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 3a4o_1_X DATA FIRST_RESID 7 DATA SEQUENCE DAWEIPRESI KLVKRLGAGQ FGEVWMGYYN NSTKVAVKTL KPGTMSVQAF DATA SEQUENCE LEEANLMKTL QHDKLVRLYA VVTREEPIYI ITEYMAKGSL LDFLKSDEGG DATA SEQUENCE KVLLPKLIDF SAQIAEGMAY IERKNYIHRD LRAANVLVSE SLMCKIADFG DATA SEQUENCE LARVXXXXXX XXXEGAKFPI KWTAPEAINF GCFTIKSDVW SFGILLYEIV DATA SEQUENCE TYGKIPYPGR TNADVMTALS QGYRMPRVEN CPDELYDIMK MCWKEKAEER DATA SEQUENCE PTFDYLQSVL DDFYTATE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.362 176.300 0.104 0.000 2.045 7 D CA 0.000 54.058 54.000 0.097 0.000 0.868 7 D CB 0.000 40.835 40.800 0.058 0.000 0.688 8 A N 0.689 123.559 122.820 0.082 0.000 1.883 8 A HA -0.262 4.063 4.320 0.009 0.000 0.232 8 A C 1.198 178.733 177.584 -0.081 0.000 1.671 8 A CA 1.519 53.522 52.037 -0.056 0.000 0.748 8 A CB -0.938 17.977 19.000 -0.140 0.000 0.850 8 A HN 0.499 nan 8.150 nan 0.000 0.488 9 W N 0.991 122.305 121.300 0.023 0.000 2.888 9 W HA 0.202 4.867 4.660 0.008 0.000 0.412 9 W C 0.169 176.705 176.519 0.029 0.000 0.916 9 W CA 0.008 57.372 57.345 0.032 0.000 2.070 9 W CB -0.387 29.091 29.460 0.030 0.000 0.838 9 W HN 0.351 nan 8.180 nan 0.000 0.717 10 E N 0.832 121.117 120.200 0.141 0.000 2.204 10 E HA 0.444 4.800 4.350 0.009 0.000 0.276 10 E C -0.694 175.941 176.600 0.058 0.000 0.974 10 E CA -0.765 55.693 56.400 0.096 0.000 0.815 10 E CB 2.882 32.622 29.700 0.066 0.000 1.119 10 E HN 0.076 nan 8.360 nan 0.000 0.393 11 I N 3.370 123.961 120.570 0.036 0.000 2.656 11 I HA 0.358 4.534 4.170 0.009 0.000 0.292 11 I C -2.536 173.568 176.117 -0.022 0.000 1.144 11 I CA -2.293 59.008 61.300 0.001 0.000 1.038 11 I CB 2.655 40.617 38.000 -0.063 0.000 1.244 11 I HN 0.288 nan 8.210 nan 0.000 0.420 12 P HA 0.292 nan 4.420 nan 0.000 0.274 12 P C -0.657 176.613 177.300 -0.050 0.000 1.246 12 P CA -0.327 62.757 63.100 -0.027 0.000 0.795 12 P CB 1.145 32.842 31.700 -0.006 0.000 1.006 13 R N 0.415 120.876 120.500 -0.064 0.000 2.745 13 R HA 0.011 4.357 4.340 0.009 0.000 0.251 13 R C 1.157 177.437 176.300 -0.035 0.000 1.257 13 R CA -0.059 55.994 56.100 -0.079 0.000 1.102 13 R CB -0.005 30.230 30.300 -0.108 0.000 1.151 13 R HN 0.619 nan 8.270 nan 0.000 0.571 14 E N -1.718 118.467 120.200 -0.025 0.000 4.145 14 E HA -0.294 4.062 4.350 0.009 0.000 0.296 14 E C 0.866 177.483 176.600 0.028 0.000 0.666 14 E CA 2.013 58.413 56.400 0.001 0.000 1.214 14 E CB -1.692 28.008 29.700 -0.001 0.000 1.679 14 E HN 0.636 nan 8.360 nan 0.000 0.406 15 S N 0.234 115.950 115.700 0.027 0.000 2.528 15 S HA 0.244 4.720 4.470 0.009 0.000 0.219 15 S C 1.014 175.654 174.600 0.067 0.000 0.985 15 S CA 0.084 58.324 58.200 0.068 0.000 0.914 15 S CB 0.258 63.492 63.200 0.057 0.000 0.776 15 S HN 0.264 nan 8.310 nan 0.000 0.526 16 I N 2.772 123.369 120.570 0.044 0.000 2.330 16 I HA 0.474 4.649 4.170 0.009 0.000 0.289 16 I C -0.193 175.980 176.117 0.094 0.000 1.001 16 I CA -0.415 60.933 61.300 0.080 0.000 1.193 16 I CB 1.461 39.547 38.000 0.143 0.000 1.345 16 I HN 0.118 nan 8.210 nan 0.000 0.461 17 K N 8.444 128.915 120.400 0.118 0.000 2.449 17 K HA 0.435 4.760 4.320 0.009 0.000 0.257 17 K C -0.991 175.644 176.600 0.057 0.000 0.989 17 K CA -0.531 55.819 56.287 0.104 0.000 0.916 17 K CB 0.892 33.502 32.500 0.183 0.000 1.136 17 K HN 0.548 nan 8.250 nan 0.000 0.439 18 L N 4.643 125.836 121.223 -0.051 0.000 2.416 18 L HA 0.169 4.514 4.340 0.009 0.000 0.272 18 L C 0.928 177.779 176.870 -0.032 0.000 1.161 18 L CA -0.408 54.352 54.840 -0.133 0.000 0.845 18 L CB 0.895 42.646 42.059 -0.513 0.000 1.119 18 L HN 0.372 nan 8.230 nan 0.000 0.464 19 V N 1.335 121.303 119.914 0.090 0.000 4.508 19 V HA 0.142 4.267 4.120 0.009 0.000 0.169 19 V C 0.348 176.620 176.094 0.296 0.000 1.084 19 V CA -0.241 62.144 62.300 0.142 0.000 1.371 19 V CB 0.011 31.864 31.823 0.048 0.000 1.878 19 V HN 0.643 nan 8.190 nan 0.000 0.506 20 K N 0.462 120.965 120.400 0.171 0.000 2.258 20 K HA 0.207 4.532 4.320 0.009 0.000 0.264 20 K C 0.916 177.531 176.600 0.024 0.000 1.007 20 K CA 0.164 56.506 56.287 0.092 0.000 0.941 20 K CB 0.831 33.314 32.500 -0.028 0.000 0.966 20 K HN 0.195 nan 8.250 nan 0.000 0.480 21 R N 2.874 123.181 120.500 -0.322 0.000 2.246 21 R HA 0.155 4.500 4.340 0.009 0.000 0.199 21 R C 0.698 176.607 176.300 -0.652 0.000 0.984 21 R CA 0.337 55.854 56.100 -0.972 0.000 1.015 21 R CB -0.501 29.292 30.300 -0.846 0.000 0.930 21 R HN 0.636 nan 8.270 nan 0.000 0.475 22 L N -1.145 119.885 121.223 -0.323 0.000 6.032 22 L HA -0.351 3.994 4.340 0.009 0.000 0.053 22 L C 0.893 177.629 176.870 -0.223 0.000 2.286 22 L CA 1.488 56.205 54.840 -0.205 0.000 1.682 22 L CB -1.557 40.406 42.059 -0.160 0.000 2.737 22 L HN 0.447 nan 8.230 nan 0.000 0.986 23 G N -1.386 107.298 108.800 -0.194 0.000 2.685 23 G HA2 0.818 4.784 3.960 0.009 0.000 0.298 23 G HA3 0.818 4.784 3.960 0.009 0.000 0.298 23 G C -1.193 173.603 174.900 -0.173 0.000 1.277 23 G CA 0.140 45.142 45.100 -0.163 0.000 0.986 23 G HN 1.066 nan 8.290 nan 0.000 0.487 24 A N -1.670 121.072 122.820 -0.130 0.000 2.567 24 A HA 1.022 5.347 4.320 0.009 0.000 0.289 24 A C 0.063 177.603 177.584 -0.074 0.000 1.177 24 A CA 0.112 52.088 52.037 -0.102 0.000 0.694 24 A CB 1.418 20.345 19.000 -0.123 0.000 1.292 24 A HN 2.013 nan 8.150 nan 0.000 0.425 25 G N -1.596 107.163 108.800 -0.069 0.000 2.976 25 G HA2 0.451 4.417 3.960 0.009 0.000 0.276 25 G HA3 0.451 4.417 3.960 0.009 0.000 0.276 25 G C -0.461 174.310 174.900 -0.215 0.000 1.207 25 G CA 0.413 45.451 45.100 -0.103 0.000 0.803 25 G HN 0.825 nan 8.290 nan 0.000 0.572 26 Q N -0.447 119.084 119.800 -0.449 0.000 2.212 26 Q HA 0.426 4.771 4.340 0.009 0.000 0.213 26 Q C -0.628 174.620 176.000 -1.253 0.000 0.874 26 Q CA 0.295 55.605 55.803 -0.822 0.000 0.965 26 Q CB -0.420 27.723 28.738 -0.992 0.000 1.074 26 Q HN 0.352 nan 8.270 nan 0.000 0.473 27 F N -2.005 117.917 119.950 -0.046 0.000 2.988 27 F HA 0.606 5.138 4.527 0.009 0.000 0.333 27 F C 0.654 176.393 175.800 -0.101 0.000 1.243 27 F CA -0.095 57.868 58.000 -0.061 0.000 1.041 27 F CB 1.037 40.024 39.000 -0.022 0.000 1.354 27 F HN 0.125 nan 8.300 nan 0.000 0.505 28 G N 0.409 109.216 108.800 0.012 0.000 2.316 28 G HA2 0.222 4.187 3.960 0.009 0.000 0.349 28 G HA3 0.222 4.187 3.960 0.009 0.000 0.349 28 G C -1.222 173.694 174.900 0.027 0.000 1.274 28 G CA -0.914 44.185 45.100 -0.001 0.000 1.018 28 G HN 0.064 nan 8.290 nan 0.000 0.486 29 E N -1.969 118.264 120.200 0.056 0.000 2.446 29 E HA 0.687 5.042 4.350 0.009 0.000 0.267 29 E C -1.213 175.388 176.600 0.001 0.000 0.955 29 E CA -1.059 55.331 56.400 -0.016 0.000 0.842 29 E CB 2.521 32.159 29.700 -0.104 0.000 1.504 29 E HN 0.685 nan 8.360 nan 0.000 0.438 30 V N 0.478 120.303 119.914 -0.148 0.000 2.483 30 V HA 0.403 4.528 4.120 0.009 0.000 0.297 30 V C -1.337 174.610 176.094 -0.245 0.000 1.027 30 V CA -0.914 61.330 62.300 -0.094 0.000 0.855 30 V CB 0.506 32.290 31.823 -0.065 0.000 0.995 30 V HN 0.579 nan 8.190 nan 0.000 0.424 31 W N 3.607 124.839 121.300 -0.114 0.000 2.576 31 W HA 0.607 5.272 4.660 0.009 0.000 0.360 31 W C 0.920 177.336 176.519 -0.173 0.000 1.109 31 W CA -0.897 56.369 57.345 -0.132 0.000 1.237 31 W CB 1.594 30.966 29.460 -0.146 0.000 1.369 31 W HN 0.420 nan 8.180 nan 0.000 0.609 32 M N 2.456 122.083 119.600 0.045 0.000 2.493 32 M HA 0.231 4.717 4.480 0.009 0.000 0.244 32 M C 0.815 176.927 176.300 -0.314 0.000 1.182 32 M CA 0.177 55.349 55.300 -0.213 0.000 0.981 32 M CB -1.440 30.999 32.600 -0.268 0.000 1.551 32 M HN 0.632 nan 8.290 nan 0.000 0.476 33 G N 1.183 109.884 108.800 -0.165 0.000 2.408 33 G HA2 -0.162 3.803 3.960 0.009 0.000 0.955 33 G HA3 -0.162 3.803 3.960 0.009 0.000 0.955 33 G C -1.086 173.532 174.900 -0.471 0.000 1.178 33 G CA 0.192 45.156 45.100 -0.228 0.000 1.504 33 G HN 0.571 nan 8.290 nan 0.000 0.848 34 Y N -3.126 117.208 120.300 0.055 0.000 2.562 34 Y HA 0.446 5.001 4.550 0.008 0.000 0.345 34 Y C -0.905 175.092 175.900 0.161 0.000 1.045 34 Y CA -0.977 57.181 58.100 0.096 0.000 1.028 34 Y CB 2.092 40.597 38.460 0.075 0.000 1.297 34 Y HN 0.504 nan 8.280 nan 0.000 0.463 35 Y N 3.167 123.609 120.300 0.238 0.000 2.402 35 Y HA 0.306 4.862 4.550 0.009 0.000 0.332 35 Y C 0.399 176.366 175.900 0.112 0.000 0.960 35 Y CA -1.558 56.631 58.100 0.149 0.000 1.228 35 Y CB 0.168 38.702 38.460 0.123 0.000 1.120 35 Y HN 0.872 nan 8.280 nan 0.000 0.491 36 N N 4.995 123.972 118.700 0.462 0.000 2.696 36 N HA -0.375 4.370 4.740 0.009 0.000 0.249 36 N C -0.671 174.921 175.510 0.136 0.000 1.090 36 N CA 0.936 54.137 53.050 0.252 0.000 0.716 36 N CB -0.946 37.678 38.487 0.229 0.000 1.020 36 N HN 0.931 nan 8.380 nan 0.000 0.548 37 N N -2.664 116.124 118.700 0.147 0.000 6.832 37 N HA -0.292 4.454 4.740 0.009 0.000 0.417 37 N C 0.616 176.142 175.510 0.026 0.000 0.938 37 N CA 1.283 54.322 53.050 -0.018 0.000 1.317 37 N CB -1.131 37.296 38.487 -0.099 0.000 0.820 37 N HN 0.421 nan 8.380 nan 0.000 0.305 38 S N -5.497 110.148 115.700 -0.092 0.000 3.002 38 S HA -0.294 4.181 4.470 0.009 0.000 0.289 