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 2q2a_1_A DATA FIRST_RESID 11 DATA SEQUENCE SSGGDGGATK KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD DATA SEQUENCE YELKNIGWDP LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI DATA SEQUENCE LVKQGSPVKN ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA DATA SEQUENCE IMELLNGGVD AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP DATA SEQUENCE KNSELKAKVD EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 11 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 12 S N 1.869 117.569 115.700 -0.001 0.000 2.552 12 S HA 0.462 4.680 4.470 -0.419 0.000 0.289 12 S C 1.506 176.106 174.600 -0.001 0.000 1.304 12 S CA 0.919 59.118 58.200 -0.001 0.000 1.063 12 S CB 0.488 63.687 63.200 -0.001 0.000 0.848 12 S HN 2.018 nan 8.310 nan 0.000 0.499 13 G N 1.717 110.516 108.800 -0.001 0.000 2.225 13 G HA2 -0.135 3.574 3.960 -0.419 0.000 0.254 13 G HA3 -0.135 3.574 3.960 -0.419 0.000 0.254 13 G C 0.275 175.174 174.900 -0.001 0.000 0.988 13 G CA 0.024 45.123 45.100 -0.001 0.000 0.625 13 G HN 1.171 nan 8.290 nan 0.000 0.527 14 G N -0.593 108.206 108.800 -0.001 0.000 3.015 14 G HA2 0.602 4.310 3.960 -0.419 0.000 0.281 14 G HA3 0.602 4.310 3.960 -0.419 0.000 0.281 14 G C -0.029 174.871 174.900 -0.001 0.000 1.386 14 G CA 0.631 45.730 45.100 -0.001 0.000 0.959 14 G HN 0.517 nan 8.290 nan 0.000 0.522 15 D N -1.729 118.670 120.400 -0.001 0.000 2.388 15 D HA 0.222 4.610 4.640 -0.419 0.000 0.221 15 D C 1.484 177.784 176.300 -0.001 0.000 1.133 15 D CA 0.385 54.384 54.000 -0.002 0.000 0.831 15 D CB -0.220 40.579 40.800 -0.002 0.000 0.962 15 D HN 1.257 nan 8.370 nan 0.000 0.502 16 G N 0.313 109.112 108.800 -0.001 0.000 2.296 16 G HA2 -0.129 3.580 3.960 -0.419 0.000 0.282 16 G HA3 -0.129 3.580 3.960 -0.419 0.000 0.282 16 G C 1.161 176.061 174.900 -0.001 0.000 1.014 16 G CA 0.529 45.628 45.100 -0.001 0.000 0.812 16 G HN 1.415 nan 8.290 nan 0.000 0.508 17 G N -2.173 106.627 108.800 -0.001 0.000 2.132 17 G HA2 0.115 3.824 3.960 -0.419 0.000 0.234 17 G HA3 0.115 3.824 3.960 -0.419 0.000 0.234 17 G C 1.418 176.317 174.900 -0.000 0.000 0.989 17 G CA 1.126 46.226 45.100 -0.000 0.000 0.676 17 G HN 1.984 nan 8.290 nan 0.000 0.522 18 A N -0.972 121.848 122.820 -0.001 0.000 1.933 18 A HA 0.400 4.468 4.320 -0.419 0.000 0.218 18 A C 1.403 178.986 177.584 -0.002 0.000 1.175 18 A CA 2.358 54.394 52.037 -0.001 0.000 0.628 18 A CB 0.002 19.001 19.000 -0.002 0.000 0.814 18 A HN 1.140 nan 8.150 nan 0.000 0.444 19 T N -0.493 114.061 114.554 -0.001 0.000 2.921 19 T HA 0.389 4.488 4.350 -0.419 0.000 0.297 19 T C -0.605 174.095 174.700 0.000 0.000 1.013 19 T CA -0.705 61.394 62.100 -0.002 0.000 0.990 19 T CB 1.903 70.769 68.868 -0.003 0.000 1.023 19 T HN 0.336 nan 8.240 nan 0.000 0.447 20 K N 3.529 123.930 120.400 0.002 0.000 2.412 20 K HA 0.126 4.195 4.320 -0.419 0.000 0.284 20 K C 0.582 177.185 176.600 0.005 0.000 1.046 20 K CA -0.472 55.817 56.287 0.004 0.000 0.999 20 K CB 0.420 32.924 32.500 0.007 0.000 0.941 20 K HN 0.619 nan 8.250 nan 0.000 0.474 21 K N 3.567 123.971 120.400 0.007 0.000 2.258 21 K HA 0.085 4.153 4.320 -0.419 0.000 0.264 21 K C -0.687 175.922 176.600 0.015 0.000 1.007 21 K CA -0.211 56.081 56.287 0.007 0.000 0.941 21 K CB 0.770 33.274 32.500 0.007 0.000 0.966 21 K HN 0.329 nan 8.250 nan 0.000 0.480 22 K N 1.369 121.777 120.400 0.014 0.000 2.185 22 K HA 0.149 4.217 4.320 -0.419 0.000 0.271 22 K C -0.414 176.215 176.600 0.047 0.000 1.013 22 K CA -0.828 55.476 56.287 0.027 0.000 0.943 22 K CB 1.401 33.904 32.500 0.003 0.000 0.998 22 K HN 0.312 nan 8.250 nan 0.000 0.468 23 V N 2.911 122.876 119.914 0.085 0.000 2.585 23 V HA -0.017 3.851 4.120 -0.419 0.000 0.296 23 V C 0.083 176.235 176.094 0.097 0.000 1.035 23 V CA -0.267 62.089 62.300 0.093 0.000 1.084 23 V CB 0.946 32.840 31.823 0.119 0.000 0.953 23 V HN 0.415 nan 8.190 nan 0.000 0.483 24 V N 6.608 126.556 119.914 0.056 0.000 2.348 24 V HA 0.274 4.143 4.120 -0.419 0.000 0.270 24 V C 0.027 176.131 176.094 0.016 0.000 1.037 24 V CA -0.306 62.015 62.300 0.035 0.000 0.872 24 V CB 1.358 33.186 31.823 0.008 0.000 1.002 24 V HN 0.621 nan 8.190 nan 0.000 0.464 25 V N 4.472 124.407 119.914 0.035 0.000 2.398 25 V HA 0.749 4.617 4.120 -0.419 0.000 0.286 25 V C 0.751 176.819 176.094 -0.043 0.000 1.026 25 V CA -0.336 61.952 62.300 -0.021 0.000 0.868 25 V CB 1.606 33.428 31.823 -0.001 0.000 0.982 25 V HN 0.871 nan 8.190 nan 0.000 0.443 26 G N 1.977 110.711 108.800 -0.111 0.000 2.417 26 G HA2 0.666 4.375 3.960 -0.419 0.000 0.334 26 G HA3 0.666 4.375 3.960 -0.419 0.000 0.334 26 G C -0.655 174.171 174.900 -0.122 0.000 1.150 26 G CA -0.370 44.662 45.100 -0.113 0.000 0.923 26 G HN 0.703 nan 8.290 nan 0.000 0.485 27 T N -0.881 113.633 114.554 -0.066 0.000 2.816 27 T HA 0.440 4.539 4.350 -0.419 0.000 0.299 27 T C -1.875 172.849 174.700 0.039 0.000 1.230 27 T CA -0.514 61.572 62.100 -0.023 0.000 1.007 27 T CB 2.092 70.962 68.868 0.003 0.000 1.289 27 T HN 0.496 nan 8.240 nan 0.000 0.508 28 D N 1.580 122.044 120.400 0.107 0.000 2.462 28 D HA 0.547 4.935 4.640 -0.419 0.000 0.249 28 D C -0.063 176.320 176.300 0.137 0.000 1.117 28 D CA -0.486 53.604 54.000 0.150 0.000 0.900 28 D CB 0.555 41.516 40.800 0.268 0.000 1.039 28 D HN 0.650 nan 8.370 nan 0.000 0.516 29 A N 3.162 126.056 122.820 0.123 0.000 3.063 29 A HA 0.543 4.611 4.320 -0.419 0.000 0.263 29 A C 0.583 178.276 177.584 0.182 0.000 1.736 29 A CA -0.007 52.117 52.037 0.146 0.000 1.408 29 A CB -0.462 18.594 19.000 0.093 0.000 1.108 29 A HN 0.613 nan 8.150 nan 0.000 0.621 30 A N 0.252 123.202 122.820 0.216 0.000 3.165 30 A HA 0.552 4.620 4.320 -0.419 0.000 0.212 30 A C -0.595 177.164 177.584 0.293 0.000 0.935 30 A CA -0.168 51.991 52.037 0.203 0.000 1.100 30 A CB -0.213 18.868 19.000 0.135 0.000 1.260 30 A HN 0.835 nan 8.150 nan 0.000 0.532 31 F N 0.668 120.673 119.950 0.091 0.000 2.514 31 F HA 0.496 4.772 4.527 -0.420 0.000 0.374 31 F C 0.563 176.445 175.800 0.137 0.000 1.532 31 F CA -0.360 57.690 58.000 0.083 0.000 1.082 31 F CB 0.253 39.292 39.000 0.065 0.000 1.610 31 F HN 0.435 nan 8.300 nan 0.000 0.531 32 A N 2.348 125.155 122.820 -0.022 0.000 2.531 32 A HA 0.283 4.352 4.320 -0.419 0.000 0.236 32 A C -1.784 175.597 177.584 -0.338 0.000 1.062 32 A CA -0.670 51.215 52.037 -0.253 0.000 0.760 32 A CB -0.193 18.375 19.000 -0.720 0.000 0.995 32 A HN 0.363 nan 8.150 nan 0.000 0.501 33 P HA 0.126 nan 4.420 nan 0.000 0.262 33 P C 0.511 177.488 177.300 -0.538 0.000 1.304 33 P CA 0.306 63.142 63.100 -0.441 0.000 0.859 33 P CB 0.063 31.426 31.700 -0.561 0.000 1.310 34 F N 1.591 121.501 119.950 -0.067 0.000 2.149 34 F HA 0.046 4.325 4.527 -0.414 0.000 0.294 34 F C 1.390 177.185 175.800 -0.008 0.000 1.095 34 F CA 0.926 58.925 58.000 -0.001 0.000 1.276 34 F CB -0.234 38.870 39.000 0.174 0.000 1.023 34 F HN -0.061 nan 8.300 nan 0.000 0.480 35 E N -0.130 120.257 120.200 0.311 0.000 2.321 35 E HA 0.389 4.487 4.350 -0.419 0.000 0.281 35 E C -1.593 175.199 176.600 0.319 0.000 0.910 35 E CA -0.791 55.719 56.400 0.183 0.000 0.770 35 E CB 1.490 31.282 29.700 0.152 0.000 1.225 35 E HN 0.366 nan 8.360 nan 0.000 0.417 36 Y N -0.887 119.431 120.300 0.030 0.000 2.725 36 Y HA 0.663 4.961 4.550 -0.421 0.000 0.333 36 Y C -1.190 174.737 175.900 0.045 0.000 1.242 36 Y CA -1.568 56.561 58.100 0.049 0.000 1.059 36 Y CB 1.060 39.544 38.460 0.040 0.000 1.306 36 Y HN 0.270 nan 8.280 nan 0.000 0.454 37 M N 2.341 122.049 119.600 0.180 0.000 2.300 37 M HA 0.426 4.655 4.480 -0.419 0.000 0.348 37 M C -1.151 175.210 176.300 0.101 0.000 1.151 37 M CA -0.310 55.029 55.300 0.065 0.000 1.046 37 M CB 1.279 33.928 32.600 0.082 0.000 1.647 37 M HN 0.864 nan 8.290 nan 0.000 0.451 38 Q N 2.486 122.294 119.800 0.012 0.000 2.309 38 Q HA 0.243 4.331 4.340 -0.419 0.000 0.254 38 Q C -0.818 175.194 176.000 0.020 0.000 0.938 38 Q CA -0.324 55.506 55.803 0.046 0.000 0.789 38 Q CB 1.109 29.859 28.738 0.020 0.000 1.313 38 Q HN 0.632 nan 8.270 nan 0.000 0.438 39 K N 2.161 122.580 120.400 0.032 0.000 3.077 39 K HA -0.262 3.807 4.320 -0.419 0.000 0.264 39 K C 0.456 177.062 176.600 0.010 0.000 1.008 39 K CA 0.999 57.297 56.287 0.019 0.000 0.740 39 K CB -1.784 30.724 32.500 0.013 0.000 1.273 39 K HN 1.188 nan 8.250 nan 0.000 0.477 40 G N -0.421 108.386 108.800 0.013 0.000 2.168 40 G HA2 -0.323 3.385 3.960 -0.419 0.000 0.263 40 G HA3 -0.323 3.385 3.960 -0.419 0.000 0.263 40 G C -0.037 174.861 174.900 -0.003 