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 3cjt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHAETTRLA 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 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.458 55.300 0.264 0.000 0.988 1 M CB 0.000 32.815 32.600 0.358 0.000 1.302 2 W N 1.373 122.889 121.300 0.359 0.000 2.689 2 W HA 0.744 5.404 4.660 -0.001 0.000 0.340 2 W C -0.930 175.862 176.519 0.456 0.000 1.060 2 W CA -0.482 57.096 57.345 0.388 0.000 1.218 2 W CB 1.691 31.352 29.460 0.335 0.000 1.410 2 W HN 0.378 nan 8.180 nan 0.000 0.528 3 V N 3.967 124.158 119.914 0.462 0.000 2.656 3 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 3 V C -1.965 174.086 176.094 -0.071 0.000 1.051 3 V CA -1.012 61.303 62.300 0.024 0.000 0.893 3 V CB 1.593 33.100 31.823 -0.525 0.000 0.999 3 V HN 0.407 nan 8.190 nan 0.000 0.426 4 Y N 6.692 126.693 120.300 -0.499 0.000 2.369 4 Y HA 0.610 5.159 4.550 -0.001 0.000 0.337 4 Y C 0.391 175.914 175.900 -0.629 0.000 0.961 4 Y CA -0.664 56.884 58.100 -0.920 0.000 1.186 4 Y CB 0.884 38.601 38.460 -1.239 0.000 1.139 4 Y HN 0.629 nan 8.280 nan 0.000 0.494 5 R N 6.664 126.640 120.500 -0.873 0.000 2.221 5 R HA 0.538 4.878 4.340 -0.001 0.000 0.327 5 R C -1.455 174.458 176.300 -0.645 0.000 1.033 5 R CA -0.527 55.105 56.100 -0.779 0.000 0.887 5 R CB 0.777 30.584 30.300 -0.822 0.000 1.057 5 R HN 0.626 nan 8.270 nan 0.000 0.455 6 L N 2.718 123.688 121.223 -0.421 0.000 2.362 6 L HA 0.396 4.736 4.340 -0.001 0.000 0.275 6 L C 0.057 176.829 176.870 -0.163 0.000 0.998 6 L CA -0.717 53.935 54.840 -0.314 0.000 0.820 6 L CB 1.905 43.818 42.059 -0.244 0.000 1.270 6 L HN 0.374 nan 8.230 nan 0.000 0.415 7 K N 2.468 122.785 120.400 -0.139 0.000 2.447 7 K HA 0.482 4.801 4.320 -0.001 0.000 0.281 7 K C 0.169 176.735 176.600 -0.056 0.000 1.031 7 K CA 0.832 57.070 56.287 -0.081 0.000 1.019 7 K CB 0.323 32.780 32.500 -0.072 0.000 0.918 7 K HN 0.859 nan 8.250 nan 0.000 0.476 8 G N 1.714 110.491 108.800 -0.038 0.000 2.355 8 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.619 8 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.619 8 G C -0.611 174.279 174.900 -0.016 0.000 1.337 8 G CA -0.479 44.606 45.100 -0.025 0.000 0.993 8 G HN 0.675 nan 8.290 nan 0.000 0.599 9 T N -1.108 113.441 114.554 -0.008 0.000 2.927 9 T HA 0.637 4.987 4.350 -0.001 0.000 0.281 9 T C 1.884 176.590 174.700 0.010 0.000 0.998 9 T CA -0.145 61.956 62.100 0.002 0.000 1.019 9 T CB 1.542 70.412 68.868 0.003 0.000 1.061 9 T HN 0.760 nan 8.240 nan 0.000 0.518 10 L N 0.163 121.401 121.223 0.026 0.000 2.081 10 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 10 L C 3.020 179.905 176.870 0.024 0.000 1.080 10 L CA 1.840 56.702 54.840 0.036 0.000 0.754 10 L CB -0.529 41.565 42.059 0.059 0.000 0.893 10 L HN 0.895 nan 8.230 nan 0.000 0.433 11 E N 0.299 120.510 120.200 0.018 0.000 2.028 11 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 11 E C 2.232 178.836 176.600 0.007 0.000 0.988 11 E CA 1.159 57.566 56.400 0.012 0.000 0.799 11 E CB -0.027 29.679 29.700 0.010 0.000 0.755 11 E HN 0.448 nan 8.360 nan 0.000 0.447 12 A N 0.995 123.817 122.820 0.003 0.000 1.972 12 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 12 A C 2.024 179.605 177.584 -0.005 0.000 1.169 12 A CA 0.963 52.999 52.037 -0.001 0.000 0.635 12 A CB -0.365 18.633 19.000 -0.005 0.000 0.810 12 A HN 0.328 nan 8.150 nan 0.000 0.446 13 L N -0.623 120.594 121.223 -0.009 0.000 2.653 13 L HA 0.038 4.378 4.340 -0.001 0.000 0.231 13 L C 1.577 178.431 176.870 -0.026 0.000 1.153 13 L CA 0.286 55.111 54.840 -0.025 0.000 0.933 13 L CB -0.207 41.830 42.059 -0.036 0.000 1.175 13 L HN 0.332 nan 8.230 nan 0.000 0.473 14 D N 1.798 122.195 120.400 -0.006 0.000 2.191 14 D HA -0.211 4.429 4.640 -0.001 0.000 0.190 14 D C -0.551 175.748 176.300 -0.002 0.000 1.007 14 D CA 1.951 55.953 54.000 0.004 0.000 0.865 14 D CB -0.454 40.352 40.800 0.009 0.000 0.929 14 D HN 0.173 nan 8.370 nan 0.000 0.447 15 P HA -0.025 nan 4.420 nan 0.000 0.218 15 P C 1.653 178.938 177.300 -0.025 0.000 1.149 15 P CA 1.101 64.202 63.100 0.001 0.000 0.817 15 P CB -0.282 31.427 31.700 0.016 0.000 0.785 16 I N -5.191 115.309 120.570 -0.117 0.000 3.603 16 I HA 0.042 4.211 4.170 -0.001 0.000 0.297 16 I C 1.663 177.600 176.117 -0.300 0.000 1.269 16 I CA 0.429 61.514 61.300 -0.358 0.000 1.361 16 I CB -0.594 36.976 38.000 -0.718 0.000 1.063 16 I HN -0.203 nan 8.210 nan 0.000 0.448 17 L N 1.382 122.550 121.223 -0.092 0.000 2.017 17 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 17 L C -0.073 176.913 176.870 0.192 0.000 1.073 17 L CA 1.526 56.389 54.840 0.039 0.000 0.745 17 L CB -2.282 39.842 42.059 0.109 0.000 0.894 17 L HN 0.255 nan 8.230 nan 0.000 0.432 18 P HA -0.113 nan 4.420 nan 0.000 0.218 18 P C 1.629 179.063 177.300 0.224 0.000 1.149 18 P CA 1.600 64.824 63.100 0.208 0.000 0.817 18 P CB -0.198 31.564 31.700 0.102 0.000 0.785 19 G N -0.071 108.833 108.800 0.172 0.000 2.442 19 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.219 19 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.219 19 G C 1.474 176.556 174.900 0.304 0.000 1.141 19 G CA 0.536 45.798 45.100 0.270 0.000 0.763 19 G HN 0.228 nan 8.290 nan 0.000 0.554 20 L N -0.881 120.447 121.223 0.175 0.000 2.017 20 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 20 L C 2.717 179.625 176.870 0.063 0.000 1.073 20 L CA 1.016 55.955 54.840 0.165 0.000 0.745 20 L CB -0.492 41.554 42.059 -0.022 0.000 0.894 20 L HN 0.158 nan 8.230 nan 0.000 0.432 21 F N 0.326 120.309 119.950 0.056 0.000 2.102 21 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 21 F C 2.413 178.252 175.800 0.065 0.000 1.105 21 F CA 1.349 59.358 58.000 0.015 0.000 1.239 21 F CB -0.489 38.514 39.000 0.004 0.000 0.991 21 F HN 0.110 nan 8.300 nan 0.000 0.474 22 D N -0.170 120.397 120.400 0.278 0.000 2.221 22 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 22 D C 2.356 178.771 176.300 0.191 0.000 0.982 22 D CA 1.376 55.493 54.000 0.195 0.000 0.857 22 D CB -0.744 40.154 40.800 0.164 0.000 0.934 22 D HN 0.369 nan 8.370 nan 0.000 0.475 23 G N -0.851 108.098 108.800 0.248 0.000 2.813 23 G HA2 0.226 4.186 3.960 -0.001 0.000 0.209 23 G HA3 0.226 4.186 3.960 -0.001 0.000 0.209 23 G C 1.164 176.293 174.900 0.382 0.000 1.150 23 G CA 0.595 45.869 45.100 0.291 0.000 0.785 23 G HN 0.461 nan 8.290 nan 0.000 0.535 24 G N -1.661 107.306 108.800 0.280 0.000 2.205 24 G HA2 0.197 4.157 3.960 -0.001 0.000 0.180 24 G HA3 0.197 4.157 3.960 -0.001 0.000 0.180 24 G C 0.432 175.268 174.900 -0.106 0.000 1.004 24 G CA 0.034 45.261 45.100 0.211 0.000 0.670 24 G HN 1.170 nan 8.290 nan 0.000 0.496 25 A N 0.410 122.897 122.820 -0.556 0.000 2.477 25 A HA 0.649 4.969 4.320 -0.001 0.000 0.246 25 A C 1.400 178.722 177.584 -0.436 0.000 1.078 25 A CA 0.315 51.709 52.037 -1.073 0.000 0.770 25 A CB 0.320 18.526 19.000 -1.325 0.000 1.011 25 A HN 0.228 nan 8.150 nan 0.000 0.494 26 R N 1.202 121.544 120.500 -0.263 0.000 2.312 26 R HA 0.256 4.596 4.340 -0.001 0.000 0.205 26 R C 0.693 177.040 176.300 0.079 0.000 0.904 26 R CA 0.807 56.907 56.100 -0.001 0.000 1.052 26 R CB 0.036 30.361 30.300 0.042 0.000 1.014 26 R HN 1.108 nan 8.270 nan 0.000 0.503 27 G N 0.031 108.803 108.800 -0.046 0.000 2.361 27 G HA2 0.312 4.272 3.960 -0.001 0.000 0.299 27 G HA3 0.312 4.272 3.960 -0.001 0.000 0.299 27 G C -1.702 173.246 174.900 0.080 0.000 1.544 27 G CA -0.925 44.233 45.100 0.096 0.000 0.860 27 G HN -0.021 nan 8.290 nan 0.000 0.610 28 L N -0.311 121.012 121.223 0.168 0.000 2.354 28 L HA 0.810 5.150 4.340 -0.001 0.000 0.269 28 L C -1.103 175.987 176.870 0.367 0.000 1.005 28 L CA -0.913 54.058 54.840 0.219 0.000 0.819 28 L CB 2.611 44.745 42.059 0.125 0.000 1.311 28 L HN 0.625 nan 8.230 nan 0.000 0.423 29 W N 2.908 124.319 121.300 0.185 0.000 2.756 29 W HA 0.346 5.005 4.660 -0.001 0.000 0.333 29 W C -0.660 175.899 176.519 0.067 0.000 1.025 29 W CA -1.153 56.267 57.345 0.126 0.000 1.246 29 W CB 1.327 30.908 29.460 0.202 0.000 1.358 29 W HN 0.519 nan 8.180 nan 0.000 0.444 30 E N 6.075 126.453 120.200 0.298 0.000 2.257 30 E HA 0.293 4.643 4.350 -0.001 0.000 0.278 30 E C 0.094 176.608 176.600 -0.143 0.000 1.049 30 E CA 0.132 56.569 56.400 0.063 0.000 0.876 30 E CB 0.644 30.395 29.700 0.086 0.000 1.035 30 E HN 0.496 nan 8.360 nan 0.000 0.419 31 R N 2.850 123.153 120.500 -0.329 0.000 3.029 31 R HA 0.266 4.605 4.340 -0.001 0.000 0.239 31 R C -0.430 175.740 176.300 -0.217 0.000 1.351 31 R CA -1.002 54.824 56.100 -0.457 0.000 1.052 31 R CB 0.485 30.226 30.300 -0.931 0.000 1.354 31 R HN 0.499 nan 8.270 nan 0.000 0.499 32 E N 1.590 121.673 120.200 -0.195 0.000 2.070 32 E HA -0.021 4.328 4.350 -0.001 0.000 0.249 32 E C 0.409 176.971 176.600 -0.063 0.000 1.247 32 E CA 0.802 57.142 56.400 -0.100 0.000 1.009 32 E CB -0.473 29.176 29.700 -0.086 0.000 1.093 32 E HN 0.918 nan 8.360 nan 0.000 