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 1aq8_1_A DATA FIRST_RESID 9 DATA SEQUENCE IAALPRQKVE LVDPPFVHAH SQVAEGGPKV VEFTMVIEEK KIVIDDAGTE DATA SEQUENCE VHAMAFNGTV PGPLMVVHQD DYLELTLINP ETNTLMHNID FHAATGALGG DATA SEQUENCE GGLTEINPGE KTILRFKATK PGVFVYHCAP PGMVPWHVVS GMNGAIMVLP DATA SEQUENCE REGLHDGKGK ALTYDKIYYV GEQDFYVPRD ENGKYKKYEA PGDAYEDTVK DATA SEQUENCE VMRTLTPTHV VFNGAVGALT GDKAMTAAVG EKVLIVHSQA NRDTRPHLIG DATA SEQUENCE GHGDYVWATG KFNTPPDVDQ ETWFIPGGAA GAAFYTFQQP GIYAYVNHNL DATA SEQUENCE IEAFELGAAA HFKVTGEWND DLMTSVLAPS G 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 175.994 176.117 -0.206 0.000 1.063 9 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 9 I CB 0.000 37.852 38.000 -0.247 0.000 1.214 10 A N 2.640 125.375 122.820 -0.141 0.000 2.032 10 A HA -0.161 nan 4.320 nan 0.000 0.221 10 A C 1.001 178.528 177.584 -0.096 0.000 1.165 10 A CA 2.606 54.574 52.037 -0.115 0.000 0.645 10 A CB -0.726 18.226 19.000 -0.080 0.000 0.807 10 A HN 0.220 8.300 8.150 -0.116 0.000 0.453 11 A N -2.982 119.789 122.820 -0.081 0.000 2.251 11 A HA 0.019 nan 4.320 nan 0.000 0.209 11 A C -0.098 177.449 177.584 -0.062 0.000 1.187 11 A CA -0.212 51.788 52.037 -0.061 0.000 0.823 11 A CB -0.014 18.960 19.000 -0.044 0.000 0.846 11 A HN -0.240 7.829 8.150 -0.080 0.033 0.486 12 L N 0.578 121.750 121.223 -0.085 0.000 2.439 12 L HA 0.180 nan 4.340 nan 0.000 0.269 12 L C -1.849 174.981 176.870 -0.068 0.000 1.179 12 L CA -2.136 52.662 54.840 -0.070 0.000 0.828 12 L CB -0.065 41.939 42.059 -0.092 0.000 1.106 12 L HN -0.371 7.612 8.230 -0.117 0.177 0.467 13 P HA 0.037 nan 4.420 nan 0.000 0.271 13 P C -1.543 175.721 177.300 -0.060 0.000 1.216 13 P CA 0.023 63.094 63.100 -0.048 0.000 0.771 13 P CB 0.517 32.195 31.700 -0.036 0.000 0.864 14 R N 1.251 121.710 120.500 -0.070 0.000 2.346 14 R HA 0.538 nan 4.340 nan 0.000 0.311 14 R C -1.041 175.204 176.300 -0.091 0.000 0.983 14 R CA -0.856 55.192 56.100 -0.086 0.000 0.880 14 R CB 1.194 31.442 30.300 -0.087 0.000 1.100 14 R HN 0.173 8.405 8.270 -0.064 0.000 0.453 15 Q N 5.632 125.360 119.800 -0.120 0.000 2.275 15 Q HA 0.245 nan 4.340 nan 0.000 0.266 15 Q C -1.670 174.200 176.000 -0.218 0.000 1.002 15 Q CA -0.829 54.892 55.803 -0.137 0.000 0.761 15 Q CB 3.614 32.285 28.738 -0.112 0.000 1.255 15 Q HN 0.723 8.912 8.270 -0.135 0.000 0.446 16 K N 5.683 125.966 120.400 -0.195 0.000 2.234 16 K HA 0.439 nan 4.320 nan 0.000 0.282 16 K C -0.777 175.656 176.600 -0.279 0.000 1.039 16 K CA -0.009 56.131 56.287 -0.246 0.000 0.928 16 K CB 0.883 33.293 32.500 -0.151 0.000 1.039 16 K HN 0.301 8.465 8.250 -0.143 0.000 0.470 17 V N 4.790 124.440 119.914 -0.440 0.000 2.555 17 V HA 0.187 nan 4.120 nan 0.000 0.302 17 V C -0.800 175.174 176.094 -0.201 0.000 1.038 17 V CA -1.177 60.892 62.300 -0.386 0.000 0.887 17 V CB 2.097 33.516 31.823 -0.672 0.000 0.991 17 V HN 0.239 8.070 8.190 -0.598 0.000 0.434 18 E N 5.458 125.605 120.200 -0.087 0.000 2.194 18 E HA 0.131 nan 4.350 nan 0.000 0.284 18 E C -0.769 175.877 176.600 0.076 0.000 1.035 18 E CA -0.896 55.511 56.400 0.011 0.000 0.836 18 E CB 0.622 30.337 29.700 0.025 0.000 1.070 18 E HN 0.176 8.488 8.360 -0.081 0.000 0.401 19 L N 1.537 122.840 121.223 0.134 0.000 2.453 19 L HA 0.126 nan 4.340 nan 0.000 0.261 19 L C -0.532 176.455 176.870 0.196 0.000 1.179 19 L CA -0.089 54.876 54.840 0.207 0.000 0.813 19 L CB 0.818 42.998 42.059 0.201 0.000 1.110 19 L HN 0.250 8.556 8.230 0.128 0.000 0.466 20 V N -2.909 117.147 119.914 0.236 0.000 2.823 20 V HA 0.326 nan 4.120 nan 0.000 0.312 20 V C -1.121 175.104 176.094 0.219 0.000 1.072 20 V CA -2.936 59.485 62.300 0.203 0.000 0.937 20 V CB 3.091 35.038 31.823 0.207 0.000 1.013 20 V HN 0.120 8.482 8.190 0.286 0.000 0.430 21 D N 3.031 123.552 120.400 0.202 0.000 2.424 21 D HA 0.290 nan 4.640 nan 0.000 0.244 21 D C -0.897 175.552 176.300 0.250 0.000 1.134 21 D CA -1.748 52.374 54.000 0.203 0.000 0.881 21 D CB -0.236 40.663 40.800 0.166 0.000 1.191 21 D HN 0.114 8.588 8.370 0.173 0.000 0.445 22 P HA 0.087 nan 4.420 nan 0.000 0.271 22 P C -1.702 175.626 177.300 0.048 0.000 1.233 22 P CA -1.114 62.075 63.100 0.148 0.000 0.789 22 P CB -0.613 31.147 31.700 0.100 0.000 0.951 23 P HA 0.098 nan 4.420 nan 0.000 0.245 23 P C -1.180 176.046 177.300 -0.122 0.000 1.212 23 P CA 0.480 63.464 63.100 -0.192 0.000 0.774 23 P CB 0.461 31.951 31.700 -0.349 0.000 0.999 24 F N 0.100 120.135 119.950 0.140 0.000 2.380 24 F HA 0.043 nan 4.527 nan 0.000 0.325 24 F C -0.856 174.995 175.800 0.086 0.000 1.136 24 F CA 1.230 59.285 58.000 0.091 0.000 1.171 24 F CB 0.833 39.880 39.000 0.078 0.000 1.230 24 F HN -0.812 7.497 8.300 0.157 0.085 0.554 25 V N -0.038 120.016 119.914 0.233 0.000 2.769 25 V HA 0.286 nan 4.120 nan 0.000 0.312 25 V C -0.662 175.520 176.094 0.147 0.000 1.061 25 V CA -2.191 60.171 62.300 0.104 0.000 0.931 25 V CB 1.652 33.463 31.823 -0.020 0.000 1.010 25 V HN 0.233 8.576 8.190 0.255 0.000 0.433 26 H N 1.188 120.376 119.070 0.196 0.000 2.745 26 H HA 0.113 nan 4.556 nan 0.000 0.373 26 H C 0.008 175.511 175.328 0.293 0.000 1.226 26 H CA -1.161 55.013 56.048 0.210 0.000 1.435 26 H CB 0.428 30.315 29.762 0.209 0.000 1.461 26 H HN 0.342 8.622 8.280 0.001 0.000 0.616 27 A N 1.555 124.636 122.820 0.435 0.000 2.540 27 A HA -0.199 nan 4.320 nan 0.000 0.239 27 A C -1.436 176.419 177.584 0.451 0.000 1.061 27 A CA 1.473 53.695 52.037 0.308 0.000 0.758 27 A CB 0.110 19.221 19.000 0.185 0.000 0.991 27 A HN 0.493 8.873 8.150 0.384 0.000 0.502 28 H N -0.695 118.469 119.070 0.157 0.000 2.950 28 H HA 0.199 nan 4.556 nan 0.000 0.307 28 H C -2.239 173.159 175.328 0.116 0.000 1.403 28 H CA -1.526 54.618 56.048 0.161 0.000 1.145 28 H CB 1.426 31.257 29.762 0.115 0.000 1.844 28 H HN -0.200 8.021 8.280 -0.098 0.000 0.515 29 S N -1.257 114.547 115.700 0.173 0.000 2.482 29 S HA 0.232 nan 4.470 nan 0.000 0.303 29 S C 0.575 175.319 174.600 0.240 0.000 1.091 29 S CA -1.834 56.408 58.200 0.070 0.000 1.057 29 S CB 2.355 65.588 63.200 0.055 0.000 1.031 29 S HN -0.027 8.501 8.310 0.364 0.000 0.485 30 Q N 1.621 121.456 119.800 0.057 0.000 2.050 30 Q HA -0.268 nan 4.340 nan 0.000 0.202 30 Q C -0.111 176.017 176.000 0.214 0.000 0.980 30 Q CA 2.608 58.454 55.803 0.073 0.000 0.840 30 Q CB 0.187 28.781 28.738 -0.240 0.000 0.898 30 Q HN 0.525 8.734 8.270 -0.102 0.000 0.424 31 V N -1.614 118.330 119.914 0.049 0.000 2.546 31 V HA 0.087 nan 4.120 nan 0.000 0.284 31 V C -1.410 174.568 176.094 -0.194 0.000 1.050 31 V CA -1.528 60.755 62.300 -0.029 0.000 0.981 31 V CB 0.701 32.486 31.823 -0.064 0.000 0.990 31 V HN -0.503 7.675 8.190 -0.020 0.000 0.474 32 A N 6.507 129.036 122.820 -0.485 0.000 2.511 32 A HA 0.113 nan 4.320 nan 0.000 0.242 32 A C -0.705 176.701 177.584 -0.296 0.000 1.069 32 A CA 0.604 52.200 52.037 -0.735 0.000 0.763 32 A CB 0.279 18.910 19.000 -0.614 0.000 1.001 32 A HN 0.729 8.577 8.150 -0.321 0.109 0.498 33 E N 3.789 123.861 120.200 -0.213 0.000 2.073 33 E HA 0.122 nan 4.350 nan 0.000 0.269 33 E C 0.148 176.700 176.600 -0.079 0.000 0.917 33 E CA -0.697 55.641 56.400 -0.103 0.000 0.757 33 E CB 0.722 30.389 29.700 -0.056 0.000 1.111 33 E HN 0.423 8.640 8.360 -0.238 0.000 0.410 34 G N 4.432 113.191 108.800 -0.068 0.000 2.728 34 G HA2 -0.318 nan 3.960 nan 0.000 0.294 34 G HA3 -0.318 nan 3.960 nan 0.000 0.294 34 G C -1.110 173.761 174.900 -0.048 0.000 1.342 34 G CA -0.922 44.149 45.100 -0.048 0.000 0.866 34 G HN -0.033 8.215 8.290 -0.071 0.000 0.534 35 G N -1.680 107.103 108.800 -0.029 0.000 2.535 35 G HA2 0.158 nan 3.960 nan 0.000 0.282 35 G HA3 0.158 nan 3.960 nan 0.000 0.282 35 G C -1.522 173.377 174.900 -0.002 0.000 1.350 35 G CA -1.248 43.843 45.100 -0.016 0.000 1.039 35 G HN -0.073 8.202 8.290 -0.024 0.000 0.509 36 P HA -0.005 nan 4.420 nan 0.000 0.267 36 P C -1.941 175.398 177.300 0.065 0.000 1.200 36 P CA 0.409 63.542 63.100 0.055 0.000 0.772 36 P CB 0.444 32.198 31.700 0.090 0.000 0.855 37 K N -2.161 118.288 120.400 0.082 0.000 2.536 37 K HA 0.478 nan 4.320 nan 0.000 0.269 37 K C -1.388 175.257 176.600 0.075 0.000 0.965 37 K CA -1.873 54.444 56.287 0.049 0.000 0.860 37 K CB 2.310 34.813 32.500 0.005 0.000 1.423 37 K HN 0.144 8.710 8.250 0.092 -0.261 0.438 38 V N 1.478 121.394 119.914 0.004 0.000 2.339 38 V HA 0.391 nan 4.120 nan 0.000 0.261 38 V C -0.776 175.265 176.094 -0.087 0.000 1.058 38 V CA -0.409 61.879 62.300 -0.020 0.000 0.897 38 V CB -1.081 30.679 31.823 -0.104 0.000 1.052 38 V HN 0.524 8.692 8.190 -0.036 0.000 0.480 39 V N 9.167 129.018 119.914 -0.106 0.000 2.427 39 V HA 0.087 nan 4.120 nan 0.000 0.268 39 V C -0.494 175.391 176.094 -0.348 0.000 1.046 39 V CA -0.770 61.385 62.300 -0.241 0.000 0.970 39 V CB -0.796 30.915 31.823 -0.187 0.000 1.001 39 V HN 0.993 9.147 8.190 -0.060 0.000 0.476 40 E N 7.611 127.555 120.200 -0.426 0.000 2.227 40 E HA 0.652 nan 4.350 nan 0.000 0.282 40 E C -1.396 174.871 176.600 -0.555 0.000 1.015 40 E CA -1.094 55.102 56.400 -0.341 0.000 0.823 40 E CB 1.717 31.295 29.700 -0.203 0.000 1.081 40 E HN 0.679 8.682 8.360 -0.400 0.117 0.396 41 F N 2.895 122.803 119.950 -0.071 0.000 2.588 41 F HA 0.493 nan 4.527 nan 0.000 0.314 41 F C -1.419 174.367 175.800 -0.024 0.000 1.069 41 F CA -0.981 56.984 58.000 -0.059 0.000 0.931 41 F CB 4.554 43.518 39.000 -0.061 0.000 1.260 41 F HN 0.608 8.943 8.300 0.058 0.000 0.465 42 T N 3.372 118.047 114.554 0.203 0.000 2.928 42 T HA 0.662 nan 4.350 nan 0.000 0.296 42 T C -1.093 173.684 174.700 0.128 0.000 1.000 42 T CA -0.143 62.034 62.100 0.128 0.000 0.989 42 T CB 1.457 70.372 68.868 0.079 0.000 1.005 42 T HN 0.332 8.719 8.240 0.245 0.000 0.442 43 M N 6.835 126.507 119.600 0.120 0.000 2.327 43 M HA 0.385 nan 4.480 nan 0.000 0.298 43 M C -2.040 174.341 176.300 0.136 0.000 1.065 43 M CA -0.531 54.849 55.300 0.133 0.000 0.916 43 M CB 4.904 37.590 32.600 0.143 0.000 1.630 43 M HN 0.664 9.024 8.290 0.117 0.000 0.442 44 V N 2.733 122.718 119.914 0.117 0.000 2.427 44 V HA 0.620 nan 4.120 nan 0.000 0.286 44 V C -0.473 175.667 176.094 0.076 0.000 1.034 44 V CA -1.025 61.329 62.300 0.090 0.000 0.893 44 V CB 0.454 32.318 31.823 0.068 0.000 0.982 44 V HN 0.527 8.786 8.190 0.115 0.000 0.452 45 I N 8.099 128.690 120.570 0.036 0.000 2.441 45 I HA 0.061 nan 4.170 nan 0.000 0.287 45 I C -0.770 175.305 176.117 -0.070 0.000 1.049 45 I CA 0.425 61.677 61.300 -0.080 0.000 1.381 45 I CB 0.390 38.268 38.000 -0.204 0.000 1.409 45 I HN 0.595 8.836 8.210 0.052 0.000 0.523 46 E N 7.820 127.962 120.200 -0.096 0.000 2.218 46 E HA 0.313 nan 4.350 nan 0.000 0.263 46 E C -1.613 174.941 176.600 -0.078 0.000 0.879 46 E CA -1.465 54.904 56.400 -0.052 0.000 0.762 46 E CB 3.022 32.711 29.700 -0.018 0.000 1.166 46 E HN 0.687 8.965 8.360 -0.136 0.000 0.415 47 E N 6.516 126.696 120.200 -0.034 0.000 2.081 47 E HA 0.326 nan 4.350 nan 0.000 0.276 47 E C -1.417 175.189 176.600 0.009 0.000 0.950 47 E CA -0.436 55.952 56.400 -0.019 0.000 0.776 47 E CB 0.821 30.541 29.700 0.033 0.000 1.094 47 E HN -0.142 8.383 8.360 -0.004 -0.168 0.402 48 K N 2.892 123.286 120.400 -0.010 0.000 2.532 48 K HA 0.340 nan 4.320 nan 0.000 0.265 48 K C -1.572 174.984 176.600 -0.072 0.000 0.948 48 K CA -1.723 54.554 56.287 -0.016 0.000 0.842 48 K CB 3.097 35.583 32.500 -0.023 0.000 1.392 48 K HN 0.555 8.783 8.250 -0.037 0.000 0.436 49 K N 1.904 122.232 120.400 -0.120 0.000 2.322 49 K HA 0.337 nan 4.320 nan 0.000 0.283 49 K C -0.189 176.305 176.600 -0.176 0.000 1.042 49 K CA 0.366 56.509 56.287 -0.240 0.000 0.958 49 K CB 0.369 32.688 32.500 -0.302 0.000 0.984 49 K