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 1qc9_1_C DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINXXXXX XXXKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.571 174.600 -0.048 0.000 1.055 17 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 17 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 18 Q N 2.905 122.676 119.800 -0.047 0.000 3.107 18 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 18 Q C 0.807 176.765 176.000 -0.069 0.000 1.382 18 Q CA 0.519 56.289 55.803 -0.054 0.000 0.927 18 Q CB -0.629 28.083 28.738 -0.043 0.000 1.755 18 Q HN 0.480 nan 8.270 nan 0.000 0.545 19 G N -0.266 108.483 108.800 -0.084 0.000 2.543 19 G HA2 0.005 3.965 3.960 0.000 0.000 0.221 19 G HA3 0.005 3.965 3.960 0.000 0.000 0.221 19 G C 0.867 175.653 174.900 -0.190 0.000 1.902 19 G CA 0.308 45.338 45.100 -0.116 0.000 0.838 19 G HN 0.361 nan 8.290 nan 0.000 0.650 20 V N 2.062 121.848 119.914 -0.213 0.000 2.278 20 V HA -0.187 3.933 4.120 0.000 0.000 0.251 20 V C 2.709 178.557 176.094 -0.410 0.000 1.062 20 V CA 1.349 63.398 62.300 -0.419 0.000 1.038 20 V CB -0.855 30.902 31.823 -0.110 0.000 0.646 20 V HN 0.350 nan 8.190 nan 0.000 0.447 21 I N 1.469 122.018 120.570 -0.034 0.000 3.083 21 I HA -0.035 4.135 4.170 0.000 0.000 0.273 21 I C 2.300 178.468 176.117 0.084 0.000 1.297 21 I CA 1.471 62.856 61.300 0.141 0.000 1.452 21 I CB -2.042 35.889 38.000 -0.115 0.000 1.078 21 I HN 0.419 nan 8.210 nan 0.000 0.484 22 G N 1.359 110.117 108.800 -0.069 0.000 2.471 22 G HA2 -0.025 3.935 3.960 0.000 0.000 0.211 22 G HA3 -0.025 3.935 3.960 0.000 0.000 0.211 22 G C 1.672 176.509 174.900 -0.104 0.000 1.194 22 G CA 0.087 45.148 45.100 -0.064 0.000 0.816 22 G HN 0.326 nan 8.290 nan 0.000 0.545 23 I N 0.052 120.476 120.570 -0.243 0.000 2.361 23 I HA -0.093 4.077 4.170 0.000 0.000 0.251 23 I C 2.441 178.432 176.117 -0.210 0.000 1.133 23 I CA 0.817 61.961 61.300 -0.259 0.000 1.413 23 I CB -0.346 37.429 38.000 -0.375 0.000 1.073 23 I HN 0.113 nan 8.210 nan 0.000 0.424 24 F N 1.036 120.915 119.950 -0.118 0.000 2.098 24 F HA -0.058 4.470 4.527 0.000 0.000 0.294 24 F C 2.753 178.259 175.800 -0.491 0.000 1.107 24 F CA 0.946 58.753 58.000 -0.322 0.000 1.234 24 F CB -1.019 37.750 39.000 -0.385 0.000 1.002 24 F HN 0.035 nan 8.300 nan 0.000 0.472 25 G N 0.006 108.673 108.800 -0.222 0.000 2.469 25 G HA2 -0.261 3.700 3.960 0.000 0.000 0.219 25 G HA3 -0.261 3.700 3.960 0.000 0.000 0.219 25 G C 1.292 176.168 174.900 -0.040 0.000 1.150 25 G CA 1.397 46.423 45.100 -0.123 0.000 0.763 25 G HN 0.251 nan 8.290 nan 0.000 0.561 26 D N -0.431 119.963 120.400 -0.010 0.000 2.084 26 D HA -0.138 4.503 4.640 0.000 0.000 0.194 26 D C 2.014 178.329 176.300 0.025 0.000 0.990 26 D CA 1.027 55.028 54.000 0.001 0.000 0.826 26 D CB -0.353 40.442 40.800 -0.008 0.000 0.971 26 D HN 0.379 nan 8.370 nan 0.000 0.453 27 Y N 1.876 122.152 120.300 -0.039 0.000 2.256 27 Y HA -0.214 4.337 4.550 0.000 0.000 0.288 27 Y C 2.227 178.192 175.900 0.108 0.000 1.155 27 Y CA 1.386 59.530 58.100 0.072 0.000 1.203 27 Y CB -0.263 38.242 38.460 0.074 0.000 0.980 27 Y HN -0.057 nan 8.280 nan 0.000 0.530 28 A N 0.252 123.151 122.820 0.132 0.000 1.858 28 A HA -0.227 4.093 4.320 0.000 0.000 0.216 28 A C 2.315 179.906 177.584 0.011 0.000 1.190 28 A CA 2.025 54.092 52.037 0.049 0.000 0.617 28 A CB -0.763 18.198 19.000 -0.065 0.000 0.827 28 A HN 0.490 nan 8.150 nan 0.000 0.443 29 K N -0.416 119.975 120.400 -0.015 0.000 2.057 29 K HA 0.004 4.324 4.320 0.000 0.000 0.206 29 K C 1.832 178.365 176.600 -0.112 0.000 1.050 29 K CA 1.049 57.315 56.287 -0.035 0.000 0.935 29 K CB -0.308 32.179 32.500 -0.021 0.000 0.715 29 K HN 0.346 nan 8.250 nan 0.000 0.439 30 A N 0.371 123.071 122.820 -0.200 0.000 2.277 30 A HA -0.120 4.200 4.320 0.000 0.000 0.208 30 A C 0.585 177.724 177.584 -0.742 0.000 1.202 30 A CA 0.982 52.772 52.037 -0.411 0.000 0.762 30 A CB -0.385 18.346 19.000 -0.448 0.000 0.770 30 A HN 0.461 nan 8.150 nan 0.000 0.487 31 H N -1.398 117.533 119.070 -0.232 0.000 3.726 31 H HA 0.053 4.609 4.556 0.000 0.000 0.262 31 H C -0.798 174.457 175.328 -0.122 0.000 1.181 31 H CA 0.010 55.925 56.048 -0.221 0.000 1.143 31 H CB 0.427 29.977 29.762 -0.352 0.000 1.627 31 H HN 0.450 nan 8.280 nan 0.000 0.750 32 D N 1.505 121.898 120.400 -0.012 0.000 2.803 32 D HA -0.189 4.451 4.640 0.000 0.000 0.233 32 D C 0.265 176.579 176.300 0.024 0.000 1.182 32 D CA 0.365 54.370 54.000 0.008 0.000 0.726 32 D CB -1.519 39.285 40.800 0.007 0.000 0.987 32 D HN 0.407 nan 8.370 nan 0.000 0.412 33 L N 0.035 121.275 121.223 0.028 0.000 2.540 33 L HA 0.171 4.511 4.340 0.000 0.000 0.276 33 L C 1.505 178.375 176.870 -0.000 0.000 1.212 33 L CA 0.050 54.901 54.840 0.020 0.000 0.893 33 L CB 0.378 42.455 42.059 0.031 0.000 1.138 33 L HN 0.316 nan 8.230 nan 0.000 0.491 34 A N 3.442 126.257 122.820 -0.008 0.000 2.466 34 A HA 0.070 4.391 4.320 0.000 0.000 0.238 34 A C 1.132 178.694 177.584 -0.037 0.000 1.074 34 A CA 0.015 52.042 52.037 -0.017 0.000 0.774 34 A CB 0.669 19.659 19.000 -0.017 0.000 1.015 34 A HN 0.700 nan 8.150 nan 0.000 0.498 35 V N 2.760 122.644 119.914 -0.050 0.000 2.469 35 V HA -0.151 3.969 4.120 0.000 0.000 0.251 35 V C 2.093 178.171 176.094 -0.027 0.000 1.064 35 V CA 3.084 65.334 62.300 -0.083 0.000 1.066 35 V CB -0.953 30.828 31.823 -0.070 0.000 0.667 35 V HN 1.077 nan 8.190 nan 0.000 0.461 36 G N -1.249 107.550 108.800 -0.001 0.000 2.394 36 G HA2 -0.152 3.809 3.960 0.000 0.000 0.215 36 G HA3 -0.152 3.809 3.960 0.000 0.000 0.215 36 G C 1.439 176.325 174.900 -0.024 0.000 1.165 36 G CA 0.578 45.700 45.100 0.037 0.000 0.784 36 G HN 0.504 nan 8.290 nan 0.000 0.535 37 E N 0.551 120.722 120.200 -0.049 0.000 2.153 37 E HA -0.073 4.278 4.350 0.000 0.000 0.194 37 E C 2.823 179.374 176.600 -0.082 0.000 0.988 37 E CA 0.462 56.809 56.400 -0.088 0.000 0.811 37 E CB -0.482 29.188 29.700 -0.051 0.000 0.746 37 E HN 0.292 nan 8.360 nan 0.000 0.466 38 V N 1.164 121.059 119.914 -0.033 0.000 2.295 38 V HA -0.237 3.883 4.120 0.000 0.000 0.246 38 V C 2.322 178.450 176.094 0.057 0.000 1.049 38 V CA 1.869 64.186 62.300 0.029 0.000 1.024 38 V CB -0.560 31.282 31.823 0.031 0.000 0.648 38 V HN 0.198 nan 8.190 nan 0.000 0.447 39 S N -0.567 115.147 115.700 0.024 0.000 2.400 39 S HA -0.251 4.220 4.470 0.000 0.000 0.232 39 S C 1.936 176.511 174.600 -0.042 0.000 1.025 39 S CA 1.604 59.840 58.200 0.059 0.000 0.993 39 S CB -0.279 63.032 63.200 0.184 0.000 0.808 39 S HN 0.615 nan 8.310 nan 0.000 0.478 40 K N 0.632 120.858 120.400 -0.290 0.000 2.025 40 K HA -0.012 4.308 4.320 0.000 0.000 0.207 40 K C 2.056 178.533 176.600 -0.204 0.000 1.049 40 K CA 0.974 57.005 56.287 -0.427 0.000 0.933 40 K CB -0.372 31.811 32.500 -0.527 0.000 0.714 40 K HN 0.149 nan 8.250 nan 0.000 0.438 41 L N 0.984 122.121 121.223 -0.143 0.000 2.079 41 L HA -0.200 4.140 4.340 0.000 0.000 0.210 41 L C 2.131 179.019 176.870 0.029 0.000 1.081 41 L CA 1.288 56.040 54.840 -0.147 0.000 0.752 41 L CB -0.239 41.730 42.059 -0.150 0.000 0.896 41 L HN -0.032 nan 8.230 nan 0.000 0.433 42 V N -0.357 119.677 119.914 0.199 0.000 2.407 42 V HA -0.327 3.794 4.120 0.000 0.000 0.248 42 V C 2.549 178.602 176.094 -0.068 0.000 1.055 42 V CA 2.040 64.421 62.300 0.134 0.000 1.049 42 V CB -0.743 31.105 31.823 0.041 0.000 0.662 42 V HN 0.513 nan 8.190 nan 0.000 0.455 43 K N 0.050 120.409 120.400 -0.070 0.000 2.062 43 K HA -0.180 4.140 4.320 0.000 0.000 0.205 43 K C 2.286 178.764 176.600 -0.203 0.000 1.051 43 K CA 1.101 57.322 56.287 -0.109 0.000 0.941 43 K CB -0.106 32.421 32.500 0.046 0.000 0.719 43 K HN 0.244 nan 8.250 nan 0.000 0.440 44 K N 0.555 120.835 120.400 -0.200 0.000 2.089 44 K HA -0.171 4.149 4.320 0.000 0.000 0.210 44 K C 2.101 178.507 176.600 -0.323 0.000 1.048 44 K CA 1.660 57.780 56.287 -0.279 0.000 0.926 44 K CB -0.363 31.884 32.500 -0.421 0.000 0.714 44 K HN 0.308 nan 8.250 nan 0.000 0.448 45 A N 0.907 123.540 122.820 -0.311 0.000 1.898 45 A HA -0.012 4.309 4.320 0.000 0.000 0.214 45 A C 2.338 179.914 177.584 -0.013 0.000 1.183 45 A CA 0.597 52.596 52.037 -0.063 0.000 0.622 45 A CB -0.534 18.643 19.000 0.294 0.000 0.824 45 A HN 0.165 nan 8.150 nan 0.000 0.444 46 L N 0.744 121.814 121.223 -0.255 0.000 2.081 46 L HA -0.272 4.069 4.340 0.000 0.000 0.212 46 L C 3.069 179.478 176.870 -0.768 0.000 1.080 46 L CA 1.834 56.306 54.840 -0.612 0.000 0.754 46 L CB -0.295 41.147 42.059 -1.028 0.000 0.893 46 L HN 0.671 nan 8.230 nan 0.000 0.433 47 S N -0.718 114.595 115.700 -0.645 0.000 2.335 47 S HA -0.229 4.241 4.470 0.000 0.000 0.217 47 S C 1.698 176.288 174.600 -0.017 0.000 1.032 47 S CA 1.179 59.230 58.200 -0.248 0.000 0.985 47 S CB -0.889 62.278 63.200 -0.055 0.000 0.896 47 S HN 0.466 nan 8.310 nan 0.000 0.445 48 N N 1.901 120.593 118.700 -0.013 0.000 2.182 48 N HA -0.253 4.488 