0.443 33 G N 2.722 111.493 108.800 -0.049 0.000 2.136 33 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 33 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 33 G C -0.012 174.874 174.900 -0.024 0.000 0.989 33 G CA 0.171 45.253 45.100 -0.031 0.000 0.682 33 G HN 0.494 nan 8.290 nan 0.000 0.522 34 E N -1.549 118.638 120.200 -0.021 0.000 2.413 34 E HA 0.586 4.936 4.350 -0.001 0.000 0.277 34 E C -0.992 175.629 176.600 0.035 0.000 0.958 34 E CA -0.999 55.412 56.400 0.017 0.000 0.779 34 E CB 2.765 32.530 29.700 0.108 0.000 1.278 34 E HN 0.140 nan 8.360 nan 0.000 0.456 35 V N 1.565 121.512 119.914 0.055 0.000 2.417 35 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 35 V C -1.242 174.949 176.094 0.161 0.000 1.024 35 V CA -0.701 61.654 62.300 0.091 0.000 0.861 35 V CB 0.789 32.635 31.823 0.039 0.000 0.985 35 V HN 0.571 nan 8.190 nan 0.000 0.436 36 W N 3.490 124.686 121.300 -0.175 0.000 2.314 36 W HA 0.730 5.390 4.660 -0.001 0.000 0.310 36 W C 0.222 176.598 176.519 -0.238 0.000 1.075 36 W CA -0.811 56.369 57.345 -0.276 0.000 1.253 36 W CB 1.449 30.704 29.460 -0.341 0.000 1.238 36 W HN 0.624 nan 8.180 nan 0.000 0.440 37 A N 4.696 127.458 122.820 -0.097 0.000 2.288 37 A HA 0.768 5.088 4.320 -0.001 0.000 0.320 37 A C -1.386 176.162 177.584 -0.059 0.000 1.217 37 A CA -0.527 51.492 52.037 -0.028 0.000 0.840 37 A CB 0.161 19.232 19.000 0.119 0.000 1.179 37 A HN 0.417 nan 8.150 nan 0.000 0.504 38 F N 1.832 121.814 119.950 0.054 0.000 2.420 38 F HA 0.668 5.195 4.527 -0.001 0.000 0.342 38 F C -0.425 175.348 175.800 -0.045 0.000 1.113 38 F CA -0.005 58.103 58.000 0.180 0.000 1.059 38 F CB 1.368 40.468 39.000 0.167 0.000 1.128 38 F HN 0.458 nan 8.300 nan 0.000 0.475 39 F N 3.284 123.502 119.950 0.446 0.000 2.588 39 F HA 0.393 4.920 4.527 -0.001 0.000 0.310 39 F C -1.705 174.315 175.800 0.366 0.000 1.082 39 F CA -2.106 56.108 58.000 0.357 0.000 0.929 39 F CB 1.649 40.894 39.000 0.408 0.000 1.254 39 F HN 0.189 nan 8.300 nan 0.000 0.455 40 P HA 0.014 nan 4.420 nan 0.000 0.220 40 P C -0.239 177.275 177.300 0.358 0.000 1.148 40 P CA 1.080 64.386 63.100 0.343 0.000 0.803 40 P CB 0.546 32.376 31.700 0.216 0.000 0.782 41 A N -0.815 122.122 122.820 0.196 0.000 2.594 41 A HA 0.644 4.964 4.320 -0.001 0.000 0.295 41 A C -3.005 174.159 177.584 -0.700 0.000 1.071 41 A CA -1.682 50.204 52.037 -0.251 0.000 0.685 41 A CB 0.925 19.799 19.000 -0.210 0.000 1.285 41 A HN -0.194 nan 8.150 nan 0.000 0.405 42 P HA 0.430 nan 4.420 nan 0.000 0.275 42 P C -0.274 176.230 177.300 -1.327 0.000 1.228 42 P CA 0.049 61.845 63.100 -2.173 0.000 0.786 42 P CB 1.112 31.325 31.700 -2.478 0.000 0.927 43 V N -1.246 117.966 119.914 -1.170 0.000 3.074 43 V HA 0.538 4.658 4.120 -0.001 0.000 0.314 43 V C -0.516 175.385 176.094 -0.322 0.000 1.117 43 V CA -1.019 60.968 62.300 -0.522 0.000 1.014 43 V CB 2.141 33.803 31.823 -0.269 0.000 1.057 43 V HN 0.261 nan 8.190 nan 0.000 0.438 44 D N 2.796 123.066 120.400 -0.215 0.000 2.325 44 D HA 0.543 5.182 4.640 -0.001 0.000 0.251 44 D C -0.523 175.701 176.300 -0.128 0.000 1.196 44 D CA 0.469 54.391 54.000 -0.130 0.000 0.866 44 D CB 1.425 42.152 40.800 -0.122 0.000 1.101 44 D HN 0.497 nan 8.370 nan 0.000 0.476 45 L N 3.865 125.012 121.223 -0.127 0.000 2.362 45 L HA 0.336 4.676 4.340 -0.001 0.000 0.271 45 L C -1.391 175.324 176.870 -0.259 0.000 1.002 45 L CA -1.601 53.088 54.840 -0.252 0.000 0.818 45 L CB 2.488 44.310 42.059 -0.395 0.000 1.298 45 L HN 0.188 nan 8.230 nan 0.000 0.420 46 P HA 0.023 nan 4.420 nan 0.000 0.253 46 P C 0.500 177.620 177.300 -0.299 0.000 1.260 46 P CA 0.600 63.460 63.100 -0.400 0.000 0.800 46 P CB 0.075 31.505 31.700 -0.451 0.000 1.162 47 Y N 1.212 121.578 120.300 0.112 0.000 2.466 47 Y HA 0.059 4.609 4.550 -0.001 0.000 0.272 47 Y C 1.023 176.977 175.900 0.090 0.000 1.169 47 Y CA -0.124 58.052 58.100 0.126 0.000 1.285 47 Y CB -0.199 38.377 38.460 0.192 0.000 1.078 47 Y HN 0.078 nan 8.280 nan 0.000 0.523 48 E N -0.127 120.192 120.200 0.198 0.000 2.320 48 E HA -0.172 4.178 4.350 -0.001 0.000 0.234 48 E C 0.084 176.625 176.600 -0.099 0.000 1.183 48 E CA 0.265 56.702 56.400 0.062 0.000 0.713 48 E CB -1.816 27.901 29.700 0.028 0.000 1.226 48 E HN 0.461 nan 8.360 nan 0.000 0.382 49 G N -0.346 108.253 108.800 -0.336 0.000 2.568 49 G HA2 0.611 4.571 3.960 -0.001 0.000 0.293 49 G HA3 0.611 4.571 3.960 -0.001 0.000 0.293 49 G C -0.411 174.010 174.900 -0.798 0.000 1.347 49 G CA -0.218 44.314 45.100 -0.947 0.000 1.039 49 G HN 0.228 nan 8.290 nan 0.000 0.523 50 V N -0.507 118.909 119.914 -0.829 0.000 2.604 50 V HA 0.400 4.520 4.120 -0.001 0.000 0.305 50 V C -1.084 174.770 176.094 -0.401 0.000 1.043 50 V CA -0.609 61.437 62.300 -0.422 0.000 0.888 50 V CB 1.789 33.456 31.823 -0.260 0.000 0.995 50 V HN 0.693 nan 8.190 nan 0.000 0.429 51 W N 2.443 123.766 121.300 0.040 0.000 2.315 51 W HA 0.619 5.278 4.660 -0.001 0.000 0.316 51 W C 0.365 176.979 176.519 0.159 0.000 1.211 51 W CA 0.039 57.488 57.345 0.174 0.000 1.201 51 W CB 0.883 30.462 29.460 0.197 0.000 1.184 51 W HN 0.530 nan 8.180 nan 0.000 0.544 52 E N 2.003 122.472 120.200 0.448 0.000 2.321 52 E HA 0.128 4.477 4.350 -0.001 0.000 0.278 52 E C -1.505 175.004 176.600 -0.151 0.000 0.902 52 E CA -0.748 55.708 56.400 0.092 0.000 0.758 52 E CB 1.730 31.344 29.700 -0.143 0.000 1.213 52 E HN 0.488 nan 8.360 nan 0.000 0.426 53 E N 2.706 122.550 120.200 -0.594 0.000 2.227 53 E HA 0.361 4.711 4.350 -0.001 0.000 0.282 53 E C -0.667 175.706 176.600 -0.380 0.000 1.015 53 E CA -0.727 55.068 56.400 -1.008 0.000 0.823 53 E CB 1.307 30.267 29.700 -1.233 0.000 1.081 53 E HN 0.335 nan 8.360 nan 0.000 0.396 54 V N 1.167 120.952 119.914 -0.215 0.000 2.881 54 V HA 0.782 4.902 4.120 -0.001 0.000 0.316 54 V C 0.484 176.601 176.094 0.038 0.000 1.070 54 V CA -0.718 61.603 62.300 0.035 0.000 0.976 54 V CB 1.543 33.535 31.823 0.282 0.000 1.038 54 V HN 0.697 nan 8.190 nan 0.000 0.446 55 G N 0.692 109.544 108.800 0.087 0.000 2.483 55 G HA2 0.419 4.378 3.960 -0.001 0.000 0.248 55 G HA3 0.419 4.378 3.960 -0.001 0.000 0.248 55 G C -0.796 174.158 174.900 0.089 0.000 1.248 55 G CA -0.278 44.854 45.100 0.055 0.000 0.838 55 G HN 0.841 nan 8.290 nan 0.000 0.566 56 D N 0.482 120.905 120.400 0.038 0.000 2.441 56 D HA 0.259 4.899 4.640 -0.001 0.000 0.221 56 D C 0.347 176.584 176.300 -0.104 0.000 1.156 56 D CA 0.038 54.057 54.000 0.032 0.000 0.896 56 D CB 1.304 42.133 40.800 0.049 0.000 1.028 56 D HN 0.528 nan 8.370 nan 0.000 0.509 57 E N 1.203 121.228 120.200 -0.292 0.000 2.283 57 E HA 0.132 4.481 4.350 -0.001 0.000 0.271 57 E C -0.635 175.608 176.600 -0.594 0.000 1.031 57 E CA -0.790 55.251 56.400 -0.598 0.000 0.868 57 E CB 0.928 29.973 29.700 -1.092 0.000 1.094 57 E HN 0.045 nan 8.360 nan 0.000 0.401 58 D N 3.989 124.151 120.400 -0.396 0.000 2.453 58 D HA 0.039 4.679 4.640 -0.001 0.000 0.223 58 D C -0.120 176.048 176.300 -0.219 0.000 1.183 58 D CA -0.179 53.691 54.000 -0.218 0.000 0.933 58 D CB -0.141 40.594 40.800 -0.108 0.000 1.038 58 D HN 0.525 nan 8.370 nan 0.000 0.513 59 W N 3.016 124.309 121.300 -0.012 0.000 2.363 59 W HA -0.110 4.550 4.660 -0.001 0.000 0.296 59 W C 2.207 178.742 176.519 0.027 0.000 1.212 59 W CA 0.117 57.459 57.345 -0.006 0.000 1.260 59 W CB -0.248 29.177 29.460 -0.058 0.000 1.131 59 W HN 0.375 nan 8.180 nan 0.000 0.530 60 L N 0.123 121.461 121.223 0.192 0.000 2.012 60 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 60 L C 2.601 179.551 176.870 0.134 0.000 1.073 60 L CA 1.886 56.804 54.840 0.130 0.000 0.748 60 L CB -0.965 41.110 42.059 0.026 0.000 0.891 60 L HN 0.109 nan 8.230 nan 0.000 0.431 61 E N 0.502 120.733 120.200 0.051 0.000 2.051 61 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 61 E C 2.173 178.794 176.600 0.035 0.000 0.991 61 E CA 1.345 57.754 56.400 0.015 0.000 0.799 61 E CB 0.009 29.694 29.700 -0.026 0.000 0.748 61 E HN 0.448 nan 8.360 nan 0.000 0.449 62 A N 0.665 123.508 122.820 0.038 0.000 1.933 62 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 62 A C 1.882 179.553 177.584 0.145 0.000 1.175 62 A CA 1.464 53.533 52.037 0.053 0.000 0.628 62 A CB -1.209 17.791 19.000 0.000 0.000 0.814 62 A HN 0.681 nan 8.150 nan 0.000 0.444 63 W N 0.544 121.870 121.300 0.043 0.000 2.381 63 W HA -0.100 4.559 4.660 -0.001 0.000 0.301 63 W C 2.368 178.914 176.519 0.045 0.000 1.205 63 W CA 1.704 59.076 57.345 0.044 0.000 1.285 63 W CB -0.139 29.337 29.460 0.027 0.000 1.133 63 W HN 0.197 nan 8.180 nan 0.000 0.521 64 R N 0.223 120.708 120.500 -0.026 0.000 2.083 64 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 64 R C 2.318 178.579 176.300 -0.066 0.000 1.137 64 R CA 2.294 58.284 56.100 -0.183 0.000 0.951 64 R CB -0.616 29.592 30.300 -0.153 0.000 0.851 64 R HN 0.342 nan 8.270 nan 0.000 0.434 65 R N 0.415 120.902 120.500 -0.021 0.000 2.115 65 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 65 R C 1.071 177.363 