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 1zgr_1_A DATA FIRST_RESID 4 DATA SEQUENCE GMISVGPWGG SGGNYWSFKA NHAITEIVIH VKDNIKSISF KDASGDISGT DATA SEQUENCE FGGKDPRENE KGDEKKIKIH WPTEYLKSIS GSYGDYNGVL VIRSLSFITN DATA SEQUENCE LTTYGPFGST SGGESFSIPI ADSVVVGFHG RAGYYLDALG IFVQPVPHGT DATA SEQUENCE ISFGPWGGPA GDDAFNFKVG SWIKDIIIYA DAAINSIAFK DANGHCYGKF DATA SEQUENCE GGQDPNDIGV EKKVEIDGNL EHLKSISGTY GNYKGFEVVT SLSFITNVTK DATA SEQUENCE HGPFGIASGT SFSIPIEGSL VTGFHGKSGY YLDSIGIYVK PRDVEGSISI DATA SEQUENCE GPWGGSGGDP WSYTANEGIN QIIIYAGSNI KSVAFKDTSG LDSATFGGVN DATA SEQUENCE PKDTGEKNTV SINWPSEYLT SISGTYGQYK FKDVFTTITS LSFTTNLATY DATA SEQUENCE GPFGKASATS FSIPIHNNMV VGFHGRAGDY LDAIGIFVKP D 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.868 174.900 -0.054 0.000 0.946 4 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 5 M N 0.784 120.358 119.600 -0.043 0.000 2.578 5 M HA 0.735 5.215 4.480 -0.000 0.000 0.276 5 M C -1.755 174.595 176.300 0.083 0.000 1.245 5 M CA -1.137 54.170 55.300 0.012 0.000 0.871 5 M CB 2.188 34.774 32.600 -0.024 0.000 1.722 5 M HN 0.108 nan 8.290 nan 0.000 0.473 6 I N 1.352 122.012 120.570 0.151 0.000 2.412 6 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 6 I C -0.034 176.218 176.117 0.226 0.000 0.987 6 I CA -0.612 60.789 61.300 0.169 0.000 1.180 6 I CB 2.128 40.238 38.000 0.184 0.000 1.340 6 I HN 0.809 nan 8.210 nan 0.000 0.455 7 S N 5.179 120.968 115.700 0.149 0.000 2.489 7 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 7 S C -0.498 174.088 174.600 -0.024 0.000 1.230 7 S CA -0.552 57.635 58.200 -0.021 0.000 1.053 7 S CB 0.445 63.543 63.200 -0.170 0.000 0.955 7 S HN 0.320 nan 8.310 nan 0.000 0.488 8 V N 4.875 124.811 119.914 0.036 0.000 2.495 8 V HA 0.884 5.004 4.120 -0.000 0.000 0.298 8 V C 0.957 176.921 176.094 -0.216 0.000 1.031 8 V CA 0.191 62.498 62.300 0.012 0.000 0.871 8 V CB 0.443 32.416 31.823 0.250 0.000 0.988 8 V HN 1.278 nan 8.190 nan 0.000 0.432 9 G N 5.883 114.281 108.800 -0.669 0.000 2.508 9 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.220 9 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.220 9 G C -2.977 171.544 174.900 -0.631 0.000 1.287 9 G CA -0.185 44.096 45.100 -1.366 0.000 0.916 9 G HN 0.762 nan 8.290 nan 0.000 0.574 10 P HA 0.475 nan 4.420 nan 0.000 0.281 10 P C -0.640 176.104 177.300 -0.925 0.000 1.281 10 P CA -0.477 62.187 63.100 -0.726 0.000 0.811 10 P CB 0.749 32.176 31.700 -0.455 0.000 1.154 11 W N -0.715 120.252 121.300 -0.555 0.000 2.606 11 W HA 0.543 5.203 4.660 -0.000 0.000 0.332 11 W C 0.497 176.623 176.519 -0.655 0.000 1.052 11 W CA 0.245 57.141 57.345 -0.748 0.000 1.223 11 W CB 2.049 30.700 29.460 -1.348 0.000 1.383 11 W HN 0.846 nan 8.180 nan 0.000 0.524 12 G N 0.589 108.985 108.800 -0.674 0.000 2.270 12 G HA2 0.206 4.166 3.960 -0.000 0.000 0.268 12 G HA3 0.206 4.166 3.960 -0.000 0.000 0.268 12 G C -0.396 174.297 174.900 -0.345 0.000 1.312 12 G CA -0.501 44.315 45.100 -0.475 0.000 1.050 12 G HN 0.718 nan 8.290 nan 0.000 0.474 13 G N -0.958 107.783 108.800 -0.099 0.000 2.616 13 G HA2 0.555 4.515 3.960 -0.000 0.000 0.268 13 G HA3 0.555 4.515 3.960 -0.000 0.000 0.268 13 G C 1.317 176.190 174.900 -0.044 0.000 1.213 13 G CA 1.212 46.290 45.100 -0.036 0.000 0.926 13 G HN 1.917 nan 8.290 nan 0.000 0.523 14 S N -0.860 114.828 115.700 -0.018 0.000 2.556 14 S HA 0.288 4.758 4.470 -0.000 0.000 0.216 14 S C 1.284 175.895 174.600 0.018 0.000 0.970 14 S CA 0.321 58.511 58.200 -0.017 0.000 0.912 14 S CB 0.029 63.215 63.200 -0.024 0.000 0.790 14 S HN 0.884 nan 8.310 nan 0.000 0.504 15 G N 0.719 109.546 108.800 0.045 0.000 2.570 15 G HA2 0.498 4.458 3.960 -0.000 0.000 0.276 15 G HA3 0.498 4.458 3.960 -0.000 0.000 0.276 15 G C 0.736 175.690 174.900 0.090 0.000 1.346 15 G CA -0.116 45.024 45.100 0.065 0.000 1.034 15 G HN 1.246 nan 8.290 nan 0.000 0.512 16 G N -0.804 108.054 108.800 0.097 0.000 2.740 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.250 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.250 16 G C -0.250 174.731 174.900 0.135 0.000 1.358 16 G CA 0.291 45.466 45.100 0.124 0.000 0.897 16 G HN 1.019 nan 8.290 nan 0.000 0.567 17 N N -1.323 117.487 118.700 0.185 0.000 2.370 17 N HA 0.508 5.248 4.740 -0.000 0.000 0.303 17 N C -0.398 175.272 175.510 0.267 0.000 1.103 17 N CA -0.679 52.495 53.050 0.207 0.000 0.848 17 N CB 1.528 40.136 38.487 0.201 0.000 1.235 17 N HN 0.689 nan 8.380 nan 0.000 0.496 18 Y N 2.431 122.797 120.300 0.109 0.000 2.610 18 Y HA 0.141 4.691 4.550 -0.000 0.000 0.332 18 Y C -0.411 175.606 175.900 0.194 0.000 1.201 18 Y CA 0.003 58.133 58.100 0.049 0.000 1.465 18 Y CB 0.390 38.849 38.460 -0.003 0.000 1.283 18 Y HN 0.480 nan 8.280 nan 0.000 0.563 19 W N 4.693 125.645 121.300 -0.580 0.000 3.031 19 W HA 0.692 5.352 4.660 -0.000 0.000 0.337 19 W C -1.755 174.338 176.519 -0.709 0.000 1.187 19 W CA -0.986 56.099 57.345 -0.434 0.000 1.166 19 W CB 0.914 30.186 29.460 -0.313 0.000 1.437 19 W HN 0.701 nan 8.180 nan 0.000 0.551 20 S N 0.945 116.692 115.700 0.078 0.000 2.588 20 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 20 S C -1.882 173.065 174.600 0.578 0.000 1.130 20 S CA -0.649 57.699 58.200 0.248 0.000 0.855 20 S CB 2.819 66.230 63.200 0.353 0.000 1.116 20 S HN 0.606 nan 8.310 nan 0.000 0.472 21 F N 1.414 121.636 119.950 0.454 0.000 2.828 21 F HA 0.525 5.052 4.527 -0.000 0.000 0.355 21 F C -0.971 174.992 175.800 0.273 0.000 1.200 21 F CA -0.594 57.648 58.000 0.404 0.000 1.062 21 F CB 1.326 40.654 39.000 0.546 0.000 1.351 21 F HN 0.680 nan 8.300 nan 0.000 0.504 22 K N 5.423 125.563 120.400 -0.432 0.000 2.292 22 K HA 0.647 4.967 4.320 -0.000 0.000 0.270 22 K C -0.068 176.060 176.600 -0.786 0.000 1.062 22 K CA -0.631 55.345 56.287 -0.517 0.000 0.916 22 K CB 1.309 33.536 32.500 -0.454 0.000 1.166 22 K HN 0.651 nan 8.250 nan 0.000 0.458 23 A N 3.110 125.452 122.820 -0.796 0.000 2.520 23 A HA 0.000 4.320 4.320 -0.000 0.000 0.245 23 A C 0.726 178.097 177.584 -0.356 0.000 1.072 23 A CA -0.281 51.395 52.037 -0.600 0.000 0.761 23 A CB 0.127 18.993 19.000 -0.222 0.000 1.004 23 A HN 0.741 nan 8.150 nan 0.000 0.499 24 N N 0.855 119.385 118.700 -0.284 0.000 2.216 24 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 24 N C 0.324 175.515 175.510 -0.532 0.000 1.017 24 N CA 1.163 53.993 53.050 -0.367 0.000 0.861 24 N CB -0.096 38.185 38.487 -0.344 0.000 0.986 24 N HN 0.800 nan 8.380 nan 0.000 0.428 25 H N -0.731 118.263 119.070 -0.127 0.000 2.797 25 H HA 0.497 5.053 4.556 -0.000 0.000 0.362 25 H C -0.124 175.022 175.328 -0.303 0.000 1.183 25 H CA -1.163 54.768 56.048 -0.195 0.000 1.197 25 H CB 1.182 30.860 29.762 -0.141 0.000 1.835 25 H HN -0.007 nan 8.280 nan 0.000 0.567 26 A N 1.334 123.866 122.820 -0.481 0.000 2.632 26 A HA -0.033 4.287 4.320 -0.000 0.000 0.229 26 A C 0.463 177.887 177.584 -0.266 0.000 1.047 26 A CA 0.216 51.842 52.037 -0.685 0.000 0.754 26 A CB -0.646 17.271 19.000 -1.805 0.000 0.969 26 A HN 0.532 nan 8.150 nan 0.000 0.509 27 I N 2.128 122.650 120.570 -0.080 0.000 2.452 27 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 27 I C 1.463 177.639 176.117 0.099 0.000 1.079 27 I CA 0.697 62.066 61.300 0.115 0.000 1.387 27 I CB 1.050 39.206 38.000 0.259 0.000 1.404 27 I HN 0.883 nan 8.210 nan 0.000 0.522 28 T N 0.747 115.353 114.554 0.086 0.000 2.959 28 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 28 T C 0.308 175.004 174.700 -0.007 0.000 1.003 28 T CA -0.272 61.863 62.100 0.059 0.000 0.950 28 T CB 0.335 69.235 68.868 0.053 0.000 1.090 28 T HN 0.581 nan 8.240 nan 0.000 0.503 29 E N 0.221 120.423 120.200 0.004 0.000 2.331 29 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 29 E C -1.889 174.655 176.600 -0.092 0.000 0.895 29 E CA -0.970 55.377 56.400 -0.088 0.000 0.753 29 E CB 1.940 31.578 29.700 -0.105 0.000 1.216 29 E HN 0.304 nan 8.360 nan 0.000 0.434 30 I N 3.027 123.440 120.570 -0.261 0.000 2.465 30 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 30 I C -0.967 174.866 176.117 -0.474 0.000 1.014 30 I CA -0.957 60.094 61.300 -0.416 0.000 1.093 30 I CB 2.089 39.689 38.000 -0.666 0.000 1.267 30 I HN 0.223 nan 8.210 nan 0.000 0.431 31 V N 6.643 126.259 119.914 -0.498 0.000 2.350 31 V HA 0.493 4.613 4.120 -0.000 0.000 0.285 31 V C -0.023 175.824 176.094 -0.411 0.000 1.014 31 V CA -0.535 61.508 62.300 -0.429 0.000 0.831 31 V CB 1.254 32.866 31.823 -0.353 0.000 1.000 31 V HN 0.547 nan 8.190 nan 0.000 0.433 32 I N 0.893 121.233 120.570 -0.384 0.000 2.562 32 I HA 0.639 4.809 4.170 -0.000 0.000 0.301 32 I C -0.547 175.390 176.117 -0.301 0.000 1.003 32 I CA -0.687 60.465 61.300 -0.247 0.000 1.127 32 I CB 1.994 39.905 38.000 -0.149 0.000 1.304 32 I HN 0.487 nan 8.210 nan 0.000 0.446 33 H N 4.170 123.161 119.070 -0.132 0.000 2.504 33 H HA 0.531 5.087 4.556 -0.000 0.000 0.322 33 H C -0.846 174.454 175.328 -0.048 0.000 1.055 33 H CA -0.454 55.538 56.048 -0.094 0.000 1.231 33 H CB 2.712 32.416 29.762 -0.097 0.000 1.417 33 H HN 0.486 nan 8.280 nan 0.000 0.472 34 V N 3.545 123.480 119.914 0.036 0.000 2.769 34 V HA 0.271 4.391 4.120 -0.000 0.000 0.312 34 V C -0.159 175.966 176.094 0.051 0.000 1.061 34 V CA -0.320 62.012 62.300 0.053 0.000 0.931 34 V CB 2.391 34.261 31.823 0.079 0.000 1.010 34 V HN 0.766 nan 8.190 nan 0.000 0.433 35 K N 2.955 123.380 120.400 0.042 0.000 2.737 35 K HA 0.369 4.689 4.320 -0.000 0.000 0.222 35 K C 0.865 177.492 176.600 0.045 0.000 1.609 35 K CA 1.007 57.320 56.287 0.043 0.000 0.976 35 K CB 0.025 32.550 32.500 0.042 0.000 1.947 35 K HN 0.688 nan 8.250 nan 0.000 0.433 36 D N -0.505 119.911 120.400 0.028 0.000 2.929 36 D HA 0.143 4.783 4.640 -0.000 0.000 0.291 36 D C -0.086 176.226 176.300 0.019 0.000 1.086 36 D CA 0.336 54.362 54.000 0.043 0.000 0.971 36 D CB 0.277 41.133 40.800 0.092 0.000 1.275 36 D HN 0.401 nan 8.370 nan 0.000 0.469 37 N N -0.273 118.391 118.700 -0.059 0.000 2.538 37 N HA 0.270 5.010 4.740 -0.000 0.000 0.292 37 N C -0.433 175.070 175.510 -0.012 0.000 1.262 37 N CA -0.737 52.277 53.050 -0.060 0.000 0.976 37 N CB 0.976 39.340 38.487 -0.205 0.000 1.161 37 N HN -0.184 nan 8.380 nan 0.000 0.598 38 I N 1.335 121.929 120.570 0.039 0.000 2.337 38 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 38 I C 0.913 177.073 176.117 0.071 0.000 1.046 38 I CA -0.301 61.047 61.300 0.080 0.000 1.324 38 I CB 1.088 39.170 38.000 0.138 0.000 1.409 38 I HN 0.681 nan 8.210 nan 0.000 0.494 39 K N 3.967 124.404 120.400 0.062 0.000 2.116 39 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 39 K C 0.637 177.269 176.600 0.053 0.000 1.052 39 K CA 0.631 56.955 56.287 0.062 0.000 0.952 39 K CB 0.042 32.558 32.500 0.028 0.000 0.729 39 K HN 0.768 nan 8.250 nan 0.000 0.446 40 S N -0.961 114.764 115.700 0.042 0.000 2.587 40 S HA 0.621 5.091 4.470 -0.000 0.000 0.269 40 S C -1.052 173.522 174.600 -0.044 0.000 1.154 40 S CA -1.059 57.130 58.200 -0.020 0.000 0.824 40 S CB 1.429 64.561 63.200 -0.113 0.000 1.118 40 S HN 0.104 nan 8.310 nan 0.000 0.462 41 I N 1.340 121.822 120.570 -0.148 0.000 2.894 41 I HA 0.797 4.967 4.170 -0.000 0.000 0.302 41 I C -0.957 174.823 176.117 -0.560 0.000 1.188 41 I CA -0.132 60.975 61.300 -0.322 0.000 1.014 41 I CB 2.145 40.012 38.000 -0.223 0.000 1.242 41 I HN 1.233 nan 8.210 nan 0.000 0.430 42 S N 4.322 119.503 115.700 -0.865 0.000 2.625 42 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 42 S C -1.362 172.479 174.600 -1.265 0.000 1.161 42 S CA -0.609 57.018 58.200 -0.954 0.000 0.820 42 S CB 1.783 64.633 63.200 -0.583 0.000 1.137 42 S HN 0.461 nan 8.310 nan 0.000 0.470 43 F N -0.037 119.696 119.950 -0.361 0.000 2.664 43 F HA 0.800 5.327 4.527 -0.000 0.000 0.317 43 F C -0.161 175.479 175.800 -0.266 0.000 1.108 43 F CA -0.830 56.993 58.000 -0.296 0.000 0.957 43 F CB 2.090 40.967 39.000 -0.205 0.000 1.365 43 F HN 0.788 nan 8.300 nan 0.000 0.475 44 K N 1.060 121.535 120.400 0.124 0.000 2.525 44 K HA 0.355 4.675 4.320 -0.000 0.000 0.254 44 K C -2.022 174.685 176.600 0.179 0.000 0.934 44 K CA -0.715 55.628 56.287 0.094 0.000 0.802 44 K CB 1.905 34.406 32.500 0.002 0.000 1.295 44 K HN 0.736 nan 8.250 nan 0.000 0.433 45 D N 2.083 122.607 120.400 0.206 0.000 2.437 45 D HA 0.291 4.931 4.640 -0.000 0.000 0.259 45 D C 0.827 177.163 176.300 0.060 0.000 1.118 45 D CA -0.400 53.691 54.000 0.151 0.000 1.017 45 D CB 1.108 42.030 40.800 0.204 0.000 1.120 45 D HN 0.429 nan 8.370 nan 0.000 0.541 46 A N -0.065 122.748 122.820 -0.013 0.000 2.070 46 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 46 A C 1.923 179.463 177.584 -0.073 0.000 1.159 46 A CA 1.910 53.924 52.037 -0.038 0.000 0.656 46 A CB -1.056 17.881 19.000 -0.105 0.000 0.800 46 A HN 0.625 nan 8.150 nan 0.000 0.453 47 S N -2.130 113.496 115.700 -0.123 0.000 2.562 47 S HA 0.356 4.826 4.470 -0.000 0.000 0.221 47 S C 1.442 176.024 174.600 -0.030 0.000 0.975 47 S CA 1.105 59.207 58.200 -0.164 0.000 0.918 47 S CB -0.253 62.807 63.200 -0.234 0.000 0.772 47 S HN 1.876 nan 8.310 nan 0.000 0.531 48 G N 0.679 109.486 108.800 0.012 0.000 2.175 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 48 G C -0.491 174.435 174.900 0.044 0.000 0.982 48 G CA -0.017 45.095 45.100 0.020 0.000 0.641 48 G HN 0.566 nan 8.290 nan 0.000 0.527 49 D N 0.885 121.341 120.400 0.093 0.000 2.382 49 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 49 D C 1.197 177.568 176.300 0.120 0.000 1.120 49 D CA 0.481 54.557 54.000 0.126 0.000 0.890 49 D CB 1.004 41.929 40.800 0.207 0.000 1.201 49 D HN 0.791 nan 8.370 nan 0.000 0.433 50 I N -2.111 118.490 120.570 0.052 0.000 2.797 50 I HA 0.412 4.582 4.170 -0.000 0.000 0.307 50 I C 0.954 176.973 176.117 -0.164 0.000 1.033 50 I CA -0.793 60.465 61.300 -0.071 0.000 1.071 50 I CB 2.092 40.024 38.000 -0.114 0.000 1.255 50 I HN 0.206 nan 8.210 nan 0.000 0.445 51 S N 1.893 117.308 115.700 -0.475 0.000 2.503 51 S HA 0.460 4.930 4.470 -0.000 0.000 0.217 51 S C 1.011 175.359 174.600 -0.420 0.000 0.999 51 S CA 0.146 57.953 58.200 -0.654 0.000 0.914 51 S CB -0.639 61.971 63.200 -0.983 0.000 0.782 51 S HN 1.887 nan 8.310 nan 0.000 0.520 52 G N 0.303 108.837 108.800 -0.443 0.000 2.755 52 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 52 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 52 G C -0.546 173.778 174.900 -0.961 0.000 1.427 52 G CA -0.471 44.290 45.100 -0.566 0.000 0.873 52 G HN 0.459 nan 8.290 nan 0.000 0.580 53 T N 1.405 115.467 114.554 -0.820 0.000 2.799 53 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 53 T C -0.138 174.024 174.700 -0.896 0.000 0.973 53 T CA 0.149 61.791 62.100 -0.764 0.000 1.035 53 T CB 0.516 69.112 68.868 -0.453 0.000 0.932 53 T HN 0.467 nan 8.240 nan 0.000 0.469 54 F N 2.097 121.742 119.950 -0.509 0.000 2.411 54 F HA 0.611 5.138 4.527 -0.000 0.000 0.352 54 F C 1.201 176.800 175.800 -0.335 0.000 1.123 54 F CA -0.347 57.298 58.000 -0.592 0.000 1.044 54 F CB 1.164 39.364 39.000 -1.334 0.000 1.135 54 F HN 0.937 nan 8.300 nan 0.000 0.461 55 G N 1.264 110.034 108.800 -0.050 0.000 2.725 55 G HA2 0.319 4.279 3.960 -0.000 0.000 0.220 55 G HA3 0.319 4.279 3.960 -0.000 0.000 0.220 55 G C 0.398 175.232 174.900 -0.109 0.000 1.357 55 G CA -0.162 44.927 45.100 -0.018 0.000 0.866 55 G HN 1.863 nan 8.290 nan 0.000 0.548 56 G N -1.463 107.268 108.800 -0.114 0.000 2.212 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.255 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.255 56 G C 0.668 175.433 174.900 -0.225 0.000 1.062 56 G CA 1.289 46.279 45.100 -0.183 0.000 0.815 56 G HN 1.194 nan 8.290 nan 0.000 0.497 57 K N -0.105 120.143 120.400 -0.252 0.000 2.358 57 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 57 K C 0.666 176.955 176.600 -0.518 0.000 1.030 57 K CA 0.226 56.342 56.287 -0.285 0.000 1.097 57 K CB 0.585 33.012 32.500 -0.121 0.000 0.862 57 K HN 0.524 nan 8.250 nan 0.000 