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 2vav_1_H DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAEXXRPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.461 175.510 -0.081 0.000 1.280 7 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 7 N CB 0.000 38.504 38.487 0.029 0.000 1.341 8 R N 1.647 121.999 120.500 -0.246 0.000 2.189 8 R HA 0.032 5.373 4.340 1.668 0.000 0.223 8 R C 0.555 176.648 176.300 -0.345 0.000 1.092 8 R CA 1.142 57.034 56.100 -0.347 0.000 0.989 8 R CB -0.369 29.643 30.300 -0.480 0.000 0.876 8 R HN 0.321 nan 8.270 nan 0.000 0.457 9 F N 1.612 121.535 119.950 -0.044 0.000 2.118 9 F HA 0.009 5.538 4.527 1.669 0.000 0.293 9 F C 2.732 178.626 175.800 0.157 0.000 1.102 9 F CA 1.308 59.303 58.000 -0.008 0.000 1.247 9 F CB -0.441 38.375 39.000 -0.307 0.000 1.017 9 F HN 0.086 nan 8.300 nan 0.000 0.475 10 E N 1.050 121.409 120.200 0.266 0.000 2.085 10 E HA -0.237 5.114 4.350 1.668 0.000 0.194 10 E C 2.276 178.946 176.600 0.117 0.000 0.994 10 E CA 1.116 57.649 56.400 0.222 0.000 0.801 10 E CB -0.225 29.552 29.700 0.129 0.000 0.743 10 E HN 0.318 nan 8.360 nan 0.000 0.453 11 A N 0.896 123.746 122.820 0.050 0.000 2.024 11 A HA -0.181 5.140 4.320 1.668 0.000 0.220 11 A C 2.241 179.823 177.584 -0.003 0.000 1.164 11 A CA 1.833 53.872 52.037 0.003 0.000 0.643 11 A CB -0.628 18.352 19.000 -0.035 0.000 0.806 11 A HN 0.438 nan 8.150 nan 0.000 0.451 12 S N -1.082 114.630 115.700 0.021 0.000 2.603 12 S HA 0.327 5.798 4.470 1.668 0.000 0.220 12 S C 0.488 175.066 174.600 -0.036 0.000 0.967 12 S CA -0.293 57.910 58.200 0.004 0.000 0.920 12 S CB -0.535 62.690 63.200 0.042 0.000 0.773 12 S HN 0.375 nan 8.310 nan 0.000 0.529 13 L N 1.779 122.969 121.223 -0.056 0.000 2.399 13 L HA 0.441 5.781 4.340 1.668 0.000 0.265 13 L C 0.214 176.960 176.870 -0.207 0.000 1.089 13 L CA -1.076 53.644 54.840 -0.201 0.000 0.802 13 L CB 0.429 42.372 42.059 -0.193 0.000 1.180 13 L HN 0.096 nan 8.230 nan 0.000 0.454 14 D N 0.460 120.656 120.400 -0.340 0.000 2.349 14 D HA 0.188 5.828 4.640 1.668 0.000 0.239 14 D C 0.173 176.431 176.300 -0.069 0.000 1.315 14 D CA -0.085 53.806 54.000 -0.182 0.000 0.937 14 D CB 0.483 41.192 40.800 -0.152 0.000 1.133 14 D HN 0.589 nan 8.370 nan 0.000 0.489 15 A N 0.099 122.908 122.820 -0.019 0.000 2.498 15 A HA 0.374 5.695 4.320 1.668 0.000 0.239 15 A C 0.241 177.825 177.584 0.000 0.000 1.068 15 A CA 0.143 52.169 52.037 -0.018 0.000 0.766 15 A CB -0.013 18.962 19.000 -0.041 0.000 1.003 15 A HN 0.529 nan 8.150 nan 0.000 0.497 16 Q N 0.811 120.568 119.800 -0.072 0.000 2.630 16 Q HA 0.530 5.871 4.340 1.668 0.000 0.295 16 Q C -1.817 174.010 176.000 -0.289 0.000 0.944 16 Q CA -1.054 54.628 55.803 -0.201 0.000 0.766 16 Q CB 1.202 29.858 28.738 -0.137 0.000 1.471 16 Q HN 0.569 nan 8.270 nan 0.000 0.416 17 D N 0.697 120.764 120.400 -0.555 0.000 2.268 17 D HA 0.541 6.181 4.640 1.668 0.000 0.249 17 D C -0.354 175.622 176.300 -0.539 0.000 1.008 17 D CA -0.307 53.333 54.000 -0.600 0.000 0.939 17 D CB 1.518 41.789 40.800 -0.881 0.000 1.170 17 D HN 0.380 nan 8.370 nan 0.000 0.468 18 I N 0.922 121.361 120.570 -0.218 0.000 2.466 18 I HA 0.389 5.560 4.170 1.668 0.000 0.289 18 I C -0.133 176.055 176.117 0.119 0.000 1.026 18 I CA -0.755 60.531 61.300 -0.023 0.000 1.078 18 I CB 1.385 39.386 38.000 0.002 0.000 1.249 18 I HN 0.262 nan 8.210 nan 0.000 0.429 19 A N 7.504 130.472 122.820 0.245 0.000 2.312 19 A HA 0.769 6.089 4.320 1.668 0.000 0.326 19 A C -0.158 177.508 177.584 0.137 0.000 1.172 19 A CA -0.697 51.463 52.037 0.205 0.000 0.821 19 A CB 0.925 20.056 19.000 0.219 0.000 1.166 19 A HN 0.726 nan 8.150 nan 0.000 0.493 20 R N 2.127 122.692 120.500 0.107 0.000 2.387 20 R HA 0.474 5.815 4.340 1.668 0.000 0.314 20 R C -1.202 175.155 176.300 0.095 0.000 0.958 20 R CA -0.666 55.492 56.100 0.097 0.000 0.846 20 R CB 1.402 31.752 30.300 0.083 0.000 1.147 20 R HN 0.521 nan 8.270 nan 0.000 0.447 21 I N 2.894 123.526 120.570 0.103 0.000 2.330 21 I HA 0.045 5.215 4.170 1.668 0.000 0.289 21 I C 1.715 177.908 176.117 0.127 0.000 1.001 21 I CA -0.116 61.252 61.300 0.113 0.000 1.193 21 I CB 1.421 39.490 38.000 0.115 0.000 1.345 21 I HN 0.739 nan 8.210 nan 0.000 0.461 22 S N 7.351 123.118 115.700 0.111 0.000 2.402 22 S HA 0.084 5.555 4.470 1.668 0.000 0.229 22 S C 0.580 175.248 174.600 0.113 0.000 1.021 22 S CA 0.577 58.837 58.200 0.101 0.000 0.974 22 S CB 0.038 63.283 63.200 0.075 0.000 0.800 22 S HN 0.564 nan 8.310 nan 0.000 0.484 23 L N 0.557 121.859 121.223 0.131 0.000 2.470 23 L HA 0.612 5.953 4.340 1.668 0.000 0.268 23 L C -1.508 175.485 176.870 0.205 0.000 0.964 23 L CA -0.678 54.241 54.840 0.132 0.000 0.839 23 L CB 2.152 44.255 42.059 0.074 0.000 1.276 23 L HN 0.267 nan 8.230 nan 0.000 0.403 24 F N 1.552 121.526 119.950 0.040 0.000 2.539 24 F HA 0.485 6.012 4.527 1.667 0.000 0.318 24 F C -0.152 175.651 175.800 0.005 0.000 1.135 24 F CA -0.235 57.782 58.000 0.029 0.000 0.915 24 F CB 2.027 41.054 39.000 0.045 0.000 1.176 24 F HN 0.275 nan 8.300 nan 0.000 0.440 25 T N 7.192 121.297 114.554 -0.749 0.000 2.738 25 T HA 0.404 5.755 4.350 1.668 0.000 0.298 25 T C 0.284 174.590 174.700 -0.657 0.000 0.962 25 T CA -0.416 61.374 62.100 -0.516 0.000 0.972 25 T CB 0.240 68.893 68.868 -0.357 0.000 0.928 25 T HN 0.390 nan 8.240 nan 0.000 0.474 26 L N 3.009 124.044 121.223 -0.313 0.000 2.476 26 L HA 0.155 5.495 4.340 1.668 0.000 0.264 26 L C 2.145 178.912 176.870 -0.172 0.000 1.224 26 L CA -0.263 54.481 54.840 -0.160 0.000 0.821 26 L CB 0.406 42.419 42.059 -0.077 0.000 1.101 26 L HN 0.758 nan 8.230 nan 0.000 0.488 27 E N -0.134 119.997 120.200 -0.115 0.000 2.418 27 E HA -0.141 5.210 4.350 1.668 0.000 0.197 27 E C 1.502 178.044 176.600 -0.097 0.000 1.026 27 E CA 0.963 57.295 56.400 -0.113 0.000 0.862 27 E CB 0.078 29.720 29.700 -0.097 0.000 0.799 27 E HN 0.730 nan 8.360 nan 0.000 0.518 28 S N -0.155 115.491 115.700 -0.091 0.000 2.481 28 S HA 0.123 5.594 4.470 1.668 0.000 0.231 28 S C 1.789 176.340 174.600 -0.081 0.000 0.996 28 S CA 0.523 58.675 58.200 -0.080 0.000 0.942 28 S CB -0.055 63.098 63.200 -0.079 0.000 0.768 28 S HN 0.625 nan 8.310 nan 0.000 0.520 29 G N 0.326 109.067 108.800 -0.099 0.000 2.195 29 G HA2 -0.233 4.727 3.960 1.668 0.000 0.224 29 G HA3 -0.233 4.727 3.960 1.668 0.000 0.224 29 G C 0.186 175.032 174.900 -0.090 0.000 0.990 29 G CA -0.015 45.029 45.100 -0.094 0.000 0.639 29 G HN 1.433 nan 8.290 nan 0.000 0.514 30 V N 1.178 121.037 119.914 -0.092 0.000 2.686 30 V HA 0.692 5.813 4.120 1.668 0.000 0.295 30 V C 0.542 176.586 176.094 -0.084 0.000 1.055 30 V CA -0.541 61.710 62.300 -0.082 0.000 1.050 30 V CB 1.118 32.888 31.823 -0.088 0.000 0.984 30 V HN 0.319 nan 8.190 nan 0.000 0.482 31 I N 6.540 127.079 120.570 -0.051 0.000 2.336 31 I HA 0.402 5.572 4.170 1.668 0.000 0.292 31 I C 0.008 176.141 176.117 0.026 0.000 0.991 31 I CA -0.188 61.096 61.300 -0.027 0.000 1.227 31 I CB 1.399 39.387 38.000 -0.020 0.000 1.366 31 I HN 0.544 nan 8.210 nan 0.000 0.466 32 L N 6.484 127.753 121.223 0.077 0.000 2.360 32 L HA 0.594 5.934 4.340 1.668 0.000 0.271 32 L C 0.081 177.056 176.870 0.174 0.000 1.057 32 L CA -0.646 54.282 54.840 0.147 0.000 0.803 32 L CB 1.279 43.449 42.059 0.186 0.000 1.207 32 L HN 0.549 nan 8.230 nan 0.000 0.445 33 R N 0.815 121.431 120.500 0.192 0.000 2.686 33 R HA 0.198 5.539 4.340 1.668 0.000 0.286 33 R C -0.987 175.411 176.300 0.163 0.000 0.969 33 R CA -0.643 55.549 56.100 0.153 0.000 0.898 33 R CB 1.277 31.648 30.300 0.119 0.000 1.183 33 R HN 0.675 nan 8.270 nan 0.000 0.456 34 D N 1.866 122.345 120.400 0.132 0.000 2.735 34 D HA -0.139 5.502 4.640 1.668 0.000 0.235 34 D C -1.256 175.129 176.300 0.143 0.000 1.175 34 D CA 0.629 54.700 54.000 0.117 0.000 0.683 34 D CB -0.335 40.518 40.800 0.089 0.000 1.008 34 D HN 0.137 nan 8.370 nan 0.000 0.416 35 V N 2.357 122.364 119.914 0.155 0.000 2.385 35 V HA 0.402 5.522 4.120 1.668 0.000 0.269 35 V C -1.488 174.686 176.094 0.134 0.000 1.043 35 V CA -1.146 61.255 62.300 0.169 0.000 0.906 35 V CB 1.193 33.114 31.823 0.165 0.000 0.995 35 V HN 0.246 nan 8.190 nan 0.000 0.467 36 P HA 0.284 nan 4.420 nan 0.000 0.280 36 P C -0.864 176.509 177.300 0.122 0.000 1.244 36 P CA -0.174 62.995 63.100 0.116 0.000 0.784 36 P CB 1.628 33.389 31.700 0.102 0.000 0.913 37 V N 2.886 122.882 119.914 0.136 0.000 2.443 37 V HA 0.533 5.654 4.120 1.668 0.000 0.293 37 V C 0.413 176.623 176.094 0.194 0.000 1.021 37 V CA -0.841 61.560 62.300 0.169 0.000 0.848 37 V CB 1.282 33.210 31.823 0.174 0.000 0.998 37 V HN 0.716 nan 8.190 nan 0.000 0.424 38 A N 5.475 128.385 122.820 0.150 0.000 2.304 38 A HA 0.940 6.261 4.320 1.668 0.000 0.301 38 A C -0.817 176.831 177.584 0.108 0.000 1.132 38 A CA -0.272 51.811 52.037 0.076 0.000 0.819 38 A CB 0.701 19.731 19.000 0.049 0.000 1.094 38 A HN 1.242 nan 8.150 nan 0.000 0.492 39 Y N -0.828 119.408 120.300 -0.106 0.000 2.670 39 Y HA 0.821 6.371 4.550 1.667 0.000 0.334 39 Y C -0.946 174.770 175.900 -0.307 0.000 1.185 39 Y CA -1.514 56.468 58.100 -0.197 0.000 1.053 39 Y CB 1.305 39.653 38.460 -0.186 0.000 1.298 39 Y HN 0.607 nan 8.280 nan 0.000 0.459 40 K N 1.275 121.484 120.400 -0.318 0.000 2.501 40 K HA 0.743 6.063 4.320 1.668 0.000 0.252 40 K C -1.630 174.462 176.600 -0.847 0.000 0.934 40 K CA -0.247 55.611 56.287 -0.715 0.000 0.797 40 K CB 2.140 34.013 32.500 -1.044 0.000 1.270 40 K HN 1.026 nan 8.250 nan 0.000 0.431 41 S N 2.475 117.635 115.700 -0.900 0.000 2.599 41 S HA 0.743 6.213 4.470 1.668 0.000 0.294 41 S C -1.146 172.956 174.600 -0.831 0.000 1.094 41 S CA -0.934 56.801 58.200 -0.774 0.000 0.931 41 S CB 0.974 63.884 63.200 -0.483 0.000 1.093 41 S HN 0.528 nan 8.310 nan 0.000 0.488 42 W N 0.380 121.602 121.300 -0.129 0.000 2.998 42 W HA 0.584 6.245 4.660 1.669 0.000 0.335 42 W C 0.500 177.069 176.519 0.082 0.000 1.110 42 W CA -0.083 57.267 57.345 0.009 0.000 1.230 42 W CB 1.652 31.157 29.460 0.075 0.000 1.405 42 W HN 1.460 nan 8.180 nan 0.000 0.493 43 G N 2.152 111.155 108.800 0.339 0.000 2.660 43 G HA2 -0.159 4.802 3.960 1.668 0.000 0.247 43 G HA3 -0.159 4.802 3.960 1.668 0.000 0.247 43 G C -1.321 173.802 174.900 0.370 0.000 1.328 43 G CA -1.000 44.288 45.100 0.314 0.000 0.884 43 G HN 0.502 nan 8.290 nan 0.000 0.531 44 R N -0.783 119.892 120.500 0.291 0.000 2.686 44 R HA 0.562 5.902 4.340 1.668 0.000 0.286 44 R C 0.518 176.866 176.300 0.080 0.000 0.969 44 R CA -0.966 55.233 56.100 0.164 0.000 0.898 44 R CB 1.484 31.828 30.300 0.073 0.000 1.183 44 R HN 0.598 nan 8.270 nan 0.000 0.456 45 M N 2.998 122.489 119.600 -0.183 0.000 2.245 45 M HA 0.024 5.505 4.480 1.668 0.000 0.344 45 M C 0.403 176.649 176.300 -0.090 0.000 1.170 45 M CA -0.054 55.122 55.300 -0.207 0.000 1.135 45 M CB 0.484 32.825 32.600 -0.430 0.000 1.574 45 M HN 0.627 nan 8.290 nan 0.000 0.452 46 N N 2.179 120.850 118.700 -0.047 0.000 2.347 46 N HA 0.097 5.837 4.740 1.668 0.000 0.253 46 N C 0.479 175.961 175.510 -0.046 0.000 1.274 46 N CA -0.632 52.395 53.050 -0.037 0.000 0.941 46 N CB 0.111 38.584 38.487 -0.023 0.000 1.200 46 N HN 0.421 nan 8.380 nan 0.000 0.514 47 V N -0.507 119.387 119.914 -0.035 0.000 2.407 47 V HA -0.188 4.933 4.120 1.668 0.000 0.248 47 V C 2.361 178.438 176.094 -0.029 0.000 1.055 47 V CA 2.073 64.354 62.300 -0.032 0.000 1.049 47 V CB -1.019 30.790 31.823 -0.023 0.000 0.662 47 V HN 0.769 nan 8.190 nan 0.000 0.455 48 S N -1.057 114.630 115.700 -0.022 0.000 2.447 48 S HA -0.063 5.407 4.470 1.668 0.000 0.233 48 S C 1.027 175.618 174.600 -0.014 0.000 1.006 48 S CA 0.366 58.557 58.200 -0.014 0.000 0.957 48 S CB -0.219 62.976 63.200 -0.008 0.000 0.773 48 S HN 0.624 nan 8.310 nan 0.000 0.507 49 R N 0.750 121.233 120.500 -0.028 0.000 3.531 49 R HA -0.143 5.198 4.340 1.668 0.000 0.280 49 R C -0.876 175.420 176.300 -0.007 0.000 1.130 49 R CA 1.052 57.130 56.100 -0.036 0.000 0.757 49 R CB -2.550 27.726 30.300 -0.040 0.000 1.218 49 R HN 0.565 nan 8.270 nan 0.000 0.454 50 D N -0.611 119.793 120.400 0.006 0.000 2.620 50 D HA -0.006 5.635 4.640 1.668 0.000 0.260 50 D C 0.417 176.743 176.300 0.044 0.000 1.367 50 D CA -0.371 53.636 54.000 0.013 0.000 0.805 50 D CB -0.180 40.626 40.800 0.010 0.000 1.096 50 D HN 0.317 nan 8.370 nan 0.000 0.488 51 N N 0.097 118.848 118.700 0.086 0.000 2.328 51 N HA 0.058 5.798 4.740 1.668 0.000 0.247 51 N C -0.570 175.102 175.510 0.270 0.000 1.165 51 N CA -0.547 52.620 53.050 0.196 0.000 0.873 51 N CB -0.680 37.899 38.487 0.152 0.000 1.125 51 N HN 0.127 nan 8.380 nan 0.000 0.513 52 C N 1.218 120.614 119.300 0.161 0.000 2.576 52 C HA 0.494 5.954 4.460 1.668 0.000 0.401 52 C C 0.119 175.082 174.990 -0.044 0.000 1.314 52 C CA -0.260 58.851 59.018 0.154 0.000 1.855 52 C CB -0.732 27.085 27.740 0.129 0.000 2.537 52 C HN 0.250 nan 8.230 nan 0.000 0.578 53 V N 8.713 128.555 119.914 -0.120 0.000 2.384 53 V HA 0.401 5.522 4.120 1.668 0.000 0.287 53 V C 0.193 176.101 176.094 -0.310 0.000 1.020 53 V CA -0.229 61.905 62.300 -0.276 0.000 0.850 53 V CB 1.416 33.003 31.823 -0.393 0.000 0.987 53 V HN 0.733 nan 8.190 nan 0.000 0.436 54 I N 5.343 125.705 120.570 -0.348 0.000 2.331 54 I HA 0.395 5.566 4.170 1.668 0.000 0.292 54 I C -0.367 175.573 176.117 -0.295 0.000 0.998 54 I CA -0.524 60.552 61.300 -0.375 0.000 1.267 54 I CB 1.668 39.300 38.000 -0.614 0.000 1.386 54 I HN 0.269 nan 8.210 nan 0.000 0.476 55 V N 5.755 125.526 119.914 -0.238 0.000 2.398 55 V HA 0.297 5.418 4.120 1.668 0.000 0.286 55 V C -0.251 175.857 176.094 0.024 0.000 1.026 55 V CA -0.578 61.642 62.300 -0.133 0.000 0.868 55 V CB 1.483 33.147 31.823 -0.265 0.000 0.982 55 V HN 0.802 nan 8.190 nan 0.000 0.443 56 C N 5.040 124.413 119.300 0.122 0.000 2.295 56 C HA 0.643 6.104 4.460 1.668 0.000 0.331 56 C C 0.453 175.560 174.990 0.194 0.000 1.280 56 C CA -0.761 58.347 59.018 0.149 0.000 1.746 56 C CB -0.327 27.562 27.740 0.249 0.000 2.328 56 C HN 1.080 nan 8.230 nan 0.000 0.521 57 H N 0.523 119.643 119.070 0.084 0.000 2.490 57 H HA 0.688 6.244 4.556 1.667 0.000 0.354 57 H C 0.436 175.832 175.328 0.114 0.000 1.365 57 H CA -0.273 55.871 56.048 0.161 0.000 1.413 57 H CB 0.034 29.879 29.762 0.139 0.000 1.631 57 H HN 0.577 nan 8.280 nan 0.000 0.607 58 T N -1.536 113.147 114.554 0.215 0.000 2.862 58 T HA 0.146 5.497 4.350 1.668 0.000 0.276 58 T C 1.359 176.217 174.700 0.264 0.000 0.974 58 T CA -0.437 61.689 62.100 0.045 0.000 0.966 58 T CB 0.942 69.620 68.868 -0.316 0.000 1.072 58 T HN 0.607 nan 8.240 nan 0.000 0.538 59 L N 1.233 122.539 121.223 0.140 0.000 2.030 59 L HA -0.136 5.205 4.340 1.668 0.000 0.222 59 L C 2.242 179.246 176.870 0.223 0.000 1.082 59 L CA 2.958 57.867 54.840 0.115 0.000 0.785 59 L CB -1.176 40.923 42.059 0.067 0.000 0.895 59 L HN 1.080 nan 8.230 nan 0.000 0.439 60 T N -4.085 110.564 114.554 0.158 0.000 3.129 60 T HA 0.277 5.628 4.350 1.668 0.000 0.267 60 T C 0.652 175.605 174.700 0.421 0.000 1.018 60 T CA 0.211 62.443 62.100 0.220 0.000 0.903 60 T CB -0.459 68.397 68.868 -0.019 0.000 1.067 60 T HN 0.477 nan 8.240 nan 0.000 0.549 61 S N 1.714 117.528 115.700 0.190 0.000 2.672 61 S HA 0.662 6.133 4.470 1.668 0.000 0.276 61 S C 0.457 174.928 174.600 -0.214 0.000 1.207 61 S CA -0.205 57.972 58.200 -0.040 0.000 1.002 61 S CB 1.400 64.436 63.200 -0.274 0.000 0.998 61 S HN 0.648 nan 8.310 nan 0.000 0.542 62 S N 1.400 116.856 115.700 -0.406 0.000 2.694 62 S HA 0.659 6.130 4.470 1.668 0.000 0.278 62 S C 1.310 175.689 174.600 -0.369 0.000 1.152 62 S CA -0.357 57.569 58.200 -0.457 0.000 1.010 62 S CB 0.425 63.292 63.200 -0.555 0.000 1.104 62 S HN 1.386 nan 8.310 nan 0.000 0.547 63 A N -0.551 122.164 122.820 -0.175 0.000 2.178 63 A HA 0.037 5.357 4.320 1.668 0.000 0.218 63 A C 0.571 178.126 177.584 -0.047 0.000 1.157 63 A CA 0.841 52.831 52.037 -0.077 0.000 0.689 63 A CB -1.218 17.704 19.000 -0.129 0.000 0.787 63 A HN 0.841 nan 8.150 nan 0.000 0.465 64 H N -0.512 118.577 119.070 0.031 0.000 3.045 64 H HA 0.295 5.851 4.556 1.667 0.000 0.254 64 H C 1.164 176.531 175.328 0.066 0.000 1.747 64 H CA -0.049 56.065 56.048 0.109 0.000 1.444 64 H CB 0.098 29.865 29.762 0.008 0.000 1.778 64 H HN 0.055 nan 8.280 nan 0.000 0.544 65 V N 1.462 121.433 119.914 0.095 0.000 2.490 65 V HA -0.261 4.860 4.120 1.668 0.000 0.250 65 V C 2.236 177.987 176.094 -0.572 0.000 1.061 65 V CA 2.251 64.319 62.300 -0.386 0.000 1.064 65 V CB -0.551 31.182 31.823 -0.150 0.000 0.670 65 V HN 0.841 nan 8.190 nan 0.000 0.461 66 T N -1.163 113.062 114.554 -0.548 0.000 2.869 66 T HA -0.218 5.133 4.350 1.668 0.000 0.270 66 T C 1.842 176.410 174.700 -0.221 0.000 1.082 66 T CA 1.661 63.413 62.100 -0.580 0.000 1.123 66 T CB -0.543 67.962 68.868 -0.604 0.000 0.856 66 T HN 0.647 nan 8.240 nan 0.000 0.499 67 S N 0.400 116.026 115.700 -0.123 0.000 2.496 67 S HA 0.025 5.496 4.470 1.668 0.000 0.224 67 S C 1.794 176.484 174.600 0.150 0.000 0.996 67 S CA 0.145 58.365 58.200 0.034 0.000 0.927 67 S CB -0.682 62.576 63.200 0.097 0.000 0.774 67 S HN 0.920 nan 8.310 nan 0.000 0.524 68 W N -2.279 119.076 121.300 0.091 0.000 2.865 68 W HA 0.480 6.138 4.660 1.665 0.000 0.300 68 W C -0.165 176.490 176.519 0.227 0.000 1.096 68 W CA -0.565 56.830 57.345 0.083 0.000 1.524 68 W CB -0.252 29.196 29.460 -0.020 0.000 0.991 68 W HN 0.287 nan 8.180 nan 0.000 0.571 69 W N 4.040 125.155 121.300 -0.309 0.000 2.159 69 W HA 0.327 5.982 4.660 1.659 0.000 0.375 69 W C -1.524 174.982 176.519 -0.022 0.000 0.794 69 W CA -2.953 54.293 57.345 -0.165 0.000 2.716 69 W CB -0.408 28.836 29.460 -0.361 0.000 1.583 69 W HN -0.208 nan 8.180 nan 0.000 0.702 70 P HA -0.146 nan 4.420 nan 0.000 0.220 70 P C 1.496 178.863 177.300 0.112 0.000 1.148 70 P CA 2.049 65.200 63.100 0.085 0.000 0.803 70 P CB -0.181 31.541 31.700 0.037 0.000 0.782 71 T N -3.913 110.673 114.554 0.053 0.000 3.129 71 T HA 0.093 5.443 4.350 1.668 0.000 0.251 71 T C 1.529 176.136 174.700 -0.155 0.000 1.117 71 T CA 0.134 62.217 62.100 -0.027 0.000 1.034 71 T CB -0.827 68.022 68.868 -0.033 0.000 0.968 71 T HN -0.118 nan 8.240 nan 0.000 0.526 72 L N -0.153 120.917 121.223 -0.256 0.000 2.554 72 L HA 0.445 5.786 4.340 1.668 0.000 0.226 72 L C -0.104 176.380 176.870 -0.644 0.000 1.137 72 L CA 0.444 54.890 54.840 -0.655 0.000 0.863 72 L CB -0.335 41.012 42.059 -1.187 0.000 0.985 72 L HN 0.261 nan 8.230 nan 0.000 0.451 73 F N -0.414 119.394 119.950 -0.236 0.000 2.421 73 F HA 0.636 6.163 4.527 1.668 0.000 0.337 73 F C 0.938 176.668 175.800 -0.117 0.000 1.105 73 F CA -0.397 57.504 58.000 -0.165 0.000 1.049 73 F CB 1.235 40.082 39.000 -0.254 0.000 1.139 73 F HN -0.048 nan 8.300 nan 0.000 0.479 74 G N 1.992 110.842 108.800 0.083 0.000 2.357 74 G HA2 -0.003 4.958 3.960 1.668 0.000 0.643 74 G HA3 -0.003 4.958 3.960 1.668 0.000 0.643 74 G C -1.632 173.281 174.900 0.022 0.000 1.358 74 G CA -1.232 43.906 45.100 0.063 0.000 0.986 74 G HN 0.536 nan 8.290 nan 0.000 0.620 75 Q N 0.462 120.276 119.800 0.024 0.000 2.283 75 Q HA 0.356 5.697 4.340 1.668 0.000 0.301 75 Q C 1.661 177.651 176.000 -0.016 0.000 1.063 75 Q CA 2.356 58.162 55.803 0.005 0.000 0.952 75 Q CB 0.264 29.005 28.738 0.006 0.000 1.166 75 Q HN 2.542 nan 8.270 nan 0.000 0.381 76 G N 4.152 112.937 108.800 -0.025 0.000 2.212 76 G HA2 -0.252 4.709 3.960 1.668 0.000 0.266 76 G HA3 -0.252 4.709 3.960 1.668 0.000 0.266 76 G C 0.326 175.188 174.900 -0.064 0.000 0.978 76 G CA 0.498 45.575 45.100 -0.038 0.000 0.632 76 G HN 0.564 nan 8.290 nan 0.000 0.537 77 R N -0.125 120.325 120.500 -0.084 0.000 2.519 77 R HA 0.782 6.123 4.340 1.668 0.000 0.244 77 R C 1.879 178.050 176.300 -0.215 0.000 1.241 77 R CA 0.115 56.117 56.100 -0.164 0.000 1.120 77 R CB -0.415 29.771 30.300 -0.190 0.000 1.333 77 R HN 0.432 nan 8.270 nan 0.000 0.587 78 A N 0.603 123.171 122.820 -0.420 0.000 1.873 78 A HA -0.027 5.293 4.320 1.668 0.000 0.215 78 A C 0.453 177.781 177.584 -0.426 0.000 1.186 78 A CA 1.147 52.868 52.037 -0.527 0.000 0.616 78 A CB -0.299 18.155 19.000 -0.909 0.000 0.823 78 A HN 0.394 nan 8.150 nan 0.000 0.442 79 F N 1.537 121.202 119.950 -0.475 0.000 2.467 79 F HA 0.291 5.818 4.527 1.666 0.000 0.349 79 F C -0.013 175.642 175.800 -0.241 0.000 1.182 79 F CA -2.019 55.670 58.000 -0.518 0.000 1.279 79 F CB -0.299 37.986 39.000 -1.191 0.000 1.626 79 F HN 0.071 nan 8.300 nan 0.000 0.596 80 D N 1.664 122.171 120.400 0.178 0.000 2.344 80 D HA 0.012 5.653 4.640 1.668 0.000 0.253 80 D C 1.314 177.727 176.300 0.189 0.000 1.255 80 D CA 0.169 54.257 54.000 0.147 0.000 0.894 80 D CB 1.001 41.870 40.800 0.114 0.000 1.067 80 D HN 0.481 nan 8.370 nan 0.000 0.492 81 T N 0.003 114.657 114.554 0.166 0.000 3.163 81 T HA -0.050 5.301 4.350 1.668 0.000 0.260 81 T C 1.616 176.390 174.700 0.123 0.000 1.156 81 T CA 0.266 62.483 62.100 0.196 0.000 1.072 81 T CB 0.102 69.109 68.868 0.232 0.000 0.937 81 T HN 0.138 nan 8.240 nan 0.000 0.528 82 S N 1.327 117.060 115.700 0.056 0.000 2.446 82 S HA 0.147 5.618 4.470 1.668 0.000 0.225 82 S C 2.041 176.601 174.600 -0.067 0.000 1.016 82 S CA 0.142 58.344 58.200 0.002 0.000 0.943 82 S CB 0.015 63.205 63.200 -0.017 0.000 0.786 82 S HN 0.557 nan 8.310 nan 0.000 0.508 83 R N -0.975 119.425 120.500 -0.165 0.000 2.250 83 R HA 0.286 5.627 4.340 1.668 0.000 0.194 83 R C -0.432 175.597 176.300 -0.452 0.000 0.927 83 R CA 0.391 56.235 56.100 -0.427 0.000 1.052 83 R CB 0.406 30.234 30.300 -0.787 0.000 1.055 83 R HN 0.345 nan 8.270 nan 0.000 0.537 84 Y N -0.988 119.359 120.300 0.078 0.000 2.576 84 Y HA 0.324 5.876 4.550 1.669 0.000 0.346 84 Y C -0.907 175.109 175.900 0.193 0.000 1.018 84 Y CA -1.508 56.655 58.100 0.105 0.000 1.050 84 Y CB 1.628 40.126 38.460 0.063 0.000 1.280 84 Y HN -0.198 nan 8.280 nan 0.000 0.474 85 F N 4.695 124.775 119.950 0.217 0.000 2.313 85 F HA 0.513 6.041 4.527 1.669 0.000 0.369 85 F C -1.029 174.847 175.800 0.128 0.000 1.109 85 F CA -1.219 56.868 58.000 0.146 0.000 1.132 85 F CB 0.073 39.120 39.000 0.077 0.000 1.291 85 F HN 0.183 nan 8.300 nan 0.000 0.496 86 I N 7.960 128.472 120.570 -0.097 0.000 2.353 86 I HA 0.396 5.566 4.170 1.668 0.000 0.293 86 I C -0.244 175.727 176.117 -0.243 0.000 0.992 86 I CA -0.593 60.633 61.300 -0.123 0.000 1.268 86 I CB 1.282 39.330 38.000 0.079 0.000 1.387 86 I HN 0.618 nan 8.210 nan 0.000 0.478 87 I N 6.096 126.485 120.570 -0.301 0.000 2.619 87 I HA 0.445 5.615 4.170 1.668 0.000 0.292 87 I C -1.378 174.671 176.117 -0.113 0.000 1.100 87 I CA -0.319 60.800 61.300 -0.302 0.000 1.043 87 I CB 2.245 39.940 38.000 -0.508 0.000 1.239 87 I HN 0.718 nan 8.210 nan 0.000 0.420 88 C N 8.198 127.483 119.300 -0.025 0.000 2.364 88 C HA 0.706 6.167 4.460 1.668 0.000 0.324 88 C C -0.900 174.059 174.990 -0.052 0.000 1.234 88 C CA -0.554 58.468 59.018 0.006 0.000 1.417 88 C CB 0.351 28.192 27.740 0.168 0.000 2.101 88 C HN 0.678 nan 8.230 nan 0.000 0.466 89 L N 5.809 126.944 121.223 -0.146 0.000 2.309 89 L HA 0.495 5.835 4.340 1.668 0.000 0.282 89 L C 0.595 177.364 176.870 -0.169 0.000 1.036 89 L CA 0.048 54.735 54.840 -0.256 0.000 0.806 89 L CB 0.747 42.338 42.059 -0.780 0.000 1.220 89 L HN 0.707 nan 8.230 nan 0.000 0.429 90 N N 1.421 120.137 118.700 0.027 0.000 2.520 90 N HA 0.129 5.869 4.740 1.668 0.000 0.273 90 N C -0.950 174.737 175.510 0.296 0.000 1.155 90 N CA -0.427 52.740 53.050 0.196 0.000 0.967 90 N CB 0.526 39.131 38.487 0.197 0.000 1.092 90 N HN 0.450 nan 8.380 nan 0.000 0.457 91 Y N 2.103 122.617 120.300 0.356 0.000 2.397 91 Y HA 0.081 5.631 4.550 1.666 0.000 0.335 91 Y C 0.853 176.837 175.900 0.141 