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 3h3o_1_C DATA FIRST_RESID 5 DATA SEQUENCE NYVMAIDQGT TSSRAIIFDR NGKKIGSSQK EFPQYFPKSG WVEHNANEIW DATA SEQUENCE NSVQSVIAGA FIESGIRPEA IAGIGITNQR ETTVVWDKTT GQPIANAIVW DATA SEQUENCE QSRQSSPIAD QLKVDGHTEM IHEKTGLVID AYFSATKVRW LLDNIEGAQE DATA SEQUENCE KADNGELLFG TIDSWLVWKL TDGQVHVTDY SNASRTMLYN IHKLEWDQEI DATA SEQUENCE LDLLNIPSSM LPEVKSNSEV YGHTRSYRFY GSEVPIAGMA GDQQAALFGQ DATA SEQUENCE MAFEKGMIKN TYGTGAFIVM NTGEEPQLSD NDLLTTIGYG INGKVYYALE DATA SEQUENCE GSIFVAGSAI QWLRDGLRMI ETSPQSEELA AKAKGDNEVY VVPAFTGLGA DATA SEQUENCE PYWDSEARGA VFGLTRGTTK EDFVRATLQA VAYQSKDVID TMKKDSGIDI DATA SEQUENCE PLLKVDGGAA KNDLLMQFQA DILDIDVQRA ANLETTALGA AYLAGLAVGF DATA SEQUENCE WKDLDELKSM AEEGQMFTPE MPAEERDNLY EGWKQAVAAT QTFKFKAK 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.312 175.510 -0.330 0.000 1.280 5 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 5 N CB 0.000 38.276 38.487 -0.352 0.000 1.341 6 Y N -0.129 120.250 120.300 0.131 0.000 2.576 6 Y HA 0.686 5.488 4.550 0.420 0.000 0.346 6 Y C -0.027 175.699 175.900 -0.291 0.000 1.018 6 Y CA -0.846 57.264 58.100 0.017 0.000 1.050 6 Y CB 1.930 40.447 38.460 0.095 0.000 1.280 6 Y HN -0.366 nan 8.280 nan 0.000 0.474 7 V N 3.397 123.255 119.914 -0.094 0.000 2.588 7 V HA 0.445 4.818 4.120 0.420 0.000 0.304 7 V C -0.634 175.537 176.094 0.129 0.000 1.042 7 V CA -0.876 61.331 62.300 -0.155 0.000 0.877 7 V CB 1.818 33.445 31.823 -0.327 0.000 0.996 7 V HN 0.796 nan 8.190 nan 0.000 0.425 8 M N 4.557 124.209 119.600 0.087 0.000 2.294 8 M HA 0.825 5.557 4.480 0.420 0.000 0.335 8 M C -0.485 175.887 176.300 0.119 0.000 1.079 8 M CA -0.506 54.843 55.300 0.081 0.000 0.982 8 M CB 1.526 34.151 32.600 0.041 0.000 1.651 8 M HN 0.734 nan 8.290 nan 0.000 0.437 9 A N 6.625 129.540 122.820 0.158 0.000 2.285 9 A HA 0.567 5.139 4.320 0.420 0.000 0.310 9 A C -0.954 176.679 177.584 0.082 0.000 1.266 9 A CA -0.760 51.376 52.037 0.163 0.000 0.832 9 A CB 0.637 19.819 19.000 0.304 0.000 1.163 9 A HN 0.864 nan 8.150 nan 0.000 0.499 10 I N 2.578 123.185 120.570 0.061 0.000 2.331 10 I HA 0.423 4.846 4.170 0.420 0.000 0.292 10 I C -1.359 174.792 176.117 0.056 0.000 0.998 10 I CA -0.238 61.086 61.300 0.041 0.000 1.267 10 I CB 1.387 39.417 38.000 0.051 0.000 1.386 10 I HN 0.635 nan 8.210 nan 0.000 0.476 11 D N 7.175 127.608 120.400 0.056 0.000 2.461 11 D HA 0.155 5.047 4.640 0.420 0.000 0.240 11 D C -0.535 175.823 176.300 0.097 0.000 1.094 11 D CA -0.254 53.792 54.000 0.076 0.000 0.868 11 D CB 0.930 41.779 40.800 0.081 0.000 1.062 11 D HN 0.425 nan 8.370 nan 0.000 0.530 12 Q N 3.193 123.058 119.800 0.109 0.000 2.406 12 Q HA 0.445 5.038 4.340 0.420 0.000 0.242 12 Q C -0.076 176.049 176.000 0.209 0.000 1.036 12 Q CA -0.470 55.415 55.803 0.137 0.000 0.904 12 Q CB 0.952 29.755 28.738 0.109 0.000 1.244 12 Q HN 0.652 nan 8.270 nan 0.000 0.478 13 G N 2.052 111.019 108.800 0.278 0.000 2.532 13 G HA2 0.247 4.459 3.960 0.420 0.000 0.291 13 G HA3 0.247 4.459 3.960 0.420 0.000 0.291 13 G C 0.679 175.881 174.900 0.503 0.000 1.349 13 G CA -0.117 45.184 45.100 0.336 0.000 1.038 13 G HN 0.567 nan 8.290 nan 0.000 0.518 14 T N -0.232 114.620 114.554 0.496 0.000 2.737 14 T HA -0.118 4.484 4.350 0.420 0.000 0.265 14 T C 2.448 177.318 174.700 0.284 0.000 1.038 14 T CA 2.228 64.674 62.100 0.576 0.000 1.144 14 T CB -0.329 68.885 68.868 0.577 0.000 0.866 14 T HN 0.686 nan 8.240 nan 0.000 0.434 15 T N -1.107 113.468 114.554 0.034 0.000 2.985 15 T HA 0.369 4.971 4.350 0.420 0.000 0.254 15 T C 0.637 175.001 174.700 -0.560 0.000 1.021 15 T CA 0.101 61.967 62.100 -0.390 0.000 0.957 15 T CB 0.159 68.945 68.868 -0.137 0.000 1.047 15 T HN 0.433 nan 8.240 nan 0.000 0.511 16 S N -0.116 115.552 115.700 -0.052 0.000 2.588 16 S HA 0.715 5.438 4.470 0.420 0.000 0.269 16 S C -1.390 173.434 174.600 0.374 0.000 1.157 16 S CA -0.770 57.531 58.200 0.169 0.000 0.824 16 S CB 1.851 65.091 63.200 0.066 0.000 1.126 16 S HN 0.122 nan 8.310 nan 0.000 0.464 17 S N 0.525 116.398 115.700 0.290 0.000 2.513 17 S HA 0.772 5.494 4.470 0.420 0.000 0.299 17 S C -0.669 173.981 174.600 0.083 0.000 1.087 17 S CA -0.817 57.485 58.200 0.171 0.000 1.012 17 S CB 1.467 64.724 63.200 0.095 0.000 1.044 17 S HN 0.779 nan 8.310 nan 0.000 0.485 18 R N 1.001 121.534 120.500 0.056 0.000 2.744 18 R HA 0.780 5.372 4.340 0.420 0.000 0.279 18 R C -1.766 174.521 176.300 -0.023 0.000 0.977 18 R CA -0.667 55.438 56.100 0.009 0.000 0.906 18 R CB 1.532 31.846 30.300 0.023 0.000 1.197 18 R HN 0.725 nan 8.270 nan 0.000 0.463 19 A N 4.794 127.565 122.820 -0.082 0.000 2.374 19 A HA 0.662 5.234 4.320 0.420 0.000 0.305 19 A C -1.054 176.413 177.584 -0.195 0.000 1.053 19 A CA -0.727 51.233 52.037 -0.129 0.000 0.726 19 A CB 0.971 19.856 19.000 -0.191 0.000 1.229 19 A HN 0.636 nan 8.150 nan 0.000 0.431 20 I N 2.118 122.556 120.570 -0.219 0.000 2.689 20 I HA 0.475 4.897 4.170 0.420 0.000 0.299 20 I C -0.840 174.965 176.117 -0.520 0.000 1.059 20 I CA -0.594 60.463 61.300 -0.405 0.000 1.055 20 I CB 2.270 39.971 38.000 -0.499 0.000 1.243 20 I HN 0.506 nan 8.210 nan 0.000 0.425 21 I N 4.714 124.931 120.570 -0.588 0.000 2.389 21 I HA 0.398 4.820 4.170 0.420 0.000 0.288 21 I C -0.990 174.869 176.117 -0.430 0.000 0.999 21 I CA -0.333 60.726 61.300 -0.402 0.000 1.129 21 I CB 1.231 39.053 38.000 -0.296 0.000 1.288 21 I HN 0.307 nan 8.210 nan 0.000 0.444 22 F N 3.540 123.575 119.950 0.142 0.000 2.541 22 F HA 0.434 5.213 4.527 0.420 0.000 0.331 22 F C 0.235 176.291 175.800 0.427 0.000 1.057 22 F CA -0.705 57.450 58.000 0.259 0.000 0.975 22 F CB 1.159 40.336 39.000 0.295 0.000 1.246 22 F HN 0.448 nan 8.300 nan 0.000 0.484 23 D N -0.900 119.912 120.400 0.687 0.000 2.506 23 D HA 0.359 5.251 4.640 0.420 0.000 0.254 23 D C 0.848 177.518 176.300 0.618 0.000 1.089 23 D CA -0.806 53.543 54.000 0.583 0.000 1.050 23 D CB 0.774 41.849 40.800 0.459 0.000 1.221 23 D HN 0.323 nan 8.370 nan 0.000 0.589 24 R N -0.493 120.214 120.500 0.345 0.000 2.185 24 R HA -0.096 4.497 4.340 0.420 0.000 0.247 24 R C 0.876 177.454 176.300 0.464 0.000 1.159 24 R CA 1.395 57.548 56.100 0.089 0.000 0.988 24 R CB -0.434 29.686 30.300 -0.299 0.000 0.871 24 R HN 0.425 nan 8.270 nan 0.000 0.458 25 N N -0.572 118.352 118.700 0.372 0.000 2.398 25 N HA 0.057 5.049 4.740 0.420 0.000 0.188 25 N C 0.214 175.927 175.510 0.339 0.000 1.122 25 N CA 0.997 54.233 53.050 0.310 0.000 0.866 25 N CB 0.835 39.443 38.487 0.202 0.000 0.970 25 N HN 0.425 nan 8.380 nan 0.000 0.462 26 G N 1.228 110.330 108.800 0.504 0.000 2.198 26 G HA2 -0.278 3.935 3.960 0.420 0.000 0.257 26 G HA3 -0.278 3.935 3.960 0.420 0.000 0.257 26 G C 0.042 175.176 174.900 0.390 0.000 1.042 26 G CA 0.053 45.390 45.100 0.396 0.000 0.791 26 G HN 0.268 nan 8.290 nan 0.000 0.502 27 K N 0.225 120.889 120.400 0.440 0.000 2.185 27 K HA 0.344 4.917 4.320 0.420 0.000 0.269 27 K C 0.590 177.418 176.600 0.379 0.000 0.987 27 K CA -0.793 55.705 56.287 0.353 0.000 0.865 27 K CB 0.744 33.393 32.500 0.249 0.000 1.090 27 K HN 0.202 nan 8.250 nan 0.000 0.450 28 K N 5.039 125.603 120.400 0.273 0.000 2.419 28 K HA 0.005 4.577 4.320 0.420 0.000 0.282 28 K C 0.785 177.386 176.600 0.001 0.000 1.056 28 K CA -0.051 56.258 56.287 0.036 0.000 1.035 28 K CB 0.372 32.881 32.500 0.016 0.000 0.921 28 K HN 0.483 nan 8.250 nan 0.000 0.472 29 I N 2.676 123.204 120.570 -0.070 0.000 3.081 29 I HA 0.175 4.597 4.170 0.420 0.000 0.274 29 I C 1.122 177.167 176.117 -0.120 0.000 1.178 29 I CA 0.616 61.882 61.300 -0.056 0.000 1.460 29 I CB -0.266 37.691 38.000 -0.071 0.000 1.137 29 I HN 0.796 nan 8.210 nan 0.000 0.443 30 G N 0.087 108.772 108.800 -0.192 0.000 2.547 30 G HA2 0.535 4.747 3.960 0.420 0.000 0.291 30 G HA3 0.535 4.747 3.960 0.420 0.000 0.291 30 G C -1.334 173.421 174.900 -0.243 0.000 1.471 30 G CA 0.104 45.092 45.100 -0.187 0.000 0.798 30 G HN 0.189 nan 8.290 nan 0.000 0.504 31 S N -1.578 114.001 115.700 -0.200 0.000 2.597 31 S HA 0.825 5.547 4.470 0.420 0.000 0.274 31 S C -1.035 173.473 174.600 -0.154 0.000 1.132 31 S CA -0.065 58.012 58.200 -0.204 0.000 0.835 31 S CB 1.449 64.539 63.200 -0.183 0.000 1.092 31 S HN 1.889 nan 8.310 nan 0.000 0.457 32 S N 0.083 115.693 115.700 -0.150 0.000 2.595 32 S HA 0.778 5.500 4.470 0.420 0.000 0.281 32 S C -1.799 172.755 174.600 -0.077 0.000 1.117 32 S CA -0.401 57.731 58.200 -0.112 0.000 0.873 32 S CB 1.991 65.109 63.200 -0.137 0.000 1.108 32 S HN 0.931 nan 8.310 nan 0.000 0.477 33 Q N 1.877 121.648 119.800 -0.048 0.000 2.309 33 Q HA 0.543 5.135 4.340 0.420 0.000 0.273 33 Q C -1.955 174.044 176.000 -0.002 0.000 1.040 33 Q CA -0.630 55.164 55.803 -0.015 0.000 0.834 33 Q CB 1.624 30.361 28.738 -0.001 0.000 1.345 33 Q HN 0.676 nan 8.270 nan 0.000 0.414 34 K N 2.357 122.772 120.400 0.026 0.000 2.523 34 K HA 0.385 4.957 4.320 0.420 0.000 0.257 34 K C -1.324 175.329 176.600 0.088 0.000 0.932 34 K CA -0.469 55.841 56.287 0.038 0.000 0.812 34 K CB 1.987 34.501 32.500 0.023 0.000 1.326 34 K HN 0.644 nan 8.250 nan 0.000 0.433 35 E N 2.339 122.567 120.200 0.047 0.000 2.250 35 E HA 0.378 4.980 4.350 0.420 0.000 0.269 35 E C -0.851 175.779 176.600 0.051 0.000 1.018 35 E CA -0.745 55.647 56.400 -0.013 0.000 0.873 35 E CB 0.988 30.631 29.700 -0.094 0.000 1.134 35 E HN 0.367 nan 8.360 nan 0.000 0.403 36 F N -1.594 118.308 119.950 -0.079 0.000 2.603 36 F HA 0.609 5.389 4.527 0.421 0.000 0.317 36 F C -2.723 172.976 175.800 -0.169 0.000 1.066 36 F CA -3.336 54.600 58.000 -0.107 0.000 0.941 36 F CB -0.015 38.917 39.000 -0.113 0.000 1.291 36 F HN 0.139 nan 8.300 nan 0.000 0.472 37 P HA 0.077 nan 4.420 nan 0.000 0.262 37 P C -1.105 175.875 177.300 -0.533 0.000 1.182 37 P CA 0.140 63.049 63.100 -0.320 0.000 0.761 37 P CB 0.478 32.028 31.700 -0.251 0.000 0.795 38 Q N 2.434 121.845 119.800 -0.649 0.000 2.316 38 Q HA 0.389 4.981 4.340 0.420 0.000 0.264 38 Q C -0.859 174.504 176.000 -1.062 0.000 0.987 38 Q CA -0.415 54.997 55.803 -0.651 0.000 0.852 38 Q CB 1.479 29.955 28.738 -0.436 0.000 1.287 38 Q HN 0.440 nan 8.270 nan 0.000 0.448 39 Y N 1.121 121.064 120.300 -0.594 0.000 2.393 39 Y HA 0.484 5.286 4.550 0.420 0.000 0.341 39 Y C -0.372 175.078 175.900 -0.749 0.000 0.988 39 Y CA -0.958 56.832 58.100 -0.516 0.000 1.078 39 Y CB 1.243 39.607 38.460 -0.160 0.000 1.203 39 Y HN 0.404 nan 8.280 nan 0.000 0.453 40 F N 3.387 123.459 119.950 0.204 0.000 2.769 40 F HA 0.343 5.122 4.527 0.420 0.000 0.358 40 F C -1.761 174.103 175.800 0.108 0.000 1.285 40 F CA -2.008 56.071 58.000 0.132 0.000 1.199 40 F CB 0.755 39.790 39.000 0.058 0.000 1.558 40 F HN 0.364 nan 8.300 nan 0.000 0.583 41 P HA -0.054 nan 4.420 nan 0.000 0.223 41 P C -0.301 176.937 177.300 -0.105 0.000 1.151 41 P CA 0.990 64.151 63.100 0.102 0.000 0.787 41 P CB 0.810 32.613 31.700 0.172 0.000 0.788 42 K N -0.924 119.361 120.400 -0.191 0.000 2.546 42 K HA 0.310 4.882 4.320 0.420 0.000 0.264 42 K C -0.634 175.831 176.600 -0.226 0.000 0.937 42 K CA -0.677 55.330 56.287 -0.467 0.000 0.833 42 K CB 2.080 33.806 32.500 -1.290 0.000 1.378 42 K HN -0.281 nan 8.250 nan 0.000 0.432 43 S N 0.340 115.948 115.700 -0.153 0.000 2.593 43 S HA 0.153 4.876 4.470 0.420 0.000 0.300 43 S C 1.267 175.901 174.600 0.057 0.000 1.267 43 S CA 2.056 60.230 58.200 -0.043 0.000 1.065 43 S CB -0.289 62.882 63.200 -0.049 0.000 0.807 43 S HN 0.885 nan 8.310 nan 0.000 0.499 44 G N 4.077 112.944 108.800 0.112 0.000 2.234 44 G HA2 -0.250 3.963 3.960 0.420 0.000 0.260 44 G HA3 -0.250 3.963 3.960 0.420 0.000 0.260 44 G C -0.199 174.895 174.900 0.324 0.000 0.987 44 G CA 0.249 45.460 45.100 0.185 0.000 0.625 44 G HN 0.633 nan 8.290 nan 0.000 0.532 45 W N 0.496 121.802 121.300 0.010 0.000 2.338 45 W HA 0.659 5.575 4.660 0.427 0.000 0.307 45 W C -0.016 176.529 176.519 0.043 0.000 1.167 45 W CA -1.027 56.304 57.345 -0.023 0.000 1.208 45 W CB 1.472 30.915 29.460 -0.029 0.000 1.228 45 W HN 0.185 nan 8.180 nan 0.000 0.499 46 V N 4.168 124.135 119.914 0.087 0.000 2.482 46 V HA 0.403 4.775 4.120 0.420 0.000 0.295 46 V C -0.226 175.766 176.094 -0.170 0.000 1.026 46 V CA -1.154 61.134 62.300 -0.019 0.000 0.856 46 V CB 1.374 33.155 31.823 -0.071 0.000 1.001 46 V HN 0.465 nan 8.190 nan 0.000 0.424 47 E N 2.678 122.808 120.200 -0.116 0.000 2.359 47 E HA 0.664 5.266 4.350 0.420 0.000 0.266 47 E C -1.350 175.347 176.600 0.163 0.000 0.920 47 E CA -0.959 55.408 56.400 -0.056 0.000 0.788 47 E CB 2.967 32.676 29.700 0.016 0.000 1.279 47 E HN 0.768 nan 8.360 nan 0.000 0.438 48 H N 0.285 119.434 119.070 0.132 0.000 2.821 48 H HA 0.257 5.065 4.556 0.421 0.000 0.373 48 H C -0.783 174.650 175.328 0.176 0.000 1.165 48 H CA -1.010 55.175 56.048 0.229 0.000 1.154 48 H CB 1.966 31.851 29.762 0.205 0.000 1.765 48 H HN 0.268 nan 8.280 nan 0.000 0.549 49 N N 1.745 120.665 118.700 0.367 0.000 2.527 49 N HA 0.095 5.087 4.740 0.420 0.000 0.236 49 N C 0.662 176.240 175.510 0.112 0.000 0.999 49 N CA 0.009 53.171 53.050 0.186 0.000 0.935 49 N CB 1.318 39.942 38.487 0.227 0.000 1.132 49 N HN 0.789 nan 8.380 nan 0.000 0.511 50 A N 4.359 127.171 122.820 -0.012 0.000 1.958 50 A HA -0.226 4.346 4.320 0.420 0.000 0.221 50 A C 1.817 179.544 177.584 0.239 0.000 1.178 50 A CA 1.354 53.340 52.037 -0.085 0.000 0.642 50 A CB -0.270 18.308 19.000 -0.703 0.000 0.816 50 A HN 0.726 nan 8.150 nan 0.000 0.453 51 N N -0.105 118.732 118.700 0.228 0.000 2.289 51 N HA -0.119 4.873 4.740 0.420 0.000 0.184 51 N C 1.539 177.215 175.510 0.277 0.000 1.016 51 N CA 1.445 54.703 53.050 0.347 0.000 0.872 51 N CB -0.286 38.352 38.487 0.252 0.000 0.973 51 N HN 0.710 nan 8.380 nan 0.000 0.433 52 E N 0.322 120.627 120.200 0.176 0.000 2.170 52 E HA 0.056 4.658 4.350 0.420 0.000 0.191 52 E C 1.927 178.520 176.600 -0.012 0.000 0.981 52 E CA 0.237 56.703 56.400 0.109 0.000 0.830 52 E CB 0.152 29.944 29.700 0.152 0.000 0.775 52 E HN 0.331 nan 8.360 nan 0.000 0.470 53 I N 1.031 121.545 120.570 -0.094 0.000 2.226 53 I HA -0.246 4.176 4.170 0.420 0.000 0.245 53 I C 2.425 178.532 176.117 -0.016 0.000 1.100 53 I CA 1.115 62.204 61.300 -0.352 0.000 1.374 53 I CB -0.340 37.491 38.000 -0.282 0.000 1.057 53 I HN 0.378 nan 8.210 nan 0.000 0.413 54 W N 2.466 123.782 121.300 0.026 0.000 2.335 54 W HA -0.270 4.644 4.660 0.424 0.000 0.311 54 W C 2.144 178.649 176.519 -0.024 0.000 1.213 54 W CA 1.385 58.733 57.345 0.005 0.000 1.274 54 W CB -0.250 29.233 29.460 0.037 0.000 1.148 54 W HN 0.171 nan 8.180 nan 0.000 0.498 55 N N 0.712 119.293 118.700 -0.198 0.000 2.223 55 N HA -0.196 4.796 4.740 0.420 0.000 0.185 55 N C 2.003 177.360 175.510 -0.255 0.000 1.016 55 N CA 2.318 55.183 53.050 -0.308 0.000 0.863 55 N CB -0.887 37.545 38.487 -0.091 0.000 0.983 55 N HN 0.257 nan 8.380 nan 0.000 0.429 56 S N -0.532 115.071 115.700 -0.162 0.000 2.402 56 S HA -0.020 4.702 4.470 0.420 0.000 0.229 56 S C 2.085 176.595 174.600 -0.150 0.000 1.021 56 S CA 0.723 58.865 58.200 -0.098 0.000 0.974 56 S CB -0.594 62.603 63.200 -0.005 0.000 0.800 56 S HN 0.026 nan 8.310 nan 0.000 0.484 57 V N 2.207 121.992 119.914 -0.214 0.000 2.323 57 V HA -0.155 4.217 4.120 0.420 0.000 0.244 57 V C 2.924 178.799 176.094 -0.365 0.000 1.041 57 V CA 1.983 64.152 62.300 -0.217 0.000 1.025 57 V CB -0.905 30.855 31.823 -0.106 0.000 0.656 57 V HN 0.543 nan 8.190 nan 0.000 0.451 58 Q N -0.210 119.204 119.800 -0.643 0.000 2.112 58 Q HA -0.210 4.382 4.340 0.420 0.000 0.206 58 Q C 2.474 178.287 176.000 -0.313 0.000 0.987 58 Q CA 2.084 57.535 55.803 -0.586 0.000 0.858 58 Q CB -0.308 28.015 28.738 -0.691 0.000 0.905 58 Q HN 0.612 nan 8.270 nan 0.000 0.420 59 S N 0.668 116.217 115.700 -0.253 0.000 2.356 59 S HA -0.136 4.586 4.470 0.420 0.000 0.223 59 S C 2.256 176.760 174.600 -0.160 0.000 1.032 59 S CA 1.591 59.695 58.200 -0.160 0.000 1.005 59 S CB -0.436 62.696 63.200 -0.113 0.000 0.867 59 S HN 0.445 nan 8.310 nan 0.000 0.449 60 V N 0.322 120.138 119.914 -0.163 0.000 2.626 60 V HA -0.009 4.363 4.120 0.420 0.000 0.252 60 V C 1.868 177.808 176.094 -0.256 0.000 1.067 60 V CA 1.175 63.374 62.300 -0.168 0.000 1.081 60 V CB -0.986 30.766 31.823 -0.118 0.000 0.686 60 V HN 0.395 nan 8.190 nan 0.000 0.468 61 I N 1.109 121.506 120.570 -0.287 0.000 2.202 61 I HA -0.130 4.292 4.170 0.420 0.000 0.242 61 I C 2.897 178.682 176.117 -0.553 0.000 1.091 61 I CA 1.607 62.653 61.300 -0.424 0.000 1.368 61 I CB -0.527 37.272 38.000 -0.335 0.000 1.058 61 I HN 0.364 nan 8.210 nan 0.000 0.410 62 A N 0.770 123.364 122.820 -0.377 0.000 1.873 62 A HA -0.093 4.479 4.320 0.420 0.000 0.215 62 A C 2.432 179.838 177.584 -0.297 0.000 1.186 62 A CA 1.718 53.521 52.037 -0.389 0.000 0.616 62 A CB -1.469 17.500 19.000 -0.051 0.000 0.823 62 A HN 0.444 nan 8.150 nan 0.000 0.442 63 G N -0.274 108.397 108.800 -0.215 0.000 2.469 63 G HA2 -0.085 4.127 3.960 0.420 0.000 0.219 63 G HA3 -0.085 4.127 3.960 0.420 0.000 0.219 63 G C 1.744 176.518 174.900 -0.211 0.000 1.150 63 G CA 1.709 46.710 45.100 -0.165 0.000 0.763 63 G HN 0.832 nan 8.290 nan 0.000 0.561 64 A N 0.242 122.868 122.820 -0.324 0.000 1.902 64 A HA 0.135 4.707 4.320 0.420 0.000 0.217 64 A C 2.173 179.535 177.584 -0.370 0.000 1.181 64 A CA 1.476 53.284 52.037 -0.381 0.000 0.623 64 A CB -0.501 18.189 19.000 -0.515 0.000 0.818 64 A HN 0.266 nan 8.150 nan 0.000 0.443 65 F N 0.053 119.787 119.950 -0.360 0.000 2.146 65 F HA -0.060 4.719 4.527 0.420 0.000 0.298 65 F C 2.174 177.837 175.800 -0.227 0.000 1.096 65 F CA 0.826 58.613 58.000 -0.356 0.000 1.275 65 F CB -0.554 38.061 39.000 -0.641 0.000 1.008 65 F HN 0.117 nan 8.300 nan 0.000 0.480 66 I N -0.398 120.162 120.570 -0.017 0.000 2.315 66 I HA -0.237 