0.000 0.977 40 G CA 0.965 46.070 45.100 0.008 0.000 0.659 40 G HN 0.275 nan 8.290 nan 0.000 0.533 41 K N -0.049 120.344 120.400 -0.013 0.000 2.208 41 K HA 0.660 4.728 4.320 -0.419 0.000 0.247 41 K C 0.442 177.011 176.600 -0.051 0.000 0.953 41 K CA -1.092 55.178 56.287 -0.027 0.000 0.837 41 K CB 1.729 34.211 32.500 -0.030 0.000 1.131 41 K HN 0.219 nan 8.250 nan 0.000 0.431 42 I N 2.259 122.799 120.570 -0.051 0.000 2.371 42 I HA 0.145 4.063 4.170 -0.419 0.000 0.290 42 I C 0.492 176.530 176.117 -0.131 0.000 1.028 42 I CA -0.700 60.554 61.300 -0.078 0.000 1.345 42 I CB 0.797 38.778 38.000 -0.033 0.000 1.407 42 I HN 0.255 nan 8.210 nan 0.000 0.501 43 V N 2.798 122.543 119.914 -0.282 0.000 3.141 43 V HA 1.119 4.988 4.120 -0.419 0.000 0.312 43 V C -0.035 175.772 176.094 -0.479 0.000 1.157 43 V CA -0.350 61.763 62.300 -0.312 0.000 1.041 43 V CB 1.490 33.122 31.823 -0.319 0.000 1.071 43 V HN 1.064 nan 8.190 nan 0.000 0.441 44 G N 0.027 108.555 108.800 -0.453 0.000 2.361 44 G HA2 0.110 3.818 3.960 -0.419 0.000 0.331 44 G HA3 0.110 3.818 3.960 -0.419 0.000 0.331 44 G C -0.589 173.622 174.900 -1.149 0.000 1.324 44 G CA -0.020 44.451 45.100 -1.048 0.000 0.984 44 G HN 1.620 nan 8.290 nan 0.000 0.586 45 F N 0.548 119.535 119.950 -1.604 0.000 2.102 45 F HA 0.004 4.275 4.527 -0.427 0.000 0.298 45 F C 2.205 177.830 175.800 -0.291 0.000 1.105 45 F CA 2.651 60.035 58.000 -1.027 0.000 1.239 45 F CB 0.066 38.675 39.000 -0.651 0.000 0.991 45 F HN 0.401 nan 8.300 nan 0.000 0.474 46 D N 0.173 120.593 120.400 0.033 0.000 2.144 46 D HA -0.158 4.230 4.640 -0.419 0.000 0.199 46 D C 2.514 178.709 176.300 -0.174 0.000 0.984 46 D CA 1.543 55.532 54.000 -0.019 0.000 0.834 46 D CB -0.482 40.407 40.800 0.148 0.000 0.955 46 D HN 0.257 nan 8.370 nan 0.000 0.465 47 V N 1.326 121.145 119.914 -0.158 0.000 2.295 47 V HA -0.218 3.650 4.120 -0.419 0.000 0.246 47 V C 1.864 177.897 176.094 -0.101 0.000 1.049 47 V CA 1.743 63.980 62.300 -0.104 0.000 1.024 47 V CB -0.397 31.377 31.823 -0.083 0.000 0.648 47 V HN 0.064 nan 8.190 nan 0.000 0.447 48 D N -0.133 120.191 120.400 -0.127 0.000 2.117 48 D HA -0.133 4.256 4.640 -0.419 0.000 0.197 48 D C 1.926 178.123 176.300 -0.172 0.000 0.987 48 D CA 1.082 55.038 54.000 -0.074 0.000 0.829 48 D CB -0.337 40.496 40.800 0.055 0.000 0.961 48 D HN 0.340 nan 8.370 nan 0.000 0.460 49 L N 0.480 121.487 121.223 -0.360 0.000 2.056 49 L HA -0.065 4.024 4.340 -0.419 0.000 0.207 49 L C 2.082 178.807 176.870 -0.242 0.000 1.078 49 L CA 1.215 55.841 54.840 -0.356 0.000 0.749 49 L CB -0.715 40.998 42.059 -0.575 0.000 0.901 49 L HN 0.005 nan 8.230 nan 0.000 0.433 50 L N -0.199 120.866 121.223 -0.263 0.000 2.012 50 L HA -0.254 3.834 4.340 -0.419 0.000 0.210 50 L C 2.150 178.841 176.870 -0.299 0.000 1.073 50 L CA 2.355 57.020 54.840 -0.292 0.000 0.748 50 L CB -0.897 40.980 42.059 -0.304 0.000 0.891 50 L HN 0.470 nan 8.230 nan 0.000 0.431 51 D N -0.885 119.428 120.400 -0.146 0.000 2.117 51 D HA -0.170 4.218 4.640 -0.419 0.000 0.197 51 D C 2.128 178.426 176.300 -0.003 0.000 0.987 51 D CA 1.393 55.399 54.000 0.011 0.000 0.829 51 D CB -0.053 40.821 40.800 0.122 0.000 0.961 51 D HN 0.463 nan 8.370 nan 0.000 0.460 52 A N -0.236 122.568 122.820 -0.027 0.000 1.902 52 A HA -0.110 3.959 4.320 -0.419 0.000 0.217 52 A C 2.496 180.073 177.584 -0.011 0.000 1.181 52 A CA 1.518 53.554 52.037 -0.001 0.000 0.623 52 A CB -0.827 18.177 19.000 0.008 0.000 0.818 52 A HN 0.211 nan 8.150 nan 0.000 0.443 53 V N -0.029 119.853 119.914 -0.054 0.000 2.261 53 V HA -0.279 3.590 4.120 -0.419 0.000 0.246 53 V C 2.687 178.750 176.094 -0.051 0.000 1.047 53 V CA 2.080 64.353 62.300 -0.044 0.000 1.015 53 V CB -0.620 31.162 31.823 -0.069 0.000 0.642 53 V HN 0.505 nan 8.190 nan 0.000 0.446 54 M N -0.519 119.004 119.600 -0.128 0.000 2.229 54 M HA -0.133 4.095 4.480 -0.419 0.000 0.264 54 M C 2.083 178.396 176.300 0.022 0.000 1.063 54 M CA 1.566 56.807 55.300 -0.098 0.000 1.114 54 M CB -1.195 31.219 32.600 -0.309 0.000 1.387 54 M HN 0.319 nan 8.290 nan 0.000 0.420 55 K N 0.097 120.523 120.400 0.044 0.000 2.057 55 K HA -0.020 4.049 4.320 -0.419 0.000 0.206 55 K C 2.093 178.719 176.600 0.044 0.000 1.050 55 K CA 1.366 57.692 56.287 0.066 0.000 0.935 55 K CB -0.202 32.340 32.500 0.070 0.000 0.715 55 K HN 0.285 nan 8.250 nan 0.000 0.439 56 A N 1.279 124.118 122.820 0.032 0.000 1.972 56 A HA -0.092 3.977 4.320 -0.419 0.000 0.219 56 A C 2.223 179.823 177.584 0.027 0.000 1.169 56 A CA 1.786 53.841 52.037 0.031 0.000 0.635 56 A CB -0.475 18.544 19.000 0.033 0.000 0.810 56 A HN 0.335 nan 8.150 nan 0.000 0.446 57 A N -1.602 121.232 122.820 0.023 0.000 2.169 57 A HA 0.394 4.463 4.320 -0.419 0.000 0.212 57 A C 1.806 179.406 177.584 0.027 0.000 1.153 57 A CA 1.196 53.245 52.037 0.021 0.000 0.756 57 A CB -0.967 18.043 19.000 0.016 0.000 0.813 57 A HN 1.896 nan 8.150 nan 0.000 0.471 58 G N -0.857 107.965 108.800 0.036 0.000 2.246 58 G HA2 -0.207 3.502 3.960 -0.419 0.000 0.273 58 G HA3 -0.207 3.502 3.960 -0.419 0.000 0.273 58 G C -0.154 174.776 174.900 0.050 0.000 1.055 58 G CA 0.477 45.601 45.100 0.041 0.000 0.851 58 G HN 0.508 nan 8.290 nan 0.000 0.500 59 L N 0.479 121.744 121.223 0.070 0.000 2.319 59 L HA 0.402 4.490 4.340 -0.419 0.000 0.281 59 L C -0.385 176.580 176.870 0.158 0.000 1.005 59 L CA -1.165 53.727 54.840 0.088 0.000 0.828 59 L CB 1.373 43.475 42.059 0.072 0.000 1.227 59 L HN -0.046 nan 8.230 nan 0.000 0.415 60 D N 2.554 123.025 120.400 0.119 0.000 2.382 60 D HA 0.336 4.725 4.640 -0.419 0.000 0.245 60 D C -0.737 175.664 176.300 0.167 0.000 1.120 60 D CA 0.685 54.750 54.000 0.109 0.000 0.890 60 D CB 0.825 41.642 40.800 0.029 0.000 1.201 60 D HN 0.347 nan 8.370 nan 0.000 0.433 61 Y N -1.924 118.373 120.300 -0.004 0.000 2.638 61 Y HA 0.596 4.921 4.550 -0.375 0.000 0.335 61 Y C -1.197 174.695 175.900 -0.014 0.000 1.155 61 Y CA -1.114 56.981 58.100 -0.008 0.000 1.046 61 Y CB 1.276 39.732 38.460 -0.007 0.000 1.303 61 Y HN 0.156 nan 8.280 nan 0.000 0.460 62 E N 2.147 122.349 120.200 0.004 0.000 2.234 62 E HA 0.432 4.530 4.350 -0.419 0.000 0.266 62 E C -1.939 174.722 176.600 0.102 0.000 0.877 62 E CA -1.105 55.254 56.400 -0.069 0.000 0.758 62 E CB 2.926 32.601 29.700 -0.042 0.000 1.170 62 E HN 0.627 nan 8.360 nan 0.000 0.415 63 L N 3.176 124.448 121.223 0.081 0.000 2.264 63 L HA 0.380 4.468 4.340 -0.419 0.000 0.289 63 L C -1.119 175.771 176.870 0.033 0.000 1.044 63 L CA -0.314 54.593 54.840 0.110 0.000 0.807 63 L CB 0.495 42.646 42.059 0.154 0.000 1.192 63 L HN 0.290 nan 8.230 nan 0.000 0.425 64 K N 3.112 123.522 120.400 0.017 0.000 2.292 64 K HA 0.379 4.447 4.320 -0.419 0.000 0.257 64 K C -0.490 176.111 176.600 0.002 0.000 0.940 64 K CA -0.413 55.875 56.287 0.002 0.000 0.811 64 K CB 1.087 33.583 32.500 -0.007 0.000 1.120 64 K HN 0.451 nan 8.250 nan 0.000 0.428 65 N N 3.737 122.443 118.700 0.011 0.000 2.739 65 N HA 0.051 4.540 4.740 -0.419 0.000 0.266 65 N C -0.026 175.498 175.510 0.023 0.000 1.168 65 N CA 0.165 53.229 53.050 0.023 0.000 1.055 65 N CB -0.038 38.468 38.487 0.032 0.000 1.393 65 N HN 0.740 nan 8.380 nan 0.000 0.514 66 I N 0.951 121.529 120.570 0.013 0.000 3.783 66 I HA 0.278 4.196 4.170 -0.419 0.000 0.310 66 I C 0.772 176.908 176.117 0.032 0.000 1.274 66 I CA 0.455 61.760 61.300 0.008 0.000 1.294 66 I CB -0.357 37.629 38.000 -0.023 0.000 1.051 66 I HN 0.584 nan 8.210 nan 0.000 0.435 67 G N 0.202 109.039 108.800 0.062 0.000 2.712 67 G HA2 -0.310 3.399 3.960 -0.419 0.000 0.683 67 G HA3 -0.310 3.399 3.960 -0.419 0.000 0.683 67 G C -0.113 174.886 174.900 0.166 0.000 1.320 67 G CA -0.007 45.166 45.100 0.122 0.000 0.847 67 G HN 0.375 nan 8.290 nan 0.000 0.553 68 W N -0.116 121.198 121.300 0.025 0.000 2.519 68 W HA -0.008 4.396 4.660 -0.426 0.000 0.313 68 W C 1.895 178.511 176.519 0.163 0.000 1.156 68 W CA 2.156 59.540 57.345 0.065 0.000 1.394 68 W CB -0.124 29.350 29.460 0.024 0.000 1.154 68 W HN 0.658 nan 8.180 nan 0.000 0.498 69 D N 0.377 120.860 120.400 0.138 0.000 2.117 69 D HA -0.152 4.236 4.640 -0.419 0.000 0.197 69 D C -0.568 175.744 176.300 0.019 0.000 0.987 69 D CA 1.581 55.597 54.000 0.026 0.000 0.829 69 D CB -1.755 39.093 40.800 0.080 0.000 0.961 69 D HN 0.168 nan 8.370 nan 0.000 0.460 70 P HA -0.117 nan 4.420 nan 0.000 0.216 70 P C 1.769 179.030 177.300 -0.065 0.000 1.150 70 P CA 0.573 63.671 63.100 -0.004 0.000 0.837 70 P CB -0.041 31.663 31.700 0.008 0.000 0.786 71 L N -1.426 119.719 121.223 -0.130 0.000 2.012 71 