0.000 1.213 91 Y CA -0.931 57.269 58.100 0.167 0.000 1.391 91 Y CB 0.713 39.170 38.460 -0.005 0.000 1.293 91 Y HN 0.256 nan 8.280 nan 0.000 0.557 92 L N 2.035 123.422 121.223 0.273 0.000 2.485 92 L HA 0.142 5.482 4.340 1.668 0.000 0.275 92 L C 1.243 178.208 176.870 0.157 0.000 1.207 92 L CA 0.973 55.933 54.840 0.200 0.000 0.855 92 L CB 0.085 42.292 42.059 0.248 0.000 1.114 92 L HN 1.104 nan 8.230 nan 0.000 0.485 93 G N 1.342 110.090 108.800 -0.088 0.000 2.234 93 G HA2 -0.277 4.684 3.960 1.668 0.000 0.235 93 G HA3 -0.277 4.684 3.960 1.668 0.000 0.235 93 G C 0.355 175.173 174.900 -0.137 0.000 0.997 93 G CA 0.205 45.221 45.100 -0.141 0.000 0.623 93 G HN 0.679 nan 8.290 nan 0.000 0.514 94 S N 1.345 117.014 115.700 -0.052 0.000 2.617 94 S HA 0.620 6.090 4.470 1.668 0.000 0.269 94 S C -0.800 173.614 174.600 -0.310 0.000 1.292 94 S CA -0.558 57.612 58.200 -0.050 0.000 1.010 94 S CB 1.616 64.935 63.200 0.198 0.000 0.944 94 S HN 0.113 nan 8.310 nan 0.000 0.536 95 P HA 0.170 nan 4.420 nan 0.000 0.249 95 P C -0.131 176.819 177.300 -0.583 0.000 1.229 95 P CA 0.359 62.970 63.100 -0.815 0.000 0.788 95 P CB -0.128 30.673 31.700 -1.499 0.000 1.072 96 F N 0.054 119.967 119.950 -0.062 0.000 2.750 96 F HA 0.489 6.016 4.527 1.667 0.000 0.297 96 F C 1.768 177.583 175.800 0.026 0.000 1.138 96 F CA 0.188 58.193 58.000 0.007 0.000 1.346 96 F CB 0.111 39.124 39.000 0.021 0.000 0.965 96 F HN 0.081 nan 8.300 nan 0.000 0.514 97 G N -1.029 107.845 108.800 0.124 0.000 3.033 97 G HA2 -0.197 4.764 3.960 1.668 0.000 0.196 97 G HA3 -0.197 4.764 3.960 1.668 0.000 0.196 97 G C 0.461 175.410 174.900 0.081 0.000 1.078 97 G CA -0.257 44.903 45.100 0.100 0.000 0.805 97 G HN 0.160 nan 8.290 nan 0.000 0.472 98 S N 1.205 116.964 115.700 0.097 0.000 2.614 98 S HA 0.639 6.110 4.470 1.668 0.000 0.265 98 S C 0.871 175.492 174.600 0.035 0.000 1.303 98 S CA 0.247 58.507 58.200 0.101 0.000 1.000 98 S CB 1.307 64.605 63.200 0.164 0.000 0.935 98 S HN 1.613 nan 8.310 nan 0.000 0.551 99 A N 1.092 123.951 122.820 0.065 0.000 2.566 99 A HA 0.497 5.817 4.320 1.668 0.000 0.245 99 A C 0.802 178.152 177.584 -0.390 0.000 1.056 99 A CA 0.620 52.669 52.037 0.021 0.000 0.757 99 A CB -0.842 18.296 19.000 0.231 0.000 0.979 99 A HN 1.064 nan 8.150 nan 0.000 0.508 100 G N 1.563 109.937 108.800 -0.709 0.000 2.554 100 G HA2 0.517 5.478 3.960 1.668 0.000 0.306 100 G HA3 0.517 5.478 3.960 1.668 0.000 0.306 100 G C -2.635 171.779 174.900 -0.810 0.000 1.320 100 G CA -0.221 44.050 45.100 -1.380 0.000 0.800 100 G HN 0.206 nan 8.290 nan 0.000 0.481 101 P HA 0.015 nan 4.420 nan 0.000 0.218 101 P C 1.565 178.846 177.300 -0.032 0.000 1.146 101 P CA 1.121 64.157 63.100 -0.107 0.000 0.813 101 P CB 0.159 31.831 31.700 -0.046 0.000 0.778 102 C N -1.428 117.812 119.300 -0.100 0.000 2.618 102 C HA 0.137 5.597 4.460 1.668 0.000 0.264 102 C C 1.394 176.391 174.990 0.012 0.000 1.334 102 C CA 0.193 59.194 59.018 -0.029 0.000 1.731 102 C CB -1.456 26.258 27.740 -0.044 0.000 1.852 102 C HN 0.263 nan 8.230 nan 0.000 0.566 103 S N 0.959 116.687 115.700 0.047 0.000 2.617 103 S HA 0.505 5.975 4.470 1.668 0.000 0.283 103 S C -3.028 171.620 174.600 0.080 0.000 1.189 103 S CA -1.291 56.959 58.200 0.083 0.000 1.036 103 S CB 0.753 64.014 63.200 0.101 0.000 1.014 103 S HN 0.012 nan 8.310 nan 0.000 0.522 104 P HA 0.119 nan 4.420 nan 0.000 0.265 104 P C -0.831 176.293 177.300 -0.293 0.000 1.193 104 P CA 0.156 63.198 63.100 -0.098 0.000 0.765 104 P CB 0.226 31.896 31.700 -0.051 0.000 0.823 105 D N 4.848 124.960 120.400 -0.479 0.000 2.365 105 D HA 0.084 5.725 4.640 1.668 0.000 0.237 105 D C -1.312 174.787 176.300 -0.335 0.000 1.190 105 D CA -2.209 51.318 54.000 -0.789 0.000 0.867 105 D CB 0.648 41.064 40.800 -0.640 0.000 1.050 105 D HN 0.204 nan 8.370 nan 0.000 0.491 106 P HA -0.008 nan 4.420 nan 0.000 0.226 106 P C -0.090 177.177 177.300 -0.055 0.000 1.153 106 P CA 0.540 63.595 63.100 -0.076 0.000 0.777 106 P CB 0.552 32.252 31.700 -0.001 0.000 0.794 107 D N -0.175 120.188 120.400 -0.063 0.000 2.615 107 D HA 0.398 6.038 4.640 1.668 0.000 0.236 107 D C 0.362 176.637 176.300 -0.043 0.000 1.233 107 D CA 0.043 54.024 54.000 -0.032 0.000 0.829 107 D CB 0.671 41.469 40.800 -0.003 0.000 1.024 107 D HN 0.130 nan 8.370 nan 0.000 0.490 108 A N 0.203 122.983 122.820 -0.066 0.000 2.515 108 A HA 0.558 5.879 4.320 1.668 0.000 0.296 108 A C 0.142 177.694 177.584 -0.053 0.000 1.094 108 A CA -0.565 51.436 52.037 -0.059 0.000 0.718 108 A CB 1.980 20.933 19.000 -0.078 0.000 1.307 108 A HN 0.026 nan 8.150 nan 0.000 0.408 113 P HA 0.073 nan 4.420 nan 0.000 0.269 113 P C -0.006 177.276 177.300 -0.031 0.000 1.215 113 P CA -0.152 62.917 63.100 -0.052 0.000 0.780 113 P CB 0.310 32.002 31.700 -0.014 0.000 0.898 114 Y N 1.377 121.698 120.300 0.035 0.000 2.193 114 Y HA -0.210 5.341 4.550 1.668 0.000 0.285 114 Y C 2.207 178.137 175.900 0.050 0.000 1.166 114 Y CA 1.953 60.105 58.100 0.087 0.000 1.181 114 Y CB -0.980 37.611 38.460 0.220 0.000 0.976 114 Y HN 0.682 nan 8.280 nan 0.000 0.520 115 G N 0.227 109.121 108.800 0.156 0.000 2.634 115 G HA2 -0.428 4.532 3.960 1.668 0.000 0.309 115 G HA3 -0.428 4.532 3.960 1.668 0.000 0.309 115 G C 1.240 176.197 174.900 0.094 0.000 1.265 115 G CA 0.741 45.863 45.100 0.037 0.000 0.998 115 G HN 0.731 nan 8.290 nan 0.000 0.551 116 A N -0.873 121.971 122.820 0.040 0.000 2.209 116 A HA 0.228 5.548 4.320 1.668 0.000 0.212 116 A C 2.017 179.675 177.584 0.125 0.000 1.158 116 A CA 2.157 54.246 52.037 0.085 0.000 0.742 116 A CB -0.192 18.817 19.000 0.015 0.000 0.790 116 A HN 0.410 nan 8.150 nan 0.000 0.472 117 K N -0.935 119.554 120.400 0.148 0.000 2.387 117 K HA 0.175 5.495 4.320 1.668 0.000 0.198 117 K C -0.225 176.483 176.600 0.180 0.000 1.022 117 K CA -0.415 55.959 56.287 0.145 0.000 1.128 117 K CB -0.463 32.118 32.500 0.134 0.000 0.853 117 K HN 0.521 nan 8.250 nan 0.000 0.523 118 F N 3.591 123.571 119.950 0.050 0.000 2.578 118 F HA 0.059 5.586 4.527 1.667 0.000 0.381 118 F C -1.710 174.040 175.800 -0.082 0.000 1.069 118 F CA -1.745 56.186 58.000 -0.114 0.000 1.231 118 F CB 0.415 39.320 39.000 -0.157 0.000 1.086 118 F HN -0.036 nan 8.300 nan 0.000 0.564 119 P HA 0.069 nan 4.420 nan 0.000 0.269 119 P C -0.869 176.188 177.300 -0.405 0.000 1.215 119 P CA -0.157 62.657 63.100 -0.478 0.000 0.780 119 P CB 0.475 31.876 31.700 -0.498 0.000 0.898 120 R N 0.834 121.230 120.500 -0.174 0.000 2.537 120 R HA 0.304 5.644 4.340 1.668 0.000 0.280 120 R C 0.518 176.754 176.300 -0.106 0.000 1.058 120 R CA 0.325 56.374 56.100 -0.083 0.000 1.057 120 R CB 0.023 30.301 30.300 -0.036 0.000 0.973 120 R HN 0.585 nan 8.270 nan 0.000 0.438 121 T N -1.458 113.067 114.554 -0.047 0.000 2.930 121 T HA 0.518 5.869 4.350 1.668 0.000 0.290 121 T C 0.169 174.842 174.700 -0.044 0.000 1.052 121 T CA -0.885 61.196 62.100 -0.031 0.000 1.017 121 T CB 2.060 70.952 68.868 0.040 0.000 1.137 121 T HN 0.603 nan 8.240 nan 0.000 0.511 122 T N -1.042 113.478 114.554 -0.057 0.000 2.940 122 T HA 0.507 5.858 4.350 1.668 0.000 0.288 122 T C 1.441 176.038 174.700 -0.171 0.000 1.045 122 T CA -1.152 60.886 62.100 -0.103 0.000 1.018 122 T CB 0.728 69.540 68.868 -0.092 0.000 1.151 122 T HN 0.416 nan 8.240 nan 0.000 0.529 123 I N 0.590 120.997 120.570 -0.272 0.000 2.208 123 I HA -0.153 5.018 4.170 1.668 0.000 0.245 123 I C 2.722 178.616 176.117 -0.372 0.000 1.097 123 I CA 1.526 62.509 61.300 -0.528 0.000 1.363 123 I CB -1.221 36.431 38.000 -0.581 0.000 1.051 123 I HN 0.741 nan 8.210 nan 0.000 0.413 124 R N 0.600 120.956 120.500 -0.239 0.000 2.096 124 R HA -0.167 5.174 4.340 1.668 0.000 0.235 124 R C 1.904 178.132 176.300 -0.120 0.000 1.127 124 R CA 1.410 57.389 56.100 -0.202 0.000 0.968 124 R CB -0.306 29.890 30.300 -0.173 0.000 0.861 124 R HN 0.405 nan 8.270 nan 0.000 0.440 125 D N 0.722 121.093 120.400 -0.048 0.000 2.123 125 D HA -0.157 5.483 4.640 1.668 0.000 0.196 125 D C 1.452 177.733 176.300 -0.031 0.000 0.992 125 D CA 1.260 55.323 54.000 0.105 0.000 0.833 125 D CB -0.267 40.612 40.800 0.132 0.000 0.954 125 D HN 0.174 nan 8.370 nan 0.000 0.455 126 D N 0.170 120.485 120.400 -0.142 0.000 2.084 126 D HA -0.089 5.551 4.640 1.668 0.000 0.196 126 D C 2.406 178.423 176.300 -0.471 0.000 0.985 126 D CA 0.434 54.234 54.000 -0.332 0.000 0.826 126 D CB -0.355 40.389 40.800 -0.093 0.000 0.978 126 D HN 0.037 nan 8.370 nan 0.000 0.456 127 V N 1.490 121.229 119.914 -0.293 0.000 2.282 127 V HA -0.294 4.827 4.120 1.668 0.000 0.249 127 V C 2.558 178.475 176.094 -0.296 0.000 1.057 127 V CA 1.780 63.776 62.300 -0.506 0.000 1.032 127 V CB -0.421 30.980 31.823 -0.703 0.000 0.645 127 V HN 0.156 nan 8.190 nan 0.000 0.447 128 R N -0.737 119.704 120.500 -0.098 0.000 2.070 128 R HA -0.097 5.243 4.340 1.668 0.000 0.233 128 R C 2.358 178.719 176.300 0.103 0.000 1.137 128 R CA 1.989 58.167 56.100 0.131 0.000 0.945 128 R CB -0.444 30.038 30.300 0.304 0.000 0.845 128 R HN 0.481 nan 8.270 nan 0.000 0.430 129 I N 0.200 120.646 120.570 -0.205 0.000 2.315 129 I HA -0.271 4.900 4.170 1.668 0.000 0.248 129 I C 1.837 177.967 176.117 0.022 0.000 1.117 129 I CA 1.446 62.492 61.300 -0.423 0.000 1.404 129 I CB -0.040 37.352 38.000 -1.013 0.000 1.071 129 I HN 0.303 nan 8.210 nan 0.000 0.419 130 H N -0.354 118.725 119.070 0.014 0.000 2.353 130 H HA -0.234 5.322 4.556 1.667 0.000 0.300 130 H C 2.276 177.771 175.328 0.277 0.000 1.090 130 H CA 1.196 57.356 56.048 0.187 0.000 1.327 130 H CB 0.031 30.030 29.762 0.395 0.000 1.383 130 H HN 0.201 nan 8.280 nan 0.000 0.508 131 R N 1.538 122.281 120.500 0.405 0.000 2.091 131 R HA -0.148 5.193 4.340 1.668 0.000 0.238 131 R C 2.175 178.574 176.300 0.166 0.000 1.136 131 R CA 1.554 57.855 56.100 0.335 0.000 0.959 131 R CB -0.219 30.160 30.300 0.131 0.000 0.856 131 R HN 0.407 nan 8.270 nan 0.000 0.437 132 Q N -0.463 119.416 119.800 0.133 0.000 2.096 132 Q HA -0.151 5.190 4.340 1.668 0.000 0.204 132 Q C 2.110 178.154 176.000 0.072 0.000 0.982 132 Q CA 1.982 57.841 55.803 0.093 0.000 0.850 132 Q CB -0.113 28.690 28.738 0.108 0.000 0.901 132 Q HN 0.247 nan 8.270 nan 0.000 0.422 133 V N 1.330 121.285 119.914 0.069 0.000 2.295 133 V HA -0.269 4.852 4.120 1.668 0.000 0.246 133 V C 2.248 178.332 176.094 -0.018 0.000 1.049 133 V CA 1.565 63.864 62.300 -0.002 0.000 1.024 133 V CB -0.573 31.203 31.823 -0.078 0.000 0.648 133 V HN 0.360 nan 8.190 nan 0.000 0.447 134 L N -0.290 120.966 121.223 0.054 0.000 2.083 134 L HA -0.188 5.153 4.340 1.668 0.000 0.209 134 L C 2.374 179.288 176.870 0.074 0.000 1.083 134 L CA 1.518 56.405 54.840 0.080 0.000 0.752 134 L CB -0.829 41.350 42.059 0.199 0.000 0.899 134 L HN 0.342 nan 8.230 nan 0.000 0.433 135 D N 0.112 120.551 120.400 0.064 0.000 2.123 135 D HA -0.157 5.483 4.640 1.668 0.000 0.196 135 D C 2.351 178.664 176.300 0.021 0.000 0.992 135 D CA 1.088 55.106 54.000 0.030 0.000 0.833 135 D CB -0.092 40.710 40.800 0.005 0.000 0.954 135 D HN 0.209 nan 8.370 nan 0.000 0.455 136 R N -0.065 120.448 120.500 0.021 0.000 2.096 136 R HA 0.012 5.353 4.340 1.668 0.000 0.235 136 R C 2.287 178.592 176.300 0.007 0.000 1.127 136 R CA 0.520 56.630 56.100 0.018 0.000 0.968 136 R CB -0.202 30.114 30.300 0.026 0.000 0.861 136 R HN 0.247 nan 8.270 nan 0.000 0.440 137 L N -0.654 120.567 121.223 -0.004 0.000 2.478 137 L HA 0.071 5.412 4.340 1.668 0.000 0.223 137 L C 1.139 177.986 176.870 -0.038 0.000 1.140 137 L CA 0.674 55.503 54.840 -0.019 0.000 0.842 137 L CB -0.014 42.034 42.059 -0.018 0.000 0.953 137 L HN 0.484 nan 8.230 nan 0.000 0.452 138 G N 0.067 108.860 108.800 -0.012 0.000 2.132 138 G HA2 -0.226 4.735 3.960 1.668 0.000 0.228 138 G HA3 -0.226 4.735 3.960 1.668 0.000 0.228 138 G C 0.135 175.031 174.900 -0.006 0.000 1.000 