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 1u8f_1_R DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.512 176.600 -0.147 0.000 0.988 3 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 3 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 4 V N 3.523 123.317 119.914 -0.199 0.000 2.715 4 V HA 0.349 4.469 4.120 0.001 0.000 0.299 4 V C -0.617 175.311 176.094 -0.275 0.000 1.054 4 V CA -0.148 61.965 62.300 -0.312 0.000 1.077 4 V CB 0.755 32.251 31.823 -0.545 0.000 0.972 4 V HN 0.269 nan 8.190 nan 0.000 0.484 5 K N 5.018 125.261 120.400 -0.261 0.000 2.234 5 K HA 0.605 4.926 4.320 0.001 0.000 0.282 5 K C -1.016 175.465 176.600 -0.197 0.000 1.039 5 K CA -0.424 55.753 56.287 -0.183 0.000 0.928 5 K CB 1.698 34.129 32.500 -0.115 0.000 1.039 5 K HN 0.571 nan 8.250 nan 0.000 0.470 6 V N 1.302 121.127 119.914 -0.147 0.000 2.769 6 V HA 0.586 4.707 4.120 0.001 0.000 0.312 6 V C 0.235 176.270 176.094 -0.098 0.000 1.061 6 V CA -0.985 61.236 62.300 -0.132 0.000 0.931 6 V CB 2.094 33.850 31.823 -0.112 0.000 1.010 6 V HN 0.933 nan 8.190 nan 0.000 0.433 7 G N 1.299 109.971 108.800 -0.213 0.000 2.448 7 G HA2 0.660 4.621 3.960 0.001 0.000 0.324 7 G HA3 0.660 4.621 3.960 0.001 0.000 0.324 7 G C -1.472 173.253 174.900 -0.291 0.000 1.203 7 G CA -0.581 44.389 45.100 -0.217 0.000 0.954 7 G HN 0.556 nan 8.290 nan 0.000 0.480 8 V N 1.574 121.507 119.914 0.032 0.000 2.487 8 V HA 0.349 4.470 4.120 0.001 0.000 0.298 8 V C -0.560 175.717 176.094 0.305 0.000 1.028 8 V CA -1.095 61.264 62.300 0.098 0.000 0.860 8 V CB 1.690 33.626 31.823 0.188 0.000 0.991 8 V HN 0.711 nan 8.190 nan 0.000 0.427 9 N N 3.273 122.116 118.700 0.238 0.000 2.457 9 N HA 0.633 5.373 4.740 0.001 0.000 0.250 9 N C -0.046 175.671 175.510 0.345 0.000 0.982 9 N CA 0.901 54.193 53.050 0.402 0.000 0.941 9 N CB 1.305 40.064 38.487 0.454 0.000 1.120 9 N HN 1.151 nan 8.380 nan 0.000 0.505 10 G N 2.970 111.987 108.800 0.360 0.000 3.238 10 G HA2 -0.184 3.777 3.960 0.001 0.000 0.684 10 G HA3 -0.184 3.777 3.960 0.001 0.000 0.684 10 G C -0.758 174.355 174.900 0.354 0.000 1.156 10 G CA -0.814 44.484 45.100 0.330 0.000 1.048 10 G HN 0.486 nan 8.290 nan 0.000 0.462 11 F N 3.751 123.796 119.950 0.157 0.000 2.871 11 F HA 0.521 5.048 4.527 0.001 0.000 0.317 11 F C 1.200 177.063 175.800 0.103 0.000 1.193 11 F CA -0.048 58.025 58.000 0.121 0.000 1.311 11 F CB -0.118 38.940 39.000 0.097 0.000 1.380 11 F HN 0.629 nan 8.300 nan 0.000 0.557 12 G N 0.871 109.709 108.800 0.064 0.000 2.695 12 G HA2 0.152 4.113 3.960 0.001 0.000 0.213 12 G HA3 0.152 4.113 3.960 0.001 0.000 0.213 12 G C 1.071 175.929 174.900 -0.070 0.000 1.406 12 G CA -0.391 44.709 45.100 0.001 0.000 1.049 12 G HN 0.109 nan 8.290 nan 0.000 0.573 13 R N -0.707 119.786 120.500 -0.013 0.000 2.094 13 R HA -0.073 4.268 4.340 0.001 0.000 0.239 13 R C 2.409 178.716 176.300 0.012 0.000 1.137 13 R CA 0.961 57.063 56.100 0.004 0.000 0.943 13 R CB -0.957 29.374 30.300 0.051 0.000 0.850 13 R HN 0.406 nan 8.270 nan 0.000 0.433 14 I N -0.144 120.454 120.570 0.047 0.000 2.286 14 I HA -0.078 4.092 4.170 0.001 0.000 0.245 14 I C 2.414 178.565 176.117 0.057 0.000 1.104 14 I CA 1.390 62.739 61.300 0.082 0.000 1.397 14 I CB -1.802 36.281 38.000 0.139 0.000 1.072 14 I HN 0.208 nan 8.210 nan 0.000 0.417 15 G N 1.159 109.991 108.800 0.054 0.000 2.446 15 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 15 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 15 G C 1.874 176.773 174.900 -0.003 0.000 1.168 15 G CA 0.351 45.505 45.100 0.090 0.000 0.771 15 G HN 0.321 nan 8.290 nan 0.000 0.551 16 R N -0.251 120.084 120.500 -0.275 0.000 2.090 16 R HA 0.151 4.491 4.340 0.001 0.000 0.228 16 R C 2.574 178.847 176.300 -0.044 0.000 1.110 16 R CA 0.633 56.502 56.100 -0.384 0.000 0.973 16 R CB -0.407 29.529 30.300 -0.608 0.000 0.869 16 R HN 0.333 nan 8.270 nan 0.000 0.440 17 L N 0.261 121.444 121.223 -0.066 0.000 2.240 17 L HA -0.076 4.265 4.340 0.001 0.000 0.211 17 L C 2.285 179.102 176.870 -0.088 0.000 1.106 17 L CA 0.518 55.303 54.840 -0.091 0.000 0.793 17 L CB -0.190 41.800 42.059 -0.116 0.000 0.927 17 L HN -0.007 nan 8.230 nan 0.000 0.446 18 V N -0.484 119.418 119.914 -0.019 0.000 2.427 18 V HA -0.239 3.882 4.120 0.001 0.000 0.248 18 V C 2.524 178.646 176.094 0.047 0.000 1.051 18 V CA 2.154 64.444 62.300 -0.017 0.000 1.048 18 V CB -0.454 31.377 31.823 0.013 0.000 0.666 18 V HN 0.458 nan 8.190 nan 0.000 0.456 19 T N -0.482 114.166 114.554 0.155 0.000 2.746 19 T HA -0.172 4.179 4.350 0.001 0.000 0.267 19 T C 2.084 177.030 174.700 0.411 0.000 1.039 19 T CA 1.318 63.591 62.100 0.289 0.000 1.142 19 T CB -0.202 68.911 68.868 0.408 0.000 0.866 19 T HN 0.395 nan 8.240 nan 0.000 0.444 20 R N 0.839 121.550 120.500 0.353 0.000 2.073 20 R HA 0.005 4.346 4.340 0.001 0.000 0.234 20 R C 2.824 179.255 176.300 0.218 0.000 1.134 20 R CA 1.349 57.645 56.100 0.328 0.000 0.952 20 R CB -0.506 29.858 30.300 0.108 0.000 0.850 20 R HN 0.365 nan 8.270 nan 0.000 0.433 21 A N 1.155 123.983 122.820 0.013 0.000 1.933 21 A HA -0.111 4.210 4.320 0.001 0.000 0.218 21 A C 2.351 179.935 177.584 0.000 0.000 1.175 21 A CA 1.673 53.670 52.037 -0.067 0.000 0.628 21 A CB -0.541 18.339 19.000 -0.200 0.000 0.814 21 A HN 0.411 nan 8.150 nan 0.000 0.444 22 A N -1.354 121.467 122.820 0.002 0.000 1.933 22 A HA -0.001 4.319 4.320 0.001 0.000 0.218 22 A C 1.778 179.290 177.584 -0.120 0.000 1.175 22 A CA 1.364 53.342 52.037 -0.098 0.000 0.628 22 A CB -0.677 18.213 19.000 -0.183 0.000 0.814 22 A HN 0.463 nan 8.150 nan 0.000 0.444 23 F N 0.749 120.751 119.950 0.088 0.000 2.802 23 F HA 0.017 4.545 4.527 0.001 0.000 0.300 23 F C 1.507 177.386 175.800 0.133 0.000 1.168 23 F CA 0.963 59.042 58.000 0.132 0.000 1.433 23 F CB 0.160 39.299 39.000 0.232 0.000 1.115 23 F HN 0.485 nan 8.300 nan 0.000 0.582 24 N N -1.495 117.344 118.700 0.232 0.000 2.433 24 N HA 0.065 4.806 4.740 0.001 0.000 0.270 24 N C 0.299 175.860 175.510 0.084 0.000 1.354 24 N CA 0.691 53.841 53.050 0.167 0.000 0.889 24 N CB 0.063 38.655 38.487 0.176 0.000 1.285 24 N HN 0.170 nan 8.380 nan 0.000 0.503 25 S N -2.950 112.777 115.700 0.046 0.000 2.560 25 S HA 0.288 4.759 4.470 0.001 0.000 0.281 25 S C 1.368 175.962 174.600 -0.009 0.000 1.075 25 S CA 0.555 58.761 58.200 0.009 0.000 1.295 25 S CB -0.065 63.125 63.200 -0.017 0.000 1.156 25 S HN 0.406 nan 8.310 nan 0.000 0.627 26 G N 2.526 111.313 108.800 -0.021 0.000 2.196 26 G HA2 -0.391 3.570 3.960 0.001 0.000 0.268 26 G HA3 -0.391 3.570 3.960 0.001 0.000 0.268 26 G C 0.846 175.709 174.900 -0.062 0.000 0.975 26 G CA 1.019 46.095 45.100 -0.040 0.000 0.648 26 G HN 0.573 nan 8.290 nan 0.000 0.538 27 K N -0.454 119.908 120.400 -0.064 0.000 2.063 27 K HA 0.198 4.519 4.320 0.001 0.000 0.208 27 K C 1.421 177.965 176.600 -0.094 0.000 1.048 27 K CA 1.813 58.058 56.287 -0.070 0.000 0.928 27 K CB -0.082 32.378 32.500 -0.067 0.000 0.713 27 K HN 1.068 nan 8.250 nan 0.000 0.442 28 V N -2.065 117.775 119.914 -0.122 0.000 3.159 28 V HA 0.461 4.582 4.120 0.001 0.000 0.308 28 V C -1.941 174.023 176.094 -0.218 0.000 1.190 28 V CA -1.247 60.960 62.300 -0.154 0.000 1.037 28 V CB 2.440 34.181 31.823 -0.136 0.000 1.060 28 V HN -0.130 nan 8.190 nan 0.000 0.437 29 D N 2.521 122.783 120.400 -0.229 0.000 2.593 29 D HA 0.537 5.178 4.640 0.001 0.000 0.251 29 D C -0.485 175.657 176.300 -0.264 0.000 1.140 29 D CA -0.189 53.633 54.000 -0.297 0.000 0.855 29 D CB 1.953 42.631 40.800 -0.204 0.000 1.267 29 D HN 0.547 nan 8.370 nan 0.000 0.532 30 I N 2.703 123.056 120.570 -0.362 0.000 2.452 30 I HA 0.008 4.179 4.170 0.001 0.000 0.287 30 I C 1.584 177.662 176.117 -0.065 0.000 1.079 30 I CA -0.058 61.140 61.300 -0.170 0.000 1.387 30 I CB 0.842 38.781 38.000 -0.101 0.000 1.404 30 I HN 0.257 nan 8.210 nan 0.000 0.522 31 V N 3.019 122.929 119.914 -0.007 0.000 3.556 31 V HA 0.701 4.822 4.120 0.001 0.000 0.287 31 V C 0.464 176.605 176.094 0.078 0.000 1.422 31 V CA 0.197 62.516 62.300 0.030 0.000 1.038 31 V CB 0.417 32.255 31.823 0.025 0.000 0.850 31 V HN 0.739 nan 8.190 nan 0.000 0.437 32 A N 0.247 123.155 122.820 0.147 0.000 2.589 32 A HA 0.877 5.198 4.320 0.001 0.000 0.296 32 A C -1.354 176.422 177.584 0.321 0.000 1.062 32 A CA -0.495 51.688 52.037 0.244 0.000 0.686 32 A CB 1.718 21.039 19.000 0.534 0.000 1.282 32 A HN 0.316 nan 8.150 nan 0.000 0.404 33 I N 1.221 121.918 120.570 0.212 0.000 2.656 33 I HA 0.391 4.562 4.170 0.001 0.000 0.292 33 I C -0.731 175.505 176.117 0.199 0.000 1.144 33 I CA -0.636 60.781 61.300 0.195 0.000 1.038 33 I CB 2.663 40.592 38.000 -0.119 0.000 1.244 33 I HN 0.730 nan 8.210 nan 0.000 0.420 34 N N 3.756 122.642 118.700 0.310 0.000 2.314 34 N HA 0.521 5.261 4.740 0.001 0.000 0.294 34 N C -1.825 173.814 175.510 0.215 0.000 1.029 34 N CA -0.294 52.894 53.050 0.231 0.000 0.845 34 N CB 1.740 40.342 38.487 0.192 0.000 1.321 34 N HN 0.555 nan 8.380 nan 0.000 0.481 35 D N 3.296 123.780 120.400 0.140 0.000 2.400 35 D HA 0.174 4.815 4.640 0.001 0.000 0.197 35 D C -2.436 173.895 176.300 0.052 0.000 1.295 35 D CA -0.904 53.190 54.000 0.158 0.000 0.878 35 D CB 1.954 42.889 40.800 0.225 0.000 1.659 35 D HN 0.281 nan 8.370 nan 0.000 0.546 36 P HA 0.085 nan 4.420 nan 0.000 0.225 36 P C 0.940 178.027 177.300 -0.356 0.000 1.156 36 P CA 0.592 63.510 63.100 -0.305 0.000 0.787 36 P CB 0.062 31.435 31.700 -0.546 0.000 0.802 37 F N -1.127 118.904 119.950 0.136 0.000 2.693 37 F HA 0.275 4.803 4.527 0.001 0.000 0.303 37 F C 0.878 176.798 175.800 0.200 0.000 1.097 37 F CA 0.136 58.227 58.000 0.152 0.000 1.330 37 F CB -0.183 38.902 39.000 0.141 0.000 1.067 37 F HN -0.207 nan 8.300 nan 0.000 0.565 38 I N 0.839 121.579 120.570 0.283 0.000 2.540 38 I HA 0.155 4.326 4.170 0.001 0.000 0.280 38 I C -0.942 175.294 176.117 0.197 0.000 1.083 38 I CA -1.056 60.412 61.300 0.279 0.000 1.080 38 I CB 1.152 39.257 38.000 0.174 0.000 1.205 38 I HN -0.061 nan 8.210 nan 0.000 0.459 39 D N 4.473 125.016 120.400 0.239 0.000 2.371 39 D HA 0.085 4.726 4.640 0.001 0.000 0.242 39 D C 1.173 177.543 176.300 0.117 0.000 1.218 39 D CA -0.622 53.459 54.000 0.135 0.000 0.945 39 D CB 1.163 42.034 40.800 0.119 0.000 1.137 39 D HN 0.317 nan 8.370 nan 0.000 0.464 40 L N 0.776 122.025 121.223 0.043 0.000 1.978 40 L HA -0.244 4.096 4.340 0.001 0.000 0.218 40 L C 1.579 178.493 176.870 0.073 0.000 1.075 40 L CA 1.994 56.840 54.840 0.009 0.000 0.767 40 L CB -1.170 40.874 42.059 -0.025 0.000 0.890 40 L HN 0.456 nan 8.230 nan 0.000 0.434 41 N N -1.435 117.327 118.700 0.103 0.000 2.149 41 N HA -0.254 4.487 4.740 0.001 0.000 0.188 41 N C 1.889 177.559 175.510 0.268 0.000 1.019 41 N CA 1.503 54.638 53.050 0.142 0.000 0.857 41 N CB -0.536 38.012 38.487 0.101 0.000 0.997 41 N HN 0.462 nan 8.380 nan 0.000 0.426 42 Y N 1.560 121.935 120.300 0.124 0.000 2.293 42 Y HA 0.069 4.620 4.550 0.001 0.000 0.291 42 Y C 2.247 178.315 175.900 0.281 0.000 1.137 42 Y CA 0.807 59.027 58.100 0.199 0.000 1.202 42 Y CB -0.390 38.171 38.460 0.169 0.000 0.990 42 Y HN -0.013 nan 8.280 nan 0.000 0.537 43 M N -1.548 118.207 119.600 0.259 0.000 2.159 43 M HA -0.222 4.258 4.480 0.001 0.000 0.263 43 M C 2.057 178.526 176.300 0.282 0.000 1.063 43 M CA 1.488 56.912 55.300 0.206 0.000 1.110 43 M CB -0.555 31.995 32.600 -0.083 0.000 1.374 43 M HN 0.017 nan 8.290 nan 0.000 0.411 44 V N -0.407 119.639 119.914 0.221 0.000 2.287 44 V HA -0.317 3.804 4.120 0.001 0.000 0.248 44 V C 2.137 178.410 176.094 0.299 0.000 1.053 44 V CA 2.217 64.646 62.300 0.214 0.000 1.027 44 V CB -0.951 30.976 31.823 0.173 0.000 0.646 44 V HN 0.457 nan 8.190 nan 0.000 0.447 45 Y N 0.145 120.604 120.300 0.265 0.000 2.145 45 