4.185 4.170 0.420 0.000 0.248 66 I C 2.392 178.495 176.117 -0.022 0.000 1.117 66 I CA 1.472 62.777 61.300 0.009 0.000 1.404 66 I CB -0.362 37.643 38.000 0.008 0.000 1.071 66 I HN 0.068 nan 8.210 nan 0.000 0.419 67 E N 1.231 121.392 120.200 -0.065 0.000 2.107 67 E HA -0.171 4.431 4.350 0.420 0.000 0.191 67 E C 2.210 178.767 176.600 -0.071 0.000 0.982 67 E CA 1.765 58.123 56.400 -0.069 0.000 0.809 67 E CB -0.074 29.568 29.700 -0.096 0.000 0.756 67 E HN 0.472 nan 8.360 nan 0.000 0.459 68 S N -1.506 114.140 115.700 -0.091 0.000 2.406 68 S HA 0.159 4.881 4.470 0.420 0.000 0.224 68 S C 1.882 176.438 174.600 -0.074 0.000 1.030 68 S CA 0.768 58.904 58.200 -0.106 0.000 0.958 68 S CB -0.149 62.951 63.200 -0.167 0.000 0.811 68 S HN 0.582 nan 8.310 nan 0.000 0.489 69 G N 0.933 109.714 108.800 -0.031 0.000 2.175 69 G HA2 -0.180 4.033 3.960 0.420 0.000 0.244 69 G HA3 -0.180 4.033 3.960 0.420 0.000 0.244 69 G C 0.067 174.960 174.900 -0.012 0.000 0.982 69 G CA 0.142 45.235 45.100 -0.011 0.000 0.641 69 G HN 0.484 nan 8.290 nan 0.000 0.527 70 I N 0.742 121.293 120.570 -0.032 0.000 2.764 70 I HA 0.435 4.857 4.170 0.420 0.000 0.294 70 I C 1.137 177.264 176.117 0.016 0.000 1.045 70 I CA -0.463 60.815 61.300 -0.037 0.000 1.340 70 I CB 0.686 38.577 38.000 -0.182 0.000 1.436 70 I HN 0.121 nan 8.210 nan 0.000 0.567 71 R N 4.398 124.892 120.500 -0.010 0.000 2.486 71 R HA 0.305 4.898 4.340 0.420 0.000 0.286 71 R C -1.671 174.512 176.300 -0.196 0.000 0.999 71 R CA -1.365 54.669 56.100 -0.111 0.000 0.993 71 R CB 0.535 30.814 30.300 -0.034 0.000 1.084 71 R HN 0.292 nan 8.270 nan 0.000 0.487 72 P HA -0.232 nan 4.420 nan 0.000 0.217 72 P C 0.302 177.643 177.300 0.070 0.000 1.148 72 P CA 1.313 64.225 63.100 -0.312 0.000 0.828 72 P CB 0.167 31.707 31.700 -0.266 0.000 0.783 73 E N -0.921 119.299 120.200 0.034 0.000 2.511 73 E HA 0.095 4.697 4.350 0.420 0.000 0.196 73 E C 1.336 177.994 176.600 0.096 0.000 1.066 73 E CA 0.492 56.934 56.400 0.070 0.000 0.871 73 E CB -0.392 29.333 29.700 0.042 0.000 0.863 73 E HN 0.154 nan 8.360 nan 0.000 0.520 74 A N 1.218 124.120 122.820 0.136 0.000 2.303 74 A HA 0.185 4.757 4.320 0.420 0.000 0.217 74 A C 0.806 178.530 177.584 0.234 0.000 1.205 74 A CA -0.302 51.855 52.037 0.200 0.000 0.875 74 A CB 0.198 19.372 19.000 0.290 0.000 0.910 74 A HN 0.115 nan 8.150 nan 0.000 0.501 75 I N 1.034 121.738 120.570 0.222 0.000 2.436 75 I HA 0.163 4.585 4.170 0.420 0.000 0.289 75 I C 1.496 177.637 176.117 0.040 0.000 1.083 75 I CA 0.107 61.517 61.300 0.183 0.000 1.372 75 I CB 0.380 38.555 38.000 0.292 0.000 1.408 75 I HN 0.242 nan 8.210 nan 0.000 0.516 76 A N 5.494 128.280 122.820 -0.056 0.000 1.970 76 A HA 0.390 4.962 4.320 0.420 0.000 0.216 76 A C 1.087 178.582 177.584 -0.147 0.000 1.170 76 A CA 1.050 53.025 52.037 -0.104 0.000 0.645 76 A CB -0.074 18.835 19.000 -0.152 0.000 0.816 76 A HN 0.809 nan 8.150 nan 0.000 0.447 77 G N -1.662 107.029 108.800 -0.181 0.000 2.646 77 G HA2 0.521 4.733 3.960 0.420 0.000 0.291 77 G HA3 0.521 4.733 3.960 0.420 0.000 0.291 77 G C -1.462 173.367 174.900 -0.117 0.000 1.445 77 G CA -0.607 44.398 45.100 -0.159 0.000 0.814 77 G HN 0.115 nan 8.290 nan 0.000 0.495 78 I N 1.063 121.567 120.570 -0.109 0.000 2.418 78 I HA 0.511 4.934 4.170 0.420 0.000 0.287 78 I C 0.565 176.681 176.117 -0.002 0.000 1.008 78 I CA -0.755 60.507 61.300 -0.063 0.000 1.104 78 I CB 2.173 40.085 38.000 -0.147 0.000 1.264 78 I HN 0.608 nan 8.210 nan 0.000 0.438 79 G N 7.210 116.034 108.800 0.041 0.000 2.343 79 G HA2 0.734 4.947 3.960 0.420 0.000 0.319 79 G HA3 0.734 4.947 3.960 0.420 0.000 0.319 79 G C -0.714 174.211 174.900 0.043 0.000 1.126 79 G CA -0.401 44.731 45.100 0.053 0.000 0.889 79 G HN 0.490 nan 8.290 nan 0.000 0.457 80 I N 1.519 122.101 120.570 0.020 0.000 2.389 80 I HA 0.329 4.751 4.170 0.420 0.000 0.288 80 I C 0.008 176.127 176.117 0.004 0.000 0.999 80 I CA -0.456 60.850 61.300 0.011 0.000 1.129 80 I CB 2.310 40.298 38.000 -0.021 0.000 1.288 80 I HN 0.376 nan 8.210 nan 0.000 0.444 81 T N 6.262 120.833 114.554 0.028 0.000 2.887 81 T HA 0.571 5.173 4.350 0.420 0.000 0.288 81 T C -0.917 173.812 174.700 0.049 0.000 1.021 81 T CA -0.617 61.499 62.100 0.028 0.000 1.000 81 T CB 1.067 69.955 68.868 0.034 0.000 1.034 81 T HN 0.822 nan 8.240 nan 0.000 0.467 82 N N 2.137 120.865 118.700 0.046 0.000 2.732 82 N HA 0.242 5.234 4.740 0.420 0.000 0.259 82 N C -1.408 174.146 175.510 0.074 0.000 1.402 82 N CA -0.905 52.193 53.050 0.080 0.000 0.829 82 N CB 1.317 39.856 38.487 0.087 0.000 1.495 82 N HN 0.720 nan 8.380 nan 0.000 0.511 83 Q N 0.594 120.478 119.800 0.141 0.000 2.286 83 Q HA 0.340 4.933 4.340 0.420 0.000 0.267 83 Q C -0.317 175.741 176.000 0.096 0.000 1.028 83 Q CA -0.265 55.624 55.803 0.144 0.000 0.901 83 Q CB 0.931 29.900 28.738 0.385 0.000 1.183 83 Q HN 0.353 nan 8.270 nan 0.000 0.392 84 R N 2.039 122.503 120.500 -0.060 0.000 2.738 84 R HA 0.067 4.659 4.340 0.420 0.000 0.275 84 R C 0.084 176.427 176.300 0.072 0.000 1.121 84 R CA -0.177 55.909 56.100 -0.024 0.000 1.207 84 R CB 0.237 30.471 30.300 -0.109 0.000 1.141 84 R HN 0.883 nan 8.270 nan 0.000 0.571 85 E N -1.549 118.712 120.200 0.102 0.000 5.003 85 E HA -0.247 4.355 4.350 0.420 0.000 0.166 85 E C -0.366 176.376 176.600 0.236 0.000 1.244 85 E CA 2.307 58.807 56.400 0.166 0.000 2.281 85 E CB -1.590 28.179 29.700 0.114 0.000 1.825 85 E HN 0.714 nan 8.360 nan 0.000 0.420 86 T N 2.695 117.424 114.554 0.292 0.000 2.656 86 T HA 0.074 4.676 4.350 0.420 0.000 0.258 86 T C 0.130 174.940 174.700 0.184 0.000 1.020 86 T CA 1.207 63.444 62.100 0.229 0.000 1.191 86 T CB 0.102 69.127 68.868 0.261 0.000 1.004 86 T HN 0.173 nan 8.240 nan 0.000 0.498 87 T N 3.691 118.345 114.554 0.167 0.000 2.928 87 T HA 0.617 5.219 4.350 0.420 0.000 0.284 87 T C -0.017 174.762 174.700 0.132 0.000 1.008 87 T CA -0.679 61.566 62.100 0.242 0.000 1.057 87 T CB 1.233 70.284 68.868 0.305 0.000 1.018 87 T HN 0.389 nan 8.240 nan 0.000 0.493 88 V N 1.844 121.855 119.914 0.163 0.000 2.888 88 V HA 0.654 5.026 4.120 0.420 0.000 0.309 88 V C -0.913 175.330 176.094 0.249 0.000 1.114 88 V CA -0.850 61.478 62.300 0.047 0.000 0.940 88 V CB 2.278 33.954 31.823 -0.246 0.000 1.021 88 V HN 0.678 nan 8.190 nan 0.000 0.426 89 V N 3.372 123.397 119.914 0.186 0.000 2.569 89 V HA 0.667 5.040 4.120 0.420 0.000 0.301 89 V C -1.015 175.174 176.094 0.159 0.000 1.044 89 V CA -0.436 61.954 62.300 0.148 0.000 0.874 89 V CB 1.671 33.538 31.823 0.075 0.000 1.002 89 V HN 1.079 nan 8.190 nan 0.000 0.424 90 W N 2.712 123.893 121.300 -0.200 0.000 3.032 90 W HA 0.708 5.626 4.660 0.429 0.000 0.341 90 W C -0.951 175.455 176.519 -0.189 0.000 1.202 90 W CA -0.849 56.371 57.345 -0.208 0.000 1.132 90 W CB 0.915 30.220 29.460 -0.259 0.000 1.465 90 W HN 0.478 nan 8.180 nan 0.000 0.576 91 D N 1.853 122.285 120.400 0.054 0.000 2.312 91 D HA 0.036 4.928 4.640 0.420 0.000 0.252 91 D C 0.990 177.303 176.300 0.021 0.000 1.150 91 D CA -0.011 53.983 54.000 -0.012 0.000 0.870 91 D CB 1.597 42.443 40.800 0.077 0.000 1.153 91 D HN 0.668 nan 8.370 nan 0.000 0.457 92 K N 1.597 121.950 120.400 -0.078 0.000 2.296 92 K HA -0.036 4.537 4.320 0.420 0.000 0.200 92 K C 1.298 178.068 176.600 0.283 0.000 1.048 92 K CA 0.621 56.963 56.287 0.091 0.000 0.966 92 K CB 0.101 32.602 32.500 0.002 0.000 0.754 92 K HN 0.180 nan 8.250 nan 0.000 0.466 93 T N 1.408 116.065 114.554 0.172 0.000 2.735 93 T HA -0.116 4.486 4.350 0.420 0.000 0.256 93 T C 2.120 176.943 174.700 0.203 0.000 1.042 93 T CA 2.035 64.234 62.100 0.164 0.000 1.147 93 T CB -0.321 68.606 68.868 0.097 0.000 0.865 93 T HN 0.596 nan 8.240 nan 0.000 0.421 94 T N -1.022 113.645 114.554 0.188 0.000 2.896 94 T HA 0.284 4.886 4.350 0.420 0.000 0.263 94 T C 1.998 176.869 174.700 0.285 0.000 1.050 94 T CA 1.381 63.596 62.100 0.192 0.000 1.140 94 T CB -0.470 68.485 68.868 0.145 0.000 0.877 94 T HN 0.602 nan 8.240 nan 0.000 0.457 95 G N 0.605 109.632 108.800 0.379 0.000 2.217 95 G HA2 -0.222 3.990 3.960 0.420 0.000 0.246 95 G HA3 -0.222 3.990 3.960 0.420 0.000 0.246 95 G C 0.077 175.187 174.900 0.350 0.000 0.990 95 G CA -0.010 45.391 45.100 0.501 0.000 0.627 95 G HN 0.650 nan 8.290 nan 0.000 0.522 96 Q N 1.277 121.237 119.800 0.266 0.000 2.337 96 Q HA 0.338 4.931 4.340 0.420 0.000 0.270 96 Q C -2.272 173.832 176.000 0.174 0.000 1.002 96 Q CA -1.143 54.780 55.803 0.200 0.000 0.888 96 Q CB 0.804 29.629 28.738 0.145 0.000 1.222 96 Q HN 0.281 nan 8.270 nan 0.000 0.400 97 P HA 0.058 nan 4.420 nan 0.000 0.271 97 P C 0.785 178.110 177.300 0.041 0.000 1.218 97 P CA -0.006 63.101 63.100 0.012 0.000 0.780 97 P CB 0.406 32.005 31.700 -0.169 0.000 0.901 98 I N -0.375 120.221 120.570 0.043 0.000 2.761 98 I HA 0.324 4.746 4.170 0.420 0.000 0.261 98 I C 0.536 176.671 176.117 0.031 0.000 1.198 98 I CA 0.688 62.008 61.300 0.034 0.000 1.482 98 I CB -0.080 37.934 38.000 0.023 0.000 1.100 98 I HN 0.218 nan 8.210 nan 0.000 0.445 99 A N 0.563 123.397 122.820 0.023 0.000 2.522 99 A HA 0.392 4.964 4.320 0.420 0.000 0.291 99 A C -1.008 176.575 177.584 -0.002 0.000 1.039 99 A CA -0.877 51.178 52.037 0.030 0.000 0.643 99 A CB 0.158 19.209 19.000 0.085 0.000 1.310 99 A HN 0.174 nan 8.150 nan 0.000 0.436 100 N N 0.649 119.345 118.700 -0.008 0.000 2.329 100 N HA 0.346 5.338 4.740 0.420 0.000 0.237 100 N C 0.445 175.935 175.510 -0.033 0.000 1.258 100 N CA 0.968 54.003 53.050 -0.025 0.000 0.866 100 N CB 0.465 38.934 38.487 -0.030 0.000 1.102 100 N HN 1.069 nan 8.380 nan 0.000 0.440 101 A N 1.295 124.093 122.820 -0.038 0.000 2.388 101 A HA 0.345 4.917 4.320 0.420 0.000 0.257 101 A C 0.117 177.653 177.584 -0.080 0.000 1.095 101 A CA -0.323 51.683 52.037 -0.051 0.000 0.791 101 A CB -0.026 18.947 19.000 -0.045 0.000 1.029 101 A HN 0.512 nan 8.150 nan 0.000 0.489 102 I N 2.632 123.139 120.570 -0.106 0.000 2.312 102 I HA 0.209 4.631 4.170 0.420 0.000 0.291 102 I C 0.353 176.380 176.117 -0.150 0.000 1.031 102 I CA 0.257 61.433 61.300 -0.205 0.000 1.293 102 I CB 1.083 38.918 38.000 -0.276 0.000 1.403 102 I HN 0.382 nan 8.210 nan 0.000 0.484 103 V N 6.393 126.159 119.914 -0.246 0.000 3.051 103 V HA 0.004 4.376 4.120 0.420 0.000 0.306 103 V C 1.299 177.324 176.094 -0.116 0.000 1.083 103 V CA -0.432 61.714 62.300 -0.257 0.000 1.104 103 V CB 0.700 32.182 31.823 -0.568 0.000 1.027 103 V HN 0.952 nan 8.190 nan 0.000 0.483 104 W N 0.793 122.112 121.300 0.033 0.000 2.611 104 W HA -0.079 4.832 4.660 0.418 0.000 0.251 104 W C 1.154 177.729 176.519 0.093 0.000 1.265 104 W CA 0.523 57.957 57.345 0.149 0.000 1.295 104 W CB -0.598 29.058 29.460 0.328 0.000 1.129 104 W HN 0.657 nan 8.180 nan 0.000 0.630 105 Q N 1.116 120.561 119.800 -0.592 0.000 2.331 105 Q HA -0.011 4.581 4.340 0.420 0.000 0.203 105 Q C 1.272 177.102 176.000 -0.283 0.000 0.944 105 Q CA 0.412 55.860 55.803 -0.592 0.000 0.892 105 Q CB 0.098 28.375 28.738 -0.768 0.000 0.983 105 Q HN 0.026 nan 8.270 nan 0.000 0.482 106 S N 0.301 115.854 115.700 -0.245 0.000 2.572 106 S HA 0.077 4.799 4.470 0.420 0.000 0.279 106 S C 0.725 175.200 174.600 -0.208 0.000 1.341 106 S CA -0.084 57.985 58.200 -0.218 0.000 1.043 106 S CB 0.466 63.471 63.200 -0.326 0.000 0.887 106 S HN 0.214 nan 8.310 nan 0.000 0.516 107 R N 2.036 122.424 120.500 -0.187 0.000 2.543 107 R HA 0.072 4.664 4.340 0.420 0.000 0.323 107 R C 1.621 177.793 176.300 -0.213 0.000 1.002 107 R CA -0.026 55.994 56.100 -0.132 0.000 1.106 107 R CB 0.058 30.349 30.300 -0.015 0.000 1.280 107 R HN 0.847 nan 8.270 nan 0.000 0.549 108 Q N 0.541 119.978 119.800 -0.604 0.000 2.364 108 Q HA -0.060 4.533 4.340 0.420 0.000 0.207 108 Q C 0.981 176.657 176.000 -0.540 0.000 0.970 108 Q CA 1.734 56.948 55.803 -0.982 0.000 0.888 108 Q CB 0.009 27.317 28.738 -2.384 0.000 0.951 108 Q HN 0.095 nan 8.270 nan 0.000 0.469 109 S N -0.827 114.648 115.700 -0.375 0.000 2.582 109 S HA 0.183 4.905 4.470 0.420 0.000 0.234 109 S C 1.432 176.051 174.600 0.031 0.000 0.961 109 S CA 0.030 58.201 58.200 -0.048 0.000 0.953 109 S CB 0.809 63.974 63.200 -0.058 0.000 0.800 109 S HN 0.283 nan 8.310 nan 0.000 0.471 110 S N 3.183 118.888 115.700 0.009 0.000 2.399 110 S HA 0.032 4.755 4.470 0.420 0.000 0.231 110 S C -0.247 174.402 174.600 0.082 0.000 1.022 110 S CA 1.303 59.532 58.200 0.048 0.000 0.983 110 S CB -0.755 62.474 63.200 0.047 0.000 0.803 110 S HN 0.641 nan 8.310 nan 0.000 0.480 111 P HA 0.002 nan 4.420 nan 0.000 0.219 111 P C 1.410 178.764 177.300 0.090 0.000 1.150 111 P CA 0.898 64.057 63.100 0.099 0.000 0.814 111 P CB -0.189 31.583 31.700 0.119 0.000 0.787 112 I N -0.064 120.568 120.570 0.103 0.000 2.315 112 I HA -0.182 4.240 4.170 0.420 0.000 0.248 112 I C 2.579 178.747 176.117 0.085 0.000 1.117 112 I CA 1.280 62.633 61.300 0.088 0.000 1.404 112 I CB -0.723 37.336 38.000 0.098 0.000 1.071 112 I HN -0.078 nan 8.210 nan 0.000 0.419 113 A N 0.635 123.510 122.820 0.091 0.000 1.854 113 A HA -0.200 4.372 4.320 0.420 0.000 0.214 113 A C 2.011 179.652 177.584 0.095 0.000 1.192 113 A CA 1.646 53.743 52.037 0.100 0.000 0.611 113 A CB -0.581 18.485 19.000 0.110 0.000 0.832 113 A HN 0.315 nan 8.150 nan 0.000 0.442 114 D N -0.668 119.783 120.400 0.085 0.000 2.149 114 D HA -0.221 4.671 4.640 0.420 0.000 0.194 114 D C 2.022 178.362 176.300 0.066 0.000 1.001 114 D CA 1.949 55.993 54.000 0.073 0.000 0.849 114 D CB -0.237 40.601 40.800 0.064 0.000 0.939 114 D HN 0.539 nan 8.370 nan 0.000 0.449 115 Q N 0.884 120.724 119.800 0.067 0.000 1.948 115 Q HA -0.126 4.467 4.340 0.420 0.000 0.205 115 Q C 2.440 178.487 176.000 0.078 0.000 0.992 115 Q CA 1.262 57.102 55.803 0.061 0.000 0.849 115 Q CB -0.661 28.113 28.738 0.060 0.000 0.918 115 Q HN 0.288 nan 8.270 nan 0.000 0.421 116 L N 0.347 121.637 121.223 0.112 0.000 2.137 116 L HA -0.259 4.333 4.340 0.420 0.000 0.213 116 L C 2.520 179.477 176.870 0.145 0.000 1.085 116 L CA 1.390 56.340 54.840 0.183 0.000 0.760 116 L CB -0.619 41.535 42.059 0.159 0.000 0.893 116 L HN 0.208 nan 8.230 nan 0.000 0.434 117 K N 0.058 120.517 120.400 0.099 0.000 2.217 117 K HA -0.039 4.533 4.320 0.420 0.000 0.202 117 K C 1.605 178.226 176.600 0.036 0.000 1.051 117 K CA 0.934 57.264 56.287 0.073 0.000 0.952 117 K CB 0.090 32.634 32.500 0.074 0.000 0.736 117 K HN 0.234 nan 8.250 nan 0.000 0.453 118 V N 0.594 120.523 119.914 0.025 0.000 3.633 118 V HA -0.022 4.350 4.120 0.420 0.000 0.283 118 V C 0.621 176.692 176.094 -0.038 0.000 1.305 118 V CA 0.620 62.920 62.300 -0.000 0.000 1.153 118 V CB 0.005 31.832 31.823 0.008 0.000 0.950 118 V HN 0.112 nan 8.190 nan 0.000 0.432 119 D N 0.761 121.115 120.400 -0.076 0.000 2.538 119 D HA 0.302 5.194 4.640 0.420 0.000 0.231 119 D C 1.622 177.716 176.300 -0.344 0.000 1.229 119 D CA 0.470 54.344 54.000 -0.211 0.000 0.828 119 D CB 0.006 40.656 40.800 -0.252 0.000 1.035 119 D HN 0.288 nan 8.370 nan 0.000 0.495 120 G N 1.333 110.037 108.800 -0.161 0.000 2.296 120 G HA2 -0.334 3.878 3.960 0.420 0.000 0.282 120 G HA3 -0.334 3.878 3.960 0.420 0.000 0.282 120 G C 0.852 175.705 174.900 -0.079 0.000 1.014 120 G CA 0.457 45.491 45.100 -0.110 0.000 0.812 120 G HN 0.496 nan 8.290 nan 0.000 0.508 121 H N -0.381 118.697 119.070 0.014 0.000 2.539 121 H HA 0.101 4.916 4.556 0.433 0.000 0.267 121 H C 2.500 177.839 175.328 0.018 0.000 0.982 121 H CA 1.164 57.221 56.048 0.015 0.000 1.146 121 H CB 0.029 29.801 29.762 0.017 0.000 1.382 121 H HN 0.432 nan 8.280 nan 0.000 0.577 122 T N 0.911 115.536 114.554 0.118 0.000 2.674 122 T HA -0.132 4.470 4.350 0.420 0.000 0.265 122 T C 1.813 176.557 174.700 0.074 0.000 1.039 122 T CA 1.199 63.340 62.100 0.070 0.000 1.150 122 T CB 0.195 69.076 68.868 0.021 0.000 0.864 122 T HN 0.436 nan 8.240 nan 0.000 0.427 123 E N 1.423 121.661 120.200 0.064 0.000 2.035 123 E HA -0.212 4.390 4.350 0.420 0.000 0.204 123 E C 2.172 178.829 176.600 0.095 0.000 1.025 123 E CA 1.152 57.597 56.400 0.074 0.000 0.835 123 E CB -0.693 29.038 29.700 0.052 0.000 0.764 123 E HN 0.455 nan 8.360 nan 0.000 0.457 124 M N 0.829 120.481 119.600 0.087 0.000 2.443 124 M HA -0.222 4.511 4.480 0.420 0.000 0.267 124 M C 2.526 178.844 176.300 0.031 0.000 1.069 124 M CA 1.742 57.078 55.300 0.061 0.000 1.085 124 M CB -0.536 32.114 32.600 0.084 0.000 1.243 124 M HN 0.044 nan 8.290 nan 0.000 0.464 125 I N -0.100 120.487 120.570 0.028 0.000 2.227 125 I HA -0.409 4.013 4.170 0.420 0.000 0.250 125 I C 2.526 178.640 176.117 -0.006 0.000 1.087 125 I CA 2.010 63.306 61.300 -0.007 0.000 1.352 125 I CB -0.839 37.164 38.000 0.005 0.000 1.043 125 I HN 0.573 nan 8.210 nan 0.000 0.425 126 H N 1.177 120.208 119.070 -0.066 0.000 2.293 126 H HA -0.176 4.633 4.556 0.421 0.000 0.300 126 H C 2.035 177.302 175.328 -0.101 0.000 1.082 126 H CA 2.198 58.194 56.048 -0.086 0.000 1.308 126 H CB -0.166 29.561 29.762 -0.059 0.000 1.375 126 H HN 0.344 nan 8.280 nan 0.000 0.495 127 E N 0.535 120.646 120.200 -0.149 0.000 2.055 127 E HA -0.271 4.331 4.350 0.420 0.000 0.209 127 E C 2.136 178.538 176.600 -0.331 0.000 1.036 127 E CA 2.066 58.346 56.400 -0.198 0.000 0.849 127 E CB -0.166 29.498 29.700 -0.060 0.000 0.767 127 E HN 0.700 nan 8.360 nan 0.000 0.461 128 K N 0.270 120.513 120.400 -0.260 0.000 2.288 128 K HA -0.048 4.524 4.320 0.420 0.000 0.201 128 K C 2.073 178.454 176.600 -0.365 0.000 1.048 128 K CA 1.724 57.817 56.287 -0.323 0.000 0.956 128 K CB -0.063 32.329 32.500 -0.181 0.000 0.746 128 K HN 0.246 nan 8.250 nan 0.000 0.461 129 T N -3.934 110.443 114.554 -0.295 0.000 3.026 129 T HA 0.283 4.886 4.350 0.420 0.000 0.245 129 T C 1.582 176.128 174.700 -0.257 0.000 1.004 129 T CA 0.518 62.478 62.100 -0.233 0.000 1.069 129 T CB 0.408 69.169 