0.534 58 D N 2.096 122.105 120.400 -0.652 0.000 2.232 58 D HA -0.036 4.604 4.640 -0.000 0.000 0.242 58 D C -1.299 174.753 176.300 -0.413 0.000 1.330 58 D CA -0.778 52.766 54.000 -0.760 0.000 0.954 58 D CB 0.010 40.524 40.800 -0.477 0.000 1.202 58 D HN 0.004 nan 8.370 nan 0.000 0.530 59 P HA 0.153 nan 4.420 nan 0.000 0.298 59 P C -0.301 176.913 177.300 -0.143 0.000 1.310 59 P CA -0.024 62.940 63.100 -0.227 0.000 0.991 59 P CB 0.991 32.584 31.700 -0.177 0.000 1.512 60 R N 1.418 121.837 120.500 -0.135 0.000 2.438 60 R HA 0.289 4.629 4.340 -0.000 0.000 0.287 60 R C 0.023 176.287 176.300 -0.059 0.000 1.077 60 R CA 0.153 56.217 56.100 -0.060 0.000 1.034 60 R CB 0.571 30.867 30.300 -0.007 0.000 0.993 60 R HN -0.011 nan 8.270 nan 0.000 0.459 61 E N 3.321 123.498 120.200 -0.039 0.000 2.255 61 E HA 0.163 4.513 4.350 -0.000 0.000 0.245 61 E C -0.535 176.055 176.600 -0.016 0.000 0.909 61 E CA -0.364 56.013 56.400 -0.039 0.000 0.747 61 E CB 0.972 30.645 29.700 -0.045 0.000 1.215 61 E HN 0.816 nan 8.360 nan 0.000 0.424 62 N N 1.545 120.241 118.700 -0.006 0.000 3.454 62 N HA -0.149 4.591 4.740 -0.000 0.000 0.374 62 N C 0.709 176.234 175.510 0.025 0.000 1.065 62 N CA 0.456 53.514 53.050 0.013 0.000 0.779 62 N CB 0.195 38.696 38.487 0.022 0.000 3.151 62 N HN 0.149 nan 8.380 nan 0.000 0.459 63 E N -0.051 120.182 120.200 0.055 0.000 3.681 63 E HA -0.586 3.764 4.350 -0.000 0.000 0.444 63 E C 0.677 177.300 176.600 0.038 0.000 1.570 63 E CA 3.649 60.094 56.400 0.074 0.000 1.415 63 E CB -0.869 28.891 29.700 0.099 0.000 1.310 63 E HN 0.811 nan 8.360 nan 0.000 0.346 64 K N -1.050 119.352 120.400 0.004 0.000 8.940 64 K HA -0.361 3.959 4.320 -0.000 0.000 0.489 64 K C 0.395 177.003 176.600 0.013 0.000 0.452 64 K CA 3.385 59.657 56.287 -0.025 0.000 1.842 64 K CB -1.626 30.864 32.500 -0.017 0.000 0.915 64 K HN 1.349 nan 8.250 nan 0.000 1.015 65 G N 0.594 109.426 108.800 0.053 0.000 2.722 65 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 65 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 65 G C -1.025 173.950 174.900 0.125 0.000 1.282 65 G CA -0.061 45.093 45.100 0.089 0.000 0.817 65 G HN 0.491 nan 8.290 nan 0.000 0.605 66 D N 0.867 121.299 120.400 0.053 0.000 2.302 66 D HA 0.319 4.959 4.640 -0.000 0.000 0.248 66 D C 0.642 176.860 176.300 -0.136 0.000 1.094 66 D CA -0.029 53.968 54.000 -0.006 0.000 0.897 66 D CB 1.732 42.529 40.800 -0.005 0.000 1.200 66 D HN 0.594 nan 8.370 nan 0.000 0.429 67 E N 1.497 121.553 120.200 -0.240 0.000 2.223 67 E HA 0.119 4.469 4.350 -0.000 0.000 0.282 67 E C -0.903 175.502 176.600 -0.326 0.000 1.046 67 E CA -0.354 55.748 56.400 -0.497 0.000 0.857 67 E CB 0.524 29.962 29.700 -0.438 0.000 1.055 67 E HN 0.073 nan 8.360 nan 0.000 0.409 68 K N 3.453 123.624 120.400 -0.381 0.000 2.358 68 K HA 0.311 4.631 4.320 -0.000 0.000 0.260 68 K C -0.984 175.367 176.600 -0.415 0.000 0.956 68 K CA -0.517 55.559 56.287 -0.352 0.000 0.834 68 K CB 1.478 33.717 32.500 -0.434 0.000 1.102 68 K HN 0.242 nan 8.250 nan 0.000 0.431 69 K N 3.357 123.561 120.400 -0.328 0.000 2.206 69 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 69 K C -0.548 175.851 176.600 -0.333 0.000 0.967 69 K CA -0.572 55.522 56.287 -0.322 0.000 0.844 69 K CB 1.399 33.757 32.500 -0.237 0.000 1.099 69 K HN 0.441 nan 8.250 nan 0.000 0.441 70 I N 3.015 123.350 120.570 -0.393 0.000 2.382 70 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 70 I C -0.252 175.627 176.117 -0.397 0.000 1.002 70 I CA -0.739 60.307 61.300 -0.423 0.000 1.135 70 I CB 1.639 39.357 38.000 -0.471 0.000 1.288 70 I HN 0.382 nan 8.210 nan 0.000 0.448 71 K N 7.013 127.158 120.400 -0.425 0.000 2.201 71 K HA 0.513 4.833 4.320 -0.000 0.000 0.278 71 K C -0.954 175.409 176.600 -0.396 0.000 1.027 71 K CA -0.541 55.515 56.287 -0.385 0.000 0.909 71 K CB 0.949 33.218 32.500 -0.385 0.000 1.062 71 K HN 0.445 nan 8.250 nan 0.000 0.465 72 I N 5.319 125.754 120.570 -0.224 0.000 2.355 72 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 72 I C 0.127 176.228 176.117 -0.027 0.000 0.999 72 I CA -0.564 60.734 61.300 -0.003 0.000 1.163 72 I CB 1.230 39.323 38.000 0.155 0.000 1.316 72 I HN 0.677 nan 8.210 nan 0.000 0.454 73 H N 5.382 124.574 119.070 0.203 0.000 2.966 73 H HA 0.009 4.565 4.556 -0.000 0.000 0.217 73 H C 0.200 175.665 175.328 0.228 0.000 1.906 73 H CA -0.235 55.922 56.048 0.182 0.000 1.351 73 H CB 0.163 30.003 29.762 0.130 0.000 1.722 73 H HN 0.603 nan 8.280 nan 0.000 0.562 74 W N 4.538 125.930 121.300 0.152 0.000 2.193 74 W HA 0.020 4.680 4.660 0.000 0.000 0.338 74 W C -1.615 174.980 176.519 0.127 0.000 1.310 74 W CA -1.242 56.194 57.345 0.153 0.000 1.243 74 W CB 0.850 30.387 29.460 0.129 0.000 1.165 74 W HN 0.312 nan 8.180 nan 0.000 0.566 75 P HA -0.068 nan 4.420 nan 0.000 0.245 75 P C 1.475 178.523 177.300 -0.419 0.000 1.203 75 P CA 1.223 63.607 63.100 -1.193 0.000 0.792 75 P CB 0.023 30.967 31.700 -1.260 0.000 0.997 76 T N -2.992 111.482 114.554 -0.133 0.000 2.915 76 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 76 T C 0.787 175.540 174.700 0.088 0.000 1.071 76 T CA 0.559 62.651 62.100 -0.014 0.000 1.132 76 T CB -0.136 68.733 68.868 0.001 0.000 0.878 76 T HN 0.193 nan 8.240 nan 0.000 0.479 77 E N 0.437 120.737 120.200 0.166 0.000 2.195 77 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 77 E C -1.509 175.302 176.600 0.350 0.000 0.923 77 E CA -1.308 55.203 56.400 0.185 0.000 0.790 77 E CB 1.221 31.079 29.700 0.263 0.000 1.155 77 E HN 0.577 nan 8.360 nan 0.000 0.402 78 Y N 1.269 121.738 120.300 0.283 0.000 2.553 78 Y HA 0.442 4.992 4.550 -0.000 0.000 0.347 78 Y C -1.246 174.826 175.900 0.286 0.000 1.019 78 Y CA -1.346 56.974 58.100 0.367 0.000 1.032 78 Y CB 0.755 39.475 38.460 0.433 0.000 1.284 78 Y HN 0.361 nan 8.280 nan 0.000 0.466 79 L N 3.962 125.432 121.223 0.411 0.000 2.410 79 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 79 L C 0.745 177.823 176.870 0.346 0.000 1.152 79 L CA 0.178 55.217 54.840 0.332 0.000 0.855 79 L CB 1.255 43.526 42.059 0.353 0.000 1.129 79 L HN 1.084 nan 8.230 nan 0.000 0.463 80 K N 1.471 122.013 120.400 0.237 0.000 2.464 80 K HA 0.248 4.568 4.320 -0.000 0.000 0.206 80 K C 0.266 176.965 176.600 0.165 0.000 1.186 80 K CA -0.288 56.138 56.287 0.231 0.000 0.990 80 K CB 0.915 33.517 32.500 0.169 0.000 1.003 80 K HN 0.431 nan 8.250 nan 0.000 0.562 81 S N -0.101 115.703 115.700 0.173 0.000 2.643 81 S HA 0.519 4.989 4.470 -0.000 0.000 0.266 81 S C -1.867 172.852 174.600 0.198 0.000 1.130 81 S CA -0.815 57.479 58.200 0.157 0.000 0.817 81 S CB 0.774 64.033 63.200 0.099 0.000 1.107 81 S HN 0.388 nan 8.310 nan 0.000 0.471 82 I N 0.074 120.740 120.570 0.160 0.000 3.074 82 I HA 0.953 5.123 4.170 -0.000 0.000 0.310 82 I C -0.503 175.579 176.117 -0.058 0.000 1.153 82 I CA -0.706 60.658 61.300 0.107 0.000 0.993 82 I CB 2.066 40.215 38.000 0.247 0.000 1.237 82 I HN 0.753 nan 8.210 nan 0.000 0.443 83 S N 1.560 117.117 115.700 -0.238 0.000 2.720 83 S HA 1.057 5.527 4.470 -0.000 0.000 0.287 83 S C -0.352 173.763 174.600 -0.808 0.000 1.168 83 S CA -0.162 57.696 58.200 -0.570 0.000 0.832 83 S CB 1.548 64.497 63.200 -0.419 0.000 1.166 83 S HN 1.900 nan 8.310 nan 0.000 0.493 84 G N 0.102 108.153 108.800 -1.248 0.000 2.368 84 G HA2 0.519 4.479 3.960 -0.000 0.000 0.269 84 G HA3 0.519 4.479 3.960 -0.000 0.000 0.269 84 G C -0.919 173.489 174.900 -0.819 0.000 1.291 84 G CA 0.061 44.665 45.100 -0.826 0.000 0.903 84 G HN 2.112 nan 8.290 nan 0.000 0.483 85 S N -1.328 114.270 115.700 -0.169 0.000 2.570 85 S HA 0.853 5.323 4.470 -0.000 0.000 0.270 85 S C -1.099 173.678 174.600 0.294 0.000 1.149 85 S CA -0.362 57.853 58.200 0.026 0.000 0.837 85 S CB 1.767 64.903 63.200 -0.107 0.000 1.124 85 S HN 2.076 nan 8.310 nan 0.000 0.465 86 Y N -0.874 119.578 120.300 0.253 0.000 2.576 86 Y HA 0.999 5.549 4.550 -0.000 0.000 0.346 86 Y C 0.152 176.131 175.900 0.133 0.000 1.018 86 Y CA -0.531 57.688 58.100 0.198 0.000 1.050 86 Y CB 1.264 39.852 38.460 0.213 0.000 1.280 86 Y HN 1.339 nan 8.280 nan 0.000 0.474 87 G N 0.490 109.444 108.800 0.257 0.000 2.313 87 G HA2 0.233 4.193 3.960 -0.000 0.000 0.296 87 G HA3 0.233 4.193 3.960 -0.000 0.000 0.296 87 G C -2.229 172.757 174.900 0.143 0.000 1.356 87 G CA -1.141 44.050 45.100 0.153 0.000 0.833 87 G HN 0.848 nan 8.290 nan 0.000 0.552 88 D N -1.068 119.394 120.400 0.105 0.000 2.443 88 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 88 D C -0.899 175.471 176.300 0.117 0.000 1.136 88 D CA 0.758 54.809 54.000 0.086 0.000 0.879 88 D CB 0.475 41.302 40.800 0.045 0.000 1.195 88 D HN 0.514 nan 8.370 nan 0.000 0.443 89 Y N 3.159 123.409 120.300 -0.084 0.000 2.330 89 Y HA 0.218 4.768 4.550 0.000 0.000 0.324 89 Y C -0.537 175.271 175.900 -0.153 0.000 1.093 89 Y CA -0.929 57.081 58.100 -0.151 0.000 1.103 89 Y CB 0.729 39.019 38.460 -0.283 0.000 1.183 89 Y HN 0.510 nan 8.280 nan 0.000 0.433 90 N N 3.968 122.306 118.700 -0.603 0.000 2.714 90 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 90 N C 0.941 176.381 175.510 -0.117 0.000 1.117 90 N CA 2.119 54.959 53.050 -0.350 0.000 0.719 90 N CB -1.188 37.129 38.487 -0.283 0.000 1.081 90 N HN 1.514 nan 8.380 nan 0.000 0.557 91 G N -3.354 105.396 108.800 -0.083 0.000 2.217 91 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 91 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 91 G C -0.018 174.891 174.900 0.015 0.000 0.990 91 G CA 0.256 45.344 45.100 -0.020 0.000 0.627 91 G HN 0.563 nan 8.290 nan 0.000 0.522 92 V N 2.302 122.231 119.914 0.025 0.000 2.394 92 V HA 0.513 4.633 4.120 -0.000 0.000 0.282 92 V C 1.065 177.202 176.094 0.072 0.000 1.031 92 V CA -0.763 61.575 62.300 0.063 0.000 0.881 92 V CB 1.824 33.718 31.823 0.117 0.000 0.982 92 V HN 0.343 nan 8.190 nan 0.000 0.451 93 L N 6.798 128.074 121.223 0.089 0.000 2.530 93 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 93 L C -0.092 176.857 176.870 0.131 0.000 1.141 93 L CA 0.408 55.322 54.840 0.122 0.000 0.905 93 L CB 0.739 42.868 42.059 0.117 0.000 1.202 93 L HN 0.733 nan 8.230 nan 0.000 0.473 94 V N 3.667 123.674 119.914 0.155 0.000 3.167 94 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 94 V C -0.091 176.135 176.094 0.220 0.000 1.207 94 V CA -1.213 61.182 62.300 0.158 0.000 1.059 94 V CB 2.218 34.088 31.823 0.079 0.000 1.079 94 V HN 0.337 nan 8.190 nan 0.000 0.446 95 I N 1.645 122.349 120.570 0.223 0.000 2.496 95 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 95 I C 1.250 177.483 176.117 0.194 0.000 1.080 95 I CA 0.473 61.937 61.300 0.273 0.000 1.404 95 I CB 0.990 39.163 38.000 0.288 0.000 1.403 95 I HN 0.816 nan 8.210 nan 0.000 0.539 96 R N 3.038 123.655 120.500 0.195 0.000 2.221 96 R HA 0.111 4.451 4.340 -0.000 0.000 0.195 96 R C 0.083 176.441 176.300 0.096 0.000 0.956 96 R CA 0.325 56.493 56.100 0.113 0.000 1.064 96 R CB 0.463 30.818 30.300 0.091 0.000 1.049 96 R HN 0.798 nan 8.270 nan 0.000 0.534 97 S N -0.318 115.443 115.700 0.102 0.000 2.537 97 S HA 0.576 5.046 4.470 -0.000 0.000 0.270 97 S C -1.014 173.606 174.600 0.033 0.000 1.142 97 S CA -0.962 57.274 58.200 0.060 0.000 0.870 97 S CB 1.946 65.141 63.200 -0.008 0.000 1.112 97 S HN 0.007 nan 8.310 nan 0.000 0.466 98 L N 1.494 122.730 121.223 0.021 0.000 2.422 98 L HA 0.734 5.074 4.340 -0.000 0.000 0.264 98 L C -0.737 176.006 176.870 -0.211 0.000 0.984 98 L CA -0.501 54.264 54.840 -0.124 0.000 0.819 98 L CB 2.605 44.604 42.059 -0.100 0.000 1.330 98 L HN 0.832 nan 8.230 nan 0.000 0.410 99 S N 1.349 116.804 115.700 -0.409 0.000 2.548 99 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 99 S C -1.179 173.166 174.600 -0.425 0.000 1.098 99 S CA -0.464 57.556 58.200 -0.300 0.000 0.930 99 S CB 1.631 64.717 63.200 -0.189 0.000 1.070 99 S HN 0.273 nan 8.310 nan 0.000 0.480 100 F N 1.846 121.970 119.950 0.289 0.000 2.467 100 F HA 0.584 5.111 4.527 -0.000 0.000 0.336 100 F C -0.038 175.909 175.800 0.245 0.000 1.123 100 F CA -0.736 57.460 58.000 0.326 0.000 0.964 100 F CB 0.972 40.228 39.000 0.426 0.000 1.136 100 F HN 0.279 nan 8.300 nan 0.000 0.447 101 I N 2.967 123.729 120.570 0.320 0.000 2.378 101 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 101 I C 0.136 176.338 176.117 0.141 0.000 0.992 101 I CA -0.502 60.887 61.300 0.147 0.000 1.154 101 I CB 1.928 39.965 38.000 0.062 0.000 1.315 101 I HN 0.675 nan 8.210 nan 0.000 0.448 102 T N 0.756 115.340 114.554 0.050 0.000 2.870 102 T HA 0.209 4.559 4.350 -0.000 0.000 0.277 102 T C 1.018 175.612 174.700 -0.177 0.000 1.000 102 T CA -0.802 61.283 62.100 -0.024 0.000 0.982 102 T CB 1.139 70.044 68.868 0.062 0.000 1.249 102 T HN 0.626 nan 8.240 nan 0.000 0.589 103 N N 0.221 118.670 118.700 -0.418 0.000 2.573 103 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 103 N C 1.228 176.627 175.510 -0.186 0.000 1.107 103 N CA 0.766 53.592 53.050 -0.373 0.000 0.918 103 N CB -0.541 37.569 38.487 -0.628 0.000 0.966 103 N HN 0.698 nan 8.380 nan 0.000 0.448 104 L N -2.086 119.051 121.223 -0.144 0.000 2.730 104 L HA 0.275 4.615 4.340 -0.000 0.000 0.236 104 L C 0.820 177.619 176.870 -0.119 0.000 1.061 104 L CA 0.223 55.004 54.840 -0.098 0.000 0.898 104 L CB 0.467 42.493 42.059 -0.055 0.000 1.270 104 L HN 0.152 nan 8.230 nan 0.000 0.500 105 T N -1.509 112.941 114.554 -0.172 0.000 2.661 105 T HA 0.366 4.716 4.350 -0.000 0.000 0.305 105 T C -1.419 173.087 174.700 -0.323 0.000 1.441 105 T CA -0.234 61.715 62.100 -0.253 0.000 0.999 105 T CB 2.036 70.709 68.868 -0.325 0.000 1.650 105 T HN -0.129 nan 8.240 nan 0.000 0.489 106 T N 1.967 116.309 114.554 -0.353 0.000 2.841 106 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 106 T C -1.575 172.927 174.700 -0.329 0.000 1.000 106 T CA -0.220 61.729 62.100 -0.252 0.000 0.977 106 T CB 0.583 69.368 68.868 -0.139 0.000 0.979 106 T HN 0.441 nan 8.240 nan 0.000 0.446 107 Y N 1.605 122.010 120.300 0.175 0.000 2.331 107 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 107 Y C 1.022 176.992 175.900 0.116 0.000 0.976 107 Y CA -0.031 58.209 58.100 0.233 0.000 1.137 107 Y CB 1.685 40.421 38.460 0.460 0.000 1.172 107 Y HN 1.093 nan 8.280 nan 0.000 0.478 108 G N 3.231 111.899 108.800 -0.220 0.000 2.318 108 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.367 108 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.367 108 G C -3.118 171.529 174.900 -0.422 0.000 1.260 108 G CA -1.468 43.171 45.100 -0.768 0.000 1.055 108 G HN 0.434 nan 8.290 nan 0.000 0.484 109 P HA 0.670 nan 4.420 nan 0.000 0.274 109 P C -0.913 176.108 177.300 -0.465 0.000 1.231 109 P CA -0.209 62.693 63.100 -0.330 0.000 0.790 109 P CB 0.318 31.902 31.700 -0.194 0.000 0.951 110 F N 0.434 120.392 119.950 0.014 0.000 2.495 110 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 110 F C 1.163 176.977 175.800 0.023 0.000 1.103 110 F CA 0.348 58.374 58.000 0.044 0.000 0.949 110 F CB 1.926 40.986 39.000 0.101 0.000 1.142 110 F HN 0.699 nan 8.300 nan 0.000 0.457 111 G N 1.050 109.966 108.800 0.192 0.000 2.500 111 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 111 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 111 G C -1.070 173.865 174.900 0.058 0.000 1.283 111 G CA -0.707 44.461 45.100 0.114 0.000 0.960 111 G HN 0.750 nan 8.290 nan 0.000 0.528 112 S N -0.447 115.278 115.700 0.042 0.000 2.499 112 S HA 0.591 5.061 4.470 -0.000 0.000 0.279 112 S C 1.634 176.232 174.600 -0.003 0.000 1.219 112 S CA 0.746 58.959 58.200 0.021 0.000 1.062 112 S CB 0.904 64.122 63.200 0.031 0.000 0.978 112 S HN 1.480 nan 8.310 nan 0.000 0.489 113 T N 1.438 115.979 114.554 -0.021 0.000 3.081 113 T HA 0.166 4.516 4.350 -0.000 0.000 0.255 113 T C 0.489 175.166 174.700 -0.039 0.000 1.113 113 T CA -0.115 61.959 62.100 -0.044 0.000 1.082 113 T CB -0.001 68.834 68.868 -0.056 0.000 0.939 113 T HN 0.401 nan 8.240 nan 0.000 0.506 114 S N 0.726 116.413 115.700 -0.021 