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 2nxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXX DATA SEQUENCE XGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.514 176.300 0.357 0.000 1.140 1 M CA 0.000 55.543 55.300 0.405 0.000 0.988 1 M CB 0.000 32.853 32.600 0.422 0.000 1.302 2 W N 0.880 122.382 121.300 0.336 0.000 2.761 2 W HA 0.787 5.437 4.660 -0.015 0.000 0.340 2 W C -1.042 175.708 176.519 0.384 0.000 1.072 2 W CA -0.700 56.845 57.345 0.333 0.000 1.215 2 W CB 1.905 31.559 29.460 0.323 0.000 1.420 2 W HN 0.593 nan 8.180 nan 0.000 0.519 3 V N 3.649 123.771 119.914 0.347 0.000 2.547 3 V HA 0.464 4.572 4.120 -0.021 0.000 0.299 3 V C -1.706 174.379 176.094 -0.015 0.000 1.040 3 V CA -0.898 61.346 62.300 -0.094 0.000 0.913 3 V CB 1.348 32.793 31.823 -0.630 0.000 0.992 3 V HN 0.404 nan 8.190 nan 0.000 0.449 4 Y N 6.905 126.955 120.300 -0.415 0.000 2.356 4 Y HA 0.599 5.137 4.550 -0.021 0.000 0.334 4 Y C 0.274 175.857 175.900 -0.528 0.000 0.958 4 Y CA -0.805 56.818 58.100 -0.796 0.000 1.196 4 Y CB 0.843 38.595 38.460 -1.180 0.000 1.137 4 Y HN 0.604 nan 8.280 nan 0.000 0.485 5 R N 6.616 126.673 120.500 -0.738 0.000 2.312 5 R HA 0.624 4.952 4.340 -0.021 0.000 0.311 5 R C -1.464 174.514 176.300 -0.536 0.000 1.004 5 R CA -0.805 54.937 56.100 -0.597 0.000 0.902 5 R CB 1.350 31.257 30.300 -0.655 0.000 1.073 5 R HN 0.625 nan 8.270 nan 0.000 0.457 6 L N 2.299 123.347 121.223 -0.292 0.000 2.365 6 L HA 0.415 4.742 4.340 -0.021 0.000 0.273 6 L C -0.299 176.519 176.870 -0.087 0.000 1.000 6 L CA -1.116 53.585 54.840 -0.232 0.000 0.819 6 L CB 1.810 43.755 42.059 -0.190 0.000 1.284 6 L HN 0.308 nan 8.230 nan 0.000 0.418 7 K N 1.912 122.262 120.400 -0.082 0.000 2.322 7 K HA 0.715 5.023 4.320 -0.021 0.000 0.283 7 K C -0.063 176.521 176.600 -0.027 0.000 1.042 7 K CA 0.664 56.931 56.287 -0.034 0.000 0.958 7 K CB 0.717 33.195 32.500 -0.037 0.000 0.984 7 K HN 0.765 nan 8.250 nan 0.000 0.473 8 G N 1.532 110.326 108.800 -0.009 0.000 2.357 8 G HA2 0.044 3.991 3.960 -0.021 0.000 0.643 8 G HA3 0.044 3.991 3.960 -0.021 0.000 0.643 8 G C -0.715 174.181 174.900 -0.007 0.000 1.358 8 G CA -0.469 44.624 45.100 -0.012 0.000 0.986 8 G HN 0.859 nan 8.290 nan 0.000 0.620 9 T N -0.817 113.730 114.554 -0.011 0.000 2.874 9 T HA 0.598 4.935 4.350 -0.021 0.000 0.281 9 T C 1.956 176.645 174.700 -0.018 0.000 0.994 9 T CA -0.077 62.016 62.100 -0.011 0.000 1.015 9 T CB 1.388 70.250 68.868 -0.011 0.000 1.028 9 T HN 0.734 nan 8.240 nan 0.000 0.523 10 L N 0.237 121.449 121.223 -0.019 0.000 2.043 10 L HA -0.136 4.192 4.340 -0.021 0.000 0.212 10 L C 3.058 179.912 176.870 -0.027 0.000 1.075 10 L CA 2.028 56.851 54.840 -0.027 0.000 0.752 10 L CB -0.610 41.432 42.059 -0.028 0.000 0.891 10 L HN 0.915 nan 8.230 nan 0.000 0.432 11 E N 0.174 120.361 120.200 -0.021 0.000 2.058 11 E HA -0.277 4.060 4.350 -0.021 0.000 0.194 11 E C 2.194 178.782 176.600 -0.019 0.000 0.997 11 E CA 1.356 57.746 56.400 -0.017 0.000 0.801 11 E CB -0.046 29.647 29.700 -0.013 0.000 0.746 11 E HN 0.477 nan 8.360 nan 0.000 0.450 12 A N 0.801 123.609 122.820 -0.020 0.000 1.930 12 A HA -0.087 4.220 4.320 -0.021 0.000 0.217 12 A C 2.058 179.623 177.584 -0.032 0.000 1.175 12 A CA 0.974 52.998 52.037 -0.021 0.000 0.627 12 A CB -0.374 18.616 19.000 -0.018 0.000 0.815 12 A HN 0.326 nan 8.150 nan 0.000 0.443 13 L N -0.564 120.632 121.223 -0.045 0.000 2.611 13 L HA 0.019 4.346 4.340 -0.021 0.000 0.229 13 L C 1.609 178.430 176.870 -0.082 0.000 1.137 13 L CA 0.363 55.158 54.840 -0.074 0.000 0.901 13 L CB -0.308 41.696 42.059 -0.092 0.000 1.098 13 L HN 0.351 nan 8.230 nan 0.000 0.456 14 D N 1.460 121.829 120.400 -0.051 0.000 2.170 14 D HA -0.196 4.431 4.640 -0.021 0.000 0.193 14 D C -0.604 175.672 176.300 -0.040 0.000 1.004 14 D CA 1.702 55.679 54.000 -0.038 0.000 0.860 14 D CB -0.417 40.373 40.800 -0.017 0.000 0.931 14 D HN 0.162 nan 8.370 nan 0.000 0.448 15 P HA -0.079 nan 4.420 nan 0.000 0.219 15 P C 1.479 178.751 177.300 -0.048 0.000 1.146 15 P CA 1.108 64.194 63.100 -0.024 0.000 0.808 15 P CB -0.287 31.407 31.700 -0.010 0.000 0.779 16 I N -5.846 114.641 120.570 -0.140 0.000 3.968 16 I HA 0.089 4.246 4.170 -0.021 0.000 0.328 16 I C 1.599 177.531 176.117 -0.309 0.000 1.290 16 I CA 0.168 61.287 61.300 -0.302 0.000 1.163 16 I CB -0.523 37.059 38.000 -0.696 0.000 1.024 16 I HN -0.205 nan 8.210 nan 0.000 0.413 17 L N 1.537 122.641 121.223 -0.198 0.000 2.042 17 L HA -0.042 4.286 4.340 -0.021 0.000 0.210 17 L C -0.115 176.676 176.870 -0.131 0.000 1.076 17 L CA 1.630 56.335 54.840 -0.224 0.000 0.749 17 L CB -2.287 39.688 42.059 -0.138 0.000 0.893 17 L HN 0.252 nan 8.230 nan 0.000 0.432 18 P HA -0.145 nan 4.420 nan 0.000 0.216 18 P C 1.622 179.016 177.300 0.156 0.000 1.150 18 P CA 1.764 64.971 63.100 0.177 0.000 0.837 18 P CB -0.208 31.570 31.700 0.129 0.000 0.786 19 G N -0.309 108.558 108.800 0.112 0.000 2.422 19 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.218 19 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.218 19 G C 1.484 176.530 174.900 0.243 0.000 1.146 19 G CA 0.501 45.738 45.100 0.227 0.000 0.769 19 G HN 0.227 nan 8.290 nan 0.000 0.547 20 L N -0.805 120.463 121.223 0.075 0.000 2.046 20 L HA 0.016 4.344 4.340 -0.021 0.000 0.208 20 L C 2.730 179.630 176.870 0.050 0.000 1.077 20 L CA 0.935 55.824 54.840 0.081 0.000 0.747 20 L CB -0.476 41.478 42.059 -0.175 0.000 0.896 20 L HN 0.191 nan 8.230 nan 0.000 0.432 21 F N 0.248 120.243 119.950 0.074 0.000 2.146 21 F HA -0.224 4.290 4.527 -0.022 0.000 0.298 21 F C 2.350 178.191 175.800 0.068 0.000 1.096 21 F CA 0.753 58.769 58.000 0.027 0.000 1.275 21 F CB -0.262 38.746 39.000 0.012 0.000 1.008 21 F HN 0.128 nan 8.300 nan 0.000 0.480 22 D N -0.043 120.523 120.400 0.278 0.000 2.182 22 D HA -0.133 4.494 4.640 -0.021 0.000 0.201 22 D C 2.347 178.768 176.300 0.200 0.000 0.986 22 D CA 1.359 55.478 54.000 0.200 0.000 0.847 22 D CB -0.807 40.093 40.800 0.166 0.000 0.942 22 D HN 0.310 nan 8.370 nan 0.000 0.467 23 G N -1.022 107.935 108.800 0.261 0.000 2.744 23 G HA2 0.230 4.177 3.960 -0.021 0.000 0.211 23 G HA3 0.230 4.177 3.960 -0.021 0.000 0.211 23 G C 1.136 176.296 174.900 0.433 0.000 1.143 23 G CA 0.626 45.914 45.100 0.313 0.000 0.788 23 G HN 0.482 nan 8.290 nan 0.000 0.534 24 G N -1.630 107.367 108.800 0.328 0.000 2.175 24 G HA2 0.192 4.140 3.960 -0.021 0.000 0.182 24 G HA3 0.192 4.140 3.960 -0.021 0.000 0.182 24 G C 0.438 175.311 174.900 -0.045 0.000 1.003 24 G CA 0.036 45.276 45.100 0.235 0.000 0.666 24 G HN 1.221 nan 8.290 nan 0.000 0.506 25 A N 0.169 122.737 122.820 -0.420 0.000 2.520 25 A HA 0.612 4.920 4.320 -0.021 0.000 0.245 25 A C 1.266 178.819 177.584 -0.051 0.000 1.072 25 A CA 1.022 52.575 52.037 -0.806 0.000 0.761 25 A CB 0.112 18.656 19.000 -0.760 0.000 1.004 25 A HN 0.541 nan 8.150 nan 0.000 0.499 26 R N 1.974 122.473 120.500 -0.003 0.000 2.365 26 R HA 0.257 4.585 4.340 -0.021 0.000 0.223 26 R C 0.734 177.159 176.300 0.209 0.000 0.899 26 R CA 0.601 56.783 56.100 0.136 0.000 1.059 26 R CB 0.850 31.221 30.300 0.119 0.000 1.086 26 R HN 0.752 nan 8.270 nan 0.000 0.522 27 G N 0.490 109.456 108.800 0.276 0.000 2.696 27 G HA2 0.633 4.581 3.960 -0.021 0.000 0.295 27 G HA3 0.633 4.581 3.960 -0.021 0.000 0.295 27 G C -1.537 173.627 174.900 0.439 0.000 1.398 27 G CA -0.513 44.799 45.100 0.353 0.000 0.920 27 G HN -0.080 nan 8.290 nan 0.000 0.492 28 L N 0.054 121.482 121.223 0.341 0.000 2.431 28 L HA 0.665 4.993 4.340 -0.021 0.000 0.266 28 L C -1.552 175.423 176.870 0.175 0.000 0.978 28 L CA -0.663 54.337 54.840 0.268 0.000 0.822 28 L CB 2.871 44.966 42.059 0.059 0.000 1.310 28 L HN 0.605 nan 8.230 nan 0.000 0.409 29 W N 1.590 123.033 121.300 0.240 0.000 3.097 29 W HA 0.362 5.013 4.660 -0.014 0.000 0.335 29 W C -0.385 176.138 176.519 0.007 0.000 1.114 29 W CA -0.312 57.102 57.345 0.115 0.000 1.231 29 W CB 1.978 31.519 29.460 0.135 0.000 1.388 29 W HN 0.324 nan 8.180 nan 0.000 0.485 30 E N 3.919 124.215 120.200 0.159 0.000 2.200 30 E HA 0.377 4.715 4.350 -0.021 0.000 0.283 30 E C -0.457 176.153 176.600 0.017 0.000 1.015 30 E CA -0.528 55.906 56.400 0.057 0.000 0.819 30 E CB 0.872 30.581 29.700 0.014 0.000 1.081 30 E HN 0.445 nan 8.360 nan 0.000 0.397 31 R N 4.512 124.923 120.500 -0.149 0.000 2.507 31 R HA 0.096 4.424 4.340 -0.021 0.000 0.298 31 R C -0.943 175.253 176.300 -0.173 0.000 1.087 31 R CA -0.201 55.738 56.100 -0.268 0.000 0.917 31 R CB 0.631 30.493 30.300 -0.730 0.000 1.173 31 R HN 0.767 nan 8.270 nan 0.000 0.472 32 E N 2.635 