176.300 -0.012 0.000 1.111 65 R CA 1.794 57.897 56.100 0.006 0.000 0.976 65 R CB -0.216 30.090 30.300 0.009 0.000 0.870 65 R HN 0.090 nan 8.270 nan 0.000 0.445 66 D N 0.539 120.909 120.400 -0.051 0.000 2.323 66 D HA 0.002 4.642 4.640 -0.001 0.000 0.209 66 D C 0.254 176.490 176.300 -0.108 0.000 0.973 66 D CA 0.389 54.358 54.000 -0.052 0.000 0.874 66 D CB 0.121 40.910 40.800 -0.018 0.000 0.930 66 D HN 0.122 nan 8.370 nan 0.000 0.521 67 L N 1.857 122.946 121.223 -0.223 0.000 2.363 67 L HA 0.216 4.556 4.340 -0.001 0.000 0.286 67 L C -0.324 176.591 176.870 0.074 0.000 1.106 67 L CA 0.236 54.934 54.840 -0.237 0.000 0.859 67 L CB 0.021 41.706 42.059 -0.624 0.000 1.223 67 L HN -0.305 nan 8.230 nan 0.000 0.446 68 K N 5.783 126.239 120.400 0.093 0.000 2.208 68 K HA 0.567 4.886 4.320 -0.001 0.000 0.247 68 K C -2.380 174.249 176.600 0.047 0.000 0.953 68 K CA -1.800 54.510 56.287 0.039 0.000 0.837 68 K CB 1.321 33.834 32.500 0.023 0.000 1.131 68 K HN 0.364 nan 8.250 nan 0.000 0.431 69 P HA -0.054 nan 4.420 nan 0.000 0.263 69 P C -1.447 175.721 177.300 -0.221 0.000 1.175 69 P CA 0.156 63.074 63.100 -0.303 0.000 0.761 69 P CB 0.557 32.007 31.700 -0.417 0.000 0.794 70 A N 4.586 127.215 122.820 -0.319 0.000 2.273 70 A HA 0.398 4.717 4.320 -0.001 0.000 0.320 70 A C -0.255 177.150 177.584 -0.300 0.000 1.358 70 A CA -0.651 51.182 52.037 -0.339 0.000 0.910 70 A CB -0.206 18.420 19.000 -0.624 0.000 1.159 70 A HN 0.523 nan 8.150 nan 0.000 0.526 71 L N 2.270 123.367 121.223 -0.211 0.000 2.360 71 L HA 0.464 4.804 4.340 -0.001 0.000 0.276 71 L C 0.616 177.428 176.870 -0.096 0.000 1.121 71 L CA 0.071 54.813 54.840 -0.164 0.000 0.845 71 L CB 1.399 43.416 42.059 -0.069 0.000 1.143 71 L HN 0.783 nan 8.230 nan 0.000 0.452 72 A N 5.921 128.708 122.820 -0.056 0.000 2.984 72 A HA 0.519 4.839 4.320 -0.001 0.000 0.320 72 A C -2.544 175.065 177.584 0.043 0.000 1.142 72 A CA -1.255 50.788 52.037 0.009 0.000 0.772 72 A CB 0.299 19.316 19.000 0.029 0.000 1.195 72 A HN 0.377 nan 8.150 nan 0.000 0.459 73 P HA 0.050 nan 4.420 nan 0.000 0.261 73 P C -1.878 175.348 177.300 -0.123 0.000 1.173 73 P CA -0.389 62.669 63.100 -0.070 0.000 0.760 73 P CB 0.581 32.254 31.700 -0.045 0.000 0.783 74 P HA 0.090 nan 4.420 nan 0.000 0.257 74 P C -0.444 176.578 177.300 -0.463 0.000 1.281 74 P CA 0.306 63.163 63.100 -0.406 0.000 0.826 74 P CB 0.199 31.598 31.700 -0.501 0.000 1.237 75 F N -0.368 119.528 119.950 -0.090 0.000 2.408 75 F HA 0.465 4.991 4.527 -0.001 0.000 0.325 75 F C 0.641 176.305 175.800 -0.226 0.000 1.082 75 F CA -1.234 56.683 58.000 -0.139 0.000 1.032 75 F CB 1.295 40.215 39.000 -0.134 0.000 1.259 75 F HN -0.361 nan 8.300 nan 0.000 0.503 76 V N 2.801 122.640 119.914 -0.126 0.000 2.588 76 V HA 0.599 4.718 4.120 -0.001 0.000 0.304 76 V C -1.226 174.665 176.094 -0.339 0.000 1.042 76 V CA -0.717 61.328 62.300 -0.425 0.000 0.877 76 V CB 1.929 33.115 31.823 -1.063 0.000 0.996 76 V HN 0.524 nan 8.190 nan 0.000 0.425 77 V N 8.073 127.787 119.914 -0.333 0.000 2.383 77 V HA 0.515 4.635 4.120 -0.001 0.000 0.275 77 V C -0.106 175.842 176.094 -0.244 0.000 1.036 77 V CA -0.378 61.757 62.300 -0.276 0.000 0.889 77 V CB 1.109 32.760 31.823 -0.287 0.000 0.985 77 V HN 0.698 nan 8.190 nan 0.000 0.459 78 L N 4.014 125.129 121.223 -0.179 0.000 2.362 78 L HA 0.827 5.167 4.340 -0.001 0.000 0.271 78 L C 0.441 177.176 176.870 -0.225 0.000 1.002 78 L CA -0.697 54.103 54.840 -0.068 0.000 0.818 78 L CB 1.897 43.907 42.059 -0.082 0.000 1.298 78 L HN 0.696 nan 8.230 nan 0.000 0.420 79 A N 3.146 125.645 122.820 -0.536 0.000 2.351 79 A HA 0.465 4.785 4.320 -0.001 0.000 0.257 79 A C -1.794 175.216 177.584 -0.956 0.000 1.087 79 A CA -1.147 50.226 52.037 -1.107 0.000 0.798 79 A CB 0.101 17.783 19.000 -2.197 0.000 1.033 79 A HN 0.635 nan 8.150 nan 0.000 0.488 80 P HA -0.164 nan 4.420 nan 0.000 0.217 80 P C 0.847 178.090 177.300 -0.095 0.000 1.148 80 P CA 2.017 64.978 63.100 -0.231 0.000 0.828 80 P CB -0.037 31.664 31.700 0.001 0.000 0.783 81 W N -2.312 118.956 121.300 -0.054 0.000 3.139 81 W HA 0.172 4.832 4.660 -0.000 0.000 0.260 81 W C 0.526 177.084 176.519 0.066 0.000 1.312 81 W CA -0.330 57.013 57.345 -0.004 0.000 1.606 81 W CB -1.834 27.619 29.460 -0.012 0.000 1.118 81 W HN -0.014 nan 8.180 nan 0.000 0.675 82 H N 1.337 120.245 119.070 -0.271 0.000 2.690 82 H HA 0.263 4.819 4.556 -0.001 0.000 0.365 82 H C 0.667 176.013 175.328 0.030 0.000 1.142 82 H CA 0.647 56.628 56.048 -0.111 0.000 1.417 82 H CB 1.012 30.651 29.762 -0.205 0.000 1.446 82 H HN -0.078 nan 8.280 nan 0.000 0.599 83 T N 0.279 114.970 114.554 0.229 0.000 2.912 83 T HA 0.295 4.645 4.350 -0.001 0.000 0.288 83 T C -0.931 173.920 174.700 0.252 0.000 1.030 83 T CA -1.045 61.165 62.100 0.183 0.000 1.020 83 T CB 1.860 70.800 68.868 0.120 0.000 1.056 83 T HN 0.637 nan 8.240 nan 0.000 0.480 84 W N 2.783 124.076 121.300 -0.012 0.000 3.259 84 W HA 0.313 4.972 4.660 -0.001 0.000 0.331 84 W C -0.444 176.063 176.519 -0.020 0.000 1.144 84 W CA -0.819 56.507 57.345 -0.031 0.000 1.227 84 W CB 2.368 31.805 29.460 -0.039 0.000 1.371 84 W HN 1.029 nan 8.180 nan 0.000 0.491 85 E N 2.831 122.706 120.200 -0.542 0.000 2.447 85 E HA 0.255 4.605 4.350 -0.001 0.000 0.204 85 E C 1.107 177.503 176.600 -0.341 0.000 0.977 85 E CA 0.191 56.387 56.400 -0.340 0.000 0.950 85 E CB 0.073 29.609 29.700 -0.274 0.000 0.975 85 E HN 0.267 nan 8.360 nan 0.000 0.496 86 G N 0.441 108.848 108.800 -0.656 0.000 2.712 86 G HA2 0.267 4.227 3.960 -0.001 0.000 0.258 86 G HA3 0.267 4.227 3.960 -0.001 0.000 0.258 86 G C 0.722 175.713 174.900 0.150 0.000 1.241 86 G CA -0.106 44.912 45.100 -0.137 0.000 0.923 86 G HN 0.343 nan 8.290 nan 0.000 0.548 87 A N -0.807 122.101 122.820 0.146 0.000 2.238 87 A HA 0.314 4.634 4.320 -0.001 0.000 0.210 87 A C 1.016 178.667 177.584 0.112 0.000 1.179 87 A CA 0.268 52.368 52.037 0.105 0.000 0.827 87 A CB -0.168 18.858 19.000 0.043 0.000 0.856 87 A HN 0.618 nan 8.150 nan 0.000 0.488 88 E N -0.072 120.233 120.200 0.175 0.000 2.508 88 E HA 0.077 4.427 4.350 -0.001 0.000 0.266 88 E C -0.369 176.243 176.600 0.019 0.000 1.010 88 E CA 0.460 56.895 56.400 0.059 0.000 0.955 88 E CB 0.203 29.924 29.700 0.036 0.000 0.946 88 E HN 0.452 nan 8.360 nan 0.000 0.454 89 I N 5.578 126.119 120.570 -0.048 0.000 2.517 89 I HA 0.079 4.249 4.170 -0.001 0.000 0.285 89 I C -1.871 174.294 176.117 0.079 0.000 1.106 89 I CA -1.676 59.641 61.300 0.028 0.000 1.402 89 I CB 0.200 38.219 38.000 0.032 0.000 1.399 89 I HN 0.259 nan 8.210 nan 0.000 0.535 90 P HA 0.260 nan 4.420 nan 0.000 0.281 90 P C -0.987 176.307 177.300 -0.009 0.000 1.252 90 P CA -0.144 62.937 63.100 -0.031 0.000 0.778 90 P CB 0.850 32.544 31.700 -0.010 0.000 0.895 91 L N 3.521 124.699 121.223 -0.075 0.000 2.372 91 L HA 0.390 4.730 4.340 -0.001 0.000 0.274 91 L C -0.249 176.545 176.870 -0.126 0.000 0.988 91 L CA -1.115 53.661 54.840 -0.107 0.000 0.833 91 L CB 2.132 44.075 42.059 -0.193 0.000 1.236 91 L HN 0.055 nan 8.230 nan 0.000 0.410 92 V N 4.918 124.773 119.914 -0.099 0.000 2.364 92 V HA 0.429 4.549 4.120 -0.001 0.000 0.272 92 V C 0.097 176.125 176.094 -0.111 0.000 1.036 92 V CA -0.235 61.999 62.300 -0.110 0.000 0.880 92 V CB 1.413 33.187 31.823 -0.081 0.000 0.991 92 V HN 0.432 nan 8.190 nan 0.000 0.460 93 I N 3.564 124.050 120.570 -0.139 0.000 2.478 93 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 93 I C -0.038 176.006 176.117 -0.120 0.000 1.042 93 I CA -0.846 60.385 61.300 -0.115 0.000 1.067 93 I CB 1.927 39.856 38.000 -0.117 0.000 1.233 93 I HN 0.600 nan 8.210 nan 0.000 0.431 94 E N 8.669 128.826 120.200 -0.072 0.000 2.351 94 E HA 0.204 4.553 4.350 -0.001 0.000 0.266 94 E C -2.315 174.300 176.600 0.025 0.000 1.031 94 E CA -1.212 55.179 56.400 -0.014 0.000 0.911 94 E CB 0.595 30.311 29.700 0.028 0.000 0.986 94 E HN 0.191 nan 8.360 nan 0.000 0.446 95 P HA 0.203 nan 4.420 nan 0.000 0.274 95 P C -0.310 177.070 177.300 0.133 0.000 1.291 95 P CA -0.019 63.165 63.100 0.141 0.000 0.815 95 P CB 1.295 33.174 31.700 0.297 0.000 0.897 96 G N 1.984 110.812 108.800 0.047 0.000 3.265 96 G HA2 0.348 4.308 3.960 -0.001 0.000 0.171 96 G HA3 0.348 4.308 3.960 -0.001 0.000 0.171 96 G C -0.128 174.766 174.900 -0.011 0.000 1.110 96 G CA -0.599 44.508 45.100 0.013 0.000 0.855 96 G HN 0.309 nan 8.290 nan 0.000 0.658 97 M N 1.446 121.034 119.600 -0.019 0.000 2.738 97 M HA 0.539 5.018 4.480 -0.001 0.000 0.295 97 M C 0.040 176.337 176.300 -0.005 0.000 1.266 97 M CA -0.028 55.261 55.300 -0.017 0.000 0.985 97 M CB 0.749 33.333 32.600 -0.027 0.000 1.365 97 M HN 0.414 nan 8.290 nan 0.000 0.492 98 A N 0.403 123.221 122.820 -0.003 0.000 2.408 98 A HA 0.600 4.920 4.320 -0.001 0.000 0.295 98 A C -1.099 176.509 177.584 0.040 0.000 1.040 98 A CA -0.615 51.433 52.037 0.018 0.000 0.707 98 A CB 0.893 19.878 19.000 -0.025 0.000 1.235 98 A HN 0.316 nan 8.150 nan 0.000 0.418 99 F N 2.325 122.253 