0.000 2.549 114 S HA 0.601 5.071 4.470 -0.000 0.000 0.297 114 S C 0.768 175.362 174.600 -0.011 0.000 1.115 114 S CA -0.363 57.826 58.200 -0.018 0.000 1.059 114 S CB 1.274 64.469 63.200 -0.010 0.000 1.046 114 S HN 0.770 nan 8.310 nan 0.000 0.506 115 G N 1.068 109.858 108.800 -0.017 0.000 2.417 115 G HA2 0.253 4.213 3.960 -0.000 0.000 0.291 115 G HA3 0.253 4.213 3.960 -0.000 0.000 0.291 115 G C 0.057 174.948 174.900 -0.016 0.000 1.094 115 G CA -0.230 44.864 45.100 -0.010 0.000 1.146 115 G HN 1.200 nan 8.290 nan 0.000 0.519 116 G N -0.877 107.895 108.800 -0.046 0.000 2.576 116 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 116 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 116 G C -1.168 173.633 174.900 -0.164 0.000 1.442 116 G CA -0.637 44.411 45.100 -0.087 0.000 0.792 116 G HN 0.259 nan 8.290 nan 0.000 0.491 117 E N 0.872 120.875 120.200 -0.328 0.000 2.130 117 E HA 0.405 4.755 4.350 -0.000 0.000 0.284 117 E C 0.468 176.737 176.600 -0.552 0.000 1.018 117 E CA -0.138 56.000 56.400 -0.437 0.000 0.817 117 E CB 1.458 30.850 29.700 -0.513 0.000 1.078 117 E HN 0.583 nan 8.360 nan 0.000 0.396 118 S N 3.265 118.814 115.700 -0.252 0.000 2.632 118 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 118 S C -0.184 174.399 174.600 -0.028 0.000 1.260 118 S CA -0.688 57.399 58.200 -0.189 0.000 1.010 118 S CB 0.515 63.605 63.200 -0.184 0.000 0.965 118 S HN 0.375 nan 8.310 nan 0.000 0.534 119 F N -0.690 119.176 119.950 -0.140 0.000 2.599 119 F HA 0.874 5.401 4.527 -0.000 0.000 0.311 119 F C -0.465 175.147 175.800 -0.312 0.000 1.076 119 F CA -0.725 57.140 58.000 -0.225 0.000 0.937 119 F CB 1.478 40.181 39.000 -0.494 0.000 1.282 119 F HN 0.875 nan 8.300 nan 0.000 0.460 120 S N 1.578 117.188 115.700 -0.151 0.000 2.638 120 S HA 0.861 5.331 4.470 -0.000 0.000 0.274 120 S C -1.454 173.128 174.600 -0.030 0.000 1.157 120 S CA -0.937 57.159 58.200 -0.173 0.000 0.826 120 S CB 1.861 64.986 63.200 -0.125 0.000 1.139 120 S HN 0.786 nan 8.310 nan 0.000 0.474 121 I N 1.339 121.919 120.570 0.017 0.000 2.447 121 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 121 I C -2.510 173.699 176.117 0.154 0.000 1.023 121 I CA -2.172 59.236 61.300 0.181 0.000 1.083 121 I CB 2.461 40.609 38.000 0.246 0.000 1.245 121 I HN 0.486 nan 8.210 nan 0.000 0.434 122 P HA 0.282 nan 4.420 nan 0.000 0.218 122 P C -0.337 176.946 177.300 -0.029 0.000 1.793 122 P CA 0.159 63.260 63.100 0.001 0.000 0.941 122 P CB 0.180 31.782 31.700 -0.163 0.000 1.919 123 I N 0.270 120.819 120.570 -0.035 0.000 2.577 123 I HA 0.705 4.875 4.170 -0.000 0.000 0.305 123 I C -0.763 175.211 176.117 -0.239 0.000 0.986 123 I CA -0.867 60.273 61.300 -0.266 0.000 1.189 123 I CB 1.853 39.740 38.000 -0.188 0.000 1.355 123 I HN 0.127 nan 8.210 nan 0.000 0.476 124 A N 3.763 126.397 122.820 -0.310 0.000 2.594 124 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 124 A C -0.386 177.110 177.584 -0.148 0.000 1.105 124 A CA -0.277 51.651 52.037 -0.182 0.000 0.694 124 A CB 1.250 20.144 19.000 -0.177 0.000 1.291 124 A HN 0.784 nan 8.150 nan 0.000 0.410 125 D N -0.364 120.004 120.400 -0.054 0.000 2.981 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 125 D C 0.309 176.604 176.300 -0.008 0.000 1.151 125 D CA 1.783 55.774 54.000 -0.015 0.000 0.827 125 D CB -1.338 39.445 40.800 -0.029 0.000 1.101 125 D HN 1.020 nan 8.370 nan 0.000 0.426 126 S N -1.803 113.906 115.700 0.016 0.000 2.593 126 S HA 0.809 5.279 4.470 -0.000 0.000 0.297 126 S C -0.079 174.604 174.600 0.138 0.000 1.112 126 S CA -0.803 57.420 58.200 0.039 0.000 1.043 126 S CB 2.846 66.052 63.200 0.010 0.000 1.054 126 S HN 0.031 nan 8.310 nan 0.000 0.516 127 V N 1.648 121.622 119.914 0.099 0.000 2.604 127 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 127 V C -0.366 175.798 176.094 0.117 0.000 1.043 127 V CA -0.927 61.468 62.300 0.158 0.000 0.888 127 V CB 1.802 33.642 31.823 0.029 0.000 0.995 127 V HN 0.835 nan 8.190 nan 0.000 0.429 128 V N 5.142 125.139 119.914 0.138 0.000 2.427 128 V HA 0.154 4.273 4.120 -0.000 0.000 0.268 128 V C 0.864 176.960 176.094 0.004 0.000 1.046 128 V CA 0.284 62.598 62.300 0.024 0.000 0.970 128 V CB 1.310 33.115 31.823 -0.030 0.000 1.001 128 V HN 0.852 nan 8.190 nan 0.000 0.476 129 V N 1.919 121.820 119.914 -0.022 0.000 3.528 129 V HA 0.811 4.931 4.120 -0.000 0.000 0.294 129 V C 0.604 176.664 176.094 -0.056 0.000 1.404 129 V CA 0.622 62.895 62.300 -0.046 0.000 1.065 129 V CB 0.034 31.820 31.823 -0.061 0.000 0.904 129 V HN 0.952 nan 8.190 nan 0.000 0.435 130 G N -0.507 108.276 108.800 -0.029 0.000 2.356 130 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 130 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 130 G C -1.900 172.959 174.900 -0.070 0.000 1.423 130 G CA -0.629 44.527 45.100 0.093 0.000 0.806 130 G HN 0.056 nan 8.290 nan 0.000 0.527 131 F N -0.368 119.678 119.950 0.160 0.000 2.631 131 F HA 0.837 5.364 4.527 -0.000 0.000 0.328 131 F C 0.492 176.230 175.800 -0.103 0.000 1.067 131 F CA -0.458 57.531 58.000 -0.020 0.000 0.969 131 F CB 2.592 41.588 39.000 -0.006 0.000 1.332 131 F HN 0.884 nan 8.300 nan 0.000 0.490 132 H N -1.392 117.363 119.070 -0.525 0.000 2.990 132 H HA 0.940 5.496 4.556 -0.000 0.000 0.343 132 H C -0.534 173.888 175.328 -1.510 0.000 1.270 132 H CA -1.153 54.181 56.048 -1.189 0.000 1.118 132 H CB 1.831 31.058 29.762 -0.890 0.000 1.861 132 H HN 0.857 nan 8.280 nan 0.000 0.544 133 G N -0.358 107.244 108.800 -1.996 0.000 2.364 133 G HA2 0.428 4.388 3.960 -0.000 0.000 0.286 133 G HA3 0.428 4.388 3.960 -0.000 0.000 0.286 133 G C -1.669 172.670 174.900 -0.935 0.000 1.241 133 G CA -1.314 43.068 45.100 -1.197 0.000 0.887 133 G HN 0.649 nan 8.290 nan 0.000 0.484 134 R N -0.575 119.803 120.500 -0.203 0.000 2.686 134 R HA 0.799 5.139 4.340 -0.000 0.000 0.286 134 R C -0.725 175.836 176.300 0.435 0.000 0.969 134 R CA -0.447 55.720 56.100 0.112 0.000 0.898 134 R CB 2.257 32.605 30.300 0.080 0.000 1.183 134 R HN 1.024 nan 8.270 nan 0.000 0.456 135 A N 0.689 123.793 122.820 0.473 0.000 2.587 135 A HA 0.876 5.196 4.320 -0.000 0.000 0.293 135 A C -0.618 177.114 177.584 0.248 0.000 1.087 135 A CA -0.138 52.117 52.037 0.363 0.000 0.692 135 A CB 2.124 21.312 19.000 0.313 0.000 1.291 135 A HN 0.795 nan 8.150 nan 0.000 0.407 136 G N -0.927 107.986 108.800 0.187 0.000 3.551 136 G HA2 0.387 4.347 3.960 -0.000 0.000 0.174 136 G HA3 0.387 4.347 3.960 -0.000 0.000 0.174 136 G C 0.233 175.223 174.900 0.149 0.000 1.280 136 G CA 0.262 45.446 45.100 0.139 0.000 1.236 136 G HN 0.448 nan 8.290 nan 0.000 0.731 137 Y N 0.675 120.844 120.300 -0.218 0.000 2.274 137 Y HA 0.211 4.761 4.550 -0.000 0.000 0.290 137 Y C 0.917 176.384 175.900 -0.722 0.000 1.145 137 Y CA 0.063 57.827 58.100 -0.560 0.000 1.203 137 Y CB -0.528 37.386 38.460 -0.909 0.000 0.984 137 Y HN 0.239 nan 8.280 nan 0.000 0.533 138 Y N -2.232 118.207 120.300 0.231 0.000 2.693 138 Y HA 0.477 5.026 4.550 -0.000 0.000 0.331 138 Y C -0.687 175.302 175.900 0.149 0.000 1.092 138 Y CA -2.045 56.137 58.100 0.136 0.000 1.131 138 Y CB 0.484 39.015 38.460 0.118 0.000 1.318 138 Y HN -0.376 nan 8.280 nan 0.000 0.510 139 L N 2.171 123.586 121.223 0.320 0.000 2.401 139 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 139 L C -0.203 176.843 176.870 0.293 0.000 1.151 139 L CA 0.058 55.081 54.840 0.306 0.000 0.942 139 L CB -0.586 41.636 42.059 0.272 0.000 1.283 139 L HN 0.610 nan 8.230 nan 0.000 0.442 140 D N 3.056 123.626 120.400 0.282 0.000 2.144 140 D HA 0.115 4.755 4.640 -0.000 0.000 0.200 140 D C 0.400 176.783 176.300 0.138 0.000 0.978 140 D CA 1.538 55.661 54.000 0.205 0.000 0.833 140 D CB 0.156 41.060 40.800 0.174 0.000 0.961 140 D HN 0.607 nan 8.370 nan 0.000 0.470 141 A N -0.530 122.368 122.820 0.130 0.000 2.594 141 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 141 A C -2.018 175.582 177.584 0.028 0.000 1.071 141 A CA -0.605 51.442 52.037 0.017 0.000 0.685 141 A CB 1.371 20.310 19.000 -0.102 0.000 1.285 141 A HN 0.061 nan 8.150 nan 0.000 0.405 142 L N 0.803 122.021 121.223 -0.009 0.000 2.455 142 L HA 0.883 5.223 4.340 -0.000 0.000 0.264 142 L C 0.129 176.927 176.870 -0.120 0.000 0.968 142 L CA 0.544 55.389 54.840 0.008 0.000 0.827 142 L CB 2.173 44.422 42.059 0.316 0.000 1.317 142 L HN 1.311 nan 8.230 nan 0.000 0.407 143 G N 3.589 112.087 108.800 -0.503 0.000 2.949 143 G HA2 0.733 4.693 3.960 -0.000 0.000 0.285 143 G HA3 0.733 4.693 3.960 -0.000 0.000 0.285 143 G C -1.433 173.108 174.900 -0.599 0.000 1.395 143 G CA -0.495 44.186 45.100 -0.698 0.000 0.901 143 G HN 0.887 nan 8.290 nan 0.000 0.519 144 I N -3.141 117.176 120.570 -0.421 0.000 2.934 144 I HA 0.767 4.937 4.170 -0.000 0.000 0.306 144 I C -1.516 174.419 176.117 -0.303 0.000 1.110 144 I CA -1.312 59.758 61.300 -0.383 0.000 1.019 144 I CB 2.565 40.432 38.000 -0.221 0.000 1.227 144 I HN 0.300 nan 8.210 nan 0.000 0.434 145 F N 3.318 123.235 119.950 -0.055 0.000 2.436 145 F HA 0.692 5.219 4.527 -0.000 0.000 0.340 145 F C 0.105 175.879 175.800 -0.043 0.000 1.113 145 F CA -0.891 57.098 58.000 -0.019 0.000 1.022 145 F CB 2.184 41.151 39.000 -0.055 0.000 1.128 145 F HN 0.402 nan 8.300 nan 0.000 0.466 146 V N 0.687 120.721 119.914 0.199 0.000 2.823 146 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 146 V C -0.987 175.164 176.094 0.096 0.000 1.072 146 V CA -0.668 61.706 62.300 0.124 0.000 0.937 146 V CB 1.839 33.743 31.823 0.135 0.000 1.013 146 V HN 0.828 nan 8.190 nan 0.000 0.430 147 Q N 2.344 122.177 119.800 0.054 0.000 2.451 147 Q HA 0.591 4.931 4.340 -0.000 0.000 0.281 147 Q C -2.879 173.128 176.000 0.012 0.000 1.099 147 Q CA -2.104 53.714 55.803 0.026 0.000 0.806 147 Q CB 3.345 32.084 28.738 0.000 0.000 1.419 147 Q HN 0.671 nan 8.270 nan 0.000 0.427 148 P HA 0.010 nan 4.420 nan 0.000 0.275 148 P C -0.176 177.095 177.300 -0.048 0.000 1.228 148 P CA -0.231 62.858 63.100 -0.018 0.000 0.786 148 P CB 0.571 32.260 31.700 -0.018 0.000 0.927 149 V N 0.085 119.959 119.914 -0.067 0.000 3.209 149 V HA 0.093 4.213 4.120 -0.000 0.000 0.305 149 V C -2.295 173.725 176.094 -0.125 0.000 1.127 149 V CA -1.389 60.828 62.300 -0.138 0.000 1.235 149 V CB -1.598 30.159 31.823 -0.111 0.000 0.987 149 V HN 0.433 nan 8.190 nan 0.000 0.499 150 P HA 0.107 nan 4.420 nan 0.000 0.264 150 P C -0.051 177.038 177.300 -0.353 0.000 1.183 150 P CA 0.903 63.812 63.100 -0.318 0.000 0.763 150 P CB -0.294 31.156 31.700 -0.416 0.000 0.807 151 H N -1.316 117.775 119.070 0.034 0.000 3.179 151 H HA -0.188 4.367 4.556 -0.000 0.000 0.250 151 H C 0.970 176.284 175.328 -0.023 0.000 1.142 151 H CA 0.603 56.654 56.048 0.006 0.000 1.165 151 H CB -1.902 27.872 29.762 0.021 0.000 1.253 151 H HN 0.620 nan 8.280 nan 0.000 0.325 152 G N -0.481 108.334 108.800 0.025 0.000 2.601 152 G HA2 0.645 4.605 3.960 -0.000 0.000 0.317 152 G HA3 0.645 4.605 3.960 -0.000 0.000 0.317 152 G C -0.575 174.307 174.900 -0.031 0.000 1.246 152 G CA -0.084 45.014 45.100 -0.004 0.000 1.012 152 G HN 0.124 nan 8.290 nan 0.000 0.494 153 T N 0.482 115.013 114.554 -0.038 0.000 2.991 153 T HA 0.347 4.697 4.350 -0.000 0.000 0.303 153 T C 0.087 174.808 174.700 0.035 0.000 1.015 153 T CA -0.205 61.879 62.100 -0.027 0.000 1.007 153 T CB 1.295 70.088 68.868 -0.125 0.000 1.034 153 T HN 0.412 nan 8.240 nan 0.000 0.446 154 I N 3.399 123.979 120.570 0.017 0.000 2.775 154 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 154 I C 0.906 176.993 176.117 -0.050 0.000 1.203 154 I CA 0.506 61.769 61.300 -0.061 0.000 1.433 154 I CB 0.477 38.441 38.000 -0.060 0.000 1.354 154 I HN 0.661 nan 8.210 nan 0.000 0.579 155 S N 6.344 121.887 115.700 -0.263 0.000 2.548 155 S HA 0.746 5.216 4.470 -0.000 0.000 0.286 155 S C -0.927 173.344 174.600 -0.548 0.000 1.098 155 S CA -0.752 57.270 58.200 -0.296 0.000 0.930 155 S CB 1.436 64.405 63.200 -0.386 0.000 1.070 155 S HN 0.316 nan 8.310 nan 0.000 0.480 156 F N 1.182 121.087 119.950 -0.075 0.000 2.561 156 F HA 0.824 5.351 4.527 0.000 0.000 0.321 156 F C 1.211 176.731 175.800 -0.465 0.000 1.065 156 F CA 0.499 58.421 58.000 -0.131 0.000 0.934 156 F CB 1.857 40.933 39.000 0.126 0.000 1.215 156 F HN 1.261 nan 8.300 nan 0.000 0.471 157 G N 1.901 110.214 108.800 -0.812 0.000 2.642 157 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.231 157 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.231 157 G C -3.096 171.456 174.900 -0.579 0.000 1.338 157 G CA -1.165 43.094 45.100 -1.401 0.000 0.883 157 G HN 0.520 nan 8.290 nan 0.000 0.570 158 P HA 0.528 nan 4.420 nan 0.000 0.278 158 P C -0.459 176.408 177.300 -0.722 0.000 1.266 158 P CA -0.496 62.282 63.100 -0.537 0.000 0.807 158 P CB 0.542 32.078 31.700 -0.273 0.000 1.094 159 W N -0.497 120.514 121.300 -0.482 0.000 2.761 159 W HA 0.576 5.236 4.660 0.000 0.000 0.340 159 W C 0.462 176.540 176.519 -0.735 0.000 1.072 159 W CA -0.102 56.775 57.345 -0.780 0.000 1.215 159 W CB 2.070 30.741 29.460 -1.314 0.000 1.420 159 W HN 0.814 nan 8.180 nan 0.000 0.519 160 G N 0.541 108.826 108.800 -0.859 0.000 2.250 160 G HA2 0.260 4.220 3.960 -0.000 0.000 0.252 160 G HA3 0.260 4.220 3.960 -0.000 0.000 0.252 160 G C -0.745 174.008 174.900 -0.244 0.000 1.325 160 G CA -0.382 44.451 45.100 -0.445 0.000 1.091 160 G HN 0.779 nan 8.290 nan 0.000 0.476 161 G N -0.908 107.893 108.800 0.002 0.000 2.601 161 G HA2 0.713 4.672 3.960 -0.000 0.000 0.317 161 G HA3 0.713 4.672 3.960 -0.000 0.000 0.317 161 G C -1.551 173.378 174.900 0.047 0.000 1.246 161 G CA -0.275 44.866 45.100 0.068 0.000 1.012 161 G HN 0.576 nan 8.290 nan 0.000 0.494 162 P HA 0.250 nan 4.420 nan 0.000 0.252 162 P C 0.787 178.122 177.300 0.059 0.000 1.218 162 P CA 0.496 63.620 63.100 0.039 0.000 0.807 162 P CB 0.681 32.402 31.700 0.035 0.000 1.072 163 A N 0.125 123.008 122.820 0.105 0.000 2.710 163 A HA 0.720 5.040 4.320 -0.000 0.000 0.253 163 A C 0.615 178.262 177.584 0.105 0.000 1.658 163 A CA 0.189 52.296 52.037 0.116 0.000 0.851 163 A CB -0.764 18.348 19.000 0.187 0.000 1.658 163 A HN 0.280 nan 8.150 nan 0.000 0.585 164 G N -1.800 107.061 108.800 0.102 0.000 2.784 164 G HA2 0.052 4.012 3.960 -0.000 0.000 0.686 164 G HA3 0.052 4.012 3.960 -0.000 0.000 0.686 164 G C -0.454 174.482 174.900 0.059 0.000 1.156 164 G CA 0.157 45.306 45.100 0.081 0.000 0.757 164 G HN 0.614 nan 8.290 nan 0.000 0.642 165 D N 0.156 120.583 120.400 0.045 0.000 2.324 165 D HA 0.060 4.700 4.640 -0.000 0.000 0.212 165 D C 0.091 176.433 176.300 0.069 0.000 0.984 165 D CA 0.490 54.512 54.000 0.037 0.000 0.885 165 D CB 0.664 41.463 40.800 -0.002 0.000 0.996 165 D HN 0.368 nan 8.370 nan 0.000 0.505 166 D N 0.839 121.305 120.400 0.110 0.000 2.392 166 D HA 0.456 5.096 4.640 -0.000 0.000 0.228 166 D C -0.832 175.599 176.300 0.217 0.000 1.074 166 D CA -0.347 53.754 54.000 0.167 0.000 0.838 166 D CB 1.501 42.427 40.800 0.209 0.000 1.067 166 D HN -0.066 nan 8.370 nan 0.000 0.511 167 A N 3.320 126.243 122.820 0.171 0.000 2.310 167 A HA 0.645 4.965 4.320 -0.000 0.000 0.299 167 A C -0.544 177.159 177.584 0.198 0.000 1.147 167 A CA -0.543 51.568 52.037 0.123 0.000 0.818 167 A CB 0.139 19.165 19.000 0.042 0.000 1.096 167 A HN 0.516 nan 8.150 nan 0.000 0.495 168 F N 0.741 120.672 119.950 -0.031 0.000 2.577 168 F HA 0.822 5.349 4.527 -0.000 0.000 0.318 168 F C -0.569 175.247 175.800 0.026 0.000 1.065 168 F CA -1.243 56.701 58.000 -0.094 0.000 0.929 168 F CB 1.895 40.430 39.000 -0.775 0.000 1.237 168 F HN 0.429 nan 8.300 nan 0.000 0.468 169 N N 2.737 121.604 118.700 0.278 0.000 2.839 169 N HA 0.327 5.067 4.740 -0.000 0.000 0.258 169 N C -2.079 173.673 175.510 0.403 0.000 1.150 169 N CA -0.315 52.878 53.050 0.239 0.000 0.957 169 N CB 1.840 40.413 38.487 0.142 0.000 1.560 169 N HN 0.857 nan 8.380 nan 0.000 0.588 170 F N 0.587 120.690 119.950 0.256 0.000 2.686 170 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 170 F C -1.379 174.432 175.800 0.018 0.000 1.128 170 F CA -0.832 57.242 58.000 0.124 0.000 0.946 170 F CB 1.333 40.414 39.000 0.135 0.000 1.336 170 F HN 0.044 nan 8.300 nan 0.000 0.457 171 K N 1.712 122.108 120.400 -0.006 0.000 2.502 171 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 171 K C -1.406 175.245 176.600 0.084 0.000 0.938 171 K CA -1.133 55.081 56.287 -0.121 0.000 0.819 171 K CB 3.053 35.408 32.500 -0.242 0.000 1.333 171 K HN 0.743 nan 8.250 nan 0.000 0.434 172 V N -1.986 117.981 119.914 0.089 0.000 2.919 172 V HA 0.746 4.866 4.120 -0.000 0.000 0.316 172 V C 0.485 176.681 176.094 0.170 0.000 1.077 172 V CA -0.452 61.962 62.300 0.191 0.000 0.977 172 V CB 1.654 33.610 31.823 0.222 0.000 1.039 172 V HN 0.877 nan 8.190 nan 0.000 0.441 173 G N 0.626 109.575 108.800 0.247 0.000 3.233 173 G HA2 0.350 4.310 3.960 -0.000 0.000 0.234 173 G HA3 0.350 4.310 3.960 -0.000 0.000 0.234 173 G C 0.660 175.648 174.900 0.145 0.000 1.137 173 G CA 0.694 45.870 45.100 0.127 0.000 0.763 173 G HN 1.139 nan 8.290 nan 0.000 0.549 174 S N -0.465 115.358 115.700 0.205 0.000 3.252 174 S HA 0.659 5.129 4.470 -0.000 0.000 0.175 174 S C -0.003 174.815 174.600 0.364 0.000 0.799 174 S CA 0.064 58.398 58.200 0.223 0.000 0.985 174 S CB 0.313 63.525 63.200 0.020 0.000 1.036 174 S HN 0.768 nan 8.310 nan 0.000 0.821 175 W N -0.169 121.225 121.300 0.157 0.000 3.066 175 W HA 0.764 5.423 4.660 -0.000 0.000 0.330 175 W C -1.944 174.697 176.519 0.205 0.000 1.253 175 W CA -1.185 56.248 57.345 0.147 0.000 1.187 175 W CB 0.331 29.858 29.460 0.112 0.000 1.434 175 W HN 0.253 nan 8.180 nan 0.000 0.572 176 I N 3.274 124.122 120.570 0.462 0.000 2.396 176 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 176 I C 0.931 177.304 176.117 0.426 0.000 1.056 176 I CA -0.056 61.481 61.300 0.396 0.000 1.365 176 I CB 1.073 39.342 38.000 0.449 0.000 1.407 176 I HN 0.863 nan 8.210 nan 0.000 0.509 177 K N 3.667 124.225 120.400 0.262 0.000 2.306 177 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 177 K C -0.255 176.439 176.600 0.155 0.000 1.083 177 K CA 0.419 56.851 56.287 0.242 0.000 0.959 177 K CB 0.721 33.276 32.500 0.092 0.000 0.994 177 K HN 0.588 nan 8.250 nan 0.000 0.492 178 D N 0.403 120.874 120.400 0.118 0.000 2.619 178 D HA 0.312 4.952 4.640 -0.000 0.000 0.241 178 D C -0.995 175.297 176.300 -0.014 0.000 1.087 178 D CA -0.450 53.563 54.000 0.023 0.000 0.851 178 D CB 2.397 43.198 40.800 0.001 0.000 1.474 178 D HN 0.008 nan 8.370 nan 0.000 0.478 179 I N 1.855 122.312 120.570 -0.187 0.000 2.410 179 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 179 I C -0.487 175.377 176.117 -0.422 0.000 1.009 179 I CA -0.564 60.508 61.300 -0.379 0.000 1.111 179 I CB 1.602 39.212 38.000 -0.651 0.000 1.262 179 I HN 0.151 nan 8.210 nan 0.000 0.443 180 I N 7.672 128.002 120.570 -0.400 0.000 2.306 180 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 180 I C -0.376 175.557 176.117 -0.307 0.000 1.036 180 I CA -0.003 61.112 61.300 -0.309 0.000 1.221 180 I CB 0.495 38.389 38.000 -0.176 0.000 1.385 180 I HN 0.334 nan 8.210 nan 0.000 0.472 181 I N 6.677 127.045 120.570 -0.336 0.000 2.359 181 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 181 I C -0.713 175.324 176.117 -0.133 0.000 0.987 181 I CA -0.459 60.715 61.300 -0.210 0.000 1.225 181 I CB 0.680 38.505 38.000 -0.292 0.000 1.366 181 I HN 0.262 nan 8.210 nan 0.000 0.466 182 Y N 4.590 124.809 120.300 -0.135 0.000 2.331 182 Y HA 0.795 5.345 4.550 -0.000 0.000 0.338 182 Y C 0.220 176.087 175.900 -0.055 0.000 0.992 182 Y CA -0.754 57.295 58.100 -0.084 0.000 1.121 182 Y CB 1.812 40.228 38.460 -0.073 0.000 1.184 182 Y HN 0.650 nan 8.280 nan 0.000 0.469 183 A N 2.929 125.785 122.820 0.060 0.000 2.566 183 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 183 A C -0.893 176.692 177.584 0.001 0.000 1.059 183 A CA -0.661 51.387 52.037 0.019 0.000 0.691 183 A CB 1.346 20.374 19.000 0.046 0.000 1.282 183 A HN 0.631 nan 8.150 nan 0.000 0.401 184 D N 0.909 121.284 120.400 -0.042 0.000 3.013 184 D HA 0.361 5.001 4.640 -0.000 0.000 0.235 184 D C 1.820 178.098 176.300 -0.036 0.000 1.540 184 D CA 1.172 55.161 54.000 -0.019 0.000 1.303 184 D CB -0.011 40.795 40.800 0.011 0.000 0.980 184 D HN 0.585 nan 8.370 nan 0.000 0.250 185 A N 0.440 123.217 122.820 -0.071 0.000 2.063 185 A HA 0.575 4.895 4.320 -0.000 0.000 0.211 185 A C 1.012 178.479 177.584 -0.196 0.000 1.177 185 A CA 0.924 52.925 52.037 -0.060 0.000 0.759 185 A CB 0.068 19.113 19.000 0.075 0.000 0.857 185 A HN 0.293 nan 8.150 nan 0.000 0.468 186 A N -0.480 122.038 122.820 -0.504 0.000 2.309 186 A HA 0.669 4.989 4.320 -0.000 0.000 0.317 186 A C -0.554 176.843 177.584 -0.312 0.000 1.134 186 A CA -0.583 51.119 52.037 -0.558 0.000 0.866 186 A CB 0.520 18.736 19.000 -1.306 0.000 1.329 186 A HN 0.106 nan 8.150 nan 0.000 0.477 187 I N 2.248 122.727 120.570 -0.152 0.000 2.352 187 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 187 I C 0.589 176.696 176.117 -0.016 0.000 1.036 187 I CA -0.077 61.213 61.300 -0.018 0.000 1.336 187 I CB 0.281 38.339 38.000 0.097 0.000 1.407 187 I HN 0.676 nan 8.210 nan 0.000 0.497 188 N N 3.550 122.259 118.700 0.015 0.000 2.336 188 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 188 N C 0.412 176.004 175.510 0.137 0.000 1.018 188 N CA 0.548 53.659 53.050 0.102 0.000 0.878 188 N CB 0.650 39.188 38.487 0.085 0.000 0.997 188 N HN 0.737 nan 8.380 nan 0.000 0.433 189 S N -0.460 115.292 115.700 0.087 0.000 2.567 189 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 189 S C -1.277 173.321 174.600 -0.003 0.000 1.152 189 S CA -0.911 57.306 58.200 0.029 0.000 0.835 189 S CB 1.827 64.975 63.200 -0.087 0.000 1.115 189 S HN 0.085 nan 8.310 nan 0.000 0.459 190 I N 1.125 121.644 120.570 -0.085 0.000 2.769 190 I HA 0.872 5.042 4.170 -0.000 0.000 0.298 190 I C -0.786 175.047 176.117 -0.473 0.000 1.128 190 I CA -0.538 60.595 61.300 -0.277 0.000 1.031 190 I CB 1.906 39.769 38.000 -0.228 0.000 1.235 190 I HN 1.275 nan 8.210 nan 0.000 0.423 191 A N 5.311 127.702 122.820 -0.714 0.000 2.569 191 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 191 A C -1.908 175.145 177.584 -0.885 0.000 1.136 191 A CA -0.409 51.202 52.037 -0.709 0.000 0.710 191 A CB 1.269 20.010 19.000 -0.433 0.000 1.303 191 A HN 0.533 nan 8.150 nan 0.000 0.413 192 F N -0.204 119.721 119.950 -0.041 0.000 2.601 192 F HA 0.596 5.123 4.527 0.000 0.000 0.309 192 F C -0.028 175.852 175.800 0.133 0.000 1.089 192 F CA -0.534 57.505 58.000 0.066 0.000 0.940 192 F CB 2.523 41.666 39.000 0.238 0.000 1.273 192 F HN 0.422 nan 8.300 nan 0.000 0.450 193 K N 1.215 121.799 120.400 0.307 0.000 2.345 193 K HA 0.330 4.650 4.320 -0.000 0.000 0.255 193 K C -1.306 175.460 176.600 0.278 0.000 0.934 193 K CA -1.126 55.311 56.287 0.249 0.000 0.801 193 K CB 1.731 34.287 32.500 0.093 0.000 1.137 193 K HN 0.473 nan 8.250 nan 0.000 0.424 194 D N 1.261 121.864 120.400 0.338 0.000 2.461 194 D HA -0.122 4.518 4.640 -0.000 0.000 0.231 194 D C 1.226 177.485 176.300 -0.067 0.000 1.208 194 D CA 0.428 54.543 54.000 0.192 0.000 0.879 194 D CB 0.654 41.614 40.800 0.268 0.000 1.220 194 D HN 0.681 nan 8.370 nan 0.000 0.480 195 A N 2.691 125.257 122.820 -0.423 0.000 2.084 195 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 195 A C 1.567 179.005 177.584 -0.243 0.000 1.161 195 A CA 1.305 52.922 52.037 -0.700 0.000 0.653 195 A CB -0.197 17.760 19.000 -1.738 0.000 0.802 195 A HN 0.489 nan 8.150 nan 0.000 0.457 196 N N -1.273 117.407 118.700 -0.034 0.000 2.353 196 N HA 0.157 4.897 4.740 -0.000 0.000 0.185 196 N C 1.186 176.774 175.510 0.131 0.000 1.098 196 N CA 1.065 54.191 53.050 0.128 0.000 0.872 196 N CB 0.429 39.109 38.487 0.321 0.000 0.970 196 N HN 0.658 nan 8.380 nan 0.000 0.467 197 G N 0.324 109.175 108.800 0.085 0.000 2.175 197 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 197 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 197 G C -0.062 174.859 174.900 0.035 0.000 0.982 197 G CA 0.049 45.181 45.100 0.054 0.000 0.641 197 G HN 0.583 nan 8.290 nan 0.000 0.527 198 H N -0.097 118.960 119.070 -0.022 0.000 2.683 198 H HA 0.537 5.093 4.556 -0.000 0.000 0.339 198 H C 0.604 175.769 175.328 -0.272 0.000 1.081 198 H CA 0.561 56.510 56.048 -0.166 0.000 1.432 198 H CB 0.772 30.428 29.762 -0.178 0.000 1.462 198 H HN 0.414 nan 8.280 nan 0.000 0.557 199 C N 6.328 125.337 119.300 -0.485 0.000 2.376 199 C HA 0.471 4.931 4.460 -0.000 0.000 0.335 199 C C -1.356 173.317 174.990 -0.529 0.000 1.229 199 C CA -0.499 58.311 59.018 -0.347 0.000 1.867 199 C CB -0.901 26.666 27.740 -0.289 0.000 2.319 199 C HN 0.825 nan 8.230 nan 0.000 0.515 200 Y N 4.953 125.154 120.300 -0.166 0.000 2.326 200 Y HA 0.633 5.183 4.550 -0.000 0.000 0.331 200 Y C 0.886 176.458 175.900 -0.546 0.000 0.962 200 Y CA 0.733 58.651 58.100 -0.302 0.000 1.167 200 Y CB 1.534 39.566 38.460 -0.713 0.000 1.148 200 Y HN 1.219 nan 8.280 nan 0.000 0.463 201 G N 2.411 110.777 108.800 -0.724 0.000 2.742 201 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.255 201 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.255 201 G C -0.268 174.150 174.900 -0.805 0.000 1.322 201 G CA -0.153 44.021 45.100 -1.543 0.000 0.967 201 G HN 0.910 nan 8.290 nan 0.000 0.556 202 K N -0.345 119.599 120.400 -0.761 0.000 6.228 202 K HA -0.075 4.245 4.320 -0.000 0.000 0.581 202 K C -0.893 175.362 176.600 -0.574 0.000 1.437 202 K CA 1.019 56.995 56.287 -0.519 0.000 1.549 202 K CB -1.836 30.456 32.500 -0.345 0.000 1.807 202 K HN 0.929 nan 8.250 nan 0.000 0.358 203 F N 3.258 123.095 119.950 -0.188 0.000 2.361 203 F HA 0.629 5.156 4.527 -0.000 0.000 0.364 203 F C 1.513 177.256 175.800 -0.095 0.000 1.117 203 F CA 0.274 58.169 58.000 -0.174 0.000 1.071 203 F CB 1.748 40.451 39.000 -0.495 0.000 1.188 203 F HN 0.762 nan 8.300 nan 0.000 0.464 204 G N 1.114 109.990 108.800 0.127 0.000 2.526 204 G HA2 0.311 4.271 3.960 -0.000 0.000 0.250 204 G HA3 0.311 4.271 3.960 -0.000 0.000 0.250 204 G C 0.276 175.188 174.900 0.021 0.000 1.289 204 G CA -0.229 44.930 45.100 0.099 0.000 0.947 204 G HN 1.514 nan 8.290 nan 0.000 0.517 205 G N -1.324 107.502 108.800 0.044 0.000 2.323 205 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.292 205 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.292 205 G C 0.897 175.768 174.900 -0.048 0.000 1.040 205 G CA 1.469 46.552 45.100 -0.028 0.000 0.942 205 G HN 1.059 nan 8.290 nan 0.000 0.506 206 Q N -0.496 119.313 119.800 0.015 0.000 2.408 206 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 206 Q C 0.661 176.612 176.000 -0.083 0.000 0.919 206 Q CA 0.168 56.012 55.803 0.068 0.000 0.932 206 Q CB 0.466 29.343 28.738 0.231 0.000 1.058 206 Q HN 0.647 nan 8.270 nan 0.000 0.517 207 D N 1.669 121.783 120.400 -0.477 0.000 2.352 207 D HA 0.077 4.717 4.640 -0.000 0.000 0.245 207 D C -1.770 174.337 176.300 -0.323 0.000 1.224 207 D CA -1.997 51.472 54.000 -0.885 0.000 0.879 207 D CB 1.587 41.848 40.800 -0.898 0.000 1.057 207 D HN -0.099 nan 8.370 nan 0.000 0.491 208 P HA -0.107 nan 4.420 nan 0.000 0.216 208 P C 0.683 177.938 177.300 -0.075 0.000 1.150 208 P CA 0.826 63.863 63.100 -0.105 0.000 0.837 208 P CB 0.315 31.977 31.700 -0.063 0.000 0.786 209 N N -1.065 117.586 118.700 -0.081 0.000 2.512 209 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 209 N C 0.132 175.638 175.510 -0.007 0.000 1.073 209 N CA 1.060 54.090 53.050 -0.033 0.000 0.911 209 N CB -0.352 38.123 38.487 -0.021 0.000 0.964 209 N HN 0.127 nan 8.380 nan 0.000 0.447 210 D N -0.504 119.889 120.400 -0.010 0.000 2.846 210 D HA 0.142 4.782 4.640 -0.000 0.000 0.279 210 D C 0.896 177.236 176.300 0.067 0.000 1.222 210 D CA -0.221 53.811 54.000 0.055 0.000 0.769 210 D CB -0.029 40.844 40.800 0.121 0.000 1.299 210 D HN 0.115 nan 8.370 nan 0.000 0.537 211 I N -1.542 119.046 120.570 0.030 0.000 2.716 211 I HA 0.437 4.607 4.170 -0.000 0.000 0.259 211 I C 1.261 177.444 176.117 0.111 0.000 1.172 211 I CA 0.361 61.668 61.300 0.012 0.000 1.478 211 I CB -0.149 37.812 38.000 -0.066 0.000 1.104 211 I HN 0.253 nan 8.210 nan 0.000 0.439 212 G N 1.074 109.952 108.800 0.129 0.000 2.681 212 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 212 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 212 G C -0.627 174.389 174.900 0.194 0.000 1.353 212 G CA -0.348 44.838 45.100 0.144 0.000 0.872 212 G HN 0.279 nan 8.290 nan 0.000 0.557 213 V N 0.867 120.822 119.914 0.070 0.000 2.409 213 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 213 V C 0.539 176.442 176.094 -0.319 0.000 1.020 213 V CA 0.001 62.258 62.300 -0.072 0.000 0.848 213 V CB 1.475 33.275 31.823 -0.038 0.000 0.990 213 V HN 0.941 nan 8.190 nan 0.000 0.430 214 E N 5.437 125.244 120.200 -0.654 0.000 2.324 214 E HA 0.303 4.653 4.350 -0.000 0.000 0.271 214 E C -0.664 175.669 176.600 -0.445 0.000 1.028 214 E CA -0.150 55.679 56.400 -0.951 0.000 0.890 214 E CB 0.560 29.598 29.700 -1.102 0.000 1.004 214 E HN 0.632 nan 8.360 nan 0.000 0.431 215 K N 3.968 124.130 120.400 -0.396 0.000 2.426 215 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 215 K C -0.937 175.446 176.600 -0.361 0.000 0.941 215 K CA -0.993 55.135 56.287 -0.266 0.000 0.808 215 K CB 2.231 34.654 32.500 -0.128 0.000 1.265 215 K HN 0.310 nan 8.250 nan 0.000 0.432 216 K N 1.104 121.349 120.400 -0.258 0.000 2.375 216 K HA 0.508 4.828 4.320 -0.000 0.000 0.249 216 K C -1.137 175.340 176.600 -0.204 0.000 0.942 216 K CA -0.919 55.214 56.287 -0.255 0.000 0.806 216 K CB 2.408 34.814 32.500 -0.157 0.000 1.227 216 K HN 0.208 nan 8.250 nan 0.000 0.430 217 V N 2.317 122.074 119.914 -0.263 0.000 2.417 217 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 217 V C -0.650 175.347 176.094 -0.161 0.000 1.024 217 V CA -0.730 61.450 62.300 -0.200 0.000 0.861 217 V CB 1.427 33.040 31.823 -0.350 0.000 0.985 217 V HN 0.727 nan 8.190 nan 0.000 0.436 218 E N 4.771 124.920 120.200 -0.084 0.000 2.141 218 E HA 0.496 4.846 4.350 -0.000 0.000 0.259 218 E C -1.009 175.595 176.600 0.006 0.000 0.883 218 E CA -0.403 55.985 56.400 -0.019 0.000 0.744 218 E CB 1.944 31.656 29.700 0.019 0.000 1.150 218 E HN 0.579 nan 8.360 nan 0.000 0.420 219 I N 2.480 123.075 120.570 0.042 0.000 2.342 219 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 219 I C 0.120 176.332 176.117 0.158 0.000 1.010 219 I CA -0.376 60.980 61.300 0.093 0.000 1.308 219 I CB 0.763 38.846 38.000 0.138 0.000 1.400 219 I HN 0.405 nan 8.210 nan 0.000 0.488 220 D N 5.255 125.727 120.400 0.119 0.000 2.411 220 D HA 0.184 4.824 4.640 -0.000 0.000 0.225 220 D C 1.198 177.537 176.300 0.065 0.000 1.156 220 D CA -0.252 53.813 54.000 0.109 0.000 0.874 220 D CB 1.359 42.205 40.800 0.076 0.000 1.034 220 D HN 0.652 nan 8.370 nan 0.000 0.502 221 G N 3.674 112.535 108.800 0.102 0.000 2.509 221 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 221 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 221 G C 1.323 176.081 174.900 -0.236 0.000 1.124 221 G CA 0.114 45.107 45.100 -0.179 0.000 0.776 221 G HN 0.450 nan 8.290 nan 0.000 0.547 222 N N -0.126 118.530 118.700 -0.074 0.000 2.331 222 N HA 0.019 4.759 4.740 -0.000 0.000 0.180 222 N C 1.549 177.017 175.510 -0.070 0.000 1.019 222 N CA 0.552 53.557 53.050 -0.075 0.000 0.881 222 N CB 0.089 38.564 38.487 -0.020 0.000 0.972 222 N HN 0.163 nan 8.380 nan 0.000 0.435 223 L N -0.557 120.639 121.223 -0.045 0.000 2.642 223 L HA 0.345 4.685 4.340 -0.000 0.000 0.233 223 L C 0.239 177.094 176.870 -0.025 0.000 1.077 223 L CA 0.522 55.345 54.840 -0.029 0.000 0.879 223 L CB -0.329 41.724 42.059 -0.009 0.000 1.151 223 L HN 0.162 nan 8.230 nan 0.000 0.495 224 E N 0.248 120.429 120.200 -0.032 0.000 2.340 224 E HA 0.366 4.716 4.350 -0.000 0.000 0.273 224 E C -1.269 175.318 176.600 -0.023 0.000 0.891 224 E CA -0.500 55.881 56.400 -0.033 0.000 0.757 224 E CB 1.866 31.576 