L HA -0.142 3.946 4.340 -0.419 0.000 0.210 71 L C 2.128 178.729 176.870 -0.448 0.000 1.073 71 L CA 1.925 56.579 54.840 -0.310 0.000 0.748 71 L CB -1.436 40.359 42.059 -0.439 0.000 0.891 71 L HN -0.154 nan 8.230 nan 0.000 0.431 72 F N -0.058 119.651 119.950 -0.401 0.000 2.146 72 F HA -0.121 4.169 4.527 -0.394 0.000 0.298 72 F C 2.542 178.275 175.800 -0.111 0.000 1.096 72 F CA 1.379 59.169 58.000 -0.350 0.000 1.275 72 F CB -1.077 37.686 39.000 -0.394 0.000 1.008 72 F HN 0.205 nan 8.300 nan 0.000 0.480 73 A N -0.737 122.124 122.820 0.069 0.000 1.908 73 A HA -0.186 3.883 4.320 -0.419 0.000 0.218 73 A C 2.343 179.939 177.584 0.020 0.000 1.181 73 A CA 2.201 54.270 52.037 0.054 0.000 0.627 73 A CB -1.027 17.989 19.000 0.028 0.000 0.818 73 A HN 0.321 nan 8.150 nan 0.000 0.445 74 S N -0.502 115.177 115.700 -0.035 0.000 2.436 74 S HA 0.044 4.262 4.470 -0.419 0.000 0.228 74 S C 1.744 176.313 174.600 -0.052 0.000 1.014 74 S CA 0.921 59.092 58.200 -0.047 0.000 0.950 74 S CB -0.341 62.816 63.200 -0.071 0.000 0.784 74 S HN 0.495 nan 8.310 nan 0.000 0.504 75 L N 1.449 122.616 121.223 -0.092 0.000 2.046 75 L HA -0.175 3.914 4.340 -0.419 0.000 0.208 75 L C 2.725 179.654 176.870 0.098 0.000 1.077 75 L CA 1.274 56.086 54.840 -0.048 0.000 0.747 75 L CB -0.545 41.385 42.059 -0.215 0.000 0.896 75 L HN 0.328 nan 8.230 nan 0.000 0.432 76 Q N -0.392 119.505 119.800 0.161 0.000 2.096 76 Q HA -0.206 3.883 4.340 -0.419 0.000 0.204 76 Q C 2.362 178.385 176.000 0.038 0.000 0.982 76 Q CA 2.017 57.884 55.803 0.106 0.000 0.850 76 Q CB -0.208 28.587 28.738 0.095 0.000 0.901 76 Q HN 0.617 nan 8.270 nan 0.000 0.422 77 S N -0.276 115.440 115.700 0.027 0.000 2.522 77 S HA -0.000 4.218 4.470 -0.419 0.000 0.227 77 S C 0.574 175.178 174.600 0.006 0.000 0.986 77 S CA 0.438 58.644 58.200 0.010 0.000 0.929 77 S CB 0.080 63.283 63.200 0.005 0.000 0.769 77 S HN 0.310 nan 8.310 nan 0.000 0.529 78 K N -0.036 120.370 120.400 0.009 0.000 3.407 78 K HA -0.259 3.809 4.320 -0.419 0.000 0.312 78 K C 0.839 177.437 176.600 -0.004 0.000 1.302 78 K CA 1.090 57.381 56.287 0.006 0.000 0.931 78 K CB -1.780 30.726 32.500 0.010 0.000 1.257 78 K HN 0.661 nan 8.250 nan 0.000 0.454 79 E N 1.141 121.335 120.200 -0.010 0.000 2.153 79 E HA -0.093 4.005 4.350 -0.419 0.000 0.194 79 E C -0.009 176.578 176.600 -0.022 0.000 0.988 79 E CA 0.955 57.346 56.400 -0.014 0.000 0.811 79 E CB 0.382 30.073 29.700 -0.014 0.000 0.746 79 E HN 0.188 nan 8.360 nan 0.000 0.466 80 V N 1.704 121.594 119.914 -0.040 0.000 2.435 80 V HA 0.059 3.927 4.120 -0.419 0.000 0.290 80 V C 0.116 176.181 176.094 -0.049 0.000 1.030 80 V CA -0.485 61.780 62.300 -0.058 0.000 0.881 80 V CB 1.752 33.512 31.823 -0.105 0.000 0.983 80 V HN 0.131 nan 8.190 nan 0.000 0.445 81 D N 3.317 123.702 120.400 -0.025 0.000 2.305 81 D HA 0.155 4.543 4.640 -0.419 0.000 0.206 81 D C 0.316 176.638 176.300 0.036 0.000 0.974 81 D CA 0.889 54.902 54.000 0.022 0.000 0.871 81 D CB 0.860 41.690 40.800 0.049 0.000 0.947 81 D HN 0.461 nan 8.370 nan 0.000 0.516 82 M N -0.347 119.203 119.600 -0.084 0.000 2.562 82 M HA 0.453 4.682 4.480 -0.419 0.000 0.281 82 M C -1.921 174.176 176.300 -0.338 0.000 1.195 82 M CA -0.486 54.668 55.300 -0.244 0.000 0.888 82 M CB 2.566 35.092 32.600 -0.123 0.000 1.731 82 M HN -0.082 nan 8.290 nan 0.000 0.493 83 G N 2.929 111.428 108.800 -0.501 0.000 2.571 83 G HA2 0.759 4.467 3.960 -0.419 0.000 0.304 83 G HA3 0.759 4.467 3.960 -0.419 0.000 0.304 83 G C -2.230 172.460 174.900 -0.350 0.000 1.314 83 G CA -0.589 44.257 45.100 -0.423 0.000 0.975 83 G HN 0.815 nan 8.290 nan 0.000 0.485 84 I N 1.002 121.439 120.570 -0.222 0.000 2.512 84 I HA 0.616 4.535 4.170 -0.419 0.000 0.287 84 I C -0.188 175.899 176.117 -0.049 0.000 1.069 84 I CA -0.590 60.640 61.300 -0.116 0.000 1.056 84 I CB 2.261 40.182 38.000 -0.132 0.000 1.229 84 I HN 0.479 nan 8.210 nan 0.000 0.429 85 S N 4.510 120.206 115.700 -0.007 0.000 2.779 85 S HA 0.287 4.505 4.470 -0.419 0.000 0.235 85 S C 0.419 174.935 174.600 -0.140 0.000 0.764 85 S CA 0.322 58.526 58.200 0.008 0.000 1.050 85 S CB -0.025 63.223 63.200 0.080 0.000 1.485 85 S HN 1.201 nan 8.310 nan 0.000 0.485 86 G N 2.221 110.856 108.800 -0.274 0.000 2.323 86 G HA2 -0.248 3.461 3.960 -0.419 0.000 0.292 86 G HA3 -0.248 3.461 3.960 -0.419 0.000 0.292 86 G C -0.098 174.143 174.900 -1.099 0.000 1.040 86 G CA 0.559 45.028 45.100 -1.053 0.000 0.942 86 G HN 0.655 nan 8.290 nan 0.000 0.506 87 I N 1.204 121.505 120.570 -0.449 0.000 2.352 87 I HA 0.191 4.110 4.170 -0.419 0.000 0.290 87 I C 1.006 177.147 176.117 0.039 0.000 1.036 87 I CA -0.408 60.885 61.300 -0.011 0.000 1.336 87 I CB 1.056 39.188 38.000 0.219 0.000 1.407 87 I HN 0.026 nan 8.210 nan 0.000 0.497 88 T N 7.332 121.950 114.554 0.107 0.000 2.870 88 T HA 0.297 4.396 4.350 -0.419 0.000 0.300 88 T C 0.350 175.005 174.700 -0.075 0.000 0.989 88 T CA -0.156 62.028 62.100 0.140 0.000 1.139 88 T CB 0.196 69.149 68.868 0.143 0.000 0.920 88 T HN 0.268 nan 8.240 nan 0.000 0.537 89 I N 4.334 124.734 120.570 -0.284 0.000 2.517 89 I HA 0.215 4.133 4.170 -0.419 0.000 0.285 89 I C 1.109 177.034 176.117 -0.320 0.000 1.106 89 I CA 0.023 60.857 61.300 -0.777 0.000 1.402 89 I CB 0.263 37.899 38.000 -0.606 0.000 1.399 89 I HN 0.687 nan 8.210 nan 0.000 0.535 90 T N 0.176 114.580 114.554 -0.251 0.000 2.906 90 T HA 0.300 4.398 4.350 -0.419 0.000 0.295 90 T C 0.438 175.163 174.700 0.042 0.000 1.061 90 T CA -0.869 61.213 62.100 -0.029 0.000 1.000 90 T CB 2.031 70.928 68.868 0.048 0.000 1.103 90 T HN 0.404 nan 8.240 nan 0.000 0.486 91 D N 0.654 121.083 120.400 0.049 0.000 2.123 91 D HA -0.103 4.285 4.640 -0.419 0.000 0.196 91 D C 1.672 178.031 176.300 0.098 0.000 0.992 91 D CA 1.447 55.489 54.000 0.070 0.000 0.833 91 D CB 0.019 40.847 40.800 0.047 0.000 0.954 91 D HN 0.869 nan 8.370 nan 0.000 0.455 92 E N 0.388 120.644 120.200 0.094 0.000 2.072 92 E HA -0.132 3.966 4.350 -0.419 0.000 0.191 92 E C 2.083 178.775 176.600 0.153 0.000 0.985 92 E CA 0.642 57.099 56.400 0.095 0.000 0.801 92 E CB 0.189 29.931 29.700 0.071 0.000 0.750 92 E HN 0.129 nan 8.360 nan 0.000 0.452 93 R N 0.300 120.949 120.500 0.248 0.000 2.096 93 R HA -0.086 4.002 4.340 -0.419 0.000 0.235 93 R C 2.295 178.886 176.300 0.484 0.000 1.127 93 R CA 1.398 57.769 56.100 0.451 0.000 0.968 93 R CB -0.059 30.633 30.300 0.653 0.000 0.861 93 R HN 0.036 nan 8.270 nan 0.000 0.440 94 K N 0.556 121.213 120.400 0.428 0.000 2.281 94 K HA -0.186 3.883 4.320 -0.419 0.000 0.203 94 K C 1.971 178.673 176.600 0.169 0.000 1.046 94 K CA 1.178 57.673 56.287 0.346 0.000 0.938 94 K CB 0.025 32.680 32.500 0.259 0.000 0.737 94 K HN 0.289 nan 8.250 nan 0.000 0.458 95 Q N -0.547 119.318 119.800 0.107 0.000 2.291 95 Q HA -0.044 4.044 4.340 -0.419 0.000 0.205 95 Q C 1.392 177.355 176.000 -0.061 0.000 0.970 95 Q CA 1.123 56.941 55.803 0.024 0.000 0.876 95 Q CB 0.325 29.073 28.738 0.016 0.000 0.935 95 Q HN 0.154 nan 8.270 nan 0.000 0.455 96 S N -1.403 114.208 115.700 -0.149 0.000 2.554 96 S HA 0.169 4.388 4.470 -0.419 0.000 0.227 96 S C -0.567 173.634 174.600 -0.665 0.000 1.050 96 S CA -0.113 57.796 58.200 -0.486 0.000 0.927 96 S CB 0.498 63.239 63.200 -0.766 0.000 0.859 96 S HN 0.179 nan 8.310 nan 0.000 0.494 97 Y N 1.074 121.380 120.300 0.010 0.000 2.638 97 Y HA 0.578 4.883 4.550 -0.408 0.000 0.339 97 Y C -0.675 175.176 175.900 -0.082 0.000 1.084 97 Y CA -1.632 56.410 58.100 -0.097 0.000 1.068 97 Y CB 0.844 39.145 38.460 -0.265 0.000 1.294 97 Y HN -0.121 nan 8.280 nan 0.000 0.480 98 D N 0.312 120.758 120.400 0.078 0.000 2.272 98 D HA 0.500 4.889 4.640 -0.419 0.000 0.247 98 D C -1.296 174.996 176.300 -0.014 0.000 0.990 98 D CA -0.127 53.945 54.000 0.121 0.000 0.931 98 D CB 1.517 42.415 40.800 0.164 0.000 1.195 98 D HN 0.219 nan 8.370 nan 0.000 0.477 99 F N -0.006 120.124 119.950 0.301 0.000 2.577 99 F HA 0.257 4.522 4.527 -0.437 0.000 0.318 99 F C 1.009 177.020 175.800 0.352 0.000 1.065 99 F CA -0.856 57.319 58.000 0.292 0.000 0.929 99 F CB 1.551 40.668 39.000 0.196 0.000 1.237 99 F HN 0.149 nan 8.300 nan 0.000 0.468 100 S N 0.340 116.411 115.700 0.619 0.000 2.596 100 S HA 0.176 4.395 4.470 -0.419 0.000 0.260 100 S C -0.327 174.485 174.600 0.353 0.000 1.336 100 S CA -1.055 57.432 58.200 0.479 0.000 0.993 100 S CB 0.417 63.899 63.200 0.469 0.000 0.923 100 S HN 0.512 nan 8.310 nan 0.000 0.567 101 D N 2.711 123.262 120.400 0.251 0.000 2.419 101 D HA 0.203 4.591 4.640 -0.419 0.000 0.236 101 D C -2.014 174.427 