4.740 0.000 0.000 0.192 48 N C 1.732 177.260 175.510 0.031 0.000 1.007 48 N CA 1.776 54.858 53.050 0.054 0.000 0.873 48 N CB -0.331 38.235 38.487 0.132 0.000 0.998 48 N HN 0.605 nan 8.380 nan 0.000 0.436 49 E N -1.015 119.177 120.200 -0.012 0.000 2.086 49 E HA -0.034 4.317 4.350 0.000 0.000 0.190 49 E C -0.388 175.977 176.600 -0.391 0.000 0.975 49 E CA 1.036 57.316 56.400 -0.201 0.000 0.813 49 E CB 0.068 29.637 29.700 -0.218 0.000 0.768 49 E HN 0.588 nan 8.360 nan 0.000 0.457 50 Y N 0.380 120.721 120.300 0.069 0.000 2.658 50 Y HA 0.335 4.885 4.550 0.000 0.000 0.362 50 Y C -2.076 173.915 175.900 0.150 0.000 1.017 50 Y CA -2.361 55.807 58.100 0.114 0.000 1.134 50 Y CB 1.401 39.963 38.460 0.170 0.000 1.144 50 Y HN 0.032 nan 8.280 nan 0.000 0.655 51 P HA 0.107 nan 4.420 nan 0.000 0.220 51 P C -0.299 177.083 177.300 0.137 0.000 1.778 51 P CA 0.216 63.413 63.100 0.161 0.000 0.912 51 P CB 0.702 32.461 31.700 0.097 0.000 1.861 52 Q N -0.762 119.132 119.800 0.157 0.000 2.313 52 Q HA 0.248 4.589 4.340 0.000 0.000 0.263 52 Q C 0.768 176.810 176.000 0.070 0.000 0.820 52 Q CA 0.491 56.352 55.803 0.096 0.000 0.974 52 Q CB 0.170 28.957 28.738 0.082 0.000 1.156 52 Q HN 0.287 nan 8.270 nan 0.000 0.517 53 L N 0.148 121.434 121.223 0.104 0.000 2.416 53 L HA 0.600 4.941 4.340 0.000 0.000 0.262 53 L C -0.217 176.690 176.870 0.061 0.000 1.093 53 L CA -0.917 53.920 54.840 -0.004 0.000 0.801 53 L CB 1.340 43.338 42.059 -0.102 0.000 1.191 53 L HN -0.184 nan 8.230 nan 0.000 0.459 54 S N 0.432 116.089 115.700 -0.071 0.000 2.474 54 S HA 0.603 5.073 4.470 0.000 0.000 0.321 54 S C -0.719 173.956 174.600 0.125 0.000 1.080 54 S CA -0.469 57.785 58.200 0.091 0.000 1.106 54 S CB 0.487 63.730 63.200 0.071 0.000 0.984 54 S HN 0.240 nan 8.310 nan 0.000 0.464 55 F N 2.584 122.683 119.950 0.247 0.000 2.425 55 F HA 0.645 5.172 4.527 0.000 0.000 0.331 55 F C 0.815 176.777 175.800 0.269 0.000 1.085 55 F CA -0.672 57.498 58.000 0.283 0.000 1.028 55 F CB 1.187 40.276 39.000 0.147 0.000 1.177 55 F HN 0.362 nan 8.300 nan 0.000 0.487 56 R N 3.371 124.085 120.500 0.356 0.000 2.548 56 R HA 0.275 4.616 4.340 0.000 0.000 0.280 56 R C -2.396 173.940 176.300 0.060 0.000 1.061 56 R CA -0.635 55.495 56.100 0.049 0.000 0.915 56 R CB 1.490 31.504 30.300 -0.476 0.000 1.210 56 R HN 0.772 nan 8.270 nan 0.000 0.442 57 Y N 5.104 125.382 120.300 -0.038 0.000 2.331 57 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 57 Y C -0.697 175.154 175.900 -0.081 0.000 0.992 57 Y CA -0.480 57.598 58.100 -0.037 0.000 1.121 57 Y CB 1.023 39.471 38.460 -0.019 0.000 1.184 57 Y HN 0.766 nan 8.280 nan 0.000 0.469 58 R N 2.059 122.115 120.500 -0.739 0.000 2.905 58 R HA 0.564 4.905 4.340 0.000 0.000 0.260 58 R C -1.303 174.542 176.300 -0.759 0.000 1.086 58 R CA -0.681 55.080 56.100 -0.565 0.000 0.978 58 R CB 1.321 31.419 30.300 -0.338 0.000 1.215 58 R HN 0.588 nan 8.270 nan 0.000 0.480 59 D N -0.978 119.183 120.400 -0.398 0.000 2.582 59 D HA 0.257 4.897 4.640 0.000 0.000 0.246 59 D C -1.023 175.179 176.300 -0.163 0.000 1.334 59 D CA -0.480 53.351 54.000 -0.282 0.000 0.805 59 D CB 0.781 41.509 40.800 -0.121 0.000 1.087 59 D HN 0.408 nan 8.370 nan 0.000 0.499 60 S N -0.405 115.193 115.700 -0.170 0.000 2.552 60 S HA 0.502 4.972 4.470 0.000 0.000 0.272 60 S C -1.193 173.307 174.600 -0.167 0.000 1.150 60 S CA -0.892 57.229 58.200 -0.132 0.000 0.849 60 S CB 1.288 64.430 63.200 -0.097 0.000 1.113 60 S HN 0.186 nan 8.310 nan 0.000 0.458 61 I N 1.551 122.014 120.570 -0.178 0.000 2.418 61 I HA 0.408 4.578 4.170 0.000 0.000 0.287 61 I C -0.141 175.857 176.117 -0.198 0.000 1.008 61 I CA -0.711 60.432 61.300 -0.261 0.000 1.104 61 I CB 1.774 39.525 38.000 -0.415 0.000 1.264 61 I HN 0.449 nan 8.210 nan 0.000 0.438 62 K N 4.532 124.828 120.400 -0.173 0.000 2.416 62 K HA 0.017 4.337 4.320 0.000 0.000 0.283 62 K C 1.085 177.614 176.600 -0.118 0.000 1.037 62 K CA -0.153 56.064 56.287 -0.116 0.000 0.995 62 K CB 0.800 33.247 32.500 -0.089 0.000 0.938 62 K HN 0.368 nan 8.250 nan 0.000 0.475 63 K N 2.124 122.475 120.400 -0.081 0.000 2.259 63 K HA -0.212 4.108 4.320 0.000 0.000 0.206 63 K C 1.020 177.587 176.600 -0.055 0.000 1.044 63 K CA 2.290 58.541 56.287 -0.060 0.000 0.931 63 K CB -0.121 32.364 32.500 -0.025 0.000 0.726 63 K HN 0.747 nan 8.250 nan 0.000 0.467 64 T N 0.613 115.134 114.554 -0.056 0.000 2.614 64 T HA -0.146 4.204 4.350 0.000 0.000 0.263 64 T C 1.341 176.022 174.700 -0.032 0.000 1.055 64 T CA 1.589 63.665 62.100 -0.041 0.000 1.162 64 T CB -0.333 68.513 68.868 -0.037 0.000 0.863 64 T HN 0.390 nan 8.240 nan 0.000 0.414 65 E N 0.811 120.975 120.200 -0.059 0.000 2.136 65 E HA -0.191 4.159 4.350 0.000 0.000 0.208 65 E C 2.248 178.875 176.600 0.045 0.000 1.035 65 E CA 1.320 57.698 56.400 -0.037 0.000 0.838 65 E CB -0.452 29.139 29.700 -0.183 0.000 0.748 65 E HN 0.401 nan 8.360 nan 0.000 0.459 66 I N 1.867 122.423 120.570 -0.023 0.000 2.127 66 I HA -0.269 3.901 4.170 0.000 0.000 0.241 66 I C 2.044 178.225 176.117 0.107 0.000 1.075 66 I CA 1.298 62.660 61.300 0.104 0.000 1.334 66 I CB -1.398 36.618 38.000 0.027 0.000 1.040 66 I HN 0.144 nan 8.210 nan 0.000 0.405 67 N N 0.857 119.583 118.700 0.043 0.000 2.058 67 N HA -0.222 4.518 4.740 0.000 0.000 0.191 67 N C 1.861 177.395 175.510 0.041 0.000 1.037 67 N CA 1.316 54.383 53.050 0.028 0.000 0.848 67 N CB -0.338 38.146 38.487 -0.004 0.000 1.021 67 N HN 0.460 nan 8.380 nan 0.000 0.422 68 E N 0.772 121.000 120.200 0.046 0.000 2.070 68 E HA -0.188 4.162 4.350 0.000 0.000 0.197 68 E C 1.883 178.526 176.600 0.072 0.000 1.004 68 E CA 1.343 57.774 56.400 0.052 0.000 0.805 68 E CB -0.037 29.699 29.700 0.059 0.000 0.744 68 E HN 0.357 nan 8.360 nan 0.000 0.451 69 A N 0.666 123.559 122.820 0.122 0.000 1.902 69 A HA -0.161 4.160 4.320 0.000 0.000 0.217 69 A C 2.167 179.787 177.584 0.061 0.000 1.181 69 A CA 1.037 53.144 52.037 0.115 0.000 0.623 69 A CB -0.552 18.580 19.000 0.219 0.000 0.818 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 L N -0.922 120.338 121.223 0.062 0.000 2.093 70 L HA -0.173 4.167 4.340 0.000 0.000 0.208 70 L C 2.554 179.436 176.870 0.019 0.000 1.085 70 L CA 1.549 56.408 54.840 0.033 0.000 0.755 70 L CB -0.386 41.692 42.059 0.031 0.000 0.904 70 L HN 0.398 nan 8.230 nan 0.000 0.435 71 K N -0.143 120.269 120.400 0.019 0.000 2.057 71 K HA -0.183 4.137 4.320 0.000 0.000 0.207 71 K C 2.055 178.661 176.600 0.009 0.000 1.049 71 K CA 1.047 57.340 56.287 0.010 0.000 0.931 71 K CB -0.046 32.459 32.500 0.008 0.000 0.714 71 K HN -0.010 nan 8.250 nan 0.000 0.440 72 K N 1.043 121.452 120.400 0.015 0.000 2.160 72 K HA -0.089 4.231 4.320 0.000 0.000 0.206 72 K C 1.804 178.406 176.600 0.004 0.000 1.047 72 K CA 1.231 57.524 56.287 0.010 0.000 0.930 72 K CB -0.234 32.276 32.500 0.016 0.000 0.720 72 K HN 0.197 nan 8.250 nan 0.000 0.450 73 I N -0.642 119.930 120.570 0.003 0.000 2.296 73 I HA -0.078 4.093 4.170 0.000 0.000 0.242 73 I C 0.542 176.659 176.117 0.001 0.000 1.087 73 I CA 0.676 61.975 61.300 -0.000 0.000 1.393 73 I CB 0.280 38.278 38.000 -0.004 0.000 1.093 73 I HN 0.105 nan 8.210 nan 0.000 0.421 74 D N -0.514 119.887 120.400 0.002 0.000 2.977 74 D HA 0.142 4.782 4.640 0.000 0.000 0.220 74 D C -2.157 174.144 176.300 0.002 0.000 1.267 74 D CA -1.538 52.463 54.000 0.001 0.000 0.884 74 D CB 2.631 43.432 40.800 0.002 0.000 1.667 74 D HN -0.198 nan 8.370 nan 0.000 0.536 75 P HA -0.108 nan 4.420 nan 0.000 0.216 75 P C 0.567 177.867 177.300 -0.001 0.000 1.150 75 P CA 0.962 64.062 63.100 -0.001 0.000 0.837 75 P CB 0.541 32.240 31.700 -0.002 0.000 0.786 76 D N -0.404 119.997 120.400 0.001 0.000 2.371 76 D HA 0.051 4.691 4.640 0.000 0.000 0.221 76 D C 1.102 177.404 176.300 0.003 0.000 0.986 76 D CA 0.547 54.548 54.000 0.002 0.000 0.899 76 D CB 0.024 40.825 40.800 0.003 0.000 0.902 76 D HN 0.286 nan 8.370 nan 0.000 0.530 77 L N -0.650 120.575 121.223 0.003 0.000 2.358 77 L HA 0.422 4.762 4.340 0.000 0.000 0.268 77 L C 1.095 177.967 176.870 0.003 0.000 1.032 77 L CA -0.847 53.996 54.840 0.005 0.000 0.805 77 L CB 1.266 43.328 42.059 0.005 0.000 1.253 77 L HN -0.009 nan 8.230 nan 0.000 0.452 78 G N 0.938 109.741 108.800 0.005 0.000 2.325 78 G HA2 -0.130 3.831 3.960 0.000 0.000 0.274 78 G HA3 -0.130 3.831 3.960 0.000 0.000 0.274 78 G C 0.349 175.240 174.900 -0.015 0.000 0.921 78 G CA 0.420 45.520 45.100 0.001 0.000 1.340 78 G HN 1.104 nan 8.290 nan 0.000 0.447 79 G N 0.132 108.916 108.800 -0.027 0.000 4.803 79 G HA2 0.676 4.636 3.960 0.000 0.000 0.266 79 G HA3 0.676 4.636 3.960 0.000 0.000 0.266 79 G C 0.042 174.884 174.900 -0.096 0.000 1.111 79 G CA 0.716 45.786 45.100 -0.050 0.000 0.874 79 G HN 1.513 nan 8.290 nan 0.000 0.555 80 T N -1.642 112.835 114.554 -0.128 0.000 3.071 80 T HA 0.681 5.031 4.350 0.000 0.000 0.311 80 T C -1.201 173.315 174.700 -0.307 