29.700 0.016 0.000 1.231 224 E HN 0.213 nan 8.360 nan 0.000 0.439 225 H N 3.133 122.175 119.070 -0.046 0.000 2.894 225 H HA 0.304 4.860 4.556 0.000 0.000 0.367 225 H C -0.947 174.415 175.328 0.056 0.000 1.144 225 H CA -0.941 55.083 56.048 -0.040 0.000 1.180 225 H CB 0.781 30.480 29.762 -0.107 0.000 1.758 225 H HN 0.470 nan 8.280 nan 0.000 0.541 226 L N 2.951 124.282 121.223 0.180 0.000 2.513 226 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 226 L C 1.360 178.358 176.870 0.213 0.000 1.187 226 L CA 0.393 55.355 54.840 0.203 0.000 0.895 226 L CB 0.639 42.874 42.059 0.293 0.000 1.147 226 L HN 0.832 nan 8.230 nan 0.000 0.483 227 K N 2.326 122.810 120.400 0.139 0.000 2.387 227 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 227 K C 0.320 176.977 176.600 0.096 0.000 1.127 227 K CA 0.051 56.414 56.287 0.127 0.000 0.950 227 K CB 0.794 33.317 32.500 0.038 0.000 1.017 227 K HN 0.548 nan 8.250 nan 0.000 0.519 228 S N -0.396 115.368 115.700 0.106 0.000 2.636 228 S HA 0.489 4.959 4.470 -0.000 0.000 0.266 228 S C -1.698 172.971 174.600 0.115 0.000 1.147 228 S CA -0.830 57.413 58.200 0.072 0.000 0.815 228 S CB 0.826 64.020 63.200 -0.011 0.000 1.119 228 S HN 0.314 nan 8.310 nan 0.000 0.470 229 I N 0.059 120.668 120.570 0.065 0.000 3.145 229 I HA 0.968 5.138 4.170 -0.000 0.000 0.313 229 I C -0.516 175.497 176.117 -0.174 0.000 1.122 229 I CA -0.706 60.585 61.300 -0.015 0.000 0.987 229 I CB 2.094 40.156 38.000 0.103 0.000 1.236 229 I HN 0.754 nan 8.210 nan 0.000 0.453 230 S N 1.282 116.775 115.700 -0.345 0.000 2.705 230 S HA 1.043 5.513 4.470 -0.000 0.000 0.280 230 S C -0.394 173.670 174.600 -0.893 0.000 1.174 230 S CA -0.159 57.643 58.200 -0.663 0.000 0.823 230 S CB 1.421 64.329 63.200 -0.487 0.000 1.162 230 S HN 1.887 nan 8.310 nan 0.000 0.487 231 G N -0.116 107.884 108.800 -1.333 0.000 2.368 231 G HA2 0.515 4.475 3.960 -0.000 0.000 0.269 231 G HA3 0.515 4.475 3.960 -0.000 0.000 0.269 231 G C -0.857 173.566 174.900 -0.794 0.000 1.291 231 G CA 0.162 44.721 45.100 -0.901 0.000 0.903 231 G HN 1.914 nan 8.290 nan 0.000 0.483 232 T N -2.116 112.355 114.554 -0.138 0.000 2.883 232 T HA 0.796 5.146 4.350 -0.000 0.000 0.301 232 T C -1.069 173.867 174.700 0.393 0.000 1.158 232 T CA -0.444 61.711 62.100 0.091 0.000 1.007 232 T CB 2.008 70.853 68.868 -0.038 0.000 1.186 232 T HN 1.908 nan 8.240 nan 0.000 0.499 233 Y N -1.281 119.183 120.300 0.274 0.000 2.534 233 Y HA 0.915 5.465 4.550 0.000 0.000 0.345 233 Y C -0.063 175.944 175.900 0.178 0.000 1.031 233 Y CA -0.866 57.373 58.100 0.232 0.000 1.022 233 Y CB 1.552 40.157 38.460 0.241 0.000 1.292 233 Y HN 1.208 nan 8.280 nan 0.000 0.459 234 G N 1.067 110.039 108.800 0.286 0.000 2.428 234 G HA2 0.100 4.060 3.960 -0.000 0.000 0.305 234 G HA3 0.100 4.060 3.960 -0.000 0.000 0.305 234 G C -1.938 173.112 174.900 0.250 0.000 1.260 234 G CA -1.290 43.930 45.100 0.200 0.000 0.853 234 G HN 0.856 nan 8.290 nan 0.000 0.480 235 N N -0.485 118.341 118.700 0.210 0.000 2.492 235 N HA 0.291 5.031 4.740 -0.000 0.000 0.260 235 N C -1.546 174.155 175.510 0.318 0.000 1.215 235 N CA 0.325 53.519 53.050 0.241 0.000 0.923 235 N CB 0.773 39.360 38.487 0.167 0.000 1.092 235 N HN 0.547 nan 8.380 nan 0.000 0.448 236 Y N 2.817 123.238 120.300 0.202 0.000 2.274 236 Y HA 0.171 4.721 4.550 -0.000 0.000 0.323 236 Y C -0.629 175.437 175.900 0.277 0.000 1.171 236 Y CA -0.622 57.572 58.100 0.157 0.000 1.163 236 Y CB 0.497 38.997 38.460 0.067 0.000 1.183 236 Y HN 0.716 nan 8.280 nan 0.000 0.424 237 K N 4.801 125.108 120.400 -0.155 0.000 3.257 237 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 237 K C 1.020 177.748 176.600 0.212 0.000 0.984 237 K CA 1.132 57.394 56.287 -0.043 0.000 0.739 237 K CB -1.581 30.823 32.500 -0.160 0.000 1.351 237 K HN 1.503 nan 8.250 nan 0.000 0.463 238 G N -0.772 108.109 108.800 0.135 0.000 2.304 238 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 238 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 238 G C 0.144 175.066 174.900 0.037 0.000 1.014 238 G CA 0.523 45.645 45.100 0.037 0.000 0.619 238 G HN 0.294 nan 8.290 nan 0.000 0.525 239 F N 1.095 121.142 119.950 0.162 0.000 2.378 239 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 239 F C 0.838 176.771 175.800 0.221 0.000 1.097 239 F CA -0.856 57.264 58.000 0.201 0.000 1.079 239 F CB 1.009 40.184 39.000 0.292 0.000 1.240 239 F HN -0.017 nan 8.300 nan 0.000 0.519 240 E N 1.950 122.397 120.200 0.411 0.000 2.081 240 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 240 E C -1.169 175.642 176.600 0.351 0.000 0.986 240 E CA -0.384 56.222 56.400 0.342 0.000 0.796 240 E CB 1.064 30.925 29.700 0.269 0.000 1.085 240 E HN 0.530 nan 8.360 nan 0.000 0.398 241 V N 0.492 120.619 119.914 0.356 0.000 3.160 241 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 241 V C -0.294 175.983 176.094 0.306 0.000 1.181 241 V CA -1.082 61.404 62.300 0.311 0.000 1.047 241 V CB 1.549 33.557 31.823 0.309 0.000 1.068 241 V HN 0.234 nan 8.190 nan 0.000 0.441 242 V N 2.348 122.427 119.914 0.274 0.000 2.450 242 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 242 V C 1.746 177.955 176.094 0.192 0.000 1.019 242 V CA 1.029 63.508 62.300 0.300 0.000 1.062 242 V CB 0.134 32.138 31.823 0.301 0.000 0.979 242 V HN 1.229 nan 8.190 nan 0.000 0.477 243 T N 0.264 114.931 114.554 0.189 0.000 3.039 243 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 243 T C 0.661 175.391 174.700 0.049 0.000 1.052 243 T CA 0.507 62.649 62.100 0.070 0.000 1.125 243 T CB 0.273 69.184 68.868 0.071 0.000 0.908 243 T HN 0.780 nan 8.240 nan 0.000 0.473 244 S N 0.078 115.827 115.700 0.082 0.000 2.556 244 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 244 S C -1.439 173.177 174.600 0.027 0.000 1.135 244 S CA -1.059 57.166 58.200 0.042 0.000 0.858 244 S CB 1.835 65.018 63.200 -0.028 0.000 1.114 244 S HN 0.308 nan 8.310 nan 0.000 0.468 245 L N 1.469 122.714 121.223 0.036 0.000 2.388 245 L HA 0.774 5.114 4.340 -0.000 0.000 0.264 245 L C -0.522 176.265 176.870 -0.138 0.000 0.998 245 L CA -0.513 54.275 54.840 -0.087 0.000 0.817 245 L CB 2.582 44.623 42.059 -0.029 0.000 1.338 245 L HN 0.832 nan 8.230 nan 0.000 0.414 246 S N 0.809 116.286 115.700 -0.370 0.000 2.599 246 S HA 0.733 5.203 4.470 -0.000 0.000 0.287 246 S C -1.247 173.048 174.600 -0.508 0.000 1.105 246 S CA -0.497 57.539 58.200 -0.272 0.000 0.899 246 S CB 1.765 64.846 63.200 -0.198 0.000 1.100 246 S HN 0.269 nan 8.310 nan 0.000 0.482 247 F N 1.420 121.515 119.950 0.242 0.000 2.460 247 F HA 0.547 5.074 4.527 -0.000 0.000 0.341 247 F C -0.218 175.714 175.800 0.220 0.000 1.130 247 F CA -0.622 57.530 58.000 0.254 0.000 0.962 247 F CB 0.841 40.013 39.000 0.287 0.000 1.171 247 F HN 0.287 nan 8.300 nan 0.000 0.436 248 I N 3.409 124.132 120.570 0.255 0.000 2.321 248 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 248 I C 0.390 176.589 176.117 0.138 0.000 0.998 248 I CA -0.312 61.075 61.300 0.145 0.000 1.227 248 I CB 1.548 39.566 38.000 0.031 0.000 1.368 248 I HN 0.686 nan 8.210 nan 0.000 0.466 249 T N 0.953 115.571 114.554 0.107 0.000 2.819 249 T HA 0.276 4.626 4.350 -0.000 0.000 0.271 249 T C 0.729 175.349 174.700 -0.133 0.000 0.986 249 T CA -0.587 61.504 62.100 -0.016 0.000 0.989 249 T CB 0.930 69.828 68.868 0.051 0.000 1.396 249 T HN 0.697 nan 8.240 nan 0.000 0.597 250 N N -0.728 117.795 118.700 -0.294 0.000 2.424 250 N HA 0.057 4.797 4.740 -0.000 0.000 0.178 250 N C 1.343 176.776 175.510 -0.128 0.000 1.060 250 N CA 0.002 52.904 53.050 -0.248 0.000 0.901 250 N CB 0.020 38.286 38.487 -0.369 0.000 0.979 250 N HN 0.256 nan 8.380 nan 0.000 0.451 251 V N -0.626 119.231 119.914 -0.094 0.000 2.484 251 V HA 0.091 4.211 4.120 -0.000 0.000 0.236 251 V C 1.138 177.196 176.094 -0.061 0.000 1.062 251 V CA 1.282 63.547 62.300 -0.057 0.000 1.081 251 V CB 0.572 32.379 31.823 -0.026 0.000 0.751 251 V HN 0.505 nan 8.190 nan 0.000 0.484 252 T N -1.124 113.398 114.554 -0.053 0.000 2.804 252 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 252 T C -1.319 173.331 174.700 -0.084 0.000 1.099 252 T CA -0.707 61.324 62.100 -0.115 0.000 1.011 252 T CB 1.878 70.615 68.868 -0.219 0.000 1.291 252 T HN 0.177 nan 8.240 nan 0.000 0.523 253 K N 1.587 121.910 120.400 -0.129 0.000 2.293 253 K HA 0.344 4.664 4.320 -0.000 0.000 0.267 253 K C -0.721 175.819 176.600 -0.101 0.000 1.010 253 K CA -0.608 55.648 56.287 -0.051 0.000 0.875 253 K CB 0.339 32.793 32.500 -0.076 0.000 1.106 253 K HN 0.668 nan 8.250 nan 0.000 0.450 254 H N 2.633 121.767 119.070 0.106 0.000 2.527 254 H HA 0.367 4.923 4.556 -0.000 0.000 0.321 254 H C 0.686 176.014 175.328 -0.000 0.000 1.087 254 H CA 0.451 56.589 56.048 0.151 0.000 1.337 254 H CB 1.631 31.617 29.762 0.374 0.000 1.440 254 H HN 1.009 nan 8.280 nan 0.000 0.490 255 G N 3.644 112.221 108.800 -0.372 0.000 2.384 255 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.204 255 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.204 255 G C -2.648 171.944 174.900 -0.512 0.000 1.237 255 G CA -1.061 43.411 45.100 -1.046 0.000 1.060 255 G HN 0.551 nan 8.290 nan 0.000 0.514 256 P HA 0.673 nan 4.420 nan 0.000 0.276 256 P C -1.019 175.956 177.300 -0.542 0.000 1.244 256 P CA -0.170 62.674 63.100 -0.427 0.000 0.801 256 P CB 0.432 31.997 31.700 -0.226 0.000 1.006 257 F N -0.172 119.789 119.950 0.019 0.000 2.508 257 F HA 0.605 5.132 4.527 -0.000 0.000 0.325 257 F C 1.210 177.012 175.800 0.004 0.000 1.090 257 F CA 0.215 58.234 58.000 0.032 0.000 0.945 257 F CB 1.853 40.908 39.000 0.093 0.000 1.156 257 F HN 0.745 nan 8.300 nan 0.000 0.463 258 G N 2.084 110.973 108.800 0.149 0.000 2.725 258 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 258 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 258 G C -1.410 173.495 174.900 0.009 0.000 1.357 258 G CA -0.962 44.167 45.100 0.049 0.000 0.866 258 G HN 0.712 nan 8.290 nan 0.000 0.548 259 I N 0.941 121.505 120.570 -0.011 0.000 2.465 259 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 259 I C 0.878 176.983 176.117 -0.020 0.000 1.014 259 I CA -0.611 60.679 61.300 -0.018 0.000 1.093 259 I CB 2.006 40.001 38.000 -0.008 0.000 1.267 259 I HN 1.043 nan 8.210 nan 0.000 0.431 260 A N 5.275 128.073 122.820 -0.038 0.000 2.545 260 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 260 A C 0.085 177.650 177.584 -0.033 0.000 1.340 260 A CA 0.067 52.074 52.037 -0.050 0.000 1.016 260 A CB -0.609 18.345 19.000 -0.076 0.000 1.122 260 A HN 0.678 nan 8.150 nan 0.000 0.537 261 S N 1.615 117.304 115.700 -0.018 0.000 2.549 261 S HA 0.898 5.368 4.470 -0.000 0.000 0.280 261 S C 0.365 174.953 174.600 -0.019 0.000 1.109 261 S CA 0.072 58.268 58.200 -0.006 0.000 0.905 261 S CB 1.466 64.681 63.200 0.025 0.000 1.081 261 S HN 2.479 nan 8.310 nan 0.000 0.477 262 G N 1.686 110.466 108.800 -0.032 0.000 2.520 262 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.248 262 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.248 262 G C -0.238 174.570 174.900 -0.154 0.000 1.161 262 G CA -0.179 44.877 45.100 -0.073 0.000 0.946 262 G HN 1.477 nan 8.290 nan 0.000 0.565 263 T N 1.624 115.974 114.554 -0.341 0.000 2.817 263 T HA 0.585 4.935 4.350 -0.000 0.000 0.293 263 T C 0.729 175.238 174.700 -0.318 0.000 0.964 263 T CA 0.567 62.426 62.100 -0.402 0.000 1.085 263 T CB 1.231 69.704 68.868 -0.659 0.000 0.921 263 T HN 1.488 nan 8.240 nan 0.000 0.502 264 S N 2.759 118.382 115.700 -0.129 0.000 2.616 264 S HA 0.809 5.279 4.470 -0.000 0.000 0.277 264 S C -0.497 174.125 174.600 0.037 0.000 1.234 264 S CA -0.944 57.199 58.200 -0.095 0.000 1.028 264 S CB 0.352 63.467 63.200 -0.141 0.000 0.988 264 S HN 0.671 nan 8.310 nan 0.000 0.522 265 F N -0.718 119.147 119.950 -0.142 0.000 2.613 265 F HA 0.906 5.433 4.527 -0.000 0.000 0.314 265 F C -0.509 175.073 175.800 -0.362 0.000 1.075 265 F CA -0.712 57.129 58.000 -0.264 0.000 0.945 265 F CB 1.493 40.123 39.000 -0.616 0.000 1.310 265 F HN 0.898 nan 8.300 nan 0.000 0.467 266 S N 1.766 117.366 115.700 -0.167 0.000 2.615 266 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 266 S C -1.576 173.007 174.600 -0.029 0.000 1.161 266 S CA -0.997 57.078 58.200 -0.209 0.000 0.817 266 S CB 1.898 64.991 63.200 -0.178 0.000 1.131 266 S HN 1.102 nan 8.310 nan 0.000 0.467 267 I N -0.676 119.857 120.570 -0.062 0.000 2.439 267 I HA 0.501 4.671 4.170 -0.000 0.000 0.285 267 I C -2.883 173.156 176.117 -0.130 0.000 1.021 267 I CA -2.418 58.860 61.300 -0.037 0.000 1.091 267 I CB 1.100 38.986 38.000 -0.189 0.000 1.242 267 I HN 0.437 nan 8.210 nan 0.000 0.439 268 P HA 0.353 nan 4.420 nan 0.000 0.263 268 P C -0.502 176.657 177.300 -0.236 0.000 1.601 268 P CA 0.185 63.149 63.100 -0.226 0.000 1.161 268 P CB 0.047 31.515 31.700 -0.386 0.000 1.730 269 I N -0.980 119.470 120.570 -0.200 0.000 2.608 269 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 269 I C -0.433 175.621 176.117 -0.104 0.000 1.049 269 I CA -1.218 59.985 61.300 -0.162 0.000 1.063 269 I CB 2.985 40.856 38.000 -0.214 0.000 1.248 269 I HN 0.001 nan 8.210 nan 0.000 0.424 270 E N 2.336 122.494 120.200 -0.071 0.000 2.392 270 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 270 E C 0.234 176.838 176.600 0.007 0.000 0.924 270 E CA -0.705 55.670 56.400 -0.042 0.000 0.784 270 E CB 2.005 31.656 29.700 -0.080 0.000 1.292 270 E HN 1.077 nan 8.360 nan 0.000 0.447 271 G N 1.109 109.922 108.800 0.022 0.000 2.168 271 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.257 271 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.257 271 G C 0.040 174.962 174.900 0.038 0.000 0.997 271 G CA 0.729 45.845 45.100 0.026 0.000 0.708 271 G HN 0.505 nan 8.290 nan 0.000 0.520 272 S N -1.137 114.604 115.700 0.068 0.000 2.593 272 S HA 0.826 5.296 4.470 -0.000 0.000 0.297 272 S C -0.539 174.125 174.600 0.107 0.000 1.112 272 S CA -0.850 57.399 58.200 0.083 0.000 1.043 272 S CB 2.799 66.060 63.200 0.102 0.000 1.054 272 S HN 1.345 nan 8.310 nan 0.000 0.516 273 L N 2.506 123.776 121.223 0.077 0.000 2.356 273 L HA 0.602 4.942 4.340 -0.000 0.000 0.277 273 L C -0.982 175.951 176.870 0.105 0.000 0.996 273 L CA -0.700 54.204 54.840 0.105 0.000 0.822 273 L CB 1.761 43.823 42.059 0.005 0.000 1.256 273 L HN 0.651 nan 8.230 nan 0.000 0.413 274 V N 4.236 124.224 119.914 0.123 0.000 2.479 274 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 274 V C 1.193 177.310 176.094 0.039 0.000 1.031 274 V CA 0.723 63.048 62.300 0.042 0.000 1.038 274 V CB 0.664 32.486 31.823 -0.002 0.000 0.981 274 V HN 0.975 nan 8.190 nan 0.000 0.478 275 T N 0.558 115.106 114.554 -0.009 0.000 3.040 275 T HA 0.553 4.903 4.350 -0.000 0.000 0.266 275 T C 0.517 175.163 174.700 -0.091 0.000 1.005 275 T CA 0.308 62.414 62.100 0.010 0.000 0.906 275 T CB 0.522 69.400 68.868 0.016 0.000 1.082 275 T HN 1.068 nan 8.240 nan 0.000 0.531 276 G N 0.171 108.817 108.800 -0.257 0.000 2.441 276 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 276 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 276 G C -2.332 172.116 174.900 -0.754 0.000 1.393 276 G CA -0.936 43.858 45.100 -0.510 0.000 0.796 276 G HN 0.136 nan 8.290 nan 0.000 0.494 277 F N 0.832 120.353 119.950 -0.716 0.000 2.601 277 F HA 0.672 5.199 4.527 -0.000 0.000 0.309 277 F C 0.109 175.715 175.800 -0.323 0.000 1.089 277 F CA -0.656 57.091 58.000 -0.422 0.000 0.940 277 F CB 2.712 41.565 39.000 -0.245 0.000 1.273 277 F HN 0.748 nan 8.300 nan 0.000 0.450 278 H N -0.008 118.876 119.070 -0.311 0.000 2.928 278 H HA 0.940 5.496 4.556 0.000 0.000 0.371 278 H C -0.579 174.151 175.328 -0.998 0.000 1.186 278 H CA -1.208 54.414 56.048 -0.710 0.000 1.134 278 H CB 1.789 31.251 29.762 -0.501 0.000 1.824 278 H HN 0.886 nan 8.280 nan 0.000 0.554 279 G N 0.694 108.679 108.800 -1.358 0.000 2.360 279 G HA2 0.360 4.320 3.960 -0.000 0.000 0.276 279 G HA3 0.360 4.320 3.960 -0.000 0.000 