176.300 0.234 0.000 1.165 101 D CA -0.608 53.501 54.000 0.181 0.000 0.882 101 D CB -0.002 40.872 40.800 0.123 0.000 1.201 101 D HN 0.438 nan 8.370 nan 0.000 0.443 102 P HA -0.002 nan 4.420 nan 0.000 0.271 102 P C -0.369 177.101 177.300 0.283 0.000 1.218 102 P CA 0.061 63.270 63.100 0.182 0.000 0.780 102 P CB 0.215 31.955 31.700 0.066 0.000 0.901 103 Y N 0.187 120.693 120.300 0.343 0.000 2.563 103 Y HA 0.648 4.940 4.550 -0.430 0.000 0.250 103 Y C -0.793 175.507 175.900 0.667 0.000 1.126 103 Y CA -0.929 57.443 58.100 0.454 0.000 1.231 103 Y CB 0.325 39.111 38.460 0.544 0.000 1.288 103 Y HN 0.132 nan 8.280 nan 0.000 0.537 104 F N 1.019 120.953 119.950 -0.027 0.000 2.703 104 F HA 0.454 4.728 4.527 -0.423 0.000 0.308 104 F C -1.399 174.194 175.800 -0.345 0.000 1.126 104 F CA -1.248 56.677 58.000 -0.126 0.000 0.959 104 F CB 1.722 40.532 39.000 -0.317 0.000 1.297 104 F HN -0.014 nan 8.300 nan 0.000 0.441 105 E N 2.527 122.384 120.200 -0.570 0.000 2.238 105 E HA 0.850 4.948 4.350 -0.419 0.000 0.267 105 E C -1.665 174.603 176.600 -0.554 0.000 0.887 105 E CA -0.756 55.272 56.400 -0.622 0.000 0.769 105 E CB 2.066 31.439 29.700 -0.545 0.000 1.187 105 E HN 0.844 nan 8.360 nan 0.000 0.416 106 A N 2.272 124.783 122.820 -0.514 0.000 2.588 106 A HA 0.753 4.822 4.320 -0.419 0.000 0.290 106 A C -1.016 176.435 177.584 -0.222 0.000 1.136 106 A CA -0.482 51.379 52.037 -0.293 0.000 0.681 106 A CB 2.095 20.928 19.000 -0.278 0.000 1.282 106 A HN 0.493 nan 8.150 nan 0.000 0.421 107 T N -0.490 113.992 114.554 -0.120 0.000 2.868 107 T HA 0.502 4.600 4.350 -0.419 0.000 0.306 107 T C -1.446 173.177 174.700 -0.129 0.000 1.224 107 T CA -0.476 61.565 62.100 -0.099 0.000 1.012 107 T CB 1.421 70.251 68.868 -0.064 0.000 1.221 107 T HN 0.614 nan 8.240 nan 0.000 0.499 108 Q N 1.453 121.116 119.800 -0.228 0.000 2.373 108 Q HA 0.516 4.605 4.340 -0.419 0.000 0.255 108 Q C 0.212 175.770 176.000 -0.736 0.000 0.980 108 Q CA -0.254 55.247 55.803 -0.503 0.000 0.882 108 Q CB 1.260 29.569 28.738 -0.716 0.000 1.249 108 Q HN 0.694 nan 8.270 nan 0.000 0.438 109 V N -1.683 117.885 119.914 -0.577 0.000 3.181 109 V HA 0.650 4.518 4.120 -0.419 0.000 0.308 109 V C -0.564 175.369 176.094 -0.269 0.000 1.214 109 V CA -1.160 60.919 62.300 -0.368 0.000 1.053 109 V CB 1.981 33.722 31.823 -0.138 0.000 1.069 109 V HN 0.623 nan 8.190 nan 0.000 0.441 110 I N 2.312 122.842 120.570 -0.066 0.000 2.339 110 I HA 0.466 4.384 4.170 -0.419 0.000 0.290 110 I C -0.768 175.353 176.117 0.006 0.000 0.994 110 I CA -0.513 60.794 61.300 0.012 0.000 1.191 110 I CB 1.557 39.629 38.000 0.120 0.000 1.343 110 I HN 0.513 nan 8.210 nan 0.000 0.458 111 L N 9.498 130.714 121.223 -0.012 0.000 2.264 111 L HA 0.636 4.725 4.340 -0.419 0.000 0.289 111 L C -0.254 176.616 176.870 0.000 0.000 1.044 111 L CA -0.175 54.656 54.840 -0.015 0.000 0.807 111 L CB 1.187 43.214 42.059 -0.054 0.000 1.192 111 L HN 0.462 nan 8.230 nan 0.000 0.425 112 V N 1.514 121.436 119.914 0.013 0.000 3.102 112 V HA 0.616 4.484 4.120 -0.419 0.000 0.312 112 V C -0.180 175.926 176.094 0.019 0.000 1.135 112 V CA -1.325 60.986 62.300 0.019 0.000 1.022 112 V CB 1.570 33.413 31.823 0.033 0.000 1.056 112 V HN 0.644 nan 8.190 nan 0.000 0.436 113 K N 0.875 121.286 120.400 0.018 0.000 2.355 113 K HA 0.178 4.246 4.320 -0.419 0.000 0.270 113 K C 1.143 177.757 176.600 0.023 0.000 1.003 113 K CA 0.044 56.344 56.287 0.021 0.000 0.957 113 K CB 0.548 33.058 32.500 0.017 0.000 0.939 113 K HN 0.751 nan 8.250 nan 0.000 0.482 114 Q N 0.710 120.523 119.800 0.023 0.000 2.248 114 Q HA -0.159 3.930 4.340 -0.419 0.000 0.208 114 Q C 1.724 177.734 176.000 0.018 0.000 0.984 114 Q CA 1.555 57.370 55.803 0.020 0.000 0.875 114 Q CB -0.115 28.634 28.738 0.017 0.000 0.910 114 Q HN 0.893 nan 8.270 nan 0.000 0.433 115 G N 0.442 109.252 108.800 0.017 0.000 2.920 115 G HA2 -0.072 3.636 3.960 -0.419 0.000 0.208 115 G HA3 -0.072 3.636 3.960 -0.419 0.000 0.208 115 G C 0.438 175.349 174.900 0.017 0.000 1.159 115 G CA -0.095 45.014 45.100 0.015 0.000 0.784 115 G HN 0.188 nan 8.290 nan 0.000 0.535 116 S N 1.275 116.987 115.700 0.021 0.000 2.549 116 S HA 0.245 4.463 4.470 -0.419 0.000 0.286 116 S C -0.389 174.227 174.600 0.025 0.000 1.314 116 S CA -0.844 57.370 58.200 0.025 0.000 1.062 116 S CB 1.367 64.585 63.200 0.030 0.000 0.865 116 S HN 0.142 nan 8.310 nan 0.000 0.498 117 P HA 0.097 nan 4.420 nan 0.000 0.249 117 P C -0.118 177.201 177.300 0.032 0.000 1.229 117 P CA 0.029 63.144 63.100 0.024 0.000 0.788 117 P CB -0.076 31.636 31.700 0.019 0.000 1.072 118 V N 1.719 121.657 119.914 0.041 0.000 2.485 118 V HA -0.004 3.865 4.120 -0.419 0.000 0.287 118 V C 1.469 177.595 176.094 0.052 0.000 1.022 118 V CA 0.823 63.156 62.300 0.054 0.000 1.067 118 V CB 0.314 32.178 31.823 0.070 0.000 0.967 118 V HN 0.095 nan 8.190 nan 0.000 0.479 119 K N 3.141 123.572 120.400 0.052 0.000 2.380 119 K HA 0.229 4.298 4.320 -0.419 0.000 0.198 119 K C 0.121 176.753 176.600 0.054 0.000 1.070 119 K CA 0.090 56.405 56.287 0.046 0.000 1.040 119 K CB 0.439 32.959 32.500 0.034 0.000 0.903 119 K HN 0.927 nan 8.250 nan 0.000 0.549 120 N N -2.255 116.483 118.700 0.063 0.000 3.116 120 N HA 0.247 4.736 4.740 -0.419 0.000 0.244 120 N C 0.041 175.597 175.510 0.076 0.000 1.485 120 N CA -0.381 52.704 53.050 0.058 0.000 0.884 120 N CB 0.574 39.076 38.487 0.024 0.000 1.415 120 N HN -0.175 nan 8.380 nan 0.000 0.524 121 A N -0.057 122.781 122.820 0.029 0.000 1.933 121 A HA 0.009 4.077 4.320 -0.419 0.000 0.218 121 A C 1.696 179.347 177.584 0.111 0.000 1.175 121 A CA 1.110 53.165 52.037 0.030 0.000 0.628 121 A CB -1.041 17.829 19.000 -0.217 0.000 0.814 121 A HN 0.606 nan 8.150 nan 0.000 0.444 122 L N -0.411 120.865 121.223 0.089 0.000 2.265 122 L HA -0.159 3.929 4.340 -0.419 0.000 0.215 122 L C 1.396 178.414 176.870 0.247 0.000 1.117 122 L CA 0.925 55.894 54.840 0.215 0.000 0.782 122 L CB -0.458 41.669 42.059 0.113 0.000 0.914 122 L HN 0.290 nan 8.230 nan 0.000 0.441 123 D N -0.002 120.491 120.400 0.156 0.000 2.350 123 D HA -0.086 4.303 4.640 -0.419 0.000 0.216 123 D C 2.077 178.445 176.300 0.113 0.000 0.968 123 D CA 0.825 54.888 54.000 0.104 0.000 0.894 123 D CB 0.049 40.894 40.800 0.076 0.000 0.909 123 D HN 0.329 nan 8.370 nan 0.000 0.520 124 L N 0.059 121.417 121.223 0.225 0.000 2.622 124 L HA -0.026 4.062 4.340 -0.419 0.000 0.233 124 L C 0.964 177.841 176.870 0.011 0.000 1.156 124 L CA -0.076 54.902 54.840 0.231 0.000 0.866 124 L CB -0.253 42.043 42.059 0.395 0.000 0.980 124 L HN -0.195 nan 8.230 nan 0.000 0.448 125 K N 1.162 121.390 120.400 -0.288 0.000 2.472 125 K HA 0.148 4.217 4.320 -0.419 0.000 0.280 125 K C 1.149 177.499 176.600 -0.416 0.000 1.028 125 K CA 1.007 56.792 56.287 -0.837 0.000 1.045 125 K CB 0.186 32.308 32.500 -0.630 0.000 0.902 125 K HN 0.213 nan 8.250 nan 0.000 0.478 126 G N 2.824 111.365 108.800 -0.432 0.000 2.184 126 G HA2 -0.245 3.463 3.960 -0.419 0.000 0.264 126 G HA3 -0.245 3.463 3.960 -0.419 0.000 0.264 126 G C -0.186 174.651 174.900 -0.105 0.000 0.975 126 G CA 0.507 45.470 45.100 -0.228 0.000 0.642 126 G HN 0.527 nan 8.290 nan 0.000 0.536 127 K N 0.795 121.160 120.400 -0.059 0.000 2.139 127 K HA 0.668 4.737 4.320 -0.419 0.000 0.243 127 K C 0.586 177.250 176.600 0.106 0.000 0.983 127 K CA 0.140 56.446 56.287 0.032 0.000 0.890 127 K CB 0.998 33.529 32.500 0.052 0.000 1.090 127 K HN 0.447 nan 8.250 nan 0.000 0.445 128 T N -1.450 113.163 114.554 0.099 0.000 2.799 128 T HA 0.650 4.749 4.350 -0.419 0.000 0.286 128 T C 0.397 175.167 174.700 0.116 0.000 0.973 128 T CA -0.700 61.470 62.100 0.116 0.000 1.035 128 T CB 0.031 68.953 68.868 0.091 0.000 0.932 128 T HN 0.354 nan 8.240 nan 0.000 0.469 129 I N 2.534 123.170 120.570 0.109 0.000 2.406 129 I HA 0.536 4.454 4.170 -0.419 0.000 0.290 129 I C 0.810 176.977 176.117 0.084 0.000 0.999 129 I CA -1.097 60.264 61.300 0.101 0.000 1.124 129 I CB 1.934 40.003 38.000 0.115 0.000 1.289 129 I HN 0.899 nan 8.210 nan 0.000 0.441 130 G N 5.491 114.372 108.800 0.134 0.000 2.348 130 G HA2 0.631 4.339 3.960 -0.419 0.000 0.312 130 G HA3 0.631 4.339 3.960 -0.419 0.000 0.312 130 G C -0.539 174.453 174.900 0.153 0.000 1.126 130 G CA -0.369 44.881 45.100 0.249 0.000 0.865 130 G HN 0.545 nan 8.290 nan 0.000 0.474 131 V N -0.061 119.927 119.914 0.124 0.000 3.130 131 V HA 0.642 4.510 4.120 -0.419 0.000 0.310 131 V C -0.387 175.751 176.094 0.073 0.000 1.158 131 V CA -1.331 61.000 62.300 0.052 0.000 1.029 131 V CB 1.612 33.422 