138 G CA -0.092 45.000 45.100 -0.014 0.000 0.693 138 G HN 0.070 nan 8.290 nan 0.000 0.515 139 V N 0.347 120.276 119.914 0.026 0.000 2.521 139 V HA 0.268 5.388 4.120 1.668 0.000 0.286 139 V C 1.685 177.853 176.094 0.122 0.000 1.034 139 V CA 0.725 63.060 62.300 0.058 0.000 1.045 139 V CB 1.204 33.090 31.823 0.106 0.000 0.974 139 V HN 0.472 nan 8.190 nan 0.000 0.480 140 R N 2.288 122.844 120.500 0.094 0.000 2.195 140 R HA 0.241 5.581 4.340 1.668 0.000 0.197 140 R C 0.630 177.037 176.300 0.178 0.000 0.990 140 R CA 0.270 56.450 56.100 0.134 0.000 1.048 140 R CB 0.549 30.890 30.300 0.068 0.000 0.997 140 R HN 0.752 nan 8.270 nan 0.000 0.502 141 Q N 0.061 119.881 119.800 0.034 0.000 2.435 141 Q HA 0.406 5.747 4.340 1.668 0.000 0.282 141 Q C -1.737 174.116 176.000 -0.244 0.000 1.020 141 Q CA -0.633 55.098 55.803 -0.119 0.000 0.820 141 Q CB 2.332 31.053 28.738 -0.028 0.000 1.436 141 Q HN 0.020 nan 8.270 nan 0.000 0.395 142 I N 2.317 122.643 120.570 -0.407 0.000 2.355 142 I HA 0.323 5.494 4.170 1.668 0.000 0.288 142 I C 0.776 176.779 176.117 -0.190 0.000 0.999 142 I CA -0.155 60.947 61.300 -0.330 0.000 1.163 142 I CB 1.750 39.451 38.000 -0.498 0.000 1.316 142 I HN 0.891 nan 8.210 nan 0.000 0.454 143 A N 5.329 128.077 122.820 -0.119 0.000 1.933 143 A HA 0.368 5.689 4.320 1.668 0.000 0.218 143 A C 1.039 178.551 177.584 -0.119 0.000 1.175 143 A CA 1.530 53.519 52.037 -0.080 0.000 0.628 143 A CB -0.047 18.953 19.000 -0.000 0.000 0.814 143 A HN 0.804 nan 8.150 nan 0.000 0.444 144 A N -2.001 120.720 122.820 -0.164 0.000 2.577 144 A HA 0.546 5.866 4.320 1.668 0.000 0.297 144 A C -1.174 176.315 177.584 -0.159 0.000 1.060 144 A CA -0.384 51.584 52.037 -0.116 0.000 0.697 144 A CB 0.880 19.817 19.000 -0.106 0.000 1.281 144 A HN 0.498 nan 8.150 nan 0.000 0.402 145 V N 1.700 121.556 119.914 -0.095 0.000 2.398 145 V HA 0.623 5.743 4.120 1.668 0.000 0.286 145 V C -0.358 175.738 176.094 0.003 0.000 1.026 145 V CA -0.505 61.723 62.300 -0.120 0.000 0.868 145 V CB 1.384 33.136 31.823 -0.119 0.000 0.982 145 V HN 0.731 nan 8.190 nan 0.000 0.443 146 V N 3.493 123.419 119.914 0.020 0.000 2.588 146 V HA 0.981 6.101 4.120 1.668 0.000 0.304 146 V C 0.351 176.563 176.094 0.197 0.000 1.042 146 V CA -0.138 62.244 62.300 0.137 0.000 0.877 146 V CB 1.718 33.678 31.823 0.229 0.000 0.996 146 V HN 1.078 nan 8.190 nan 0.000 0.425 147 G N 2.464 111.389 108.800 0.208 0.000 2.703 147 G HA2 0.809 5.770 3.960 1.668 0.000 0.294 147 G HA3 0.809 5.770 3.960 1.668 0.000 0.294 147 G C -1.095 173.830 174.900 0.041 0.000 1.451 147 G CA 0.138 45.348 45.100 0.183 0.000 0.869 147 G HN 1.067 nan 8.290 nan 0.000 0.516 151 G N 0.184 109.020 108.800 0.060 0.000 2.498 151 G HA2 -0.018 4.943 3.960 1.668 0.000 0.219 151 G HA3 -0.018 4.943 3.960 1.668 0.000 0.219 151 G C 1.172 176.158 174.900 0.142 0.000 1.119 151 G CA 1.088 46.277 45.100 0.147 0.000 0.766 151 G HN 0.623 nan 8.290 nan 0.000 0.552 152 G N 0.347 109.166 108.800 0.031 0.000 2.511 152 G HA2 0.002 4.962 3.960 1.668 0.000 0.217 152 G HA3 0.002 4.962 3.960 1.668 0.000 0.217 152 G C 1.777 176.697 174.900 0.033 0.000 1.133 152 G CA 0.515 45.635 45.100 0.033 0.000 0.792 152 G HN 0.439 nan 8.290 nan 0.000 0.539 153 M N -0.225 119.331 119.600 -0.075 0.000 2.123 153 M HA 0.055 5.536 4.480 1.668 0.000 0.263 153 M C 2.322 178.526 176.300 -0.160 0.000 1.069 153 M CA 1.078 56.192 55.300 -0.310 0.000 1.133 153 M CB -0.354 31.764 32.600 -0.803 0.000 1.356 153 M HN 0.194 nan 8.290 nan 0.000 0.415 154 H N -0.044 118.981 119.070 -0.075 0.000 2.352 154 H HA -0.098 5.458 4.556 1.666 0.000 0.299 154 H C 2.214 177.746 175.328 0.340 0.000 1.097 154 H CA 2.047 58.155 56.048 0.100 0.000 1.311 154 H CB -0.751 29.137 29.762 0.209 0.000 1.377 154 H HN 0.289 nan 8.280 nan 0.000 0.504 155 T N 0.780 115.589 114.554 0.426 0.000 2.635 155 T HA -0.166 5.185 4.350 1.668 0.000 0.267 155 T C 2.188 177.085 174.700 0.328 0.000 1.040 155 T CA 1.405 63.733 62.100 0.380 0.000 1.156 155 T CB -0.449 68.554 68.868 0.225 0.000 0.863 155 T HN 0.187 nan 8.240 nan 0.000 0.430 156 L N 0.726 122.096 121.223 0.245 0.000 2.079 156 L HA -0.119 5.221 4.340 1.668 0.000 0.210 156 L C 2.916 179.993 176.870 0.344 0.000 1.081 156 L CA 1.200 56.190 54.840 0.250 0.000 0.752 156 L CB -0.479 41.732 42.059 0.254 0.000 0.896 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 E N -0.750 119.619 120.200 0.282 0.000 2.106 157 E HA -0.210 5.141 4.350 1.668 0.000 0.192 157 E C 2.025 178.713 176.600 0.148 0.000 0.984 157 E CA 1.190 57.707 56.400 0.194 0.000 0.806 157 E CB -0.243 29.418 29.700 -0.065 0.000 0.750 157 E HN 0.542 nan 8.360 nan 0.000 0.458 158 W N 1.452 122.853 121.300 0.168 0.000 2.325 158 W HA -0.187 5.471 4.660 1.664 0.000 0.299 158 W C 2.516 179.160 176.519 0.209 0.000 1.215 158 W CA 1.388 58.873 57.345 0.233 0.000 1.244 158 W CB -0.341 29.286 29.460 0.279 0.000 1.140 158 W HN 0.082 nan 8.180 nan 0.000 0.523 159 A N -0.690 122.327 122.820 0.328 0.000 2.024 159 A HA -0.204 5.116 4.320 1.668 0.000 0.220 159 A C 1.517 179.050 177.584 -0.085 0.000 1.164 159 A CA 1.247 53.328 52.037 0.074 0.000 0.643 159 A CB -1.221 17.704 19.000 -0.126 0.000 0.806 159 A HN 0.336 nan 8.150 nan 0.000 0.451 160 F N -1.738 118.242 119.950 0.050 0.000 2.802 160 F HA 0.103 5.628 4.527 1.665 0.000 0.300 160 F C 1.478 177.273 175.800 -0.009 0.000 1.168 160 F CA 0.274 58.259 58.000 -0.025 0.000 1.433 160 F CB -0.421 38.504 39.000 -0.125 0.000 1.115 160 F HN 0.249 nan 8.300 nan 0.000 0.582 161 F N 0.298 120.415 119.950 0.279 0.000 2.407 161 F HA 0.190 5.718 4.527 1.668 0.000 0.299 161 F C 1.574 177.505 175.800 0.218 0.000 1.097 161 F CA 0.578 58.736 58.000 0.263 0.000 1.422 161 F CB -0.315 38.941 39.000 0.427 0.000 1.067 161 F HN 0.015 nan 8.300 nan 0.000 0.539 162 G N 0.069 109.067 108.800 0.331 0.000 2.619 162 G HA2 -0.140 4.820 3.960 1.668 0.000 0.686 162 G HA3 -0.140 4.820 3.960 1.668 0.000 0.686 162 G C -2.373 172.646 174.900 0.198 0.000 1.256 162 G CA -0.564 44.658 45.100 0.202 0.000 0.826 162 G HN -0.110 nan 8.290 nan 0.000 0.619 163 P HA 0.018 nan 4.420 nan 0.000 0.233 163 P C 1.035 178.396 177.300 0.102 0.000 1.167 163 P CA 1.293 64.449 63.100 0.093 0.000 0.770 163 P CB 0.316 32.052 31.700 0.060 0.000 0.837 164 E N -1.571 118.711 120.200 0.137 0.000 2.170 164 E HA -0.137 5.213 4.350 1.668 0.000 0.191 164 E C 1.564 178.278 176.600 0.190 0.000 0.981 164 E CA 0.448 56.929 56.400 0.135 0.000 0.830 164 E CB -0.115 29.662 29.700 0.129 0.000 0.775 164 E HN 0.134 nan 8.360 nan 0.000 0.470 165 Y N -0.162 120.193 120.300 0.092 0.000 2.343 165 Y HA 0.161 5.711 4.550 1.668 0.000 0.294 165 Y C 0.214 176.178 175.900 0.107 0.000 1.122 165 Y CA 0.487 58.640 58.100 0.087 0.000 1.173 165 Y CB 0.770 39.279 38.460 0.081 0.000 1.077 165 Y HN -0.284 nan 8.280 nan 0.000 0.542 166 V N 3.141 123.106 119.914 0.086 0.000 2.350 166 V HA 0.292 5.412 4.120 1.668 0.000 0.285 166 V C 0.493 176.604 176.094 0.028 0.000 1.014 166 V CA -0.573 61.727 62.300 0.000 0.000 0.831 166 V CB 1.517 33.450 31.823 0.184 0.000 1.000 166 V HN 0.240 nan 8.190 nan 0.000 0.433 167 R N 2.609 123.096 120.500 -0.022 0.000 2.093 167 R HA 0.190 5.531 4.340 1.668 0.000 0.224 167 R C 0.093 176.404 176.300 0.018 0.000 1.101 167 R CA 0.723 56.821 56.100 -0.003 0.000 0.979 167 R CB 0.303 30.586 30.300 -0.027 0.000 0.877 167 R HN 0.519 nan 8.270 nan 0.000 0.441 168 K N 0.417 120.837 120.400 0.033 0.000 2.551 168 K HA 0.429 5.750 4.320 1.668 0.000 0.269 168 K C -1.084 175.604 176.600 0.147 0.000 0.949 168 K CA -0.641 55.719 56.287 0.121 0.000 0.849 168 K CB 2.776 35.346 32.500 0.117 0.000 1.411 168 K HN -0.047 nan 8.250 nan 0.000 0.432 169 I N -2.063 118.624 120.570 0.195 0.000 2.689 169 I HA 0.628 5.798 4.170 1.668 0.000 0.299 169 I C -0.832 175.335 176.117 0.083 0.000 1.059 169 I CA -1.149 60.229 61.300 0.131 0.000 1.055 169 I CB 2.132 40.194 38.000 0.103 0.000 1.243 169 I HN 0.179 nan 8.210 nan 0.000 0.425 170 V N 5.063 125.012 119.914 0.058 0.000 2.320 170 V HA 0.398 5.518 4.120 1.668 0.000 0.268 170 V C -2.409 173.712 176.094 0.044 0.000 1.021 170 V CA -1.202 61.088 62.300 -0.017 0.000 0.813 170 V CB 0.879 32.700 31.823 -0.003 0.000 1.054 170 V HN 0.652 nan 8.190 nan 0.000 0.444 171 P HA 0.517 nan 4.420 nan 0.000 0.286 171 P C -0.701 176.659 177.300 0.101 0.000 1.269 171 P CA -0.176 62.973 63.100 0.081 0.000 0.787 171 P CB 1.649 33.401 31.700 0.087 0.000 0.920 172 I N 1.842 122.466 120.570 0.089 0.000 2.447 172 I HA 0.465 5.636 4.170 1.668 0.000 0.287 172 I C 0.081 176.248 176.117 0.083 0.000 1.023 172 I CA -1.029 60.331 61.300 0.101 0.000 1.083 172 I CB 1.764 39.783 38.000 0.032 0.000 1.245 172 I HN 0.462 nan 8.210 nan 0.000 0.434 173 A N 3.478 126.490 122.820 0.319 0.000 2.303 173 A HA -0.122 5.198 4.320 1.668 0.000 0.286 173 A C 0.119 177.855 177.584 0.252 0.000 1.429 173 A CA 1.386 53.695 52.037 0.453 0.000 0.738 173 A CB -1.524 17.662 19.000 0.309 0.000 1.149 173 A HN 0.863 nan 8.150 nan 0.000 0.364 174 T N -0.866 113.807 114.554 0.197 0.000 2.671 174 T HA 0.848 6.199 4.350 1.668 0.000 0.300 174 T C -0.191 174.340 174.700 -0.282 0.000 1.238 174 T CA 0.651 62.523 62.100 -0.381 0.000 1.020 174 T CB 1.326 70.096 68.868 -0.164 0.000 1.503 174 T HN 2.102 nan 8.240 nan 0.000 0.497 175 S N -0.795 114.822 115.700 -0.138 0.000 2.661 175 S HA 0.482 5.953 4.470 1.668 0.000 0.285 175 S C 0.699 175.423 174.600 0.206 0.000 1.138 175 S CA -0.598 57.654 58.200 0.088 0.000 0.855 175 S CB 0.985 64.365 63.200 0.300 0.000 1.136 175 S HN 0.828 nan 8.310 nan 0.000 0.484 176 C N 0.184 119.554 119.300 0.117 0.000 2.563 176 C HA 0.494 5.955 4.460 1.668 0.000 0.268 176 C C 1.139 175.967 174.990 -0.271 0.000 1.365 176 C CA -0.033 59.003 59.018 0.031 0.000 1.754 176 C CB -1.246 26.488 27.740 -0.009 0.000 1.932 176 C HN 0.841 nan 8.230 nan 0.000 0.536 177 R N 0.198 120.637 120.500 -0.102 0.000 2.663 177 R HA 0.342 5.683 4.340 1.668 0.000 0.267 177 R C -1.277 175.088 176.300 0.109 0.000 1.038 177 R CA -0.443 55.572 56.100 -0.141 0.000 0.886 177 R CB 0.744 30.988 30.300 -0.092 0.000 1.249 177 R HN 0.076 nan 8.270 nan 0.000 0.463 178 Q N 1.620 121.495 119.800 0.125 0.000 2.330 178 Q HA 0.162 5.503 4.340 1.668 0.000 0.279 178 Q C -0.993 175.084 176.000 0.130 0.000 1.024 178 Q CA 0.441 56.346 55.803 0.169 0.000 0.900 178 Q CB 0.882 29.710 28.738 0.151 0.000 1.221 178 Q HN 0.566 nan 8.270 nan 0.000 0.396 179 S N 1.824 117.616 115.700 0.154 0.000 2.638 179 S HA 0.643 6.113 4.470 1.668 0.000 0.298 179 S C 1.038 175.726 174.600 0.147 0.000 1.111 179 S CA -0.501 57.786 58.200 0.144 0.000 1.027 179 S CB 1.521 64.825 63.200 0.173 0.000 1.064 179 S HN 0.781 nan 8.310 nan 0.000 0.525 180 G N 0.504 109.387 108.800 0.137 0.000 2.442 180 G HA2 -0.179 4.781 3.960 1.668 0.000 0.219 180 G HA3 -0.179 4.781 3.960 1.668 0.000 0.219 180 G C 1.114 176.120 174.900 0.176 0.000 1.141 180 G CA 0.467 45.642 45.100 0.126 0.000 0.763 180 G HN 0.842 nan 8.290 nan 0.000 0.554 181 W N 0.587 121.895 121.300 0.013 0.000 2.329 181 W HA -0.223 5.439 4.660 1.671 0.000 0.324 181 W C 2.413 178.995 176.519 0.104 0.000 1.222 181 W CA 1.577 58.945 57.345 0.039 0.000 1.270 181 W CB -0.537 28.959 29.460 0.059 0.000 1.167 181 W HN 0.274 nan 8.180 nan 0.000 0.467 182 C N 0.774 120.151 119.300 0.129 0.000 2.429 182 C HA -0.098 5.362 4.460 1.668 0.000 0.277 182 C C 3.125 178.205 174.990 0.150 0.000 1.262 182 C CA 1.475 60.511 59.018 0.031 0.000 1.733 182 C CB -1.668 26.107 27.740 0.058 0.000 2.010 182 C HN 0.515 nan 8.230 nan 0.000 0.483 183 A N 0.896 123.797 122.820 0.134 0.000 1.917 183 A HA -0.069 5.252 4.320 1.668 0.000 0.219 183 A C 2.373 179.979 177.584 0.036 0.000 1.182 183 A