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 45 Y C 2.512 178.595 175.900 0.304 0.000 1.145 45 Y CA 2.066 60.363 58.100 0.329 0.000 1.148 45 Y CB -0.211 38.491 38.460 0.403 0.000 0.981 45 Y HN 0.141 nan 8.280 nan 0.000 0.507 46 M N -1.294 118.426 119.600 0.200 0.000 2.279 46 M HA -0.164 4.316 4.480 0.001 0.000 0.264 46 M C 1.922 178.223 176.300 0.002 0.000 1.062 46 M CA 1.680 56.981 55.300 0.002 0.000 1.099 46 M CB -0.389 32.208 32.600 -0.006 0.000 1.394 46 M HN 0.429 nan 8.290 nan 0.000 0.426 47 F N 1.353 121.294 119.950 -0.015 0.000 2.270 47 F HA -0.169 4.359 4.527 0.001 0.000 0.295 47 F C 2.713 178.423 175.800 -0.149 0.000 1.087 47 F CA 1.271 59.218 58.000 -0.088 0.000 1.365 47 F CB -0.024 38.984 39.000 0.013 0.000 1.056 47 F HN 0.175 nan 8.300 nan 0.000 0.506 48 Q N -0.849 118.896 119.800 -0.091 0.000 2.230 48 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 48 Q C -0.707 174.988 176.000 -0.508 0.000 0.963 48 Q CA 0.971 56.610 55.803 -0.273 0.000 0.866 48 Q CB -0.362 28.200 28.738 -0.294 0.000 0.931 48 Q HN 0.379 nan 8.270 nan 0.000 0.452 49 Y N 0.604 120.777 120.300 -0.211 0.000 2.364 49 Y HA 0.491 5.041 4.550 0.001 0.000 0.340 49 Y C -0.919 174.847 175.900 -0.222 0.000 0.975 49 Y CA -1.542 56.423 58.100 -0.224 0.000 1.089 49 Y CB 1.936 40.200 38.460 -0.327 0.000 1.192 49 Y HN 0.004 nan 8.280 nan 0.000 0.454 50 D N 1.023 121.432 120.400 0.015 0.000 2.763 50 D HA 0.185 4.826 4.640 0.001 0.000 0.235 50 D C -0.077 176.215 176.300 -0.014 0.000 1.334 50 D CA -0.080 53.907 54.000 -0.020 0.000 0.950 50 D CB 2.013 42.798 40.800 -0.025 0.000 1.433 50 D HN 0.549 nan 8.370 nan 0.000 0.580 51 S N 1.484 117.170 115.700 -0.023 0.000 2.400 51 S HA -0.113 4.358 4.470 0.001 0.000 0.232 51 S C 1.707 176.251 174.600 -0.094 0.000 1.025 51 S CA 1.364 59.541 58.200 -0.039 0.000 0.993 51 S CB 0.215 63.398 63.200 -0.028 0.000 0.808 51 S HN 0.575 nan 8.310 nan 0.000 0.478 52 T N 0.330 114.791 114.554 -0.155 0.000 2.901 52 T HA 0.054 4.404 4.350 0.001 0.000 0.252 52 T C 1.105 175.494 174.700 -0.519 0.000 1.035 52 T CA 0.684 62.571 62.100 -0.355 0.000 1.142 52 T CB -0.138 68.442 68.868 -0.481 0.000 0.869 52 T HN 0.456 nan 8.240 nan 0.000 0.442 53 H N 0.493 119.532 119.070 -0.052 0.000 2.542 53 H HA 0.460 5.017 4.556 0.001 0.000 0.283 53 H C 1.384 176.651 175.328 -0.101 0.000 1.059 53 H CA 0.367 56.361 56.048 -0.090 0.000 1.162 53 H CB -0.004 29.746 29.762 -0.021 0.000 1.539 53 H HN 0.498 nan 8.280 nan 0.000 0.543 54 G N 1.788 110.574 108.800 -0.024 0.000 2.829 54 G HA2 -0.256 3.704 3.960 0.001 0.000 0.628 54 G HA3 -0.256 3.704 3.960 0.001 0.000 0.628 54 G C -0.421 174.432 174.900 -0.079 0.000 1.412 54 G CA -0.755 44.324 45.100 -0.035 0.000 0.864 54 G HN 0.266 nan 8.290 nan 0.000 0.544 55 K N -0.706 119.649 120.400 -0.075 0.000 2.380 55 K HA 0.298 4.619 4.320 0.001 0.000 0.267 55 K C 0.273 176.688 176.600 -0.308 0.000 0.990 55 K CA -0.145 56.060 56.287 -0.137 0.000 0.946 55 K CB 0.520 32.998 32.500 -0.038 0.000 0.937 55 K HN 0.422 nan 8.250 nan 0.000 0.491 56 F N 2.031 121.739 119.950 -0.403 0.000 2.467 56 F HA 0.050 4.578 4.527 0.002 0.000 0.362 56 F C 0.920 176.588 175.800 -0.221 0.000 1.090 56 F CA -0.003 57.761 58.000 -0.392 0.000 1.202 56 F CB 0.415 39.180 39.000 -0.392 0.000 1.113 56 F HN 0.543 nan 8.300 nan 0.000 0.541 57 H N 3.201 121.860 119.070 -0.685 0.000 2.548 57 H HA 0.198 4.755 4.556 0.001 0.000 0.265 57 H C 1.342 176.315 175.328 -0.592 0.000 0.969 57 H CA -0.066 55.684 56.048 -0.497 0.000 1.155 57 H CB 0.308 29.881 29.762 -0.315 0.000 1.394 57 H HN 0.740 nan 8.280 nan 0.000 0.570 58 G N 0.316 108.464 108.800 -1.087 0.000 2.574 58 G HA2 0.274 4.235 3.960 0.001 0.000 0.248 58 G HA3 0.274 4.235 3.960 0.001 0.000 0.248 58 G C -0.100 174.767 174.900 -0.056 0.000 1.422 58 G CA -0.269 44.520 45.100 -0.518 0.000 1.051 58 G HN 0.244 nan 8.290 nan 0.000 0.560 59 T N -2.991 111.670 114.554 0.178 0.000 2.895 59 T HA 0.594 4.945 4.350 0.001 0.000 0.283 59 T C -0.899 173.948 174.700 0.245 0.000 1.014 59 T CA -0.828 61.382 62.100 0.183 0.000 1.037 59 T CB 1.768 70.687 68.868 0.084 0.000 1.006 59 T HN 1.148 nan 8.240 nan 0.000 0.468 60 V N 3.108 123.124 119.914 0.171 0.000 2.752 60 V HA 0.778 4.899 4.120 0.001 0.000 0.302 60 V C -1.579 174.546 176.094 0.052 0.000 1.133 60 V CA -0.670 61.674 62.300 0.075 0.000 0.919 60 V CB 1.542 33.438 31.823 0.121 0.000 1.026 60 V HN 1.352 nan 8.190 nan 0.000 0.429 61 K N 5.211 125.614 120.400 0.006 0.000 2.556 61 K HA 0.897 5.217 4.320 0.001 0.000 0.274 61 K C -1.160 175.435 176.600 -0.008 0.000 0.966 61 K CA -0.555 55.743 56.287 0.019 0.000 0.865 61 K CB 2.274 34.788 32.500 0.024 0.000 1.444 61 K HN 1.061 nan 8.250 nan 0.000 0.433 62 A N 1.319 124.143 122.820 0.007 0.000 2.276 62 A HA 0.374 4.695 4.320 0.001 0.000 0.300 62 A C -0.856 176.721 177.584 -0.010 0.000 1.235 62 A CA -0.281 51.751 52.037 -0.009 0.000 0.867 62 A CB 0.351 19.357 19.000 0.010 0.000 1.137 62 A HN 0.747 nan 8.150 nan 0.000 0.527 63 E N 2.539 122.724 120.200 -0.026 0.000 2.281 63 E HA 0.322 4.673 4.350 0.001 0.000 0.266 63 E C -0.447 176.135 176.600 -0.029 0.000 0.893 63 E CA -0.541 55.846 56.400 -0.020 0.000 0.798 63 E CB 0.692 30.383 29.700 -0.016 0.000 1.245 63 E HN 0.756 nan 8.360 nan 0.000 0.410 64 N N 3.380 122.066 118.700 -0.024 0.000 2.735 64 N HA -0.241 4.500 4.740 0.001 0.000 0.248 64 N C 0.478 175.962 175.510 -0.043 0.000 1.083 64 N CA 1.954 54.986 53.050 -0.029 0.000 0.703 64 N CB -1.086 37.385 38.487 -0.027 0.000 1.005 64 N HN 0.942 nan 8.380 nan 0.000 0.550 65 G N -1.715 107.057 108.800 -0.046 0.000 2.179 65 G HA2 -0.339 3.621 3.960 0.001 0.000 0.260 65 G HA3 -0.339 3.621 3.960 0.001 0.000 0.260 65 G C 0.039 174.883 174.900 -0.094 0.000 0.977 65 G CA 0.903 45.964 45.100 -0.065 0.000 0.641 65 G HN 0.626 nan 8.290 nan 0.000 0.533 66 K N -0.884 119.463 120.400 -0.088 0.000 2.340 66 K HA 0.708 5.029 4.320 0.001 0.000 0.244 66 K C -0.880 175.656 176.600 -0.107 0.000 0.973 66 K CA -1.202 55.017 56.287 -0.113 0.000 0.828 66 K CB 2.212 34.651 32.500 -0.102 0.000 1.226 66 K HN 0.095 nan 8.250 nan 0.000 0.437 67 L N 2.267 123.405 121.223 -0.141 0.000 2.260 67 L HA 0.253 4.594 4.340 0.001 0.000 0.289 67 L C -1.213 175.570 176.870 -0.144 0.000 1.057 67 L CA -0.265 54.479 54.840 -0.160 0.000 0.811 67 L CB 1.145 43.054 42.059 -0.249 0.000 1.184 67 L HN 0.277 nan 8.230 nan 0.000 0.429 68 V N 7.284 127.127 119.914 -0.118 0.000 2.328 68 V HA 0.425 4.546 4.120 0.001 0.000 0.278 68 V C 0.205 176.211 176.094 -0.147 0.000 1.021 68 V CA -0.395 61.848 62.300 -0.096 0.000 0.838 68 V CB 0.959 32.754 31.823 -0.047 0.000 0.999 68 V HN 0.576 nan 8.190 nan 0.000 0.447 69 I N 4.704 125.132 120.570 -0.238 0.000 2.362 69 I HA 0.446 4.617 4.170 0.001 0.000 0.289 69 I C 0.294 176.235 176.117 -0.294 0.000 0.994 69 I CA -0.613 60.430 61.300 -0.427 0.000 1.158 69 I CB 1.482 38.835 38.000 -1.077 0.000 1.315 69 I HN 0.612 nan 8.210 nan 0.000 0.451 70 N N 5.059 123.715 118.700 -0.073 0.000 2.727 70 N HA -0.205 4.536 4.740 0.001 0.000 0.249 70 N C 0.907 176.449 175.510 0.053 0.000 1.048 70 N CA 1.375 54.446 53.050 0.034 0.000 0.714 70 N CB -1.017 37.524 38.487 0.090 0.000 0.959 70 N HN 1.153 nan 8.380 nan 0.000 0.544 71 G N -1.481 107.336 108.800 0.027 0.000 2.184 71 G HA2 -0.339 3.622 3.960 0.001 0.000 0.264 71 G HA3 -0.339 3.622 3.960 0.001 0.000 0.264 71 G C -0.136 174.794 174.900 0.050 0.000 0.975 71 G CA 0.301 45.423 45.100 0.037 0.000 0.642 71 G HN 0.509 nan 8.290 nan 0.000 0.536 72 N N 1.758 120.505 118.700 0.077 0.000 2.457 72 N HA 0.434 5.174 4.740 0.001 0.000 0.250 72 N C -2.993 172.558 175.510 0.067 0.000 0.982 72 N CA -1.151 51.970 53.050 0.118 0.000 0.941 72 N CB 1.761 40.419 38.487 0.286 0.000 1.120 72 N HN 0.084 nan 8.380 nan 0.000 0.505 73 P HA 0.250 nan 4.420 nan 0.000 0.271 73 P C -0.280 177.015 177.300 -0.009 0.000 1.220 73 P CA 0.153 63.248 63.100 -0.008 0.000 0.768 73 P CB 0.754 32.446 31.700 -0.014 0.000 0.848 74 I N 2.274 122.816 120.570 -0.047 0.000 2.436 74 I HA 0.208 4.379 4.170 0.001 0.000 0.289 74 I C 0.335 176.374 176.117 -0.131 0.000 1.010 74 I CA -0.558 60.706 61.300 -0.060 0.000 1.098 74 I CB 1.848 39.808 38.000 -0.065 0.000 1.266 74 I HN 0.134 nan 8.210 nan 0.000 0.434 75 T N 6.563 121.026 114.554 -0.152 0.000 2.870 75 T HA 0.312 4.663 4.350 0.001 0.000 0.300 75 T C 0.076 174.508 174.700 -0.446 0.000 0.989 75 T CA 0.025 61.934 62.100 -0.318 0.000 1.139 75 T CB 0.333 68.977 68.868 -0.373 0.000 0.920 75 T HN 0.165 nan 8.240 nan 0.000 0.537 76 I N 4.159 124.424 120.570 -0.508 0.000 2.378 76 I HA 0.452 4.623 4.170 0.001 0.000 0.291 76 I C -0.386 175.401 176.117 -0.551 0.000 0.992 76 I CA -0.820 60.224 61.300 -0.427 0.000 1.154 76 I CB 0.966 38.809 38.000 -0.262 0.000 1.315 76 I HN 0.493 nan 8.210 nan 0.000 0.448 77 F N 4.169 124.039 119.950 -0.133 0.000 2.523 77 F HA 0.490 5.017 4.527 0.001 0.000 0.329 77 F C 0.881 176.610 175.800 -0.119 0.000 1.061 77 F CA -0.559 57.345 58.000 -0.160 0.000 0.967 77 F CB 1.334 40.167 39.000 -0.278 0.000 1.218 77 F HN 0.314 nan 8.300 nan 0.000 0.480 78 Q N 1.000 120.861 119.800 0.101 0.000 2.227 78 Q HA 0.164 4.505 4.340 0.001 0.000 0.332 78 Q C -0.968 175.017 176.000 -0.025 0.000 0.878 78 Q CA -0.181 55.630 55.803 0.013 0.000 1.120 78 Q CB 1.104 29.833 28.738 -0.014 0.000 1.315 78 Q HN 0.561 nan 8.270 nan 0.000 0.414 79 E N 0.663 120.847 120.200 -0.026 0.000 2.249 79 E HA 0.247 4.597 4.350 0.001 0.000 0.280 79 E C 0.766 177.344 176.600 -0.038 0.000 1.016 79 E CA -0.252 56.108 56.400 -0.067 0.000 0.830 79 E CB 1.422 31.037 29.700 -0.142 0.000 1.081 79 E HN 0.161 nan 8.360 nan 0.000 0.395 80 R N 0.878 121.356 120.500 -0.037 0.000 2.210 80 R HA -0.010 4.330 4.340 0.001 0.000 0.203 80 R C 0.048 176.395 176.300 0.079 0.000 1.010 80 R CA 0.298 56.414 56.100 0.027 0.000 1.008 80 R CB 0.287 30.590 30.300 0.006 0.000 0.923 80 R HN 0.342 nan 8.270 nan 0.000 0.469 81 D N 0.644 121.034 120.400 -0.016 0.000 2.427 81 D HA 0.161 4.802 4.640 0.001 0.000 0.226 81 D C -1.948 174.240 176.300 -0.187 0.000 1.076 81 D CA -2.623 51.329 54.000 -0.081 0.000 0.849 81 D CB 1.782 42.539 40.800 -0.072 0.000 1.052 81 D HN -0.255 nan 8.370 nan 0.000 0.515 82 P HA -0.212 nan 4.420 nan 0.000 0.217 82 P C 1.172 178.286 177.300 -0.310 0.000 1.151 82 P CA 1.379 64.228 63.100 -0.418 0.000 0.849 82 P CB 0.095 31.230 31.700 -0.941 0.000 0.787 83 S N -1.592 113.942 115.700 -0.277 0.000 2.474 83 S HA -0.064 4.407 4.470 0.001 0.000 0.235 83 S C 1.607 176.104 174.600 -0.172 0.000 0.997 83 S CA 0.849 58.939 58.200 -0.183 0.000 0.949 83 S CB -0.682 62.431 63.200 -0.145 0.000 0.766 83 S HN 0.090 nan 8.310 nan 0.000 0.517 84 K N 0.958 121.234 120.400 -0.206 0.000 2.400 84 K HA 0.345 4.666 4.320 0.001 0.000 0.194 84 K C 0.420 176.801 176.600 -0.365 0.000 1.033 84 K CA -0.042 56.113 56.287 -0.221 0.000 1.021 84 K CB -0.187 32.210 32.500 -0.171 0.000 0.808 84 K HN 0.510 nan 8.250 nan 0.000 0.505 85 I N 2.518 122.778 120.570 -0.517 0.000 2.517 85 I HA -0.019 4.152 4.170 0.001 0.000 0.285 85 I C 0.491 175.999 176.117 -1.014 0.000 1.106 85 I CA 0.191 60.873 61.300 -1.031 0.000 1.402 85 I CB 0.269 37.444 38.000 -1.375 0.000 1.399 85 I HN -0.240 nan 8.210 nan 0.000 0.535 86 K N 6.328 126.066 120.400 -1.103 0.000 2.502 86 K HA 0.059 4.380 4.320 0.001 0.000 0.244 86 K C 0.294 176.693 176.600 -0.336 0.000 1.249 86 K CA 0.033 56.001 56.287 -0.531 0.000 1.193 86 K CB 0.036 32.389 32.500 -0.246 0.000 1.674 86 K HN 0.634 nan 8.250 nan 0.000 0.302 87 W N 0.555 121.747 121.300 -0.180 0.000 2.335 87 W HA -0.172 4.489 4.660 0.001 0.000 0.311 87 W C 2.311 178.847 176.519 0.030 