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 2x5u_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.100 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 L N 0.517 121.667 121.223 -0.120 0.000 2.388 2 L HA 0.638 4.977 4.340 -0.002 0.000 0.264 2 L C -0.254 176.492 176.870 -0.207 0.000 0.998 2 L CA -0.349 54.387 54.840 -0.173 0.000 0.817 2 L CB 1.861 43.819 42.059 -0.168 0.000 1.338 2 L HN 0.304 nan 8.230 nan 0.000 0.414 3 L N 1.048 122.085 121.223 -0.310 0.000 2.452 3 L HA 0.163 4.502 4.340 -0.002 0.000 0.267 3 L C 1.479 178.088 176.870 -0.434 0.000 1.188 3 L CA 0.088 54.651 54.840 -0.462 0.000 0.821 3 L CB 1.077 42.631 42.059 -0.842 0.000 1.102 3 L HN 0.925 nan 8.230 nan 0.000 0.470 4 S N 1.122 116.616 115.700 -0.343 0.000 2.493 4 S HA -0.202 4.267 4.470 -0.002 0.000 0.243 4 S C 0.914 175.497 174.600 -0.029 0.000 0.991 4 S CA 1.136 59.259 58.200 -0.130 0.000 0.957 4 S CB -0.495 62.698 63.200 -0.011 0.000 0.756 4 S HN 0.660 nan 8.310 nan 0.000 0.521 5 F N -0.511 119.452 119.950 0.023 0.000 2.724 5 F HA 0.609 5.135 4.527 -0.002 0.000 0.310 5 F C 1.342 177.219 175.800 0.128 0.000 1.107 5 F CA -1.066 56.973 58.000 0.065 0.000 1.218 5 F CB -0.173 38.883 39.000 0.093 0.000 1.042 5 F HN 0.169 nan 8.300 nan 0.000 0.540 6 E N 1.239 121.389 120.200 -0.083 0.000 2.170 6 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 6 E C 2.286 178.904 176.600 0.030 0.000 0.981 6 E CA 0.284 56.679 56.400 -0.008 0.000 0.830 6 E CB 0.020 29.581 29.700 -0.232 0.000 0.775 6 E HN 0.440 nan 8.360 nan 0.000 0.470 7 R N 1.265 121.739 120.500 -0.043 0.000 2.096 7 R HA -0.215 4.124 4.340 -0.002 0.000 0.240 7 R C 2.360 178.616 176.300 -0.072 0.000 1.139 7 R CA 2.398 58.452 56.100 -0.077 0.000 0.952 7 R CB -0.211 30.049 30.300 -0.067 0.000 0.854 7 R HN 0.132 nan 8.270 nan 0.000 0.436 8 K N -1.148 119.194 120.400 -0.097 0.000 2.147 8 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 8 K C 1.541 178.001 176.600 -0.235 0.000 1.049 8 K CA 1.678 57.839 56.287 -0.210 0.000 0.936 8 K CB -0.379 31.916 32.500 -0.341 0.000 0.722 8 K HN 0.307 nan 8.250 nan 0.000 0.446 9 Y N 1.338 121.636 120.300 -0.005 0.000 2.519 9 Y HA 0.133 4.683 4.550 -0.001 0.000 0.287 9 Y C 0.858 176.760 175.900 0.003 0.000 1.128 9 Y CA -0.047 58.060 58.100 0.012 0.000 1.282 9 Y CB 0.139 38.617 38.460 0.029 0.000 1.027 9 Y HN -0.152 nan 8.280 nan 0.000 0.551 10 R N 2.016 122.529 120.500 0.021 0.000 3.641 10 R HA 0.143 4.482 4.340 -0.002 0.000 0.189 10 R C -0.581 175.795 176.300 0.127 0.000 1.706 10 R CA -0.078 55.941 56.100 -0.134 0.000 1.311 10 R CB -0.663 29.329 30.300 -0.512 0.000 1.330 10 R HN 0.065 nan 8.270 nan 0.000 0.727 11 V N -1.006 119.069 119.914 0.269 0.000 2.881 11 V HA 0.571 4.690 4.120 -0.002 0.000 0.316 11 V C 0.249 176.512 176.094 0.283 0.000 1.070 11 V CA -1.487 60.949 62.300 0.227 0.000 0.976 11 V CB 1.912 33.817 31.823 0.137 0.000 1.038 11 V HN 0.529 nan 8.190 nan 0.000 0.446 12 R N 1.712 122.337 120.500 0.208 0.000 2.560 12 R HA 0.832 5.171 4.340 -0.002 0.000 0.270 12 R C 0.418 176.788 176.300 0.117 0.000 1.074 12 R CA 0.302 56.505 56.100 0.172 0.000 1.140 12 R CB 0.488 30.879 30.300 0.151 0.000 1.073 12 R HN 2.160 nan 8.270 nan 0.000 0.527 13 G N -0.975 107.883 108.800 0.097 0.000 2.566 13 G HA2 0.286 4.245 3.960 -0.002 0.000 0.599 13 G HA3 0.286 4.245 3.960 -0.002 0.000 0.599 13 G C 0.453 175.383 174.900 0.049 0.000 1.292 13 G CA -0.190 44.955 45.100 0.076 0.000 0.922 13 G HN 1.573 nan 8.290 nan 0.000 0.514 14 G N -2.364 106.467 108.800 0.051 0.000 2.217 14 G HA2 0.127 4.086 3.960 -0.002 0.000 0.246 14 G HA3 0.127 4.086 3.960 -0.002 0.000 0.246 14 G C 1.222 176.143 174.900 0.035 0.000 0.990 14 G CA 1.493 46.608 45.100 0.026 0.000 0.627 14 G HN 2.824 nan 8.290 nan 0.000 0.522 15 T N -0.360 114.243 114.554 0.081 0.000 2.926 15 T HA 0.566 4.915 4.350 -0.002 0.000 0.307 15 T C 1.472 176.241 174.700 0.115 0.000 1.059 15 T CA 0.299 62.476 62.100 0.128 0.000 1.122 15 T CB 1.645 70.602 68.868 0.148 0.000 0.972 15 T HN 0.148 nan 8.240 nan 0.000 0.545 16 L N 1.716 123.041 121.223 0.170 0.000 2.145 16 L HA 0.423 4.762 4.340 -0.002 0.000 0.201 16 L C 0.855 177.806 176.870 0.134 0.000 1.075 16 L CA 1.093 56.038 54.840 0.175 0.000 0.773 16 L CB -0.431 41.805 42.059 0.294 0.000 0.936 16 L HN 0.846 nan 8.230 nan 0.000 0.451 17 I N -5.124 115.503 120.570 0.095 0.000 2.802 17 I HA 0.727 4.896 4.170 -0.002 0.000 0.298 17 I C 0.523 176.624 176.117 -0.028 0.000 1.176 17 I CA -0.291 60.988 61.300 -0.036 0.000 1.025 17 I CB 1.922 39.813 38.000 -0.182 0.000 1.243 17 I HN 0.081 nan 8.210 nan 0.000 0.424 18 G N 2.481 111.282 108.800 0.001 0.000 2.541 18 G HA2 0.215 4.174 3.960 -0.002 0.000 0.201 18 G HA3 0.215 4.174 3.960 -0.002 0.000 0.201 18 G C 0.847 175.768 174.900 0.034 0.000 1.026 18 G CA 0.130 45.307 45.100 0.129 0.000 0.687 18 G HN 2.193 nan 8.290 nan 0.000 0.492 19 G N 0.786 109.618 108.800 0.052 0.000 2.561 19 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.289 19 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.289 19 G C 0.508 175.437 174.900 0.049 0.000 1.169 19 G CA 1.317 46.439 45.100 0.036 0.000 0.980 19 G HN 1.025 nan 8.290 nan 0.000 0.550 20 D N 0.239 120.651 120.400 0.019 0.000 2.277 20 D HA 0.178 4.817 4.640 -0.002 0.000 0.208 20 D C 2.356 178.667 176.300 0.018 0.000 0.962 20 D CA 0.845 54.867 54.000 0.037 0.000 0.865 20 D CB 0.055 40.865 40.800 0.018 0.000 0.939 20 D HN 0.325 nan 8.370 nan 0.000 0.510 21 L N -0.725 120.441 121.223 -0.094 0.000 2.141 21 L HA -0.019 4.320 4.340 -0.002 0.000 0.209 21 L C 0.847 177.572 176.870 -0.241 0.000 1.094 21 L CA 1.646 56.325 54.840 -0.268 0.000 0.763 21 L CB -0.096 41.655 42.059 -0.513 0.000 0.908 21 L HN -0.033 nan 8.230 nan 0.000 0.437 22 F N -1.913 118.108 119.950 0.119 0.000 2.724 22 F HA 0.270 4.796 4.527 -0.001 0.000 0.306 22 F C 0.727 176.415 175.800 -0.187 0.000 1.100 22 F CA -0.888 57.136 58.000 0.040 0.000 1.255 22 F CB -0.230 38.724 39.000 -0.076 0.000 1.072 22 F HN -0.064 nan 8.300 nan 0.000 0.589 23 D N 2.132 122.630 120.400 0.163 0.000 2.455 23 D HA 0.182 4.821 4.640 -0.002 0.000 0.234 23 D C -0.552 175.861 176.300 0.187 0.000 1.224 23 D CA 0.399 54.457 54.000 0.096 0.000 0.999 23 D CB -0.583 40.316 40.800 0.166 0.000 1.072 23 D HN 0.151 nan 8.370 nan 0.000 0.514 24 F N 0.156 120.011 119.950 -0.159 0.000 2.779 24 F HA 0.621 5.148 4.527 -0.001 0.000 0.316 24 F C -1.466 174.224 175.800 -0.183 0.000 1.164 24 F CA -1.496 56.471 58.000 -0.055 0.000 0.924 24 F CB 1.022 40.058 39.000 0.060 0.000 1.348 24 F HN -0.093 nan 8.300 nan 0.000 0.467 25 W N 1.431 122.951 121.300 0.368 0.000 2.606 25 W HA 0.675 5.333 4.660 -0.003 0.000 0.332 25 W C -1.448 175.251 176.519 0.300 0.000 1.052 25 W CA -1.134 56.365 57.345 0.258 0.000 1.223 25 W CB 2.242 31.845 29.460 0.239 0.000 1.383 25 W HN 0.324 nan 8.180 nan 0.000 0.524 26 V N 3.621 123.792 119.914 0.429 0.000 2.284 26 V HA 0.526 4.645 4.120 -0.002 0.000 0.274 26 V C 0.722 177.027 176.094 0.351 0.000 1.023 26 V CA 0.320 62.832 62.300 0.353 0.000 0.808 26 V CB 0.464 32.453 31.823 0.277 0.000 1.035 26 V HN 0.945 nan 8.190 nan 0.000 0.445 27 G N 7.509 116.473 108.800 0.274 0.000 2.528 27 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.262 27 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.262 27 G C -1.046 173.945 174.900 0.153 0.000 1.200 27 G CA 0.230 45.443 45.100 0.190 0.000 0.951 27 G HN 0.538 nan 8.290 nan 0.000 0.566 28 P HA 0.085 nan 4.420 nan 0.000 0.222 28 P C 0.438 177.781 177.300 0.071 0.000 1.153 28 P CA 1.034 64.087 63.100 -0.080 0.000 0.798 28 P CB -0.022 31.509 31.700 -0.282 0.000 0.796 29 Y N -0.001 120.447 120.300 0.247 0.000 2.411 29 Y HA 0.226 4.775 4.550 -0.002 0.000 0.333 29 Y C 0.972 177.057 175.900 0.308 0.000 1.186 29 Y CA -0.591 57.645 58.100 0.227 0.000 1.381 29 Y CB -0.202 38.330 38.460 0.120 0.000 1.273 29 Y HN -0.144 nan 8.280 nan 0.000 0.546 30 F N 2.712 122.752 119.950 0.151 0.000 2.385 30 F HA 0.458 4.983 4.527 -0.003 0.000 0.336 30 F C 0.100 175.719 175.800 -0.301 0.000 1.100 30 F CA -0.753 57.075 58.000 -0.286 0.000 1.116 30 F CB 0.659 39.438 39.000 -0.368 0.000 1.166 30 F HN 0.322 nan 8.300 nan 0.000 0.511 31 V N 4.061 123.140 119.914 -1.392 0.000 2.597 31 V HA 0.452 4.571 4.120 -0.002 0.000 0.220 31 V C 1.233 176.551 176.094 -1.293 0.000 1.134 31 V CA 0.614 62.224 62.300 -1.151 0.000 1.159 31 V CB -1.265 29.823 31.823 -1.225 0.000 0.788 31 V HN 1.239 nan 8.190 nan 0.000 0.502 32 G N -0.503 107.480 108.800 -1.362 0.000 2.877 32 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.279 32 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.279 32 G C 0.072 174.640 174.900 -0.553 0.000 1.431 32 G CA 0.430 45.111 45.100 -0.697 0.000 0.883 32 G HN 0.558 nan 8.290 nan 0.000 0.547 33 F N 0.168 119.710 119.950 -0.681 0.000 2.134 33 F HA 0.146 4.672 4.527 -0.002 0.000 0.299 33 F C 2.381 177.691 175.800 -0.817 0.000 1.097 33 F CA 2.305 59.611 58.000 -1.157 0.000 1.264 33 F CB -0.298 38.060 39.000 -1.070 0.000 1.001 33 F HN 0.307 nan 8.300 nan 0.000 0.479 34 F N 0.362 120.030 119.950 -0.469 0.000 2.502 34 F HA 0.121 4.647 4.527 -0.002 0.000 0.298 34 F C 2.588 178.163 175.800 -0.374 0.000 1.111 34 F CA 0.905 58.645 58.000 -0.433 0.000 1.445 34 F CB -1.337 37.543 39.000 -0.200 0.000 1.081 34 F HN 0.050 nan 8.300 nan 0.000 0.558 35 G N -0.303 108.325 108.800 -0.287 0.000 2.408 35 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.215 35 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.215 35 G C 1.808 176.544 174.900 -0.273 0.000 1.156 35 G CA 0.822 45.759 45.100 -0.273 0.000 0.793 35 G HN 0.223 nan 8.290 nan 