0.000 1.042 80 T CA -0.630 61.305 62.100 -0.275 0.000 1.028 80 T CB 2.155 70.920 68.868 -0.171 0.000 1.068 80 T HN 0.221 nan 8.240 nan 0.000 0.451 81 L N 3.681 124.608 121.223 -0.493 0.000 2.541 81 L HA 0.521 4.861 4.340 0.000 0.000 0.266 81 L C -0.786 175.827 176.870 -0.429 0.000 0.966 81 L CA -0.923 53.730 54.840 -0.311 0.000 0.871 81 L CB 1.267 43.233 42.059 -0.156 0.000 1.232 81 L HN 0.799 nan 8.230 nan 0.000 0.408 82 F N 3.244 123.196 119.950 0.003 0.000 2.505 82 F HA 0.171 4.698 4.527 0.001 0.000 0.289 82 F C 0.998 176.799 175.800 0.001 0.000 1.101 82 F CA 0.072 58.074 58.000 0.003 0.000 1.446 82 F CB 0.601 39.604 39.000 0.005 0.000 1.123 82 F HN 0.128 nan 8.300 nan 0.000 0.564 83 V N -0.183 119.825 119.914 0.156 0.000 2.320 83 V HA 0.182 4.302 4.120 0.000 0.000 0.257 83 V C 0.879 176.998 176.094 0.042 0.000 0.996 83 V CA -0.568 61.785 62.300 0.089 0.000 0.928 83 V CB 0.116 31.989 31.823 0.083 0.000 1.169 83 V HN 0.182 nan 8.190 nan 0.000 0.475 84 S N 3.005 118.716 115.700 0.019 0.000 2.615 84 S HA -0.358 4.112 4.470 0.000 0.000 0.330 84 S C 1.820 176.417 174.600 -0.005 0.000 1.300 84 S CA 2.808 61.007 58.200 -0.002 0.000 1.166 84 S CB -0.452 62.745 63.200 -0.005 0.000 1.246 84 S HN 1.006 nan 8.310 nan 0.000 0.442 85 N N 1.794 120.494 118.700 0.000 0.000 2.501 85 N HA -0.029 4.712 4.740 0.000 0.000 0.195 85 N C -0.274 175.232 175.510 -0.006 0.000 1.213 85 N CA 0.501 53.547 53.050 -0.006 0.000 0.864 85 N CB -0.441 38.044 38.487 -0.004 0.000 0.999 85 N HN 0.501 nan 8.380 nan 0.000 0.454 86 S N 0.877 116.579 115.700 0.003 0.000 2.549 86 S HA 0.298 4.768 4.470 0.000 0.000 0.286 86 S C 0.344 174.935 174.600 -0.015 0.000 1.314 86 S CA -0.611 57.593 58.200 0.006 0.000 1.062 86 S CB 0.839 64.056 63.200 0.028 0.000 0.865 86 S HN 0.498 nan 8.310 nan 0.000 0.498 87 S N 1.142 116.832 115.700 -0.017 0.000 2.596 87 S HA 0.649 5.119 4.470 0.000 0.000 0.270 87 S C -1.096 173.485 174.600 -0.032 0.000 1.155 87 S CA -1.140 57.035 58.200 -0.041 0.000 0.827 87 S CB 0.759 63.928 63.200 -0.052 0.000 1.130 87 S HN 0.555 nan 8.310 nan 0.000 0.467 88 I N 1.356 121.894 120.570 -0.052 0.000 2.321 88 I HA 0.506 4.676 4.170 0.000 0.000 0.291 88 I C 0.015 176.112 176.117 -0.033 0.000 0.998 88 I CA -0.460 60.823 61.300 -0.027 0.000 1.227 88 I CB 0.972 38.954 38.000 -0.030 0.000 1.368 88 I HN 0.880 nan 8.210 nan 0.000 0.466 89 K N 7.913 128.307 120.400 -0.009 0.000 2.530 89 K HA 0.488 4.808 4.320 0.000 0.000 0.230 89 K C -2.664 173.939 176.600 0.005 0.000 1.002 89 K CA -1.391 54.886 56.287 -0.017 0.000 1.014 89 K CB 1.103 33.595 32.500 -0.014 0.000 1.286 89 K HN 0.248 nan 8.250 nan 0.000 0.480 90 P HA 0.109 nan 4.420 nan 0.000 0.276 90 P C -0.393 176.905 177.300 -0.003 0.000 1.243 90 P CA -0.178 62.926 63.100 0.007 0.000 0.768 90 P CB 1.143 32.826 31.700 -0.030 0.000 0.856 91 D N 3.026 123.436 120.400 0.018 0.000 2.370 91 D HA -0.215 4.426 4.640 0.000 0.000 0.190 91 D C 1.664 177.983 176.300 0.032 0.000 1.019 91 D CA 2.337 56.353 54.000 0.026 0.000 0.869 91 D CB -0.520 40.302 40.800 0.037 0.000 0.944 91 D HN 0.532 nan 8.370 nan 0.000 0.456 92 G N -1.080 107.735 108.800 0.024 0.000 3.562 92 G HA2 0.464 4.424 3.960 0.000 0.000 0.279 92 G HA3 0.464 4.424 3.960 0.000 0.000 0.279 92 G C 0.704 175.670 174.900 0.110 0.000 1.314 92 G CA 0.124 45.260 45.100 0.061 0.000 1.189 92 G HN 0.543 nan 8.290 nan 0.000 0.562 93 G N 0.172 109.012 108.800 0.066 0.000 2.668 93 G HA2 -0.226 3.734 3.960 0.000 0.000 0.266 93 G HA3 -0.226 3.734 3.960 0.000 0.000 0.266 93 G C -0.243 174.557 174.900 -0.166 0.000 1.328 93 G CA 0.223 45.263 45.100 -0.101 0.000 0.911 93 G HN 0.799 nan 8.290 nan 0.000 0.567 94 I N -1.325 119.019 120.570 -0.378 0.000 2.722 94 I HA 0.524 4.695 4.170 0.000 0.000 0.295 94 I C -0.246 175.790 176.117 -0.135 0.000 1.161 94 I CA -1.103 60.084 61.300 -0.188 0.000 1.032 94 I CB 2.394 40.300 38.000 -0.156 0.000 1.244 94 I HN 0.422 nan 8.210 nan 0.000 0.421 95 V N 4.228 124.161 119.914 0.031 0.000 2.540 95 V HA 0.485 4.605 4.120 0.000 0.000 0.302 95 V C -0.492 175.697 176.094 0.157 0.000 1.035 95 V CA -0.494 61.890 62.300 0.140 0.000 0.873 95 V CB 1.891 33.831 31.823 0.195 0.000 0.992 95 V HN 0.730 nan 8.190 nan 0.000 0.428 96 E N 2.164 122.483 120.200 0.197 0.000 2.343 96 E HA 0.705 5.055 4.350 0.000 0.000 0.270 96 E C -1.113 175.633 176.600 0.242 0.000 0.895 96 E CA -0.787 55.755 56.400 0.236 0.000 0.767 96 E CB 2.844 32.716 29.700 0.287 0.000 1.248 96 E HN 0.578 nan 8.360 nan 0.000 0.440 97 V N -0.961 118.955 119.914 0.003 0.000 2.975 97 V HA 0.543 4.664 4.120 0.000 0.000 0.318 97 V C -0.326 175.518 176.094 -0.418 0.000 1.077 97 V CA -0.932 61.111 62.300 -0.428 0.000 1.000 97 V CB 1.534 32.995 31.823 -0.602 0.000 1.066 97 V HN 0.577 nan 8.190 nan 0.000 0.452 98 K N 2.436 122.375 120.400 -0.768 0.000 2.316 98 K HA 0.291 4.611 4.320 0.000 0.000 0.267 98 K C -0.396 175.848 176.600 -0.594 0.000 1.025 98 K CA -0.546 55.117 56.287 -1.040 0.000 0.896 98 K CB 0.598 32.286 32.500 -1.354 0.000 1.124 98 K HN 1.047 nan 8.250 nan 0.000 0.451 99 D N 2.908 123.024 120.400 -0.474 0.000 2.360 99 D HA -0.044 4.596 4.640 0.000 0.000 0.242 99 D C 0.292 176.352 176.300 -0.401 0.000 1.184 99 D CA -0.132 53.632 54.000 -0.394 0.000 0.930 99 D CB 0.849 41.443 40.800 -0.342 0.000 1.161 99 D HN 0.435 nan 8.370 nan 0.000 0.447 100 D N -0.176 119.936 120.400 -0.480 0.000 2.239 100 D HA -0.224 4.416 4.640 0.000 0.000 0.202 100 D C 0.863 177.004 176.300 -0.264 0.000 0.993 100 D CA 1.296 55.042 54.000 -0.422 0.000 0.874 100 D CB -0.355 40.118 40.800 -0.545 0.000 0.922 100 D HN 0.573 nan 8.370 nan 0.000 0.464 101 Y N -1.041 119.197 120.300 -0.102 0.000 2.532 101 Y HA 0.315 4.865 4.550 0.000 0.000 0.283 101 Y C 1.842 177.678 175.900 -0.105 0.000 1.181 101 Y CA -0.363 57.686 58.100 -0.086 0.000 1.256 101 Y CB 0.349 38.771 38.460 -0.065 0.000 1.112 101 Y HN -0.044 nan 8.280 nan 0.000 0.521 102 G N 0.032 108.787 108.800 -0.075 0.000 2.168 102 G HA2 -0.261 3.700 3.960 0.000 0.000 0.263 102 G HA3 -0.261 3.700 3.960 0.000 0.000 0.263 102 G C 0.113 174.901 174.900 -0.185 0.000 0.977 102 G CA 0.165 45.181 45.100 -0.139 0.000 0.659 102 G HN 0.302 nan 8.290 nan 0.000 0.533 103 E N -1.194 118.907 120.200 -0.165 0.000 2.292 103 E HA 0.616 4.966 4.350 0.000 0.000 0.258 103 E C -0.274 176.148 176.600 -0.297 0.000 1.115 103 E CA -0.833 55.509 56.400 -0.097 0.000 0.929 103 E CB 0.558 30.268 29.700 0.016 0.000 1.161 103 E HN 0.317 nan 8.360 nan 0.000 0.453 104 W N 0.776 122.077 121.300 0.001 0.000 2.529 104 W HA 0.343 5.004 4.660 0.001 0.000 0.321 104 W C 0.284 176.793 176.519 -0.016 0.000 1.047 104 W CA -0.621 56.714 57.345 -0.017 0.000 1.216 104 W CB 1.061 30.527 29.460 0.011 0.000 1.357 104 W HN -0.048 nan 8.180 nan 0.000 0.489 105 R N 2.146 122.729 120.500 0.139 0.000 2.589 105 R HA 0.546 4.886 4.340 0.000 0.000 0.293 105 R C -0.798 175.580 176.300 0.130 0.000 0.963 105 R CA -1.215 54.934 56.100 0.081 0.000 0.905 105 R CB 0.896 31.201 30.300 0.008 0.000 1.144 105 R HN 0.298 nan 8.270 nan 0.000 0.459 106 V N 2.077 122.057 119.914 0.109 0.000 2.555 106 V HA 0.084 4.204 4.120 0.000 0.000 0.286 106 V C 1.186 177.379 176.094 0.164 0.000 1.044 106 V CA -0.182 62.194 62.300 0.126 0.000 1.026 106 V CB 1.091 32.963 31.823 0.081 0.000 0.981 106 V HN 0.578 nan 8.190 nan 0.000 0.480 107 V N 4.095 124.093 119.914 0.141 0.000 3.359 107 V HA 0.378 4.499 4.120 0.000 0.000 0.245 107 V C -0.019 176.122 176.094 0.078 0.000 1.247 107 V CA 0.356 62.738 62.300 0.137 0.000 1.145 107 V CB 0.965 32.870 31.823 0.138 0.000 0.906 107 V HN 0.639 nan 8.190 nan 0.000 0.464 108 L N 0.274 121.525 121.223 0.046 0.000 2.588 108 L HA 0.641 4.981 4.340 0.000 0.000 0.263 108 L C -1.545 175.292 176.870 -0.055 0.000 0.935 108 L CA -0.134 54.695 54.840 -0.017 0.000 0.891 108 L CB 2.197 44.248 42.059 -0.013 0.000 1.318 108 L HN -0.133 nan 8.230 nan 0.000 0.409 109 V N 4.570 124.388 119.914 -0.160 0.000 2.357 109 V HA 0.860 4.980 4.120 0.000 0.000 0.281 109 V C 0.072 175.908 176.094 -0.430 0.000 1.015 109 V CA -0.199 61.946 62.300 -0.260 0.000 0.827 109 V CB 1.281 32.930 31.823 -0.290 0.000 1.018 109 V HN 0.894 nan 8.190 nan 0.000 0.432 110 A N 4.081 126.751 122.820 -0.249 0.000 2.325 110 A HA 0.952 5.272 4.320 0.000 0.000 0.333 110 A C -0.447 177.040 177.584 -0.162 0.000 1.155 110 A CA -0.536 51.385 52.037 -0.193 0.000 0.814 110 A CB 1.576 20.586 19.000 0.017 0.000 1.206 110 A HN 0.832 nan 8.150 nan 0.000 0.482 111 E N 0.011 120.146 120.200 -0.107 0.000 2.352 111 E HA 0.613 4.964 4.350 0.000 0.000 0.280 111 E C -1.300 175.359 176.600 0.098 0.000 0.930 111 E CA -0.552 55.841 56.400 -0.012 0.000 0.765 111 E CB 1.982 31.665 29.700 -0.028 0.000 1.219 111 E HN 1.115 nan 8.360 nan 0.000 0.434 112 A N 3.377 126.278 122.820 