0.000 1.213 87 W CA 0.862 58.194 57.345 -0.021 0.000 1.274 87 W CB -0.360 29.094 29.460 -0.010 0.000 1.148 87 W HN 0.549 nan 8.180 nan 0.000 0.498 88 G N 0.509 109.454 108.800 0.242 0.000 2.476 88 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 88 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 88 G C 1.105 176.077 174.900 0.119 0.000 1.164 88 G CA 1.632 46.821 45.100 0.149 0.000 0.768 88 G HN 0.172 nan 8.290 nan 0.000 0.560 89 D N 0.872 121.336 120.400 0.108 0.000 2.224 89 D HA 0.034 4.674 4.640 0.001 0.000 0.205 89 D C 2.642 179.018 176.300 0.127 0.000 0.965 89 D CA 0.993 55.051 54.000 0.097 0.000 0.852 89 D CB -0.219 40.631 40.800 0.082 0.000 0.947 89 D HN 0.357 nan 8.370 nan 0.000 0.494 90 A N 0.047 122.988 122.820 0.202 0.000 2.167 90 A HA 0.336 4.657 4.320 0.001 0.000 0.214 90 A C 1.844 179.523 177.584 0.158 0.000 1.151 90 A CA 1.219 53.385 52.037 0.215 0.000 0.735 90 A CB -0.193 19.042 19.000 0.391 0.000 0.802 90 A HN 0.261 nan 8.150 nan 0.000 0.467 91 G N -2.093 106.790 108.800 0.139 0.000 2.141 91 G HA2 0.078 4.039 3.960 0.001 0.000 0.242 91 G HA3 0.078 4.039 3.960 0.001 0.000 0.242 91 G C 0.349 175.290 174.900 0.069 0.000 0.982 91 G CA 0.234 45.382 45.100 0.081 0.000 0.662 91 G HN 1.602 nan 8.290 nan 0.000 0.527 92 A N 0.143 123.049 122.820 0.143 0.000 2.410 92 A HA 0.670 4.990 4.320 0.001 0.000 0.292 92 A C 1.027 178.609 177.584 -0.004 0.000 1.232 92 A CA 1.037 53.117 52.037 0.071 0.000 0.893 92 A CB 0.359 19.461 19.000 0.170 0.000 1.131 92 A HN 0.538 nan 8.150 nan 0.000 0.530 93 E N 2.072 122.219 120.200 -0.088 0.000 2.051 93 E HA -0.045 4.306 4.350 0.001 0.000 0.189 93 E C -0.498 176.126 176.600 0.041 0.000 0.979 93 E CA 0.846 57.194 56.400 -0.087 0.000 0.803 93 E CB 0.041 29.584 29.700 -0.262 0.000 0.761 93 E HN 0.723 nan 8.360 nan 0.000 0.451 94 Y N -0.339 119.861 120.300 -0.166 0.000 2.457 94 Y HA 0.472 5.022 4.550 0.001 0.000 0.333 94 Y C -0.183 175.499 175.900 -0.365 0.000 1.119 94 Y CA -1.579 56.392 58.100 -0.215 0.000 1.143 94 Y CB 1.640 39.994 38.460 -0.176 0.000 1.230 94 Y HN -0.280 nan 8.280 nan 0.000 0.469 95 V N 2.967 122.710 119.914 -0.285 0.000 2.531 95 V HA 0.376 4.496 4.120 0.001 0.000 0.301 95 V C -0.716 175.142 176.094 -0.393 0.000 1.034 95 V CA -1.028 60.905 62.300 -0.613 0.000 0.865 95 V CB 2.056 33.200 31.823 -1.131 0.000 0.995 95 V HN 0.496 nan 8.190 nan 0.000 0.424 96 V N 3.892 123.625 119.914 -0.301 0.000 2.385 96 V HA 0.299 4.420 4.120 0.001 0.000 0.269 96 V C 0.241 176.275 176.094 -0.100 0.000 1.043 96 V CA -0.405 61.812 62.300 -0.139 0.000 0.906 96 V CB 1.369 33.159 31.823 -0.056 0.000 0.995 96 V HN 0.908 nan 8.190 nan 0.000 0.467 97 E N 4.299 124.481 120.200 -0.030 0.000 1.963 97 E HA 0.220 4.570 4.350 0.001 0.000 0.274 97 E C 0.584 177.287 176.600 0.171 0.000 1.061 97 E CA -0.146 56.322 56.400 0.112 0.000 0.847 97 E CB 0.540 30.363 29.700 0.205 0.000 1.083 97 E HN 0.671 nan 8.360 nan 0.000 0.402 98 S N 1.383 117.196 115.700 0.188 0.000 2.711 98 S HA 0.041 4.512 4.470 0.001 0.000 0.247 98 S C 1.065 175.771 174.600 0.177 0.000 1.079 98 S CA 0.057 58.361 58.200 0.175 0.000 1.050 98 S CB -0.082 63.214 63.200 0.159 0.000 0.885 98 S HN 0.430 nan 8.310 nan 0.000 0.498 99 T N -2.435 112.244 114.554 0.208 0.000 3.035 99 T HA 0.398 4.749 4.350 0.001 0.000 0.259 99 T C 1.796 176.525 174.700 0.049 0.000 1.078 99 T CA 0.968 63.164 62.100 0.159 0.000 1.132 99 T CB -0.589 68.400 68.868 0.203 0.000 0.900 99 T HN 1.345 nan 8.240 nan 0.000 0.480 100 G N 0.673 109.498 108.800 0.042 0.000 2.157 100 G HA2 -0.274 3.687 3.960 0.001 0.000 0.248 100 G HA3 -0.274 3.687 3.960 0.001 0.000 0.248 100 G C 0.748 175.594 174.900 -0.089 0.000 0.979 100 G CA 0.540 45.636 45.100 -0.007 0.000 0.650 100 G HN 1.563 nan 8.290 nan 0.000 0.529 101 V N -3.895 115.878 119.914 -0.235 0.000 3.432 101 V HA 0.714 4.835 4.120 0.001 0.000 0.298 101 V C 0.471 176.235 176.094 -0.550 0.000 1.464 101 V CA 0.068 62.107 62.300 -0.435 0.000 1.046 101 V CB -0.313 31.142 31.823 -0.614 0.000 0.887 101 V HN 0.383 nan 8.190 nan 0.000 0.441 102 F N 1.630 121.636 119.950 0.094 0.000 2.623 102 F HA 0.425 4.953 4.527 0.001 0.000 0.361 102 F C 1.575 177.428 175.800 0.089 0.000 1.469 102 F CA -0.123 57.929 58.000 0.088 0.000 1.126 102 F CB 0.444 39.510 39.000 0.110 0.000 1.221 102 F HN 0.130 nan 8.300 nan 0.000 0.536 103 T N -3.904 110.756 114.554 0.176 0.000 3.088 103 T HA 0.025 4.376 4.350 0.001 0.000 0.259 103 T C 0.987 175.754 174.700 0.112 0.000 1.122 103 T CA 0.650 62.828 62.100 0.131 0.000 1.095 103 T CB -0.447 68.466 68.868 0.076 0.000 0.930 103 T HN 0.297 nan 8.240 nan 0.000 0.508 104 T N -0.676 113.948 114.554 0.115 0.000 2.899 104 T HA 0.449 4.799 4.350 0.001 0.000 0.284 104 T C 1.458 176.210 174.700 0.087 0.000 1.004 104 T CA -0.990 61.161 62.100 0.085 0.000 1.043 104 T CB 1.017 69.928 68.868 0.072 0.000 1.013 104 T HN -0.133 nan 8.240 nan 0.000 0.518 105 M N 0.354 119.993 119.600 0.064 0.000 2.108 105 M HA -0.096 4.384 4.480 0.001 0.000 0.261 105 M C 2.206 178.537 176.300 0.053 0.000 1.066 105 M CA 1.878 57.213 55.300 0.058 0.000 1.107 105 M CB -1.343 31.282 32.600 0.043 0.000 1.356 105 M HN 0.896 nan 8.290 nan 0.000 0.406 106 E N 0.871 121.100 120.200 0.048 0.000 2.031 106 E HA -0.143 4.208 4.350 0.001 0.000 0.193 106 E C 1.856 178.476 176.600 0.033 0.000 0.994 106 E CA 1.749 58.171 56.400 0.036 0.000 0.800 106 E CB -0.040 29.681 29.700 0.036 0.000 0.752 106 E HN 0.434 nan 8.360 nan 0.000 0.447 107 K N -0.235 120.206 120.400 0.069 0.000 2.062 107 K HA 0.040 4.360 4.320 0.001 0.000 0.205 107 K C 2.195 178.799 176.600 0.006 0.000 1.051 107 K CA 1.000 57.334 56.287 0.077 0.000 0.941 107 K CB -0.187 32.465 32.500 0.252 0.000 0.719 107 K HN 0.174 nan 8.250 nan 0.000 0.440 108 A N 1.328 124.206 122.820 0.097 0.000 2.019 108 A HA -0.072 4.249 4.320 0.001 0.000 0.219 108 A C 2.322 179.954 177.584 0.080 0.000 1.164 108 A CA 1.697 53.815 52.037 0.134 0.000 0.644 108 A CB -1.000 18.105 19.000 0.176 0.000 0.805 108 A HN 0.425 nan 8.150 nan 0.000 0.449 109 G N -0.745 108.076 108.800 0.035 0.000 2.559 109 G HA2 0.089 4.050 3.960 0.001 0.000 0.216 109 G HA3 0.089 4.050 3.960 0.001 0.000 0.216 109 G C 1.500 176.388 174.900 -0.020 0.000 1.126 109 G CA 1.044 46.160 45.100 0.026 0.000 0.778 109 G HN 0.743 nan 8.290 nan 0.000 0.543 110 A N 0.496 123.238 122.820 -0.130 0.000 2.024 110 A HA -0.117 4.204 4.320 0.001 0.000 0.220 110 A C 2.067 179.562 177.584 -0.148 0.000 1.164 110 A CA 1.461 53.379 52.037 -0.199 0.000 0.643 110 A CB -0.597 18.184 19.000 -0.365 0.000 0.806 110 A HN 0.472 nan 8.150 nan 0.000 0.451 111 H N -0.261 118.834 119.070 0.042 0.000 2.457 111 H HA 0.001 4.558 4.556 0.001 0.000 0.294 111 H C 1.899 177.316 175.328 0.148 0.000 1.064 111 H CA 1.373 57.524 56.048 0.173 0.000 1.330 111 H CB -0.215 29.595 29.762 0.080 0.000 1.395 111 H HN 0.467 nan 8.280 nan 0.000 0.541 112 L N 0.433 121.753 121.223 0.162 0.000 2.201 112 L HA -0.157 4.184 4.340 0.001 0.000 0.212 112 L C 2.392 179.315 176.870 0.088 0.000 1.105 112 L CA 0.847 55.753 54.840 0.110 0.000 0.775 112 L CB -0.327 41.773 42.059 0.068 0.000 0.913 112 L HN 0.220 nan 8.230 nan 0.000 0.440 113 Q N -0.115 119.719 119.800 0.057 0.000 2.291 113 Q HA -0.099 4.242 4.340 0.001 0.000 0.205 113 Q C 2.011 178.030 176.000 0.030 0.000 0.970 113 Q CA 1.204 57.021 55.803 0.023 0.000 0.876 113 Q CB -0.167 28.561 28.738 -0.017 0.000 0.935 113 Q HN 0.580 nan 8.270 nan 0.000 0.455 114 G N -0.969 107.879 108.800 0.079 0.000 3.141 114 G HA2 0.272 4.233 3.960 0.001 0.000 0.218 114 G HA3 0.272 4.233 3.960 0.001 0.000 0.218 114 G C 0.805 175.778 174.900 0.121 0.000 1.170 114 G CA 0.352 45.485 45.100 0.055 0.000 0.769 114 G HN 0.447 nan 8.290 nan 0.000 0.546 115 G N -1.224 107.659 108.800 0.139 0.000 2.231 115 G HA2 0.138 4.098 3.960 0.001 0.000 0.206 115 G HA3 0.138 4.098 3.960 0.001 0.000 0.206 115 G C 0.638 175.626 174.900 0.147 0.000 0.996 115 G CA 0.091 45.268 45.100 0.129 0.000 0.645 115 G HN 1.256 nan 8.290 nan 0.000 0.498 116 A N 0.324 123.256 122.820 0.187 0.000 2.483 116 A HA 0.618 4.938 4.320 0.001 0.000 0.238 116 A C 1.422 179.050 177.584 0.073 0.000 1.070 116 A CA 1.078 53.164 52.037 0.081 0.000 0.770 116 A CB 0.457 19.425 19.000 -0.053 0.000 1.008 116 A HN 0.156 nan 8.150 nan 0.000 0.497 117 K N 0.854 121.301 120.400 0.077 0.000 2.202 117 K HA 0.119 4.440 4.320 0.001 0.000 0.201 117 K C 0.475 177.128 176.600 0.088 0.000 1.051 117 K CA 1.061 57.406 56.287 0.096 0.000 0.977 117 K CB 0.136 32.711 32.500 0.126 0.000 0.792 117 K HN 0.756 nan 8.250 nan 0.000 0.469 118 R N 0.008 120.560 120.500 0.086 0.000 2.740 118 R HA 0.517 4.858 4.340 0.001 0.000 0.273 118 R C -1.189 175.053 176.300 -0.097 0.000 0.998 118 R CA -0.696 55.383 56.100 -0.035 0.000 0.900 118 R CB 2.504 32.676 30.300 -0.215 0.000 1.223 118 R HN -0.253 nan 8.270 nan 0.000 0.466 119 V N 2.924 122.782 119.914 -0.093 0.000 2.588 119 V HA 0.472 4.593 4.120 0.001 0.000 0.304 119 V C -0.803 175.240 176.094 -0.084 0.000 1.042 119 V CA -0.804 61.440 62.300 -0.094 0.000 0.877 119 V CB 1.914 33.744 31.823 0.011 0.000 0.996 119 V HN 0.518 nan 8.190 nan 0.000 0.425 120 I N 5.448 125.955 120.570 -0.106 0.000 2.359 120 I HA 0.426 4.596 4.170 0.001 0.000 0.284 120 I C -0.032 176.088 176.117 0.005 0.000 1.018 120 I CA -0.028 61.233 61.300 -0.064 0.000 1.173 120 I CB 1.288 39.217 38.000 -0.119 0.000 1.326 120 I HN 0.412 nan 8.210 nan 0.000 0.462 121 I N 5.036 125.644 120.570 0.064 0.000 2.452 121 I HA 0.083 4.254 4.170 0.001 0.000 0.287 121 I C 0.967 177.170 176.117 0.143 0.000 1.079 121 I CA -0.025 61.342 61.300 0.111 0.000 1.387 121 I CB 0.804 38.877 38.000 0.123 0.000 1.404 121 I HN 0.679 nan 8.210 nan 0.000 0.522 122 S N 5.165 120.970 115.700 0.175 0.000 2.930 122 S HA 0.611 5.082 4.470 0.001 0.000 0.257 122 S C 0.115 174.884 174.600 0.282 0.000 1.208 122 S CA -0.345 58.039 58.200 0.307 0.000 1.233 122 S CB -0.284 63.105 63.200 0.314 0.000 0.900 122 S HN 0.758 nan 8.310 nan 0.000 0.472 123 A N 0.728 123.669 122.820 0.202 0.000 2.566 123 A HA 0.757 5.078 4.320 0.001 0.000 0.290 123 A C -3.366 174.273 177.584 0.091 0.000 1.071 123 A CA -1.582 50.512 52.037 0.094 0.000 0.658 123 A CB 0.153 19.182 19.000 0.049 0.000 1.285 123 A HN 0.295 nan 8.150 nan 0.000 0.427 124 P HA 0.330 nan 4.420 nan 0.000 0.269 124 P C -0.405 176.916 177.300 0.035 0.000 1.209 124 P CA 0.209 63.330 63.100 0.035 0.000 0.776 124 P CB 1.002 32.707 31.700 0.008 0.000 0.876 125 S N 1.154 116.870 115.700 0.028 0.000 2.526 125 S HA 0.579 5.049 4.470 0.001 0.000 0.293 125 S C 1.005 175.612 174.600 0.011 0.000 1.092 125 S CA -0.281 57.937 58.200 0.030 0.000 0.980 125 S CB 0.987 64.213 63.200 0.043 0.000 1.048 125 S HN 0.351 nan 8.310 nan 0.000 0.483 126 A N 2.707 125.535 122.820 0.014 0.000 2.015 126 A HA 0.001 4.322 4.320 0.001 0.000 0.219 126 A C 1.304 178.889 177.584 0.000 0.000 1.163 126 A CA 1.928 53.968 52.037 0.004 0.000 0.646 126 A CB -0.360 18.645 19.000 0.008 0.000 0.806 126 A HN 0.918 nan 8.150 nan 0.000 0.448 127 D N -2.184 118.221 120.400 0.008 0.000 2.486 127 D HA 0.336 4.977 4.640 0.001 0.000 0.243 127 D C 0.524 176.827 176.300 0.005 0.000 1.146 127 D CA 0.482 54.484 54.000 0.004 0.000 0.821 127 D CB -0.670 40.136 40.800 0.011 0.000 1.201 127 D HN 0.289 nan 8.370 nan 0.000 0.525 128 A N 1.519 124.348 122.820 0.015 0.000 2.401 128 A HA 0.546 4.867 4.320 0.001 0.000 0.259 128 A C -2.432 175.141 177.584 -0.017 0.000 1.103 128 A CA -1.059 50.992 52.037 0.024 0.000 0.789 128 A CB -0.014 19.019 19.000 0.054 0.000 1.035 128 A HN -0.055 nan 8.150 nan 0.000 0.491 129 P HA 