0.276 279 G C -1.930 172.644 174.900 -0.544 0.000 1.256 279 G CA -1.085 43.541 45.100 -0.790 0.000 0.890 279 G HN 0.615 nan 8.290 nan 0.000 0.486 280 K N -0.114 120.254 120.400 -0.053 0.000 2.464 280 K HA 0.722 5.042 4.320 -0.000 0.000 0.253 280 K C -0.709 176.070 176.600 0.298 0.000 0.933 280 K CA -0.629 55.746 56.287 0.148 0.000 0.801 280 K CB 2.338 34.880 32.500 0.070 0.000 1.271 280 K HN 0.880 nan 8.250 nan 0.000 0.430 281 S N -0.181 115.710 115.700 0.318 0.000 2.570 281 S HA 0.840 5.310 4.470 -0.000 0.000 0.286 281 S C -0.108 174.587 174.600 0.157 0.000 1.099 281 S CA -0.524 57.832 58.200 0.261 0.000 0.913 281 S CB 2.099 65.486 63.200 0.313 0.000 1.085 281 S HN 0.732 nan 8.310 nan 0.000 0.480 282 G N 0.014 108.860 108.800 0.077 0.000 3.009 282 G HA2 0.295 4.255 3.960 -0.000 0.000 0.193 282 G HA3 0.295 4.255 3.960 -0.000 0.000 0.193 282 G C 0.031 174.925 174.900 -0.010 0.000 1.636 282 G CA -0.176 44.916 45.100 -0.013 0.000 0.832 282 G HN 0.554 nan 8.290 nan 0.000 0.795 283 Y N 0.637 120.695 120.300 -0.403 0.000 2.200 283 Y HA 0.227 4.777 4.550 -0.000 0.000 0.290 283 Y C 1.001 176.592 175.900 -0.514 0.000 1.137 283 Y CA 0.014 57.713 58.100 -0.668 0.000 1.163 283 Y CB -0.417 37.243 38.460 -1.334 0.000 0.988 283 Y HN 0.216 nan 8.280 nan 0.000 0.518 284 Y N -2.273 118.088 120.300 0.103 0.000 2.693 284 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 284 Y C -0.247 175.711 175.900 0.097 0.000 1.092 284 Y CA -1.608 56.532 58.100 0.067 0.000 1.131 284 Y CB 1.111 39.599 38.460 0.048 0.000 1.318 284 Y HN -0.457 nan 8.280 nan 0.000 0.510 285 L N 2.166 123.565 121.223 0.293 0.000 2.385 285 L HA 0.112 4.452 4.340 -0.000 0.000 0.285 285 L C -0.586 176.440 176.870 0.261 0.000 1.125 285 L CA 0.336 55.335 54.840 0.265 0.000 0.890 285 L CB 0.245 42.451 42.059 0.244 0.000 1.251 285 L HN 0.852 nan 8.230 nan 0.000 0.445 286 D N 1.184 121.730 120.400 0.243 0.000 2.084 286 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 286 D C 0.410 176.813 176.300 0.171 0.000 0.985 286 D CA 1.260 55.386 54.000 0.209 0.000 0.826 286 D CB 0.289 41.192 40.800 0.172 0.000 0.978 286 D HN 0.574 nan 8.370 nan 0.000 0.456 287 S N -0.915 114.880 115.700 0.158 0.000 2.556 287 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 287 S C -1.029 173.647 174.600 0.127 0.000 1.135 287 S CA -1.034 57.210 58.200 0.074 0.000 0.858 287 S CB 2.115 65.296 63.200 -0.031 0.000 1.114 287 S HN 0.161 nan 8.310 nan 0.000 0.468 288 I N 0.619 121.247 120.570 0.098 0.000 2.841 288 I HA 0.765 4.935 4.170 -0.000 0.000 0.298 288 I C -0.346 175.783 176.117 0.021 0.000 1.304 288 I CA -0.174 61.209 61.300 0.139 0.000 1.019 288 I CB 1.971 40.237 38.000 0.443 0.000 1.282 288 I HN 1.105 nan 8.210 nan 0.000 0.432 289 G N 5.984 114.578 108.800 -0.344 0.000 2.766 289 G HA2 0.707 4.667 3.960 -0.000 0.000 0.288 289 G HA3 0.707 4.667 3.960 -0.000 0.000 0.288 289 G C -1.482 173.043 174.900 -0.625 0.000 1.408 289 G CA -0.787 44.027 45.100 -0.476 0.000 0.852 289 G HN 0.803 nan 8.290 nan 0.000 0.487 290 I N -2.703 117.667 120.570 -0.333 0.000 2.910 290 I HA 0.740 4.910 4.170 -0.000 0.000 0.310 290 I C -1.424 174.481 176.117 -0.353 0.000 1.043 290 I CA -1.439 59.615 61.300 -0.409 0.000 1.053 290 I CB 2.289 40.161 38.000 -0.212 0.000 1.242 290 I HN 0.430 nan 8.210 nan 0.000 0.452 291 Y N 2.722 122.908 120.300 -0.191 0.000 2.360 291 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 291 Y C 0.075 175.928 175.900 -0.079 0.000 1.039 291 Y CA -0.826 57.213 58.100 -0.102 0.000 1.109 291 Y CB 2.177 40.542 38.460 -0.158 0.000 1.201 291 Y HN 0.519 nan 8.280 nan 0.000 0.458 292 V N 0.341 120.364 119.914 0.183 0.000 2.876 292 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 292 V C -1.184 174.975 176.094 0.108 0.000 1.085 292 V CA -1.247 61.140 62.300 0.145 0.000 0.945 292 V CB 1.980 33.936 31.823 0.221 0.000 1.017 292 V HN 0.761 nan 8.190 nan 0.000 0.428 293 K N 2.866 123.308 120.400 0.070 0.000 2.318 293 K HA 0.692 5.012 4.320 -0.000 0.000 0.249 293 K C -2.944 173.674 176.600 0.031 0.000 0.942 293 K CA -2.291 54.016 56.287 0.033 0.000 0.808 293 K CB 2.673 35.174 32.500 0.001 0.000 1.189 293 K HN 0.563 nan 8.250 nan 0.000 0.428 294 P HA 0.083 nan 4.420 nan 0.000 0.268 294 P C -1.116 176.158 177.300 -0.043 0.000 1.205 294 P CA -0.070 63.031 63.100 0.001 0.000 0.771 294 P CB 0.499 32.197 31.700 -0.005 0.000 0.858 295 R N 2.535 122.994 120.500 -0.067 0.000 2.204 295 R HA 0.136 4.476 4.340 -0.000 0.000 0.341 295 R C -0.272 175.959 176.300 -0.116 0.000 1.035 295 R CA -0.263 55.761 56.100 -0.127 0.000 0.887 295 R CB 0.306 30.482 30.300 -0.208 0.000 1.114 295 R HN 0.425 nan 8.270 nan 0.000 0.473 296 D N 3.765 124.098 120.400 -0.112 0.000 3.168 296 D HA 0.062 4.702 4.640 -0.000 0.000 0.255 296 D C 1.454 177.673 176.300 -0.135 0.000 1.314 296 D CA -0.100 53.835 54.000 -0.108 0.000 0.900 296 D CB 0.352 41.097 40.800 -0.092 0.000 1.072 296 D HN 0.540 nan 8.370 nan 0.000 0.487 297 V N 0.291 120.104 119.914 -0.168 0.000 2.828 297 V HA -0.089 4.031 4.120 -0.000 0.000 0.260 297 V C 1.247 177.231 176.094 -0.184 0.000 1.101 297 V CA 1.218 63.389 62.300 -0.215 0.000 1.123 297 V CB -0.312 31.318 31.823 -0.321 0.000 0.704 297 V HN 0.207 nan 8.190 nan 0.000 0.493 298 E N 0.645 120.760 120.200 -0.143 0.000 2.129 298 E HA 0.474 4.824 4.350 -0.000 0.000 0.283 298 E C 0.689 177.223 176.600 -0.111 0.000 1.080 298 E CA 0.755 57.085 56.400 -0.117 0.000 0.867 298 E CB 0.985 30.630 29.700 -0.091 0.000 1.056 298 E HN 0.524 nan 8.360 nan 0.000 0.404 299 G N 2.671 111.403 108.800 -0.114 0.000 4.262 299 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.140 299 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.140 299 G C -0.034 174.810 174.900 -0.093 0.000 1.200 299 G CA 0.276 45.313 45.100 -0.104 0.000 1.048 299 G HN 0.463 nan 8.290 nan 0.000 0.358 300 S N 0.614 116.236 115.700 -0.131 0.000 2.489 300 S HA 0.695 5.165 4.470 -0.000 0.000 0.291 300 S C 0.011 174.593 174.600 -0.031 0.000 1.151 300 S CA -0.630 57.513 58.200 -0.096 0.000 1.082 300 S CB 0.786 63.890 63.200 -0.161 0.000 1.019 300 S HN 0.335 nan 8.310 nan 0.000 0.492 301 I N 3.527 124.121 120.570 0.039 0.000 2.529 301 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 301 I C 0.633 176.865 176.117 0.192 0.000 1.082 301 I CA -0.075 61.274 61.300 0.081 0.000 1.406 301 I CB 1.450 39.490 38.000 0.067 0.000 1.405 301 I HN 0.641 nan 8.210 nan 0.000 0.548 302 S N 7.121 122.925 115.700 0.174 0.000 2.472 302 S HA 0.722 5.192 4.470 -0.000 0.000 0.303 302 S C -0.732 173.907 174.600 0.064 0.000 1.099 302 S CA -0.635 57.685 58.200 0.201 0.000 1.077 302 S CB 0.690 63.982 63.200 0.153 0.000 1.031 302 S HN 0.428 nan 8.310 nan 0.000 0.487 303 I N 3.579 124.170 120.570 0.036 0.000 2.608 303 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 303 I C 0.824 176.705 176.117 -0.392 0.000 1.049 303 I CA -0.533 60.712 61.300 -0.091 0.000 1.063 303 I CB 1.546 39.575 38.000 0.049 0.000 1.248 303 I HN 1.009 nan 8.210 nan 0.000 0.424 304 G N 6.168 114.503 108.800 -0.775 0.000 2.584 304 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.229 304 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.229 304 G C -2.933 171.624 174.900 -0.572 0.000 1.320 304 G CA -0.860 43.487 45.100 -1.256 0.000 0.891 304 G HN 0.484 nan 8.290 nan 0.000 0.573 305 P HA 0.412 nan 4.420 nan 0.000 0.274 305 P C -0.256 176.570 177.300 -0.790 0.000 1.256 305 P CA -0.267 62.451 63.100 -0.636 0.000 0.795 305 P CB 0.440 31.890 31.700 -0.416 0.000 1.038 306 W N -0.523 120.490 121.300 -0.477 0.000 2.647 306 W HA 0.539 5.199 4.660 0.000 0.000 0.353 306 W C 0.656 176.733 176.519 -0.736 0.000 1.080 306 W CA 0.357 57.303 57.345 -0.665 0.000 1.208 306 W CB 1.771 30.584 29.460 -1.078 0.000 1.396 306 W HN 0.835 nan 8.180 nan 0.000 0.573 307 G N 0.234 108.501 108.800 -0.889 0.000 2.352 307 G HA2 0.154 4.114 3.960 -0.000 0.000 0.324 307 G HA3 0.154 4.114 3.960 -0.000 0.000 0.324 307 G C -0.375 174.235 174.900 -0.484 0.000 1.249 307 G CA -0.558 44.087 45.100 -0.757 0.000 1.053 307 G HN 0.792 nan 8.290 nan 0.000 0.492 308 G N -1.164 107.534 108.800 -0.171 0.000 2.588 308 G HA2 0.601 4.561 3.960 -0.000 0.000 0.281 308 G HA3 0.601 4.561 3.960 -0.000 0.000 0.281 308 G C 1.225 176.104 174.900 -0.035 0.000 1.236 308 G CA 1.124 46.196 45.100 -0.047 0.000 0.969 308 G HN 1.994 nan 8.290 nan 0.000 0.504 309 S N -0.983 114.719 115.700 0.004 0.000 2.557 309 S HA 0.344 4.814 4.470 -0.000 0.000 0.223 309 S C 1.108 175.733 174.600 0.042 0.000 0.969 309 S CA 0.175 58.378 58.200 0.004 0.000 0.927 309 S CB 0.081 63.277 63.200 -0.007 0.000 0.806 309 S HN 0.865 nan 8.310 nan 0.000 0.489 310 G N 0.350 109.201 108.800 0.085 0.000 2.563 310 G HA2 0.566 4.526 3.960 -0.000 0.000 0.283 310 G HA3 0.566 4.526 3.960 -0.000 0.000 0.283 310 G C 0.542 175.520 174.900 0.131 0.000 1.309 310 G CA -0.111 45.061 45.100 0.119 0.000 1.022 310 G HN 1.345 nan 8.290 nan 0.000 0.501 311 G N -1.068 107.821 108.800 0.149 0.000 2.814 311 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.677 311 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.677 311 G C -0.790 174.192 174.900 0.137 0.000 1.429 311 G CA -0.125 45.068 45.100 0.156 0.000 0.868 311 G HN 0.720 nan 8.290 nan 0.000 0.553 312 D N 1.491 121.991 120.400 0.167 0.000 2.175 312 D HA 0.532 5.172 4.640 -0.000 0.000 0.248 312 D C -2.068 174.364 176.300 0.220 0.000 1.047 312 D CA -0.804 53.294 54.000 0.164 0.000 0.883 312 D CB 1.525 42.421 40.800 0.160 0.000 1.180 312 D HN 0.220 nan 8.370 nan 0.000 0.438 313 P HA 0.203 nan 4.420 nan 0.000 0.275 313 P C -0.437 176.938 177.300 0.126 0.000 1.228 313 P CA -0.466 62.652 63.100 0.030 0.000 0.786 313 P CB 0.541 32.239 31.700 -0.003 0.000 0.927 314 W N 0.017 121.295 121.300 -0.037 0.000 3.042 314 W HA 0.682 5.342 4.660 -0.000 0.000 0.342 314 W C -1.417 175.050 176.519 -0.086 0.000 1.240 314 W CA -1.119 56.159 57.345 -0.111 0.000 1.166 314 W CB 0.811 30.058 29.460 -0.355 0.000 1.469 314 W HN 0.497 nan 8.180 nan 0.000 0.579 315 S N 0.474 116.346 115.700 0.286 0.000 2.570 315 S HA 0.719 5.189 4.470 -0.000 0.000 0.270 315 S C -2.182 172.774 174.600 0.594 0.000 1.149 315 S CA -0.678 57.730 58.200 0.345 0.000 0.837 315 S CB 2.901 66.322 63.200 0.368 0.000 1.124 315 S HN 0.882 nan 8.310 nan 0.000 0.465 316 Y N 0.634 121.231 120.300 0.494 0.000 2.358 316 Y HA 0.565 5.114 4.550 -0.000 0.000 0.324 316 Y C -1.386 174.736 175.900 0.370 0.000 1.123 316 Y CA -0.150 58.224 58.100 0.456 0.000 1.067 316 Y CB 1.921 40.724 38.460 0.572 0.000 1.230 316 Y HN 0.887 nan 8.280 nan 0.000 0.429 317 T N 5.875 120.255 114.554 -0.291 0.000 2.792 317 T HA 0.738 5.088 4.350 -0.000 0.000 0.280 317 T C -0.167 174.167 174.700 -0.609 0.000 0.990 317 T CA -0.337 61.596 62.100 -0.278 0.000 0.960 317 T CB 1.124 69.912 68.868 -0.133 0.000 0.939 317 T HN 0.855 nan 8.240 nan 0.000 0.439 318 A N 2.645 125.192 122.820 -0.456 0.000 2.466 318 A HA 0.249 4.569 4.320 -0.000 0.000 0.238 318 A C 1.451 178.897 177.584 -0.230 0.000 1.074 318 A CA -0.260 51.571 52.037 -0.342 0.000 0.774 318 A CB -0.067 18.843 19.000 -0.150 0.000 1.015 318 A HN 0.897 nan 8.150 nan 0.000 0.498 319 N N 0.028 118.623 118.700 -0.175 0.000 2.290 319 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 319 N C 1.158 176.588 175.510 -0.133 0.000 1.016 319 N CA 1.969 54.943 53.050 -0.128 0.000 0.871 319 N CB 0.160 38.589 38.487 -0.098 0.000 0.987 319 N HN 0.831 nan 8.380 nan 0.000 0.431 320 E N -1.982 118.100 120.200 -0.196 0.000 3.130 320 E HA 0.384 4.734 4.350 -0.000 0.000 0.264 320 E C -0.496 175.724 176.600 -0.633 0.000 1.006 320 E CA -0.130 56.087 56.400 -0.305 0.000 0.973 320 E CB 0.447 29.994 29.700 -0.255 0.000 3.001 320 E HN 0.119 nan 8.360 nan 0.000 0.586 321 G N 1.166 109.317 108.800 -1.080 0.000 2.643 321 G HA2 0.509 4.469 3.960 -0.000 0.000 0.305 321 G HA3 0.509 4.469 3.960 -0.000 0.000 0.305 321 G C -0.864 173.576 174.900 -0.767 0.000 1.387 321 G CA -0.648 43.443 45.100 -1.681 0.000 0.982 321 G HN 0.275 nan 8.290 nan 0.000 0.501 322 I N 2.108 122.486 120.570 -0.320 0.000 2.587 322 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 322 I C 1.135 177.281 176.117 0.048 0.000 1.134 322 I CA 0.195 61.506 61.300 0.018 0.000 1.410 322 I CB 0.966 39.101 38.000 0.226 0.000 1.392 322 I HN 0.691 nan 8.210 nan 0.000 0.545 323 N N 4.169 122.896 118.700 0.044 0.000 2.482 323 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 323 N C 0.222 175.740 175.510 0.014 0.000 1.039 323 N CA 0.106 53.190 53.050 0.057 0.000 0.884 323 N CB 0.764 39.261 38.487 0.018 0.000 1.113 323 N HN 0.614 nan 8.380 nan 0.000 0.440 324 Q N 0.696 120.488 119.800 -0.013 0.000 2.309 324 Q HA 0.457 4.797 4.340 -0.000 0.000 0.273 324 Q C -1.891 174.030 176.000 -0.132 0.000 1.040 324 Q CA -0.495 55.250 55.803 -0.097 0.000 0.834 324 Q CB 2.333 31.011 28.738 -0.101 0.000 1.345 324 Q HN 0.098 nan 8.270 nan 0.000 0.414 325 I N 3.773 124.179 120.570 -0.272 0.000 2.465 325 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 325 I C -0.816 175.024 176.117 -0.462 0.000 1.014 325 I CA -0.931 60.110 61.300 -0.432 0.000 1.093 325 I CB 1.775 39.363 38.000 -0.687 0.000 1.267 325 I HN 0.505 nan 8.210 nan 0.000 0.431 326 I N 7.083 127.368 120.570 -0.475 0.000 2.330 326 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 326 I C -0.530 175.329 176.117 -0.430 0.000 1.001 326 I CA -0.078 60.973 61.300 -0.416 0.000 1.193 326 I CB 1.092 38.916 38.000 -0.294 0.000 1.345 326 I HN 0.329 nan 8.210 nan 0.000 0.461 327 I N 6.778 127.056 120.570 -0.487 0.000 2.378 327 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 327 I C -0.811 175.094 176.117 -0.354 0.000 0.992 327 I CA -0.498 60.567 61.300 -0.392 0.000 1.154 327 I CB 0.804 38.483 38.000 -0.534 0.000 1.315 327 I HN 0.282 nan 8.210 nan 0.000 0.448 328 Y N 4.656 124.821 120.300 -0.226 0.000 2.320 328 Y HA 0.778 5.329 4.550 0.000 0.000 0.334 328 Y C 0.372 176.206 175.900 -0.111 0.000 1.055 328 Y CA -0.369 57.635 58.100 -0.160 0.000 1.143 328 Y CB 1.712 40.081 38.460 -0.152 0.000 1.193 328 Y HN 0.680 nan 8.280 nan 0.000 0.477 329 A N 1.718 124.555 122.820 0.029 0.000 2.539 329 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 329 A C -0.296 177.295 177.584 0.011 0.000 1.073 329 A CA 0.078 52.129 52.037 0.023 0.000 0.700 329 A CB 1.383 20.427 19.000 0.073 0.000 1.296 329 A HN 0.841 nan 8.150 nan 0.000 0.405 330 G N -0.561 108.222 108.800 -0.028 0.000 3.420 330 G HA2 0.404 4.364 3.960 -0.000 0.000 0.183 330 G HA3 0.404 4.364 3.960 -0.000 0.000 0.183 330 G C 0.916 175.800 174.900 -0.027 0.000 1.315 330 G CA 0.861 45.946 45.100 -0.024 0.000 0.958 330 G HN 0.786 nan 8.290 nan 0.000 0.745 331 S N 1.207 116.882 115.700 -0.042 0.000 2.453 331 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 331 S C 0.797 175.343 174.600 -0.091 0.000 1.005 331 S CA 1.123 59.318 58.200 -0.008 0.000 0.949 331 S CB -0.333 62.941 63.200 0.123 0.000 0.774 331 S HN 0.708 nan 8.310 nan 0.000 0.510 332 N N -0.182 118.359 118.700 -0.266 0.000 3.157 332 N HA 0.279 5.019 4.740 -0.000 0.000 0.291 332 N C -1.505 173.889 175.510 -0.192 0.000 1.515 332 N CA -0.816 52.069 53.050 -0.275 0.000 0.807 332 N CB 0.288 38.454 38.487 -0.535 0.000 1.672 332 N HN -0.168 nan 8.380 nan 0.000 0.592 333 I N 1.678 122.190 120.570 -0.097 0.000 2.315 333 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 333 I C 1.184 177.300 176.117 -0.002 0.000 1.006 333 I CA -0.434 60.864 61.300 -0.004 0.000 1.265 333 I CB 1.009 39.061 38.000 0.086 0.000 1.387 333 I HN 0.536 nan 8.210 nan 0.000 0.475 334 K N 3.716 124.128 120.400 0.019 0.000 2.166 334 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 334 K C 0.587 177.197 176.600 0.018 0.000 1.052 334 K CA 0.552 56.889 56.287 0.083 0.000 0.969 334 K CB 