63.200 0.073 0.000 1.012 512 S HN 0.693 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 -0.041 175.479 175.510 0.015 0.000 1.311 513 N CA -0.140 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 -2.653 111.883 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.021 174.632 174.700 -0.079 0.000 1.008 514 T CA -0.735 61.249 62.100 -0.193 0.000 1.067 514 T CB 0.050 68.850 68.868 -0.112 0.000 0.996 514 T HN 0.547 nan 8.240 nan 0.000 0.513 515 F N -1.708 118.282 119.950 0.067 0.000 2.643 515 F HA 0.758 5.285 4.527 0.000 0.000 0.314 515 F C -0.383 175.499 175.800 0.136 0.000 1.096 515 F CA -1.432 56.608 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 0.475 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 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.266 173.601 174.600 0.444 0.000 1.272 516 S CA -0.401 57.990 58.200 0.319 0.000 1.050 516 S CB 0.653 63.948 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.591 124.692 119.950 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 56.563 58.000 0.134 0.000 1.007 517 F CB 0.503 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 0.091 52.747 53.050 -0.656 0.000 1.029 518 N CB 0.170 38.447 38.487 -0.349 0.000 1.403 518 N HN 0.588 nan 8.380 nan 0.000 0.500 519 S N 1.577 116.625 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -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 63.911 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.253 111.923 108.800 -0.217 0.000 2.462 520 G HA2 -0.121 3.840 3.960 0.000 0.000 0.220 520 G HA3 -0.121 3.840 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 0.171 45.191 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 0.371 4.712 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 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.188 nan 8.270 nan 0.000 0.535 522 K N 0.031 120.392 120.400 -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 1.016 120.902 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.762 4.120 0.000 0.000 0.305 523 V C -1.625 174.452 176.094 -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 34.380 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.495 123.397 119.914 -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 -0.610 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.056 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 1.645 120.337 118.700 -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 40.899 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 1.243 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 0.745 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.878 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 -3.014 111.534 114.554 -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 63.462 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 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.659 109.451 108.800 -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 0.089 174.977 174.900 -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 -0.442 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 -0.948 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 1.340 121.677 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.143 4.640 0.000 0.000 0.245 533 D C -0.457 175.733 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.154 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 2.055 121.850 119.914 -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 -0.381 0.000 1.077 534 V CA 0.252 62.405 62.300 -0.245 0.000 1.224 534 V CB -0.411 31.268 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.675 127.709 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.634 176.114 176.870 -0.202 0.000 1.000 535 L CA -0.736 53.919 54.840 -0.310 0.000 0.819 535 L CB 1.641 43.616 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 -0.785 175.136 175.900 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 39.954 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.743 122.263 120.400 0.199 0.000 2.343 537 D HA 0.376 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 3.263 123.097 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.444 175.307 176.094 -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 2.776 123.007 120.500 -0.447 0.000 2.741 539 R HA 0.630 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 1.451 31.533 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.725 122.148 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.686 175.305 176.117 -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 4.481 124.278 119.914 -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 2.625 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 0.894 116.564 115.700 -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 -1.343 113.226 114.554 0.024 0.000 2.950 543 T HA 0.462 4.812 4.350 0.000 0.000 0.288 543 T C -0.739 174.087 174.700 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 69.473 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.899 122.409 120.400 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 0.466 41.316 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.323 121.898 120.500 