68.868 -0.178 0.000 1.005 129 T HN 0.372 nan 8.240 nan 0.000 0.472 130 G N 1.442 110.049 108.800 -0.323 0.000 2.157 130 G HA2 -0.141 4.071 3.960 0.420 0.000 0.239 130 G HA3 -0.141 4.071 3.960 0.420 0.000 0.239 130 G C -0.162 174.694 174.900 -0.074 0.000 0.982 130 G CA 0.231 45.148 45.100 -0.305 0.000 0.650 130 G HN 0.684 nan 8.290 nan 0.000 0.527 131 L N 0.448 121.609 121.223 -0.102 0.000 2.322 131 L HA 0.821 5.413 4.340 0.420 0.000 0.269 131 L C 1.169 178.004 176.870 -0.059 0.000 1.012 131 L CA -1.478 53.238 54.840 -0.207 0.000 0.815 131 L CB 1.789 43.371 42.059 -0.795 0.000 1.295 131 L HN 0.196 nan 8.230 nan 0.000 0.438 132 V N -1.094 118.766 119.914 -0.090 0.000 3.170 132 V HA 0.452 4.824 4.120 0.420 0.000 0.309 132 V C 0.115 176.289 176.094 0.132 0.000 1.071 132 V CA -0.726 61.524 62.300 -0.084 0.000 1.063 132 V CB 1.227 32.843 31.823 -0.344 0.000 1.123 132 V HN 0.500 nan 8.190 nan 0.000 0.464 133 I N 1.760 122.404 120.570 0.124 0.000 2.395 133 I HA 0.584 5.006 4.170 0.420 0.000 0.289 133 I C -0.248 176.031 176.117 0.270 0.000 1.023 133 I CA 0.553 61.978 61.300 0.209 0.000 1.350 133 I CB 0.950 39.033 38.000 0.138 0.000 1.409 133 I HN 0.933 nan 8.210 nan 0.000 0.507 134 D N 3.170 123.771 120.400 0.335 0.000 2.728 134 D HA 0.367 5.259 4.640 0.420 0.000 0.249 134 D C 0.005 176.400 176.300 0.157 0.000 1.225 134 D CA -0.450 53.692 54.000 0.237 0.000 0.748 134 D CB 1.375 42.338 40.800 0.272 0.000 1.326 134 D HN 0.449 nan 8.370 nan 0.000 0.426 135 A N 1.211 124.081 122.820 0.084 0.000 2.209 135 A HA -0.059 4.513 4.320 0.420 0.000 0.212 135 A C 1.497 179.094 177.584 0.022 0.000 1.158 135 A CA 0.857 52.915 52.037 0.036 0.000 0.742 135 A CB -0.675 18.316 19.000 -0.015 0.000 0.790 135 A HN 0.591 nan 8.150 nan 0.000 0.472 136 Y N 0.368 120.526 120.300 -0.237 0.000 2.181 136 Y HA -0.031 4.776 4.550 0.428 0.000 0.288 136 Y C 0.162 175.900 175.900 -0.269 0.000 1.146 136 Y CA -0.130 57.758 58.100 -0.354 0.000 1.164 136 Y CB -0.628 37.461 38.460 -0.618 0.000 0.982 136 Y HN 0.228 nan 8.280 nan 0.000 0.515 137 F N 0.069 120.049 119.950 0.050 0.000 2.382 137 F HA 0.218 5.000 4.527 0.425 0.000 0.331 137 F C 1.912 177.726 175.800 0.024 0.000 1.121 137 F CA 0.139 58.102 58.000 -0.061 0.000 1.183 137 F CB 0.300 39.282 39.000 -0.029 0.000 1.207 137 F HN -0.275 nan 8.300 nan 0.000 0.555 138 S N 1.036 116.882 115.700 0.242 0.000 2.402 138 S HA -0.267 4.455 4.470 0.420 0.000 0.233 138 S C 2.242 176.870 174.600 0.046 0.000 1.030 138 S CA 1.254 59.564 58.200 0.184 0.000 1.003 138 S CB -0.541 62.853 63.200 0.324 0.000 0.813 138 S HN 0.751 nan 8.310 nan 0.000 0.477 139 A N 2.081 124.933 122.820 0.053 0.000 1.859 139 A HA -0.222 4.351 4.320 0.420 0.000 0.217 139 A C 2.515 180.080 177.584 -0.031 0.000 1.198 139 A CA 2.570 54.584 52.037 -0.038 0.000 0.629 139 A CB -1.780 17.231 19.000 0.018 0.000 0.830 139 A HN 0.655 nan 8.150 nan 0.000 0.446 140 T N -1.626 112.953 114.554 0.042 0.000 2.881 140 T HA -0.135 4.467 4.350 0.420 0.000 0.270 140 T C 1.666 176.400 174.700 0.057 0.000 1.068 140 T CA 1.648 63.780 62.100 0.052 0.000 1.131 140 T CB -0.338 68.576 68.868 0.078 0.000 0.871 140 T HN 0.604 nan 8.240 nan 0.000 0.479 141 K N 0.758 121.175 120.400 0.027 0.000 2.155 141 K HA 0.096 4.668 4.320 0.420 0.000 0.203 141 K C 2.346 178.978 176.600 0.054 0.000 1.052 141 K CA 0.809 57.110 56.287 0.024 0.000 0.948 141 K CB -0.346 32.154 32.500 -0.001 0.000 0.728 141 K HN 0.208 nan 8.250 nan 0.000 0.448 142 V N 1.463 121.343 119.914 -0.056 0.000 2.295 142 V HA -0.236 4.137 4.120 0.420 0.000 0.246 142 V C 2.387 178.446 176.094 -0.058 0.000 1.049 142 V CA 1.724 63.939 62.300 -0.141 0.000 1.024 142 V CB -0.438 31.136 31.823 -0.414 0.000 0.648 142 V HN 0.218 nan 8.190 nan 0.000 0.447 143 R N -0.565 119.910 120.500 -0.041 0.000 2.080 143 R HA -0.233 4.360 4.340 0.420 0.000 0.236 143 R C 1.967 178.281 176.300 0.024 0.000 1.137 143 R CA 2.273 58.359 56.100 -0.023 0.000 0.943 143 R CB -1.123 29.172 30.300 -0.010 0.000 0.846 143 R HN 0.567 nan 8.270 nan 0.000 0.431 144 W N 0.739 121.984 121.300 -0.091 0.000 2.290 144 W HA -0.296 4.613 4.660 0.414 0.000 0.328 144 W C 1.787 178.254 176.519 -0.086 0.000 1.272 144 W CA 2.451 59.739 57.345 -0.095 0.000 1.262 144 W CB -0.536 28.843 29.460 -0.135 0.000 1.151 144 W HN 0.173 nan 8.180 nan 0.000 0.473 145 L N -0.047 121.358 121.223 0.303 0.000 2.079 145 L HA -0.257 4.335 4.340 0.420 0.000 0.210 145 L C 2.236 179.077 176.870 -0.048 0.000 1.081 145 L CA 1.178 56.123 54.840 0.175 0.000 0.752 145 L CB -0.855 41.312 42.059 0.179 0.000 0.896 145 L HN 0.102 nan 8.230 nan 0.000 0.433 146 L N -0.924 120.257 121.223 -0.070 0.000 2.599 146 L HA -0.043 4.549 4.340 0.420 0.000 0.230 146 L C 0.943 177.727 176.870 -0.143 0.000 1.141 146 L CA 0.212 54.993 54.840 -0.099 0.000 0.877 146 L CB -0.274 41.733 42.059 -0.087 0.000 1.009 146 L HN 0.212 nan 8.230 nan 0.000 0.447 147 D N -1.104 119.163 120.400 -0.222 0.000 2.454 147 D HA 0.010 4.902 4.640 0.420 0.000 0.219 147 D C 1.457 177.542 176.300 -0.359 0.000 1.081 147 D CA 0.382 54.225 54.000 -0.261 0.000 0.867 147 D CB 0.351 40.987 40.800 -0.274 0.000 1.054 147 D HN 0.118 nan 8.370 nan 0.000 0.500 148 N N -0.070 118.320 118.700 -0.517 0.000 2.181 148 N HA 0.085 5.078 4.740 0.420 0.000 0.207 148 N C -0.299 175.024 175.510 -0.312 0.000 1.182 148 N CA 0.062 52.774 53.050 -0.564 0.000 0.893 148 N CB 1.913 39.654 38.487 -1.244 0.000 1.032 148 N HN 0.079 nan 8.380 nan 0.000 0.513 149 I N 3.111 123.555 120.570 -0.210 0.000 2.339 149 I HA 0.101 4.523 4.170 0.420 0.000 0.290 149 I C 0.330 176.400 176.117 -0.078 0.000 0.994 149 I CA -0.840 60.403 61.300 -0.094 0.000 1.191 149 I CB 1.141 39.119 38.000 -0.038 0.000 1.343 149 I HN -0.032 nan 8.210 nan 0.000 0.458 150 E N 5.436 125.603 120.200 -0.055 0.000 2.351 150 E HA 0.320 4.922 4.350 0.420 0.000 0.266 150 E C 0.935 177.514 176.600 -0.035 0.000 1.031 150 E CA 0.286 56.659 56.400 -0.045 0.000 0.911 150 E CB 0.761 30.442 29.700 -0.032 0.000 0.986 150 E HN 0.911 nan 8.360 nan 0.000 0.446 151 G N 2.819 111.596 108.800 -0.039 0.000 2.349 151 G HA2 -0.367 3.846 3.960 0.420 0.000 0.213 151 G HA3 -0.367 3.846 3.960 0.420 0.000 0.213 151 G C 1.023 175.898 174.900 -0.040 0.000 1.044 151 G CA 0.513 45.593 45.100 -0.032 0.000 0.633 151 G HN 0.895 nan 8.290 nan 0.000 0.506 152 A N 0.602 123.394 122.820 -0.046 0.000 2.127 152 A HA -0.315 4.257 4.320 0.420 0.000 0.225 152 A C 2.182 179.730 177.584 -0.060 0.000 1.543 152 A CA 3.881 55.886 52.037 -0.054 0.000 0.873 152 A CB -1.218 17.744 19.000 -0.063 0.000 0.808 152 A HN 1.445 nan 8.150 nan 0.000 0.510 153 Q N -0.993 118.767 119.800 -0.067 0.000 2.156 153 Q HA -0.268 4.325 4.340 0.420 0.000 0.211 153 Q C 1.929 177.895 176.000 -0.057 0.000 0.995 153 Q CA 2.818 58.581 55.803 -0.066 0.000 0.877 153 Q CB -0.355 28.343 28.738 -0.066 0.000 0.920 153 Q HN 0.753 nan 8.270 nan 0.000 0.416 154 E N 0.317 120.488 120.200 -0.049 0.000 2.023 154 E HA -0.191 4.411 4.350 0.420 0.000 0.196 154 E C 1.475 178.051 176.600 -0.041 0.000 1.003 154 E CA 1.963 58.339 56.400 -0.041 0.000 0.809 154 E CB -0.141 29.538 29.700 -0.034 0.000 0.755 154 E HN 0.425 nan 8.360 nan 0.000 0.449 155 K N -0.527 119.847 120.400 -0.042 0.000 2.442 155 K HA 0.069 4.641 4.320 0.420 0.000 0.198 155 K C 1.649 178.213 176.600 -0.059 0.000 1.042 155 K CA 0.695 56.956 56.287 -0.044 0.000 0.958 155 K CB 0.069 32.545 32.500 -0.041 0.000 0.766 155 K HN 0.187 nan 8.250 nan 0.000 0.474 156 A N 1.000 123.781 122.820 -0.066 0.000 2.218 156 A HA -0.045 4.527 4.320 0.420 0.000 0.209 156 A C 1.211 178.754 177.584 -0.068 0.000 1.168 156 A CA 0.577 52.566 52.037 -0.080 0.000 0.804 156 A CB 0.074 19.022 19.000 -0.086 0.000 0.834 156 A HN 0.116 nan 8.150 nan 0.000 0.482 157 D N 1.548 121.915 120.400 -0.054 0.000 2.077 157 D HA -0.120 4.772 4.640 0.420 0.000 0.197 157 D C 0.553 176.830 176.300 -0.040 0.000 0.983 157 D CA 1.285 55.259 54.000 -0.045 0.000 0.841 157 D CB -0.448 40.330 40.800 -0.036 0.000 0.992 157 D HN 0.619 nan 8.370 nan 0.000 0.450 158 N N 1.107 119.786 118.700 -0.035 0.000 3.111 158 N HA 0.070 5.063 4.740 0.420 0.000 0.302 158 N C 0.691 176.181 175.510 -0.033 0.000 1.317 158 N CA 0.320 53.353 53.050 -0.028 0.000 1.151 158 N CB -0.314 38.161 38.487 -0.020 0.000 1.456 158 N HN 0.065 nan 8.380 nan 0.000 0.547 159 G N 1.002 109.776 108.800 -0.044 0.000 2.424 159 G HA2 -0.339 3.873 3.960 0.420 0.000 0.290 159 G HA3 -0.339 3.873 3.960 0.420 0.000 0.290 159 G C 0.590 175.451 174.900 -0.065 0.000 0.912 159 G CA 1.041 46.108 45.100 -0.055 0.000 1.142 159 G HN 0.708 nan 8.290 nan 0.000 0.501 160 E N -1.067 119.088 120.200 -0.076 0.000 2.389 160 E HA 0.265 4.867 4.350 0.420 0.000 0.199 160 E C 1.118 177.636 176.600 -0.137 0.000 0.978 160 E CA -0.156 56.197 56.400 -0.078 0.000 0.912 160 E CB 0.110 29.779 29.700 -0.050 0.000 0.907 160 E HN 0.551 nan 8.360 nan 0.000 0.494 161 L N 1.706 122.823 121.223 -0.177 0.000 2.334 161 L HA 0.492 5.085 4.340 0.420 0.000 0.273 161 L C -0.577 176.049 176.870 -0.408 0.000 1.013 161 L CA -0.996 53.678 54.840 -0.277 0.000 0.816 161 L CB 1.772 43.714 42.059 -0.195 0.000 1.278 161 L HN 0.082 nan 8.230 nan 0.000 0.431 162 L N 2.102 122.874 121.223 -0.752 0.000 2.346 162 L HA 0.507 5.099 4.340 0.420 0.000 0.274 162 L C -0.795 175.530 176.870 -0.908 0.000 1.007 162 L CA -0.523 53.731 54.840 -0.976 0.000 0.818 162 L CB 2.200 43.232 42.059 -1.712 0.000 1.284 162 L HN 0.370 nan 8.230 nan 0.000 0.424 163 F N 1.452 121.077 119.950 -0.542 0.000 2.470 163 F HA 0.892 5.660 4.527 0.402 0.000 0.329 163 F C 0.051 175.870 175.800 0.032 0.000 1.072 163 F CA -0.716 57.142 58.000 -0.238 0.000 0.989 163 F CB 2.028 40.931 39.000 -0.161 0.000 1.193 163 F HN 0.377 nan 8.300 nan 0.000 0.481 164 G N 1.961 110.157 108.800 -1.007 0.000 2.498 164 G HA2 0.431 4.644 3.960 0.420 0.000 0.301 164 G HA3 0.431 4.644 3.960 0.420 0.000 0.301 164 G C -1.023 173.644 174.900 -0.388 0.000 1.577 164 G CA -0.318 44.379 45.100 -0.670 0.000 0.868 164 G HN 0.927 nan 8.290 nan 0.000 0.599 165 T N 0.110 114.494 114.554 -0.284 0.000 2.715 165 T HA 0.333 4.935 4.350 0.420 0.000 0.320 165 T C 1.705 176.451 174.700 0.077 0.000 1.046 165 T CA -0.476 61.614 62.100 -0.017 0.000 0.983 165 T CB 0.569 69.460 68.868 0.038 0.000 1.183 165 T HN 0.222 nan 8.240 nan 0.000 0.522 166 I N 2.152 122.794 120.570 0.120 0.000 2.179 166 I HA -0.140 4.283 4.170 0.420 0.000 0.242 166 I C 2.578 178.795 176.117 0.167 0.000 1.088 166 I CA 1.655 63.065 61.300 0.183 0.000 1.357 166 I CB -1.494 36.616 38.000 0.184 0.000 1.051 166 I HN 0.839 nan 8.210 nan 0.000 0.409 167 D N -0.052 120.399 120.400 0.084 0.000 2.116 167 D HA -0.224 4.668 4.640 0.420 0.000 0.193 167 D C 2.114 178.422 176.300 0.013 0.000 0.998 167 D CA 1.806 55.817 54.000 0.019 0.000 0.836 167 D CB -0.614 40.160 40.800 -0.043 0.000 0.951 167 D HN 0.237 nan 8.370 nan 0.000 0.449 168 S N -0.500 115.230 115.700 0.050 0.000 2.368 168 S HA -0.164 4.558 4.470 0.420 0.000 0.225 168 S C 1.656 176.392 174.600 0.226 0.000 1.030 168 S CA 1.347 59.623 58.200 0.126 0.000 0.999 168 S CB -0.873 62.409 63.200 0.137 0.000 0.844 168 S HN 0.597 nan 8.310 nan 0.000 0.459 169 W N 1.602 122.865 121.300 -0.063 0.000 2.358 169 W HA -0.121 4.788 4.660 0.416 0.000 0.303 169 W C 1.577 177.963 176.519 -0.222 0.000 1.208 169 W CA 0.956 58.120 57.345 -0.303 0.000 1.274 169 W CB -0.380 28.882 29.460 -0.331 0.000 1.138 169 W HN 0.328 nan 8.180 nan 0.000 0.515 170 L N 0.366 121.475 121.223 -0.190 0.000 2.046 170 L HA -0.249 4.343 4.340 0.420 0.000 0.208 170 L C 2.441 179.131 176.870 -0.300 0.000 1.077 170 L CA 1.186 55.857 54.840 -0.282 0.000 0.747 170 L CB -1.326 40.727 42.059 -0.010 0.000 0.896 170 L HN -0.179 nan 8.230 nan 0.000 0.432 171 V N -1.216 118.607 119.914 -0.152 0.000 2.307 171 V HA -0.292 4.080 4.120 0.420 0.000 0.245 171 V C 2.083 178.093 176.094 -0.139 0.000 1.045 171 V CA 1.835 64.061 62.300 -0.124 0.000 1.024 171 V CB -0.631 31.145 31.823 -0.078 0.000 0.651 171 V HN 0.584 nan 8.190 nan 0.000 0.449 172 W N 0.919 122.074 121.300 -0.242 0.000 2.331 172 W HA -0.191 4.722 4.660 0.422 0.000 0.291 172 W C 2.469 178.696 176.519 -0.486 0.000 1.214 172 W CA 1.794 59.004 57.345 -0.225 0.000 1.228 172 W CB 0.047 29.443 29.460 -0.106 0.000 1.135 172 W HN 0.020 nan 8.180 nan 0.000 0.537 173 K N -0.219 119.806 120.400 -0.625 0.000 2.076 173 K HA -0.021 4.551 4.320 0.420 0.000 0.204 173 K C 2.038 178.169 176.600 -0.781 0.000 1.051 173 K CA 1.205 56.871 56.287 -1.035 0.000 0.949 173 K CB -1.005 30.319 32.500 -1.959 0.000 0.726 173 K HN 0.292 nan 8.250 nan 0.000 0.443 174 L N 1.062 121.969 121.223 -0.526 0.000 2.083 174 L HA -0.142 4.450 4.340 0.420 0.000 0.209 174 L C 2.242 178.970 176.870 -0.236 0.000 1.083 174 L CA 1.745 56.455 54.840 -0.217 0.000 0.752 174 L CB -0.634 41.385 42.059 -0.066 0.000 0.899 174 L HN 0.269 nan 8.230 nan 0.000 0.433 175 T N -5.116 109.267 114.554 -0.284 0.000 3.107 175 T HA -0.033 4.569 4.350 0.420 0.000 0.249 175 T C 0.720 175.209 174.700 -0.353 0.000 1.096 175 T CA 0.016 61.960 62.100 -0.259 0.000 1.012 175 T CB -0.031 68.722 68.868 -0.191 0.000 0.977 175 T HN 0.293 nan 8.240 nan 0.000 0.527 176 D N 1.381 121.494 120.400 -0.478 0.000 2.746 176 D HA -0.152 4.740 4.640 0.420 0.000 0.241 176 D C 1.107 176.964 176.300 -0.739 0.000 1.140 176 D CA 1.359 55.047 54.000 -0.520 0.000 0.707 176 D CB -1.695 38.972 40.800 -0.221 0.000 1.034 176 D HN 0.984 nan 8.370 nan 0.000 0.423 177 G N 0.808 108.769 108.800 -1.398 0.000 2.168 177 G HA2 -0.424 3.788 3.960 0.420 0.000 0.263 177 G HA3 -0.424 3.788 3.960 0.420 0.000 0.263 177 G C 0.769 175.316 174.900 -0.589 0.000 0.977 177 G CA 1.212 45.367 45.100 -1.576 0.000 0.659 177 G HN 0.638 nan 8.290 nan 0.000 0.533 178 Q N -0.676 118.873 119.800 -0.418 0.000 2.302 178 Q HA 0.377 4.969 4.340 0.420 0.000 0.202 178 Q C 0.469 176.429 176.000 -0.066 0.000 0.936 178 Q CA 1.227 56.929 55.803 -0.169 0.000 0.886 178 Q CB 0.286 28.945 28.738 -0.131 0.000 0.986 178 Q HN 0.532 nan 8.270 nan 0.000 0.487 179 V N 1.009 120.879 119.914 -0.074 0.000 2.709 179 V HA 0.259 4.631 4.120 0.420 0.000 0.308 179 V C -1.513 174.750 176.094 0.281 0.000 1.062 179 V CA -0.935 61.417 62.300 0.086 0.000 0.901 179 V CB 1.601 33.459 31.823 0.059 0.000 1.003 179 V HN 0.222 nan 8.190 nan 0.000 0.425 180 H N 3.018 122.223 119.070 0.224 0.000 2.854 180 H HA 0.763 5.571 4.556 0.420 0.000 0.275 180 H C -1.236 174.205 175.328 0.189 0.000 1.198 180 H CA -0.245 55.994 56.048 0.318 0.000 1.489 180 H CB 1.312 31.287 29.762 0.355 0.000 1.519 180 H HN 0.506 nan 8.280 nan 0.000 0.503 181 V N 3.725 123.651 119.914 0.020 0.000 3.130 181 V HA 0.797 5.170 4.120 0.420 0.000 0.310 181 V C -0.878 175.130 176.094 -0.143 0.000 1.158 181 V CA -0.058 62.192 62.300 -0.083 0.000 1.029 181 V CB 2.413 34.230 31.823 -0.009 0.000 1.057 181 V HN 0.777 nan 8.190 nan 0.000 0.436 182 T N 1.571 116.032 114.554 -0.155 0.000 2.696 182 T HA 0.641 5.243 4.350 0.420 0.000 0.291 182 T C -1.933 172.630 174.700 -0.228 0.000 1.095 182 T CA 0.095 62.093 62.100 -0.170 0.000 1.026 182 T CB 1.729 70.544 68.868 -0.088 0.000 1.390 182 T HN 1.085 nan 8.240 nan 0.000 0.513 183 D N -0.625 119.637 120.400 -0.230 0.000 2.477 183 D HA 0.420 5.312 4.640 0.420 0.000 0.234 183 D C 0.365 176.510 176.300 -0.259 0.000 1.048 183 D CA -0.682 53.161 54.000 -0.261 0.000 0.959 183 D CB 0.414 41.117 40.800 -0.161 0.000 1.408 183 D HN 0.397 nan 8.370 nan 0.000 0.496 184 Y N 0.387 120.569 120.300 -0.196 0.000 2.181 184 Y HA -0.233 4.562 4.550 0.408 0.000 0.284 184 Y C 2.684 178.461 175.900 -0.205 0.000 1.179 184 Y CA 1.729 59.674 58.100 -0.258 0.000 1.179 184 Y CB -1.022 37.347 38.460 -0.152 0.000 0.973 184 Y HN 0.555 nan 8.280 nan 0.000 0.519 185 S N -0.466 115.259 115.700 0.041 0.000 2.371 185 S HA -0.150 4.573 4.470 0.420 0.000 0.224 185 S C 1.828 176.421 174.600 -0.011 0.000 1.029 185 S CA 1.238 59.452 58.200 0.024 0.000 0.978 185 S CB -0.519 62.711 63.200 0.051 0.000 0.833 185 S HN 0.442 nan 8.310 nan 0.000 0.466 186 N N 2.195 120.872 118.700 -0.039 0.000 2.270 186 N HA 0.151 5.144 4.740 0.420 0.000 0.181 186 N C 1.962 177.469 175.510 -0.005 0.000 1.016 186 N CA 1.229 54.268 53.050 -0.018 0.000 0.870 186 N CB -0.603 37.869 38.487 -0.025 0.000 0.979 186 N HN 0.591 nan 8.380 nan 0.000 0.431 187 A N 1.037 123.787 122.820 -0.117 0.000 1.898 187 A HA -0.104 4.468 4.320 0.420 0.000 0.216 187 A C 2.251 179.780 177.584 -0.092 0.000 1.181 187 A CA 1.777 53.692 52.037 -0.203 0.000 0.620 187 A CB -0.707 17.787 19.000 -0.844 0.000 0.819 187 A HN 0.416 nan 8.150 nan 0.000 0.442 188 S N -0.651 114.998 115.700 -0.086 0.000 2.595 188 S HA -0.042 4.681 4.470 0.420 0.000 0.235 188 S C 1.375 175.990 174.600 0.024 0.000 0.974 188 S CA 0.727 58.952 58.200 0.041 0.000 0.942 188 S CB -0.268 62.962 63.200 0.049 0.000 0.766 188 S HN 0.569 nan 8.310 nan 0.000 0.536 189 R N 0.818 121.345 120.500 0.045 0.000 2.472 189 R HA 0.145 4.737 4.340 0.420 0.000 0.279 189 R C 1.394 177.774 176.300 0.132 0.000 0.953 189 R CA 0.870 57.001 56.100 0.052 0.000 1.088 189 R CB -0.054 30.287 30.300 0.069 0.000 1.197 189 R HN 0.719 nan 8.270 nan 0.000 0.536 190 T N -2.127 112.538 114.554 0.185 0.000 3.067 190 T HA 0.052 4.655 4.350 0.420 0.000 0.257 190 T C 1.309 176.117 174.700 0.180 0.000 1.105 190 T CA 0.231 62.492 62.100 0.269 0.000 1.104 190 T CB 0.104 69.242 68.868 0.450 0.000 0.925 190 T HN 0.240 nan 8.240 nan 0.000 0.498 191 M N -0.319 119.323 119.600 0.071 0.000 2.899 191 M HA -0.160 