0.000 0.535 36 V N 1.901 121.550 119.914 -0.442 0.000 2.307 36 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 36 V C 3.256 179.165 176.094 -0.308 0.000 1.045 36 V CA 2.386 64.451 62.300 -0.392 0.000 1.024 36 V CB -0.427 31.053 31.823 -0.571 0.000 0.651 36 V HN 0.593 nan 8.190 nan 0.000 0.449 37 S N 0.518 115.914 115.700 -0.507 0.000 2.447 37 S HA -0.048 4.421 4.470 -0.002 0.000 0.233 37 S C 1.950 176.665 174.600 0.191 0.000 1.006 37 S CA 1.160 59.240 58.200 -0.199 0.000 0.957 37 S CB -0.263 62.677 63.200 -0.434 0.000 0.773 37 S HN 0.538 nan 8.310 nan 0.000 0.507 38 A N 2.810 125.672 122.820 0.070 0.000 1.832 38 A HA 0.157 4.476 4.320 -0.002 0.000 0.214 38 A C 2.210 179.885 177.584 0.152 0.000 1.204 38 A CA 1.265 53.401 52.037 0.165 0.000 0.606 38 A CB -0.823 18.295 19.000 0.197 0.000 0.849 38 A HN 0.478 nan 8.150 nan 0.000 0.445 39 I N -0.882 119.736 120.570 0.080 0.000 2.315 39 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 39 I C 2.353 178.544 176.117 0.124 0.000 1.125 39 I CA 1.539 62.876 61.300 0.062 0.000 1.392 39 I CB -1.287 36.710 38.000 -0.005 0.000 1.065 39 I HN 0.475 nan 8.210 nan 0.000 0.424 40 F N 1.568 121.507 119.950 -0.018 0.000 2.075 40 F HA -0.239 4.287 4.527 -0.002 0.000 0.297 40 F C 2.321 178.075 175.800 -0.076 0.000 1.113 40 F CA 1.664 59.637 58.000 -0.045 0.000 1.218 40 F CB -0.748 38.139 39.000 -0.188 0.000 0.984 40 F HN -0.106 nan 8.300 nan 0.000 0.472 41 F N 0.374 120.227 119.950 -0.163 0.000 2.293 41 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 41 F C 2.168 177.788 175.800 -0.300 0.000 1.086 41 F CA 1.269 59.082 58.000 -0.312 0.000 1.375 41 F CB -0.605 38.299 39.000 -0.160 0.000 1.045 41 F HN -0.022 nan 8.300 nan 0.000 0.516 42 I N -1.278 119.278 120.570 -0.023 0.000 2.193 42 I HA -0.292 3.877 4.170 -0.002 0.000 0.240 42 I C 2.352 178.413 176.117 -0.093 0.000 1.084 42 I CA 1.149 62.399 61.300 -0.083 0.000 1.365 42 I CB -0.613 37.360 38.000 -0.045 0.000 1.064 42 I HN 0.056 nan 8.210 nan 0.000 0.410 43 F N 1.476 121.313 119.950 -0.188 0.000 2.095 43 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 43 F C 2.108 177.760 175.800 -0.246 0.000 1.104 43 F CA 1.598 59.486 58.000 -0.186 0.000 1.232 43 F CB -0.390 38.522 39.000 -0.148 0.000 0.987 43 F HN -0.053 nan 8.300 nan 0.000 0.475 44 L N 0.535 121.371 121.223 -0.644 0.000 2.291 44 L HA 0.132 4.471 4.340 -0.002 0.000 0.214 44 L C 2.407 178.993 176.870 -0.474 0.000 1.120 44 L CA 1.749 56.149 54.840 -0.734 0.000 0.799 44 L CB -1.295 40.248 42.059 -0.860 0.000 0.925 44 L HN 0.261 nan 8.230 nan 0.000 0.446 45 G N -1.694 106.889 108.800 -0.362 0.000 2.396 45 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.214 45 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.214 45 G C 1.393 176.136 174.900 -0.262 0.000 1.166 45 G CA 0.842 45.771 45.100 -0.286 0.000 0.793 45 G HN 0.263 nan 8.290 nan 0.000 0.533 46 V N 0.916 120.684 119.914 -0.244 0.000 2.788 46 V HA -0.053 4.066 4.120 -0.002 0.000 0.251 46 V C 2.907 178.885 176.094 -0.193 0.000 1.068 46 V CA 1.740 63.927 62.300 -0.189 0.000 1.090 46 V CB 0.072 31.822 31.823 -0.123 0.000 0.710 46 V HN 0.291 nan 8.190 nan 0.000 0.467 47 S N 0.060 115.587 115.700 -0.289 0.000 2.428 47 S HA 0.047 4.516 4.470 -0.002 0.000 0.230 47 S C 1.813 176.309 174.600 -0.173 0.000 1.014 47 S CA 1.134 59.168 58.200 -0.277 0.000 0.957 47 S CB -0.129 62.746 63.200 -0.541 0.000 0.784 47 S HN 0.463 nan 8.310 nan 0.000 0.499 48 L N 0.374 121.494 121.223 -0.172 0.000 2.249 48 L HA 0.151 4.490 4.340 -0.002 0.000 0.207 48 L C 1.977 178.719 176.870 -0.214 0.000 1.090 48 L CA 0.500 55.301 54.840 -0.065 0.000 0.802 48 L CB -0.318 41.763 42.059 0.036 0.000 0.947 48 L HN 0.278 nan 8.230 nan 0.000 0.453 49 I N 0.156 120.596 120.570 -0.217 0.000 2.163 49 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 49 I C 2.536 178.462 176.117 -0.319 0.000 1.085 49 I CA 1.707 62.851 61.300 -0.260 0.000 1.347 49 I CB -0.686 37.190 38.000 -0.206 0.000 1.044 49 I HN 0.281 nan 8.210 nan 0.000 0.408 50 G N -0.659 108.006 108.800 -0.226 0.000 2.432 50 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.219 50 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.219 50 G C 1.588 176.396 174.900 -0.154 0.000 1.135 50 G CA 0.372 45.363 45.100 -0.181 0.000 0.767 50 G HN 0.282 nan 8.290 nan 0.000 0.550 51 Y N 1.741 121.878 120.300 -0.271 0.000 2.314 51 Y HA 0.188 4.737 4.550 -0.002 0.000 0.293 51 Y C 2.798 178.411 175.900 -0.480 0.000 1.129 51 Y CA 0.339 58.290 58.100 -0.249 0.000 1.201 51 Y CB -0.352 38.027 38.460 -0.134 0.000 0.999 51 Y HN 0.241 nan 8.280 nan 0.000 0.541 52 A N -0.576 121.669 122.820 -0.960 0.000 1.970 52 A HA 0.123 4.442 4.320 -0.002 0.000 0.216 52 A C 2.374 179.621 177.584 -0.562 0.000 1.170 52 A CA 1.181 52.596 52.037 -1.036 0.000 0.645 52 A CB -1.012 17.261 19.000 -1.211 0.000 0.816 52 A HN 0.383 nan 8.150 nan 0.000 0.447 53 A N 0.384 122.872 122.820 -0.554 0.000 2.014 53 A HA -0.013 4.305 4.320 -0.002 0.000 0.218 53 A C 2.448 179.612 177.584 -0.701 0.000 1.163 53 A CA 1.927 53.562 52.037 -0.671 0.000 0.652 53 A CB -0.744 17.720 19.000 -0.894 0.000 0.808 53 A HN 0.884 nan 8.150 nan 0.000 0.449 54 S N -0.600 114.899 115.700 -0.335 0.000 2.383 54 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 54 S C 1.716 176.337 174.600 0.036 0.000 1.026 54 S CA 1.181 59.481 58.200 0.166 0.000 0.981 54 S CB -0.381 62.988 63.200 0.280 0.000 0.818 54 S HN 0.547 nan 8.310 nan 0.000 0.472 55 Q N 1.445 121.157 119.800 -0.146 0.000 2.435 55 Q HA 0.230 4.569 4.340 -0.002 0.000 0.207 55 Q C 1.207 177.154 176.000 -0.088 0.000 0.956 55 Q CA 0.677 56.410 55.803 -0.116 0.000 0.917 55 Q CB -0.715 27.923 28.738 -0.166 0.000 0.997 55 Q HN 0.671 nan 8.270 nan 0.000 0.497 56 G N 2.082 110.798 108.800 -0.140 0.000 2.572 56 G HA2 0.196 4.155 3.960 -0.002 0.000 0.261 56 G HA3 0.196 4.155 3.960 -0.002 0.000 0.261 56 G C -1.471 173.402 174.900 -0.045 0.000 1.197 56 G CA -0.829 44.200 45.100 -0.118 0.000 0.870 56 G HN 0.029 nan 8.290 nan 0.000 0.548 57 P HA 0.033 nan 4.420 nan 0.000 0.222 57 P C 0.776 178.112 177.300 0.060 0.000 1.153 57 P CA 0.986 64.100 63.100 0.024 0.000 0.798 57 P CB 0.430 32.139 31.700 0.016 0.000 0.796 58 T N -2.486 112.085 114.554 0.029 0.000 2.916 58 T HA 0.476 4.825 4.350 -0.002 0.000 0.292 58 T C -1.397 173.327 174.700 0.040 0.000 1.064 58 T CA -0.503 61.645 62.100 0.080 0.000 1.011 58 T CB 0.923 69.825 68.868 0.056 0.000 1.152 58 T HN -0.123 nan 8.240 nan 0.000 0.510 59 W N 0.811 122.102 121.300 -0.014 0.000 2.518 59 W HA 0.376 5.035 4.660 -0.002 0.000 0.352 59 W C 0.368 176.868 176.519 -0.032 0.000 0.952 59 W CA -0.587 56.741 57.345 -0.028 0.000 1.624 59 W CB 0.676 30.118 29.460 -0.030 0.000 1.135 59 W HN 0.584 nan 8.180 nan 0.000 0.540 60 D N 2.914 123.396 120.400 0.136 0.000 2.346 60 D HA 0.001 4.640 4.640 -0.002 0.000 0.260 60 D C -1.085 175.215 176.300 -0.001 0.000 1.252 60 D CA -0.929 53.116 54.000 0.074 0.000 0.895 60 D CB 1.662 42.526 40.800 0.107 0.000 1.097 60 D HN -0.052 nan 8.370 nan 0.000 0.489 61 P HA -0.171 nan 4.420 nan 0.000 0.218 61 P C 1.266 178.481 177.300 -0.141 0.000 1.146 61 P CA 0.874 63.859 63.100 -0.191 0.000 0.813 61 P CB 0.031 31.531 31.700 -0.334 0.000 0.778 62 F N 0.546 120.525 119.950 0.050 0.000 2.259 62 F HA 0.076 4.602 4.527 -0.002 0.000 0.298 62 F C 2.658 178.487 175.800 0.049 0.000 1.088 62 F CA 0.958 58.991 58.000 0.054 0.000 1.358 62 F CB -1.474 37.557 39.000 0.052 0.000 1.040 62 F HN -0.042 nan 8.300 nan 0.000 0.505 63 A N -0.087 122.854 122.820 0.202 0.000 2.030 63 A HA 0.170 4.489 4.320 -0.002 0.000 0.215 63 A C 1.148 178.771 177.584 0.066 0.000 1.164 63 A CA -0.119 51.993 52.037 0.125 0.000 0.697 63 A CB -0.838 18.223 19.000 0.103 0.000 0.827 63 A HN 0.161 nan 8.150 nan 0.000 0.457 64 I N 1.009 121.591 120.570 0.020 0.000 2.826 64 I HA 0.079 4.248 4.170 -0.002 0.000 0.295 64 I C 0.460 176.578 176.117 0.002 0.000 1.213 64 I CA 0.556 61.828 61.300 -0.047 0.000 1.436 64 I CB 0.539 38.457 38.000 -0.137 0.000 1.348 64 I HN 0.159 nan 8.210 nan 0.000 0.570 65 S N 7.145 122.837 115.700 -0.014 0.000 2.649 65 S HA 0.553 5.022 4.470 -0.002 0.000 0.274 65 S C -0.769 173.833 174.600 0.003 0.000 1.176 65 S CA -0.663 57.555 58.200 0.031 0.000 0.988 65 S CB 0.748 63.983 63.200 0.058 0.000 1.071 65 S HN 0.428 nan 8.310 nan 0.000 0.478 66 I N 4.659 125.253 120.570 0.041 0.000 2.307 66 I HA 0.346 4.515 4.170 -0.002 0.000 0.287 66 I C -0.279 175.884 176.117 0.077 0.000 1.054 66 I CA -0.595 60.737 61.300 0.053 0.000 1.218 66 I CB 0.882 38.926 38.000 0.074 0.000 1.398 66 I HN 0.496 nan 8.210 nan 0.000 0.475 67 N N 8.320 127.013 118.700 -0.010 0.000 2.508 67 N HA 0.422 5.161 4.740 -0.002 0.000 0.285 67 N C -2.379 172.933 175.510 -0.331 0.000 1.144 67 N CA -1.219 51.733 53.050 -0.164 0.000 0.978 67 N CB 0.702 39.115 38.487 -0.124 0.000 1.180 67 N HN 0.279 nan 8.380 nan 0.000 0.484 68 P HA 0.245 nan 4.420 nan 0.000 0.274 68 P C -2.539 174.477 177.300 -0.473 0.000 1.260 68 P CA -0.844 61.595 63.100 -1.101 0.000 0.793 68 P CB -0.253 30.336 31.700 -1.852 0.000 1.048 69 P HA 0.156 nan 4.420 nan 0.000 0.277 69 P C -0.201 177.080 177.300 -0.032 0.000 1.276 69 P CA -0.072 62.986 63.100 -0.070 0.000 0.788 69 P CB 0.148 31.866 31.700 0.031 0.000 1.114 70 D N -0.337 120.130 120.400 0.112 0.000 2.371 70 D HA 0.055 4.694 4.640 -0.002 0.000 0.242 70 D C 1.563 177.824 176.300 -0.066 0.000 1.218 70 D CA -0.155 53.832 54.000 -0.023 0.000 0.945 70 D CB 0.630 41.392 40.800 -0.065 0.000 1.137 70 D HN 0.255 nan 8.370 nan 0.000 0.464 71 L N 0.474 121.606 121.223 -0.151 0.000 2.376 71 L HA -0.149 4.190 4.340 -0.002 0.000 0.219 71 L C 2.284 179.075 176.870 -0.131 0.000 1.133 71 L CA 0.853 55.586 54.840 -0.178 0.000 0.816 71 L CB -0.422 41.521 42.059 -0.194 0.000 0.933 71 L HN 0.401 nan 8.230 nan 0.000 0.449 72 K N -0.888 119.396 120.400 -0.193 0.000 2.365 72 K HA -0.164 4.155 4.320 -0.002 0.000 0.199 72 K C 1.605 178.068 176.600 -0.228 0.000 1.045 72 K CA 1.179 57.322 56.287 -0.241 0.000 0.962 72 K CB -0.310 31.988 32.500 -0.335 0.000 0.759 72 K HN 0.140 nan 8.250 nan 0.000 0.469 73 Y N 1.520 121.801 120.300 -0.031 0.000 2.457 73 Y HA 0.091 4.640 4.550 -0.002 0.000 0.292 73 Y C 1.939 177.858 175.900 0.031 0.000 1.125 73 Y CA 0.584 58.687 58.100 0.004 0.000 1.254 73 Y CB -0.339 38.127 38.460 0.011 0.000 1.012 73 Y HN 0.407 nan 8.280 nan 0.000 0.555 74 G N 0.598 109.476 108.800 0.130 0.000 2.561 74 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.289 74 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.289 74 G C 0.588 175.536 174.900 0.079 0.000 1.169 74 G CA 0.480 45.613 45.100 0.055 0.000 0.980 74 G HN 0.248 nan 8.290 nan 0.000 0.550 75 L N 2.489 123.756 121.223 0.074 0.000 2.769 75 L HA 0.469 4.808 4.340 -0.002 0.000 0.240 75 L C 1.687 178.802 176.870 0.410 0.000 1.163 75 L CA 0.256 55.198 54.840 0.169 0.000 0.962 75 L CB -0.164 41.887 42.059 -0.013 0.000 1.258 75 L HN 0.691 nan 8.230 nan 0.000 0.513 76 G N -0.038 108.937 108.800 0.292 0.000 2.522 76 G HA2 0.577 4.536 3.960 -0.002 0.000 0.304 76 G HA3 0.577 4.536 3.960 -0.002 0.000 0.304 76 G C -0.207 174.787 174.900 0.155 0.000 1.210 76 G CA -0.264 44.960 45.100 0.207 0.000 0.960 76 G HN 0.163 nan 8.290 nan 0.000 0.497 77 A N -0.521 122.332 122.820 0.056 0.000 2.477 77 A HA 0.605 4.924 4.320 -0.002 0.000 0.246 77 A C 0.750 178.248 177.584 -0.144 0.000 1.078 77 A CA 0.505 52.515 52.037 -0.046 0.000 0.770 77 A CB 0.003 18.971 19.000 -0.054 0.000 1.011 77 A HN 1.626 nan 8.150 nan 0.000 0.494 78 A N 3.787 126.447 122.820 -0.266 0.000 2.282 78 A HA 0.765 5.084 4.320 -0.002 0.000 0.319 78 A C -2.563 174.776 177.584 -0.409 0.000 1.121 78 A CA -1.918 49.779 52.037 -0.568 0.000 0.836 78 A CB 0.011 18.647 19.000 -0.608 0.000 1.146 78 A HN 0.628 nan 8.150 nan 0.000 0.494 79 P HA 0.048 nan 4.420 nan 0.000 0.261 79 P C 0.841 177.999 177.300 -0.236 0.000 1.183 79 P CA -0.150 62.802 63.100 -0.247 0.000 0.761 79 P CB 0.349 31.949 31.700 -0.166 0.000 0.785 80 L N 4.228 125.296 121.223 -0.257 0.000 2.034 80 L HA -0.246 4.093 4.340 -0.002 0.000 0.217 80 L C 2.016 178.691 176.870 -0.325 0.000 1.077 80 L CA 2.062 56.655 54.840 -0.411 0.000 0.769 80 L CB -1.026 40.713 42.059 -0.533 0.000 0.890 80 L HN 0.427 nan 8.230 nan 0.000 0.435 81 L N -1.453 119.683 121.223 -0.145 0.000 2.156 81 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 81 L C 1.300 178.193 176.870 0.038 0.000 1.095 81 L CA 0.881 55.746 54.840 0.042 0.000 0.770 81 L CB -0.292 41.783 42.059 0.027 0.000 0.914 81 L HN 0.223 nan 8.230 nan 0.000 0.439 82 E N -0.270 119.909 120.200 -0.035 0.000 2.338 82 E HA 0.255 4.604 4.350 -0.002 0.000 0.231 82 E C 0.859 177.408 176.600 -0.084 0.000 1.231 82 E CA 0.417 56.800 56.400 -0.029 0.000 1.490 82 E CB 0.259 29.960 29.700 0.002 0.000 1.360 82 E HN 0.412 nan 8.360 nan 0.000 0.435 83 G N 0.013 108.783 108.800 -0.050 0.000 2.255 83 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.196 83 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.196 83 G C 1.051 175.938 174.900 -0.021 0.000 0.998 83 G CA -0.220 44.843 45.100 -0.061 0.000 0.656 83 G HN 0.500 nan 8.290 nan 0.000 0.490 84 G N 0.483 109.219 108.800 -0.106 0.000 2.418 84 G HA2 0.073 4.032 3.960 -0.002 0.000 0.217 84 G HA3 0.073 4.032 3.960 -0.002 0.000 0.217 84 G C 1.500 176.351 174.900 -0.081 0.000 1.158 84 G CA 1.586 46.594 45.100 -0.155 0.000 0.771 84 G HN 0.369 nan 8.290 nan 0.000 0.545 85 F N -0.315 119.625 119.950 -0.016 0.000 2.065 85 F HA -0.056 4.469 4.527 -0.002 0.000 0.298 85 F C 2.393 178.202 175.800 0.015 0.000 1.112 85 F CA 1.194 59.187 58.000 -0.012 0.000 1.212 85 F CB -0.825 38.166 39.000 -0.015 0.000 0.975 85 F HN 0.325 nan 8.300 nan 0.000 0.476 86 W N 1.214 122.561 121.300 0.079 0.000 2.305 86 W HA -0.298 4.361 4.660 -0.001 0.000 0.308 86 W C 2.420 178.898 176.519 -0.068 0.000 1.226 86 W CA 2.305 59.637 57.345 -0.021 0.000 1.253 86 W CB -0.499 28.854 29.460 -0.178 0.000 1.146 86 W HN 0.109 nan 8.180 nan 0.000 0.507 87 Q N -0.488 119.398 119.800 0.142 0.000 2.119 87 Q HA -0.154 4.185 4.340 -0.002 0.000 0.201 87 Q C 2.439 178.284 176.000 -0.259 0.000 0.972 87 Q CA 1.648 57.362 55.803 -0.149 0.000 0.847 87 Q CB -0.598 28.065 28.738 -0.125 0.000 0.903 87 Q HN 0.400 nan 8.270 nan 0.000 0.433 88 A N 0.659 123.391 122.820 -0.148 0.000 1.929 88 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 88 A C 1.992 179.478 177.584 -0.163 0.000 1.176 88 A CA 0.916 52.874 52.037 -0.132 0.000 0.628 88 A CB -0.456 18.501 19.000 -0.072 0.000 0.816 88 A HN 0.282 nan 8.150 nan 0.000 0.444 89 I N -0.373 120.093 120.570 -0.174 0.000 2.315 89 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 89 I C 2.546 178.452 176.117 -0.351 0.000 1.117 89 I CA 1.620 62.774 61.300 -0.243 0.000 1.404 89 I CB -0.598 37.282 38.000 -0.199 0.000 1.071 89 I HN 0.223 nan 8.210 nan 0.000 0.419 90 T N 0.503 114.793 114.554 -0.440 0.000 2.684 90 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 90 T C 2.057 176.590 174.700 -0.277 0.000 1.036 90 T CA 1.503 63.351 62.100 -0.420 0.000 1.148 90 T CB -0.408 68.037 68.868 -0.705 0.000 0.863 90 T HN 0.099 nan 8.240 nan 0.000 0.436 91 V N 0.964 120.727 119.914 -0.251 0.000 2.332 91 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 91 V C 2.850 178.873 176.094 -0.118 0.000 1.055 91 V CA 1.573 63.785 62.300 -0.147 0.000 1.038 91 V CB -0.787 30.989 31.823 -0.079 0.000 0.651 91 V HN 0.637 nan 8.190 nan 0.000 0.450 92 C N -0.174 119.063 119.300 -0.106 0.000 2.446 92 C HA -0.051 4.408 4.460 -0.002 0.000 0.277 92 C C 3.064 177.868 174.990 -0.310 0.000 1.275 92 C CA 0.643 59.648 59.018 -0.022 0.000 1.727 92 C CB -1.350 26.311 27.740 -0.132 0.000 2.010 92 C HN 0.645 nan 8.230 nan 0.000 0.486 93 A N 0.468 122.986 122.820 -0.503 0.000 1.865 93 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 93 A C 2.131 178.987 177.584 -1.214 0.000 1.191 93 A CA 1.613 53.068 52.037 -0.970 0.000 0.623 93 A CB -0.784 17.692 19.000 -0.872 0.000 0.826 93 A HN 0.587 nan 8.150 nan 0.000 0.444 94 L N -0.652 120.218 121.223 -0.590 0.000 2.079 94 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 94 L C 2.797 179.427 176.870 -0.400 0.000 1.081 94 L CA 1.108 55.778 54.840 -0.284 0.000 0.752 94 L CB -0.674 41.348 42.059 -0.062 0.000 0.896 94 L HN 0.531 nan 8.230 nan 0.000 0.433 95 G N -0.866 107.534 108.800 -0.667 0.000 2.422 95 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 95 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 95 G C 1.705 176.057 174.900 -0.915 0.000 1.146 95 G CA 0.761 45.073 45.100 -1.314 0.000 0.769 95 G HN 0.484 nan 8.290 nan 0.000 0.547 96 A N 0.264 122.744 122.820 -0.567 0.000 1.930 96 A HA 0.273 4.592 4.320 -0.002 0.000 0.215 96 A C 2.099 179.660 177.584 -0.038 0.000 1.176 96 A CA 0.986 52.883 52.037 -0.234 0.000 0.632 96 A CB -0.380 18.455 19.000 -0.275 0.000 0.819 96 A HN 0.207 nan 8.150 nan 0.000 0.445 97 F N 0.405 120.290 119.950 -0.109 0.000 2.051 97 F HA -0.116 4.410 4.527 -0.002 0.000 0.296 97 F C 2.233 178.103 175.800 0.117 0.000 1.122 97 F CA 0.807 58.810 58.000 0.005 0.000 1.201 97 F CB -1.111 37.760 39.000 -0.215 0.000 0.978 97 F HN 0.100 nan 8.300 nan 0.000 0.472 98 I N -0.662 120.006 120.570 0.164 0.000 2.163 98 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 98 I C 2.458 178.611 176.117 0.061 0.000 1.085 98 I CA 1.473 62.819 61.300 0.076 0.000 1.347 98 I CB -0.765 37.233 38.000 -0.003 0.000 1.044 98 I HN 0.041 nan 8.210 nan 0.000 0.408 99 S N -0.032 115.705 115.700 0.061 0.000 2.365 99 S HA -0.246 4.223 4.470 -0.002 0.000 0.225 99 S C 1.664 176.347 174.600 0.139 0.000 1.039 99 S CA 1.440 59.708 58.200 0.112 0.000 1.033 99 S CB -0.483 62.789 63.200 0.120 0.000 0.887 99 S HN 0.579 nan 8.310 nan 0.000 0.447 100 W N 1.564 122.905 121.300 0.067 0.000 2.388 100 W HA -0.030 4.629 4.660 -0.001 0.000 0.294 100 W C 2.137 178.702 176.519 0.076 0.000 1.212 100 W CA 1.088 58.477 57.345 0.074 0.000 1.271 100 W CB -0.290 29.246 29.460 0.126 0.000 1.126 100 W HN 0.275 nan 8.180 nan 0.000 0.535 101 M N 0.638 120.463 119.600 0.374 0.000 2.099 101 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 101 M C 2.036 178.298 176.300 -0.063 0.000 1.067 101 M CA 1.590 57.073 55.300 0.305 0.000 1.124 101 M CB -1.102 31.698 32.600 0.334 0.000 1.353 101 M HN 0.016 nan 8.290 nan 0.000 0.410 102 L N -0.581 120.486 121.223 -0.259 0.000 2.156 102 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 102 L C 2.671 179.221 176.870 -0.534 0.000 1.095 102 L CA 0.913 55.387 54.840 -0.610 0.000 0.770 102 L CB -0.710 40.573 42.059 -1.294 0.000 0.914 102 L HN 0.348 nan 8.230 nan 0.000 0.439 103 R N 0.708 121.007 120.500 -0.334 0.000 2.105 103 R HA -0.200 4.138 4.340 -0.002 0.000 0.239 103 R C 1.945 178.117 176.300 -0.214 0.000 1.135 103 R CA 1.618 57.616 56.100 -0.169 0.000 0.967 103 R CB -0.067 30.084 30.300 -0.248 0.000 0.861 103 R HN 0.434 nan 8.270 nan 0.000 0.442 104 E N -0.349 119.668 120.200 -0.304 0.000 2.274 104 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 104 E C 1.858 178.313 176.600 -0.241 0.000 0.996 104 E CA 1.010 57.257 56.400 -0.255 0.000 0.840 104 E CB 0.244 29.808 29.700 -0.227 0.000 0.772 104 E HN 0.200 nan 8.360 nan 0.000 0.491 105 V N 1.700 121.419 119.914 -0.326 0.000 2.453 