122.779 120.200 -0.093 0.000 2.228 32 E HA -0.239 4.098 4.350 -0.021 0.000 0.213 32 E C 0.343 176.931 176.600 -0.020 0.000 1.282 32 E CA 0.854 57.225 56.400 -0.048 0.000 0.707 32 E CB -1.085 28.584 29.700 -0.051 0.000 1.150 32 E HN 1.153 nan 8.360 nan 0.000 0.362 33 G N 0.417 109.208 108.800 -0.014 0.000 2.198 33 G HA2 -0.341 3.607 3.960 -0.021 0.000 0.260 33 G HA3 -0.341 3.607 3.960 -0.021 0.000 0.260 33 G C -0.067 174.842 174.900 0.016 0.000 1.025 33 G CA 0.955 46.055 45.100 -0.000 0.000 0.769 33 G HN 0.447 nan 8.290 nan 0.000 0.507 34 E N -1.423 118.796 120.200 0.031 0.000 2.343 34 E HA 0.597 4.935 4.350 -0.021 0.000 0.270 34 E C -0.658 176.008 176.600 0.109 0.000 0.895 34 E CA -1.024 55.434 56.400 0.096 0.000 0.767 34 E CB 2.768 32.612 29.700 0.240 0.000 1.248 34 E HN 0.075 nan 8.360 nan 0.000 0.440 35 V N 2.020 122.022 119.914 0.146 0.000 2.398 35 V HA 0.303 4.410 4.120 -0.021 0.000 0.286 35 V C -1.178 175.112 176.094 0.328 0.000 1.026 35 V CA -0.665 61.733 62.300 0.164 0.000 0.868 35 V CB 0.721 32.572 31.823 0.048 0.000 0.982 35 V HN 0.575 nan 8.190 nan 0.000 0.443 36 W N 3.370 124.659 121.300 -0.019 0.000 2.361 36 W HA 0.767 5.412 4.660 -0.024 0.000 0.314 36 W C 0.094 176.520 176.519 -0.156 0.000 1.041 36 W CA -1.113 56.135 57.345 -0.161 0.000 1.241 36 W CB 1.591 30.964 29.460 -0.144 0.000 1.279 36 W HN 0.615 nan 8.180 nan 0.000 0.436 37 A N 4.259 127.062 122.820 -0.028 0.000 2.318 37 A HA 0.847 5.154 4.320 -0.021 0.000 0.324 37 A C -1.557 176.043 177.584 0.027 0.000 1.170 37 A CA -0.493 51.589 52.037 0.075 0.000 0.810 37 A CB 0.429 19.545 19.000 0.194 0.000 1.198 37 A HN 0.383 nan 8.150 nan 0.000 0.484 38 F N 1.497 121.549 119.950 0.170 0.000 2.436 38 F HA 0.723 5.238 4.527 -0.020 0.000 0.340 38 F C -0.469 175.409 175.800 0.131 0.000 1.113 38 F CA -0.210 57.961 58.000 0.284 0.000 1.022 38 F CB 1.658 40.804 39.000 0.243 0.000 1.128 38 F HN 0.464 nan 8.300 nan 0.000 0.466 39 F N 2.524 122.775 119.950 0.502 0.000 2.603 39 F HA 0.441 4.955 4.527 -0.022 0.000 0.317 39 F C -1.767 174.249 175.800 0.360 0.000 1.066 39 F CA -2.202 56.036 58.000 0.398 0.000 0.941 39 F CB 1.433 40.687 39.000 0.423 0.000 1.291 39 F HN 0.196 nan 8.300 nan 0.000 0.472 40 P HA -0.003 nan 4.420 nan 0.000 0.216 40 P C -0.537 176.942 177.300 0.297 0.000 1.150 40 P CA 1.435 64.727 63.100 0.321 0.000 0.837 40 P CB 0.348 32.172 31.700 0.206 0.000 0.786 41 A N -2.896 119.989 122.820 0.108 0.000 2.608 41 A HA 0.593 4.900 4.320 -0.021 0.000 0.292 41 A C -3.045 174.051 177.584 -0.814 0.000 1.066 41 A CA -1.517 50.291 52.037 -0.381 0.000 0.676 41 A CB 0.263 19.073 19.000 -0.317 0.000 1.277 41 A HN -0.263 nan 8.150 nan 0.000 0.413 42 P HA 0.375 nan 4.420 nan 0.000 0.268 42 P C -0.342 176.159 177.300 -1.332 0.000 1.205 42 P CA 0.077 61.796 63.100 -2.302 0.000 0.771 42 P CB 0.745 31.034 31.700 -2.352 0.000 0.858 43 V N -1.106 118.123 119.914 -1.141 0.000 3.102 43 V HA 0.577 4.684 4.120 -0.021 0.000 0.312 43 V C -0.599 175.331 176.094 -0.272 0.000 1.135 43 V CA -1.199 60.805 62.300 -0.494 0.000 1.022 43 V CB 2.070 33.735 31.823 -0.264 0.000 1.056 43 V HN 0.250 nan 8.190 nan 0.000 0.436 44 D N 1.532 121.821 120.400 -0.185 0.000 2.339 44 D HA 0.467 5.095 4.640 -0.021 0.000 0.256 44 D C -0.655 175.568 176.300 -0.128 0.000 1.214 44 D CA 0.439 54.368 54.000 -0.119 0.000 0.877 44 D CB 0.163 40.897 40.800 -0.110 0.000 1.111 44 D HN 0.665 nan 8.370 nan 0.000 0.478 45 L N 5.568 126.707 121.223 -0.140 0.000 2.381 45 L HA 0.438 4.766 4.340 -0.021 0.000 0.268 45 L C -1.513 175.184 176.870 -0.288 0.000 0.997 45 L CA -1.671 52.999 54.840 -0.284 0.000 0.818 45 L CB 2.544 44.350 42.059 -0.423 0.000 1.310 45 L HN 0.367 nan 8.230 nan 0.000 0.416 46 P HA 0.060 nan 4.420 nan 0.000 0.257 46 P C 0.361 177.499 177.300 -0.270 0.000 1.325 46 P CA 0.474 63.340 63.100 -0.391 0.000 0.850 46 P CB 0.012 31.460 31.700 -0.421 0.000 1.324 47 Y N 0.238 120.599 120.300 0.102 0.000 2.457 47 Y HA 0.182 4.719 4.550 -0.021 0.000 0.263 47 Y C 0.834 176.772 175.900 0.063 0.000 1.164 47 Y CA -0.427 57.737 58.100 0.106 0.000 1.274 47 Y CB -0.083 38.478 38.460 0.168 0.000 1.097 47 Y HN -0.040 nan 8.280 nan 0.000 0.523 48 E N 0.223 120.525 120.200 0.169 0.000 2.586 48 E HA -0.184 4.154 4.350 -0.021 0.000 0.259 48 E C 0.816 177.345 176.600 -0.119 0.000 1.107 48 E CA 0.133 56.559 56.400 0.043 0.000 0.754 48 E CB -1.276 28.435 29.700 0.018 0.000 1.335 48 E HN 0.610 nan 8.360 nan 0.000 0.411 49 G N -0.019 108.579 108.800 -0.335 0.000 2.580 49 G HA2 0.456 4.404 3.960 -0.021 0.000 0.278 49 G HA3 0.456 4.404 3.960 -0.021 0.000 0.278 49 G C -0.445 173.957 174.900 -0.830 0.000 1.212 49 G CA -0.094 44.358 45.100 -1.080 0.000 0.939 49 G HN 0.128 nan 8.290 nan 0.000 0.513 50 V N -0.050 119.397 119.914 -0.778 0.000 2.513 50 V HA 0.612 4.719 4.120 -0.021 0.000 0.299 50 V C -1.201 174.696 176.094 -0.327 0.000 1.035 50 V CA -1.164 60.914 62.300 -0.369 0.000 0.889 50 V CB 1.299 32.986 31.823 -0.227 0.000 0.988 50 V HN 0.671 nan 8.190 nan 0.000 0.440 51 W N 4.441 125.788 121.300 0.079 0.000 2.365 51 W HA 0.664 5.310 4.660 -0.023 0.000 0.316 51 W C 0.195 176.848 176.519 0.223 0.000 1.164 51 W CA -0.076 57.397 57.345 0.213 0.000 1.204 51 W CB 1.008 30.596 29.460 0.212 0.000 1.213 51 W HN 0.586 nan 8.180 nan 0.000 0.539 52 E N 1.671 122.152 120.200 0.469 0.000 2.321 52 E HA 0.104 4.442 4.350 -0.021 0.000 0.278 52 E C -1.340 175.114 176.600 -0.243 0.000 0.902 52 E CA -0.784 55.669 56.400 0.088 0.000 0.758 52 E CB 1.535 31.167 29.700 -0.113 0.000 1.213 52 E HN 0.465 nan 8.360 nan 0.000 0.426 53 E N 2.474 122.101 120.200 -0.956 0.000 2.338 53 E HA 0.190 4.527 4.350 -0.021 0.000 0.272 53 E C -0.791 175.510 176.600 -0.499 0.000 1.029 53 E CA -0.499 55.140 56.400 -1.269 0.000 0.872 53 E CB 1.023 29.791 29.700 -1.553 0.000 1.015 53 E HN 0.239 nan 8.360 nan 0.000 0.417 54 V N 4.112 123.860 119.914 -0.278 0.000 2.508 54 V HA 0.346 4.453 4.120 -0.021 0.000 0.281 54 V C 0.838 176.921 176.094 -0.018 0.000 1.041 54 V CA 0.360 62.612 62.300 -0.080 0.000 1.016 54 V CB 0.983 32.842 31.823 0.061 0.000 0.984 54 V HN 0.776 nan 8.190 nan 0.000 0.478 55 G N 2.407 111.215 108.800 0.013 0.000 2.788 55 G HA2 0.406 4.354 3.960 -0.021 0.000 0.293 55 G HA3 0.406 4.354 3.960 -0.021 0.000 0.293 55 G C 0.165 175.195 174.900 0.217 0.000 1.305 55 G CA -0.377 44.775 45.100 0.086 0.000 1.005 55 G HN 0.549 nan 8.290 nan 0.000 0.496 56 D N -0.147 120.371 120.400 0.197 0.000 2.149 56 D HA -0.100 4.528 4.640 -0.021 0.000 0.198 56 D C 2.271 178.698 176.300 0.212 0.000 0.990 56 D CA 1.367 55.507 54.000 0.232 0.000 0.839 56 D CB 0.111 40.987 40.800 0.127 0.000 0.948 56 D HN 0.551 nan 8.370 nan 0.000 0.460 57 E N 0.837 121.110 120.200 0.123 0.000 2.110 57 E HA -0.131 4.207 4.350 -0.021 0.000 0.193 57 E C 1.608 178.259 176.600 0.086 0.000 0.988 57 E CA 0.980 57.429 56.400 0.082 0.000 0.804 57 E CB -0.186 29.536 29.700 0.037 0.000 0.745 57 E HN 0.341 nan 8.360 nan 0.000 0.458 58 D N -0.269 120.176 120.400 0.075 0.000 2.117 58 D HA -0.126 4.502 4.640 -0.021 0.000 0.198 58 D C 1.654 177.949 176.300 -0.008 0.000 0.982 58 D CA 0.806 54.817 54.000 0.018 0.000 0.828 58 D CB -0.336 40.439 40.800 -0.042 0.000 0.967 58 D HN 0.286 nan 8.370 nan 0.000 0.464 59 W N 1.514 122.861 121.300 0.079 0.000 2.355 59 W HA -0.016 4.632 4.660 -0.019 0.000 0.309 59 W C 2.525 179.130 176.519 0.144 0.000 1.206 59 W CA 0.236 57.633 57.345 0.085 0.000 1.284 59 W CB -0.583 28.925 29.460 0.079 0.000 1.145 59 W HN -0.082 nan 8.180 nan 0.000 0.502 60 L N 0.134 121.572 121.223 0.358 0.000 2.012 60 L HA -0.265 4.062 4.340 -0.021 0.000 0.210 60 L C 2.504 179.462 176.870 0.146 0.000 1.073 60 L CA 1.833 56.818 54.840 0.242 0.000 0.748 60 L CB -0.698 41.438 42.059 0.128 0.000 0.891 60 L HN -0.003 nan 8.230 nan 0.000 0.431 61 E N 0.215 120.459 120.200 0.074 0.000 2.077 61 E HA -0.217 4.120 4.350 -0.021 0.000 0.193 61 E C 2.011 178.594 176.600 -0.029 0.000 0.989 61 E CA 1.667 58.056 56.400 -0.019 0.000 0.800 61 E CB -0.130 29.549 29.700 -0.036 0.000 0.746 61 E HN 0.403 nan 8.360 nan 0.000 0.452 62 A N 0.248 123.062 122.820 -0.010 0.000 1.902 62 A HA -0.167 4.141 4.320 -0.021 0.000 0.217 62 A C 2.133 179.764 177.584 0.078 0.000 1.181 62 A CA 1.518 53.505 52.037 -0.083 0.000 0.623 62 A CB -1.267 17.600 19.000 -0.220 0.000 0.818 62 A HN 0.624 nan 8.150 nan 0.000 0.443 63 W N 1.042 122.339 121.300 -0.005 0.000 2.381 63 W HA -0.095 4.559 4.660 -0.010 0.000 0.301 63 W C 2.252 178.812 176.519 0.070 0.000 