4.572 4.480 0.420 0.000 0.195 191 M C -0.389 175.956 176.300 0.075 0.000 0.603 191 M CA 0.777 56.066 55.300 -0.018 0.000 0.712 191 M CB -1.518 31.070 32.600 -0.020 0.000 2.569 191 M HN 0.398 nan 8.290 nan 0.000 0.406 192 L N -0.627 120.727 121.223 0.219 0.000 2.966 192 L HA 0.302 4.895 4.340 0.420 0.000 0.262 192 L C -0.094 177.103 176.870 0.545 0.000 1.165 192 L CA -0.264 54.751 54.840 0.292 0.000 0.978 192 L CB 0.599 42.792 42.059 0.224 0.000 1.337 192 L HN 0.378 nan 8.230 nan 0.000 0.563 193 Y N 1.179 121.630 120.300 0.251 0.000 2.341 193 Y HA 0.366 5.151 4.550 0.392 0.000 0.338 193 Y C 0.110 175.981 175.900 -0.049 0.000 0.965 193 Y CA -1.079 57.055 58.100 0.057 0.000 1.108 193 Y CB 1.183 39.532 38.460 -0.186 0.000 1.180 193 Y HN -0.091 nan 8.280 nan 0.000 0.458 194 N N 6.587 125.006 118.700 -0.469 0.000 2.401 194 N HA 0.062 5.054 4.740 0.420 0.000 0.255 194 N C 0.549 175.812 175.510 -0.411 0.000 1.110 194 N CA 0.071 52.891 53.050 -0.384 0.000 0.949 194 N CB 0.487 38.775 38.487 -0.331 0.000 1.110 194 N HN 0.880 nan 8.380 nan 0.000 0.490 195 I N 0.979 121.412 120.570 -0.229 0.000 3.749 195 I HA 0.127 4.549 4.170 0.420 0.000 0.314 195 I C 0.214 176.414 176.117 0.138 0.000 1.278 195 I CA 0.160 61.464 61.300 0.007 0.000 1.158 195 I CB -0.242 37.838 38.000 0.134 0.000 1.018 195 I HN 0.492 nan 8.210 nan 0.000 0.435 196 H N 0.398 119.415 119.070 -0.089 0.000 2.545 196 H HA 0.259 5.071 4.556 0.427 0.000 0.251 196 H C 1.383 176.648 175.328 -0.105 0.000 0.934 196 H CA -0.284 55.700 56.048 -0.105 0.000 1.116 196 H CB 0.486 30.162 29.762 -0.143 0.000 1.439 196 H HN 0.125 nan 8.280 nan 0.000 0.445 197 K N 0.845 121.234 120.400 -0.020 0.000 2.262 197 K HA 0.078 4.651 4.320 0.420 0.000 0.200 197 K C 0.051 176.576 176.600 -0.126 0.000 1.049 197 K CA 0.174 56.417 56.287 -0.073 0.000 0.979 197 K CB 0.621 33.062 32.500 -0.098 0.000 0.773 197 K HN 0.062 nan 8.250 nan 0.000 0.474 198 L N 1.593 122.679 121.223 -0.228 0.000 3.472 198 L HA -0.235 4.358 4.340 0.420 0.000 0.485 198 L C -0.384 176.239 176.870 -0.413 0.000 1.312 198 L CA 1.056 55.733 54.840 -0.272 0.000 0.869 198 L CB -1.775 40.261 42.059 -0.038 0.000 1.687 198 L HN 0.471 nan 8.230 nan 0.000 0.853 199 E N -2.461 117.238 120.200 -0.836 0.000 2.407 199 E HA 0.381 4.984 4.350 0.420 0.000 0.279 199 E C -0.969 175.292 176.600 -0.564 0.000 1.012 199 E CA -1.185 54.897 56.400 -0.530 0.000 0.800 199 E CB 0.617 30.214 29.700 -0.172 0.000 1.276 199 E HN 0.149 nan 8.360 nan 0.000 0.452 200 W N 2.673 123.930 121.300 -0.072 0.000 2.812 200 W HA 0.049 4.728 4.660 0.032 0.000 0.376 200 W C 0.519 177.005 176.519 -0.054 0.000 1.309 200 W CA -0.161 57.201 57.345 0.029 0.000 1.479 200 W CB 0.289 29.821 29.460 0.120 0.000 1.595 200 W HN 0.377 nan 8.180 nan 0.000 0.508 201 D N 3.229 123.713 120.400 0.139 0.000 2.520 201 D HA -0.142 4.750 4.640 0.420 0.000 0.243 201 D C 1.146 177.482 176.300 0.060 0.000 1.160 201 D CA 0.636 54.661 54.000 0.042 0.000 0.877 201 D CB 1.176 41.969 40.800 -0.013 0.000 1.150 201 D HN 0.418 nan 8.370 nan 0.000 0.494 202 Q N 3.434 123.253 119.800 0.032 0.000 2.123 202 Q HA -0.115 4.477 4.340 0.420 0.000 0.199 202 Q C 1.614 177.608 176.000 -0.010 0.000 0.966 202 Q CA 1.013 56.826 55.803 0.016 0.000 0.845 202 Q CB 0.128 28.875 28.738 0.015 0.000 0.907 202 Q HN 0.674 nan 8.270 nan 0.000 0.439 203 E N 0.449 120.637 120.200 -0.019 0.000 2.021 203 E HA -0.200 4.402 4.350 0.420 0.000 0.200 203 E C 2.067 178.631 176.600 -0.060 0.000 1.015 203 E CA 1.177 57.555 56.400 -0.037 0.000 0.824 203 E CB -0.159 29.517 29.700 -0.041 0.000 0.762 203 E HN 0.230 nan 8.360 nan 0.000 0.454 204 I N 1.429 121.959 120.570 -0.066 0.000 2.087 204 I HA -0.306 4.117 4.170 0.420 0.000 0.240 204 I C 2.571 178.644 176.117 -0.074 0.000 1.054 204 I CA 1.299 62.548 61.300 -0.085 0.000 1.311 204 I CB -1.394 36.575 38.000 -0.052 0.000 1.024 204 I HN 0.219 nan 8.210 nan 0.000 0.402 205 L N 0.587 121.780 121.223 -0.051 0.000 2.034 205 L HA -0.290 4.302 4.340 0.420 0.000 0.217 205 L C 2.331 179.158 176.870 -0.073 0.000 1.077 205 L CA 2.229 57.026 54.840 -0.071 0.000 0.769 205 L CB -1.396 40.629 42.059 -0.057 0.000 0.890 205 L HN 0.302 nan 8.230 nan 0.000 0.435 206 D N -0.781 119.586 120.400 -0.056 0.000 2.149 206 D HA -0.138 4.754 4.640 0.420 0.000 0.201 206 D C 2.096 178.364 176.300 -0.053 0.000 0.972 206 D CA 0.519 54.490 54.000 -0.049 0.000 0.835 206 D CB -0.146 40.634 40.800 -0.034 0.000 0.966 206 D HN 0.148 nan 8.370 nan 0.000 0.476 207 L N 0.349 121.531 121.223 -0.068 0.000 2.042 207 L HA -0.109 4.483 4.340 0.420 0.000 0.210 207 L C 1.588 178.420 176.870 -0.063 0.000 1.076 207 L CA 1.706 56.499 54.840 -0.079 0.000 0.749 207 L CB -0.442 41.517 42.059 -0.166 0.000 0.893 207 L HN 0.052 nan 8.230 nan 0.000 0.432 208 L N -0.742 120.437 121.223 -0.074 0.000 2.607 208 L HA 0.170 4.763 4.340 0.420 0.000 0.228 208 L C 0.656 177.484 176.870 -0.071 0.000 1.123 208 L CA 0.322 55.123 54.840 -0.066 0.000 0.890 208 L CB -0.459 41.553 42.059 -0.078 0.000 1.103 208 L HN 0.450 nan 8.230 nan 0.000 0.468 209 N N 1.246 119.905 118.700 -0.069 0.000 2.756 209 N HA -0.200 4.793 4.740 0.420 0.000 0.248 209 N C -0.665 174.792 175.510 -0.089 0.000 1.062 209 N CA 0.326 53.336 53.050 -0.068 0.000 0.696 209 N CB -1.106 37.346 38.487 -0.058 0.000 0.946 209 N HN 0.339 nan 8.380 nan 0.000 0.548 210 I N 0.561 121.066 120.570 -0.108 0.000 2.328 210 I HA 0.353 4.775 4.170 0.420 0.000 0.287 210 I C -1.915 174.123 176.117 -0.130 0.000 1.012 210 I CA -2.012 59.203 61.300 -0.142 0.000 1.195 210 I CB 1.356 39.235 38.000 -0.202 0.000 1.350 210 I HN 0.008 nan 8.210 nan 0.000 0.464 211 P HA 0.066 nan 4.420 nan 0.000 0.265 211 P C 0.480 177.711 177.300 -0.115 0.000 1.193 211 P CA 0.221 63.264 63.100 -0.096 0.000 0.765 211 P CB 0.725 32.373 31.700 -0.085 0.000 0.823 212 S N 1.039 116.686 115.700 -0.088 0.000 2.507 212 S HA -0.097 4.626 4.470 0.420 0.000 0.235 212 S C 1.455 176.011 174.600 -0.073 0.000 0.988 212 S CA 1.186 59.330 58.200 -0.093 0.000 0.944 212 S CB -0.589 62.594 63.200 -0.028 0.000 0.762 212 S HN 0.625 nan 8.310 nan 0.000 0.526 213 S N 0.252 115.917 115.700 -0.058 0.000 2.754 213 S HA 0.250 4.973 4.470 0.420 0.000 0.223 213 S C 1.047 175.609 174.600 -0.062 0.000 0.951 213 S CA 0.081 58.257 58.200 -0.039 0.000 0.954 213 S CB -0.350 62.829 63.200 -0.036 0.000 0.780 213 S HN 0.414 nan 8.310 nan 0.000 0.509 214 M N 0.099 119.649 119.600 -0.084 0.000 2.470 214 M HA 0.368 5.100 4.480 0.420 0.000 0.262 214 M C -0.076 176.231 176.300 0.011 0.000 1.211 214 M CA 0.117 55.365 55.300 -0.087 0.000 1.125 214 M CB 0.248 32.789 32.600 -0.099 0.000 1.480 214 M HN 0.252 nan 8.290 nan 0.000 0.541 215 L N 3.249 124.416 121.223 -0.092 0.000 2.439 215 L HA 0.235 4.827 4.340 0.420 0.000 0.269 215 L C -2.123 174.772 176.870 0.041 0.000 1.179 215 L CA -1.588 53.142 54.840 -0.182 0.000 0.828 215 L CB -0.377 41.158 42.059 -0.874 0.000 1.106 215 L HN -0.084 nan 8.230 nan 0.000 0.467 216 P HA 0.266 nan 4.420 nan 0.000 0.287 216 P C -0.864 176.522 177.300 0.143 0.000 1.279 216 P CA -0.792 62.136 63.100 -0.287 0.000 0.867 216 P CB 1.218 32.316 31.700 -1.004 0.000 1.127 217 E N -0.212 120.034 120.200 0.077 0.000 2.442 217 E HA 0.118 4.720 4.350 0.420 0.000 0.260 217 E C -0.340 176.278 176.600 0.030 0.000 1.148 217 E CA 0.026 56.493 56.400 0.111 0.000 0.976 217 E CB 0.351 30.099 29.700 0.080 0.000 0.967 217 E HN 0.157 nan 8.360 nan 0.000 0.454 218 V N 3.062 122.954 119.914 -0.038 0.000 2.271 218 V HA 0.111 4.483 4.120 0.420 0.000 0.259 218 V C -0.168 175.752 176.094 -0.291 0.000 1.030 218 V CA -0.475 61.700 62.300 -0.208 0.000 0.957 218 V CB 0.498 32.107 31.823 -0.357 0.000 1.186 218 V HN 0.513 nan 8.190 nan 0.000 0.471 219 K N 1.465 121.750 120.400 -0.193 0.000 2.143 219 K HA 0.354 4.927 4.320 0.420 0.000 0.239 219 K C 1.182 177.497 176.600 -0.475 0.000 1.048 219 K CA 0.263 56.434 56.287 -0.194 0.000 0.867 219 K CB 0.328 32.869 32.500 0.068 0.000 1.088 219 K HN 0.669 nan 8.250 nan 0.000 0.510 220 S N -0.393 115.086 115.700 -0.370 0.000 2.546 220 S HA 0.150 4.873 4.470 0.420 0.000 0.265 220 S C 0.649 175.217 174.600 -0.053 0.000 1.190 220 S CA -0.392 57.585 58.200 -0.372 0.000 1.014 220 S CB 0.239 63.408 63.200 -0.051 0.000 1.087 220 S HN 0.506 nan 8.310 nan 0.000 0.525 221 N N -0.043 118.681 118.700 0.039 0.000 2.325 221 N HA 0.128 5.121 4.740 0.420 0.000 0.182 221 N C -0.319 175.225 175.510 0.056 0.000 1.088 221 N CA 0.325 53.425 53.050 0.084 0.000 0.879 221 N CB 0.659 39.176 38.487 0.049 0.000 0.983 221 N HN 0.501 nan 8.380 nan 0.000 0.471 222 S N 0.931 116.618 115.700 -0.022 0.000 2.524 222 S HA 0.253 4.976 4.470 0.420 0.000 0.227 222 S C -1.403 173.093 174.600 -0.174 0.000 1.304 222 S CA -0.595 57.558 58.200 -0.079 0.000 1.185 222 S CB -0.039 63.129 63.200 -0.053 0.000 1.104 222 S HN 0.340 nan 8.310 nan 0.000 0.475 223 E N 1.050 121.018 120.200 -0.388 0.000 2.419 223 E HA 0.224 4.827 4.350 0.420 0.000 0.285 223 E C -1.568 174.611 176.600 -0.702 0.000 1.079 223 E CA -1.083 55.047 56.400 -0.450 0.000 0.864 223 E CB 0.443 29.901 29.700 -0.403 0.000 1.216 223 E HN 0.143 nan 8.360 nan 0.000 0.428 224 V N 4.007 123.689 119.914 -0.387 0.000 2.416 224 V HA -0.060 4.312 4.120 0.420 0.000 0.260 224 V C 0.216 176.137 176.094 -0.289 0.000 1.018 224 V CA 0.521 62.644 62.300 -0.295 0.000 1.120 224 V CB -1.390 30.349 31.823 -0.139 0.000 1.081 224 V HN 0.639 nan 8.190 nan 0.000 0.474 225 Y N 3.485 123.748 120.300 -0.061 0.000 2.439 225 Y HA 0.318 5.119 4.550 0.418 0.000 0.292 225 Y C 1.593 177.486 175.900 -0.012 0.000 1.130 225 Y CA 0.888 58.964 58.100 -0.040 0.000 1.254 225 Y CB 0.054 38.482 38.460 -0.052 0.000 1.000 225 Y HN 0.748 nan 8.280 nan 0.000 0.554 226 G N -1.913 106.953 108.800 0.111 0.000 2.345 226 G HA2 0.254 4.466 3.960 0.420 0.000 0.285 226 G HA3 0.254 4.466 3.960 0.420 0.000 0.285 226 G C -2.139 172.808 174.900 0.078 0.000 1.297 226 G CA -1.085 44.109 45.100 0.157 0.000 0.875 226 G HN 0.045 nan 8.290 nan 0.000 0.506 227 H N -0.175 118.869 119.070 -0.043 0.000 2.572 227 H HA 0.696 5.504 4.556 0.420 0.000 0.359 227 H C 0.713 175.982 175.328 -0.099 0.000 1.134 227 H CA 0.217 56.221 56.048 -0.074 0.000 1.187 227 H CB 1.707 31.431 29.762 -0.063 0.000 1.597 227 H HN 0.761 nan 8.280 nan 0.000 0.524 228 T N 0.311 114.834 114.554 -0.052 0.000 2.860 228 T HA 0.327 4.929 4.350 0.420 0.000 0.299 228 T C 0.460 175.121 174.700 -0.065 0.000 1.045 228 T CA -0.875 61.175 62.100 -0.083 0.000 1.071 228 T CB 0.754 69.546 68.868 -0.125 0.000 0.985 228 T HN 0.406 nan 8.240 nan 0.000 0.537 229 R N 1.378 121.786 120.500 -0.154 0.000 2.457 229 R HA 0.332 4.924 4.340 0.420 0.000 0.284 229 R C 1.686 177.850 176.300 -0.227 0.000 1.024 229 R CA -0.450 55.499 56.100 -0.251 0.000 1.025 229 R CB 1.197 31.170 30.300 -0.545 0.000 1.063 229 R HN 0.897 nan 8.270 nan 0.000 0.493 230 S N 2.000 117.631 115.700 -0.115 0.000 2.389 230 S HA -0.254 4.469 4.470 0.420 0.000 0.229 230 S C 1.414 176.022 174.600 0.013 0.000 1.048 230 S CA 1.986 60.196 58.200 0.017 0.000 1.117 230 S CB -0.368 62.898 63.200 0.109 0.000 1.020 230 S HN 0.652 nan 8.310 nan 0.000 0.430 231 Y N -0.003 120.334 120.300 0.062 0.000 2.544 231 Y HA 0.508 5.310 4.550 0.420 0.000 0.356 231 Y C 1.451 177.415 175.900 0.108 0.000 1.173 231 Y CA -0.282 57.854 58.100 0.060 0.000 1.318 231 Y CB -0.218 38.263 38.460 0.034 0.000 1.207 231 Y HN 0.064 nan 8.280 nan 0.000 0.490 232 R N -0.402 120.047 120.500 -0.085 0.000 2.591 232 R HA 0.173 4.766 4.340 0.420 0.000 0.288 232 R C -1.140 175.318 176.300 0.263 0.000 0.947 232 R CA -0.136 56.003 56.100 0.065 0.000 1.085 232 R CB 0.148 30.375 30.300 -0.122 0.000 1.618 232 R HN 0.444 nan 8.270 nan 0.000 0.524 233 F N 0.634 120.627 119.950 0.070 0.000 2.708 233 F HA 0.224 5.003 4.527 0.421 0.000 0.344 233 F C -0.502 175.432 175.800 0.224 0.000 1.447 233 F CA -0.779 57.313 58.000 0.153 0.000 1.140 233 F CB 0.201 39.270 39.000 0.116 0.000 1.657 233 F HN 0.104 nan 8.300 nan 0.000 0.598 234 Y N 2.094 122.275 120.300 -0.199 0.000 4.079 234 Y HA -0.244 4.558 4.550 0.420 0.000 0.223 234 Y C 1.202 177.026 175.900 -0.127 0.000 1.155 234 Y CA 1.347 59.316 58.100 -0.218 0.000 1.805 234 Y CB -1.029 37.175 38.460 -0.427 0.000 1.571 234 Y HN 0.916 nan 8.280 nan 0.000 0.654 235 G N -0.988 107.814 108.800 0.003 0.000 2.157 235 G HA2 -0.169 4.044 3.960 0.420 0.000 0.248 235 G HA3 -0.169 4.044 3.960 0.420 0.000 0.248 235 G C 0.337 175.268 174.900 0.051 0.000 0.979 235 G CA 0.409 45.505 45.100 -0.006 0.000 0.650 235 G HN 0.766 nan 8.290 nan 0.000 0.529 236 S N -0.702 115.085 115.700 0.146 0.000 2.806 236 S HA 0.740 5.462 4.470 0.420 0.000 0.315 236 S C -0.639 174.063 174.600 0.171 0.000 1.127 236 S CA -0.768 57.531 58.200 0.164 0.000 0.918 236 S CB 1.755 65.078 63.200 0.204 0.000 1.240 236 S HN 0.335 nan 8.310 nan 0.000 0.552 237 E N 1.201 121.468 120.200 0.112 0.000 2.325 237 E HA 0.487 5.089 4.350 0.420 0.000 0.248 237 E C -1.543 175.073 176.600 0.026 0.000 0.912 237 E CA -0.320 56.117 56.400 0.062 0.000 0.782 237 E CB 1.676 31.415 29.700 0.065 0.000 1.264 237 E HN 0.157 nan 8.360 nan 0.000 0.417 238 V N 3.367 123.201 119.914 -0.133 0.000 2.769 238 V HA 0.445 4.817 4.120 0.420 0.000 0.312 238 V C -2.227 173.658 176.094 -0.348 0.000 1.058 238 V CA -2.211 59.943 62.300 -0.242 0.000 0.952 238 V CB 2.065 33.602 31.823 -0.476 0.000 1.019 238 V HN 0.523 nan 8.190 nan 0.000 0.445 239 P HA 0.339 nan 4.420 nan 0.000 0.287 239 P C -0.577 176.518 177.300 -0.342 0.000 1.307 239 P CA -0.052 62.676 63.100 -0.619 0.000 0.777 239 P CB 0.538 31.898 31.700 -0.565 0.000 0.883 240 I N 3.484 123.900 120.570 -0.256 0.000 2.389 240 I HA 0.144 4.566 4.170 0.420 0.000 0.295 240 I C 1.219 177.373 176.117 0.062 0.000 1.117 240 I CA 0.144 61.399 61.300 -0.074 0.000 1.317 240 I CB 0.363 38.353 38.000 -0.017 0.000 1.431 240 I HN 0.377 nan 8.210 nan 0.000 0.521 241 A N 5.326 128.168 122.820 0.037 0.000 2.610 241 A HA 0.650 5.222 4.320 0.420 0.000 0.291 241 A C 0.503 178.147 177.584 0.100 0.000 1.116 241 A CA -0.185 51.841 52.037 -0.019 0.000 0.963 241 A CB 0.292 19.226 19.000 -0.111 0.000 1.220 241 A HN 0.715 nan 8.150 nan 0.000 0.530 242 G N -0.553 108.434 108.800 0.312 0.000 2.733 242 G HA2 0.599 4.811 3.960 0.420 0.000 0.297 242 G HA3 0.599 4.811 3.960 0.420 0.000 0.297 242 G C -1.240 173.764 174.900 0.173 0.000 1.422 242 G CA -0.423 44.816 45.100 0.232 0.000 0.942 242 G HN 0.319 nan 8.290 nan 0.000 0.510 243 M N 0.827 120.476 119.600 0.083 0.000 2.523 243 M HA 0.669 5.401 4.480 0.420 0.000 0.287 243 M C -1.380 174.891 176.300 -0.048 0.000 1.160 243 M CA -0.149 55.106 55.300 -0.074 0.000 0.902 243 M CB 2.217 34.606 32.600 -0.352 0.000 1.752 243 M HN 1.802 nan 8.290 nan 0.000 0.504 244 A N 1.887 124.677 122.820 -0.049 0.000 2.550 244 A HA 0.657 5.229 4.320 0.420 0.000 0.295 244 A C -0.870 176.706 177.584 -0.013 0.000 1.001 244 A CA -0.298 51.725 52.037 -0.024 0.000 0.660 244 A CB 0.257 19.248 19.000 -0.015 0.000 1.308 244 A HN 1.145 nan 8.150 nan 0.000 0.426 245 G N -0.029 108.767 108.800 -0.006 0.000 2.527 245 G HA2 0.412 4.624 3.960 0.420 0.000 0.248 245 G HA3 0.412 4.624 3.960 0.420 0.000 0.248 245 G C 0.497 175.386 174.900 -0.018 0.000 1.231 245 G CA 0.523 45.612 45.100 -0.018 0.000 0.838 245 G HN 1.096 nan 8.290 nan 0.000 0.570 246 D N 0.805 121.187 120.400 -0.030 0.000 2.133 246 D HA -0.247 4.645 4.640 0.420 0.000 0.192 246 D C 1.887 178.172 176.300 -0.025 0.000 1.001 246 D CA 1.544 55.534 54.000 -0.017 0.000 0.844 246 D CB -0.090 40.703 40.800 -0.011 0.000 0.944 246 D HN 0.314 nan 8.370 nan 0.000 0.447 247 Q N -0.166 119.583 119.800 -0.086 0.000 2.124 247 Q HA -0.134 4.458 4.340 0.420 0.000 0.202 247 Q C 2.299 178.315 176.000 0.027 0.000 0.977 247 Q CA 1.442 57.215 55.803 -0.050 0.000 0.850 247 Q CB -0.439 28.216 28.738 -0.138 0.000 0.901 247 Q HN 0.479 nan 8.270 nan 0.000 0.429 248 Q N 0.318 120.144 119.800 0.042 0.000 2.049 248 Q HA 0.044 4.636 4.340 0.420 0.000 0.198 248 Q C 2.048 178.121 176.000 0.122 0.000 0.971 248 Q CA 1.593 57.467 55.803 0.118 0.000 0.833 248 Q CB -0.534 28.282 28.738 0.130 0.000 0.896 248 Q HN 0.420 nan 8.270 nan 0.000 0.434 249 A N 0.577 123.437 122.820 0.067 0.000 1.978 249 A HA -0.145 4.427 4.320 0.420 0.000 0.220 249 A C 2.214 179.841 177.584 0.072 0.000 1.170 249 A CA 1.775 53.845 52.037 0.054 0.000 0.636 249 A CB -0.925 18.086 19.000 0.018 0.000 0.810 249 A HN 0.376 nan 8.150 nan 0.000 0.448 250 A N -0.791 122.059 122.820 0.050 0.000 1.969 250 A HA 0.053 4.625 4.320 0.420 0.000 0.218 250 A C 2.075 179.673 177.584 0.024 0.000 1.169 250 A CA 1.542 53.597 52.037 0.030 0.000 0.635 250 A CB -0.501 18.518 19.000 0.032 0.000 0.810 250 A HN 0.566 nan 8.150 nan 0.000 0.445 251 L N -1.655 119.604 121.223 0.059 0.000 1.994 251 L HA -0.088 4.505 4.340 0.420 0.000 0.208 251 L C 2.190 179.032 176.870 -0.047 0.000 1.071 251 L CA 2.073 56.938 54.840 0.041 0.000 0.745 251 L CB -0.793 41.355 42.059 0.149 0.000 0.892 251 L HN 0.396 nan 8.230 nan 0.000 0.431 252 F N 0.288 120.147 119.950 -0.151 0.000 2.095 252 F HA -0.124 4.657 4.527 0.422 0.000 0.298 252 F C 2.314 178.015 175.800 -0.165 0.000 1.104 252 F CA 1.814 59.691 58.000 -0.204 0.000 1.232 252 F CB -0.981 37.959 39.000 -0.101 0.000 0.987 252 F HN 0.184 nan 8.300 nan 0.000 0.475 253 G N -0.929 107.912 108.800 0.068 0.000 2.469 253 G HA2 -0.263 3.949 3.960 0.420 0.000 0.220 253 G HA3 -0.263 3.949 3.960 0.420 0.000 0.220 253 G C 1.417 176.256 174.900 -0.103 0.000 1.136 253 G CA 0.719 45.788 