0.135 0.000 2.398 112 A HA 0.729 5.050 4.320 0.000 0.000 0.301 112 A C -1.350 176.378 177.584 0.241 0.000 1.041 112 A CA -0.799 51.358 52.037 0.200 0.000 0.711 112 A CB 1.407 20.531 19.000 0.208 0.000 1.240 112 A HN 0.392 nan 8.150 nan 0.000 0.420 113 K N 0.471 121.016 120.400 0.243 0.000 2.208 113 K HA 0.650 4.970 4.320 0.000 0.000 0.247 113 K C -0.694 176.172 176.600 0.443 0.000 0.953 113 K CA -0.405 56.068 56.287 0.308 0.000 0.837 113 K CB 1.048 33.670 32.500 0.203 0.000 1.131 113 K HN 0.690 nan 8.250 nan 0.000 0.431 114 H N -0.003 119.203 119.070 0.226 0.000 2.510 114 H HA 0.192 4.748 4.556 0.000 0.000 0.266 114 H C -0.643 174.828 175.328 0.240 0.000 1.146 114 H CA -0.300 55.892 56.048 0.240 0.000 0.993 114 H CB 0.363 30.222 29.762 0.162 0.000 1.727 114 H HN 0.331 nan 8.280 nan 0.000 0.590 115 Q N 0.979 121.015 119.800 0.393 0.000 2.239 115 Q HA 0.296 4.636 4.340 0.000 0.000 0.286 115 Q C 0.445 176.482 176.000 0.061 0.000 1.102 115 Q CA 1.040 56.963 55.803 0.200 0.000 0.936 115 Q CB 0.549 29.376 28.738 0.149 0.000 1.127 115 Q HN 0.790 nan 8.270 nan 0.000 0.380 116 G N 2.100 110.924 108.800 0.041 0.000 2.563 116 G HA2 0.026 3.986 3.960 0.000 0.000 0.068 116 G HA3 0.026 3.986 3.960 0.000 0.000 0.068 116 G C -0.949 173.968 174.900 0.027 0.000 1.001 116 G CA -0.128 44.974 45.100 0.004 0.000 1.188 116 G HN 0.539 nan 8.290 nan 0.000 0.512 117 K N 0.192 120.617 120.400 0.042 0.000 3.244 117 K HA -0.126 4.194 4.320 0.000 0.000 0.269 117 K C -0.636 175.977 176.600 0.022 0.000 1.150 117 K CA 1.039 57.351 56.287 0.042 0.000 0.799 117 K CB -1.469 31.060 32.500 0.049 0.000 1.286 117 K HN 0.478 nan 8.250 nan 0.000 0.488 118 D N 0.042 120.451 120.400 0.015 0.000 2.514 118 D HA 0.170 4.810 4.640 0.000 0.000 0.225 118 D C 1.176 177.481 176.300 0.009 0.000 1.159 118 D CA 0.409 54.413 54.000 0.007 0.000 0.823 118 D CB 0.493 41.292 40.800 -0.003 0.000 1.097 118 D HN 0.537 nan 8.370 nan 0.000 0.519 119 I N -0.329 120.250 120.570 0.014 0.000 4.922 119 I HA 0.147 4.318 4.170 0.000 0.000 0.331 119 I C -0.487 175.638 176.117 0.014 0.000 1.260 119 I CA -0.074 61.233 61.300 0.012 0.000 1.366 119 I CB 1.243 39.250 38.000 0.012 0.000 1.386 119 I HN -0.274 nan 8.210 nan 0.000 0.483 120 I N 2.638 123.220 120.570 0.021 0.000 2.474 120 I HA 0.250 4.420 4.170 0.000 0.000 0.287 120 I C 0.736 176.866 176.117 0.021 0.000 1.048 120 I CA -0.046 61.267 61.300 0.022 0.000 1.383 120 I CB 0.208 38.228 38.000 0.033 0.000 1.412 120 I HN 0.209 nan 8.210 nan 0.000 0.531 131 R N 1.266 121.766 120.500 -0.000 0.000 2.641 131 R HA 0.612 4.953 4.340 0.000 0.000 0.269 131 R C 0.178 176.479 176.300 0.002 0.000 1.074 131 R CA 0.329 56.429 56.100 0.001 0.000 1.133 131 R CB 0.492 30.792 30.300 0.001 0.000 1.029 131 R HN 0.724 nan 8.270 nan 0.000 0.488 132 G N 0.615 109.417 108.800 0.003 0.000 2.890 132 G HA2 -0.026 3.934 3.960 0.000 0.000 0.189 132 G HA3 -0.026 3.934 3.960 0.000 0.000 0.189 132 G C 0.239 175.141 174.900 0.004 0.000 1.342 132 G CA 0.241 45.343 45.100 0.003 0.000 1.026 132 G HN 0.869 nan 8.290 nan 0.000 0.579 133 D N -0.956 119.447 120.400 0.004 0.000 2.190 133 D HA -0.123 4.517 4.640 0.000 0.000 0.200 133 D C 0.741 177.044 176.300 0.006 0.000 0.992 133 D CA 1.113 55.116 54.000 0.005 0.000 0.854 133 D CB 0.276 41.080 40.800 0.005 0.000 0.936 133 D HN 0.154 nan 8.370 nan 0.000 0.462 134 Q N 1.104 120.908 119.800 0.006 0.000 2.416 134 Q HA 0.232 4.573 4.340 0.000 0.000 0.279 134 Q C -1.075 174.929 176.000 0.006 0.000 1.101 134 Q CA -0.864 54.943 55.803 0.007 0.000 0.830 134 Q CB 1.865 30.609 28.738 0.010 0.000 1.402 134 Q HN 0.108 nan 8.270 nan 0.000 0.445 135 D N 0.804 121.207 120.400 0.006 0.000 2.278 135 D HA -0.062 4.578 4.640 0.000 0.000 0.234 135 D C 0.205 176.506 176.300 0.003 0.000 1.344 135 D CA -0.296 53.707 54.000 0.004 0.000 0.892 135 D CB 0.117 40.920 40.800 0.005 0.000 1.204 135 D HN 0.505 nan 8.370 nan 0.000 0.489 136 L N -0.635 120.589 121.223 0.001 0.000 2.453 136 L HA 0.141 4.481 4.340 0.000 0.000 0.272 136 L C -0.617 176.252 176.870 -0.001 0.000 1.182 136 L CA -0.112 54.727 54.840 -0.001 0.000 0.858 136 L CB 0.221 42.278 42.059 -0.003 0.000 1.120 136 L HN 0.351 nan 8.230 nan 0.000 0.474 137 M N 6.464 126.063 119.600 -0.001 0.000 2.435 137 M HA 0.352 4.833 4.480 0.000 0.000 0.344 137 M C 0.501 176.796 176.300 -0.007 0.000 1.329 137 M CA -0.101 55.198 55.300 -0.002 0.000 1.320 137 M CB -0.383 32.219 32.600 0.002 0.000 1.309 137 M HN 0.851 nan 8.290 nan 0.000 0.451 138 A N 1.400 124.213 122.820 -0.013 0.000 1.690 138 A HA 0.831 5.152 4.320 0.000 0.000 0.213 138 A C 0.364 177.930 177.584 -0.030 0.000 1.785 138 A CA 0.624 52.649 52.037 -0.019 0.000 1.230 138 A CB 0.417 19.407 19.000 -0.016 0.000 1.175 138 A HN 0.686 nan 8.150 nan 0.000 0.468 139 A N -1.313 121.490 122.820 -0.029 0.000 2.605 139 A HA 0.694 5.014 4.320 0.000 0.000 0.294 139 A C -0.265 177.302 177.584 -0.028 0.000 1.062 139 A CA 0.087 52.099 52.037 -0.040 0.000 0.682 139 A CB 0.599 19.576 19.000 -0.038 0.000 1.278 139 A HN 1.800 nan 8.150 nan 0.000 0.410 140 G N -0.592 108.188 108.800 -0.034 0.000 2.682 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 140 G C -0.727 174.169 174.900 -0.006 0.000 1.425 140 G CA -0.046 45.046 45.100 -0.013 0.000 0.807 140 G HN 1.342 nan 8.290 nan 0.000 0.482 141 N N -1.213 117.496 118.700 0.015 0.000 2.291 141 N HA 0.332 5.072 4.740 0.000 0.000 0.244 141 N C 1.395 176.939 175.510 0.057 0.000 1.216 141 N CA 0.676 53.746 53.050 0.033 0.000 0.879 141 N CB 1.300 39.803 38.487 0.026 0.000 1.167 141 N HN 0.547 nan 8.380 nan 0.000 0.515 142 A N 0.942 123.800 122.820 0.063 0.000 2.024 142 A HA -0.123 4.198 4.320 0.000 0.000 0.220 142 A C 1.804 179.458 177.584 0.117 0.000 1.164 142 A CA 1.497 53.584 52.037 0.083 0.000 0.643 142 A CB -0.730 18.323 19.000 0.089 0.000 0.806 142 A HN 0.458 nan 8.150 nan 0.000 0.451 143 I N -1.538 119.125 120.570 0.156 0.000 2.676 143 I HA -0.074 4.096 4.170 0.000 0.000 0.259 143 I C 1.576 177.776 176.117 0.139 0.000 1.194 143 I CA 1.243 62.660 61.300 0.195 0.000 1.473 143 I CB -0.952 37.258 38.000 0.350 0.000 1.096 143 I HN 0.263 nan 8.210 nan 0.000 0.443 144 E N 1.446 121.711 120.200 0.109 0.000 2.331 144 E HA -0.163 4.188 4.350 0.000 0.000 0.199 144 E C 1.924 178.578 176.600 0.091 0.000 1.008 144 E CA 0.527 56.979 56.400 0.086 0.000 0.843 144 E CB -0.260 29.477 29.700 0.062 0.000 0.761 144 E HN 0.546 nan 8.360 nan 0.000 0.507 145 R N 0.315 120.872 120.500 0.096 0.000 2.285 145 R HA -0.004 4.336 4.340 0.000 0.000 0.213 145 R C 1.588 177.959 176.300 0.118 0.000 1.068 145 R CA 0.505 56.668 56.100 0.106 0.000 1.004 145 R CB -0.029 30.326 30.300 0.091 0.000 0.873 145 R HN 0.004 nan 8.270 nan 0.000 0.467 146 S N 0.794 116.553 115.700 0.100 0.000 2.795 146 S HA -0.119 4.351 4.470 0.000 0.000 0.236 146 S C 1.192 175.823 174.600 0.052 0.000 0.973 146 S CA 0.711 58.956 58.200 0.074 0.000 0.982 146 S CB -0.569 62.668 63.200 0.062 0.000 0.786 146 S HN 0.545 nan 8.310 nan 0.000 0.538 147 H N 2.347 121.422 119.070 0.008 0.000 2.253 147 H HA -0.120 4.436 4.556 0.000 0.000 0.296 147 H C 2.104 177.428 175.328 -0.007 0.000 1.074 147 H CA 2.223 58.267 56.048 -0.006 0.000 1.263 147 H CB -0.196 29.567 29.762 0.001 0.000 1.363 147 H HN 0.302 nan 8.280 nan 0.000 0.489 148 K N -0.186 120.178 120.400 -0.060 0.000 1.977 148 K HA -0.219 4.101 4.320 0.000 0.000 0.218 148 K C 2.118 178.658 176.600 -0.101 0.000 1.051 148 K CA 1.847 58.067 56.287 -0.112 0.000 0.953 148 K CB -0.225 32.335 32.500 0.101 0.000 0.727 148 K HN 0.298 nan 8.250 nan 0.000 0.445 149 N N 0.628 119.326 118.700 -0.002 0.000 2.272 149 N HA -0.119 4.621 4.740 0.000 0.000 0.185 149 N C 1.707 177.227 175.510 0.017 0.000 1.014 149 N CA 1.128 54.212 53.050 0.057 0.000 0.870 149 N CB -0.051 38.518 38.487 0.136 0.000 0.975 149 N HN 0.330 nan 8.380 nan 0.000 0.433 150 I N -0.665 119.813 120.570 -0.153 0.000 2.522 150 I HA -0.079 4.091 4.170 0.000 0.000 0.240 150 I C 1.891 177.909 176.117 -0.164 0.000 1.078 150 I CA 0.314 61.403 61.300 -0.351 0.000 1.422 150 I CB -0.328 37.396 38.000 -0.459 0.000 1.188 150 I HN -0.063 nan 8.210 nan 0.000 0.442 151 S N 0.861 116.444 115.700 -0.195 0.000 2.392 151 S HA -0.221 4.249 4.470 0.000 0.000 0.232 151 S C 1.837 176.363 174.600 -0.124 0.000 1.041 151 S CA 1.469 59.554 58.200 -0.191 0.000 1.026 151 S CB -0.356 62.688 63.200 -0.260 0.000 0.845 151 S HN 0.389 nan 8.310 nan 0.000 0.465 152 E N 0.770 120.916 120.200 -0.090 0.000 2.077 152 E HA -0.075 4.275 4.350 0.000 0.000 0.193 152 E C 2.151 178.791 176.600 0.067 0.000 0.989 152 E CA 0.777 57.166 56.400 -0.018 0.000 0.800 152 E CB -0.304 29.389 29.700 -0.012 0.000 0.746 152 E HN 0.427 nan 8.360 nan 0.000 0.452 153 I N 1.029 121.676 120.570 0.128 0.000 2.202 153 I HA -0.168 4.002 4.170 