38 S C -0.007 174.675 174.600 0.136 0.000 1.309 38 S CA 1.918 60.120 58.200 0.003 0.000 1.195 38 S CB -2.148 61.044 63.200 -0.014 0.000 1.433 38 S HN 1.304 nan 8.310 nan 0.000 0.711 39 T N 1.977 116.714 114.554 0.304 0.000 2.985 39 T HA 0.513 4.869 4.350 0.009 0.000 0.315 39 T C -0.771 174.126 174.700 0.329 0.000 1.001 39 T CA -0.999 61.279 62.100 0.297 0.000 1.016 39 T CB 1.540 70.534 68.868 0.210 0.000 0.993 39 T HN 0.369 nan 8.240 nan 0.000 0.454 40 K N 2.019 122.554 120.400 0.223 0.000 2.453 40 K HA 0.451 4.776 4.320 0.009 0.000 0.280 40 K C -0.335 176.263 176.600 -0.003 0.000 1.045 40 K CA -0.326 55.939 56.287 -0.036 0.000 1.059 40 K CB 0.379 32.889 32.500 0.016 0.000 0.901 40 K HN 0.350 nan 8.250 nan 0.000 0.475 41 V N 1.537 121.364 119.914 -0.146 0.000 2.971 41 V HA 0.691 4.816 4.120 0.009 0.000 0.309 41 V C -1.312 174.718 176.094 -0.106 0.000 1.130 41 V CA -0.860 61.437 62.300 -0.004 0.000 0.964 41 V CB 2.148 34.055 31.823 0.140 0.000 1.029 41 V HN 0.876 nan 8.190 nan 0.000 0.427 42 A N 4.161 126.968 122.820 -0.021 0.000 2.312 42 A HA 0.845 5.170 4.320 0.009 0.000 0.326 42 A C -0.863 176.714 177.584 -0.011 0.000 1.172 42 A CA -0.429 51.594 52.037 -0.022 0.000 0.821 42 A CB 1.627 20.655 19.000 0.047 0.000 1.166 42 A HN 1.453 nan 8.150 nan 0.000 0.493 43 V N 2.900 122.801 119.914 -0.022 0.000 2.531 43 V HA 0.485 4.611 4.120 0.009 0.000 0.301 43 V C -0.313 175.751 176.094 -0.050 0.000 1.034 43 V CA -0.778 61.464 62.300 -0.096 0.000 0.865 43 V CB 1.510 33.153 31.823 -0.300 0.000 0.995 43 V HN 0.928 nan 8.190 nan 0.000 0.424 44 K N 4.479 124.888 120.400 0.015 0.000 2.312 44 K HA 0.339 4.664 4.320 0.009 0.000 0.287 44 K C 0.871 177.671 176.600 0.333 0.000 1.062 44 K CA 0.047 56.453 56.287 0.199 0.000 0.934 44 K CB 1.273 33.896 32.500 0.204 0.000 1.027 44 K HN 0.915 nan 8.250 nan 0.000 0.478 45 T N 3.712 118.406 114.554 0.234 0.000 2.559 45 T HA -0.053 4.303 4.350 0.009 0.000 0.251 45 T C 0.134 174.768 174.700 -0.109 0.000 1.122 45 T CA 0.550 62.727 62.100 0.128 0.000 1.231 45 T CB -0.141 68.823 68.868 0.160 0.000 0.881 45 T HN 0.656 nan 8.240 nan 0.000 0.397 46 L N 1.070 122.118 121.223 -0.291 0.000 1.989 46 L HA -0.078 4.268 4.340 0.009 0.000 0.641 46 L C -0.692 176.009 176.870 -0.283 0.000 1.008 46 L CA -0.005 54.444 54.840 -0.651 0.000 1.343 46 L CB -0.589 40.319 42.059 -1.918 0.000 2.115 46 L HN 0.330 nan 8.230 nan 0.000 1.011 47 K N 7.158 127.475 120.400 -0.139 0.000 2.248 47 K HA 0.552 4.878 4.320 0.009 0.000 0.281 47 K C -2.326 174.242 176.600 -0.054 0.000 1.054 47 K CA -1.695 54.553 56.287 -0.064 0.000 0.903 47 K CB 1.064 33.547 32.500 -0.030 0.000 1.077 47 K HN 0.387 nan 8.250 nan 0.000 0.474 48 P HA -0.125 nan 4.420 nan 0.000 0.267 48 P C 0.342 177.639 177.300 -0.006 0.000 1.175 48 P CA 1.347 64.434 63.100 -0.022 0.000 0.763 48 P CB 0.323 32.016 31.700 -0.013 0.000 0.795 49 G N 1.163 109.967 108.800 0.006 0.000 2.175 49 G HA2 -0.322 3.643 3.960 0.009 0.000 0.265 49 G HA3 -0.322 3.643 3.960 0.009 0.000 0.265 49 G C 0.998 175.918 174.900 0.033 0.000 0.979 49 G CA 0.825 45.935 45.100 0.018 0.000 0.663 49 G HN 0.644 nan 8.290 nan 0.000 0.533 50 T N -1.911 112.669 114.554 0.044 0.000 3.044 50 T HA 0.462 4.818 4.350 0.009 0.000 0.237 50 T C 2.056 176.885 174.700 0.215 0.000 1.001 50 T CA 1.557 63.711 62.100 0.090 0.000 1.160 50 T CB -0.125 68.774 68.868 0.052 0.000 0.889 50 T HN 0.149 nan 8.240 nan 0.000 0.442 51 M N -0.412 119.290 119.600 0.171 0.000 2.586 51 M HA 0.474 4.959 4.480 0.009 0.000 0.150 51 M C 0.977 177.310 176.300 0.055 0.000 1.550 51 M CA 0.208 55.579 55.300 0.118 0.000 1.553 51 M CB 0.242 32.878 32.600 0.060 0.000 0.785 51 M HN 0.163 nan 8.290 nan 0.000 0.609 52 S N -1.667 114.054 115.700 0.036 0.000 4.226 52 S HA 0.359 4.834 4.470 0.009 0.000 0.206 52 S C -0.182 174.441 174.600 0.038 0.000 1.207 52 S CA 0.220 58.442 58.200 0.036 0.000 1.174 52 S CB 0.983 64.208 63.200 0.041 0.000 1.984 52 S HN 0.367 nan 8.310 nan 0.000 0.668 53 V N 1.221 121.179 119.914 0.072 0.000 4.472 53 V HA 0.251 4.376 4.120 0.009 0.000 0.397 53 V C -0.021 176.135 176.094 0.104 0.000 1.823 53 V CA 0.967 63.327 62.300 0.099 0.000 1.781 53 V CB 0.027 31.886 31.823 0.061 0.000 1.044 53 V HN 0.795 nan 8.190 nan 0.000 0.401 54 Q N -0.194 119.656 119.800 0.083 0.000 2.288 54 Q HA 0.539 4.885 4.340 0.009 0.000 0.256 54 Q C 1.644 177.673 176.000 0.048 0.000 0.835 54 Q CA 0.848 56.684 55.803 0.055 0.000 0.958 54 Q CB 0.697 29.455 28.738 0.034 0.000 1.125 54 Q HN 0.495 nan 8.270 nan 0.000 0.513 55 A N 0.387 123.246 122.820 0.064 0.000 1.984 55 A HA 0.088 4.413 4.320 0.009 0.000 0.214 55 A C 1.624 179.258 177.584 0.083 0.000 1.173 55 A CA 0.466 52.527 52.037 0.041 0.000 0.673 55 A CB -0.490 18.518 19.000 0.014 0.000 0.830 55 A HN 0.418 nan 8.150 nan 0.000 0.453 56 F N 0.033 119.963 119.950 -0.033 0.000 2.367 56 F HA 0.180 4.713 4.527 0.009 0.000 0.298 56 F C 1.336 177.129 175.800 -0.013 0.000 1.094 56 F CA 0.883 58.872 58.000 -0.019 0.000 1.409 56 F CB 0.083 39.093 39.000 0.016 0.000 1.064 56 F HN 0.077 nan 8.300 nan 0.000 0.528 57 L N -0.001 121.270 121.223 0.080 0.000 2.653 57 L HA 0.088 4.434 4.340 0.009 0.000 0.231 57 L C 1.937 178.776 176.870 -0.051 0.000 1.153 57 L CA 0.054 54.885 54.840 -0.014 0.000 0.933 57 L CB -0.234 41.854 42.059 0.049 0.000 1.175 57 L HN 0.120 nan 8.230 nan 0.000 0.473 58 E N 0.915 121.087 120.200 -0.048 0.000 2.110 58 E HA -0.154 4.201 4.350 0.009 0.000 0.193 58 E C 1.614 178.161 176.600 -0.089 0.000 0.950 58 E CA 0.790 57.158 56.400 -0.053 0.000 0.840 58 E CB 0.239 29.924 29.700 -0.025 0.000 0.809 58 E HN 0.323 nan 8.360 nan 0.000 0.465 59 E N 0.678 120.817 120.200 -0.102 0.000 2.478 59 E HA -0.013 4.342 4.350 0.009 0.000 0.198 59 E C 1.314 177.815 176.600 -0.164 0.000 1.046 59 E CA 0.717 57.052 56.400 -0.108 0.000 0.870 59 E CB 0.062 29.708 29.700 -0.090 0.000 0.818 59 E HN 0.253 nan 8.360 nan 0.000 0.527 60 A N 0.674 123.371 122.820 -0.206 0.000 2.169 60 A HA -0.050 4.276 4.320 0.009 0.000 0.212 60 A C 1.478 178.893 177.584 -0.281 0.000 1.153 60 A CA 0.743 52.632 52.037 -0.246 0.000 0.756 60 A CB -0.269 18.581 19.000 -0.249 0.000 0.813 60 A HN 0.278 nan 8.150 nan 0.000 0.471 61 N N -0.405 118.149 118.700 -0.243 0.000 2.415 61 N HA 0.154 4.900 4.740 0.009 0.000 0.174 61 N C 1.370 176.715 175.510 -0.275 0.000 1.048 61 N CA 0.256 53.139 53.050 -0.278 0.000 0.895 61 N CB -0.198 38.176 38.487 -0.187 0.000 1.036 61 N HN 0.358 nan 8.380 nan 0.000 0.449 62 L N 0.962 122.038 121.223 -0.245 0.000 1.955 62 L HA -0.190 4.155 4.340 0.009 0.000 0.213 62 L C 2.371 178.986 176.870 -0.424 0.000 1.072 62 L CA 1.649 56.300 54.840 -0.315 0.000 0.755 62 L CB -0.543 41.336 42.059 -0.299 0.000 0.888 62 L HN 0.328 nan 8.230 nan 0.000 0.432 63 M N -1.320 118.033 119.600 -0.412 0.000 2.476 63 M HA -0.133 4.352 4.480 0.009 0.000 0.262 63 M C 1.897 178.019 176.300 -0.297 0.000 1.079 63 M CA 1.516 56.590 55.300 -0.376 0.000 1.104 63 M CB -0.487 31.954 32.600 -0.265 0.000 1.409 63 M HN -0.002 nan 8.290 nan 0.000 0.467 64 K N 0.683 120.856 120.400 -0.378 0.000 2.574 64 K HA -0.064 4.261 4.320 0.009 0.000 0.193 64 K C 1.139 177.491 176.600 -0.413 0.000 1.035 64 K CA 1.366 57.307 56.287 -0.576 0.000 0.982 64 K CB 0.160 32.205 32.500 -0.759 0.000 0.795 64 K HN 0.488 nan 8.250 nan 0.000 0.491 65 T N -1.605 112.791 114.554 -0.262 0.000 3.326 65 T HA 0.212 4.568 4.350 0.009 0.000 0.302 65 T C 0.816 175.437 174.700 -0.131 0.000 0.908 65 T CA -0.391 61.623 62.100 -0.143 0.000 0.933 65 T CB 0.099 68.890 68.868 -0.128 0.000 1.194 65 T HN 0.049 nan 8.240 nan 0.000 0.585 66 L N 0.634 121.739 121.223 -0.197 0.000 2.208 66 L HA 0.398 4.744 4.340 0.009 0.000 0.196 66 L C 0.377 177.265 176.870 0.030 0.000 1.130 66 L CA 0.160 54.913 54.840 -0.145 0.000 0.791 66 L CB -0.374 41.459 42.059 -0.377 0.000 0.969 66 L HN 0.364 nan 8.230 nan 0.000 0.468 67 Q N 0.756 120.528 119.800 -0.045 0.000 3.028 67 Q HA -0.266 4.080 4.340 0.009 0.000 0.065 67 Q C -0.792 175.133 176.000 -0.125 0.000 1.599 67 Q CA 0.815 56.596 55.803 -0.036 0.000 0.356 67 Q CB -1.158 27.592 28.738 0.019 0.000 0.600 67 Q HN 0.534 nan 8.270 nan 0.000 0.321 68 H N 0.780 119.669 119.070 -0.302 0.000 3.037 68 H HA 0.148 4.710 4.556 0.010 0.000 0.336 68 H C -0.124 175.068 175.328 -0.227 0.000 1.323 68 H CA -0.269 55.506 56.048 -0.454 0.000 1.159 68 H CB 0.978 30.176 29.762 -0.940 0.000 1.882 68 H HN 0.469 nan 8.280 nan 0.000 0.535 69 D N 1.565 121.357 120.400 -1.015 0.000 2.392 69 D HA -0.058 4.587 4.640 0.009 0.000 0.228 69 D C 0.285 176.311 176.300 -0.456 0.000 1.003 69 D CA 0.328 53.956 54.000 -0.619 0.000 0.917 69 D CB 0.367 40.862 40.800 -0.509 0.000 0.890 69 D HN 0.182 nan 8.370 nan 0.000 0.532 70 K N 0.095 120.246 120.400 -0.415 0.000 2.478 70 K HA 0.262 4.588 4.320 0.009 0.000 0.205 70 K C -0.396 176.261 176.600 0.095 0.000 1.033 70 K CA -0.384 55.895 56.287 -0.014 0.000 1.091 70 K CB 0.972 33.581 32.500 0.182 0.000 0.844 70 K HN 0.092 nan 8.250 