0.091 nan 4.420 nan 0.000 0.263 129 P C -0.443 176.665 177.300 -0.320 0.000 1.195 129 P CA 0.786 63.776 63.100 -0.183 0.000 0.762 129 P CB 0.296 31.937 31.700 -0.099 0.000 0.799 130 M N 3.484 122.824 119.600 -0.432 0.000 2.363 130 M HA 0.474 4.955 4.480 0.001 0.000 0.343 130 M C -0.503 175.420 176.300 -0.628 0.000 1.165 130 M CA -0.147 54.949 55.300 -0.340 0.000 1.046 130 M CB 0.844 33.356 32.600 -0.147 0.000 1.648 130 M HN 0.184 nan 8.290 nan 0.000 0.452 131 F N 0.713 120.689 119.950 0.043 0.000 2.576 131 F HA 0.662 5.190 4.527 0.001 0.000 0.313 131 F C -0.483 175.332 175.800 0.025 0.000 1.078 131 F CA -0.949 57.075 58.000 0.040 0.000 0.921 131 F CB 1.888 40.916 39.000 0.047 0.000 1.232 131 F HN 0.129 nan 8.300 nan 0.000 0.459 132 V N 4.153 124.200 119.914 0.222 0.000 2.443 132 V HA 0.300 4.420 4.120 0.001 0.000 0.293 132 V C -0.169 176.003 176.094 0.129 0.000 1.021 132 V CA -0.910 61.465 62.300 0.126 0.000 0.848 132 V CB 1.623 33.497 31.823 0.085 0.000 0.998 132 V HN 0.610 nan 8.190 nan 0.000 0.424 133 M N 3.359 122.977 119.600 0.031 0.000 2.260 133 M HA 0.208 4.688 4.480 0.001 0.000 0.348 133 M C 1.470 177.805 176.300 0.058 0.000 1.342 133 M CA 1.496 56.753 55.300 -0.072 0.000 1.040 133 M CB -0.488 31.975 32.600 -0.229 0.000 1.810 133 M HN 1.102 nan 8.290 nan 0.000 0.453 134 G N 2.695 111.654 108.800 0.265 0.000 2.225 134 G HA2 -0.206 3.755 3.960 0.001 0.000 0.254 134 G HA3 -0.206 3.755 3.960 0.001 0.000 0.254 134 G C 0.548 175.534 174.900 0.144 0.000 0.988 134 G CA 0.320 45.537 45.100 0.195 0.000 0.625 134 G HN 0.544 nan 8.290 nan 0.000 0.527 135 V N 0.643 120.647 119.914 0.149 0.000 2.854 135 V HA 0.236 4.356 4.120 0.001 0.000 0.236 135 V C 1.502 177.631 176.094 0.057 0.000 1.157 135 V CA 1.767 64.115 62.300 0.080 0.000 1.187 135 V CB 0.355 32.220 31.823 0.069 0.000 0.949 135 V HN 0.710 nan 8.190 nan 0.000 0.488 136 N N 0.053 118.815 118.700 0.104 0.000 2.217 136 N HA 0.007 4.747 4.740 0.001 0.000 0.239 136 N C 1.022 176.652 175.510 0.199 0.000 1.330 136 N CA 0.475 53.590 53.050 0.109 0.000 0.838 136 N CB -0.743 37.821 38.487 0.129 0.000 1.287 136 N HN 0.689 nan 8.380 nan 0.000 0.498 137 H N -0.261 118.854 119.070 0.074 0.000 2.491 137 H HA 0.204 4.761 4.556 0.001 0.000 0.290 137 H C 0.892 176.127 175.328 -0.154 0.000 1.050 137 H CA 1.133 57.120 56.048 -0.102 0.000 1.309 137 H CB 0.165 29.729 29.762 -0.329 0.000 1.392 137 H HN 0.060 nan 8.280 nan 0.000 0.554 138 E N 1.213 121.079 120.200 -0.557 0.000 2.409 138 E HA -0.074 4.276 4.350 0.001 0.000 0.198 138 E C 1.272 177.870 176.600 -0.004 0.000 1.024 138 E CA 0.507 56.752 56.400 -0.258 0.000 0.861 138 E CB 0.046 29.582 29.700 -0.273 0.000 0.788 138 E HN 0.676 nan 8.360 nan 0.000 0.521 139 K N -0.002 120.443 120.400 0.076 0.000 2.418 139 K HA -0.033 4.288 4.320 0.001 0.000 0.195 139 K C 0.712 177.435 176.600 0.205 0.000 1.035 139 K CA -0.172 56.219 56.287 0.175 0.000 1.003 139 K CB 0.057 32.715 32.500 0.264 0.000 0.793 139 K HN 0.058 nan 8.250 nan 0.000 0.494 140 Y N 2.768 123.018 120.300 -0.084 0.000 2.480 140 Y HA -0.011 4.540 4.550 0.001 0.000 0.338 140 Y C -0.287 175.569 175.900 -0.073 0.000 1.220 140 Y CA -0.428 57.496 58.100 -0.293 0.000 1.430 140 Y CB 0.504 38.594 38.460 -0.618 0.000 1.311 140 Y HN 0.146 nan 8.280 nan 0.000 0.575 141 D N 1.576 121.322 120.400 -1.090 0.000 2.602 141 D HA 0.155 4.796 4.640 0.001 0.000 0.236 141 D C -0.576 175.131 176.300 -0.988 0.000 1.209 141 D CA -0.877 52.671 54.000 -0.753 0.000 0.831 141 D CB 0.497 41.112 40.800 -0.307 0.000 1.478 141 D HN 0.485 nan 8.370 nan 0.000 0.438 142 N N -0.086 118.331 118.700 -0.471 0.000 2.666 142 N HA -0.141 4.600 4.740 0.001 0.000 0.194 142 N C 0.778 176.192 175.510 -0.160 0.000 1.220 142 N CA 0.879 53.787 53.050 -0.237 0.000 0.928 142 N CB -0.334 38.116 38.487 -0.061 0.000 0.997 142 N HN 0.387 nan 8.380 nan 0.000 0.447 143 S N -0.751 114.830 115.700 -0.199 0.000 2.524 143 S HA 0.163 4.634 4.470 0.001 0.000 0.216 143 S C 0.488 175.040 174.600 -0.079 0.000 0.987 143 S CA -0.628 57.511 58.200 -0.102 0.000 0.909 143 S CB -0.234 62.916 63.200 -0.083 0.000 0.781 143 S HN 0.232 nan 8.310 nan 0.000 0.521 144 L N 2.126 123.270 121.223 -0.133 0.000 2.278 144 L HA 0.399 4.740 4.340 0.001 0.000 0.287 144 L C 1.006 177.909 176.870 0.055 0.000 1.072 144 L CA -0.367 54.463 54.840 -0.016 0.000 0.819 144 L CB 0.867 42.938 42.059 0.021 0.000 1.176 144 L HN 0.150 nan 8.230 nan 0.000 0.435 145 K N 3.676 124.106 120.400 0.050 0.000 2.334 145 K HA 0.329 4.650 4.320 0.001 0.000 0.195 145 K C 0.065 176.691 176.600 0.042 0.000 1.045 145 K CA 0.593 56.906 56.287 0.043 0.000 1.004 145 K CB 0.612 33.133 32.500 0.036 0.000 0.837 145 K HN 0.479 nan 8.250 nan 0.000 0.510 146 I N 2.456 123.067 120.570 0.070 0.000 2.500 146 I HA 0.341 4.512 4.170 0.001 0.000 0.286 146 I C -0.567 175.620 176.117 0.117 0.000 1.063 146 I CA -0.907 60.437 61.300 0.074 0.000 1.062 146 I CB 1.661 39.704 38.000 0.071 0.000 1.223 146 I HN -0.019 nan 8.210 nan 0.000 0.435 147 I N 1.805 122.450 120.570 0.126 0.000 3.145 147 I HA 0.772 4.943 4.170 0.001 0.000 0.313 147 I C -0.762 175.446 176.117 0.152 0.000 1.122 147 I CA -0.655 60.770 61.300 0.208 0.000 0.987 147 I CB 2.396 40.631 38.000 0.392 0.000 1.236 147 I HN 0.456 nan 8.210 nan 0.000 0.453 148 S N 1.279 117.080 115.700 0.168 0.000 2.513 148 S HA 0.410 4.881 4.470 0.001 0.000 0.299 148 S C -0.251 174.444 174.600 0.159 0.000 1.087 148 S CA -0.585 57.692 58.200 0.128 0.000 1.012 148 S CB 1.399 64.646 63.200 0.078 0.000 1.044 148 S HN 0.781 nan 8.310 nan 0.000 0.485 149 N N 2.694 121.485 118.700 0.152 0.000 2.279 149 N HA 0.462 5.203 4.740 0.001 0.000 0.226 149 N C 0.515 176.164 175.510 0.231 0.000 1.126 149 N CA 0.706 53.834 53.050 0.130 0.000 0.846 149 N CB -0.047 38.415 38.487 -0.042 0.000 1.050 149 N HN 1.006 nan 8.380 nan 0.000 0.502 150 A N -0.628 122.309 122.820 0.195 0.000 5.953 150 A HA -0.185 4.136 4.320 0.001 0.000 0.267 150 A C 0.329 178.046 177.584 0.222 0.000 2.116 150 A CA 0.741 52.877 52.037 0.166 0.000 0.711 150 A CB -2.076 16.998 19.000 0.123 0.000 1.100 150 A HN 0.820 nan 8.150 nan 0.000 0.364 151 S N -1.670 114.102 115.700 0.120 0.000 2.704 151 S HA 0.542 5.012 4.470 0.001 0.000 0.305 151 S C 1.388 175.988 174.600 0.000 0.000 1.107 151 S CA 0.235 58.409 58.200 -0.042 0.000 0.993 151 S CB 0.998 64.171 63.200 -0.044 0.000 1.110 151 S HN 2.383 nan 8.310 nan 0.000 0.534 152 C N -0.054 119.160 119.300 -0.143 0.000 2.432 152 C HA -0.008 4.453 4.460 0.001 0.000 0.277 152 C C 2.542 177.553 174.990 0.035 0.000 1.249 152 C CA 1.313 60.400 59.018 0.114 0.000 1.725 152 C CB -2.290 25.598 27.740 0.246 0.000 2.028 152 C HN 0.899 nan 8.230 nan 0.000 0.477 153 T N 1.334 115.910 114.554 0.036 0.000 2.746 153 T HA -0.135 4.216 4.350 0.001 0.000 0.267 153 T C 1.851 176.433 174.700 -0.197 0.000 1.039 153 T CA 2.412 64.408 62.100 -0.174 0.000 1.142 153 T CB -0.718 68.183 68.868 0.054 0.000 0.866 153 T HN 0.703 nan 8.240 nan 0.000 0.444 154 T N 2.252 116.766 114.554 -0.067 0.000 2.867 154 T HA -0.053 4.298 4.350 0.001 0.000 0.268 154 T C 1.944 176.624 174.700 -0.034 0.000 1.057 154 T CA 0.700 62.776 62.100 -0.041 0.000 1.136 154 T CB -0.282 68.587 68.868 0.001 0.000 0.874 154 T HN 0.375 nan 8.240 nan 0.000 0.466 155 N N 0.335 119.037 118.700 0.004 0.000 2.381 155 N HA -0.065 4.675 4.740 0.001 0.000 0.182 155 N C 2.026 177.509 175.510 -0.045 0.000 1.025 155 N CA 0.624 53.695 53.050 0.035 0.000 0.888 155 N CB -0.173 38.407 38.487 0.155 0.000 0.965 155 N HN 0.396 nan 8.380 nan 0.000 0.438 156 C N 0.023 119.196 119.300 -0.212 0.000 2.538 156 C HA 0.128 4.589 4.460 0.001 0.000 0.281 156 C C 2.590 177.483 174.990 -0.162 0.000 1.320 156 C CA -0.028 58.819 59.018 -0.286 0.000 1.714 156 C CB -1.007 26.224 27.740 -0.848 0.000 2.095 156 C HN 0.315 nan 8.230 nan 0.000 0.497 157 L N 2.268 123.392 121.223 -0.165 0.000 2.072 157 L HA 0.192 4.533 4.340 0.001 0.000 0.205 157 L C 2.633 179.484 176.870 -0.031 0.000 1.079 157 L CA 2.459 57.252 54.840 -0.080 0.000 0.752 157 L CB -1.140 40.875 42.059 -0.074 0.000 0.906 157 L HN 0.379 nan 8.230 nan 0.000 0.436 158 A N 0.281 123.084 122.820 -0.027 0.000 1.873 158 A HA -0.153 4.167 4.320 0.001 0.000 0.218 158 A C 0.144 177.736 177.584 0.015 0.000 1.193 158 A CA 2.184 54.219 52.037 -0.003 0.000 0.629 158 A CB -2.120 16.884 19.000 0.007 0.000 0.826 158 A HN 0.441 nan 8.150 nan 0.000 0.447 159 P HA -0.134 nan 4.420 nan 0.000 0.215 159 P C 1.691 179.010 177.300 0.032 0.000 1.153 159 P CA 0.970 64.092 63.100 0.036 0.000 0.853 159 P CB -0.070 31.661 31.700 0.052 0.000 0.788 160 L N -0.180 121.064 121.223 0.035 0.000 2.027 160 L HA -0.061 4.280 4.340 0.001 0.000 0.206 160 L C 2.245 179.136 176.870 0.036 0.000 1.074 160 L CA 2.113 56.977 54.840 0.041 0.000 0.745 160 L CB -1.617 40.488 42.059 0.076 0.000 0.898 160 L HN -0.124 nan 8.230 nan 0.000 0.433 161 A N -0.372 122.469 122.820 0.035 0.000 1.940 161 A HA -0.294 4.027 4.320 0.001 0.000 0.219 161 A C 2.445 180.068 177.584 0.065 0.000 1.176 161 A CA 2.095 54.158 52.037 0.044 0.000 0.631 161 A CB -0.703 18.306 19.000 0.014 0.000 0.814 161 A HN 0.573 nan 8.150 nan 0.000 0.446 162 K N -0.242 120.186 120.400 0.047 0.000 2.026 162 K HA -0.116 4.205 4.320 0.001 0.000 0.208 162 K C 1.775 178.396 176.600 0.035 0.000 1.048 162 K CA 1.836 58.157 56.287 0.056 0.000 0.929 162 K CB -0.348 32.172 32.500 0.034 0.000 0.713 162 K HN 0.205 nan 8.250 nan 0.000 0.439 163 V N 1.841 121.756 119.914 0.000 0.000 2.295 163 V HA -0.258 3.863 4.120 0.001 0.000 0.246 163 V C 2.435 178.494 176.094 -0.059 0.000 1.049 163 V CA 1.413 63.681 62.300 -0.053 0.000 1.024 163 V CB -0.406 31.372 31.823 -0.074 0.000 0.648 163 V HN 0.354 nan 8.190 nan 0.000 0.447 164 I N -0.024 120.562 120.570 0.027 0.000 2.226 164 I HA -0.216 3.955 4.170 0.001 0.000 0.245 164 I C 2.428 178.620 176.117 0.126 0.000 1.100 164 I CA 2.069 63.446 61.300 0.129 0.000 1.374 164 I CB -1.477 36.622 38.000 0.165 0.000 1.057 164 I HN 0.437 nan 8.210 nan 0.000 0.413 165 H N 1.578 120.655 119.070 0.013 0.000 2.326 165 H HA -0.140 4.417 4.556 0.001 0.000 0.301 165 H C 1.727 177.023 175.328 -0.054 0.000 1.081 165 H CA 1.875 57.926 56.048 0.005 0.000 1.334 165 H CB -0.058 29.707 29.762 0.006 0.000 1.385 165 H HN 0.193 nan 8.280 nan 0.000 0.504 166 D N -0.310 120.001 120.400 -0.149 0.000 2.182 166 D HA -0.142 4.499 4.640 0.001 0.000 0.201 166 D C 1.580 177.687 176.300 -0.322 0.000 0.986 166 D CA 0.961 54.819 54.000 -0.237 0.000 0.847 166 D CB -0.085 40.627 40.800 -0.146 0.000 0.942 166 D HN 0.508 nan 8.370 nan 0.000 0.467 167 N N -0.958 117.481 118.700 -0.435 0.000 2.387 167 N HA 0.007 4.748 4.740 0.001 0.000 0.176 167 N C 0.922 175.892 175.510 -0.899 0.000 1.022 167 N CA 0.552 53.133 53.050 -0.781 0.000 0.883 167 N CB 0.265 38.025 38.487 -1.212 0.000 1.019 167 N HN 0.193 nan 8.380 nan 0.000 0.435 168 F N -0.219 119.684 119.950 -0.078 0.000 2.789 168 F HA 0.379 4.907 4.527 0.001 0.000 0.320 168 F C 0.944 176.727 175.800 -0.029 0.000 1.079 168 F CA -0.188 57.781 58.000 -0.053 0.000 1.205 168 F CB 0.220 39.194 39.000 -0.042 0.000 1.046 168 F HN -0.144 nan 8.300 nan 0.000 0.586 169 G N 2.313 111.152 108.800 0.065 0.000 3.285 169 G HA2 -0.213 3.747 3.960 0.001 0.000 0.685 169 G HA3 -0.213 3.747 3.960 0.001 0.000 0.685 169 G C -0.710 174.365 174.900 0.292 0.000 0.938 169 G CA -0.843 44.313 45.100 0.095 0.000 0.778 169 G HN 0.212 nan 8.290 nan 0.000 0.515 170 I N 3.236 124.091 120.570 0.475 0.000 2.297 170 I HA 0.152 4.322 4.170 0.001 0.000 0.291 170 I C 1.777 178.001 176.117 0.179 0.000 1.033 170 I CA -0.880 60.574 