1.205 63 W CA 1.449 58.823 57.345 0.047 0.000 1.285 63 W CB -0.642 28.872 29.460 0.090 0.000 1.133 63 W HN 0.328 nan 8.180 nan 0.000 0.521 64 R N -0.213 120.416 120.500 0.215 0.000 2.091 64 R HA -0.147 4.181 4.340 -0.021 0.000 0.238 64 R C 2.355 178.777 176.300 0.205 0.000 1.136 64 R CA 1.914 58.112 56.100 0.163 0.000 0.959 64 R CB -0.467 29.819 30.300 -0.023 0.000 0.856 64 R HN 0.098 nan 8.270 nan 0.000 0.437 65 R N -0.100 120.411 120.500 0.018 0.000 2.193 65 R HA -0.125 4.203 4.340 -0.021 0.000 0.229 65 R C 1.205 177.615 176.300 0.182 0.000 1.110 65 R CA 1.308 57.406 56.100 -0.003 0.000 0.988 65 R CB -0.105 30.125 30.300 -0.117 0.000 0.871 65 R HN 0.167 nan 8.270 nan 0.000 0.458 66 D N -0.212 120.328 120.400 0.235 0.000 2.339 66 D HA 0.071 4.699 4.640 -0.021 0.000 0.217 66 D C -0.131 176.376 176.300 0.345 0.000 1.050 66 D CA 0.023 54.178 54.000 0.259 0.000 0.856 66 D CB 0.325 41.248 40.800 0.205 0.000 0.922 66 D HN -0.003 nan 8.370 nan 0.000 0.518 67 L N 1.080 122.565 121.223 0.436 0.000 2.456 67 L HA 0.170 4.498 4.340 -0.021 0.000 0.272 67 L C 0.690 177.849 176.870 0.482 0.000 1.189 67 L CA 0.372 55.483 54.840 0.453 0.000 0.846 67 L CB 0.680 42.998 42.059 0.431 0.000 1.111 67 L HN -0.150 nan 8.230 nan 0.000 0.475 68 K N 3.023 123.618 120.400 0.326 0.000 2.281 68 K HA 0.494 4.802 4.320 -0.021 0.000 0.242 68 K C -2.423 174.123 176.600 -0.089 0.000 0.971 68 K CA -1.933 54.392 56.287 0.064 0.000 0.834 68 K CB 1.381 33.940 32.500 0.097 0.000 1.181 68 K HN 0.245 nan 8.250 nan 0.000 0.435 69 P HA -0.047 nan 4.420 nan 0.000 0.265 69 P C -1.381 175.765 177.300 -0.257 0.000 1.187 69 P CA 0.075 62.972 63.100 -0.339 0.000 0.766 69 P CB 0.517 31.986 31.700 -0.384 0.000 0.820 70 A N 3.974 126.597 122.820 -0.328 0.000 2.273 70 A HA 0.450 4.758 4.320 -0.021 0.000 0.315 70 A C -0.248 177.176 177.584 -0.266 0.000 1.256 70 A CA -0.727 51.126 52.037 -0.307 0.000 0.851 70 A CB 0.076 18.790 19.000 -0.477 0.000 1.172 70 A HN 0.493 nan 8.150 nan 0.000 0.508 71 L N 1.720 122.834 121.223 -0.182 0.000 2.456 71 L HA 0.409 4.737 4.340 -0.021 0.000 0.272 71 L C 0.770 177.593 176.870 -0.078 0.000 1.189 71 L CA 0.153 54.912 54.840 -0.135 0.000 0.846 71 L CB 1.285 43.315 42.059 -0.049 0.000 1.111 71 L HN 0.829 nan 8.230 nan 0.000 0.475 72 A N 4.633 127.432 122.820 -0.034 0.000 3.307 72 A HA 0.487 4.794 4.320 -0.021 0.000 0.289 72 A C -2.534 175.116 177.584 0.110 0.000 1.138 72 A CA -1.083 50.974 52.037 0.033 0.000 0.860 72 A CB 0.184 19.193 19.000 0.014 0.000 1.318 72 A HN 0.377 nan 8.150 nan 0.000 0.551 73 P HA 0.027 nan 4.420 nan 0.000 0.263 73 P C -1.887 175.415 177.300 0.004 0.000 1.175 73 P CA -0.375 62.728 63.100 0.006 0.000 0.761 73 P CB 0.588 32.288 31.700 0.001 0.000 0.794 74 P HA 0.048 nan 4.420 nan 0.000 0.255 74 P C -0.413 176.631 177.300 -0.426 0.000 1.301 74 P CA 0.472 63.377 63.100 -0.326 0.000 0.817 74 P CB 0.106 31.532 31.700 -0.456 0.000 1.259 75 F N -0.373 119.533 119.950 -0.072 0.000 2.450 75 F HA 0.458 4.975 4.527 -0.016 0.000 0.328 75 F C 0.669 176.346 175.800 -0.205 0.000 1.068 75 F CA -1.169 56.758 58.000 -0.121 0.000 1.007 75 F CB 1.125 40.055 39.000 -0.117 0.000 1.251 75 F HN -0.365 nan 8.300 nan 0.000 0.492 76 V N 2.580 122.426 119.914 -0.113 0.000 2.531 76 V HA 0.579 4.687 4.120 -0.021 0.000 0.301 76 V C -1.258 174.637 176.094 -0.331 0.000 1.034 76 V CA -0.719 61.337 62.300 -0.407 0.000 0.865 76 V CB 1.859 33.058 31.823 -1.040 0.000 0.995 76 V HN 0.513 nan 8.190 nan 0.000 0.424 77 V N 8.235 127.966 119.914 -0.304 0.000 2.406 77 V HA 0.490 4.597 4.120 -0.021 0.000 0.272 77 V C -0.024 175.918 176.094 -0.253 0.000 1.043 77 V CA -0.255 61.895 62.300 -0.251 0.000 0.915 77 V CB 1.156 32.839 31.823 -0.233 0.000 0.988 77 V HN 0.707 nan 8.190 nan 0.000 0.466 78 L N 4.049 125.157 121.223 -0.192 0.000 2.362 78 L HA 0.802 5.130 4.340 -0.021 0.000 0.271 78 L C 0.441 177.190 176.870 -0.202 0.000 1.002 78 L CA -0.686 54.101 54.840 -0.088 0.000 0.818 78 L CB 1.925 43.935 42.059 -0.081 0.000 1.298 78 L HN 0.690 nan 8.230 nan 0.000 0.420 79 A N 2.930 125.509 122.820 -0.401 0.000 2.366 79 A HA 0.420 4.727 4.320 -0.021 0.000 0.249 79 A C -1.800 175.252 177.584 -0.887 0.000 1.084 79 A CA -1.042 50.367 52.037 -1.047 0.000 0.794 79 A CB -0.059 17.578 19.000 -2.272 0.000 1.034 79 A HN 0.641 nan 8.150 nan 0.000 0.491 80 P HA -0.148 nan 4.420 nan 0.000 0.218 80 P C 0.717 177.959 177.300 -0.096 0.000 1.146 80 P CA 1.918 64.877 63.100 -0.233 0.000 0.813 80 P CB -0.022 31.664 31.700 -0.023 0.000 0.778 81 W N -2.463 118.757 121.300 -0.133 0.000 3.290 81 W HA 0.241 4.881 4.660 -0.032 0.000 0.287 81 W C 0.196 176.717 176.519 0.004 0.000 1.288 81 W CA -0.428 56.873 57.345 -0.075 0.000 1.725 81 W CB -1.681 27.726 29.460 -0.088 0.000 1.103 81 W HN -0.020 nan 8.180 nan 0.000 0.670 82 H N 1.063 120.020 119.070 -0.188 0.000 2.562 82 H HA 0.351 4.894 4.556 -0.021 0.000 0.352 82 H C 0.220 175.582 175.328 0.057 0.000 1.125 82 H CA -0.153 55.864 56.048 -0.052 0.000 1.379 82 H CB 1.227 30.902 29.762 -0.145 0.000 1.464 82 H HN -0.206 nan 8.280 nan 0.000 0.563 83 T N 2.670 117.380 114.554 0.260 0.000 2.929 83 T HA 0.132 4.469 4.350 -0.021 0.000 0.284 83 T C -0.823 174.056 174.700 0.297 0.000 1.014 83 T CA -0.851 61.373 62.100 0.208 0.000 1.051 83 T CB 1.256 70.206 68.868 0.137 0.000 1.028 83 T HN 0.487 nan 8.240 nan 0.000 0.485 84 W N 2.209 123.518 121.300 0.014 0.000 2.900 84 W HA 0.294 4.944 4.660 -0.016 0.000 0.336 84 W C -0.581 175.937 176.519 -0.002 0.000 1.064 84 W CA -0.830 56.513 57.345 -0.005 0.000 1.237 84 W CB 1.959 31.412 29.460 -0.011 0.000 1.391 84 W HN 0.799 nan 8.180 nan 0.000 0.468 85 E N 2.730 122.563 120.200 -0.612 0.000 2.415 85 E HA 0.212 4.550 4.350 -0.021 0.000 0.197 85 E C 1.288 177.590 176.600 -0.496 0.000 1.007 85 E CA 0.044 56.177 56.400 -0.446 0.000 0.890 85 E CB -0.084 29.391 29.700 -0.375 0.000 0.891 85 E HN 0.304 nan 8.360 nan 0.000 0.496 86 G N 0.448 108.680 108.800 -0.947 0.000 2.588 86 G HA2 0.379 4.326 3.960 -0.021 0.000 0.278 86 G HA3 0.379 4.326 3.960 -0.021 0.000 0.278 86 G C 0.681 175.627 174.900 0.078 0.000 1.307 86 G CA -0.206 44.681 45.100 -0.354 0.000 1.016 86 G HN 0.225 nan 8.290 nan 0.000 0.503 87 A N -1.037 121.868 122.820 0.141 0.000 2.132 87 A HA 0.287 4.595 4.320 -0.021 0.000 0.213 87 A C 1.023 178.693 177.584 0.143 0.000 1.154 87 A CA 0.408 52.512 52.037 0.112 0.000 0.753 87 A CB -0.199 18.830 19.000 0.048 0.000 0.826 87 A HN 0.578 nan 8.150 nan 0.000 0.469 88 E N -0.066 120.285 120.200 0.253 0.000 2.437 88 E HA 0.197 4.535 4.350 -0.021 0.000 0.263 88 E C -0.357 176.270 176.600 0.044 0.000 1.030 88 E CA 0.229 56.690 56.400 0.103 0.000 0.934 88 E CB 0.332 30.072 29.700 0.066 0.000 0.943 88 E HN 0.423 nan 8.360 nan 0.000 0.444 89 I N 5.438 125.965 120.570 -0.071 0.000 2.505 89 I HA 0.091 4.249 4.170 -0.021 0.000 0.287 89 I C -1.840 174.318 176.117 0.067 0.000 1.104 89 I CA -1.789 59.500 61.300 -0.018 0.000 1.387 89 I CB 0.243 38.165 38.000 -0.129 0.000 1.404 89 I HN 0.232 nan 8.210 nan 0.000 0.528 90 P HA 0.167 nan 4.420 nan 0.000 0.276 90 P C -0.953 176.361 177.300 0.024 0.000 1.230 90 P CA -0.364 62.727 63.100 -0.014 0.000 0.776 90 P CB 1.390 33.101 31.700 0.017 0.000 0.888 91 L N 4.677 125.873 121.223 -0.045 0.000 2.377 91 L HA 0.257 4.585 4.340 -0.021 0.000 0.270 91 L C -0.343 176.459 176.870 -0.114 0.000 0.991 91 L CA -0.640 54.153 54.840 -0.078 0.000 0.851 91 L CB 1.643 43.609 42.059 -0.154 0.000 1.218 91 L HN 0.101 nan 8.230 nan 0.000 0.420 92 V N 5.477 125.336 119.914 -0.092 0.000 2.385 92 V HA 0.479 4.587 4.120 -0.021 0.000 0.269 92 V C 0.074 176.093 176.094 -0.125 0.000 1.043 92 V CA -0.299 61.932 62.300 -0.114 0.000 0.906 92 V CB 1.203 32.977 31.823 -0.082 0.000 0.995 92 V HN 0.373 nan 8.190 nan 0.000 0.467 93 I N 3.591 124.063 120.570 -0.162 0.000 2.499 93 I HA 0.348 4.506 4.170 -0.021 0.000 0.288 93 I C -0.002 176.014 176.117 -0.167 0.000 1.048 93 I CA -0.992 60.220 61.300 -0.147 0.000 1.062 93 I CB 1.920 39.835 38.000 -0.141 0.000 1.238 93 I HN 0.607 nan 8.210 nan 0.000 0.426 94 E N 8.296 128.420 120.200 -0.127 0.000 2.493 94 E HA 0.167 4.504 4.350 -0.021 0.000 0.255 94 E C -2.294 174.249 176.600 -0.095 0.000 0.999 94 E CA -0.867 55.475 56.400 -0.097 0.000 0.934 94 E CB 0.395 30.063 29.700 -0.053 0.000 0.940 94 E HN 0.213 nan 8.360 nan 0.000 0.473 95 P HA 0.152 nan 4.420 nan 0.000 0.265 95 P C -0.248 176.993 177.300 -0.097 0.000 1.193 95 P CA 0.011 63.059 63.100 -0.086 0.000 0.765 95 P CB 1.154 32.821 