HN 0.270 8.473 8.250 -0.079 0.000 0.473 50 I N -0.899 119.546 120.570 -0.209 0.000 2.785 50 I HA 0.464 nan 4.170 nan 0.000 0.302 50 I C -1.712 174.272 176.117 -0.222 0.000 1.069 50 I CA -1.638 59.556 61.300 -0.178 0.000 1.045 50 I CB 3.540 41.447 38.000 -0.156 0.000 1.236 50 I HN 0.358 8.410 8.210 -0.263 0.000 0.429 51 V N 4.629 124.436 119.914 -0.177 0.000 2.407 51 V HA 0.399 nan 4.120 nan 0.000 0.278 51 V C -0.032 175.940 176.094 -0.204 0.000 1.037 51 V CA -0.012 62.176 62.300 -0.187 0.000 0.900 51 V CB 0.813 32.563 31.823 -0.123 0.000 0.983 51 V HN 0.042 8.151 8.190 -0.136 0.000 0.459 52 I N 0.020 120.416 120.570 -0.291 0.000 3.956 52 I HA 0.414 nan 4.170 nan 0.000 0.333 52 I C -1.138 174.879 176.117 -0.167 0.000 1.302 52 I CA -0.481 60.652 61.300 -0.279 0.000 1.122 52 I CB 0.699 38.386 38.000 -0.521 0.000 1.013 52 I HN 0.902 8.902 8.210 -0.349 0.000 0.405 53 D N -0.997 119.326 120.400 -0.128 0.000 2.692 53 D HA 0.055 nan 4.640 nan 0.000 0.303 53 D C -1.105 175.178 176.300 -0.028 0.000 1.278 53 D CA -0.698 53.279 54.000 -0.038 0.000 0.852 53 D CB 1.499 42.323 40.800 0.040 0.000 1.375 53 D HN -0.664 7.615 8.370 -0.151 0.000 0.453 54 D N -3.803 116.596 120.400 -0.002 0.000 2.378 54 D HA -0.146 nan 4.640 nan 0.000 0.227 54 D C -0.227 176.079 176.300 0.009 0.000 1.012 54 D CA 0.927 54.928 54.000 0.001 0.000 0.905 54 D CB -0.946 39.859 40.800 0.008 0.000 0.895 54 D HN 0.328 8.704 8.370 0.010 0.000 0.532 55 A N -2.009 120.823 122.820 0.020 0.000 2.423 55 A HA 0.188 nan 4.320 nan 0.000 0.246 55 A C 0.460 178.055 177.584 0.019 0.000 1.278 55 A CA -0.492 51.569 52.037 0.039 0.000 0.903 55 A CB -0.140 18.916 19.000 0.094 0.000 0.997 55 A HN -0.635 7.653 8.150 0.020 -0.126 0.510 56 G N -0.359 108.429 108.800 -0.019 0.000 2.179 56 G HA2 -0.367 nan 3.960 nan 0.000 0.257 56 G HA3 -0.367 nan 3.960 nan 0.000 0.257 56 G C -0.055 174.801 174.900 -0.073 0.000 1.010 56 G CA 0.661 45.735 45.100 -0.043 0.000 0.736 56 G HN -0.564 7.637 8.290 -0.024 0.074 0.513 57 T N 3.161 117.645 114.554 -0.117 0.000 2.817 57 T HA -0.127 nan 4.350 nan 0.000 0.295 57 T C -0.684 173.850 174.700 -0.277 0.000 0.958 57 T CA 2.033 64.004 62.100 -0.215 0.000 1.157 57 T CB 0.174 68.782 68.868 -0.433 0.000 0.898 57 T HN -0.273 8.202 8.240 -0.101 -0.296 0.536 58 E N 5.766 125.833 120.200 -0.221 0.000 2.248 58 E HA 0.739 nan 4.350 nan 0.000 0.272 58 E C -1.360 175.064 176.600 -0.293 0.000 1.008 58 E CA -0.609 55.642 56.400 -0.248 0.000 0.856 58 E CB 2.315 31.901 29.700 -0.190 0.000 1.120 58 E HN 0.102 8.372 8.360 -0.150 0.000 0.397 59 V N 0.802 120.503 119.914 -0.354 0.000 2.808 59 V HA 0.302 nan 4.120 nan 0.000 0.308 59 V C -1.503 174.418 176.094 -0.288 0.000 1.099 59 V CA -1.251 60.844 62.300 -0.341 0.000 0.920 59 V CB 4.009 35.461 31.823 -0.618 0.000 1.014 59 V HN 0.441 8.421 8.190 -0.351 0.000 0.425 60 H N 6.030 125.032 119.070 -0.113 0.000 3.118 60 H HA 0.218 nan 4.556 nan 0.000 0.266 60 H C -0.735 174.498 175.328 -0.158 0.000 1.465 60 H CA -0.231 55.760 56.048 -0.095 0.000 1.460 60 H CB -0.877 28.861 29.762 -0.040 0.000 1.661 60 H HN 0.326 8.643 8.280 0.063 0.000 0.516 61 A N 3.231 125.998 122.820 -0.089 0.000 2.407 61 A HA 0.212 nan 4.320 nan 0.000 0.248 61 A C -1.546 175.965 177.584 -0.123 0.000 1.082 61 A CA -0.306 51.674 52.037 -0.096 0.000 0.785 61 A CB 1.004 19.960 19.000 -0.074 0.000 1.020 61 A HN 0.611 8.673 8.150 -0.122 0.014 0.489 62 M N 2.748 122.240 119.600 -0.180 0.000 2.006 62 M HA 0.271 nan 4.480 nan 0.000 0.314 62 M C -1.745 174.383 176.300 -0.287 0.000 0.926 62 M CA -0.517 54.621 55.300 -0.270 0.000 0.906 62 M CB 1.272 33.664 32.600 -0.348 0.000 1.422 62 M HN -0.068 8.128 8.290 -0.157 0.000 0.397 63 A N 3.229 125.903 122.820 -0.243 0.000 2.342 63 A HA 0.649 nan 4.320 nan 0.000 0.323 63 A C -1.814 175.678 177.584 -0.153 0.000 1.125 63 A CA -1.698 50.241 52.037 -0.164 0.000 0.785 63 A CB 3.232 22.210 19.000 -0.036 0.000 1.221 63 A HN 0.861 8.885 8.150 -0.210 0.000 0.463 64 F N 2.033 121.989 119.950 0.010 0.000 2.467 64 F HA -0.062 nan 4.527 nan 0.000 0.362 64 F C 0.518 176.356 175.800 0.062 0.000 1.090 64 F CA 0.541 58.568 58.000 0.045 0.000 1.202 64 F CB 0.133 39.225 39.000 0.152 0.000 1.113 64 F HN 0.485 8.852 8.300 0.112 0.000 0.541 65 N N 4.427 123.268 118.700 0.235 0.000 2.741 65 N HA -0.382 nan 4.740 nan 0.000 0.251 65 N C 0.052 175.633 175.510 0.118 0.000 1.112 65 N CA 0.764 53.912 53.050 0.163 0.000 0.750 65 N CB -0.529 38.065 38.487 0.178 0.000 1.119 65 N HN 0.681 9.100 8.380 0.221 0.093 0.561 66 G N -6.936 101.914 108.800 0.084 0.000 2.162 66 G HA2 -0.471 nan 3.960 nan 0.000 0.260 66 G HA3 -0.471 nan 3.960 nan 0.000 0.260 66 G C -1.530 173.405 174.900 0.058 0.000 0.976 66 G CA 0.738 45.869 45.100 0.051 0.000 0.655 66 G HN -0.292 7.995 8.290 0.075 0.048 0.533 67 T N -4.890 109.718 114.554 0.090 0.000 2.916 67 T HA 0.416 nan 4.350 nan 0.000 0.292 67 T C -2.122 172.630 174.700 0.087 0.000 1.055 67 T CA -2.343 59.808 62.100 0.086 0.000 1.009 67 T CB 2.945 71.878 68.868 0.109 0.000 1.118 67 T HN -0.562 7.710 8.240 0.123 0.042 0.497 68 V N 1.307 121.258 119.914 0.063 0.000 2.349 68 V HA 0.462 nan 4.120 nan 0.000 0.284 68 V C -1.685 174.415 176.094 0.010 0.000 1.014 68 V CA -3.988 58.343 62.300 0.052 0.000 0.826 68 V CB 0.626 32.499 31.823 0.084 0.000 1.009 68 V HN 0.365 8.587 8.190 0.053 0.000 0.431 69 P HA 0.347 nan 4.420 nan 0.000 0.289 69 P C -1.267 176.117 177.300 0.141 0.000 1.299 69 P CA -1.287 61.832 63.100 0.032 0.000 0.766 69 P CB 1.576 33.265 31.700 -0.018 0.000 1.226 70 G N -1.268 107.643 108.800 0.185 0.000 2.569 70 G HA2 0.058 nan 3.960 nan 0.000 0.249 70 G HA3 0.058 nan 3.960 nan 0.000 0.249 70 G C -1.380 173.702 174.900 0.303 0.000 1.216 70 G CA -1.624 43.656 45.100 0.300 0.000 0.845 70 G HN 0.137 8.368 8.290 0.102 0.120 0.568 71 P HA -0.082 nan 4.420 nan 0.000 0.270 71 P C -1.543 175.835 177.300 0.130 0.000 1.223 71 P CA -0.279 62.957 63.100 0.228 0.000 0.785 71 P CB 0.796 32.608 31.700 0.187 0.000 0.923 72 L N 0.732 121.963 121.223 0.013 0.000 2.281 72 L HA 0.123 nan 4.340 nan 0.000 0.285 72 L C -0.936 175.867 176.870 -0.112 0.000 1.074 72 L CA -0.578 54.129 54.840 -0.221 0.000 0.817 72 L CB 0.896 42.727 42.059 -0.379 0.000 1.168 72 L HN 0.124 8.424 8.230 0.116 0.000 0.434 73 M N 7.368 126.866 119.600 -0.171 0.000 2.129 73 M HA 0.162 nan 4.480 nan 0.000 0.348 73 M C -1.551 174.697 176.300 -0.087 0.000 1.116 73 M CA -0.554 54.574 55.300 -0.288 0.000 1.022 73 M CB 1.591 33.695 32.600 -0.827 0.000 1.599 73 M HN -0.298 7.915 8.290 -0.129 0.000 0.449 74 V N 5.437 125.450 119.914 0.164 0.000 2.417 74 V HA 0.700 nan 4.120 nan 0.000 0.291 74 V C -0.736 175.456 176.094 0.163 0.000 1.024 74 V CA -0.947 61.340 62.300 -0.022 0.000 0.861 74 V CB 0.180 31.743 31.823 -0.432 0.000 0.985 74 V HN -0.010 8.669 8.190 0.816 0.000 0.436 75 V N 1.587 121.513 119.914 0.020 0.000 3.165 75 V HA 0.750 nan 4.120 nan 0.000 0.309 75 V C -2.016 173.992 176.094 -0.142 0.000 1.267 75 V CA -2.844 59.476 62.300 0.033 0.000 1.067 75 V CB 3.425 35.278 31.823 0.050 0.000 1.082 75 V HN 0.935 9.097 8.190 -0.046 0.000 0.451 76 H N -1.122 117.981 119.070 0.055 0.000 2.616 76 H HA 0.631 nan 4.556 nan 0.000 0.353 76 H C -1.140 174.199 175.328 0.018 0.000 1.170 76 H CA -1.722 54.357 56.048 0.052 0.000 1.212 76 H CB 3.234 33.022 29.762 0.043 0.000 1.653 76 H HN -0.080 8.544 8.280 0.171 -0.242 0.537 77 Q N 0.342 120.238 119.800 0.160 0.000 2.304 77 Q HA -0.510 nan 4.340 nan 0.000 0.301 77 Q C 0.239 176.250 176.000 0.018 0.000 1.063 77 Q CA 2.519 58.368 55.803 0.076 0.000 0.947 77 Q CB 0.390 29.187 28.738 0.098 0.000 1.201 77 Q HN 0.355 8.752 8.270 0.211 0.000 0.389 78 D N 3.425 123.783 120.400 -0.070 0.000 3.006 78 D HA -0.395 nan 4.640 nan 0.000 0.205 78 D C -0.874 175.296 176.300 -0.216 0.000 1.075 78 D CA 1.996 55.907 54.000 -0.148 0.000 1.000 78 D CB -0.579 40.182 40.800 -0.066 0.000 1.097 78 D HN 0.648 8.859 8.370 -0.083 0.109 0.426 79 D N -1.880 118.416 120.400 -0.174 0.000 2.388 79 D HA 0.416 nan 4.640 nan 0.000 0.254 79 D C -1.598 174.500 176.300 -0.338 0.000 1.111 79 D CA -0.194 53.735 54.000 -0.117 0.000 0.993 79 D CB 1.988 42.781 40.800 -0.011 0.000 1.118 79 D HN -0.640 7.593 8.370 -0.123 0.063 0.502 80 Y N -2.557 117.635 120.300 -0.180 0.000 2.360 80 Y HA 0.510 nan 4.550 nan 0.000 0.337 80 Y C -1.051 174.624 175.900 -0.374 0.000 1.039 80 Y CA -1.137 56.789 58.100 -0.290 0.000 1.109 80 Y CB 2.391 40.732 38.460 -0.198 0.000 1.201 80 Y HN 0.305 8.700 8.280 0.192 0.000 0.458 81 L N 2.756 123.637 121.223 -0.570 0.000 2.276 81 L HA 0.456 nan 4.340 nan 0.000 0.286 81 L C -2.052 174.596 176.870 -0.370 0.000 1.024 81 L CA -1.230 53.292 54.840 -0.530 0.000 0.826 81 L CB 1.832 43.316 42.059 -0.959 0.000 1.211 81 L HN 0.672 8.344 8.230 -0.931 0.000 0.422 82 E N 7.913 128.035 120.200 -0.130 0.000 2.101 82 E HA 0.468 nan 4.350 nan 0.000 0.260 82 E C -2.366 174.253 176.600 0.032 0.000 0.897 82 E CA -1.543 54.826 56.400 -0.051 0.000 0.744 82 E CB 2.197 31.863 29.700 -0.057 0.000 1.140 82 E HN 0.675 8.977 8.360 -0.097 0.000 0.419 83 L N 7.660 128.933 121.223 0.083 0.000 2.295 83 L HA 0.650 nan 4.340 nan 0.000 0.285 83 L C -2.052 174.891 176.870 0.122 0.000 1.035 83 L CA -1.181 53.750 54.840 0.151 0.000 0.806 83 L CB 2.579 44.773 42.059 0.225 0.000 1.214 83 L HN 0.681 8.954 8.230 0.072 0.000 0.426 84 T N 8.749 123.368 114.554 0.108 0.000 2.781 84 T HA 0.399 nan 4.350 nan 0.000 0.305 84 T C -1.930 172.831 174.700 0.102 0.000 1.001 84 T CA 0.198 62.351 62.100 0.088 0.000 0.950 84 T CB 0.002 68.908 68.868 0.063 0.000 0.955 84 T HN 0.794 8.998 8.240 0.119 0.107 0.471 85 L N 8.463 129.752 121.223 0.110 0.000 2.275 85 L HA 0.852 nan 4.340 nan 0.000 0.288 85 L C -2.285 174.653 176.870 0.114 0.000 1.046 85 L CA -1.270 53.647 54.840 0.128 0.000 0.805 85 L CB 2.596 44.746 42.059 0.152 0.000 1.193 85 L HN 0.662 8.956 8.230 0.107 0.000 0.426 86 I N 5.753 126.390 120.570 0.111 0.000 2.465 86 I HA 0.359 nan 4.170 nan 0.000 0.291 86 I C -2.460 173.713 176.117 0.093 0.000 1.014 86 I CA -1.153 60.201 61.300 0.091 0.000 1.093 86 I CB 2.725 40.770 38.000 0.075 0.000 1.267 86 I HN 0.741 9.024 8.210 0.123 0.000 0.431 87 N N 7.729 126.486 118.700 0.096 0.000 2.626 87 N HA 0.523 nan 4.740 nan 0.000 0.242 87 N C -2.845 172.716 175.510 0.086 0.000 1.005 87 N CA -3.330 49.786 53.050 0.110 0.000 0.905 87 N CB 2.123 40.704 38.487 0.157 0.000 1.128 87 N HN 0.613 9.047 8.380 0.090 0.000 0.512 88 P HA 0.032 nan 4.420 nan 0.000 0.267 88 P C 0.540 177.874 177.300 0.056 0.000 1.200 88 P CA -0.065 63.069 63.100 0.056 0.000 0.772 88 P CB 0.549 32.277 31.700 0.048 0.000 0.855 89 E N 0.791 121.018 120.200 0.045 0.000 2.333 89 E HA -0.227 nan 4.350 nan 0.000 0.198 89 E C -0.164 176.459 176.600 0.039 0.000 1.007 89 E CA 2.555 58.979 56.400 0.040 0.000 0.845 89 E CB -1.094 28.625 29.700 0.032 0.000 0.766 89 E HN 0.398 8.783 8.360 0.041 0.000 0.507 90 T N -7.081 107.497 114.554 0.041 0.000 3.085 90 T HA -0.072 nan 4.350 nan 0.000 0.263 90 T C 0.484 175.212 174.700 0.047 0.000 1.127 90 T CA 0.086 62.209 62.100 0.039 0.000 1.103 90 T CB -0.326 68.564 68.868 0.036 0.000 0.921 90 T HN -0.136 8.079 8.240 0.041 0.050 0.510 91 N N 2.637 121.372 118.700 0.059 0.000 2.445 91 N HA 0.097 nan 4.740 nan 0.000 0.264 91 N C -0.139 175.408 175.510 0.061 0.000 1.227 91 N CA -0.033 53.063 53.050 0.077 0.000 0.963 91 N CB 1.119 39.679 38.487 0.122 0.000 1.188 91 N HN -0.355 7.891 8.380 0.060 0.171 0.491 92 T N -3.928 110.660 114.554 