61.300 0.255 0.000 1.253 170 I CB 1.333 39.426 38.000 0.155 0.000 1.396 170 I HN 0.349 nan 8.210 nan 0.000 0.476 171 V N 5.536 125.543 119.914 0.155 0.000 2.323 171 V HA -0.109 4.012 4.120 0.001 0.000 0.244 171 V C 0.731 176.872 176.094 0.078 0.000 1.041 171 V CA 1.470 63.838 62.300 0.113 0.000 1.025 171 V CB -0.709 31.179 31.823 0.108 0.000 0.656 171 V HN 0.942 nan 8.190 nan 0.000 0.451 172 E N -1.443 118.810 120.200 0.089 0.000 2.396 172 E HA 0.572 4.923 4.350 0.001 0.000 0.280 172 E C -0.701 175.954 176.600 0.091 0.000 1.065 172 E CA -0.420 56.021 56.400 0.067 0.000 0.831 172 E CB 1.719 31.453 29.700 0.057 0.000 1.272 172 E HN 0.169 nan 8.360 nan 0.000 0.443 173 G N 0.915 109.755 108.800 0.067 0.000 2.720 173 G HA2 0.572 4.533 3.960 0.001 0.000 0.295 173 G HA3 0.572 4.533 3.960 0.001 0.000 0.295 173 G C -1.647 173.283 174.900 0.051 0.000 1.437 173 G CA -0.855 44.289 45.100 0.072 0.000 0.886 173 G HN 0.353 nan 8.290 nan 0.000 0.509 174 L N 1.698 122.953 121.223 0.053 0.000 2.385 174 L HA 0.652 4.993 4.340 0.001 0.000 0.273 174 L C -0.070 176.812 176.870 0.020 0.000 0.990 174 L CA -0.734 54.128 54.840 0.036 0.000 0.821 174 L CB 2.294 44.385 42.059 0.053 0.000 1.279 174 L HN 0.512 nan 8.230 nan 0.000 0.412 175 M N 2.359 121.964 119.600 0.008 0.000 2.528 175 M HA 0.566 5.047 4.480 0.001 0.000 0.321 175 M C -1.333 174.970 176.300 0.006 0.000 1.153 175 M CA -0.072 55.230 55.300 0.004 0.000 0.951 175 M CB 2.182 34.779 32.600 -0.004 0.000 1.705 175 M HN 0.507 nan 8.290 nan 0.000 0.451 176 T N 2.144 116.712 114.554 0.022 0.000 2.881 176 T HA 0.408 4.759 4.350 0.001 0.000 0.290 176 T C -1.001 173.742 174.700 0.071 0.000 1.000 176 T CA -0.400 61.729 62.100 0.048 0.000 0.978 176 T CB 1.682 70.620 68.868 0.117 0.000 0.997 176 T HN 0.716 nan 8.240 nan 0.000 0.443 177 T N 2.492 117.106 114.554 0.099 0.000 2.792 177 T HA 0.534 4.884 4.350 0.001 0.000 0.280 177 T C -0.613 174.204 174.700 0.195 0.000 0.990 177 T CA -0.489 61.705 62.100 0.157 0.000 0.960 177 T CB 0.522 69.536 68.868 0.244 0.000 0.939 177 T HN 0.322 nan 8.240 nan 0.000 0.439 178 V N 7.438 127.441 119.914 0.150 0.000 2.353 178 V HA 0.336 4.457 4.120 0.001 0.000 0.264 178 V C 0.261 176.430 176.094 0.124 0.000 1.049 178 V CA -0.666 61.728 62.300 0.157 0.000 0.896 178 V CB 0.259 32.119 31.823 0.061 0.000 1.025 178 V HN 0.805 nan 8.190 nan 0.000 0.475 179 H N 3.611 122.721 119.070 0.067 0.000 2.492 179 H HA 0.684 5.241 4.556 0.001 0.000 0.345 179 H C 0.098 175.436 175.328 0.016 0.000 1.136 179 H CA -0.225 55.834 56.048 0.018 0.000 1.202 179 H CB 2.119 31.908 29.762 0.045 0.000 1.524 179 H HN 0.699 nan 8.280 nan 0.000 0.506 180 A N 4.679 127.470 122.820 -0.049 0.000 2.406 180 A HA 0.249 4.569 4.320 0.001 0.000 0.243 180 A C 0.848 178.559 177.584 0.211 0.000 1.082 180 A CA -0.393 51.670 52.037 0.043 0.000 0.786 180 A CB -0.246 18.713 19.000 -0.068 0.000 1.029 180 A HN 0.748 nan 8.150 nan 0.000 0.495 181 I N -0.705 119.937 120.570 0.119 0.000 2.938 181 I HA 0.534 4.704 4.170 0.001 0.000 0.285 181 I C 0.419 176.601 176.117 0.108 0.000 1.182 181 I CA 0.139 61.504 61.300 0.107 0.000 1.388 181 I CB 0.606 38.643 38.000 0.062 0.000 1.390 181 I HN 0.736 nan 8.210 nan 0.000 0.600 182 T N 0.925 115.527 114.554 0.080 0.000 2.831 182 T HA 0.640 4.991 4.350 0.001 0.000 0.287 182 T C 0.731 175.454 174.700 0.037 0.000 1.070 182 T CA -0.355 61.785 62.100 0.066 0.000 1.010 182 T CB 1.420 70.323 68.868 0.059 0.000 1.264 182 T HN 0.772 nan 8.240 nan 0.000 0.532 183 A N 0.521 123.359 122.820 0.030 0.000 2.125 183 A HA 0.029 4.350 4.320 0.001 0.000 0.219 183 A C 2.274 179.863 177.584 0.008 0.000 1.156 183 A CA 2.074 54.123 52.037 0.019 0.000 0.671 183 A CB -1.640 17.370 19.000 0.018 0.000 0.794 183 A HN 1.140 nan 8.150 nan 0.000 0.459 184 T N -2.485 112.070 114.554 0.003 0.000 3.055 184 T HA 0.037 4.388 4.350 0.001 0.000 0.265 184 T C 0.961 175.663 174.700 0.002 0.000 1.111 184 T CA 0.507 62.604 62.100 -0.005 0.000 1.118 184 T CB -0.198 68.661 68.868 -0.015 0.000 0.909 184 T HN 0.597 nan 8.240 nan 0.000 0.501 185 Q N 0.716 120.522 119.800 0.010 0.000 2.316 185 Q HA 0.419 4.760 4.340 0.001 0.000 0.215 185 Q C -0.342 175.667 176.000 0.015 0.000 1.020 185 Q CA -0.635 55.177 55.803 0.016 0.000 0.970 185 Q CB 0.641 29.393 28.738 0.024 0.000 1.187 185 Q HN 0.142 nan 8.270 nan 0.000 0.546 186 K N 0.518 120.927 120.400 0.016 0.000 2.259 186 K HA 0.211 4.532 4.320 0.001 0.000 0.249 186 K C 0.737 177.345 176.600 0.014 0.000 0.942 186 K CA -0.267 56.028 56.287 0.012 0.000 0.816 186 K CB 1.630 34.135 32.500 0.008 0.000 1.155 186 K HN 0.780 nan 8.250 nan 0.000 0.428 187 T N -2.456 112.105 114.554 0.012 0.000 2.904 187 T HA -0.012 4.339 4.350 0.001 0.000 0.267 187 T C 1.181 175.886 174.700 0.009 0.000 1.059 187 T CA 0.741 62.848 62.100 0.012 0.000 1.137 187 T CB -0.304 68.571 68.868 0.011 0.000 0.879 187 T HN 0.439 nan 8.240 nan 0.000 0.467 188 V N -2.213 117.704 119.914 0.005 0.000 3.159 188 V HA 0.561 4.681 4.120 0.001 0.000 0.308 188 V C -1.640 174.453 176.094 -0.002 0.000 1.190 188 V CA -1.635 60.666 62.300 0.002 0.000 1.037 188 V CB 1.616 33.439 31.823 -0.002 0.000 1.060 188 V HN -0.079 nan 8.190 nan 0.000 0.437 189 D N 2.162 122.558 120.400 -0.006 0.000 2.661 189 D HA 0.448 5.088 4.640 0.001 0.000 0.244 189 D C 0.442 176.728 176.300 -0.023 0.000 1.196 189 D CA 1.943 55.934 54.000 -0.015 0.000 0.881 189 D CB 0.469 41.255 40.800 -0.022 0.000 1.141 189 D HN 1.150 nan 8.370 nan 0.000 0.530 190 G N 2.100 110.886 108.800 -0.023 0.000 2.949 190 G HA2 0.632 4.593 3.960 0.001 0.000 0.285 190 G HA3 0.632 4.593 3.960 0.001 0.000 0.285 190 G C -2.824 172.054 174.900 -0.038 0.000 1.395 190 G CA -1.103 43.980 45.100 -0.029 0.000 0.901 190 G HN 0.223 nan 8.290 nan 0.000 0.519 191 P HA 0.294 nan 4.420 nan 0.000 0.276 191 P C -0.510 176.789 177.300 -0.002 0.000 1.235 191 P CA 0.089 63.166 63.100 -0.038 0.000 0.772 191 P CB 1.723 33.404 31.700 -0.032 0.000 0.871 192 S N 1.907 117.620 115.700 0.023 0.000 2.630 192 S HA 0.333 4.803 4.470 0.001 0.000 0.173 192 S C 1.486 176.198 174.600 0.186 0.000 1.048 192 S CA 0.067 58.316 58.200 0.080 0.000 1.172 192 S CB -0.873 62.377 63.200 0.083 0.000 1.638 192 S HN 0.547 nan 8.310 nan 0.000 0.429 193 G N 2.407 111.304 108.800 0.162 0.000 2.550 193 G HA2 -0.264 3.697 3.960 0.001 0.000 0.222 193 G HA3 -0.264 3.697 3.960 0.001 0.000 0.222 193 G C 1.316 176.427 174.900 0.352 0.000 1.113 193 G CA 1.208 46.483 45.100 0.290 0.000 0.748 193 G HN 0.631 nan 8.290 nan 0.000 0.585 194 K N -0.791 119.717 120.400 0.180 0.000 2.137 194 K HA 0.251 4.572 4.320 0.001 0.000 0.202 194 K C 0.456 177.071 176.600 0.025 0.000 1.052 194 K CA 0.359 56.689 56.287 0.071 0.000 0.961 194 K CB 0.214 32.734 32.500 0.033 0.000 0.741 194 K HN 0.229 nan 8.250 nan 0.000 0.452 195 L N 0.851 122.138 121.223 0.106 0.000 2.462 195 L HA 0.214 4.555 4.340 0.001 0.000 0.255 195 L C -0.114 176.891 176.870 0.225 0.000 1.076 195 L CA -0.745 54.140 54.840 0.075 0.000 0.920 195 L CB 0.693 42.771 42.059 0.032 0.000 1.214 195 L HN 0.119 nan 8.230 nan 0.000 0.472 196 W N 1.332 122.625 121.300 -0.012 0.000 2.321 196 W HA -0.138 4.523 4.660 0.001 0.000 0.306 196 W C 2.294 178.810 176.519 -0.004 0.000 1.217 196 W CA 0.919 58.260 57.345 -0.007 0.000 1.257 196 W CB -0.488 28.969 29.460 -0.005 0.000 1.145 196 W HN 0.477 nan 8.180 nan 0.000 0.509 197 R N -0.344 120.291 120.500 0.225 0.000 2.115 197 R HA -0.123 4.218 4.340 0.001 0.000 0.230 197 R C 1.411 177.766 176.300 0.092 0.000 1.111 197 R CA 1.428 57.607 56.100 0.132 0.000 0.976 197 R CB -0.668 29.685 30.300 0.088 0.000 0.870 197 R HN 0.089 nan 8.270 nan 0.000 0.445 198 D N -0.102 120.348 120.400 0.083 0.000 2.350 198 D HA -0.058 4.583 4.640 0.001 0.000 0.216 198 D C 1.693 178.023 176.300 0.050 0.000 0.968 198 D CA 0.978 55.010 54.000 0.054 0.000 0.894 198 D CB -0.160 40.662 40.800 0.037 0.000 0.909 198 D HN 0.398 nan 8.370 nan 0.000 0.520 199 G N 0.005 108.842 108.800 0.061 0.000 2.777 199 G HA2 -0.091 3.870 3.960 0.001 0.000 0.211 199 G HA3 -0.091 3.870 3.960 0.001 0.000 0.211 199 G C 0.917 175.829 174.900 0.020 0.000 1.149 199 G CA -0.223 44.897 45.100 0.033 0.000 0.785 199 G HN 0.036 nan 8.290 nan 0.000 0.536 200 R N 0.844 121.363 120.500 0.032 0.000 2.643 200 R HA 0.219 4.560 4.340 0.001 0.000 0.270 200 R C 0.884 177.198 176.300 0.023 0.000 1.061 200 R CA -0.426 55.688 56.100 0.024 0.000 1.107 200 R CB -0.145 30.178 30.300 0.038 0.000 0.999 200 R HN 0.085 nan 8.270 nan 0.000 0.460 201 G N 0.794 109.604 108.800 0.016 0.000 2.097 201 G HA2 0.086 4.047 3.960 0.001 0.000 0.256 201 G HA3 0.086 4.047 3.960 0.001 0.000 0.256 201 G C 1.010 175.925 174.900 0.024 0.000 1.082 201 G CA 0.365 45.474 45.100 0.016 0.000 0.956 201 G HN 0.694 nan 8.290 nan 0.000 0.420 202 A N 2.993 125.828 122.820 0.025 0.000 2.014 202 A HA 0.004 4.324 4.320 0.001 0.000 0.218 202 A C 2.205 179.806 177.584 0.029 0.000 1.163 202 A CA 1.451 53.507 52.037 0.031 0.000 0.652 202 A CB -0.113 18.906 19.000 0.031 0.000 0.808 202 A HN 0.875 nan 8.150 nan 0.000 0.449 203 L N -0.715 120.521 121.223 0.021 0.000 2.179 203 L HA -0.007 4.334 4.340 0.001 0.000 0.208 203 L C 2.062 178.942 176.870 0.016 0.000 1.096 203 L CA 1.889 56.740 54.840 0.017 0.000 0.779 203 L CB -0.402 41.664 42.059 0.012 0.000 0.922 203 L HN 0.440 nan 8.230 nan 0.000 0.443 204 Q N -0.524 119.286 119.800 0.016 0.000 2.398 204 Q HA 0.121 4.462 4.340 0.001 0.000 0.204 204 Q C -0.219 175.793 176.000 0.019 0.000 0.932 204 Q CA 0.337 56.149 55.803 0.014 0.000 0.916 204 Q CB 0.225 28.970 28.738 0.012 0.000 1.024 204 Q HN 0.567 nan 8.270 nan 0.000 0.504 205 N N -0.338 118.378 118.700 0.028 0.000 2.328 205 N HA 0.442 5.182 4.740 0.001 0.000 0.299 205 N C -1.299 174.241 175.510 0.050 0.000 1.179 205 N CA -0.578 52.494 53.050 0.037 0.000 0.793 205 N CB 2.106 40.620 38.487 0.045 0.000 1.366 205 N HN -0.073 nan 8.380 nan 0.000 0.493 206 I N 1.896 122.498 120.570 0.054 0.000 2.315 206 I HA 0.340 4.510 4.170 0.001 0.000 0.291 206 I C -0.623 175.579 176.117 0.141 0.000 1.006 206 I CA -0.340 61.007 61.300 0.079 0.000 1.265 206 I CB 0.571 38.579 38.000 0.013 0.000 1.387 206 I HN 0.318 nan 8.210 nan 0.000 0.475 207 I N 8.942 129.619 120.570 0.178 0.000 2.382 207 I HA 0.321 4.492 4.170 0.001 0.000 0.285 207 I C -2.234 173.984 176.117 0.168 0.000 1.007 207 I CA -2.068 59.326 61.300 0.157 0.000 1.142 207 I CB 1.814 39.871 38.000 0.094 0.000 1.289 207 I HN 0.270 nan 8.210 nan 0.000 0.453 208 P HA 0.298 nan 4.420 nan 0.000 0.271 208 P C -0.944 176.293 177.300 -0.105 0.000 1.216 208 P CA -0.105 62.936 63.100 -0.099 0.000 0.776 208 P CB 1.634 33.282 31.700 -0.086 0.000 0.881 209 A N 2.124 124.834 122.820 -0.184 0.000 2.574 209 A HA 0.587 4.907 4.320 0.001 0.000 0.297 209 A C -0.129 177.368 177.584 -0.146 0.000 1.062 209 A CA -0.543 51.420 52.037 -0.123 0.000 0.686 209 A CB 1.029 19.977 19.000 -0.087 0.000 1.285 209 A HN 0.552 nan 8.150 nan 0.000 0.403 210 S N 0.375 116.008 115.700 -0.111 0.000 2.617 210 S HA 0.784 5.255 4.470 0.001 0.000 0.269 210 S C 0.033 174.578 174.600 -0.092 0.000 1.292 210 S CA 0.156 58.295 58.200 -0.103 0.000 1.010 210 S CB 1.468 64.617 63.200 -0.085 0.000 0.944 210 S HN 1.864 nan 8.310 nan 0.000 0.536 211 T N -0.196 114.310 114.554 -0.081 0.000 3.097 211 T HA 0.554 4.904 4.350 0.001 0.000 0.332 211 T C 0.423 175.090 174.700 -0.054 0.000 1.269 211 T CA -0.152 61.907 62.100 -0.068 0.000 1.076 211 T CB 0.953 69.781 68.868 -0.066 0.000 1.209 211 T HN 0.960 nan 8.240 nan 0.000 0.474 212 G N 1.520 110.293 108.800 -0.046 0.000 3.284 212 G HA2 0.447 4.408 3.960 0.001 0.000 