31.700 -0.056 0.000 0.823 103 H N 0.135 119.199 119.070 -0.010 0.000 2.462 103 H HA 0.149 4.695 4.556 -0.018 0.000 0.292 103 H C 1.178 176.515 175.328 0.015 0.000 1.049 103 H CA 0.822 56.876 56.048 0.009 0.000 1.334 103 H CB 0.082 29.858 29.762 0.024 0.000 1.404 103 H HN 0.299 nan 8.280 nan 0.000 0.544 104 H N 1.337 120.426 119.070 0.031 0.000 2.732 104 H HA -0.026 4.510 4.556 -0.034 0.000 0.351 104 H C 0.722 175.995 175.328 -0.092 0.000 1.090 104 H CA 0.152 56.162 56.048 -0.063 0.000 1.431 104 H CB 0.947 30.622 29.762 -0.145 0.000 1.447 104 H HN 0.315 nan 8.280 nan 0.000 0.582 105 E N 1.582 121.860 120.200 0.131 0.000 2.077 105 E HA -0.161 4.177 4.350 -0.021 0.000 0.193 105 E C 2.061 178.743 176.600 0.138 0.000 0.989 105 E CA 2.271 58.748 56.400 0.128 0.000 0.800 105 E CB -0.031 29.743 29.700 0.123 0.000 0.746 105 E HN 0.826 nan 8.360 nan 0.000 0.452 106 T N -2.258 112.376 114.554 0.133 0.000 2.904 106 T HA -0.083 4.254 4.350 -0.021 0.000 0.267 106 T C 1.975 176.608 174.700 -0.112 0.000 1.059 106 T CA 1.462 63.500 62.100 -0.103 0.000 1.137 106 T CB -0.562 68.077 68.868 -0.382 0.000 0.879 106 T HN 0.004 nan 8.240 nan 0.000 0.467 107 T N 1.480 115.957 114.554 -0.128 0.000 2.821 107 T HA 0.038 4.375 4.350 -0.021 0.000 0.267 107 T C 2.156 176.814 174.700 -0.069 0.000 1.046 107 T CA 0.933 62.963 62.100 -0.117 0.000 1.139 107 T CB -0.207 68.587 68.868 -0.124 0.000 0.871 107 T HN 0.385 nan 8.240 nan 0.000 0.454 108 R N 0.454 120.940 120.500 -0.023 0.000 2.083 108 R HA -0.005 4.323 4.340 -0.021 0.000 0.237 108 R C 2.446 178.758 176.300 0.020 0.000 1.137 108 R CA 1.231 57.331 56.100 0.000 0.000 0.951 108 R CB -0.586 29.727 30.300 0.021 0.000 0.851 108 R HN 0.347 nan 8.270 nan 0.000 0.434 109 L N -0.187 121.053 121.223 0.028 0.000 2.012 109 L HA -0.205 4.122 4.340 -0.021 0.000 0.210 109 L C 2.662 179.545 176.870 0.020 0.000 1.073 109 L CA 1.450 56.312 54.840 0.038 0.000 0.748 109 L CB -0.578 41.514 42.059 0.055 0.000 0.891 109 L HN 0.290 nan 8.230 nan 0.000 0.431 110 A N -0.114 122.699 122.820 -0.013 0.000 1.898 110 A HA -0.133 4.175 4.320 -0.021 0.000 0.216 110 A C 2.256 179.832 177.584 -0.014 0.000 1.181 110 A CA 1.289 53.308 52.037 -0.031 0.000 0.620 110 A CB -0.643 18.314 19.000 -0.072 0.000 0.819 110 A HN 0.346 nan 8.150 nan 0.000 0.442 111 L N -0.678 120.529 121.223 -0.026 0.000 2.046 111 L HA -0.207 4.120 4.340 -0.021 0.000 0.208 111 L C 2.608 179.591 176.870 0.188 0.000 1.077 111 L CA 1.702 56.547 54.840 0.008 0.000 0.747 111 L CB -0.421 41.596 42.059 -0.070 0.000 0.896 111 L HN 0.358 nan 8.230 nan 0.000 0.432 112 K N -0.008 120.473 120.400 0.134 0.000 2.026 112 K HA -0.143 4.165 4.320 -0.021 0.000 0.208 112 K C 2.240 178.906 176.600 0.111 0.000 1.048 112 K CA 1.411 57.771 56.287 0.121 0.000 0.929 112 K CB -0.288 32.258 32.500 0.077 0.000 0.713 112 K HN 0.274 nan 8.250 nan 0.000 0.439 113 A N 1.618 124.501 122.820 0.104 0.000 1.933 113 A HA -0.131 4.177 4.320 -0.021 0.000 0.218 113 A C 2.122 179.817 177.584 0.186 0.000 1.175 113 A CA 1.079 53.208 52.037 0.152 0.000 0.628 113 A CB -0.605 18.450 19.000 0.092 0.000 0.814 113 A HN 0.187 nan 8.150 nan 0.000 0.444 114 L N -0.765 120.535 121.223 0.127 0.000 2.012 114 L HA -0.247 4.080 4.340 -0.021 0.000 0.210 114 L C 3.081 180.039 176.870 0.147 0.000 1.073 114 L CA 1.437 56.352 54.840 0.125 0.000 0.748 114 L CB -0.572 41.541 42.059 0.089 0.000 0.891 114 L HN 0.481 nan 8.230 nan 0.000 0.431 115 A N -0.148 122.775 122.820 0.171 0.000 1.940 115 A HA -0.235 4.073 4.320 -0.021 0.000 0.219 115 A C 2.277 179.872 177.584 0.019 0.000 1.176 115 A CA 1.604 53.698 52.037 0.095 0.000 0.631 115 A CB -0.434 18.588 19.000 0.037 0.000 0.814 115 A HN 0.408 nan 8.150 nan 0.000 0.446 116 R N -1.706 118.797 120.500 0.004 0.000 2.075 116 R HA -0.008 4.320 4.340 -0.021 0.000 0.226 116 R C 1.882 178.049 176.300 -0.222 0.000 1.114 116 R CA 1.333 57.355 56.100 -0.131 0.000 0.972 116 R CB -0.327 29.858 30.300 -0.193 0.000 0.869 116 R HN 0.654 nan 8.270 nan 0.000 0.437 117 H N -0.593 118.485 119.070 0.013 0.000 2.562 117 H HA 0.102 4.645 4.556 -0.021 0.000 0.267 117 H C 0.211 175.551 175.328 0.020 0.000 0.959 117 H CA -0.040 56.015 56.048 0.012 0.000 1.204 117 H CB 0.361 30.126 29.762 0.005 0.000 1.430 117 H HN -0.010 nan 8.280 nan 0.000 0.545 118 L N 1.863 123.154 121.223 0.114 0.000 2.350 118 L HA 0.282 4.610 4.340 -0.021 0.000 0.275 118 L C -0.071 176.829 176.870 0.050 0.000 1.099 118 L CA -0.206 54.682 54.840 0.082 0.000 0.808 118 L CB 0.817 42.924 42.059 0.079 0.000 1.149 118 L HN -0.045 nan 8.230 nan 0.000 0.442 119 R N 4.040 124.567 120.500 0.045 0.000 2.740 119 R HA 0.527 4.855 4.340 -0.021 0.000 0.282 119 R C -2.466 173.852 176.300 0.029 0.000 0.969 119 R CA -1.963 54.154 56.100 0.028 0.000 0.918 119 R CB 1.031 31.346 30.300 0.025 0.000 1.175 119 R HN 0.443 nan 8.270 nan 0.000 0.464 120 P HA -0.049 nan 4.420 nan 0.000 0.262 120 P C 0.571 177.883 177.300 0.021 0.000 1.182 120 P CA 1.233 64.345 63.100 0.020 0.000 0.761 120 P CB 0.555 32.263 31.700 0.013 0.000 0.795 121 G N 1.961 110.774 108.800 0.022 0.000 2.234 121 G HA2 -0.188 3.759 3.960 -0.021 0.000 0.235 121 G HA3 -0.188 3.759 3.960 -0.021 0.000 0.235 121 G C 0.029 174.946 174.900 0.028 0.000 0.997 121 G CA -0.336 44.777 45.100 0.021 0.000 0.623 121 G HN 0.499 nan 8.290 nan 0.000 0.514 122 D N 1.572 121.995 120.400 0.038 0.000 2.414 122 D HA 0.412 5.040 4.640 -0.021 0.000 0.242 122 D C 0.590 176.930 176.300 0.067 0.000 1.129 122 D CA 0.284 54.316 54.000 0.053 0.000 0.885 122 D CB 0.718 41.555 40.800 0.062 0.000 1.198 122 D HN 0.090 nan 8.370 nan 0.000 0.437 123 K N 1.225 121.679 120.400 0.090 0.000 2.227 123 K HA 0.389 4.696 4.320 -0.021 0.000 0.280 123 K C -0.555 176.205 176.600 0.266 0.000 1.041 123 K CA -0.639 55.737 56.287 0.148 0.000 0.905 123 K CB 1.497 34.053 32.500 0.092 0.000 1.068 123 K HN 0.120 nan 8.250 nan 0.000 0.470 124 V N 3.960 124.016 119.914 0.236 0.000 2.604 124 V HA 0.322 4.430 4.120 -0.021 0.000 0.305 124 V C -0.720 175.326 176.094 -0.080 0.000 1.043 124 V CA -1.118 61.240 62.300 0.097 0.000 0.888 124 V CB 1.920 33.747 31.823 0.008 0.000 0.995 124 V HN 0.534 nan 8.190 nan 0.000 0.429 125 L N 3.955 124.921 121.223 -0.429 0.000 2.287 125 L HA 0.657 4.984 4.340 -0.021 0.000 0.287 125 L C -0.579 176.076 176.870 -0.358 0.000 1.022 125 L CA 0.057 54.489 54.840 -0.679 0.000 0.814 125 L CB 1.391 42.696 42.059 -1.257 0.000 1.217 125 L HN 0.703 nan 8.230 nan 0.000 0.420 126 D N 4.618 124.864 120.400 -0.257 0.000 2.454 126 D HA 0.237 4.864 4.640 -0.021 0.000 0.225 126 D C -1.138 175.082 176.300 -0.135 0.000 1.081 126 D CA -0.259 53.644 54.000 -0.162 0.000 0.864 126 D CB 0.743 41.479 40.800 -0.106 0.000 1.040 126 D HN 0.467 nan 8.370 nan 0.000 0.517 127 L N 4.033 125.178 121.223 -0.130 0.000 2.260 127 L HA 0.568 4.895 4.340 -0.021 0.000 0.289 127 L C 0.841 177.681 176.870 -0.050 0.000 1.057 127 L CA 0.466 55.256 54.840 -0.083 0.000 0.811 127 L CB 0.708 42.731 42.059 -0.060 0.000 1.184 127 L HN 0.634 nan 8.230 nan 0.000 0.429 128 G N 2.535 111.314 108.800 -0.035 0.000 2.452 128 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.275 128 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.275 128 G C 0.617 175.494 174.900 -0.038 0.000 1.131 128 G CA 0.356 45.437 45.100 -0.032 0.000 1.031 128 G HN 0.802 nan 8.290 nan 0.000 0.511 129 T N -0.672 113.871 114.554 -0.018 0.000 2.951 129 T HA 0.318 4.656 4.350 -0.021 0.000 0.268 129 T C 2.627 177.302 174.700 -0.042 0.000 1.073 129 T CA 2.715 64.816 62.100 0.001 0.000 1.134 129 T CB -0.558 68.380 68.868 0.116 0.000 0.884 129 T HN 2.391 nan 8.240 nan 0.000 0.479 130 G N 0.754 109.515 108.800 -0.065 0.000 2.634 130 G HA2 -0.418 3.530 3.960 -0.021 0.000 0.318 130 G HA3 -0.418 3.530 3.960 -0.021 0.000 0.318 130 G C 1.388 176.207 174.900 -0.134 0.000 1.207 130 G CA 1.765 46.809 45.100 -0.094 0.000 0.987 130 G HN 1.165 nan 8.290 nan 0.000 0.547 131 S N 1.008 116.631 115.700 -0.128 0.000 2.474 131 S HA 0.301 4.758 4.470 -0.021 0.000 0.235 131 S C 2.532 177.032 174.600 -0.167 0.000 0.997 131 S CA 1.694 59.806 58.200 -0.148 0.000 0.949 131 S CB -0.211 62.915 63.200 -0.123 0.000 0.766 131 S HN 2.852 nan 8.310 nan 0.000 0.517 132 G N 0.001 108.734 108.800 -0.112 0.000 2.176 132 G HA2 -0.316 3.632 3.960 -0.021 0.000 0.253 132 G HA3 -0.316 3.632 3.960 -0.021 0.000 0.253 132 G C 0.746 175.665 174.900 0.032 0.000 0.979 132 G CA 0.439 45.555 45.100 0.027 0.000 0.641 132 G HN 0.930 nan 8.290 nan 0.000 