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 2p6e_1_E DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNDDT SKFTXXXXXX XXDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.312 176.300 0.020 0.000 2.045 5 D CA 0.000 54.017 54.000 0.029 0.000 0.868 5 D CB 0.000 40.814 40.800 0.023 0.000 0.688 6 K N 1.570 121.984 120.400 0.023 0.000 3.100 6 K HA 0.608 4.924 4.320 -0.006 0.000 0.256 6 K C 0.374 176.994 176.600 0.032 0.000 1.146 6 K CA 0.303 56.600 56.287 0.018 0.000 1.233 6 K CB 1.056 33.566 32.500 0.016 0.000 1.226 6 K HN 0.143 nan 8.250 nan 0.000 0.442 7 A N 0.473 123.318 122.820 0.041 0.000 1.999 7 A HA 0.073 4.390 4.320 -0.006 0.000 0.190 7 A C 1.861 179.451 177.584 0.009 0.000 1.737 7 A CA -0.127 51.960 52.037 0.083 0.000 1.257 7 A CB 0.156 19.249 19.000 0.155 0.000 1.401 7 A HN 0.275 nan 8.150 nan 0.000 0.430 8 K N 0.785 121.187 120.400 0.004 0.000 2.217 8 K HA -0.048 4.268 4.320 -0.006 0.000 0.202 8 K C 1.935 178.469 176.600 -0.109 0.000 1.051 8 K CA 1.484 57.739 56.287 -0.054 0.000 0.952 8 K CB -0.062 32.437 32.500 -0.003 0.000 0.736 8 K HN 0.395 nan 8.250 nan 0.000 0.453 9 K N 0.588 120.945 120.400 -0.071 0.000 2.097 9 K HA -0.117 4.200 4.320 -0.006 0.000 0.205 9 K C 1.881 178.417 176.600 -0.108 0.000 1.050 9 K CA 1.048 57.292 56.287 -0.072 0.000 0.938 9 K CB 0.021 32.499 32.500 -0.037 0.000 0.718 9 K HN 0.091 nan 8.250 nan 0.000 0.442 10 L N 0.958 122.106 121.223 -0.125 0.000 2.156 10 L HA -0.090 4.246 4.340 -0.006 0.000 0.208 10 L C 2.517 179.183 176.870 -0.340 0.000 1.095 10 L CA 1.204 55.953 54.840 -0.152 0.000 0.770 10 L CB -0.262 41.765 42.059 -0.053 0.000 0.914 10 L HN 0.327 nan 8.230 nan 0.000 0.439 11 E N 0.136 119.978 120.200 -0.597 0.000 2.047 11 E HA -0.218 4.129 4.350 -0.006 0.000 0.191 11 E C 1.882 178.259 176.600 -0.370 0.000 0.987 11 E CA 1.126 57.004 56.400 -0.869 0.000 0.799 11 E CB 0.048 29.195 29.700 -0.922 0.000 0.752 11 E HN 0.506 nan 8.360 nan 0.000 0.449 12 N N 0.367 118.928 118.700 -0.231 0.000 2.069 12 N HA -0.172 4.565 4.740 -0.006 0.000 0.191 12 N C 1.949 177.395 175.510 -0.108 0.000 1.031 12 N CA 0.947 53.919 53.050 -0.130 0.000 0.852 12 N CB -0.167 38.265 38.487 -0.092 0.000 1.018 12 N HN 0.135 nan 8.380 nan 0.000 0.423 13 L N 1.042 122.198 121.223 -0.111 0.000 2.079 13 L HA -0.130 4.206 4.340 -0.006 0.000 0.210 13 L C 2.206 179.023 176.870 -0.088 0.000 1.081 13 L CA 1.006 55.796 54.840 -0.084 0.000 0.752 13 L CB -0.808 41.207 42.059 -0.073 0.000 0.896 13 L HN 0.172 nan 8.230 nan 0.000 0.433 14 L N -0.871 120.287 121.223 -0.109 0.000 2.141 14 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 14 L C 2.383 179.204 176.870 -0.081 0.000 1.094 14 L CA 1.643 56.432 54.840 -0.086 0.000 0.763 14 L CB -0.614 41.411 42.059 -0.057 0.000 0.908 14 L HN 0.227 nan 8.230 nan 0.000 0.437 15 K N -0.968 119.390 