119.950 -0.038 0.000 2.602 99 F HA 0.389 4.915 4.527 -0.001 0.000 0.367 99 F C 1.355 177.124 175.800 -0.051 0.000 1.126 99 F CA 2.035 60.013 58.000 -0.037 0.000 1.321 99 F CB 0.766 39.743 39.000 -0.038 0.000 1.094 99 F HN 1.381 nan 8.300 nan 0.000 0.594 100 G N 2.628 111.234 108.800 -0.323 0.000 2.181 100 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.152 100 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.152 100 G C 0.615 175.401 174.900 -0.190 0.000 1.026 100 G CA 0.211 45.208 45.100 -0.171 0.000 0.699 100 G HN 1.114 nan 8.290 nan 0.000 0.497 101 T N -2.700 111.714 114.554 -0.233 0.000 3.007 101 T HA 0.358 4.708 4.350 -0.001 0.000 0.270 101 T C 2.436 177.069 174.700 -0.112 0.000 1.107 101 T CA 2.084 64.125 62.100 -0.099 0.000 1.118 101 T CB 0.104 68.979 68.868 0.012 0.000 0.889 101 T HN 2.243 nan 8.240 nan 0.000 0.506 102 G N 0.630 109.302 108.800 -0.214 0.000 2.213 102 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 102 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 102 G C 0.336 174.990 174.900 -0.410 0.000 0.992 102 G CA 0.163 45.075 45.100 -0.314 0.000 0.632 102 G HN 0.662 nan 8.290 nan 0.000 0.511 103 H N 1.046 120.010 119.070 -0.175 0.000 2.537 103 H HA 0.674 5.229 4.556 -0.001 0.000 0.295 103 H C 1.096 176.341 175.328 -0.139 0.000 1.054 103 H CA 0.780 56.750 56.048 -0.130 0.000 1.156 103 H CB 0.506 30.209 29.762 -0.097 0.000 1.468 103 H HN 0.693 nan 8.280 nan 0.000 0.551 104 A N 0.133 122.874 122.820 -0.131 0.000 2.330 104 A HA 0.252 4.572 4.320 -0.001 0.000 0.327 104 A C 0.914 178.427 177.584 -0.118 0.000 1.155 104 A CA -0.664 51.302 52.037 -0.119 0.000 0.803 104 A CB 1.042 19.948 19.000 -0.157 0.000 1.208 104 A HN 0.431 nan 8.150 nan 0.000 0.477 105 E N 0.667 120.807 120.200 -0.101 0.000 2.114 105 E HA -0.246 4.104 4.350 -0.001 0.000 0.199 105 E C 1.965 178.471 176.600 -0.157 0.000 1.008 105 E CA 2.396 58.746 56.400 -0.082 0.000 0.810 105 E CB -0.141 29.588 29.700 0.049 0.000 0.739 105 E HN 0.936 nan 8.360 nan 0.000 0.456 106 T N -1.857 112.489 114.554 -0.347 0.000 2.812 106 T HA -0.109 4.241 4.350 -0.001 0.000 0.264 106 T C 2.072 176.698 174.700 -0.123 0.000 1.042 106 T CA 1.518 63.451 62.100 -0.278 0.000 1.140 106 T CB -0.690 67.891 68.868 -0.478 0.000 0.870 106 T HN -0.004 nan 8.240 nan 0.000 0.445 107 T N 2.038 116.537 114.554 -0.093 0.000 2.665 107 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 107 T C 2.182 176.832 174.700 -0.083 0.000 1.035 107 T CA 1.452 63.510 62.100 -0.069 0.000 1.151 107 T CB -0.288 68.524 68.868 -0.093 0.000 0.862 107 T HN 0.450 nan 8.240 nan 0.000 0.438 108 R N 0.481 120.929 120.500 -0.087 0.000 2.075 108 R HA 0.075 4.415 4.340 -0.001 0.000 0.232 108 R C 2.553 178.844 176.300 -0.016 0.000 1.126 108 R CA 0.909 56.975 56.100 -0.057 0.000 0.963 108 R CB -0.648 29.617 30.300 -0.059 0.000 0.858 108 R HN 0.354 nan 8.270 nan 0.000 0.435 109 L N 0.410 121.624 121.223 -0.015 0.000 1.990 109 L HA -0.246 4.094 4.340 -0.001 0.000 0.213 109 L C 2.724 179.601 176.870 0.012 0.000 1.072 109 L CA 1.601 56.447 54.840 0.009 0.000 0.755 109 L CB -0.658 41.411 42.059 0.017 0.000 0.889 109 L HN 0.270 nan 8.230 nan 0.000 0.432 110 A N -0.270 122.544 122.820 -0.009 0.000 1.933 110 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 110 A C 2.243 179.833 177.584 0.009 0.000 1.175 110 A CA 1.369 53.399 52.037 -0.012 0.000 0.628 110 A CB -0.657 18.323 19.000 -0.034 0.000 0.814 110 A HN 0.366 nan 8.150 nan 0.000 0.444 111 L N -0.748 120.476 121.223 0.001 0.000 2.017 111 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 111 L C 2.583 179.585 176.870 0.219 0.000 1.073 111 L CA 1.820 56.693 54.840 0.054 0.000 0.745 111 L CB -0.404 41.653 42.059 -0.003 0.000 0.894 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 K N -0.185 120.299 120.400 0.139 0.000 2.147 112 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 112 K C 2.168 178.826 176.600 0.097 0.000 1.049 112 K CA 1.263 57.613 56.287 0.106 0.000 0.936 112 K CB -0.205 32.328 32.500 0.055 0.000 0.722 112 K HN 0.292 nan 8.250 nan 0.000 0.446 113 A N 1.198 124.081 122.820 0.106 0.000 1.929 113 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 113 A C 2.062 179.768 177.584 0.203 0.000 1.176 113 A CA 0.872 53.008 52.037 0.164 0.000 0.628 113 A CB -0.465 18.606 19.000 0.117 0.000 0.816 113 A HN 0.130 nan 8.150 nan 0.000 0.444 114 L N -0.626 120.685 121.223 0.147 0.000 2.042 114 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 114 L C 3.071 180.032 176.870 0.152 0.000 1.076 114 L CA 1.193 56.123 54.840 0.149 0.000 0.749 114 L CB -0.461 41.678 42.059 0.133 0.000 0.893 114 L HN 0.449 nan 8.230 nan 0.000 0.432 115 A N -0.020 122.884 122.820 0.140 0.000 1.930 115 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 115 A C 2.335 179.907 177.584 -0.021 0.000 1.175 115 A CA 1.246 53.303 52.037 0.033 0.000 0.627 115 A CB -0.405 18.557 19.000 -0.064 0.000 0.815 115 A HN 0.349 nan 8.150 nan 0.000 0.443 116 R N -1.546 118.929 120.500 -0.042 0.000 2.148 116 R HA -0.046 4.294 4.340 -0.001 0.000 0.227 116 R C 1.442 177.569 176.300 -0.289 0.000 1.103 116 R CA 1.355 57.336 56.100 -0.199 0.000 0.983 116 R CB -0.213 29.902 30.300 -0.309 0.000 0.874 116 R HN 0.653 nan 8.270 nan 0.000 0.451 117 H N -0.861 118.212 119.070 0.005 0.000 3.017 117 H HA 0.102 4.657 4.556 -0.001 0.000 0.255 117 H C 0.116 175.453 175.328 0.015 0.000 0.990 117 H CA -0.276 55.776 56.048 0.006 0.000 1.205 117 H CB 0.510 30.272 29.762 0.000 0.000 1.460 117 H HN -0.016 nan 8.280 nan 0.000 0.478 118 L N 2.837 124.136 121.223 0.127 0.000 2.290 118 L HA 0.333 4.672 4.340 -0.001 0.000 0.284 118 L C -0.029 176.877 176.870 0.059 0.000 1.078 118 L CA -0.531 54.363 54.840 0.090 0.000 0.815 118 L CB 0.644 42.755 42.059 0.087 0.000 1.162 118 L HN -0.139 nan 8.230 nan 0.000 0.435 119 R N 4.976 125.508 120.500 0.054 0.000 2.404 119 R HA 0.468 4.808 4.340 -0.001 0.000 0.291 119 R C -2.385 173.936 176.300 0.035 0.000 1.025 119 R CA -2.122 54.000 56.100 0.037 0.000 0.991 119 R CB 0.572 30.895 30.300 0.037 0.000 1.053 119 R HN 0.517 nan 8.270 nan 0.000 0.479 120 P HA 0.010 nan 4.420 nan 0.000 0.264 120 P C 0.739 178.054 177.300 0.025 0.000 1.193 120 P CA 0.877 63.991 63.100 0.024 0.000 0.763 120 P CB 0.497 32.206 31.700 0.016 0.000 0.810 121 G N 2.100 110.916 108.800 0.026 0.000 2.234 121 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.235 121 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.235 121 G C 0.074 174.994 174.900 0.034 0.000 0.997 121 G CA -0.291 44.824 45.100 0.025 0.000 0.623 121 G HN 0.502 nan 8.290 nan 0.000 0.514 122 D N 1.547 121.973 120.400 0.043 0.000 2.525 122 D HA 0.323 4.963 4.640 -0.001 0.000 0.235 122 D C 0.802 177.148 176.300 0.076 0.000 1.137 122 D CA 0.641 54.678 54.000 0.060 0.000 0.868 122 D CB 0.516 41.356 40.800 0.066 0.000 1.180 122 D HN 0.396 nan 8.370 nan 0.000 0.465 123 K N 1.093 121.556 120.400 0.105 0.000 2.258 123 K HA 0.411 4.731 4.320 -0.001 0.000 0.284 123 K C -0.744 176.021 176.600 0.275 0.000 1.051 123 K CA -0.604 55.789 56.287 0.176 0.000 0.923 123 K CB 1.297 33.883 32.500 0.144 0.000 1.046 123 K HN 0.101 nan 8.250 nan 0.000 0.474 124 V N 4.487 124.531 119.914 0.218 0.000 2.540 124 V HA 0.278 4.398 4.120 -0.001 0.000 0.302 124 V C -0.947 175.063 176.094 -0.139 0.000 1.035 124 V CA -1.041 61.297 62.300 0.064 0.000 0.873 124 V CB 1.585 33.412 31.823 0.007 0.000 0.992 124 V HN 0.529 nan 8.190 nan 0.000 0.428 125 L N 3.989 124.955 121.223 -0.429 0.000 2.272 125 L HA 0.610 4.950 4.340 -0.001 0.000 0.289 125 L C -0.320 176.361 176.870 -0.316 0.000 1.032 125 L CA 0.110 54.560 54.840 -0.650 0.000 0.810 125 L CB 1.223 42.593 42.059 -1.149 0.000 1.205 125 L HN 0.691 nan 8.230 nan 0.000 0.422 126 D N 4.814 125.087 120.400 -0.213 0.000 2.456 126 D HA 0.165 4.805 4.640 -0.001 0.000 0.219 126 D C -0.885 175.357 176.300 -0.096 0.000 1.126 126 D CA -0.321 53.609 54.000 -0.117 0.000 0.890 126 D CB 0.478 41.249 40.800 -0.048 0.000 1.025 126 D HN 0.452 nan 8.370 nan 0.000 0.511 127 L N 3.931 125.093 121.223 -0.101 0.000 2.325 127 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 127 L C 0.874 177.730 176.870 -0.024 0.000 1.089 127 L CA 0.513 55.319 54.840 -0.056 0.000 0.836 127 L CB 0.458 42.496 42.059 -0.035 0.000 1.184 127 L HN 0.603 nan 8.230 nan 0.000 0.444 128 G N 2.643 111.436 108.800 -0.011 0.000 2.545 128 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.279 128 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.279 128 G C 0.608 175.508 174.900 0.000 0.000 1.131 128 G CA 0.330 45.426 45.100 -0.008 0.000 1.100 128 G HN 0.799 nan 8.290 nan 0.000 0.525 129 T N -0.589 113.971 114.554 0.010 0.000 2.904 129 T HA 0.311 4.660 4.350 -0.001 0.000 0.267 129 T C 2.631 177.328 174.700 -0.004 0.000 1.059 129 T CA 2.765 64.879 62.100 0.022 0.000 1.137 129 T CB -0.572 68.350 68.868 