nan 0.000 0.507 71 L N 0.485 121.748 121.223 0.067 0.000 2.404 71 L HA 0.298 4.643 4.340 0.009 0.000 0.272 71 L C -0.130 176.776 176.870 0.061 0.000 0.980 71 L CA -0.749 54.177 54.840 0.142 0.000 0.836 71 L CB 1.860 44.055 42.059 0.227 0.000 1.238 71 L HN -0.286 nan 8.230 nan 0.000 0.408 72 V N 3.893 123.834 119.914 0.045 0.000 2.628 72 V HA -0.135 3.990 4.120 0.009 0.000 0.282 72 V C 1.023 177.100 176.094 -0.027 0.000 0.968 72 V CA 0.536 62.822 62.300 -0.023 0.000 1.171 72 V CB -0.958 30.846 31.823 -0.031 0.000 0.899 72 V HN 0.610 nan 8.190 nan 0.000 0.462 73 R N 3.461 123.921 120.500 -0.066 0.000 2.490 73 R HA 0.313 4.658 4.340 0.009 0.000 0.278 73 R C 0.664 176.887 176.300 -0.127 0.000 1.069 73 R CA -0.815 55.252 56.100 -0.055 0.000 1.080 73 R CB 0.650 30.955 30.300 0.008 0.000 1.030 73 R HN 0.568 nan 8.270 nan 0.000 0.491 74 L N 2.350 123.545 121.223 -0.046 0.000 2.066 74 L HA -0.247 4.099 4.340 0.009 0.000 0.221 74 L C 0.635 177.576 176.870 0.119 0.000 0.867 74 L CA 1.842 56.677 54.840 -0.009 0.000 1.429 74 L CB -0.292 41.770 42.059 0.005 0.000 1.218 74 L HN 0.860 nan 8.230 nan 0.000 0.523 75 Y N -3.914 116.498 120.300 0.186 0.000 2.257 75 Y HA 0.216 4.771 4.550 0.008 0.000 0.109 75 Y C -0.132 175.970 175.900 0.337 0.000 0.994 75 Y CA -0.549 57.692 58.100 0.235 0.000 1.714 75 Y CB -0.752 37.821 38.460 0.188 0.000 1.091 75 Y HN 0.670 nan 8.280 nan 0.000 0.228 76 A N 0.448 123.548 122.820 0.467 0.000 2.599 76 A HA 0.671 4.996 4.320 0.009 0.000 0.290 76 A C -1.712 176.011 177.584 0.231 0.000 1.101 76 A CA 0.074 52.335 52.037 0.374 0.000 0.674 76 A CB 1.514 20.656 19.000 0.236 0.000 1.277 76 A HN 0.636 nan 8.150 nan 0.000 0.419 77 V N -1.936 118.098 119.914 0.200 0.000 3.001 77 V HA 0.937 5.063 4.120 0.009 0.000 0.314 77 V C -1.129 175.036 176.094 0.118 0.000 1.099 77 V CA -0.737 61.645 62.300 0.136 0.000 0.989 77 V CB 1.775 33.656 31.823 0.096 0.000 1.040 77 V HN 1.110 nan 8.190 nan 0.000 0.434 78 V N 2.626 122.616 119.914 0.127 0.000 2.439 78 V HA 0.661 4.786 4.120 0.009 0.000 0.277 78 V C -0.142 175.963 176.094 0.017 0.000 1.008 78 V CA 0.362 62.681 62.300 0.033 0.000 0.846 78 V CB 1.046 32.841 31.823 -0.048 0.000 1.031 78 V HN 1.200 nan 8.190 nan 0.000 0.441 79 T N 5.144 119.708 114.554 0.016 0.000 3.422 79 T HA 0.421 4.776 4.350 0.009 0.000 0.327 79 T C -0.075 174.632 174.700 0.011 0.000 0.840 79 T CA -0.311 61.806 62.100 0.028 0.000 1.126 79 T CB 0.280 69.204 68.868 0.093 0.000 1.008 79 T HN 0.458 nan 8.240 nan 0.000 0.485 80 R N 2.436 122.925 120.500 -0.019 0.000 2.504 80 R HA 0.260 4.605 4.340 0.009 0.000 0.396 80 R C -0.718 175.566 176.300 -0.026 0.000 0.896 80 R CA -0.058 56.033 56.100 -0.015 0.000 1.152 80 R CB 0.696 30.984 30.300 -0.020 0.000 1.681 80 R HN 0.749 nan 8.270 nan 0.000 0.537 81 E N 1.192 121.371 120.200 -0.035 0.000 4.201 81 E HA -0.028 4.328 4.350 0.009 0.000 0.384 81 E C -1.446 175.122 176.600 -0.054 0.000 1.071 81 E CA 0.018 56.395 56.400 -0.038 0.000 0.820 81 E CB 0.399 30.072 29.700 -0.045 0.000 1.222 81 E HN 0.149 nan 8.360 nan 0.000 0.546 82 E N 4.870 125.053 120.200 -0.029 0.000 2.696 82 E HA -0.009 4.346 4.350 0.009 0.000 0.270 82 E C -1.841 174.731 176.600 -0.046 0.000 0.958 82 E CA -0.290 56.096 56.400 -0.023 0.000 0.964 82 E CB 0.200 29.894 29.700 -0.010 0.000 0.948 82 E HN 0.306 nan 8.360 nan 0.000 0.472 83 P HA 0.105 nan 4.420 nan 0.000 0.275 83 P C -0.357 176.975 177.300 0.054 0.000 1.266 83 P CA 0.020 63.156 63.100 0.060 0.000 0.793 83 P CB 0.715 32.556 31.700 0.235 0.000 1.074 84 I N 0.549 121.239 120.570 0.199 0.000 2.377 84 I HA 0.297 4.473 4.170 0.009 0.000 0.293 84 I C -0.136 176.413 176.117 0.720 0.000 0.987 84 I CA -0.761 60.727 61.300 0.312 0.000 1.185 84 I CB 0.746 38.939 38.000 0.321 0.000 1.341 84 I HN 0.225 nan 8.210 nan 0.000 0.455 85 Y N 5.660 126.105 120.300 0.242 0.000 2.549 85 Y HA 0.630 5.186 4.550 0.010 0.000 0.339 85 Y C 0.029 175.990 175.900 0.102 0.000 1.053 85 Y CA -1.782 56.444 58.100 0.211 0.000 1.105 85 Y CB 1.803 40.322 38.460 0.099 0.000 1.258 85 Y HN 0.289 nan 8.280 nan 0.000 0.478 86 I N 4.720 125.386 120.570 0.160 0.000 2.560 86 I HA 0.224 4.399 4.170 0.009 0.000 0.278 86 I C -1.238 174.888 176.117 0.016 0.000 1.089 86 I CA -0.532 60.760 61.300 -0.014 0.000 1.086 86 I CB 1.074 38.926 38.000 -0.246 0.000 1.202 86 I HN 0.278 nan 8.210 nan 0.000 0.471 87 I N 5.074 125.690 120.570 0.077 0.000 2.337 87 I HA 0.343 4.518 4.170 0.009 0.000 0.291 87 I C 0.789 176.956 176.117 0.082 0.000 1.046 87 I CA 0.094 61.454 61.300 0.099 0.000 1.324 87 I CB 0.339 38.428 38.000 0.147 0.000 1.409 87 I HN 0.559 nan 8.210 nan 0.000 0.494 88 T N 1.727 116.247 114.554 -0.058 0.000 2.831 88 T HA 0.437 4.792 4.350 0.009 0.000 0.287 88 T C -0.104 174.289 174.700 -0.512 0.000 1.070 88 T CA -0.882 61.007 62.100 -0.351 0.000 1.010 88 T CB 1.898 70.632 68.868 -0.224 0.000 1.264 88 T HN 0.547 nan 8.240 nan 0.000 0.532 89 E N -0.136 119.606 120.200 -0.764 0.000 2.459 89 E HA 0.071 4.426 4.350 0.009 0.000 0.264 89 E C -1.372 175.194 176.600 -0.056 0.000 1.055 89 E CA -0.079 56.071 56.400 -0.417 0.000 0.957 89 E CB 0.230 29.759 29.700 -0.285 0.000 0.952 89 E HN 0.563 nan 8.360 nan 0.000 0.448 90 Y N 3.588 123.847 120.300 -0.067 0.000 2.377 90 Y HA 0.266 4.823 4.550 0.011 0.000 0.339 90 Y C -0.558 175.321 175.900 -0.034 0.000 1.011 90 Y CA -1.133 56.945 58.100 -0.037 0.000 1.093 90 Y CB 1.130 39.592 38.460 0.003 0.000 1.201 90 Y HN 0.378 nan 8.280 nan 0.000 0.455 91 M N 6.706 125.873 119.600 -0.721 0.000 3.003 91 M HA 0.328 4.813 4.480 0.009 0.000 0.221 91 M C 1.269 177.080 176.300 -0.816 0.000 1.126 91 M CA -0.198 54.718 55.300 -0.640 0.000 0.778 91 M CB -0.202 32.211 32.600 -0.312 0.000 1.380 91 M HN 0.907 nan 8.290 nan 0.000 0.508 92 A N 1.457 123.454 122.820 -1.371 0.000 1.925 92 A HA -0.331 3.995 4.320 0.009 0.000 0.244 92 A C 2.188 179.660 177.584 -0.186 0.000 1.963 92 A CA 2.659 54.337 52.037 -0.598 0.000 0.753 92 A CB -0.571 18.299 19.000 -0.217 0.000 0.842 92 A HN 0.516 nan 8.150 nan 0.000 0.530 93 K N -1.296 119.001 120.400 -0.170 0.000 2.103 93 K HA 0.211 4.536 4.320 0.009 0.000 0.207 93 K C 1.390 177.986 176.600 -0.007 0.000 1.048 93 K CA 1.203 57.471 56.287 -0.032 0.000 0.930 93 K CB -0.826 31.602 32.500 -0.119 0.000 0.716 93 K HN 1.502 nan 8.250 nan 0.000 0.444 94 G N -0.675 108.071 108.800 -0.090 0.000 2.698 94 G HA2 -0.259 3.707 3.960 0.009 0.000 0.225 94 G HA3 -0.259 3.707 3.960 0.009 0.000 0.225 94 G C -0.371 174.486 174.900 -0.072 0.000 1.345 94 G CA -0.307 44.761 45.100 -0.053 0.000 0.871 94 G HN 0.259 nan 8.290 nan 0.000 0.540 95 S N -1.113 114.553 115.700 -0.056 0.000 2.561 95 S HA 0.114 4.589 4.470 0.009 0.000 0.294 95 S C 1.815 176.376 174.600 -0.066 0.000 1.294 95 S CA 0.664 58.819 58.200 -0.075 0.000 1.055 95 S CB 0.548 63.714 63.200 -0.057 0.000 0.819 95 S HN 1.866 nan 8.310 nan 0.000 0.503 96 L N 5.830 126.973 121.223 -0.133 0.000 2.141 96 L HA 0.028 4.373 4.340 0.009 0.000 0.209 96 L C 1.919 178.766 176.870 -0.039 0.000 1.094 96 L CA 1.644 56.386 54.840 -0.164 0.000 0.763 96 L CB -0.597 41.286 42.059 -0.293 0.000 0.908 96 L HN 0.813 nan 8.230 nan 0.000 0.437 97 L N -0.292 120.908 121.223 -0.038 0.000 1.994 97 L HA -0.213 4.132 4.340 0.009 0.000 0.208 97 L C 2.094 178.981 176.870 0.029 0.000 1.071 97 L CA 2.118 56.957 54.840 -0.001 0.000 0.745 97 L CB -1.010 41.049 42.059 0.000 0.000 0.892 97 L HN 0.332 nan 8.230 nan 0.000 0.431 98 D N -0.844 119.574 120.400 0.030 0.000 2.084 98 D HA -0.248 4.397 4.640 0.009 0.000 0.194 98 D C 2.067 178.393 176.300 0.044 0.000 0.990 98 D CA 1.721 55.740 54.000 0.031 0.000 0.826 98 D CB -0.495 40.319 40.800 0.024 0.000 0.971 98 D HN 0.387 nan 8.370 nan 0.000 0.453 99 F N 1.947 121.864 119.950 -0.055 0.000 2.048 99 F HA -0.270 4.258 4.527 0.002 0.000 0.296 99 F C 2.074 177.869 175.800 -0.008 0.000 1.109 99 F CA 1.410 59.383 58.000 -0.046 0.000 1.214 99 F CB -0.249 38.694 39.000 -0.095 0.000 0.963 99 F HN -0.091 nan 8.300 nan 0.000 0.491 100 L N 0.222 121.488 121.223 0.072 0.000 2.450 100 L HA -0.160 4.185 4.340 0.009 0.000 0.224 100 L C 1.956 178.834 176.870 0.014 0.000 1.149 100 L CA 1.599 56.461 54.840 0.037 0.000 0.816 100 L CB -1.295 40.819 42.059 0.092 0.000 0.932 100 L HN 0.367 nan 8.230 nan 0.000 0.449 101 K N -0.736 119.650 120.400 -0.024 0.000 2.334 101 K HA 0.041 4.367 4.320 0.009 0.000 0.195 101 K C 1.451 178.013 176.600 -0.064 0.000 1.045 101 K CA 0.104 56.383 56.287 -0.014 0.000 1.004 101 K CB 0.340 32.841 32.500 0.002 0.000 0.837 101 K HN 0.283 nan 8.250 nan 0.000 0.510 102 S N 1.040 116.661 115.700 -0.131 0.000 2.618 102 S HA -0.074 4.401 4.470 0.009 0.000 0.254 102 S C 1.126 175.632 174.600 -0.157 0.000 1.284 102 S CA -0.263 57.849 58.200 -0.147 0.000 0.975 102 S CB 0.442 63.520 63.200 -0.202 0.000 1.022 102 S HN 0.167 nan 8.310 nan 0.000 0.571 103 D N 0.828 121.145 120.400 -0.139 0.000 2.077 103 D HA -0.195 4.451 4.640 0.009 0.000 0.197 103 D C 1.948 178.167 176.300 -0.136 0.000 0.983 103 D CA 1.746 55.681 54.000 -0.109 0.000 0.841 103 D CB -0.438 40.319 40.800 -0.072 0.000 0.992 103 D HN 0.820 nan 8.370 nan 0.000 0.450 104 E N 0.590 120.686 120.200 -0.173 0.000 2.265 104 E HA -0.108 4.248 4.350 0.009 0.000 0.196 104 E C 2.109 178.555 176.600 -0.256 0.000 0.996 104 E CA 1.042 57.349 56.400 -0.155 0.000 0.832 104 E CB -0.757 28.887 29.700 -0.092 0.000 0.756 104 E HN 0.349 nan 8.360 nan 0.000 0.491 105 G N 2.049 110.539 108.800 -0.517 0.000 2.679 105 G HA2 -0.315 3.651 3.960 0.009 0.000 0.217 105 G HA3 -0.315 3.651 3.960 0.009 0.000 0.217 105 G C 1.679 176.566 174.900 -0.022 0.000 1.267 105 G CA 1.298 46.090 45.100 -0.515 0.000 0.799 105 G HN 0.454 nan 8.290 nan 0.000 0.606 106 G N 0.150 108.966 108.800 0.026 0.000 2.535 106 G HA2 -0.112 3.853 3.960 0.009 0.000 0.218 106 G HA3 -0.112 3.853 3.960 0.009 0.000 0.218 106 G C 1.672 176.602 174.900 0.051 0.000 1.122 106 G CA 1.363 46.520 45.100 0.095 0.000 0.769 106 G HN 0.532 nan 8.290 nan 0.000 0.549 107 K N 0.731 121.142 120.400 0.018 0.000 2.009 107 K HA -0.058 4.267 4.320 0.009 0.000 0.210 107 K C 1.798 178.448 176.600 0.083 0.000 1.049 107 K CA 1.058 57.358 56.287 0.023 0.000 0.929 107 K CB -0.698 31.804 32.500 0.002 0.000 0.714 107 K HN 0.291 nan 8.250 nan 0.000 0.440 108 V N -0.398 119.601 119.914 0.142 0.000 3.681 108 V HA 0.201 4.326 4.120 0.009 0.000 0.298 108 V C 0.172 176.384 176.094 0.197 0.000 1.097 108 V CA -0.419 61.979 62.300 0.164 0.000 1.125 108 V CB 0.177 32.125 31.823 0.208 0.000 1.140 108 V HN 0.115 nan 8.190 nan 0.000 0.476 109 L N 0.267 121.578 121.223 0.146 0.000 2.397 109 L HA 0.448 4.793 4.340 0.009 0.000 0.251 109 L C 1.140 178.065 176.870 0.091 0.000 1.064 109 L CA -0.873 54.060 54.840 0.155 0.000 0.859 109 L CB 0.941 43.066 42.059 0.109 0.000 1.468 109 L HN 0.573 nan 8.230 nan 0.000 0.411 110 L N 2.058 123.336 121.223 0.092 0.000 2.107 110 L HA -0.251 4.095 4.340 0.009 0.000 0.240 110 L C -0.185 176.714 176.870 0.048 0.000 1.115 110 L CA 3.082 57.957 54.840 0.058 0.000 0.840 110 L CB -2.301 39.801 42.059 0.073 0.000 0.935 110 L HN 0.559 nan 8.230 nan 0.000 0.449 111 P HA -0.275 nan 4.420 nan 0.000 0.224 111 P C 1.563 178.879 177.300 0.026 0.000 1.153 111 P CA 2.351 65.528 63.100 0.128 0.000 0.947 111 P CB -0.120 31.621 31.700 0.069 0.000 0.790 112 K N -0.213 120.115 120.400 -0.121 0.000 2.103 112 K HA -0.002 4.323 4.320 0.009 0.000 0.204 112 K C 2.426 178.576 176.600 -0.750 0.000 1.052 112 K CA 0.929 56.961 56.287 -0.425 0.000 0.945 112 K CB -1.151 31.155 32.500 -0.324 0.000 0.722 112 K HN 0.091 nan 8.250 nan 0.000 0.443 113 L N 1.202 122.234 121.223 -0.318 0.000 1.994 113 L HA -0.171 4.175 4.340 0.009 0.000 0.208 113 L C 2.337 179.147 176.870 -0.101 0.000 1.071 113 L CA 1.744 56.519 54.840 -0.110 0.000 0.745 113 L CB -0.727 41.307 42.059 -0.041 0.000 0.892 113 L HN 0.248 nan 8.230 nan 0.000 0.431 114 I N -2.182 118.343 120.570 -0.075 0.000 2.335 114 I HA -0.279 3.897 4.170 0.009 0.000 0.251 114 I C 2.025 178.013 176.117 -0.216 0.000 1.129 114 I CA 1.949 63.227 61.300 -0.037 0.000 1.402 114 I CB -0.806 37.275 38.000 0.135 0.000 1.069 114 I HN 0.266 nan 8.210 nan 0.000 0.424 115 D N 0.853 121.013 120.400 -0.399 0.000 2.264 115 D HA -0.150 4.495 4.640 0.009 0.000 0.208 115 D C 1.758 177.899 176.300 -0.265 0.000 0.966 115 D CA 1.255 54.944 54.000 -0.518 0.000 0.864 115 D CB -0.004 40.472 40.800 -0.541 0.000 0.933 115 D HN 0.345 nan 8.370 nan 0.000 0.499 116 F N 0.965 120.847 119.950 -0.114 0.000 2.074 116 F HA -0.026 4.510 4.527 0.015 0.000 0.290 116 F C 2.915 178.704 175.800 -0.019 0.000 1.118 116 F CA 1.184 59.136 58.000 -0.080 0.000 1.199 116 F CB -1.400 37.548 39.000 -0.086 0.000 1.012 116 F HN -0.024 nan 8.300 nan 0.000 0.472 117 S N 0.674 116.506 115.700 0.221 0.000 2.407 117 S HA -0.293 4.182 4.470 0.009 0.000 0.235 117 S C 2.181 177.013 174.600 0.386 0.000 1.036 117 S CA 1.137 59.506 58.200 0.282 0.000 1.013 117 S CB -1.265 62.031 63.200 0.160 0.000 0.820 117 S HN 0.315 nan 8.310 nan 0.000 0.476 118 A N 1.817 124.729 122.820 0.153 0.000 1.865 118 A HA -0.169 4.156 4.320 0.009 0.000 0.217 118 A C 2.400 180.009 177.584 0.042 0.000 1.191 118 A CA 1.695 53.758 52.037 0.045 0.000 0.623 118 A CB -0.900 18.032 19.000 -0.112 0.000 0.826 118 A HN 0.684 nan 8.150 nan 0.000 0.444 119 Q N -0.718 119.116 119.800 0.057 0.000 2.079 119 Q HA -0.115 4.230 4.340 0.009 0.000 0.200 119 Q C 2.057 178.094 176.000 0.061 0.000 0.974 119 Q CA 1.243 57.078 55.803 0.052 0.000 0.840 119 Q CB -0.295 28.480 28.738 0.063 0.000 0.898 119 Q HN 0.621 nan 8.270 nan 0.000 0.430 120 I N 1.006 121.646 120.570 0.116 0.000 2.142 120 I HA -0.234 3.942 4.170 0.009 0.000 0.240 120 I C 2.428 178.519 176.117 -0.043 0.000 1.078 120 I CA 1.444 62.813 61.300 0.115 0.000 1.343 120 I CB -1.709 36.478 38.000 0.313 0.000 1.046 120 I HN 0.115 nan 8.210 nan 0.000 0.405 121 A N 0.279 123.051 122.820 -0.080 0.000 1.986 121 A HA -0.263 4.062 4.320 0.009 0.000 0.220 121 A C 2.390 179.818 177.584 -0.260 0.000 1.171 121 A CA 2.035 53.804 52.037 -0.446 0.000 0.640 121 A CB -0.698 18.089 19.000 -0.356 0.000 0.811 121 A HN 0.574 nan 8.150 nan 0.000 0.451 122 E N -0.790 119.353 120.200 -0.095 0.000 2.006 122 E HA -0.089 4.267 4.350 0.009 0.000 0.192 122 E C 2.162 178.755 176.600 -0.012 0.000 0.993 122 E CA 0.930 57.320 56.400 -0.016 0.000 0.808 122 E CB -0.446 29.285 29.700 0.053 0.000 0.764 122 E HN 0.476 nan 8.360 nan 0.000 0.449 123 G N 0.651 109.481 108.800 0.050 0.000 2.448 123 G HA2 -0.249 3.716 3.960 0.009 0.000 0.219 123 G HA3 -0.249 3.716 3.960 0.009 0.000 0.219 123 G C 1.411 176.301 174.900 -0.017 0.000 1.127 123 G CA 0.830 45.982 45.100 0.086 0.000 0.766 123 G HN 0.195 nan 8.290 nan 0.000 0.552 124 M N 1.375 120.832 119.600 -0.239 0.000 2.156 124 M HA 0.268 4.754 4.480 0.009 0.000 0.264 124 M C 2.723 178.776 176.300 -0.413 0.000 1.067 124 M CA 1.011 55.962 55.300 -0.582 0.000 1.131 124 M CB -0.625 31.109 32.600 -1.444 0.000 1.368 124 M HN 0.228 nan 8.290 nan 0.000 0.416 125 A N -1.172 121.515 122.820 -0.222 0.000 2.019 125 A HA -0.208 4.117 4.320 0.009 0.000 0.219 125 A C 2.086 179.709 177.584 0.065 0.000 1.164 125 A CA 1.575 53.674 52.037 0.104 0.000 0.644 125 A CB -1.182 17.876 19.000 0.096 0.000 0.805 125 A HN 0.622 nan 8.150 nan 0.000 0.449 126 Y N 0.813 121.022 120.300 -0.151 0.000 2.060 126 Y HA -0.217 4.339 4.550 0.010 0.000 0.276 126 Y C 1.961 177.822 175.900 -0.064 0.000 1.127 126 Y CA 1.801 59.771 58.100 -0.216 0.000 1.104 126 Y CB -0.662 37.476 38.460 -0.537 0.000 0.983 126 Y HN 0.240 nan 8.280 nan 0.000 0.483 127 I N 0.731 121.110 120.570 -0.319 0.000 2.399 127 I HA -0.332 3.843 4.170 0.009 0.000 0.254 127 I C 2.516 178.616 176.117 -0.027 0.000 1.146 127 I CA 1.944 63.105 61.300 -0.232 0.000 1.412 127 I CB -0.580 37.462 38.000 0.069 0.000 1.076 127 I HN 0.459 nan 8.210 nan 0.000 0.432 128 E N 1.379 121.621 120.200 0.070 0.000 2.110 128 E HA -0.224 4.131 4.350 0.009 0.000 0.193 128 E C 2.334 178.956 176.600 0.037 0.000 0.988 128 E CA 1.078 57.564 56.400 0.144 0.000 0.804 128 E CB 0.140 30.005 29.700 0.275 0.000 0.745 128 E HN 0.477 nan 8.360 nan 0.000 0.458 129 R N 0.129 120.605 120.500 -0.040 0.000 2.055 129 R HA 0.020 4.366 4.340 0.009 0.000 0.226 129 R C 2.266 178.518 176.300 -0.079 0.000 1.135 129 R CA 0.735 56.801 56.100 -0.056 0.000 0.959 129 R CB -0.170 30.089 30.300 -0.068 0.000 0.854 129 R HN -0.083 nan 8.270 nan 0.000 0.431 130 K N 1.206 121.494 120.400 -0.187 0.000 2.589 130 K HA -0.060 4.265 4.320 0.009 0.000 0.195 130 K C -0.177 176.490 176.600 0.111 0.000 1.040 130 K CA 0.416 56.662 56.287 -0.068 0.000 0.950 130 K CB -0.472 31.877 32.500 -0.251 0.000 0.781 130 K HN 0.262 nan 8.250 nan 0.000 0.486 131 N N -0.136 118.580 118.700 0.026 0.000 2.699 131 N HA -0.232 4.514 4.740 0.009 0.000 0.257 131 N C -0.956 174.440 175.510 -0.190 0.000 1.077 131 N CA 0.933 53.951 53.050 -0.053 0.000 0.702 131 N CB -1.626 36.796 38.487 -0.109 0.000 0.886 131 N HN 0.214 nan 8.380 nan 0.000 0.549 132 Y N -0.366 119.923 120.300 -0.020 0.000 2.698 132 Y HA 0.768 5.324 4.550 0.009 0.000 0.332 132 Y C 0.746 176.706 175.900 0.100 0.000 1.119 132 Y CA -1.106 57.004 58.100 0.017 0.000 1.109 132 Y CB 1.404 39.848 38.460 -0.027 0.000 1.308 132 Y HN 0.174 nan 8.280 nan 0.000 0.499 133 I N -1.872 118.900 120.570 0.337 0.000 2.722 133 I HA 0.398 4.574 4.170 0.009 0.000 0.295 133 I C -0.260 176.076 176.117 0.365 0.000 1.161 133 I CA -0.689 60.804 61.300 0.323 0.000 1.032 133 I CB 2.383 40.542 38.000 0.263 0.000 1.244 133 I HN 0.681 nan 8.210 nan 0.000 0.421 134 H N 4.614 123.854 119.070 0.284 0.000 2.306 134 H HA 0.146 4.708 4.556 0.009 0.000 0.307 134 H C 1.478 176.903 175.328 0.162 0.000 1.061 134 H CA 2.217 58.390 56.048 0.209 0.000 1.359 134 H CB 0.466 30.282 29.762 0.091 0.000 1.407 134 H HN 0.923 nan 8.280 nan 0.000 0.517 135 R N -0.442 120.330 120.500 0.453 0.000 3.218 135 R HA -0.141 4.204 4.340 0.009 0.000 0.397 135 