105 V HA -0.211 3.907 4.120 -0.002 0.000 0.247 105 V C 2.046 177.856 176.094 -0.473 0.000 1.048 105 V CA 1.594 63.565 62.300 -0.547 0.000 1.049 105 V CB -0.409 30.992 31.823 -0.703 0.000 0.672 105 V HN 0.225 nan 8.190 nan 0.000 0.457 106 E N 0.237 120.283 120.200 -0.256 0.000 2.072 106 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 106 E C 2.193 178.666 176.600 -0.211 0.000 0.985 106 E CA 1.453 57.781 56.400 -0.120 0.000 0.801 106 E CB -0.207 29.584 29.700 0.151 0.000 0.750 106 E HN 0.559 nan 8.360 nan 0.000 0.452 107 I N 1.126 121.558 120.570 -0.230 0.000 2.394 107 I HA -0.201 3.967 4.170 -0.002 0.000 0.251 107 I C 2.339 178.359 176.117 -0.162 0.000 1.136 107 I CA 0.705 61.840 61.300 -0.275 0.000 1.425 107 I CB -0.074 37.815 38.000 -0.185 0.000 1.079 107 I HN -0.052 nan 8.210 nan 0.000 0.425 108 S N 0.356 115.971 115.700 -0.140 0.000 2.387 108 S HA -0.065 4.404 4.470 -0.002 0.000 0.226 108 S C 2.065 176.688 174.600 0.038 0.000 1.026 108 S CA 0.943 59.122 58.200 -0.034 0.000 0.972 108 S CB -0.143 63.050 63.200 -0.013 0.000 0.814 108 S HN 0.369 nan 8.310 nan 0.000 0.477 109 R N 1.339 121.822 120.500 -0.030 0.000 2.066 109 R HA 0.030 4.369 4.340 -0.002 0.000 0.232 109 R C 2.455 178.789 176.300 0.057 0.000 1.131 109 R CA 1.150 57.298 56.100 0.080 0.000 0.955 109 R CB -0.230 30.087 30.300 0.027 0.000 0.851 109 R HN 0.255 nan 8.270 nan 0.000 0.432 110 K N 1.033 121.422 120.400 -0.019 0.000 2.044 110 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 110 K C 1.864 178.500 176.600 0.060 0.000 1.049 110 K CA 1.397 57.684 56.287 -0.002 0.000 0.927 110 K CB -0.107 32.328 32.500 -0.110 0.000 0.713 110 K HN 0.131 nan 8.250 nan 0.000 0.443 111 L N -0.129 121.117 121.223 0.038 0.000 2.551 111 L HA 0.012 4.351 4.340 -0.002 0.000 0.228 111 L C 1.091 178.016 176.870 0.092 0.000 1.153 111 L CA 0.613 55.491 54.840 0.062 0.000 0.851 111 L CB -0.182 41.874 42.059 -0.005 0.000 0.959 111 L HN 0.583 nan 8.230 nan 0.000 0.451 112 G N 1.336 110.200 108.800 0.106 0.000 2.198 112 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.260 112 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.260 112 G C 0.285 175.259 174.900 0.123 0.000 1.025 112 G CA 0.724 45.898 45.100 0.122 0.000 0.769 112 G HN 0.514 nan 8.290 nan 0.000 0.507 113 I N -2.419 118.235 120.570 0.139 0.000 2.947 113 I HA 0.888 5.057 4.170 -0.002 0.000 0.314 113 I C 1.038 177.296 176.117 0.236 0.000 1.028 113 I CA -0.978 60.410 61.300 0.147 0.000 1.077 113 I CB 1.175 39.239 38.000 0.106 0.000 1.274 113 I HN 0.159 nan 8.210 nan 0.000 0.485 114 G N 1.279 110.227 108.800 0.247 0.000 2.664 114 G HA2 0.091 4.050 3.960 -0.002 0.000 0.242 114 G HA3 0.091 4.050 3.960 -0.002 0.000 0.242 114 G C -0.711 174.415 174.900 0.376 0.000 1.225 114 G CA -0.405 44.845 45.100 0.250 0.000 0.849 114 G HN 0.733 nan 8.290 nan 0.000 0.581 115 W N 0.616 121.830 121.300 -0.143 0.000 3.221 115 W HA 0.323 4.982 4.660 -0.002 0.000 0.436 115 W C 1.064 177.507 176.519 -0.126 0.000 0.913 115 W CA -0.943 56.338 57.345 -0.107 0.000 2.004 115 W CB -1.249 28.149 29.460 -0.104 0.000 1.007 115 W HN 0.741 nan 8.180 nan 0.000 0.838 116 H N -0.825 118.368 119.070 0.205 0.000 2.363 116 H HA -0.113 4.442 4.556 -0.002 0.000 0.301 116 H C 2.185 177.591 175.328 0.130 0.000 1.074 116 H CA 2.026 58.155 56.048 0.135 0.000 1.354 116 H CB -0.378 29.437 29.762 0.088 0.000 1.397 116 H HN -0.106 nan 8.280 nan 0.000 0.516 117 V N 1.689 121.742 119.914 0.233 0.000 2.261 117 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 117 V C -0.578 175.627 176.094 0.186 0.000 1.047 117 V CA 1.935 64.338 62.300 0.171 0.000 1.015 117 V CB -1.215 30.675 31.823 0.111 0.000 0.642 117 V HN 0.444 nan 8.190 nan 0.000 0.446 118 P HA -0.130 nan 4.420 nan 0.000 0.220 118 P C 1.882 179.299 177.300 0.196 0.000 1.148 118 P CA 1.181 64.385 63.100 0.174 0.000 0.803 118 P CB 0.045 31.773 31.700 0.047 0.000 0.782 119 L N -0.143 121.183 121.223 0.172 0.000 2.156 119 L HA 0.089 4.428 4.340 -0.002 0.000 0.208 119 L C 2.389 179.342 176.870 0.139 0.000 1.095 119 L CA 1.551 56.475 54.840 0.139 0.000 0.770 119 L CB -1.165 40.959 42.059 0.109 0.000 0.914 119 L HN -0.120 nan 8.230 nan 0.000 0.439 120 A N -1.529 121.395 122.820 0.174 0.000 2.067 120 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 120 A C 2.031 179.743 177.584 0.213 0.000 1.156 120 A CA 0.897 53.033 52.037 0.165 0.000 0.683 120 A CB -0.850 18.247 19.000 0.162 0.000 0.808 120 A HN 0.490 nan 8.150 nan 0.000 0.455 121 F N -0.113 119.889 119.950 0.087 0.000 2.456 121 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 121 F C 2.087 177.940 175.800 0.089 0.000 1.104 121 F CA 0.256 58.310 58.000 0.090 0.000 1.435 121 F CB -0.611 38.457 39.000 0.113 0.000 1.078 121 F HN 0.286 nan 8.300 nan 0.000 0.546 122 C N -0.348 118.944 119.300 -0.013 0.000 2.432 122 C HA -0.166 4.292 4.460 -0.002 0.000 0.277 122 C C 2.827 177.808 174.990 -0.016 0.000 1.249 122 C CA 1.291 60.265 59.018 -0.073 0.000 1.725 122 C CB -1.215 26.537 27.740 0.020 0.000 2.028 122 C HN 0.360 nan 8.230 nan 0.000 0.477 123 V N 2.264 122.215 119.914 0.063 0.000 2.324 123 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 123 V C -0.066 176.206 176.094 0.297 0.000 1.060 123 V CA 2.460 64.867 62.300 0.178 0.000 1.042 123 V CB -2.051 29.852 31.823 0.134 0.000 0.650 123 V HN 0.425 nan 8.190 nan 0.000 0.450 124 P HA -0.136 nan 4.420 nan 0.000 0.215 124 P C 1.897 179.155 177.300 -0.069 0.000 1.157 124 P CA 1.603 64.830 63.100 0.212 0.000 0.868 124 P CB -0.087 31.669 31.700 0.094 0.000 0.788 125 I N -1.645 118.752 120.570 -0.288 0.000 2.264 125 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 125 I C 2.416 178.559 176.117 0.042 0.000 1.111 125 I CA 1.395 62.537 61.300 -0.264 0.000 1.382 125 I CB -0.673 37.123 38.000 -0.341 0.000 1.060 125 I HN -0.159 nan 8.210 nan 0.000 0.418 126 F N 1.037 120.980 119.950 -0.011 0.000 2.171 126 F HA -0.263 4.263 4.527 -0.002 0.000 0.300 126 F C 2.363 178.213 175.800 0.084 0.000 1.090 126 F CA 1.634 59.687 58.000 0.089 0.000 1.293 126 F CB -0.175 38.884 39.000 0.098 0.000 1.013 126 F HN -0.011 nan 8.300 nan 0.000 0.486 127 M N -0.645 118.902 119.600 -0.088 0.000 2.254 127 M HA -0.078 4.401 4.480 -0.002 0.000 0.265 127 M C 1.877 178.040 176.300 -0.228 0.000 1.066 127 M CA 1.444 56.562 55.300 -0.304 0.000 1.123 127 M CB -1.022 31.195 32.600 -0.638 0.000 1.388 127 M HN 0.285 nan 8.290 nan 0.000 0.425 128 F N -0.407 119.389 119.950 -0.256 0.000 2.146 128 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 128 F C 2.059 177.790 175.800 -0.114 0.000 1.096 128 F CA 1.647 59.572 58.000 -0.125 0.000 1.275 128 F CB -0.508 38.413 39.000 -0.131 0.000 1.008 128 F HN 0.203 nan 8.300 nan 0.000 0.480 129 C N -0.631 118.586 119.300 -0.139 0.000 2.435 129 C HA -0.085 4.374 4.460 -0.002 0.000 0.279 129 C C 2.818 177.450 174.990 -0.596 0.000 1.321 129 C CA 0.783 59.526 59.018 -0.459 0.000 1.752 129 C CB -1.146 26.276 27.740 -0.529 0.000 1.959 129 C HN 0.400 nan 8.230 nan 0.000 0.500 130 V N 1.397 121.096 119.914 -0.358 0.000 2.287 130 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 130 V C 2.299 178.377 176.094 -0.027 0.000 1.053 130 V CA 2.135 64.357 62.300 -0.130 0.000 1.027 130 V CB -0.566 31.110 31.823 -0.245 0.000 0.646 130 V HN 0.552 nan 8.190 nan 0.000 0.447 131 L N -0.834 120.364 121.223 -0.041 0.000 2.109 131 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 131 L C 2.528 179.442 176.870 0.073 0.000 1.086 131 L CA 1.150 56.063 54.840 0.123 0.000 0.760 131 L CB -0.533 41.633 42.059 0.180 0.000 0.910 131 L HN 0.276 nan 8.230 nan 0.000 0.437 132 Q N -1.047 118.673 119.800 -0.132 0.000 2.373 132 Q HA 0.095 4.434 4.340 -0.002 0.000 0.210 132 Q C 1.952 178.028 176.000 0.127 0.000 0.913 132 Q CA 0.830 56.581 55.803 -0.086 0.000 0.911 132 Q CB 0.680 29.133 28.738 -0.475 0.000 1.040 132 Q HN 0.378 nan 8.270 nan 0.000 0.521 133 V N -1.191 118.687 119.914 -0.060 0.000 3.054 133 V HA 0.029 4.147 4.120 -0.002 0.000 0.227 133 V C 1.584 177.652 176.094 -0.044 0.000 1.252 133 V CA 0.423 62.728 62.300 0.008 0.000 1.279 133 V CB -0.434 31.223 31.823 -0.278 0.000 1.118 133 V HN 0.005 nan 8.190 nan 0.000 0.504 134 F N 1.149 121.117 119.950 0.030 0.000 2.163 134 F HA 0.057 4.583 4.527 -0.002 0.000 0.297 134 F C 2.514 178.308 175.800 -0.010 0.000 1.094 134 F CA 1.524 59.523 58.000 -0.001 0.000 1.290 134 F CB -0.663 38.319 39.000 -0.030 0.000 1.017 134 F HN -0.007 nan 8.300 nan 0.000 0.483 135 R N 0.262 120.870 120.500 0.181 0.000 2.062 135 R HA -0.058 4.281 4.340 -0.002 0.000 0.229 135 R C -0.649 175.662 176.300 0.018 0.000 1.128 135 R CA 1.109 57.281 56.100 0.120 0.000 0.960 135 R CB -1.347 29.061 30.300 0.179 0.000 0.855 135 R HN 0.118 nan 8.270 nan 0.000 0.432 136 P HA -0.138 nan 4.420 nan 0.000 0.219 136 P C 1.037 178.177 177.300 -0.267 0.000 1.146 136 P CA 1.129 64.182 63.100 -0.078 0.000 0.808 136 P CB 0.032 31.698 31.700 -0.057 0.000 0.779 137 L N -1.554 119.519 121.223 -0.249 0.000 2.093 137 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 137 L C 2.219 179.015 176.870 -0.123 0.000 1.085 137 L CA 1.179 55.886 54.840 -0.222 0.000 0.755 137 L CB -0.559 41.456 42.059 -0.073 0.000 0.904 137 L HN -0.038 nan 8.230 nan 0.000 0.435 138 L N -1.013 120.166 121.223 -0.073 0.000 2.313 138 L HA -0.124 4.215 4.340 -0.002 0.000 0.214 138 L C 1.911 178.693 176.870 -0.145 0.000 1.119 138 L CA 0.677 55.463 54.840 -0.090 0.000 0.809 138 L CB -0.028 41.999 42.059 -0.054 0.000 0.933 138 L HN 0.298 nan 8.230 nan 0.000 0.449 139 L N -1.336 119.784 121.223 -0.172 0.000 2.616 139 L HA 0.249 4.588 4.340 -0.002 0.000 0.229 139 L