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 3dga_1_B DATA FIRST_RESID 2 DATA SEQUENCE MEQVCDVFDI YAICACCKVE SKNEGKKNEV FNNYTFRGLG NKGVLPWKCN DATA SEQUENCE SLDMKYFCAV TTYVNESKYE KLKYKRCKYL NKETVDNXXX XXXSKKLQNV DATA SEQUENCE VVMGRTSWES IPKKFKPLSN RINVILSRTL KKEDFDEDVY IINKVEDLIV DATA SEQUENCE LLGKLNYYKC FIIGGSVVYQ EFLEKKLIKK IYFTRINSTY ECDVFFPEIN DATA SEQUENCE ENEYQIISVS DVYTSNNTTL DFIIYKKTNN 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.319 176.300 0.032 0.000 1.140 2 M CA 0.000 55.319 55.300 0.031 0.000 0.988 2 M CB 0.000 32.612 32.600 0.021 0.000 1.302 3 E N 3.355 123.580 120.200 0.042 0.000 2.334 3 E HA 0.267 4.618 4.350 0.002 0.000 0.280 3 E C -1.455 175.149 176.600 0.006 0.000 0.899 3 E CA -0.628 55.783 56.400 0.018 0.000 0.813 3 E CB 2.464 32.190 29.700 0.042 0.000 1.318 3 E HN 0.610 nan 8.360 nan 0.000 0.399 4 Q N 1.608 121.396 119.800 -0.020 0.000 2.327 4 Q HA 0.138 4.479 4.340 0.002 0.000 0.254 4 Q C 1.197 177.160 176.000 -0.062 0.000 0.952 4 Q CA -0.212 55.587 55.803 -0.007 0.000 0.884 4 Q CB 1.847 30.592 28.738 0.012 0.000 1.224 4 Q HN 0.399 nan 8.270 nan 0.000 0.422 5 V N 1.648 121.565 119.914 0.005 0.000 2.392 5 V HA -0.323 3.798 4.120 0.002 0.000 0.249 5 V C 2.283 178.436 176.094 0.098 0.000 1.059 5 V CA 2.148 64.481 62.300 0.055 0.000 1.051 5 V CB -0.939 31.002 31.823 0.197 0.000 0.658 5 V HN 1.071 nan 8.190 nan 0.000 0.455 6 C N 0.157 119.498 119.300 0.068 0.000 2.425 6 C HA -0.169 4.292 4.460 0.002 0.000 0.277 6 C C 2.441 177.388 174.990 -0.071 0.000 1.280 6 C CA 1.011 60.047 59.018 0.030 0.000 1.744 6 C CB -1.139 26.634 27.740 0.056 0.000 1.989 6 C HN 0.611 nan 8.230 nan 0.000 0.491 7 D N 0.878 121.230 120.400 -0.081 0.000 2.123 7 D HA -0.077 4.564 4.640 0.002 0.000 0.200 7 D C 2.172 178.361 176.300 -0.185 0.000 0.976 7 D CA 1.323 55.255 54.000 -0.112 0.000 0.831 7 D CB -0.012 40.745 40.800 -0.072 0.000 0.974 7 D HN 0.334 nan 8.370 nan 0.000 0.469 8 V N -0.096 119.638 119.914 -0.300 0.000 2.237 8 V HA -0.199 3.922 4.120 0.002 0.000 0.245 8 V C 1.813 177.612 176.094 -0.492 0.000 1.046 8 V CA 1.465 63.453 62.300 -0.521 0.000 1.007 8 V CB -0.623 30.590 31.823 -1.018 0.000 0.638 8 V HN 0.204 nan 8.190 nan 0.000 0.445 9 F N -0.033 119.825 119.950 -0.153 0.000 2.811 9 F HA 0.176 4.704 4.527 0.001 0.000 0.301 9 F C 0.693 176.472 175.800 -0.035 0.000 1.151 9 F CA 0.023 58.012 58.000 -0.018 0.000 1.412 9 F CB -0.998 38.015 39.000 0.022 0.000 1.113 9 F HN 0.230 nan 8.300 nan 0.000 0.579 10 D N 0.983 121.338 120.400 -0.074 0.000 2.812 10 D HA -0.208 4.433 4.640 0.002 0.000 0.237 10 D C -0.518 175.492 176.300 -0.484 0.000 1.162 10 D CA 0.439 54.243 54.000 -0.326 0.000 0.740 10 D CB -1.212 39.472 40.800 -0.192 0.000 1.000 10 D HN 0.241 nan 8.370 nan 0.000 0.416 11 I N 1.359 121.676 120.570 -0.421 0.000 2.297 11 I HA 0.264 4.435 4.170 0.002 0.000 0.291 11 I C 0.056 175.961 176.117 -0.353 0.000 1.033 11 I CA -0.590 60.527 61.300 -0.305 0.000 1.253 11 I CB 0.372 38.310 38.000 -0.103 0.000 1.396 11 I HN 0.025 nan 8.210 nan 0.000 0.476 12 Y N 4.454 124.782 120.300 0.045 0.000 2.509 12 Y HA 0.719 5.270 4.550 0.001 0.000 0.341 12 Y C 0.285 176.378 175.900 0.321 0.000 1.038 12 Y CA -1.074 57.176 58.100 0.250 0.000 1.089 12 Y CB 1.784 40.501 38.460 0.427 0.000 1.241 12 Y HN 0.523 nan 8.280 nan 0.000 0.468 13 A N 3.329 126.472 122.820 0.537 0.000 2.318 13 A HA 0.723 5.044 4.320 0.002 0.000 0.317 13 A C -1.207 176.699 177.584 0.536 0.000 1.159 13 A CA -0.663 51.664 52.037 0.483 0.000 0.799 13 A CB 0.519 19.771 19.000 0.420 0.000 1.194 13 A HN 0.803 nan 8.150 nan 0.000 0.479 14 I N 3.033 123.909 120.570 0.510 0.000 2.474 14 I HA 0.693 4.864 4.170 0.002 0.000 0.294 14 I C -0.347 175.997 176.117 0.378 0.000 1.005 14 I CA -0.437 61.115 61.300 0.420 0.000 1.113 14 I CB 1.447 39.591 38.000 0.240 0.000 1.289 14 I HN 1.030 nan 8.210 nan 0.000 0.436 15 C N 4.482 123.886 119.300 0.172 0.000 3.314 15 C HA 0.975 5.436 4.460 0.002 0.000 0.344 15 C C -0.934 173.943 174.990 -0.189 0.000 1.461 15 C CA -0.496 58.518 59.018 -0.006 0.000 1.249 15 C CB 1.004 28.545 27.740 -0.332 0.000 1.632 15 C HN 0.998 nan 8.230 nan 0.000 0.452 16 A N 0.047 122.756 122.820 -0.185 0.000 2.381 16 A HA 0.851 5.172 4.320 0.002 0.000 0.299 16 A C -0.842 176.667 177.584 -0.125 0.000 1.049 16 A CA -0.291 51.633 52.037 -0.189 0.000 0.715 16 A CB 0.862 19.905 19.000 0.073 0.000 1.222 16 A HN 1.430 nan 8.150 nan 0.000 0.428 17 C N 1.359 120.490 119.300 -0.283 0.000 2.712 17 C HA 0.828 5.289 4.460 0.002 0.000 0.308 17 C C 0.599 175.712 174.990 0.204 0.000 1.201 17 C CA -0.779 58.274 59.018 0.058 0.000 1.554 17 C CB 0.500 28.285 27.740 0.075 0.000 2.117 17 C HN 1.171 nan 8.230 nan 0.000 0.480 18 C N 0.874 120.400 119.300 0.377 0.000 2.857 18 C HA 0.772 5.233 4.460 0.002 0.000 0.397 18 C C -0.548 174.667 174.990 0.375 0.000 1.558 18 C CA -1.009 58.253 59.018 0.406 0.000 1.694 18 C CB 0.400 28.446 27.740 0.509 0.000 2.120 18 C HN 0.874 nan 8.230 nan 0.000 0.475 19 K N 0.569 121.139 120.400 0.283 0.000 2.110 19 K HA 0.677 4.998 4.320 0.002 0.000 0.263 19 K C -0.994 175.711 176.600 0.174 0.000 0.975 19 K CA -0.343 56.005 56.287 0.101 0.000 0.895 19 K CB 1.605 34.094 32.500 -0.018 0.000 1.060 19 K HN 0.534 nan 8.250 nan 0.000 0.448 20 V N 2.133 122.115 119.914 0.114 0.000 2.532 20 V HA 0.139 4.260 4.120 0.002 0.000 0.295 20 V C -0.009 176.133 176.094 0.080 0.000 1.041 20 V CA -0.915 61.478 62.300 0.155 0.000 0.926 20 V CB 1.383 33.309 31.823 0.172 0.000 0.992 20 V HN 0.817 nan 8.190 nan 0.000 0.457 21 E N 2.287 122.545 120.200 0.096 0.000 2.313 21 E HA 0.528 4.879 4.350 0.002 0.000 0.276 21 E C -0.447 176.176 176.600 0.039 0.000 1.031 21 E CA -0.478 55.953 56.400 0.052 0.000 0.857 21 E CB 1.281 31.013 29.700 0.053 0.000 1.040 21 E HN 0.653 nan 8.360 nan 0.000 0.408 22 S N 2.918 118.625 115.700 0.011 0.000 2.659 22 S HA 0.242 4.713 4.470 0.002 0.000 0.312 22 S C 0.407 175.007 174.600 0.000 0.000 1.114 22 S CA -1.118 57.081 58.200 -0.000 0.000 1.063 22 S CB 1.581 64.766 63.200 -0.024 0.000 0.996 22 S HN 0.433 nan 8.310 nan 0.000 0.478 23 K N 2.019 122.424 120.400 0.007 0.000 2.585 23 K HA 0.037 4.358 4.320 0.002 0.000 0.194 23 K C -0.139 176.460 176.600 -0.002 0.000 1.037 23 K CA 0.231 56.522 56.287 0.006 0.000 0.964 23 K CB -0.610 31.896 32.500 0.012 0.000 0.787 23 K HN 0.623 nan 8.250 nan 0.000 0.488 24 N N 2.598 121.293 118.700 -0.008 0.000 2.438 24 N HA -0.062 4.679 4.740 0.002 0.000 0.267 24 N C 0.341 175.841 175.510 -0.015 0.000 1.222 24 N CA 0.307 53.349 53.050 -0.014 0.000 0.930 24 N CB 0.551 39.025 38.487 -0.022 0.000 1.083 24 N HN 0.239 nan 8.380 nan 0.000 0.476 25 E N 0.971 121.163 120.200 -0.012 0.000 2.425 25 E HA 0.098 4.449 4.350 0.002 0.000 0.258 25 E C 0.429 177.019 176.600 -0.017 0.000 1.151 25 E CA -0.209 56.184 56.400 -0.012 0.000 0.958 25 E CB 0.351 30.046 29.700 -0.009 0.000 0.968 25 E HN 0.691 nan 8.360 nan 0.000 0.451 26 G N 3.641 112.431 108.800 -0.016 0.000 2.247 26 G HA2 -0.254 3.707 3.960 0.002 0.000 0.265 26 G HA3 -0.254 3.707 3.960 0.002 0.000 0.265 26 G C -0.438 174.445 174.900 -0.028 0.000 0.861 26 G CA 0.267 45.356 45.100 -0.019 0.000 1.289 26 G HN 0.283 nan 8.290 nan 0.000 0.403 27 K N 1.643 122.023 120.400 -0.033 0.000 2.245 27 K HA 0.067 4.388 4.320 0.002 0.000 0.281 27 K C 0.867 177.435 176.600 -0.053 0.000 1.079 27 K CA -0.225 56.031 56.287 -0.051 0.000 1.000 27 K CB 0.846 33.312 32.500 -0.057 0.000 1.038 27 K HN 0.415 nan 8.250 nan 0.000 0.430 28 K N 3.796 124.163 120.400 -0.055 0.000 2.245 28 K HA -0.063 4.258 4.320 0.002 0.000 0.281 28 K C -0.542 176.020 176.600 -0.064 0.000 1.079 28 K CA 0.305 56.563 56.287 -0.048 0.000 1.000 28 K CB -0.816 31.659 32.500 -0.042 0.000 1.038 28 K HN 0.626 nan 8.250 nan 0.000 0.430 29 N N 3.399 122.068 118.700 -0.051 0.000 2.684 29 N HA -0.249 4.492 4.740 0.002 0.000 0.284 29 N C -0.392 175.043 175.510 -0.125 0.000 1.067 29 N CA 0.609 53.627 53.050 -0.054 0.000 0.791 29 N CB -0.273 38.195 38.487 -0.031 0.000 0.934 29 N HN 0.684 nan 8.380 nan 0.000 0.566 30 E N 0.576 120.660 120.200 -0.193 0.000 2.565 30 E HA -0.051 4.300 4.350 0.002 0.000 0.268 30 E C -0.404 175.848 176.600 -0.580 0.000 1.000 30 E CA 0.121 56.289 56.400 -0.386 0.000 0.964 30 E CB 0.635 30.041 29.700 -0.490 0.000 0.955 30 E HN 0.134 nan 8.360 nan 0.000 0.459 31 V N 4.829 124.419 119.914 -0.540 0.000 2.532 31 V HA 0.376 4.497 4.120 0.002 0.000 0.295 31 V C -0.420 175.321 176.094 -0.587 0.000 1.041 31 V CA -0.460 61.586 62.300 -0.422 0.000 0.926 31 V CB 0.858 32.573 31.823 -0.181 0.000 0.992 31 V HN 0.485 nan 8.190 nan 0.000 0.457 32 F N 3.160 123.102 119.950 -0.013 0.000 2.523 32 F HA 0.739 5.265 4.527 -0.002 0.000 0.329 32 F C 0.308 176.117 175.800 0.015 0.000 1.061 32 F CA -0.576 57.412 58.000 -0.020 0.000 0.967 32 F CB 1.963 40.945 39.000 -0.029 0.000 1.218 32 F HN 0.748 nan 8.300 nan 0.000 0.480 33 N N -1.442 117.402 118.700 0.241 0.000 3.308 33 N HA 0.245 4.986 4.740 0.002 0.000 0.276 33 N C -0.511 175.128 175.510 0.215 0.000 1.533 33 N CA -0.805 52.358 53.050 0.188 0.000 0.878 33 N CB 0.316 38.896 38.487 0.154 0.000 1.566 33 N HN 0.203 nan 8.380 nan 0.000 0.546 34 N N -1.152 117.673 118.700 0.208 0.000 2.309 34 N HA -0.121 4.620 4.740 0.002 0.000 0.182 34 N C 0.548 176.236 175.510 0.297 0.000 1.018 34 N CA 0.842 54.031 53.050 0.231 0.000 0.876 34 N CB -0.420 38.173 38.487 0.176 0.000 0.972 34 N HN 0.500 nan 8.380 nan 0.000 0.434 35 Y N 2.080 122.454 120.300 0.123 0.000 2.509 35 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 35 Y C 1.957 177.925 175.900 0.115 0.000 1.133 35 Y CA 0.699 58.878 58.100 0.132 0.000 1.283 35 Y CB -0.509 38.008 38.460 0.095 0.000 1.001 35 Y HN -0.028 nan 8.280 nan 0.000 0.555 36 T N 0.414 114.991 114.554 0.039 0.000 2.822 36 T HA -0.201 4.150 4.350 0.002 0.000 0.270 36 T C 0.013 174.484 174.700 -0.382 0.000 1.064 36 T CA 1.112 63.091 62.100 -0.202 0.000 1.131 36 T CB -0.569 68.160 68.868 -0.232 0.000 0.858 36 T HN 0.056 nan 8.240 nan 0.000 0.483 37 F N 1.873 121.875 119.950 0.087 0.000 2.313 37 F HA 0.405 4.933 4.527 0.002 0.000 0.369 37 F C 1.089 177.030 175.800 0.235 0.000 1.109 37 F CA -1.090 57.016 58.000 0.176 0.000 1.132 37 F CB 0.678 39.832 39.000 0.256 0.000 1.291 37 F HN -0.012 nan 8.300 nan 0.000 0.496 38 R N 0.558 121.226 120.500 0.279 0.000 2.518 38 R HA 0.332 4.673 4.340 0.002 0.000 0.419 38 R C 0.091 176.655 176.300 0.440 0.000 0.902 38 R CA -0.454 55.832 56.100 0.310 0.000 1.146 38 R CB 0.080 30.338 30.300 -0.069 0.000 1.652 38 R HN 0.605 nan 8.270 nan 0.000 0.555 39 G N 1.085 110.122 108.800 0.395 0.000 2.338 39 G HA2 0.431 4.392 3.960 0.002 0.000 0.295 39 G HA3 0.431 4.392 3.960 0.002 0.000 0.295 39 G C 0.241 175.290 174.900 0.248 0.000 1.132 39 G CA -0.588 44.714 45.100 0.337 0.000 0.922 39 G HN 0.120 nan 8.290 nan 0.000 0.427 40 L N 2.224 123.478 121.223 0.051 0.000 2.435 40 L HA 0.430 4.771 4.340 0.002 0.000 0.195 40 L C 1.384 178.134 176.870 -0.199 0.000 1.072 40 L CA 0.585 55.437 54.840 0.021 0.000 0.833 40 L CB 0.337 42.469 42.059 0.121 0.000 1.081 40 L HN 0.632 nan 8.230 nan 0.000 0.485 41 G N -0.704 107.938 108.800 -0.263 0.000 2.692 41 G HA2 0.423 4.384 3.960 0.002 0.000 0.291 41 G HA3 0.423 4.384 3.960 0.002 0.000 0.291 41 G C -2.062 172.670 174.900 -0.281 0.000 1.423 41 G CA -0.347 44.569 45.100 -0.306 0.000 0.843 41 G HN 0.003 nan 8.290 nan 0.000 0.486 42 N N -0.306 118.250 118.700 -0.240 0.000 2.519 42 N HA 0.345 5.086 4.740 0.002 0.000 0.291 42 N C -0.223 175.212 175.510 -0.126 0.000 1.107 42 N CA -0.641 52.309 53.050 -0.166 0.000 0.904 42 N CB 1.024 39.434 38.487 -0.127 0.000 1.500 42 N HN 0.620 nan 8.380 nan 0.000 0.510 43 K N 2.943 123.288 120.400 -0.091 0.000 3.244 43 K HA -0.197 4.124 4.320 0.002 0.000 0.270 43 K C 0.632 177.189 176.600 -0.072 0.000 1.016 43 K CA 0.800 57.049 56.287 -0.064 0.000 0.754 43 K CB -1.740 30.732 32.500 -0.048 0.000 1.326 43 K HN 1.100 nan 8.250 nan 0.000 0.465 44 G N -1.727 107.025 108.800 -0.080 0.000 2.212 44 G HA2 -0.377 3.584 3.960 0.002 0.000 0.266 44 G HA3 -0.377 3.584 3.960 0.002 0.000 0.266 44 G C 0.301 175.137 174.900 -0.107 0.000 0.978 44 G CA 0.639 45.693 45.100 -0.076 0.000 0.632 44 G HN 0.887 nan 8.290 nan 0.000 0.537 45 V N -2.899 116.929 119.914 -0.144 0.000 3.119 45 V HA 0.838 4.959 4.120 0.002 0.000 0.309 45 V C 0.889 176.801 176.094 -0.304 0.000 1.304 45 V CA -1.628 60.555 62.300 -0.196 0.000 1.057 45 V CB 1.366 33.087 31.823 -0.170 0.000 1.150 45 V HN 0.276 nan 8.190 nan 0.000 0.474 46 L N 1.214 122.183 121.223 -0.424 0.000 2.380 46 L HA 0.319 4.660 4.340 0.002 0.000 0.273 46 L C -1.565 174.845 176.870 -0.767 0.000 1.138 46 L CA -1.244 53.140 54.840 -0.760 0.000 0.832 46 L CB 1.363 42.815 42.059 -1.013 0.000 1.124 46 L HN 0.510 nan 8.230 nan 0.000 0.454 47 P HA -0.165 nan 4.420 nan 0.000 0.213 47 P C -0.420 176.575 177.300 -0.509 0.000 1.170 47 P CA 1.044 63.849 63.100 -0.490 0.000 0.902 47 P CB -0.009 31.514 31.700 -0.295 0.000 0.789 48 W N -0.385 120.474 121.300 -0.735 0.000 2.161 48 W HA 0.333 4.994 4.660 0.002 0.000 0.344 48 W C 1.308 177.659 176.519 -0.280 0.000 1.262 48 W CA -0.745 56.118 57.345 -0.804 0.000 1.270 48 W CB -0.049 28.886 29.460 -0.875 0.000 1.126 48 W HN -0.256 nan 8.180 nan 0.000 0.598 49 K N 1.002 121.427 120.400 0.041 0.000 1.984 49 K HA -0.022 4.299 4.320 0.002 0.000 0.209 49 K C 0.700 177.304 176.600 0.007 0.000 1.046 49 K CA 1.616 57.898 56.287 -0.010 0.000 0.934 49 K CB -0.559 31.977 32.500 0.059 0.000 0.717 49 K HN 0.694 nan 8.250 nan 0.000 0.438 50 C N -1.346 118.062 119.300 0.180 0.000 3.314 50 C HA 0.574 5.035 4.460 0.002 0.000 0.344 50 C C -1.790 173.361 174.990 0.269 0.000 1.461 50 C CA -1.013 58.121 59.018 0.194 0.000 1.249 50 C CB 1.661 29.443 27.740 0.069 0.000 1.632 50 C HN 0.448 nan 8.230 nan 0.000 0.452 51 N N 0.333 119.128 118.700 0.158 0.000 3.151 51 N HA 0.136 4.877 4.740 0.002 0.000 0.219 51 N C 0.715 176.241 175.510 0.027 0.000 1.434 51 N CA 0.672 53.753 53.050 0.051 0.000 0.767 51 N CB 1.703 40.151 38.487 -0.065 0.000 1.564 51 N HN 1.039 nan 8.380 nan 0.000 0.612 52 S N 1.522 117.229 115.700 0.011 0.000 2.407 52 S HA -0.203 4.268 4.470 0.002 0.000 0.235 52 S C 1.795 176.391 174.600 -0.006 0.000 1.036 52 S CA 0.828 59.025 58.200 -0.005 0.000 1.013 52 S CB -0.014 63.181 63.200 -0.009 0.000 0.820 52 S HN 0.460 nan 8.310 nan 0.000 0.476 53 L N 2.397 123.616 121.223 -0.007 0.000 2.023 53 L HA 0.072 4.413 4.340 0.002 0.000 0.205 53 L C 2.181 179.091 176.870 0.066 0.000 1.073 53 L CA 2.318 57.152 54.840 -0.010 0.000 0.745 53 L CB -0.989 41.047 42.059 -0.038 0.000 0.900 53 L HN 0.329 nan 8.230 nan 0.000 0.435 54 D N -1.279 119.182 120.400 0.102 0.000 2.178 54 D HA -0.272 4.369 4.640 0.002 0.000 0.201 54 D C 2.113 178.523 176.300 0.182 0.000 0.980 54 D CA 1.231 55.354 54.000 0.204 0.000 0.842 54 D CB 0.017 40.864 40.800 0.079 0.000 0.948 54 D HN 0.268 nan 8.370 nan 0.000 0.472 55 M N 0.293 119.951 119.600 0.097 0.000 2.175 55 M HA -0.018 4.463 4.480 0.002 0.000 0.264 55 M C 1.911 178.260 176.300 0.082 0.000 1.063 55 M CA 1.511 56.853 55.300 0.071 0.000 1.119 55 M CB -0.236 32.364 32.600 0.001 0.000 1.377 55 M HN -0.100 nan 8.290 nan 0.000 0.415 56 K N -1.560 118.862 120.400 0.036 0.000 2.057 56 K HA -0.212 4.109 4.320 0.002 0.000 0.206 56 K C 2.127 178.715 176.600 -0.021 0.000 1.050 56 K CA 1.514 57.795 56.287 -0.010 0.000 0.935 56 K CB -0.455 32.020 32.500 -0.042 0.000 0.715 56 K HN 0.390 nan 8.250 nan 0.000 0.439 57 Y N 0.607 120.795 120.300 -0.185 0.000 2.097 57 Y HA -0.302 4.250 4.550 0.002 0.000 0.282 57 Y C 1.951 177.729 