0.090 0.000 0.879 129 T HN 2.389 nan 8.240 nan 0.000 0.467 130 G N 0.725 109.514 108.800 -0.017 0.000 2.646 130 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.324 130 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.324 130 G C 1.383 176.235 174.900 -0.080 0.000 1.195 130 G CA 1.733 46.827 45.100 -0.009 0.000 0.976 130 G HN 1.109 nan 8.290 nan 0.000 0.546 131 S N 0.975 116.639 115.700 -0.059 0.000 2.474 131 S HA 0.311 4.780 4.470 -0.001 0.000 0.235 131 S C 2.525 177.027 174.600 -0.164 0.000 0.997 131 S CA 1.661 59.797 58.200 -0.107 0.000 0.949 131 S CB -0.122 63.029 63.200 -0.083 0.000 0.766 131 S HN 2.845 nan 8.310 nan 0.000 0.517 132 G N 0.047 108.766 108.800 -0.135 0.000 2.175 132 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.244 132 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.244 132 G C 0.766 175.684 174.900 0.030 0.000 0.982 132 G CA 0.420 45.490 45.100 -0.049 0.000 0.641 132 G HN 0.885 nan 8.290 nan 0.000 0.527 133 V N 0.930 120.816 119.914 -0.048 0.000 2.282 133 V HA -0.174 3.945 4.120 -0.001 0.000 0.249 133 V C 2.678 178.693 176.094 -0.132 0.000 1.057 133 V CA 2.955 65.194 62.300 -0.102 0.000 1.032 133 V CB -0.259 31.480 31.823 -0.140 0.000 0.645 133 V HN 0.542 nan 8.190 nan 0.000 0.447 134 L N -0.260 120.906 121.223 -0.095 0.000 2.131 134 L HA 0.020 4.359 4.340 -0.001 0.000 0.206 134 L C 2.783 179.605 176.870 -0.081 0.000 1.087 134 L CA 1.323 56.094 54.840 -0.116 0.000 0.767 134 L CB -0.911 41.101 42.059 -0.079 0.000 0.917 134 L HN 0.412 nan 8.230 nan 0.000 0.441 135 A N 0.522 123.334 122.820 -0.013 0.000 1.933 135 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 135 A C 2.204 179.770 177.584 -0.030 0.000 1.175 135 A CA 1.394 53.423 52.037 -0.012 0.000 0.628 135 A CB -0.567 18.466 19.000 0.054 0.000 0.814 135 A HN 0.339 nan 8.150 nan 0.000 0.444 136 I N -0.378 120.192 120.570 -0.000 0.000 2.252 136 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 136 I C 2.966 179.032 176.117 -0.085 0.000 1.102 136 I CA 0.937 62.224 61.300 -0.022 0.000 1.385 136 I CB -0.326 37.670 38.000 -0.006 0.000 1.064 136 I HN 0.345 nan 8.210 nan 0.000 0.414 137 A N 0.907 123.611 122.820 -0.193 0.000 1.877 137 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 137 A C 2.581 180.126 177.584 -0.064 0.000 1.186 137 A CA 1.973 53.810 52.037 -0.333 0.000 0.620 137 A CB -1.012 17.559 19.000 -0.714 0.000 0.822 137 A HN 0.419 nan 8.150 nan 0.000 0.443 138 A N -0.281 122.511 122.820 -0.046 0.000 1.927 138 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 138 A C 1.968 179.568 177.584 0.025 0.000 1.185 138 A CA 1.898 53.943 52.037 0.014 0.000 0.639 138 A CB -0.546 18.446 19.000 -0.014 0.000 0.820 138 A HN 0.598 nan 8.150 nan 0.000 0.451 139 E N -0.185 120.014 120.200 -0.001 0.000 2.072 139 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 139 E C 1.908 178.527 176.600 0.031 0.000 0.985 139 E CA 1.028 57.429 56.400 0.001 0.000 0.801 139 E CB -0.278 29.407 29.700 -0.025 0.000 0.750 139 E HN 0.462 nan 8.360 nan 0.000 0.452 140 K N 0.769 121.201 120.400 0.054 0.000 2.160 140 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 140 K C 2.102 178.769 176.600 0.113 0.000 1.047 140 K CA 0.754 57.101 56.287 0.099 0.000 0.930 140 K CB -0.375 32.229 32.500 0.173 0.000 0.720 140 K HN 0.223 nan 8.250 nan 0.000 0.450 141 L N -0.071 121.232 121.223 0.132 0.000 2.627 141 L HA 0.060 4.400 4.340 -0.001 0.000 0.233 141 L C 1.087 177.991 176.870 0.056 0.000 1.144 141 L CA 0.418 55.318 54.840 0.099 0.000 0.892 141 L CB -0.266 41.874 42.059 0.135 0.000 1.039 141 L HN 0.412 nan 8.230 nan 0.000 0.442 142 G N -0.513 108.314 108.800 0.046 0.000 2.175 142 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.244 142 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.244 142 G C 0.565 175.483 174.900 0.029 0.000 0.982 142 G CA -0.193 44.925 45.100 0.031 0.000 0.641 142 G HN 0.508 nan 8.290 nan 0.000 0.527 143 G N -0.470 108.350 108.800 0.033 0.000 2.580 143 G HA2 0.531 4.491 3.960 -0.001 0.000 0.278 143 G HA3 0.531 4.491 3.960 -0.001 0.000 0.278 143 G C -0.198 174.713 174.900 0.018 0.000 1.212 143 G CA -0.393 44.726 45.100 0.032 0.000 0.939 143 G HN 0.337 nan 8.290 nan 0.000 0.513 144 K N 0.180 120.596 120.400 0.026 0.000 2.307 144 K HA 0.546 4.866 4.320 -0.001 0.000 0.263 144 K C -0.369 176.238 176.600 0.013 0.000 0.973 144 K CA -0.354 55.938 56.287 0.009 0.000 0.846 144 K CB 1.767 34.279 32.500 0.019 0.000 1.100 144 K HN 0.538 nan 8.250 nan 0.000 0.438 145 A N 3.398 126.187 122.820 -0.052 0.000 2.317 145 A HA 0.531 4.850 4.320 -0.001 0.000 0.327 145 A C -1.300 176.190 177.584 -0.158 0.000 1.178 145 A CA -0.701 51.283 52.037 -0.088 0.000 0.817 145 A CB 0.739 19.667 19.000 -0.120 0.000 1.189 145 A HN 0.578 nan 8.150 nan 0.000 0.489 146 L N 2.518 123.660 121.223 -0.135 0.000 2.305 146 L HA 0.735 5.075 4.340 -0.001 0.000 0.284 146 L C 0.277 177.035 176.870 -0.186 0.000 1.013 146 L CA -0.176 54.544 54.840 -0.200 0.000 0.819 146 L CB 1.311 43.303 42.059 -0.112 0.000 1.227 146 L HN 0.690 nan 8.230 nan 0.000 0.417 147 G N 5.235 113.956 108.800 -0.132 0.000 2.370 147 G HA2 0.576 4.535 3.960 -0.001 0.000 0.317 147 G HA3 0.576 4.535 3.960 -0.001 0.000 0.317 147 G C -0.887 174.089 174.900 0.127 0.000 1.162 147 G CA -0.293 44.863 45.100 0.094 0.000 0.922 147 G HN 0.826 nan 8.290 nan 0.000 0.454 148 V N 0.092 120.028 119.914 0.037 0.000 2.667 148 V HA 0.819 4.939 4.120 -0.001 0.000 0.308 148 V C -0.883 175.229 176.094 0.030 0.000 1.048 148 V CA -1.154 61.167 62.300 0.034 0.000 0.928 148 V CB 2.251 34.081 31.823 0.012 0.000 1.004 148 V HN 0.586 nan 8.190 nan 0.000 0.444 149 D N 1.665 122.081 120.400 0.026 0.000 2.927 149 D HA 0.375 5.015 4.640 -0.001 0.000 0.219 149 D C 0.754 177.062 176.300 0.013 0.000 1.248 149 D CA -0.396 53.611 54.000 0.011 0.000 0.861 149 D CB 2.450 43.247 40.800 -0.006 0.000 1.677 149 D HN 0.698 nan 8.370 nan 0.000 0.511 150 I N -0.851 119.727 120.570 0.013 0.000 2.830 150 I HA 0.079 4.248 4.170 -0.001 0.000 0.263 150 I C 0.650 176.772 176.117 0.009 0.000 1.230 150 I CA 0.422 61.731 61.300 0.015 0.000 1.480 150 I CB 0.004 38.014 38.000 0.017 0.000 1.095 150 I HN 0.050 nan 8.210 nan 0.000 0.455 151 D N 3.459 123.860 120.400 0.002 0.000 2.380 151 D HA 0.181 4.820 4.640 -0.001 0.000 0.230 151 D C -1.527 174.767 176.300 -0.011 0.000 1.154 151 D CA -2.735 51.262 54.000 -0.004 0.000 0.859 151 D CB 1.364 42.160 40.800 -0.006 0.000 1.045 151 D HN 0.060 nan 8.370 nan 0.000 0.495 152 P HA -0.071 nan 4.420 nan 0.000 0.233 152 P C 1.391 178.676 177.300 -0.024 0.000 1.167 152 P CA 0.430 63.523 63.100 -0.012 0.000 0.770 152 P CB 0.201 31.899 31.700 -0.003 0.000 0.837 153 M N -0.274 119.311 119.600 -0.025 0.000 2.319 153 M HA -0.040 4.439 4.480 -0.001 0.000 0.265 153 M C 2.029 178.301 176.300 -0.048 0.000 1.068 153 M CA 1.154 56.435 55.300 -0.031 0.000 1.118 153 M CB -1.398 31.188 32.600 -0.024 0.000 1.395 153 M HN -0.052 nan 8.290 nan 0.000 0.435 154 V N -2.572 117.308 119.914 -0.056 0.000 3.041 154 V HA -0.079 4.041 4.120 -0.001 0.000 0.260 154 V C 2.045 178.048 176.094 -0.151 0.000 1.105 154 V CA 0.849 63.097 62.300 -0.086 0.000 1.125 154 V CB -0.961 30.820 31.823 -0.070 0.000 0.730 154 V HN 0.336 nan 8.190 nan 0.000 0.479 155 L N 0.103 121.247 121.223 -0.133 0.000 2.056 155 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 155 L C 0.205 176.958 176.870 -0.195 0.000 1.078 155 L CA 1.642 56.373 54.840 -0.182 0.000 0.749 155 L CB -1.775 40.237 42.059 -0.078 0.000 0.901 155 L HN 0.358 nan 8.230 nan 0.000 0.433 156 P HA -0.149 nan 4.420 nan 0.000 0.221 156 P C 1.385 178.616 177.300 -0.114 0.000 1.150 156 P CA 1.135 64.182 63.100 -0.088 0.000 0.800 156 P CB 0.039 31.708 31.700 -0.052 0.000 0.787 157 Q N -0.678 119.041 119.800 -0.136 0.000 2.123 157 Q HA -0.028 4.312 4.340 -0.001 0.000 0.199 157 Q C 2.210 178.091 176.000 -0.199 0.000 0.966 157 Q CA 1.418 57.143 55.803 -0.131 0.000 0.845 157 Q CB -0.625 28.050 28.738 -0.106 0.000 0.907 157 Q HN 0.178 nan 8.270 nan 0.000 0.439 158 A N 1.392 124.000 122.820 -0.353 0.000 1.898 158 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 158 A C 1.949 179.192 177.584 -0.570 0.000 1.181 158 A CA 1.082 52.747 52.037 -0.620 0.000 0.620 158 A CB -0.242 18.069 19.000 -1.150 0.000 0.819 158 A HN 0.182 nan 8.150 nan 0.000 0.442 159 E N 0.117 120.072 120.200 -0.409 0.000 2.085 159 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 159 E C 2.327 178.930 176.600 0.005 0.000 0.994 159 E CA 1.355 57.740 56.400 -0.025 0.000 0.801 159 E CB -0.532 29.182 29.700 0.023 0.000 0.743 159 E HN 0.585 nan 8.360 nan 0.000 0.453 160 A N 1.853 124.644 122.820 -0.049 0.000 1.930 160 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 160 A C 1.942 179.518 177.584 -0.015 0.000 1.175 160 A CA 1.257 53.282 52.037 -0.021 0.000 0.627 160 A CB -0.391 18.592 