31.823 -0.021 0.000 1.057 131 V HN 0.796 nan 8.190 nan 0.000 0.436 132 Q N 1.860 121.658 119.800 -0.003 0.000 2.314 132 Q HA 0.271 4.359 4.340 -0.419 0.000 0.258 132 Q C 0.158 176.108 176.000 -0.083 0.000 0.954 132 Q CA -0.216 55.549 55.803 -0.064 0.000 0.890 132 Q CB 0.744 29.334 28.738 -0.246 0.000 1.210 132 Q HN 0.899 nan 8.270 nan 0.000 0.410 133 N N 2.496 121.182 118.700 -0.023 0.000 2.356 133 N HA -0.028 4.460 4.740 -0.419 0.000 0.252 133 N C -0.615 174.972 175.510 0.129 0.000 1.241 133 N CA 1.403 54.469 53.050 0.026 0.000 0.861 133 N CB 0.290 38.815 38.487 0.062 0.000 1.075 133 N HN 0.829 nan 8.380 nan 0.000 0.461 134 A N 1.083 123.950 122.820 0.079 0.000 2.739 134 A HA -0.153 3.915 4.320 -0.419 0.000 0.296 134 A C 0.353 178.060 177.584 0.204 0.000 1.488 134 A CA 1.314 53.403 52.037 0.087 0.000 0.746 134 A CB -2.653 16.350 19.000 0.006 0.000 1.047 134 A HN 0.953 nan 8.150 nan 0.000 0.477 135 T N -3.917 110.689 114.554 0.087 0.000 2.930 135 T HA 0.681 4.779 4.350 -0.419 0.000 0.290 135 T C 1.357 176.072 174.700 0.025 0.000 1.052 135 T CA 0.364 62.492 62.100 0.046 0.000 1.017 135 T CB 1.347 70.115 68.868 -0.165 0.000 1.137 135 T HN 1.424 nan 8.240 nan 0.000 0.511 136 T N -1.440 113.135 114.554 0.034 0.000 2.803 136 T HA -0.007 4.091 4.350 -0.419 0.000 0.269 136 T C 2.259 176.967 174.700 0.014 0.000 1.052 136 T CA 1.422 63.543 62.100 0.034 0.000 1.136 136 T CB -1.227 67.671 68.868 0.050 0.000 0.864 136 T HN 0.888 nan 8.240 nan 0.000 0.467 137 G N 0.872 109.660 108.800 -0.020 0.000 2.418 137 G HA2 -0.256 3.453 3.960 -0.419 0.000 0.217 137 G HA3 -0.256 3.453 3.960 -0.419 0.000 0.217 137 G C 1.525 176.420 174.900 -0.007 0.000 1.158 137 G CA 0.896 45.975 45.100 -0.034 0.000 0.771 137 G HN 0.642 nan 8.290 nan 0.000 0.545 138 Q N 0.068 119.858 119.800 -0.017 0.000 2.050 138 Q HA -0.132 3.956 4.340 -0.419 0.000 0.202 138 Q C 2.386 178.386 176.000 -0.001 0.000 0.980 138 Q CA 1.731 57.523 55.803 -0.019 0.000 0.840 138 Q CB -0.271 28.448 28.738 -0.031 0.000 0.898 138 Q HN 0.668 nan 8.270 nan 0.000 0.424 139 E N -0.377 119.830 120.200 0.012 0.000 2.077 139 E HA -0.223 3.876 4.350 -0.419 0.000 0.193 139 E C 1.819 178.442 176.600 0.037 0.000 0.989 139 E CA 1.070 57.483 56.400 0.021 0.000 0.800 139 E CB -0.175 29.542 29.700 0.028 0.000 0.746 139 E HN 0.478 nan 8.360 nan 0.000 0.452 140 A N 1.219 124.081 122.820 0.071 0.000 1.902 140 A HA -0.101 3.967 4.320 -0.419 0.000 0.217 140 A C 2.393 180.041 177.584 0.107 0.000 1.181 140 A CA 1.825 53.946 52.037 0.140 0.000 0.623 140 A CB -0.742 18.430 19.000 0.287 0.000 0.818 140 A HN 0.425 nan 8.150 nan 0.000 0.443 141 A N -0.092 122.778 122.820 0.084 0.000 1.877 141 A HA -0.187 3.881 4.320 -0.419 0.000 0.216 141 A C 1.909 179.506 177.584 0.022 0.000 1.186 141 A CA 1.686 53.759 52.037 0.059 0.000 0.620 141 A CB -0.571 18.451 19.000 0.038 0.000 0.822 141 A HN 0.630 nan 8.150 nan 0.000 0.443 142 E N -0.578 119.629 120.200 0.012 0.000 2.150 142 E HA -0.179 3.919 4.350 -0.419 0.000 0.193 142 E C 2.017 178.620 176.600 0.005 0.000 0.985 142 E CA 1.143 57.557 56.400 0.023 0.000 0.814 142 E CB -0.107 29.599 29.700 0.010 0.000 0.752 142 E HN 0.647 nan 8.360 nan 0.000 0.466 143 K N 0.972 121.355 120.400 -0.028 0.000 2.147 143 K HA -0.145 3.924 4.320 -0.419 0.000 0.205 143 K C 2.003 178.506 176.600 -0.163 0.000 1.049 143 K CA 0.744 56.992 56.287 -0.065 0.000 0.936 143 K CB 0.039 32.506 32.500 -0.054 0.000 0.722 143 K HN 0.085 nan 8.250 nan 0.000 0.446 144 L N -0.674 120.367 121.223 -0.302 0.000 1.994 144 L HA -0.134 3.954 4.340 -0.419 0.000 0.208 144 L C 1.257 177.665 176.870 -0.771 0.000 1.071 144 L CA 1.371 55.767 54.840 -0.739 0.000 0.745 144 L CB -0.172 41.133 42.059 -1.256 0.000 0.892 144 L HN 0.162 nan 8.230 nan 0.000 0.431 145 F N -1.142 118.849 119.950 0.069 0.000 2.838 145 F HA 0.519 4.795 4.527 -0.418 0.000 0.329 145 F C 0.860 176.692 175.800 0.054 0.000 1.116 145 F CA -0.146 57.874 58.000 0.033 0.000 1.155 145 F CB 0.056 39.044 39.000 -0.020 0.000 1.106 145 F HN 0.070 nan 8.300 nan 0.000 0.538 146 G N 1.202 110.107 108.800 0.174 0.000 2.663 146 G HA2 -0.146 3.562 3.960 -0.419 0.000 0.686 146 G HA3 -0.146 3.562 3.960 -0.419 0.000 0.686 146 G C -0.633 174.399 174.900 0.219 0.000 1.288 146 G CA -1.303 43.887 45.100 0.151 0.000 0.836 146 G HN 0.149 nan 8.290 nan 0.000 0.584 147 K N 0.039 120.522 120.400 0.138 0.000 2.319 147 K HA 0.558 4.626 4.320 -0.419 0.000 0.265 147 K C 0.758 177.471 176.600 0.188 0.000 1.000 147 K CA 0.706 57.059 56.287 0.110 0.000 0.943 147 K CB 0.934 33.463 32.500 0.049 0.000 0.950 147 K HN 1.718 nan 8.250 nan 0.000 0.485 148 G N 1.126 109.995 108.800 0.114 0.000 2.325 148 G HA2 0.091 3.800 3.960 -0.419 0.000 0.297 148 G HA3 0.091 3.800 3.960 -0.419 0.000 0.297 148 G C -2.649 172.276 174.900 0.042 0.000 1.448 148 G CA -0.911 44.303 45.100 0.190 0.000 0.838 148 G HN 0.336 nan 8.290 nan 0.000 0.579 149 P HA -0.064 nan 4.420 nan 0.000 0.233 149 P C 1.283 178.601 177.300 0.030 0.000 1.167 149 P CA 1.165 64.280 63.100 0.025 0.000 0.770 149 P CB -0.195 31.532 31.700 0.045 0.000 0.837 150 H N -0.102 118.975 119.070 0.012 0.000 2.518 150 H HA 0.044 4.349 4.556 -0.418 0.000 0.289 150 H C 0.570 175.917 175.328 0.031 0.000 1.051 150 H CA 0.243 56.304 56.048 0.023 0.000 1.280 150 H CB -0.966 28.814 29.762 0.031 0.000 1.380 150 H HN 0.173 nan 8.280 nan 0.000 0.566 151 I N 3.019 123.318 120.570 -0.453 0.000 2.304 151 I HA 0.142 4.061 4.170 -0.419 0.000 0.291 151 I C -0.219 175.765 176.117 -0.222 0.000 1.018 151 I CA -0.664 60.448 61.300 -0.314 0.000 1.260 151 I CB 1.144 38.920 38.000 -0.373 0.000 1.390 151 I HN -0.132 nan 8.210 nan 0.000 0.475 152 K N 6.245 126.528 120.400 -0.196 0.000 2.183 152 K HA 0.470 4.538 4.320 -0.419 0.000 0.274 152 K C -0.685 175.502 176.600 -0.688 0.000 1.009 152 K CA -0.812 55.244 56.287 -0.386 0.000 0.888 152 K CB 1.536 33.876 32.500 -0.267 0.000 1.078 152 K HN 0.327 nan 8.250 nan 0.000 0.459 153 K N 2.473 122.409 120.400 -0.774 0.000 2.307 153 K HA 0.459 4.528 4.320 -0.419 0.000 0.263 153 K C -0.831 175.332 176.600 -0.728 0.000 0.973 153 K CA -0.268 55.672 56.287 -0.577 0.000 0.846 153 K CB 0.739 33.076 32.500 -0.272 0.000 1.100 153 K HN 0.271 nan 8.250 nan 0.000 0.438 154 F N 0.259 120.197 119.950 -0.019 0.000 2.556 154 F HA 0.273 4.548 4.527 -0.421 0.000 0.327 154 F C 1.526 177.325 175.800 -0.003 0.000 1.059 154 F CA -1.082 56.912 58.000 -0.011 0.000 0.953 154 F CB 1.635 40.622 39.000 -0.022 0.000 1.227 154 F HN 0.477 nan 8.300 nan 0.000 0.478 155 E N 0.418 120.745 120.200 0.212 0.000 2.347 155 E HA -0.011 4.088 4.350 -0.419 0.000 0.196 155 E C 0.127 176.799 176.600 0.121 0.000 1.008 155 E CA 0.717 57.209 56.400 0.154 0.000 0.852 155 E CB 0.003 29.786 29.700 0.139 0.000 0.783 155 E HN 0.632 nan 8.360 nan 0.000 0.505 156 T N -4.715 109.902 114.554 0.105 0.000 2.900 156 T HA 0.316 4.415 4.350 -0.419 0.000 0.295 156 T C 0.841 175.556 174.700 0.025 0.000 1.044 156 T CA -0.365 61.760 62.100 0.040 0.000 0.995 156 T CB 1.440 70.338 68.868 0.051 0.000 1.072 156 T HN -0.207 nan 8.240 nan 0.000 0.473 157 T N 1.437 115.989 114.554 -0.003 0.000 2.833 157 T HA -0.103 3.996 4.350 -0.419 0.000 0.269 157 T C 2.110 176.789 174.700 -0.036 0.000 1.054 157 T CA 1.324 63.434 62.100 0.017 0.000 1.135 157 T CB -0.338 68.616 68.868 0.143 0.000 0.869 157 T HN 0.524 nan 8.240 nan 0.000 0.466 158 V N 1.138 121.042 119.914 -0.017 0.000 2.282 158 V HA -0.174 3.694 4.120 -0.419 0.000 0.249 158 V C 2.619 178.635 176.094 -0.131 0.000 1.057 158 V CA 1.537 63.802 62.300 -0.059 0.000 1.032 158 V CB -0.713 31.110 31.823 -0.000 0.000 0.645 158 V HN 0.328 nan 8.190 nan 0.000 0.447 159 V N -0.069 119.764 119.914 -0.136 0.000 2.453 159 V HA -0.188 3.680 4.120 -0.419 0.000 0.247 159 V C 2.663 178.432 176.094 -0.541 0.000 1.048 159 V CA 1.655 63.788 62.300 -0.277 0.000 1.049 159 V CB -0.978 30.717 31.823 -0.213 0.000 0.672 159 V HN 0.559 nan 8.190 nan 0.000 0.457 160 A N 0.252 122.822 122.820 -0.415 0.000 1.892 160 A HA -0.234 3.834 4.320 -0.419 0.000 0.218 160 A C 2.154 179.558 177.584 -0.301 0.000 1.188 160 A CA 2.201 54.023 52.037 -0.359 0.000 0.631 160 A CB -0.582 18.449 19.000 0.050 0.000 0.822 160 A HN 0.518 nan 8.150 nan 0.000 0.447 161 I N -0.746 119.661 120.570 -0.272 0.000 2.394 161 I HA -0.244 3.675 4.170 -0.419 0.000 0.251 161 I C 2.500 178.452 176.117 -0.274 0.000 1.136 161 I CA 0.864 61.973 61.300 -0.320 0.000 1.425 161 