R C -1.242 175.266 176.300 0.348 0.000 0.440 135 R CA 1.642 57.972 56.100 0.383 0.000 1.454 135 R CB -1.600 28.853 30.300 0.255 0.000 1.907 135 R HN 0.554 nan 8.270 nan 0.000 0.306 136 D N 0.395 121.014 120.400 0.364 0.000 2.656 136 D HA 0.219 4.864 4.640 0.009 0.000 0.303 136 D C -0.514 175.519 176.300 -0.444 0.000 1.199 136 D CA -0.204 53.822 54.000 0.043 0.000 0.797 136 D CB 0.318 41.176 40.800 0.097 0.000 1.170 136 D HN 0.242 nan 8.370 nan 0.000 0.509 137 L N 2.304 123.296 121.223 -0.384 0.000 2.288 137 L HA 0.509 4.854 4.340 0.009 0.000 0.283 137 L C -1.128 175.515 176.870 -0.380 0.000 1.072 137 L CA -0.397 54.141 54.840 -0.503 0.000 0.862 137 L CB -0.117 41.834 42.059 -0.180 0.000 1.245 137 L HN 0.148 nan 8.230 nan 0.000 0.432 138 R N 2.849 123.040 120.500 -0.514 0.000 2.707 138 R HA 0.533 4.878 4.340 0.009 0.000 0.272 138 R C 0.369 176.471 176.300 -0.331 0.000 1.011 138 R CA -0.130 55.633 56.100 -0.561 0.000 0.893 138 R CB 0.699 30.085 30.300 -1.523 0.000 1.233 138 R HN 0.258 nan 8.270 nan 0.000 0.464 139 A N 1.230 123.955 122.820 -0.158 0.000 2.067 139 A HA -0.270 4.055 4.320 0.009 0.000 0.224 139 A C 1.967 179.465 177.584 -0.144 0.000 1.172 139 A CA 2.665 54.631 52.037 -0.120 0.000 0.662 139 A CB -1.135 17.843 19.000 -0.036 0.000 0.814 139 A HN 0.918 nan 8.150 nan 0.000 0.468 140 A N -0.591 122.123 122.820 -0.175 0.000 1.968 140 A HA -0.087 4.238 4.320 0.009 0.000 0.217 140 A C 1.653 179.140 177.584 -0.161 0.000 1.169 140 A CA 1.580 53.528 52.037 -0.148 0.000 0.638 140 A CB -0.435 18.471 19.000 -0.158 0.000 0.812 140 A HN 0.564 nan 8.150 nan 0.000 0.446 141 N N -1.104 117.467 118.700 -0.216 0.000 2.383 141 N HA 0.140 4.886 4.740 0.009 0.000 0.192 141 N C -0.348 175.056 175.510 -0.177 0.000 1.141 141 N CA 0.263 53.195 53.050 -0.196 0.000 0.851 141 N CB 0.737 39.065 38.487 -0.265 0.000 0.976 141 N HN 0.205 nan 8.380 nan 0.000 0.465 142 V N 1.622 121.431 119.914 -0.174 0.000 2.357 142 V HA 0.409 4.535 4.120 0.009 0.000 0.284 142 V C -0.782 175.209 176.094 -0.173 0.000 1.018 142 V CA -0.788 61.412 62.300 -0.166 0.000 0.841 142 V CB 0.709 32.426 31.823 -0.178 0.000 0.991 142 V HN 0.009 nan 8.190 nan 0.000 0.437 143 L N 6.488 127.616 121.223 -0.159 0.000 2.379 143 L HA 0.639 4.985 4.340 0.009 0.000 0.269 143 L C -0.387 176.346 176.870 -0.227 0.000 1.084 143 L CA -0.835 53.902 54.840 -0.171 0.000 0.802 143 L CB 1.770 43.746 42.059 -0.139 0.000 1.175 143 L HN 0.318 nan 8.230 nan 0.000 0.448 144 V N 0.731 120.483 119.914 -0.270 0.000 2.435 144 V HA 0.261 4.387 4.120 0.009 0.000 0.290 144 V C 0.334 176.260 176.094 -0.280 0.000 1.030 144 V CA -0.649 61.444 62.300 -0.346 0.000 0.881 144 V CB 1.684 33.172 31.823 -0.557 0.000 0.983 144 V HN 0.925 nan 8.190 nan 0.000 0.445 145 S N 2.745 118.307 115.700 -0.231 0.000 2.576 145 S HA 0.148 4.624 4.470 0.009 0.000 0.276 145 S C 0.809 175.305 174.600 -0.173 0.000 1.339 145 S CA -0.320 57.766 58.200 -0.189 0.000 1.039 145 S CB 0.511 63.635 63.200 -0.126 0.000 0.902 145 S HN 0.765 nan 8.310 nan 0.000 0.516 146 E N 1.324 121.426 120.200 -0.163 0.000 2.448 146 E HA -0.135 4.221 4.350 0.009 0.000 0.203 146 E C 1.121 177.692 176.600 -0.048 0.000 1.046 146 E CA 1.194 57.534 56.400 -0.101 0.000 0.871 146 E CB -0.205 29.452 29.700 -0.071 0.000 0.790 146 E HN 0.808 nan 8.360 nan 0.000 0.545 147 S N -0.391 115.275 115.700 -0.057 0.000 2.749 147 S HA 0.179 4.655 4.470 0.009 0.000 0.246 147 S C 0.399 174.981 174.600 -0.030 0.000 1.023 147 S CA -0.473 57.712 58.200 -0.026 0.000 1.012 147 S CB 0.323 63.513 63.200 -0.018 0.000 0.942 147 S HN 0.145 nan 8.310 nan 0.000 0.531 148 L N -0.184 120.993 121.223 -0.076 0.000 3.938 148 L HA -0.074 4.272 4.340 0.009 0.000 0.405 148 L C -0.199 176.671 176.870 -0.001 0.000 1.202 148 L CA 0.839 55.631 54.840 -0.081 0.000 0.920 148 L CB -2.558 39.509 42.059 0.014 0.000 2.054 148 L HN 0.632 nan 8.230 nan 0.000 0.815 149 M N -0.551 119.015 119.600 -0.057 0.000 2.318 149 M HA 0.503 4.988 4.480 0.009 0.000 0.347 149 M C -0.010 176.247 176.300 -0.071 0.000 1.175 149 M CA 0.196 55.477 55.300 -0.032 0.000 1.075 149 M CB 1.246 33.813 32.600 -0.055 0.000 1.614 149 M HN 0.242 nan 8.290 nan 0.000 0.456 150 C N 4.485 123.771 119.300 -0.024 0.000 2.325 150 C HA 0.525 4.991 4.460 0.009 0.000 0.347 150 C C -0.084 174.866 174.990 -0.067 0.000 1.263 150 C CA -0.688 58.284 59.018 -0.078 0.000 1.806 150 C CB -0.625 27.110 27.740 -0.007 0.000 2.405 150 C HN 0.697 nan 8.230 nan 0.000 0.537 151 K N 2.904 123.249 120.400 -0.093 0.000 2.443 151 K HA 0.539 4.865 4.320 0.009 0.000 0.252 151 K C -1.149 175.425 176.600 -0.044 0.000 0.933 151 K CA -0.668 55.586 56.287 -0.055 0.000 0.792 151 K CB 1.664 34.123 32.500 -0.069 0.000 1.185 151 K HN 0.385 nan 8.250 nan 0.000 0.425 152 I N 3.012 123.593 120.570 0.017 0.000 2.379 152 I HA 0.160 4.335 4.170 0.009 0.000 0.290 152 I C 0.486 176.615 176.117 0.019 0.000 1.063 152 I CA 0.359 61.667 61.300 0.014 0.000 1.351 152 I CB 0.746 38.804 38.000 0.098 0.000 1.410 152 I HN 0.650 nan 8.210 nan 0.000 0.505 153 A N 4.692 127.472 122.820 -0.067 0.000 2.326 153 A HA 0.636 4.961 4.320 0.009 0.000 0.303 153 A C -0.032 177.426 177.584 -0.209 0.000 1.164 153 A CA -0.442 51.550 52.037 -0.075 0.000 0.929 153 A CB 0.424 19.381 19.000 -0.071 0.000 1.363 153 A HN 0.801 nan 8.150 nan 0.000 0.498 154 D N -2.853 117.457 120.400 -0.149 0.000 10.993 154 D HA -0.208 4.438 4.640 0.009 0.000 0.355 154 D C -1.316 174.624 176.300 -0.600 0.000 3.109 154 D CA 1.114 54.994 54.000 -0.201 0.000 2.648 154 D CB -0.376 40.348 40.800 -0.127 0.000 1.149 154 D HN 0.624 nan 8.370 nan 0.000 0.930 155 F N 1.249 121.079 119.950 -0.199 0.000 2.409 155 F HA 0.307 4.839 4.527 0.008 0.000 0.375 155 F C 1.328 177.011 175.800 -0.194 0.000 1.394 155 F CA 0.056 57.875 58.000 -0.302 0.000 1.034 155 F CB 0.421 39.261 39.000 -0.268 0.000 1.629 155 F HN 0.377 nan 8.300 nan 0.000 0.484 156 G N -0.046 108.720 108.800 -0.055 0.000 2.396 156 G HA2 -0.078 3.887 3.960 0.009 0.000 0.214 156 G HA3 -0.078 3.887 3.960 0.009 0.000 0.214 156 G C 1.285 176.170 174.900 -0.026 0.000 1.166 156 G CA 0.712 45.781 45.100 -0.052 0.000 0.793 156 G HN 0.210 nan 8.290 nan 0.000 0.533 157 L N 1.349 122.569 121.223 -0.006 0.000 2.558 157 L HA 0.416 4.762 4.340 0.009 0.000 0.225 157 L C 1.794 178.699 176.870 0.058 0.000 1.128 157 L CA -0.291 54.574 54.840 0.042 0.000 0.868 157 L CB -0.532 41.592 42.059 0.108 0.000 1.006 157 L HN 0.162 nan 8.230 nan 0.000 0.454 158 A N 0.937 123.799 122.820 0.069 0.000 2.567 158 A HA 0.362 4.688 4.320 0.009 0.000 0.240 158 A C 0.486 178.168 177.584 0.163 0.000 1.053 158 A CA 0.382 52.518 52.037 0.166 0.000 0.755 158 A CB -0.061 19.113 19.000 0.289 0.000 0.978 158 A HN 0.217 nan 8.150 nan 0.000 0.507 159 R N 1.260 121.876 120.500 0.193 0.000 2.795 159 R HA 0.557 4.902 4.340 0.009 0.000 0.268 159 R C -0.619 175.694 176.300 0.022 0.000 1.041 159 R CA -0.768 55.397 56.100 0.109 0.000 0.927 159 R CB 1.037 31.358 30.300 0.034 0.000 1.235 159 R HN 0.478 nan 8.270 nan 0.000 0.463 171 G N 0.008 108.746 108.800 -0.104 0.000 3.409 171 G HA2 0.348 4.314 3.960 0.009 0.000 0.686 171 G HA3 0.348 4.314 3.960 0.009 0.000 0.686 171 G C -0.370 174.457 174.900 -0.120 0.000 1.017 171 G CA -0.457 44.544 45.100 -0.164 0.000 0.854 171 G HN 1.121 nan 8.290 nan 0.000 0.508 172 A N 2.616 125.282 122.820 -0.257 0.000 2.547 172 A HA 0.877 5.202 4.320 0.009 0.000 0.279 172 A C 0.294 177.741 177.584 -0.228 0.000 1.088 172 A CA 0.615 52.617 52.037 -0.058 0.000 0.796 172 A CB 1.268 20.247 19.000 -0.035 0.000 1.308 172 A HN 1.745 nan 8.150 nan 0.000 0.415 173 K N 1.689 122.076 120.400 -0.021 0.000 2.824 173 K HA 0.166 4.491 4.320 0.009 0.000 0.178 173 K C 0.596 177.337 176.600 0.235 0.000 1.749 173 K CA 0.570 56.956 56.287 0.163 0.000 1.342 173 K CB -0.281 32.296 32.500 0.129 0.000 1.902 173 K HN 0.408 nan 8.250 nan 0.000 0.618 174 F N 2.975 123.013 119.950 0.147 0.000 2.198 174 F HA -0.312 4.220 4.527 0.009 0.000 0.263 174 F C -1.348 174.575 175.800 0.204 0.000 1.113 174 F CA 2.246 60.336 58.000 0.150 0.000 1.493 174 F CB -2.202 36.869 39.000 0.119 0.000 0.848 174 F HN 0.159 nan 8.300 nan 0.000 0.488 175 P HA -0.094 nan 4.420 nan 0.000 0.231 175 P C 0.871 178.474 177.300 0.506 0.000 1.210 175 P CA 0.533 63.914 63.100 0.469 0.000 1.332 175 P CB -0.315 31.587 31.700 0.337 0.000 1.594 176 I N 2.674 123.477 120.570 0.387 0.000 2.052 176 I HA -0.224 3.951 4.170 0.009 0.000 0.235 176 I C 1.667 177.938 176.117 0.257 0.000 1.046 176 I CA 1.682 63.130 61.300 0.246 0.000 1.308 176 I CB -1.415 36.673 38.000 0.147 0.000 1.031 176 I HN 0.279 nan 8.210 nan 0.000 0.395 177 K N -0.246 120.292 120.400 0.231 0.000 3.120 177 K HA -0.131 4.194 4.320 0.009 0.000 0.275 177 K C 0.686 177.195 176.600 -0.152 0.000 0.914 177 K CA 0.222 56.543 56.287 0.057 0.000 1.125 177 K CB -0.095 32.304 32.500 -0.168 0.000 1.053 177 K HN 0.516 nan 8.250 nan 0.000 0.450 178 W N -1.289 120.216 121.300 0.342 0.000 2.646 178 