C 1.466 178.268 176.870 -0.114 0.000 1.110 139 L CA 0.631 55.327 54.840 -0.239 0.000 0.884 139 L CB 0.343 42.055 42.059 -0.578 0.000 1.115 139 L HN 0.407 nan 8.230 nan 0.000 0.481 140 G N -0.436 108.306 108.800 -0.097 0.000 2.232 140 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.226 140 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.226 140 G C 0.271 175.111 174.900 -0.100 0.000 0.996 140 G CA 0.174 45.224 45.100 -0.083 0.000 0.626 140 G HN 0.279 nan 8.290 nan 0.000 0.509 141 S N -1.801 113.876 115.700 -0.037 0.000 2.569 141 S HA 0.570 5.039 4.470 -0.002 0.000 0.280 141 S C 0.198 174.695 174.600 -0.172 0.000 1.111 141 S CA -0.119 58.006 58.200 -0.125 0.000 0.887 141 S CB 0.752 63.879 63.200 -0.123 0.000 1.095 141 S HN 0.349 nan 8.310 nan 0.000 0.476 142 W N 1.924 123.199 121.300 -0.042 0.000 2.800 142 W HA 0.195 4.854 4.660 -0.002 0.000 0.249 142 W C 2.151 178.452 176.519 -0.364 0.000 1.294 142 W CA 0.156 57.428 57.345 -0.123 0.000 1.402 142 W CB -0.142 29.273 29.460 -0.075 0.000 1.126 142 W HN 0.884 nan 8.180 nan 0.000 0.652 143 G N -0.601 108.079 108.800 -0.199 0.000 2.625 143 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.214 143 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.214 143 G C 1.071 175.751 174.900 -0.366 0.000 1.132 143 G CA 0.545 45.432 45.100 -0.356 0.000 0.782 143 G HN 0.371 nan 8.290 nan 0.000 0.538 144 H N 0.047 119.078 119.070 -0.065 0.000 2.539 144 H HA 0.385 4.940 4.556 -0.002 0.000 0.269 144 H C 1.523 176.958 175.328 0.178 0.000 0.980 144 H CA 0.317 56.387 56.048 0.037 0.000 1.152 144 H CB 0.253 30.003 29.762 -0.019 0.000 1.407 144 H HN 0.360 nan 8.280 nan 0.000 0.564 145 A N 1.444 124.274 122.820 0.017 0.000 2.322 145 A HA 0.388 4.707 4.320 -0.002 0.000 0.269 145 A C -0.024 177.176 177.584 -0.640 0.000 1.094 145 A CA -0.612 51.337 52.037 -0.147 0.000 0.807 145 A CB -0.194 18.777 19.000 -0.048 0.000 1.047 145 A HN 0.264 nan 8.150 nan 0.000 0.487 146 F N 1.409 120.613 119.950 -1.243 0.000 2.471 146 F HA 0.581 5.107 4.527 -0.002 0.000 0.353 146 F C -2.292 173.088 175.800 -0.699 0.000 1.113 146 F CA -2.671 54.298 58.000 -1.718 0.000 1.262 146 F CB -0.043 37.921 39.000 -1.727 0.000 1.146 146 F HN 0.288 nan 8.300 nan 0.000 0.578 147 P HA 0.062 nan 4.420 nan 0.000 0.277 147 P C -1.450 175.837 177.300 -0.022 0.000 1.240 147 P CA -0.171 62.780 63.100 -0.249 0.000 0.798 147 P CB 0.527 32.201 31.700 -0.043 0.000 0.979 148 Y N 0.707 121.083 120.300 0.127 0.000 2.724 148 Y HA 0.527 5.076 4.550 -0.001 0.000 0.332 148 Y C 1.334 177.296 175.900 0.103 0.000 1.276 148 Y CA -0.309 57.845 58.100 0.091 0.000 1.597 148 Y CB -0.286 38.165 38.460 -0.014 0.000 1.584 148 Y HN 0.389 nan 8.280 nan 0.000 0.478 149 G N 0.528 109.524 108.800 0.327 0.000 2.612 149 G HA2 0.480 4.439 3.960 -0.002 0.000 0.298 149 G HA3 0.480 4.439 3.960 -0.002 0.000 0.298 149 G C 0.350 175.472 174.900 0.370 0.000 1.336 149 G CA -0.709 44.549 45.100 0.263 0.000 0.953 149 G HN 0.451 nan 8.290 nan 0.000 0.482 150 I N 0.013 120.761 120.570 0.297 0.000 2.163 150 I HA -0.072 4.097 4.170 -0.002 0.000 0.240 150 I C 2.236 178.549 176.117 0.326 0.000 1.081 150 I CA 1.160 62.671 61.300 0.351 0.000 1.353 150 I CB 0.038 38.223 38.000 0.309 0.000 1.054 150 I HN 0.323 nan 8.210 nan 0.000 0.407 151 L N -0.383 120.984 121.223 0.240 0.000 2.408 151 L HA -0.011 4.328 4.340 -0.002 0.000 0.215 151 L C 2.618 179.546 176.870 0.096 0.000 1.081 151 L CA 0.642 55.556 54.840 0.123 0.000 0.840 151 L CB -0.212 41.913 42.059 0.109 0.000 1.002 151 L HN 0.263 nan 8.230 nan 0.000 0.468 152 S N -0.705 115.095 115.700 0.166 0.000 2.406 152 S HA -0.230 4.239 4.470 -0.002 0.000 0.228 152 S C 2.058 176.800 174.600 0.237 0.000 1.020 152 S CA 1.021 59.324 58.200 0.171 0.000 0.965 152 S CB -0.628 62.670 63.200 0.164 0.000 0.798 152 S HN 0.629 nan 8.310 nan 0.000 0.488 153 H N 2.148 121.359 119.070 0.236 0.000 2.457 153 H HA 0.091 4.646 4.556 -0.002 0.000 0.294 153 H C 1.917 177.414 175.328 0.281 0.000 1.064 153 H CA 1.226 57.453 56.048 0.298 0.000 1.330 153 H CB -0.541 29.418 29.762 0.329 0.000 1.395 153 H HN 0.451 nan 8.280 nan 0.000 0.541 154 L N 0.808 121.857 121.223 -0.290 0.000 2.083 154 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 154 L C 2.076 178.966 176.870 0.034 0.000 1.083 154 L CA 1.332 56.070 54.840 -0.170 0.000 0.752 154 L CB -0.432 41.523 42.059 -0.174 0.000 0.899 154 L HN 0.145 nan 8.230 nan 0.000 0.433 155 D N -0.709 119.746 120.400 0.092 0.000 2.219 155 D HA -0.196 4.443 4.640 -0.002 0.000 0.205 155 D C 1.768 178.180 176.300 0.186 0.000 0.970 155 D CA 0.916 54.988 54.000 0.121 0.000 0.851 155 D CB -0.105 40.764 40.800 0.115 0.000 0.943 155 D HN 0.440 nan 8.370 nan 0.000 0.488 156 W N 1.195 122.542 121.300 0.079 0.000 2.407 156 W HA -0.150 4.509 4.660 -0.001 0.000 0.305 156 W C 2.029 178.623 176.519 0.124 0.000 1.196 156 W CA 0.895 58.311 57.345 0.118 0.000 1.311 156 W CB -0.342 29.233 29.460 0.191 0.000 1.135 156 W HN -0.266 nan 8.180 nan 0.000 0.514 157 V N 1.759 121.849 119.914 0.293 0.000 2.392 157 V HA -0.368 3.751 4.120 -0.002 0.000 0.249 157 V C 2.291 178.260 176.094 -0.209 0.000 1.059 157 V CA 2.274 64.557 62.300 -0.028 0.000 1.051 157 V CB -1.289 30.565 31.823 0.052 0.000 0.658 157 V HN 0.330 nan 8.190 nan 0.000 0.455 158 N N 0.900 119.564 118.700 -0.061 0.000 2.039 158 N HA -0.162 4.577 4.740 -0.002 0.000 0.193 158 N C 1.680 177.224 175.510 0.057 0.000 1.044 158 N CA 1.872 54.925 53.050 0.006 0.000 0.847 158 N CB -0.460 38.083 38.487 0.094 0.000 1.030 158 N HN 0.447 nan 8.380 nan 0.000 0.422 159 N N 0.113 118.829 118.700 0.026 0.000 2.069 159 N HA -0.172 4.567 4.740 -0.002 0.000 0.191 159 N C 1.654 177.155 175.510 -0.015 0.000 1.031 159 N CA 0.712 53.776 53.050 0.022 0.000 0.852 159 N CB -0.700 37.766 38.487 -0.035 0.000 1.018 159 N HN 0.236 nan 8.380 nan 0.000 0.423 160 F N 2.168 121.851 119.950 -0.445 0.000 2.087 160 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 160 F C 2.330 177.947 175.800 -0.305 0.000 1.100 160 F CA 1.603 59.288 58.000 -0.525 0.000 1.226 160 F CB -1.133 37.233 39.000 -1.057 0.000 0.983 160 F HN -0.001 nan 8.300 nan 0.000 0.479 161 G N -1.199 107.398 108.800 -0.339 0.000 2.480 161 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.216 161 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.216 161 G C 1.505 176.439 174.900 0.056 0.000 1.200 161 G CA 0.991 45.842 45.100 -0.415 0.000 0.782 161 G HN 0.450 nan 8.290 nan 0.000 0.554 162 Y N 1.182 121.522 120.300 0.067 0.000 2.574 162 Y HA 0.010 4.559 4.550 -0.002 0.000 0.294 162 Y C 3.028 178.966 175.900 0.064 0.000 1.142 162 Y CA 0.868 59.020 58.100 0.086 0.000 1.314 162 Y CB -0.074 38.401 38.460 0.025 0.000 0.991 162 Y HN 0.295 nan 8.280 nan 0.000 0.555 163 Q N -1.311 118.587 119.800 0.162 0.000 2.291 163 Q HA -0.179 4.160 4.340 -0.002 0.000 0.206 163 Q C 0.144 175.925 176.000 -0.364 0.000 0.976 163 Q CA 1.227 56.951 55.803 -0.131 0.000 0.875 163 Q CB -0.062 28.531 28.738 -0.241 0.000 0.927 163 Q HN 0.622 nan 8.270 nan 0.000 0.450 164 Y N -0.961 119.507 120.300 0.280 0.000 2.716 164 Y HA 0.228 4.777 4.550 -0.002 0.000 0.260 164 Y C 0.806 176.867 175.900 0.269 0.000 1.141 164 Y CA -0.302 57.957 58.100 0.265 0.000 1.168 164 Y CB 0.227 38.919 38.460 0.387 0.000 1.189 164 Y HN -0.020 nan 8.280 nan 0.000 0.549 165 L N -1.673 119.728 121.223 0.296 0.000 3.412 165 L HA -0.441 3.898 4.340 -0.002 0.000 0.253 165 L C 0.380 177.401 176.870 0.252 0.000 4.367 165 L CA 1.757 56.754 54.840 0.260 0.000 0.793 165 L CB -0.857 41.307 42.059 0.175 0.000 3.488 165 L HN 0.364 nan 8.230 nan 0.000 0.786 166 N N -0.719 118.126 118.700 0.242 0.000 2.690 166 N HA 0.099 4.838 4.740 -0.002 0.000 0.255 166 N C 0.108 175.828 175.510 0.350 0.000 1.195 166 N CA -0.368 52.817 53.050 0.224 0.000 0.790 166 N CB 0.703 39.278 38.487 0.147 0.000 1.216 166 N HN 0.441 nan 8.380 nan 0.000 0.528 167 W N 2.518 123.811 121.300 -0.010 0.000 2.387 167 W HA -0.143 4.516 4.660 -0.002 0.000 0.272 167 W C 0.606 177.050 176.519 -0.125 0.000 1.224 167 W CA 1.294 58.569 57.345 -0.116 0.000 1.210 167 W CB 0.122 29.331 29.460 -0.420 0.000 1.125 167 W HN 0.735 nan 8.180 nan 0.000 0.572 168 H N -1.747 117.480 119.070 0.262 0.000 2.457 168 H HA -0.215 4.340 4.556 -0.002 0.000 0.297 168 H C 1.486 176.878 175.328 0.106 0.000 1.092 168 H CA 2.034 58.213 56.048 0.218 0.000 1.309 168 H CB -0.332 29.547 29.762 0.194 0.000 1.382 168 H HN 0.083 nan 8.280 nan 0.000 0.535 169 Y N 0.313 120.703 120.300 0.151 0.000 2.544 169 Y HA -0.053 4.496 4.550 -0.002 0.000 0.286 169 Y C 1.199 177.178 175.900 0.132 0.000 1.141 169 Y CA -0.161 58.046 58.100 0.179 0.000 1.299 169 Y CB -0.192 38.454 38.460 0.311 0.000 1.030 169 Y HN 0.173 nan 8.280 nan 0.000 0.543 170 N N 3.120 121.663 118.700 -0.261 0.000 2.414 170 N HA -0.060 4.679 4.740 -0.002 0.000 0.268 170 N C -1.801 173.279 175.510 -0.715 0.000 1.286 170 N CA -0.822 51.509 53.050 -1.198 0.000 0.896 170 N CB 1.040 38.260 38.487 -2.113 0.000 1.093 170 N HN 0.090 nan 8.380 nan 0.000 0.480 171 P HA -0.032 nan 4.420 nan 0.000 0.221 171 P C 1.187 178.254 177.300 -0.389 0.000 1.150 171 P CA 0.916 63.782 63.100 -0.389 0.000 0.800 171 P CB 0.041 31.358 31.700 -0.639 0.000 0.787 172 G N -0.758 107.701 108.800 -0.567 0.000 2.408 172 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 172 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 172 G C 1.717 176.499 174.900 -0.197 0.000 1.150 172 G CA 0.524 45.425 45.100 -0.333 0.000 0.776 172 G HN 0.324 nan 8.290 nan 0.000 0.542 173 H N 0.166 118.981 119.070 -0.426 0.000 2.299 173 H HA -0.019 4.536 4.556 -0.002 0.000 0.302 173 