0.530 133 V N 0.814 120.688 119.914 -0.065 0.000 2.324 133 V HA -0.160 3.948 4.120 -0.021 0.000 0.250 133 V C 2.680 178.682 176.094 -0.152 0.000 1.060 133 V CA 2.929 65.156 62.300 -0.121 0.000 1.042 133 V CB -0.249 31.479 31.823 -0.159 0.000 0.650 133 V HN 0.547 nan 8.190 nan 0.000 0.450 134 L N -0.173 120.974 121.223 -0.126 0.000 2.109 134 L HA 0.009 4.336 4.340 -0.021 0.000 0.207 134 L C 2.801 179.606 176.870 -0.109 0.000 1.086 134 L CA 1.376 56.128 54.840 -0.146 0.000 0.760 134 L CB -0.944 41.041 42.059 -0.123 0.000 0.910 134 L HN 0.402 nan 8.230 nan 0.000 0.437 135 A N 0.517 123.305 122.820 -0.053 0.000 1.933 135 A HA -0.158 4.149 4.320 -0.021 0.000 0.218 135 A C 2.227 179.775 177.584 -0.060 0.000 1.175 135 A CA 1.418 53.414 52.037 -0.067 0.000 0.628 135 A CB -0.588 18.366 19.000 -0.075 0.000 0.814 135 A HN 0.327 nan 8.150 nan 0.000 0.444 136 I N -0.313 120.247 120.570 -0.017 0.000 2.179 136 I HA -0.268 3.889 4.170 -0.021 0.000 0.242 136 I C 2.996 179.077 176.117 -0.061 0.000 1.088 136 I CA 1.037 62.327 61.300 -0.018 0.000 1.357 136 I CB -0.367 37.632 38.000 -0.002 0.000 1.051 136 I HN 0.351 nan 8.210 nan 0.000 0.409 137 A N 0.808 123.532 122.820 -0.160 0.000 1.908 137 A HA -0.231 4.077 4.320 -0.021 0.000 0.218 137 A C 2.539 180.117 177.584 -0.011 0.000 1.181 137 A CA 2.034 53.934 52.037 -0.228 0.000 0.627 137 A CB -0.900 17.703 19.000 -0.662 0.000 0.818 137 A HN 0.455 nan 8.150 nan 0.000 0.445 138 A N -0.416 122.383 122.820 -0.035 0.000 1.908 138 A HA -0.183 4.124 4.320 -0.021 0.000 0.218 138 A C 1.964 179.564 177.584 0.026 0.000 1.181 138 A CA 1.706 53.750 52.037 0.011 0.000 0.627 138 A CB -0.457 18.529 19.000 -0.023 0.000 0.818 138 A HN 0.526 nan 8.150 nan 0.000 0.445 139 E N 0.154 120.355 120.200 0.003 0.000 2.077 139 E HA -0.163 4.174 4.350 -0.021 0.000 0.193 139 E C 1.890 178.514 176.600 0.040 0.000 0.989 139 E CA 1.013 57.418 56.400 0.009 0.000 0.800 139 E CB -0.292 29.401 29.700 -0.012 0.000 0.746 139 E HN 0.534 nan 8.360 nan 0.000 0.452 140 K N 0.531 120.973 120.400 0.070 0.000 2.147 140 K HA -0.068 4.239 4.320 -0.021 0.000 0.205 140 K C 2.140 178.805 176.600 0.107 0.000 1.049 140 K CA 0.607 56.958 56.287 0.106 0.000 0.936 140 K CB -0.125 32.485 32.500 0.184 0.000 0.722 140 K HN 0.189 nan 8.250 nan 0.000 0.446 141 L N -0.284 121.015 121.223 0.126 0.000 2.599 141 L HA 0.034 4.361 4.340 -0.021 0.000 0.230 141 L C 1.118 178.019 176.870 0.051 0.000 1.141 141 L CA 0.462 55.357 54.840 0.092 0.000 0.877 141 L CB -0.032 42.106 42.059 0.133 0.000 1.009 141 L HN 0.399 nan 8.230 nan 0.000 0.447 142 G N -0.501 108.326 108.800 0.044 0.000 2.159 142 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.227 142 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.227 142 G C 0.498 175.415 174.900 0.027 0.000 0.986 142 G CA -0.247 44.870 45.100 0.029 0.000 0.651 142 G HN 0.490 nan 8.290 nan 0.000 0.523 143 G N -0.618 108.201 108.800 0.031 0.000 2.588 143 G HA2 0.578 4.526 3.960 -0.021 0.000 0.281 143 G HA3 0.578 4.526 3.960 -0.021 0.000 0.281 143 G C -0.316 174.594 174.900 0.016 0.000 1.236 143 G CA -0.228 44.889 45.100 0.029 0.000 0.969 143 G HN 0.422 nan 8.290 nan 0.000 0.504 144 K N -0.428 119.985 120.400 0.020 0.000 2.535 144 K HA 0.607 4.915 4.320 -0.021 0.000 0.253 144 K C -0.456 176.150 176.600 0.009 0.000 0.953 144 K CA -0.247 56.044 56.287 0.006 0.000 0.863 144 K CB 1.471 33.981 32.500 0.018 0.000 1.111 144 K HN 0.658 nan 8.250 nan 0.000 0.431 145 A N 3.467 126.256 122.820 -0.052 0.000 2.337 145 A HA 0.706 5.013 4.320 -0.021 0.000 0.329 145 A C -1.611 175.867 177.584 -0.175 0.000 1.146 145 A CA -0.719 51.263 52.037 -0.093 0.000 0.800 145 A CB 0.858 19.777 19.000 -0.135 0.000 1.220 145 A HN 0.621 nan 8.150 nan 0.000 0.472 146 L N 2.205 123.334 121.223 -0.156 0.000 2.313 146 L HA 0.764 5.092 4.340 -0.021 0.000 0.283 146 L C 0.252 176.959 176.870 -0.272 0.000 1.013 146 L CA -0.031 54.653 54.840 -0.260 0.000 0.816 146 L CB 1.572 43.532 42.059 -0.166 0.000 1.236 146 L HN 0.715 nan 8.230 nan 0.000 0.419 147 G N 5.032 113.647 108.800 -0.308 0.000 2.370 147 G HA2 0.580 4.527 3.960 -0.021 0.000 0.317 147 G HA3 0.580 4.527 3.960 -0.021 0.000 0.317 147 G C -0.994 173.931 174.900 0.042 0.000 1.162 147 G CA -0.257 44.809 45.100 -0.057 0.000 0.922 147 G HN 0.879 nan 8.290 nan 0.000 0.454 148 V N -0.014 119.896 119.914 -0.006 0.000 2.715 148 V HA 0.837 4.944 4.120 -0.021 0.000 0.310 148 V C -1.098 175.005 176.094 0.014 0.000 1.054 148 V CA -1.161 61.142 62.300 0.005 0.000 0.928 148 V CB 2.321 34.127 31.823 -0.027 0.000 1.007 148 V HN 0.588 nan 8.190 nan 0.000 0.437 149 D N 2.103 122.513 120.400 0.015 0.000 2.947 149 D HA 0.360 4.988 4.640 -0.021 0.000 0.224 149 D C 0.784 177.085 176.300 0.002 0.000 1.230 149 D CA -0.349 53.651 54.000 -0.000 0.000 0.871 149 D CB 2.395 43.185 40.800 -0.016 0.000 1.671 149 D HN 0.757 nan 8.370 nan 0.000 0.507 150 I N -0.488 120.083 120.570 0.002 0.000 2.756 150 I HA 0.066 4.224 4.170 -0.021 0.000 0.262 150 I C 0.538 176.655 176.117 0.001 0.000 1.225 150 I CA 0.602 61.906 61.300 0.006 0.000 1.472 150 I CB 0.076 38.082 38.000 0.009 0.000 1.094 150 I HN 0.033 nan 8.210 nan 0.000 0.454 151 D N 3.161 123.556 120.400 -0.008 0.000 2.428 151 D HA 0.203 4.831 4.640 -0.021 0.000 0.221 151 D C -1.405 174.882 176.300 -0.022 0.000 1.123 151 D CA -2.804 51.187 54.000 -0.015 0.000 0.869 151 D CB 1.224 42.010 40.800 -0.023 0.000 1.032 151 D HN 0.088 nan 8.370 nan 0.000 0.506 152 P HA -0.150 nan 4.420 nan 0.000 0.222 152 P C 1.526 178.805 177.300 -0.035 0.000 1.147 152 P CA 0.619 63.708 63.100 -0.019 0.000 0.790 152 P CB 0.194 31.890 31.700 -0.008 0.000 0.780 153 M N -0.185 119.394 119.600 -0.035 0.000 2.279 153 M HA -0.069 4.399 4.480 -0.021 0.000 0.264 153 M C 2.116 178.377 176.300 -0.064 0.000 1.062 153 M CA 1.292 56.567 55.300 -0.043 0.000 1.099 153 M CB -1.617 30.962 32.600 -0.035 0.000 1.394 153 M HN -0.029 nan 8.290 nan 0.000 0.426 154 V N -2.738 117.130 119.914 -0.078 0.000 3.129 154 V HA -0.064 4.043 4.120 -0.021 0.000 0.259 154 V C 2.050 178.043 176.094 -0.169 0.000 1.116 154 V CA 0.742 62.975 62.300 -0.112 0.000 1.127 154 V CB -0.935 30.823 31.823 -0.108 0.000 0.742 154 V HN 0.349 nan 8.190 nan 0.000 0.474 155 L N 0.040 121.171 121.223 -0.154 0.000 2.056 155 L HA 0.018 4.346 4.340 -0.021 0.000 0.207 155 L C 0.238 176.965 176.870 -0.238 0.000 1.078 155 L CA 1.531 56.237 54.840 -0.222 0.000 0.749 155 L CB -1.950 40.042 42.059 -0.112 0.000 0.901 155 L HN 0.345 nan 8.230 nan 0.000 0.433 156 P HA -0.205 nan 4.420 nan 0.000 0.216 156 P C 1.460 178.672 177.300 -0.148 0.000 1.150 156 P CA 1.132 64.161 63.100 -0.118 0.000 0.837 156 P CB 0.080 31.737 31.700 -0.072 0.000 0.786 157 Q N 0.009 119.713 119.800 -0.161 0.000 2.119 157 Q HA -0.056 4.272 4.340 -0.021 0.000 0.201 157 Q C 2.045 177.904 176.000 -0.235 0.000 0.972 157 Q CA 1.800 57.509 55.803 -0.158 0.000 0.847 157 Q CB -1.325 27.334 28.738 -0.130 0.000 0.903 157 Q HN 0.097 nan 8.270 nan 0.000 0.433 158 A N 0.698 123.287 122.820 -0.386 0.000 1.883 158 A HA -0.208 4.099 4.320 -0.021 0.000 0.217 158 A C 1.948 179.155 177.584 -0.627 0.000 1.186 158 A CA 1.702 53.340 52.037 -0.665 0.000 0.624 158 A CB -0.595 17.689 19.000 -1.193 0.000 0.822 158 A HN 0.446 nan 8.150 nan 0.000 0.444 159 E N -0.113 119.791 120.200 -0.494 0.000 2.077 159 E HA -0.171 4.167 4.350 -0.021 0.000 0.193 159 E C 2.375 178.949 176.600 -0.044 0.000 0.989 159 E CA 1.219 57.549 56.400 -0.117 0.000 0.800 159 E CB -0.513 29.168 29.700 -0.032 0.000 0.746 159 E HN 0.598 nan 8.360 nan 0.000 0.452 160 A N 2.118 124.888 122.820 -0.084 0.000 1.902 160 A HA -0.206 4.102 4.320 -0.021 0.000 0.217 160 A C 1.961 179.521 177.584 -0.040 0.000 1.181 160 A CA 1.494 53.503 52.037 -0.047 0.000 0.623 160 A CB -0.474 18.495 19.000 -0.053 0.000 0.818 160 A HN 0.140 nan 8.150 nan 0.000 0.443 161 N N 0.517 119.174 118.700 -0.071 0.000 2.120 161 N HA -0.133 4.594 4.740 -0.021 0.000 0.188 161 N C 1.929 177.433 175.510 -0.009 0.000 1.024 161 N CA 1.647 54.664 53.050 -0.056 0.000 0.852 161 N CB -0.638 37.796 38.487 -0.089 0.000 1.003 161 N HN 0.470 nan 8.380 nan 0.000 0.424 162 A N 1.495 124.339 122.820 0.039 0.000 1.883 162 A HA -0.161 4.147 4.320 -0.021 0.000 0.217 162 A C 2.175 179.794 177.584 0.059 0.000 1.186 162 A CA 1.524 53.622 52.037 0.102 0.000 0.624 162 A CB -0.460 18.694 19.000 0.256 0.000 0.822 162 A HN 0.261 nan 8.150 nan 0.000 0.444 163 K N -1.077 119.352 120.400 0.048 0.000 2.063 163 K HA -0.190 