CA 2.400 54.514 52.037 0.128 0.000 0.633 183 A CB -0.938 18.118 19.000 0.094 0.000 0.819 183 A HN 0.607 nan 8.150 nan 0.000 0.448 184 A N -1.714 121.046 122.820 -0.100 0.000 1.898 184 A HA -0.114 5.207 4.320 1.668 0.000 0.216 184 A C 2.004 179.338 177.584 -0.415 0.000 1.181 184 A CA 1.277 53.148 52.037 -0.277 0.000 0.620 184 A CB -0.850 17.911 19.000 -0.399 0.000 0.819 184 A HN 0.750 nan 8.150 nan 0.000 0.442 185 W N -1.192 119.834 121.300 -0.457 0.000 2.381 185 W HA -0.082 5.579 4.660 1.668 0.000 0.301 185 W C 2.009 178.189 176.519 -0.565 0.000 1.205 185 W CA 0.857 57.820 57.345 -0.636 0.000 1.285 185 W CB -0.460 28.417 29.460 -0.971 0.000 1.133 185 W HN 0.362 nan 8.180 nan 0.000 0.521 186 F N -0.023 119.943 119.950 0.028 0.000 2.206 186 F HA -0.151 5.373 4.527 1.662 0.000 0.298 186 F C 2.351 178.160 175.800 0.014 0.000 1.090 186 F CA 1.523 59.544 58.000 0.035 0.000 1.323 186 F CB -0.857 38.168 39.000 0.042 0.000 1.028 186 F HN -0.189 nan 8.300 nan 0.000 0.492 187 E N 0.543 120.819 120.200 0.126 0.000 2.051 187 E HA -0.168 5.183 4.350 1.668 0.000 0.192 187 E C 2.047 178.618 176.600 -0.048 0.000 0.991 187 E CA 2.215 58.639 56.400 0.041 0.000 0.799 187 E CB -0.681 29.037 29.700 0.031 0.000 0.748 187 E HN 0.203 nan 8.360 nan 0.000 0.449 188 T N 0.841 115.332 114.554 -0.105 0.000 2.620 188 T HA -0.278 5.072 4.350 1.668 0.000 0.267 188 T C 1.840 176.481 174.700 -0.097 0.000 1.044 188 T CA 1.976 63.997 62.100 -0.132 0.000 1.161 188 T CB -0.378 68.364 68.868 -0.210 0.000 0.862 188 T HN 0.324 nan 8.240 nan 0.000 0.438 189 Q N 0.193 119.966 119.800 -0.045 0.000 2.061 189 Q HA -0.067 5.274 4.340 1.668 0.000 0.204 189 Q C 2.680 178.639 176.000 -0.069 0.000 0.984 189 Q CA 1.314 57.110 55.803 -0.011 0.000 0.846 189 Q CB -0.157 28.662 28.738 0.135 0.000 0.902 189 Q HN 0.460 nan 8.270 nan 0.000 0.421 190 R N 0.328 120.765 120.500 -0.105 0.000 2.115 190 R HA -0.130 5.210 4.340 1.668 0.000 0.230 190 R C 2.219 178.024 176.300 -0.825 0.000 1.111 190 R CA 1.114 56.962 56.100 -0.421 0.000 0.976 190 R CB -0.097 29.941 30.300 -0.436 0.000 0.870 190 R HN 0.384 nan 8.270 nan 0.000 0.445 191 Q N -0.166 119.350 119.800 -0.473 0.000 2.170 191 Q HA -0.158 5.182 4.340 1.668 0.000 0.203 191 Q C 2.279 178.162 176.000 -0.194 0.000 0.976 191 Q CA 1.300 56.931 55.803 -0.286 0.000 0.858 191 Q CB -0.126 28.566 28.738 -0.076 0.000 0.907 191 Q HN 0.401 nan 8.270 nan 0.000 0.433 192 C N 0.165 119.355 119.300 -0.184 0.000 2.403 192 C HA -0.159 5.301 4.460 1.668 0.000 0.277 192 C C 2.418 177.314 174.990 -0.158 0.000 1.248 192 C CA 0.610 59.546 59.018 -0.136 0.000 1.762 192 C CB -0.853 26.811 27.740 -0.127 0.000 2.014 192 C HN 0.464 nan 8.230 nan 0.000 0.486 193 I N -0.960 119.453 120.570 -0.262 0.000 2.339 193 I HA -0.118 5.052 4.170 1.668 0.000 0.245 193 I C 2.326 178.228 176.117 -0.357 0.000 1.096 193 I CA 1.214 62.337 61.300 -0.296 0.000 1.408 193 I CB -0.561 37.243 38.000 -0.327 0.000 1.092 193 I HN 0.197 nan 8.210 nan 0.000 0.423 194 Y N 1.038 121.066 120.300 -0.454 0.000 2.241 194 Y HA -0.269 5.283 4.550 1.669 0.000 0.286 194 Y C 1.982 177.828 175.900 -0.090 0.000 1.166 194 Y CA 0.838 58.706 58.100 -0.385 0.000 1.203 194 Y CB -1.087 37.286 38.460 -0.145 0.000 0.977 194 Y HN 0.274 nan 8.280 nan 0.000 0.529 195 D N -0.881 119.565 120.400 0.076 0.000 2.339 195 D HA -0.027 5.613 4.640 1.668 0.000 0.217 195 D C 0.109 176.448 176.300 0.063 0.000 1.050 195 D CA 0.254 54.300 54.000 0.078 0.000 0.856 195 D CB -0.118 40.707 40.800 0.042 0.000 0.922 195 D HN 0.216 nan 8.370 nan 0.000 0.518 196 D N 1.615 122.046 120.400 0.053 0.000 2.371 196 D HA 0.010 5.651 4.640 1.668 0.000 0.256 196 D C -1.354 175.019 176.300 0.121 0.000 1.193 196 D CA -1.611 52.425 54.000 0.060 0.000 0.881 196 D CB 1.889 42.708 40.800 0.030 0.000 1.143 196 D HN -0.027 nan 8.370 nan 0.000 0.473 197 P HA -0.116 nan 4.420 nan 0.000 0.225 197 P C 0.729 178.097 177.300 0.114 0.000 1.148 197 P CA 0.812 63.973 63.100 0.101 0.000 0.779 197 P CB 0.371 32.110 31.700 0.065 0.000 0.780 198 K N -1.539 118.925 120.400 0.107 0.000 2.459 198 K HA -0.073 5.248 4.320 1.668 0.000 0.193 198 K C 1.951 178.645 176.600 0.157 0.000 1.030 198 K CA 0.236 56.582 56.287 0.099 0.000 1.026 198 K CB -0.322 32.207 32.500 0.048 0.000 0.809 198 K HN 0.192 nan 8.250 nan 0.000 0.504 199 Y N 1.099 121.441 120.300 0.070 0.000 2.263 199 Y HA -0.088 5.463 4.550 1.669 0.000 0.292 199 Y C 0.593 176.643 175.900 0.250 0.000 1.130 199 Y CA 0.900 59.088 58.100 0.146 0.000 1.179 199 Y CB 0.190 38.736 38.460 0.145 0.000 0.998 199 Y HN -0.066 nan 8.280 nan 0.000 0.532 200 L N 2.008 123.284 121.223 0.087 0.000 3.717 200 L HA -0.374 4.967 4.340 1.668 0.000 0.414 200 L C -0.566 176.190 176.870 -0.191 0.000 1.228 200 L CA 0.841 55.672 54.840 -0.015 0.000 0.918 200 L CB -1.850 40.222 42.059 0.022 0.000 1.865 200 L HN 0.441 nan 8.230 nan 0.000 0.922 201 D N -1.124 119.062 120.400 -0.357 0.000 2.945 201 D HA -0.201 5.440 4.640 1.668 0.000 0.225 201 D C 1.264 177.181 176.300 -0.639 0.000 1.158 201 D CA 2.185 55.926 54.000 -0.430 0.000 0.805 201 D CB -1.347 39.379 40.800 -0.124 0.000 1.098 201 D HN 0.958 nan 8.370 nan 0.000 0.426 202 G N -0.734 107.423 108.800 -1.072 0.000 2.176 202 G HA2 -0.309 4.651 3.960 1.668 0.000 0.232 202 G HA3 -0.309 4.651 3.960 1.668 0.000 0.232 202 G C 0.524 175.196 174.900 -0.381 0.000 0.986 202 G CA 0.302 45.101 45.100 -0.501 0.000 0.643 202 G HN 0.369 nan 8.290 nan 0.000 0.522 203 E N 0.122 120.146 120.200 -0.293 0.000 2.444 203 E HA 0.182 5.532 4.350 1.668 0.000 0.191 203 E C 0.939 177.427 176.600 -0.187 0.000 1.041 203 E CA -0.260 56.002 56.400 -0.229 0.000 0.883 203 E CB -0.293 29.330 29.700 -0.128 0.000 1.024 203 E HN 0.816 nan 8.360 nan 0.000 0.470 204 Y N 0.752 121.008 120.300 -0.073 0.000 2.652 204 Y HA 0.127 5.677 4.550 1.667 0.000 0.344 204 Y C 0.445 176.347 175.900 0.004 0.000 1.254 204 Y CA -1.311 56.780 58.100 -0.015 0.000 1.480 204 Y CB 0.109 38.584 38.460 0.025 0.000 1.345 204 Y HN -0.237 nan 8.280 nan 0.000 0.617 205 D N 1.667 122.175 120.400 0.179 0.000 2.389 205 D HA 0.016 5.657 4.640 1.668 0.000 0.247 205 D C 0.816 177.258 176.300 0.236 0.000 1.128 205 D CA -0.140 53.928 54.000 0.113 0.000 0.884 205 D CB 1.479 42.327 40.800 0.080 0.000 1.194 205 D HN 0.628 nan 8.370 nan 0.000 0.441 206 V N 3.354 123.355 119.914 0.146 0.000 2.546 206 V HA -0.177 4.944 4.120 1.668 0.000 0.254 206 V C 0.682 176.881 176.094 0.175 0.000 1.076 206 V CA 2.001 64.427 62.300 0.211 0.000 1.087 206 V CB -0.265 31.621 31.823 0.105 0.000 0.674 206 V HN 0.652 nan 8.190 nan 0.000 0.470 207 D N -0.722 119.738 120.400 0.101 0.000 2.402 207 D HA 0.132 5.773 4.640 1.668 0.000 0.216 207 D C 0.035 176.372 176.300 0.062 0.000 1.128 207 D CA 0.213 54.243 54.000 0.051 0.000 0.833 207 D CB 0.510 41.314 40.800 0.007 0.000 0.971 207 D HN 0.481 nan 8.370 nan 0.000 0.503 208 D N 1.196 121.659 120.400 0.105 0.000 2.749 208 D HA 0.040 5.681 4.640 1.668 0.000 0.338 208 D C 0.013 176.356 176.300 0.073 0.000 1.236 208 D CA -0.322 53.728 54.000 0.082 0.000 0.845 208 D CB 0.297 41.145 40.800 0.079 0.000 1.080 208 D HN -0.218 nan 8.370 nan 0.000 0.497 209 Q N 1.020 120.827 119.800 0.012 0.000 2.432 209 Q HA 0.161 5.501 4.340 1.668 0.000 0.264 209 Q C -1.938 173.951 176.000 -0.186 0.000 1.035 209 Q CA -1.169 54.523 55.803 -0.186 0.000 0.908 209 Q CB 0.382 29.058 28.738 -0.103 0.000 1.280 209 Q HN 0.335 nan 8.270 nan 0.000 0.455 210 P HA 0.012 nan 4.420 nan 0.000 0.249 210 P C 0.608 177.849 177.300 -0.098 0.000 1.737 210 P CA 0.200 63.224 63.100 -0.127 0.000 1.128 210 P CB -0.166 31.484 31.700 -0.083 0.000 1.942 211 V N 2.965 122.839 119.914 -0.067 0.000 2.490 211 V HA -0.216 4.905 4.120 1.668 0.000 0.250 211 V C 2.614 178.685 176.094 -0.038 0.000 1.061 211 V CA 1.702 63.974 62.300 -0.046 0.000 1.064 211 V CB -0.879 30.929 31.823 -0.024 0.000 0.670 211 V HN 0.397 nan 8.190 nan 0.000 0.461 212 R N 0.136 120.615 120.500 -0.034 0.000 2.075 212 R HA 0.010 5.351 4.340 1.668 0.000 0.226 212 R C 2.546 178.816 176.300 -0.049 0.000 1.114 212 R CA 1.172 57.253 56.100 -0.032 0.000 0.972 212 R CB -0.786 29.502 30.300 -0.020 0.000 0.869 212 R HN 0.559 nan 8.270 nan 0.000 0.437 213 G N 1.797 110.562 108.800 -0.058 0.000 2.491 213 G HA2 -0.264 4.697 3.960 1.668 0.000 0.218 213 G HA3 -0.264 4.697 3.960 1.668 0.000 0.218 213 G C 1.479 176.310 174.900 -0.116 0.000 1.180 213 G CA 0.500 45.547 45.100 -0.087 0.000 0.774 213 G HN 0.116 nan 8.290 nan 0.000 0.562 214 L N -0.049 121.111 121.223 -0.105 0.000 2.012 214 L HA -0.112 5.229 4.340 1.668 0.000 0.210 214 L C 3.016 179.848 176.870 -0.064 0.000 1.073 214 L CA 1.539 56.315 54.840 -0.107 0.000 0.748 214 L CB -0.383 41.639 42.059 -0.062 0.000 0.891 214 L HN 0.357 nan 8.230 nan 0.000 0.431 215 E N -0.845 119.334 120.200 -0.034 0.000 2.058 215 E HA -0.220 5.131 4.350 1.668 0.000 0.194 215 E C 1.995 178.540 176.600 -0.091 0.000 0.997 215 E CA 1.980 58.360 56.400 -0.033 0.000 0.801 215 E CB -0.066 29.615 29.700 -0.032 0.000 0.746 215 E HN 0.510 nan 8.360 nan 0.000 0.450 216 T N 0.916 115.413 114.554 -0.095 0.000 2.708 216 T HA -0.162 5.188 4.350 1.668 0.000 0.266 216 T C 2.021 176.636 174.700 -0.141 0.000 1.037 216 T CA 1.197 63.234 62.100 -0.104 0.000 1.146 216 T CB -0.337 68.481 68.868 -0.084 0.000 0.865 216 T HN 0.260 nan 8.240 nan 0.000 0.435 217 A N 1.886 124.602 122.820 -0.173 0.000 1.903 217 A HA -0.230 5.091 4.320 1.668 0.000 0.219 217 A C 2.291 179.711 177.584 -0.274 0.000 1.191 217 A CA 2.306 54.211 52.037 -0.220 0.000 0.638 217 A CB -0.573 18.227 19.000 -0.333 0.000 0.823 217 A HN 0.339 nan 8.150 nan 0.000 0.451 218 R N -0.151 120.150 120.500 -0.332 0.000 2.093 218 R HA 0.021 5.362 4.340 1.668 0.000 0.224 218 R C 2.013 178.115 176.300 -0.329 0.000 1.101 218 R CA 1.814 57.658 56.100 -0.426 0.000 0.979 218 R CB -0.448 29.527 30.300 -0.541 0.000 0.877 218 R HN 0.567 nan 8.270 nan 0.000 0.441 219 K N 0.048 120.306 120.400 -0.237 0.000 2.020 219 K HA -0.156 5.164 4.320 1.668 0.000 0.212 219 K C 2.028 178.489 176.600 -0.232 0.000 1.050 219 K CA 2.168 58.333 56.287 -0.203 0.000 0.929 219 K CB -0.345 32.069 32.500 -0.142 0.000 0.714 219 K HN 0.178 nan 8.250 nan 0.000 0.443 220 I N 0.803 121.240 120.570 -0.222 0.000 2.099 220 I HA -0.340 4.830 4.170 1.668 0.000 0.239 220 I C 2.540 178.393 176.117 -0.440 0.000 1.066 220 I CA 1.414 62.563 61.300 -0.250 0.000 1.324 220 I CB -0.514 37.399 38.000 -0.145 0.000 1.037 220 I HN 0.214 nan 8.210 nan 0.000 0.401 221 A N 0.962 123.502 122.820 -0.466 0.000 1.892 221 A HA -0.256 5.065 4.320 1.668 0.000 0.218 221 A C 2.077 179.017 177.584 -1.073 0.000 1.188 221 A CA 2.245 53.844 52.037 -0.730 0.000 0.631 221 A CB -0.813 17.925 19.000 -0.437 0.000 0.822 221 A HN 0.451 nan 8.150 nan 0.000 0.447 222 N N -0.180 118.129 118.700 -0.652 0.000 2.223 222 N HA -0.067 5.673 4.740 1.668 0.000 0.185 222 N C 1.609 176.935 175.510 -0.308 0.000 1.016 222 N CA 1.089 53.876 53.050 -0.437 0.000 0.863 222 N CB -0.400 37.957 38.487 -0.218 0.000 0.983 222 N HN 0.527 nan 8.380 nan 0.000 0.429 223 L N 0.638 121.670 121.223 -0.319 0.000 2.131 223 L HA -0.086 5.255 4.340 1.668 0.000 0.206 223 L C 2.299 178.983 176.870 -0.310 0.000 1.087 223 L CA 1.251 55.961 54.840 -0.217 0.000 0.767 223 L CB -0.639 41.303 42.059 -0.195 0.000 0.917 223 L HN 0.292 nan 8.230 nan 0.000 0.441 224 T N -3.524 110.687 114.554 -0.571 0.000 2.929 224 T HA -0.205 5.146 4.350 1.668 0.000 0.271 224 T C 1.519 176.081 174.700 -0.230 0.000 1.085 224 T CA 0.890 62.614 62.100 -0.626 0.000 1.125 224 T CB -0.440 67.793 68.868 -1.058 0.000 0.874 224 T HN 0.202 nan 8.240 nan 0.000 0.494 225 Y N 1.248 121.483 120.300 -0.108 0.000 2.583 225 Y HA 0.406 5.954 4.550 1.663 0.000 0.293 225 Y C 1.359 177.311 175.900 0.087 0.000 1.157 225 Y CA -0.742 57.399 58.100 0.068 0.000 1.315 225 Y CB -0.277 38.234 38.460 0.085 0.000 1.021 225 Y HN 0.127 nan 8.280 nan 0.000 0.536 226 K N 0.487 120.976 120.400 0.150 0.000 2.177 226 K HA 0.494 5.815 4.320 1.668 0.000 0.238 226 K C 0.455 177.119 176.600 0.106 0.000 1.015 226 K CA -0.319 56.045 56.287 0.128 0.000 0.922 226 K CB 1.402 33.962 32.500 0.101 0.000 1.127 226 K HN 0.102 nan 8.250 nan 0.000 0.469 227 S N -1.228 114.529 115.700 0.096 0.000 2.677 227 S HA 0.342 5.813 4.470 1.668 0.000 0.304 227 S C 0.960 175.596 174.600 0.059 0.000 1.108 227 S CA -0.741 57.506 58.200 0.078 0.000 0.944 227 S CB 2.283 65.531 63.200 0.080 0.000 1.127 227 S HN 0.601 nan 8.310 nan 0.000 0.511 228 K N 0.774 121.204 120.400 0.050 0.000 2.002 228 K HA 0.013 5.333 4.320 1.668 0.000 0.209 228 K C -1.043 175.581 176.600 0.041 0.000 1.048 228 K CA 1.570 57.883 56.287 0.044 0.000 0.930 228 K CB -1.377 31.145 32.500 0.037 0.000 0.714 228 K HN 0.445 nan 8.250 nan 0.000 0.438 229 P HA -0.163 nan 4.420 nan 0.000 0.216 229 P C 0.899 178.215 177.300 0.026 0.000 1.153 229 P CA 1.960 65.074 63.100 0.022 0.000 0.858 229 P CB -0.082 31.625 31.700 0.012 0.000 0.789 230 A N -0.961 121.881 122.820 0.036 0.000 1.877 230 A HA -0.181 5.139 4.320 1.668 0.000 0.216 230 A C 2.146 179.747 177.584 0.029 0.000 1.186 230 A CA 1.856 53.913 52.037 0.033 0.000 0.620 230 A CB -1.388 17.644 19.000 0.053 0.000 0.822 230 A HN 0.036 nan 8.150 nan 0.000 0.443 231 M N -0.043 119.592 119.600 0.058 0.000 2.229 231 M HA -0.096 5.384 4.480 1.668 0.000 0.264 231 M C 1.256 177.627 176.300 0.118 0.000 1.063 231 M CA 1.252 56.611 55.300 0.099 0.000 1.114 231 M CB -1.422 31.243 32.600 0.108 0.000 1.387 231 M HN 0.334 nan 8.290 nan 0.000 0.420 232 D N 0.283 120.733 120.400 0.084 0.000 2.144 232 D HA -0.130 5.511 4.640 1.668 0.000 0.199 232 D C 1.950 178.311 176.300 0.101 0.000 0.984 232 D CA 1.014 55.069 54.000 0.093 0.000 0.834 232 D CB -0.134 40.698 40.800 0.055 0.000 0.955 232 D HN 0.468 nan 8.370 nan 0.000 0.465 233 E N 0.108 120.336 120.200 0.047 0.000 2.106 233 E HA -0.105 5.245 4.350 1.668 0.000 0.192 233 E C 2.125 178.720 176.600 -0.009 0.000 0.984 233 E CA 0.422 56.845 56.400 0.038 0.000 0.806 233 E CB 0.135 29.830 29.700 -0.009 0.000 0.750 233 E HN 0.104 nan 8.360 nan 0.000 0.458 234 R N -0.466 119.946 120.500 -0.147 0.000 2.090 234 R HA -0.006 5.335 4.340 1.668 0.000 0.228 234 R C -0.227 175.572 176.300 -0.836 0.000 1.110 234 R CA 0.768 56.556 56.100 -0.519 0.000 0.973 234 R CB 0.294 30.194 30.300 -0.666 0.000 0.869 234 R HN -0.054 nan 8.270 nan 0.000 0.440 235 F N 0.296 120.192 119.950 -0.091 0.000 2.539 235 F HA 0.303 5.829 4.527 1.665 0.000 0.328 235 F C -0.368 175.410 175.800 -0.036 0.000 1.148 235 F CA -1.101 56.820 58.000 -0.132 0.000 0.940 235 F CB 1.680 40.605 39.000 -0.126 0.000 1.194 235 F HN 0.136 nan 8.300 nan 0.000 0.438 236 H N 0.080 119.209 119.070 0.098 0.000 2.943 236 H HA 0.767 6.323 4.556 1.667 0.000 0.323 236 H C -0.991 174.366 175.328 0.048 0.000 1.296 236 H CA -1.365 54.719 56.048 0.059 0.000 1.155 236 H CB 1.147 30.922 29.762 0.021 0.000 1.882 236 H HN 0.452 nan 8.280 nan 0.000 0.553 270 P HA 0.192 nan 4.420 nan 0.000 0.272 270 P C 1.005 178.360 177.300 0.091 0.000 1.230 270 P CA 0.108 63.191 63.100 -0.028 0.000 0.788 270 P CB 0.580 32.272 31.700 -0.013 0.000 0.949 271 I N 0.518 121.123 120.570 0.058 0.000 2.423 271 I HA -0.282 4.888 4.170 1.668 0.000 0.254 271 I C 1.979 178.093 176.117 -0.005 0.000 1.151 271 I CA 1.606 62.931 61.300 0.042 0.000 1.421 271 I CB -0.400 37.617 38.000 0.029 0.000 1.079 271 I HN 0.321 nan 8.210 nan 0.000 0.431 272 E N 0.623 120.830 120.200 0.012 0.000 2.147 272 E HA -0.250 5.100 4.350 1.668 0.000 0.199 272 E C 2.170 178.772 176.600 0.003 0.000 1.005 272 E CA 1.503 57.905 56.400 0.003 0.000 0.810 272 E CB -0.522 29.186 29.700 0.012 0.000 0.736 272 E HN 0.546 nan 8.360 nan 0.000 0.460 273 A N 0.230 123.081 122.820 0.053 0.000 2.168 273 A HA -0.030 5.290 4.320 1.668 0.000 0.215 273 A C 2.285 179.871 177.584 0.003 0.000 1.152 273 A CA 0.557 52.660 52.037 0.111 0.000 0.716 273 A CB -0.254 18.901 19.000 0.259 0.000 0.794 273 A HN 0.144 nan 8.150 nan 0.000 0.465 274 V N -0.480 119.254 119.914 -0.300 0.000 2.343 274 V HA -0.230 4.891 4.120 1.668 0.000 0.247 274 V C 2.807 178.785 176.094 -0.193 0.000 1.051 274 V CA 2.245 64.172 62.300 -0.621 0.000 1.036 274 V CB -0.634 30.833 31.823 -0.594 0.000 0.654 274 V HN 0.692 nan 8.190 nan 0.000 0.451 275 S N 0.662 116.301 115.700 -0.102 0.000 2.359 275 S HA -0.244 5.227 4.470 1.668 0.000 0.223 275 S C 2.205 176.810 174.600 0.009 0.000 1.039 275 S CA 2.568 60.745 58.200 -0.039 0.000 1.042 275 S CB -0.326 62.860 63.200 -0.023 0.000 0.915 275 S HN 0.825 nan 8.310 nan 0.000 0.439 276 S N -0.793 114.934 115.700 0.046 0.000 2.478 276 S HA 0.025 5.495 4.470 1.668 0.000 0.222 276 S C 1.699 176.384 174.600 0.143 0.000 1.008 276 S CA 0.509 58.756 58.200 0.078 0.000 0.928 276 S CB -0.851 62.387 63.200 0.063 0.000 0.781 276 S HN 0.705 nan 8.310 nan 0.000 0.518 277 Y N 2.606 122.942 120.300 0.061 0.000 2.151 277 Y HA -0.105 5.445 4.550 1.666 0.000 0.284 277 Y C 1.848 177.807 175.900 0.099 0.000 1.166 277 Y CA 1.741 59.923 58.100 0.137 0.000 1.163 277 Y CB -0.406 38.175 38.460 0.202 0.000 0.974 277 Y HN 0.224 nan 8.280 nan 0.000 0.511 278 L N -0.324 120.886 121.223 -0.023 0.000 2.056 278 L HA -0.177 5.163 4.340 1.668 0.000 0.207 278 L C 2.698 179.496 176.870 -0.119 0.000 1.078 278 L CA 1.010 55.773 54.840 -0.130 0.000 0.749 278 L CB -0.503 41.533 42.059 -0.039 0.000 0.901 278 L HN 0.121 nan 8.230 nan 0.000 0.433 279 R N -0.650 119.831 120.500 -0.033 0.000 2.066 279 R HA -0.177 5.163 4.340 1.668 0.000 0.232 279 R C 2.161 178.470 176.300 0.016 0.000 1.131 279 R CA 1.555 57.653 56.100 -0.004 0.000 0.955 279 R CB -0.881 29.440 30.300 0.035 0.000 0.851 279 R HN 0.375 nan 8.270 nan 0.000 0.432 280 Y N 2.938 123.187 120.300 -0.086 0.000 2.014 280 Y HA -0.352 5.198 4.550 1.667 0.000 0.270 280 Y C 2.734 178.598 175.900 -0.059 0.000 1.145 280 Y CA 2.324 60.390 58.100 -0.057 0.000 1.106 280 Y CB -0.142 38.294 38.460 -0.040 0.000 0.968 280 Y HN 0.153 nan 8.280 nan 0.000 0.484 281 Q N 0.122 119.682 119.800 -0.400 0.000 2.167 281 Q HA -0.107 5.234 4.340 1.668 0.000 0.202 281 Q C 2.352 178.207 176.000 -0.241 0.000 0.970 281 Q CA 1.123 56.647 55.803 -0.465 0.000 0.855 281 Q CB -0.598 27.954 28.738 -0.309 0.000 0.911 281 Q HN 0.542 nan 8.270 nan 0.000 0.438 282 A N 1.538 124.250 122.820 -0.180 0.000 1.902 282 A HA -0.249 5.072 4.320 1.668 0.000 0.217 282 A C 2.110 179.689 177.584 -0.009 0.000 1.181 282 A CA 1.696 53.681 52.037 -0.086 0.000 0.623 282 A CB -0.538 18.398 19.000 -0.108 0.000 0.818 282 A HN 0.430 nan 8.150 nan 0.000 0.443 283 Q N -0.597 119.171 119.800 -0.053 0.000 2.119 283 Q HA -0.131 5.209 4.340 1.668 0.000 0.201 283 Q C 2.105 178.089 176.000 -0.026 0.000 0.972 283 Q CA 1.667 57.456 55.803 -0.023 0.000 0.847 283 Q CB -0.089 28.644 28.738 -0.008 0.000 0.903 283 Q HN 0.659 nan 8.270 nan 0.000 0.433 284 K N -0.310 120.031 120.400 -0.098 0.000 2.026 284 K HA -0.162 5.159 4.320 1.668 0.000 0.208 284 K C 1.837 178.460 176.600 0.039 0.000 1.048 284 K CA 1.329 57.571 56.287 -0.075 0.000 0.929 284 K CB -0.254 32.118 32.500 -0.214 0.000 0.713 284 K HN 0.151 nan 8.250 nan 0.000 0.439 285 F N 1.560 121.469 119.950 -0.069 0.000 2.065 285 F HA -0.283 5.246 4.527 1.671 0.000 0.298 285 F C 2.097 177.930 175.800 0.055 0.000 1.112 285 F CA 1.776 59.774 58.000 -0.003 0.000 1.212 285 F CB -0.298 38.658 39.000 -0.074 0.000 0.975 285 F HN -0.003 nan 8.300 nan 0.000 0.476 286 A N 0.166 122.971 122.820 -0.024 0.000 2.019 286 A HA -0.008 5.313 4.320 1.668 0.000 0.219 286 A C 2.239 179.784 177.584 -0.065 0.000 1.164 286 A CA 1.410 53.385 52.037 -0.103 0.000 0.644 286 A CB -1.422 17.581 19.000 0.006 0.000 0.805 286 A HN 0.542 nan 8.150 nan 0.000 0.449 287 A N -0.265 122.545 122.820 -0.016 0.000 2.119 287 A HA 0.149 5.469 4.320 1.668 0.000 0.216 287 A C 1.757 179.394 177.584 0.089 0.000 1.152 287 A CA 1.600 53.653 52.037 0.028 0.000 0.708 287 A CB -0.342 18.672 19.000 0.023 0.000 0.805 287 A HN 1.084 nan 8.150 nan 0.000 0.460 288 S N -2.573 113.181 115.700 0.090 0.000 2.977 288 S HA 0.601 6.072 4.470 1.668 0.000 0.250 288 S C -0.520 174.234 174.600 0.256 0.000 1.005 288 S CA -0.597 57.754 58.200 0.251 0.000 1.081 288 S CB -0.483 62.838 63.200 0.201 0.000 1.018 288 S HN 0.270 nan 8.310 nan 0.000 0.539 289 F N 1.199 120.996 119.950 -0.254 0.000 2.662 289 F HA 0.641 6.169 4.527 1.670 0.000 0.312 289 F C -1.495 173.851 175.800 -0.756 0.000 1.113 289 F CA -0.696 56.875 58.000 -0.715 0.000 0.951 289 F CB 1.699 40.096 39.000 -1.005 0.000 1.344 289 F HN 0.151 nan 8.300 nan 0.000 0.462 290 D N 1.591 121.324 120.400 -1.112 0.000 2.185 290 D HA 0.580 6.221 4.640 1.668 0.000 0.247 290 D C 0.263 176.548 176.300 -0.025 0.000 1.027 290 D CA 0.056 53.715 54.000 -0.568 0.000 0.861 290 D CB 2.142 42.479 40.800 -0.771 0.000 1.202 290 D HN 0.660 nan 8.370 nan 0.000 0.453 291 A N 3.540 126.440 122.820 0.134 0.000 1.897 291 A HA -0.141 5.180 4.320 1.668 0.000 0.215 291 A C 1.849 179.664 177.584 0.384 0.000 1.181 291 A CA 0.872 53.050 52.037 0.236 0.000 0.620 291 A CB -0.491 18.552 19.000 0.072 0.000 0.821 291 A HN 0.689 nan 8.150 nan 0.000 0.443 292 N N 0.093 119.059 118.700 0.442 0.000 2.149 292 N HA -0.154 5.587 4.740 1.668 0.000 0.188 292 N C 1.695 177.344 175.510 0.231 0.000 1.019 292 N CA 1.676 54.941 53.050 0.359 0.000 0.857 292 N CB -0.725 37.921 38.487 0.265 0.000 0.997 292 N HN 0.537 nan 8.380 nan 0.000 0.426 293 C N -0.201 119.169 119.300 0.116 0.000 2.450 293 C HA -0.050 5.410 4.460 1.668 0.000 0.279 293 C C 2.479 177.656 174.990 0.311 0.000 1.335 293 C CA -0.271 58.781 59.018 0.057 0.000 1.749 293 C CB -1.341 26.222 27.740 -0.294 0.000 1.963 293 C HN 0.424 nan 8.230 nan 0.000 0.501 294 Y N 1.463 121.999 120.300 0.393 0.000 2.181 294 Y HA -0.152 5.398 4.550 1.667 0.000 0.288 294 Y C 2.204 178.245 175.900 0.236 0.000 1.146 294 Y CA 1.624 59.958 58.100 0.391 0.000 1.164 294 Y CB -0.253 38.416 38.460 0.348 0.000 0.982 294 Y HN 0.259 nan 8.280 nan 0.000 0.515 295 I N -0.443 120.331 120.570 0.340 0.000 2.142 295 I HA -0.347 4.824 4.170 1.668 0.000 0.240 295 I C 2.661 178.881 176.117 0.171 0.000 1.078 295 I CA 1.277 62.728 61.300 0.253 0.000 1.343 295 I CB -0.768 37.441 38.000 0.348 0.000 1.046 295 I HN 0.271 nan 8.210 nan 0.000 0.405 296 A N 0.599 123.525 122.820 0.177 0.000 1.883 296 A HA -0.234 5.087 4.320 1.668 0.000 0.217 296 A C 2.352 179.967 177.584 0.051 0.000 1.186 296 A CA 1.704 53.828 52.037 0.144 0.000 0.624 296 A CB -0.497 18.610 19.000 0.179 0.000 0.822 296 A HN 0.294 nan 8.150 nan 0.000 0.444 297 M N 0.171 119.774 119.600 0.006 0.000 2.099 297 M HA -0.115 5.366 4.480 1.668 0.000 0.262 297 M C 2.445 178.556 176.300 -0.314 0.000 1.067 297 M CA 2.254 57.480 55.300 -0.124 0.000 1.124 297 M CB -1.950 30.610 32.600 -0.067 0.000 1.353 297 M HN 0.727 nan 8.290 nan 0.000 0.410 298 T N -1.270 113.135 114.554 -0.249 0.000 2.867 298 T HA -0.040 5.310 4.350 1.668 0.000 0.268 298 T C 2.026 176.714 174.700 -0.020 0.000 1.057 298 T CA 0.841 62.839 62.100 -0.171 0.000 1.136 298 T CB -0.687 68.155 68.868 -0.044 0.000 0.874 298 T HN 0.311 nan 8.240 nan 0.000 0.466 299 L N 0.419 121.646 121.223 0.006 0.000 2.131 299 L HA -0.006 5.335 4.340 1.668 0.000 0.210 299 L C 3.028 179.900 176.870 0.003 0.000 1.092 299 L CA 1.255 56.127 54.840 0.054 0.000 0.759 299 L CB -0.495 41.614 42.059 0.083 0.000 