45.100 -0.052 0.000 0.759 253 G HN 0.402 nan 8.290 nan 0.000 0.562 254 Q N -0.713 118.986 119.800 -0.168 0.000 2.482 254 Q HA 0.203 4.795 4.340 0.420 0.000 0.209 254 Q C 0.968 176.755 176.000 -0.355 0.000 0.961 254 Q CA 0.039 55.728 55.803 -0.189 0.000 0.945 254 Q CB -0.052 28.601 28.738 -0.141 0.000 1.012 254 Q HN 0.579 nan 8.270 nan 0.000 0.515 255 M N -0.563 118.634 119.600 -0.671 0.000 2.360 255 M HA -0.233 4.499 4.480 0.420 0.000 0.202 255 M C -0.144 175.476 176.300 -1.133 0.000 0.390 255 M CA 0.520 55.018 55.300 -1.337 0.000 0.470 255 M CB -1.368 30.877 32.600 -0.591 0.000 1.637 255 M HN 0.166 nan 8.290 nan 0.000 0.885 256 A N -0.430 121.874 122.820 -0.859 0.000 3.202 256 A HA 0.486 5.058 4.320 0.420 0.000 0.258 256 A C 0.546 177.927 177.584 -0.339 0.000 1.572 256 A CA -0.418 51.369 52.037 -0.418 0.000 1.241 256 A CB -0.681 18.195 19.000 -0.208 0.000 1.127 256 A HN 0.507 nan 8.150 nan 0.000 0.648 257 F N 0.031 119.890 119.950 -0.152 0.000 2.456 257 F HA 0.090 4.869 4.527 0.419 0.000 0.298 257 F C 1.270 177.027 175.800 -0.072 0.000 1.104 257 F CA 0.421 58.330 58.000 -0.151 0.000 1.435 257 F CB -0.167 38.671 39.000 -0.270 0.000 1.078 257 F HN 0.417 nan 8.300 nan 0.000 0.546 258 E N 1.580 121.841 120.200 0.101 0.000 2.313 258 E HA 0.098 4.700 4.350 0.420 0.000 0.276 258 E C -0.017 176.631 176.600 0.080 0.000 1.031 258 E CA -0.426 56.023 56.400 0.082 0.000 0.857 258 E CB 0.568 30.298 29.700 0.050 0.000 1.040 258 E HN 0.014 nan 8.360 nan 0.000 0.408 259 K N 2.863 123.323 120.400 0.101 0.000 2.524 259 K HA 0.110 4.682 4.320 0.420 0.000 0.279 259 K C 0.657 177.296 176.600 0.066 0.000 0.993 259 K CA 1.191 57.538 56.287 0.100 0.000 1.030 259 K CB -0.081 32.483 32.500 0.106 0.000 0.891 259 K HN 0.750 nan 8.250 nan 0.000 0.488 260 G N 3.247 112.084 108.800 0.061 0.000 2.232 260 G HA2 -0.252 3.961 3.960 0.420 0.000 0.226 260 G HA3 -0.252 3.961 3.960 0.420 0.000 0.226 260 G C 0.082 175.000 174.900 0.030 0.000 0.996 260 G CA 0.055 45.179 45.100 0.041 0.000 0.626 260 G HN 0.567 nan 8.290 nan 0.000 0.509 261 M N 1.127 120.743 119.600 0.026 0.000 2.200 261 M HA 0.585 5.317 4.480 0.420 0.000 0.355 261 M C 0.192 176.499 176.300 0.012 0.000 1.283 261 M CA 0.271 55.573 55.300 0.004 0.000 1.124 261 M CB 1.354 33.940 32.600 -0.023 0.000 1.625 261 M HN 0.319 nan 8.290 nan 0.000 0.463 262 I N 4.091 124.664 120.570 0.004 0.000 2.545 262 I HA 0.564 4.987 4.170 0.420 0.000 0.292 262 I C -1.169 174.947 176.117 -0.002 0.000 1.040 262 I CA -0.774 60.532 61.300 0.011 0.000 1.068 262 I CB 1.568 39.576 38.000 0.014 0.000 1.251 262 I HN 0.672 nan 8.210 nan 0.000 0.424 263 K N 5.188 125.588 120.400 -0.000 0.000 2.395 263 K HA 0.569 5.141 4.320 0.420 0.000 0.247 263 K C -1.427 175.152 176.600 -0.035 0.000 0.973 263 K CA -0.729 55.551 56.287 -0.012 0.000 0.828 263 K CB 1.365 33.856 32.500 -0.014 0.000 1.272 263 K HN 0.391 nan 8.250 nan 0.000 0.439 264 N N 0.215 118.868 118.700 -0.078 0.000 2.352 264 N HA 0.422 5.415 4.740 0.420 0.000 0.291 264 N C -1.580 173.744 175.510 -0.310 0.000 1.040 264 N CA -0.381 52.529 53.050 -0.234 0.000 0.864 264 N CB 2.057 40.349 38.487 -0.325 0.000 1.440 264 N HN 0.710 nan 8.380 nan 0.000 0.483 265 T N 3.387 117.769 114.554 -0.287 0.000 2.779 265 T HA 0.359 4.961 4.350 0.420 0.000 0.280 265 T C -0.760 173.780 174.700 -0.267 0.000 0.987 265 T CA -0.184 61.824 62.100 -0.154 0.000 0.966 265 T CB 0.271 69.164 68.868 0.043 0.000 0.933 265 T HN 0.235 nan 8.240 nan 0.000 0.442 266 Y N 2.194 122.532 120.300 0.064 0.000 2.504 266 Y HA 0.599 5.402 4.550 0.422 0.000 0.339 266 Y C 0.920 176.871 175.900 0.085 0.000 0.974 266 Y CA -0.451 57.675 58.100 0.044 0.000 1.232 266 Y CB 0.976 39.443 38.460 0.012 0.000 1.108 266 Y HN 0.894 nan 8.280 nan 0.000 0.509 267 G N 0.383 109.318 108.800 0.224 0.000 3.310 267 G HA2 0.104 4.316 3.960 0.420 0.000 0.174 267 G HA3 0.104 4.316 3.960 0.420 0.000 0.174 267 G C 0.755 175.805 174.900 0.249 0.000 1.097 267 G CA -0.226 45.014 45.100 0.234 0.000 0.795 267 G HN 0.290 nan 8.290 nan 0.000 0.670 268 T N 0.443 115.189 114.554 0.321 0.000 2.720 268 T HA 0.145 4.748 4.350 0.420 0.000 0.268 268 T C 1.178 176.092 174.700 0.358 0.000 1.037 268 T CA 1.644 63.959 62.100 0.360 0.000 1.144 268 T CB -0.425 68.743 68.868 0.500 0.000 0.864 268 T HN 0.710 nan 8.240 nan 0.000 0.444 269 G N -0.481 108.545 108.800 0.378 0.000 2.788 269 G HA2 0.676 4.888 3.960 0.420 0.000 0.293 269 G HA3 0.676 4.888 3.960 0.420 0.000 0.293 269 G C -1.615 173.120 174.900 -0.274 0.000 1.305 269 G CA -0.446 44.682 45.100 0.047 0.000 1.005 269 G HN 0.403 nan 8.290 nan 0.000 0.496 270 A N -0.404 121.983 122.820 -0.721 0.000 2.319 270 A HA 0.770 5.342 4.320 0.420 0.000 0.310 270 A C -1.619 175.386 177.584 -0.965 0.000 1.152 270 A CA -0.543 51.130 52.037 -0.607 0.000 0.783 270 A CB 0.618 19.403 19.000 -0.359 0.000 1.184 270 A HN 0.476 nan 8.150 nan 0.000 0.474 271 F N 2.634 122.462 119.950 -0.202 0.000 2.460 271 F HA 0.502 5.282 4.527 0.423 0.000 0.341 271 F C -0.284 175.431 175.800 -0.142 0.000 1.130 271 F CA -0.634 57.278 58.000 -0.148 0.000 0.962 271 F CB 1.595 40.541 39.000 -0.091 0.000 1.171 271 F HN 0.317 nan 8.300 nan 0.000 0.436 272 I N 4.261 124.835 120.570 0.006 0.000 2.371 272 I HA 0.431 4.853 4.170 0.420 0.000 0.290 272 I C -0.306 175.853 176.117 0.071 0.000 1.028 272 I CA -0.464 60.833 61.300 -0.004 0.000 1.345 272 I CB 1.012 38.995 38.000 -0.029 0.000 1.407 272 I HN 0.229 nan 8.210 nan 0.000 0.501 273 V N 7.011 126.963 119.914 0.063 0.000 2.638 273 V HA 0.524 4.896 4.120 0.420 0.000 0.306 273 V C -0.350 175.788 176.094 0.074 0.000 1.052 273 V CA -0.717 61.637 62.300 0.089 0.000 0.885 273 V CB 1.918 33.803 31.823 0.102 0.000 0.999 273 V HN 0.739 nan 8.190 nan 0.000 0.424 274 M N 4.094 123.747 119.600 0.087 0.000 2.321 274 M HA 0.544 5.276 4.480 0.420 0.000 0.315 274 M C -0.656 175.705 176.300 0.102 0.000 1.052 274 M CA -0.460 54.887 55.300 0.079 0.000 0.936 274 M CB 1.598 34.239 32.600 0.069 0.000 1.639 274 M HN 0.725 nan 8.290 nan 0.000 0.433 275 N N 2.148 120.910 118.700 0.104 0.000 2.497 275 N HA 0.165 5.157 4.740 0.420 0.000 0.271 275 N C 0.126 175.711 175.510 0.125 0.000 1.142 275 N CA 0.432 53.562 53.050 0.133 0.000 0.965 275 N CB 1.170 39.745 38.487 0.146 0.000 1.077 275 N HN 0.816 nan 8.380 nan 0.000 0.462 276 T N -0.060 114.580 114.554 0.145 0.000 3.040 276 T HA 0.401 5.004 4.350 0.420 0.000 0.266 276 T C 0.929 175.717 174.700 0.148 0.000 1.005 276 T CA 0.214 62.391 62.100 0.130 0.000 0.906 276 T CB -0.003 68.935 68.868 0.117 0.000 1.082 276 T HN 0.700 nan 8.240 nan 0.000 0.531 277 G N 1.825 110.754 108.800 0.215 0.000 2.545 277 G HA2 -0.205 4.008 3.960 0.420 0.000 0.216 277 G HA3 -0.205 4.008 3.960 0.420 0.000 0.216 277 G C 0.299 175.279 174.900 0.133 0.000 1.314 277 G CA 0.053 45.299 45.100 0.243 0.000 0.906 277 G HN 0.133 nan 8.290 nan 0.000 0.563 278 E N 1.261 121.463 120.200 0.003 0.000 2.150 278 E HA -0.032 4.571 4.350 0.420 0.000 0.193 278 E C 1.242 177.873 176.600 0.051 0.000 0.985 278 E CA 1.644 57.993 56.400 -0.084 0.000 0.814 278 E CB -0.010 29.614 29.700 -0.127 0.000 0.752 278 E HN 0.682 nan 8.360 nan 0.000 0.466 279 E N 1.475 121.671 120.200 -0.007 0.000 2.158 279 E HA 0.265 4.867 4.350 0.420 0.000 0.271 279 E C -2.420 174.053 176.600 -0.212 0.000 0.911 279 E CA -2.274 54.039 56.400 -0.145 0.000 0.767 279 E CB 2.181 31.799 29.700 -0.136 0.000 1.120 279 E HN -0.197 nan 8.360 nan 0.000 0.405 280 P HA -0.000 nan 4.420 nan 0.000 0.342 280 P C -0.082 177.072 177.300 -0.244 0.000 1.369 280 P CA -0.291 62.549 63.100 -0.433 0.000 0.800 280 P CB 0.244 31.436 31.700 -0.847 0.000 1.884 281 Q N -0.580 119.113 119.800 -0.179 0.000 2.431 281 Q HA -0.154 4.438 4.340 0.420 0.000 0.344 281 Q C -0.295 175.669 176.000 -0.060 0.000 1.384 281 Q CA 0.243 55.984 55.803 -0.103 0.000 0.984 281 Q CB -1.751 26.898 28.738 -0.149 0.000 1.204 281 Q HN 0.472 nan 8.270 nan 0.000 0.392 282 L N 0.840 122.048 121.223 -0.024 0.000 2.862 282 L HA 0.075 4.667 4.340 0.420 0.000 0.240 282 L C 0.001 176.881 176.870 0.017 0.000 1.283 282 L CA 0.535 55.373 54.840 -0.002 0.000 1.117 282 L CB -0.186 41.883 42.059 0.018 0.000 1.444 282 L HN 0.465 nan 8.230 nan 0.000 0.456 283 S N 0.919 116.630 115.700 0.018 0.000 3.625 283 S HA -0.146 4.576 4.470 0.420 0.000 0.426 283 S C -0.013 174.620 174.600 0.056 0.000 0.884 283 S CA 0.866 59.087 58.200 0.036 0.000 1.322 283 S CB -1.184 62.030 63.200 0.024 0.000 0.905 283 S HN 0.788 nan 8.310 nan 0.000 0.586 284 D N 1.321 121.771 120.400 0.084 0.000 2.336 284 D HA 0.186 5.079 4.640 0.420 0.000 0.249 284 D C -0.114 176.235 176.300 0.081 0.000 1.213 284 D CA -0.262 53.797 54.000 0.099 0.000 0.870 284 D CB 0.109 40.990 40.800 0.135 0.000 1.076 284 D HN 0.558 nan 8.370 nan 0.000 0.483 285 N N 2.826 121.563 118.700 0.061 0.000 2.407 285 N HA 0.131 5.123 4.740 0.420 0.000 0.277 285 N C -0.795 174.751 175.510 0.061 0.000 0.995 285 N CA -0.729 52.342 53.050 0.035 0.000 0.903 285 N CB 1.165 39.672 38.487 0.033 0.000 1.218 285 N HN 0.237 nan 8.380 nan 0.000 0.487 286 D N 0.593 121.022 120.400 0.049 0.000 3.046 286 D HA -0.164 4.728 4.640 0.420 0.000 0.210 286 D C -0.532 175.947 176.300 0.298 0.000 1.124 286 D CA 1.184 55.283 54.000 0.164 0.000 0.986 286 D CB -0.905 39.991 40.800 0.160 0.000 1.118 286 D HN 0.401 nan 8.370 nan 0.000 0.416 287 L N -0.818 120.518 121.223 0.189 0.000 2.250 287 L HA 0.627 5.220 4.340 0.420 0.000 0.252 287 L C 0.073 177.067 176.870 0.207 0.000 1.054 287 L CA -1.157 53.839 54.840 0.261 0.000 0.856 287 L CB 1.596 43.768 42.059 0.187 0.000 1.443 287 L HN -0.207 nan 8.230 nan 0.000 0.427 288 L N 0.019 121.399 121.223 0.262 0.000 2.334 288 L HA 0.531 5.124 4.340 0.420 0.000 0.276 288 L C -0.620 176.356 176.870 0.176 0.000 1.014 288 L CA -0.436 54.537 54.840 0.222 0.000 0.815 288 L CB 2.061 44.314 42.059 0.323 0.000 1.268 288 L HN 0.504 nan 8.230 nan 0.000 0.428 289 T N 0.911 115.543 114.554 0.129 0.000 2.771 289 T HA 0.496 5.098 4.350 0.420 0.000 0.281 289 T C -0.152 174.615 174.700 0.111 0.000 0.982 289 T CA -0.247 61.918 62.100 0.110 0.000 0.978 289 T CB 1.654 70.554 68.868 0.055 0.000 0.930 289 T HN 0.634 nan 8.240 nan 0.000 0.447 290 T N 2.110 116.761 114.554 0.161 0.000 2.778 290 T HA 0.639 5.242 4.350 0.420 0.000 0.293 290 T C -1.084 173.724 174.700 0.181 0.000 1.144 290 T CA -0.684 61.506 62.100 0.150 0.000 1.010 290 T CB 0.890 69.828 68.868 0.116 0.000 1.325 290 T HN 0.458 nan 8.240 nan 0.000 0.515 291 I N 2.568 123.184 120.570 0.076 0.000 2.301 291 I HA 0.312 4.735 4.170 0.420 0.000 0.292 291 I C 1.616 177.711 176.117 -0.037 0.000 1.046 291 I CA -0.302 60.937 61.300 -0.102 0.000 1.282 291 I CB 1.301 39.203 38.000 -0.164 0.000 1.409 291 I HN 0.905 nan 8.210 nan 0.000 0.484 292 G N 6.877 115.640 108.800 -0.063 0.000 2.464 292 G HA2 -0.108 4.104 3.960 0.420 0.000 0.214 292 G HA3 -0.108 4.104 3.960 0.420 0.000 0.214 292 G C 0.004 175.028 174.900 0.207 0.000 1.218 292 G CA 1.040 46.188 45.100 0.079 0.000 0.794 292 G HN 0.677 nan 8.290 nan 0.000 0.542 293 Y N -3.801 116.571 120.300 0.121 0.000 2.702 293 Y HA 0.593 5.395 4.550 0.421 0.000 0.336 293 Y C -0.465 175.558 175.900 0.206 0.000 1.203 293 Y CA -1.428 56.760 58.100 0.146 0.000 1.072 293 Y CB 0.732 39.281 38.460 0.149 0.000 1.327 293 Y HN 0.304 nan 8.280 nan 0.000 0.456 294 G N 1.850 110.894 108.800 0.407 0.000 2.730 294 G HA2 0.638 4.850 3.960 0.420 0.000 0.291 294 G HA3 0.638 4.850 3.960 0.420 0.000 0.291 294 G C -1.335 173.782 174.900 0.361 0.000 1.456 294 G CA -0.799 44.519 45.100 0.364 0.000 0.996 294 G HN 1.082 nan 8.290 nan 0.000 0.528 295 I N -0.984 119.824 120.570 0.396 0.000 2.969 295 I HA 0.574 4.996 4.170 0.420 0.000 0.307 295 I C -0.172 176.088 176.117 0.239 0.000 1.149 295 I CA -1.351 60.120 61.300 0.284 0.000 1.008 295 I CB 2.319 40.499 38.000 0.299 0.000 1.232 295 I HN 0.377 nan 8.210 nan 0.000 0.435 296 N N 2.952 121.741 118.700 0.149 0.000 2.727 296 N HA -0.203 4.789 4.740 0.420 0.000 0.249 296 N C 0.949 176.516 175.510 0.095 0.000 1.048 296 N CA 1.298 54.414 53.050 0.110 0.000 0.714 296 N CB -1.353 37.206 38.487 0.119 0.000 0.959 296 N HN 1.489 nan 8.380 nan 0.000 0.544 297 G N -1.162 107.691 108.800 0.089 0.000 2.203 297 G HA2 -0.366 3.846 3.960 0.420 0.000 0.263 297 G HA3 -0.366 3.846 3.960 0.420 0.000 0.263 297 G C 0.111 175.034 174.900 0.038 0.000 1.012 297 G CA 1.305 46.444 45.100 0.066 0.000 0.749 297 G HN 0.620 nan 8.290 nan 0.000 0.512 298 K N -1.517 118.912 120.400 0.047 0.000 2.395 298 K HA 0.770 5.342 4.320 0.420 0.000 0.245 298 K C -0.791 175.720 176.600 -0.149 0.000 1.017 298 K CA -0.972 55.266 56.287 -0.081 0.000 0.852 298 K CB 2.780 35.209 32.500 -0.118 0.000 1.311 298 K HN 0.064 nan 8.250 nan 0.000 0.452 299 V N 2.283 121.959 119.914 -0.397 0.000 2.488 299 V HA 0.293 4.665 4.120 0.420 0.000 0.293 299 V C -1.572 174.085 176.094 -0.728 0.000 1.027 299 V CA -0.896 61.108 62.300 -0.494 0.000 0.862 299 V CB 0.843 32.329 31.823 -0.562 0.000 1.008 299 V HN 0.592 nan 8.190 nan 0.000 0.428 300 Y N 3.955 123.943 120.300 -0.520 0.000 2.323 300 Y HA 0.643 5.446 4.550 0.421 0.000 0.331 300 Y C -0.070 175.483 175.900 -0.578 0.000 1.092 300 Y CA -0.295 57.499 58.100 -0.509 0.000 1.150 300 Y CB 1.176 39.166 38.460 -0.784 0.000 1.200 300 Y HN 0.529 nan 8.280 nan 0.000 0.472 301 Y N 0.798 121.064 120.300 -0.057 0.000 2.568 301 Y HA 0.805 5.603 4.550 0.414 0.000 0.327 301 Y C 0.038 175.952 175.900 0.023 0.000 1.163 301 Y CA -0.992 57.093 58.100 -0.025 0.000 1.219 301 Y CB 1.707 40.150 38.460 -0.028 0.000 1.308 301 Y HN 0.614 nan 8.280 nan 0.000 0.503 302 A N 0.824 123.777 122.820 0.222 0.000 2.606 302 A HA 0.690 5.262 4.320 0.420 0.000 0.293 302 A C -2.125 175.552 177.584 0.155 0.000 1.082 302 A CA -0.748 51.387 52.037 0.163 0.000 0.685 302 A CB 1.258 20.343 19.000 0.142 0.000 1.284 302 A HN 0.679 nan 8.150 nan 0.000 0.408 303 L N 1.303 122.607 121.223 0.134 0.000 2.282 303 L HA 0.575 5.167 4.340 0.420 0.000 0.288 303 L C -0.012 176.943 176.870 0.143 0.000 1.033 303 L CA -0.187 54.732 54.840 0.131 0.000 0.807 303 L CB 1.506 43.630 42.059 0.107 0.000 1.209 303 L HN 0.920 nan 8.230 nan 0.000 0.423 304 E N 2.492 122.798 120.200 0.178 0.000 2.248 304 E HA 0.609 5.211 4.350 0.420 0.000 0.267 304 E C -0.900 175.847 176.600 0.243 0.000 0.877 304 E CA -0.703 55.819 56.400 0.203 0.000 0.759 304 E CB 2.218 32.056 29.700 0.230 0.000 1.182 304 E HN 0.646 nan 8.360 nan 0.000 0.418 305 G N 1.780 110.694 108.800 0.189 0.000 2.470 305 G HA2 0.466 4.678 3.960 0.420 0.000 0.320 305 G HA3 0.466 4.678 3.960 0.420 0.000 0.320 305 G C -0.956 173.980 174.900 0.060 0.000 1.245 305 G CA -0.469 44.715 45.100 0.141 0.000 0.935 305 G HN 0.376 nan 8.290 nan 0.000 0.476 306 S N 0.550 116.205 115.700 -0.074 0.000 2.475 306 S HA 0.591 5.314 4.470 0.420 0.000 0.298 306 S C -0.214 173.842 174.600 -0.907 0.000 1.119 306 S CA -0.419 57.516 58.200 -0.442 0.000 1.085 306 S CB 1.210 64.146 63.200 -0.438 0.000 1.028 306 S HN 0.483 nan 8.310 nan 0.000 0.489 307 I N 3.565 123.527 120.570 -1.013 0.000 2.623 307 I HA 0.208 4.631 4.170 0.420 0.000 0.275 307 I C -0.318 175.386 176.117 -0.688 0.000 1.108 307 I CA -0.346 60.507 61.300 -0.744 0.000 1.120 307 I CB 0.592 38.323 38.000 -0.448 0.000 1.249 307 I HN 0.570 nan 8.210 nan 0.000 0.500 308 F N 3.282 123.108 119.950 -0.207 0.000 2.287 308 F HA -0.094 4.685 4.527 0.419 0.000 0.301 308 F C 1.109 176.972 175.800 0.104 0.000 1.069 308 F CA 0.722 58.744 58.000 0.036 0.000 1.372 308 F CB -0.335 38.692 39.000 0.044 0.000 1.056 308 F HN 0.099 nan 8.300 nan 0.000 0.523 309 V N -0.475 119.504 119.914 0.109 0.000 2.380 309 V HA 0.708 5.080 4.120 0.420 0.000 0.286 309 V C 0.194 176.310 176.094 0.035 0.000 1.015 309 V CA -0.044 62.315 62.300 0.098 0.000 0.834 309 V CB 0.877 32.707 31.823 0.012 0.000 1.009 309 V HN 0.146 nan 8.190 nan 0.000 0.428 310 A N 4.070 126.943 122.820 0.088 0.000 1.848 310 A HA 0.537 5.109 4.320 0.420 0.000 0.184 310 A C 1.837 179.496 177.584 0.125 0.000 1.946 310 A CA 0.852 52.938 52.037 0.082 0.000 1.093 310 A CB -0.540 18.510 19.000 0.082 0.000 1.014 310 A HN 0.811 nan 8.150 nan 0.000 0.638 311 G N 0.374 109.269 108.800 0.159 0.000 2.551 311 G HA2 0.056 4.269 3.960 0.420 0.000 0.216 311 G HA3 0.056 4.269 3.960 0.420 0.000 0.216 311 G C 1.662 176.673 174.900 0.186 0.000 1.137 311 G CA 1.662 46.858 45.100 0.160 0.000 0.798 311 G HN 0.929 nan 8.290 nan 0.000 0.536 312 S N 0.698 116.527 115.700 0.216 0.000 2.474 312 S HA 0.264 4.987 4.470 0.420 0.000 0.235 312 S C 2.420 177.216 174.600 0.326 0.000 0.997 312 S CA 1.137 59.480 58.200 0.238 0.000 0.949 312 S CB -0.053 63.286 63.200 0.231 0.000 0.766 312 S HN 0.439 nan 8.310 nan 0.000 0.517 313 A N 2.633 125.651 122.820 0.329 0.000 1.872 313 A HA 0.134 4.706 4.320 0.420 0.000 0.214 313 A C 2.140 179.985 177.584 0.435 0.000 1.187 313 A CA 1.263 53.576 52.037 0.459 0.000 0.614 313 A CB -0.622 18.519 19.000 0.235 0.000 0.826 313 A HN 0.509 nan 8.150 nan 0.000 0.442 314 I N 0.080 120.808 120.570 0.263 0.000 2.454 314 I HA -0.227 4.195 4.170 0.420 0.000 0.254 314 I C 2.462 178.684 176.117 0.175 0.000 1.156 314 I CA 1.404 62.820 61.300 0.192 0.000 1.433 314 I CB -1.588 36.483 38.000 0.118 0.000 1.082 314 I HN 0.502 nan 8.210 nan 0.000 0.432 315 Q N -0.471 119.446 119.800 0.195 0.000 2.084 315 Q HA -0.250 4.342 4.340 0.420 0.000 0.202 315 Q C 2.248 178.345 176.000 0.162 0.000 0.978 315 Q CA 1.774 57.666 55.803 0.148 0.000 0.844 315 Q CB -0.183 28.644 28.738 0.149 0.000 0.898 315 Q HN 0.582 