4.118 4.320 -0.021 0.000 0.208 163 K C 2.307 178.920 176.600 0.021 0.000 1.048 163 K CA 1.619 57.926 56.287 0.034 0.000 0.928 163 K CB -0.150 32.365 32.500 0.026 0.000 0.713 163 K HN 0.311 nan 8.250 nan 0.000 0.442 164 R N 1.526 122.032 120.500 0.011 0.000 2.152 164 R HA -0.041 4.287 4.340 -0.021 0.000 0.232 164 R C 1.149 177.453 176.300 0.006 0.000 1.117 164 R CA 1.400 57.503 56.100 0.004 0.000 0.981 164 R CB -0.258 30.036 30.300 -0.011 0.000 0.870 164 R HN 0.208 nan 8.270 nan 0.000 0.451 165 N N -0.172 118.534 118.700 0.009 0.000 2.336 165 N HA 0.060 4.787 4.740 -0.021 0.000 0.189 165 N C 0.197 175.721 175.510 0.023 0.000 1.113 165 N CA 0.875 53.932 53.050 0.013 0.000 0.858 165 N CB 0.622 39.114 38.487 0.008 0.000 0.970 165 N HN 0.429 nan 8.380 nan 0.000 0.471 166 G N 1.248 110.062 108.800 0.024 0.000 2.249 166 G HA2 -0.262 3.686 3.960 -0.021 0.000 0.273 166 G HA3 -0.262 3.686 3.960 -0.021 0.000 0.273 166 G C 0.155 175.070 174.900 0.025 0.000 1.036 166 G CA 0.945 46.060 45.100 0.025 0.000 0.824 166 G HN 0.316 nan 8.290 nan 0.000 0.504 167 V N -4.620 115.310 119.914 0.027 0.000 3.102 167 V HA 0.980 5.088 4.120 -0.021 0.000 0.312 167 V C -0.246 175.863 176.094 0.024 0.000 1.135 167 V CA -1.834 60.479 62.300 0.021 0.000 1.022 167 V CB 2.259 34.092 31.823 0.016 0.000 1.056 167 V HN 0.145 nan 8.190 nan 0.000 0.436 168 R N 1.633 122.133 120.500 -0.000 0.000 2.629 168 R HA 0.496 4.824 4.340 -0.021 0.000 0.275 168 R C -2.930 173.312 176.300 -0.097 0.000 1.719 168 R CA -1.509 54.584 56.100 -0.011 0.000 1.472 168 R CB 0.801 31.103 30.300 0.003 0.000 1.237 168 R HN 0.649 nan 8.270 nan 0.000 0.589 169 P HA 0.147 nan 4.420 nan 0.000 0.272 169 P C -0.162 176.820 177.300 -0.531 0.000 1.240 169 P CA -0.516 62.337 63.100 -0.413 0.000 0.791 169 P CB 0.899 32.196 31.700 -0.672 0.000 0.978 170 R N 0.925 121.122 120.500 -0.505 0.000 2.357 170 R HA 0.437 4.765 4.340 -0.021 0.000 0.296 170 R C -1.030 174.890 176.300 -0.633 0.000 1.052 170 R CA -0.233 55.614 56.100 -0.421 0.000 0.988 170 R CB 0.008 30.115 30.300 -0.321 0.000 1.025 170 R HN 0.332 nan 8.270 nan 0.000 0.469 171 F N 4.698 124.581 119.950 -0.111 0.000 2.520 171 F HA 0.459 4.978 4.527 -0.014 0.000 0.322 171 F C -0.525 175.209 175.800 -0.111 0.000 1.103 171 F CA -1.026 56.909 58.000 -0.108 0.000 0.926 171 F CB 1.880 40.835 39.000 -0.075 0.000 1.154 171 F HN 0.312 nan 8.300 nan 0.000 0.453 172 L N 2.624 123.892 121.223 0.075 0.000 2.422 172 L HA 0.438 4.765 4.340 -0.021 0.000 0.264 172 L C -0.698 176.193 176.870 0.036 0.000 0.984 172 L CA -0.450 54.398 54.840 0.012 0.000 0.819 172 L CB 2.058 44.063 42.059 -0.091 0.000 1.330 172 L HN 0.628 nan 8.230 nan 0.000 0.410 173 E N 3.007 123.229 120.200 0.036 0.000 2.316 173 E HA 0.574 4.912 4.350 -0.021 0.000 0.275 173 E C -0.260 176.361 176.600 0.035 0.000 1.029 173 E CA 0.469 56.887 56.400 0.029 0.000 0.871 173 E CB 0.690 30.405 29.700 0.026 0.000 1.022 173 E HN 0.960 nan 8.360 nan 0.000 0.418 174 G N 2.073 110.890 108.800 0.028 0.000 2.369 174 G HA2 0.007 3.955 3.960 -0.021 0.000 0.295 174 G HA3 0.007 3.955 3.960 -0.021 0.000 0.295 174 G C -0.866 174.050 174.900 0.027 0.000 1.298 174 G CA -0.155 44.966 45.100 0.034 0.000 0.940 174 G HN 0.562 nan 8.290 nan 0.000 0.536 175 S N -1.829 113.890 115.700 0.032 0.000 2.638 175 S HA 0.598 5.055 4.470 -0.021 0.000 0.256 175 S C 1.669 176.294 174.600 0.041 0.000 1.089 175 S CA 0.412 58.628 58.200 0.027 0.000 1.020 175 S CB 0.811 64.023 63.200 0.019 0.000 1.252 175 S HN 1.436 nan 8.310 nan 0.000 0.542 176 L N 1.971 123.221 121.223 0.046 0.000 2.079 176 L HA -0.011 4.316 4.340 -0.021 0.000 0.210 176 L C 2.093 179.020 176.870 0.095 0.000 1.081 176 L CA 2.266 57.149 54.840 0.071 0.000 0.752 176 L CB -1.396 40.714 42.059 0.084 0.000 0.896 176 L HN 0.728 nan 8.230 nan 0.000 0.433 177 E N -0.132 120.114 120.200 0.077 0.000 2.085 177 E HA -0.207 4.131 4.350 -0.021 0.000 0.194 177 E C 2.164 178.833 176.600 0.114 0.000 0.994 177 E CA 1.424 57.874 56.400 0.084 0.000 0.801 177 E CB -0.683 29.052 29.700 0.057 0.000 0.743 177 E HN 0.572 nan 8.360 nan 0.000 0.453 178 A N 0.878 123.768 122.820 0.116 0.000 2.067 178 A HA 0.051 4.359 4.320 -0.021 0.000 0.219 178 A C 2.291 180.031 177.584 0.260 0.000 1.158 178 A CA 1.503 53.635 52.037 0.157 0.000 0.661 178 A CB -0.516 18.555 19.000 0.118 0.000 0.801 178 A HN 0.295 nan 8.150 nan 0.000 0.452 179 A N -0.919 122.046 122.820 0.242 0.000 2.030 179 A HA 0.249 4.557 4.320 -0.021 0.000 0.215 179 A C 1.787 179.684 177.584 0.521 0.000 1.164 179 A CA 0.803 53.058 52.037 0.364 0.000 0.697 179 A CB -0.311 18.794 19.000 0.175 0.000 0.827 179 A HN 0.328 nan 8.150 nan 0.000 0.457 180 L N 0.221 121.650 121.223 0.342 0.000 2.043 180 L HA -0.115 4.213 4.340 -0.021 0.000 0.212 180 L C -0.481 176.480 176.870 0.153 0.000 1.075 180 L CA 2.062 57.062 54.840 0.266 0.000 0.752 180 L CB -2.161 39.997 42.059 0.166 0.000 0.891 180 L HN 0.188 nan 8.230 nan 0.000 0.432 181 P HA -0.196 nan 4.420 nan 0.000 0.218 181 P C 1.346 178.477 177.300 -0.280 0.000 1.146 181 P CA 1.487 64.505 63.100 -0.136 0.000 0.820 181 P CB -0.097 31.450 31.700 -0.255 0.000 0.778 182 F N -1.878 118.080 119.950 0.013 0.000 2.727 182 F HA 0.294 4.811 4.527 -0.018 0.000 0.302 182 F C 1.886 177.457 175.800 -0.380 0.000 1.097 182 F CA -0.161 57.803 58.000 -0.061 0.000 1.330 182 F CB -0.539 38.519 39.000 0.096 0.000 1.084 182 F HN -0.167 nan 8.300 nan 0.000 0.578 183 G N 0.530 109.150 108.800 -0.301 0.000 2.525 183 G HA2 0.436 4.384 3.960 -0.021 0.000 0.287 183 G HA3 0.436 4.384 3.960 -0.021 0.000 0.287 183 G C -2.158 172.514 174.900 -0.379 0.000 1.350 183 G CA -0.939 43.707 45.100 -0.757 0.000 1.039 183 G HN -0.116 nan 8.290 nan 0.000 0.513 184 P HA 0.419 nan 4.420 nan 0.000 0.275 184 P C -1.268 175.753 177.300 -0.466 0.000 1.266 184 P CA -0.291 62.658 63.100 -0.252 0.000 0.793 184 P CB 0.774 32.440 31.700 -0.056 0.000 1.074 185 F N -0.896 119.084 119.950 0.050 0.000 2.507 185 F HA 0.247 4.763 4.527 -0.018 0.000 0.327 185 F C 1.662 177.485 175.800 0.038 0.000 1.068 185 F CA -0.354 57.670 58.000 0.040 0.000 0.965 185 F CB 1.108 40.130 39.000 0.036 0.000 1.192 185 F HN 0.213 nan 8.300 nan 0.000 0.476 186 D N 0.919 121.445 120.400 0.210 0.000 2.194 186 D HA 0.022 4.649 4.640 -0.021 0.000 0.204 186 D C -0.008 176.378 176.300 0.143 0.000 0.964 186 D CA 1.317 55.401 54.000 0.141 0.000 0.846 186 D CB 0.691 41.551 40.800 0.100 0.000 0.962 186 D HN 0.236 nan 8.370 nan 0.000 0.490 187 L N 0.514 121.828 121.223 0.151 0.000 2.482 187 L HA 0.428 4.756 4.340 -0.021 0.000 0.263 187 L C -1.884 174.983 176.870 -0.005 0.000 0.957 187 L CA -0.716 54.166 54.840 0.070 0.000 0.836 187 L CB 2.730 44.821 42.059 0.054 0.000 1.324 187 L HN -0.187 nan 8.230 nan 0.000 0.406 188 L N 5.279 126.449 121.223 -0.089 0.000 2.346 188 L HA 0.792 5.120 4.340 -0.021 0.000 0.276 188 L C -1.619 175.115 176.870 -0.227 0.000 1.006 188 L CA -0.560 54.150 54.840 -0.216 0.000 0.817 188 L CB 1.993 43.880 42.059 -0.286 0.000 1.272 188 L HN 0.510 nan 8.230 nan 0.000 0.421 189 V N 4.952 124.738 119.914 -0.213 0.000 2.540 189 V HA 0.928 5.036 4.120 -0.021 0.000 0.302 189 V C -0.693 175.298 176.094 -0.171 0.000 1.035 189 V CA 0.109 62.300 62.300 -0.182 0.000 0.873 189 V CB 1.710 33.459 31.823 -0.125 0.000 0.992 189 V HN 0.951 nan 8.190 nan 0.000 0.428 190 A N 4.984 127.722 122.820 -0.137 0.000 2.530 190 A HA 0.568 4.876 4.320 -0.021 0.000 0.279 190 A C -0.851 176.777 177.584 0.074 0.000 1.109 190 A CA -0.546 51.474 52.037 -0.029 0.000 0.763 190 A CB 0.911 19.922 19.000 0.018 0.000 1.257 190 A HN 0.762 nan 8.150 nan 0.000 0.424 191 N N 3.559 122.262 118.700 0.005 0.000 2.767 191 N HA 0.538 5.266 4.740 -0.021 0.000 0.238 191 N C -0.197 175.305 175.510 -0.014 0.000 1.083 191 N CA -0.030 53.015 53.050 -0.007 0.000 0.964 191 N CB -0.144 38.279 38.487 -0.105 0.000 1.252 191 N HN 0.654 nan 8.380 nan 0.000 0.512 192 L N 1.737 122.967 121.223 0.012 0.000 2.726 192 L HA 0.600 4.927 4.340 -0.021 0.000 0.220 192 L C -0.737 176.147 176.870 0.023 0.000 1.692 192 L CA -0.801 53.964 54.840 -0.124 0.000 2.831 192 L CB 0.094 41.886 42.059 -0.446 0.000 2.626 192 L HN 0.342 nan 8.230 nan 0.000 0.786 193 Y N -3.167 116.988 120.300 -0.242 0.000 2.624 193 Y HA 0.671 5.209 4.550 -0.020 0.000 0.334 193 Y C 0.416 176.276 175.900 -0.068 0.000 1.155 193 Y CA -0.714 57.365 58.100 -0.036 0.000 1.046 193 Y CB 0.969 39.444 38.460 0.025 0.000 1.316 193 Y HN 0.288 nan 8.280 nan 0.000 0.457 194 A N 0.921 123.885 