0.000 0.000 0.242 153 I C 2.458 178.711 176.117 0.226 0.000 1.091 153 I CA 0.997 62.472 61.300 0.293 0.000 1.368 153 I CB -1.432 36.853 38.000 0.475 0.000 1.058 153 I HN -0.058 nan 8.210 nan 0.000 0.410 154 A N 0.992 123.804 122.820 -0.013 0.000 1.978 154 A HA -0.211 4.110 4.320 0.000 0.000 0.220 154 A C 2.101 179.541 177.584 -0.241 0.000 1.170 154 A CA 1.690 53.436 52.037 -0.485 0.000 0.636 154 A CB -0.628 17.826 19.000 -0.909 0.000 0.810 154 A HN 0.432 nan 8.150 nan 0.000 0.448 155 N N -1.081 117.562 118.700 -0.096 0.000 2.171 155 N HA -0.078 4.662 4.740 0.000 0.000 0.184 155 N C 1.458 176.992 175.510 0.041 0.000 1.021 155 N CA 1.253 54.279 53.050 -0.040 0.000 0.854 155 N CB -0.501 37.978 38.487 -0.013 0.000 0.994 155 N HN 0.622 nan 8.380 nan 0.000 0.426 156 F N 0.770 120.696 119.950 -0.041 0.000 2.333 156 F HA 0.016 4.544 4.527 0.001 0.000 0.300 156 F C 1.421 177.214 175.800 -0.012 0.000 1.083 156 F CA 0.825 58.818 58.000 -0.012 0.000 1.395 156 F CB 0.162 39.170 39.000 0.014 0.000 1.056 156 F HN -0.056 nan 8.300 nan 0.000 0.529 157 M N 0.183 119.678 119.600 -0.176 0.000 2.771 157 M HA 0.107 4.587 4.480 0.000 0.000 0.341 157 M C 0.796 176.979 176.300 -0.196 0.000 1.226 157 M CA -0.290 54.848 55.300 -0.270 0.000 0.955 157 M CB 0.610 33.105 32.600 -0.175 0.000 1.318 157 M HN 0.136 nan 8.290 nan 0.000 0.514 158 L N 0.367 121.499 121.223 -0.151 0.000 2.456 158 L HA -0.054 4.286 4.340 0.000 0.000 0.224 158 L C 1.940 178.762 176.870 -0.081 0.000 1.148 158 L CA 1.398 56.167 54.840 -0.118 0.000 0.825 158 L CB 0.089 42.099 42.059 -0.081 0.000 0.937 158 L HN 0.347 nan 8.230 nan 0.000 0.450 159 S N -3.048 112.601 115.700 -0.086 0.000 2.568 159 S HA 0.274 4.745 4.470 0.000 0.000 0.232 159 S C 0.476 175.065 174.600 -0.019 0.000 0.975 159 S CA -0.633 57.543 58.200 -0.040 0.000 0.949 159 S CB -0.047 63.129 63.200 -0.040 0.000 0.829 159 S HN 0.210 nan 8.310 nan 0.000 0.479 160 E N 1.264 121.439 120.200 -0.042 0.000 2.239 160 E HA 0.360 4.710 4.350 0.000 0.000 0.261 160 E C -0.602 176.047 176.600 0.082 0.000 1.016 160 E CA -0.485 55.931 56.400 0.025 0.000 0.882 160 E CB 1.675 31.330 29.700 -0.075 0.000 1.190 160 E HN 0.149 nan 8.360 nan 0.000 0.415 161 S N 0.427 116.258 115.700 0.218 0.000 2.506 161 S HA 0.121 4.591 4.470 0.000 0.000 0.245 161 S C -0.783 173.965 174.600 0.247 0.000 1.088 161 S CA -0.340 57.974 58.200 0.190 0.000 1.099 161 S CB -0.502 62.822 63.200 0.207 0.000 0.805 161 S HN 0.540 nan 8.310 nan 0.000 0.461 162 H N -2.962 116.125 119.070 0.028 0.000 3.024 162 H HA 0.457 5.013 4.556 0.000 0.000 0.324 162 H C -1.512 173.924 175.328 0.181 0.000 1.347 162 H CA -1.097 54.994 56.048 0.072 0.000 1.182 162 H CB 0.587 30.380 29.762 0.053 0.000 1.889 162 H HN 0.127 nan 8.280 nan 0.000 0.528 163 F N 3.219 123.136 119.950 -0.054 0.000 2.809 163 F HA 0.330 4.857 4.527 0.000 0.000 0.369 163 F C -2.434 173.385 175.800 0.032 0.000 1.225 163 F CA -2.387 55.569 58.000 -0.073 0.000 1.201 163 F CB 2.025 41.007 39.000 -0.029 0.000 1.527 163 F HN 0.395 nan 8.300 nan 0.000 0.565 164 P HA -0.083 nan 4.420 nan 0.000 0.249 164 P C -0.902 176.254 177.300 -0.240 0.000 1.686 164 P CA 0.374 63.431 63.100 -0.071 0.000 0.873 164 P CB -0.740 30.984 31.700 0.040 0.000 1.828 165 Y N 1.031 120.946 120.300 -0.641 0.000 2.350 165 Y HA 0.286 4.836 4.550 0.000 0.000 0.340 165 Y C -0.175 175.479 175.900 -0.410 0.000 1.006 165 Y CA -0.250 57.457 58.100 -0.654 0.000 1.166 165 Y CB 0.935 38.636 38.460 -1.266 0.000 1.168 165 Y HN -0.176 nan 8.280 nan 0.000 0.502 166 V N 7.911 127.542 119.914 -0.472 0.000 2.540 166 V HA 0.396 4.517 4.120 0.000 0.000 0.302 166 V C -0.595 175.244 176.094 -0.424 0.000 1.035 166 V CA -1.080 60.995 62.300 -0.375 0.000 0.873 166 V CB 1.773 33.345 31.823 -0.419 0.000 0.992 166 V HN 0.661 nan 8.190 nan 0.000 0.428 167 L N 4.585 125.594 121.223 -0.355 0.000 2.341 167 L HA 0.634 4.974 4.340 0.000 0.000 0.278 167 L C -1.482 175.120 176.870 -0.446 0.000 1.005 167 L CA -0.431 54.257 54.840 -0.253 0.000 0.818 167 L CB 1.930 43.952 42.059 -0.063 0.000 1.259 167 L HN 0.551 nan 8.230 nan 0.000 0.418 168 F N 4.866 124.724 119.950 -0.154 0.000 2.347 168 F HA 0.350 4.877 4.527 0.000 0.000 0.366 168 F C -0.188 175.545 175.800 -0.111 0.000 1.107 168 F CA -0.691 57.156 58.000 -0.255 0.000 1.058 168 F CB 1.169 39.811 39.000 -0.597 0.000 1.236 168 F HN 0.093 nan 8.300 nan 0.000 0.456 169 L N 3.166 124.427 121.223 0.064 0.000 2.326 169 L HA 0.436 4.776 4.340 0.000 0.000 0.278 169 L C -0.059 176.916 176.870 0.175 0.000 1.092 169 L CA -0.091 54.652 54.840 -0.162 0.000 0.810 169 L CB 1.290 42.873 42.059 -0.795 0.000 1.153 169 L HN 0.661 nan 8.230 nan 0.000 0.439 170 E N 1.542 121.842 120.200 0.166 0.000 2.307 170 E HA 0.590 4.941 4.350 0.000 0.000 0.280 170 E C -0.849 175.867 176.600 0.193 0.000 0.900 170 E CA -0.382 56.102 56.400 0.140 0.000 0.790 170 E CB 2.193 31.804 29.700 -0.148 0.000 1.261 170 E HN 0.812 nan 8.360 nan 0.000 0.405 171 G N 1.090 110.026 108.800 0.227 0.000 2.336 171 G HA2 0.035 3.995 3.960 0.000 0.000 0.300 171 G HA3 0.035 3.995 3.960 0.000 0.000 0.300 171 G C -0.374 174.574 174.900 0.080 0.000 1.375 171 G CA -0.169 45.023 45.100 0.153 0.000 0.885 171 G HN 0.466 nan 8.290 nan 0.000 0.599 172 S N -1.197 114.512 115.700 0.015 0.000 2.767 172 S HA 0.234 4.705 4.470 0.000 0.000 0.253 172 S C 0.673 175.226 174.600 -0.079 0.000 1.082 172 S CA 0.436 58.630 58.200 -0.011 0.000 1.148 172 S CB -0.365 62.832 63.200 -0.005 0.000 0.808 172 S HN 0.552 nan 8.310 nan 0.000 0.466 173 N N -0.288 118.300 118.700 -0.187 0.000 2.149 173 N HA 0.315 5.055 4.740 0.000 0.000 0.229 173 N C -0.607 174.654 175.510 -0.415 0.000 1.284 173 N CA -0.127 52.699 53.050 -0.375 0.000 0.864 173 N CB 0.521 38.626 38.487 -0.636 0.000 1.169 173 N HN 0.407 nan 8.380 nan 0.000 0.478 174 F N 1.955 121.944 119.950 0.065 0.000 2.701 174 F HA 0.407 4.934 4.527 0.001 0.000 0.315 174 F C -0.470 175.365 175.800 0.058 0.000 1.277 174 F CA -0.581 57.460 58.000 0.069 0.000 1.180 174 F CB 0.292 39.340 39.000 0.080 0.000 1.273 174 F HN -0.196 nan 8.300 nan 0.000 0.532 175 L N 1.017 122.348 121.223 0.181 0.000 2.292 175 L HA 0.280 4.620 4.340 0.000 0.000 0.284 175 L C 1.414 178.337 176.870 0.087 0.000 1.065 175 L CA -0.255 54.666 54.840 0.135 0.000 0.806 175 L CB 1.725 43.871 42.059 0.145 0.000 1.175 175 L HN 0.393 nan 8.230 nan 0.000 0.431 176 T N -1.241 113.276 114.554 -0.061 0.000 2.983 176 T HA 0.048 4.398 4.350 0.000 0.000 0.250 176 T C 0.515 174.798 174.700 -0.695 0.000 1.037 176 T CA -0.059 61.857 62.100 -0.307 0.000 1.142 176 T CB 0.042 68.801 68.868 -0.181 0.000 0.876 176 T HN 0.668 nan 8.240 nan 0.000 0.455 177 E N 1.309 121.330 120.200 -0.297 0.000 2.259 177 E HA 0.449 4.799 4.350 0.000 0.000 0.257 177 E C -0.630 176.038 176.600 0.113 0.000 0.998 177 E CA -1.195 55.108 56.400 -0.160 0.000 0.866 177 E CB 0.822 30.478 29.700 -0.074 0.000 1.220 177 E HN 0.149 nan 8.360 nan 0.000 0.415 178 N N 1.415 120.242 118.700 0.211 0.000 2.509 178 N HA 0.247 4.987 4.740 0.000 0.000 0.287 178 N C -0.782 174.780 175.510 0.088 0.000 1.121 178 N CA -0.448 52.714 53.050 0.187 0.000 0.977 178 N CB 1.115 39.700 38.487 0.163 0.000 1.167 178 N HN 0.669 nan 8.380 nan 0.000 0.476 179 I N -0.636 119.973 120.570 0.065 0.000 2.827 179 I HA 0.433 4.604 4.170 0.000 0.000 0.298 179 I C -1.573 174.560 176.117 0.027 0.000 1.235 179 I CA -0.531 60.790 61.300 0.035 0.000 1.021 179 I CB 1.586 39.600 38.000 0.024 0.000 1.259 179 I HN 0.434 nan 8.210 nan 0.000 0.427 180 S N 5.725 121.435 115.700 0.017 0.000 2.519 180 S HA 0.721 5.191 4.470 0.000 0.000 0.309 180 S C -0.989 173.615 174.600 0.007 0.000 1.100 180 S CA -0.479 57.728 58.200 0.012 0.000 1.059 180 S CB 1.027 64.233 63.200 0.010 0.000 1.008 180 S HN 0.549 nan 8.310 nan 0.000 0.478 181 I N 4.560 125.134 120.570 0.006 0.000 2.404 181 I HA 0.468 4.638 4.170 0.000 0.000 0.293 181 I C 0.402 176.521 176.117 0.003 0.000 0.992 181 I CA 0.169 61.471 61.300 0.004 0.000 1.149 181 I CB 1.670 39.673 38.000 0.004 0.000 1.315 181 I HN 0.606 nan 8.210 nan 0.000 0.446 182 T N 7.148 121.703 114.554 0.002 0.000 2.802 182 T HA 0.400 4.750 4.350 0.000 0.000 0.305 182 T C 0.141 174.842 174.700 0.001 0.000 1.053 182 T CA -0.355 61.745 62.100 0.001 0.000 1.058 182 T CB 0.433 69.301 68.868 0.000 0.000 0.988 182 T HN 0.736 nan 8.240 nan 0.000 0.539 183 R N 0.788 121.288 120.500 0.001 0.000 2.960 183 R HA 0.547 4.887 4.340 0.000 0.000 0.249 183 R C -2.090 174.211 176.300 0.001 0.000 1.192 183 R CA -1.741 54.360 56.100 0.001 0.000 1.035 183 R CB -0.136 30.165 30.300 0.001 0.000 1.234 183 R HN 0.231 nan 8.270 nan 0.000 0.493 184 P HA -0.149 nan 4.420 nan 0.000 0.213 184 P C -0.195 177.105 177.300 0.000 0.000 1.170 184 P CA 1.315 64.416 63.100 0.001 0.000 0.902 184 P