I CB -0.297 37.392 38.000 -0.519 0.000 1.079 161 I HN 0.276 nan 8.210 nan 0.000 0.425 162 M N -0.041 119.406 119.600 -0.256 0.000 2.159 162 M HA -0.170 4.059 4.480 -0.419 0.000 0.263 162 M C 2.126 178.312 176.300 -0.190 0.000 1.063 162 M CA 1.633 56.819 55.300 -0.190 0.000 1.110 162 M CB -1.020 31.474 32.600 -0.177 0.000 1.374 162 M HN 0.189 nan 8.290 nan 0.000 0.411 163 E N 0.028 120.059 120.200 -0.283 0.000 2.274 163 E HA -0.093 4.005 4.350 -0.419 0.000 0.194 163 E C 2.047 178.580 176.600 -0.112 0.000 0.996 163 E CA 0.596 56.865 56.400 -0.218 0.000 0.840 163 E CB -0.332 29.165 29.700 -0.339 0.000 0.772 163 E HN 0.346 nan 8.360 nan 0.000 0.491 164 L N 0.763 121.914 121.223 -0.120 0.000 2.027 164 L HA -0.125 3.963 4.340 -0.419 0.000 0.206 164 L C 2.213 179.051 176.870 -0.053 0.000 1.074 164 L CA 1.400 56.198 54.840 -0.069 0.000 0.745 164 L CB -0.529 41.475 42.059 -0.090 0.000 0.898 164 L HN 0.051 nan 8.230 nan 0.000 0.433 165 L N 0.287 121.469 121.223 -0.068 0.000 2.042 165 L HA -0.211 3.877 4.340 -0.419 0.000 0.210 165 L C 1.846 178.702 176.870 -0.022 0.000 1.076 165 L CA 1.632 56.453 54.840 -0.032 0.000 0.749 165 L CB -0.967 41.079 42.059 -0.022 0.000 0.893 165 L HN 0.557 nan 8.230 nan 0.000 0.432 166 N N -0.174 118.506 118.700 -0.034 0.000 2.336 166 N HA 0.040 4.529 4.740 -0.419 0.000 0.189 166 N C 1.184 176.688 175.510 -0.011 0.000 1.113 166 N CA 0.747 53.784 53.050 -0.021 0.000 0.858 166 N CB 0.361 38.832 38.487 -0.027 0.000 0.970 166 N HN 0.254 nan 8.380 nan 0.000 0.471 167 G N -1.462 107.332 108.800 -0.010 0.000 2.159 167 G HA2 -0.244 3.464 3.960 -0.419 0.000 0.256 167 G HA3 -0.244 3.464 3.960 -0.419 0.000 0.256 167 G C 0.987 175.896 174.900 0.014 0.000 0.977 167 G CA 0.238 45.340 45.100 0.004 0.000 0.652 167 G HN 0.664 nan 8.290 nan 0.000 0.531 168 G N -0.625 108.181 108.800 0.010 0.000 2.422 168 G HA2 0.341 4.049 3.960 -0.419 0.000 0.218 168 G HA3 0.341 4.049 3.960 -0.419 0.000 0.218 168 G C 1.001 175.941 174.900 0.067 0.000 1.146 168 G CA 2.342 47.464 45.100 0.037 0.000 0.769 168 G HN 1.842 nan 8.290 nan 0.000 0.547 169 V N -3.869 116.079 119.914 0.056 0.000 3.001 169 V HA 0.574 4.442 4.120 -0.419 0.000 0.314 169 V C 0.035 176.159 176.094 0.050 0.000 1.099 169 V CA -0.794 61.551 62.300 0.076 0.000 0.989 169 V CB 2.080 33.975 31.823 0.119 0.000 1.040 169 V HN -0.047 nan 8.190 nan 0.000 0.434 170 D N 1.400 121.835 120.400 0.059 0.000 2.305 170 D HA 0.444 4.833 4.640 -0.419 0.000 0.206 170 D C 0.639 176.969 176.300 0.050 0.000 0.974 170 D CA 1.695 55.725 54.000 0.050 0.000 0.871 170 D CB 1.108 41.941 40.800 0.055 0.000 0.947 170 D HN 1.051 nan 8.370 nan 0.000 0.516 171 A N -0.182 122.674 122.820 0.059 0.000 2.605 171 A HA 0.527 4.596 4.320 -0.419 0.000 0.294 171 A C -1.443 176.173 177.584 0.052 0.000 1.062 171 A CA -0.571 51.499 52.037 0.056 0.000 0.682 171 A CB 1.427 20.477 19.000 0.084 0.000 1.278 171 A HN -0.111 nan 8.150 nan 0.000 0.410 172 V N 1.756 121.684 119.914 0.025 0.000 2.680 172 V HA 0.540 4.408 4.120 -0.419 0.000 0.309 172 V C -0.567 175.525 176.094 -0.004 0.000 1.052 172 V CA -0.354 61.954 62.300 0.013 0.000 0.908 172 V CB 1.799 33.603 31.823 -0.032 0.000 1.001 172 V HN 0.704 nan 8.190 nan 0.000 0.431 173 I N 3.637 124.203 120.570 -0.008 0.000 2.355 173 I HA 0.602 4.520 4.170 -0.419 0.000 0.288 173 I C 0.077 176.144 176.117 -0.083 0.000 0.999 173 I CA 0.199 61.457 61.300 -0.069 0.000 1.163 173 I CB 1.799 39.772 38.000 -0.046 0.000 1.316 173 I HN 0.720 nan 8.210 nan 0.000 0.454 174 T N 3.298 117.783 114.554 -0.114 0.000 2.671 174 T HA 0.282 4.381 4.350 -0.419 0.000 0.300 174 T C -1.508 173.150 174.700 -0.069 0.000 1.238 174 T CA -0.614 61.452 62.100 -0.056 0.000 1.020 174 T CB 1.478 70.335 68.868 -0.018 0.000 1.503 174 T HN 0.405 nan 8.240 nan 0.000 0.497 175 D N 2.143 122.560 120.400 0.029 0.000 2.382 175 D HA 0.208 4.596 4.640 -0.419 0.000 0.245 175 D C 1.465 177.771 176.300 0.010 0.000 1.120 175 D CA -0.201 53.835 54.000 0.059 0.000 0.890 175 D CB 0.752 41.699 40.800 0.246 0.000 1.201 175 D HN 0.560 nan 8.370 nan 0.000 0.433 176 N N 1.859 120.565 118.700 0.009 0.000 2.104 176 N HA -0.241 4.248 4.740 -0.419 0.000 0.190 176 N C 1.367 176.905 175.510 0.046 0.000 1.024 176 N CA 1.523 54.574 53.050 0.001 0.000 0.853 176 N CB -0.460 38.017 38.487 -0.016 0.000 1.008 176 N HN 0.371 nan 8.380 nan 0.000 0.424 177 A N 0.782 123.683 122.820 0.135 0.000 2.014 177 A HA 0.105 4.173 4.320 -0.419 0.000 0.218 177 A C 2.545 180.155 177.584 0.043 0.000 1.163 177 A CA 1.026 53.162 52.037 0.165 0.000 0.652 177 A CB -0.535 18.669 19.000 0.339 0.000 0.808 177 A HN 0.173 nan 8.150 nan 0.000 0.449 178 V N -0.183 119.714 119.914 -0.029 0.000 2.307 178 V HA -0.205 3.664 4.120 -0.419 0.000 0.245 178 V C 3.048 179.081 176.094 -0.103 0.000 1.045 178 V CA 1.857 64.026 62.300 -0.217 0.000 1.024 178 V CB -1.187 30.287 31.823 -0.582 0.000 0.651 178 V HN 0.581 nan 8.190 nan 0.000 0.449 179 A N 0.485 123.266 122.820 -0.064 0.000 1.902 179 A HA -0.220 3.849 4.320 -0.419 0.000 0.217 179 A C 2.069 179.670 177.584 0.029 0.000 1.181 179 A CA 2.027 54.053 52.037 -0.019 0.000 0.623 179 A CB -0.696 18.282 19.000 -0.037 0.000 0.818 179 A HN 0.580 nan 8.150 nan 0.000 0.443 180 N N -0.220 118.489 118.700 0.015 0.000 2.120 180 N HA -0.170 4.319 4.740 -0.419 0.000 0.188 180 N C 1.713 177.227 175.510 0.007 0.000 1.024 180 N CA 1.699 54.762 53.050 0.021 0.000 0.852 180 N CB -0.425 38.081 38.487 0.032 0.000 1.003 180 N HN 0.692 nan 8.380 nan 0.000 0.424 181 E N 0.021 120.212 120.200 -0.016 0.000 2.110 181 E HA -0.166 3.932 4.350 -0.419 0.000 0.193 181 E C 1.913 178.468 176.600 -0.076 0.000 0.988 181 E CA 0.857 57.215 56.400 -0.069 0.000 0.804 181 E CB -0.371 29.247 29.700 -0.136 0.000 0.745 181 E HN 0.449 nan 8.360 nan 0.000 0.458 182 Y N -0.133 120.092 120.300 -0.126 0.000 2.145 182 Y HA -0.193 4.105 4.550 -0.421 0.000 0.286 182 Y C 2.055 177.905 175.900 -0.083 0.000 1.145 182 Y CA 1.766 59.797 58.100 -0.115 0.000 1.148 182 Y CB -0.273 38.122 38.460 -0.108 0.000 0.981 182 Y HN -0.040 nan 8.280 nan 0.000 0.507 183 V N 0.482 120.432 119.914 0.060 0.000 2.295 183 V HA -0.295 3.574 4.120 -0.419 0.000 0.246 183 V C 2.333 178.375 176.094 -0.087 0.000 1.049 183 V CA 2.259 64.563 62.300 0.007 0.000 1.024 183 V CB -0.691 31.160 31.823 0.047 0.000 0.648 183 V HN 0.234 nan 8.190 nan 0.000 0.447 184 K N 1.026 121.376 120.400 -0.083 0.000 2.057 184 K HA -0.143 3.925 4.320 -0.419 0.000 0.207 184 K C 1.701 178.219 176.600 -0.137 0.000 1.049 184 K CA 1.694 57.928 56.287 -0.090 0.000 0.931 184 K CB -0.408 32.050 32.500 -0.070 0.000 0.714 184 K HN 0.447 nan 8.250 nan 0.000 0.440 185 N N 0.498 119.075 118.700 -0.206 0.000 2.463 185 N HA -0.024 4.464 4.740 -0.419 0.000 0.181 185 N C -0.426 174.909 175.510 -0.290 0.000 1.078 185 N CA 0.490 53.396 53.050 -0.239 0.000 0.902 185 N CB 0.209 38.533 38.487 -0.273 0.000 0.970 185 N HN 0.217 nan 8.380 nan 0.000 0.451 186 N N 0.561 119.051 118.700 -0.349 0.000 2.672 186 N HA 0.146 4.635 4.740 -0.419 0.000 0.295 186 N C -2.043 173.359 175.510 -0.180 0.000 1.924 186 N CA -0.812 52.032 53.050 -0.343 0.000 0.851 186 N CB 1.832 39.912 38.487 -0.679 0.000 1.281 186 N HN 0.104 nan 8.380 nan 0.000 0.494 187 P HA -0.162 nan 4.420 nan 0.000 0.218 187 P C 1.002 178.275 177.300 -0.044 0.000 1.148 187 P CA 1.299 64.359 63.100 -0.066 0.000 0.822 187 P CB 0.188 31.853 31.700 -0.057 0.000 0.784 188 N N 0.326 118.995 118.700 -0.052 0.000 2.364 188 N HA -0.137 4.352 4.740 -0.419 0.000 0.183 188 N C 1.218 176.721 175.510 -0.012 0.000 1.022 188 N CA 0.969 54.000 53.050 -0.031 0.000 0.883 188 N CB -0.543 37.922 38.487 -0.036 0.000 0.965 188 N HN 0.156 nan 8.380 nan 0.000 0.438 189 K N 0.645 121.042 120.400 -0.006 0.000 2.400 189 K HA 0.073 4.141 4.320 -0.419 0.000 0.194 189 K C 0.138 176.764 176.600 0.044 0.000 1.033 189 K CA -0.038 56.272 56.287 0.039 0.000 1.021 189 K CB 0.130 32.696 32.500 0.111 0.000 0.808 189 K HN 0.059 nan 8.250 nan 0.000 0.505 190 K N 0.969 121.385 120.400 0.026 0.000 3.148 190 K HA -0.178 3.891 4.320 -0.419 0.000 0.267 190 K C -0.130 176.492 176.600 0.037 0.000 0.996 190 K CA 0.562 56.863 56.287 0.023 0.000 0.737 190 K CB -2.320 30.189 32.500 0.015 0.000 1.308 190 K HN 0.243 nan 8.250 nan 0.000 0.470 191 L N 0.148 121.405 121.223 0.058 0.000 2.400 191 L HA 0.408 4.496 4.340 -0.419 0.000 0.264 191 L C 0.917 177.816 176.870 0.048 0.000 1.061 191 L CA -0.716 54.162 