0.236 212 G HA3 0.447 4.408 3.960 0.001 0.000 0.236 212 G C 1.432 176.312 174.900 -0.034 0.000 1.158 212 G CA 0.543 45.619 45.100 -0.039 0.000 0.774 212 G HN 1.011 nan 8.290 nan 0.000 0.545 213 A N 1.056 123.856 122.820 -0.032 0.000 1.940 213 A HA 0.176 4.496 4.320 0.001 0.000 0.219 213 A C 2.703 180.269 177.584 -0.030 0.000 1.176 213 A CA 2.204 54.224 52.037 -0.028 0.000 0.631 213 A CB -0.458 18.529 19.000 -0.023 0.000 0.814 213 A HN 0.658 nan 8.150 nan 0.000 0.446 214 A N -0.387 122.415 122.820 -0.030 0.000 1.897 214 A HA -0.099 4.221 4.320 0.001 0.000 0.215 214 A C 2.128 179.694 177.584 -0.031 0.000 1.181 214 A CA 1.813 53.832 52.037 -0.029 0.000 0.620 214 A CB -0.421 18.565 19.000 -0.024 0.000 0.821 214 A HN 0.538 nan 8.150 nan 0.000 0.443 215 K N -0.121 120.261 120.400 -0.031 0.000 2.097 215 K HA -0.066 4.255 4.320 0.001 0.000 0.206 215 K C 1.997 178.577 176.600 -0.034 0.000 1.049 215 K CA 1.152 57.419 56.287 -0.032 0.000 0.933 215 K CB -0.304 32.177 32.500 -0.031 0.000 0.717 215 K HN 0.350 nan 8.250 nan 0.000 0.442 216 A N 0.629 123.429 122.820 -0.033 0.000 2.070 216 A HA -0.076 4.244 4.320 0.001 0.000 0.220 216 A C 2.073 179.635 177.584 -0.036 0.000 1.159 216 A CA 1.247 53.264 52.037 -0.034 0.000 0.656 216 A CB -0.402 18.582 19.000 -0.027 0.000 0.800 216 A HN 0.180 nan 8.150 nan 0.000 0.453 217 V N -0.183 119.710 119.914 -0.035 0.000 2.594 217 V HA -0.180 3.941 4.120 0.001 0.000 0.253 217 V C 2.629 178.695 176.094 -0.046 0.000 1.069 217 V CA 1.716 63.995 62.300 -0.037 0.000 1.082 217 V CB -1.133 30.668 31.823 -0.037 0.000 0.680 217 V HN 0.627 nan 8.190 nan 0.000 0.469 218 G N -0.670 108.100 108.800 -0.050 0.000 2.559 218 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 218 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 218 G C 1.632 176.501 174.900 -0.052 0.000 1.126 218 G CA 0.279 45.346 45.100 -0.055 0.000 0.778 218 G HN 0.431 nan 8.290 nan 0.000 0.543 219 K N 0.194 120.562 120.400 -0.053 0.000 2.128 219 K HA 0.034 4.355 4.320 0.001 0.000 0.202 219 K C 2.625 179.182 176.600 -0.072 0.000 1.050 219 K CA 1.218 57.466 56.287 -0.064 0.000 0.966 219 K CB -0.183 32.273 32.500 -0.073 0.000 0.759 219 K HN 0.365 nan 8.250 nan 0.000 0.454 220 V N -0.873 119.005 119.914 -0.060 0.000 3.129 220 V HA 0.146 4.267 4.120 0.001 0.000 0.259 220 V C 1.107 177.188 176.094 -0.022 0.000 1.116 220 V CA 0.743 63.016 62.300 -0.046 0.000 1.127 220 V CB -0.342 31.469 31.823 -0.020 0.000 0.742 220 V HN 0.068 nan 8.190 nan 0.000 0.474 221 I N 0.863 121.414 120.570 -0.031 0.000 2.698 221 I HA 0.331 4.502 4.170 0.001 0.000 0.276 221 I C -1.920 174.170 176.117 -0.045 0.000 1.166 221 I CA -1.720 59.564 61.300 -0.028 0.000 1.101 221 I CB 1.786 39.764 38.000 -0.037 0.000 1.305 221 I HN 0.016 nan 8.210 nan 0.000 0.526 222 P HA -0.233 nan 4.420 nan 0.000 0.218 222 P C 1.160 178.439 177.300 -0.035 0.000 1.154 222 P CA 1.592 64.674 63.100 -0.030 0.000 0.872 222 P CB 0.243 31.934 31.700 -0.015 0.000 0.790 223 E N -1.082 119.100 120.200 -0.029 0.000 2.333 223 E HA -0.092 4.259 4.350 0.001 0.000 0.198 223 E C 1.339 177.859 176.600 -0.134 0.000 1.007 223 E CA 0.622 57.003 56.400 -0.031 0.000 0.845 223 E CB -0.366 29.387 29.700 0.089 0.000 0.766 223 E HN 0.334 nan 8.360 nan 0.000 0.507 224 L N 0.934 122.048 121.223 -0.181 0.000 2.653 224 L HA 0.109 4.449 4.340 0.001 0.000 0.231 224 L C 0.519 177.330 176.870 -0.099 0.000 1.153 224 L CA -0.524 54.201 54.840 -0.192 0.000 0.933 224 L CB -0.260 41.663 42.059 -0.226 0.000 1.175 224 L HN -0.008 nan 8.230 nan 0.000 0.473 225 N N 1.244 119.901 118.700 -0.071 0.000 2.411 225 N HA 0.101 4.841 4.740 0.001 0.000 0.261 225 N C 1.266 176.753 175.510 -0.039 0.000 1.248 225 N CA 1.329 54.350 53.050 -0.048 0.000 0.885 225 N CB 0.608 39.073 38.487 -0.037 0.000 1.062 225 N HN 0.310 nan 8.380 nan 0.000 0.471 226 G N 3.085 111.865 108.800 -0.034 0.000 2.168 226 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 226 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 226 G C 0.695 175.582 174.900 -0.022 0.000 0.977 226 G CA 0.700 45.785 45.100 -0.025 0.000 0.659 226 G HN 0.668 nan 8.290 nan 0.000 0.533 227 K N -0.776 119.606 120.400 -0.030 0.000 2.358 227 K HA 0.495 4.816 4.320 0.001 0.000 0.200 227 K C 0.537 177.129 176.600 -0.014 0.000 1.030 227 K CA 0.202 56.476 56.287 -0.022 0.000 1.097 227 K CB 0.608 33.086 32.500 -0.037 0.000 0.862 227 K HN 0.396 nan 8.250 nan 0.000 0.534 228 L N -0.464 120.746 121.223 -0.021 0.000 2.434 228 L HA 0.469 4.809 4.340 0.001 0.000 0.260 228 L C -0.407 176.454 176.870 -0.016 0.000 0.983 228 L CA -0.707 54.125 54.840 -0.014 0.000 0.820 228 L CB 2.440 44.485 42.059 -0.023 0.000 1.361 228 L HN -0.187 nan 8.230 nan 0.000 0.410 229 T N 0.025 114.573 114.554 -0.011 0.000 2.693 229 T HA 0.837 5.187 4.350 0.001 0.000 0.304 229 T C -1.038 173.652 174.700 -0.016 0.000 1.471 229 T CA 0.225 62.315 62.100 -0.018 0.000 0.993 229 T CB 1.989 70.845 68.868 -0.019 0.000 1.554 229 T HN 1.050 nan 8.240 nan 0.000 0.496 230 G N 0.481 109.265 108.800 -0.027 0.000 2.335 230 G HA2 0.560 4.520 3.960 0.001 0.000 0.291 230 G HA3 0.560 4.520 3.960 0.001 0.000 0.291 230 G C -1.708 173.156 174.900 -0.061 0.000 1.261 230 G CA 0.038 45.118 45.100 -0.033 0.000 0.871 230 G HN 1.145 nan 8.290 nan 0.000 0.491 231 M N -1.642 117.908 119.600 -0.084 0.000 3.213 231 M HA 0.972 5.452 4.480 0.001 0.000 0.278 231 M C -0.519 175.685 176.300 -0.160 0.000 1.332 231 M CA -0.685 54.529 55.300 -0.144 0.000 0.810 231 M CB 1.148 33.620 32.600 -0.213 0.000 1.676 231 M HN 2.096 nan 8.290 nan 0.000 0.463 232 A N -0.126 122.551 122.820 -0.239 0.000 2.527 232 A HA 0.928 5.248 4.320 0.001 0.000 0.293 232 A C -2.011 175.376 177.584 -0.327 0.000 1.117 232 A CA -0.556 51.379 52.037 -0.171 0.000 0.723 232 A CB 1.295 20.256 19.000 -0.065 0.000 1.313 232 A HN 0.682 nan 8.150 nan 0.000 0.411 233 F N 1.254 121.227 119.950 0.038 0.000 2.499 233 F HA 0.506 5.034 4.527 0.001 0.000 0.333 233 F C 0.478 176.311 175.800 0.054 0.000 1.138 233 F CA -0.517 57.503 58.000 0.034 0.000 0.945 233 F CB 1.839 40.855 39.000 0.026 0.000 1.181 233 F HN 0.399 nan 8.300 nan 0.000 0.435 234 R N 2.794 123.423 120.500 0.216 0.000 2.308 234 R HA 0.627 4.968 4.340 0.001 0.000 0.305 234 R C -0.655 175.735 176.300 0.151 0.000 1.053 234 R CA -0.452 55.745 56.100 0.163 0.000 0.957 234 R CB 1.320 31.678 30.300 0.098 0.000 1.022 234 R HN 0.529 nan 8.270 nan 0.000 0.461 235 V N 0.546 120.535 119.914 0.125 0.000 3.001 235 V HA 0.551 4.671 4.120 0.001 0.000 0.314 235 V C -2.380 173.751 176.094 0.062 0.000 1.099 235 V CA -2.731 59.618 62.300 0.082 0.000 0.989 235 V CB 2.283 34.144 31.823 0.064 0.000 1.040 235 V HN 0.465 nan 8.190 nan 0.000 0.434 236 P HA 0.164 nan 4.420 nan 0.000 0.238 236 P C -0.135 177.178 177.300 0.022 0.000 1.649 236 P CA 0.641 63.759 63.100 0.030 0.000 0.960 236 P CB -0.916 30.797 31.700 0.021 0.000 1.911 237 T N -4.025 110.544 114.554 0.025 0.000 2.893 237 T HA 0.633 4.984 4.350 0.001 0.000 0.291 237 T C 1.013 175.716 174.700 0.006 0.000 1.028 237 T CA -0.767 61.339 62.100 0.010 0.000 0.995 237 T CB 2.179 71.054 68.868 0.012 0.000 1.051 237 T HN -0.075 nan 8.240 nan 0.000 0.470 238 A N 1.766 124.579 122.820 -0.012 0.000 2.067 238 A HA 0.320 4.640 4.320 0.001 0.000 0.217 238 A C 0.875 178.444 177.584 -0.025 0.000 1.156 238 A CA 0.742 52.769 52.037 -0.016 0.000 0.683 238 A CB -0.705 18.275 19.000 -0.034 0.000 0.808 238 A HN 0.895 nan 8.150 nan 0.000 0.455 239 N N -3.196 115.479 118.700 -0.042 0.000 3.127 239 N HA 0.395 5.136 4.740 0.001 0.000 0.239 239 N C -1.594 173.878 175.510 -0.063 0.000 1.407 239 N CA 0.454 53.474 53.050 -0.051 0.000 0.891 239 N CB 1.365 39.817 38.487 -0.057 0.000 1.447 239 N HN 0.443 nan 8.380 nan 0.000 0.507 240 V N 0.157 120.013 119.914 -0.096 0.000 3.345 240 V HA -0.084 4.036 4.120 0.001 0.000 0.481 240 V C -0.704 175.263 176.094 -0.212 0.000 0.682 240 V CA 0.343 62.583 62.300 -0.100 0.000 2.024 240 V CB -1.478 30.363 31.823 0.031 0.000 2.475 240 V HN 0.788 nan 8.190 nan 0.000 0.501 241 S N 2.423 117.831 115.700 -0.487 0.000 2.709 241 S HA 0.935 5.406 4.470 0.001 0.000 0.302 241 S C -0.519 173.846 174.600 -0.392 0.000 1.127 241 S CA -0.300 57.544 58.200 -0.595 0.000 0.905 241 S CB 2.580 65.073 63.200 -1.179 0.000 1.151 241 S HN 1.659 nan 8.310 nan 0.000 0.510 242 V N 1.207 121.003 119.914 -0.196 0.000 2.888 242 V HA 0.644 4.765 4.120 0.001 0.000 0.309 242 V C -1.337 174.759 176.094 0.004 0.000 1.114 242 V CA -0.482 61.694 62.300 -0.206 0.000 0.940 242 V CB 1.942 33.270 31.823 -0.826 0.000 1.021 242 V HN 0.679 nan 8.190 nan 0.000 0.426 243 V N 4.906 124.822 119.914 0.003 0.000 2.481 243 V HA 0.526 4.647 4.120 0.001 0.000 0.286 243 V C -0.550 175.481 176.094 -0.105 0.000 1.042 243 V CA -0.235 62.060 62.300 -0.009 0.000 0.928 243 V CB 1.812 33.611 31.823 -0.041 0.000 0.986 243 V HN 0.951 nan 8.190 nan 0.000 0.462 244 D N 4.538 124.903 120.400 -0.059 0.000 2.420 244 D HA 0.274 4.915 4.640 0.001 0.000 0.255 244 D C -1.088 175.193 176.300 -0.032 0.000 1.185 244 D CA -0.417 53.543 54.000 -0.068 0.000 0.904 244 D CB 1.420 42.189 40.800 -0.052 0.000 1.102 244 D HN 0.315 nan 8.370 nan 0.000 0.534 245 L N 3.400 124.608 121.223 -0.025 0.000 2.265 245 L HA 0.513 4.854 4.340 0.001 0.000 0.289 245 L C -0.612 176.242 176.870 -0.027 0.000 1.033 245 L CA -0.003 54.833 54.840 -0.008 0.000 0.814 245 L CB 1.505 43.575 42.059 0.018 0.000 1.203 245 L HN 0.184 nan 8.230 nan 0.000 0.423 246 T N 5.312 119.842 114.554 -0.041 0.000 2.770 246 T HA 0.525 4.876 4.350 0.001 0.000 0.297 246 T C -0.406 174.269 174.700 -0.041 0.000 0.997 246 T CA -0.367 61.662 62.100 -0.119 0.000 0.949 246 T CB 0.052 68.841 68.868 -0.132 0.000 0.941 246 T HN 0.817 nan 8.240 nan 0.000 0.457 247 C N 2.906 122.181 119.300 -0.041 0.000 2.889 247 C HA 0.783 5.244 4.460 0.001 0.000 0.307 247 C C -0.424 174.701 174.990 0.226 0.000 1.251 247 C CA -1.500 57.580 59.018 0.104 0.000 1.593 247 C CB 1.238 29.033 27.740 0.091 0.000 2.104 247 C HN 0.824 nan 8.230 nan 0.000 0.476 248 R N 1.275 121.949 120.500 0.289 0.000 2.346 248 R HA 0.729 5.070 4.340 0.001 0.000 0.311 248 R C -0.945 175.493 176.300 0.229 0.000 0.983 248 R CA -0.372 55.920 56.100 0.320 0.000 0.880 248 R CB 1.116 31.555 30.300 0.232 0.000 1.100 248 R HN 0.681 nan 8.270 nan 0.000 0.453 249 L N 2.165 123.531 121.223 0.238 0.000 2.331 249 L HA 0.312 4.653 4.340 0.001 0.000 0.275 249 L C 1.239 178.280 176.870 0.286 0.000 1.022 249 L CA -0.559 54.407 54.840 0.210 0.000 0.812 249 L CB 1.714 43.829 42.059 0.094 0.000 1.257 249 L HN 0.652 nan 8.230 nan 0.000 0.435 250 E N 1.141 121.483 120.200 0.237 0.000 2.028 250 E HA -0.027 4.324 4.350 0.001 0.000 0.190 250 E C -0.066 176.696 176.600 0.271 0.000 0.984 250 E CA 1.039 57.572 56.400 0.222 0.000 0.800 250 E CB 0.259 30.049 29.700 0.150 0.000 0.758 250 E HN 0.458 nan 8.360 nan 0.000 0.448 251 K N 1.386 121.908 120.400 0.203 0.000 2.110 251 K HA 0.301 4.622 4.320 0.001 0.000 0.263 251 K C -2.610 173.953 176.600 -0.063 0.000 0.975 251 K CA -2.187 54.194 56.287 0.156 0.000 0.895 251 K CB 1.236 33.837 32.500 0.168 0.000 1.060 251 K HN -0.161 nan 8.250 nan 0.000 0.448 252 P HA 0.008 nan 4.420 nan 0.000 0.268 252 P C -1.427 175.682 177.300 -0.319 0.000 1.205 252 P CA -0.005 62.814 63.100 -0.468 0.000 0.771 252 P CB 0.678 32.282 31.700 -0.160 0.000 0.858 253 A N 2.458 125.011 122.820 -0.445 0.000 2.547 253 A HA 0.355 4.675 4.320 0.001 0.000 0.279 253 A C -0.487 176.885 177.584 -0.353 0.000 1.088 253 A CA -0.744 50.951 52.037 -0.570 0.000 0.796 253 A CB 0.776 18.931 19.000 -1.408 0.000 1.308 253 A HN 