0.903 299 L HN 0.259 nan 8.230 nan 0.000 0.435 300 K N -0.317 120.022 120.400 -0.101 0.000 2.127 300 K HA -0.238 5.083 4.320 1.668 0.000 0.208 300 K C 2.003 178.524 176.600 -0.133 0.000 1.047 300 K CA 1.635 57.822 56.287 -0.168 0.000 0.927 300 K CB -0.145 32.165 32.500 -0.317 0.000 0.716 300 K HN 0.086 nan 8.250 nan 0.000 0.450 301 F N 1.587 121.450 119.950 -0.144 0.000 2.202 301 F HA -0.205 5.325 4.527 1.671 0.000 0.301 301 F C 1.938 177.725 175.800 -0.022 0.000 1.082 301 F CA 1.314 59.234 58.000 -0.133 0.000 1.313 301 F CB -0.284 38.564 39.000 -0.253 0.000 1.024 301 F HN 0.083 nan 8.300 nan 0.000 0.495 302 D N -1.061 119.448 120.400 0.183 0.000 2.269 302 D HA -0.087 5.553 4.640 1.668 0.000 0.208 302 D C 2.301 178.654 176.300 0.087 0.000 0.963 302 D CA 1.623 55.702 54.000 0.131 0.000 0.864 302 D CB -0.556 40.307 40.800 0.104 0.000 0.936 302 D HN 0.332 nan 8.370 nan 0.000 0.505 303 T N -2.365 112.226 114.554 0.062 0.000 3.100 303 T HA -0.080 5.271 4.350 1.668 0.000 0.253 303 T C 0.829 175.550 174.700 0.035 0.000 1.118 303 T CA -0.202 61.910 62.100 0.020 0.000 1.058 303 T CB -0.293 68.563 68.868 -0.021 0.000 0.953 303 T HN -0.004 nan 8.240 nan 0.000 0.515 304 H N 2.120 121.169 119.070 -0.034 0.000 2.848 304 H HA 0.486 6.040 4.556 1.664 0.000 0.317 304 H C -0.910 174.393 175.328 -0.041 0.000 1.046 304 H CA -0.177 55.839 56.048 -0.054 0.000 1.470 304 H CB 0.231 29.987 29.762 -0.010 0.000 1.483 304 H HN 0.242 nan 8.280 nan 0.000 0.548 305 D N 4.673 124.796 120.400 -0.463 0.000 2.369 305 D HA -0.020 5.620 4.640 1.668 0.000 0.212 305 D C 0.879 176.945 176.300 -0.391 0.000 1.326 305 D CA -0.405 53.339 54.000 -0.427 0.000 0.933 305 D CB 0.159 40.832 40.800 -0.212 0.000 1.516 305 D HN 0.638 nan 8.370 nan 0.000 0.557 306 I N 1.137 121.464 120.570 -0.405 0.000 2.830 306 I HA -0.022 5.149 4.170 1.668 0.000 0.263 306 I C 1.437 177.338 176.117 -0.360 0.000 1.230 306 I CA 1.119 62.224 61.300 -0.325 0.000 1.480 306 I CB -0.127 37.815 38.000 -0.097 0.000 1.095 306 I HN 0.207 nan 8.210 nan 0.000 0.455 307 S N 1.263 116.818 115.700 -0.241 0.000 2.503 307 S HA 0.026 5.496 4.470 1.668 0.000 0.217 307 S C 1.357 175.850 174.600 -0.179 0.000 0.999 307 S CA -0.420 57.669 58.200 -0.184 0.000 0.914 307 S CB -0.379 62.756 63.200 -0.108 0.000 0.782 307 S HN 0.567 nan 8.310 nan 0.000 0.520 308 R N 1.422 121.810 120.500 -0.187 0.000 2.473 308 R HA 0.307 5.648 4.340 1.668 0.000 0.315 308 R C 1.198 177.401 176.300 -0.161 0.000 0.972 308 R CA 1.153 57.162 56.100 -0.152 0.000 1.047 308 R CB -0.726 29.488 30.300 -0.143 0.000 0.932 308 R HN 0.552 nan 8.270 nan 0.000 0.411 309 G N 3.841 112.567 108.800 -0.122 0.000 2.179 309 G HA2 -0.307 4.654 3.960 1.668 0.000 0.260 309 G HA3 -0.307 4.654 3.960 1.668 0.000 0.260 309 G C 0.777 175.609 174.900 -0.114 0.000 0.977 309 G CA 0.482 45.516 45.100 -0.110 0.000 0.641 309 G HN 0.697 nan 8.290 nan 0.000 0.533 310 R N -0.534 119.887 120.500 -0.132 0.000 2.350 310 R HA 0.634 5.975 4.340 1.668 0.000 0.199 310 R C 0.853 177.114 176.300 -0.066 0.000 0.876 310 R CA 0.978 57.006 56.100 -0.120 0.000 1.062 310 R CB 0.795 30.962 30.300 -0.220 0.000 1.263 310 R HN 0.928 nan 8.270 nan 0.000 0.641 311 A N -0.891 121.889 122.820 -0.066 0.000 2.599 311 A HA 0.553 5.873 4.320 1.668 0.000 0.290 311 A C 0.193 177.754 177.584 -0.037 0.000 1.101 311 A CA -0.172 51.844 52.037 -0.034 0.000 0.674 311 A CB 0.884 19.877 19.000 -0.011 0.000 1.277 311 A HN 0.126 nan 8.150 nan 0.000 0.419 312 G N -0.421 108.366 108.800 -0.023 0.000 2.777 312 G HA2 0.414 5.375 3.960 1.668 0.000 0.211 312 G HA3 0.414 5.375 3.960 1.668 0.000 0.211 312 G C 0.546 175.432 174.900 -0.023 0.000 1.149 312 G CA 1.300 46.387 45.100 -0.023 0.000 0.785 312 G HN 1.836 nan 8.290 nan 0.000 0.536 313 S N -1.463 114.224 115.700 -0.020 0.000 2.625 313 S HA 0.499 5.970 4.470 1.668 0.000 0.271 313 S C 0.623 175.212 174.600 -0.018 0.000 1.161 313 S CA -0.763 57.426 58.200 -0.019 0.000 0.820 313 S CB 1.032 64.226 63.200 -0.010 0.000 1.137 313 S HN -0.213 nan 8.310 nan 0.000 0.470 314 I N 1.084 121.643 120.570 -0.018 0.000 2.252 314 I HA 0.035 5.205 4.170 1.668 0.000 0.245 314 I C -0.871 175.252 176.117 0.009 0.000 1.102 314 I CA 0.534 61.826 61.300 -0.013 0.000 1.385 314 I CB -2.666 35.322 38.000 -0.020 0.000 1.064 314 I HN 0.518 nan 8.210 nan 0.000 0.414 315 P HA -0.147 nan 4.420 nan 0.000 0.218 315 P C 1.493 178.808 177.300 0.025 0.000 1.148 315 P CA 1.383 64.492 63.100 0.014 0.000 0.822 315 P CB 0.000 31.705 31.700 0.007 0.000 0.784 316 E N -0.575 119.639 120.200 0.023 0.000 2.107 316 E HA -0.087 5.264 4.350 1.668 0.000 0.191 316 E C 2.084 178.719 176.600 0.059 0.000 0.982 316 E CA 1.016 57.435 56.400 0.031 0.000 0.809 316 E CB -0.468 29.243 29.700 0.018 0.000 0.756 316 E HN 0.154 nan 8.360 nan 0.000 0.459 317 A N 1.206 124.065 122.820 0.066 0.000 1.898 317 A HA -0.126 5.194 4.320 1.668 0.000 0.216 317 A C 2.174 179.892 177.584 0.224 0.000 1.181 317 A CA 0.874 52.996 52.037 0.141 0.000 0.620 317 A CB -0.584 18.458 19.000 0.070 0.000 0.819 317 A HN 0.123 nan 8.150 nan 0.000 0.442 318 L N -0.644 120.659 121.223 0.134 0.000 2.079 318 L HA -0.215 5.126 4.340 1.668 0.000 0.210 318 L C 2.979 179.881 176.870 0.055 0.000 1.081 318 L CA 1.051 55.949 54.840 0.097 0.000 0.752 318 L CB -0.434 41.657 42.059 0.054 0.000 0.896 318 L HN 0.439 nan 8.230 nan 0.000 0.433 319 A N -0.577 122.275 122.820 0.053 0.000 2.125 319 A HA -0.153 5.168 4.320 1.668 0.000 0.219 319 A C 2.133 179.738 177.584 0.036 0.000 1.156 319 A CA 1.231 53.289 52.037 0.036 0.000 0.671 319 A CB -0.477 18.543 19.000 0.034 0.000 0.794 319 A HN 0.427 nan 8.150 nan 0.000 0.459 320 M N -0.497 119.142 119.600 0.066 0.000 2.618 320 M HA 0.198 5.679 4.480 1.668 0.000 0.240 320 M C -0.314 175.938 176.300 -0.081 0.000 1.123 320 M CA 0.513 55.848 55.300 0.059 0.000 1.060 320 M CB -0.083 32.641 32.600 0.208 0.000 1.535 320 M HN 0.202 nan 8.290 nan 0.000 0.507 321 I N 0.385 120.876 120.570 -0.131 0.000 2.322 321 I HA 0.037 5.208 4.170 1.668 0.000 0.292 321 I C 1.000 177.064 176.117 -0.088 0.000 1.060 321 I CA -0.029 61.140 61.300 -0.218 0.000 1.309 321 I CB 1.067 38.929 38.000 -0.229 0.000 1.415 321 I HN 0.008 nan 8.210 nan 0.000 0.492 322 T N 3.828 118.341 114.554 -0.069 0.000 3.037 322 T HA 0.045 5.396 4.350 1.668 0.000 0.252 322 T C 0.778 175.484 174.700 0.010 0.000 1.073 322 T CA 0.189 62.281 62.100 -0.014 0.000 1.091 322 T CB 0.016 68.885 68.868 0.001 0.000 0.935 322 T HN 0.499 nan 8.240 nan 0.000 0.488 323 Q N 2.007 121.814 119.800 0.011 0.000 2.421 323 Q HA 0.230 5.570 4.340 1.668 0.000 0.255 323 Q C -2.509 173.538 176.000 0.078 0.000 1.013 323 Q CA -1.265 54.566 55.803 0.046 0.000 0.895 323 Q CB -0.033 28.739 28.738 0.056 0.000 1.271 323 Q HN 0.125 nan 8.270 nan 0.000 0.460 324 P HA 0.111 nan 4.420 nan 0.000 0.266 324 P C -1.500 175.991 177.300 0.317 0.000 1.195 324 P CA 0.228 63.458 63.100 0.217 0.000 0.768 324 P CB 0.723 32.555 31.700 0.221 0.000 0.838 325 A N 3.087 126.023 122.820 0.194 0.000 2.414 325 A HA 0.671 5.991 4.320 1.668 0.000 0.306 325 A C -1.620 175.772 177.584 -0.318 0.000 1.054 325 A CA -0.591 51.437 52.037 -0.015 0.000 0.724 325 A CB 1.039 20.034 19.000 -0.008 0.000 1.267 325 A HN 0.504 nan 8.150 nan 0.000 0.418 326 L N 2.992 123.818 121.223 -0.661 0.000 2.319 326 L HA 0.682 6.023 4.340 1.668 0.000 0.281 326 L C -1.274 175.427 176.870 -0.282 0.000 1.005 326 L CA -0.265 54.185 54.840 -0.650 0.000 0.828 326 L CB 0.827 42.184 42.059 -1.170 0.000 1.227 326 L HN 0.549 nan 8.230 nan 0.000 0.415 327 I N 6.626 127.120 120.570 -0.128 0.000 2.297 327 I HA 0.350 5.521 4.170 1.668 0.000 0.291 327 I C -0.223 175.908 176.117 0.023 0.000 1.033 327 I CA -0.034 61.269 61.300 0.004 0.000 1.253 327 I CB 0.640 38.678 38.000 0.063 0.000 1.396 327 I HN 0.454 nan 8.210 nan 0.000 0.476 328 I N 6.589 127.198 120.570 0.064 0.000 2.359 328 I HA 0.513 5.684 4.170 1.668 0.000 0.294 328 I C -0.006 176.182 176.117 0.119 0.000 0.987 328 I CA -0.506 60.856 61.300 0.104 0.000 1.225 328 I CB 1.292 39.396 38.000 0.174 0.000 1.366 328 I HN 0.705 nan 8.210 nan 0.000 0.466 329 C N 3.432 122.714 119.300 -0.029 0.000 3.318 329 C HA 0.953 6.413 4.460 1.668 0.000 0.322 329 C C -0.645 173.988 174.990 -0.594 0.000 1.398 329 C CA -0.669 58.184 59.018 -0.274 0.000 1.339 329 C CB 1.197 28.540 27.740 -0.662 0.000 1.668 329 C HN 0.919 nan 8.230 nan 0.000 0.462 330 A N 0.896 123.276 122.820 -0.734 0.000 2.371 330 A HA 0.760 6.081 4.320 1.668 0.000 0.311 330 A C 0.690 178.183 177.584 -0.152 0.000 1.068 330 A CA -0.744 50.926 52.037 -0.612 0.000 0.744 330 A CB 0.924 19.375 19.000 -0.915 0.000 1.239 330 A HN 0.953 nan 8.150 nan 0.000 0.435 331 R N 0.932 121.355 120.500 -0.129 0.000 2.127 331 R HA -0.119 5.222 4.340 1.668 0.000 0.238 331 R C 0.977 177.266 176.300 -0.019 0.000 1.134 331 R CA 1.883 57.912 56.100 -0.117 0.000 0.975 331 R CB -0.063 30.050 30.300 -0.313 0.000 0.865 331 R HN 0.749 nan 8.270 nan 0.000 0.447 332 S N -0.522 115.174 115.700 -0.007 0.000 2.537 332 S HA 0.013 5.484 4.470 1.668 0.000 0.246 332 S C -0.443 174.239 174.600 0.137 0.000 1.036 332 S CA -0.601 57.631 58.200 0.053 0.000 1.041 332 S CB 0.259 63.476 63.200 0.028 0.000 0.799 332 S HN 0.088 nan 8.310 nan 0.000 0.456 333 D N 0.985 121.508 120.400 0.206 0.000 2.412 333 D HA 0.345 5.985 4.640 1.668 0.000 0.257 333 D C 1.368 177.826 176.300 0.264 0.000 1.217 333 D CA 0.502 54.708 54.000 0.344 0.000 0.897 333 D CB 0.554 41.668 40.800 0.523 0.000 1.132 333 D HN 0.532 nan 8.370 nan 0.000 0.493 334 G N 2.653 111.590 108.800 0.228 0.000 2.813 334 G HA2 0.010 4.971 3.960 1.668 0.000 0.209 334 G HA3 0.010 4.971 3.960 1.668 0.000 0.209 334 G C 1.404 176.465 174.900 0.269 0.000 1.150 334 G CA 0.109 45.330 45.100 0.201 0.000 0.785 334 G HN 0.601 nan 8.290 nan 0.000 0.535 335 L N -1.473 119.818 121.223 0.113 0.000 2.269 335 L HA 0.325 5.665 4.340 1.668 0.000 0.200 335 L C 0.066 176.743 176.870 -0.322 0.000 1.069 335 L CA 0.257 54.993 54.840 -0.174 0.000 0.804 335 L CB 0.245 41.927 42.059 -0.627 0.000 0.987 335 L HN 0.088 nan 8.230 nan 0.000 0.468 336 Y N 0.367 120.824 120.300 0.262 0.000 2.328 336 Y HA 0.261 5.799 4.550 1.646 0.000 0.333 336 Y C 0.525 176.644 175.900 0.366 0.000 0.958 336 Y CA -1.062 57.219 58.100 0.301 0.000 1.167 336 Y CB 1.381 40.065 38.460 0.374 0.000 1.151 336 Y HN -0.057 nan 8.280 nan 0.000 0.470 337 S N 2.550 118.466 115.700 0.360 0.000 2.584 337 S HA 0.114 5.584 4.470 1.668 0.000 0.273 337 S C 0.968 175.813 174.600 0.409 0.000 1.311 337 S CA -0.688 57.692 58.200 0.301 0.000 1.034 337 S CB 0.604 63.899 63.200 0.158 0.000 0.939 337 S HN 0.694 nan 8.310 nan 0.000 0.513 338 F N 2.259 122.337 119.950 0.214 0.000 2.063 338 F HA -0.273 4.266 4.527 0.019 0.000 0.297 338 F C 1.668 177.574 175.800 0.176 0.000 1.099 338 F CA 2.624 60.723 58.000 0.165 0.000 1.220 338 F CB -0.728 38.310 39.000 0.063 0.000 0.972 338 F HN 0.672 nan 8.300 nan 0.000 0.487 339 D N -0.093 120.329 120.400 0.037 0.000 2.149 339 D HA -0.213 5.428 4.640 1.668 0.000 0.198 339 D C 2.201 178.450 176.300 -0.086 0.000 0.990 339 D CA 1.680 55.637 54.000 -0.071 0.000 0.839 339 D CB -0.511 40.316 40.800 0.045 0.000 0.948 339 D HN 0.749 nan 8.370 nan 0.000 0.460 340 E N -0.482 119.710 120.200 -0.013 0.000 2.216 340 E HA -0.154 5.197 4.350 1.668 0.000 0.192 340 E C 1.438 177.958 176.600 -0.134 0.000 0.988 340 E CA 0.794 57.164 56.400 -0.049 0.000 0.834 340 E CB -0.308 29.387 29.700 -0.008 0.000 0.772 340 E HN 0.368 nan 8.360 nan 0.000 0.479 341 H N 0.480 119.511 119.070 -0.065 0.000 2.395 341 H HA -0.003 5.548 4.556 1.657 0.000 0.299 341 H C 2.138 177.363 175.328 -0.171 0.000 1.070 341 