nan 8.270 nan 0.000 0.426 316 W N 0.757 122.078 121.300 0.035 0.000 2.379 316 W HA -0.149 4.764 4.660 0.421 0.000 0.307 316 W C 1.448 177.979 176.519 0.020 0.000 1.200 316 W CA 1.149 58.477 57.345 -0.028 0.000 1.297 316 W CB -0.390 29.043 29.460 -0.045 0.000 1.140 316 W HN 0.081 nan 8.180 nan 0.000 0.507 317 L N 0.441 121.700 121.223 0.060 0.000 2.187 317 L HA -0.216 4.376 4.340 0.420 0.000 0.213 317 L C 2.771 179.543 176.870 -0.162 0.000 1.100 317 L CA 1.722 56.486 54.840 -0.127 0.000 0.765 317 L CB -0.711 41.395 42.059 0.078 0.000 0.904 317 L HN 0.072 nan 8.230 nan 0.000 0.437 318 R N -0.458 119.994 120.500 -0.080 0.000 2.087 318 R HA -0.069 4.523 4.340 0.420 0.000 0.216 318 R C 1.579 177.817 176.300 -0.102 0.000 1.114 318 R CA 1.057 57.113 56.100 -0.074 0.000 1.002 318 R CB 0.204 30.493 30.300 -0.019 0.000 0.903 318 R HN 0.256 nan 8.270 nan 0.000 0.445 319 D N -0.824 119.522 120.400 -0.091 0.000 2.216 319 D HA 0.030 4.922 4.640 0.420 0.000 0.208 319 D C 1.525 177.737 176.300 -0.148 0.000 0.960 319 D CA 1.141 55.089 54.000 -0.087 0.000 0.861 319 D CB -0.017 40.763 40.800 -0.034 0.000 0.985 319 D HN 0.400 nan 8.370 nan 0.000 0.493 320 G N 0.919 109.564 108.800 -0.259 0.000 2.518 320 G HA2 -0.055 4.157 3.960 0.420 0.000 0.213 320 G HA3 -0.055 4.157 3.960 0.420 0.000 0.213 320 G C 1.582 176.215 174.900 -0.445 0.000 1.226 320 G CA -0.016 44.869 45.100 -0.359 0.000 0.822 320 G HN 0.163 nan 8.290 nan 0.000 0.546 321 L N -0.587 120.205 121.223 -0.719 0.000 2.418 321 L HA 0.211 4.803 4.340 0.420 0.000 0.218 321 L C 1.175 177.839 176.870 -0.342 0.000 1.125 321 L CA 0.140 54.654 54.840 -0.544 0.000 0.835 321 L CB -0.102 41.525 42.059 -0.720 0.000 0.953 321 L HN 0.242 nan 8.230 nan 0.000 0.454 322 R N -0.695 119.628 120.500 -0.296 0.000 3.525 322 R HA -0.244 4.348 4.340 0.420 0.000 0.276 322 R C 1.224 177.421 176.300 -0.173 0.000 1.116 322 R CA 0.667 56.653 56.100 -0.189 0.000 0.745 322 R CB -1.857 28.355 30.300 -0.147 0.000 1.185 322 R HN 0.396 nan 8.270 nan 0.000 0.454 323 M N -0.052 119.427 119.600 -0.202 0.000 2.506 323 M HA 0.122 4.854 4.480 0.420 0.000 0.260 323 M C 0.305 176.546 176.300 -0.099 0.000 1.104 323 M CA 1.350 56.551 55.300 -0.166 0.000 1.112 323 M CB 0.518 32.999 32.600 -0.198 0.000 1.401 323 M HN 0.242 nan 8.290 nan 0.000 0.473 324 I N -1.051 119.469 120.570 -0.083 0.000 3.002 324 I HA 0.211 4.633 4.170 0.420 0.000 0.310 324 I C 0.482 176.570 176.117 -0.048 0.000 1.087 324 I CA -0.654 60.617 61.300 -0.049 0.000 1.017 324 I CB 1.985 39.971 38.000 -0.024 0.000 1.226 324 I HN -0.151 nan 8.210 nan 0.000 0.443 325 E N 1.173 121.353 120.200 -0.034 0.000 2.079 325 E HA 0.038 4.641 4.350 0.420 0.000 0.191 325 E C 0.062 176.649 176.600 -0.022 0.000 0.961 325 E CA 0.997 57.378 56.400 -0.031 0.000 0.823 325 E CB 0.422 30.106 29.700 -0.026 0.000 0.789 325 E HN 0.748 nan 8.360 nan 0.000 0.459 326 T N -3.243 111.303 114.554 -0.014 0.000 2.933 326 T HA 0.386 4.989 4.350 0.420 0.000 0.305 326 T C 0.777 175.479 174.700 0.003 0.000 1.092 326 T CA -0.241 61.856 62.100 -0.005 0.000 1.008 326 T CB 1.538 70.403 68.868 -0.004 0.000 1.102 326 T HN -0.127 nan 8.240 nan 0.000 0.469 327 S N 2.556 118.263 115.700 0.012 0.000 2.407 327 S HA -0.122 4.601 4.470 0.420 0.000 0.244 327 S C -0.398 174.212 174.600 0.015 0.000 1.077 327 S CA 2.209 60.422 58.200 0.023 0.000 1.159 327 S CB -1.239 61.981 63.200 0.034 0.000 1.045 327 S HN 0.866 nan 8.310 nan 0.000 0.438 328 P HA -0.191 nan 4.420 nan 0.000 0.218 328 P C 1.461 178.760 177.300 -0.002 0.000 1.148 328 P CA 1.418 64.521 63.100 0.005 0.000 0.822 328 P CB -0.157 31.547 31.700 0.006 0.000 0.784 329 Q N 1.219 121.018 119.800 -0.002 0.000 2.234 329 Q HA -0.163 4.429 4.340 0.420 0.000 0.206 329 Q C 2.204 178.199 176.000 -0.008 0.000 0.980 329 Q CA 2.269 58.068 55.803 -0.007 0.000 0.869 329 Q CB -0.423 28.309 28.738 -0.009 0.000 0.912 329 Q HN 0.322 nan 8.270 nan 0.000 0.436 330 S N 0.154 115.852 115.700 -0.003 0.000 2.365 330 S HA -0.299 4.424 4.470 0.420 0.000 0.225 330 S C 1.820 176.409 174.600 -0.019 0.000 1.039 330 S CA 1.448 59.647 58.200 -0.003 0.000 1.033 330 S CB -0.566 62.638 63.200 0.008 0.000 0.887 330 S HN 0.647 nan 8.310 nan 0.000 0.447 331 E N 1.416 121.602 120.200 -0.024 0.000 2.097 331 E HA -0.275 4.327 4.350 0.420 0.000 0.196 331 E C 2.206 178.786 176.600 -0.033 0.000 1.000 331 E CA 1.523 57.901 56.400 -0.037 0.000 0.804 331 E CB -0.336 29.344 29.700 -0.033 0.000 0.740 331 E HN 0.830 nan 8.360 nan 0.000 0.454 332 E N 0.115 120.302 120.200 -0.023 0.000 2.106 332 E HA -0.187 4.415 4.350 0.420 0.000 0.192 332 E C 2.232 178.820 176.600 -0.021 0.000 0.984 332 E CA 0.941 57.330 56.400 -0.020 0.000 0.806 332 E CB -0.030 29.661 29.700 -0.014 0.000 0.750 332 E HN 0.351 nan 8.360 nan 0.000 0.458 333 L N 0.354 121.566 121.223 -0.019 0.000 2.005 333 L HA -0.101 4.492 4.340 0.420 0.000 0.207 333 L C 2.697 179.553 176.870 -0.024 0.000 1.072 333 L CA 1.030 55.860 54.840 -0.016 0.000 0.744 333 L CB -0.532 41.523 42.059 -0.006 0.000 0.895 333 L HN 0.203 nan 8.230 nan 0.000 0.433 334 A N -0.098 122.700 122.820 -0.036 0.000 2.131 334 A HA -0.138 4.434 4.320 0.420 0.000 0.220 334 A C 2.394 179.936 177.584 -0.069 0.000 1.158 334 A CA 1.656 53.656 52.037 -0.062 0.000 0.665 334 A CB -0.525 18.421 19.000 -0.090 0.000 0.795 334 A HN 0.451 nan 8.150 nan 0.000 0.460 335 A N -0.344 122.445 122.820 -0.052 0.000 1.975 335 A HA 0.026 4.599 4.320 0.420 0.000 0.215 335 A C 1.843 179.406 177.584 -0.034 0.000 1.170 335 A CA 1.146 53.156 52.037 -0.046 0.000 0.656 335 A CB -0.167 18.812 19.000 -0.035 0.000 0.821 335 A HN 0.459 nan 8.150 nan 0.000 0.449 336 K N 0.553 120.937 120.400 -0.028 0.000 2.476 336 K HA 0.311 4.883 4.320 0.420 0.000 0.196 336 K C 0.270 176.858 176.600 -0.021 0.000 1.025 336 K CA 0.171 56.446 56.287 -0.021 0.000 1.138 336 K CB 0.012 32.502 32.500 -0.016 0.000 0.860 336 K HN 0.386 nan 8.250 nan 0.000 0.515 337 A N 1.541 124.344 122.820 -0.029 0.000 2.476 337 A HA 0.042 4.614 4.320 0.420 0.000 0.275 337 A C 0.592 178.161 177.584 -0.024 0.000 1.133 337 A CA 0.185 52.205 52.037 -0.029 0.000 0.797 337 A CB 0.180 19.151 19.000 -0.047 0.000 1.081 337 A HN 0.081 nan 8.150 nan 0.000 0.510 338 K N 2.151 122.542 120.400 -0.015 0.000 2.358 338 K HA 0.212 4.784 4.320 0.420 0.000 0.197 338 K C 1.061 177.656 176.600 -0.008 0.000 1.025 338 K CA 0.651 56.932 56.287 -0.010 0.000 1.104 338 K CB 0.661 33.157 32.500 -0.007 0.000 0.855 338 K HN 0.770 nan 8.250 nan 0.000 0.531 339 G N 0.027 108.821 108.800 -0.010 0.000 2.562 339 G HA2 0.077 4.289 3.960 0.420 0.000 0.275 339 G HA3 0.077 4.289 3.960 0.420 0.000 0.275 339 G C -0.982 173.912 174.900 -0.010 0.000 1.196 339 G CA -0.447 44.650 45.100 -0.007 0.000 0.908 339 G HN 0.201 nan 8.290 nan 0.000 0.524 340 D N -0.757 119.640 120.400 -0.004 0.000 2.304 340 D HA 0.004 4.896 4.640 0.420 0.000 0.250 340 D C 0.837 177.125 176.300 -0.021 0.000 1.107 340 D CA -0.456 53.544 54.000 -0.001 0.000 0.885 340 D CB 0.560 41.369 40.800 0.014 0.000 1.192 340 D HN 0.158 nan 8.370 nan 0.000 0.436 341 N N 2.559 121.246 118.700 -0.021 0.000 2.780 341 N HA -0.094 4.898 4.740 0.420 0.000 0.250 341 N C 0.202 175.639 175.510 -0.123 0.000 1.409 341 N CA 0.175 53.186 53.050 -0.065 0.000 0.965 341 N CB -0.028 38.459 38.487 -0.000 0.000 1.314 341 N HN 0.660 nan 8.380 nan 0.000 0.526 342 E N -2.016 118.124 120.200 -0.100 0.000 2.481 342 E HA 0.082 4.685 4.350 0.420 0.000 0.198 342 E C 0.009 176.522 176.600 -0.145 0.000 1.027 342 E CA -0.145 56.211 56.400 -0.072 0.000 0.900 342 E CB 0.447 30.171 29.700 0.040 0.000 0.993 342 E HN -0.105 nan 8.360 nan 0.000 0.482 343 V N 2.022 121.801 119.914 -0.225 0.000 2.432 343 V HA 0.199 4.571 4.120 0.420 0.000 0.275 343 V C -1.059 174.845 176.094 -0.316 0.000 1.043 343 V CA -0.398 61.818 62.300 -0.139 0.000 0.925 343 V CB 0.161 31.950 31.823 -0.057 0.000 0.985 343 V HN 0.156 nan 8.190 nan 0.000 0.466 344 Y N 3.086 123.456 120.300 0.117 0.000 2.364 344 Y HA 0.622 5.424 4.550 0.420 0.000 0.340 344 Y C -0.012 175.963 175.900 0.124 0.000 0.975 344 Y CA -0.769 57.429 58.100 0.163 0.000 1.089 344 Y CB 2.129 40.682 38.460 0.155 0.000 1.192 344 Y HN 0.337 nan 8.280 nan 0.000 0.454 345 V N 4.327 124.393 119.914 0.253 0.000 2.459 345 V HA 0.471 4.844 4.120 0.420 0.000 0.295 345 V C -0.711 175.517 176.094 0.223 0.000 1.029 345 V CA -0.916 61.442 62.300 0.097 0.000 0.874 345 V CB 1.782 33.537 31.823 -0.112 0.000 0.985 345 V HN 0.506 nan 8.190 nan 0.000 0.438 346 V N 7.002 126.962 119.914 0.077 0.000 2.289 346 V HA 0.296 4.668 4.120 0.420 0.000 0.272 346 V C -1.837 174.169 176.094 -0.146 0.000 1.026 346 V CA -1.180 61.126 62.300 0.010 0.000 0.807 346 V CB 1.640 33.396 31.823 -0.111 0.000 1.044 346 V HN 0.803 nan 8.190 nan 0.000 0.443 347 P HA 0.105 nan 4.420 nan 0.000 0.261 347 P C 0.579 177.435 177.300 -0.740 0.000 1.650 347 P CA 0.033 62.678 63.100 -0.759 0.000 0.846 347 P CB 0.251 31.549 31.700 -0.670 0.000 1.758 348 A N -0.079 122.512 122.820 -0.382 0.000 2.958 348 A HA 0.116 4.689 4.320 0.420 0.000 0.247 348 A C 0.997 178.512 177.584 -0.116 0.000 1.679 348 A CA -0.430 51.495 52.037 -0.187 0.000 1.345 348 A CB -1.521 17.425 19.000 -0.090 0.000 1.013 348 A HN 0.040 nan 8.150 nan 0.000 0.641 349 F N 0.640 120.524 119.950 -0.109 0.000 2.147 349 F HA -0.191 4.588 4.527 0.420 0.000 0.301 349 F C 2.361 178.104 175.800 -0.095 0.000 1.084 349 F CA 2.077 59.979 58.000 -0.163 0.000 1.268 349 F CB -0.883 37.972 39.000 -0.242 0.000 1.009 349 F HN 0.491 nan 8.300 nan 0.000 0.486 350 T N -2.474 112.148 114.554 0.113 0.000 3.296 350 T HA 0.618 5.220 4.350 0.420 0.000 0.285 350 T C 0.506 175.220 174.700 0.022 0.000 1.014 350 T CA 0.038 62.164 62.100 0.044 0.000 0.920 350 T CB -0.107 68.754 68.868 -0.012 0.000 1.143 350 T HN 0.560 nan 8.240 nan 0.000 0.522 351 G N 1.219 110.043 108.800 0.040 0.000 2.663 351 G HA2 -0.007 4.205 3.960 0.420 0.000 0.686 351 G HA3 -0.007 4.205 3.960 0.420 0.000 0.686 351 G C -0.935 174.003 174.900 0.063 0.000 1.288 351 G CA -1.015 44.113 45.100 0.046 0.000 0.836 351 G HN 0.527 nan 8.290 nan 0.000 0.584 352 L N 0.928 122.186 121.223 0.058 0.000 2.418 352 L HA 0.638 5.231 4.340 0.420 0.000 0.265 352 L C 1.643 178.542 176.870 0.049 0.000 1.143 352 L CA 0.178 55.052 54.840 0.057 0.000 0.809 352 L CB 0.960 43.032 42.059 0.023 0.000 1.124 352 L HN 1.014 nan 8.230 nan 0.000 0.456 353 G N 0.338 109.083 108.800 -0.091 0.000 2.849 353 G HA2 0.594 4.806 3.960 0.420 0.000 0.174 353 G HA3 0.594 4.806 3.960 0.420 0.000 0.174 353 G C -0.652 173.779 174.900 -0.781 0.000 1.370 353 G CA -0.213 44.545 45.100 -0.571 0.000 1.040 353 G HN 0.742 nan 8.290 nan 0.000 0.582 354 A N 0.646 122.932 122.820 -0.890 0.000 2.425 354 A HA 0.549 5.121 4.320 0.420 0.000 0.249 354 A C -1.650 175.753 177.584 -0.302 0.000 1.084 354 A CA -0.886 50.867 52.037 -0.473 0.000 0.781 354 A CB 0.472 19.409 19.000 -0.104 0.000 1.019 354 A HN 0.380 nan 8.150 nan 0.000 0.490 355 P HA 0.186 nan 4.420 nan 0.000 0.257 355 P C -0.505 176.681 177.300 -0.191 0.000 1.737 355 P CA 0.228 63.227 63.100 -0.170 0.000 1.130 355 P CB -0.036 31.573 31.700 -0.153 0.000 1.572 356 Y N -1.804 118.524 120.300 0.046 0.000 2.353 356 Y HA 0.168 4.970 4.550 0.420 0.000 0.294 356 Y C 0.713 176.755 175.900 0.238 0.000 1.135 356 Y CA 0.223 58.383 58.100 0.100 0.000 1.176 356 Y CB -0.850 37.618 38.460 0.012 0.000 1.124 356 Y HN -0.092 nan 8.280 nan 0.000 0.537 357 W N 2.012 123.474 121.300 0.270 0.000 6.190 357 W HA -0.220 4.694 4.660 0.423 0.000 0.423 357 W C -0.501 176.129 176.519 0.186 0.000 1.680 357 W CA 0.532 58.014 57.345 0.229 0.000 1.036 357 W CB -1.076 28.499 29.460 0.192 0.000 2.908 357 W HN 0.095 nan 8.180 nan 0.000 1.429 358 D N 0.384 120.953 120.400 0.282 0.000 2.464 358 D HA 0.259 5.151 4.640 0.420 0.000 0.243 358 D C 1.200 177.586 176.300 0.144 0.000 1.104 358 D CA 0.472 54.585 54.000 0.189 0.000 0.883 358 D CB 0.818 41.690 40.800 0.119 0.000 1.050 358 D HN 0.046 nan 8.370 nan 0.000 0.524 359 S N 2.681 118.473 115.700 0.153 0.000 2.474 359 S HA -0.095 4.627 4.470 0.420 0.000 0.235 359 S C 1.141 175.783 174.600 0.070 0.000 0.997 359 S CA 0.478 58.743 58.200 0.108 0.000 0.949 359 S CB 0.176 63.445 63.200 0.115 0.000 0.766 359 S HN 0.342 nan 8.310 nan 0.000 0.517 360 E N 1.744 121.981 120.200 0.063 0.000 2.385 360 E HA 0.378 4.980 4.350 0.420 0.000 0.194 360 E C 0.983 177.606 176.600 0.039 0.000 1.013 360 E CA 0.483 56.905 56.400 0.037 0.000 0.866 360 E CB -0.425 29.287 29.700 0.019 0.000 0.832 360 E HN 0.683 nan 8.360 nan 0.000 0.500 361 A N 1.843 124.690 122.820 0.046 0.000 2.406 361 A HA 0.362 4.934 4.320 0.420 0.000 0.243 361 A C 0.507 178.132 177.584 0.067 0.000 1.082 361 A CA -0.032 52.037 52.037 0.053 0.000 0.786 361 A CB 0.555 19.560 19.000 0.009 0.000 1.029 361 A HN -0.089 nan 8.150 nan 0.000 0.495 362 R N -0.171 120.389 120.500 0.101 0.000 2.885 362 R HA 0.507 5.099 4.340 0.420 0.000 0.260 362 R C 0.293 176.620 176.300 0.045 0.000 1.107 362 R CA -0.213 55.944 56.100 0.095 0.000 0.978 362 R CB 0.929 31.324 30.300 0.158 0.000 1.227 362 R HN 0.946 nan 8.270 nan 0.000 0.473 363 G N 0.013 108.830 108.800 0.029 0.000 2.380 363 G HA2 0.423 4.635 3.960 0.420 0.000 0.242 363 G HA3 0.423 4.635 3.960 0.420 0.000 0.242 363 G C -0.645 174.227 174.900 -0.046 0.000 1.298 363 G CA 0.327 45.390 45.100 -0.061 0.000 0.878 363 G HN 0.585 nan 8.290 nan 0.000 0.542 364 A N 1.064 123.833 122.820 -0.084 0.000 2.594 364 A HA 0.807 5.379 4.320 0.420 0.000 0.291 364 A C -1.109 176.341 177.584 -0.223 0.000 1.105 364 A CA -0.546 51.381 52.037 -0.182 0.000 0.694 364 A CB 1.921 20.823 19.000 -0.164 0.000 1.291 364 A HN 1.303 nan 8.150 nan 0.000 0.410 365 V N 0.407 120.040 119.914 -0.469 0.000 2.760 365 V HA 0.722 5.094 4.120 0.420 0.000 0.309 365 V C -1.271 174.408 176.094 -0.691 0.000 1.077 365 V CA -0.351 61.754 62.300 -0.325 0.000 0.910 365 V CB 1.359 33.161 31.823 -0.036 0.000 1.008 365 V HN 0.756 nan 8.190 nan 0.000 0.424 366 F N 0.734 120.711 119.950 0.045 0.000 2.611 366 F HA 0.787 5.566 4.527 0.420 0.000 0.324 366 F C 1.113 176.966 175.800 0.089 0.000 1.061 366 F CA 0.030 58.059 58.000 0.048 0.000 0.954 366 F CB 2.079 41.091 39.000 0.020 0.000 1.301 366 F HN 0.754 nan 8.300 nan 0.000 0.482 367 G N 1.063 110.022 108.800 0.265 0.000 2.148 367 G HA2 -0.274 3.938 3.960 0.420 0.000 0.254 367 G HA3 -0.274 3.938 3.960 0.420 0.000 0.254 367 G C -0.230 174.733 174.900 0.105 0.000 0.981 367 G CA -0.335 44.873 45.100 0.179 0.000 0.670 367 G HN 0.524 nan 8.290 nan 0.000 0.528 368 L N 1.609 122.882 121.223 0.083 0.000 2.455 368 L HA 0.504 5.096 4.340 0.420 0.000 0.272 368 L C 1.261 178.158 176.870 0.045 0.000 1.174 368 L CA 0.729 55.607 54.840 0.063 0.000 0.869 368 L CB 0.694 42.784 42.059 0.052 0.000 1.130 368 L HN 0.466 nan 8.230 nan 0.000 0.474 369 T N -0.912 113.665 114.554 0.039 0.000 2.864 369 T HA 0.324 4.926 4.350 0.420 0.000 0.289 369 T C 0.701 175.412 174.700 0.017 0.000 1.082 369 T CA -0.953 61.163 62.100 0.026 0.000 1.009 369 T CB 1.723 70.607 68.868 0.027 0.000 1.234 369 T HN 0.544 nan 8.240 nan 0.000 0.526 370 R N -0.018 120.488 120.500 0.010 0.000 2.159 370 R HA 0.044 4.636 4.340 0.420 0.000 0.237 370 R C 1.873 178.175 176.300 0.003 0.000 1.131 370 R CA 1.631 57.733 56.100 0.003 0.000 0.982 370 R CB -0.827 29.473 30.300 0.000 0.000 0.868 370 R HN 0.842 nan 8.270 nan 0.000 0.453 371 G N -0.673 108.131 108.800 0.008 0.000 3.371 371 G HA2 0.035 4.247 3.960 0.420 0.000 0.248 371 G HA3 0.035 4.247 3.960 0.420 0.000 0.248 371 G C -0.398 174.509 174.900 0.012 0.000 1.161 371 G CA -0.267 44.837 45.100 0.007 0.000 0.796 371 G HN 0.122 nan 8.290 nan 0.000 0.539 372 T N 1.785 116.351 114.554 0.019 0.000 2.749 372 T HA 0.433 5.035 4.350 0.420 0.000 0.295 372 T C 0.766 175.482 174.700 0.027 0.000 0.936 372 T CA -0.094 62.027 62.100 0.035 0.000 1.060 372 T CB 1.195 70.101 68.868 0.064 0.000 0.904 372 T HN 0.322 nan 8.240 nan 0.000 0.500 373 T N 0.537 115.108 114.554 0.029 0.000 2.923 373 T HA 0.411 5.013 4.350 0.420 0.000 0.281 373 T C 1.433 176.154 174.700 0.036 0.000 0.995 373 T CA -1.039 61.070 62.100 0.014 0.000 0.985 373 T CB 1.353 70.224 68.868 0.005 0.000 1.114 373 T HN 0.475 nan 8.240 nan 0.000 0.548 374 K N 0.164 120.566 120.400 0.003 0.000 2.103 374 K HA -0.197 4.375 4.320 0.420 0.000 0.207 374 K C 1.829 178.470 176.600 0.067 0.000 1.048 374 K CA 1.760 58.054 56.287 0.010 0.000 0.930 374 K CB -0.220 32.260 32.500 -0.032 0.000 0.716 374 K HN 0.643 nan 8.250 nan 0.000 0.444 375 E N 1.235 121.455 120.200 0.034 0.000 2.058 375 E HA -0.183 4.419 4.350 0.420 0.000 0.194 375 E C 1.750 178.369 176.600 0.031 0.000 0.997 375 E CA 1.720 58.134 56.400 0.023 0.000 0.801 375 E CB -0.190 29.509 29.700 -0.000 0.000 0.746 375 E HN 0.388 nan 8.360 nan 0.000 0.450 376 D N -0.401 120.023 120.400 0.040 0.000 2.144 376 D HA -0.155 4.737 4.640 0.420 0.000 0.199 376 D C 1.793 178.125 176.300 0.054 0.000 0.984 376 D CA 0.710 54.724 54.000 0.024 0.000 0.834 376 D CB -0.269 40.548 40.800 0.028 0.000 0.955 376 D HN 0.153 nan 8.370 nan 0.000 0.465 377 F N 1.386 121.320 119.950 -0.027 0.000 2.186 377 F HA -0.164 4.616 4.527 0.420 0.000 0.299 377 F C 2.255 178.058 175.800 0.004 0.000 1.090 377 F CA 0.821 58.819 58.000 -0.004 0.000 1.307 377 F CB -0.002 38.997 39.000 -0.003 0.000 1.019 377 F HN -0.254 nan 8.300 nan 0.000 0.489 378 V N 0.632 120.648 119.914 0.170 0.000 2.379 378 V HA -0.244 4.128 4.120 0.420 0.000 0.245 378 V C 2.537 178.606 176.094 -0.040 0.000 1.044 378 V