54.840 0.062 0.000 0.799 191 L CB 1.198 43.321 42.059 0.106 0.000 1.240 191 L HN 0.306 nan 8.230 nan 0.000 0.461 192 Q N -0.340 119.484 119.800 0.040 0.000 2.462 192 Q HA 0.636 4.724 4.340 -0.419 0.000 0.285 192 Q C -1.897 174.121 176.000 0.030 0.000 1.035 192 Q CA -0.929 54.893 55.803 0.033 0.000 0.799 192 Q CB 2.398 31.152 28.738 0.027 0.000 1.452 192 Q HN 0.299 nan 8.270 nan 0.000 0.404 193 V N 2.548 122.479 119.914 0.027 0.000 2.398 193 V HA 0.419 4.287 4.120 -0.419 0.000 0.286 193 V C -0.401 175.711 176.094 0.030 0.000 1.026 193 V CA -0.725 61.588 62.300 0.021 0.000 0.868 193 V CB 1.386 33.218 31.823 0.015 0.000 0.982 193 V HN 0.673 nan 8.190 nan 0.000 0.443 194 I N 4.435 125.030 120.570 0.040 0.000 2.330 194 I HA 0.432 4.350 4.170 -0.419 0.000 0.289 194 I C 0.378 176.546 176.117 0.085 0.000 1.001 194 I CA -0.303 61.034 61.300 0.062 0.000 1.193 194 I CB 1.340 39.386 38.000 0.077 0.000 1.345 194 I HN 0.667 nan 8.210 nan 0.000 0.461 195 E N 4.654 124.904 120.200 0.083 0.000 2.266 195 E HA 0.257 4.355 4.350 -0.419 0.000 0.277 195 E C -0.716 175.978 176.600 0.157 0.000 1.018 195 E CA -0.455 56.013 56.400 0.113 0.000 0.840 195 E CB 2.080 31.821 29.700 0.068 0.000 1.082 195 E HN 0.334 nan 8.360 nan 0.000 0.395 196 D N 3.033 123.591 120.400 0.265 0.000 2.468 196 D HA 0.149 4.537 4.640 -0.419 0.000 0.272 196 D C -1.910 174.464 176.300 0.123 0.000 1.221 196 D CA -2.060 52.032 54.000 0.152 0.000 0.860 196 D CB 0.980 41.813 40.800 0.056 0.000 1.190 196 D HN 0.110 nan 8.370 nan 0.000 0.509 197 P HA -0.107 nan 4.420 nan 0.000 0.220 197 P C 1.322 178.626 177.300 0.008 0.000 1.148 197 P CA 0.610 63.749 63.100 0.065 0.000 0.803 197 P CB 0.675 32.399 31.700 0.039 0.000 0.782 198 K N -0.238 120.145 120.400 -0.029 0.000 2.211 198 K HA -0.093 3.975 4.320 -0.419 0.000 0.203 198 K C 2.198 178.728 176.600 -0.117 0.000 1.050 198 K CA 0.966 57.219 56.287 -0.058 0.000 0.945 198 K CB -0.243 32.225 32.500 -0.053 0.000 0.732 198 K HN -0.008 nan 8.250 nan 0.000 0.451 199 N N -0.662 117.907 118.700 -0.218 0.000 2.258 199 N HA -0.036 4.453 4.740 -0.419 0.000 0.183 199 N C -0.359 174.908 175.510 -0.404 0.000 1.029 199 N CA 0.417 53.216 53.050 -0.417 0.000 0.857 199 N CB 0.223 38.259 38.487 -0.752 0.000 1.008 199 N HN -0.085 nan 8.380 nan 0.000 0.433 200 F N 1.231 121.163 119.950 -0.030 0.000 2.375 200 F HA 0.488 4.764 4.527 -0.418 0.000 0.333 200 F C 0.877 176.658 175.800 -0.033 0.000 1.104 200 F CA -0.961 57.021 58.000 -0.031 0.000 1.149 200 F CB 1.007 39.992 39.000 -0.027 0.000 1.190 200 F HN -0.037 nan 8.300 nan 0.000 0.533 201 A N 1.178 124.100 122.820 0.170 0.000 2.279 201 A HA 0.621 4.689 4.320 -0.419 0.000 0.303 201 A C -0.221 177.377 177.584 0.024 0.000 1.108 201 A CA -0.675 51.405 52.037 0.072 0.000 0.830 201 A CB 0.174 19.208 19.000 0.058 0.000 1.106 201 A HN 0.706 nan 8.150 nan 0.000 0.493 202 S N 0.729 116.415 115.700 -0.023 0.000 2.549 202 S HA 0.310 4.528 4.470 -0.419 0.000 0.283 202 S C -0.192 174.296 174.600 -0.186 0.000 1.320 202 S CA -0.138 57.973 58.200 -0.148 0.000 1.058 202 S CB 0.334 63.450 63.200 -0.141 0.000 0.882 202 S HN 0.646 nan 8.310 nan 0.000 0.498 203 E N 0.697 120.680 120.200 -0.362 0.000 2.288 203 E HA 0.457 4.555 4.350 -0.419 0.000 0.268 203 E C -1.609 174.664 176.600 -0.545 0.000 0.885 203 E CA -0.596 55.651 56.400 -0.254 0.000 0.767 203 E CB 1.643 31.290 29.700 -0.088 0.000 1.220 203 E HN 0.593 nan 8.360 nan 0.000 0.427 204 Y N 0.731 120.984 120.300 -0.077 0.000 2.409 204 Y HA 0.338 4.631 4.550 -0.427 0.000 0.343 204 Y C -0.696 175.190 175.900 -0.024 0.000 0.973 204 Y CA -1.011 57.016 58.100 -0.121 0.000 1.064 204 Y CB 1.074 39.475 38.460 -0.097 0.000 1.207 204 Y HN 0.431 nan 8.280 nan 0.000 0.452 205 Y N 1.196 121.439 120.300 -0.096 0.000 2.310 205 Y HA 0.654 4.949 4.550 -0.426 0.000 0.326 205 Y C 0.657 176.410 175.900 -0.245 0.000 1.151 205 Y CA -1.660 56.271 58.100 -0.281 0.000 1.195 205 Y CB 1.318 39.381 38.460 -0.662 0.000 1.210 205 Y HN 0.683 nan 8.280 nan 0.000 0.483 206 G N 1.833 110.769 108.800 0.227 0.000 2.619 206 G HA2 0.587 4.295 3.960 -0.419 0.000 0.296 206 G HA3 0.587 4.295 3.960 -0.419 0.000 0.296 206 G C -1.132 174.131 174.900 0.605 0.000 1.334 206 G CA -1.185 44.207 45.100 0.488 0.000 0.934 206 G HN 0.475 nan 8.290 nan 0.000 0.476 207 M N 0.584 120.477 119.600 0.489 0.000 2.240 207 M HA 0.380 4.609 4.480 -0.419 0.000 0.333 207 M C -0.100 176.058 176.300 -0.235 0.000 1.110 207 M CA 0.113 55.443 55.300 0.050 0.000 1.173 207 M CB 1.357 33.904 32.600 -0.088 0.000 1.458 207 M HN 0.428 nan 8.290 nan 0.000 0.458 208 I N 1.528 121.686 120.570 -0.686 0.000 2.646 208 I HA 0.617 4.536 4.170 -0.419 0.000 0.299 208 I C -1.682 173.764 176.117 -1.118 0.000 1.036 208 I CA -0.617 60.151 61.300 -0.887 0.000 1.074 208 I CB 1.301 38.791 38.000 -0.851 0.000 1.258 208 I HN 0.534 nan 8.210 nan 0.000 0.430 209 F N 5.035 124.793 119.950 -0.319 0.000 2.626 209 F HA 0.578 5.100 4.527 -0.007 0.000 0.311 209 F C -2.422 173.325 175.800 -0.088 0.000 1.088 209 F CA -2.216 55.682 58.000 -0.169 0.000 0.949 209 F CB 1.181 40.122 39.000 -0.098 0.000 1.322 209 F HN 0.217 nan 8.300 nan 0.000 0.461 210 P HA 0.041 nan 4.420 nan 0.000 0.269 210 P C -0.805 176.565 177.300 0.116 0.000 1.215 210 P CA -0.389 62.799 63.100 0.147 0.000 0.780 210 P CB 0.562 32.313 31.700 0.085 0.000 0.898 211 K N 2.956 123.393 120.400 0.062 0.000 2.484 211 K HA -0.016 4.052 4.320 -0.419 0.000 0.280 211 K C 0.400 177.010 176.600 0.016 0.000 1.013 211 K CA 0.768 57.071 56.287 0.026 0.000 1.029 211 K CB -0.875 31.610 32.500 -0.025 0.000 0.902 211 K HN 0.428 nan 8.250 nan 0.000 0.481 212 N N 0.622 119.326 118.700 0.008 0.000 2.829 212 N HA -0.203 4.285 4.740 -0.419 0.000 0.250 212 N C -0.917 174.575 175.510 -0.030 0.000 1.090 212 N CA 1.093 54.135 53.050 -0.013 0.000 0.781 212 N CB -1.813 36.667 38.487 -0.011 0.000 1.124 212 N HN 0.534 nan 8.380 nan 0.000 0.559 213 S N 1.059 116.737 115.700 -0.037 0.000 2.549 213 S HA 0.058 4.277 4.470 -0.419 0.000 0.286 213 S C 1.555 176.066 174.600 -0.149 0.000 1.314 213 S CA -0.015 58.140 58.200 -0.076 0.000 1.062 213 S CB 0.866 64.022 63.200 -0.075 0.000 0.865 213 S HN 0.254 nan 8.310 nan 0.000 0.498 214 E N 5.505 125.638 120.200 -0.110 0.000 2.418 214 E HA -0.100 3.998 4.350 -0.419 0.000 0.197 214 E C 1.442 177.941 176.600 -0.169 0.000 1.026 214 E CA 0.875 57.207 56.400 -0.113 0.000 0.862 214 E CB -0.375 29.287 29.700 -0.063 0.000 0.799 214 E HN 0.790 nan 8.360 nan 0.000 0.518 215 L N 0.363 121.439 121.223 -0.245 0.000 2.341 215 L HA 0.055 4.143 4.340 -0.419 0.000 0.214 215 L C 2.757 179.298 176.870 -0.548 0.000 1.115 215 L CA 0.651 55.319 54.840 -0.286 0.000 0.820 215 L CB -0.366 41.615 42.059 -0.131 0.000 0.944 215 L HN 0.083 nan 8.230 nan 0.000 0.452 216 K N 1.069 120.954 120.400 -0.859 0.000 2.032 216 K HA -0.228 3.841 4.320 -0.419 0.000 0.209 216 K C 2.146 178.541 176.600 -0.342 0.000 1.048 216 K CA 1.677 57.418 56.287 -0.911 0.000 0.927 216 K CB -0.075 32.043 32.500 -0.637 0.000 0.712 216 K HN 0.263 nan 8.250 nan 0.000 0.441 217 A N 1.241 123.928 122.820 -0.221 0.000 1.902 217 A HA -0.171 3.898 4.320 -0.419 0.000 0.217 217 A C 1.905 179.446 177.584 -0.072 0.000 1.181 217 A CA 1.731 53.706 52.037 -0.105 0.000 0.623 217 A CB -0.332 18.620 19.000 -0.080 0.000 0.818 217 A HN 0.342 nan 8.150 nan 0.000 0.443 218 K N -0.483 119.865 120.400 -0.087 0.000 2.057 218 K HA -0.055 4.014 4.320 -0.419 0.000 0.207 218 K C 1.811 178.403 176.600 -0.012 0.000 1.049 218 K CA 1.399 57.661 56.287 -0.043 0.000 0.931 218 K CB -0.338 32.137 32.500 -0.041 0.000 0.714 218 K HN 0.281 nan 8.250 nan 0.000 0.440 219 V N 1.947 121.854 119.914 -0.011 0.000 2.358 219 V HA -0.237 3.631 4.120 -0.419 0.000 0.246 219 V C 1.606 177.751 176.094 0.085 0.000 1.047 219 V CA 1.843 64.189 62.300 0.076 0.000 1.035 219 V CB -0.419 31.548 31.823 0.241 0.000 0.658 219 V HN 0.285 nan 8.190 nan 0.000 0.452 220 D N -0.179 120.260 120.400 0.064 0.000 2.104 220 D HA -0.200 4.189 4.640 -0.419 0.000 0.194 220 D C 2.186 178.517 176.300 0.052 0.000 0.994 220 D CA 1.645 55.690 54.000 0.074 0.000 0.830 220 D CB -0.172 40.659 40.800 0.052 0.000 0.959 220 D HN 0.487 nan 8.370 nan 0.000 0.452 221 E N 0.960 121.177 120.200 0.029 0.000 2.051 221 E HA -0.110 3.988 4.350 -0.419 0.000 0.192 221 E C 1.871 178.491 176.600 0.032 0.000 0.991 221 E CA 1.628 58.042 56.400 0.024 0.000 0.799 221 E CB -0.422 29.285 29.700 0.011 0.000 