CB -0.161 31.540 31.700 0.001 0.000 0.789 185 D N -1.310 119.090 120.400 0.000 0.000 2.564 185 D HA 0.346 4.986 4.640 0.000 0.000 0.226 185 D C 1.409 177.709 176.300 -0.000 0.000 1.149 185 D CA 0.297 54.297 54.000 0.000 0.000 0.994 185 D CB -0.720 40.080 40.800 -0.000 0.000 1.029 185 D HN 0.215 nan 8.370 nan 0.000 0.517 186 G N 3.262 112.062 108.800 -0.000 0.000 3.019 186 G HA2 -0.430 3.530 3.960 0.000 0.000 0.231 186 G HA3 -0.430 3.530 3.960 0.000 0.000 0.231 186 G C 0.898 175.798 174.900 -0.000 0.000 1.225 186 G CA 0.463 45.563 45.100 -0.000 0.000 0.845 186 G HN 0.548 nan 8.290 nan 0.000 0.527 187 R N 0.151 120.651 120.500 -0.000 0.000 2.500 187 R HA 0.275 4.615 4.340 0.000 0.000 0.281 187 R C 0.561 176.862 176.300 0.000 0.000 0.953 187 R CA 0.876 56.976 56.100 -0.000 0.000 1.108 187 R CB 0.729 31.029 30.300 -0.001 0.000 0.901 187 R HN 0.450 nan 8.270 nan 0.000 0.410 188 V N 6.401 126.315 119.914 0.000 0.000 2.370 188 V HA 0.122 4.242 4.120 0.000 0.000 0.279 188 V C -0.441 175.654 176.094 0.001 0.000 1.280 188 V CA -0.612 61.689 62.300 0.001 0.000 1.392 188 V CB 0.465 32.288 31.823 0.001 0.000 1.464 188 V HN 0.558 nan 8.190 nan 0.000 0.525 189 V N 3.145 123.059 119.914 0.001 0.000 2.890 189 V HA -0.126 3.994 4.120 0.000 0.000 0.294 189 V C 0.936 177.031 176.094 0.003 0.000 1.165 189 V CA 0.912 63.213 62.300 0.001 0.000 1.302 189 V CB -0.487 31.337 31.823 0.001 0.000 0.820 189 V HN 0.835 nan 8.190 nan 0.000 0.468 190 N N 5.566 124.266 118.700 0.001 0.000 2.589 190 N HA 0.339 5.079 4.740 0.000 0.000 0.232 190 N C -0.742 174.770 175.510 0.002 0.000 1.015 190 N CA -0.480 52.572 53.050 0.004 0.000 0.931 190 N CB 0.918 39.406 38.487 0.002 0.000 1.150 190 N HN 0.655 nan 8.380 nan 0.000 0.512 191 L N 2.455 123.683 121.223 0.009 0.000 2.283 191 L HA 0.273 4.613 4.340 0.000 0.000 0.287 191 L C 0.919 177.799 176.870 0.017 0.000 1.073 191 L CA -0.341 54.504 54.840 0.008 0.000 0.822 191 L CB 0.789 42.857 42.059 0.015 0.000 1.186 191 L HN 0.340 nan 8.230 nan 0.000 0.436 192 E N 2.564 122.756 120.200 -0.013 0.000 2.180 192 E HA -0.031 4.319 4.350 0.000 0.000 0.283 192 E C 0.682 177.241 176.600 -0.070 0.000 1.061 192 E CA -0.369 56.003 56.400 -0.048 0.000 0.861 192 E CB 0.626 30.266 29.700 -0.100 0.000 1.056 192 E HN 0.521 nan 8.360 nan 0.000 0.407 193 Y N 5.591 125.893 120.300 0.003 0.000 2.102 193 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 193 Y C 1.239 177.143 175.900 0.006 0.000 1.178 193 Y CA 2.074 60.178 58.100 0.007 0.000 1.146 193 Y CB -0.530 37.940 38.460 0.015 0.000 0.968 193 Y HN 0.514 nan 8.280 nan 0.000 0.504 194 N N 1.115 119.211 118.700 -1.005 0.000 2.441 194 N HA -0.018 4.722 4.740 0.000 0.000 0.225 194 N C -0.079 175.266 175.510 -0.275 0.000 1.208 194 N CA 0.572 53.248 53.050 -0.623 0.000 0.847 194 N CB -0.026 37.971 38.487 -0.818 0.000 1.121 194 N HN 0.325 nan 8.380 nan 0.000 0.479 195 S N -0.425 115.168 115.700 -0.178 0.000 2.528 195 S HA 0.365 4.836 4.470 0.000 0.000 0.277 195 S C 1.535 176.094 174.600 -0.069 0.000 1.297 195 S CA -0.358 57.778 58.200 -0.106 0.000 1.052 195 S CB 0.865 64.020 63.200 -0.074 0.000 0.917 195 S HN 0.411 nan 8.310 nan 0.000 0.492 196 G N 4.591 113.357 108.800 -0.057 0.000 2.446 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 196 G C 1.223 176.103 174.900 -0.033 0.000 1.168 196 G CA 1.030 46.108 45.100 -0.037 0.000 0.771 196 G HN 0.761 nan 8.290 nan 0.000 0.551 197 I N -0.466 120.084 120.570 -0.034 0.000 2.530 197 I HA -0.006 4.164 4.170 0.000 0.000 0.257 197 I C 1.873 177.967 176.117 -0.039 0.000 1.179 197 I CA 0.967 62.248 61.300 -0.032 0.000 1.440 197 I CB 0.109 38.092 38.000 -0.028 0.000 1.087 197 I HN 0.118 nan 8.210 nan 0.000 0.440 198 L N -0.396 120.802 121.223 -0.042 0.000 2.858 198 L HA 0.353 4.693 4.340 0.000 0.000 0.251 198 L C 0.314 177.146 176.870 -0.063 0.000 1.149 198 L CA 0.052 54.861 54.840 -0.051 0.000 0.955 198 L CB -0.327 41.709 42.059 -0.038 0.000 1.289 198 L HN 0.172 nan 8.230 nan 0.000 0.542 199 N N 0.281 118.955 118.700 -0.043 0.000 2.444 199 N HA 0.191 4.931 4.740 0.000 0.000 0.262 199 N C 0.145 175.631 175.510 -0.040 0.000 0.974 199 N CA -0.173 52.863 53.050 -0.023 0.000 0.933 199 N CB 1.038 39.559 38.487 0.056 0.000 1.137 199 N HN -0.042 nan 8.380 nan 0.000 0.498 200 R N 2.836 123.261 120.500 -0.125 0.000 2.472 200 R HA 0.083 4.423 4.340 0.000 0.000 0.279 200 R C 1.326 177.717 176.300 0.151 0.000 0.953 200 R CA -0.349 55.703 56.100 -0.080 0.000 1.088 200 R CB -0.478 29.675 30.300 -0.244 0.000 1.197 200 R HN 0.530 nan 8.270 nan 0.000 0.536 201 L N 1.258 122.641 121.223 0.267 0.000 2.131 201 L HA -0.099 4.241 4.340 0.000 0.000 0.210 201 L C 1.274 178.281 176.870 0.229 0.000 1.092 201 L CA 1.913 57.014 54.840 0.435 0.000 0.759 201 L CB -0.261 42.011 42.059 0.354 0.000 0.903 201 L HN -0.062 nan 8.230 nan 0.000 0.435 202 D N -0.742 119.751 120.400 0.154 0.000 2.350 202 D HA -0.102 4.538 4.640 0.000 0.000 0.216 202 D C 1.948 178.297 176.300 0.081 0.000 0.968 202 D CA 0.464 54.523 54.000 0.098 0.000 0.894 202 D CB 0.091 40.937 40.800 0.076 0.000 0.909 202 D HN 0.328 nan 8.370 nan 0.000 0.520 203 R N -0.431 120.132 120.500 0.105 0.000 2.200 203 R HA 0.044 4.385 4.340 0.000 0.000 0.208 203 R C 1.597 177.941 176.300 0.073 0.000 1.033 203 R CA 0.122 56.272 56.100 0.084 0.000 1.000 203 R CB -0.119 30.240 30.300 0.097 0.000 0.906 203 R HN 0.218 nan 8.270 nan 0.000 0.462 204 L N 0.684 121.961 121.223 0.089 0.000 2.354 204 L HA -0.005 4.335 4.340 0.000 0.000 0.212 204 L C 2.127 178.993 176.870 -0.006 0.000 1.091 204 L CA 1.414 56.278 54.840 0.040 0.000 0.828 204 L CB -0.684 41.394 42.059 0.032 0.000 0.973 204 L HN 0.175 nan 8.230 nan 0.000 0.461 205 T N -2.396 112.162 114.554 0.007 0.000 2.721 205 T HA -0.297 4.054 4.350 0.000 0.000 0.268 205 T C 1.910 176.573 174.700 -0.061 0.000 1.038 205 T CA 1.209 63.298 62.100 -0.019 0.000 1.145 205 T CB -0.800 68.072 68.868 0.007 0.000 0.858 205 T HN 0.281 nan 8.240 nan 0.000 0.459 206 A N 1.719 124.500 122.820 -0.064 0.000 2.131 206 A HA 0.308 4.628 4.320 0.000 0.000 0.220 206 A C 2.546 179.987 177.584 -0.239 0.000 1.158 206 A CA 1.421 53.385 52.037 -0.123 0.000 0.665 206 A CB -1.082 17.868 19.000 -0.083 0.000 0.795 206 A HN 0.752 nan 8.150 nan 0.000 0.460 207 A N 0.323 123.034 122.820 -0.182 0.000 2.239 207 A HA 0.017 4.337 4.320 0.000 0.000 0.209 207 A C 1.224 178.664 177.584 -0.240 0.000 1.171 207 A CA 1.253 53.165 52.037 -0.210 0.000 0.768 207 A CB -0.395 18.530 19.000 -0.124 0.000 0.790 207 A HN 0.746 nan 8.150 nan 0.000 0.478 208 N N -3.605 114.946 118.700 -0.248 0.000 2.116 208 N HA 0.030 4.771 4.740 0.000 0.000 0.230 208 N C -0.208 175.304 175.510 0.003 0.000 1.326 208 N CA -0.095 52.882 53.050 -0.122 0.000 0.867 208 N CB -0.650 37.819 38.487 -0.031 0.000 1.174 208 N HN 0.255 nan 8.380 nan 0.000 0.506 209 Y N 0.463 120.756 120.300 -0.012 0.000 4.134 209 Y HA -0.137 4.414 4.550 0.001 0.000 0.234 209 Y C 1.481 177.373 175.900 -0.013 0.000 1.200 209 Y CA 0.791 58.881 58.100 -0.016 0.000 1.958 209 Y CB -1.675 36.772 38.460 -0.021 0.000 1.605 209 Y HN 0.425 nan 8.280 nan 0.000 0.690 210 G N -1.087 107.752 108.800 0.066 0.000 2.184 210 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 210 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 210 G C 0.428 175.353 174.900 0.042 0.000 0.975 210 G CA 0.401 45.529 45.100 0.047 0.000 0.642 210 G HN 0.448 nan 8.290 nan 0.000 0.536 211 M N 1.357 120.990 119.600 0.055 0.000 2.167 211 M HA 0.255 4.736 4.480 0.000 0.000 0.300 211 M C -1.526 174.770 176.300 -0.005 0.000 1.171 211 M CA -1.169 54.152 55.300 0.034 0.000 1.171 211 M CB -0.365 32.268 32.600 0.055 0.000 1.396 211 M HN -0.039 nan 8.290 nan 0.000 0.466 212 P HA 0.042 nan 4.420 nan 0.000 0.260 212 P C -0.622 176.618 177.300 -0.100 0.000 1.185 212 P CA 0.681 63.752 63.100 -0.047 0.000 0.763 212 P CB -0.150 31.526 31.700 -0.040 0.000 0.776 213 I N 3.246 123.755 120.570 -0.103 0.000 2.754 213 I HA -0.056 4.114 4.170 0.000 0.000 0.285 213 I C 1.010 176.985 176.117 -0.237 0.000 1.166 213 I CA 0.150 61.357 61.300 -0.155 0.000 1.417 213 I CB -0.158 37.787 38.000 -0.091 0.000 1.382 213 I HN 0.477 nan 8.210 nan 0.000 0.588 214 N N 3.038 121.462 118.700 -0.460 0.000 2.681 214 N HA -0.177 4.563 4.740 0.000 0.000 0.259 214 N C -0.754 174.430 175.510 -0.543 0.000 1.066 214 N CA 0.685 53.318 53.050 -0.694 0.000 0.717 214 N CB -0.613 37.792 38.487 -0.137 0.000 0.885 214 N HN 0.623 nan 8.380 nan 0.000 0.547 215 S N 0.303 115.594 115.700 -0.682 0.000 2.535 215 S HA 0.272 4.742 4.470 0.000 0.000 0.272 215 S C -0.578 173.973 174.600 -0.082 0.000 1.149 215 S CA -0.841 57.235 58.200 -0.207 0.000 0.888 215 S CB 1.217 64.346 63.200 -0.119 0.000 1.110 215 S HN 0.341 nan 8.310 nan 0.000 0.463 216 N N 4.208 122.978 118.700 