175.900 -0.203 0.000 1.152 57 Y CA 1.978 59.882 58.100 -0.327 0.000 1.136 57 Y CB -0.636 37.458 38.460 -0.611 0.000 0.975 57 Y HN 0.128 nan 8.280 nan 0.000 0.498 58 F N 0.069 119.952 119.950 -0.112 0.000 2.043 58 F HA -0.352 4.176 4.527 0.001 0.000 0.297 58 F C 2.829 178.474 175.800 -0.258 0.000 1.121 58 F CA 2.008 59.895 58.000 -0.189 0.000 1.199 58 F CB -1.384 37.579 39.000 -0.061 0.000 0.968 58 F HN 0.316 nan 8.300 nan 0.000 0.478 59 C N 0.619 119.866 119.300 -0.089 0.000 2.398 59 C HA -0.183 4.278 4.460 0.002 0.000 0.276 59 C C 3.065 177.894 174.990 -0.268 0.000 1.222 59 C CA 1.737 60.653 59.018 -0.169 0.000 1.746 59 C CB -1.866 25.843 27.740 -0.052 0.000 2.039 59 C HN 0.650 nan 8.230 nan 0.000 0.470 60 A N -0.085 122.568 122.820 -0.279 0.000 1.858 60 A HA -0.080 4.241 4.320 0.002 0.000 0.216 60 A C 2.368 179.733 177.584 -0.365 0.000 1.190 60 A CA 2.523 54.389 52.037 -0.285 0.000 0.617 60 A CB -1.030 17.785 19.000 -0.309 0.000 0.827 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 V N 0.649 120.188 119.914 -0.625 0.000 2.343 61 V HA -0.217 3.904 4.120 0.002 0.000 0.247 61 V C 2.791 178.466 176.094 -0.699 0.000 1.051 61 V CA 2.358 64.216 62.300 -0.737 0.000 1.036 61 V CB -1.490 29.661 31.823 -1.120 0.000 0.654 61 V HN 0.825 nan 8.190 nan 0.000 0.451 62 T N -2.373 111.670 114.554 -0.852 0.000 3.160 62 T HA -0.059 4.292 4.350 0.002 0.000 0.257 62 T C 1.373 175.978 174.700 -0.157 0.000 1.147 62 T CA 1.214 62.918 62.100 -0.659 0.000 1.064 62 T CB -0.241 68.056 68.868 -0.952 0.000 0.949 62 T HN 0.642 nan 8.240 nan 0.000 0.526 63 T N -2.779 111.699 114.554 -0.128 0.000 2.975 63 T HA 0.251 4.602 4.350 0.002 0.000 0.261 63 T C 0.169 174.871 174.700 0.002 0.000 0.984 63 T CA -0.699 61.380 62.100 -0.035 0.000 0.911 63 T CB -0.551 68.281 68.868 -0.060 0.000 1.127 63 T HN 0.351 nan 8.240 nan 0.000 0.514 64 Y N 2.422 122.668 120.300 -0.089 0.000 2.526 64 Y HA 0.510 5.061 4.550 0.002 0.000 0.330 64 Y C -0.752 175.097 175.900 -0.086 0.000 1.156 64 Y CA -0.508 57.535 58.100 -0.094 0.000 1.419 64 Y CB 0.548 38.944 38.460 -0.108 0.000 1.250 64 Y HN 0.058 nan 8.280 nan 0.000 0.540 65 V N 6.406 125.655 119.914 -1.108 0.000 2.888 65 V HA 0.250 4.371 4.120 0.002 0.000 0.309 65 V C -0.919 174.284 176.094 -1.485 0.000 1.114 65 V CA -1.291 60.230 62.300 -1.298 0.000 0.940 65 V CB 2.154 33.560 31.823 -0.696 0.000 1.021 65 V HN 0.784 nan 8.190 nan 0.000 0.426 66 N N 2.349 120.063 118.700 -1.642 0.000 2.976 66 N HA 0.246 4.987 4.740 0.002 0.000 0.255 66 N C 0.954 176.200 175.510 -0.439 0.000 1.312 66 N CA -0.190 52.404 53.050 -0.762 0.000 0.897 66 N CB 1.093 39.386 38.487 -0.324 0.000 1.184 66 N HN 0.744 nan 8.380 nan 0.000 0.497 67 E N -0.143 119.850 120.200 -0.345 0.000 2.208 67 E HA -0.238 4.113 4.350 0.002 0.000 0.202 67 E C 1.463 178.069 176.600 0.009 0.000 1.014 67 E CA 1.643 57.962 56.400 -0.135 0.000 0.819 67 E CB 0.169 29.795 29.700 -0.123 0.000 0.735 67 E HN 0.623 nan 8.360 nan 0.000 0.469 68 S N 0.532 116.224 115.700 -0.014 0.000 2.453 68 S HA -0.044 4.427 4.470 0.002 0.000 0.231 68 S C 1.591 176.232 174.600 0.069 0.000 1.005 68 S CA 0.600 58.817 58.200 0.028 0.000 0.949 68 S CB 0.124 63.331 63.200 0.012 0.000 0.774 68 S HN 0.042 nan 8.310 nan 0.000 0.510 69 K N 0.103 120.571 120.400 0.113 0.000 2.404 69 K HA 0.198 4.519 4.320 0.002 0.000 0.194 69 K C 1.073 177.820 176.600 0.244 0.000 1.023 69 K CA 0.066 56.459 56.287 0.178 0.000 1.094 69 K CB -0.367 32.290 32.500 0.262 0.000 0.841 69 K HN 0.554 nan 8.250 nan 0.000 0.523 70 Y N 2.757 123.114 120.300 0.095 0.000 2.220 70 Y HA -0.094 4.457 4.550 0.001 0.000 0.291 70 Y C 1.843 177.762 175.900 0.031 0.000 1.129 70 Y CA 1.306 59.452 58.100 0.077 0.000 1.161 70 Y CB 0.231 38.718 38.460 0.046 0.000 0.997 70 Y HN -0.020 nan 8.280 nan 0.000 0.522 71 E N 0.664 120.780 120.200 -0.141 0.000 2.114 71 E HA -0.226 4.125 4.350 0.002 0.000 0.199 71 E C 1.969 178.464 176.600 -0.176 0.000 1.008 71 E CA 1.474 57.737 56.400 -0.228 0.000 0.810 71 E CB -0.209 29.435 29.700 -0.094 0.000 0.739 71 E HN 0.454 nan 8.360 nan 0.000 0.456 72 K N 0.560 120.905 120.400 -0.091 0.000 2.097 72 K HA -0.076 4.245 4.320 0.002 0.000 0.206 72 K C 2.464 179.042 176.600 -0.037 0.000 1.049 72 K CA 0.651 56.913 56.287 -0.042 0.000 0.933 72 K CB -0.548 31.941 32.500 -0.018 0.000 0.717 72 K HN 0.219 nan 8.250 nan 0.000 0.442 73 L N 0.856 122.014 121.223 -0.108 0.000 2.027 73 L HA -0.153 4.188 4.340 0.002 0.000 0.206 73 L C 2.738 179.481 176.870 -0.212 0.000 1.074 73 L CA 1.298 56.055 54.840 -0.140 0.000 0.745 73 L CB -0.434 41.576 42.059 -0.082 0.000 0.898 73 L HN 0.157 nan 8.230 nan 0.000 0.433 74 K N -0.370 119.778 120.400 -0.420 0.000 2.032 74 K HA -0.283 4.038 4.320 0.002 0.000 0.209 74 K C 2.294 178.796 176.600 -0.163 0.000 1.048 74 K CA 1.686 57.764 56.287 -0.348 0.000 0.927 74 K CB -0.458 31.701 32.500 -0.570 0.000 0.712 74 K HN 0.122 nan 8.250 nan 0.000 0.441 75 Y N 1.673 121.841 120.300 -0.220 0.000 2.114 75 Y HA -0.324 4.227 4.550 0.001 0.000 0.282 75 Y C 2.227 178.064 175.900 -0.105 0.000 1.165 75 Y CA 2.445 60.465 58.100 -0.134 0.000 1.148 75 Y CB -0.210 38.179 38.460 -0.118 0.000 0.972 75 Y HN 0.083 nan 8.280 nan 0.000 0.504 76 K N -0.007 120.366 120.400 -0.046 0.000 2.026 76 K HA -0.217 4.104 4.320 0.002 0.000 0.208 76 K C 2.237 178.725 176.600 -0.187 0.000 1.048 76 K CA 1.790 58.011 56.287 -0.110 0.000 0.929 76 K CB -0.154 32.302 32.500 -0.074 0.000 0.713 76 K HN 0.327 nan 8.250 nan 0.000 0.439 77 R N -0.124 120.259 120.500 -0.195 0.000 2.066 77 R HA -0.074 4.267 4.340 0.002 0.000 0.232 77 R C 2.615 178.878 176.300 -0.062 0.000 1.131 77 R CA 1.513 57.497 56.100 -0.193 0.000 0.955 77 R CB -0.545 29.674 30.300 -0.135 0.000 0.851 77 R HN 0.285 nan 8.270 nan 0.000 0.432 78 C N 0.924 120.168 119.300 -0.094 0.000 2.413 78 C HA -0.115 4.346 4.460 0.002 0.000 0.277 78 C C 2.565 177.485 174.990 -0.115 0.000 1.228 78 C CA 0.720 59.691 59.018 -0.079 0.000 1.731 78 C CB -0.643 27.028 27.740 -0.115 0.000 2.042 78 C HN 0.486 nan 8.230 nan 0.000 0.468 79 K N -0.442 119.821 120.400 -0.228 0.000 2.113 79 K HA -0.254 4.067 4.320 0.002 0.000 0.208 79 K C 1.999 178.540 176.600 -0.099 0.000 1.047 79 K CA 1.911 58.066 56.287 -0.221 0.000 0.928 79 K CB -0.455 31.837 32.500 -0.347 0.000 0.716 79 K HN 0.644 nan 8.250 nan 0.000 0.446 80 Y N 0.812 121.006 120.300 -0.177 0.000 2.242 80 Y HA -0.090 4.461 4.550 0.002 0.000 0.291 80 Y C 1.302 177.165 175.900 -0.063 0.000 1.137 80 Y CA 1.403 59.424 58.100 -0.133 0.000 1.181 80 Y CB 0.123 38.456 38.460 -0.211 0.000 0.989 80 Y HN 0.010 nan 8.280 nan 0.000 0.527 81 L N 0.792 121.986 121.223 -0.049 0.000 2.612 81 L HA 0.012 4.353 4.340 0.002 0.000 0.230 81 L C -0.070 176.747 176.870 -0.089 0.000 1.140 81 L CA 0.249 55.050 54.840 -0.065 0.000 0.896 81 L CB -0.576 41.542 42.059 0.099 0.000 1.065 81 L HN 0.250 nan 8.230 nan 0.000 0.447 82 N N 2.260 120.894 118.700 -0.111 0.000 2.681 82 N HA -0.175 4.566 4.740 0.002 0.000 0.259 82 N C -0.534 174.940 175.510 -0.060 0.000 1.066 82 N CA 1.051 54.046 53.050 -0.092 0.000 0.717 82 N CB -1.016 37.412 38.487 -0.098 0.000 0.885 82 N HN 0.626 nan 8.380 nan 0.000 0.547 83 K N -1.755 118.611 120.400 -0.057 0.000 2.568 83 K HA 0.438 4.759 4.320 0.002 0.000 0.273 83 K C 0.047 176.618 176.600 -0.049 0.000 0.951 83 K CA -0.973 55.292 56.287 -0.037 0.000 0.854 83 K CB 1.471 33.964 32.500 -0.012 0.000 1.424 83 K HN -0.324 nan 8.250 nan 0.000 0.427 84 E N 0.473 120.653 120.200 -0.033 0.000 2.318 84 E HA 0.016 4.367 4.350 0.002 0.000 0.193 84 E C 0.038 176.627 176.600 -0.018 0.000 0.998 84 E CA 0.754 57.134 56.400 -0.033 0.000 0.859 84 E CB 0.615 30.308 29.700 -0.013 0.000 0.812 84 E HN 0.644 nan 8.360 nan 0.000 0.492 85 T N -0.871 113.680 114.554 -0.004 0.000 2.901 85 T HA 0.288 4.639 4.350 