0.748 221 E HN 0.154 nan 8.360 nan 0.000 0.449 222 A N 0.388 123.229 122.820 0.035 0.000 1.933 222 A HA -0.106 3.962 4.320 -0.419 0.000 0.218 222 A C 2.214 179.831 177.584 0.054 0.000 1.175 222 A CA 1.458 53.518 52.037 0.038 0.000 0.628 222 A CB -0.783 18.234 19.000 0.030 0.000 0.814 222 A HN 0.390 nan 8.150 nan 0.000 0.444 223 L N -0.070 121.195 121.223 0.070 0.000 2.046 223 L HA -0.144 3.945 4.340 -0.419 0.000 0.208 223 L C 2.196 179.113 176.870 0.077 0.000 1.077 223 L CA 2.283 57.180 54.840 0.094 0.000 0.747 223 L CB -0.515 41.621 42.059 0.128 0.000 0.896 223 L HN 0.345 nan 8.230 nan 0.000 0.432 224 K N -0.523 119.910 120.400 0.056 0.000 2.063 224 K HA -0.204 3.864 4.320 -0.419 0.000 0.208 224 K C 2.110 178.734 176.600 0.040 0.000 1.048 224 K CA 1.416 57.724 56.287 0.036 0.000 0.928 224 K CB -0.488 32.027 32.500 0.026 0.000 0.713 224 K HN 0.423 nan 8.250 nan 0.000 0.442 225 N N 1.153 119.879 118.700 0.044 0.000 2.069 225 N HA -0.165 4.324 4.740 -0.419 0.000 0.191 225 N C 1.716 177.264 175.510 0.063 0.000 1.031 225 N CA 1.426 54.503 53.050 0.046 0.000 0.852 225 N CB -0.060 38.452 38.487 0.040 0.000 1.018 225 N HN -0.038 nan 8.380 nan 0.000 0.423 226 V N 1.484 121.447 119.914 0.081 0.000 2.427 226 V HA -0.165 3.704 4.120 -0.419 0.000 0.248 226 V C 2.443 178.632 176.094 0.159 0.000 1.051 226 V CA 1.108 63.479 62.300 0.118 0.000 1.048 226 V CB -0.291 31.609 31.823 0.129 0.000 0.666 226 V HN 0.264 nan 8.190 nan 0.000 0.456 227 I N 0.367 121.011 120.570 0.124 0.000 2.202 227 I HA -0.200 3.718 4.170 -0.419 0.000 0.242 227 I C 2.304 178.463 176.117 0.070 0.000 1.091 227 I CA 1.428 62.776 61.300 0.080 0.000 1.368 227 I CB -0.477 37.488 38.000 -0.058 0.000 1.058 227 I HN 0.331 nan 8.210 nan 0.000 0.410 228 N N 0.513 119.243 118.700 0.050 0.000 2.223 228 N HA -0.145 4.344 4.740 -0.419 0.000 0.185 228 N C 1.972 177.513 175.510 0.052 0.000 1.016 228 N CA 1.699 54.773 53.050 0.040 0.000 0.863 228 N CB -0.371 38.134 38.487 0.030 0.000 0.983 228 N HN 0.385 nan 8.380 nan 0.000 0.429 229 S N -1.188 114.551 115.700 0.066 0.000 2.489 229 S HA 0.170 4.388 4.470 -0.419 0.000 0.228 229 S C 1.505 176.152 174.600 0.078 0.000 0.995 229 S CA 0.886 59.125 58.200 0.065 0.000 0.934 229 S CB 0.104 63.342 63.200 0.064 0.000 0.771 229 S HN 0.427 nan 8.310 nan 0.000 0.522 230 G N 1.221 110.084 108.800 0.104 0.000 2.176 230 G HA2 -0.303 3.405 3.960 -0.419 0.000 0.232 230 G HA3 -0.303 3.405 3.960 -0.419 0.000 0.232 230 G C 0.780 175.773 174.900 0.156 0.000 0.986 230 G CA 0.531 45.705 45.100 0.124 0.000 0.643 230 G HN 0.563 nan 8.290 nan 0.000 0.522 231 K N 0.241 120.733 120.400 0.154 0.000 2.057 231 K HA 0.009 4.078 4.320 -0.419 0.000 0.206 231 K C 1.900 178.625 176.600 0.210 0.000 1.050 231 K CA 2.012 58.389 56.287 0.150 0.000 0.935 231 K CB -0.588 31.983 32.500 0.118 0.000 0.715 231 K HN 0.548 nan 8.250 nan 0.000 0.439 232 Y N 0.820 121.204 120.300 0.141 0.000 2.114 232 Y HA -0.291 3.998 4.550 -0.434 0.000 0.282 232 Y C 2.354 178.437 175.900 0.304 0.000 1.165 232 Y CA 2.704 60.934 58.100 0.218 0.000 1.148 232 Y CB -0.745 37.844 38.460 0.215 0.000 0.972 232 Y HN 0.311 nan 8.280 nan 0.000 0.504 233 T N -1.615 113.195 114.554 0.427 0.000 2.951 233 T HA -0.132 3.966 4.350 -0.419 0.000 0.268 233 T C 1.528 176.395 174.700 0.278 0.000 1.073 233 T CA 1.538 63.845 62.100 0.344 0.000 1.134 233 T CB -0.382 68.638 68.868 0.253 0.000 0.884 233 T HN 0.594 nan 8.240 nan 0.000 0.479 234 E N 0.643 120.970 120.200 0.212 0.000 2.051 234 E HA -0.040 4.058 4.350 -0.419 0.000 0.192 234 E C 2.159 178.873 176.600 0.191 0.000 0.991 234 E CA 1.535 58.035 56.400 0.166 0.000 0.799 234 E CB -0.282 29.488 29.700 0.116 0.000 0.748 234 E HN 0.577 nan 8.360 nan 0.000 0.449 235 I N 0.124 120.814 120.570 0.200 0.000 2.226 235 I HA -0.281 3.638 4.170 -0.419 0.000 0.245 235 I C 2.375 178.805 176.117 0.520 0.000 1.100 235 I CA 1.140 62.591 61.300 0.251 0.000 1.374 235 I CB -0.273 37.761 38.000 0.057 0.000 1.057 235 I HN 0.146 nan 8.210 nan 0.000 0.413 236 Y N 2.003 122.544 120.300 0.402 0.000 2.181 236 Y HA -0.234 4.060 4.550 -0.426 0.000 0.288 236 Y C 2.547 178.736 175.900 0.481 0.000 1.146 236 Y CA 1.607 60.072 58.100 0.609 0.000 1.164 236 Y CB 0.005 38.676 38.460 0.352 0.000 0.982 236 Y HN -0.041 nan 8.280 nan 0.000 0.515 237 K N 0.403 121.108 120.400 0.509 0.000 2.057 237 K HA -0.250 3.819 4.320 -0.419 0.000 0.207 237 K C 2.163 178.836 176.600 0.122 0.000 1.049 237 K CA 1.726 58.194 56.287 0.302 0.000 0.931 237 K CB -0.255 32.376 32.500 0.218 0.000 0.714 237 K HN 0.301 nan 8.250 nan 0.000 0.440 238 K N 0.269 120.700 120.400 0.051 0.000 2.032 238 K HA -0.195 3.873 4.320 -0.419 0.000 0.209 238 K C 1.751 178.099 176.600 -0.421 0.000 1.048 238 K CA 1.813 57.972 56.287 -0.214 0.000 0.927 238 K CB -0.127 32.190 32.500 -0.304 0.000 0.712 238 K HN 0.199 nan 8.250 nan 0.000 0.441 239 W N -1.034 120.183 121.300 -0.139 0.000 2.640 239 W HA 0.108 4.524 4.660 -0.406 0.000 0.268 239 W C 1.278 177.278 176.519 -0.865 0.000 1.263 239 W CA -0.055 56.975 57.345 -0.526 0.000 1.344 239 W CB 0.198 29.257 29.460 -0.669 0.000 1.093 239 W HN 0.013 nan 8.180 nan 0.000 0.603 240 F N -0.980 118.964 119.950 -0.009 0.000 2.728 240 F HA 0.385 4.657 4.527 -0.426 0.000 0.314 240 F C 1.821 177.603 175.800 -0.031 0.000 1.094 240 F CA 0.349 58.281 58.000 -0.114 0.000 1.217 240 F CB -0.017 38.742 39.000 -0.401 0.000 1.056 240 F HN -0.087 nan 8.300 nan 0.000 0.577 241 G N 1.786 110.659 108.800 0.122 0.000 2.203 241 G HA2 -0.311 3.397 3.960 -0.419 0.000 0.263 241 G HA3 -0.311 3.397 3.960 -0.419 0.000 0.263 241 G C 0.113 175.097 174.900 0.141 0.000 1.012 241 G CA 0.833 45.990 45.100 0.095 0.000 0.749 241 G HN 0.534 nan 8.290 nan 0.000 0.512 242 K N -1.455 119.084 120.400 0.233 0.000 2.555 242 K HA 0.642 4.711 4.320 -0.419 0.000 0.279 242 K C -0.762 176.034 176.600 0.328 0.000 0.986 242 K CA -1.267 55.159 56.287 0.231 0.000 0.880 242 K CB 1.416 34.035 32.500 0.199 0.000 1.474 242 K HN -0.067 nan 8.250 nan 0.000 0.433 243 E N 2.367 122.689 120.200 0.203 0.000 2.384 243 E HA 0.154 4.253 4.350 -0.419 0.000 0.266 243 E C -2.023 174.594 176.600 0.028 0.000 1.012 243 E CA -1.458 55.023 56.400 0.134 0.000 0.901 243 E CB 0.510 30.250 29.700 0.066 0.000 0.967 243 E HN 0.431 nan 8.360 nan 0.000 0.435 244 P HA 0.120 nan 4.420 nan 0.000 0.274 244 P C -0.747 176.389 177.300 -0.274 0.000 1.237 244 P CA -0.277 62.391 63.100 -0.719 0.000 0.793 244 P CB 0.761 31.919 31.700 -0.903 0.000 0.977 245 K N 2.032 122.288 120.400 -0.239 0.000 2.296 245 K HA 0.265 4.333 4.320 -0.419 0.000 0.257 245 K C 1.236 177.753 176.600 -0.139 0.000 1.088 245 K CA -0.374 55.832 56.287 -0.136 0.000 0.980 245 K CB 0.277 32.719 32.500 -0.097 0.000 1.430 245 K HN 0.368 nan 8.250 nan 0.000 0.441 246 L N 1.602 122.752 121.223 -0.122 0.000 2.265 246 L HA -0.221 3.867 4.340 -0.419 0.000 0.215 246 L C 1.746 178.557 176.870 -0.099 0.000 1.117 246 L CA 1.060 55.823 54.840 -0.129 0.000 0.782 246 L CB -0.453 41.538 42.059 -0.113 0.000 0.914 246 L HN 0.649 nan 8.230 nan 0.000 0.441 247 D N 0.107 120.464 120.400 -0.072 0.000 2.309 247 D HA -0.215 4.174 4.640 -0.419 0.000 0.212 247 D C 1.908 178.182 176.300 -0.044 0.000 0.968 247 D CA 0.932 54.899 54.000 -0.054 0.000 0.882 247 D CB -0.247 40.529 40.800 -0.040 0.000 0.918 247 D HN 0.255 nan 8.370 nan 0.000 0.503 248 R N -0.178 120.297 120.500 -0.042 0.000 2.237 248 R HA 0.122 4.210 4.340 -0.419 0.000 0.219 248 R C 1.671 177.992 176.300 0.034 0.000 1.080 248 R CA 0.490 56.601 56.100 0.018 0.000 0.995 248 R CB -0.151 30.139 30.300 -0.017 0.000 0.875 248 R HN 0.309 nan 8.270 nan 0.000 0.462 249 L N 0.286 121.486 121.223 -0.039 0.000 2.592 249 L HA 0.094 4.183 4.340 -0.419 0.000 0.227 249 L C 0.902 177.722 176.870 -0.084 0.000 1.127 249 L CA 0.359 55.167 54.840 -0.052 0.000 0.884 249 L CB 0.162 42.171 42.059 -0.084 0.000 1.065 249 L HN -0.055 nan 8.230 nan 0.000 0.457 250 K N -0.029 120.317 120.400 -0.091 0.000 2.564 250 K HA 0.251 4.320 4.320 -0.419 0.000 0.205 250 K C 0.243 176.776 176.600 -0.111 0.000 1.053 250 K CA -0.071 56.162 56.287 -0.090 0.000 1.072 250 K CB 0.794 33.257 32.500 -0.062 0.000 0.822 250 K HN 0.160 nan 8.250 nan 0.000 0.497 251 Q N 0.000 119.693 119.800 -0.178 0.000 2.315 251 Q HA 0.000 4.088 4.340 -0.419 0.000 0.214 251 Q CA 0.000 55.690 55.803 -0.189 0.000 1.022 251 Q CB 0.000 28.603 28.738 -0.225 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481