W HA -0.013 4.652 4.660 0.008 0.000 0.162 178 W C 0.129 176.924 176.519 0.461 0.000 0.850 178 W CA -0.207 57.367 57.345 0.381 0.000 1.165 178 W CB 0.116 29.738 29.460 0.269 0.000 0.644 178 W HN -0.144 nan 8.180 nan 0.000 0.771 179 T N 2.409 117.259 114.554 0.493 0.000 2.900 179 T HA 0.434 4.790 4.350 0.009 0.000 0.307 179 T C 0.357 174.973 174.700 -0.139 0.000 1.065 179 T CA 0.279 62.514 62.100 0.224 0.000 1.105 179 T CB 1.569 70.526 68.868 0.148 0.000 0.979 179 T HN 0.051 nan 8.240 nan 0.000 0.544 180 A N 3.480 126.026 122.820 -0.457 0.000 2.316 180 A HA 0.535 4.860 4.320 0.009 0.000 0.284 180 A C -1.356 175.772 177.584 -0.760 0.000 1.115 180 A CA -1.707 49.701 52.037 -1.048 0.000 0.812 180 A CB 0.104 18.656 19.000 -0.746 0.000 1.064 180 A HN 0.522 nan 8.150 nan 0.000 0.489 181 P HA -0.241 nan 4.420 nan 0.000 0.218 181 P C 0.750 177.783 177.300 -0.444 0.000 1.152 181 P CA 2.050 64.830 63.100 -0.534 0.000 0.857 181 P CB 0.175 31.597 31.700 -0.463 0.000 0.787 182 E N -0.099 119.885 120.200 -0.359 0.000 2.031 182 E HA -0.130 4.225 4.350 0.009 0.000 0.193 182 E C 2.157 178.588 176.600 -0.281 0.000 0.994 182 E CA 1.521 57.811 56.400 -0.183 0.000 0.800 182 E CB -1.425 28.237 29.700 -0.063 0.000 0.752 182 E HN 0.145 nan 8.360 nan 0.000 0.447 183 A N 0.438 122.962 122.820 -0.493 0.000 2.067 183 A HA -0.070 4.255 4.320 0.009 0.000 0.219 183 A C 2.141 179.365 177.584 -0.600 0.000 1.158 183 A CA 1.001 52.514 52.037 -0.872 0.000 0.661 183 A CB -0.550 17.242 19.000 -2.013 0.000 0.801 183 A HN 0.218 nan 8.150 nan 0.000 0.452 184 I N -1.104 119.198 120.570 -0.447 0.000 2.628 184 I HA -0.085 4.090 4.170 0.009 0.000 0.255 184 I C 2.152 178.086 176.117 -0.306 0.000 1.119 184 I CA 0.421 61.559 61.300 -0.270 0.000 1.448 184 I CB -0.270 37.576 38.000 -0.255 0.000 1.133 184 I HN 0.267 nan 8.210 nan 0.000 0.438 185 N N 1.051 119.450 118.700 -0.501 0.000 2.109 185 N HA -0.062 4.684 4.740 0.009 0.000 0.188 185 N C 1.241 176.230 175.510 -0.869 0.000 1.034 185 N CA 1.608 54.163 53.050 -0.826 0.000 0.846 185 N CB -0.001 37.674 38.487 -1.355 0.000 1.010 185 N HN 0.237 nan 8.380 nan 0.000 0.425 186 F N -0.804 119.097 119.950 -0.082 0.000 2.682 186 F HA 0.403 4.936 4.527 0.009 0.000 0.308 186 F C 1.399 177.196 175.800 -0.006 0.000 1.093 186 F CA -0.276 57.698 58.000 -0.043 0.000 1.244 186 F CB 0.045 39.016 39.000 -0.049 0.000 1.052 186 F HN -0.010 nan 8.300 nan 0.000 0.573 187 G N 0.680 109.526 108.800 0.078 0.000 2.198 187 G HA2 -0.324 3.641 3.960 0.009 0.000 0.257 187 G HA3 -0.324 3.641 3.960 0.009 0.000 0.257 187 G C 0.151 175.204 174.900 0.255 0.000 1.042 187 G CA 0.093 45.327 45.100 0.223 0.000 0.791 187 G HN 0.508 nan 8.290 nan 0.000 0.502 188 C N 1.665 121.006 119.300 0.068 0.000 2.225 188 C HA 0.701 5.166 4.460 0.009 0.000 0.437 188 C C 0.548 175.526 174.990 -0.021 0.000 1.039 188 C CA -1.617 57.446 59.018 0.074 0.000 1.406 188 C CB -2.246 25.530 27.740 0.060 0.000 1.548 188 C HN 0.294 nan 8.230 nan 0.000 0.515 189 F N 3.700 123.678 119.950 0.046 0.000 2.438 189 F HA 0.535 5.067 4.527 0.009 0.000 0.356 189 F C 1.156 176.996 175.800 0.067 0.000 1.099 189 F CA 0.279 58.318 58.000 0.064 0.000 1.185 189 F CB 1.137 40.181 39.000 0.073 0.000 1.115 189 F HN 0.596 nan 8.300 nan 0.000 0.526 190 T N -0.458 114.214 114.554 0.196 0.000 2.731 190 T HA 0.443 4.798 4.350 0.009 0.000 0.300 190 T C 0.899 175.694 174.700 0.159 0.000 1.283 190 T CA -0.839 61.350 62.100 0.148 0.000 1.005 190 T CB 0.607 69.526 68.868 0.084 0.000 1.420 190 T HN 0.376 nan 8.240 nan 0.000 0.503 191 I N 0.524 121.171 120.570 0.128 0.000 2.300 191 I HA -0.191 3.985 4.170 0.009 0.000 0.252 191 I C 2.286 178.459 176.117 0.093 0.000 1.119 191 I CA 1.204 62.588 61.300 0.140 0.000 1.384 191 I CB -0.469 37.580 38.000 0.081 0.000 1.062 191 I HN 0.494 nan 8.210 nan 0.000 0.426 192 K N 0.759 121.197 120.400 0.063 0.000 2.283 192 K HA -0.040 4.285 4.320 0.009 0.000 0.202 192 K C 2.233 178.922 176.600 0.148 0.000 1.048 192 K CA 0.913 57.237 56.287 0.061 0.000 0.948 192 K CB -0.413 32.114 32.500 0.045 0.000 0.742 192 K HN 0.288 nan 8.250 nan 0.000 0.458 193 S N 1.598 117.392 115.700 0.157 0.000 2.355 193 S HA -0.109 4.367 4.470 0.009 0.000 0.222 193 S C 1.344 176.152 174.600 0.346 0.000 1.031 193 S CA 1.237 59.547 58.200 0.183 0.000 0.993 193 S CB -0.140 63.147 63.200 0.146 0.000 0.859 193 S HN 0.295 nan 8.310 nan 0.000 0.453 194 D N 1.112 121.727 120.400 0.359 0.000 2.219 194 D HA -0.022 4.623 4.640 0.009 0.000 0.205 194 D C 2.002 178.613 176.300 0.518 0.000 0.970 194 D CA 0.526 54.808 54.000 0.471 0.000 0.851 194 D CB -0.303 40.823 40.800 0.542 0.000 0.943 194 D HN 0.198 nan 8.370 nan 0.000 0.488 195 V N 1.100 121.183 119.914 0.282 0.000 2.261 195 V HA -0.206 3.919 4.120 0.009 0.000 0.246 195 V C 2.276 178.589 176.094 0.364 0.000 1.047 195 V CA 1.412 63.793 62.300 0.136 0.000 1.015 195 V CB -0.637 31.133 31.823 -0.088 0.000 0.642 195 V HN 0.397 nan 8.190 nan 0.000 0.446 196 W N 1.163 122.603 121.300 0.234 0.000 2.304 196 W HA -0.274 4.392 4.660 0.011 0.000 0.315 196 W C 2.426 179.208 176.519 0.439 0.000 1.233 196 W CA 2.310 59.856 57.345 0.336 0.000 1.261 196 W CB -0.545 29.068 29.460 0.256 0.000 1.150 196 W HN 0.325 nan 8.180 nan 0.000 0.494 197 S N 0.522 116.592 115.700 0.617 0.000 2.419 197 S HA -0.206 4.269 4.470 0.009 0.000 0.233 197 S C 1.435 176.312 174.600 0.461 0.000 1.016 197 S CA 1.399 59.942 58.200 0.571 0.000 0.974 197 S CB -0.827 62.698 63.200 0.541 0.000 0.786 197 S HN 0.312 nan 8.310 nan 0.000 0.492 198 F N 2.321 122.453 119.950 0.304 0.000 2.234 198 F HA 0.069 4.601 4.527 0.007 0.000 0.299 198 F C 2.156 178.034 175.800 0.129 0.000 1.087 198 F CA 0.855 58.997 58.000 0.237 0.000 1.340 198 F CB -0.769 38.425 39.000 0.323 0.000 1.031 198 F HN 0.212 nan 8.300 nan 0.000 0.500 199 G N 0.638 109.474 108.800 0.060 0.000 2.394 199 G HA2 -0.181 3.784 3.960 0.009 0.000 0.214 199 G HA3 -0.181 3.784 3.960 0.009 0.000 0.214 199 G C 1.642 176.630 174.900 0.147 0.000 1.176 199 G CA 0.850 45.832 45.100 -0.195 0.000 0.786 199 G HN 0.265 nan 8.290 nan 0.000 0.533 200 I N 0.994 121.753 120.570 0.315 0.000 2.335 200 I HA -0.090 4.085 4.170 0.009 0.000 0.251 200 I C 2.608 178.913 176.117 0.314 0.000 1.129 200 I CA 0.777 62.210 61.300 0.222 0.000 1.402 200 I CB -1.028 36.975 38.000 0.005 0.000 1.069 200 I HN 0.206 nan 8.210 nan 0.000 0.424 201 L N 0.251 121.622 121.223 0.247 0.000 2.072 201 L HA -0.145 4.200 4.340 0.009 0.000 0.205 201 L C 2.540 179.365 176.870 -0.074 0.000 1.079 201 L CA 1.155 56.069 54.840 0.123 0.000 0.752 201 L CB -0.100 41.942 42.059 -0.029 0.000 0.906 201 L HN 0.077 nan 8.230 nan 0.000 0.436 202 L N -0.779 120.303 121.223 -0.236 0.000 2.012 202 L HA -0.290 4.055 4.340 0.009 0.000 0.210 202 L C 2.661 179.491 176.870 -0.066 0.000 1.073 202 L CA 1.974 56.668 54.840 -0.243 0.000 0.748 202 L CB -0.996 40.898 42.059 -0.275 0.000 0.891 202 L HN 0.415 nan 8.230 nan 0.000 0.431 203 Y N 0.980 121.246 120.300 -0.057 0.000 2.256 203 Y HA -0.266 4.290 4.550 0.011 0.000 0.288 203 Y C 2.347 178.241 175.900 -0.010 0.000 1.155 203 Y CA 1.614 59.718 58.100 0.006 0.000 1.203 203 Y CB -0.301 38.202 38.460 0.071 0.000 0.980 203 Y HN 0.198 nan 8.280 nan 0.000 0.530 204 E N 0.238 120.337 120.200 -0.169 0.000 2.338 204 E HA -0.145 4.210 4.350 0.009 0.000 0.197 204 E C 2.024 178.492 176.600 -0.221 0.000 1.007 204 E CA 1.282 57.558 56.400 -0.207 0.000 0.849 204 E CB -0.208 29.543 29.700 0.085 0.000 0.774 204 E HN 0.842 nan 8.360 nan 0.000 0.506 205 I N -2.292 118.148 120.570 -0.218 0.000 3.172 205 I HA -0.059 4.117 4.170 0.009 0.000 0.278 205 I C 2.187 178.068 176.117 -0.394 0.000 1.174 205 I CA 0.235 61.384 61.300 -0.250 0.000 1.445 205 I CB 0.026 37.933 38.000 -0.155 0.000 1.175 205 I HN -0.088 nan 8.210 nan 0.000 0.447 206 V N 0.496 120.251 119.914 -0.266 0.000 2.594 206 V HA -0.161 3.965 4.120 0.009 0.000 0.253 206 V C 2.468 178.528 176.094 -0.055 0.000 1.069 206 V CA 2.303 64.494 62.300 -0.182 0.000 1.082 206 V CB -2.115 29.675 31.823 -0.055 0.000 0.680 206 V HN 0.708 nan 8.190 nan 0.000 0.469 207 T N -5.032 109.445 114.554 -0.129 0.000 3.065 207 T HA 0.081 4.436 4.350 0.009 0.000 0.252 207 T C 0.652 175.486 174.700 0.223 0.000 1.099 207 T CA 0.420 62.524 62.100 0.007 0.000 1.063 207 T CB -0.578 68.135 68.868 -0.258 0.000 0.948 207 T HN 0.715 nan 8.240 nan 0.000 0.506 208 Y N 0.657 120.892 120.300 -0.108 0.000 3.457 208 Y HA 0.009 4.562 4.550 0.005 0.000 0.215 208 Y C 1.277 177.141 175.900 -0.060 0.000 1.435 208 Y CA 0.589 58.655 58.100 -0.057 0.000 1.569 208 Y CB -2.022 36.416 38.460 -0.038 0.000 1.518 208 Y HN 0.710 nan 8.280 nan 0.000 0.580 209 G N -0.401 108.388 108.800 -0.018 0.000 2.130 209 G HA2 -0.246 3.719 3.960 0.009 0.000 0.216 209 G HA3 -0.246 3.719 3.960 0.009 0.000 0.216 209 G C 0.148 175.055 174.900 0.011 0.000 0.999 209 G CA -0.161 44.942 45.100 0.005 0.000 0.686 209 G HN 0.414 nan 8.290 nan 0.000 0.515 210 K N -0.302 120.065 120.400 -0.055 