0.058 0.000 3.044 92 T HA 0.185 nan 4.350 nan 0.000 0.260 92 T C -0.235 174.474 174.700 0.014 0.000 1.019 92 T CA -0.238 61.883 62.100 0.035 0.000 0.921 92 T CB 0.904 69.793 68.868 0.034 0.000 1.053 92 T HN 0.140 8.850 8.240 0.073 -0.427 0.533 93 L N 0.110 121.324 121.223 -0.016 0.000 2.354 93 L HA 0.306 nan 4.340 nan 0.000 0.264 93 L C -1.224 175.453 176.870 -0.321 0.000 1.008 93 L CA -1.581 53.180 54.840 -0.132 0.000 0.819 93 L CB 2.999 44.968 42.059 -0.151 0.000 1.339 93 L HN -0.593 7.830 8.230 0.030 -0.175 0.420 94 M N 0.735 120.181 119.600 -0.257 0.000 2.235 94 M HA 0.031 nan 4.480 nan 0.000 0.351 94 M C -1.459 174.608 176.300 -0.388 0.000 1.178 94 M CA -0.020 55.155 55.300 -0.210 0.000 1.143 94 M CB 0.458 33.005 32.600 -0.089 0.000 1.530 94 M HN -0.122 8.082 8.290 -0.144 0.000 0.461 95 H N 3.510 122.606 119.070 0.044 0.000 2.949 95 H HA 0.649 nan 4.556 nan 0.000 0.356 95 H C -1.937 173.411 175.328 0.033 0.000 1.212 95 H CA -0.973 55.089 56.048 0.023 0.000 1.136 95 H CB 4.559 34.339 29.762 0.030 0.000 1.869 95 H HN 0.498 8.817 8.280 0.064 0.000 0.556 96 N N -1.140 117.678 118.700 0.197 0.000 3.364 96 N HA 0.629 nan 4.740 nan 0.000 0.294 96 N C -1.958 173.663 175.510 0.186 0.000 1.562 96 N CA -0.895 52.243 53.050 0.146 0.000 0.862 96 N CB 2.861 41.389 38.487 0.069 0.000 1.691 96 N HN -0.115 8.397 8.380 0.219 0.000 0.572 97 I N -0.828 119.788 120.570 0.077 0.000 2.644 97 I HA 0.070 nan 4.170 nan 0.000 0.291 97 I C -2.225 173.777 176.117 -0.192 0.000 1.180 97 I CA -0.982 60.282 61.300 -0.060 0.000 1.040 97 I CB 3.474 41.313 38.000 -0.269 0.000 1.255 97 I HN 0.301 8.541 8.210 0.050 0.000 0.422 98 D N 7.862 128.067 120.400 -0.325 0.000 2.414 98 D HA 0.284 nan 4.640 nan 0.000 0.232 98 D C -1.677 174.423 176.300 -0.332 0.000 1.070 98 D CA -2.118 51.699 54.000 -0.305 0.000 0.839 98 D CB 1.262 41.798 40.800 -0.440 0.000 1.079 98 D HN 0.707 8.757 8.370 -0.351 0.110 0.521 99 F N 5.037 124.861 119.950 -0.209 0.000 2.391 99 F HA 0.293 nan 4.527 nan 0.000 0.359 99 F C 1.128 176.848 175.800 -0.134 0.000 1.122 99 F CA -0.570 57.288 58.000 -0.237 0.000 1.120 99 F CB 1.095 39.734 39.000 -0.601 0.000 1.142 99 F HN 0.469 8.651 8.300 -0.012 0.111 0.483 100 H N 7.699 126.804 119.070 0.058 0.000 2.521 100 H HA -0.274 nan 4.556 nan 0.000 0.286 100 H C 0.455 175.718 175.328 -0.109 0.000 1.034 100 H CA 2.270 58.363 56.048 0.074 0.000 1.278 100 H CB -0.014 29.900 29.762 0.254 0.000 1.386 100 H HN 0.818 9.247 8.280 0.247 0.000 0.567 101 A N -2.075 120.594 122.820 -0.252 0.000 2.119 101 A HA -0.065 nan 4.320 nan 0.000 0.216 101 A C -0.851 176.362 177.584 -0.618 0.000 1.152 101 A CA 0.675 52.159 52.037 -0.923 0.000 0.708 101 A CB 0.078 18.641 19.000 -0.727 0.000 0.805 101 A HN 0.297 8.396 8.150 -0.008 0.046 0.460 102 A N -1.773 120.632 122.820 -0.692 0.000 2.271 102 A HA 0.223 nan 4.320 nan 0.000 0.288 102 A C -0.772 176.633 177.584 -0.299 0.000 1.094 102 A CA -0.550 51.053 52.037 -0.724 0.000 0.828 102 A CB 1.047 19.358 19.000 -1.148 0.000 1.091 102 A HN -0.652 6.996 8.150 -0.542 0.177 0.493 103 T N 2.506 116.955 114.554 -0.175 0.000 2.809 103 T HA 0.234 nan 4.350 nan 0.000 0.284 103 T C -0.163 174.506 174.700 -0.052 0.000 0.992 103 T CA 0.076 62.124 62.100 -0.086 0.000 0.957 103 T CB 0.451 69.292 68.868 -0.046 0.000 0.942 103 T HN 0.346 8.500 8.240 -0.145 0.000 0.439 104 G N 3.923 112.697 108.800 -0.042 0.000 2.515 104 G HA2 -0.175 nan 3.960 nan 0.000 0.686 104 G HA3 -0.175 nan 3.960 nan 0.000 0.686 104 G C -1.393 173.496 174.900 -0.018 0.000 1.274 104 G CA -0.773 44.315 45.100 -0.019 0.000 0.874 104 G HN -0.217 8.044 8.290 -0.048 0.000 0.631 105 A N -0.680 122.138 122.820 -0.003 0.000 2.550 105 A HA -0.300 nan 4.320 nan 0.000 0.298 105 A C 0.204 177.786 177.584 -0.003 0.000 1.485 105 A CA 1.026 53.065 52.037 0.003 0.000 0.780 105 A CB -1.655 17.353 19.000 0.014 0.000 1.045 105 A HN 0.328 8.479 8.150 0.001 0.000 0.423 106 L N -7.846 113.373 121.223 -0.008 0.000 3.634 106 L HA -0.558 nan 4.340 nan 0.000 0.423 106 L C 0.424 177.280 176.870 -0.022 0.000 1.253 106 L CA 0.522 55.357 54.840 -0.008 0.000 0.885 106 L CB -2.775 39.287 42.059 0.005 0.000 1.789 106 L HN 0.214 8.431 8.230 -0.008 0.009 0.904 107 G N -4.248 104.527 108.800 -0.041 0.000 2.162 107 G HA2 -0.415 nan 3.960 nan 0.000 0.260 107 G HA3 -0.415 nan 3.960 nan 0.000 0.260 107 G C 0.188 175.057 174.900 -0.051 0.000 0.976 107 G CA 0.433 45.493 45.100 -0.068 0.000 0.655 107 G HN 0.458 8.636 8.290 -0.044 0.086 0.533 108 G N -2.522 106.267 108.800 -0.018 0.000 2.218 108 G HA2 -0.330 nan 3.960 nan 0.000 0.216 108 G HA3 -0.330 nan 3.960 nan 0.000 0.216 108 G C 1.129 176.047 174.900 0.030 0.000 0.994 108 G CA -0.019 45.100 45.100 0.031 0.000 0.637 108 G HN -0.023 8.046 8.290 -0.018 0.209 0.505 109 G N 3.046 111.845 108.800 -0.001 0.000 2.442 109 G HA2 -0.325 nan 3.960 nan 0.000 0.219 109 G HA3 -0.325 nan 3.960 nan 0.000 0.219 109 G C 0.833 175.743 174.900 0.018 0.000 1.141 109 G CA 1.564 46.665 45.100 0.001 0.000 0.763 109 G HN -0.384 7.725 8.290 -0.019 0.169 0.554 110 G N -0.936 107.875 108.800 0.017 0.000 2.650 110 G HA2 -0.046 nan 3.960 nan 0.000 0.214 110 G HA3 -0.046 nan 3.960 nan 0.000 0.214 110 G C 0.436 175.352 174.900 0.027 0.000 1.136 110 G CA 0.278 45.390 45.100 0.020 0.000 0.789 110 G HN -0.433 7.849 8.290 0.012 0.016 0.536 111 L N -2.045 119.200 121.223 0.036 0.000 2.766 111 L HA 0.228 nan 4.340 nan 0.000 0.242 111 L C -0.157 176.746 176.870 0.056 0.000 1.136 111 L CA -0.253 54.614 54.840 0.045 0.000 0.933 111 L CB 1.395 43.485 42.059 0.051 0.000 1.241 111 L HN -0.614 7.458 8.230 0.038 0.180 0.522 112 T N -5.966 108.624 114.554 0.060 0.000 3.252 112 T HA 0.164 nan 4.350 nan 0.000 0.286 112 T C -0.236 174.508 174.700 0.074 0.000 1.013 112 T CA -1.581 60.564 62.100 0.076 0.000 0.914 112 T CB 0.433 69.359 68.868 0.096 0.000 1.131 112 T HN -0.805 7.466 8.240 0.052 0.000 0.529 113 E N 1.986 122.218 120.200 0.054 0.000 2.081 113 E HA 0.107 nan 4.350 nan 0.000 0.270 113 E C -0.425 176.205 176.600 0.049 0.000 1.180 113 E CA 0.211 56.638 56.400 0.045 0.000 0.926 113 E CB -0.646 29.068 29.700 0.023 0.000 1.035 113 E HN -0.196 8.191 8.360 0.045 0.000 0.418 114 I N 1.352 121.963 120.570 0.068 0.000 2.433 114 I HA 0.364 nan 4.170 nan 0.000 0.292 114 I C -1.411 174.742 176.117 0.059 0.000 1.001 114 I CA -2.131 59.209 61.300 0.068 0.000 1.119 114 I CB 1.708 39.761 38.000 0.089 0.000 1.289 114 I HN 0.586 8.850 8.210 0.089 0.000 0.438 115 N N 7.273 125.997 118.700 0.039 0.000 2.408 115 N HA 0.337 nan 4.740 nan 0.000 0.260 115 N C -2.602 172.936 175.510 0.046 0.000 1.242 115 N CA -1.296 51.770 53.050 0.026 0.000 0.959 115 N CB -0.090 38.407 38.487 0.016 0.000 1.201 115 N HN -0.030 8.678 8.380 0.037 -0.306 0.511 116 P HA -0.366 nan 4.420 nan 0.000 0.263 116 P C -0.315 177.012 177.300 0.045 0.000 1.195 116 P CA 1.556 64.689 63.100 0.055 0.000 0.762 116 P CB -0.202 31.524 31.700 0.044 0.000 0.799 117 G N 4.701 113.531 108.800 0.050 0.000 2.159 117 G HA2 -0.405 nan 3.960 nan 0.000 0.227 117 G HA3 -0.405 nan 3.960 nan 0.000 0.227 117 G C -1.127 173.798 174.900 0.042 0.000 0.986 117 G CA -0.240 44.885 45.100 0.041 0.000 0.651 117 G HN 0.789 8.926 8.290 0.060 0.189 0.523 118 E N 0.231 120.462 120.200 0.051 0.000 2.299 118 E HA 0.356 nan 4.350 nan 0.000 0.265 118 E C -1.875 174.763 176.600 0.062 0.000 0.911 118 E CA -1.346 55.084 56.400 0.051 0.000 0.789 118 E CB 3.902 33.632 29.700 0.049 0.000 1.246 118 E HN -0.323 8.029 8.360 0.060 0.044 0.427 119 K N -2.053 118.382 120.400 0.058 0.000 2.466 119 K HA 0.756 nan 4.320 nan 0.000 0.260 119 K C -1.568 175.070 176.600 0.063 0.000 1.011 119 K CA -1.342 54.985 56.287 0.065 0.000 0.871 119 K CB 3.133 35.668 32.500 0.057 0.000 1.404 119 K HN 0.018 8.298 8.250 0.050 0.000 0.450 120 T N -0.125 114.472 114.554 0.071 0.000 2.885 120 T HA 0.305 nan 4.350 nan 0.000 0.322 120 T C -2.379 172.365 174.700 0.073 0.000 1.387 120 T CA -0.437 61.704 62.100 0.068 0.000 1.041 120 T CB 2.622 71.535 68.868 0.076 0.000 1.287 120 T HN 0.514 8.801 8.240 0.079 0.000 0.491 121 I N 4.029 124.638 120.570 0.065 0.000 2.410 121 I HA 0.700 nan 4.170 nan 0.000 0.286 121 I C -1.300 174.861 176.117 0.074 0.000 1.009 121 I CA -0.767 60.572 61.300 0.065 0.000 1.111 121 I CB 1.996 40.020 38.000 0.040 0.000 1.262 121 I HN 0.244 8.488 8.210 0.057 0.000 0.443 122 L N 8.278 129.563 121.223 0.103 0.000 2.334 122 L HA 0.484 nan 4.340 nan 0.000 0.276 122 L C -2.545 174.394 176.870 0.114 0.000 1.014 122 L CA -1.707 53.209 54.840 0.126 0.000 0.815 122 L CB 4.092 46.264 42.059 0.188 0.000 1.268 122 L HN 0.754 9.054 8.230 0.116 0.000 0.428 123 R N 4.519 125.087 120.500 0.112 0.000 2.628 123 R HA 0.682 nan 4.340 nan 0.000 0.288 123 R C -1.620 174.786 176.300 0.177 0.000 0.980 123 R CA -1.051 55.093 56.100 0.073 0.000 0.891 123 R CB 3.088 33.410 30.300 0.035 0.000 1.188 123 R HN 0.171 8.511 8.270 0.117 0.000 0.450 124 F N 0.881 120.815 119.950 -0.026 0.000 2.641 124 F HA 0.294 nan 4.527 nan 0.000 0.308 124 F C -2.609 173.120 175.800 -0.119 0.000 1.105 124 F CA -1.883 56.079 58.000 -0.064 0.000 0.964 124 F CB 3.430 42.336 39.000 -0.157 0.000 1.294 124 F HN 0.250 8.376 8.300 -0.289 0.000 0.442 125 K N 2.321 122.693 120.400 -0.047 0.000 2.276 125 K HA 0.177 nan 4.320 nan 0.000 0.285 125 K C -0.037 176.450 176.600 -0.188 0.000 1.062 125 K CA -0.697 55.331 56.287 -0.432 0.000 0.918 125 K CB 0.740 32.960 32.500 -0.467 0.000 1.055 125 K HN 0.328 8.651 8.250 0.120 0.000 0.477 126 A N 8.490 131.120 122.820 -0.316 0.000 2.981 126 A HA 0.250 nan 4.320 nan 0.000 0.280 126 A C 0.257 177.774 177.584 -0.112 0.000 1.743 126 A CA -0.293 51.663 52.037 -0.135 0.000 1.430 126 A CB -1.152 17.743 19.000 -0.176 0.000 1.085 126 A HN 0.688 8.540 8.150 -0.496 0.000 0.597 127 T N -2.313 112.191 114.554 -0.084 0.000 3.035 127 T HA -0.178 nan 4.350 nan 0.000 0.268 127 T C 0.226 174.927 174.700 0.001 0.000 1.109 127 T CA 1.461 63.528 62.100 -0.054 0.000 1.119 127 T CB 0.004 68.847 68.868 -0.042 0.000 0.900 127 T HN 0.136 8.303 8.240 -0.062 0.036 0.503 128 K N 0.375 120.783 120.400 0.013 0.000 2.324 128 K HA 0.512 nan 4.320 nan 0.000 0.253 128 K C -2.794 173.949 176.600 0.238 0.000 0.932 128 K CA -3.336 53.028 56.287 0.128 0.000 0.799 128 K CB 2.055 34.671 32.500 0.194 0.000 1.154 128 K HN -0.377 7.800 8.250 -0.055 0.040 0.425 129 P HA 0.106 nan 4.420 nan 0.000 0.290 129 P C -1.392 175.903 177.300 -0.007 0.000 1.276 129 P CA -1.097 62.154 63.100 0.252 0.000 0.808 129 P CB 0.946 32.821 31.700 0.291 0.000 0.966 130 G N 0.157 108.763 108.800 -0.322 0.000 2.356 130 G HA2 -0.077 nan 3.960 nan 0.000 0.300 130 G HA3 -0.077 nan 3.960 nan 0.000 0.300 130 G C -2.517 171.902 174.900 -0.801 0.000 1.331 130 G CA 0.263 44.552 45.100 -1.351 0.000 0.905 130 G HN 0.038 8.252 8.290 0.051 0.107 0.587 131 V N -3.943 115.459 119.914 -0.853 0.000 2.407 131 V HA 0.942 nan 4.120 nan 0.000 0.278 131 V C -1.321 174.513 176.094 -0.433 0.000 1.037 131 V CA -2.587 59.497 62.300 -0.360 0.000 0.900 131 V CB -0.433 31.270 31.823 -0.199 0.000 0.983 131 V HN 0.278 7.744 8.190 -1.031 0.105 0.459 132 F N 5.694 125.614 119.950 -0.050 0.000 2.546 132 F HA 0.531 nan 4.527 nan 0.000 0.320 132 F C -0.837 174.970 175.800 0.012 0.000 1.076 132 F CA -1.578 56.437 58.000 0.026 0.000 0.928 132 F CB 3.898 42.952 39.000 0.089 0.000 1.189 132 F HN 0.805 9.256 8.300 0.251 0.000 0.465 133 V N 1.067 121.070 119.914 0.149 0.000 2.686 133 V HA 0.402 nan 4.120 nan 0.000 0.295 133 V C -1.366 174.638 176.094 -0.151 0.000 1.057 133 V CA -0.100 62.141 62.300 -0.098 0.000 1.012 133 V CB 0.429 32.121 31.823 -0.219 0.000 1.006 133 V HN 0.892 9.219 8.190 0.229 0.000 0.477 134 Y N 1.804 121.977 120.300 -0.212 0.000 2.492 134 Y HA 0.991 nan 4.550 nan 0.000 0.346 134 Y C -2.866 172.909 175.900 -0.209 0.000 0.997 134 Y CA -2.771 55.103 58.100 -0.377 0.000 1.025 134 Y CB 2.386 40.459 38.460 -0.645 0.000 1.263 134 Y HN 0.374 8.301 8.280 -0.425 0.098 0.454 135 H N -3.138 115.913 119.070 -0.032 0.000 3.014 135 H HA 0.507 nan 4.556 nan 0.000 0.337 135 H C -2.170 173.316 175.328 0.264 0.000 1.320 135 H CA -1.685 54.453 56.048 0.150 0.000 1.128 135 H CB 2.541 32.324 29.762 0.035 0.000 1.862 135 H HN 0.655 8.701 8.280 -0.389 0.000 0.536 136 C N 1.137 120.730 119.300 0.489 0.000 2.601 136 C HA 0.194 nan 4.460 nan 0.000 0.409 136 C C -1.246 173.905 174.990 0.268 0.000 1.293 136 C CA -0.617 58.597 59.018 0.326 0.000 2.101 136 C CB -0.041 27.837 27.740 0.229 0.000 2.639 136 C HN 0.006 8.564 8.230 0.547 0.000 0.592 137 A N 7.305 130.195 122.820 0.117 0.000 3.409 137 A HA 0.479 nan 4.320 nan 0.000 0.282 137 A C -3.036 174.551 177.584 0.006 0.000 1.064 137 A CA -1.744 50.358 52.037 0.108 0.000 0.889 137 A CB 0.455 19.526 19.000 0.120 0.000 1.251 137 A HN 0.665 9.229 8.150 0.076 -0.369 0.538 138 P HA 0.313 nan 4.420 nan 0.000 0.276 138 P C -2.459 174.815 177.300 -0.044 0.000 1.253 138 P CA -1.446 61.575 63.100 -0.132 0.000 0.766 138 P CB -0.322 31.177 31.700 -0.336 0.000 0.845 139 P HA -0.275 nan 4.420 nan 0.000 0.258 139 P C 0.180 177.492 177.300 0.020 0.000 1.172 139 P CA 1.388 64.497 63.100 0.015 0.000 0.762 139 P CB -0.254 31.452 31.700 0.009 0.000 0.764 140 G N 3.044 111.871 108.800 0.045 0.000 2.284 140 G HA2 -0.245 nan 3.960 nan 0.000 0.216 140 G HA3 -0.245 nan 3.960 nan 0.000 0.216 140 G C -1.005 173.963 174.900 0.113 0.000 1.009 140 G CA 0.012 45.144 45.100 0.054 0.000 0.625 140 G HN 0.227 8.549 8.290 0.054 0.000 0.501 141 M N -3.105 116.589 119.600 0.158 0.000 3.320 141 M HA 0.348 nan 4.480 nan 0.000 0.414 141 M C -0.439 176.064 176.300 0.338 0.000 1.553 141 M CA -0.239 55.257 55.300 0.326 0.000 0.742 141 M CB 0.506 33.394 32.600 0.479 0.000 1.434 141 M HN -0.464 7.821 8.290 0.110 0.071 0.505 142 V N 3.820 123.861 119.914 0.212 0.000 2.237 142 V HA -0.270 nan 4.120 nan 0.000 0.245 142 V C 0.258 176.489 176.094 0.229 0.000 1.046 142 V CA 5.232 67.651 62.300 0.197 0.000 1.007 142 V CB -2.563 29.358 31.823 0.164 0.000 0.638 142 V HN 0.226 8.518 8.190 0.170 0.000 0.445 143 P HA -0.247 nan 4.420 nan 0.000 0.215 143 P C 0.904 178.334 177.300 0.216 0.000 1.157 143 P CA 3.138 66.317 63.100 0.132 0.000 0.874 143 P CB -0.292 31.451 31.700 0.070 0.000 0.790 144 W N -2.507 118.849 121.300 0.093 0.000 2.317 144 W HA -0.389 nan 4.660 nan 0.000 0.318 144 W C 1.607 178.208 176.519 0.137 0.000 1.227 144 W CA 3.657 61.056 57.345 0.090 0.000 1.269 144 W CB -0.506 29.048 29.460 0.158 0.000 1.155 144 W HN -0.240 8.208 8.180 0.447 0.000 0.484 145 H N -3.071 116.036 119.070 0.061 0.000 2.353 145 H HA -0.429 nan 4.556 nan 0.000 0.300 145 H C 2.568 177.859 175.328 -0.062 0.000 1.090 145 H CA 4.241 60.230 56.048 -0.099 0.000 1.327 145 H CB 0.362 30.160 29.762 0.059 0.000 1.383 145 H HN -0.727 7.943 8.280 0.650 0.000 0.508 146 V N -0.728 119.277 119.914 0.151 0.000 2.261 146 V HA -0.315 nan 4.120 nan 0.000 0.246 146 V C 2.537 178.638 176.094 0.012 0.000 1.047 146 V CA 4.533 66.874 62.300 0.068 0.000 1.015 146 V CB -0.398 31.427 31.823 0.002 0.000 0.642 146 V HN -0.355 7.969 8.190 0.223 0.000 0.446 147 V N -7.365 112.575 119.914 0.044 0.000 3.444 147 V HA -0.071 nan 4.120 nan 0.000 0.271 147 V C 0.484 176.651 176.094 0.121 0.000 1.188 147 V CA 2.315 64.668 62.300 0.089 0.000 1.168 147 V CB -1.687 30.277 31.823 0.235 0.000 0.810 147 V HN 0.128 8.361 8.190 0.072 0.000 0.500 148 S N -0.175 115.527 115.700 0.003 0.000 2.597 148 S HA 0.153 nan 4.470 nan 0.000 0.224 148 S C 0.389 175.028 174.600 0.065 0.000 0.955 148 S CA 0.738 58.930 58.200 -0.015 0.000 0.933 148 S CB 0.446 63.412 63.200 -0.391 0.000 0.788 148 S HN -0.633 7.446 8.310 -0.064 0.193 0.488 149 G N -0.302 108.529 108.800 0.053 0.000 2.176 149 G HA2 -0.422 nan 3.960 nan 0.000 0.253 149 G HA3 -0.422 nan 3.960 nan 0.000 0.253 149 G C -0.668 174.224 174.900 -0.014 0.000 0.979 149 G CA 0.541 45.655 45.100 0.024 0.000 0.641 149 G HN -0.173 8.021 8.290 0.003 0.098 0.530 150 M N 3.655 123.227 119.600 -0.047 0.000 3.596 150 M HA -0.072 nan 4.480 nan 0.000 0.219 150 M C -2.579 173.837 176.300 0.193 0.000 1.471 150 M CA -0.315 54.942 55.300 -0.072 0.000 1.644 150 M CB -1.508 30.957 32.600 -0.225 0.000 1.083 150 M HN -0.551 7.655 8.290 -0.057 0.050 0.579 151 N N -1.985 116.836 118.700 0.203 0.000 2.961 151 N HA 0.725 nan 4.740 nan 0.000 0.245 151 N C -1.809 173.579 175.510 -0.203 0.000 1.404 151 N CA -0.619 52.470 53.050 0.065 0.000 0.880 151 N CB 3.203 41.684 38.487 -0.009 0.000 1.461 151 N HN -0.261 8.155 8.380 0.144 0.050 0.510 152 G N -3.030 105.337 108.800 -0.721 0.000 2.604 152 G HA2 0.408 nan 3.960 nan 0.000 0.242 152 G HA3 0.408 nan 3.960 nan 0.000 0.242 152 G C -3.248 171.186 174.900 -0.777 0.000 1.208 152 G CA -0.017 44.657 45.100 -0.709 0.000 0.912 152 G HN 0.617 8.416 8.290 -0.819 0.000 0.502 153 A N -2.163 120.276 122.820 -0.634 0.000 2.601 153 A HA 1.019 nan 4.320 nan 0.000 0.291 153 A C -2.482 175.074 177.584 -0.046 0.000 1.075 153 A CA -0.570 51.311 52.037 -0.260 0.000 0.671 153 A CB 3.258 22.093 19.000 -0.275 0.000 1.277 153 A HN -0.009 7.814 8.150 -0.544 0.000 0.417 154 I N -6.058 114.570 120.570 0.097 0.000 2.934 154 I HA 0.965 nan 4.170 nan 0.000 0.306 154 I C -2.499 173.649 176.117 0.051 0.000 1.110 154 I CA -2.280 59.061 61.300 0.069 0.000 1.019 154 I CB 4.448 42.554 38.000 0.178 0.000 1.227 154 I HN 0.800 8.998 8.210 0.154 0.105 0.434 155 M N 3.192 122.787 119.600 -0.009 0.000 2.134 155 M HA 0.552 nan 4.480 nan 0.000 0.310 155 M C -2.210 174.125 176.300 0.058 0.000 0.966 155 M CA -1.381 53.932 55.300 0.022 0.000 0.922 155 M CB 3.061 35.631 32.600 -0.051 0.000 1.537 155 M HN 0.664 8.812 8.290 -0.057 0.108 0.424 156 V N 7.587 127.598 119.914 0.162 0.000 2.270 156 V HA 0.435 nan 4.120 nan 0.000 0.263 156 V C -0.693 175.533 176.094 0.219 0.000 1.066 156 V CA -1.050 61.336 62.300 0.144 0.000 0.857 156 V CB -1.229 30.712 31.823 0.196 0.000 1.099 156 V HN 1.042 9.359 8.190 0.211 0.000 0.476 157 L N 8.226 129.482 121.223 0.055 0.000 2.426 157 L HA 0.203 nan 4.340 nan 0.000 0.271 157 L C -1.951 175.011 176.870 0.153 0.000 1.169 157 L CA -1.781 53.088 54.840 0.048 0.000 0.836 157 L CB 0.455 42.376 42.059 -0.230 0.000 1.112 157 L HN 0.750 8.908 8.230 -0.121 0.000 0.465 158 P HA 0.067 nan 4.420 nan 0.000 0.272 158 P C 0.324 177.762 177.300 0.231 0.000 1.223 158 P CA -0.171 63.032 63.100 0.172 0.000 0.784 158 P CB 0.378 32.143 31.700 0.108 0.000 0.923 159 R N 1.996 122.599 120.500 0.171 0.000 2.117 159 R HA -0.374 nan 4.340 nan 0.000 0.243 159 R C 1.202 177.526 176.300 0.039 0.000 1.143 159 R CA 3.323 59.472 56.100 0.083 0.000 0.968 159 R CB -0.855 29.459 30.300 0.025 0.000 0.863 159 R HN 0.666 9.017 8.270 0.136 0.000 0.444 160 E N -3.169 117.082 120.200 0.083 0.000 2.394 160 E HA 0.020 nan 4.350 nan 0.000 0.191 160 E C 0.289 176.953 176.600 0.105 0.000 1.044 160 E CA -1.107 55.355 56.400 0.103 0.000 0.939 160 E CB -1.267 28.521 29.700 0.147 0.000 1.089 160 E HN -0.134 8.259 8.360 0.102 0.029 0.456 161 G N -0.443 108.383 108.800 0.044 0.000 2.750 161 G HA2 -0.393 nan 3.960 nan 0.000 0.228 161 G HA3 -0.393 nan 3.960 nan 0.000 0.228 161 G C -1.262 173.498 174.900 -0.233 0.000 1.367 161 G CA -0.237 44.804 45.100 -0.098 0.000 0.871 161 G HN -0.177 8.001 8.290 0.107 0.176 0.560 162 L N -0.372 120.615 121.223 -0.394 0.000 2.436 162 L HA 0.124 nan 4.340 nan 0.000 0.265 162 L C -0.410 176.125 176.870 -0.559 0.000 1.168 162 L CA -0.027 54.544 54.840 -0.448 0.000 0.815 162 L CB 0.344 42.144 42.059 -0.432 0.000 1.109 162 L HN 0.307 8.330 8.230 -0.344 0.000 0.462 163 H N -0.593 118.429 119.070 -0.080 0.000 3.016 163 H HA 0.580 nan 4.556 nan 0.000 0.362 163 H C -1.705 173.591 175.328 -0.054 0.000 1.233 163 H CA -0.955 55.042 56.048 -0.085 0.000 1.124 163 H CB 4.442 34.172 29.762 -0.053 0.000 1.850 163 H HN -0.058 8.260 8.280 0.064 0.000 0.549 164 D N 0.391 120.734 120.400 -0.094 0.000 2.469 164 D HA 0.072 nan 4.640 nan 0.000 0.278 164 D C 1.839 178.117 176.300 -0.036 0.000 1.231 164 D CA -1.512 52.351 54.000 -0.229 0.000 1.075 164 D CB 1.199 41.722 40.800 -0.461 0.000 1.121 164 D HN 0.325 8.533 8.370 -0.094 0.105 0.571 165 G N -3.194 105.588 108.800 -0.029 0.000 2.450 165 G HA2 -0.339 nan 3.960 nan 0.000 0.220 165 G HA3 -0.339 nan 3.960 nan 0.000 0.220 165 G C 0.385 175.291 174.900 0.009 0.000 1.130 165 G CA 1.890 46.995 45.100 0.008 0.000 0.760 165 G HN 0.288 8.558 8.290 -0.034 0.000 0.557 166 K N 1.389 121.789 120.400 -0.001 0.000 3.147 166 K HA 0.158 nan 4.320 nan 0.000 0.214 166 K C 0.040 176.632 176.600 -0.013 0.000 1.221 166 K CA -1.466 54.818 56.287 -0.005 0.000 1.117 166 K CB -0.100 32.398 32.500 -0.003 0.000 1.278 166 K HN -0.824 7.558 8.250 -0.008 -0.137 0.479 167 G N 1.050 109.841 108.800 -0.015 0.000 2.205 167 G HA2 -0.375 nan 3.960 nan 0.000 0.269 167 G HA3 -0.375 nan 3.960 nan 0.000 0.269 167 G C 0.059 174.993 174.900 0.056 0.000 0.977 167 G CA 0.943 46.010 45.100 -0.055 0.000 0.652 167 G HN -0.405 7.822 8.290 -0.002 0.062 0.539 168 K N 1.129 121.559 120.400 0.050 0.000 2.412 168 K HA -0.053 nan 4.320 nan 0.000 0.281 168 K C -0.787 175.843 176.600 0.051 0.000 1.027 168 K CA -0.227 56.087 56.287 0.045 0.000 0.989 168 K CB 0.501 32.983 32.500 -0.030 0.000 0.935 168 K HN -0.441 7.862 8.250 0.007 -0.048 0.475 169 A N 3.900 126.739 122.820 0.032 0.000 2.477 169 A HA 0.114 nan 4.320 nan 0.000 0.246 169 A C -0.628 176.771 177.584 -0.308 0.000 1.078 169 A CA 0.213 52.095 52.037 -0.257 0.000 0.770 169 A CB 0.378 19.246 19.000 -0.220 0.000 1.011 169 A HN 0.285 8.471 8.150 0.060 0.000 0.494 170 L N 4.193 125.162 121.223 -0.423 0.000 2.316 170 L HA 0.152 nan 4.340 nan 0.000 0.280 170 L C -1.065 175.690 176.870 -0.193 0.000 1.006 170 L CA -0.673 53.892 54.840 -0.457 0.000 0.836 170 L CB 1.325 42.898 42.059 -0.809 0.000 1.221 170 L HN -0.171 7.628 8.230 -0.531 0.112 0.418 171 T N 5.502 120.068 114.554 0.020 0.000 2.786 171 T HA 0.395 nan 4.350 nan 0.000 0.283 171 T C -0.917 173.930 174.700 0.245 0.000 0.992 171 T CA -0.939 61.168 62.100 0.012 0.000 0.954 171 T CB 0.989 69.803 68.868 -0.090 0.000 0.934 171 T HN 0.216 8.491 8.240 0.057 0.000 0.440 172 Y N 3.312 123.761 120.300 0.248 0.000 2.320 172 Y HA 0.282 nan 4.550 nan 0.000 0.324 172 Y C -1.414 174.479 175.900 -0.010 0.000 1.190 172 Y CA -1.974 56.143 58.100 0.028 0.000 1.215 172 Y CB 0.808 39.225 38.460 -0.071 0.000 1.221 172 Y HN 0.084 8.387 8.280 -0.422 -0.276 0.486 173 D N 1.965 122.454 120.400 0.149 0.000 2.240 173 D HA 0.008 nan 4.640 nan 0.000 0.206 173 D C 0.465 176.847 176.300 0.138 0.000 0.963 173 D CA 1.966 56.020 54.000 0.091 0.000 0.863 173 D CB 1.448 42.281 40.800 0.055 0.000 0.973 173 D HN 0.609 8.921 8.370 0.097 0.116 0.501 174 K N -2.181 118.319 120.400 0.167 0.000 2.482 174 K HA 0.399 nan 4.320 nan 0.000 0.257 174 K C -2.176 174.374 176.600 -0.082 0.000 0.969 174 K CA -1.343 54.968 56.287 0.040 0.000 0.842 174 K CB 4.837 37.318 32.500 -0.032 0.000 1.359 174 K HN -0.451 7.896 8.250 0.162 0.000 0.441 175 I N -0.443 119.970 120.570 -0.261 0.000 2.607 175 I HA 0.565 nan 4.170 nan 0.000 0.290 175 I C -2.109 173.791 176.117 -0.361 0.000 1.129 175 I CA -1.399 59.691 61.300 -0.351 0.000 1.042 175 I CB 2.312 40.063 38.000 -0.414 0.000 1.242 175 I HN 0.025 8.062 8.210 -0.289 0.000 0.421 176 Y N 5.939 126.189 120.300 -0.082 0.000 2.446 176 Y HA 0.324 nan 4.550 nan 0.000 0.345 176 Y C -2.350 173.517 175.900 -0.055 0.000 0.984 176 Y CA -1.971 56.063 58.100 -0.110 0.000 1.058 176 Y CB 3.928 42.290 38.460 -0.163 0.000 1.220 176 Y HN 0.661 8.958 8.280 0.029 0.000 0.455 177 Y N 3.836 124.115 120.300 -0.035 0.000 2.356 177 Y HA 0.458 nan 4.550 nan 0.000 0.334 177 Y C -1.666 174.130 175.900 -0.174 0.000 0.958 177 Y CA -2.192 55.852 58.100 -0.092 0.000 1.196 177 Y CB 0.655 39.070 38.460 -0.075 0.000 1.137 177 Y HN 0.562 8.802 8.280 0.139 0.123 0.485 178 V N 10.187 129.776 119.914 -0.542 0.000 2.311 178 V HA 0.217 nan 4.120 nan 0.000 0.275 178 V C -1.350 174.141 176.094 -1.004 0.000 1.022 178 V CA -1.308 60.498 62.300 -0.822 0.000 0.830 178 V CB 0.403 31.708 31.823 -0.863 0.000 1.012 178 V HN 0.876 8.927 8.190 -0.232 0.000 0.452 179 G N 6.748 114.958 108.800 -0.982 0.000 2.319 179 G HA2 0.357 nan 3.960 nan 0.000 0.308 179 G HA3 0.357 nan 3.960 nan 0.000 0.308 179 G C -2.510 172.213 174.900 -0.295 0.000 1.117 179 G CA -1.331 43.392 45.100 -0.629 0.000 0.903 179 G HN 0.247 7.994 8.290 -0.904 0.000 0.436 180 E N 5.261 125.387 120.200 -0.124 0.000 2.197 180 E HA 0.390 nan 4.350 nan 0.000 0.281 180 E C -2.483 174.079 176.600 -0.064 0.000 0.995 180 E CA -1.283 55.175 56.400 0.096 0.000 0.808 180 E CB 2.458 32.371 29.700 0.356 0.000 1.093 180 E HN 0.322 8.621 8.360 -0.103 0.000 0.394 181 Q N 5.880 125.574 119.800 -0.178 0.000 2.340 181 Q HA 0.281 nan 4.340 nan 0.000 0.268 181 Q C -2.274 173.416 176.000 -0.516 0.000 1.031 181 Q CA -2.116 53.437 55.803 -0.416 0.000 0.804 181 Q CB 3.660 31.990 28.738 -0.680 0.000 1.286 181 Q HN 0.864 8.947 8.270 -0.134 0.107 0.448 182 D N 4.431 124.572 120.400 -0.432 0.000 2.329 182 D HA 0.311 nan 4.640 nan 0.000 0.232 182 D C -1.070 174.953 176.300 -0.462 0.000 1.088 182 D CA -1.170 52.602 54.000 -0.379 0.000 0.835 182 D CB 0.051 40.735 40.800 -0.193 0.000 1.078 182 D HN 0.092 8.258 8.370 -0.339 0.000 0.495 183 F N 2.589 122.370 119.950 -0.282 0.000 2.425 183 F HA 0.243 nan 4.527 nan 0.000 0.331 183 F C -1.161 174.404 175.800 -0.392 0.000 1.085 183 F CA -1.074 56.808 58.000 -0.197 0.000 1.028 183 F CB 3.746 42.655 39.000 -0.151 0.000 1.177 183 F HN 0.671 8.726 8.300 -0.224 0.110 0.487 184 Y N 0.322 120.801 120.300 0.298 0.000 2.787 184 Y HA 0.166 nan 4.550 nan 0.000 0.352 184 Y C -1.653 174.371 175.900 0.207 0.000 1.027 184 Y CA -1.598 56.631 58.100 0.215 0.000 1.219 184 Y CB -0.544 38.005 38.460 0.149 0.000 1.110 184 Y HN 0.104 8.704 8.280 0.533 0.000 0.614 185 V N 3.401 123.500 119.914 0.309 0.000 2.406 185 V HA 0.133 nan 4.120 nan 0.000 0.272 185 V C -1.240 175.100 176.094 0.409 0.000 1.043 185 V CA -3.147 59.324 62.300 0.286 0.000 0.915 185 V CB -0.458 31.413 31.823 0.079 0.000 0.988 185 V HN -0.042 8.335 8.190 0.313 0.000 0.466 186 P HA 0.111 nan 4.420 nan 0.000 0.272 186 P C -1.930 175.538 177.300 0.280 0.000 1.223 186 P CA -0.132 63.149 63.100 0.301 0.000 0.784 186 P CB 0.707 32.606 31.700 0.331 0.000 0.923 187 R N -0.664 119.915 120.500 0.132 0.000 2.744 187 R HA 0.732 nan 4.340 nan 0.000 0.279 187 R C -0.915 175.387 176.300 0.002 0.000 0.977 187 R CA -1.361 54.740 56.100 0.001 0.000 0.906 187 R CB 4.079 34.279 30.300 -0.166 0.000 1.197 187 R HN 0.049 8.389 8.270 0.117 0.000 0.463 188 D N 2.436 122.820 120.400 -0.027 0.000 2.433 188 D HA 0.079 nan 4.640 nan 0.000 0.255 188 D C 1.346 177.628 176.300 -0.030 0.000 1.226 188 D CA -1.329 52.659 54.000 -0.020 0.000 1.015 188 D CB 0.528 41.310 40.800 -0.029 0.000 1.091 188 D HN 0.487 8.830 8.370 -0.046 0.000 0.527 189 E N -2.709 117.478 120.200 -0.021 0.000 2.171 189 E HA -0.384 nan 4.350 nan 0.000 0.197 189 E C 0.532 177.111 176.600 -0.033 0.000 0.997 189 E CA 2.841 59.227 56.400 -0.022 0.000 0.810 189 E CB -0.529 29.162 29.700 -0.015 0.000 0.738 189 E HN 0.450 8.801 8.360 -0.015 0.000 0.467 190 N N -1.941 116.735 118.700 -0.040 0.000 2.461 190 N HA -0.017 nan 4.740 nan 0.000 0.188 190 N C 0.001 175.470 175.510 -0.068 0.000 1.134 190 N CA 0.283 53.305 53.050 -0.046 0.000 0.878 190 N CB 0.501 38.965 38.487 -0.039 0.000 0.972 190 N HN -0.573 7.890 8.380 -0.038 -0.105 0.456 191 G N -1.089 107.657 108.800 -0.090 0.000 2.159 191 G HA2 -0.476 nan 3.960 nan 0.000 0.256 191 G HA3 -0.476 nan 3.960 nan 0.000 0.256 191 G C -0.749 174.015 174.900 -0.225 0.000 0.977 191 G CA 0.497 45.509 45.100 -0.146 0.000 0.652 191 G HN 0.249 8.329 8.290 -0.076 0.164 0.531 192 K N 0.717 121.020 120.400 -0.161 0.000 2.172 192 K HA 0.270 nan 4.320 nan 0.000 0.276 192 K C -0.217 176.303 176.600 -0.134 0.000 1.013 192 K CA -1.648 54.550 56.287 -0.148 0.000 0.913 192 K CB 0.974 33.442 32.500 -0.054 0.000 1.055 192 K HN -0.496 7.904 8.250 -0.110 -0.215 0.461 193 Y N 1.836 122.149 120.300 0.020 0.000 2.610 193 Y HA -0.196 nan 4.550 nan 0.000 0.332 193 Y C 0.391 176.290 175.900 -0.002 0.000 1.201 193 Y CA 1.675 59.796 58.100 0.036 0.000 1.465 193 Y CB 0.261 38.754 38.460 0.055 0.000 1.283 193 Y HN 0.192 8.437 8.280 -0.058 0.000 0.563 194 K N 4.529 125.028 120.400 0.164 0.000 2.118 194 K HA 0.088 nan 4.320 nan 0.000 0.264 194 K C -0.873 175.665 176.600 -0.102 0.000 1.000 194 K CA -0.686 55.570 56.287 -0.052 0.000 0.929 194 K CB 1.117 33.514 32.500 -0.171 0.000 1.021 194 K HN 0.316 8.622 8.250 0.261 0.101 0.463 195 K N 0.822 121.052 120.400 -0.284 0.000 2.324 195 K HA 0.316 nan 4.320 nan 0.000 0.253 195 K C -0.923 175.489 176.600 -0.313 0.000 0.932 195 K CA -0.549 55.650 56.287 -0.148 0.000 0.799 195 K CB 2.011 34.475 32.500 -0.061 0.000 1.154 195 K HN 0.070 8.120 8.250 -0.332 0.000 0.425 196 Y N 1.039 121.450 120.300 0.184 0.000 2.562 196 Y HA 0.312 nan 4.550 nan 0.000 0.343 196 Y C 0.522 176.587 175.900 0.274 0.000 1.025 196 Y CA -1.815 56.404 58.100 0.198 0.000 1.082 196 Y CB 2.883 41.445 38.460 0.170 0.000 1.264 196 Y HN 0.340 8.910 8.280 0.485 0.000 0.478 197 E N 3.318 123.694 120.200 0.294 0.000 2.015 197 E HA -0.192 nan 4.350 nan 0.000 0.191 197 E C -0.624 176.076 176.600 0.166 0.000 0.991 197 E CA 1.714 58.233 56.400 0.199 0.000 0.802 197 E CB 0.837 30.607 29.700 0.116 0.000 0.759 197 E HN 0.673 9.183 8.360 0.250 0.000 0.447 198 A N -1.766 121.053 122.820 -0.003 0.000 2.350 198 A HA 0.423 nan 4.320 nan 0.000 0.318 198 A C -1.876 175.396 177.584 -0.520 0.000 1.132 198 A CA -2.607 49.322 52.037 -0.180 0.000 0.811 198 A CB 0.582 19.555 19.000 -0.045 0.000 1.313 198 A HN -0.617 7.823 8.150 0.045 -0.263 0.454 199 P HA -0.208 nan 4.420 nan 0.000 0.215 199 P C 1.387 178.765 177.300 0.130 0.000 1.157 199 P CA 2.629 65.566 63.100 -0.273 0.000 0.868 199 P CB 0.395 32.068 31.700 -0.046 0.000 0.788 200 G N -4.380 104.497 108.800 0.129 0.000 2.450 200 G HA2 -0.341 nan 3.960 nan 0.000 0.220 200 G HA3 -0.341 nan 3.960 nan 0.000 0.220 200 G C 1.407 176.279 174.900 -0.048 0.000 1.130 200 G CA 1.744 46.879 45.100 0.058 0.000 0.760 200 G HN 0.619 8.948 8.290 0.065 0.000 0.557 201 D N 2.143 122.512 120.400 -0.051 0.000 2.218 201 D HA -0.196 nan 4.640 nan 0.000 0.204 201 D C 0.754 176.931 176.300 -0.205 0.000 0.976 201 D CA 2.438 56.428 54.000 -0.017 0.000 0.853 201 D CB -0.543 40.341 40.800 0.140 0.000 0.939 201 D HN -0.587 7.623 8.370 -0.055 0.128 0.481 202 A N -2.821 119.696 122.820 -0.505 0.000 2.132 202 A HA 0.024 nan 4.320 nan 0.000 0.213 202 A C 0.808 178.147 177.584 -0.407 0.000 1.154 202 A CA 1.047 52.507 52.037 -0.962 0.000 0.753 202 A CB -0.001 18.409 19.000 -0.984 0.000 0.826 202 A HN -0.402 7.538 8.150 -0.297 0.032 0.469 203 Y N 0.581 120.610 120.300 -0.452 0.000 2.002 203 Y HA -0.659 nan 4.550 nan 0.000 0.268 203 Y C 0.936 176.571 175.900 -0.441 0.000 1.177 203 Y CA 4.692 62.360 58.100 -0.720 0.000 1.111 203 Y CB -0.077 37.828 38.460 -0.925 0.000 0.952 203 Y HN -0.552 7.458 8.280 -0.183 0.160 0.491 204 E N -2.269 117.856 120.200 -0.124 0.000 2.049 204 E HA -0.480 nan 4.350 nan 0.000 0.198 204 E C 2.070 178.596 176.600 -0.123 0.000 1.007 204 E CA 3.885 60.234 56.400 -0.086 0.000 0.809 204 E CB -0.596 29.104 29.700 -0.002 0.000 0.749 204 E HN 0.434 8.778 8.360 -0.027 0.000 0.450 205 D N -2.330 118.025 120.400 -0.074 0.000 2.144 205 D HA -0.219 nan 4.640 nan 0.000 0.199 205 D C 2.579 178.865 176.300 -0.023 0.000 0.984 205 D CA 2.853 56.854 54.000 0.003 0.000 0.834 205 D CB -0.611 40.268 40.800 0.131 0.000 0.955 205 D HN -0.284 8.036 8.370 -0.082 0.000 0.465 206 T N 3.458 117.947 114.554 -0.108 0.000 2.777 206 T HA -0.206 nan 4.350 nan 0.000 0.266 206 T C 2.167 176.788 174.700 -0.133 0.000 1.040 206 T CA 4.527 66.594 62.100 -0.056 0.000 1.141 206 T CB -0.196 68.662 68.868 -0.016 0.000 0.868 206 T HN 0.152 8.266 8.240 -0.192 0.011 0.444 207 V N 2.170 121.896 119.914 -0.313 0.000 2.407 207 V HA -0.488 nan 4.120 nan 0.000 0.248 207 V C 1.525 177.528 176.094 -0.152 0.000 1.055 207 V CA 4.739 66.860 62.300 -0.298 0.000 1.049 207 V CB -1.135 30.449 31.823 -0.398 0.000 0.662 207 V HN 0.227 8.153 8.190 -0.440 0.000 0.455 208 K N -1.141 119.202 120.400 -0.095 0.000 2.097 208 K HA -0.356 nan 4.320 nan 0.000 0.206 208 K C 2.329 178.927 176.600 -0.003 0.000 1.049 208 K CA 3.380 59.645 56.287 -0.036 0.000 0.933 208 K CB -0.374 32.121 32.500 -0.009 0.000 0.717 208 K HN -0.542 7.642 8.250 -0.109 0.000 0.442 209 V N -0.828 119.103 119.914 0.029 0.000 2.453 209 V HA -0.282 nan 4.120 nan 0.000 0.247 209 V C 2.639 178.788 176.094 0.091 0.000 1.048 209 V CA 3.528 65.896 62.300 0.115 0.000 1.049 209 V CB -0.541 31.409 31.823 0.212 0.000 0.672 209 V HN -0.625 7.477 8.190 0.016 0.097 0.457 210 M N -0.261 119.273 119.600 -0.110 0.000 2.117 210 M HA -0.430 nan 4.480 nan 0.000 0.262 210 M C 2.423 178.578 176.300 -0.240 0.000 1.065 210 M CA 4.279 59.302 55.300 -0.461 0.000 1.114 210 M CB -0.309 32.003 32.600 -0.481 0.000 1.361 210 M HN 0.124 8.274 8.290 -0.095 0.084 0.408 211 R N -2.540 117.889 120.500 -0.119 0.000 2.241 211 R HA -0.233 nan 4.340 nan 0.000 0.224 211 R C 1.423 177.717 176.300 -0.010 0.000 1.101 211 R CA 2.631 58.695 56.100 -0.060 0.000 0.995 211 R CB -0.415 29.859 30.300 -0.043 0.000 0.870 211 R HN 0.057 8.260 8.270 -0.111 0.000 0.463 212 T N -5.251 109.318 114.554 0.025 0.000 3.035 212 T HA -0.049 nan 4.350 nan 0.000 0.268 212 T C 0.897 175.647 174.700 0.083 0.000 1.109 212 T CA 0.630 62.766 62.100 0.059 0.000 1.119 212 T CB 0.153 69.073 68.868 0.087 0.000 0.900 212 T HN -0.532 7.576 8.240 0.029 0.150 0.503 213 L N -2.589 118.694 121.223 0.099 0.000 4.232 213 L HA -0.448 nan 4.340 nan 0.000 0.415 213 L C -1.525 175.478 176.870 0.222 0.000 1.168 213 L CA 0.597 55.523 54.840 0.143 0.000 0.966 213 L CB -2.148 39.958 42.059 0.078 0.000 2.052 213 L HN -0.022 8.064 8.230 0.055 0.177 0.887 214 T N 1.081 115.793 114.554 0.262 0.000 2.977 214 T HA 0.416 nan 4.350 nan 0.000 0.346 214 T C -2.075 172.702 174.700 0.129 0.000 1.140 214 T CA -1.973 60.225 62.100 0.163 0.000 1.040 214 T CB 0.707 69.633 68.868 0.096 0.000 1.046 214 T HN -0.639 7.722 8.240 0.279 0.046 0.494 215 P HA 0.113 nan 4.420 nan 0.000 0.269 215 P C -0.260 176.915 177.300 -0.208 0.000 1.209 215 P CA -0.267 62.494 63.100 -0.565 0.000 0.776 215 P CB 0.820 32.119 31.700 -0.667 0.000 0.876 216 T N -3.714 110.774 114.554 -0.111 0.000 3.043 216 T HA -0.033 nan 4.350 nan 0.000 0.263 