19.000 -0.029 0.000 0.815 160 A HN 0.136 nan 8.150 nan 0.000 0.443 161 N N 0.596 119.271 118.700 -0.042 0.000 2.166 161 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 161 N C 1.880 177.398 175.510 0.014 0.000 1.019 161 N CA 1.498 54.529 53.050 -0.030 0.000 0.856 161 N CB -0.515 37.934 38.487 -0.064 0.000 0.993 161 N HN 0.471 nan 8.380 nan 0.000 0.426 162 A N 1.633 124.497 122.820 0.074 0.000 1.933 162 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 162 A C 2.115 179.741 177.584 0.069 0.000 1.175 162 A CA 1.208 53.321 52.037 0.126 0.000 0.628 162 A CB -0.314 18.855 19.000 0.282 0.000 0.814 162 A HN 0.224 nan 8.150 nan 0.000 0.444 163 K N -0.487 119.947 120.400 0.057 0.000 2.147 163 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 163 K C 1.880 178.495 176.600 0.023 0.000 1.049 163 K CA 1.273 57.582 56.287 0.036 0.000 0.936 163 K CB -0.175 32.344 32.500 0.032 0.000 0.722 163 K HN 0.403 nan 8.250 nan 0.000 0.446 164 R N 0.510 121.019 120.500 0.015 0.000 2.339 164 R HA 0.025 4.365 4.340 -0.001 0.000 0.199 164 R C 0.909 177.211 176.300 0.002 0.000 1.018 164 R CA 0.502 56.605 56.100 0.005 0.000 1.036 164 R CB 0.038 30.331 30.300 -0.011 0.000 0.899 164 R HN 0.241 nan 8.270 nan 0.000 0.473 165 N N -1.135 117.571 118.700 0.010 0.000 2.118 165 N HA 0.047 4.787 4.740 -0.001 0.000 0.226 165 N C 0.500 176.020 175.510 0.016 0.000 1.305 165 N CA 0.708 53.763 53.050 0.008 0.000 0.890 165 N CB 1.888 40.376 38.487 0.001 0.000 1.118 165 N HN 0.244 nan 8.380 nan 0.000 0.511 166 G N 1.654 110.465 108.800 0.019 0.000 2.153 166 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 166 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 166 G C 0.148 175.057 174.900 0.015 0.000 0.994 166 G CA 0.898 46.009 45.100 0.018 0.000 0.698 166 G HN 0.332 nan 8.290 nan 0.000 0.521 167 V N -3.876 116.048 119.914 0.017 0.000 2.960 167 V HA 0.920 5.039 4.120 -0.001 0.000 0.315 167 V C 0.161 176.257 176.094 0.003 0.000 1.087 167 V CA -1.301 61.002 62.300 0.005 0.000 0.982 167 V CB 2.153 33.975 31.823 -0.002 0.000 1.039 167 V HN 0.372 nan 8.190 nan 0.000 0.437 168 R N 2.266 122.746 120.500 -0.033 0.000 2.547 168 R HA 0.488 4.827 4.340 -0.001 0.000 0.280 168 R C -2.801 173.393 176.300 -0.175 0.000 1.630 168 R CA -1.470 54.595 56.100 -0.059 0.000 1.470 168 R CB 1.271 31.553 30.300 -0.030 0.000 1.178 168 R HN 0.701 nan 8.270 nan 0.000 0.591 169 P HA 0.011 nan 4.420 nan 0.000 0.271 169 P C -0.915 175.971 177.300 -0.689 0.000 1.233 169 P CA -0.330 62.426 63.100 -0.573 0.000 0.789 169 P CB 0.544 31.689 31.700 -0.925 0.000 0.951 170 R N 1.610 121.780 120.500 -0.549 0.000 2.298 170 R HA 0.330 4.670 4.340 -0.001 0.000 0.310 170 R C -0.983 174.970 176.300 -0.578 0.000 1.068 170 R CA -0.107 55.725 56.100 -0.446 0.000 0.957 170 R CB -0.176 29.919 30.300 -0.341 0.000 1.003 170 R HN 0.365 nan 8.270 nan 0.000 0.454 171 F N 4.908 124.792 119.950 -0.110 0.000 2.495 171 F HA 0.459 4.986 4.527 -0.000 0.000 0.327 171 F C -0.376 175.362 175.800 -0.103 0.000 1.103 171 F CA -1.132 56.810 58.000 -0.097 0.000 0.949 171 F CB 1.839 40.801 39.000 -0.063 0.000 1.142 171 F HN 0.320 nan 8.300 nan 0.000 0.457 172 L N 2.641 123.931 121.223 0.110 0.000 2.455 172 L HA 0.384 4.724 4.340 -0.001 0.000 0.264 172 L C -0.775 176.124 176.870 0.048 0.000 0.968 172 L CA -0.430 54.430 54.840 0.033 0.000 0.827 172 L CB 2.101 44.126 42.059 -0.057 0.000 1.317 172 L HN 0.607 nan 8.230 nan 0.000 0.407 173 E N 3.200 123.427 120.200 0.046 0.000 2.257 173 E HA 0.546 4.896 4.350 -0.001 0.000 0.278 173 E C -0.079 176.551 176.600 0.049 0.000 1.049 173 E CA 0.687 57.110 56.400 0.039 0.000 0.876 173 E CB 0.491 30.211 29.700 0.033 0.000 1.035 173 E HN 0.923 nan 8.360 nan 0.000 0.419 174 G N 2.297 111.123 108.800 0.043 0.000 2.332 174 G HA2 0.056 4.015 3.960 -0.001 0.000 0.265 174 G HA3 0.056 4.015 3.960 -0.001 0.000 0.265 174 G C -0.944 173.982 174.900 0.044 0.000 1.329 174 G CA -0.083 45.047 45.100 0.050 0.000 0.949 174 G HN 0.558 nan 8.290 nan 0.000 0.476 175 S N -2.160 113.571 115.700 0.052 0.000 3.516 175 S HA 0.610 5.079 4.470 -0.001 0.000 0.288 175 S C 1.309 175.950 174.600 0.067 0.000 1.051 175 S CA 0.450 58.678 58.200 0.046 0.000 1.109 175 S CB 0.818 64.038 63.200 0.033 0.000 1.338 175 S HN 1.350 nan 8.310 nan 0.000 0.743 176 L N 2.468 123.734 121.223 0.072 0.000 2.042 176 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 176 L C 2.246 179.190 176.870 0.124 0.000 1.076 176 L CA 2.131 57.033 54.840 0.104 0.000 0.749 176 L CB -1.012 41.118 42.059 0.117 0.000 0.893 176 L HN 0.588 nan 8.230 nan 0.000 0.432 177 E N -0.231 120.026 120.200 0.096 0.000 2.077 177 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 177 E C 2.234 178.907 176.600 0.122 0.000 0.989 177 E CA 1.365 57.822 56.400 0.096 0.000 0.800 177 E CB -0.635 29.103 29.700 0.063 0.000 0.746 177 E HN 0.595 nan 8.360 nan 0.000 0.452 178 A N 1.318 124.215 122.820 0.130 0.000 1.972 178 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 178 A C 2.368 180.133 177.584 0.302 0.000 1.169 178 A CA 1.953 54.097 52.037 0.178 0.000 0.635 178 A CB -0.443 18.645 19.000 0.146 0.000 0.810 178 A HN 0.260 nan 8.150 nan 0.000 0.446 179 A N -0.893 122.097 122.820 0.284 0.000 2.014 179 A HA 0.124 4.444 4.320 -0.001 0.000 0.218 179 A C 1.897 179.801 177.584 0.534 0.000 1.163 179 A CA 1.264 53.558 52.037 0.428 0.000 0.652 179 A CB -0.433 18.706 19.000 0.231 0.000 0.808 179 A HN 0.367 nan 8.150 nan 0.000 0.449 180 L N 0.135 121.560 121.223 0.336 0.000 2.051 180 L HA -0.135 4.205 4.340 -0.001 0.000 0.214 180 L C -0.529 176.409 176.870 0.114 0.000 1.076 180 L CA 2.292 57.279 54.840 0.246 0.000 0.758 180 L CB -1.614 40.533 42.059 0.147 0.000 0.890 180 L HN 0.225 nan 8.230 nan 0.000 0.433 181 P HA -0.142 nan 4.420 nan 0.000 0.222 181 P C 1.288 178.382 177.300 -0.343 0.000 1.147 181 P CA 1.256 64.233 63.100 -0.206 0.000 0.790 181 P CB -0.078 31.414 31.700 -0.346 0.000 0.780 182 F N -1.405 118.547 119.950 0.002 0.000 2.765 182 F HA 0.262 4.789 4.527 -0.001 0.000 0.302 182 F C 1.833 177.388 175.800 -0.408 0.000 1.111 182 F CA -0.025 57.941 58.000 -0.058 0.000 1.359 182 F CB -0.357 38.721 39.000 0.130 0.000 1.097 182 F HN -0.119 nan 8.300 nan 0.000 0.577 183 G N -0.077 108.470 108.800 -0.422 0.000 2.857 183 G HA2 0.462 4.421 3.960 -0.001 0.000 0.217 183 G HA3 0.462 4.421 3.960 -0.001 0.000 0.217 183 G C -2.314 172.354 174.900 -0.388 0.000 1.357 183 G CA -1.023 43.529 45.100 -0.913 0.000 1.033 183 G HN -0.181 nan 8.290 nan 0.000 0.571 184 P HA 0.316 nan 4.420 nan 0.000 0.272 184 P C -1.227 175.838 177.300 -0.392 0.000 1.230 184 P CA -0.067 62.887 63.100 -0.244 0.000 0.788 184 P CB 0.651 32.317 31.700 -0.057 0.000 0.949 185 F N -0.302 119.680 119.950 0.054 0.000 2.440 185 F HA 0.222 4.749 4.527 -0.000 0.000 0.328 185 F C 1.745 177.568 175.800 0.040 0.000 1.070 185 F CA -0.270 57.758 58.000 0.045 0.000 1.011 185 F CB 0.754 39.780 39.000 0.044 0.000 1.226 185 F HN 0.227 nan 8.300 nan 0.000 0.491 186 D N 0.622 121.153 120.400 0.219 0.000 2.194 186 D HA 0.036 4.675 4.640 -0.001 0.000 0.204 186 D C -0.120 176.260 176.300 0.133 0.000 0.964 186 D CA 1.340 55.424 54.000 0.140 0.000 0.846 186 D CB 0.481 41.343 40.800 0.104 0.000 0.962 186 D HN 0.108 nan 8.370 nan 0.000 0.490 187 L N 0.729 122.036 121.223 0.140 0.000 2.464 187 L HA 0.359 4.699 4.340 -0.001 0.000 0.266 187 L C -1.656 175.211 176.870 -0.005 0.000 0.965 187 L CA -0.852 54.023 54.840 0.059 0.000 0.833 187 L CB 2.236 44.322 42.059 0.044 0.000 1.296 187 L HN -0.203 nan 8.230 nan 0.000 0.405 188 L N 5.467 126.647 121.223 -0.071 0.000 2.322 188 L HA 0.840 5.180 4.340 -0.001 0.000 0.281 188 L C -1.462 175.291 176.870 -0.195 0.000 1.014 188 L CA -0.362 54.370 54.840 -0.180 0.000 0.815 188 L CB 1.853 43.769 42.059 -0.239 0.000 1.247 188 L HN 0.466 nan 8.230 nan 0.000 0.421 189 V N 5.245 125.051 119.914 -0.180 0.000 2.495 189 V HA 0.931 5.051 4.120 -0.001 0.000 0.298 189 V C -0.579 175.434 176.094 -0.135 0.000 1.031 189 V CA 0.202 62.411 62.300 -0.151 0.000 0.871 189 V CB 1.558 33.322 31.823 -0.098 0.000 0.988 189 V HN 1.078 nan 8.190 nan 0.000 0.432 190 A N 5.000 127.755 122.820 -0.109 0.000 2.569 190 A HA 0.518 4.838 4.320 -0.001 0.000 0.282 190 A C -0.680 176.957 177.584 0.088 0.000 1.165 190 A CA -0.543 51.490 52.037 -0.007 0.000 0.747 190 A CB 0.669 19.688 19.000 0.031 0.000 1.215 190 A HN 0.792 nan 8.150 nan 0.000 0.431 191 N N 3.485 122.206 118.700 0.035 0.000 2.719 191 N HA 0.478 5.217 4.740 -0.001 0.000 0.243 191 N C -0.125 175.381 175.510 -0.006 0.000 1.104 191 N CA 0.043 53.112 53.050 0.031 0.000 0.981 191 N CB -0.290 38.193 38.487 -0.007 0.000 1.290 191 N HN 0.637 nan 8.380 nan 0.000 0.513 192 L N 1.752 122.978 121.223 0.004 0.000 2.726 192 L HA 0.588 4.928 4.340 -0.001 0.000 0.220 192 L C -0.674 176.172 176.870 -0.040 0.000 1.692 192 L CA -0.765 