0.000 2.118 210 K HA 0.576 4.901 4.320 0.009 0.000 0.264 210 K C 0.271 176.922 176.600 0.085 0.000 1.000 210 K CA -0.908 55.380 56.287 0.002 0.000 0.929 210 K CB 1.746 34.234 32.500 -0.021 0.000 1.021 210 K HN 0.228 nan 8.250 nan 0.000 0.463 211 I N 3.151 123.805 120.570 0.140 0.000 2.471 211 I HA 0.094 4.269 4.170 0.009 0.000 0.286 211 I C -2.430 173.772 176.117 0.143 0.000 1.079 211 I CA -2.312 59.080 61.300 0.152 0.000 1.398 211 I CB 0.480 38.552 38.000 0.120 0.000 1.403 211 I HN 0.374 nan 8.210 nan 0.000 0.530 212 P HA -0.014 nan 4.420 nan 0.000 0.261 212 P C -1.382 175.683 177.300 -0.392 0.000 1.173 212 P CA 0.681 63.467 63.100 -0.524 0.000 0.760 212 P CB -0.155 30.995 31.700 -0.918 0.000 0.783 213 Y N 1.590 121.732 120.300 -0.263 0.000 2.973 213 Y HA -0.183 4.373 4.550 0.010 0.000 0.153 213 Y C -1.681 174.179 175.900 -0.067 0.000 1.748 213 Y CA -0.834 57.182 58.100 -0.140 0.000 0.920 213 Y CB -2.479 35.894 38.460 -0.144 0.000 1.478 213 Y HN 0.397 nan 8.280 nan 0.000 0.366 214 P HA 0.268 nan 4.420 nan 0.000 0.272 214 P C 1.284 178.617 177.300 0.056 0.000 1.240 214 P CA 1.115 64.263 63.100 0.080 0.000 0.791 214 P CB 1.416 33.167 31.700 0.086 0.000 0.978 215 G N 0.604 109.428 108.800 0.039 0.000 2.435 215 G HA2 -0.284 3.682 3.960 0.009 0.000 0.245 215 G HA3 -0.284 3.682 3.960 0.009 0.000 0.245 215 G C 0.568 175.466 174.900 -0.003 0.000 1.073 215 G CA 0.266 45.376 45.100 0.016 0.000 0.638 215 G HN 0.630 nan 8.290 nan 0.000 0.521 216 R N 0.864 121.361 120.500 -0.006 0.000 2.541 216 R HA 0.582 4.928 4.340 0.009 0.000 0.263 216 R C 0.231 176.516 176.300 -0.025 0.000 1.112 216 R CA 0.460 56.533 56.100 -0.045 0.000 1.170 216 R CB 0.515 30.756 30.300 -0.098 0.000 1.167 216 R HN 0.390 nan 8.270 nan 0.000 0.582 217 T N -0.863 113.662 114.554 -0.048 0.000 2.824 217 T HA 0.100 4.456 4.350 0.009 0.000 0.282 217 T C 0.772 175.447 174.700 -0.043 0.000 0.993 217 T CA -1.117 60.968 62.100 -0.024 0.000 0.967 217 T CB 1.302 70.156 68.868 -0.022 0.000 0.960 217 T HN 0.674 nan 8.240 nan 0.000 0.441 218 N N 1.866 120.562 118.700 -0.007 0.000 2.580 218 N HA -0.178 4.568 4.740 0.009 0.000 0.193 218 N C 1.448 176.935 175.510 -0.037 0.000 1.075 218 N CA 1.231 54.274 53.050 -0.011 0.000 0.921 218 N CB -0.504 38.019 38.487 0.061 0.000 0.950 218 N HN 0.756 nan 8.380 nan 0.000 0.449 219 A N 0.573 123.368 122.820 -0.040 0.000 1.911 219 A HA -0.035 4.290 4.320 0.009 0.000 0.212 219 A C 1.655 179.189 177.584 -0.082 0.000 1.189 219 A CA 1.084 53.092 52.037 -0.048 0.000 0.639 219 A CB -0.443 18.538 19.000 -0.032 0.000 0.839 219 A HN 0.347 nan 8.150 nan 0.000 0.449 220 D N -1.090 119.249 120.400 -0.101 0.000 2.319 220 D HA 0.117 4.762 4.640 0.009 0.000 0.230 220 D C 1.160 177.340 176.300 -0.201 0.000 1.094 220 D CA 0.491 54.410 54.000 -0.135 0.000 0.856 220 D CB 0.310 41.032 40.800 -0.130 0.000 0.915 220 D HN 0.073 nan 8.370 nan 0.000 0.517 221 V N -0.073 119.717 119.914 -0.207 0.000 2.685 221 V HA -0.083 4.043 4.120 0.009 0.000 0.244 221 V C 1.979 177.926 176.094 -0.246 0.000 1.054 221 V CA 0.633 62.750 62.300 -0.305 0.000 1.076 221 V CB -0.108 31.526 31.823 -0.315 0.000 0.725 221 V HN 0.242 nan 8.190 nan 0.000 0.467 222 M N -0.064 119.430 119.600 -0.177 0.000 2.113 222 M HA -0.211 4.275 4.480 0.009 0.000 0.255 222 M C 2.042 178.244 176.300 -0.163 0.000 1.073 222 M CA 2.596 57.800 55.300 -0.160 0.000 1.091 222 M CB -2.009 30.515 32.600 -0.127 0.000 1.309 222 M HN 0.398 nan 8.290 nan 0.000 0.407 223 T N 1.321 115.784 114.554 -0.152 0.000 2.411 223 T HA -0.117 4.238 4.350 0.009 0.000 0.240 223 T C 1.857 176.475 174.700 -0.137 0.000 1.311 223 T CA 2.189 64.208 62.100 -0.134 0.000 1.306 223 T CB -0.877 67.912 68.868 -0.132 0.000 0.872 223 T HN 0.514 nan 8.240 nan 0.000 0.390 224 A N 1.510 124.224 122.820 -0.176 0.000 1.698 224 A HA -0.327 3.998 4.320 0.009 0.000 0.304 224 A C 2.235 179.810 177.584 -0.016 0.000 3.354 224 A CA 2.788 54.734 52.037 -0.152 0.000 0.884 224 A CB -1.740 17.063 19.000 -0.328 0.000 0.798 224 A HN 0.569 nan 8.150 nan 0.000 0.543 225 L N -0.402 120.782 121.223 -0.065 0.000 1.951 225 L HA -0.325 4.020 4.340 0.009 0.000 0.222 225 L C 2.996 179.838 176.870 -0.046 0.000 1.078 225 L CA 2.592 57.400 54.840 -0.054 0.000 0.778 225 L CB -1.127 40.842 42.059 -0.151 0.000 0.893 225 L HN 0.813 nan 8.230 nan 0.000 0.436 226 S N -0.282 115.369 115.700 -0.081 0.000 2.414 226 S HA -0.363 4.112 4.470 0.009 0.000 0.241 226 S C 1.772 176.360 174.600 -0.020 0.000 1.079 226 S CA 2.088 60.251 58.200 -0.061 0.000 1.087 226 S CB -0.586 62.573 63.200 -0.069 0.000 0.927 226 S HN 0.495 nan 8.310 nan 0.000 0.456 227 Q N 1.692 121.489 119.800 -0.005 0.000 2.225 227 Q HA 0.405 4.751 4.340 0.009 0.000 0.222 227 Q C 0.962 176.995 176.000 0.057 0.000 0.887 227 Q CA 0.376 56.193 55.803 0.023 0.000 0.958 227 Q CB -0.725 28.026 28.738 0.021 0.000 1.058 227 Q HN 0.827 nan 8.270 nan 0.000 0.459 228 G N 1.101 109.931 108.800 0.050 0.000 2.356 228 G HA2 -0.356 3.609 3.960 0.009 0.000 0.296 228 G HA3 -0.356 3.609 3.960 0.009 0.000 0.296 228 G C -0.493 174.452 174.900 0.075 0.000 1.022 228 G CA 0.552 45.689 45.100 0.061 0.000 0.961 228 G HN 0.529 nan 8.290 nan 0.000 0.510 229 Y N 1.087 121.381 120.300 -0.011 0.000 2.316 229 Y HA 0.690 5.246 4.550 0.009 0.000 0.331 229 Y C 0.430 176.328 175.900 -0.004 0.000 1.083 229 Y CA -0.928 57.161 58.100 -0.019 0.000 1.206 229 Y CB 0.703 39.120 38.460 -0.070 0.000 1.195 229 Y HN 0.271 nan 8.280 nan 0.000 0.497 230 R N 5.786 125.694 120.500 -0.987 0.000 2.740 230 R HA 0.386 4.732 4.340 0.009 0.000 0.273 230 R C -1.045 174.747 176.300 -0.847 0.000 0.998 230 R CA -1.153 54.531 56.100 -0.693 0.000 0.900 230 R CB 1.644 31.792 30.300 -0.253 0.000 1.223 230 R HN 0.856 nan 8.270 nan 0.000 0.466 231 M N 3.646 122.919 119.600 -0.544 0.000 2.238 231 M HA 0.248 4.733 4.480 0.009 0.000 0.347 231 M C -1.570 174.705 176.300 -0.042 0.000 1.173 231 M CA -1.214 53.921 55.300 -0.274 0.000 1.147 231 M CB 0.468 32.847 32.600 -0.369 0.000 1.547 231 M HN 0.237 nan 8.290 nan 0.000 0.455 232 P HA 0.117 nan 4.420 nan 0.000 0.272 232 P C -0.746 176.498 177.300 -0.092 0.000 1.240 232 P CA -0.368 62.723 63.100 -0.015 0.000 0.791 232 P CB 0.550 32.229 31.700 -0.034 0.000 0.978 233 R N 0.514 120.677 120.500 -0.562 0.000 2.817 233 R HA 0.119 4.464 4.340 0.009 0.000 0.264 233 R C -0.227 175.892 176.300 -0.301 0.000 1.009 233 R CA -0.156 55.295 56.100 -1.082 0.000 1.133 233 R CB -0.004 29.348 30.300 -1.581 0.000 1.013 233 R HN 0.268 nan 8.270 nan 0.000 0.453 234 V N 2.591 122.434 119.914 -0.118 0.000 2.732 234 V HA 0.022 4.147 4.120 0.009 0.000 0.297 234 V C -0.045 176.032 176.094 -0.029 0.000 1.060 234 V CA -0.062 62.246 62.300 0.013 0.000 1.038 234 V CB 1.375 33.255 31.823 0.095 0.000 1.003 234 V HN 0.826 nan 8.190 nan 0.000 0.481 235 E N 6.461 126.660 120.200 -0.001 0.000 1.954 235 E HA 0.051 4.406 4.350 0.009 0.000 0.272 235 E C 0.633 177.235 176.600 0.003 0.000 1.170 235 E CA 0.914 57.309 56.400 -0.007 0.000 1.101 235 E CB -0.359 29.344 29.700 0.006 0.000 1.076 235 E HN 0.810 nan 8.360 nan 0.000 0.449 236 N N 0.054 118.751 118.700 -0.005 0.000 2.457 236 N HA -0.206 4.539 4.740 0.009 0.000 0.236 236 N C 0.031 175.551 175.510 0.017 0.000 1.658 236 N CA 0.397 53.453 53.050 0.011 0.000 3.296 236 N CB -1.707 36.799 38.487 0.031 0.000 1.510 236 N HN 0.418 nan 8.380 nan 0.000 1.132 237 C N 5.443 124.764 119.300 0.035 0.000 1.703 237 C HA 0.165 4.631 4.460 0.009 0.000 0.427 237 C C -1.531 173.482 174.990 0.039 0.000 1.521 237 C CA -0.722 58.323 59.018 0.045 0.000 1.551 237 C CB -1.002 26.773 27.740 0.058 0.000 2.825 237 C HN 0.535 nan 8.230 nan 0.000 0.568 238 P HA 0.117 nan 4.420 nan 0.000 0.266 238 P C 0.547 177.881 177.300 0.056 0.000 1.195 238 P CA 0.514 63.636 63.100 0.036 0.000 0.768 238 P CB 0.528 32.248 31.700 0.033 0.000 0.838 239 D N 1.286 121.720 120.400 0.057 0.000 2.200 239 D HA -0.274 4.372 4.640 0.009 0.000 0.192 239 D C 1.746 178.077 176.300 0.051 0.000 1.008 239 D CA 1.910 55.975 54.000 0.108 0.000 0.872 239 D CB -0.321 40.520 40.800 0.067 0.000 0.923 239 D HN 0.657 nan 8.370 nan 0.000 0.447 240 E N 0.162 120.348 120.200 -0.022 0.000 2.144 240 E HA -0.326 4.030 4.350 0.009 0.000 0.243 240 E C 1.856 178.411 176.600 -0.075 0.000 1.043 240 E CA 1.630 57.969 56.400 -0.101 0.000 0.952 240 E CB -0.344 29.327 29.700 -0.048 0.000 0.849 240 E HN 0.137 nan 8.360 nan 0.000 0.522 241 L N -0.126 121.094 121.223 -0.004 0.000 2.079 241 L HA -0.175 4.171 4.340 0.009 0.000 0.210 241 L C 2.555 179.402 176.870 -0.038 0.000 1.081 241 L CA 1.896 56.734 54.840 -0.004 0.000 0.752 241 L CB -1.344 40.732 42.059 0.027 0.000 0.896 241 L HN 0.418 nan 8.230 nan 0.000 0.433 242 Y N 0.299 120.543 120.300 -0.093 0.000 2.181 242 Y HA -0.263 4.292 4.550 0.008 0.000 0.288 242 Y C 2.452 178.256 175.900 -0.160 0.000 1.146 242 Y CA 1.854 59.886 58.100 -0.113 0.000 1.164 242 Y CB -0.259 38.169 38.460 -0.053 0.000 0.982 242 Y HN 0.266 nan 8.280 nan 