0.226 nan 8.150 nan 0.000 0.415 254 K N 1.174 121.459 120.400 -0.192 0.000 2.276 254 K HA 0.052 4.373 4.320 0.001 0.000 0.259 254 K C 0.690 177.259 176.600 -0.051 0.000 1.001 254 K CA -0.135 56.113 56.287 -0.065 0.000 0.927 254 K CB 0.425 32.919 32.500 -0.011 0.000 0.969 254 K HN 0.750 nan 8.250 nan 0.000 0.490 255 Y N 1.816 122.079 120.300 -0.062 0.000 2.224 255 Y HA -0.247 4.303 4.550 0.001 0.000 0.289 255 Y C 1.463 177.382 175.900 0.031 0.000 1.146 255 Y CA 1.920 60.011 58.100 -0.015 0.000 1.182 255 Y CB 0.166 38.639 38.460 0.022 0.000 0.983 255 Y HN 0.612 nan 8.280 nan 0.000 0.524 256 D N -0.132 120.332 120.400 0.107 0.000 2.218 256 D HA -0.163 4.478 4.640 0.001 0.000 0.204 256 D C 1.519 177.815 176.300 -0.006 0.000 0.976 256 D CA 1.367 55.406 54.000 0.066 0.000 0.853 256 D CB -0.175 40.680 40.800 0.092 0.000 0.939 256 D HN 0.482 nan 8.370 nan 0.000 0.481 257 D N 0.425 120.807 120.400 -0.031 0.000 2.144 257 D HA -0.052 4.589 4.640 0.001 0.000 0.200 257 D C 2.340 178.661 176.300 0.034 0.000 0.978 257 D CA 0.297 54.305 54.000 0.013 0.000 0.833 257 D CB -0.075 40.735 40.800 0.018 0.000 0.961 257 D HN 0.298 nan 8.370 nan 0.000 0.470 258 I N 0.961 121.448 120.570 -0.139 0.000 2.179 258 I HA -0.252 3.919 4.170 0.001 0.000 0.242 258 I C 2.282 178.264 176.117 -0.224 0.000 1.088 258 I CA 1.113 62.318 61.300 -0.159 0.000 1.357 258 I CB -0.135 37.644 38.000 -0.369 0.000 1.051 258 I HN -0.089 nan 8.210 nan 0.000 0.409 259 K N 0.850 121.124 120.400 -0.211 0.000 2.063 259 K HA -0.250 4.071 4.320 0.001 0.000 0.208 259 K C 2.178 178.678 176.600 -0.167 0.000 1.048 259 K CA 1.518 57.787 56.287 -0.030 0.000 0.928 259 K CB -0.193 32.411 32.500 0.174 0.000 0.713 259 K HN 0.202 nan 8.250 nan 0.000 0.442 260 K N 1.212 121.542 120.400 -0.117 0.000 2.032 260 K HA -0.163 4.158 4.320 0.001 0.000 0.209 260 K C 2.066 178.558 176.600 -0.181 0.000 1.048 260 K CA 1.829 58.031 56.287 -0.140 0.000 0.927 260 K CB -0.084 32.381 32.500 -0.058 0.000 0.712 260 K HN 0.144 nan 8.250 nan 0.000 0.441 261 V N -1.494 118.344 119.914 -0.128 0.000 2.515 261 V HA -0.116 4.005 4.120 0.001 0.000 0.250 261 V C 2.070 178.039 176.094 -0.209 0.000 1.058 261 V CA 1.370 63.580 62.300 -0.151 0.000 1.064 261 V CB -0.323 31.419 31.823 -0.136 0.000 0.675 261 V HN 0.095 nan 8.190 nan 0.000 0.461 262 V N 0.397 120.139 119.914 -0.287 0.000 2.379 262 V HA -0.178 3.943 4.120 0.001 0.000 0.245 262 V C 2.674 178.582 176.094 -0.312 0.000 1.044 262 V CA 2.411 64.518 62.300 -0.323 0.000 1.036 262 V CB -0.760 30.703 31.823 -0.600 0.000 0.664 262 V HN 0.619 nan 8.190 nan 0.000 0.453 263 K N 0.120 120.162 120.400 -0.596 0.000 2.057 263 K HA -0.278 4.043 4.320 0.001 0.000 0.207 263 K C 2.316 178.724 176.600 -0.319 0.000 1.049 263 K CA 2.020 57.852 56.287 -0.759 0.000 0.931 263 K CB -0.174 31.686 32.500 -1.067 0.000 0.714 263 K HN 0.543 nan 8.250 nan 0.000 0.440 264 Q N -0.008 119.642 119.800 -0.249 0.000 2.096 264 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 264 Q C 1.863 177.801 176.000 -0.103 0.000 0.982 264 Q CA 1.695 57.410 55.803 -0.147 0.000 0.850 264 Q CB -0.218 28.442 28.738 -0.129 0.000 0.901 264 Q HN 0.420 nan 8.270 nan 0.000 0.422 265 A N 0.735 123.490 122.820 -0.108 0.000 1.902 265 A HA -0.195 4.126 4.320 0.001 0.000 0.217 265 A C 2.235 179.808 177.584 -0.019 0.000 1.181 265 A CA 1.907 53.907 52.037 -0.063 0.000 0.623 265 A CB -0.866 18.093 19.000 -0.069 0.000 0.818 265 A HN 0.641 nan 8.150 nan 0.000 0.443 266 S N -0.092 115.600 115.700 -0.013 0.000 2.423 266 S HA -0.127 4.343 4.470 0.001 0.000 0.231 266 S C 1.363 175.998 174.600 0.057 0.000 1.014 266 S CA 1.349 59.583 58.200 0.056 0.000 0.965 266 S CB -0.372 62.891 63.200 0.105 0.000 0.785 266 S HN 0.694 nan 8.310 nan 0.000 0.495 267 E N 0.699 120.905 120.200 0.011 0.000 2.474 267 E HA 0.248 4.598 4.350 0.001 0.000 0.194 267 E C 1.410 178.018 176.600 0.013 0.000 1.041 267 E CA 0.322 56.732 56.400 0.017 0.000 0.874 267 E CB 0.315 30.009 29.700 -0.009 0.000 0.914 267 E HN 0.670 nan 8.360 nan 0.000 0.498 268 G N 1.682 110.485 108.800 0.005 0.000 2.851 268 G HA2 0.036 3.997 3.960 0.001 0.000 0.208 268 G HA3 0.036 3.997 3.960 0.001 0.000 0.208 268 G C -1.396 173.512 174.900 0.013 0.000 1.894 268 G CA -0.243 44.859 45.100 0.003 0.000 0.732 268 G HN -0.049 nan 8.290 nan 0.000 0.802 269 P HA -0.021 nan 4.420 nan 0.000 0.217 269 P C 1.115 178.435 177.300 0.033 0.000 1.148 269 P CA 1.099 64.209 63.100 0.016 0.000 0.828 269 P CB 0.168 31.869 31.700 0.002 0.000 0.783 270 L N -1.230 120.015 121.223 0.036 0.000 2.910 270 L HA 0.242 4.583 4.340 0.001 0.000 0.252 270 L C 1.143 178.062 176.870 0.082 0.000 1.195 270 L CA -0.552 54.322 54.840 0.057 0.000 1.003 270 L CB -0.107 41.986 42.059 0.056 0.000 1.328 270 L HN -0.113 nan 8.230 nan 0.000 0.540 271 K N 1.032 121.475 120.400 0.072 0.000 2.511 271 K HA 0.122 4.442 4.320 0.001 0.000 0.280 271 K C 1.256 177.903 176.600 0.079 0.000 1.008 271 K CA 1.166 57.510 56.287 0.096 0.000 1.050 271 K CB 0.348 32.889 32.500 0.067 0.000 0.889 271 K HN 0.273 nan 8.250 nan 0.000 0.484 272 G N 3.625 112.493 108.800 0.113 0.000 2.253 272 G HA2 -0.276 3.685 3.960 0.001 0.000 0.251 272 G HA3 -0.276 3.685 3.960 0.001 0.000 0.251 272 G C 0.729 175.579 174.900 -0.083 0.000 0.998 272 G CA 0.457 45.496 45.100 -0.101 0.000 0.621 272 G HN 0.628 nan 8.290 nan 0.000 0.524 273 I N -0.762 119.873 120.570 0.109 0.000 3.132 273 I HA 0.375 4.545 4.170 0.001 0.000 0.255 273 I C 0.798 177.071 176.117 0.259 0.000 1.118 273 I CA 0.097 61.474 61.300 0.129 0.000 1.463 273 I CB 0.158 38.200 38.000 0.069 0.000 1.356 273 I HN 0.154 nan 8.210 nan 0.000 0.463 274 L N 1.721 123.087 121.223 0.239 0.000 2.280 274 L HA 0.645 4.986 4.340 0.001 0.000 0.287 274 L C 0.045 177.048 176.870 0.220 0.000 1.023 274 L CA -0.139 54.826 54.840 0.209 0.000 0.819 274 L CB 0.907 43.042 42.059 0.126 0.000 1.212 274 L HN 0.048 nan 8.230 nan 0.000 0.420 275 G N 3.410 112.269 108.800 0.099 0.000 2.491 275 G HA2 0.445 4.406 3.960 0.001 0.000 0.327 275 G HA3 0.445 4.406 3.960 0.001 0.000 0.327 275 G C -2.049 172.943 174.900 0.153 0.000 1.189 275 G CA -0.365 44.676 45.100 -0.099 0.000 0.956 275 G HN 0.615 nan 8.290 nan 0.000 0.491 276 Y N -0.406 119.911 120.300 0.029 0.000 2.433 276 Y HA 0.615 5.165 4.550 0.001 0.000 0.337 276 Y C -0.486 175.467 175.900 0.088 0.000 1.026 276 Y CA -0.689 57.489 58.100 0.131 0.000 1.037 276 Y CB 2.457 40.981 38.460 0.106 0.000 1.245 276 Y HN 0.760 nan 8.280 nan 0.000 0.443 277 T N 4.131 118.408 114.554 -0.462 0.000 2.916 277 T HA 0.363 4.714 4.350 0.001 0.000 0.305 277 T C -0.435 173.984 174.700 -0.469 0.000 1.119 277 T CA -0.423 61.451 62.100 -0.376 0.000 1.008 277 T CB 1.699 70.493 68.868 -0.123 0.000 1.129 277 T HN 0.869 nan 8.240 nan 0.000 0.480 278 E N 0.933 120.962 120.200 -0.285 0.000 2.562 278 E HA 0.132 4.482 4.350 0.001 0.000 0.214 278 E C -0.282 176.374 176.600 0.093 0.000 0.979 278 E CA -0.353 55.996 56.400 -0.084 0.000 1.002 278 E CB 0.352 30.073 29.700 0.034 0.000 1.048 278 E HN 0.544 nan 8.360 nan 0.000 0.488 279 H N 1.201 120.255 119.070 -0.027 0.000 2.671 279 H HA 0.098 4.655 4.556 0.001 0.000 0.372 279 H C 0.644 175.962 175.328 -0.018 0.000 1.227 279 H CA 0.075 56.109 56.048 -0.024 0.000 1.426 279 H CB 0.532 30.265 29.762 -0.048 0.000 1.480 279 H HN -0.059 nan 8.280 nan 0.000 0.611 280 Q N 2.093 121.945 119.800 0.087 0.000 3.184 280 Q HA 0.134 4.475 4.340 0.001 0.000 0.288 280 Q C 0.034 176.038 176.000 0.007 0.000 1.412 280 Q CA -0.283 55.542 55.803 0.037 0.000 0.991 280 Q CB -0.975 27.761 28.738 -0.002 0.000 1.688 280 Q HN 0.398 nan 8.270 nan 0.000 0.554 281 V N -1.268 118.660 119.914 0.024 0.000 3.083 281 V HA 0.682 4.803 4.120 0.001 0.000 0.306 281 V C 0.534 176.562 176.094 -0.111 0.000 1.077 281 V CA -0.782 61.463 62.300 -0.092 0.000 1.073 281 V CB 1.330 33.065 31.823 -0.147 0.000 1.081 281 V HN 0.189 nan 8.190 nan 0.000 0.474 282 V N -0.059 119.687 119.914 -0.279 0.000 3.141 282 V HA 0.634 4.754 4.120 0.001 0.000 0.312 282 V C 1.358 177.092 176.094 -0.601 0.000 1.157 282 V CA 0.044 62.166 62.300 -0.297 0.000 1.041 282 V CB 0.868 32.614 31.823 -0.128 0.000 1.071 282 V HN 1.303 nan 8.190 nan 0.000 0.441 283 S N 0.299 115.673 115.700 -0.544 0.000 2.380 283 S HA -0.223 4.248 4.470 0.001 0.000 0.229 283 S C 1.784 176.263 174.600 -0.202 0.000 1.043 283 S CA 2.145 60.101 58.200 -0.406 0.000 1.038 283 S CB -1.086 62.132 63.200 0.030 0.000 0.872 283 S HN 1.004 nan 8.310 nan 0.000 0.456 284 S N 2.051 117.640 115.700 -0.184 0.000 2.419 284 S HA -0.099 4.372 4.470 0.001 0.000 0.235 284 S C 1.300 175.755 174.600 -0.242 0.000 1.019 284 S CA 1.273 59.374 58.200 -0.165 0.000 0.982 284 S CB -0.617 62.499 63.200 -0.140 0.000 0.789 284 S HN 0.576 nan 8.310 nan 0.000 0.490 285 D N 0.285 120.447 120.400 -0.397 0.000 2.378 285 D HA -0.016 4.625 4.640 0.001 0.000 0.222 285 D C 0.456 176.272 176.300 -0.807 0.000 0.980 285 D CA 0.739 54.381 54.000 -0.598 0.000 0.907 285 D CB -0.123 40.226 40.800 -0.752 0.000 0.899 285 D HN 0.440 nan 8.370 nan 0.000 0.527 286 F N 0.350 120.164 119.950 -0.225 0.000 2.639 286 F HA 0.162 4.690 4.527 0.001 0.000 0.302 286 F C 0.605 176.364 175.800 -0.069 0.000 1.097 286 F CA -0.731 57.196 58.000 -0.121 0.000 1.294 286 F CB -0.111 38.823 39.000 -0.110 0.000 1.027 286 F HN -0.318 nan 8.300 nan 0.000 0.550 287 N N 0.856 119.537 118.700 -0.032 0.000 2.440 287 N HA -0.021 4.720 4.740 0.001 0.000 0.265 287 N C 0.876 176.325 175.510 -0.102 0.000 1.239 287 N CA 0.622 53.640 53.050 -0.053 0.000 0.909 287 N CB 0.646 39.062 38.487 -0.118 0.000 1.066 287 N HN 0.067 nan 8.380 nan 0.000 0.474 288 S N -0.476 115.142 115.700 -0.136 0.000 3.490 288 S HA -0.188 4.283 4.470 0.001 0.000 0.301 288 S C -0.080 174.323 174.600 -0.328 0.000 1.233 288 S CA 0.638 58.416 58.200 -0.704 0.000 0.914 288 S CB -1.141 61.604 63.200 -0.759 0.000 1.047 288 S HN 0.769 nan 8.310 nan 0.000 0.602 289 D N 1.906 122.343 120.400 0.062 0.000 2.312 289 D HA 0.257 4.898 4.640 0.001 0.000 0.252 289 D C 1.405 177.932 176.300 0.379 0.000 1.150 289 D CA 0.695 54.843 54.000 0.247 0.000 0.870 289 D CB 1.235 42.261 40.800 0.377 0.000 1.153 289 D HN 0.398 nan 8.370 nan 0.000 0.457 290 T N 0.557 115.317 114.554 0.342 0.000 3.160 290 T HA -0.024 4.326 4.350 0.001 0.000 0.257 290 T C 1.032 175.815 174.700 0.138 0.000 1.147 290 T CA 0.229 62.485 62.100 0.260 0.000 1.064 290 T CB -0.186 68.762 68.868 0.133 0.000 0.949 290 T HN 0.391 nan 8.240 nan 0.000 0.526 291 H N 1.107 120.305 119.070 0.213 0.000 2.690 291 H HA 0.247 4.803 4.556 0.001 0.000 0.365 291 H C 0.922 176.359 175.328 0.181 0.000 1.142 291 H CA 0.086 56.241 56.048 0.178 0.000 1.417 291 H CB 1.329 31.210 29.762 0.198 0.000 1.446 291 H HN 0.206 nan 8.280 nan 0.000 0.599 292 S N 0.637 116.491 115.700 0.256 0.000 2.446 292 S HA -0.023 4.448 4.470 0.001 0.000 0.225 292 S C 0.727 175.439 174.600 0.186 0.000 1.016 292 S CA 0.312 58.629 58.200 0.195 0.000 0.943 292 S CB 0.340 63.609 63.200 0.116 0.000 0.786 292 S HN 0.568 nan 8.310 nan 0.000 0.508 293 S N 0.410 116.233 115.700 0.204 0.000 2.562 293 S HA 0.466 4.937 4.470 0.001 0.000 0.274 293 S C -1.470 173.216 174.600 0.144 0.000 1.160 293 S CA -0.533 57.753 58.200 0.144 0.000 0.933 293 S CB 1.611 64.862 63.200 0.084 0.000 1.100 293 S HN 0.029 nan 8.310 nan 0.000 0.468 294 T N 4.708 119.313 114.554 0.085 0.000 2.892 294 T HA 0.359 4.710 4.350 0.001 0.000 0.311 294 T C -0.743 174.032 174.700 0.124 0.000 1.033 294 T CA -0.271 61.868 62.100 0.064 0.000 0.991 294 T CB 0.183 69.045 68.868 -0.009 0.000 0.981 294 T HN 0.527 nan 8.240 nan 0.000 0.457 295 F N 3.850 