0.117 0.000 2.744 216 N HA 0.119 4.860 4.740 0.000 0.000 0.290 216 N C -0.245 175.309 175.510 0.073 0.000 1.206 216 N CA 0.019 53.158 53.050 0.148 0.000 1.119 216 N CB -0.776 37.799 38.487 0.147 0.000 1.449 216 N HN 0.623 nan 8.380 nan 0.000 0.514 217 L N 2.203 123.452 121.223 0.044 0.000 2.821 217 L HA 0.132 4.472 4.340 0.000 0.000 0.239 217 L C 1.685 178.596 176.870 0.069 0.000 1.391 217 L CA -0.430 54.438 54.840 0.046 0.000 1.231 217 L CB -0.423 41.657 42.059 0.034 0.000 1.598 217 L HN 0.553 nan 8.230 nan 0.000 0.428 218 C N 0.220 119.565 119.300 0.074 0.000 2.467 218 C HA 0.097 4.557 4.460 0.000 0.000 0.279 218 C C 1.433 176.504 174.990 0.135 0.000 1.347 218 C CA -0.073 59.003 59.018 0.098 0.000 1.748 218 C CB -0.261 27.532 27.740 0.088 0.000 1.977 218 C HN 0.461 nan 8.230 nan 0.000 0.501 219 I N 3.084 123.713 120.570 0.098 0.000 2.396 219 I HA 0.150 4.321 4.170 0.000 0.000 0.289 219 I C -0.426 175.728 176.117 0.061 0.000 1.056 219 I CA -0.113 61.242 61.300 0.092 0.000 1.365 219 I CB 0.306 38.345 38.000 0.065 0.000 1.407 219 I HN 0.304 nan 8.210 nan 0.000 0.509 220 N N 6.651 125.371 118.700 0.032 0.000 2.411 220 N HA -0.031 4.710 4.740 0.000 0.000 0.261 220 N C -0.145 175.261 175.510 -0.173 0.000 1.248 220 N CA 0.242 53.224 53.050 -0.114 0.000 0.885 220 N CB 0.492 38.817 38.487 -0.271 0.000 1.062 220 N HN 0.481 nan 8.380 nan 0.000 0.471 221 K N 3.389 123.687 120.400 -0.170 0.000 2.264 221 K HA 0.198 4.518 4.320 0.000 0.000 0.277 221 K C -0.960 175.532 176.600 -0.180 0.000 1.067 221 K CA -0.390 55.835 56.287 -0.104 0.000 0.900 221 K CB 0.067 32.533 32.500 -0.057 0.000 1.124 221 K HN 0.232 nan 8.250 nan 0.000 0.469 222 F N 4.515 124.447 119.950 -0.029 0.000 2.439 222 F HA 0.103 4.630 4.527 0.001 0.000 0.356 222 F C 0.343 176.117 175.800 -0.044 0.000 1.161 222 F CA -0.451 57.527 58.000 -0.038 0.000 1.151 222 F CB 0.714 39.702 39.000 -0.019 0.000 1.222 222 F HN 0.205 nan 8.300 nan 0.000 0.558 223 V N 3.586 123.542 119.914 0.070 0.000 3.214 223 V HA 0.238 4.359 4.120 0.000 0.000 0.306 223 V C 0.033 176.176 176.094 0.083 0.000 1.078 223 V CA -0.665 61.656 62.300 0.034 0.000 1.077 223 V CB 1.648 33.435 31.823 -0.060 0.000 1.121 223 V HN 0.672 nan 8.190 nan 0.000 0.468 224 N N 0.705 119.452 118.700 0.079 0.000 2.478 224 N HA 0.284 5.025 4.740 0.000 0.000 0.291 224 N C -1.891 173.701 175.510 0.136 0.000 1.090 224 N CA -0.441 52.663 53.050 0.089 0.000 0.911 224 N CB 1.548 40.070 38.487 0.058 0.000 1.546 224 N HN 0.825 nan 8.380 nan 0.000 0.500 225 H N 2.634 121.706 119.070 0.003 0.000 2.658 225 H HA 0.293 4.849 4.556 0.001 0.000 0.337 225 H C -0.490 174.839 175.328 0.001 0.000 1.009 225 H CA -0.145 55.903 56.048 -0.000 0.000 1.231 225 H CB 0.772 30.532 29.762 -0.003 0.000 1.508 225 H HN 0.566 nan 8.280 nan 0.000 0.517 226 K N 4.208 124.442 120.400 -0.278 0.000 3.393 226 K HA -0.258 4.062 4.320 0.000 0.000 0.272 226 K C -0.471 176.081 176.600 -0.081 0.000 1.004 226 K CA 1.294 57.459 56.287 -0.203 0.000 0.764 226 K CB -1.291 31.090 32.500 -0.198 0.000 1.373 226 K HN 1.159 nan 8.250 nan 0.000 0.458 227 D N -1.709 118.657 120.400 -0.056 0.000 3.099 227 D HA -0.163 4.477 4.640 0.000 0.000 0.213 227 D C -1.022 175.269 176.300 -0.014 0.000 1.121 227 D CA 1.689 55.670 54.000 -0.031 0.000 0.951 227 D CB -0.383 40.397 40.800 -0.032 0.000 1.102 227 D HN 0.319 nan 8.370 nan 0.000 0.423 228 K N 0.121 120.523 120.400 0.002 0.000 2.443 228 K HA 0.571 4.891 4.320 0.000 0.000 0.252 228 K C -0.498 176.129 176.600 0.046 0.000 0.933 228 K CA -0.444 55.857 56.287 0.022 0.000 0.792 228 K CB 1.951 34.471 32.500 0.033 0.000 1.185 228 K HN 0.252 nan 8.250 nan 0.000 0.425 229 S N 2.668 118.393 115.700 0.043 0.000 2.567 229 S HA 0.397 4.867 4.470 0.000 0.000 0.262 229 S C 0.555 175.252 174.600 0.162 0.000 1.237 229 S CA -0.869 57.382 58.200 0.084 0.000 1.093 229 S CB -1.015 62.186 63.200 0.002 0.000 1.095 229 S HN 0.523 nan 8.310 nan 0.000 0.489 230 I N 0.541 121.192 120.570 0.135 0.000 2.428 230 I HA 0.468 4.638 4.170 0.000 0.000 0.289 230 I C 0.103 176.272 176.117 0.088 0.000 1.019 230 I CA -0.901 60.462 61.300 0.106 0.000 1.351 230 I CB 0.986 39.010 38.000 0.039 0.000 1.412 230 I HN 0.497 nan 8.210 nan 0.000 0.513 231 M N 6.833 126.452 119.600 0.031 0.000 2.146 231 M HA 0.465 4.945 4.480 0.000 0.000 0.357 231 M C -1.208 174.930 176.300 -0.270 0.000 1.261 231 M CA -0.425 54.718 55.300 -0.261 0.000 1.106 231 M CB 0.904 33.301 32.600 -0.337 0.000 1.612 231 M HN 0.636 nan 8.290 nan 0.000 0.470 232 L N 5.104 126.116 121.223 -0.352 0.000 2.322 232 L HA 0.433 4.773 4.340 0.000 0.000 0.279 232 L C -0.565 176.230 176.870 -0.126 0.000 1.036 232 L CA -0.648 54.011 54.840 -0.302 0.000 0.807 232 L CB 1.607 43.308 42.059 -0.597 0.000 1.226 232 L HN 0.683 nan 8.230 nan 0.000 0.433 233 Q N 2.541 122.385 119.800 0.072 0.000 2.339 233 Q HA 0.664 5.005 4.340 0.000 0.000 0.268 233 Q C -0.958 175.217 176.000 0.292 0.000 1.027 233 Q CA -0.480 55.337 55.803 0.023 0.000 0.759 233 Q CB 2.531 31.010 28.738 -0.431 0.000 1.244 233 Q HN 0.731 nan 8.270 nan 0.000 0.464 234 A N 1.635 124.700 122.820 0.410 0.000 2.350 234 A HA 0.849 5.169 4.320 0.000 0.000 0.324 234 A C -0.725 177.032 177.584 0.289 0.000 1.118 234 A CA -0.621 51.611 52.037 0.325 0.000 0.783 234 A CB 1.272 20.430 19.000 0.263 0.000 1.236 234 A HN 0.725 nan 8.150 nan 0.000 0.457 235 A N 1.680 124.578 122.820 0.129 0.000 2.320 235 A HA 0.562 4.882 4.320 0.000 0.000 0.287 235 A C 0.414 177.975 177.584 -0.038 0.000 1.181 235 A CA -0.299 51.715 52.037 -0.039 0.000 0.831 235 A CB -0.094 18.869 19.000 -0.063 0.000 1.102 235 A HN 0.922 nan 8.150 nan 0.000 0.513 236 S N 2.970 118.637 115.700 -0.054 0.000 2.519 236 S HA 0.146 4.616 4.470 0.000 0.000 0.320 236 S C 0.170 174.698 174.600 -0.120 0.000 1.179 236 S CA 0.155 58.310 58.200 -0.075 0.000 1.173 236 S CB -0.731 62.496 63.200 0.046 0.000 1.224 236 S HN 0.536 nan 8.310 nan 0.000 0.542 237 I N 4.267 124.725 120.570 -0.187 0.000 2.379 237 I HA 0.216 4.386 4.170 0.000 0.000 0.290 237 I C -0.356 175.594 176.117 -0.278 0.000 1.063 237 I CA -0.250 60.942 61.300 -0.180 0.000 1.351 237 I CB 0.238 38.157 38.000 -0.135 0.000 1.410 237 I HN 0.490 nan 8.210 nan 0.000 0.505 238 Y N 4.159 124.334 120.300 -0.210 0.000 2.496 238 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 238 Y C 0.568 176.549 175.900 0.135 0.000 1.140 238 Y CA -0.392 57.682 58.100 -0.043 0.000 1.166 238 Y CB 2.128 40.491 38.460 -0.163 0.000 1.249 238 Y HN 0.413 nan 8.280 nan 0.000 0.479 239 T N 1.468 116.305 114.554 0.472 0.000 3.159 239 T HA 0.164 4.514 4.350 0.000 0.000 0.343 239 T C -1.671 173.187 174.700 0.264 0.000 1.364 239 T CA -0.762 61.569 62.100 0.385 0.000 1.102 239 T CB 1.263 70.219 68.868 0.146 0.000 1.263 239 T HN 0.673 nan 8.240 nan 0.000 0.477 240 Q N 2.922 122.764 119.800 0.071 0.000 2.771 240 Q HA 0.470 4.810 4.340 0.000 0.000 0.239 240 Q C 1.237 177.188 176.000 -0.082 0.000 1.231 240 Q CA -0.221 55.432 55.803 -0.249 0.000 1.056 240 Q CB -0.144 28.171 28.738 -0.706 0.000 1.284 240 Q HN 0.913 nan 8.270 nan 0.000 0.558 241 G N 2.057 110.845 108.800 -0.019 0.000 3.135 241 G HA2 -0.155 3.806 3.960 0.000 0.000 0.208 241 G HA3 -0.155 3.806 3.960 0.000 0.000 0.208 241 G C 0.434 175.325 174.900 -0.015 0.000 1.212 241 G CA 0.422 45.528 45.100 0.010 0.000 0.928 241 G HN 0.719 nan 8.290 nan 0.000 0.500 242 D N -1.839 118.535 120.400 -0.043 0.000 2.407 242 D HA 0.183 4.823 4.640 0.000 0.000 0.208 242 D C 1.644 177.929 176.300 -0.024 0.000 1.083 242 D CA 0.731 54.709 54.000 -0.036 0.000 0.844 242 D CB -0.083 40.681 40.800 -0.060 0.000 0.967 242 D HN 0.401 nan 8.370 nan 0.000 0.506 243 G N 1.030 109.815 108.800 -0.024 0.000 2.308 243 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 243 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 243 G C 0.445 175.322 174.900 -0.038 0.000 1.032 243 G CA 0.113 45.207 45.100 -0.010 0.000 0.623 243 G HN 0.627 nan 8.290 nan 0.000 0.506 244 R N 2.397 122.854 120.500 -0.072 0.000 2.623 244 R HA 0.393 4.733 4.340 0.000 0.000 0.271 244 R C 0.946 177.160 176.300 -0.143 0.000 1.043 244 R CA 0.442 56.487 56.100 -0.091 0.000 1.083 244 R CB 0.375 30.613 30.300 -0.104 0.000 0.974 244 R HN 0.553 nan 8.270 nan 0.000 0.436 245 E N 4.114 124.259 120.200 -0.091 0.000 2.392 245 E HA -0.059 4.292 4.350 0.000 0.000 0.256 245 E C -0.885 175.646 176.600 -0.116 0.000 1.145 245 E CA -0.284 56.074 56.400 -0.069 0.000 0.929 245 E CB 0.341 30.063 29.700 0.037 0.000 0.998 245 E HN 0.572 nan 8.360 nan 0.000 0.442 246 W N 1.804 123.098 121.300 -0.010 0.000 2.322 246 W HA 0.022 4.682 4.660 -0.000 0.000 0.328 246 W C 0.763 177.266 176.519 -0.027 0.000 1.395 246 W CA 0.211 57.544 57.345 -0.020 0.000 1.267 246 W CB 0.376 29.799 29.460 -0.061 0.000 1.259 246 W HN 0.323 