122.820 0.241 0.000 1.892 194 A HA -0.195 4.113 4.320 -0.021 0.000 0.218 194 A C 1.554 179.185 177.584 0.079 0.000 1.188 194 A CA 2.420 54.578 52.037 0.201 0.000 0.631 194 A CB -0.791 18.325 19.000 0.192 0.000 0.822 194 A HN 0.925 nan 8.150 nan 0.000 0.447 195 E N -0.808 119.462 120.200 0.117 0.000 2.150 195 E HA -0.104 4.234 4.350 -0.021 0.000 0.193 195 E C 1.829 178.358 176.600 -0.118 0.000 0.985 195 E CA 0.911 57.351 56.400 0.067 0.000 0.814 195 E CB -0.241 29.581 29.700 0.203 0.000 0.752 195 E HN 0.505 nan 8.360 nan 0.000 0.466 196 L N 0.309 121.239 121.223 -0.488 0.000 2.072 196 L HA -0.102 4.226 4.340 -0.021 0.000 0.205 196 L C 1.849 178.491 176.870 -0.380 0.000 1.079 196 L CA 1.818 56.302 54.840 -0.594 0.000 0.752 196 L CB -0.528 40.846 42.059 -1.142 0.000 0.906 196 L HN 0.194 nan 8.230 nan 0.000 0.436 197 H N -0.087 118.849 119.070 -0.224 0.000 2.319 197 H HA -0.106 4.438 4.556 -0.020 0.000 0.297 197 H C 2.157 177.377 175.328 -0.180 0.000 1.097 197 H CA 1.544 57.535 56.048 -0.095 0.000 1.285 197 H CB -0.702 29.078 29.762 0.029 0.000 1.368 197 H HN 0.480 nan 8.280 nan 0.000 0.495 198 A N 1.145 123.963 122.820 -0.003 0.000 1.908 198 A HA -0.108 4.199 4.320 -0.021 0.000 0.218 198 A C 2.726 180.247 177.584 -0.105 0.000 1.181 198 A CA 1.978 53.989 52.037 -0.044 0.000 0.627 198 A CB -0.874 18.120 19.000 -0.009 0.000 0.818 198 A HN 0.457 nan 8.150 nan 0.000 0.445 199 A N -1.238 121.505 122.820 -0.128 0.000 1.972 199 A HA 0.050 4.358 4.320 -0.021 0.000 0.219 199 A C 1.854 179.313 177.584 -0.210 0.000 1.169 199 A CA 1.613 53.568 52.037 -0.137 0.000 0.635 199 A CB -0.324 18.605 19.000 -0.117 0.000 0.810 199 A HN 0.395 nan 8.150 nan 0.000 0.446 200 L N -1.080 119.929 121.223 -0.357 0.000 2.529 200 L HA 0.242 4.569 4.340 -0.021 0.000 0.223 200 L C 2.673 179.078 176.870 -0.774 0.000 1.113 200 L CA 0.880 55.369 54.840 -0.584 0.000 0.861 200 L CB -0.994 40.574 42.059 -0.818 0.000 1.012 200 L HN 0.377 nan 8.230 nan 0.000 0.461 201 A N 1.101 123.593 122.820 -0.547 0.000 1.915 201 A HA -0.195 4.113 4.320 -0.021 0.000 0.220 201 A C -0.166 177.412 177.584 -0.011 0.000 1.198 201 A CA 2.257 54.138 52.037 -0.261 0.000 0.647 201 A CB -1.891 17.050 19.000 -0.098 0.000 0.825 201 A HN 0.350 nan 8.150 nan 0.000 0.456 202 P HA -0.059 nan 4.420 nan 0.000 0.223 202 P C 1.370 178.698 177.300 0.046 0.000 1.151 202 P CA 1.053 64.171 63.100 0.031 0.000 0.787 202 P CB -0.058 31.637 31.700 -0.008 0.000 0.788 203 R N -1.746 118.743 120.500 -0.019 0.000 2.161 203 R HA 0.008 4.336 4.340 -0.021 0.000 0.213 203 R C 2.342 178.757 176.300 0.191 0.000 1.055 203 R CA 0.809 56.931 56.100 0.038 0.000 0.996 203 R CB -0.614 29.674 30.300 -0.020 0.000 0.901 203 R HN 0.303 nan 8.270 nan 0.000 0.456 204 Y N 0.285 120.659 120.300 0.122 0.000 2.165 204 Y HA -0.298 4.239 4.550 -0.023 0.000 0.286 204 Y C 2.686 178.788 175.900 0.336 0.000 1.155 204 Y CA 0.821 59.028 58.100 0.178 0.000 1.164 204 Y CB -0.116 38.388 38.460 0.072 0.000 0.978 204 Y HN 0.076 nan 8.280 nan 0.000 0.513 205 R N 0.763 121.573 120.500 0.516 0.000 2.091 205 R HA -0.185 4.143 4.340 -0.021 0.000 0.238 205 R C 1.838 178.208 176.300 0.117 0.000 1.136 205 R CA 1.750 57.956 56.100 0.176 0.000 0.959 205 R CB -0.074 30.196 30.300 -0.050 0.000 0.856 205 R HN 0.249 nan 8.270 nan 0.000 0.437 206 E N 0.019 120.298 120.200 0.132 0.000 2.274 206 E HA -0.097 4.241 4.350 -0.021 0.000 0.194 206 E C 1.618 178.304 176.600 0.144 0.000 0.996 206 E CA 1.055 57.516 56.400 0.101 0.000 0.840 206 E CB -0.010 29.739 29.700 0.081 0.000 0.772 206 E HN 0.471 nan 8.360 nan 0.000 0.491 207 A N 0.399 123.350 122.820 0.217 0.000 2.119 207 A HA 0.082 4.390 4.320 -0.021 0.000 0.216 207 A C 1.174 178.945 177.584 0.313 0.000 1.152 207 A CA 0.299 52.513 52.037 0.294 0.000 0.708 207 A CB 0.038 19.225 19.000 0.313 0.000 0.805 207 A HN 0.083 nan 8.150 nan 0.000 0.460 208 L N 0.505 121.865 121.223 0.229 0.000 2.334 208 L HA 0.448 4.776 4.340 -0.021 0.000 0.276 208 L C 0.143 177.078 176.870 0.108 0.000 1.014 208 L CA -1.240 53.719 54.840 0.198 0.000 0.815 208 L CB 1.987 44.178 42.059 0.220 0.000 1.268 208 L HN 0.176 nan 8.230 nan 0.000 0.428 209 V N 0.368 120.334 119.914 0.087 0.000 3.051 209 V HA 0.309 4.417 4.120 -0.021 0.000 0.306 209 V C -2.302 173.812 176.094 0.032 0.000 1.083 209 V CA -1.730 60.594 62.300 0.041 0.000 1.104 209 V CB -0.246 31.596 31.823 0.031 0.000 1.027 209 V HN 0.558 nan 8.190 nan 0.000 0.483 210 P HA 0.282 nan 4.420 nan 0.000 0.265 210 P C 0.955 178.266 177.300 0.019 0.000 1.193 210 P CA 1.720 64.820 63.100 -0.001 0.000 0.765 210 P CB 0.603 32.297 31.700 -0.009 0.000 0.823 211 G N 1.666 110.482 108.800 0.027 0.000 2.176 211 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.253 211 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.253 211 G C 0.630 175.576 174.900 0.076 0.000 0.979 211 G CA -0.123 45.005 45.100 0.048 0.000 0.641 211 G HN 0.891 nan 8.290 nan 0.000 0.530 212 G N -0.687 108.166 108.800 0.087 0.000 2.616 212 G HA2 0.577 4.525 3.960 -0.021 0.000 0.268 212 G HA3 0.577 4.525 3.960 -0.021 0.000 0.268 212 G C -0.083 174.910 174.900 0.154 0.000 1.213 212 G CA -0.476 44.694 45.100 0.117 0.000 0.926 212 G HN 0.348 nan 8.290 nan 0.000 0.523 213 R N -0.789 119.792 120.500 0.135 0.000 2.670 213 R HA 0.663 4.990 4.340 -0.021 0.000 0.289 213 R C -0.723 175.593 176.300 0.027 0.000 0.965 213 R CA -0.786 55.367 56.100 0.090 0.000 0.899 213 R CB 1.895 32.225 30.300 0.050 0.000 1.173 213 R HN 0.645 nan 8.270 nan 0.000 0.456 214 A N 3.812 126.606 122.820 -0.043 0.000 2.319 214 A HA 0.641 4.948 4.320 -0.021 0.000 0.310 214 A C -0.751 176.693 177.584 -0.233 0.000 1.152 214 A CA -0.681 51.224 52.037 -0.219 0.000 0.783 214 A CB 0.841 19.571 19.000 -0.450 0.000 1.184 214 A HN 0.551 nan 8.150 nan 0.000 0.474 215 L N 3.593 124.660 121.223 -0.260 0.000 2.316 215 L HA 0.441 4.769 4.340 -0.021 0.000 0.280 215 L C -1.294 175.430 176.870 -0.243 0.000 1.006 215 L CA -0.747 53.955 54.840 -0.230 0.000 0.836 215 L CB 1.260 43.212 42.059 -0.178 0.000 1.221 215 L HN 0.438 nan 8.230 nan 0.000 0.418 216 L N 2.991 124.064 121.223 -0.250 0.000 2.325 216 L HA 0.674 5.002 4.340 -0.021 0.000 0.281 216 L C 0.220 176.990 176.870 -0.166 0.000 1.004 216 L CA 0.214 54.825 54.840 -0.381 0.000 0.823 216 L CB 1.559 43.206 42.059 -0.687 0.000 1.236 216 L HN 0.526 nan 8.230 nan 0.000 0.415 217 T N 0.678 115.235 114.554 0.006 0.000 2.669 217 T HA 0.645 4.982 4.350 -0.021 0.000 0.283 217 T C 0.544 175.392 174.700 0.248 0.000 1.019 217 T CA 0.175 62.344 62.100 0.116 0.000 1.039 217 T CB 1.459 70.354 68.868 0.044 0.000 1.374 217 T HN 0.890 nan 8.240 nan 0.000 0.523 218 G N 0.799 109.717 108.800 0.196 0.000 2.136 218 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.242 218 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.242 218 G C 0.049 175.269 174.900 0.534 0.000 0.989 218 G CA 0.318 45.563 45.100 0.241 0.000 0.682 218 G HN 0.755 nan 8.290 nan 0.000 0.522 219 I N 1.223 122.090 120.570 0.496 0.000 2.312 219 I HA 0.295 4.453 4.170 -0.021 0.000 0.291 219 I C 0.566 176.859 176.117 0.293 0.000 1.031 219 I CA -1.145 60.382 61.300 0.377 0.000 1.293 219 I CB 0.970 39.126 38.000 0.260 0.000 1.403 219 I HN -0.106 nan 8.210 nan 0.000 0.484 220 L N 7.769 129.049 121.223 0.096 0.000 2.456 220 L HA 0.086 4.414 4.340 -0.021 0.000 0.272 220 L C 1.562 178.381 176.870 -0.085 0.000 1.189 220 L CA 0.493 55.208 54.840 -0.208 0.000 0.846 220 L CB 0.166 42.073 42.059 -0.254 0.000 1.111 220 L HN 0.557 nan 8.230 nan 0.000 0.475 221 K N 1.383 121.707 120.400 -0.127 0.000 2.059 221 K HA -0.227 4.080 4.320 -0.021 0.000 0.212 221 K C 1.123 177.702 176.600 -0.034 0.000 1.050 221 K CA 2.031 58.285 56.287 -0.056 0.000 0.927 221 K CB -0.098 32.360 32.500 -0.070 0.000 0.714 221 K HN 0.810 nan 8.250 nan 0.000 0.447 222 D N 0.062 120.429 120.400 -0.055 0.000 2.371 222 D HA -0.132 4.495 4.640 -0.021 0.000 0.221 222 D C 1.210 177.508 176.300 -0.003 0.000 0.986 222 D CA 0.837 54.820 54.000 -0.028 0.000 0.899 222 D CB -0.060 40.717 40.800 -0.038 0.000 0.902 222 D HN 0.134 nan 8.370 nan 0.000 0.530 223 R N -0.376 120.130 120.500 0.009 0.000 2.362 223 R HA 0.420 4.748 4.340 -0.021 0.000 0.227 223 R C 2.068 178.406 176.300 0.064 0.000 0.905 223 R CA 0.475 56.601 56.100 0.044 0.000 1.067 223 R CB 0.362 30.702 30.300 0.067 0.000 1.078 223 R HN 0.153 nan 8.270 nan 0.000 0.516 224 A N 2.346 125.200 122.820 0.056 0.000 1.908 224 A HA -0.081 4.226 4.320 -0.021 0.000 0.218 224 A C -0.543 177.082 177.584 0.068 0.000 1.181 224 A CA 1.223 53.303 52.037 0.070 0.000 0.627 224 A CB -1.168 17.866 19.000 0.057 0.000 0.818 224 A HN 0.108 nan 8.150 nan 0.000 0.445 225 P HA -0.174 nan 4.420 nan 0.000 0.216 225 P C 1.375 178.705 177.300 0.050 0.000 1.150 225 P CA 0.979 64.108 63.100 0.048 0.000 0.843 225 P CB -0.190 31.530 31.700 0.034 0.000 0.787 226 L N -1.583 119.670 121.223 0.050 0.000 2.046 226 L HA -0.149 4.178 4.340 -0.021 0.000 0.208 226 L C 2.314 179.211 176.870 0.045 0.000 1.077 226 L CA 1.368 56.236 54.840 0.046 0.000 0.747 226 L CB -1.185 40.905 42.059 0.052 0.000 0.896 226 L HN -0.101 nan 8.230 nan 0.000 0.432 227 V N -0.371 119.581 119.914 0.064 0.000 2.323 227 V HA -0.195 3.912 4.120 -0.021 0.000 0.244 227 V C 2.604 178.719 176.094 0.035 0.000 1.041 227 V CA 1.446 63.777 62.300 0.051 0.000 1.025 227 V CB -0.659 31.218 31.823 0.089 0.000 0.656 227 V HN 0.383 nan 8.190 nan 0.000 0.451 228 R N 0.127 120.686 120.500 0.099 0.000 2.096 228 R HA -0.256 4.071 4.340 -0.021 0.000 0.240 228 R C 2.396 178.738 176.300 0.070 0.000 1.139 228 R CA 2.100 58.281 56.100 0.135 0.000 0.952 228 R CB -0.423 29.953 30.300 0.126 0.000 0.854 228 R HN 0.665 nan 8.270 nan 0.000 0.436 229 E N 0.557 120.785 120.200 0.047 0.000 2.051 229 E HA -0.181 4.157 4.350 -0.021 0.000 0.192 229 E C 1.990 178.598 176.600 0.013 0.000 0.991 229 E CA 1.194 57.613 56.400 0.033 0.000 0.799 229 E CB -0.040 29.677 29.700 0.028 0.000 0.748 229 E HN 0.362 nan 8.360 nan 0.000 0.449 230 A N 0.896 123.711 122.820 -0.007 0.000 1.898 230 A HA -0.159 4.149 4.320 -0.021 0.000 0.216 230 A C 2.170 179.729 177.584 -0.040 0.000 1.181 230 A CA 1.469 53.491 52.037 -0.025 0.000 0.620 230 A CB -0.347 18.630 19.000 -0.039 0.000 0.819 230 A HN 0.281 nan 8.150 nan 0.000 0.442 231 M N -0.452 119.070 119.600 -0.129 0.000 2.132 231 M HA -0.046 4.421 4.480 -0.021 0.000 0.263 231 M C 2.521 178.832 176.300 0.018 0.000 1.065 231 M CA 1.457 56.619 55.300 -0.231 0.000 1.122 231 M CB -1.522 30.502 32.600 -0.960 0.000 1.365 231 M HN 0.479 nan 8.290 nan 0.000 0.411 232 A N 0.439 123.281 122.820 0.038 0.000 1.908 232 A HA -0.045 4.263 4.320 -0.021 0.000 0.218 232 A C 2.425 180.050 177.584 0.068 0.000 1.181 232 A CA 2.030 54.121 52.037 0.090 0.000 0.627 232 A CB -1.503 17.548 19.000 0.084 0.000 0.818 232 A HN 0.511 nan 8.150 nan 0.000 0.445 233 G N -0.679 108.149 108.800 0.047 0.000 2.450 233 G HA2 0.024 3.972 3.960 -0.021 0.000 0.220 233 G HA3 0.024 3.972 3.960 -0.021 0.000 0.220 233 G C 1.445 176.367 174.900 0.037 0.000 1.130 233 G CA 1.219 46.339 45.100 0.033 0.000 0.760 233 G HN 0.920 nan 8.290 nan 0.000 0.557 234 A N -0.474 122.393 122.820 0.078 0.000 2.251 234 A HA 0.489 4.796 4.320 -0.021 0.000 0.209 234 A C 1.891 179.461 177.584 -0.023 0.000 1.187 234 A CA 1.184 53.270 52.037 0.081 0.000 0.823 234 A CB -0.399 18.735 19.000 0.223 0.000 0.846 234 A HN 1.601 nan 8.150 nan 0.000 0.486 235 G N -1.788 107.012 108.800 0.000 0.000 2.132 235 G HA2 -0.240 3.708 3.960 -0.021 0.000 0.234 235 G HA3 -0.240 3.708 3.960 -0.021 0.000 0.234 235 G C -0.059 174.768 174.900 -0.122 0.000 0.989 235 G CA 0.017 45.072 45.100 -0.076 0.000 0.676 235 G HN 0.306 nan 8.290 nan 0.000 0.522 236 F N 0.879 120.832 119.950 0.006 0.000 2.382 236 F HA 0.617 5.133 4.527 -0.019 0.000 0.331 236 F C 1.341 177.220 175.800 0.132 0.000 1.121 236 F CA -0.258 57.774 58.000 0.052 0.000 1.183 236 F CB 0.840 39.816 39.000 -0.040 0.000 1.207 236 F HN 0.288 nan 8.300 nan 0.000 0.555 237 R N 2.435 123.161 120.500 0.376 0.000 2.460 237 R HA 0.562 4.889 4.340 -0.021 0.000 0.303 237 R C -3.112 173.375 176.300 0.311 0.000 0.968 237 R CA -2.135 54.135 56.100 0.282 0.000 0.889 237 R CB 0.916 31.309 30.300 0.154 0.000 1.123 237 R HN 0.197 nan 8.270 nan 0.000 0.455 238 P HA 0.084 nan 4.420 nan 0.000 0.276 238 P C -0.264 176.977 177.300 -0.098 0.000 1.230 238 P CA -0.341 62.690 63.100 -0.114 0.000 0.776 238 P CB 1.139 32.786 31.700 -0.089 0.000 0.888 239 L N 1.255 122.367 121.223 -0.185 0.000 2.526 239 L HA 0.319 4.647 4.340 -0.021 0.000 0.210 239 L C 1.141 177.985 176.870 -0.043 0.000 1.048 239 L CA 0.475 55.285 54.840 -0.052 0.000 0.852 239 L CB 0.196 42.276 42.059 0.034 0.000 1.128 239 L HN 0.444 nan 8.230 nan 0.000 0.482 240 E N 0.326 120.458 120.200 -0.113 0.000 2.372 240 E HA 0.377 4.715 4.350 -0.021 0.000 0.279 240 E C -1.517 175.012 176.600 -0.119 0.000 0.946 240 E CA -0.563 55.805 56.400 -0.054 0.000 0.769 240 E CB 2.280 32.023 29.700 0.072 0.000 1.230 240 E HN 0.037 nan 8.360 nan 0.000 0.442 241 E N 0.921 121.081 120.200 -0.067 0.000 2.317 241 E HA 0.745 5.083 4.350 -0.021 0.000 0.270 241 E C -1.476 175.117 176.600 -0.012 0.000 0.885 241 E CA -1.146 55.220 56.400 -0.057 0.000 0.760 241 E CB 2.234 31.905 29.700 -0.048 0.000 1.227 241 E HN 0.586 nan 8.360 nan 0.000 0.434 242 A N 1.116 123.939 122.820 0.006 0.000 2.587 242 A HA 0.898 5.206 4.320 -0.021 0.000 0.293 242 A C -1.615 176.001 177.584 0.053 0.000 1.087 242 A CA -0.406 51.649 52.037 0.029 0.000 0.692 242 A CB 1.866 20.888 19.000 0.035 0.000 1.291 242 A HN 0.597 nan 8.150 nan 0.000 0.407 243 A N 0.322 123.179 122.820 0.063 0.000 2.515 243 A HA 0.879 5.186 4.320 -0.021 0.000 0.296 243 A C -0.827 176.820 177.584 0.104 0.000 1.094 243 A CA -0.335 51.758 52.037 0.093 0.000 0.718 243 A CB 1.580 20.622 19.000 0.070 0.000 1.307 243 A HN 0.979 nan 8.150 nan 0.000 0.408 244 E N 0.639 120.932 120.200 0.155 0.000 2.304 244 E HA 0.493 4.830 4.350 -0.021 0.000 0.277 244 E C 0.514 177.238 176.600 0.207 0.000 0.898 244 E CA 0.119 56.609 56.400 0.150 0.000 0.764 244 E CB 1.539 31.323 29.700 0.141 0.000 1.216 244 E HN 2.107 nan 8.360 nan 0.000 0.419 245 G N 3.964 112.848 108.800 0.140 0.000 2.596 245 G HA2 -0.331 3.616 3.960 -0.021 0.000 0.295 245 G HA3 -0.331 3.616 3.960 -0.021 0.000 0.295 245 G C 0.459 175.383 174.900 0.040 0.000 1.240 245 G CA 0.474 45.647 45.100 0.121 0.000 0.985 245 G HN 0.631 nan 8.290 nan 0.000 0.555 246 E N 0.512 120.648 120.200 -0.106 0.000 2.476 246 E HA 0.159 4.497 4.350 -0.021 0.000 0.191 246 E C 0.112 176.433 176.600 -0.464 0.000 1.064 246 E CA 0.241 56.432 56.400 -0.349 0.000 0.866 246 E CB 0.070 29.455 29.700 -0.524 0.000 0.952 246 E HN 0.409 nan 8.360 nan 0.000 0.492 247 W N 0.589 121.925 121.300 0.061 0.000 2.551 247 W HA 0.391 5.043 4.660 -0.014 0.000 0.330 247 W C 0.134 176.692 176.519 0.065 0.000 1.063 247 W CA -0.988 56.407 57.345 0.083 0.000 1.222 247 W CB 1.327 30.864 29.460 0.127 0.000 1.349 247 W HN -0.287 nan 8.180 nan 0.000 0.536 248 V N 2.647 122.746 119.914 0.308 0.000 2.864 248 V HA 0.781 4.888 4.120 -0.021 0.000 0.314 248 V C -1.574 174.615 176.094 0.158 0.000 1.073 248 V CA -1.384 61.023 62.300 0.179 0.000 0.956 248 V CB 1.736 33.621 31.823 0.103 0.000 1.023 248 V HN 0.597 nan 8.190 nan 0.000 0.435 249 L N 4.225 125.499 121.223 0.085 0.000 2.341 249 L HA 0.728 5.056 4.340 -0.021 0.000 0.278 249 L C -1.365 175.489 176.870 -0.027 0.000 1.005 249 L CA -0.621 54.236 54.840 0.028 0.000 0.818 249 L CB 1.578 43.645 42.059 0.013 0.000 1.259 249 L HN 0.793 nan 8.230 nan 0.000 0.418 250 L N 5.337 126.519 121.223 -0.068 0.000 2.333 250 L HA 0.787 5.114 4.340 -0.021 0.000 0.280 250 L C -0.298 176.397 176.870 -0.291 0.000 1.004 250 L CA -0.581 54.152 54.840 -0.179 0.000 0.820 250 L CB 1.815 43.847 42.059 -0.046 0.000 1.247 250 L HN 0.716 nan 8.230 nan 0.000 0.416 251 A N 3.299 125.842 122.820 -0.462 0.000 2.318 251 A HA 0.809 5.116 4.320 -0.021 0.000 0.324 251 A C -1.536 175.686 177.584 -0.605 0.000 1.170 251 A CA -0.295 51.461 52.037 -0.469 0.000 0.810 251 A CB 0.647 19.337 19.000 -0.515 0.000 1.198 251 A HN 0.589 nan 8.150 nan 0.000 0.484 252 Y N 0.451 120.621 120.300 -0.217 0.000 2.499 252 Y HA 0.604 5.141 4.550 -0.022 0.000 0.347 252 Y C 0.834 176.762 175.900 0.048 0.000 0.987 252 Y CA -0.377 57.682 58.100 -0.069 0.000 1.044 252 Y CB 2.596 40.962 38.460 -0.156 0.000 1.245 252 Y HN 0.843 nan 8.280 nan 0.000 0.461 253 G N 1.494 110.484 108.800 0.317 0.000 2.400 253 G HA2 0.629 4.576 3.960 -0.021 0.000 0.333 253 G HA3 0.629 4.576 3.960 -0.021 0.000 0.333 253 G C -1.191 173.907 174.900 0.329 0.000 1.143 253 G CA -0.639 44.620 45.100 0.266 0.000 0.914 253 G HN 0.564 nan 8.290 nan 0.000 0.480 254 R N 0.000 120.618 120.500 0.196 0.000 2.786 254 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 254 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 254 R CB 0.000 30.305 30.300 0.009 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535