0.002 0.000 0.293 85 T C 0.418 175.133 174.700 0.026 0.000 1.084 85 T CA -0.499 61.608 62.100 0.013 0.000 1.008 85 T CB 2.104 70.986 68.868 0.022 0.000 1.170 85 T HN -0.188 nan 8.240 nan 0.000 0.509 86 V N 1.974 121.916 119.914 0.046 0.000 3.306 86 V HA 0.143 4.263 4.120 0.002 0.000 0.264 86 V C 0.934 177.071 176.094 0.071 0.000 1.149 86 V CA 2.302 64.646 62.300 0.072 0.000 1.143 86 V CB -0.777 31.110 31.823 0.106 0.000 0.767 86 V HN 0.917 nan 8.190 nan 0.000 0.476 87 D N 0.492 120.926 120.400 0.057 0.000 2.931 87 D HA 0.114 4.755 4.640 0.002 0.000 0.241 87 D C 0.936 177.259 176.300 0.039 0.000 1.494 87 D CA 0.353 54.384 54.000 0.052 0.000 1.260 87 D CB -0.655 40.176 40.800 0.052 0.000 0.953 87 D HN 0.538 nan 8.370 nan 0.000 0.240 96 K N 0.311 120.720 120.400 0.014 0.000 1.966 96 K HA 0.562 4.883 4.320 0.002 0.000 0.252 96 K C -0.909 175.676 176.600 -0.025 0.000 1.033 96 K CA -1.076 55.212 56.287 0.002 0.000 1.000 96 K CB 0.326 32.833 32.500 0.012 0.000 1.778 96 K HN 0.383 nan 8.250 nan 0.000 0.750 97 K N 1.639 122.021 120.400 -0.029 0.000 2.383 97 K HA 0.083 4.404 4.320 0.002 0.000 0.286 97 K C -0.507 176.041 176.600 -0.087 0.000 1.051 97 K CA -0.267 55.986 56.287 -0.057 0.000 0.974 97 K CB 0.243 32.716 32.500 -0.045 0.000 0.968 97 K HN 0.230 nan 8.250 nan 0.000 0.475 98 L N 4.220 125.354 121.223 -0.148 0.000 2.513 98 L HA -0.059 4.282 4.340 0.002 0.000 0.272 98 L C -0.282 176.500 176.870 -0.147 0.000 1.187 98 L CA 1.184 55.893 54.840 -0.218 0.000 0.895 98 L CB 0.195 42.039 42.059 -0.359 0.000 1.147 98 L HN 0.563 nan 8.230 nan 0.000 0.483 99 Q N 3.505 123.263 119.800 -0.069 0.000 2.433 99 Q HA 0.468 4.809 4.340 0.002 0.000 0.279 99 Q C -0.850 175.201 176.000 0.086 0.000 1.105 99 Q CA -1.105 54.697 55.803 -0.002 0.000 0.815 99 Q CB 1.837 30.588 28.738 0.022 0.000 1.403 99 Q HN 0.624 nan 8.270 nan 0.000 0.435 100 N N -0.064 118.709 118.700 0.122 0.000 2.463 100 N HA 0.349 5.090 4.740 0.002 0.000 0.270 100 N C -0.866 174.720 175.510 0.127 0.000 1.205 100 N CA -0.120 53.040 53.050 0.184 0.000 0.974 100 N CB 1.129 39.775 38.487 0.264 0.000 1.197 100 N HN 0.180 nan 8.380 nan 0.000 0.504 101 V N 0.786 120.736 119.914 0.061 0.000 2.547 101 V HA 0.436 4.557 4.120 0.002 0.000 0.299 101 V C -0.016 176.101 176.094 0.038 0.000 1.040 101 V CA -0.782 61.495 62.300 -0.038 0.000 0.913 101 V CB 1.769 33.417 31.823 -0.291 0.000 0.992 101 V HN 0.478 nan 8.190 nan 0.000 0.449 102 V N 2.675 122.625 119.914 0.061 0.000 2.531 102 V HA 0.808 4.929 4.120 0.002 0.000 0.301 102 V C -0.735 175.404 176.094 0.075 0.000 1.034 102 V CA -0.603 61.769 62.300 0.120 0.000 0.865 102 V CB 1.560 33.486 31.823 0.171 0.000 0.995 102 V HN 0.485 nan 8.190 nan 0.000 0.424 103 V N 6.857 126.799 119.914 0.047 0.000 2.495 103 V HA 0.771 4.892 4.120 0.002 0.000 0.298 103 V C 0.107 176.223 176.094 0.036 0.000 1.031 103 V CA -0.339 61.969 62.300 0.012 0.000 0.871 103 V CB 1.474 33.257 31.823 -0.067 0.000 0.988 103 V HN 1.160 nan 8.190 nan 0.000 0.432 104 M N 2.876 122.511 119.600 0.058 0.000 2.683 104 M HA 0.875 5.356 4.480 0.002 0.000 0.274 104 M C -0.097 176.233 176.300 0.049 0.000 1.272 104 M CA -0.602 54.731 55.300 0.055 0.000 0.833 104 M CB 2.150 34.826 32.600 0.126 0.000 1.708 104 M HN 0.612 nan 8.290 nan 0.000 0.463 105 G N 0.436 109.253 108.800 0.028 0.000 2.476 105 G HA2 0.373 4.334 3.960 0.002 0.000 0.286 105 G HA3 0.373 4.334 3.960 0.002 0.000 0.286 105 G C 0.230 175.174 174.900 0.074 0.000 1.177 105 G CA -0.609 44.509 45.100 0.030 0.000 0.870 105 G HN 1.011 nan 8.290 nan 0.000 0.528 106 R N -0.151 120.382 120.500 0.056 0.000 2.096 106 R HA -0.135 4.206 4.340 0.002 0.000 0.240 106 R C 2.489 178.881 176.300 0.155 0.000 1.139 106 R CA 2.257 58.417 56.100 0.099 0.000 0.952 106 R CB -0.646 29.688 30.300 0.057 0.000 0.854 106 R HN 0.571 nan 8.270 nan 0.000 0.436 107 T N 0.109 114.715 114.554 0.086 0.000 2.684 107 T HA -0.129 4.222 4.350 0.002 0.000 0.267 107 T C 1.943 176.677 174.700 0.058 0.000 1.036 107 T CA 1.840 63.977 62.100 0.062 0.000 1.148 107 T CB -0.257 68.625 68.868 0.023 0.000 0.863 107 T HN 0.279 nan 8.240 nan 0.000 0.436 108 S N -0.002 115.730 115.700 0.053 0.000 2.399 108 S HA -0.071 4.400 4.470 0.002 0.000 0.231 108 S C 1.555 176.195 174.600 0.067 0.000 1.022 108 S CA 0.630 58.847 58.200 0.028 0.000 0.983 108 S CB -0.309 62.898 63.200 0.011 0.000 0.803 108 S HN 0.637 nan 8.310 nan 0.000 0.480 109 W N 2.374 123.657 121.300 -0.028 0.000 2.409 109 W HA -0.054 4.607 4.660 0.001 0.000 0.299 109 W C 1.559 178.084 176.519 0.009 0.000 1.203 109 W CA 1.113 58.449 57.345 -0.016 0.000 1.298 109 W CB -0.352 29.084 29.460 -0.040 0.000 1.127 109 W HN 0.362 nan 8.180 nan 0.000 0.528 110 E N 0.499 120.783 120.200 0.139 0.000 2.072 110 E HA -0.212 4.139 4.350 0.002 0.000 0.191 110 E C 2.331 178.890 176.600 -0.070 0.000 0.985 110 E CA 2.286 58.718 56.400 0.054 0.000 0.801 110 E CB -0.405 29.372 29.700 0.128 0.000 0.750 110 E HN 0.176 nan 8.360 nan 0.000 0.452 111 S N 0.597 116.261 115.700 -0.059 0.000 2.493 111 S HA -0.108 4.363 4.470 0.002 0.000 0.243 111 S C 0.914 175.440 174.600 -0.123 0.000 0.991 111 S CA 0.312 58.461 58.200 -0.084 0.000 0.957 111 S CB -0.538 62.612 63.200 -0.083 0.000 0.756 111 S HN 0.091 nan 8.310 nan 0.000 0.521 112 I N 4.088 124.542 120.570 -0.194 0.000 2.496 112 I HA 0.219 4.390 4.170 0.002 0.000 0.285 112 I C -2.064 173.949 176.117 -0.173 0.000 1.080 112 I CA -2.439 58.730 61.300 -0.217 0.000 1.404 112 I CB 0.611 38.380 38.000 -0.384 0.000 1.403 112 I HN 0.061 nan 8.210 nan 0.000 0.539 113 P HA 0.048 nan 4.420 nan 0.000 0.267 113 P C -0.052 177.192 177.300 -0.094 0.000 1.205 113 P CA -0.119 62.976 63.100 -0.010 0.000 0.765 113 P CB 0.735 32.544 31.700 0.182 0.000 0.828 114 K N 3.169 123.487 120.400 -0.137 0.000 2.013 114 K HA -0.267 4.054 4.320 0.002 0.000 0.225 114 K C 1.999 178.466 176.600 -0.222 0.000 1.056 114 K CA 2.219 58.413 56.287 -0.155 0.000 0.971 114 K CB -0.517 31.911 32.500 -0.120 0.000 0.731 114 K HN 0.417 nan 8.250 nan 0.000 0.450 115 K N 0.550 120.720 120.400 -0.384 0.000 2.127 115 K HA -0.174 4.147 4.320 0.002 0.000 0.208 115 K C 1.008 177.286 176.600 -0.537 0.000 1.047 115 K CA 1.573 57.529 56.287 -0.551 0.000 0.927 115 K CB -0.075 31.895 32.500 -0.883 0.000 0.716 115 K HN 0.101 nan 8.250 nan 0.000 0.450 116 F N 1.123 121.035 119.950 -0.062 0.000 2.713 116 F HA 0.245 4.773 4.527 0.002 0.000 0.294 116 F C 1.244 176.978 175.800 -0.110 0.000 1.152 116 F CA -0.451 57.510 58.000 -0.065 0.000 1.385 116 F CB -0.168 38.794 39.000 -0.063 0.000 0.981 116 F HN -0.079 nan 8.300 nan 0.000 0.514 117 K N 2.643 123.006 120.400 -0.062 0.000 2.151 117 K HA -0.004 4.317 4.320 0.002 0.000 0.205 117 K C -1.799 174.751 176.600 -0.084 0.000 0.952 117 K CA -0.041 56.148 56.287 -0.164 0.000 0.993 117 K CB -1.173 31.244 32.500 -0.138 0.000 1.164 117 K HN -0.106 nan 8.250 nan 0.000 0.638 118 P HA -0.100 nan 4.420 nan 0.000 0.251 118 P C -0.608 176.778 177.300 0.143 0.000 1.154 118 P CA 0.598 63.834 63.100 0.226 0.000 0.805 118 P CB -0.362 31.541 31.700 0.339 0.000 0.759 119 L N 2.896 124.196 121.223 0.128 0.000 2.776 119 L HA -0.117 4.224 4.340 0.002 0.000 0.283 119 L C 1.538 178.479 176.870 0.119 0.000 1.194 119 L CA 0.289 55.205 54.840 0.126 0.000 0.947 119 L CB -0.751 41.402 42.059 0.157 0.000 1.255 119 L HN 0.491 nan 8.230 nan 0.000 0.481 120 S N 2.619 118.380 115.700 0.102 0.000 2.550 120 S HA -0.078 4.393 4.470 0.002 0.000 0.285 120 S C 0.791 175.428 174.600 0.061 0.000 1.326 120 S CA 0.058 58.306 58.200 0.080 0.000 1.037 120 S CB 0.103 63.347 63.200 0.073 0.000 0.838 120 S HN 0.876 nan 8.310 nan 0.000 0.519 121 N N 0.455 119.186 118.700 0.052 0.000 2.696 121 N HA -0.216 4.525 4.740 0.002 0.000 0.249 121 N C -0.642 174.895 175.510 0.044 0.000 1.090 121 N CA 0.730 