0.125 0.000 2.543 545 R HA 0.102 4.443 4.340 0.000 0.000 0.277 545 R C 0.277 176.649 176.300 0.119 0.000 1.074 545 R CA -0.674 55.556 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 2.217 122.693 120.400 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 -0.279 53.774 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 -1.561 114.170 115.700 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 0.041 0.000 0.975 547 S CA 0.610 58.834 58.200 0.039 0.000 0.949 547 S CB -0.336 62.883 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 0.684 177.326 176.600 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 1.872 110.731 108.800 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 -0.091 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 0.676 121.373 120.570 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 39.647 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.312 114.178 108.800 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 -0.668 55.502 56.287 -0.194 0.000 0.919 552 K CB 1.955 34.222 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.627 123.442 119.914 -0.165 0.000 2.313 553 V HA 0.338 4.458 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 32.218 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 -0.872 60.250 61.300 -0.298 0.000 1.098 554 I CB 2.303 39.998 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.970 123.553 120.570 0.022 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.304 176.104 176.117 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 6.032 115.055 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.288 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.288 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 0.364 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 -0.922 0.000 1.299 557 P CA -0.344 62.246 63.100 -0.849 0.000 0.766 557 P CB 0.614 31.892 31.700 -0.704 0.000 1.226 558 F N -2.043 117.646 119.950 -0.435 0.000 2.980 558 F HA 0.665 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 0.234 39.253 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 51.905 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 -0.304 115.496 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.784 175.464 174.600 0.132 0.000 0.958 560 S CA 0.508 58.786 58.200 0.131 0.000 0.943 560 S CB -0.586 62.667 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.983 109.875 108.800 0.153 0.000 2.452 561 G HA2 0.116 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.116 4.077 3.960 0.000 0.000 0.224 561 G C -1.243 173.792 174.900 0.226 0.000 1.208 561 G CA -0.440 44.788 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 0.342 176.783 176.300 0.236 0.000 1.039 562 D CA 0.578 54.802 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 1.289 121.228 119.914 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 61.426 62.300 -0.241 0.000 0.871 563 V CB 1.965 33.315 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 0.479 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 0.439 69.277 68.868 -0.051 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 -0.818 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 1.131 119.827 118.700 -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 -0.535 52.518 53.050 0.003 0.000 0.723 566 N CB 0.486 38.968 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.010 120.221 120.200 0.018 0.000 2.152 567 E HA -0.060 4.291 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 2.244 568 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 0.450 53.516 53.050 0.028 0.000 0.870 568 N CB -0.111 38.386 38.487 0.015 0.000 1.041 568 N HN 0.107 nan 8.380 nan 0.000 0.448 569 I N 2.664 123.241 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.001 176.163 176.117 0.075 0.000 1.144 569 I CA 0.579 61.875 61.300 -0.007 0.000 1.370 569 I CB -0.018 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 7.341 127.266 119.800 0.209 0.000 2.379 570 Q HA 0.445 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 -0.570 176.746 177.300 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 31.706 31.700 -0.205 0.000 0.838 572 Y N 2.822 123.057 120.300 -0.108 0.000 2.712 572 Y HA -0.084 4.466 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 0.476 58.564 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 1.786 116.111 114.554 -0.382 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 -0.434 0.000 1.039 573 T CA 1.022 62.908 62.100 -0.357 0.000 1.142 573 T CB -0.561 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 0.484 108.824 108.800 -0.768 0.000 2.690 574 G HA2 0.488 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.488 4.449 3.960 0.000 0.000 0.293 574 G C -1.396 173.450 174.900 -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 0.005 118.711 118.700 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 0.892 53.965 53.050 0.038 0.000 0.862 575 N CB 1.179 39.631 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.859 121.391 120.400 0.219 0.000 3.982 576 D HA 0.023 4.664 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 -1.697 118.259 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.594 174.168 175.800 -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 1.592 120.273 118.700 -0.033 0.000 2.457 578 N HA 0.356 5.097 4.740 0.000 0.000 0.250 578 N C -1.325 174.073 175.510 -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 39.990 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.171 121.378 120.400 -0.322 0.000 2.098 579 K HA 0.449 4.770 4.320 0.000 0.000 0.261 579 K C 0.061 176.662 176.600 0.002 0.000 0.987 579 K CA -0.877 55.333 56.287 -0.129 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 -1.014 120.271 121.223 0.102 0.000 2.365 580 L HA 0.620 4.960 4.340 0.000 0.000 0.267 580 L C -0.102 176.786 176.870 0.030 0.000 1.033 580 L CA -1.104 53.762 54.840 0.043 0.000 0.802 580 L CB 0.033 42.107 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 0.460 178.040 177.584 -0.005 0.000 1.095 581 A CA 0.119 52.155 52.037 -0.002 0.000 0.775 581 A CB -1.265 17.732 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.596 121.291 118.700 -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 38.166 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.121 114.581 115.700 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 0.583 58.789 58.200 0.010 0.000 0.951 583 S CB 0.067 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 1.467 177.793 176.300 0.043 0.000 1.094 584 D CA 0.638 54.669 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 1.946 110.754 108.800 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 0.015 45.118 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.777 121.252 120.500 -0.042 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.075 176.127 176.300 -0.162 0.000 1.068 586 R CA 0.592 56.631 56.100 -0.101 0.000 1.180 586 R CB 0.420 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 -0.119 120.158 120.400 -0.204 0.000 2.127 587 D HA 0.136 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 -0.142 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.042 123.171 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.593 174.737 176.600 -0.449 0.000 1.001 588 K CA -0.596 55.490 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 -0.393 175.298 175.900 -0.348 0.000 1.093 589 Y CA -0.657 57.394 58.100 -0.081 0.000 1.134 589 Y CB 1.289 39.769 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.305 120.125 120.300 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 56.749 58.100 0.061 0.000 1.052 590 Y CB 1.552 39.977 38.460 -0.057 0.000 1.215 590 Y HN 0.208 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 -0.066 0.000 1.095 591 V CB 0.433 32.200 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.161 121.710 120.570 -0.035 0.000 4.026 592 I HA 0.776 4.947 4.170 0.000 0.000 0.324 592 I C 0.393 176.550 176.117 0.068 0.000 1.474 592 I CA 0.134 61.438 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.013 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.503 110.338 108.800 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 -1.937 173.002 174.900 0.064 0.000 1.208 593 G CA -0.024 45.158 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 -1.684 174.901 176.600 -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 0.215 120.701 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.092 175.866 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.254 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 3.722 122.330 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.201 175.682 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.691 53.050 -0.070 0.000 0.937 596 N CB 0.466 38.943 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.731 124.059 120.300 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 1.333 59.461 58.100 0.048 0.000 1.135 597 Y CB -1.192 37.290 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.165 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 2.369 65.538 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 -0.467 122.390 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.620 178.229 177.584 0.043 0.000 1.154 599 A CA 1.148 53.208 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 -1.445 118.995 120.400 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 55.057 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 -0.229 119.698 119.914 0.022 0.000 2.808 601 V HA 0.803 4.923 4.120 0.000 0.000 0.308 601 V C 0.128 176.226 176.094 0.005 0.000 1.099 601 V CA -0.958 61.345 62.300 0.005 0.000 0.920 601 V CB 2.209 34.028 31.823 -0.007 0.000 1.014 601 V HN 0.249 nan 8.190 nan 0.000 0.425 602 I N 4.816 125.399 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.392 174.770 176.117 0.076 0.000 1.023 602 I CA -0.595 60.742 61.300 0.061 0.000 1.083 602 I CB 1.955 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 0.686 5.237 4.550 0.000 0.000 0.344 603 Y C -1.283 174.652 175.900 0.059 0.000 0.969 603 Y CA -0.737 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.717 40.118 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.419 126.282 121.300 -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 55.885 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 1.847 120.408 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.062 