H C 2.740 177.980 175.328 -0.147 0.000 1.078 173 H CA 1.519 57.419 56.048 -0.246 0.000 1.323 173 H CB 0.008 29.551 29.762 -0.365 0.000 1.381 173 H HN 0.285 nan 8.280 nan 0.000 0.498 174 M N -0.221 119.300 119.600 -0.131 0.000 2.089 174 M HA -0.232 4.247 4.480 -0.002 0.000 0.257 174 M C 2.803 179.023 176.300 -0.134 0.000 1.071 174 M CA 1.864 57.085 55.300 -0.132 0.000 1.096 174 M CB -0.310 32.249 32.600 -0.068 0.000 1.330 174 M HN 0.148 nan 8.290 nan 0.000 0.403 175 S N -0.482 115.170 115.700 -0.080 0.000 2.353 175 S HA -0.200 4.269 4.470 -0.002 0.000 0.222 175 S C 2.087 176.751 174.600 0.106 0.000 1.035 175 S CA 2.052 60.261 58.200 0.015 0.000 1.025 175 S CB -0.413 62.812 63.200 0.040 0.000 0.902 175 S HN 0.513 nan 8.310 nan 0.000 0.440 176 S N -0.064 115.647 115.700 0.019 0.000 2.359 176 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 176 S C 1.870 176.410 174.600 -0.100 0.000 1.035 176 S CA 1.665 59.877 58.200 0.020 0.000 1.018 176 S CB -0.651 62.549 63.200 0.001 0.000 0.876 176 S HN 0.413 nan 8.310 nan 0.000 0.448 177 V N 1.287 121.006 119.914 -0.324 0.000 2.407 177 V HA -0.106 4.013 4.120 -0.002 0.000 0.248 177 V C 2.635 178.354 176.094 -0.625 0.000 1.055 177 V CA 2.061 64.016 62.300 -0.574 0.000 1.049 177 V CB -0.937 30.481 31.823 -0.676 0.000 0.662 177 V HN 0.471 nan 8.190 nan 0.000 0.455 178 S N -0.357 115.132 115.700 -0.352 0.000 2.382 178 S HA -0.142 4.327 4.470 -0.002 0.000 0.228 178 S C 1.751 176.210 174.600 -0.236 0.000 1.027 178 S CA 1.573 59.615 58.200 -0.265 0.000 0.991 178 S CB -0.399 62.639 63.200 -0.271 0.000 0.823 178 S HN 0.540 nan 8.310 nan 0.000 0.469 179 F N 1.168 121.026 119.950 -0.154 0.000 2.146 179 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 179 F C 2.056 177.792 175.800 -0.107 0.000 1.096 179 F CA 0.530 58.458 58.000 -0.120 0.000 1.275 179 F CB -0.628 38.277 39.000 -0.158 0.000 1.008 179 F HN 0.158 nan 8.300 nan 0.000 0.480 180 L N -0.738 120.484 121.223 -0.002 0.000 2.012 180 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 180 L C 2.132 179.070 176.870 0.113 0.000 1.073 180 L CA 1.891 56.712 54.840 -0.031 0.000 0.748 180 L CB -0.942 41.017 42.059 -0.166 0.000 0.891 180 L HN -0.033 nan 8.230 nan 0.000 0.431 181 F N -1.271 118.675 119.950 -0.006 0.000 2.113 181 F HA -0.103 4.422 4.527 -0.002 0.000 0.297 181 F C 2.692 178.481 175.800 -0.019 0.000 1.103 181 F CA 1.309 59.297 58.000 -0.019 0.000 1.248 181 F CB -1.433 37.541 39.000 -0.044 0.000 0.999 181 F HN -0.003 nan 8.300 nan 0.000 0.475 182 V N 0.533 120.539 119.914 0.154 0.000 2.548 182 V HA -0.216 3.903 4.120 -0.002 0.000 0.249 182 V C 2.231 178.375 176.094 0.082 0.000 1.055 182 V CA 1.988 64.329 62.300 0.069 0.000 1.065 182 V CB -0.496 31.312 31.823 -0.025 0.000 0.681 182 V HN 0.440 nan 8.190 nan 0.000 0.462 183 N N 0.077 118.840 118.700 0.104 0.000 2.300 183 N HA -0.072 4.667 4.740 -0.002 0.000 0.179 183 N C 1.762 177.323 175.510 0.085 0.000 1.016 183 N CA 1.332 54.438 53.050 0.093 0.000 0.876 183 N CB 0.094 38.631 38.487 0.083 0.000 0.979 183 N HN 0.517 nan 8.380 nan 0.000 0.432 184 A N 1.245 124.125 122.820 0.101 0.000 1.970 184 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 184 A C 2.218 179.849 177.584 0.079 0.000 1.170 184 A CA 0.574 52.667 52.037 0.094 0.000 0.645 184 A CB -0.424 18.646 19.000 0.117 0.000 0.816 184 A HN 0.345 nan 8.150 nan 0.000 0.447 185 M N 0.007 119.654 119.600 0.078 0.000 2.123 185 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 185 M C 2.283 178.622 176.300 0.065 0.000 1.069 185 M CA 1.815 57.151 55.300 0.060 0.000 1.133 185 M CB -0.750 31.880 32.600 0.049 0.000 1.356 185 M HN 0.404 nan 8.290 nan 0.000 0.415 186 A N 0.681 123.537 122.820 0.061 0.000 1.883 186 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 186 A C 2.070 179.703 177.584 0.083 0.000 1.186 186 A CA 1.652 53.719 52.037 0.051 0.000 0.624 186 A CB -1.147 17.876 19.000 0.037 0.000 0.822 186 A HN 0.538 nan 8.150 nan 0.000 0.444 187 L N 0.190 121.467 121.223 0.090 0.000 2.012 187 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 187 L C 2.457 179.392 176.870 0.109 0.000 1.073 187 L CA 2.378 57.287 54.840 0.115 0.000 0.748 187 L CB -1.067 41.050 42.059 0.096 0.000 0.891 187 L HN 0.333 nan 8.230 nan 0.000 0.431 188 G N -0.780 108.072 108.800 0.086 0.000 2.442 188 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 188 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 188 G C 1.585 176.538 174.900 0.088 0.000 1.141 188 G CA 1.173 46.316 45.100 0.071 0.000 0.763 188 G HN 0.442 nan 8.290 nan 0.000 0.554 189 L N -0.690 120.611 121.223 0.130 0.000 2.005 189 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 189 L C 2.637 179.636 176.870 0.215 0.000 1.072 189 L CA 1.494 56.461 54.840 0.211 0.000 0.744 189 L CB -0.597 41.612 42.059 0.251 0.000 0.895 189 L HN 0.268 nan 8.230 nan 0.000 0.433 190 H N 0.078 119.194 119.070 0.076 0.000 2.353 190 H HA -0.114 4.441 4.556 -0.002 0.000 0.300 190 H C 2.027 177.379 175.328 0.040 0.000 1.090 190 H CA 1.558 57.632 56.048 0.042 0.000 1.327 190 H CB -0.361 29.385 29.762 -0.026 0.000 1.383 190 H HN 0.231 nan 8.280 nan 0.000 0.508 191 G N -0.776 107.973 108.800 -0.085 0.000 2.402 191 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 191 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 191 G C 1.989 176.822 174.900 -0.111 0.000 1.162 191 G CA 0.590 45.609 45.100 -0.134 0.000 0.777 191 G HN 0.589 nan 8.290 nan 0.000 0.539 192 G N 0.691 109.459 108.800 -0.053 0.000 2.402 192 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.216 192 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.216 192 G C 1.734 176.553 174.900 -0.134 0.000 1.162 192 G CA 1.052 46.111 45.100 -0.069 0.000 0.777 192 G HN 0.406 nan 8.290 nan 0.000 0.539 193 L N 0.771 121.922 121.223 -0.121 0.000 1.988 193 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 193 L C 2.599 179.375 176.870 -0.157 0.000 1.071 193 L CA 1.389 56.117 54.840 -0.187 0.000 0.744 193 L CB -0.443 41.602 42.059 -0.024 0.000 0.893 193 L HN 0.078 nan 8.230 nan 0.000 0.433 194 I N -0.209 120.272 120.570 -0.148 0.000 2.151 194 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 194 I C 2.648 178.696 176.117 -0.114 0.000 1.080 194 I CA 1.609 62.829 61.300 -0.134 0.000 1.339 194 I CB -1.379 36.497 38.000 -0.207 0.000 1.039 194 I HN 0.338 nan 8.210 nan 0.000 0.409 195 L N 0.642 121.794 121.223 -0.120 0.000 2.083 195 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 195 L C 2.707 179.519 176.870 -0.097 0.000 1.083 195 L CA 1.740 56.525 54.840 -0.093 0.000 0.752 195 L CB -0.619 41.393 42.059 -0.080 0.000 0.899 195 L HN 0.362 nan 8.230 nan 0.000 0.433 196 S N -1.178 114.445 115.700 -0.128 0.000 2.423 196 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 196 S C 1.785 176.308 174.600 -0.128 0.000 1.014 196 S CA 0.848 58.964 58.200 -0.140 0.000 0.965 196 S CB -0.447 62.623 63.200 -0.216 0.000 0.785 196 S HN 0.190 nan 8.310 nan 0.000 0.495 197 V N 1.550 121.390 119.914 -0.123 0.000 2.649 197 V HA 0.181 4.300 4.120 -0.002 0.000 0.248 197 V C 2.865 178.899 176.094 -0.099 0.000 1.054 197 V CA 1.356 63.589 62.300 -0.111 0.000 1.073 197 V CB -0.915 30.858 31.823 -0.084 0.000 0.699 197 V HN 0.646 nan 8.190 nan 0.000 0.463 198 A N -0.418 122.353 122.820 -0.081 0.000 2.095 198 A HA 0.112 4.431 4.320 -0.002 0.000 0.212 198 A C 1.084 178.632 177.584 -0.060 0.000 1.162 198 A CA 0.428 52.426 52.037 -0.065 0.000 0.753 198 A CB -0.058 18.910 19.000 -0.053 0.000 0.840 198 A HN 0.565 nan 8.150 nan 0.000 0.468 199 N N 0.705 119.367 118.700 -0.063 0.000 2.813 199 N HA 0.172 4.911 4.740 -0.002 0.000 0.282 199 N C -2.305 173.172 175.510 -0.056 0.000 1.748 199 N CA -0.864 52.155 53.050 -0.053 0.000 0.860 199 N CB 1.139 39.599 38.487 -0.045 0.000 1.204 199 N HN 0.262 nan 8.380 nan 0.000 0.490 200 P HA 0.038 nan 4.420 nan 0.000 0.233 200 P C 0.736 178.012 177.300 -0.039 0.000 1.167 200 P CA 0.843 63.909 63.100 -0.056 0.000 0.770 200 P CB 0.529 32.191 31.700 -0.065 0.000 0.837 201 G N 0.019 108.799 108.800 -0.034 0.000 2.662 201 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.686 201 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.686 201 G C -0.694 174.194 174.900 -0.021 0.000 1.271 201 G CA -0.361 44.724 45.100 -0.025 0.000 0.816 201 G HN 0.199 nan 8.290 nan 0.000 0.608 202 D N -1.140 119.250 120.400 -0.016 0.000 3.292 202 D HA -0.198 4.441 4.640 -0.002 0.000 0.175 202 D C 1.860 178.152 176.300 -0.015 0.000 1.192 202 D CA 3.046 57.038 54.000 -0.013 0.000 1.026 202 D CB -1.141 39.653 40.800 -0.011 0.000 0.538 202 D HN 1.785 nan 8.370 nan 0.000 0.566 203 G N 0.276 109.068 108.800 -0.013 0.000 3.383 203 G HA2 0.165 4.124 3.960 -0.002 0.000 0.251 203 G HA3 0.165 4.124 3.960 -0.002 0.000 0.251 203 G C -0.378 174.511 174.900 -0.018 0.000 1.203 203 G CA -0.028 45.064 45.100 -0.014 0.000 0.852 203 G HN 0.248 nan 8.290 nan 0.000 0.531 204 D N 1.010 121.397 120.400 -0.022 0.000 2.372 204 D HA 0.205 4.844 4.640 -0.002 0.000 0.243 204 D C 0.416 176.692 176.300 -0.039 0.000 1.121 204 D CA 0.249 54.232 54.000 -0.028 0.000 0.898 204 D CB 1.349 42.131 40.800 -0.030 0.000 1.202 204 D HN 0.108 nan 8.370 nan 0.000 0.428 205 K N 0.318 120.691 120.400 -0.045 0.000 2.237 205 K HA 0.269 4.588 4.320 -0.002 0.000 0.270 205 K C -0.227 176.321 176.600 -0.087 0.000 1.015 205 K CA -0.733 55.520 56.287 -0.056 0.000 0.949 205 K CB 0.953 33.424 32.500 -0.049 0.000 0.976 205 K HN 0.136 nan 8.250 nan 0.000 0.472 206 V N 3.965 123.830 119.914 -0.082 0.000 2.673 206 V HA -0.056 4.063 4.120 -0.002 0.000 0.303 206 V C 0.680 176.679 176.094 -0.158 0.000 1.046 206 V