53.801 53.050 0.035 0.000 0.716 121 N CB -0.817 37.677 38.487 0.012 0.000 1.020 121 N HN 0.618 nan 8.380 nan 0.000 0.548 122 R N 0.088 120.631 120.500 0.071 0.000 2.604 122 R HA 0.413 4.754 4.340 0.002 0.000 0.281 122 R C -0.534 175.832 176.300 0.109 0.000 1.020 122 R CA -0.726 55.426 56.100 0.086 0.000 0.899 122 R CB 1.535 31.888 30.300 0.089 0.000 1.205 122 R HN 0.071 nan 8.270 nan 0.000 0.450 123 I N 3.349 123.979 120.570 0.099 0.000 2.453 123 I HA -0.012 4.159 4.170 0.002 0.000 0.300 123 I C 0.016 176.206 176.117 0.122 0.000 1.159 123 I CA 0.147 61.517 61.300 0.116 0.000 1.379 123 I CB -0.235 37.792 38.000 0.046 0.000 1.460 123 I HN 0.323 nan 8.210 nan 0.000 0.601 124 N N 6.218 125.021 118.700 0.170 0.000 2.475 124 N HA 0.173 4.914 4.740 0.002 0.000 0.267 124 N C -0.669 174.908 175.510 0.111 0.000 1.169 124 N CA 0.075 53.226 53.050 0.169 0.000 0.947 124 N CB 2.002 40.635 38.487 0.244 0.000 1.061 124 N HN 0.217 nan 8.380 nan 0.000 0.466 125 V N 4.478 124.420 119.914 0.046 0.000 2.525 125 V HA 0.420 4.541 4.120 0.002 0.000 0.299 125 V C 0.045 176.091 176.094 -0.080 0.000 1.034 125 V CA -0.671 61.619 62.300 -0.015 0.000 0.863 125 V CB 1.621 33.418 31.823 -0.043 0.000 0.999 125 V HN 0.456 nan 8.190 nan 0.000 0.423 126 I N 5.464 125.910 120.570 -0.207 0.000 2.330 126 I HA 0.357 4.528 4.170 0.002 0.000 0.289 126 I C -0.492 175.536 176.117 -0.148 0.000 1.001 126 I CA -0.711 60.445 61.300 -0.240 0.000 1.193 126 I CB 1.640 39.292 38.000 -0.580 0.000 1.345 126 I HN 0.380 nan 8.210 nan 0.000 0.461 127 L N 6.364 127.553 121.223 -0.056 0.000 2.342 127 L HA 0.356 4.697 4.340 0.002 0.000 0.285 127 L C 0.116 176.964 176.870 -0.037 0.000 1.095 127 L CA 0.795 55.621 54.840 -0.023 0.000 0.843 127 L CB 0.403 42.488 42.059 0.044 0.000 1.201 127 L HN 0.652 nan 8.230 nan 0.000 0.445 128 S N 4.230 119.900 115.700 -0.050 0.000 2.566 128 S HA 0.465 4.936 4.470 0.002 0.000 0.273 128 S C 0.609 175.195 174.600 -0.024 0.000 1.157 128 S CA -0.734 57.444 58.200 -0.035 0.000 0.938 128 S CB 1.154 64.325 63.200 -0.049 0.000 1.087 128 S HN 0.727 nan 8.310 nan 0.000 0.474 129 R N 1.443 121.935 120.500 -0.013 0.000 2.297 129 R HA 0.080 4.421 4.340 0.002 0.000 0.197 129 R C 1.454 177.753 176.300 -0.002 0.000 0.943 129 R CA 1.314 57.408 56.100 -0.010 0.000 1.038 129 R CB 0.099 30.393 30.300 -0.010 0.000 0.957 129 R HN 0.812 nan 8.270 nan 0.000 0.484 130 T N -3.377 111.181 114.554 0.006 0.000 2.958 130 T HA 0.250 4.601 4.350 0.002 0.000 0.256 130 T C 0.697 175.414 174.700 0.028 0.000 0.983 130 T CA -0.338 61.771 62.100 0.015 0.000 0.924 130 T CB 0.281 69.160 68.868 0.019 0.000 1.136 130 T HN -0.085 nan 8.240 nan 0.000 0.506 131 L N 1.831 123.075 121.223 0.036 0.000 2.461 131 L HA 0.429 4.770 4.340 0.002 0.000 0.272 131 L C 0.136 177.052 176.870 0.077 0.000 1.197 131 L CA -0.408 54.482 54.840 0.083 0.000 0.836 131 L CB 0.565 42.665 42.059 0.067 0.000 1.105 131 L HN 0.020 nan 8.230 nan 0.000 0.477 132 K N 1.919 122.385 120.400 0.110 0.000 2.138 132 K HA 0.205 4.526 4.320 0.002 0.000 0.263 132 K C 0.652 177.322 176.600 0.117 0.000 0.965 132 K CA -0.613 55.714 56.287 0.067 0.000 0.868 132 K CB 1.270 33.779 32.500 0.015 0.000 1.083 132 K HN 0.213 nan 8.250 nan 0.000 0.443 133 K N 2.063 122.502 120.400 0.065 0.000 2.286 133 K HA -0.232 4.089 4.320 0.002 0.000 0.203 133 K C 0.925 177.572 176.600 0.079 0.000 1.045 133 K CA 1.673 57.997 56.287 0.062 0.000 0.935 133 K CB 0.020 32.531 32.500 0.019 0.000 0.737 133 K HN 0.779 nan 8.250 nan 0.000 0.460 134 E N 0.921 121.142 120.200 0.035 0.000 2.166 134 E HA -0.051 4.300 4.350 0.002 0.000 0.192 134 E C 0.741 177.277 176.600 -0.108 0.000 0.967 134 E CA 0.397 56.783 56.400 -0.022 0.000 0.840 134 E CB -0.239 29.436 29.700 -0.041 0.000 0.795 134 E HN 0.168 nan 8.360 nan 0.000 0.470 135 D N 0.430 120.664 120.400 -0.276 0.000 2.379 135 D HA 0.006 4.647 4.640 0.002 0.000 0.243 135 D C -0.332 175.549 176.300 -0.698 0.000 1.088 135 D CA 0.650 54.356 54.000 -0.488 0.000 0.925 135 D CB -0.123 40.324 40.800 -0.588 0.000 0.888 135 D HN 0.117 nan 8.370 nan 0.000 0.529 136 F N 0.520 120.429 119.950 -0.068 0.000 2.639 136 F HA 0.240 4.768 4.527 0.002 0.000 0.339 136 F C 1.162 176.914 175.800 -0.080 0.000 1.071 136 F CA -1.255 56.700 58.000 -0.075 0.000 0.994 136 F CB 0.750 39.657 39.000 -0.154 0.000 1.341 136 F HN -0.346 nan 8.300 nan 0.000 0.498 137 D N 0.244 120.731 120.400 0.145 0.000 2.274 137 D HA 0.059 4.700 4.640 0.002 0.000 0.256 137 D C 0.656 176.923 176.300 -0.055 0.000 1.274 137 D CA 0.285 54.304 54.000 0.032 0.000 0.998 137 D CB 0.359 41.180 40.800 0.035 0.000 1.139 137 D HN 0.554 nan 8.370 nan 0.000 0.540 138 E N -0.360 119.785 120.200 -0.092 0.000 2.472 138 E HA 0.026 4.377 4.350 0.002 0.000 0.196 138 E C 0.577 176.993 176.600 -0.307 0.000 1.033 138 E CA 0.317 56.614 56.400 -0.172 0.000 0.886 138 E CB 0.090 29.735 29.700 -0.093 0.000 0.944 138 E HN 0.286 nan 8.360 nan 0.000 0.492 139 D N 0.116 120.395 120.400 -0.202 0.000 2.271 139 D HA -0.015 4.626 4.640 0.002 0.000 0.206 139 D C 0.050 176.205 176.300 -0.241 0.000 0.967 139 D CA 0.391 54.301 54.000 -0.151 0.000 0.867 139 D CB 0.392 41.192 40.800 0.001 0.000 0.960 139 D HN -0.034 nan 8.370 nan 0.000 0.509 140 V N 1.007 120.762 119.914 -0.265 0.000 2.546 140 V HA 0.216 4.337 4.120 0.002 0.000 0.284 140 V C -0.741 175.083 176.094 -0.449 0.000 1.050 140 V CA -0.545 61.602 62.300 -0.255 0.000 0.981 140 V CB 0.562 32.218 31.823 -0.279 0.000 0.990 140 V HN 0.057 nan 8.190 nan 0.000 0.474 141 Y N 3.934 124.117 120.300 -0.195 0.000 2.364 141 Y HA 0.604 5.155 4.550 0.002 0.000 0.340 141 Y C 0.016 175.775 175.900 -0.234 0.000 0.975 141 Y CA -1.004 56.997 58.100 -0.164 0.000 1.089 141 Y CB 1.612 40.003 38.460 -0.114 0.000 1.192 141 Y HN 0.335 nan 8.280 nan 0.000 0.454 142 I N 4.825 125.357 120.570 -0.064 0.000 2.460 142 I HA 0.430 4.601 4.170 0.002 0.000 0.298 142 I C -0.042 176.050 176.117 -0.041 0.000 0.989 142 I CA -0.915 60.313 61.300 -0.120 0.000 1.173 142 I CB 1.326 39.259 38.000 -0.112 0.000 1.338 142 I HN 0.584 nan 8.210 nan 0.000 0.456 143 I N 4.734 125.272 120.570 -0.054 0.000 2.957 143 I HA 0.387 4.558 4.170 0.002 0.000 0.310 143 I C 0.865 176.961 176.117 -0.035 0.000 1.063 143 I CA -0.648 60.632 61.300 -0.034 0.000 1.033 143 I CB 1.970 39.951 38.000 -0.032 0.000 1.230 143 I HN 0.461 nan 8.210 nan 0.000 0.447 144 N N 1.756 120.437 118.700 -0.032 0.000 2.463 144 N HA 0.195 4.936 4.740 0.002 0.000 0.183 144 N C -0.295 175.191 175.510 -0.040 0.000 1.064 144 N CA 0.511 53.543 53.050 -0.030 0.000 0.879 144 N CB 0.853 39.326 38.487 -0.024 0.000 1.148 144 N HN 0.506 nan 8.380 nan 0.000 0.451 145 K N -0.461 119.908 120.400 -0.051 0.000 2.556 145 K HA 0.327 4.648 4.320 0.002 0.000 0.274 145 K C 0.726 177.265 176.600 -0.101 0.000 0.966 145 K CA -0.572 55.671 56.287 -0.074 0.000 0.865 145 K CB 2.742 35.202 32.500 -0.067 0.000 1.444 145 K HN -0.360 nan 8.250 nan 0.000 0.433 146 V N 1.001 120.815 119.914 -0.167 0.000 2.252 146 V HA -0.265 3.856 4.120 0.002 0.000 0.249 146 V C 1.929 177.923 176.094 -0.168 0.000 1.056 146 V CA 2.001 64.143 62.300 -0.265 0.000 1.022 146 V CB -0.380 31.153 31.823 -0.485 0.000 0.641 146 V HN 0.835 nan 8.190 nan 0.000 0.445 147 E N -0.624 119.495 120.200 -0.135 0.000 2.393 147 E HA -0.268 4.083 4.350 0.002 0.000 0.201 147 E C 1.746 178.300 176.600 -0.076 0.000 1.025 147 E CA 0.928 57.275 56.400 -0.088 0.000 0.856 147 E CB -0.087 29.575 29.700 -0.064 0.000 0.771 147 E HN 0.568 nan 8.360 nan 0.000 0.526 148 D N -0.191 120.164 120.400 -0.076 0.000 2.277 148 D HA -0.095 4.546 4.640 0.002 0.000 0.208 148 D C 1.851 178.099 176.300 -0.087 0.000 0.962 148 D CA 0.183 54.142 54.000 -0.067 0.000 0.865 148 D CB 0.216 40.984 40.800 -0.053 0.000 0.939 148 D HN 0.202 nan 8.370 nan 0.000 0.510 