nan 8.180 nan 0.000 0.560 247 D N 3.259 123.791 120.400 0.220 0.000 2.374 247 D HA 0.004 4.644 4.640 0.000 0.000 0.240 247 D C 0.887 177.301 176.300 0.190 0.000 1.229 247 D CA 0.166 54.255 54.000 0.147 0.000 0.895 247 D CB 1.046 41.891 40.800 0.076 0.000 1.046 247 D HN 0.334 nan 8.370 nan 0.000 0.498 248 S N 3.826 119.596 115.700 0.117 0.000 2.389 248 S HA -0.300 4.170 4.470 0.000 0.000 0.231 248 S C 1.721 176.375 174.600 0.090 0.000 1.052 248 S CA 1.690 59.931 58.200 0.068 0.000 1.053 248 S CB -0.146 63.075 63.200 0.035 0.000 0.886 248 S HN 0.591 nan 8.310 nan 0.000 0.456 249 K N 1.599 122.052 120.400 0.089 0.000 2.089 249 K HA -0.061 4.260 4.320 0.000 0.000 0.210 249 K C 1.712 178.419 176.600 0.179 0.000 1.048 249 K CA 1.598 57.951 56.287 0.111 0.000 0.926 249 K CB -0.615 31.930 32.500 0.075 0.000 0.714 249 K HN 0.450 nan 8.250 nan 0.000 0.448 250 I N -0.110 120.566 120.570 0.177 0.000 2.406 250 I HA -0.142 4.028 4.170 0.000 0.000 0.249 250 I C 2.469 178.686 176.117 0.167 0.000 1.122 250 I CA 0.952 62.376 61.300 0.208 0.000 1.431 250 I CB -0.133 38.036 38.000 0.283 0.000 1.087 250 I HN 0.307 nan 8.210 nan 0.000 0.424 251 M N -0.155 119.493 119.600 0.079 0.000 2.346 251 M HA -0.266 4.214 4.480 0.000 0.000 0.263 251 M C 2.053 178.335 176.300 -0.031 0.000 1.064 251 M CA 1.755 56.916 55.300 -0.231 0.000 1.083 251 M CB -0.042 32.268 32.600 -0.484 0.000 1.399 251 M HN 0.203 nan 8.290 nan 0.000 0.435 252 F N 1.064 120.991 119.950 -0.038 0.000 2.074 252 F HA -0.138 4.390 4.527 0.000 0.000 0.293 252 F C 1.892 177.749 175.800 0.095 0.000 1.116 252 F CA 1.919 59.938 58.000 0.033 0.000 1.212 252 F CB -0.442 38.593 39.000 0.058 0.000 0.998 252 F HN 0.076 nan 8.300 nan 0.000 0.471 253 E N 0.658 120.890 120.200 0.054 0.000 2.085 253 E HA -0.196 4.154 4.350 0.000 0.000 0.194 253 E C 2.377 178.985 176.600 0.013 0.000 0.994 253 E CA 1.683 58.066 56.400 -0.028 0.000 0.801 253 E CB -0.432 29.288 29.700 0.033 0.000 0.743 253 E HN 0.449 nan 8.360 nan 0.000 0.453 254 I N 0.305 120.880 120.570 0.007 0.000 2.069 254 I HA -0.380 3.791 4.170 0.000 0.000 0.237 254 I C 2.349 178.432 176.117 -0.057 0.000 1.053 254 I CA 1.467 62.726 61.300 -0.069 0.000 1.311 254 I CB -0.290 37.603 38.000 -0.179 0.000 1.030 254 I HN 0.212 nan 8.210 nan 0.000 0.398 255 M N -0.735 118.856 119.600 -0.015 0.000 2.149 255 M HA -0.264 4.216 4.480 0.000 0.000 0.261 255 M C 2.325 178.586 176.300 -0.065 0.000 1.064 255 M CA 1.885 57.169 55.300 -0.026 0.000 1.102 255 M CB -0.485 32.119 32.600 0.007 0.000 1.369 255 M HN 0.188 nan 8.290 nan 0.000 0.408 256 F N 1.243 121.049 119.950 -0.239 0.000 2.293 256 F HA -0.203 4.325 4.527 0.000 0.000 0.300 256 F C 1.968 177.698 175.800 -0.117 0.000 1.086 256 F CA 1.704 59.552 58.000 -0.252 0.000 1.375 256 F CB -0.197 38.543 39.000 -0.434 0.000 1.045 256 F HN 0.161 nan 8.300 nan 0.000 0.516 257 D N 0.107 120.586 120.400 0.131 0.000 2.103 257 D HA -0.154 4.487 4.640 0.000 0.000 0.199 257 D C 2.276 178.597 176.300 0.036 0.000 0.978 257 D CA 1.387 55.454 54.000 0.110 0.000 0.829 257 D CB -0.091 40.766 40.800 0.096 0.000 0.981 257 D HN 0.149 nan 8.370 nan 0.000 0.464 258 I N 0.653 121.223 120.570 0.001 0.000 2.099 258 I HA -0.253 3.917 4.170 0.000 0.000 0.239 258 I C 2.421 178.513 176.117 -0.041 0.000 1.066 258 I CA 0.950 62.243 61.300 -0.011 0.000 1.324 258 I CB -1.459 36.518 38.000 -0.038 0.000 1.037 258 I HN 0.020 nan 8.210 nan 0.000 0.401 259 S N 1.080 116.715 115.700 -0.109 0.000 2.389 259 S HA -0.265 4.205 4.470 0.000 0.000 0.229 259 S C 2.097 176.594 174.600 -0.170 0.000 1.048 259 S CA 2.861 60.959 58.200 -0.169 0.000 1.117 259 S CB -0.898 62.084 63.200 -0.364 0.000 1.020 259 S HN 0.715 nan 8.310 nan 0.000 0.430 260 T N 0.830 115.267 114.554 -0.196 0.000 2.653 260 T HA -0.191 4.159 4.350 0.000 0.000 0.268 260 T C 1.818 176.475 174.700 -0.071 0.000 1.035 260 T CA 2.058 64.101 62.100 -0.095 0.000 1.154 260 T CB -1.508 67.406 68.868 0.077 0.000 0.862 260 T HN 0.455 nan 8.240 nan 0.000 0.441 261 T N 1.664 116.196 114.554 -0.036 0.000 2.881 261 T HA -0.043 4.308 4.350 0.000 0.000 0.270 261 T C 2.335 176.977 174.700 -0.098 0.000 1.068 261 T CA 1.213 63.291 62.100 -0.035 0.000 1.131 261 T CB -0.506 68.367 68.868 0.009 0.000 0.871 261 T HN 0.439 nan 8.240 nan 0.000 0.479 262 S N 1.101 116.742 115.700 -0.099 0.000 2.383 262 S HA 0.141 4.612 4.470 0.000 0.000 0.227 262 S C 1.895 176.324 174.600 -0.286 0.000 1.026 262 S CA 0.644 58.730 58.200 -0.190 0.000 0.981 262 S CB -0.291 62.922 63.200 0.022 0.000 0.818 262 S HN 0.402 nan 8.310 nan 0.000 0.472 263 L N 0.767 121.859 121.223 -0.218 0.000 2.313 263 L HA 0.060 4.400 4.340 0.000 0.000 0.214 263 L C 2.529 179.263 176.870 -0.227 0.000 1.119 263 L CA 0.610 55.292 54.840 -0.263 0.000 0.809 263 L CB -0.247 41.578 42.059 -0.390 0.000 0.933 263 L HN 0.174 nan 8.230 nan 0.000 0.449 264 R N 0.247 120.643 120.500 -0.174 0.000 2.092 264 R HA -0.104 4.237 4.340 0.000 0.000 0.231 264 R C 1.889 178.111 176.300 -0.130 0.000 1.119 264 R CA 1.517 57.547 56.100 -0.118 0.000 0.970 264 R CB -0.486 29.774 30.300 -0.067 0.000 0.864 264 R HN 0.140 nan 8.270 nan 0.000 0.440 265 V N -0.047 119.751 119.914 -0.193 0.000 2.649 265 V HA -0.028 4.092 4.120 0.000 0.000 0.248 265 V C 1.432 177.412 176.094 -0.190 0.000 1.054 265 V CA 0.702 62.888 62.300 -0.190 0.000 1.073 265 V CB -0.314 31.347 31.823 -0.271 0.000 0.699 265 V HN 0.142 nan 8.190 nan 0.000 0.463 266 L N 1.630 122.703 121.223 -0.250 0.000 2.645 266 L HA 0.268 4.608 4.340 0.000 0.000 0.235 266 L C 2.154 178.931 176.870 -0.154 0.000 1.150 266 L CA 1.020 55.745 54.840 -0.190 0.000 0.911 266 L CB -1.237 40.695 42.059 -0.212 0.000 1.077 266 L HN 0.275 nan 8.230 nan 0.000 0.438 267 G N 0.753 109.471 108.800 -0.137 0.000 2.514 267 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 267 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 267 G C 1.676 176.539 174.900 -0.061 0.000 1.198 267 G CA 0.883 45.910 45.100 -0.121 0.000 0.780 267 G HN 0.530 nan 8.290 nan 0.000 0.565 268 R N 0.046 120.546 120.500 0.000 0.000 2.127 268 R HA -0.054 4.286 4.340 0.000 0.000 0.238 268 R C 1.108 177.431 176.300 0.038 0.000 1.134 268 R CA 1.730 57.885 56.100 0.090 0.000 0.975 268 R CB -0.507 29.844 30.300 0.086 0.000 0.865 268 R HN 0.154 nan 8.270 nan 0.000 0.447 269 D N 0.338 120.699 120.400 -0.064 0.000 2.328 269 D HA 0.131 4.771 4.640 0.000 0.000 0.226 269 D C 1.418 177.555 176.300 -0.272 0.000 1.066 269 D CA 0.394 54.269 54.000 -0.209 0.000 0.861 269 D CB 0.445 41.120 40.800 -0.210 0.000 0.912 269 D HN 0.299 nan 8.370 nan 0.000 0.521 270 L N -1.485 119.647 121.223 -0.151 0.000 2.717 270 L HA 0.138 4.478 4.340 0.000 0.000 0.239 270 L C 1.787 178.635 176.870 -0.037 0.000 1.086 270 L CA -0.118 54.630 54.840 -0.153 0.000 0.897 270 L CB 0.037 41.989 42.059 -0.178 0.000 1.214 270 L HN -0.058 nan 8.230 nan 0.000 0.508 271 F N 2.775 122.653 119.950 -0.120 0.000 2.240 271 F HA -0.501 4.026 4.527 0.000 0.000 0.288 271 F C 2.599 178.365 175.800 -0.057 0.000 1.153 271 F CA 2.858 60.815 58.000 -0.072 0.000 1.327 271 F CB 0.005 38.972 39.000 -0.054 0.000 0.898 271 F HN 0.287 nan 8.300 nan 0.000 0.540 272 E N -0.231 120.165 120.200 0.325 0.000 2.153 272 E HA -0.312 4.038 4.350 0.000 0.000 0.194 272 E C 2.021 178.674 176.600 0.089 0.000 0.988 272 E CA 1.380 57.890 56.400 0.182 0.000 0.811 272 E CB -0.761 28.976 29.700 0.062 0.000 0.746 272 E HN 0.687 nan 8.360 nan 0.000 0.466 273 Q N 0.289 120.106 119.800 0.028 0.000 2.291 273 Q HA -0.062 4.279 4.340 0.000 0.000 0.206 273 Q C 1.990 177.999 176.000 0.014 0.000 0.976 273 Q CA 0.819 56.616 55.803 -0.009 0.000 0.875 273 Q CB 0.080 28.775 28.738 -0.071 0.000 0.927 273 Q HN 0.409 nan 8.270 nan 0.000 0.450 274 L N -1.058 120.181 121.223 0.027 0.000 2.307 274 L HA 0.017 4.358 4.340 0.000 0.000 0.211 274 L C 0.974 177.872 176.870 0.046 0.000 1.099 274 L CA 0.576 55.429 54.840 0.020 0.000 0.816 274 L CB 0.433 42.466 42.059 -0.043 0.000 0.952 274 L HN -0.020 nan 8.230 nan 0.000 0.455 275 T N -0.703 113.911 114.554 0.100 0.000 3.607 275 T HA 0.030 4.380 4.350 0.000 0.000 0.225 275 T C 1.418 176.165 174.700 0.078 0.000 0.904 275 T CA 0.355 62.528 62.100 0.121 0.000 0.962 275 T CB -0.177 68.826 68.868 0.225 0.000 1.221 275 T HN 0.298 nan 8.240 nan 0.000 0.641 276 S N -0.316 115.417 115.700 0.055 0.000 2.522 276 S HA 0.202 4.673 4.470 0.000 0.000 0.227 276 S C 0.603 175.225 174.600 0.037 0.000 0.986 276 S CA 0.075 58.299 58.200 0.041 0.000 0.929 276 S CB 0.204 63.425 63.200 0.035 0.000 0.769 276 S HN 0.344 nan 8.310 nan 0.000 0.529 277 K N 0.000 120.425 120.400 0.042 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.309 56.287 0.037 0.000 0.838 277 K CB 0.000 32.517 32.500 0.029 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543