CA 2.091 64.438 62.300 0.078 0.000 1.036 378 V CB -0.642 31.224 31.823 0.071 0.000 0.664 378 V HN 0.277 nan 8.190 nan 0.000 0.453 379 R N 0.299 120.756 120.500 -0.071 0.000 2.081 379 R HA -0.165 4.427 4.340 0.420 0.000 0.235 379 R C 2.274 178.455 176.300 -0.197 0.000 1.131 379 R CA 1.737 57.747 56.100 -0.149 0.000 0.960 379 R CB -0.441 29.765 30.300 -0.157 0.000 0.856 379 R HN 0.474 nan 8.270 nan 0.000 0.436 380 A N -0.006 122.708 122.820 -0.177 0.000 1.902 380 A HA -0.129 4.444 4.320 0.420 0.000 0.217 380 A C 2.155 179.662 177.584 -0.129 0.000 1.181 380 A CA 1.994 53.931 52.037 -0.167 0.000 0.623 380 A CB -0.865 18.020 19.000 -0.192 0.000 0.818 380 A HN 0.472 nan 8.150 nan 0.000 0.443 381 T N 0.559 115.010 114.554 -0.172 0.000 2.720 381 T HA -0.110 4.493 4.350 0.420 0.000 0.268 381 T C 1.807 176.476 174.700 -0.051 0.000 1.037 381 T CA 1.484 63.528 62.100 -0.093 0.000 1.144 381 T CB -0.380 68.468 68.868 -0.033 0.000 0.864 381 T HN 0.374 nan 8.240 nan 0.000 0.444 382 L N 0.742 121.910 121.223 -0.091 0.000 1.994 382 L HA -0.135 4.457 4.340 0.420 0.000 0.208 382 L C 2.873 179.643 176.870 -0.167 0.000 1.071 382 L CA 1.432 56.201 54.840 -0.118 0.000 0.745 382 L CB -0.647 41.316 42.059 -0.158 0.000 0.892 382 L HN 0.311 nan 8.230 nan 0.000 0.431 383 Q N -0.201 119.444 119.800 -0.259 0.000 2.368 383 Q HA -0.190 4.402 4.340 0.420 0.000 0.210 383 Q C 2.317 178.194 176.000 -0.204 0.000 0.982 383 Q CA 1.109 56.697 55.803 -0.358 0.000 0.884 383 Q CB -0.307 28.072 28.738 -0.599 0.000 0.933 383 Q HN 0.555 nan 8.270 nan 0.000 0.460 384 A N 0.778 123.569 122.820 -0.048 0.000 1.873 384 A HA -0.210 4.362 4.320 0.420 0.000 0.218 384 A C 2.286 179.755 177.584 -0.191 0.000 1.193 384 A CA 1.779 53.793 52.037 -0.039 0.000 0.629 384 A CB -1.097 17.983 19.000 0.132 0.000 0.826 384 A HN 0.311 nan 8.150 nan 0.000 0.447 385 V N -0.362 119.499 119.914 -0.089 0.000 2.469 385 V HA -0.170 4.202 4.120 0.420 0.000 0.251 385 V C 2.722 178.778 176.094 -0.063 0.000 1.064 385 V CA 2.317 64.590 62.300 -0.045 0.000 1.066 385 V CB -0.761 31.087 31.823 0.043 0.000 0.667 385 V HN 0.639 nan 8.190 nan 0.000 0.461 386 A N -1.214 121.528 122.820 -0.130 0.000 1.873 386 A HA -0.155 4.417 4.320 0.420 0.000 0.215 386 A C 2.009 179.453 177.584 -0.233 0.000 1.186 386 A CA 1.875 53.822 52.037 -0.150 0.000 0.616 386 A CB -0.840 18.104 19.000 -0.093 0.000 0.823 386 A HN 0.617 nan 8.150 nan 0.000 0.442 387 Y N -0.189 119.913 120.300 -0.331 0.000 2.181 387 Y HA -0.211 4.591 4.550 0.420 0.000 0.288 387 Y C 2.644 178.273 175.900 -0.452 0.000 1.146 387 Y CA 1.659 59.405 58.100 -0.589 0.000 1.164 387 Y CB -0.663 36.862 38.460 -1.559 0.000 0.982 387 Y HN 0.430 nan 8.280 nan 0.000 0.515 388 Q N -0.653 119.005 119.800 -0.237 0.000 2.230 388 Q HA -0.130 4.463 4.340 0.420 0.000 0.202 388 Q C 2.238 178.254 176.000 0.028 0.000 0.963 388 Q CA 1.205 57.055 55.803 0.078 0.000 0.866 388 Q CB -0.047 28.781 28.738 0.151 0.000 0.931 388 Q HN 0.365 nan 8.270 nan 0.000 0.452 389 S N 0.443 116.122 115.700 -0.035 0.000 2.419 389 S HA -0.131 4.591 4.470 0.420 0.000 0.233 389 S C 1.627 176.203 174.600 -0.039 0.000 1.016 389 S CA 1.059 59.234 58.200 -0.042 0.000 0.974 389 S CB -0.051 63.139 63.200 -0.016 0.000 0.786 389 S HN 0.296 nan 8.310 nan 0.000 0.492 390 K N 0.793 121.169 120.400 -0.041 0.000 2.228 390 K HA -0.051 4.521 4.320 0.420 0.000 0.202 390 K C 0.994 177.604 176.600 0.017 0.000 1.051 390 K CA 0.994 57.231 56.287 -0.084 0.000 0.960 390 K CB 0.055 32.410 32.500 -0.241 0.000 0.743 390 K HN 0.169 nan 8.250 nan 0.000 0.458 391 D N 0.338 120.824 120.400 0.144 0.000 2.149 391 D HA -0.118 4.774 4.640 0.420 0.000 0.201 391 D C 1.902 178.220 176.300 0.029 0.000 0.972 391 D CA 0.943 55.043 54.000 0.167 0.000 0.835 391 D CB 0.072 40.992 40.800 0.201 0.000 0.966 391 D HN 0.029 nan 8.370 nan 0.000 0.476 392 V N 1.405 121.320 119.914 0.002 0.000 2.323 392 V HA -0.164 4.209 4.120 0.420 0.000 0.244 392 V C 2.543 178.637 176.094 0.000 0.000 1.041 392 V CA 0.977 63.269 62.300 -0.013 0.000 1.025 392 V CB -0.254 31.550 31.823 -0.032 0.000 0.656 392 V HN 0.151 nan 8.190 nan 0.000 0.451 393 I N 0.198 120.761 120.570 -0.012 0.000 2.394 393 I HA -0.208 4.215 4.170 0.420 0.000 0.251 393 I C 2.145 178.255 176.117 -0.010 0.000 1.136 393 I CA 1.479 62.770 61.300 -0.015 0.000 1.425 393 I CB -0.423 37.555 38.000 -0.036 0.000 1.079 393 I HN 0.327 nan 8.210 nan 0.000 0.425 394 D N 0.512 120.906 120.400 -0.010 0.000 2.097 394 D HA -0.144 4.749 4.640 0.420 0.000 0.197 394 D C 2.214 178.526 176.300 0.019 0.000 0.984 394 D CA 1.569 55.570 54.000 0.003 0.000 0.826 394 D CB -0.238 40.578 40.800 0.027 0.000 0.973 394 D HN 0.185 nan 8.370 nan 0.000 0.460 395 T N 0.296 114.864 114.554 0.023 0.000 2.708 395 T HA -0.189 4.413 4.350 0.420 0.000 0.266 395 T C 1.972 176.692 174.700 0.034 0.000 1.037 395 T CA 1.032 63.149 62.100 0.028 0.000 1.146 395 T CB -0.310 68.573 68.868 0.024 0.000 0.865 395 T HN 0.107 nan 8.240 nan 0.000 0.435 396 M N 0.647 120.267 119.600 0.034 0.000 2.202 396 M HA -0.114 4.618 4.480 0.420 0.000 0.262 396 M C 2.234 178.552 176.300 0.030 0.000 1.063 396 M CA 1.546 56.870 55.300 0.039 0.000 1.097 396 M CB -0.091 32.531 32.600 0.036 0.000 1.382 396 M HN 0.080 nan 8.290 nan 0.000 0.413 397 K N -0.213 120.199 120.400 0.020 0.000 2.167 397 K HA -0.171 4.401 4.320 0.420 0.000 0.203 397 K C 2.002 178.613 176.600 0.018 0.000 1.052 397 K CA 1.138 57.434 56.287 0.015 0.000 0.956 397 K CB 0.048 32.551 32.500 0.004 0.000 0.735 397 K HN 0.248 nan 8.250 nan 0.000 0.451 398 K N 0.489 120.902 120.400 0.022 0.000 2.044 398 K HA -0.089 4.484 4.320 0.420 0.000 0.204 398 K C 0.863 177.479 176.600 0.026 0.000 1.049 398 K CA 1.545 57.846 56.287 0.024 0.000 0.945 398 K CB 0.168 32.684 32.500 0.027 0.000 0.724 398 K HN 0.093 nan 8.250 nan 0.000 0.440 399 D N 0.103 120.522 120.400 0.032 0.000 2.371 399 D HA -0.010 4.883 4.640 0.420 0.000 0.234 399 D C 0.451 176.770 176.300 0.032 0.000 1.049 399 D CA 0.563 54.584 54.000 0.035 0.000 0.907 399 D CB 0.645 41.473 40.800 0.047 0.000 0.891 399 D HN 0.091 nan 8.370 nan 0.000 0.531 400 S N -1.666 114.050 115.700 0.027 0.000 2.744 400 S HA 0.253 4.975 4.470 0.420 0.000 0.265 400 S C 1.512 176.123 174.600 0.019 0.000 1.065 400 S CA 0.153 58.368 58.200 0.025 0.000 1.191 400 S CB 1.556 64.774 63.200 0.030 0.000 1.150 400 S HN 0.298 nan 8.310 nan 0.000 0.646 401 G N 2.289 111.099 108.800 0.017 0.000 2.216 401 G HA2 -0.306 3.906 3.960 0.420 0.000 0.269 401 G HA3 -0.306 3.906 3.960 0.420 0.000 0.269 401 G C 0.284 175.191 174.900 0.012 0.000 0.981 401 G CA 1.037 46.145 45.100 0.013 0.000 0.658 401 G HN 0.541 nan 8.290 nan 0.000 0.539 402 I N -0.211 120.367 120.570 0.014 0.000 3.322 402 I HA 0.377 4.799 4.170 0.420 0.000 0.296 402 I C 0.451 176.573 176.117 0.009 0.000 1.101 402 I CA -0.471 60.837 61.300 0.013 0.000 1.166 402 I CB 0.516 38.527 38.000 0.017 0.000 1.475 402 I HN 0.016 nan 8.210 nan 0.000 0.665 403 D N 1.586 121.990 120.400 0.006 0.000 2.433 403 D HA 0.403 5.296 4.640 0.420 0.000 0.236 403 D C -1.186 175.114 176.300 -0.000 0.000 1.026 403 D CA -0.371 53.630 54.000 0.001 0.000 0.884 403 D CB 2.052 42.852 40.800 -0.000 0.000 1.384 403 D HN 0.110 nan 8.370 nan 0.000 0.477 404 I N 4.867 125.433 120.570 -0.006 0.000 2.555 404 I HA 0.191 4.614 4.170 0.420 0.000 0.275 404 I C -1.556 174.554 176.117 -0.012 0.000 1.082 404 I CA -1.964 59.332 61.300 -0.008 0.000 1.167 404 I CB 0.772 38.765 38.000 -0.012 0.000 1.312 404 I HN 0.224 nan 8.210 nan 0.000 0.493 405 P HA 0.021 nan 4.420 nan 0.000 0.219 405 P C 0.363 177.658 177.300 -0.008 0.000 1.154 405 P CA 0.609 63.704 63.100 -0.009 0.000 0.826 405 P CB 1.211 32.907 31.700 -0.007 0.000 0.795 406 L N -0.337 120.883 121.223 -0.005 0.000 2.354 406 L HA 0.695 5.287 4.340 0.420 0.000 0.264 406 L C -1.443 175.428 176.870 0.002 0.000 1.008 406 L CA -1.328 53.512 54.840 -0.001 0.000 0.819 406 L CB 1.946 44.003 42.059 -0.003 0.000 1.339 406 L HN -0.186 nan 8.230 nan 0.000 0.420 407 L N 3.710 124.940 121.223 0.012 0.000 2.439 407 L HA 0.576 5.168 4.340 0.420 0.000 0.270 407 L C -1.272 175.618 176.870 0.033 0.000 0.972 407 L CA -0.375 54.474 54.840 0.016 0.000 0.836 407 L CB 1.509 43.578 42.059 0.016 0.000 1.255 407 L HN 0.491 nan 8.230 nan 0.000 0.404 408 K N 4.320 124.733 120.400 0.021 0.000 2.172 408 K HA 0.706 5.278 4.320 0.420 0.000 0.276 408 K C -0.747 175.885 176.600 0.053 0.000 1.013 408 K CA -0.409 55.895 56.287 0.029 0.000 0.913 408 K CB 2.020 34.516 32.500 -0.007 0.000 1.055 408 K HN 0.562 nan 8.250 nan 0.000 0.461 409 V N -0.522 119.451 119.914 0.099 0.000 2.876 409 V HA 0.668 5.040 4.120 0.420 0.000 0.312 409 V C -0.633 175.554 176.094 0.156 0.000 1.085 409 V CA -0.803 61.593 62.300 0.159 0.000 0.945 409 V CB 2.275 34.289 31.823 0.317 0.000 1.017 409 V HN 0.933 nan 8.190 nan 0.000 0.428 410 D N 1.066 121.568 120.400 0.170 0.000 2.921 410 D HA 0.690 5.582 4.640 0.420 0.000 0.329 410 D C 0.202 176.619 176.300 0.196 0.000 1.293 410 D CA -0.025 54.065 54.000 0.149 0.000 0.964 410 D CB 1.296 42.146 40.800 0.083 0.000 1.435 410 D HN 2.034 nan 8.370 nan 0.000 0.548 411 G N -1.788 107.101 108.800 0.148 0.000 2.756 411 G HA2 0.170 4.382 3.960 0.420 0.000 0.678 411 G HA3 0.170 4.382 3.960 0.420 0.000 0.678 411 G C 0.747 175.739 174.900 0.154 0.000 1.349 411 G CA 0.385 45.581 45.100 0.160 0.000 0.847 411 G HN 0.972 nan 8.290 nan 0.000 0.548 412 G N 0.172 109.057 108.800 0.141 0.000 2.587 412 G HA2 0.199 4.411 3.960 0.420 0.000 0.217 412 G HA3 0.199 4.411 3.960 0.420 0.000 0.217 412 G C 2.285 177.237 174.900 0.086 0.000 1.240 412 G CA 3.209 48.374 45.100 0.108 0.000 0.794 412 G HN 2.223 nan 8.290 nan 0.000 0.580 413 A N 0.873 123.752 122.820 0.098 0.000 2.148 413 A HA 0.168 4.740 4.320 0.420 0.000 0.222 413 A C 2.637 180.167 177.584 -0.090 0.000 1.161 413 A CA 2.186 54.228 52.037 0.008 0.000 0.662 413 A CB -0.594 18.416 19.000 0.015 0.000 0.799 413 A HN 1.006 nan 8.150 nan 0.000 0.466 414 A N -0.623 122.196 122.820 -0.002 0.000 2.172 414 A HA -0.068 4.504 4.320 0.420 0.000 0.216 414 A C 1.966 179.540 177.584 -0.016 0.000 1.154 414 A CA 1.403 53.420 52.037 -0.033 0.000 0.701 414 A CB -0.341 18.734 19.000 0.126 0.000 0.789 414 A HN 0.545 nan 8.150 nan 0.000 0.465 415 K N 0.080 120.483 120.400 0.005 0.000 2.280 415 K HA -0.092 4.481 4.320 0.420 0.000 0.202 415 K C 0.400 176.995 176.600 -0.008 0.000 1.047 415 K CA 0.326 56.626 56.287 0.021 0.000 0.942 415 K CB -0.107 32.408 32.500 0.025 0.000 0.739 415 K HN 0.406 nan 8.250 nan 0.000 0.457 416 N N 1.987 120.647 118.700 -0.067 0.000 2.406 416 N HA -0.054 4.938 4.740 0.420 0.000 0.265 416 N C -0.267 175.157 175.510 -0.143 0.000 1.203 416 N CA 0.370 53.362 53.050 -0.097 0.000 0.945 416 N CB 1.062 39.468 38.487 -0.135 0.000 1.165 416 N HN 0.010 nan 8.380 nan 0.000 0.485 417 D N 3.325 123.683 120.400 -0.069 0.000 2.097 417 D HA -0.107 4.786 4.640 0.420 0.000 0.195 417 D C 1.783 177.961 176.300 -0.204 0.000 0.989 417 D CA 1.108 55.067 54.000 -0.068 0.000 0.827 417 D CB 0.172 41.039 40.800 0.112 0.000 0.966 417 D HN 0.543 nan 8.370 nan 0.000 0.456 418 L N -0.046 121.103 121.223 -0.122 0.000 2.131 418 L HA -0.143 4.449 4.340 0.420 0.000 0.210 418 L C 2.180 178.955 176.870 -0.159 0.000 1.092 418 L CA 0.452 55.223 54.840 -0.115 0.000 0.759 418 L CB -0.276 41.730 42.059 -0.090 0.000 0.903 418 L HN 0.135 nan 8.230 nan 0.000 0.435 419 L N -1.063 120.030 121.223 -0.216 0.000 2.179 419 L HA -0.093 4.499 4.340 0.420 0.000 0.208 419 L C 2.353 179.042 176.870 -0.302 0.000 1.096 419 L CA 1.497 56.202 54.840 -0.226 0.000 0.779 419 L CB -0.262 41.634 42.059 -0.271 0.000 0.922 419 L HN 0.128 nan 8.230 nan 0.000 0.443 420 M N -1.113 118.178 119.600 -0.514 0.000 2.156 420 M HA -0.108 4.624 4.480 0.420 0.000 0.264 420 M C 2.256 178.150 176.300 -0.676 0.000 1.067 420 M CA 1.343 56.202 55.300 -0.734 0.000 1.131 420 M CB -1.210 30.605 32.600 -1.309 0.000 1.368 420 M HN 0.338 nan 8.290 nan 0.000 0.416 421 Q N 0.392 119.807 119.800 -0.642 0.000 2.050 421 Q HA -0.165 4.428 4.340 0.420 0.000 0.202 421 Q C 1.948 177.869 176.000 -0.131 0.000 0.980 421 Q CA 1.809 57.464 55.803 -0.247 0.000 0.840 421 Q CB -0.706 27.990 28.738 -0.070 0.000 0.898 421 Q HN 0.402 nan 8.270 nan 0.000 0.424 422 F N 0.756 120.561 119.950 -0.241 0.000 2.102 422 F HA -0.194 4.585 4.527 0.420 0.000 0.298 422 F C 2.230 177.893 175.800 -0.229 0.000 1.105 422 F CA 2.033 59.906 58.000 -0.212 0.000 1.239 422 F CB -0.557 38.298 39.000 -0.241 0.000 0.991 422 F HN 0.236 nan 8.300 nan 0.000 0.474 423 Q N 0.893 120.547 119.800 -0.245 0.000 2.135 423 Q HA -0.151 4.442 4.340 0.420 0.000 0.204 423 Q C 2.055 177.886 176.000 -0.281 0.000 0.981 423 Q CA 2.138 57.767 55.803 -0.290 0.000 0.856 423 Q CB -0.686 27.933 28.738 -0.198 0.000 0.902 423 Q HN 0.475 nan 8.270 nan 0.000 0.425 424 A N 0.165 122.853 122.820 -0.220 0.000 1.898 424 A HA -0.122 4.450 4.320 0.420 0.000 0.214 424 A C 1.784 179.266 177.584 -0.170 0.000 1.183 424 A CA 1.377 53.334 52.037 -0.134 0.000 0.622 424 A CB -0.497 18.487 19.000 -0.027 0.000 0.824 424 A HN 0.468 nan 8.150 nan 0.000 0.444 425 D N 0.337 120.602 120.400 -0.225 0.000 2.117 425 D HA -0.138 4.754 4.640 0.420 0.000 0.197 425 D C 1.851 177.978 176.300 -0.288 0.000 0.987 425 D CA 1.136 55.005 54.000 -0.219 0.000 0.829 425 D CB -0.232 40.442 40.800 -0.210 0.000 0.961 425 D HN 0.314 nan 8.370 nan 0.000 0.460 426 I N 0.859 121.139 120.570 -0.484 0.000 2.286 426 I HA -0.148 4.275 4.170 0.420 0.000 0.245 426 I C 2.536 178.471 176.117 -0.303 0.000 1.104 426 I CA 0.709 61.748 61.300 -0.436 0.000 1.397 426 I CB -0.872 36.735 38.000 -0.655 0.000 1.072 426 I HN 0.019 nan 8.210 nan 0.000 0.417 427 L N 0.059 121.120 121.223 -0.270 0.000 2.240 427 L HA -0.104 4.488 4.340 0.420 0.000 0.211 427 L C 0.569 177.352 176.870 -0.145 0.000 1.106 427 L CA 0.587 55.307 54.840 -0.200 0.000 0.793 427 L CB -0.397 41.570 42.059 -0.152 0.000 0.927 427 L HN 0.265 nan 8.230 nan 0.000 0.446 428 D N 0.642 120.964 120.400 -0.130 0.000 2.699 428 D HA -0.210 4.683 4.640 0.420 0.000 0.239 428 D C -0.356 175.907 176.300 -0.061 0.000 1.136 428 D CA 0.839 54.788 54.000 -0.086 0.000 0.668 428 D CB -0.870 39.884 40.800 -0.077 0.000 1.060 428 D HN 0.500 nan 8.370 nan 0.000 0.429 429 I N -3.718 116.820 120.570 -0.054 0.000 3.181 429 I HA 0.602 5.024 4.170 0.420 0.000 0.311 429 I C -0.689 175.420 176.117 -0.013 0.000 1.287 429 I CA -1.256 60.025 61.300 -0.032 0.000 0.958 429 I CB 1.654 39.633 38.000 -0.035 0.000 1.294 429 I HN -0.271 nan 8.210 nan 0.000 0.467 430 D N 1.983 122.384 120.400 0.001 0.000 2.372 430 D HA 0.514 5.406 4.640 0.420 0.000 0.243 430 D C -0.759 175.566 176.300 0.042 0.000 1.121 430 D CA 0.277 54.290 54.000 0.022 0.000 0.898 430 D CB 1.756 42.563 40.800 0.012 0.000 1.202 430 D HN 0.389 nan 8.370 nan 0.000 0.428 431 V N 2.475 122.444 119.914 0.093 0.000 2.447 431 V HA 0.247 4.619 4.120 0.420 0.000 0.292 431 V C -0.560 175.647 176.094 0.189 0.000 1.021 431 V CA -0.759 61.622 62.300 0.134 0.000 0.850 431 V CB 1.392 33.303 31.823 0.146 0.000 1.005 431 V HN 0.437 nan 8.190 nan 0.000 0.426 432 Q N 4.262 124.133 119.800 0.119 0.000 2.368 432 Q HA 0.483 5.075 4.340 0.420 0.000 0.263 432 Q C -0.167 175.898 176.000 0.108 0.000 1.009 432 Q CA -0.650 55.204 55.803 0.085 0.000 0.818 432 Q CB 1.474 30.225 28.738 0.022 0.000 1.239 432 Q HN 0.729 nan 8.270 nan 0.000 0.464 433 R N 2.244 122.832 120.500 0.147 0.000 2.390 433 R HA 0.451 5.043 4.340 0.420 0.000 0.291 433 R C -0.532 175.813 176.300 0.075 0.000 1.070 433 R CA 0.025 56.215 56.100 0.150 0.000 1.014 433 R CB 0.802 31.245 30.300 0.237 0.000 1.007 433 R HN 0.704 nan 8.270 nan 0.000 0.466 434 A N 3.169 126.029 122.820 0.066 0.000 2.507 434 A HA 0.217 4.789 4.320 0.420 0.000 0.235 434 A C 1.165 178.772 177.584 0.038 0.000 1.070 434 A CA 0.561 52.620 52.037 0.036 0.000 0.768 434 A CB 0.248 19.267 19.000 0.031 0.000 1.011 434 A HN 1.005 nan 8.150 nan 0.000 0.502 435 A N 1.606 124.440 122.820 0.024 0.000 2.067 435 A HA -0.001 4.571 4.320 0.420 0.000 0.219 435 A C 0.774 178.383 177.584 0.042 0.000 1.158 435 A CA 1.366 53.419 52.037 0.027 0.000 0.661 435 A CB -0.493 18.520 19.000 0.021 0.000 0.801 435 A HN 1.031 nan 8.150 nan 0.000 0.452 436 N N -0.350 118.378 118.700 0.047 0.000 2.549 436 N HA 0.310 5.303 4.740 0.420 0.000 0.281 436 N C 0.111 175.657 175.510 0.060 0.000 1.084 436 N CA -0.527 52.560 53.050 0.061 0.000 0.862 436 N CB 0.953 39.487 38.487 0.078 0.000 1.333 436 N HN 0.090 nan 8.380 nan 0.000 0.523 437 L N 0.399 121.664 121.223 0.069 0.000 2.089 437 L HA -0.168 4.425 4.340 0.420 0.000 0.213 437 L C 0.785 177.699 176.870 0.073 0.000 1.079 437 L CA 1.304 56.190 54.840 0.077 0.000 0.758 437 L CB -0.250 41.860 42.059 0.085 0.000 0.891 437 L HN 0.469 nan 8.230 nan 0.000 0.433 438 E N 0.762 121.008 120.200 0.077 0.000 3.187 438 E HA -0.072 4.530 4.350 0.420 0.000 0.297 438 E C 1.516 178.149 176.600 0.055 0.000 1.515 438 E CA 0.630 57.080 56.400 0.084 0.000 1.641 438 E CB -0.678 29.090 29.700 0.113 0.000 1.314 438 E HN 0.470 nan 8.360 nan 0.000 0.462 439 T N -3.585 110.984 114.554 0.025 0.000 3.118 439 T HA -0.044 4.558 4.350 0.420 0.000 0.260 439 T C 1.551 176.227 174.700 -0.041 0.000 1.139 439 T CA 0.706 62.786 62.100 -0.033 0.000 1.085 439 T CB 0.034 68.888 68.868 -0.024 0.000 0.934 439 T HN 0.045 nan 8.240 nan 0.000 0.518 440 T N 1.644 116.203 114.554 0.009 0.000 2.851 440 T HA 0.282 4.884 4.350 0.420 0.000 0.262 440 T C 2.447 177.154 174.700 0.012 0.000 1.043 440 