149 L N 1.025 122.196 121.223 -0.088 0.000 2.056 149 L HA -0.138 4.203 4.340 0.002 0.000 0.207 149 L C 1.984 178.723 176.870 -0.218 0.000 1.078 149 L CA 1.213 55.985 54.840 -0.113 0.000 0.749 149 L CB -0.380 41.671 42.059 -0.014 0.000 0.901 149 L HN -0.080 nan 8.230 nan 0.000 0.433 150 I N -0.836 119.591 120.570 -0.239 0.000 2.335 150 I HA -0.239 3.932 4.170 0.002 0.000 0.251 150 I C 2.495 178.386 176.117 -0.377 0.000 1.129 150 I CA 1.154 62.187 61.300 -0.445 0.000 1.402 150 I CB -1.627 36.194 38.000 -0.299 0.000 1.069 150 I HN 0.160 nan 8.210 nan 0.000 0.424 151 V N 0.765 120.564 119.914 -0.193 0.000 2.323 151 V HA -0.219 3.902 4.120 0.002 0.000 0.244 151 V C 2.525 178.545 176.094 -0.122 0.000 1.041 151 V CA 1.288 63.521 62.300 -0.111 0.000 1.025 151 V CB -0.711 31.074 31.823 -0.064 0.000 0.656 151 V HN 0.312 nan 8.190 nan 0.000 0.451 152 L N -0.204 120.921 121.223 -0.164 0.000 2.083 152 L HA -0.117 4.224 4.340 0.002 0.000 0.209 152 L C 2.113 178.845 176.870 -0.229 0.000 1.083 152 L CA 1.835 56.553 54.840 -0.203 0.000 0.752 152 L CB -0.550 41.351 42.059 -0.264 0.000 0.899 152 L HN 0.215 nan 8.230 nan 0.000 0.433 153 L N -1.023 120.032 121.223 -0.281 0.000 2.156 153 L HA -0.021 4.320 4.340 0.002 0.000 0.208 153 L C 2.366 179.303 176.870 0.111 0.000 1.095 153 L CA 0.920 55.620 54.840 -0.232 0.000 0.770 153 L CB -1.128 40.671 42.059 -0.433 0.000 0.914 153 L HN 0.441 nan 8.230 nan 0.000 0.439 154 G N -0.125 108.702 108.800 0.044 0.000 2.598 154 G HA2 -0.140 3.821 3.960 0.002 0.000 0.215 154 G HA3 -0.140 3.821 3.960 0.002 0.000 0.215 154 G C 1.451 176.453 174.900 0.170 0.000 1.131 154 G CA 0.171 45.420 45.100 0.250 0.000 0.785 154 G HN 0.334 nan 8.290 nan 0.000 0.539 155 K N -0.682 119.772 120.400 0.090 0.000 2.387 155 K HA 0.394 4.715 4.320 0.002 0.000 0.203 155 K C 0.082 176.729 176.600 0.080 0.000 1.030 155 K CA -0.208 56.122 56.287 0.072 0.000 1.099 155 K CB 0.702 33.220 32.500 0.030 0.000 0.863 155 K HN 0.184 nan 8.250 nan 0.000 0.529 156 L N 0.705 122.000 121.223 0.121 0.000 2.304 156 L HA 0.357 4.698 4.340 0.002 0.000 0.268 156 L C -0.362 176.671 176.870 0.272 0.000 1.010 156 L CA -1.087 53.840 54.840 0.144 0.000 0.813 156 L CB 1.399 43.482 42.059 0.039 0.000 1.315 156 L HN 0.012 nan 8.230 nan 0.000 0.445 157 N N 1.470 120.292 118.700 0.203 0.000 2.707 157 N HA 0.307 5.048 4.740 0.002 0.000 0.235 157 N C -1.588 173.948 175.510 0.044 0.000 1.028 157 N CA -0.191 52.935 53.050 0.126 0.000 0.906 157 N CB 1.019 39.539 38.487 0.055 0.000 1.131 157 N HN 0.383 nan 8.380 nan 0.000 0.509 158 Y N -0.295 119.955 120.300 -0.083 0.000 2.581 158 Y HA 0.386 4.937 4.550 0.001 0.000 0.345 158 Y C 0.328 176.197 175.900 -0.050 0.000 1.036 158 Y CA -1.199 56.845 58.100 -0.093 0.000 1.042 158 Y CB 0.485 38.921 38.460 -0.040 0.000 1.289 158 Y HN 0.162 nan 8.280 nan 0.000 0.471 159 Y N 1.847 122.026 120.300 -0.202 0.000 2.134 159 Y HA 0.378 4.929 4.550 0.002 0.000 0.283 159 Y C -0.055 175.786 175.900 -0.099 0.000 1.108 159 Y CA 1.001 58.986 58.100 -0.193 0.000 1.096 159 Y CB 0.235 38.614 38.460 -0.134 0.000 1.005 159 Y HN 0.624 nan 8.280 nan 0.000 0.487 160 K N -1.060 119.353 120.400 0.023 0.000 2.443 160 K HA 0.424 4.745 4.320 0.002 0.000 0.251 160 K C -1.799 174.754 176.600 -0.078 0.000 0.972 160 K CA -0.981 55.241 56.287 -0.109 0.000 0.833 160 K CB 2.419 34.692 32.500 -0.379 0.000 1.317 160 K HN 0.134 nan 8.250 nan 0.000 0.441 161 C N 2.703 121.881 119.300 -0.204 0.000 2.301 161 C HA 0.629 5.090 4.460 0.002 0.000 0.323 161 C C -1.250 173.539 174.990 -0.335 0.000 1.265 161 C CA -0.692 58.159 59.018 -0.279 0.000 1.503 161 C CB -1.177 26.404 27.740 -0.264 0.000 2.195 161 C HN 0.600 nan 8.230 nan 0.000 0.477 162 F N 6.660 126.629 119.950 0.032 0.000 2.436 162 F HA 0.544 5.072 4.527 0.002 0.000 0.340 162 F C 0.484 176.275 175.800 -0.014 0.000 1.113 162 F CA -1.146 56.886 58.000 0.053 0.000 1.022 162 F CB 1.044 40.058 39.000 0.024 0.000 1.128 162 F HN 0.316 nan 8.300 nan 0.000 0.466 163 I N 5.876 126.547 120.570 0.169 0.000 2.269 163 I HA 0.133 4.304 4.170 0.002 0.000 0.293 163 I C 1.152 177.388 176.117 0.197 0.000 1.106 163 I CA -0.051 61.233 61.300 -0.028 0.000 1.248 163 I CB 0.296 38.130 38.000 -0.277 0.000 1.444 163 I HN 0.666 nan 8.210 nan 0.000 0.497 164 I N 2.595 123.277 120.570 0.187 0.000 3.680 164 I HA 0.320 4.491 4.170 0.002 0.000 0.306 164 I C 1.199 177.341 176.117 0.043 0.000 1.260 164 I CA -0.003 61.467 61.300 0.283 0.000 1.201 164 I CB -0.569 37.661 38.000 0.383 0.000 1.009 164 I HN 0.597 nan 8.210 nan 0.000 0.467 165 G N 1.659 110.299 108.800 -0.266 0.000 2.582 165 G HA2 0.031 3.991 3.960 0.002 0.000 0.288 165 G HA3 0.031 3.991 3.960 0.002 0.000 0.288 165 G C 0.184 174.800 174.900 -0.474 0.000 1.247 165 G CA 0.013 44.600 45.100 -0.855 0.000 0.972 165 G HN 1.608 nan 8.290 nan 0.000 0.557 166 G N -3.092 105.340 108.800 -0.613 0.000 2.301 166 G HA2 0.578 4.539 3.960 0.002 0.000 0.290 166 G HA3 0.578 4.539 3.960 0.002 0.000 0.290 166 G C 0.706 175.456 174.900 -0.251 0.000 1.669 166 G CA 0.873 45.837 45.100 -0.227 0.000 0.945 166 G HN 2.177 nan 8.290 nan 0.000 0.710 167 S N -0.042 115.669 115.700 0.019 0.000 2.374 167 S HA -0.193 4.278 4.470 0.002 0.000 0.227 167 S C 2.385 177.045 174.600 0.100 0.000 1.037 167 S CA 2.314 60.632 58.200 0.197 0.000 1.024 167 S CB -0.534 62.764 63.200 0.162 0.000 0.861 167 S HN 1.286 nan 8.310 nan 0.000 0.456 168 V N 1.960 121.896 119.914 0.036 0.000 2.332 168 V HA -0.160 3.961 4.120 0.002 0.000 0.248 168 V C 2.666 178.779 176.094 0.031 0.000 1.055 168 V CA 1.767 64.087 62.300 0.033 0.000 1.038 168 V CB -1.033 30.800 31.823 0.017 0.000 0.651 168 V HN 0.491 nan 8.190 nan 0.000 0.450 169 V N -1.235 118.675 119.914 -0.008 0.000 2.427 169 V HA -0.249 3.872 4.120 0.002 0.000 0.248 169 V C 2.258 178.461 176.094 0.182 0.000 1.051 169 V CA 1.858 64.200 62.300 0.071 0.000 1.048 169 V CB -0.884 30.937 31.823 -0.004 0.000 0.666 169 V HN 0.472 nan 8.190 nan 0.000 0.456 170 Y N 0.526 120.889 120.300 0.104 0.000 2.145 170 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 170 Y C 2.667 178.550 175.900 -0.028 0.000 1.145 170 Y CA 1.685 59.783 58.100 -0.004 0.000 1.148 170 Y CB -1.014 37.284 38.460 -0.271 0.000 0.981 170 Y HN 0.251 nan 8.280 nan 0.000 0.507 171 Q N 1.060 120.930 119.800 0.116 0.000 1.935 171 Q HA -0.266 4.075 4.340 0.002 0.000 0.212 171 Q C 2.132 178.177 176.000 0.075 0.000 1.008 171 Q CA 2.635 58.473 55.803 0.058 0.000 0.868 171 Q CB -0.548 28.221 28.738 0.051 0.000 0.946 171 Q HN 0.662 nan 8.270 nan 0.000 0.418 172 E N -0.948 119.282 120.200 0.050 0.000 2.048 172 E HA -0.244 4.107 4.350 0.002 0.000 0.202 172 E C 2.002 178.595 176.600 -0.012 0.000 1.021 172 E CA 1.582 57.967 56.400 -0.025 0.000 0.825 172 E CB -0.887 28.738 29.700 -0.125 0.000 0.756 172 E HN 0.408 nan 8.360 nan 0.000 0.454 173 F N 1.046 121.024 119.950 0.047 0.000 2.202 173 F HA -0.074 4.454 4.527 0.001 0.000 0.301 173 F C 2.298 178.161 175.800 0.104 0.000 1.082 173 F CA 1.110 59.153 58.000 0.072 0.000 1.313 173 F CB -0.168 38.886 39.000 0.091 0.000 1.024 173 F HN -0.033 nan 8.300 nan 0.000 0.495 174 L N -0.319 121.074 121.223 0.283 0.000 2.095 174 L HA -0.157 4.184 4.340 0.002 0.000 0.204 174 L C 2.410 179.401 176.870 0.202 0.000 1.080 174 L CA 1.410 56.396 54.840 0.242 0.000 0.759 174 L CB -0.584 41.567 42.059 0.153 0.000 0.914 174 L HN 0.206 nan 8.230 nan 0.000 0.439 175 E N 0.004 120.279 120.200 0.126 0.000 2.158 175 E HA -0.189 4.162 4.350 0.002 0.000 0.191 175 E C 1.584 178.227 176.600 0.072 0.000 0.982 175 E CA 0.677 57.128 56.400 0.085 0.000 0.823 175 E CB -0.168 29.561 29.700 0.048 0.000 0.766 175 E HN 0.376 nan 8.360 nan 0.000 0.468 176 K N 0.703 121.144 120.400 0.068 0.000 2.525 176 K HA 0.023 4.344 4.320 0.002 0.000 0.192 176 K C -0.169 176.487 