53.976 54.840 -0.165 0.000 2.831 192 L CB 0.075 41.834 42.059 -0.500 0.000 2.626 192 L HN 0.351 nan 8.230 nan 0.000 0.786 193 Y N -3.319 116.794 120.300 -0.312 0.000 2.624 193 Y HA 0.659 5.209 4.550 -0.001 0.000 0.334 193 Y C 0.439 176.249 175.900 -0.151 0.000 1.155 193 Y CA -0.747 57.287 58.100 -0.110 0.000 1.046 193 Y CB 0.933 39.363 38.460 -0.050 0.000 1.316 193 Y HN 0.285 nan 8.280 nan 0.000 0.457 194 A N 1.009 123.937 122.820 0.182 0.000 1.903 194 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 194 A C 1.611 179.238 177.584 0.071 0.000 1.191 194 A CA 2.575 54.716 52.037 0.172 0.000 0.638 194 A CB -0.803 18.304 19.000 0.178 0.000 0.823 194 A HN 0.936 nan 8.150 nan 0.000 0.451 195 E N -0.673 119.591 120.200 0.107 0.000 2.077 195 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 195 E C 1.876 178.415 176.600 -0.101 0.000 0.989 195 E CA 1.066 57.505 56.400 0.064 0.000 0.800 195 E CB -0.392 29.424 29.700 0.193 0.000 0.746 195 E HN 0.465 nan 8.360 nan 0.000 0.452 196 L N 0.586 121.554 121.223 -0.425 0.000 2.017 196 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 196 L C 1.986 178.646 176.870 -0.350 0.000 1.073 196 L CA 1.910 56.412 54.840 -0.563 0.000 0.745 196 L CB -0.649 40.727 42.059 -1.139 0.000 0.894 196 L HN 0.247 nan 8.230 nan 0.000 0.432 197 H N -0.500 118.446 119.070 -0.207 0.000 2.319 197 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 197 H C 2.137 177.365 175.328 -0.167 0.000 1.092 197 H CA 1.508 57.514 56.048 -0.071 0.000 1.302 197 H CB -0.637 29.146 29.762 0.035 0.000 1.373 197 H HN 0.467 nan 8.280 nan 0.000 0.497 198 A N 1.063 123.880 122.820 -0.005 0.000 1.902 198 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 198 A C 2.726 180.248 177.584 -0.104 0.000 1.181 198 A CA 1.866 53.875 52.037 -0.046 0.000 0.623 198 A CB -0.884 18.109 19.000 -0.011 0.000 0.818 198 A HN 0.444 nan 8.150 nan 0.000 0.443 199 A N -0.394 122.354 122.820 -0.120 0.000 1.902 199 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 199 A C 2.065 179.528 177.584 -0.201 0.000 1.181 199 A CA 1.535 53.495 52.037 -0.128 0.000 0.623 199 A CB -0.519 18.416 19.000 -0.109 0.000 0.818 199 A HN 0.469 nan 8.150 nan 0.000 0.443 200 L N -1.057 119.961 121.223 -0.342 0.000 2.492 200 L HA 0.011 4.351 4.340 -0.001 0.000 0.223 200 L C 2.887 179.293 176.870 -0.773 0.000 1.132 200 L CA 0.436 54.933 54.840 -0.572 0.000 0.850 200 L CB -0.529 41.055 42.059 -0.792 0.000 0.966 200 L HN 0.444 nan 8.230 nan 0.000 0.454 201 A N 1.632 124.123 122.820 -0.548 0.000 1.915 201 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 201 A C -0.117 177.464 177.584 -0.004 0.000 1.198 201 A CA 2.153 54.038 52.037 -0.253 0.000 0.647 201 A CB -1.850 17.089 19.000 -0.103 0.000 0.825 201 A HN 0.294 nan 8.150 nan 0.000 0.456 202 P HA -0.124 nan 4.420 nan 0.000 0.217 202 P C 1.247 178.580 177.300 0.055 0.000 1.150 202 P CA 1.006 64.127 63.100 0.034 0.000 0.832 202 P CB -0.072 31.623 31.700 -0.008 0.000 0.787 203 R N -1.521 118.977 120.500 -0.002 0.000 2.193 203 R HA 0.012 4.352 4.340 -0.001 0.000 0.213 203 R C 2.353 178.772 176.300 0.198 0.000 1.055 203 R CA 0.871 57.003 56.100 0.054 0.000 0.995 203 R CB -1.415 28.885 30.300 -0.000 0.000 0.893 203 R HN 0.433 nan 8.270 nan 0.000 0.459 204 Y N 0.819 121.203 120.300 0.140 0.000 2.207 204 Y HA -0.192 4.358 4.550 -0.001 0.000 0.287 204 Y C 2.808 178.909 175.900 0.335 0.000 1.156 204 Y CA 0.766 58.985 58.100 0.197 0.000 1.182 204 Y CB -0.091 38.431 38.460 0.104 0.000 0.979 204 Y HN 0.051 nan 8.280 nan 0.000 0.521 205 R N 0.969 121.759 120.500 0.484 0.000 2.066 205 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 205 R C 1.855 178.220 176.300 0.108 0.000 1.131 205 R CA 1.786 57.989 56.100 0.172 0.000 0.955 205 R CB -0.169 30.085 30.300 -0.077 0.000 0.851 205 R HN 0.426 nan 8.270 nan 0.000 0.432 206 E N -0.103 120.165 120.200 0.115 0.000 2.160 206 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 206 E C 1.787 178.465 176.600 0.131 0.000 0.991 206 E CA 1.124 57.579 56.400 0.091 0.000 0.810 206 E CB -0.090 29.657 29.700 0.078 0.000 0.742 206 E HN 0.433 nan 8.360 nan 0.000 0.466 207 A N 0.773 123.717 122.820 0.207 0.000 2.121 207 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 207 A C 1.067 178.824 177.584 0.289 0.000 1.154 207 A CA 0.577 52.783 52.037 0.282 0.000 0.679 207 A CB -0.093 19.106 19.000 0.331 0.000 0.795 207 A HN 0.055 nan 8.150 nan 0.000 0.458 208 L N 0.514 121.865 121.223 0.214 0.000 2.325 208 L HA 0.423 4.763 4.340 -0.001 0.000 0.278 208 L C 0.306 177.234 176.870 0.096 0.000 1.023 208 L CA -1.193 53.757 54.840 0.183 0.000 0.811 208 L CB 1.907 44.089 42.059 0.204 0.000 1.249 208 L HN 0.202 nan 8.230 nan 0.000 0.431 209 V N 0.805 120.763 119.914 0.074 0.000 3.287 209 V HA 0.230 4.350 4.120 -0.001 0.000 0.306 209 V C -2.278 173.832 176.094 0.027 0.000 1.103 209 V CA -1.462 60.858 62.300 0.033 0.000 1.159 209 V CB -0.510 31.327 31.823 0.024 0.000 1.036 209 V HN 0.574 nan 8.190 nan 0.000 0.487 210 P HA 0.308 nan 4.420 nan 0.000 0.267 210 P C 0.879 178.189 177.300 0.018 0.000 1.205 210 P CA 1.647 64.746 63.100 -0.001 0.000 0.765 210 P CB 0.647 32.341 31.700 -0.009 0.000 0.828 211 G N 1.945 110.760 108.800 0.025 0.000 2.162 211 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.260 211 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.260 211 G C 0.617 175.559 174.900 0.070 0.000 0.976 211 G CA -0.150 44.978 45.100 0.046 0.000 0.655 211 G HN 0.887 nan 8.290 nan 0.000 0.533 212 G N -0.488 108.361 108.800 0.081 0.000 2.539 212 G HA2 0.567 4.527 3.960 -0.001 0.000 0.258 212 G HA3 0.567 4.527 3.960 -0.001 0.000 0.258 212 G C 0.075 175.054 174.900 0.132 0.000 1.202 212 G CA -0.543 44.621 45.100 0.106 0.000 0.851 212 G HN 0.354 nan 8.290 nan 0.000 0.556 213 R N -0.104 120.454 120.500 0.096 0.000 2.532 213 R HA 0.651 4.990 4.340 -0.001 0.000 0.295 213 R C -0.271 176.027 176.300 -0.004 0.000 0.968 213 R CA -1.016 55.111 56.100 0.044 0.000 0.916 213 R CB 1.447 31.713 30.300 -0.056 0.000 1.124 213 R HN 0.574 nan 8.270 nan 0.000 0.463 214 A N 3.874 126.670 122.820 -0.040 0.000 2.287 214 A HA 0.624 4.943 4.320 -0.001 0.000 0.317 214 A C -0.490 176.953 177.584 -0.235 0.000 1.220 214 A CA -0.741 51.181 52.037 -0.193 0.000 0.835 214 A CB 0.537 19.328 19.000 -0.349 0.000 1.180 214 A HN 0.586 nan 8.150 nan 0.000 0.500 215 L N 3.887 124.952 121.223 -0.263 0.000 2.295 215 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 215 L C -0.959 175.770 176.870 -0.236 0.000 1.018 215 L CA -0.166 54.527 54.840 -0.245 0.000 0.841 215 L CB 0.837 42.776 42.059 -0.200 0.000 1.218 215 L HN 0.546 nan 8.230 nan 0.000 0.424 216 L N 2.994 124.068 121.223 -0.249 0.000 2.333 216 L HA 0.709 5.048 4.340 -0.001 0.000 0.280 216 L C 0.042 176.806 176.870 -0.175 0.000 1.004 216 L CA -0.088 54.528 54.840 -0.374 0.000 0.820 216 L CB 2.078 43.717 42.059 -0.699 0.000 1.247 216 L HN 0.550 nan 8.230 nan 0.000 0.416 217 T N 0.562 115.122 114.554 0.009 0.000 2.626 217 T HA 0.648 4.997 4.350 -0.001 0.000 0.279 217 T C 0.567 175.415 174.700 0.246 0.000 0.983 217 T CA 0.346 62.516 62.100 0.116 0.000 1.059 217 T CB 1.580 70.471 68.868 0.040 0.000 1.396 217 T HN 0.890 nan 8.240 nan 0.000 0.519 218 G N 0.872 109.763 108.800 0.153 0.000 2.147 218 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.244 218 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.244 218 G C -0.014 175.166 174.900 0.467 0.000 1.005 218 G CA 0.380 45.571 45.100 0.152 0.000 0.713 218 G HN 0.737 nan 8.290 nan 0.000 0.515 219 I N 1.135 121.995 120.570 0.485 0.000 2.304 219 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 219 I C 1.005 177.338 176.117 0.359 0.000 1.018 219 I CA -0.860 60.675 61.300 0.391 0.000 1.260 219 I CB 1.075 39.241 38.000 0.276 0.000 1.390 219 I HN -0.018 nan 8.210 nan 0.000 0.475 220 L N 7.058 128.382 121.223 0.168 0.000 2.455 220 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 220 L C 1.894 178.747 176.870 -0.029 0.000 1.174 220 L CA 0.125 54.896 54.840 -0.115 0.000 0.869 220 L CB 0.393 42.326 42.059 -0.209 0.000 1.130 220 L HN 0.695 nan 8.230 nan 0.000 0.474 221 K N 2.104 122.465 120.400 -0.066 0.000 2.107 221 K HA -0.259 4.061 4.320 -0.001 0.000 0.211 221 K C 0.896 177.490 176.600 -0.008 0.000 1.049 221 K CA 2.256 58.533 56.287 -0.017 0.000 0.927 221 K CB 0.095 32.571 32.500 -0.040 0.000 0.714 221 K HN 0.689 nan 8.250 nan 0.000 0.452 222 D N -0.086 120.294 120.400 -0.034 0.000 2.317 222 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 222 D C 1.631 177.934 176.300 0.005 0.000 0.966 222 D CA 0.520 54.510 54.000 -0.016 0.000 0.876 222 D CB 0.131 40.912 40.800 -0.031 0.000 0.927 222 D HN 0.207 nan 8.370 nan 0.000 0.519 223 R N 0.330 120.841 120.500 0.017 0.000 2.300 223 R HA 0.249 4.588 4.340 -0.001 0.000 0.199 223 R C 1.823 178.164 176.300 0.068 0.000 0.920 223 R CA 0.182 