123.823 119.950 0.037 0.000 2.578 295 F HA 0.205 4.732 4.527 0.001 0.000 0.381 295 F C 0.568 176.364 175.800 -0.005 0.000 1.069 295 F CA -0.473 57.545 58.000 0.031 0.000 1.231 295 F CB 0.449 39.515 39.000 0.110 0.000 1.086 295 F HN 0.381 nan 8.300 nan 0.000 0.564 296 D N 5.877 125.944 120.400 -0.556 0.000 2.485 296 D HA 0.288 4.929 4.640 0.001 0.000 0.221 296 D C 0.804 176.724 176.300 -0.634 0.000 1.112 296 D CA 0.209 54.006 54.000 -0.339 0.000 0.911 296 D CB 1.293 42.080 40.800 -0.021 0.000 1.019 296 D HN 0.726 nan 8.370 nan 0.000 0.516 297 A N 3.101 125.620 122.820 -0.502 0.000 1.883 297 A HA -0.104 4.217 4.320 0.001 0.000 0.217 297 A C 2.003 179.616 177.584 0.049 0.000 1.186 297 A CA 1.871 53.817 52.037 -0.152 0.000 0.624 297 A CB -0.696 18.328 19.000 0.041 0.000 0.822 297 A HN 0.573 nan 8.150 nan 0.000 0.444 298 G N -1.297 107.500 108.800 -0.004 0.000 2.484 298 G HA2 0.157 4.118 3.960 0.001 0.000 0.218 298 G HA3 0.157 4.118 3.960 0.001 0.000 0.218 298 G C 1.516 176.395 174.900 -0.034 0.000 1.130 298 G CA 1.140 46.247 45.100 0.012 0.000 0.784 298 G HN 0.790 nan 8.290 nan 0.000 0.543 299 A N 0.456 123.244 122.820 -0.054 0.000 2.021 299 A HA 0.468 4.789 4.320 0.001 0.000 0.216 299 A C 1.755 179.268 177.584 -0.117 0.000 1.163 299 A CA 1.017 53.014 52.037 -0.067 0.000 0.676 299 A CB -0.464 18.508 19.000 -0.047 0.000 0.818 299 A HN 0.508 nan 8.150 nan 0.000 0.453 300 G N -1.046 107.682 108.800 -0.121 0.000 2.616 300 G HA2 0.469 4.430 3.960 0.001 0.000 0.268 300 G HA3 0.469 4.430 3.960 0.001 0.000 0.268 300 G C -0.523 174.225 174.900 -0.254 0.000 1.213 300 G CA -0.108 44.941 45.100 -0.085 0.000 0.926 300 G HN 0.557 nan 8.290 nan 0.000 0.523 301 I N -0.816 119.621 120.570 -0.221 0.000 2.787 301 I HA 0.583 4.754 4.170 0.001 0.000 0.294 301 I C -0.536 175.471 176.117 -0.183 0.000 1.365 301 I CA -0.923 60.182 61.300 -0.325 0.000 1.029 301 I CB 1.965 39.841 38.000 -0.208 0.000 1.313 301 I HN 0.738 nan 8.210 nan 0.000 0.431 302 A N 5.605 128.319 122.820 -0.176 0.000 2.324 302 A HA 0.575 4.896 4.320 0.001 0.000 0.330 302 A C -0.183 177.388 177.584 -0.022 0.000 1.165 302 A CA -0.501 51.517 52.037 -0.031 0.000 0.813 302 A CB 1.555 20.599 19.000 0.074 0.000 1.197 302 A HN 0.824 nan 8.150 nan 0.000 0.484 303 L N 1.527 122.767 121.223 0.029 0.000 2.221 303 L HA 0.273 4.614 4.340 0.001 0.000 0.202 303 L C 0.441 177.375 176.870 0.108 0.000 1.074 303 L CA 1.799 56.694 54.840 0.090 0.000 0.795 303 L CB -0.354 41.837 42.059 0.220 0.000 0.960 303 L HN 0.974 nan 8.230 nan 0.000 0.458 304 N N -4.070 114.713 118.700 0.139 0.000 3.106 304 N HA 0.169 4.910 4.740 0.001 0.000 0.253 304 N C -0.256 175.317 175.510 0.105 0.000 1.506 304 N CA -0.296 52.828 53.050 0.125 0.000 0.876 304 N CB -0.176 38.403 38.487 0.152 0.000 1.452 304 N HN -0.254 nan 8.380 nan 0.000 0.542 305 D N -1.305 119.141 120.400 0.076 0.000 2.351 305 D HA -0.070 4.570 4.640 0.001 0.000 0.216 305 D C 0.106 176.268 176.300 -0.230 0.000 0.968 305 D CA 1.530 55.486 54.000 -0.073 0.000 0.899 305 D CB -0.186 40.553 40.800 -0.102 0.000 0.907 305 D HN 0.577 nan 8.370 nan 0.000 0.514 306 H N -2.360 116.754 119.070 0.073 0.000 2.923 306 H HA 0.264 4.821 4.556 0.001 0.000 0.268 306 H C -0.790 174.673 175.328 0.225 0.000 1.148 306 H CA -0.305 55.804 56.048 0.101 0.000 1.146 306 H CB 0.550 30.359 29.762 0.078 0.000 1.607 306 H HN -0.102 nan 8.280 nan 0.000 0.566 307 F N 2.329 122.333 119.950 0.090 0.000 2.671 307 F HA 0.476 5.004 4.527 0.001 0.000 0.332 307 F C -0.994 174.839 175.800 0.055 0.000 1.189 307 F CA -1.507 56.535 58.000 0.070 0.000 0.988 307 F CB 0.953 39.992 39.000 0.066 0.000 1.258 307 F HN -0.114 nan 8.300 nan 0.000 0.471 308 V N 2.338 122.127 119.914 -0.208 0.000 3.114 308 V HA 0.658 4.779 4.120 0.001 0.000 0.308 308 V C -1.509 174.452 176.094 -0.223 0.000 1.168 308 V CA -1.133 61.069 62.300 -0.164 0.000 1.015 308 V CB 2.082 33.919 31.823 0.024 0.000 1.050 308 V HN 0.727 nan 8.190 nan 0.000 0.433 309 K N 2.588 122.912 120.400 -0.127 0.000 2.394 309 K HA 0.723 5.044 4.320 0.001 0.000 0.260 309 K C -1.574 175.040 176.600 0.022 0.000 0.967 309 K CA -0.675 55.551 56.287 -0.101 0.000 0.855 309 K CB 1.358 33.775 32.500 -0.137 0.000 1.101 309 K HN 0.840 nan 8.250 nan 0.000 0.433 310 L N 5.292 126.545 121.223 0.050 0.000 2.329 310 L HA 0.524 4.864 4.340 0.001 0.000 0.279 310 L C -0.408 176.456 176.870 -0.010 0.000 1.014 310 L CA -1.222 53.695 54.840 0.129 0.000 0.814 310 L CB 1.482 43.711 42.059 0.284 0.000 1.257 310 L HN 0.478 nan 8.230 nan 0.000 0.424 311 I N 1.944 122.420 120.570 -0.156 0.000 2.378 311 I HA 0.417 4.588 4.170 0.001 0.000 0.291 311 I C -0.053 175.860 176.117 -0.340 0.000 0.992 311 I CA -0.121 61.005 61.300 -0.289 0.000 1.154 311 I CB 1.586 39.366 38.000 -0.365 0.000 1.315 311 I HN 0.532 nan 8.210 nan 0.000 0.448 312 S N 5.887 121.404 115.700 -0.305 0.000 2.614 312 S HA 0.587 5.058 4.470 0.001 0.000 0.288 312 S C -1.419 173.025 174.600 -0.260 0.000 1.137 312 S CA -0.514 57.565 58.200 -0.201 0.000 0.992 312 S CB 0.775 63.980 63.200 0.010 0.000 1.026 312 S HN 0.398 nan 8.310 nan 0.000 0.486 313 W N 4.008 125.169 121.300 -0.232 0.000 2.303 313 W HA 0.619 5.280 4.660 0.001 0.000 0.334 313 W C -0.318 176.142 176.519 -0.098 0.000 1.197 313 W CA -0.405 56.735 57.345 -0.342 0.000 1.262 313 W CB 0.647 29.412 29.460 -1.158 0.000 1.153 313 W HN 0.683 nan 8.180 nan 0.000 0.596 314 Y N -0.417 119.913 120.300 0.050 0.000 2.390 314 Y HA 0.227 4.777 4.550 0.001 0.000 0.324 314 Y C -0.971 175.010 175.900 0.134 0.000 1.151 314 Y CA -1.566 56.586 58.100 0.086 0.000 1.053 314 Y CB 0.912 39.420 38.460 0.080 0.000 1.277 314 Y HN 0.323 nan 8.280 nan 0.000 0.432 315 D N 4.706 125.252 120.400 0.245 0.000 2.359 315 D HA -0.013 4.628 4.640 0.001 0.000 0.250 315 D C 0.670 177.101 176.300 0.219 0.000 1.264 315 D CA 0.154 54.271 54.000 0.195 0.000 0.911 315 D CB 0.616 41.599 40.800 0.305 0.000 1.056 315 D HN 0.884 nan 8.370 nan 0.000 0.499 316 N N 3.479 122.201 118.700 0.036 0.000 2.272 316 N HA -0.204 4.537 4.740 0.001 0.000 0.185 316 N C 0.795 176.441 175.510 0.226 0.000 1.014 316 N CA 1.038 54.178 53.050 0.152 0.000 0.870 316 N CB 0.075 38.528 38.487 -0.057 0.000 0.975 316 N HN 0.569 nan 8.380 nan 0.000 0.433 317 E N -0.203 120.141 120.200 0.240 0.000 2.057 317 E HA 0.049 4.400 4.350 0.001 0.000 0.190 317 E C 1.487 178.238 176.600 0.253 0.000 0.969 317 E CA 0.329 56.885 56.400 0.261 0.000 0.812 317 E CB -0.196 29.709 29.700 0.343 0.000 0.777 317 E HN 0.189 nan 8.360 nan 0.000 0.455 318 F N 1.389 121.386 119.950 0.078 0.000 2.163 318 F HA -0.036 4.492 4.527 0.001 0.000 0.297 318 F C 2.272 178.115 175.800 0.070 0.000 1.094 318 F CA 1.442 59.429 58.000 -0.022 0.000 1.290 318 F CB -0.248 38.707 39.000 -0.075 0.000 1.017 318 F HN 0.037 nan 8.300 nan 0.000 0.483 319 G N -1.146 107.849 108.800 0.325 0.000 2.433 319 G HA2 -0.364 3.597 3.960 0.001 0.000 0.216 319 G HA3 -0.364 3.597 3.960 0.001 0.000 0.216 319 G C 1.507 176.503 174.900 0.160 0.000 1.186 319 G CA 1.014 46.262 45.100 0.246 0.000 0.779 319 G HN 0.433 nan 8.290 nan 0.000 0.543 320 Y N 1.999 122.360 120.300 0.102 0.000 2.128 320 Y HA -0.177 4.373 4.550 0.001 0.000 0.284 320 Y C 3.200 179.097 175.900 -0.005 0.000 1.154 320 Y CA 1.985 60.121 58.100 0.061 0.000 1.149 320 Y CB -0.279 38.239 38.460 0.098 0.000 0.976 320 Y HN 0.231 nan 8.280 nan 0.000 0.505 321 S N 0.430 116.169 115.700 0.064 0.000 2.383 321 S HA -0.215 4.256 4.470 0.001 0.000 0.229 321 S C 1.776 176.256 174.600 -0.201 0.000 1.030 321 S CA 1.371 59.520 58.200 -0.085 0.000 1.002 321 S CB -0.417 62.703 63.200 -0.134 0.000 0.829 321 S HN 0.571 nan 8.310 nan 0.000 0.467 322 N N 0.708 119.278 118.700 -0.216 0.000 2.244 322 N HA 0.000 4.741 4.740 0.001 0.000 0.183 322 N C 1.745 177.146 175.510 -0.183 0.000 1.016 322 N CA 0.631 53.560 53.050 -0.201 0.000 0.866 322 N CB -0.072 38.314 38.487 -0.168 0.000 0.980 322 N HN 0.211 nan 8.380 nan 0.000 0.430 323 R N 0.907 121.283 120.500 -0.207 0.000 2.092 323 R HA 0.009 4.350 4.340 0.001 0.000 0.231 323 R C 2.224 178.352 176.300 -0.286 0.000 1.119 323 R CA 0.401 56.359 56.100 -0.238 0.000 0.970 323 R CB -1.029 29.119 30.300 -0.253 0.000 0.864 323 R HN 0.103 nan 8.270 nan 0.000 0.440 324 V N 0.607 120.309 119.914 -0.353 0.000 2.343 324 V HA -0.197 3.924 4.120 0.001 0.000 0.247 324 V C 2.519 178.500 176.094 -0.188 0.000 1.051 324 V CA 1.531 63.660 62.300 -0.287 0.000 1.036 324 V CB -0.457 31.216 31.823 -0.250 0.000 0.654 324 V HN 0.014 nan 8.190 nan 0.000 0.451 325 V N 0.091 119.906 119.914 -0.166 0.000 2.358 325 V HA -0.221 3.900 4.120 0.001 0.000 0.246 325 V C 2.276 178.296 176.094 -0.123 0.000 1.047 325 V CA 2.083 64.307 62.300 -0.126 0.000 1.035 325 V CB -0.694 31.058 31.823 -0.119 0.000 0.658 325 V HN 0.539 nan 8.190 nan 0.000 0.452 326 D N -0.027 120.286 120.400 -0.145 0.000 2.149 326 D HA -0.156 4.484 4.640 0.001 0.000 0.198 326 D C 1.942 178.148 176.300 -0.157 0.000 0.990 326 D CA 1.114 55.026 54.000 -0.146 0.000 0.839 326 D CB -0.279 40.417 40.800 -0.173 0.000 0.948 326 D HN 0.338 nan 8.370 nan 0.000 0.460 327 L N 0.295 121.405 121.223 -0.188 0.000 2.027 327 L HA -0.068 4.273 4.340 0.001 0.000 0.206 327 L C 2.197 178.956 176.870 -0.187 0.000 1.074 327 L CA 1.502 56.216 54.840 -0.210 0.000 0.745 327 L CB -0.472 41.453 42.059 -0.223 0.000 0.898 327 L HN -0.028 nan 8.230 nan 0.000 0.433 328 M N -1.133 118.385 119.600 -0.138 0.000 2.159 328 M HA -0.161 4.320 4.480 0.001 0.000 0.263 328 M C 2.251 178.569 176.300 0.030 0.000 1.063 328 M CA 1.589 56.867 55.300 -0.035 0.000 1.110 328 M CB -0.585 32.052 32.600 0.062 0.000 1.374 328 M HN 0.446 nan 8.290 nan 0.000 0.411 329 A N -0.544 122.259 122.820 -0.027 0.000 1.902 329 A HA -0.219 4.102 4.320 0.001 0.000 0.217 329 A C 2.036 179.609 177.584 -0.018 0.000 1.181 329 A CA 1.643 53.664 52.037 -0.026 0.000 0.623 329 A CB -1.175 17.799 19.000 -0.044 0.000 0.818 329 A HN 0.566 nan 8.150 nan 0.000 0.443 330 H N -0.451 118.543 119.070 -0.126 0.000 2.353 330 H HA -0.070 4.486 4.556 0.001 0.000 0.300 330 H C 2.023 177.280 175.328 -0.119 0.000 1.090 330 H CA 1.999 57.977 56.048 -0.117 0.000 1.327 330 H CB -0.172 29.494 29.762 -0.161 0.000 1.383 330 H HN 0.477 nan 8.280 nan 0.000 0.508 331 M N 0.301 119.739 119.600 -0.269 0.000 2.108 331 M HA -0.159 4.322 4.480 0.001 0.000 0.261 331 M C 2.852 179.147 176.300 -0.008 0.000 1.066 331 M CA 1.630 56.721 55.300 -0.348 0.000 1.107 331 M CB -0.249 32.014 32.600 -0.561 0.000 1.356 331 M HN 0.332 nan 8.290 nan 0.000 0.406 332 A N 0.278 123.148 122.820 0.083 0.000 1.940 332 A HA -0.174 4.147 4.320 0.001 0.000 0.219 332 A C 2.252 179.827 177.584 -0.016 0.000 1.176 332 A CA 2.119 54.194 52.037 0.063 0.000 0.631 332 A CB -0.987 18.002 19.000 -0.018 0.000 0.814 332 A HN 0.605 nan 8.150 nan 0.000 0.446 333 S N -1.154 114.501 115.700 -0.075 0.000 2.507 333 S HA -0.013 4.458 4.470 0.001 0.000 0.235 333 S C 1.275 175.821 174.600 -0.089 0.000 0.988 333 S CA 1.047 59.195 58.200 -0.087 0.000 0.944 333 S CB -0.037 63.099 63.200 -0.107 0.000 0.762 333 S HN 0.418 nan 8.310 nan 0.000 0.526 334 K N 0.832 121.183 120.400 -0.082 0.000 2.358 334 K HA 0.343 4.663 4.320 0.001 0.000 0.200 334 K C 0.286 176.901 176.600 0.026 0.000 1.030 334 K CA -0.045 56.223 56.287 -0.031 0.000 1.097 334 K CB 0.133 32.635 32.500 0.004 0.000 0.862 334 K HN 0.418 nan 8.250 nan 0.000 0.534 335 E N 0.000 120.224 120.200 0.040 0.000 2.725 335 E HA 0.000 4.351 4.350 0.001 0.000 0.291 335 E CA 0.000 56.430 56.400 0.051 0.000 0.976 335 E CB 0.000 29.729 29.700 0.048 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440