175.274 175.510 -0.289 0.000 1.177 605 N CA -0.477 52.354 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 4.017 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 0.883 61.894 61.300 -0.481 0.000 1.462 606 I CB -0.007 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 0.976 123.551 122.820 -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 1.350 53.365 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 -0.196 120.167 120.400 -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 0.316 176.396 176.117 -0.062 0.000 1.287 609 I CA -0.660 60.563 61.300 -0.129 0.000 0.839 609 I CB 0.330 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 1.185 119.845 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.746 174.823 175.510 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 54.809 54.840 0.315 0.000 0.813 611 L CB 0.757 43.056 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 0.345 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.302 176.211 174.700 0.348 0.000 0.995 612 T CA -0.500 61.743 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 1.657 117.403 115.700 0.077 0.000 2.440 613 S HA -0.201 4.269 4.470 0.000 0.000 0.240 613 S C 1.615 176.455 174.600 0.399 0.000 1.014 613 S CA 0.968 59.356 58.200 0.313 0.000 0.980 613 S CB -0.410 62.664 63.200 -0.209 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.782 122.089 120.200 0.179 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 0.971 57.434 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 -0.267 120.159 120.400 0.043 0.000 2.611 615 K HA 0.037 4.358 4.320 0.000 0.000 0.193 615 K C -0.603 175.797 176.600 -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 0.523 120.638 119.950 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 0.622 177.175 176.600 -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 29.474 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 -0.276 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 -0.516 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 0.845 56.696 55.803 0.081 0.000 0.909 619 Q CB 0.775 29.551 28.738 0.063 0.000 1.283 619 Q HN 0.895 nan 8.270 nan 0.000 0.597 620 T N 1.670 116.254 114.554 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 0.292 69.188 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.666 121.319 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.043 175.156 176.117 0.136 0.000 1.154 621 I CA -1.218 60.185 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 2.472 122.733 120.200 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 32.516 29.700 -0.168 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.366 124.458 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.651 175.161 176.870 -0.097 0.000 1.008 623 L CA -0.675 54.129 54.840 -0.060 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 0.664 176.626 175.900 0.103 0.000 1.067 624 Y CA -0.330 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 0.645 nan 8.280 nan 0.000 0.464 625 S N 0.308 116.106 115.700 0.163 0.000 2.564 625 S HA 0.634 5.104 4.470 0.000 0.000 0.274 625 S C -1.756 172.812 174.600 -0.053 0.000 1.124 625 S CA -1.217 56.978 58.200 -0.009 0.000 0.869 625 S CB 1.929 64.976 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.345 120.719 120.400 -0.043 0.000 2.278 626 D HA 0.692 5.332 4.640 0.000 0.000 0.245 626 D C -2.963 173.298 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.067 41.860 40.800 -0.013 0.000 1.194 626 D HN 0.251 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 -0.543 62.523 63.100 -0.057 0.000 0.795 627 P CB 0.588 32.263 31.700 -0.043 0.000 1.038 628 T N -2.868 111.679 114.554 -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 2.471 122.872 120.400 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 41.697 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.701 121.083 120.400 -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 0.402 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 2.138 121.965 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.193 176.094 -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 4.772 125.142 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.566 175.342 176.117 -0.348 0.000 0.991 632 I CA -0.228 60.901 61.300 -0.285 0.000 1.227 632 I CB 1.010 38.991 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.431 123.420 119.950 0.065 0.000 2.420 633 F HA 0.414 4.942 4.527 0.000 0.000 0.342 633 F C 1.176 176.995 175.800 0.032 0.000 1.113 633 F CA -0.641 57.387 58.000 0.046 0.000 1.059 633 F CB 1.509 40.530 39.000 0.034 0.000 1.128 633 F HN 0.497 nan 8.300 nan 0.000 0.475 634 T N 1.631 116.305 114.554 0.199 0.000 2.865 634 T HA 0.723 5.073 4.350 0.000 0.000 0.302 634 T C 0.256 175.019 174.700 0.105 0.000 1.078 634 T CA 0.126 62.290 62.100 0.106 0.000 0.942 634 T CB 1.535 70.443 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.955 119.573 120.500 0.047 0.000 4.247 635 R HA 0.162 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 55.764 56.100 -0.004 0.000 0.440 635 R CB -0.311 29.973 30.300 -0.027 0.000 1.594 635 R HN 0.528 nan 8.270 nan 0.000 0.332 636 D N 0.660 120.937 120.400 -0.204 0.000 2.422 636 D