216 T C 0.435 174.990 174.700 -0.241 0.000 1.094 216 T CA 0.758 62.851 62.100 -0.012 0.000 1.127 216 T CB 0.691 69.720 68.868 0.268 0.000 0.905 216 T HN 0.408 8.554 8.240 -0.157 0.000 0.490 217 H N -1.119 117.897 119.070 -0.091 0.000 2.894 217 H HA 0.355 nan 4.556 nan 0.000 0.367 217 H C -2.108 173.139 175.328 -0.135 0.000 1.144 217 H CA -0.656 55.350 56.048 -0.069 0.000 1.180 217 H CB 3.673 33.451 29.762 0.027 0.000 1.758 217 H HN -0.587 7.683 8.280 0.037 0.032 0.541 218 V N 3.648 123.520 119.914 -0.071 0.000 2.398 218 V HA 0.529 nan 4.120 nan 0.000 0.282 218 V C -1.405 174.541 176.094 -0.246 0.000 1.014 218 V CA -0.562 61.624 62.300 -0.189 0.000 0.838 218 V CB 0.368 32.060 31.823 -0.217 0.000 1.018 218 V HN -0.041 7.997 8.190 -0.081 0.104 0.432 219 V N 0.996 120.784 119.914 -0.210 0.000 3.046 219 V HA 0.760 nan 4.120 nan 0.000 0.316 219 V C -1.717 174.305 176.094 -0.121 0.000 1.104 219 V CA -3.359 58.813 62.300 -0.213 0.000 1.006 219 V CB 3.574 35.387 31.823 -0.016 0.000 1.058 219 V HN 0.695 8.755 8.190 -0.217 0.000 0.440 220 F N 0.528 120.405 119.950 -0.123 0.000 2.436 220 F HA 0.521 nan 4.527 nan 0.000 0.340 220 F C 0.511 176.215 175.800 -0.160 0.000 1.113 220 F CA -3.434 54.465 58.000 -0.168 0.000 1.022 220 F CB 1.409 40.316 39.000 -0.155 0.000 1.128 220 F HN 0.143 8.380 8.300 -0.105 0.000 0.466 221 N N 4.718 123.413 118.700 -0.008 0.000 2.735 221 N HA -0.434 nan 4.740 nan 0.000 0.248 221 N C 0.014 175.522 175.510 -0.004 0.000 1.083 221 N CA 0.977 53.989 53.050 -0.063 0.000 0.703 221 N CB -0.401 38.033 38.487 -0.088 0.000 1.005 221 N HN 0.632 8.973 8.380 -0.066 0.000 0.550 222 G N -6.171 102.648 108.800 0.032 0.000 2.234 222 G HA2 -0.358 nan 3.960 nan 0.000 0.260 222 G HA3 -0.358 nan 3.960 nan 0.000 0.260 222 G C -1.383 173.587 174.900 0.116 0.000 0.987 222 G CA 0.362 45.527 45.100 0.108 0.000 0.625 222 G HN 0.393 8.688 8.290 0.009 0.000 0.532 223 A N -2.186 120.668 122.820 0.057 0.000 2.608 223 A HA 0.247 nan 4.320 nan 0.000 0.292 223 A C -1.793 175.786 177.584 -0.009 0.000 1.066 223 A CA -0.688 51.358 52.037 0.015 0.000 0.676 223 A CB 2.117 21.102 19.000 -0.025 0.000 1.277 223 A HN -0.779 7.337 8.150 0.039 0.057 0.413 224 V N 1.051 120.954 119.914 -0.019 0.000 2.540 224 V HA -0.197 nan 4.120 nan 0.000 0.297 224 V C 0.630 176.694 176.094 -0.049 0.000 1.024 224 V CA 1.224 63.498 62.300 -0.042 0.000 1.105 224 V CB -1.025 30.790 31.823 -0.015 0.000 0.938 224 V HN 0.328 8.402 8.190 -0.016 0.107 0.482 225 G N 5.108 113.862 108.800 -0.076 0.000 2.155 225 G HA2 -0.353 nan 3.960 nan 0.000 0.257 225 G HA3 -0.353 nan 3.960 nan 0.000 0.257 225 G C 0.331 175.197 174.900 -0.057 0.000 0.983 225 G CA 0.441 45.495 45.100 -0.076 0.000 0.676 225 G HN 0.682 8.907 8.290 -0.108 0.000 0.528 226 A N 0.788 123.585 122.820 -0.039 0.000 2.019 226 A HA -0.174 nan 4.320 nan 0.000 0.219 226 A C -0.088 177.467 177.584 -0.050 0.000 1.164 226 A CA 2.637 54.656 52.037 -0.029 0.000 0.644 226 A CB -0.109 18.883 19.000 -0.014 0.000 0.805 226 A HN -0.195 7.884 8.150 -0.035 0.049 0.449 227 L N -4.152 117.032 121.223 -0.064 0.000 3.154 227 L HA 0.334 nan 4.340 nan 0.000 0.266 227 L C -1.176 175.609 176.870 -0.142 0.000 1.300 227 L CA -1.605 53.162 54.840 -0.122 0.000 1.028 227 L CB -0.634 41.333 42.059 -0.152 0.000 1.412 227 L HN -0.071 8.096 8.230 -0.043 0.037 0.564 228 T N -6.249 108.233 114.554 -0.121 0.000 2.858 228 T HA 0.617 nan 4.350 nan 0.000 0.285 228 T C 0.916 175.629 174.700 0.022 0.000 1.052 228 T CA -2.453 59.570 62.100 -0.128 0.000 1.009 228 T CB 3.331 72.019 68.868 -0.301 0.000 1.241 228 T HN -0.326 7.800 8.240 -0.086 0.062 0.542 229 G N 1.148 110.036 108.800 0.146 0.000 2.622 229 G HA2 -0.499 nan 3.960 nan 0.000 0.307 229 G HA3 -0.499 nan 3.960 nan 0.000 0.307 229 G C 0.231 175.176 174.900 0.074 0.000 1.226 229 G CA 1.682 46.849 45.100 0.111 0.000 0.997 229 G HN -0.155 8.328 8.290 0.321 0.000 0.551 230 D N 4.781 125.211 120.400 0.049 0.000 2.348 230 D HA -0.025 nan 4.640 nan 0.000 0.216 230 D C 0.886 177.208 176.300 0.038 0.000 0.970 230 D CA 1.595 55.620 54.000 0.042 0.000 0.889 230 D CB -0.501 40.322 40.800 0.037 0.000 0.912 230 D HN 0.424 8.820 8.370 0.044 0.000 0.524 231 K N -1.644 118.769 120.400 0.021 0.000 2.576 231 K HA 0.100 nan 4.320 nan 0.000 0.209 231 K C -1.155 175.406 176.600 -0.065 0.000 1.049 231 K CA -0.924 55.365 56.287 0.003 0.000 1.140 231 K CB -0.023 32.476 32.500 -0.001 0.000 0.871 231 K HN -0.440 7.765 8.250 0.020 0.057 0.479 232 A N -0.448 122.340 122.820 -0.053 0.000 2.371 232 A HA 0.044 nan 4.320 nan 0.000 0.257 232 A C 0.074 177.495 177.584 -0.271 0.000 1.089 232 A CA -0.038 51.921 52.037 -0.130 0.000 0.794 232 A CB 0.983 19.988 19.000 0.007 0.000 1.029 232 A HN -0.668 7.395 8.150 -0.002 0.087 0.488 233 M N 2.020 121.242 119.600 -0.630 0.000 2.243 233 M HA 0.058 nan 4.480 nan 0.000 0.341 233 M C 0.132 176.132 176.300 -0.499 0.000 1.130 233 M CA 0.748 55.485 55.300 -0.938 0.000 1.162 233 M CB 1.093 32.441 32.600 -2.086 0.000 1.497 233 M HN -0.191 7.657 8.290 -0.736 0.000 0.456 234 T N -3.683 110.806 114.554 -0.108 0.000 2.950 234 T HA 0.960 nan 4.350 nan 0.000 0.288 234 T C -1.242 173.552 174.700 0.156 0.000 1.035 234 T CA -2.811 59.328 62.100 0.065 0.000 1.028 234 T CB 2.553 71.484 68.868 0.105 0.000 1.109 234 T HN 0.164 8.458 8.240 0.091 0.000 0.514 235 A N 0.390 123.207 122.820 -0.005 0.000 2.540 235 A HA 0.620 nan 4.320 nan 0.000 0.291 235 A C -3.068 174.436 177.584 -0.133 0.000 1.083 235 A CA 0.049 52.018 52.037 -0.113 0.000 0.650 235 A CB 2.869 21.560 19.000 -0.515 0.000 1.292 235 A HN 0.237 8.369 8.150 -0.030 0.000 0.435 236 A N -2.719 120.049 122.820 -0.086 0.000 2.515 236 A HA 0.813 nan 4.320 nan 0.000 0.296 236 A C -1.193 176.401 177.584 0.016 0.000 1.094 236 A CA -1.999 50.026 52.037 -0.021 0.000 0.718 236 A CB 2.653 21.665 19.000 0.019 0.000 1.307 236 A HN -0.171 8.048 8.150 -0.053 -0.101 0.408 237 V N 0.079 120.022 119.914 0.048 0.000 2.617 237 V HA -0.324 nan 4.120 nan 0.000 0.304 237 V C 1.075 177.198 176.094 0.049 0.000 1.040 237 V CA 2.518 64.861 62.300 0.072 0.000 1.149 237 V CB -1.225 30.637 31.823 0.066 0.000 0.914 237 V HN 0.377 8.596 8.190 0.049 0.000 0.487 238 G N 7.124 115.947 108.800 0.038 0.000 2.195 238 G HA2 -0.440 nan 3.960 nan 0.000 0.246 238 G HA3 -0.440 nan 3.960 nan 0.000 0.246 238 G C -0.939 173.975 174.900 0.024 0.000 0.984 238 G CA -0.260 44.850 45.100 0.017 0.000 0.633 238 G HN 0.892 9.093 8.290 0.039 0.112 0.525 239 E N 1.780 122.012 120.200 0.053 0.000 2.313 239 E HA 0.029 nan 4.350 nan 0.000 0.276 239 E C -1.203 175.422 176.600 0.042 0.000 1.031 239 E CA -0.337 56.101 56.400 0.063 0.000 0.857 239 E CB 1.229 30.979 29.700 0.083 0.000 1.040 239 E HN -0.284 8.038 8.360 0.075 0.082 0.408 240 K N 4.630 125.022 120.400 -0.013 0.000 2.234 240 K HA 0.495 nan 4.320 nan 0.000 0.277 240 K C -1.350 175.123 176.600 -0.211 0.000 1.038 240 K CA -0.479 55.698 56.287 -0.183 0.000 0.888 240 K CB 1.142 33.574 32.500 -0.114 0.000 1.091 240 K HN 0.162 8.763 8.250 0.016 -0.342 0.467 241 V N 5.048 124.788 119.914 -0.290 0.000 2.604 241 V HA 0.677 nan 4.120 nan 0.000 0.305 241 V C -1.798 174.128 176.094 -0.280 0.000 1.043 241 V CA -1.413 60.812 62.300 -0.125 0.000 0.888 241 V CB 2.905 34.859 31.823 0.218 0.000 0.995 241 V HN 0.976 8.829 8.190 -0.380 0.109 0.429 242 L N 6.770 127.838 121.223 -0.258 0.000 2.287 242 L HA 0.773 nan 4.340 nan 0.000 0.287 242 L C -2.041 174.786 176.870 -0.071 0.000 1.022 242 L CA -1.111 53.595 54.840 -0.223 0.000 0.814 242 L CB 2.935 44.643 42.059 -0.585 0.000 1.217 242 L HN 0.658 8.624 8.230 -0.261 0.107 0.420 243 I N 7.849 128.453 120.570 0.057 0.000 2.371 243 I HA 0.319 nan 4.170 nan 0.000 0.282 243 I C -1.057 175.167 176.117 0.178 0.000 1.031 243 I CA -1.090 60.276 61.300 0.109 0.000 1.180 243 I CB 0.425 38.464 38.000 0.065 0.000 1.336 243 I HN 0.933 9.088 8.210 0.088 0.107 0.467 244 V N 8.318 128.326 119.914 0.157 0.000 2.530 244 V HA 0.307 nan 4.120 nan 0.000 0.282 244 V C -1.826 174.449 176.094 0.301 0.000 1.048 244 V CA -0.537 61.897 62.300 0.223 0.000 0.997 244 V CB 0.001 31.921 31.823 0.162 0.000 0.987 244 V HN 0.916 9.175 8.190 0.115 0.000 0.477 245 H N 8.521 127.732 119.070 0.235 0.000 2.717 245 H HA 0.809 nan 4.556 nan 0.000 0.366 245 H C -2.119 173.310 175.328 0.168 0.000 1.132 245 H CA -1.892 54.267 56.048 0.185 0.000 1.180 245 H CB 3.584 33.495 29.762 0.248 0.000 1.678 245 H HN 1.061 9.568 8.280 0.379 0.000 0.537 246 S N 2.632 118.533 115.700 0.334 0.000 2.564 246 S HA 0.663 nan 4.470 nan 0.000 0.274 246 S C -2.176 172.534 174.600 0.182 0.000 1.124 246 S CA -0.873 57.475 58.200 0.248 0.000 0.869 246 S CB 3.401 66.734 63.200 0.221 0.000 1.105 246 S HN 0.371 8.713 8.310 0.054 0.000 0.472 247 Q N 1.479 121.333 119.800 0.090 0.000 2.406 247 Q HA 0.331 nan 4.340 nan 0.000 0.244 247 Q C -0.984 175.005 176.000 -0.019 0.000 0.884 247 Q CA -0.122 55.697 55.803 0.027 0.000 0.813 247 Q CB 3.337 32.086 28.738 0.018 0.000 1.368 247 Q HN -0.064 8.247 8.270 0.069 0.000 0.439 248 A N 7.698 130.482 122.820 -0.060 0.000 2.208 248 A HA -0.031 nan 4.320 nan 0.000 0.209 248 A C 0.328 177.839 177.584 -0.122 0.000 1.161 248 A CA 1.843 53.811 52.037 -0.115 0.000 0.782 248 A CB 0.229 19.127 19.000 -0.171 0.000 0.816 248 A HN 0.814 8.926 8.150 -0.064 0.000 0.477 249 N N -4.336 114.326 118.700 -0.065 0.000 2.104 249 N HA 0.061 nan 4.740 nan 0.000 0.227 249 N C -1.226 174.290 175.510 0.009 0.000 1.321 249 N CA 0.597 53.627 53.050 -0.034 0.000 0.877 249 N CB 3.232 41.709 38.487 -0.017 0.000 1.117 249 N HN -0.114 8.524 8.380 -0.051 -0.289 0.486 250 R N -0.588 119.914 120.500 0.004 0.000 2.740 250 R HA 0.174 nan 4.340 nan 0.000 0.273 250 R C -1.901 174.384 176.300 -0.026 0.000 0.998 250 R CA -1.146 54.965 56.100 0.018 0.000 0.900 250 R CB 2.684 33.010 30.300 0.042 0.000 1.223 250 R HN -0.391 8.191 8.270 -0.016 -0.322 0.466 251 D N 0.433 120.822 120.400 -0.018 0.000 2.378 251 D HA 0.090 nan 4.640 nan 0.000 0.238 251 D C -0.686 175.522 176.300 -0.153 0.000 1.180 251 D CA 0.577 54.500 54.000 -0.128 0.000 0.895 251 D CB 0.543 41.397 40.800 0.089 0.000 1.192 251 D HN 0.056 8.449 8.370 0.038 0.000 0.438 252 T N -0.190 114.158 114.554 -0.345 0.000 2.821 252 T HA 0.372 nan 4.350 nan 0.000 0.306 252 T C -2.641 171.869 174.700 -0.316 0.000 1.313 252 T CA -1.416 60.538 62.100 -0.243 0.000 1.012 252 T CB 1.992 70.742 68.868 -0.197 0.000 1.298 252 T HN 0.530 8.365 8.240 -0.675 0.000 0.502 253 R N 0.906 121.283 120.500 -0.206 0.000 2.629 253 R HA 0.617 nan 4.340 nan 0.000 0.275 253 R C -2.809 173.250 176.300 -0.402 0.000 1.719 253 R CA -3.108 52.888 56.100 -0.173 0.000 1.472 253 R CB 0.162 30.500 30.300 0.063 0.000 1.237 253 R HN 0.313 8.474 8.270 -0.182 0.000 0.589 254 P HA 0.017 nan 4.420 nan 0.000 0.266 254 P C -2.130 174.371 177.300 -1.332 0.000 1.195 254 P CA 0.660 63.105 63.100 -1.091 0.000 0.768 254 P CB 0.236 31.247 31.700 -1.148 0.000 0.838 255 H N 2.971 121.405 119.070 -1.060 0.000 3.026 255 H HA 0.368 nan 4.556 nan 0.000 0.352 255 H C -2.511 172.624 175.328 -0.321 0.000 1.090 255 H CA -0.474 55.172 56.048 -0.670 0.000 1.268 255 H CB 3.942 33.590 29.762 -0.191 0.000 1.816 255 H HN 0.436 8.177 8.280 -0.899 0.000 0.518 256 L N 6.602 127.527 121.223 -0.496 0.000 2.287 256 L HA 0.415 nan 4.340 nan 0.000 0.280 256 L C -1.295 175.482 176.870 -0.156 0.000 1.055 256 L CA -1.564 53.227 54.840 -0.082 0.000 0.863 256 L CB 1.148 43.163 42.059 -0.073 0.000 1.245 256 L HN 0.582 8.371 8.230 -0.735 