0.000 0.515 243 D N -0.450 119.773 120.400 -0.295 0.000 2.213 243 D HA -0.106 4.539 4.640 0.009 0.000 0.205 243 D C 1.482 177.594 176.300 -0.312 0.000 0.961 243 D CA 0.561 54.339 54.000 -0.371 0.000 0.853 243 D CB -0.065 40.620 40.800 -0.191 0.000 0.967 243 D HN 0.307 nan 8.370 nan 0.000 0.496 244 I N 1.377 121.814 120.570 -0.222 0.000 3.688 244 I HA 0.053 4.228 4.170 0.009 0.000 0.307 244 I C 0.993 176.990 176.117 -0.201 0.000 1.287 244 I CA 0.465 61.688 61.300 -0.128 0.000 1.192 244 I CB -0.601 37.375 38.000 -0.040 0.000 1.043 244 I HN 0.059 nan 8.210 nan 0.000 0.442 245 M N -0.780 118.563 119.600 -0.428 0.000 2.195 245 M HA 0.063 4.549 4.480 0.009 0.000 0.243 245 M C 1.481 177.121 176.300 -1.100 0.000 1.313 245 M CA 0.226 55.083 55.300 -0.740 0.000 1.077 245 M CB 0.352 32.531 32.600 -0.701 0.000 1.664 245 M HN -0.053 nan 8.290 nan 0.000 0.584 246 K N 0.536 120.441 120.400 -0.825 0.000 2.365 246 K HA 0.025 4.350 4.320 0.009 0.000 0.199 246 K C 1.720 178.120 176.600 -0.333 0.000 1.045 246 K CA 0.813 56.759 56.287 -0.567 0.000 0.962 246 K CB 0.060 32.288 32.500 -0.455 0.000 0.759 246 K HN 0.386 nan 8.250 nan 0.000 0.469 247 M N 0.595 120.008 119.600 -0.310 0.000 2.065 247 M HA -0.205 4.280 4.480 0.009 0.000 0.259 247 M C 2.436 178.661 176.300 -0.124 0.000 1.071 247 M CA 1.548 56.757 55.300 -0.152 0.000 1.109 247 M CB -1.150 31.407 32.600 -0.072 0.000 1.313 247 M HN 0.234 nan 8.290 nan 0.000 0.408 248 C N -0.712 118.451 119.300 -0.229 0.000 2.410 248 C HA -0.149 4.317 4.460 0.009 0.000 0.281 248 C C 2.050 177.050 174.990 0.017 0.000 1.318 248 C CA 0.117 59.048 59.018 -0.146 0.000 1.776 248 C CB -1.335 26.252 27.740 -0.255 0.000 1.942 248 C HN 0.631 nan 8.230 nan 0.000 0.508 249 W N 0.776 121.982 121.300 -0.156 0.000 3.388 249 W HA 0.242 4.907 4.660 0.010 0.000 0.324 249 W C 0.775 177.436 176.519 0.237 0.000 1.250 249 W CA -0.701 56.557 57.345 -0.145 0.000 1.809 249 W CB -0.882 28.320 29.460 -0.429 0.000 1.083 249 W HN 0.175 nan 8.180 nan 0.000 0.685 250 K N 2.097 122.692 120.400 0.325 0.000 2.250 250 K HA -0.067 4.258 4.320 0.009 0.000 0.277 250 K C 1.330 178.087 176.600 0.263 0.000 1.091 250 K CA 0.285 56.709 56.287 0.228 0.000 1.046 250 K CB 0.390 32.957 32.500 0.112 0.000 0.982 250 K HN 0.144 nan 8.250 nan 0.000 0.429 251 E N 1.955 122.313 120.200 0.264 0.000 2.217 251 E HA -0.250 4.105 4.350 0.009 0.000 0.219 251 E C -0.127 176.532 176.600 0.098 0.000 1.070 251 E CA 1.628 58.123 56.400 0.159 0.000 0.889 251 E CB 0.176 29.937 29.700 0.101 0.000 0.768 251 E HN 0.382 nan 8.360 nan 0.000 0.465 252 K N 0.949 121.401 120.400 0.086 0.000 2.165 252 K HA 0.157 4.482 4.320 0.009 0.000 0.270 252 K C 1.035 177.671 176.600 0.059 0.000 1.091 252 K CA 0.535 56.853 56.287 0.053 0.000 1.019 252 K CB 0.290 32.812 32.500 0.036 0.000 1.101 252 K HN 0.092 nan 8.250 nan 0.000 0.397 253 A N 4.179 127.029 122.820 0.051 0.000 1.969 253 A HA -0.336 3.989 4.320 0.009 0.000 0.223 253 A C 1.984 179.590 177.584 0.037 0.000 1.218 253 A CA 2.116 54.185 52.037 0.053 0.000 0.667 253 A CB -0.319 18.697 19.000 0.027 0.000 0.826 253 A HN 0.817 nan 8.150 nan 0.000 0.472 254 E N -0.654 119.556 120.200 0.017 0.000 2.005 254 E HA -0.204 4.151 4.350 0.009 0.000 0.198 254 E C 1.848 178.441 176.600 -0.011 0.000 1.010 254 E CA 1.051 57.448 56.400 -0.004 0.000 0.825 254 E CB -0.350 29.345 29.700 -0.009 0.000 0.769 254 E HN 0.643 nan 8.360 nan 0.000 0.456 255 E N 0.972 121.171 120.200 -0.002 0.000 2.355 255 E HA -0.227 4.129 4.350 0.009 0.000 0.209 255 E C 0.453 177.037 176.600 -0.026 0.000 1.050 255 E CA 1.042 57.434 56.400 -0.013 0.000 0.843 255 E CB -0.502 29.205 29.700 0.012 0.000 0.742 255 E HN 0.257 nan 8.360 nan 0.000 0.489 256 R N 2.166 122.666 120.500 -0.001 0.000 2.442 256 R HA 0.107 4.452 4.340 0.009 0.000 0.291 256 R C -1.878 174.378 176.300 -0.073 0.000 1.069 256 R CA -1.283 54.810 56.100 -0.011 0.000 1.022 256 R CB 0.089 30.418 30.300 0.048 0.000 0.976 256 R HN 0.048 nan 8.270 nan 0.000 0.443 257 P HA -0.063 nan 4.420 nan 0.000 0.273 257 P C -0.280 176.936 177.300 -0.139 0.000 1.258 257 P CA -0.078 62.947 63.100 -0.125 0.000 0.802 257 P CB 0.435 32.141 31.700 0.009 0.000 1.040 258 T N -3.931 110.563 114.554 -0.100 0.000 2.950 258 T HA 0.382 4.738 4.350 0.009 0.000 0.288 258 T C 1.063 175.685 174.700 -0.130 0.000 1.035 258 T CA -0.464 61.540 62.100 -0.160 0.000 1.028 258 T CB 0.328 69.168 68.868 -0.046 0.000 1.109 258 T HN 0.061 nan 8.240 nan 0.000 0.514 259 F N 0.898 120.847 119.950 -0.002 0.000 2.046 259 F HA -0.000 4.532 4.527 0.010 0.000 0.297 259 F C 2.472 178.247 175.800 -0.042 0.000 1.123 259 F CA 1.805 59.758 58.000 -0.079 0.000 1.199 259 F CB -1.017 37.918 39.000 -0.109 0.000 0.972 259 F HN 0.740 nan 8.300 nan 0.000 0.474 260 D N -0.746 119.764 120.400 0.184 0.000 2.248 260 D HA -0.343 4.303 4.640 0.009 0.000 0.189 260 D C 2.139 178.496 176.300 0.095 0.000 1.011 260 D CA 1.916 55.982 54.000 0.110 0.000 0.868 260 D CB -0.741 40.117 40.800 0.097 0.000 0.931 260 D HN 0.343 nan 8.370 nan 0.000 0.449 261 Y N 0.691 121.001 120.300 0.016 0.000 2.030 261 Y HA -0.239 4.318 4.550 0.011 0.000 0.274 261 Y C 2.368 178.287 175.900 0.032 0.000 1.153 261 Y CA 2.007 60.117 58.100 0.016 0.000 1.115 261 Y CB -0.786 37.677 38.460 0.006 0.000 0.969 261 Y HN 0.060 nan 8.280 nan 0.000 0.488 262 L N -0.023 121.243 121.223 0.072 0.000 1.951 262 L HA -0.356 3.989 4.340 0.009 0.000 0.222 262 L C 2.701 179.528 176.870 -0.072 0.000 1.078 262 L CA 1.887 56.723 54.840 -0.008 0.000 0.778 262 L CB -1.198 40.865 42.059 0.006 0.000 0.893 262 L HN 0.316 nan 8.230 nan 0.000 0.436 263 Q N 0.256 120.028 119.800 -0.046 0.000 2.084 263 Q HA -0.336 4.010 4.340 0.009 0.000 0.215 263 Q C 2.306 178.262 176.000 -0.073 0.000 1.020 263 Q CA 2.891 58.664 55.803 -0.050 0.000 0.887 263 Q CB -0.813 27.916 28.738 -0.014 0.000 0.975 263 Q HN 0.456 nan 8.270 nan 0.000 0.413 264 S N -0.700 114.938 115.700 -0.104 0.000 2.348 264 S HA -0.133 4.342 4.470 0.009 0.000 0.221 264 S C 2.041 176.486 174.600 -0.258 0.000 1.033 264 S CA 2.347 60.453 58.200 -0.155 0.000 1.010 264 S CB -0.660 62.454 63.200 -0.144 0.000 0.891 264 S HN 0.454 nan 8.310 nan 0.000 0.442 265 V N 0.305 119.995 119.914 -0.373 0.000 2.720 265 V HA 0.072 4.198 4.120 0.009 0.000 0.256 265 V C 1.970 177.994 176.094 -0.117 0.000 1.082 265 V CA 1.579 63.635 62.300 -0.407 0.000 1.101 265 V CB -0.925 30.751 31.823 -0.245 0.000 0.693 265 V HN 0.526 nan 8.190 nan 0.000 0.479 266 L N 0.014 121.216 121.223 -0.035 0.000 2.610 266 L HA 0.072 4.417 4.340 0.009 0.000 0.232 266 L C 2.036 178.924 176.870 0.030 0.000 1.149 266 L CA 0.852 55.731 54.840 0.065 0.000 0.872 266 L CB -0.377 41.727 42.059 0.075 0.000 0.992 266 L HN 0.427 nan 8.230 nan 0.000 0.447 267 D N -0.587 119.789 120.400 -0.040 0.000 2.566 267 D HA -0.082 4.563 4.640 0.009 0.000 0.253 267 D C 1.233 177.552 176.300 0.032 0.000 0.992 267 D CA 0.540 54.554 54.000 0.024 0.000 0.940 267 D CB 0.267 41.045 40.800 -0.037 0.000 1.095 267 D HN 0.246 nan 8.370 nan 0.000 0.480 268 D N 1.454 121.723 120.400 -0.218 0.000 2.081 268 D HA -0.133 4.512 4.640 0.009 0.000 0.194 268 D C 1.799 177.959 176.300 -0.233 0.000 0.986 268 D CA 0.869 54.659 54.000 -0.349 0.000 0.837 268 D CB -0.669 39.689 40.800 -0.736 0.000 0.985 268 D HN 0.183 nan 8.370 nan 0.000 0.448 269 F N 0.204 120.170 119.950 0.027 0.000 2.724 269 F HA -0.050 4.482 4.527 0.008 0.000 0.297 269 F C 1.840 177.686 175.800 0.077 0.000 1.200 269 F CA -0.204 57.814 58.000 0.030 0.000 1.468 269 F CB -1.071 37.940 39.000 0.019 0.000 1.116 269 F HN 0.048 nan 8.300 nan 0.000 0.599 270 Y N 1.553 121.884 120.300 0.050 0.000 2.226 270 Y HA -0.107 4.444 4.550 0.003 0.000 0.275 270 Y C 2.725 178.631 175.900 0.010 0.000 1.087 270 Y CA 1.684 59.800 58.100 0.027 0.000 1.086 270 Y CB -1.120 37.334 38.460 -0.011 0.000 1.026 270 Y HN 0.081 nan 8.280 nan 0.000 0.484 271 T N 0.030 114.235 114.554 -0.581 0.000 2.736 271 T HA -0.387 3.969 4.350 0.009 0.000 0.265 271 T C 2.049 176.545 174.700 -0.341 0.000 1.031 271 T CA 2.235 63.973 62.100 -0.602 0.000 1.155 271 T CB -1.513 67.198 68.868 -0.261 0.000 0.849 271 T HN 0.538 nan 8.240 nan 0.000 0.471 272 A N 1.970 124.691 122.820 -0.166 0.000 2.009 272 A HA -0.171 4.154 4.320 0.009 0.000 0.222 272 A C 2.771 180.296 177.584 -0.098 0.000 1.175 272 A CA 2.935 54.928 52.037 -0.074 0.000 0.651 272 A CB -1.564 17.449 19.000 0.021 0.000 0.815 272 A HN 0.907 nan 8.150 nan 0.000 0.459 273 T N -4.024 110.436 114.554 -0.156 0.000 2.937 273 T HA 0.261 4.617 4.350 0.009 0.000 0.260 273 T C 0.623 175.215 174.700 -0.180 0.000 1.051 273 T CA 1.027 63.054 62.100 -0.121 0.000 1.141 273 T CB 0.050 68.888 68.868 -0.051 0.000 0.879 273 T HN 0.658 nan 8.240 nan 0.000 0.459 274 E N 0.000 119.987 120.200 -0.354 0.000 2.725 274 E HA 0.000 4.355 4.350 0.009 0.000 0.291 274 E CA 0.000 56.232 56.400 -0.281 0.000 0.976 274 E CB 0.000 29.606 29.700 -0.156 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440