CA 0.277 62.516 62.300 -0.102 0.000 1.126 206 V CB 0.207 31.988 31.823 -0.071 0.000 0.934 206 V HN 0.633 nan 8.190 nan 0.000 0.487 207 K N 2.581 122.847 120.400 -0.224 0.000 2.419 207 K HA 0.596 4.915 4.320 -0.002 0.000 0.246 207 K C 0.376 176.857 176.600 -0.200 0.000 1.037 207 K CA -0.376 55.665 56.287 -0.410 0.000 0.982 207 K CB 1.113 33.195 32.500 -0.697 0.000 1.283 207 K HN 0.882 nan 8.250 nan 0.000 0.500 208 T N -3.741 110.751 114.554 -0.102 0.000 2.844 208 T HA 0.539 4.888 4.350 -0.002 0.000 0.274 208 T C 1.162 175.926 174.700 0.106 0.000 0.991 208 T CA -0.243 61.898 62.100 0.068 0.000 0.983 208 T CB 1.039 69.997 68.868 0.151 0.000 1.310 208 T HN 0.329 nan 8.240 nan 0.000 0.596 209 A N -0.165 122.708 122.820 0.088 0.000 1.968 209 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 209 A C 2.072 179.707 177.584 0.086 0.000 1.169 209 A CA 1.281 53.365 52.037 0.078 0.000 0.638 209 A CB -1.057 17.977 19.000 0.056 0.000 0.812 209 A HN 0.883 nan 8.150 nan 0.000 0.446 210 E N -0.656 119.599 120.200 0.092 0.000 2.106 210 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 210 E C 1.730 178.342 176.600 0.019 0.000 0.984 210 E CA 1.362 57.786 56.400 0.041 0.000 0.806 210 E CB -0.330 29.374 29.700 0.007 0.000 0.750 210 E HN 0.789 nan 8.360 nan 0.000 0.458 211 H N 0.532 119.612 119.070 0.016 0.000 2.321 211 H HA -0.061 4.494 4.556 -0.002 0.000 0.300 211 H C 1.843 177.189 175.328 0.029 0.000 1.087 211 H CA 1.590 57.649 56.048 0.018 0.000 1.319 211 H CB 0.037 29.799 29.762 0.001 0.000 1.379 211 H HN 0.192 nan 8.280 nan 0.000 0.501 212 E N 0.215 120.502 120.200 0.146 0.000 2.033 212 E HA -0.228 4.120 4.350 -0.002 0.000 0.199 212 E C 1.984 178.668 176.600 0.140 0.000 1.011 212 E CA 1.297 57.758 56.400 0.101 0.000 0.815 212 E CB -0.064 29.696 29.700 0.101 0.000 0.755 212 E HN 0.450 nan 8.360 nan 0.000 0.451 213 N N 0.574 119.339 118.700 0.108 0.000 2.084 213 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 213 N C 1.864 177.422 175.510 0.081 0.000 1.030 213 N CA 1.101 54.204 53.050 0.088 0.000 0.849 213 N CB -0.403 38.103 38.487 0.032 0.000 1.012 213 N HN 0.084 nan 8.380 nan 0.000 0.423 214 Q N -0.089 119.737 119.800 0.042 0.000 2.170 214 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 214 Q C 1.863 177.872 176.000 0.016 0.000 0.976 214 Q CA 1.199 57.005 55.803 0.005 0.000 0.858 214 Q CB -0.509 28.195 28.738 -0.056 0.000 0.907 214 Q HN 0.524 nan 8.270 nan 0.000 0.433 215 Y N -0.763 119.485 120.300 -0.087 0.000 2.070 215 Y HA -0.247 4.302 4.550 -0.002 0.000 0.280 215 Y C 1.423 177.210 175.900 -0.187 0.000 1.148 215 Y CA 1.986 59.977 58.100 -0.181 0.000 1.125 215 Y CB -0.313 37.965 38.460 -0.304 0.000 0.975 215 Y HN 0.167 nan 8.280 nan 0.000 0.492 216 F N 0.074 120.124 119.950 0.166 0.000 2.407 216 F HA -0.008 4.518 4.527 -0.002 0.000 0.299 216 F C 2.352 178.132 175.800 -0.033 0.000 1.097 216 F CA 1.048 59.083 58.000 0.058 0.000 1.422 216 F CB -0.479 38.567 39.000 0.076 0.000 1.067 216 F HN -0.052 nan 8.300 nan 0.000 0.539 217 R N 0.098 120.668 120.500 0.115 0.000 2.075 217 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 217 R C 1.839 178.141 176.300 0.004 0.000 1.126 217 R CA 1.533 57.664 56.100 0.052 0.000 0.963 217 R CB -0.358 29.957 30.300 0.025 0.000 0.858 217 R HN 0.116 nan 8.270 nan 0.000 0.435 218 D N -0.290 120.071 120.400 -0.066 0.000 2.084 218 D HA -0.118 4.521 4.640 -0.002 0.000 0.196 218 D C 1.931 178.153 176.300 -0.129 0.000 0.985 218 D CA 1.168 55.099 54.000 -0.115 0.000 0.826 218 D CB -0.210 40.483 40.800 -0.179 0.000 0.978 218 D HN -0.025 nan 8.370 nan 0.000 0.456 219 V N 0.615 120.404 119.914 -0.209 0.000 2.270 219 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 219 V C 2.245 178.332 176.094 -0.011 0.000 1.043 219 V CA 1.847 64.048 62.300 -0.165 0.000 1.014 219 V CB -0.308 31.342 31.823 -0.288 0.000 0.645 219 V HN 0.202 nan 8.190 nan 0.000 0.447 220 V N -2.751 117.211 119.914 0.080 0.000 3.477 220 V HA 0.668 4.787 4.120 -0.002 0.000 0.297 220 V C 1.386 177.545 176.094 0.107 0.000 1.433 220 V CA 0.510 62.873 62.300 0.106 0.000 1.052 220 V CB -0.288 31.628 31.823 0.154 0.000 0.895 220 V HN 0.718 nan 8.190 nan 0.000 0.438 221 G N -0.102 108.753 108.800 0.092 0.000 2.168 221 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 221 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 221 G C -0.261 174.750 174.900 0.184 0.000 0.977 221 G CA 0.929 46.088 45.100 0.098 0.000 0.659 221 G HN 1.237 nan 8.290 nan 0.000 0.533 222 Y N 0.052 120.377 120.300 0.041 0.000 2.552 222 Y HA 0.655 5.204 4.550 -0.002 0.000 0.337 222 Y C -0.781 175.153 175.900 0.057 0.000 1.094 222 Y CA -0.893 57.224 58.100 0.029 0.000 1.028 222 Y CB 1.858 40.316 38.460 -0.003 0.000 1.321 222 Y HN 0.470 nan 8.280 nan 0.000 0.456 223 S N 5.930 121.118 115.700 -0.853 0.000 2.532 223 S HA 0.461 4.930 4.470 -0.002 0.000 0.299 223 S C 0.221 174.169 174.600 -1.087 0.000 1.105 223 S CA -0.639 57.154 58.200 -0.677 0.000 1.018 223 S CB 1.044 64.120 63.200 -0.208 0.000 1.021 223 S HN 0.874 nan 8.310 nan 0.000 0.483 224 I N 4.084 124.251 120.570 -0.671 0.000 2.480 224 I HA 0.342 4.511 4.170 -0.002 0.000 0.251 224 I C 0.911 176.917 176.117 -0.185 0.000 1.124 224 I CA 1.378 62.458 61.300 -0.367 0.000 1.444 224 I CB -0.041 37.859 38.000 -0.167 0.000 1.098 224 I HN 0.964 nan 8.210 nan 0.000 0.428 225 G N -0.818 107.894 108.800 -0.147 0.000 2.515 225 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.686 225 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.686 225 G C 0.275 175.148 174.900 -0.044 0.000 1.274 225 G CA -0.310 44.751 45.100 -0.065 0.000 0.874 225 G HN 0.367 nan 8.290 nan 0.000 0.631 226 A N -0.242 122.582 122.820 0.007 0.000 1.877 226 A HA 0.173 4.492 4.320 -0.002 0.000 0.216 226 A C 2.547 180.177 177.584 0.077 0.000 1.186 226 A CA 2.859 54.927 52.037 0.051 0.000 0.620 226 A CB -0.367 18.687 19.000 0.089 0.000 0.822 226 A HN 1.825 nan 8.150 nan 0.000 0.443 227 L N 0.023 121.288 121.223 0.070 0.000 2.068 227 L HA -0.048 4.291 4.340 -0.002 0.000 0.204 227 L C 2.555 179.448 176.870 0.039 0.000 1.076 227 L CA 2.484 57.385 54.840 0.102 0.000 0.753 227 L CB -0.609 41.475 42.059 0.042 0.000 0.910 227 L HN 0.327 nan 8.230 nan 0.000 0.439 228 S N 0.106 115.793 115.700 -0.022 0.000 2.380 228 S HA -0.259 4.210 4.470 -0.002 0.000 0.229 228 S C 1.953 176.492 174.600 -0.103 0.000 1.043 228 S CA 1.837 60.007 58.200 -0.050 0.000 1.038 228 S CB -0.813 62.359 63.200 -0.047 0.000 0.872 228 S HN 0.472 nan 8.310 nan 0.000 0.456 229 I N 1.990 122.435 120.570 -0.208 0.000 2.361 229 I HA -0.182 3.987 4.170 -0.002 0.000 0.251 229 I C 1.816 177.698 176.117 -0.391 0.000 1.133 229 I CA 1.385 62.481 61.300 -0.340 0.000 1.413 229 I CB -0.499 37.205 38.000 -0.494 0.000 1.073 229 I HN 0.293 nan 8.210 nan 0.000 0.424 230 H N -1.018 117.938 119.070 -0.190 0.000 2.462 230 H HA 0.021 4.576 4.556 -0.001 0.000 0.292 230 H C 2.303 177.589 175.328 -0.071 0.000 1.049 230 H CA 1.090 57.050 56.048 -0.147 0.000 1.334 230 H CB -0.055 29.632 29.762 -0.124 0.000 1.404 230 H HN 0.234 nan 8.280 nan 0.000 0.544 231 R N 0.397 120.917 120.500 0.034 0.000 2.075 231 R HA -0.079 4.260 4.340 -0.002 0.000 0.226 231 R C 1.952 178.287 176.300 0.058 0.000 1.114 231 R CA 0.707 56.827 56.100 0.033 0.000 0.972 231 R CB -0.147 30.154 30.300 0.002 0.000 0.869 231 R HN 0.246 nan 8.270 nan 0.000 0.437 232 L N 0.418 121.652 121.223 0.018 0.000 2.017 232 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 232 L C 2.174 179.127 176.870 0.139 0.000 1.073 232 L CA 2.319 57.204 54.840 0.074 0.000 0.745 232 L CB -0.960 41.103 42.059 0.007 0.000 0.894 232 L HN 0.280 nan 8.230 nan 0.000 0.432 233 G N -0.539 108.288 108.800 0.045 0.000 2.442 233 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 233 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 233 G C 1.576 176.523 174.900 0.079 0.000 1.141 233 G CA 1.051 46.182 45.100 0.051 0.000 0.763 233 G HN 0.411 nan 8.290 nan 0.000 0.554 234 L N -0.538 120.743 121.223 0.095 0.000 2.109 234 L HA 0.209 4.548 4.340 -0.002 0.000 0.207 234 L C 2.405 179.333 176.870 0.098 0.000 1.086 234 L CA 1.469 56.364 54.840 0.092 0.000 0.760 234 L CB -0.572 41.549 42.059 0.104 0.000 0.910 234 L HN 0.231 nan 8.230 nan 0.000 0.437 235 F N -0.474 119.475 119.950 -0.002 0.000 2.146 235 F HA -0.164 4.361 4.527 -0.002 0.000 0.298 235 F C 1.993 177.771 175.800 -0.036 0.000 1.096 235 F CA 1.687 59.675 58.000 -0.019 0.000 1.275 235 F CB -0.214 38.790 39.000 0.008 0.000 1.008 235 F HN 0.024 nan 8.300 nan 0.000 0.480 236 L N -0.081 121.209 121.223 0.111 0.000 2.093 236 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 236 L C 2.787 179.632 176.870 -0.042 0.000 1.085 236 L CA 1.103 56.015 54.840 0.120 0.000 0.755 236 L CB -1.166 41.035 42.059 0.236 0.000 0.904 236 L HN 0.268 nan 8.230 nan 0.000 0.435 237 A N -0.677 122.104 122.820 -0.065 0.000 1.872 237 A HA -0.154 4.165 4.320 -0.002 0.000 0.214 237 A C 2.465 179.893 177.584 -0.260 0.000 1.187 237 A CA 1.803 53.761 52.037 -0.131 0.000 0.614 237 A CB -0.606 18.351 19.000 -0.073 0.000 0.826 237 A HN 0.332 nan 8.150 nan 0.000 0.442 238 S N 0.236 115.792 115.700 -0.241 0.000 2.442 238 S HA -0.139 4.329 4.470 -0.002 0.000 0.236 238 S C 1.409 175.786 174.600 -0.372 0.000 1.007 238 S CA 1.498 59.550 58.200 -0.247 0.000 0.965 238 S CB -0.508 62.599 63.200 -0.155 0.000 0.773 238 S HN 0.736 nan 8.310 nan 0.000 0.504 239 N N 0.443 118.753 118.700 -0.651 0.000 2.398 239 N HA 0.277 5.016 4.740 -0.002 0.000 0.188 239 N C 1.206 176.295 175.510 -0.703 0.000 1.122 239 N CA 0.004 52.476 53.050 -0.964 0.000 0.866 239 N CB -0.002 