0.000 0.432 257 I N 7.972 128.687 120.570 0.241 0.000 2.662 257 I HA -0.216 nan 4.170 nan 0.000 0.285 257 I C 0.971 177.234 176.117 0.242 0.000 1.161 257 I CA 1.359 62.858 61.300 0.331 0.000 1.415 257 I CB -1.520 36.696 38.000 0.360 0.000 1.385 257 I HN 0.929 9.346 8.210 0.346 0.000 0.552 258 G N 6.571 115.446 108.800 0.124 0.000 2.194 258 G HA2 -0.351 nan 3.960 nan 0.000 0.236 258 G HA3 -0.351 nan 3.960 nan 0.000 0.236 258 G C -0.904 174.116 174.900 0.200 0.000 0.987 258 G CA 0.075 45.219 45.100 0.074 0.000 0.635 258 G HN 0.509 8.866 8.290 0.112 0.000 0.520 259 G N -1.051 107.736 108.800 -0.021 0.000 3.222 259 G HA2 0.476 nan 3.960 nan 0.000 0.263 259 G HA3 0.476 nan 3.960 nan 0.000 0.263 259 G C -2.785 171.553 174.900 -0.936 0.000 1.312 259 G CA -0.748 44.111 45.100 -0.402 0.000 0.934 259 G HN -0.156 7.897 8.290 -0.085 0.187 0.577 260 H N -3.624 114.894 119.070 -0.919 0.000 2.942 260 H HA 0.228 nan 4.556 nan 0.000 0.316 260 H C -0.878 174.112 175.328 -0.563 0.000 1.323 260 H CA -0.309 55.446 56.048 -0.488 0.000 1.144 260 H CB 3.550 33.173 29.762 -0.232 0.000 1.866 260 H HN -0.082 6.967 8.280 -2.052 0.000 0.545 261 G N -0.678 108.049 108.800 -0.121 0.000 2.873 261 G HA2 0.202 nan 3.960 nan 0.000 0.340 261 G HA3 0.202 nan 3.960 nan 0.000 0.340 261 G C -0.725 174.020 174.900 -0.257 0.000 1.171 261 G CA -0.583 44.271 45.100 -0.410 0.000 1.113 261 G HN 0.582 8.800 8.290 0.061 0.109 0.471 262 D N 6.738 127.089 120.400 -0.082 0.000 2.149 262 D HA -0.303 nan 4.640 nan 0.000 0.194 262 D C 0.187 176.071 176.300 -0.694 0.000 1.001 262 D CA 3.566 57.400 54.000 -0.275 0.000 0.849 262 D CB 0.521 41.272 40.800 -0.082 0.000 0.939 262 D HN -0.225 8.213 8.370 0.114 0.000 0.449 263 Y N -4.907 115.283 120.300 -0.183 0.000 2.354 263 Y HA 0.206 nan 4.550 nan 0.000 0.330 263 Y C -2.175 173.411 175.900 -0.523 0.000 1.011 263 Y CA -0.898 56.941 58.100 -0.434 0.000 1.099 263 Y CB 3.349 41.462 38.460 -0.578 0.000 1.179 263 Y HN -0.576 7.686 8.280 -0.015 0.009 0.442 264 V N 2.327 121.954 119.914 -0.478 0.000 2.482 264 V HA 0.545 nan 4.120 nan 0.000 0.295 264 V C -0.999 174.910 176.094 -0.309 0.000 1.026 264 V CA -0.854 61.183 62.300 -0.438 0.000 0.856 264 V CB 2.067 33.512 31.823 -0.631 0.000 1.001 264 V HN 1.040 8.959 8.190 -0.450 0.000 0.424 265 W N 7.232 128.530 121.300 -0.002 0.000 1.864 265 W HA 0.241 nan 4.660 nan 0.000 0.425 265 W C 0.235 176.758 176.519 0.007 0.000 0.791 265 W CA -0.721 56.655 57.345 0.051 0.000 1.650 265 W CB -1.450 28.105 29.460 0.157 0.000 1.791 265 W HN 0.991 9.422 8.180 0.419 0.000 0.266 266 A N 4.516 127.413 122.820 0.129 0.000 1.948 266 A HA -0.353 nan 4.320 nan 0.000 0.220 266 A C 0.598 178.267 177.584 0.142 0.000 1.177 266 A CA 3.279 55.406 52.037 0.151 0.000 0.636 266 A CB -0.461 18.635 19.000 0.160 0.000 0.815 266 A HN -0.222 7.922 8.150 0.052 0.037 0.449 267 T N -7.738 106.887 114.554 0.118 0.000 3.088 267 T HA 0.002 nan 4.350 nan 0.000 0.259 267 T C 1.520 176.205 174.700 -0.025 0.000 1.122 267 T CA -0.383 61.753 62.100 0.060 0.000 1.095 267 T CB -0.275 68.627 68.868 0.057 0.000 0.930 267 T HN -0.084 8.222 8.240 0.134 0.015 0.508 268 G N 1.308 110.108 108.800 0.000 0.000 2.199 268 G HA2 -0.460 nan 3.960 nan 0.000 0.254 268 G HA3 -0.460 nan 3.960 nan 0.000 0.254 268 G C -1.134 173.467 174.900 -0.498 0.000 0.982 268 G CA 0.754 45.742 45.100 -0.188 0.000 0.632 268 G HN -0.062 8.107 8.290 0.126 0.196 0.529 269 K N 1.841 122.059 120.400 -0.304 0.000 2.248 269 K HA 0.281 nan 4.320 nan 0.000 0.281 269 K C 0.584 177.123 176.600 -0.103 0.000 1.054 269 K CA -2.438 53.641 56.287 -0.347 0.000 0.903 269 K CB -0.540 31.870 32.500 -0.151 0.000 1.077 269 K HN -0.802 7.291 8.250 -0.114 0.088 0.474 270 F N 4.445 124.336 119.950 -0.098 0.000 2.333 270 F HA -0.380 nan 4.527 nan 0.000 0.300 270 F C 1.274 177.140 175.800 0.110 0.000 1.083 270 F CA 2.579 60.507 58.000 -0.119 0.000 1.395 270 F CB -0.021 38.826 39.000 -0.255 0.000 1.056 270 F HN 0.008 7.895 8.300 -0.688 0.000 0.529 271 N N -2.580 116.264 118.700 0.241 0.000 2.515 271 N HA -0.039 nan 4.740 nan 0.000 0.185 271 N C -0.040 175.581 175.510 0.186 0.000 1.109 271 N CA 0.923 54.088 53.050 0.192 0.000 0.903 271 N CB 0.359 38.925 38.487 0.133 0.000 0.969 271 N HN -0.068 8.381 8.380 0.161 0.028 0.450 272 T N 3.794 118.481 114.554 0.222 0.000 2.738 272 T HA 0.379 nan 4.350 nan 0.000 0.298 272 T C -2.397 172.452 174.700 0.250 0.000 0.962 272 T CA -1.616 60.597 62.100 0.188 0.000 0.972 272 T CB 0.299 69.257 68.868 0.150 0.000 0.928 272 T HN -0.571 7.640 8.240 0.255 0.181 0.474 273 P HA -0.002 nan 4.420 nan 0.000 0.263 273 P C -2.211 175.070 177.300 -0.032 0.000 1.175 273 P CA -1.113 62.039 63.100 0.088 0.000 0.761 273 P CB -0.002 31.724 31.700 0.045 0.000 0.794 274 P HA 0.019 nan 4.420 nan 0.000 0.275 274 P C -1.248 175.888 177.300 -0.273 0.000 1.228 274 P CA -0.648 62.131 63.100 -0.535 0.000 0.786 274 P CB 1.196 32.143 31.700 -1.256 0.000 0.927 275 D N 0.618 120.878 120.400 -0.233 0.000 2.344 275 D HA 0.167 nan 4.640 nan 0.000 0.244 275 D C 0.082 176.250 176.300 -0.221 0.000 1.134 275 D CA -0.243 53.663 54.000 -0.157 0.000 0.930 275 D CB 1.602 42.344 40.800 -0.096 0.000 1.175 275 D HN -0.029 8.191 8.370 -0.251 0.000 0.437 276 V N -6.482 113.313 119.914 -0.200 0.000 3.001 276 V HA 0.370 nan 4.120 nan 0.000 0.314 276 V C -0.857 175.092 176.094 -0.242 0.000 1.099 276 V CA -2.193 59.927 62.300 -0.300 0.000 0.989 276 V CB 3.038 34.669 31.823 -0.319 0.000 1.040 276 V HN -0.157 7.946 8.190 -0.145 0.000 0.434 277 D N -0.660 119.562 120.400 -0.296 0.000 2.751 277 D HA -0.352 nan 4.640 nan 0.000 0.233 277 D C -0.191 176.033 176.300 -0.127 0.000 1.149 277 D CA 1.691 55.545 54.000 -0.242 0.000 0.682 277 D CB -1.513 39.143 40.800 -0.241 0.000 1.068 277 D HN 0.002 8.025 8.370 -0.408 0.102 0.429 278 Q N -1.549 118.207 119.800 -0.072 0.000 2.311 278 Q HA -0.064 nan 4.340 nan 0.000 0.272 278 Q C 0.668 176.832 176.000 0.272 0.000 1.012 278 Q CA 0.152 56.011 55.803 0.092 0.000 0.891 278 Q CB 0.185 28.976 28.738 0.087 0.000 1.201 278 Q HN -0.501 7.657 8.270 -0.160 0.016 0.391 279 E N 4.042 124.414 120.200 0.286 0.000 2.075 279 E HA -0.086 nan 4.350 nan 0.000 0.190 279 E C -0.672 176.118 176.600 0.318 0.000 0.969 279 E CA 1.501 58.082 56.400 0.303 0.000 0.815 279 E CB 0.597 30.441 29.700 0.240 0.000 0.776 279 E HN 0.411 8.901 8.360 0.217 0.000 0.457 280 T N 0.418 115.153 114.554 0.301 0.000 3.109 280 T HA 0.322 nan 4.350 nan 0.000 0.311 280 T C -1.603 173.245 174.700 0.246 0.000 1.011 280 T CA -0.661 61.517 62.100 0.130 0.000 1.026 280 T CB 1.149 70.017 68.868 -0.000 0.000 1.047 280 T HN -0.504 7.899 8.240 0.273 0.000 0.448 281 W N 4.584 125.927 121.300 0.072 0.000 2.481 281 W HA 0.329 nan 4.660 nan 0.000 0.369 281 W C -2.179 174.425 176.519 0.142 0.000 1.235 281 W CA -2.616 54.782 57.345 0.088 0.000 1.344 281 W CB 1.367 30.864 29.460 0.062 0.000 1.360 281 W HN 0.250 8.065 8.180 -0.609 0.000 0.658 282 F N 0.373 120.446 119.950 0.204 0.000 2.529 282 F HA 0.409 nan 4.527 nan 0.000 0.320 282 F C -1.408 174.456 175.800 0.107 0.000 1.118 282 F CA -1.830 56.216 58.000 0.076 0.000 0.915 282 F CB 3.270 42.302 39.000 0.054 0.000 1.161 282 F HN -0.302 8.299 8.300 0.502 0.000 0.445 283 I N 7.026 127.186 120.570 -0.684 0.000 2.439 283 I HA 0.441 nan 4.170 nan 0.000 0.283 283 I C -2.277 173.388 176.117 -0.754 0.000 1.023 283 I CA -3.413 57.614 61.300 -0.455 0.000 1.100 283 I CB 3.156 41.031 38.000 -0.209 0.000 1.238 283 I HN 0.824 8.461 8.210 -0.954 0.000 0.445 284 P HA 0.217 nan 4.420 nan 0.000 0.274 284 P C -0.348 176.880 177.300 -0.120 0.000 1.237 284 P CA -0.812 62.139 63.100 -0.248 0.000 0.793 284 P CB 0.617 32.350 31.700 0.055 0.000 0.977 285 G N -1.787 106.983 108.800 -0.051 0.000 2.340 285 G HA2 -0.393 nan 3.960 nan 0.000 0.245 285 G HA3 -0.393 nan 3.960 nan 0.000 0.245 285 G C 0.095 175.012 174.900 0.030 0.000 1.294 285 G CA -0.057 45.035 45.100 -0.013 0.000 0.896 285 G HN -0.016 8.578 8.290 -0.015 -0.313 0.522 286 G N 2.830 111.652 108.800 0.037 0.000 2.132 286 G HA2 -0.471 nan 3.960 nan 0.000 0.228 286 G HA3 -0.471 nan 3.960 nan 0.000 0.228 286 G C -1.745 173.278 174.900 0.204 0.000 1.000 286 G CA 0.026 45.207 45.100 0.135 0.000 0.693 286 G HN 0.557 8.735 8.290 0.002 0.113 0.515 287 A N -2.690 120.187 122.820 0.096 0.000 2.593 287 A HA 0.813 nan 4.320 nan 0.000 0.290 287 A C -2.813 174.797 177.584 0.044 0.000 1.126 287 A CA -1.055 51.036 52.037 0.089 0.000 0.695 287 A CB 3.323 22.355 19.000 0.054 0.000 1.290 287 A HN -0.601 7.574 8.150 0.042 0.000 0.414 288 A N -2.411 120.419 122.820 0.017 0.000 2.423 288 A HA 1.041 nan 4.320 nan 0.000 0.304 288 A C -1.943 175.657 177.584 0.027 0.000 1.104 288 A CA -2.095 49.965 52.037 0.039 0.000 0.757 288 A CB 2.919 21.925 19.000 0.011 0.000 1.313 288 A HN 0.355 8.493 8.150 -0.021 0.000 0.423 289 G N -3.096 105.777 108.800 0.122 0.000 2.694 289 G HA2 0.611 nan 3.960 nan 0.000 0.290 289 G HA3 0.611 nan 3.960 nan 0.000 0.290 289 G C -3.100 171.939 174.900 0.233 0.000 1.386 289 G CA -1.046 44.153 45.100 0.165 0.000 0.872 289 G HN 0.472 8.875 8.290 0.188 0.000 0.475 290 A N -1.798 121.191 122.820 0.282 0.000 2.408 290 A HA 0.903 nan 4.320 nan 0.000 0.295 290 A C -2.870 174.918 177.584 0.340 0.000 1.040 290 A CA -1.199 51.042 52.037 0.340 0.000 0.707 290 A CB 3.003 22.229 19.000 0.377 0.000 1.235 290 A HN 0.048 8.376 8.150 0.296 0.000 0.418 291 A N 3.214 126.157 122.820 0.204 0.000 2.331 291 A HA 1.009 nan 4.320 nan 0.000 0.320 291 A C -2.746 174.950 177.584 0.186 0.000 1.138 291 A CA -2.289 49.730 52.037 -0.030 0.000 0.790 291 A CB 2.549 21.312 19.000 -0.395 0.000 1.206 291 A HN 0.569 8.867 8.150 0.247 0.000 0.470 292 F N 5.696 125.694 119.950 0.079 0.000 2.436 292 F HA 0.853 nan 4.527 nan 0.000 0.340 292 F C -2.705 173.177 175.800 0.137 0.000 1.113 292 F CA -1.834 56.276 58.000 0.183 0.000 1.022 292 F CB 3.467 42.664 39.000 0.330 0.000 1.128 292 F HN 0.795 9.125 8.300 0.225 0.105 0.466 293 Y N 8.253 128.429 120.300 -0.208 0.000 2.479 293 Y HA 0.362 nan 4.550 nan 0.000 0.338 293 Y C -2.626 173.053 175.900 -0.368 0.000 1.055 293 Y CA -1.099 56.848 58.100 -0.256 0.000 1.023 293 Y CB 4.194 42.378 38.460 -0.459 0.000 1.287 293 Y HN 0.773 8.843 8.280 -0.349 0.000 0.447 294 T N 9.862 123.925 114.554 -0.819 0.000 2.770 294 T HA 0.359 nan 4.350 nan 0.000 0.297 294 T C -0.843 173.197 174.700 -1.101 0.000 0.997 294 T CA -0.180 61.536 62.100 -0.640 0.000 0.949 294 T CB -0.012 68.716 68.868 -0.233 0.000 0.941 294 T HN -0.015 8.044 8.240 -0.730 -0.258 0.457 295 F N 6.703 126.232 119.950 -0.702 0.000 2.538 295 F HA -0.104 nan 4.527 nan 0.000 0.371 295 F C 0.964 176.606 175.800 -0.263 0.000 1.087 295 F CA 1.122 58.820 58.000 -0.504 0.000 1.250 295 F CB 0.657 39.498 39.000 -0.266 0.000 1.110 295 F HN 0.214 8.394 8.300 -0.199 0.000 0.570 296 Q N 2.748 122.559 119.800 0.018 0.000 2.353 296 Q HA 0.186 nan 4.340 nan 0.000 0.240 296 Q C -0.299 175.718 176.000 0.029 0.000 0.868 296 Q CA 0.339 56.147 55.803 0.008 0.000 0.944 296 Q CB 1.570 30.296 28.738 -0.020 0.000 1.104 296 Q HN 0.639 8.959 8.270 0.082 0.000 0.531 297 Q N -1.295 118.603 119.800 0.163 0.000 2.394 297 Q HA 0.535 nan 4.340 nan 0.000 0.273 297 Q C -2.273 173.930 176.000 0.338 0.000 1.089 297 Q CA -2.865 52.996 55.803 0.097 0.000 0.812 297 Q CB 1.774 30.459 28.738 -0.088 0.000 1.353 297 Q HN -0.687 7.785 8.270 0.336 0.000 0.438 298 P HA 0.203 nan 4.420 nan 0.000 0.282 298 P C -1.171 176.348 177.300 0.364 0.000 1.287 298 