H CA 1.484 57.480 56.048 -0.086 0.000 1.356 341 H CB 0.132 29.854 29.762 -0.068 0.000 1.401 341 H HN -0.012 nan 8.280 nan 0.000 0.524 342 V N 0.863 120.649 119.914 -0.212 0.000 2.332 342 V HA -0.280 4.841 4.120 1.668 0.000 0.248 342 V C 2.348 178.376 176.094 -0.109 0.000 1.055 342 V CA 2.210 64.370 62.300 -0.233 0.000 1.038 342 V CB -0.418 31.178 31.823 -0.378 0.000 0.651 342 V HN 0.545 nan 8.190 nan 0.000 0.450 343 E N -0.281 119.866 120.200 -0.089 0.000 2.085 343 E HA -0.268 5.082 4.350 1.668 0.000 0.194 343 E C 2.244 178.824 176.600 -0.033 0.000 0.994 343 E CA 1.776 58.147 56.400 -0.048 0.000 0.801 343 E CB -0.155 29.523 29.700 -0.038 0.000 0.743 343 E HN 0.577 nan 8.360 nan 0.000 0.453 344 M N 0.040 119.617 119.600 -0.038 0.000 2.067 344 M HA -0.104 5.376 4.480 1.668 0.000 0.260 344 M C 2.478 178.774 176.300 -0.007 0.000 1.069 344 M CA 1.778 57.068 55.300 -0.016 0.000 1.117 344 M CB -0.544 32.047 32.600 -0.014 0.000 1.334 344 M HN 0.274 nan 8.290 nan 0.000 0.407 345 G N -0.290 108.503 108.800 -0.012 0.000 2.450 345 G HA2 -0.236 4.725 3.960 1.668 0.000 0.220 345 G HA3 -0.236 4.725 3.960 1.668 0.000 0.220 345 G C 1.659 176.555 174.900 -0.007 0.000 1.130 345 G CA 0.718 45.812 45.100 -0.009 0.000 0.760 345 G HN 0.376 nan 8.290 nan 0.000 0.557 346 R N -0.016 120.476 120.500 -0.013 0.000 2.090 346 R HA 0.020 5.360 4.340 1.668 0.000 0.228 346 R C 2.360 178.661 176.300 0.002 0.000 1.110 346 R CA 1.509 57.605 56.100 -0.006 0.000 0.973 346 R CB -0.058 30.235 30.300 -0.011 0.000 0.869 346 R HN 0.366 nan 8.270 nan 0.000 0.440 347 S N -0.054 115.648 115.700 0.003 0.000 2.475 347 S HA 0.233 5.703 4.470 1.668 0.000 0.224 347 S C 0.719 175.327 174.600 0.013 0.000 1.042 347 S CA -0.246 57.959 58.200 0.010 0.000 0.935 347 S CB 0.418 63.626 63.200 0.013 0.000 0.801 347 S HN 0.152 nan 8.310 nan 0.000 0.509 348 I N 4.321 124.897 120.570 0.011 0.000 2.505 348 I HA 0.065 5.235 4.170 1.668 0.000 0.287 348 I C -1.378 174.747 176.117 0.012 0.000 1.104 348 I CA -1.551 59.754 61.300 0.009 0.000 1.387 348 I CB 0.875 38.878 38.000 0.005 0.000 1.404 348 I HN 0.083 nan 8.210 nan 0.000 0.528 349 P HA -0.135 nan 4.420 nan 0.000 0.215 349 P C 0.098 177.413 177.300 0.025 0.000 1.157 349 P CA 1.409 64.519 63.100 0.018 0.000 0.863 349 P CB 0.102 31.812 31.700 0.017 0.000 0.787 350 N N 0.661 119.380 118.700 0.032 0.000 3.194 350 N HA 0.156 5.896 4.740 1.668 0.000 0.271 350 N C -0.232 175.314 175.510 0.061 0.000 1.308 350 N CA 0.099 53.179 53.050 0.049 0.000 1.042 350 N CB 0.337 38.858 38.487 0.058 0.000 1.310 350 N HN 0.175 nan 8.380 nan 0.000 0.502 351 S N 0.166 115.891 115.700 0.041 0.000 2.526 351 S HA 0.599 6.070 4.470 1.668 0.000 0.293 351 S C -0.331 174.279 174.600 0.016 0.000 1.092 351 S CA -0.983 57.231 58.200 0.023 0.000 0.980 351 S CB 2.817 66.020 63.200 0.006 0.000 1.048 351 S HN 0.426 nan 8.310 nan 0.000 0.483 352 R N 1.403 121.895 120.500 -0.014 0.000 2.494 352 R HA 0.620 5.961 4.340 1.668 0.000 0.305 352 R C -1.570 174.706 176.300 -0.039 0.000 0.959 352 R CA -0.916 55.176 56.100 -0.013 0.000 0.864 352 R CB 1.151 31.454 30.300 0.006 0.000 1.159 352 R HN 0.716 nan 8.270 nan 0.000 0.446 353 L N 5.191 126.407 121.223 -0.012 0.000 2.276 353 L HA 0.388 5.729 4.340 1.668 0.000 0.286 353 L C -1.075 175.796 176.870 0.003 0.000 1.061 353 L CA -0.137 54.700 54.840 -0.005 0.000 0.807 353 L CB 1.247 43.308 42.059 0.004 0.000 1.177 353 L HN 0.777 nan 8.230 nan 0.000 0.429 354 C N 6.416 125.714 119.300 -0.003 0.000 2.291 354 C HA 0.656 6.117 4.460 1.668 0.000 0.322 354 C C -0.406 174.590 174.990 0.010 0.000 1.205 354 C CA -0.690 58.331 59.018 0.005 0.000 1.495 354 C CB -0.025 27.710 27.740 -0.009 0.000 2.127 354 C HN 0.601 nan 8.230 nan 0.000 0.452 355 V N 7.692 127.618 119.914 0.020 0.000 2.368 355 V HA 0.244 5.364 4.120 1.668 0.000 0.266 355 V C 0.434 176.494 176.094 -0.057 0.000 1.045 355 V CA -0.271 62.026 62.300 -0.005 0.000 0.899 355 V CB 1.108 32.971 31.823 0.067 0.000 1.006 355 V HN 0.733 nan 8.190 nan 0.000 0.470 356 V N 4.054 123.888 119.914 -0.134 0.000 2.572 356 V HA 0.056 5.176 4.120 1.668 0.000 0.291 356 V C 0.617 176.644 176.094 -0.112 0.000 1.039 356 V CA -0.130 62.110 62.300 -0.099 0.000 1.055 356 V CB 1.241 33.026 31.823 -0.064 0.000 0.969 356 V HN 0.961 nan 8.190 nan 0.000 0.482 357 D N 3.960 124.330 120.400 -0.051 0.000 2.416 357 D HA 0.305 5.945 4.640 1.668 0.000 0.240 357 D C -0.052 176.229 176.300 -0.032 0.000 1.250 357 D CA 0.562 54.534 54.000 -0.047 0.000 0.967 357 D CB 0.223 41.008 40.800 -0.026 0.000 1.059 357 D HN 0.705 nan 8.370 nan 0.000 0.512 358 T N 1.925 116.448 114.554 -0.052 0.000 2.840 358 T HA 0.257 5.607 4.350 1.668 0.000 0.317 358 T C 0.193 174.876 174.700 -0.028 0.000 1.401 358 T CA -0.787 61.303 62.100 -0.018 0.000 1.028 358 T CB 0.762 69.643 68.868 0.022 0.000 1.317 358 T HN 0.299 nan 8.240 nan 0.000 0.495 359 N N 1.379 120.080 118.700 0.001 0.000 2.236 359 N HA 0.124 5.864 4.740 1.668 0.000 0.196 359 N C 0.040 175.572 175.510 0.038 0.000 1.114 359 N CA -0.217 52.835 53.050 0.004 0.000 0.859 359 N CB 0.248 38.735 38.487 0.001 0.000 0.982 359 N HN 0.544 nan 8.380 nan 0.000 0.493 360 E N 0.195 120.437 120.200 0.069 0.000 2.392 360 E HA 0.272 5.623 4.350 1.668 0.000 0.256 360 E C 0.693 177.388 176.600 0.158 0.000 1.145 360 E CA -0.026 56.447 56.400 0.121 0.000 0.929 360 E CB 0.781 30.578 29.700 0.162 0.000 0.998 360 E HN 0.333 nan 8.360 nan 0.000 0.442 361 G N -0.170 108.750 108.800 0.200 0.000 2.975 361 G HA2 -0.078 4.883 3.960 1.668 0.000 0.159 361 G HA3 -0.078 4.883 3.960 1.668 0.000 0.159 361 G C 0.858 176.022 174.900 0.440 0.000 1.525 361 G CA 0.269 45.530 45.100 0.268 0.000 1.075 361 G HN 0.649 nan 8.290 nan 0.000 0.574 362 H N -0.128 119.150 119.070 0.346 0.000 2.352 362 H HA -0.087 5.461 4.556 1.653 0.000 0.299 362 H C 2.049 177.497 175.328 0.200 0.000 1.097 362 H CA 2.045 58.343 56.048 0.418 0.000 1.311 362 H CB -0.250 29.749 29.762 0.395 0.000 1.377 362 H HN 0.345 nan 8.280 nan 0.000 0.504 363 D N -0.127 120.241 120.400 -0.052 0.000 2.407 363 D HA -0.268 5.372 4.640 1.668 0.000 0.197 363 D C 2.040 178.051 176.300 -0.481 0.000 1.024 363 D CA 1.505 55.296 54.000 -0.350 0.000 0.924 363 D CB -0.713 40.059 40.800 -0.047 0.000 0.888 363 D HN 0.646 nan 8.370 nan 0.000 0.456 364 F N 0.547 120.411 119.950 -0.144 0.000 2.192 364 F HA -0.229 5.331 4.527 1.720 0.000 0.301 364 F C 1.981 177.777 175.800 -0.006 0.000 1.079 364 F CA 0.955 58.935 58.000 -0.033 0.000 1.303 364 F CB -1.645 37.394 39.000 0.064 0.000 1.024 364 F HN 0.066 nan 8.300 nan 0.000 0.494 365 F N -0.641 118.681 119.950 -1.046 0.000 2.699 365 F HA 0.194 5.714 4.527 1.655 0.000 0.298 365 F C 1.416 177.263 175.800 0.078 0.000 1.154 365 F CA 0.372 58.035 58.000 -0.562 0.000 1.457 365 F CB -1.277 37.354 39.000 -0.616 0.000 1.106 365 F HN -0.019 nan 8.300 nan 0.000 0.585 366 V N 0.012 119.640 119.914 -0.477 0.000 2.908 366 V HA -0.046 5.074 4.120 1.668 0.000 0.240 366 V C 2.236 178.336 176.094 0.010 0.000 1.117 366 V CA 0.643 62.865 62.300 -0.129 0.000 1.133 366 V CB 0.089 31.689 31.823 -0.372 0.000 0.857 366 V HN 0.197 nan 8.190 nan 0.000 0.478 367 M N 0.048 119.614 119.600 -0.057 0.000 2.229 367 M HA -0.002 5.478 4.480 1.668 0.000 0.264 367 M C 0.935 177.285 176.300 0.083 0.000 1.063 367 M CA 1.359 56.678 55.300 0.031 0.000 1.114 367 M CB -0.699 31.924 32.600 0.038 0.000 1.387 367 M HN 0.263 nan 8.290 nan 0.000 0.420 368 E N 0.124 120.399 120.200 0.125 0.000 3.105 368 E HA 0.397 5.748 4.350 1.668 0.000 0.219 368 E C 1.151 177.839 176.600 0.147 0.000 1.064 368 E CA -0.074 56.415 56.400 0.148 0.000 1.342 368 E CB 0.073 29.905 29.700 0.220 0.000 1.295 368 E HN 0.240 nan 8.360 nan 0.000 0.438 369 A N 0.870 123.770 122.820 0.134 0.000 1.978 369 A HA -0.205 5.116 4.320 1.668 0.000 0.220 369 A C 1.644 179.208 177.584 -0.033 0.000 1.170 369 A CA 1.444 53.545 52.037 0.108 0.000 0.636 369 A CB -0.029 19.061 19.000 0.151 0.000 0.810 369 A HN 0.085 nan 8.150 nan 0.000 0.448 370 D N -0.467 119.926 120.400 -0.012 0.000 2.149 370 D HA -0.068 5.573 4.640 1.668 0.000 0.201 370 D C 1.920 178.191 176.300 -0.049 0.000 0.972 370 D CA 1.159 55.127 54.000 -0.052 0.000 0.835 370 D CB -0.192 40.593 40.800 -0.024 0.000 0.966 370 D HN 0.479 nan 8.370 nan 0.000 0.476 371 K N 0.198 120.600 120.400 0.003 0.000 2.097 371 K HA -0.037 5.283 4.320 1.668 0.000 0.205 371 K C 2.094 178.698 176.600 0.006 0.000 1.050 371 K CA 0.439 56.736 56.287 0.017 0.000 0.938 371 K CB 0.115 32.653 32.500 0.064 0.000 0.718 371 K HN -0.033 nan 8.250 nan 0.000 0.442 372 V N 2.275 122.200 119.914 0.018 0.000 2.358 372 V HA -0.275 4.846 4.120 1.668 0.000 0.246 372 V C 2.213 178.189 176.094 -0.198 0.000 1.047 372 V CA 1.730 64.018 62.300 -0.021 0.000 1.035 372 V CB -0.660 31.191 31.823 0.047 0.000 0.658 372 V HN 0.482 nan 8.190 nan 0.000 0.452 373 N N 0.656 119.182 118.700 -0.290 0.000 2.069 373 N HA -0.246 5.495 4.740 1.668 0.000 0.191 373 N C 1.494 176.853 175.510 -0.251 0.000 1.031 373 N CA 2.232 55.050 53.050 -0.387 0.000 0.852 373 N CB -0.185 38.078 38.487 -0.373 0.000 1.018 373 N HN 0.458 nan 8.380 nan 0.000 0.423 374 D N 0.732 121.040 120.400 -0.152 0.000 2.117 374 D HA -0.081 5.559 4.640 1.668 0.000 0.197 374 D C 1.916 178.175 176.300 -0.068 0.000 0.987 374 D CA 1.302 55.244 54.000 -0.095 0.000 0.829 374 D CB -0.566 40.200 40.800 -0.057 0.000 0.961 374 D HN 0.455 nan 8.370 nan 0.000 0.460 375 A N 0.562 123.347 122.820 -0.058 0.000 1.877 375 A HA -0.132 5.189 4.320 1.668 0.000 0.216 375 A C 2.532 180.105 177.584 -0.018 0.000 1.186 375 A CA 1.313 53.335 52.037 -0.026 0.000 0.620 375 A CB -0.774 18.216 19.000 -0.016 0.000 0.822 375 A HN 0.150 nan 8.150 nan 0.000 0.443 376 V N 0.028 119.889 119.914 -0.088 0.000 2.358 376 V HA -0.223 4.898 4.120 1.668 0.000 0.246 376 V C 2.668 178.746 176.094 -0.027 0.000 1.047 376 V CA 2.225 64.481 62.300 -0.073 0.000 1.035 376 V CB -0.790 30.883 31.823 -0.249 0.000 0.658 376 V HN 0.673 nan 8.190 nan 0.000 0.452 377 R N 0.327 120.761 120.500 -0.110 0.000 2.066 377 R HA -0.119 5.221 4.340 1.668 0.000 0.232 377 R C 2.374 178.667 176.300 -0.012 0.000 1.131 377 R CA 1.767 57.819 56.100 -0.081 0.000 0.955 377 R CB -0.824 29.405 30.300 -0.118 0.000 0.851 377 R HN 0.508 nan 8.270 nan 0.000 0.432 378 G N 0.435 109.238 108.800 0.006 0.000 2.469 378 G HA2 -0.331 4.630 3.960 1.668 0.000 0.219 378 G HA3 -0.331 4.630 3.960 1.668 0.000 0.219 378 G C 1.240 176.189 174.900 0.082 0.000 1.150 378 G CA 0.816 45.937 45.100 0.034 0.000 0.763 378 G HN 0.426 nan 8.290 nan 0.000 0.561 379 F N 0.674 120.600 119.950 -0.040 0.000 2.113 379 F HA 0.091 5.625 4.527 1.679 0.000 0.297 379 F C 2.241 178.028 175.800 -0.022 0.000 1.103 379 F CA 0.652 58.635 58.000 -0.027 0.000 1.248 379 F CB -0.269 38.713 39.000 -0.031 0.000 0.999 379 F HN 0.024 nan 8.300 nan 0.000 0.475 380 L N 0.428 121.600 121.223 -0.086 0.000 2.265 380 L HA -0.171 5.170 4.340 1.668 0.000 0.215 380 L C 1.723 178.527 176.870 -0.110 0.000 1.117 380 L CA 1.475 56.218 54.840 -0.162 0.000 0.782 380 L CB -1.187 40.847 42.059 -0.042 0.000 0.914 380 L HN 0.110 nan 8.230 nan 0.000 0.441 381 D N -1.512 118.843 120.400 -0.074 0.000 2.249 381 D HA -0.025 5.615 4.640 1.668 0.000 0.205 381 D C 1.191 177.447 176.300 -0.073 0.000 0.962 381 D CA 0.207 54.179 54.000 -0.047 0.000 0.860 381 D CB 0.112 40.897 40.800 -0.024 0.000 0.955 381 D HN 0.398 nan 8.370 nan 0.000 0.505 382 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 382 Q HA 0.000 5.341 4.340 1.668 0.000 0.214 382 Q CA 0.000 55.740 55.803 -0.106 0.000 1.022 382 Q CB 0.000 28.664 28.738 -0.124 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481