176.600 0.092 0.000 1.029 176 K CA 0.094 56.409 56.287 0.047 0.000 1.029 176 K CB 0.204 32.697 32.500 -0.012 0.000 0.814 176 K HN -0.060 nan 8.250 nan 0.000 0.503 177 K N 0.082 120.565 120.400 0.140 0.000 3.069 177 K HA -0.194 4.127 4.320 0.002 0.000 0.267 177 K C 0.159 176.871 176.600 0.188 0.000 1.082 177 K CA 0.700 57.085 56.287 0.164 0.000 0.782 177 K CB -2.281 30.271 32.500 0.087 0.000 1.230 177 K HN 0.314 nan 8.250 nan 0.000 0.488 178 L N 0.270 121.637 121.223 0.240 0.000 2.653 178 L HA 0.177 4.518 4.340 0.002 0.000 0.232 178 L C 0.393 177.405 176.870 0.237 0.000 1.169 178 L CA -0.125 54.868 54.840 0.254 0.000 0.951 178 L CB 0.073 42.360 42.059 0.379 0.000 1.181 178 L HN 0.059 nan 8.230 nan 0.000 0.460 179 I N 0.419 121.148 120.570 0.265 0.000 2.355 179 I HA 0.127 4.298 4.170 0.002 0.000 0.288 179 I C 0.912 177.194 176.117 0.275 0.000 0.999 179 I CA -0.026 61.416 61.300 0.237 0.000 1.163 179 I CB 1.670 39.815 38.000 0.242 0.000 1.316 179 I HN 0.109 nan 8.210 nan 0.000 0.454 180 K N 5.803 126.284 120.400 0.134 0.000 1.995 180 K HA 0.056 4.377 4.320 0.002 0.000 0.207 180 K C 0.434 177.260 176.600 0.377 0.000 1.041 180 K CA 1.126 57.517 56.287 0.172 0.000 0.942 180 K CB 0.533 32.975 32.500 -0.097 0.000 0.731 180 K HN 0.469 nan 8.250 nan 0.000 0.439 181 K N 0.011 120.736 120.400 0.541 0.000 2.395 181 K HA 0.478 4.799 4.320 0.002 0.000 0.245 181 K C -0.913 175.897 176.600 0.351 0.000 1.017 181 K CA -0.772 55.781 56.287 0.442 0.000 0.852 181 K CB 2.184 34.926 32.500 0.403 0.000 1.311 181 K HN 0.032 nan 8.250 nan 0.000 0.452 182 I N 2.262 122.926 120.570 0.156 0.000 2.476 182 I HA 0.211 4.382 4.170 0.002 0.000 0.281 182 I C -1.300 174.903 176.117 0.143 0.000 1.040 182 I CA -0.725 60.706 61.300 0.220 0.000 1.094 182 I CB 0.975 39.065 38.000 0.151 0.000 1.219 182 I HN 0.451 nan 8.210 nan 0.000 0.450 183 Y N 5.989 126.460 120.300 0.284 0.000 2.600 183 Y HA 0.257 4.808 4.550 0.002 0.000 0.351 183 Y C -0.195 175.880 175.900 0.293 0.000 1.042 183 Y CA -0.276 57.989 58.100 0.274 0.000 1.333 183 Y CB 0.127 38.704 38.460 0.196 0.000 1.172 183 Y HN 0.383 nan 8.280 nan 0.000 0.517 184 F N 2.498 122.545 119.950 0.162 0.000 2.404 184 F HA 0.418 4.947 4.527 0.003 0.000 0.354 184 F C 0.172 175.970 175.800 -0.002 0.000 1.122 184 F CA -0.732 57.296 58.000 0.046 0.000 1.080 184 F CB 0.929 39.962 39.000 0.055 0.000 1.131 184 F HN 0.192 nan 8.300 nan 0.000 0.471 185 T N 6.662 121.208 114.554 -0.014 0.000 2.767 185 T HA 0.395 4.746 4.350 0.002 0.000 0.288 185 T C -0.106 174.449 174.700 -0.242 0.000 0.963 185 T CA -0.625 61.394 62.100 -0.134 0.000 1.019 185 T CB 0.510 69.324 68.868 -0.091 0.000 0.923 185 T HN 0.432 nan 8.240 nan 0.000 0.468 186 R N 3.117 123.386 120.500 -0.385 0.000 2.233 186 R HA 0.336 4.677 4.340 0.002 0.000 0.334 186 R C -0.362 175.624 176.300 -0.523 0.000 1.037 186 R CA -0.740 55.040 56.100 -0.533 0.000 0.920 186 R CB 0.586 30.308 30.300 -0.965 0.000 1.137 186 R HN 0.476 nan 8.270 nan 0.000 0.492 187 I N 3.101 123.460 120.570 -0.352 0.000 2.347 187 I HA -0.002 4.169 4.170 0.002 0.000 0.294 187 I C 0.467 176.604 176.117 0.034 0.000 1.090 187 I CA -0.319 60.797 61.300 -0.308 0.000 1.314 187 I CB 0.180 37.833 38.000 -0.579 0.000 1.423 187 I HN 0.397 nan 8.210 nan 0.000 0.503 188 N N 6.231 124.946 118.700 0.025 0.000 2.739 188 N HA 0.162 4.903 4.740 0.002 0.000 0.266 188 N C -0.914 174.661 175.510 0.108 0.000 1.168 188 N CA 0.127 53.287 53.050 0.182 0.000 1.055 188 N CB 0.165 38.700 38.487 0.082 0.000 1.393 188 N HN 0.691 nan 8.380 nan 0.000 0.514 189 S N -0.313 115.477 115.700 0.150 0.000 2.614 189 S HA 0.250 4.721 4.470 0.002 0.000 0.280 189 S C -0.781 173.844 174.600 0.041 0.000 1.111 189 S CA -1.058 57.167 58.200 0.042 0.000 0.847 189 S CB 0.642 63.853 63.200 0.019 0.000 1.079 189 S HN 0.119 nan 8.310 nan 0.000 0.452 190 T N 2.167 116.626 114.554 -0.158 0.000 2.875 190 T HA 0.721 5.072 4.350 0.002 0.000 0.284 190 T C -1.342 173.162 174.700 -0.327 0.000 0.995 190 T CA -0.003 62.042 62.100 -0.091 0.000 1.060 190 T CB 0.144 68.979 68.868 -0.054 0.000 0.967 190 T HN 0.520 nan 8.240 nan 0.000 0.476 191 Y N -0.001 120.380 120.300 0.135 0.000 2.644 191 Y HA 0.394 4.945 4.550 0.002 0.000 0.338 191 Y C 0.149 176.117 175.900 0.114 0.000 1.119 191 Y CA -1.333 56.846 58.100 0.132 0.000 1.060 191 Y CB 1.319 39.890 38.460 0.186 0.000 1.294 191 Y HN 0.548 nan 8.280 nan 0.000 0.472 192 E N 1.370 121.725 120.200 0.258 0.000 2.259 192 E HA 0.524 4.875 4.350 0.002 0.000 0.281 192 E C -1.501 175.175 176.600 0.127 0.000 1.037 192 E CA -0.080 56.419 56.400 0.165 0.000 0.854 192 E CB 0.456 30.222 29.700 0.110 0.000 1.051 192 E HN 0.633 nan 8.360 nan 0.000 0.409 193 C N 3.439 122.814 119.300 0.125 0.000 2.898 193 C HA 0.285 4.746 4.460 0.002 0.000 0.304 193 C C 0.139 175.054 174.990 -0.125 0.000 1.237 193 C CA -0.612 58.368 59.018 -0.064 0.000 1.529 193 C CB 1.456 29.113 27.740 -0.140 0.000 2.021 193 C HN 0.948 nan 8.230 nan 0.000 0.474 194 D N -0.347 119.849 120.400 -0.341 0.000 2.479 194 D HA 0.194 4.835 4.640 0.002 0.000 0.216 194 D C 0.079 176.116 176.300 -0.437 0.000 1.110 194 D CA 0.237 54.116 54.000 -0.201 0.000 0.841 194 D CB 0.121 40.881 40.800 -0.067 0.000 1.040 194 D HN 0.442 nan 8.370 nan 0.000 0.505 195 V N -1.425 117.997 119.914 -0.820 0.000 2.656 195 V HA 0.821 4.942 4.120 0.002 0.000 0.307 195 V C -1.311 174.243 176.094 -0.900 0.000 1.051 195 V CA -1.042 60.910 62.300 -0.581 0.000 0.893 195 V CB 1.307 33.001 31.823 -0.215 0.000 0.999 195 V HN -0.047 nan 8.190 nan 0.000 0.426 196 F N 2.713 122.752 119.950 0.148 0.000 2.613 196 F HA 0.670 5.199 4.527 0.003 0.000 0.314 196 F C -0.389 175.575 175.800 0.274 0.000 1.075 196 F CA -1.073 57.049 58.000 0.203 0.000 0.945 196 F CB 1.687 40.789 39.000 0.171 0.000 1.310 196 F HN 0.659 nan 8.300 nan 0.000 0.467 197 F N 2.962 123.126 119.950 0.357 0.000 2.450 197 F HA 0.491 5.019 4.527 0.001 0.000 0.339 197 F C -2.194 173.828 175.800 0.370 0.000 1.146 197 F CA -1.935 56.231 58.000 0.276 0.000 1.267 197 F CB 0.564 39.665 39.000 0.169 0.000 1.178 197 F HN 0.192 nan 8.300 nan 0.000 0.585 198 P HA 0.032 nan 4.420 nan 0.000 0.272 198 P C -1.461 176.051 177.300 0.353 0.000 1.223 198 P CA -0.258 62.920 63.100 0.130 0.000 0.784 198 P CB 0.451 32.090 31.700 -0.102 0.000 0.923 199 E N 2.731 122.986 120.200 0.092 0.000 2.220 199 E HA 0.097 4.448 4.350 0.002 0.000 0.272 199 E C -0.335 176.263 176.600 -0.003 0.000 1.099 199 E CA -0.273 56.008 56.400 -0.198 0.000 0.907 199 E CB -0.201 29.010 29.700 -0.815 0.000 1.022 199 E HN 0.316 nan 8.360 nan 0.000 0.428 200 I N 4.627 125.261 120.570 0.106 0.000 2.618 200 I HA -0.060 4.111 4.170 0.002 0.000 0.284 200 I C 0.846 176.996 176.117 0.055 0.000 1.146 200 I CA 0.056 61.405 61.300 0.082 0.000 1.425 200 I CB 0.344 38.277 38.000 -0.112 0.000 1.383 200 I HN 0.538 nan 8.210 nan 0.000 0.562 201 N N 6.396 125.155 118.700 0.098 0.000 2.422 201 N HA 0.007 4.748 4.740 0.002 0.000 0.264 201 N C 1.034 176.591 175.510 0.078 0.000 1.063 201 N CA -0.236 52.848 53.050 0.057 0.000 0.959 201 N CB 1.074 39.580 38.487 0.032 0.000 1.087 201 N HN 0.642 nan 8.380 nan 0.000 0.483 202 E N 2.525 122.767 120.200 0.069 0.000 2.396 202 E HA -0.183 4.168 4.350 0.002 0.000 0.200 202 E C 0.016 176.651 176.600 0.059 0.000 1.023 202 E CA 1.031 57.484 56.400 0.088 0.000 0.857 202 E CB -0.001 29.744 29.700 0.074 0.000 0.775 202 E HN 0.487 nan 8.360 nan 0.000 0.525 203 N N 0.640 119.355 118.700 0.024 0.000 2.373 203 N HA 0.000 4.741 4.740 0.002 0.000 0.181 203 N C 1.114 176.592 175.510 -0.053 0.000 1.082 203 N CA 0.436 53.483 53.050 -0.005 0.000 0.885 203 N CB 0.350 38.831 38.487 -0.009 0.000 0.977 203 N HN 0.373 nan 8.380 nan 0.000 0.462 204 E N -0.258 119.888 120.200 -0.090 0.000 2.162 204 E HA 0.076 4.427 4.350 0.002 