37.252 38.487 -2.055 0.000 0.970 239 N HN 0.335 nan 8.380 nan 0.000 0.462 240 I N -0.122 120.206 120.570 -0.404 0.000 2.179 240 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 240 I C 1.133 177.291 176.117 0.068 0.000 1.088 240 I CA 1.160 62.352 61.300 -0.180 0.000 1.357 240 I CB -0.065 37.738 38.000 -0.328 0.000 1.051 240 I HN 0.135 nan 8.210 nan 0.000 0.409 241 F N 0.213 120.128 119.950 -0.059 0.000 2.274 241 F HA 0.083 4.609 4.527 -0.002 0.000 0.288 241 F C 2.266 178.108 175.800 0.070 0.000 1.069 241 F CA 0.552 58.569 58.000 0.029 0.000 1.343 241 F CB -1.207 37.833 39.000 0.068 0.000 1.089 241 F HN -0.112 nan 8.300 nan 0.000 0.517 242 L N 0.116 121.459 121.223 0.201 0.000 2.129 242 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 242 L C 2.431 179.448 176.870 0.245 0.000 1.087 242 L CA 2.062 57.008 54.840 0.176 0.000 0.757 242 L CB -1.004 41.047 42.059 -0.012 0.000 0.896 242 L HN 0.323 nan 8.230 nan 0.000 0.434 243 T N -4.561 110.045 114.554 0.087 0.000 2.939 243 T HA 0.031 4.380 4.350 -0.002 0.000 0.254 243 T C 1.973 176.794 174.700 0.201 0.000 1.041 243 T CA 0.575 62.742 62.100 0.112 0.000 1.142 243 T CB -0.636 68.210 68.868 -0.037 0.000 0.874 243 T HN 0.305 nan 8.240 nan 0.000 0.452 244 G N 1.796 110.695 108.800 0.164 0.000 2.476 244 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.218 244 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.218 244 G C 1.947 176.950 174.900 0.171 0.000 1.164 244 G CA 1.109 46.309 45.100 0.167 0.000 0.768 244 G HN 0.762 nan 8.290 nan 0.000 0.560 245 A N 0.253 123.187 122.820 0.189 0.000 1.997 245 A HA -0.017 4.302 4.320 -0.002 0.000 0.221 245 A C 2.159 179.741 177.584 -0.003 0.000 1.172 245 A CA 1.689 53.775 52.037 0.082 0.000 0.645 245 A CB -0.558 18.503 19.000 0.102 0.000 0.813 245 A HN 0.348 nan 8.150 nan 0.000 0.454 246 F N -0.179 119.791 119.950 0.034 0.000 2.206 246 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 246 F C 2.584 178.328 175.800 -0.093 0.000 1.090 246 F CA 1.077 59.058 58.000 -0.032 0.000 1.323 246 F CB -0.651 38.301 39.000 -0.080 0.000 1.028 246 F HN 0.285 nan 8.300 nan 0.000 0.492 247 G N -1.296 107.510 108.800 0.009 0.000 2.484 247 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.218 247 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.218 247 G C 1.607 176.433 174.900 -0.124 0.000 1.130 247 G CA 1.230 46.173 45.100 -0.261 0.000 0.784 247 G HN 0.280 nan 8.290 nan 0.000 0.543 248 T N 0.643 115.262 114.554 0.109 0.000 2.852 248 T HA 0.061 4.410 4.350 -0.002 0.000 0.256 248 T C 2.190 177.099 174.700 0.348 0.000 1.038 248 T CA 0.422 62.705 62.100 0.304 0.000 1.141 248 T CB 0.004 69.035 68.868 0.271 0.000 0.869 248 T HN 0.180 nan 8.240 nan 0.000 0.439 249 I N 0.885 121.592 120.570 0.229 0.000 2.928 249 I HA 0.078 4.247 4.170 -0.002 0.000 0.266 249 I C 2.301 178.645 176.117 0.379 0.000 1.234 249 I CA 0.220 61.673 61.300 0.255 0.000 1.483 249 I CB -0.090 37.991 38.000 0.135 0.000 1.097 249 I HN 0.187 nan 8.210 nan 0.000 0.455 250 A N -0.636 122.393 122.820 0.348 0.000 1.975 250 A HA 0.058 4.377 4.320 -0.002 0.000 0.215 250 A C 1.436 179.298 177.584 0.464 0.000 1.170 250 A CA 0.387 52.707 52.037 0.471 0.000 0.656 250 A CB -0.339 18.864 19.000 0.338 0.000 0.821 250 A HN 0.344 nan 8.150 nan 0.000 0.449 251 S N 0.298 116.241 115.700 0.406 0.000 2.465 251 S HA 0.445 4.914 4.470 -0.002 0.000 0.307 251 S C 1.094 175.861 174.600 0.280 0.000 1.187 251 S CA 0.374 58.690 58.200 0.195 0.000 1.141 251 S CB 0.053 63.369 63.200 0.193 0.000 1.108 251 S HN 1.287 nan 8.310 nan 0.000 0.525 252 G N 5.610 114.576 108.800 0.278 0.000 3.141 252 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.205 252 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.205 252 G C -2.001 172.923 174.900 0.041 0.000 1.924 252 G CA -0.203 45.013 45.100 0.193 0.000 1.573 252 G HN 0.572 nan 8.290 nan 0.000 0.591 253 P HA 0.247 nan 4.420 nan 0.000 0.219 253 P C 1.114 178.134 177.300 -0.466 0.000 1.150 253 P CA 1.157 64.071 63.100 -0.311 0.000 0.814 253 P CB -0.161 31.287 31.700 -0.419 0.000 0.787 254 F N -4.228 115.806 119.950 0.140 0.000 2.728 254 F HA 0.315 4.841 4.527 -0.002 0.000 0.314 254 F C 0.673 176.657 175.800 0.307 0.000 1.094 254 F CA -0.272 57.840 58.000 0.186 0.000 1.217 254 F CB 0.552 39.663 39.000 0.184 0.000 1.056 254 F HN -0.061 nan 8.300 nan 0.000 0.577 255 W N 1.186 122.553 121.300 0.111 0.000 3.615 255 W HA 0.215 4.874 4.660 -0.002 0.000 0.319 255 W C -0.165 176.341 176.519 -0.023 0.000 1.172 255 W CA -0.305 57.021 57.345 -0.031 0.000 1.240 255 W CB 1.822 31.120 29.460 -0.269 0.000 1.313 255 W HN -0.085 nan 8.180 nan 0.000 0.487 256 T N 0.897 115.120 114.554 -0.550 0.000 2.978 256 T HA 0.280 4.629 4.350 -0.002 0.000 0.248 256 T C 0.873 175.306 174.700 -0.446 0.000 1.018 256 T CA -0.032 61.874 62.100 -0.323 0.000 1.026 256 T CB 0.508 69.215 68.868 -0.268 0.000 1.032 256 T HN 0.356 nan 8.240 nan 0.000 0.485 257 R N 1.105 121.046 120.500 -0.932 0.000 2.828 257 R HA 0.558 4.897 4.340 -0.002 0.000 0.270 257 R C 0.969 177.210 176.300 -0.100 0.000 1.244 257 R CA -0.250 55.538 56.100 -0.521 0.000 1.143 257 R CB -0.280 29.686 30.300 -0.557 0.000 1.128 257 R HN 0.354 nan 8.270 nan 0.000 0.587 258 G N -0.700 108.167 108.800 0.110 0.000 2.483 258 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.248 258 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.248 258 G C -0.207 174.979 174.900 0.478 0.000 1.248 258 G CA -0.582 44.679 45.100 0.268 0.000 0.838 258 G HN 0.722 nan 8.290 nan 0.000 0.566 259 W N 1.320 122.915 121.300 0.492 0.000 2.402 259 W HA 0.039 4.698 4.660 -0.002 0.000 0.286 259 W C -0.339 176.455 176.519 0.460 0.000 1.221 259 W CA 0.719 58.288 57.345 0.373 0.000 1.257 259 W CB -0.321 29.208 29.460 0.115 0.000 1.120 259 W HN 0.497 nan 8.180 nan 0.000 0.551 260 P HA -0.241 nan 4.420 nan 0.000 0.216 260 P C 1.109 178.752 177.300 0.572 0.000 1.150 260 P CA 1.802 65.142 63.100 0.400 0.000 0.837 260 P CB -0.144 31.380 31.700 -0.293 0.000 0.786 261 E N -1.680 118.818 120.200 0.496 0.000 2.265 261 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 261 E C 1.674 178.623 176.600 0.582 0.000 0.996 261 E CA 0.504 57.193 56.400 0.481 0.000 0.832 261 E CB -0.498 29.451 29.700 0.415 0.000 0.756 261 E HN 0.221 nan 8.360 nan 0.000 0.491 262 W N -0.207 121.348 121.300 0.425 0.000 2.364 262 W HA -0.169 4.490 4.660 -0.002 0.000 0.281 262 W C 0.663 177.307 176.519 0.208 0.000 1.219 262 W CA 1.070 58.463 57.345 0.079 0.000 1.220 262 W CB -0.292 29.024 29.460 -0.239 0.000 1.127 262 W HN 0.140 nan 8.180 nan 0.000 0.556 263 W N 0.343 121.944 121.300 0.501 0.000 3.204 263 W HA 0.203 4.862 4.660 -0.002 0.000 0.249 263 W C 2.258 178.831 176.519 0.090 0.000 1.322 263 W CA 0.691 58.199 57.345 0.271 0.000 1.593 263 W CB -0.744 28.920 29.460 0.340 0.000 1.122 263 W HN -0.045 nan 8.180 nan 0.000 0.710 264 G N 1.496 110.468 108.800 0.286 0.000 2.422 264 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 264 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 264 G C 1.333 176.300 174.900 0.112 0.000 1.146 264 G CA 1.002 46.221 45.100 0.200 0.000 0.769 264 G HN 0.537 nan 8.290 nan 0.000 0.547 265 W N -0.049 121.226 121.300 -0.042 0.000 2.331 265 W HA -0.139 4.520 4.660 -0.002 0.000 0.291 265 W C 1.971 178.553 176.519 0.106 0.000 1.214 265 W CA 0.821 58.113 57.345 -0.088 0.000 1.228 265 W CB -0.925 28.316 29.460 -0.366 0.000 1.135 265 W HN 0.345 nan 8.180 nan 0.000 0.537 266 W N 1.545 122.224 121.300 -1.035 0.000 2.480 266 W HA -0.100 4.559 4.660 -0.002 0.000 0.299 266 W C 2.095 178.606 176.519 -0.013 0.000 1.187 266 W CA 0.795 57.651 57.345 -0.814 0.000 1.347 266 W CB -0.743 28.205 29.460 -0.854 0.000 1.121 266 W HN -0.139 nan 8.180 nan 0.000 0.533 267 L N 1.496 122.759 121.223 0.068 0.000 2.156 267 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 267 L C 1.151 178.109 176.870 0.147 0.000 1.095 267 L CA 1.953 56.840 54.840 0.077 0.000 0.770 267 L CB -0.766 41.373 42.059 0.134 0.000 0.914 267 L HN -0.213 nan 8.230 nan 0.000 0.439 268 D N -0.885 119.583 120.400 0.113 0.000 2.340 268 D HA 0.185 4.824 4.640 -0.002 0.000 0.217 268 D C 0.552 176.872 176.300 0.034 0.000 1.081 268 D CA 0.078 54.133 54.000 0.091 0.000 0.842 268 D CB 0.007 40.861 40.800 0.090 0.000 0.934 268 D HN 0.225 nan 8.370 nan 0.000 0.511 269 I N 2.115 122.655 120.570 -0.051 0.000 2.742 269 I HA -0.056 4.113 4.170 -0.002 0.000 0.287 269 I C -1.101 174.880 176.117 -0.227 0.000 1.186 269 I CA -1.070 60.089 61.300 -0.234 0.000 1.417 269 I CB 0.886 38.546 38.000 -0.567 0.000 1.377 269 I HN -0.218 nan 8.210 nan 0.000 0.556 270 P HA -0.257 nan 4.420 nan 0.000 0.217 270 P C 1.318 178.625 177.300 0.012 0.000 1.151 270 P CA 1.606 64.698 63.100 -0.013 0.000 0.849 270 P CB -0.018 31.687 31.700 0.007 0.000 0.787 271 F N -1.975 117.831 119.950 -0.240 0.000 2.780 271 F HA 0.098 4.624 4.527 -0.002 0.000 0.299 271 F C 0.903 176.668 175.800 -0.058 0.000 1.146 271 F CA -0.483 57.418 58.000 -0.165 0.000 1.428 271 F CB -1.082 37.804 39.000 -0.191 0.000 1.115 271 F HN 0.007 nan 8.300 nan 0.000 0.583 272 W N 0.399 121.330 121.300 -0.614 0.000 2.684 272 W HA 0.608 5.267 4.660 -0.002 0.000 0.381 272 W C -0.136 176.204 176.519 -0.297 0.000 0.975 272 W CA -1.781 55.240 57.345 -0.540 0.000 1.789 272 W CB -1.425 27.598 29.460 -0.728 0.000 1.161 272 W HN -0.180 nan 8.180 nan 0.000 0.564 273 S N 0.000 115.774 115.700 0.123 0.000 2.498 273 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 273 S CA 0.000 58.258 58.200 0.096 0.000 1.107 273 S CB 0.000 63.240 63.200 0.066 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517