P CA -0.656 62.636 63.100 0.321 0.000 0.792 298 P CB 1.192 33.050 31.700 0.263 0.000 1.163 299 G N -2.291 106.666 108.800 0.262 0.000 2.466 299 G HA2 -0.277 nan 3.960 nan 0.000 0.316 299 G HA3 -0.277 nan 3.960 nan 0.000 0.316 299 G C -2.956 172.056 174.900 0.188 0.000 1.270 299 G CA -0.726 44.479 45.100 0.175 0.000 0.982 299 G HN 0.271 8.692 8.290 0.219 0.000 0.506 300 I N 0.615 121.230 120.570 0.075 0.000 2.385 300 I HA 0.646 nan 4.170 nan 0.000 0.294 300 I C -1.210 174.952 176.117 0.074 0.000 0.988 300 I CA -1.854 59.507 61.300 0.101 0.000 1.265 300 I CB 1.749 39.719 38.000 -0.050 0.000 1.388 300 I HN -0.084 8.133 8.210 0.013 0.000 0.480 301 Y N 6.391 126.804 120.300 0.189 0.000 2.549 301 Y HA 0.354 nan 4.550 nan 0.000 0.339 301 Y C -1.725 174.386 175.900 0.352 0.000 1.053 301 Y CA -1.738 56.529 58.100 0.278 0.000 1.105 301 Y CB 3.871 42.556 38.460 0.375 0.000 1.258 301 Y HN 0.613 9.108 8.280 0.536 0.106 0.478 302 A N 0.345 123.487 122.820 0.537 0.000 2.304 302 A HA 0.421 nan 4.320 nan 0.000 0.314 302 A C -2.760 175.149 177.584 0.542 0.000 1.187 302 A CA -1.731 50.651 52.037 0.575 0.000 0.810 302 A CB 1.936 21.239 19.000 0.506 0.000 1.183 302 A HN 0.546 8.984 8.150 0.480 0.000 0.487 303 Y N 7.197 127.751 120.300 0.423 0.000 2.353 303 Y HA 0.572 nan 4.550 nan 0.000 0.340 303 Y C -2.183 173.904 175.900 0.311 0.000 0.972 303 Y CA -0.775 57.527 58.100 0.337 0.000 1.157 303 Y CB 1.271 39.975 38.460 0.407 0.000 1.157 303 Y HN 0.384 8.935 8.280 0.661 0.125 0.495 304 V N 2.020 121.863 119.914 -0.119 0.000 3.167 304 V HA 0.673 nan 4.120 nan 0.000 0.310 304 V C -2.592 173.378 176.094 -0.207 0.000 1.207 304 V CA -3.651 58.582 62.300 -0.113 0.000 1.059 304 V CB 4.100 35.758 31.823 -0.275 0.000 1.079 304 V HN 0.968 9.030 8.190 -0.214 0.000 0.446 305 N N 0.312 118.904 118.700 -0.180 0.000 2.414 305 N HA 0.126 nan 4.740 nan 0.000 0.256 305 N C -0.132 175.249 175.510 -0.215 0.000 1.029 305 N CA -0.581 52.366 53.050 -0.171 0.000 0.948 305 N CB 0.573 38.957 38.487 -0.172 0.000 1.102 305 N HN -0.272 7.940 8.380 -0.280 0.000 0.496 306 H N 5.164 124.109 119.070 -0.208 0.000 2.573 306 H HA -0.194 nan 4.556 nan 0.000 0.279 306 H C -0.201 175.053 175.328 -0.123 0.000 1.066 306 H CA 1.313 57.253 56.048 -0.181 0.000 1.179 306 H CB -0.097 29.529 29.762 -0.226 0.000 1.303 306 H HN 0.605 8.721 8.280 -0.082 0.115 0.626 307 N N 0.890 119.538 118.700 -0.086 0.000 2.645 307 N HA 0.050 nan 4.740 nan 0.000 0.233 307 N C 0.287 175.718 175.510 -0.131 0.000 1.058 307 N CA -1.742 51.276 53.050 -0.053 0.000 0.942 307 N CB -0.450 38.013 38.487 -0.040 0.000 1.210 307 N HN -0.613 7.845 8.380 -0.123 -0.152 0.512 308 L N 3.849 124.992 121.223 -0.134 0.000 2.270 308 L HA -0.422 nan 4.340 nan 0.000 0.217 308 L C 1.487 178.348 176.870 -0.014 0.000 1.107 308 L CA 2.815 57.607 54.840 -0.081 0.000 0.772 308 L CB -0.339 41.725 42.059 0.008 0.000 0.902 308 L HN 0.059 8.234 8.230 -0.092 0.000 0.439 309 I N -1.252 119.296 120.570 -0.038 0.000 2.233 309 I HA -0.542 nan 4.170 nan 0.000 0.243 309 I C 1.744 177.809 176.117 -0.086 0.000 1.093 309 I CA 4.005 65.285 61.300 -0.033 0.000 1.380 309 I CB -0.392 37.590 38.000 -0.030 0.000 1.067 309 I HN -0.351 7.968 8.210 -0.043 -0.135 0.413 310 E N -0.764 119.362 120.200 -0.124 0.000 2.150 310 E HA -0.377 nan 4.350 nan 0.000 0.193 310 E C 2.350 178.784 176.600 -0.277 0.000 0.985 310 E CA 3.208 59.503 56.400 -0.175 0.000 0.814 310 E CB -0.319 29.285 29.700 -0.160 0.000 0.752 310 E HN -0.599 7.870 8.360 -0.106 -0.174 0.466 311 A N -0.340 122.268 122.820 -0.352 0.000 1.840 311 A HA -0.121 nan 4.320 nan 0.000 0.214 311 A C 2.228 179.404 177.584 -0.680 0.000 1.198 311 A CA 2.951 54.617 52.037 -0.618 0.000 0.608 311 A CB -0.226 18.283 19.000 -0.818 0.000 0.839 311 A HN 0.002 7.889 8.150 -0.285 0.092 0.443 312 F N -4.822 115.042 119.950 -0.144 0.000 2.698 312 F HA -0.046 nan 4.527 nan 0.000 0.295 312 F C 1.605 177.348 175.800 -0.094 0.000 1.124 312 F CA 2.173 60.109 58.000 -0.107 0.000 1.426 312 F CB 0.718 39.667 39.000 -0.085 0.000 1.120 312 F HN -0.015 8.048 8.300 -0.212 0.110 0.583 313 E N -1.201 119.009 120.200 0.015 0.000 2.244 313 E HA -0.016 nan 4.350 nan 0.000 0.196 313 E C 0.974 177.527 176.600 -0.079 0.000 0.939 313 E CA 1.496 57.886 56.400 -0.017 0.000 0.884 313 E CB 0.911 30.600 29.700 -0.019 0.000 0.850 313 E HN -0.071 8.171 8.360 -0.030 0.100 0.481 314 L N -3.399 117.748 121.223 -0.127 0.000 2.529 314 L HA 0.148 nan 4.340 nan 0.000 0.223 314 L C 0.303 177.070 176.870 -0.173 0.000 1.113 314 L CA -0.346 54.396 54.840 -0.164 0.000 0.861 314 L CB 0.656 42.615 42.059 -0.166 0.000 1.012 314 L HN -0.137 8.012 8.230 -0.135 0.000 0.461 315 G N -2.935 105.739 108.800 -0.210 0.000 2.163 315 G HA2 -0.330 nan 3.960 nan 0.000 0.213 315 G HA3 -0.330 nan 3.960 nan 0.000 0.213 315 G C -0.628 174.009 174.900 -0.439 0.000 0.991 315 G CA -0.050 44.905 45.100 -0.241 0.000 0.653 315 G HN -0.699 7.461 8.290 -0.217 0.000 0.518 316 A N 1.370 123.837 122.820 -0.588 0.000 3.118 316 A HA 0.214 nan 4.320 nan 0.000 0.256 316 A C -2.485 174.480 177.584 -1.031 0.000 1.667 316 A CA -0.907 50.498 52.037 -1.054 0.000 1.338 316 A CB -1.294 17.222 19.000 -0.808 0.000 1.127 316 A HN -0.033 7.834 8.150 -0.472 0.000 0.634 317 A N 0.018 122.397 122.820 -0.736 0.000 2.455 317 A HA 0.927 nan 4.320 nan 0.000 0.300 317 A C -2.584 175.003 177.584 0.006 0.000 1.040 317 A CA -0.995 50.853 52.037 -0.314 0.000 0.697 317 A CB 3.236 21.951 19.000 -0.475 0.000 1.265 317 A HN -0.356 7.328 8.150 -0.671 0.063 0.407 318 A N 1.555 124.525 122.820 0.251 0.000 2.485 318 A HA 0.935 nan 4.320 nan 0.000 0.292 318 A C -1.885 175.809 177.584 0.184 0.000 1.147 318 A CA -1.641 50.490 52.037 0.157 0.000 0.750 318 A CB 3.094 22.244 19.000 0.250 0.000 1.331 318 A HN 0.873 9.125 8.150 0.339 0.102 0.419 319 H N -2.604 116.510 119.070 0.073 0.000 2.797 319 H HA 0.694 nan 4.556 nan 0.000 0.372 319 H C -1.774 173.513 175.328 -0.067 0.000 1.168 319 H CA -2.651 53.467 56.048 0.117 0.000 1.163 319 H CB 4.738 34.552 29.762 0.086 0.000 1.778 319 H HN 0.414 8.665 8.280 -0.049 0.000 0.551 320 F N -0.639 119.451 119.950 0.232 0.000 2.536 320 F HA 0.312 nan 4.527 nan 0.000 0.322 320 F C -1.626 174.226 175.800 0.086 0.000 1.144 320 F CA -0.938 57.102 58.000 0.066 0.000 0.924 320 F CB 3.618 42.648 39.000 0.050 0.000 1.181 320 F HN 0.531 9.153 8.300 0.537 0.000 0.438 321 K N 5.104 125.584 120.400 0.134 0.000 2.281 321 K HA 0.586 nan 4.320 nan 0.000 0.272 321 K C -1.512 175.124 176.600 0.060 0.000 1.048 321 K CA -0.630 55.722 56.287 0.109 0.000 0.898 321 K CB 0.693 33.230 32.500 0.060 0.000 1.128 321 K HN 0.885 9.151 8.250 0.027 0.000 0.460 322 V N 6.474 126.440 119.914 0.087 0.000 2.417 322 V HA 0.625 nan 4.120 nan 0.000 0.291 322 V C -0.519 175.617 176.094 0.069 0.000 1.024 322 V CA -1.662 60.632 62.300 -0.011 0.000 0.861 322 V CB 1.700 33.466 31.823 -0.095 0.000 0.985 322 V HN 0.699 9.003 8.190 0.190 0.000 0.436 323 T N 3.296 117.874 114.554 0.039 0.000 2.934 323 T HA 0.621 nan 4.350 nan 0.000 0.283 323 T C -0.819 173.925 174.700 0.074 0.000 1.005 323 T CA -1.936 60.203 62.100 0.064 0.000 1.041 323 T CB 1.735 70.633 68.868 0.049 0.000 1.042 323 T HN 0.503 8.744 8.240 0.001 0.000 0.505 324 G N -0.109 108.744 108.800 0.088 0.000 2.325 324 G HA2 -0.158 nan 3.960 nan 0.000 0.285 324 G HA3 -0.158 nan 3.960 nan 0.000 0.285 324 G C -2.555 172.415 174.900 0.117 0.000 1.303 324 G CA -0.428 44.725 45.100 0.090 0.000 0.970 324 G HN -0.364 7.980 8.290 0.090 0.000 0.490 325 E N -0.450 119.816 120.200 0.111 0.000 2.204 325 E HA 0.183 nan 4.350 nan 0.000 0.276 325 E C -0.849 175.858 176.600 0.177 0.000 0.974 325 E CA -1.612 54.873 56.400 0.141 0.000 0.815 325 E CB 1.167 30.928 29.700 0.102 0.000 1.119 325 E HN 0.003 8.414 8.360 0.086 0.000 0.393 326 W N 3.970 125.301 121.300 0.052 0.000 2.170 326 W HA -0.083 nan 4.660 nan 0.000 0.336 326 W C -1.314 175.237 176.519 0.054 0.000 1.283 326 W CA 0.109 57.488 57.345 0.056 0.000 1.224 326 W CB 1.051 30.537 29.460 0.043 0.000 1.132 326 W HN 0.103 8.501 8.180 0.363 0.000 0.571 327 N N 7.180 125.478 118.700 -0.671 0.000 2.621 327 N HA 0.196 nan 4.740 nan 0.000 0.237 327 N C -0.360 174.911 175.510 -0.397 0.000 0.997 327 N CA -1.013 51.802 53.050 -0.391 0.000 0.918 327 N CB 0.838 39.127 38.487 -0.330 0.000 1.122 327 N HN 0.278 8.186 8.380 -1.419 -0.380 0.510 328 D N 6.463 126.877 120.400 0.022 0.000 2.350 328 D HA -0.228 nan 4.640 nan 0.000 0.216 328 D C 0.321 176.677 176.300 0.093 0.000 0.968 328 D CA 2.632 56.755 54.000 0.205 0.000 0.894 328 D CB 0.114 41.067 40.800 0.254 0.000 0.909 328 D HN 0.420 8.851 8.370 0.101 0.000 0.520 329 D N -0.428 119.981 120.400 0.015 0.000 2.137 329 D HA -0.099 nan 4.640 nan 0.000 0.202 329 D C 1.608 177.907 176.300 -0.002 0.000 0.970 329 D CA 1.776 55.783 54.000 0.012 0.000 0.837 329 D CB 0.407 41.205 40.800 -0.004 0.000 0.981 329 D HN -0.456 8.056 8.370 -0.020 -0.153 0.475 330 L N -2.132 119.056 121.223 -0.059 0.000 2.093 330 L HA -0.233 nan 4.340 nan 0.000 0.208 330 L C 0.721 177.584 176.870 -0.012 0.000 1.085 330 L CA 1.374 56.177 54.840 -0.061 0.000 0.755 330 L CB 0.859 42.834 42.059 -0.141 0.000 0.904 330 L HN -0.443 8.013 8.230 -0.107 -0.290 0.435 331 M N -4.584 115.024 119.600 0.013 0.000 2.414 331 M HA 0.135 nan 4.480 nan 0.000 0.287 331 M C -2.577 173.969 176.300 0.409 0.000 1.181 331 M CA 0.532 55.948 55.300 0.193 0.000 0.933 331 M CB 3.626 36.381 32.600 0.259 0.000 1.732 331 M HN -0.618 7.637 8.290 -0.057 0.000 0.486 332 T N 2.845 117.586 114.554 0.312 0.000 2.942 332 T HA 0.159 nan 4.350 nan 0.000 0.327 332 T C -1.053 173.731 174.700 0.139 0.000 1.360 332 T CA -0.408 61.855 62.100 0.272 0.000 1.055 332 T CB 1.734 70.726 68.868 0.206 0.000 1.261 332 T HN 0.096 8.469 8.240 0.222 0.000 0.485 333 S N 5.863 121.602 115.700 0.066 0.000 2.409 333 S HA 0.219 nan 4.470 nan 0.000 0.308 333 S C 0.909 175.521 174.600 0.021 0.000 1.080 333 S CA -0.419 57.794 58.200 0.021 0.000 1.081 333 S CB -0.024 63.155 63.200 -0.036 0.000 1.009 333 S HN 0.396 8.731 8.310 0.041 0.000 0.502 334 V N 6.262 126.195 119.914 0.031 0.000 2.295 334 V HA -0.170 nan 4.120 nan 0.000 0.246 334 V C 0.336 176.438 176.094 0.012 0.000 1.049 334 V CA 1.410 63.725 62.300 0.026 0.000 1.024 334 V CB 0.299 32.139 31.823 0.028 0.000 0.648 334 V HN 0.322 8.535 8.190 0.038 0.000 0.447 335 L N -1.071 120.156 121.223 0.007 0.000 2.404 335 L HA 0.200 nan 4.340 nan 0.000 0.272 335 L C -0.761 176.104 176.870 -0.008 0.000 0.980 335 L CA -0.587 54.253 54.840 -0.000 0.000 0.836 335 L CB 1.818 43.878 42.059 0.002 0.000 1.238 335 L HN -0.727 7.509 8.230 0.010 0.000 0.408 336 A N 6.632 129.442 122.820 -0.016 0.000 2.406 336 A HA 0.246 nan 4.320 nan 0.000 0.243 336 A C -1.846 175.726 177.584 -0.021 0.000 1.082 336 A CA -1.431 50.590 52.037 -0.026 0.000 0.786 336 A CB -0.645 18.334 19.000 -0.035 0.000 1.029 336 A HN -0.048 8.093 8.150 -0.016 0.000 0.495 337 P HA -0.073 nan 4.420 nan 0.000 0.255 337 P C -1.598 175.691 177.300 -0.018 0.000 1.173 337 P CA 1.003 64.091 63.100 -0.020 0.000 0.780 337 P CB 0.128 31.813 31.700 -0.024 0.000 0.758 338 S N 2.436 118.128 115.700 -0.014 0.000 2.618 338 S HA 0.337 nan 4.470 nan 0.000 0.277 338 S C 0.234 174.829 174.600 -0.010 0.000 1.138 338 S CA -1.056 57.137 58.200 -0.012 0.000 0.844 338 S CB 1.323 64.517 63.200 -0.011 0.000 1.127 338 S HN -0.155 8.148 8.310 -0.012 0.000 0.474 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 8.284 8.290 -0.010 0.000 0.925