0.000 0.193 204 E C -0.212 176.089 176.600 -0.499 0.000 0.953 204 E CA 0.638 56.854 56.400 -0.308 0.000 0.849 204 E CB 0.357 29.857 29.700 -0.333 0.000 0.810 204 E HN 0.228 nan 8.360 nan 0.000 0.470 205 Y N 0.617 120.963 120.300 0.077 0.000 2.545 205 Y HA 0.298 4.848 4.550 0.001 0.000 0.348 205 Y C -0.200 175.806 175.900 0.177 0.000 1.002 205 Y CA -1.069 57.107 58.100 0.127 0.000 1.039 205 Y CB 1.853 40.380 38.460 0.112 0.000 1.271 205 Y HN -0.138 nan 8.280 nan 0.000 0.467 206 Q N 1.324 121.347 119.800 0.373 0.000 2.379 206 Q HA 0.655 4.996 4.340 0.002 0.000 0.278 206 Q C -1.798 174.310 176.000 0.181 0.000 1.068 206 Q CA -0.856 55.100 55.803 0.255 0.000 0.816 206 Q CB 2.225 31.043 28.738 0.133 0.000 1.387 206 Q HN 0.717 nan 8.270 nan 0.000 0.413 207 I N 4.007 124.589 120.570 0.020 0.000 2.556 207 I HA 0.081 4.252 4.170 0.002 0.000 0.284 207 I C 0.916 176.974 176.117 -0.099 0.000 1.114 207 I CA -0.053 61.123 61.300 -0.206 0.000 1.418 207 I CB 0.641 38.446 38.000 -0.325 0.000 1.394 207 I HN 0.784 nan 8.210 nan 0.000 0.552 208 I N 0.517 121.025 120.570 -0.103 0.000 4.403 208 I HA 0.339 4.510 4.170 0.002 0.000 0.331 208 I C 0.214 176.294 176.117 -0.063 0.000 1.327 208 I CA 0.101 61.370 61.300 -0.052 0.000 1.175 208 I CB 0.611 38.603 38.000 -0.013 0.000 1.165 208 I HN 0.333 nan 8.210 nan 0.000 0.413 209 S N 0.937 116.576 115.700 -0.102 0.000 2.546 209 S HA 0.686 5.157 4.470 0.002 0.000 0.272 209 S C -0.698 173.844 174.600 -0.096 0.000 1.140 209 S CA -0.483 57.673 58.200 -0.074 0.000 0.920 209 S CB 2.934 66.110 63.200 -0.039 0.000 1.083 209 S HN 0.053 nan 8.310 nan 0.000 0.476 210 V N 2.866 122.740 119.914 -0.067 0.000 2.531 210 V HA 0.615 4.736 4.120 0.002 0.000 0.301 210 V C 0.408 176.487 176.094 -0.025 0.000 1.034 210 V CA -0.771 61.484 62.300 -0.074 0.000 0.865 210 V CB 1.638 33.404 31.823 -0.094 0.000 0.995 210 V HN 0.977 nan 8.190 nan 0.000 0.424 211 S N 2.393 118.102 115.700 0.015 0.000 2.646 211 S HA 0.450 4.921 4.470 0.002 0.000 0.273 211 S C -0.190 174.415 174.600 0.007 0.000 1.168 211 S CA -0.490 57.756 58.200 0.077 0.000 1.013 211 S CB 1.111 64.458 63.200 0.245 0.000 1.098 211 S HN 0.754 nan 8.310 nan 0.000 0.544 212 D N -0.407 119.991 120.400 -0.003 0.000 2.372 212 D HA 0.309 4.950 4.640 0.002 0.000 0.243 212 D C -0.447 175.636 176.300 -0.362 0.000 1.121 212 D CA -0.286 53.582 54.000 -0.221 0.000 0.898 212 D CB 0.802 41.401 40.800 -0.335 0.000 1.202 212 D HN 0.353 nan 8.370 nan 0.000 0.428 213 V N 3.366 123.059 119.914 -0.369 0.000 2.649 213 V HA 0.241 4.362 4.120 0.002 0.000 0.292 213 V C -0.432 175.394 176.094 -0.446 0.000 1.055 213 V CA 0.096 62.219 62.300 -0.296 0.000 1.023 213 V CB 0.386 32.092 31.823 -0.195 0.000 0.992 213 V HN 0.488 nan 8.190 nan 0.000 0.480 214 Y N 0.803 121.037 120.300 -0.110 0.000 2.609 214 Y HA 0.601 5.153 4.550 0.002 0.000 0.342 214 Y C 0.279 176.127 175.900 -0.087 0.000 1.058 214 Y CA -0.879 57.178 58.100 -0.072 0.000 1.055 214 Y CB 2.267 40.708 38.460 -0.032 0.000 1.292 214 Y HN 0.449 nan 8.280 nan 0.000 0.476 215 T N 1.233 115.865 114.554 0.130 0.000 2.824 215 T HA 0.618 4.969 4.350 0.002 0.000 0.282 215 T C -1.203 173.526 174.700 0.048 0.000 0.993 215 T CA -0.772 61.355 62.100 0.047 0.000 0.967 215 T CB 1.310 70.193 68.868 0.024 0.000 0.960 215 T HN 0.522 nan 8.240 nan 0.000 0.441 216 S N 2.913 118.619 115.700 0.010 0.000 2.563 216 S HA 0.394 4.865 4.470 0.002 0.000 0.279 216 S C -0.808 173.789 174.600 -0.005 0.000 1.155 216 S CA -0.717 57.484 58.200 0.001 0.000 0.928 216 S CB 0.302 63.492 63.200 -0.017 0.000 1.107 216 S HN 0.823 nan 8.310 nan 0.000 0.462 217 N N 3.545 122.253 118.700 0.013 0.000 2.738 217 N HA -0.152 4.589 4.740 0.002 0.000 0.249 217 N C -0.377 175.160 175.510 0.044 0.000 1.047 217 N CA 0.888 53.957 53.050 0.032 0.000 0.707 217 N CB -1.320 37.191 38.487 0.039 0.000 0.937 217 N HN 0.717 nan 8.380 nan 0.000 0.545 218 N N -1.500 117.219 118.700 0.032 0.000 2.740 218 N HA -0.207 4.534 4.740 0.002 0.000 0.248 218 N C -0.858 174.670 175.510 0.029 0.000 1.062 218 N CA 1.908 54.977 53.050 0.031 0.000 0.704 218 N CB -0.755 37.757 38.487 0.042 0.000 0.968 218 N HN 0.681 nan 8.380 nan 0.000 0.547 219 T N -1.423 113.138 114.554 0.011 0.000 2.957 219 T HA 0.387 4.738 4.350 0.002 0.000 0.336 219 T C -0.368 174.311 174.700 -0.034 0.000 1.462 219 T CA 0.035 62.133 62.100 -0.003 0.000 1.073 219 T CB 1.362 70.240 68.868 0.017 0.000 1.319 219 T HN 0.193 nan 8.240 nan 0.000 0.485 220 T N 2.458 116.985 114.554 -0.045 0.000 2.918 220 T HA 0.838 5.189 4.350 0.002 0.000 0.283 220 T C 0.048 174.671 174.700 -0.129 0.000 1.001 220 T CA -0.702 61.358 62.100 -0.067 0.000 1.041 220 T CB 0.912 69.741 68.868 -0.065 0.000 1.028 220 T HN 1.043 nan 8.240 nan 0.000 0.511 221 L N -1.191 119.926 121.223 -0.177 0.000 2.710 221 L HA 0.880 5.221 4.340 0.002 0.000 0.260 221 L C -2.199 174.422 176.870 -0.415 0.000 0.993 221 L CA -1.239 53.392 54.840 -0.348 0.000 0.877 221 L CB 2.225 44.011 42.059 -0.455 0.000 1.461 221 L HN 0.823 nan 8.230 nan 0.000 0.413 222 D N -0.153 119.863 120.400 -0.640 0.000 2.596 222 D HA 0.645 5.286 4.640 0.002 0.000 0.262 222 D C -1.466 174.268 176.300 -0.943 0.000 1.210 222 D CA -0.359 53.273 54.000 -0.613 0.000 0.873 222 D CB 1.520 42.135 40.800 -0.308 0.000 1.408 222 D HN 0.444 nan 8.370 nan 0.000 0.441 223 F N 0.075 119.902 119.950 -0.205 0.000 2.449 223 F HA 0.504 5.032 4.527 0.003 0.000 0.342 223 F C 0.186 175.898 175.800 -0.148 0.000 1.127 223 F CA -0.986 56.861 58.000 -0.256 0.000 0.975 223 F CB 1.461 40.145 39.000 -0.526 0.000 1.146 223 F HN 0.383 nan 8.300 nan 0.000 0.444 224 I N 0.750 121.319 120.570 -0.000 0.000 2.863 224 I HA 0.757 4.928 4.170 0.002 0.000 0.311 224 I C -1.046 174.992 176.117 -0.132 0.000 1.026 224 I CA -1.080 60.144 61.300 -0.126 0.000 1.077 224 I CB 2.498 40.305 38.000 -0.322 0.000 1.262 224 I HN 0.397 nan 8.210 nan 0.000 0.461 225 I N 2.796 123.213 120.570 -0.256 0.000 2.436 225 I HA 0.369 4.540 4.170 0.002 0.000 0.289 225 I C -1.297 174.634 176.117 -0.310 0.000 1.010 225 I CA -0.522 60.600 61.300 -0.296 0.000 1.098 225 I CB 1.742 39.576 38.000 -0.277 0.000 1.266 225 I HN 0.481 nan 8.210 nan 0.000 0.434 226 Y N 4.941 125.166 120.300 -0.124 0.000 2.361 226 Y HA 0.473 5.023 4.550 0.001 0.000 0.332 226 Y C 0.116 176.041 175.900 0.043 0.000 1.101 226 Y CA -0.470 57.614 58.100 -0.026 0.000 1.137 226 Y CB 1.636 40.067 38.460 -0.048 0.000 1.207 226 Y HN 0.381 nan 8.280 nan 0.000 0.463 227 K N 3.066 123.658 120.400 0.320 0.000 2.426 227 K HA 0.236 4.556 4.320 0.002 0.000 0.254 227 K C -0.687 176.168 176.600 0.426 0.000 0.936 227 K CA -1.041 55.432 56.287 0.310 0.000 0.801 227 K CB 0.986 33.593 32.500 0.178 0.000 1.139 227 K HN 0.348 nan 8.250 nan 0.000 0.424 228 K N 3.432 124.129 120.400 0.495 0.000 2.367 228 K HA -0.017 4.304 4.320 0.002 0.000 0.275 228 K C -0.689 175.953 176.600 0.070 0.000 1.125 228 K CA 0.436 56.865 56.287 0.238 0.000 1.133 228 K CB -0.402 32.233 32.500 0.225 0.000 0.875 228 K HN 0.745 nan 8.250 nan 0.000 0.467 229 T N 2.144 116.691 114.554 -0.011 0.000 2.759 229 T HA 0.029 4.380 4.350 0.002 0.000 0.273 229 T C 0.548 175.237 174.700 -0.019 0.000 0.938 229 T CA -0.388 61.714 62.100 0.003 0.000 1.197 229 T CB -0.255 68.609 68.868 -0.007 0.000 0.887 229 T HN 0.297 nan 8.240 nan 0.000 0.540 230 N N 4.609 123.315 118.700 0.011 0.000 2.843 230 N HA 0.092 4.833 4.740 0.002 0.000 0.284 230 N C 0.039 175.552 175.510 0.005 0.000 1.274 230 N CA -0.099 52.955 53.050 0.006 0.000 1.045 230 N CB -0.385 38.115 38.487 0.021 0.000 1.370 230 N HN 0.604 nan 8.380 nan 0.000 0.525 231 N N 0.000 118.699 118.700 -0.002 0.000 1.763 231 N HA 0.000 4.741 4.740 0.002 0.000 0.220 231 N CA 0.000 53.050 53.050 0.000 0.000 0.885 231 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667