T CA 0.902 63.013 62.100 0.019 0.000 1.140 440 T CB -0.561 68.338 68.868 0.051 0.000 0.872 440 T HN 0.574 nan 8.240 nan 0.000 0.446 441 A N 1.125 123.975 122.820 0.050 0.000 1.929 441 A HA 0.134 4.707 4.320 0.420 0.000 0.216 441 A C 2.284 179.859 177.584 -0.014 0.000 1.176 441 A CA 0.856 52.960 52.037 0.111 0.000 0.628 441 A CB -0.782 18.366 19.000 0.248 0.000 0.816 441 A HN 0.416 nan 8.150 nan 0.000 0.444 442 L N -0.646 120.440 121.223 -0.228 0.000 1.989 442 L HA -0.171 4.422 4.340 0.420 0.000 0.211 442 L C 2.835 179.250 176.870 -0.759 0.000 1.071 442 L CA 1.390 55.766 54.840 -0.773 0.000 0.749 442 L CB -0.876 40.713 42.059 -0.783 0.000 0.890 442 L HN 0.505 nan 8.230 nan 0.000 0.431 443 G N -0.752 107.827 108.800 -0.368 0.000 2.469 443 G HA2 -0.315 3.897 3.960 0.420 0.000 0.220 443 G HA3 -0.315 3.897 3.960 0.420 0.000 0.220 443 G C 1.657 176.545 174.900 -0.020 0.000 1.136 443 G CA 0.926 45.989 45.100 -0.062 0.000 0.759 443 G HN 0.530 nan 8.290 nan 0.000 0.562 444 A N 0.841 123.628 122.820 -0.054 0.000 1.929 444 A HA 0.416 4.989 4.320 0.420 0.000 0.216 444 A C 2.783 180.387 177.584 0.033 0.000 1.176 444 A CA 1.949 53.983 52.037 -0.005 0.000 0.628 444 A CB -0.605 18.412 19.000 0.028 0.000 0.816 444 A HN 0.724 nan 8.150 nan 0.000 0.444 445 A N -0.993 121.821 122.820 -0.009 0.000 1.898 445 A HA -0.013 4.559 4.320 0.420 0.000 0.216 445 A C 2.081 179.858 177.584 0.320 0.000 1.181 445 A CA 1.460 53.557 52.037 0.100 0.000 0.620 445 A CB -0.779 18.160 19.000 -0.102 0.000 0.819 445 A HN 0.498 nan 8.150 nan 0.000 0.442 446 Y N 0.231 120.610 120.300 0.132 0.000 2.097 446 Y HA -0.184 4.618 4.550 0.420 0.000 0.282 446 Y C 2.311 178.360 175.900 0.250 0.000 1.152 446 Y CA 0.871 59.088 58.100 0.195 0.000 1.136 446 Y CB -1.296 37.298 38.460 0.223 0.000 0.975 446 Y HN 0.187 nan 8.280 nan 0.000 0.498 447 L N -0.607 120.748 121.223 0.220 0.000 2.021 447 L HA -0.300 4.292 4.340 0.420 0.000 0.215 447 L C 2.612 179.529 176.870 0.078 0.000 1.074 447 L CA 1.588 56.400 54.840 -0.046 0.000 0.760 447 L CB -0.887 41.043 42.059 -0.216 0.000 0.889 447 L HN 0.208 nan 8.230 nan 0.000 0.433 448 A N -0.212 122.683 122.820 0.125 0.000 1.968 448 A HA -0.018 4.554 4.320 0.420 0.000 0.217 448 A C 2.376 180.041 177.584 0.135 0.000 1.169 448 A CA 1.325 53.419 52.037 0.096 0.000 0.638 448 A CB -1.014 18.026 19.000 0.067 0.000 0.812 448 A HN 0.447 nan 8.150 nan 0.000 0.446 449 G N 0.261 109.256 108.800 0.324 0.000 2.433 449 G HA2 -0.183 4.029 3.960 0.420 0.000 0.216 449 G HA3 -0.183 4.029 3.960 0.420 0.000 0.216 449 G C 1.534 176.659 174.900 0.376 0.000 1.186 449 G CA 1.060 46.420 45.100 0.433 0.000 0.779 449 G HN 0.419 nan 8.290 nan 0.000 0.543 450 L N 0.874 122.330 121.223 0.388 0.000 2.043 450 L HA -0.123 4.470 4.340 0.420 0.000 0.212 450 L C 3.281 180.228 176.870 0.127 0.000 1.075 450 L CA 1.126 56.113 54.840 0.245 0.000 0.752 450 L CB -0.412 41.764 42.059 0.195 0.000 0.891 450 L HN 0.307 nan 8.230 nan 0.000 0.432 451 A N -0.357 122.511 122.820 0.079 0.000 2.216 451 A HA 0.002 4.574 4.320 0.420 0.000 0.214 451 A C 1.569 179.153 177.584 -0.001 0.000 1.160 451 A CA 1.351 53.391 52.037 0.006 0.000 0.725 451 A CB -0.466 18.499 19.000 -0.058 0.000 0.784 451 A HN 0.379 nan 8.150 nan 0.000 0.472 452 V N -5.507 114.427 119.914 0.033 0.000 3.078 452 V HA 0.596 4.968 4.120 0.420 0.000 0.344 452 V C 1.058 177.183 176.094 0.051 0.000 1.409 452 V CA 0.311 62.623 62.300 0.019 0.000 1.146 452 V CB -0.761 31.055 31.823 -0.012 0.000 1.126 452 V HN 1.197 nan 8.190 nan 0.000 0.513 453 G N 0.676 109.514 108.800 0.062 0.000 2.205 453 G HA2 -0.449 3.763 3.960 0.420 0.000 0.269 453 G HA3 -0.449 3.763 3.960 0.420 0.000 0.269 453 G C 0.589 175.503 174.900 0.023 0.000 0.977 453 G CA 0.986 46.115 45.100 0.047 0.000 0.652 453 G HN 0.698 nan 8.290 nan 0.000 0.539 454 F N -0.181 119.659 119.950 -0.183 0.000 2.176 454 F HA 0.081 4.860 4.527 0.421 0.000 0.301 454 F C 1.076 176.517 175.800 -0.599 0.000 1.071 454 F CA 1.677 59.396 58.000 -0.468 0.000 1.289 454 F CB 0.101 38.686 39.000 -0.692 0.000 1.028 454 F HN 0.312 nan 8.300 nan 0.000 0.494 455 W N -0.272 121.078 121.300 0.083 0.000 3.129 455 W HA 0.238 5.149 4.660 0.419 0.000 0.333 455 W C 0.778 177.288 176.519 -0.015 0.000 1.141 455 W CA -1.190 56.145 57.345 -0.017 0.000 1.224 455 W CB 1.255 30.719 29.460 0.006 0.000 1.393 455 W HN -0.446 nan 8.180 nan 0.000 0.499 456 K N 0.933 121.428 120.400 0.158 0.000 1.967 456 K HA -0.087 4.485 4.320 0.420 0.000 0.212 456 K C 0.313 176.948 176.600 0.059 0.000 1.044 456 K CA 1.490 57.824 56.287 0.077 0.000 0.942 456 K CB -0.158 32.361 32.500 0.032 0.000 0.726 456 K HN 0.490 nan 8.250 nan 0.000 0.440 457 D N -1.996 118.417 120.400 0.020 0.000 2.566 457 D HA 0.225 5.117 4.640 0.420 0.000 0.254 457 D C 0.815 177.041 176.300 -0.123 0.000 1.090 457 D CA -0.437 53.539 54.000 -0.039 0.000 1.034 457 D CB 1.173 41.944 40.800 -0.048 0.000 1.434 457 D HN -0.138 nan 8.370 nan 0.000 0.509 458 L N 0.480 121.569 121.223 -0.224 0.000 2.447 458 L HA -0.047 4.545 4.340 0.420 0.000 0.225 458 L C 1.646 178.332 176.870 -0.306 0.000 1.148 458 L CA 0.771 55.355 54.840 -0.427 0.000 0.808 458 L CB -0.336 41.310 42.059 -0.687 0.000 0.928 458 L HN 0.537 nan 8.230 nan 0.000 0.448 459 D N 0.490 120.777 120.400 -0.189 0.000 2.103 459 D HA -0.221 4.672 4.640 0.420 0.000 0.199 459 D C 1.979 178.204 176.300 -0.125 0.000 0.978 459 D CA 1.147 55.069 54.000 -0.130 0.000 0.829 459 D CB 0.297 41.047 40.800 -0.084 0.000 0.981 459 D HN 0.412 nan 8.370 nan 0.000 0.464 460 E N -0.542 119.590 120.200 -0.113 0.000 2.150 460 E HA -0.152 4.450 4.350 0.420 0.000 0.193 460 E C 2.225 178.697 176.600 -0.214 0.000 0.985 460 E CA 0.288 56.633 56.400 -0.093 0.000 0.814 460 E CB 0.133 29.837 29.700 0.007 0.000 0.752 460 E HN 0.113 nan 8.360 nan 0.000 0.466 461 L N 1.587 122.599 121.223 -0.352 0.000 1.973 461 L HA -0.172 4.421 4.340 0.420 0.000 0.208 461 L C 2.399 179.039 176.870 -0.385 0.000 1.073 461 L CA 1.814 56.293 54.840 -0.601 0.000 0.746 461 L CB -0.836 40.776 42.059 -0.744 0.000 0.891 461 L HN 0.034 nan 8.230 nan 0.000 0.433 462 K N -1.044 119.214 120.400 -0.237 0.000 2.218 462 K HA -0.226 4.347 4.320 0.420 0.000 0.205 462 K C 2.344 178.872 176.600 -0.119 0.000 1.046 462 K CA 1.554 57.766 56.287 -0.126 0.000 0.933 462 K CB -0.129 32.331 32.500 -0.067 0.000 0.728 462 K HN 0.282 nan 8.250 nan 0.000 0.454 463 S N 1.018 116.641 115.700 -0.128 0.000 2.382 463 S HA -0.136 4.587 4.470 0.420 0.000 0.228 463 S C 1.621 176.175 174.600 -0.078 0.000 1.027 463 S CA 1.412 59.559 58.200 -0.088 0.000 0.991 463 S CB -0.206 62.950 63.200 -0.074 0.000 0.823 463 S HN 0.512 nan 8.310 nan 0.000 0.469 464 M N 0.698 120.230 119.600 -0.112 0.000 2.723 464 M HA 0.552 5.284 4.480 0.420 0.000 0.270 464 M C 0.055 176.320 176.300 -0.059 0.000 1.282 464 M CA -0.425 54.833 55.300 -0.071 0.000 0.995 464 M CB 0.129 32.688 32.600 -0.068 0.000 1.430 464 M HN 0.160 nan 8.290 nan 0.000 0.477 465 A N 1.841 124.622 122.820 -0.065 0.000 2.409 465 A HA 0.484 5.057 4.320 0.420 0.000 0.262 465 A C -0.515 177.053 177.584 -0.026 0.000 1.113 465 A CA -0.441 51.566 52.037 -0.049 0.000 0.790 465 A CB 0.130 19.093 19.000 -0.062 0.000 1.046 465 A HN 0.643 nan 8.150 nan 0.000 0.496 466 E N 2.385 122.577 120.200 -0.013 0.000 2.207 466 E HA 0.341 4.943 4.350 0.420 0.000 0.250 466 E C -0.395 176.198 176.600 -0.011 0.000 0.890 466 E CA -0.648 55.748 56.400 -0.006 0.000 0.749 466 E CB 0.498 30.205 29.700 0.011 0.000 1.193 466 E HN 0.740 nan 8.360 nan 0.000 0.423 467 E N 1.748 121.936 120.200 -0.019 0.000 2.508 467 E HA 0.174 4.776 4.350 0.420 0.000 0.266 467 E C 0.082 176.668 176.600 -0.023 0.000 1.010 467 E CA 0.085 56.470 56.400 -0.025 0.000 0.955 467 E CB 0.446 30.128 29.700 -0.030 0.000 0.946 467 E HN 0.519 nan 8.360 nan 0.000 0.454 468 G N 1.086 109.872 108.800 -0.024 0.000 2.753 468 G HA2 0.219 4.431 3.960 0.420 0.000 0.285 468 G HA3 0.219 4.431 3.960 0.420 0.000 0.285 468 G C -0.724 174.138 174.900 -0.063 0.000 1.344 468 G CA -0.822 44.263 45.100 -0.024 0.000 1.050 468 G HN 0.547 nan 8.290 nan 0.000 0.532 469 Q N -0.816 118.932 119.800 -0.087 0.000 2.349 469 Q HA 0.342 4.935 4.340 0.420 0.000 0.287 469 Q C -0.248 175.563 176.000 -0.314 0.000 1.044 469 Q CA 0.328 55.995 55.803 -0.227 0.000 0.918 469 Q CB 0.770 29.349 28.738 -0.266 0.000 1.242 469 Q HN 0.410 nan 8.270 nan 0.000 0.405 470 M N 4.312 123.661 119.600 -0.419 0.000 2.227 470 M HA 0.520 5.252 4.480 0.420 0.000 0.335 470 M C -1.948 174.053 176.300 -0.498 0.000 1.053 470 M CA -0.189 54.916 55.300 -0.324 0.000 0.973 470 M CB 0.869 33.368 32.600 -0.167 0.000 1.623 470 M HN 0.497 nan 8.290 nan 0.000 0.434 471 F N 2.781 122.721 119.950 -0.016 0.000 2.467 471 F HA 0.724 5.503 4.527 0.420 0.000 0.336 471 F C 0.179 175.962 175.800 -0.027 0.000 1.123 471 F CA -0.455 57.532 58.000 -0.022 0.000 0.964 471 F CB 2.025 41.010 39.000 -0.026 0.000 1.136 471 F HN 0.647 nan 8.300 nan 0.000 0.447 472 T N 0.842 115.479 114.554 0.139 0.000 2.893 472 T HA 0.581 5.183 4.350 0.420 0.000 0.291 472 T C -3.032 171.696 174.700 0.046 0.000 1.028 472 T CA -2.899 59.239 62.100 0.065 0.000 0.995 472 T CB 1.904 70.787 68.868 0.024 0.000 1.051 472 T HN 0.082 nan 8.240 nan 0.000 0.470 473 P HA 0.165 nan 4.420 nan 0.000 0.262 473 P C 0.076 177.376 177.300 0.000 0.000 1.182 473 P CA 0.260 63.353 63.100 -0.012 0.000 0.761 473 P CB 0.448 32.132 31.700 -0.026 0.000 0.795 474 E N 1.257 121.456 120.200 -0.001 0.000 2.535 474 E HA 0.133 4.736 4.350 0.420 0.000 0.216 474 E C 0.425 177.029 176.600 0.006 0.000 0.845 474 E CA -0.134 56.272 56.400 0.010 0.000 1.306 474 E CB 0.280 29.994 29.700 0.023 0.000 1.291 474 E HN 0.412 nan 8.360 nan 0.000 0.635 475 M N 3.344 122.941 119.600 -0.005 0.000 2.217 475 M HA 0.189 4.921 4.480 0.420 0.000 0.354 475 M C -2.278 174.023 176.300 0.001 0.000 1.225 475 M CA -1.855 53.445 55.300 0.001 0.000 1.137 475 M CB 0.621 33.211 32.600 -0.017 0.000 1.576 475 M HN -0.198 nan 8.290 nan 0.000 0.461 476 P HA 0.134 nan 4.420 nan 0.000 0.272 476 P C -0.492 176.818 177.300 0.017 0.000 1.240 476 P CA -0.127 62.983 63.100 0.016 0.000 0.791 476 P CB 0.475 32.189 31.700 0.023 0.000 0.978 477 A N 1.904 124.734 122.820 0.017 0.000 1.834 477 A HA -0.244 4.328 4.320 0.420 0.000 0.216 477 A C 2.108 179.714 177.584 0.036 0.000 1.203 477 A CA 2.287 54.336 52.037 0.020 0.000 0.621 477 A CB -1.704 17.307 19.000 0.018 0.000 0.841 477 A HN 0.753 nan 8.150 nan 0.000 0.446 478 E N -0.343 119.880 120.200 0.039 0.000 2.209 478 E HA -0.254 4.348 4.350 0.420 0.000 0.196 478 E C 1.851 178.492 176.600 0.068 0.000 0.993 478 E CA 1.423 57.854 56.400 0.051 0.000 0.819 478 E CB -0.329 29.397 29.700 0.044 0.000 0.745 478 E HN 0.790 nan 8.360 nan 0.000 0.477 479 E N 1.558 121.797 120.200 0.065 0.000 2.015 479 E HA -0.215 4.387 4.350 0.420 0.000 0.191 479 E C 2.319 178.986 176.600 0.112 0.000 0.991 479 E CA 1.425 57.876 56.400 0.085 0.000 0.802 479 E CB -0.051 29.692 29.700 0.072 0.000 0.759 479 E HN 0.429 nan 8.360 nan 0.000 0.447 480 R N 0.040 120.590 120.500 0.082 0.000 2.316 480 R HA -0.045 4.547 4.340 0.420 0.000 0.202 480 R C 1.063 177.445 176.300 0.138 0.000 1.029 480 R CA 1.390 57.541 56.100 0.085 0.000 1.018 480 R CB 0.053 30.349 30.300 -0.007 0.000 0.888 480 R HN 0.095 nan 8.270 nan 0.000 0.471 481 D N 0.650 121.126 120.400 0.126 0.000 2.201 481 D HA -0.018 4.875 4.640 0.420 0.000 0.209 481 D C 1.284 177.686 176.300 0.171 0.000 0.961 481 D CA 0.646 54.735 54.000 0.149 0.000 0.861 481 D CB -0.121 40.738 40.800 0.098 0.000 0.997 481 D HN 0.195 nan 8.370 nan 0.000 0.486 482 N N 0.683 119.471 118.700 0.148 0.000 2.106 482 N HA -0.048 4.944 4.740 0.420 0.000 0.188 482 N C 2.140 177.771 175.510 0.201 0.000 1.029 482 N CA 0.393 53.528 53.050 0.140 0.000 0.848 482 N CB -0.226 38.334 38.487 0.123 0.000 1.007 482 N HN 0.199 nan 8.380 nan 0.000 0.423 483 L N -0.026 121.365 121.223 0.280 0.000 1.971 483 L HA -0.255 4.338 4.340 0.420 0.000 0.215 483 L C 2.405 179.509 176.870 0.390 0.000 1.072 483 L CA 1.584 56.685 54.840 0.435 0.000 0.758 483 L CB -0.693 41.682 42.059 0.528 0.000 0.889 483 L HN 0.168 nan 8.230 nan 0.000 0.433 484 Y N 0.885 121.328 120.300 0.239 0.000 2.274 484 Y HA -0.280 4.521 4.550 0.420 0.000 0.290 484 Y C 2.536 178.467 175.900 0.051 0.000 1.145 484 Y CA 1.833 60.023 58.100 0.149 0.000 1.203 484 Y CB -0.158 38.398 38.460 0.160 0.000 0.984 484 Y HN 0.209 nan 8.280 nan 0.000 0.533 485 E N -0.229 119.964 120.200 -0.012 0.000 2.031 485 E HA -0.102 4.500 4.350 0.420 0.000 0.193 485 E C 2.537 178.965 176.600 -0.286 0.000 0.994 485 E CA 1.743 58.056 56.400 -0.145 0.000 0.800 485 E CB -1.115 28.565 29.700 -0.032 0.000 0.752 485 E HN 0.449 nan 8.360 nan 0.000 0.447 486 G N 1.034 109.683 108.800 -0.252 0.000 2.469 486 G HA2 -0.307 3.905 3.960 0.420 0.000 0.219 486 G HA3 -0.307 3.905 3.960 0.420 0.000 0.219 486 G C 1.495 175.731 174.900 -1.107 0.000 1.150 486 G CA 0.944 45.714 45.100 -0.549 0.000 0.763 486 G HN 0.482 nan 8.290 nan 0.000 0.561 487 W N 1.757 122.308 121.300 -1.249 0.000 2.333 487 W HA -0.136 4.776 4.660 0.419 0.000 0.316 487 W C 2.322 178.401 176.519 -0.734 0.000 1.215 487 W CA 1.810 58.489 57.345 -1.110 0.000 1.278 487 W CB -0.241 28.603 29.460 -1.026 0.000 1.154 487 W HN 0.236 nan 8.180 nan 0.000 0.486 488 K N 0.256 120.248 120.400 -0.681 0.000 2.044 488 K HA -0.272 4.300 4.320 0.420 0.000 0.210 488 K C 2.153 178.402 176.600 -0.585 0.000 1.049 488 K CA 2.325 58.262 56.287 -0.583 0.000 0.927 488 K CB -0.691 31.557 32.500 -0.420 0.000 0.713 488 K HN 0.318 nan 8.250 nan 0.000 0.443 489 Q N -0.022 119.450 119.800 -0.546 0.000 2.170 489 Q HA -0.100 4.492 4.340 0.420 0.000 0.203 489 Q C 2.190 177.781 176.000 -0.682 0.000 0.976 489 Q CA 1.209 56.711 55.803 -0.501 0.000 0.858 489 Q CB -0.121 28.376 28.738 -0.401 0.000 0.907 489 Q HN 0.382 nan 8.270 nan 0.000 0.433 490 A N 0.292 122.592 122.820 -0.865 0.000 1.930 490 A HA -0.094 4.478 4.320 0.420 0.000 0.217 490 A C 2.262 179.280 177.584 -0.944 0.000 1.175 490 A CA 1.045 52.467 52.037 -1.025 0.000 0.627 490 A CB -0.337 18.151 19.000 -0.852 0.000 0.815 490 A HN 0.196 nan 8.150 nan 0.000 0.443 491 V N -0.275 119.051 119.914 -0.981 0.000 2.453 491 V HA -0.143 4.230 4.120 0.420 0.000 0.247 491 V C 2.993 178.724 176.094 -0.604 0.000 1.048 491 V CA 1.563 63.339 62.300 -0.874 0.000 1.049 491 V CB -1.163 30.006 31.823 -1.088 0.000 0.672 491 V HN 0.572 nan 8.190 nan 0.000 0.457 492 A N 0.333 122.836 122.820 -0.528 0.000 1.940 492 A HA -0.127 4.445 4.320 0.420 0.000 0.219 492 A C 2.399 179.799 177.584 -0.308 0.000 1.176 492 A CA 2.152 53.980 52.037 -0.349 0.000 0.631 492 A CB -0.686 18.137 19.000 -0.295 0.000 0.814 492 A HN 0.559 nan 8.150 nan 0.000 0.446 493 A N -1.224 121.333 122.820 -0.439 0.000 1.929 493 A HA -0.017 4.555 4.320 0.420 0.000 0.216 493 A C 2.262 179.772 177.584 -0.123 0.000 1.176 493 A CA 2.068 53.886 52.037 -0.365 0.000 0.628 493 A CB -1.094 17.435 19.000 -0.785 0.000 0.816 493 A HN 0.417 nan 8.150 nan 0.000 0.444 494 T N 0.156 114.618 114.554 -0.153 0.000 2.867 494 T HA -0.142 4.460 4.350 0.420 0.000 0.268 494 T C 1.922 176.640 174.700 0.030 0.000 1.057 494 T CA 1.566 63.703 62.100 0.061 0.000 1.136 494 T CB -0.217 68.631 68.868 -0.033 0.000 0.874 494 T HN 0.588 nan 8.240 nan 0.000 0.466 495 Q N 0.566 120.314 119.800 -0.087 0.000 2.297 495 Q HA -0.060 4.532 4.340 0.420 0.000 0.204 495 Q C 2.589 178.590 176.000 0.002 0.000 0.962 495 Q CA 1.407 57.176 55.803 -0.056 0.000 0.879 495 Q CB -0.204 28.465 28.738 -0.114 0.000 0.947 495 Q HN 0.678 nan 8.270 nan 0.000 0.462 496 T N -2.367 112.200 114.554 0.022 0.000 3.067 496 T HA -0.045 4.557 4.350 0.420 0.000 0.261 496 T C 0.352 175.121 174.700 0.115 0.000 1.110 496 T CA -0.174 61.954 62.100 0.047 0.000 1.113 496 T CB -0.113 68.776 68.868 0.034 0.000 0.917 496 T HN 0.093 nan 8.240 nan 0.000 0.499 497 F N 3.030 122.999 119.950 0.031 0.000 2.423 497 F HA 0.478 5.257 4.527 0.420 0.000 0.356 497 F C 0.133 175.976 175.800 0.071 0.000 1.170 497 F CA -1.184 56.853 58.000 0.062 0.000 1.163 497 F CB 0.383 39.427 39.000 0.074 0.000 1.318 497 F HN -0.155 nan 8.300 nan 0.000 0.569 498 K N 7.607 127.758 120.400 -0.415 0.000 3.202 498 K HA 0.081 4.653 4.320 0.420 0.000 0.206 498 K C -0.745 175.641 176.600 -0.358 0.000 1.142 498 K CA -0.416 55.677 56.287 -0.323 0.000 0.979 498 K CB 0.119 32.540 32.500 -0.132 0.000 0.863 498 K HN 0.499 nan 8.250 nan 0.000 0.479 499 F N 2.085 121.550 119.950 -0.809 0.000 2.506 499 F HA 0.259 5.039 4.527 0.421 0.000 0.371 499 F C 0.592 176.252 175.800 -0.235 0.000 1.078 499 F CA 0.456 58.171 58.000 -0.474 0.000 1.195 499 F CB 0.234 38.942 39.000 -0.486 0.000 1.099 499 F HN 0.276 nan 8.300 nan 0.000 0.548 500 K N 4.273 124.165 120.400 -0.848 0.000 1.797 500 K HA 0.870 5.442 4.320 0.420 0.000 0.307 500 K C 0.567 176.758 176.600 -0.682 0.000 0.922 500 K CA -0.032 55.819 56.287 -0.727 0.000 0.513 500 K CB -0.593 31.707 32.500 -0.332 0.000 3.368 500 K HN 1.891 nan 8.250 nan 0.000 1.198 501 A N -1.604 121.017 122.820 -0.333 0.000 6.325 501 A HA 0.383 4.955 4.320 0.420 0.000 0.348 501 A C 0.551 178.030 177.584 -0.174 0.000 2.027 501 A CA 1.984 53.902 52.037 -0.197 0.000 1.415 501 A CB -1.958 16.967 19.000 -0.125 0.000 1.301 501 A HN 2.314 nan 8.150 nan 0.000 0.503 502 K N 0.000 120.352 120.400 -0.080 0.000 2.780 502 K HA 0.000 4.572 4.320 0.420 0.000 0.191 502 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 502 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543