0.081 32.603 32.500 0.036 0.000 0.761 334 K HN 0.721 nan 8.250 nan 0.000 0.459 335 S N -0.994 114.704 115.700 -0.004 0.000 2.567 335 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 335 S C -1.276 173.264 174.600 -0.099 0.000 1.152 335 S CA -0.897 57.253 58.200 -0.082 0.000 0.835 335 S CB 1.807 64.894 63.200 -0.188 0.000 1.115 335 S HN -0.127 nan 8.310 nan 0.000 0.459 336 V N 0.585 120.373 119.914 -0.210 0.000 3.007 336 V HA 0.991 5.111 4.120 -0.000 0.000 0.311 336 V C -0.635 175.059 176.094 -0.667 0.000 1.120 336 V CA 0.135 62.202 62.300 -0.388 0.000 0.980 336 V CB 1.855 33.506 31.823 -0.286 0.000 1.033 336 V HN 1.907 nan 8.190 nan 0.000 0.429 337 A N 4.255 126.497 122.820 -0.962 0.000 2.594 337 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 337 A C -1.806 175.065 177.584 -1.188 0.000 1.071 337 A CA -0.447 50.990 52.037 -1.001 0.000 0.685 337 A CB 1.589 20.234 19.000 -0.592 0.000 1.285 337 A HN 0.732 nan 8.150 nan 0.000 0.405 338 F N 0.507 120.201 119.950 -0.427 0.000 2.588 338 F HA 0.661 5.188 4.527 -0.000 0.000 0.310 338 F C 0.253 175.840 175.800 -0.355 0.000 1.082 338 F CA -0.539 57.206 58.000 -0.424 0.000 0.929 338 F CB 2.646 41.296 39.000 -0.582 0.000 1.254 338 F HN 0.474 nan 8.300 nan 0.000 0.455 339 K N 1.094 121.498 120.400 0.008 0.000 2.443 339 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 339 K C -1.696 174.963 176.600 0.098 0.000 0.972 339 K CA -1.085 55.221 56.287 0.031 0.000 0.833 339 K CB 2.641 35.122 32.500 -0.031 0.000 1.317 339 K HN 0.701 nan 8.250 nan 0.000 0.441 340 D N -0.973 119.481 120.400 0.091 0.000 2.493 340 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 340 D C 0.602 176.875 176.300 -0.045 0.000 1.049 340 D CA -0.579 53.432 54.000 0.017 0.000 1.008 340 D CB 1.287 42.109 40.800 0.036 0.000 1.398 340 D HN 0.503 nan 8.370 nan 0.000 0.513 341 T N -2.323 112.159 114.554 -0.119 0.000 3.051 341 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 341 T C 1.395 176.086 174.700 -0.014 0.000 1.127 341 T CA 1.206 63.270 62.100 -0.061 0.000 1.107 341 T CB -0.501 68.383 68.868 0.026 0.000 0.898 341 T HN 0.400 nan 8.240 nan 0.000 0.517 342 S N 0.089 115.782 115.700 -0.012 0.000 2.556 342 S HA 0.501 4.971 4.470 -0.000 0.000 0.216 342 S C 1.677 176.264 174.600 -0.022 0.000 0.970 342 S CA 0.129 58.338 58.200 0.015 0.000 0.912 342 S CB -0.310 62.881 63.200 -0.015 0.000 0.790 342 S HN 1.134 nan 8.310 nan 0.000 0.504 343 G N 0.747 109.533 108.800 -0.023 0.000 2.131 343 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 343 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 343 G C -0.289 174.610 174.900 -0.003 0.000 0.990 343 G CA 0.048 45.134 45.100 -0.022 0.000 0.671 343 G HN 0.649 nan 8.290 nan 0.000 0.521 344 L N 1.724 122.966 121.223 0.033 0.000 2.283 344 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 344 L C -0.886 176.102 176.870 0.197 0.000 1.073 344 L CA -0.628 54.275 54.840 0.105 0.000 0.822 344 L CB 0.770 42.896 42.059 0.112 0.000 1.186 344 L HN 0.074 nan 8.230 nan 0.000 0.436 345 D N 3.298 123.779 120.400 0.135 0.000 2.303 345 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 345 D C -0.045 176.280 176.300 0.041 0.000 1.068 345 D CA -0.089 53.943 54.000 0.053 0.000 0.830 345 D CB 1.642 42.432 40.800 -0.018 0.000 1.109 345 D HN 0.584 nan 8.370 nan 0.000 0.496 346 S N 0.791 116.423 115.700 -0.114 0.000 2.589 346 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 346 S C 0.631 175.023 174.600 -0.346 0.000 1.342 346 S CA -0.833 57.286 58.200 -0.134 0.000 1.005 346 S CB 0.918 63.986 63.200 -0.221 0.000 0.909 346 S HN 0.504 nan 8.310 nan 0.000 0.555 347 A N 1.600 124.118 122.820 -0.503 0.000 2.455 347 A HA 0.432 4.752 4.320 -0.000 0.000 0.244 347 A C 0.700 177.599 177.584 -1.140 0.000 1.099 347 A CA -0.177 51.418 52.037 -0.736 0.000 0.786 347 A CB -0.644 17.925 19.000 -0.718 0.000 1.051 347 A HN 0.880 nan 8.150 nan 0.000 0.508 348 T N 1.364 115.413 114.554 -0.842 0.000 2.749 348 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 348 T C -0.688 173.500 174.700 -0.853 0.000 0.936 348 T CA 0.506 62.136 62.100 -0.783 0.000 1.060 348 T CB -0.406 68.178 68.868 -0.473 0.000 0.904 348 T HN 0.309 nan 8.240 nan 0.000 0.500 349 F N 3.053 122.689 119.950 -0.523 0.000 2.334 349 F HA 0.577 5.104 4.527 -0.000 0.000 0.367 349 F C 1.249 176.814 175.800 -0.391 0.000 1.115 349 F CA -0.189 57.444 58.000 -0.612 0.000 1.116 349 F CB 0.677 38.888 39.000 -1.316 0.000 1.230 349 F HN 0.918 nan 8.300 nan 0.000 0.484 350 G N 1.003 109.725 108.800 -0.131 0.000 2.483 350 G HA2 0.342 4.302 3.960 -0.000 0.000 0.521 350 G HA3 0.342 4.302 3.960 -0.000 0.000 0.521 350 G C 0.295 175.063 174.900 -0.220 0.000 1.278 350 G CA -0.257 44.763 45.100 -0.132 0.000 0.965 350 G HN 1.448 nan 8.290 nan 0.000 0.504 351 G N -2.417 106.229 108.800 -0.256 0.000 2.221 351 G HA2 0.014 3.974 3.960 -0.000 0.000 0.265 351 G HA3 0.014 3.974 3.960 -0.000 0.000 0.265 351 G C 1.149 175.876 174.900 -0.287 0.000 1.041 351 G CA 1.192 46.113 45.100 -0.299 0.000 0.807 351 G HN 1.809 nan 8.290 nan 0.000 0.502 352 V N -0.138 119.611 119.914 -0.275 0.000 2.788 352 V HA 0.094 4.214 4.120 -0.000 0.000 0.251 352 V C 1.514 177.497 176.094 -0.186 0.000 1.068 352 V CA 1.305 63.479 62.300 -0.211 0.000 1.090 352 V CB -0.012 31.709 31.823 -0.171 0.000 0.710 352 V HN 0.567 nan 8.190 nan 0.000 0.467 353 N N 1.350 119.913 118.700 -0.228 0.000 2.401 353 N HA 0.119 4.859 4.740 -0.000 0.000 0.255 353 N C -1.659 173.766 175.510 -0.141 0.000 1.110 353 N CA -1.932 51.027 53.050 -0.152 0.000 0.949 353 N CB 1.673 40.068 38.487 -0.153 0.000 1.110 353 N HN 0.123 nan 8.380 nan 0.000 0.490 354 P HA -0.037 nan 4.420 nan 0.000 0.230 354 P C 0.321 177.588 177.300 -0.054 0.000 1.158 354 P CA 0.973 64.019 63.100 -0.090 0.000 0.769 354 P CB 0.352 32.010 31.700 -0.069 0.000 0.807 355 K N -0.640 119.755 120.400 -0.009 0.000 2.432 355 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 355 K C 0.324 176.862 176.600 -0.104 0.000 1.038 355 K CA 0.621 56.938 56.287 0.049 0.000 0.986 355 K CB -0.031 32.620 32.500 0.252 0.000 0.782 355 K HN 0.028 nan 8.250 nan 0.000 0.485 356 D N 0.068 120.333 120.400 -0.225 0.000 2.586 356 D HA 0.036 4.676 4.640 -0.000 0.000 0.254 356 D C -0.058 176.138 176.300 -0.175 0.000 1.248 356 D CA -0.111 53.683 54.000 -0.343 0.000 0.843 356 D CB 0.613 40.980 40.800 -0.720 0.000 1.332 356 D HN 0.051 nan 8.370 nan 0.000 0.523 357 T N -1.423 113.052 114.554 -0.131 0.000 3.003 357 T HA 0.519 4.869 4.350 -0.000 0.000 0.261 357 T C 1.193 175.884 174.700 -0.015 0.000 1.003 357 T CA 0.270 62.288 62.100 -0.136 0.000 0.917 357 T CB 0.536 69.275 68.868 -0.216 0.000 1.084 357 T HN 0.507 nan 8.240 nan 0.000 0.522 358 G N 1.560 110.371 108.800 0.019 0.000 2.697 358 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.240 358 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.240 358 G C -0.902 174.097 174.900 0.165 0.000 1.346 358 G CA -0.476 44.669 45.100 0.075 0.000 0.887 358 G HN 0.631 nan 8.290 nan 0.000 0.569 359 E N -0.048 120.198 120.200 0.077 0.000 2.202 359 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 359 E C 0.204 176.603 176.600 -0.335 0.000 0.951 359 E CA -0.840 55.544 56.400 -0.027 0.000 0.813 359 E CB 1.699 31.379 29.700 -0.033 0.000 1.151 359 E HN 0.565 nan 8.360 nan 0.000 0.398 360 K N 2.628 122.667 120.400 -0.601 0.000 2.412 360 K HA 0.093 4.413 4.320 -0.000 0.000 0.281 360 K C -0.743 175.532 176.600 -0.541 0.000 1.027 360 K CA 0.100 55.752 56.287 -1.058 0.000 0.989 360 K CB 0.328 32.363 32.500 -0.774 0.000 0.935 360 K HN 0.444 nan 8.250 nan 0.000 0.475 361 N N 2.551 120.913 118.700 -0.564 0.000 2.296 361 N HA 0.231 4.971 4.740 -0.000 0.000 0.294 361 N C -1.408 173.850 175.510 -0.420 0.000 1.033 361 N CA -0.588 52.233 53.050 -0.381 0.000 0.839 361 N CB 2.298 40.520 38.487 -0.442 0.000 1.395 361 N HN 0.433 nan 8.380 nan 0.000 0.479 362 T N 0.969 115.361 114.554 -0.269 0.000 2.807 362 T HA 0.388 4.738 4.350 -0.000 0.000 0.279 362 T C -0.041 174.537 174.700 -0.205 0.000 0.993 362 T CA -0.429 61.516 62.100 -0.258 0.000 0.970 362 T CB 1.752 70.506 68.868 -0.190 0.000 0.950 362 T HN 0.054 nan 8.240 nan 0.000 0.441 363 V N 2.992 122.736 119.914 -0.284 0.000 2.459 363 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 363 V C 0.032 175.922 176.094 -0.341 0.000 1.029 363 V CA -0.585 61.521 62.300 -0.324 0.000 0.874 363 V CB 1.950 33.541 31.823 -0.387 0.000 0.985 363 V HN 0.932 nan 8.190 nan 0.000 0.438 364 S N 4.821 120.301 115.700 -0.366 0.000 2.501 364 S HA 0.777 5.247 4.470 -0.000 0.000 0.301 364 S C -0.646 173.818 174.600 -0.227 0.000 1.096 364 S CA -0.371 57.695 58.200 -0.224 0.000 1.063 364 S CB 1.371 64.504 63.200 -0.111 0.000 1.042 364 S HN 0.505 nan 8.310 nan 0.000 0.494 365 I N 3.063 123.597 120.570 -0.061 0.000 2.439 365 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 365 I C -0.058 176.153 176.117 0.157 0.000 1.021 365 I CA -0.451 60.889 61.300 0.067 0.000 1.091 365 I CB 1.563 39.648 38.000 0.140 0.000 1.242 365 I HN 0.434 nan 8.210 nan 0.000 0.439 366 N N 5.976 124.772 118.700 0.160 0.000 3.127 366 N HA -0.045 4.695 4.740 -0.000 0.000 0.317 366 N C -0.759 174.883 175.510 0.220 0.000 1.242 366 N CA -0.197 52.950 53.050 0.162 0.000 1.203 366 N CB -0.069 38.486 38.487 0.115 0.000 1.462 366 N HN 0.525 nan 8.380 nan 0.000 0.546 367 W N 2.880 124.247 121.300 0.112 0.000 2.216 367 W HA 0.269 4.929 4.660 0.000 0.000 0.326 367 W C -1.267 175.333 176.519 0.136 0.000 1.319 367 W CA -1.386 56.049 57.345 0.149 0.000 1.213 367 W CB 0.964 30.512 29.460 0.147 0.000 1.171 367 W HN 0.371 nan 8.180 nan 0.000 0.557 368 P HA -0.013 nan 4.420 nan 0.000 0.267 368 P C 1.093 178.163 177.300 -0.383 0.000 1.289 368 P CA 0.767 63.104 63.100 -1.271 0.000 0.866 368 P CB 0.422 31.113 31.700 -1.681 0.000 1.309 369 S N -0.949 114.671 115.700 -0.133 0.000 2.423 369 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 369 S C 0.888 175.549 174.600 0.102 0.000 1.014 369 S CA 0.326 58.532 58.200 0.009 0.000 0.965 369 S CB -0.442 62.763 63.200 0.008 0.000 0.785 369 S HN 0.265 nan 8.310 nan 0.000 0.495 370 E N 0.194 120.460 120.200 0.110 0.000 2.183 370 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 370 E C -1.564 175.193 176.600 0.261 0.000 0.919 370 E CA -1.104 55.359 56.400 0.105 0.000 0.781 370 E CB 1.259 31.030 29.700 0.119 0.000 1.140 370 E HN 0.552 nan 8.360 nan 0.000 0.402 371 Y N 1.005 121.425 120.300 0.200 0.000 2.552 371 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 371 Y C -1.240 174.829 175.900 0.282 0.000 1.094 371 Y CA -1.339 56.952 58.100 0.318 0.000 1.028 371 Y CB 0.507 39.136 38.460 0.282 0.000 1.321 371 Y HN 0.316 nan 8.280 nan 0.000 0.456 372 L N 2.005 123.489 121.223 0.435 0.000 2.483 372 L HA 0.267 4.607 4.340 -0.000 0.000 0.276 372 L C 0.725 177.779 176.870 0.307 0.000 1.213 372 L CA 0.654 55.703 54.840 0.348 0.000 0.843 372 L CB 0.802 43.099 42.059 0.397 0.000 1.107 372 L HN 1.073 nan 8.230 nan 0.000 0.487 373 T N -1.342 113.348 114.554 0.227 0.000 3.168 373 T HA 0.167 4.517 4.350 -0.000 0.000 0.261 373 T C -0.072 174.710 174.700 0.136 0.000 0.931 373 T CA 0.553 62.752 62.100 0.166 0.000 0.949 373 T CB 0.399 69.309 68.868 0.070 0.000 1.229 373 T HN 0.814 nan 8.240 nan 0.000 0.504 374 S N 0.489 116.286 115.700 0.163 0.000 2.683 374 S HA 0.723 5.193 4.470 -0.000 0.000 0.269 374 S C -1.693 173.020 174.600 0.189 0.000 1.165 374 S CA -1.074 57.211 58.200 0.142 0.000 0.840 374 S CB 1.261 64.495 63.200 0.056 0.000 1.169 374 S HN 0.510 nan 8.310 nan 0.000 0.490 375 I N -1.592 119.054 120.570 0.126 0.000 3.095 375 I HA 0.951 5.121 4.170 -0.000 0.000 0.310 375 I C -0.863 175.187 176.117 -0.112 0.000 1.196 375 I CA -0.856 60.471 61.300 0.044 0.000 0.985 375 I CB 2.115 40.216 38.000 0.168 0.000 1.250 375 I HN 1.087 nan 8.210 nan 0.000 0.446 376 S N 1.204 116.728 115.700 -0.292 0.000 2.615 376 S HA 1.024 5.494 4.470 -0.000 0.000 0.269 376 S C -0.495 173.550 174.600 -0.926 0.000 1.161 376 S CA -0.132 57.690 58.200 -0.631 0.000 0.817 376 S CB 1.485 64.428 63.200 -0.428 0.000 1.131 376 S HN 1.818 nan 8.310 nan 0.000 0.467 377 G N 0.155 108.045 108.800 -1.516 0.000 2.392 377 G HA2 0.620 4.580 3.960 -0.000 0.000 0.260 377 G HA3 0.620 4.580 3.960 -0.000 0.000 0.260 377 G C -0.839 173.530 174.900 -0.884 0.000 1.226 377 G CA 0.212 44.699 45.100 -1.023 0.000 0.913 377 G HN 1.876 nan 8.290 nan 0.000 0.483 378 T N -2.192 112.236 114.554 -0.209 0.000 2.864 378 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 378 T C -1.089 173.850 174.700 0.398 0.000 1.166 378 T CA -0.454 61.686 62.100 0.067 0.000 1.007 378 T CB 1.997 70.831 68.868 -0.057 0.000 1.219 378 T HN 1.870 nan 8.240 nan 0.000 0.506 379 Y N -1.251 119.215 120.300 0.277 0.000 2.553 379 Y HA 0.934 5.484 4.550 -0.000 0.000 0.347 379 Y C 0.005 175.994 175.900 0.148 0.000 1.019 379 Y CA -0.747 57.477 58.100 0.207 0.000 1.032 379 Y CB 1.510 40.089 38.460 0.199 0.000 1.284 379 Y HN 1.210 nan 8.280 nan 0.000 0.466 380 G N 0.667 109.657 108.800 0.318 0.000 2.364 380 G HA2 0.297 4.257 3.960 -0.000 0.000 0.286 380 G HA3 0.297 4.257 3.960 -0.000 0.000 0.286 380 G C -1.807 173.234 174.900 0.235 0.000 1.241 380 G CA -1.184 44.058 45.100 0.237 0.000 0.887 380 G HN 0.542 nan 8.290 nan 0.000 0.484 381 Q N -0.214 119.698 119.800 0.187 0.000 2.332 381 Q HA 0.436 4.776 4.340 -0.000 0.000 0.263 381 Q C -1.401 174.736 176.000 0.227 0.000 0.979 381 Q CA 0.029 55.947 55.803 0.193 0.000 0.885 381 Q CB 1.539 30.354 28.738 0.129 0.000 1.218 381 Q HN 0.587 nan 8.270 nan 0.000 0.405 382 Y N 0.541 120.911 120.300 0.117 0.000 2.421 382 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 382 Y C -1.145 174.853 175.900 0.165 0.000 0.996 382 Y CA -0.820 57.317 58.100 0.061 0.000 1.046 382 Y CB 1.732 40.138 38.460 -0.090 0.000 1.226 382 Y HN 0.519 nan 8.280 nan 0.000 0.445 383 K N 5.943 125.932 120.400 -0.684 0.000 2.244 383 K HA 0.363 4.683 4.320 -0.000 0.000 0.260 383 K C -1.468 174.790 176.600 -0.570 0.000 0.951 383 K CA -0.451 55.608 56.287 -0.380 0.000 0.826 383 K CB 1.057 33.463 32.500 -0.158 0.000 1.108 383 K HN 0.663 nan 8.250 nan 0.000 0.433 384 F N 3.532 123.316 119.950 -0.277 0.000 2.171 384 F HA 0.290 4.817 4.527 -0.000 0.000 0.220 384 F C 1.647 177.475 175.800 0.047 0.000 1.118 384 F CA 0.505 58.457 58.000 -0.080 0.000 1.229 384 F CB -0.100 38.986 39.000 0.145 0.000 1.616 384 F HN 0.560 nan 8.300 nan 0.000 0.477 385 K N 0.173 120.582 120.400 0.015 0.000 2.078 385 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 385 K C -0.230 176.408 176.600 0.064 0.000 1.043 385 K CA 0.876 57.121 56.287 -0.070 0.000 0.960 385 K CB -0.393 32.074 32.500 -0.055 0.000 0.761 385 K HN 0.255 nan 8.250 nan 0.000 0.448 386 D N 0.220 120.751 120.400 0.219 0.000 2.451 386 D HA 0.181 4.821 4.640 -0.000 0.000 0.259 386 D C -0.949 175.427 176.300 0.126 0.000 1.201 386 D CA -0.404 53.637 54.000 0.069 0.000 1.028 386 D CB 1.584 42.275 40.800 -0.181 0.000 1.095 386 D HN -0.144 nan 8.370 nan 0.000 0.539 387 V N 1.182 121.050 119.914 -0.077 0.000 2.472 387 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 387 V C -0.734 175.291 176.094 -0.115 0.000 1.037 387 V CA -0.432 61.887 62.300 0.032 0.000 0.908 387 V CB 0.522 32.349 31.823 0.007 0.000 0.985 387 V HN 0.332 nan 8.190 nan 0.000 0.454 388 F N 0.759 120.799 119.950 0.151 0.000 2.588 388 F HA 0.570 5.097 4.527 0.000 0.000 0.314 388 F C 0.390 176.300 175.800 0.183 0.000 1.069 388 F CA -0.865 57.255 58.000 0.201 0.000 0.931 388 F CB 2.074 41.268 39.000 0.323 0.000 1.260 388 F HN 0.243 nan 8.300 nan 0.000 0.465 389 T N 1.288 116.051 114.554 0.348 0.000 2.801 389 T HA 0.558 4.908 4.350 -0.000 0.000 0.306 389 T C -0.058 174.806 174.700 0.272 0.000 1.020 389 T CA -0.527 61.738 