HA 0.315 4.956 4.640 0.000 0.000 0.227 636 D C 0.405 176.232 176.300 -0.789 0.000 1.190 636 D CA 1.524 55.264 54.000 -0.433 0.000 0.905 636 D CB 0.821 41.352 40.800 -0.448 0.000 1.034 636 D HN 0.784 nan 8.370 nan 0.000 0.507 637 G N 2.200 110.645 108.800 -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 0.718 175.508 174.900 -0.183 0.000 0.982 637 G CA 0.162 44.985 45.100 -0.462 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.254 115.342 115.700 -0.172 0.000 2.586 638 S HA 0.760 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 -0.003 58.127 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 1.104 nan 8.310 nan 0.000 0.512 639 L N 3.390 124.544 121.223 -0.116 0.000 2.614 639 L HA 0.514 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 -0.085 54.671 54.840 -0.139 0.000 0.903 639 L CB 1.247 43.122 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.512 126.047 120.570 -0.058 0.000 2.322 640 I HA 0.437 4.607 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 -0.458 60.825 61.300 -0.028 0.000 1.309 640 I CB 1.380 39.376 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.022 127.924 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.522 174.517 176.094 -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 4.510 124.175 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.027 175.639 175.800 -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 -1.788 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 0.286 176.553 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.443 0.000 1.002 643 E CB 0.888 30.454 29.700 -0.223 0.000 1.315 643 E HN 0.824 nan 8.360 nan 0.000 0.422 644 N N 2.129 120.309 118.700 -0.866 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -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 1.632 177.832 176.300 -0.167 0.000 1.007 645 D CA 1.409 55.309 54.000 -0.167 0.000 0.865 645 D CB -0.772 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 -1.970 119.136 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.452 177.176 176.870 -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 -0.874 119.441 120.500 -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 -0.408 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 63.772 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 -0.915 118.726 119.800 -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 1.370 57.044 55.803 -0.214 0.000 0.887 649 Q CB -1.324 27.194 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 0.488 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 1.561 122.902 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.143 175.791 176.870 0.107 0.000 1.014 651 L CA -0.272 54.673 54.840 0.176 0.000 1.217 651 L CB 1.596 43.787 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.862 117.473 114.554 0.096 0.000 2.812 652 T HA 0.701 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 3.719 124.327 120.570 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 60.656 61.300 0.062 0.000 1.195 653 I CB 1.109 39.145 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.080 128.515 120.400 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 53.646 54.000 0.059 0.000 0.850 654 D CB 1.919 42.745 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.419 122.707 121.223 0.108 0.000 2.468 655 L HA 0.365 4.706 4.340 0.000 0.000 0.254 655 L C 0.667 177.617 176.870 0.134 0.000 1.171 655 L CA -0.072 54.873 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 0.473 120.739 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.784 173.613 176.600 -0.338 0.000 0.900 656 E CA -1.694 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 -1.050 176.014 177.300 -0.395 0.000 1.258 657 P CA -0.702 61.938 63.100 -0.767 0.000 0.824 657 P CB 0.913 32.374 31.700 -0.398 0.000 1.038 658 I N 0.928 121.279 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.408 4.170 0.000 0.000 0.292 658 I C 0.117 176.165 176.117 -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 39.534 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.211 120.865 115.700 -0.076 0.000 2.568 659 S HA 0.218 4.689 4.470 0.000 0.000 0.282 659 S C -0.013 174.563 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.673 58.200 -0.049 0.000 1.045 659 S CB 0.483 63.660 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.215 120.995 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.297 176.000 -0.021 0.000 1.026 660 Q CA -0.535 55.246 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 1.975 123.190 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.840 176.057 176.870 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 2.958 123.198 120.200 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 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.315 122.421 119.070 0.061 0.000 2.716 663 H HA 0.339 4.896 4.556 0.000 0.000 0.260 663 H C -1.079 174.327 175.328 0.130 0.000 1.280 663 H CA -0.191 55.902 56.048 0.075 0.000 1.506 663 H CB 0.096 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 3.496 122.552 119.070 -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 55.771 56.048 -0.215 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