56.309 56.100 0.046 0.000 1.046 223 R CB -0.069 30.271 30.300 0.067 0.000 0.984 223 R HN 0.039 nan 8.270 nan 0.000 0.493 224 A N 2.522 125.381 122.820 0.066 0.000 1.917 224 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 224 A C -0.522 177.106 177.584 0.073 0.000 1.182 224 A CA 1.179 53.264 52.037 0.080 0.000 0.633 224 A CB -1.266 17.777 19.000 0.071 0.000 0.819 224 A HN 0.143 nan 8.150 nan 0.000 0.448 225 P HA -0.162 nan 4.420 nan 0.000 0.217 225 P C 1.268 178.595 177.300 0.046 0.000 1.148 225 P CA 0.794 63.923 63.100 0.048 0.000 0.828 225 P CB -0.072 31.649 31.700 0.035 0.000 0.783 226 L N -1.222 120.030 121.223 0.048 0.000 2.046 226 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 226 L C 2.400 179.292 176.870 0.037 0.000 1.077 226 L CA 1.754 56.619 54.840 0.042 0.000 0.747 226 L CB -1.577 40.514 42.059 0.052 0.000 0.896 226 L HN -0.104 nan 8.230 nan 0.000 0.432 227 V N -0.758 119.191 119.914 0.058 0.000 2.283 227 V HA -0.208 3.911 4.120 -0.001 0.000 0.243 227 V C 2.598 178.688 176.094 -0.006 0.000 1.039 227 V CA 1.276 63.599 62.300 0.039 0.000 1.016 227 V CB -0.578 31.299 31.823 0.090 0.000 0.650 227 V HN 0.384 nan 8.190 nan 0.000 0.449 228 R N 0.431 120.970 120.500 0.066 0.000 2.112 228 R HA -0.258 4.081 4.340 -0.001 0.000 0.242 228 R C 2.292 178.607 176.300 0.024 0.000 1.137 228 R CA 2.214 58.365 56.100 0.086 0.000 0.944 228 R CB -0.560 29.808 30.300 0.114 0.000 0.857 228 R HN 0.637 nan 8.270 nan 0.000 0.435 229 E N 0.672 120.886 120.200 0.022 0.000 2.070 229 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 229 E C 2.100 178.695 176.600 -0.009 0.000 1.004 229 E CA 1.499 57.907 56.400 0.012 0.000 0.805 229 E CB -0.238 29.471 29.700 0.014 0.000 0.744 229 E HN 0.416 nan 8.360 nan 0.000 0.451 230 A N 0.901 123.703 122.820 -0.029 0.000 1.930 230 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 230 A C 2.135 179.678 177.584 -0.068 0.000 1.175 230 A CA 1.279 53.289 52.037 -0.045 0.000 0.627 230 A CB -0.234 18.734 19.000 -0.053 0.000 0.815 230 A HN 0.108 nan 8.150 nan 0.000 0.443 231 M N -0.558 118.936 119.600 -0.177 0.000 2.236 231 M HA 0.024 4.503 4.480 -0.001 0.000 0.266 231 M C 2.509 178.792 176.300 -0.029 0.000 1.070 231 M CA 1.288 56.416 55.300 -0.288 0.000 1.137 231 M CB -1.558 30.390 32.600 -1.087 0.000 1.378 231 M HN 0.467 nan 8.290 nan 0.000 0.426 232 A N 0.700 123.510 122.820 -0.016 0.000 1.865 232 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 232 A C 2.428 180.043 177.584 0.052 0.000 1.191 232 A CA 2.211 54.281 52.037 0.056 0.000 0.623 232 A CB -1.609 17.422 19.000 0.053 0.000 0.826 232 A HN 0.491 nan 8.150 nan 0.000 0.444 233 G N -0.673 108.146 108.800 0.032 0.000 2.469 233 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.220 233 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.220 233 G C 1.508 176.430 174.900 0.036 0.000 1.136 233 G CA 1.422 46.537 45.100 0.025 0.000 0.759 233 G HN 0.994 nan 8.290 nan 0.000 0.562 234 A N -0.458 122.408 122.820 0.077 0.000 2.238 234 A HA 0.471 4.791 4.320 -0.001 0.000 0.208 234 A C 1.952 179.550 177.584 0.024 0.000 1.177 234 A CA 1.242 53.340 52.037 0.101 0.000 0.804 234 A CB -0.436 18.710 19.000 0.244 0.000 0.823 234 A HN 1.663 nan 8.150 nan 0.000 0.482 235 G N -1.912 106.909 108.800 0.034 0.000 2.132 235 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.234 235 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.234 235 G C -0.059 174.786 174.900 -0.091 0.000 0.989 235 G CA -0.001 45.072 45.100 -0.045 0.000 0.676 235 G HN 0.295 nan 8.290 nan 0.000 0.522 236 F N 0.340 120.289 119.950 -0.002 0.000 2.410 236 F HA 0.557 5.084 4.527 -0.001 0.000 0.334 236 F C 1.210 177.075 175.800 0.109 0.000 1.134 236 F CA -0.347 57.680 58.000 0.045 0.000 1.227 236 F CB 0.772 39.764 39.000 -0.013 0.000 1.194 236 F HN 0.095 nan 8.300 nan 0.000 0.571 237 R N 3.431 124.134 120.500 0.339 0.000 2.254 237 R HA 0.374 4.714 4.340 -0.001 0.000 0.318 237 R C -2.767 173.734 176.300 0.334 0.000 1.031 237 R CA -1.770 54.487 56.100 0.261 0.000 0.905 237 R CB 0.846 31.238 30.300 0.154 0.000 1.050 237 R HN 0.227 nan 8.270 nan 0.000 0.456 238 P HA 0.012 nan 4.420 nan 0.000 0.271 238 P C -0.211 177.070 177.300 -0.032 0.000 1.220 238 P CA 0.167 63.288 63.100 0.036 0.000 0.768 238 P CB 0.785 32.523 31.700 0.063 0.000 0.848 239 L N 2.630 123.770 121.223 -0.138 0.000 2.362 239 L HA 0.266 4.606 4.340 -0.001 0.000 0.204 239 L C 0.831 177.677 176.870 -0.040 0.000 1.060 239 L CA 0.592 55.406 54.840 -0.043 0.000 0.827 239 L CB -0.085 41.982 42.059 0.013 0.000 1.027 239 L HN 0.443 nan 8.230 nan 0.000 0.474 240 E N -0.661 119.473 120.200 -0.110 0.000 2.389 240 E HA 0.371 4.721 4.350 -0.001 0.000 0.281 240 E C -1.536 174.994 176.600 -0.118 0.000 1.072 240 E CA -0.792 55.569 56.400 -0.065 0.000 0.845 240 E CB 1.362 31.070 29.700 0.014 0.000 1.239 240 E HN -0.018 nan 8.360 nan 0.000 0.434 241 E N 0.316 120.475 120.200 -0.067 0.000 2.256 241 E HA 0.736 5.086 4.350 -0.001 0.000 0.267 241 E C -1.267 175.325 176.600 -0.013 0.000 0.892 241 E CA -1.386 54.983 56.400 -0.053 0.000 0.775 241 E CB 2.235 31.916 29.700 -0.032 0.000 1.207 241 E HN 0.593 nan 8.360 nan 0.000 0.420 242 A N 1.239 124.061 122.820 0.003 0.000 2.449 242 A HA 0.796 5.115 4.320 -0.001 0.000 0.302 242 A C -1.392 176.222 177.584 0.049 0.000 1.048 242 A CA -0.533 51.519 52.037 0.025 0.000 0.708 242 A CB 1.768 20.784 19.000 0.027 0.000 1.274 242 A HN 0.595 nan 8.150 nan 0.000 0.410 243 A N 1.195 124.050 122.820 0.058 0.000 2.386 243 A HA 0.831 5.151 4.320 -0.001 0.000 0.311 243 A C -0.703 176.938 177.584 0.096 0.000 1.068 243 A CA -0.401 51.687 52.037 0.085 0.000 0.743 243 A CB 1.329 20.370 19.000 0.067 0.000 1.258 243 A HN 0.862 nan 8.150 nan 0.000 0.429 244 E N 1.616 121.903 120.200 0.146 0.000 2.302 244 E HA 0.487 4.836 4.350 -0.001 0.000 0.263 244 E C 0.599 177.330 176.600 0.218 0.000 0.897 244 E CA 0.311 56.801 56.400 0.150 0.000 0.809 244 E CB 1.156 30.936 29.700 0.133 0.000 1.270 244 E HN 1.905 nan 8.360 nan 0.000 0.410 245 G N 4.527 113.416 108.800 0.148 0.000 2.561 245 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.289 245 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.289 245 G C 0.623 175.550 174.900 0.045 0.000 1.169 245 G CA 0.560 45.735 45.100 0.125 0.000 0.980 245 G HN 0.720 nan 8.290 nan 0.000 0.550 246 E N -0.052 120.099 120.200 -0.080 0.000 2.476 246 E HA 0.269 4.618 4.350 -0.001 0.000 0.191 246 E C 0.112 176.487 176.600 -0.373 0.000 1.064 246 E CA -0.306 55.917 56.400 -0.294 0.000 0.866 246 E CB 0.065 29.492 29.700 -0.454 0.000 0.952 246 E HN 0.529 nan 8.360 nan 0.000 0.492 247 W N 1.071 122.397 121.300 0.044 0.000 2.639 247 W HA 0.469 5.129 4.660 -0.001 0.000 0.347 247 W C -0.295 176.249 176.519 0.042 0.000 1.067 247 W CA -1.062 56.313 57.345 0.050 0.000 1.218 247 W CB 1.591 31.087 29.460 0.060 0.000 1.393 247 W HN -0.134 nan 8.180 nan 0.000 0.557 248 V N 0.991 121.087 119.914 0.303 0.000 2.960 248 V HA 0.772 4.892 4.120 -0.001 0.000 0.315 248 V C -1.410 174.775 176.094 0.151 0.000 1.087 248 V CA -1.462 60.944 62.300 0.178 0.000 0.982 248 V CB 1.647 33.537 31.823 0.111 0.000 1.039 248 V HN 0.602 nan 8.190 nan 0.000 0.437 249 L N 3.304 124.574 121.223 0.078 0.000 2.346 249 L HA 0.728 5.067 4.340 -0.001 0.000 0.276 249 L C -1.241 175.609 176.870 -0.033 0.000 1.006 249 L CA -0.562 54.292 54.840 0.022 0.000 0.817 249 L CB 1.489 43.553 42.059 0.008 0.000 1.272 249 L HN 0.766 nan 8.230 nan 0.000 0.421 250 L N 5.576 126.751 121.223 -0.080 0.000 2.349 250 L HA 0.736 5.075 4.340 -0.001 0.000 0.278 250 L C -0.298 176.352 176.870 -0.367 0.000 0.996 250 L CA -0.595 54.129 54.840 -0.194 0.000 0.825 250 L CB 1.761 43.804 42.059 -0.028 0.000 1.243 250 L HN 0.727 nan 8.230 nan 0.000 0.412 251 A N 3.602 126.102 122.820 -0.533 0.000 2.304 251 A HA 0.799 5.118 4.320 -0.001 0.000 0.323 251 A C -1.467 175.663 177.584 -0.758 0.000 1.195 251 A CA -0.244 51.481 52.037 -0.520 0.000 0.826 251 A CB 0.542 19.305 19.000 -0.394 0.000 1.184 251 A HN 0.600 nan 8.150 nan 0.000 0.496 252 Y N 0.344 120.540 120.300 -0.174 0.000 2.512 252 Y HA 0.602 5.152 4.550 -0.001 0.000 0.348 252 Y C 0.745 176.691 175.900 0.078 0.000 0.990 252 Y CA -0.480 57.591 58.100 -0.049 0.000 1.033 252 Y CB 2.706 41.046 38.460 -0.199 0.000 1.259 252 Y HN 0.828 nan 8.280 nan 0.000 0.461 253 G N 1.684 110.693 108.800 0.348 0.000 2.470 253 G HA2 0.602 4.561 3.960 -0.001 0.000 0.320 253 G HA3 0.602 4.561 3.960 -0.001 0.000 0.320 253 G C -1.011 174.076 174.900 0.313 0.000 1.245 253 G CA -0.898 44.369 45.100 0.278 0.000 0.935 253 G HN 0.669 nan 8.290 nan 0.000 0.476 254 R N 0.000 120.617 120.500 0.194 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 254 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 254 R CB 0.000 30.081 30.300 -0.366 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535