62.100 0.275 0.000 0.948 389 T CB 0.561 69.548 68.868 0.199 0.000 0.962 389 T HN 0.789 nan 8.240 nan 0.000 0.465 390 T N 0.276 114.991 114.554 0.269 0.000 2.864 390 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 390 T C -0.169 174.672 174.700 0.235 0.000 1.082 390 T CA -1.108 61.123 62.100 0.219 0.000 1.009 390 T CB 0.895 69.864 68.868 0.168 0.000 1.234 390 T HN 0.228 nan 8.240 nan 0.000 0.526 391 I N 3.075 123.772 120.570 0.211 0.000 2.662 391 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 391 I C 1.879 178.103 176.117 0.179 0.000 1.161 391 I CA 0.414 61.872 61.300 0.264 0.000 1.415 391 I CB 0.309 38.460 38.000 0.252 0.000 1.385 391 I HN 1.063 nan 8.210 nan 0.000 0.552 392 T N 1.393 116.062 114.554 0.192 0.000 3.042 392 T HA 0.097 4.447 4.350 -0.000 0.000 0.245 392 T C 0.709 175.450 174.700 0.068 0.000 1.029 392 T CA 0.107 62.259 62.100 0.087 0.000 1.120 392 T CB 0.191 69.112 68.868 0.089 0.000 0.917 392 T HN 0.594 nan 8.240 nan 0.000 0.467 393 S N 0.700 116.450 115.700 0.082 0.000 2.570 393 S HA 0.799 5.269 4.470 -0.000 0.000 0.286 393 S C -1.471 173.150 174.600 0.034 0.000 1.099 393 S CA -0.943 57.283 58.200 0.043 0.000 0.913 393 S CB 2.376 65.561 63.200 -0.025 0.000 1.085 393 S HN 0.365 nan 8.310 nan 0.000 0.480 394 L N 1.114 122.365 121.223 0.047 0.000 2.482 394 L HA 0.792 5.132 4.340 -0.000 0.000 0.263 394 L C -1.215 175.636 176.870 -0.032 0.000 0.957 394 L CA 0.080 54.908 54.840 -0.020 0.000 0.836 394 L CB 2.105 44.199 42.059 0.059 0.000 1.324 394 L HN 0.917 nan 8.230 nan 0.000 0.406 395 S N 3.544 119.104 115.700 -0.234 0.000 2.542 395 S HA 0.783 5.253 4.470 -0.000 0.000 0.293 395 S C -1.289 173.129 174.600 -0.304 0.000 1.089 395 S CA -0.303 57.812 58.200 -0.141 0.000 0.961 395 S CB 1.402 64.528 63.200 -0.122 0.000 1.062 395 S HN 0.356 nan 8.310 nan 0.000 0.483 396 F N 1.060 121.177 119.950 0.278 0.000 2.449 396 F HA 0.460 4.987 4.527 -0.000 0.000 0.342 396 F C 0.628 176.602 175.800 0.290 0.000 1.127 396 F CA -0.534 57.658 58.000 0.320 0.000 0.975 396 F CB 1.828 41.058 39.000 0.383 0.000 1.146 396 F HN 0.321 nan 8.300 nan 0.000 0.444 397 T N 1.784 116.540 114.554 0.337 0.000 2.824 397 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 397 T C 0.224 175.057 174.700 0.220 0.000 0.995 397 T CA -0.618 61.603 62.100 0.202 0.000 1.009 397 T CB 1.390 70.300 68.868 0.069 0.000 0.955 397 T HN 0.727 nan 8.240 nan 0.000 0.452 398 T N -0.169 114.482 114.554 0.162 0.000 2.876 398 T HA 0.321 4.671 4.350 -0.000 0.000 0.277 398 T C 1.504 176.150 174.700 -0.090 0.000 0.997 398 T CA -0.813 61.325 62.100 0.063 0.000 0.966 398 T CB 0.646 69.589 68.868 0.124 0.000 1.312 398 T HN 0.462 nan 8.240 nan 0.000 0.598 399 N N 0.419 118.933 118.700 -0.310 0.000 2.364 399 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 399 N C 1.461 176.886 175.510 -0.142 0.000 1.022 399 N CA 1.088 53.959 53.050 -0.298 0.000 0.883 399 N CB -0.535 37.597 38.487 -0.593 0.000 0.965 399 N HN 0.679 nan 8.380 nan 0.000 0.438 400 L N -1.488 119.674 121.223 -0.102 0.000 2.642 400 L HA 0.512 4.852 4.340 -0.000 0.000 0.233 400 L C 0.765 177.593 176.870 -0.070 0.000 1.077 400 L CA 0.004 54.811 54.840 -0.055 0.000 0.879 400 L CB 0.256 42.305 42.059 -0.016 0.000 1.151 400 L HN 0.183 nan 8.230 nan 0.000 0.495 401 A N -0.595 122.168 122.820 -0.094 0.000 2.609 401 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 401 A C -0.935 176.469 177.584 -0.300 0.000 1.096 401 A CA -0.306 51.573 52.037 -0.263 0.000 0.684 401 A CB 1.494 20.211 19.000 -0.472 0.000 1.282 401 A HN -0.112 nan 8.150 nan 0.000 0.412 402 T N 1.472 115.792 114.554 -0.390 0.000 2.786 402 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 402 T C -1.481 173.008 174.700 -0.351 0.000 0.992 402 T CA 0.218 62.175 62.100 -0.239 0.000 0.954 402 T CB 0.158 68.943 68.868 -0.138 0.000 0.934 402 T HN 0.355 nan 8.240 nan 0.000 0.440 403 Y N 1.833 122.212 120.300 0.132 0.000 2.331 403 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 403 Y C 1.050 176.974 175.900 0.040 0.000 0.992 403 Y CA 0.009 58.198 58.100 0.147 0.000 1.121 403 Y CB 1.704 40.351 38.460 0.311 0.000 1.184 403 Y HN 1.056 nan 8.280 nan 0.000 0.469 404 G N 3.039 111.687 108.800 -0.253 0.000 2.352 404 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.324 404 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.324 404 G C -3.089 171.547 174.900 -0.439 0.000 1.249 404 G CA -1.422 43.197 45.100 -0.802 0.000 1.053 404 G HN 0.479 nan 8.290 nan 0.000 0.492 405 P HA 0.674 nan 4.420 nan 0.000 0.278 405 P C -0.855 176.152 177.300 -0.488 0.000 1.238 405 P CA -0.280 62.608 63.100 -0.354 0.000 0.794 405 P CB 0.390 31.972 31.700 -0.197 0.000 0.955 406 F N 0.490 120.450 119.950 0.016 0.000 2.425 406 F HA 0.596 5.123 4.527 0.000 0.000 0.331 406 F C 1.495 177.293 175.800 -0.004 0.000 1.085 406 F CA 0.604 58.616 58.000 0.019 0.000 1.028 406 F CB 1.247 40.282 39.000 0.059 0.000 1.177 406 F HN 0.725 nan 8.300 nan 0.000 0.487 407 G N 2.297 111.192 108.800 0.159 0.000 2.584 407 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.229 407 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.229 407 G C -1.265 173.650 174.900 0.025 0.000 1.320 407 G CA -0.889 44.253 45.100 0.069 0.000 0.891 407 G HN 0.651 nan 8.290 nan 0.000 0.573 408 K N -0.100 120.308 120.400 0.013 0.000 2.422 408 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 408 K C 0.183 176.782 176.600 -0.001 0.000 0.933 408 K CA -0.163 56.126 56.287 0.003 0.000 0.798 408 K CB 2.268 34.777 32.500 0.016 0.000 1.238 408 K HN 1.165 nan 8.250 nan 0.000 0.428 409 A N 1.640 124.448 122.820 -0.021 0.000 2.450 409 A HA 0.301 4.621 4.320 -0.000 0.000 0.255 409 A C 0.233 177.808 177.584 -0.016 0.000 1.096 409 A CA 0.007 52.023 52.037 -0.034 0.000 0.778 409 A CB 0.149 19.114 19.000 -0.059 0.000 1.031 409 A HN 0.693 nan 8.150 nan 0.000 0.494 410 S N 1.836 117.526 115.700 -0.015 0.000 2.767 410 S HA 0.669 5.138 4.470 -0.000 0.000 0.300 410 S C 1.263 175.834 174.600 -0.048 0.000 1.123 410 S CA 0.010 58.205 58.200 -0.008 0.000 0.992 410 S CB 1.299 64.514 63.200 0.025 0.000 1.138 410 S HN 1.603 nan 8.310 nan 0.000 0.550 411 A N 1.051 123.842 122.820 -0.048 0.000 1.865 411 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 411 A C 1.322 178.836 177.584 -0.116 0.000 1.191 411 A CA 1.643 53.641 52.037 -0.066 0.000 0.623 411 A CB -1.721 17.254 19.000 -0.042 0.000 0.826 411 A HN 0.849 nan 8.150 nan 0.000 0.444 412 T N 1.972 116.408 114.554 -0.196 0.000 2.743 412 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 412 T C 0.350 174.852 174.700 -0.330 0.000 0.908 412 T CA 0.354 62.263 62.100 -0.319 0.000 1.092 412 T CB 0.306 68.804 68.868 -0.617 0.000 0.882 412 T HN 0.539 nan 8.240 nan 0.000 0.531 413 S N 3.126 118.713 115.700 -0.189 0.000 2.687 413 S HA 0.847 5.317 4.470 -0.000 0.000 0.283 413 S C -0.480 174.080 174.600 -0.067 0.000 1.170 413 S CA -0.984 57.113 58.200 -0.172 0.000 1.008 413 S CB 0.724 63.815 63.200 -0.180 0.000 1.026 413 S HN 0.640 nan 8.310 nan 0.000 0.541 414 F N -1.036 118.770 119.950 -0.240 0.000 2.613 414 F HA 0.891 5.418 4.527 0.000 0.000 0.310 414 F C -0.611 174.898 175.800 -0.486 0.000 1.085 414 F CA -0.505 57.251 58.000 -0.406 0.000 0.945 414 F CB 1.508 40.127 39.000 -0.635 0.000 1.298 414 F HN 1.010 nan 8.300 nan 0.000 0.455 415 S N 1.349 116.817 115.700 -0.385 0.000 2.611 415 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 415 S C -1.778 172.708 174.600 -0.190 0.000 1.131 415 S CA -1.007 56.990 58.200 -0.339 0.000 0.826 415 S CB 1.233 64.286 63.200 -0.245 0.000 1.095 415 S HN 0.938 nan 8.310 nan 0.000 0.461 416 I N 1.294 121.802 120.570 -0.102 0.000 2.493 416 I HA 0.414 4.584 4.170 -0.000 0.000 0.279 416 I C -2.675 173.443 176.117 0.001 0.000 1.045 416 I CA -1.889 59.432 61.300 0.035 0.000 1.106 416 I CB 2.030 40.106 38.000 0.127 0.000 1.216 416 I HN 0.432 nan 8.210 nan 0.000 0.459 417 P HA 0.358 nan 4.420 nan 0.000 0.268 417 P C -0.615 176.684 177.300 -0.001 0.000 1.541 417 P CA 0.149 63.254 63.100 0.008 0.000 1.093 417 P CB 0.861 32.606 31.700 0.076 0.000 1.551 418 I N 3.191 123.642 120.570 -0.199 0.000 2.730 418 I HA 0.468 4.638 4.170 -0.000 0.000 0.298 418 I C -0.972 174.877 176.117 -0.446 0.000 1.089 418 I CA -0.764 60.457 61.300 -0.133 0.000 1.041 418 I CB 2.154 40.149 38.000 -0.009 0.000 1.235 418 I HN 0.297 nan 8.210 nan 0.000 0.423 419 H N 4.639 123.753 119.070 0.072 0.000 3.016 419 H HA 0.285 4.841 4.556 -0.000 0.000 0.362 419 H C -0.437 174.937 175.328 0.078 0.000 1.233 419 H CA -0.662 55.428 56.048 0.071 0.000 1.124 419 H CB 1.690 31.485 29.762 0.054 0.000 1.850 419 H HN 0.749 nan 8.280 nan 0.000 0.549 420 N N 1.489 120.316 118.700 0.212 0.000 2.780 420 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 420 N C -1.086 174.504 175.510 0.133 0.000 1.102 420 N CA 0.908 54.052 53.050 0.155 0.000 0.697 420 N CB -0.950 37.611 38.487 0.123 0.000 1.028 420 N HN 0.836 nan 8.380 nan 0.000 0.554 421 N N -0.521 118.270 118.700 0.153 0.000 2.455 421 N HA 0.633 5.373 4.740 -0.000 0.000 0.278 421 N C -0.343 175.290 175.510 0.206 0.000 1.291 421 N CA -0.697 52.438 53.050 0.141 0.000 0.780 421 N CB 1.102 39.660 38.487 0.118 0.000 1.520 421 N HN 0.280 nan 8.380 nan 0.000 0.486 422 M N -0.882 118.823 119.600 0.175 0.000 2.619 422 M HA 0.559 5.039 4.480 -0.000 0.000 0.297 422 M C -1.266 175.141 176.300 0.179 0.000 1.229 422 M CA -1.135 54.317 55.300 0.254 0.000 0.860 422 M CB 2.080 34.782 32.600 0.170 0.000 1.741 422 M HN 0.066 nan 8.290 nan 0.000 0.462 423 V N 2.629 122.658 119.914 0.192 0.000 2.383 423 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 423 V C 0.876 177.005 176.094 0.058 0.000 1.036 423 V CA -0.353 61.985 62.300 0.064 0.000 0.889 423 V CB 1.290 33.102 31.823 -0.020 0.000 0.985 423 V HN 0.837 nan 8.190 nan 0.000 0.459 424 V N 2.078 122.013 119.914 0.035 0.000 3.661 424 V HA 0.759 4.879 4.120 -0.000 0.000 0.271 424 V C 0.665 176.779 176.094 0.034 0.000 1.315 424 V CA 0.849 63.174 62.300 0.041 0.000 1.072 424 V CB 0.045 31.885 31.823 0.029 0.000 0.830 424 V HN 0.910 nan 8.190 nan 0.000 0.443 425 G N -0.721 108.098 108.800 0.031 0.000 2.488 425 G HA2 0.603 4.563 3.960 -0.000 0.000 0.301 425 G HA3 0.603 4.563 3.960 -0.000 0.000 0.301 425 G C -1.951 172.836 174.900 -0.188 0.000 1.339 425 G CA -0.677 44.491 45.100 0.114 0.000 0.803 425 G HN 0.065 nan 8.290 nan 0.000 0.482 426 F N -0.491 119.509 119.950 0.084 0.000 2.620 426 F HA 0.815 5.342 4.527 -0.000 0.000 0.320 426 F C 0.313 175.981 175.800 -0.220 0.000 1.069 426 F CA -0.446 57.483 58.000 -0.119 0.000 0.953 426 F CB 2.778 41.756 39.000 -0.036 0.000 1.322 426 F HN 0.888 nan 8.300 nan 0.000 0.479 427 H N -1.269 117.476 119.070 -0.541 0.000 3.014 427 H HA 0.897 5.453 4.556 -0.000 0.000 0.337 427 H C -0.554 173.912 175.328 -1.437 0.000 1.320 427 H CA -1.072 54.291 56.048 -1.141 0.000 1.128 427 H CB 1.714 30.994 29.762 -0.803 0.000 1.862 427 H HN 0.872 nan 8.280 nan 0.000 0.536 428 G N -0.025 107.683 108.800 -1.820 0.000 2.392 428 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 428 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 428 G C -1.620 172.813 174.900 -0.779 0.000 1.226 428 G CA -1.276 43.217 45.100 -1.012 0.000 0.913 428 G HN 0.667 nan 8.290 nan 0.000 0.483 429 R N -0.581 119.828 120.500 -0.151 0.000 2.750 429 R HA 0.806 5.146 4.340 -0.000 0.000 0.281 429 R C -0.729 175.855 176.300 0.472 0.000 0.972 429 R CA -0.299 55.896 56.100 0.158 0.000 0.912 429 R CB 2.290 32.638 30.300 0.079 0.000 1.187 429 R HN 1.045 nan 8.270 nan 0.000 0.464 430 A N 0.566 123.677 122.820 0.485 0.000 2.520 430 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 430 A C -0.569 177.127 177.584 0.187 0.000 1.051 430 A CA -0.228 51.997 52.037 0.315 0.000 0.690 430 A CB 1.974 21.119 19.000 0.242 0.000 1.281 430 A HN 0.803 nan 8.150 nan 0.000 0.402 431 G N -0.318 108.538 108.800 0.093 0.000 2.673 431 G HA2 0.359 4.319 3.960 -0.000 0.000 0.185 431 G HA3 0.359 4.319 3.960 -0.000 0.000 0.185 431 G C 0.026 174.843 174.900 -0.140 0.000 1.731 431 G CA 0.668 45.779 45.100 0.018 0.000 0.788 431 G HN 0.476 nan 8.290 nan 0.000 0.793 432 D N -0.225 119.995 120.400 -0.301 0.000 2.194 432 D HA 0.143 4.783 4.640 -0.000 0.000 0.204 432 D C 0.063 175.744 176.300 -1.032 0.000 0.964 432 D CA 0.975 54.531 54.000 -0.740 0.000 0.846 432 D CB 0.213 40.369 40.800 -1.073 0.000 0.962 432 D HN 0.344 nan 8.370 nan 0.000 0.490 433 Y N -0.844 119.384 120.300 -0.120 0.000 2.662 433 Y HA 0.383 4.933 4.550 -0.000 0.000 0.335 433 Y C -0.228 175.672 175.900 -0.000 0.000 1.066 433 Y CA -1.511 56.518 58.100 -0.119 0.000 1.116 433 Y CB 1.048 39.390 38.460 -0.197 0.000 1.308 433 Y HN -0.334 nan 8.280 nan 0.000 0.502 434 L N 2.268 123.613 121.223 0.205 0.000 2.462 434 L HA 0.205 4.545 4.340 -0.000 0.000 0.283 434 L C -0.134 176.873 176.870 0.228 0.000 1.166 434 L CA 0.104 55.077 54.840 0.222 0.000 0.964 434 L CB -0.624 41.558 42.059 0.205 0.000 1.294 434 L HN 0.602 nan 8.230 nan 0.000 0.449 435 D N 3.052 123.593 120.400 0.235 0.000 2.117 435 D HA 0.099 4.739 4.640 -0.000 0.000 0.198 435 D C 0.405 176.769 176.300 0.105 0.000 0.982 435 D CA 1.583 55.696 54.000 0.189 0.000 0.828 435 D CB 0.128 41.037 40.800 0.181 0.000 0.967 435 D HN 0.608 nan 8.370 nan 0.000 0.464 436 A N -0.557 122.324 122.820 0.102 0.000 2.589 436 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 436 A C -1.668 175.919 177.584 0.004 0.000 1.062 436 A CA -0.588 51.436 52.037 -0.022 0.000 0.686 436 A CB 1.260 20.186 19.000 -0.124 0.000 1.282 436 A HN 0.097 nan 8.150 nan 0.000 0.404 437 I N 0.628 121.163 120.570 -0.057 0.000 2.752 437 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 437 I C 0.016 176.051 176.117 -0.137 0.000 1.219 437 I CA -0.052 61.227 61.300 -0.035 0.000 1.030 437 I CB 2.269 40.429 38.000 0.267 0.000 1.259 437 I HN 1.112 nan 8.210 nan 0.000 0.423 438 G N 6.175 114.699 108.800 -0.461 0.000 2.827 438 G HA2 0.715 4.675 3.960 -0.000 0.000 0.296 438 G HA3 0.715 4.675 3.960 -0.000 0.000 0.296 438 G C -1.570 172.985 174.900 -0.575 0.000 1.362 438 G CA -0.737 44.045 45.100 -0.530 0.000 0.809 438 G HN 0.794 nan 8.290 nan 0.000 0.522 439 I N -2.963 117.372 120.570 -0.391 0.000 2.828 439 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 439 I C -1.441 174.530 176.117 -0.242 0.000 1.101 439 I CA -1.325 59.764 61.300 -0.353 0.000 1.031 439 I CB 2.567 40.461 38.000 -0.177 0.000 1.231 439 I HN 0.328 nan 8.210 nan 0.000 0.427 440 F N 3.842 123.759 119.950 -0.056 0.000 2.415 440 F HA 0.647 5.174 4.527 -0.000 0.000 0.348 440 F C 0.223 175.989 175.800 -0.057 0.000 1.119 440 F CA -0.999 56.983 58.000 -0.030 0.000 1.069 440 F CB 2.082 41.061 39.000 -0.036 0.000 1.124 440 F HN 0.406 nan 8.300 nan 0.000 0.472 441 V N 0.642 120.663 119.914 0.180 0.000 2.914 441 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 441 V C -0.983 175.160 176.094 0.082 0.000 1.084 441 V CA -0.981 61.384 62.300 0.108 0.000 0.963 441 V CB 2.144 34.026 31.823 0.098 0.000 1.025 441 V HN 0.734 nan 8.190 nan 0.000 0.432 442 K N 2.327 122.767 120.400 0.067 0.000 2.395 442 K HA 0.627 4.946 4.320 -0.000 0.000 0.247 442 K C -2.940 173.690 176.600 0.050 0.000 0.973 442 K CA -2.076 54.236 56.287 0.042 0.000 0.828 442 K CB 2.660 35.173 32.500 0.021 0.000 1.272 442 K HN 0.569 nan 8.250 nan 0.000 0.439 443 P HA 0.098 nan 4.420 nan 0.000 0.266 443 P C -0.859 176.458 177.300 0.029 0.000 1.195 443 P CA 0.526 63.651 63.100 0.041 0.000 0.768 443 P CB 0.568 32.284 31.700 0.027 0.000 0.838 444 D N 0.000 120.428 120.400 0.047 0.000 6.856 444 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 444 D CA 0.000 54.012 54.000 0.020 0.000 0.868 444 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 444 D HN 0.000 nan 8.370 nan 0.000 0.683