120.400 -0.070 0.000 2.025 15 K HA -0.089 4.227 4.320 -0.006 0.000 0.207 15 K C 1.994 178.570 176.600 -0.040 0.000 1.049 15 K CA 1.283 57.549 56.287 -0.036 0.000 0.933 15 K CB -0.235 32.249 32.500 -0.027 0.000 0.714 15 K HN 0.283 nan 8.250 nan 0.000 0.438 16 L N 0.898 122.092 121.223 -0.048 0.000 2.131 16 L HA -0.159 4.178 4.340 -0.006 0.000 0.210 16 L C 2.397 179.234 176.870 -0.054 0.000 1.092 16 L CA 0.720 55.539 54.840 -0.036 0.000 0.759 16 L CB -0.384 41.655 42.059 -0.034 0.000 0.903 16 L HN 0.169 nan 8.230 nan 0.000 0.435 17 L N -0.591 120.573 121.223 -0.099 0.000 2.093 17 L HA -0.195 4.142 4.340 -0.006 0.000 0.208 17 L C 2.185 178.873 176.870 -0.304 0.000 1.085 17 L CA 1.397 56.139 54.840 -0.163 0.000 0.755 17 L CB 0.000 41.955 42.059 -0.174 0.000 0.904 17 L HN 0.303 nan 8.230 nan 0.000 0.435 18 Q N -0.610 119.021 119.800 -0.283 0.000 2.246 18 Q HA 0.107 4.444 4.340 -0.006 0.000 0.202 18 Q C -0.132 175.906 176.000 0.064 0.000 0.883 18 Q CA -0.429 55.165 55.803 -0.349 0.000 0.952 18 Q CB 0.532 29.146 28.738 -0.206 0.000 1.078 18 Q HN 0.266 nan 8.270 nan 0.000 0.493 19 L N 2.932 124.186 121.223 0.051 0.000 2.513 19 L HA 0.010 4.346 4.340 -0.006 0.000 0.272 19 L C -0.137 176.839 176.870 0.177 0.000 1.187 19 L CA 0.564 55.466 54.840 0.103 0.000 0.895 19 L CB 0.142 42.234 42.059 0.056 0.000 1.147 19 L HN 0.255 nan 8.230 nan 0.000 0.483 20 N N 2.200 121.002 118.700 0.170 0.000 3.364 20 N HA 0.212 4.949 4.740 -0.006 0.000 0.294 20 N C -0.859 174.719 175.510 0.114 0.000 1.562 20 N CA -0.718 52.426 53.050 0.156 0.000 0.862 20 N CB 0.610 39.214 38.487 0.194 0.000 1.691 20 N HN 0.337 nan 8.380 nan 0.000 0.572 21 N N -0.438 118.317 118.700 0.093 0.000 2.282 21 N HA 0.126 4.862 4.740 -0.006 0.000 0.240 21 N C -1.292 174.260 175.510 0.071 0.000 1.182 21 N CA -0.202 52.893 53.050 0.076 0.000 0.874 21 N CB -0.182 38.340 38.487 0.058 0.000 1.126 21 N HN 0.546 nan 8.380 nan 0.000 0.516 22 D N 0.337 120.788 120.400 0.086 0.000 2.401 22 D HA 0.022 4.659 4.640 -0.006 0.000 0.254 22 D C -0.315 176.049 176.300 0.108 0.000 1.192 22 D CA 0.735 54.785 54.000 0.083 0.000 0.885 22 D CB 0.475 41.336 40.800 0.102 0.000 1.147 22 D HN 0.037 nan 8.370 nan 0.000 0.478 23 D N 2.935 123.397 120.400 0.104 0.000 2.804 23 D HA -0.001 4.635 4.640 -0.006 0.000 0.308 23 D C 0.977 177.381 176.300 0.174 0.000 1.371 23 D CA -0.029 54.047 54.000 0.126 0.000 0.823 23 D CB 0.831 41.690 40.800 0.098 0.000 1.126 23 D HN 0.395 nan 8.370 nan 0.000 0.467 24 T N -0.854 113.835 114.554 0.224 0.000 2.770 24 T HA -0.044 4.303 4.350 -0.006 0.000 0.263 24 T C 0.764 175.649 174.700 0.308 0.000 1.039 24 T CA 1.033 63.365 62.100 0.387 0.000 1.142 24 T CB 0.244 69.314 68.868 0.337 0.000 0.868 24 T HN -0.002 nan 8.240 nan 0.000 0.435 25 S N 0.047 115.894 115.700 0.244 0.000 2.548 25 S HA 0.477 4.944 4.470 -0.006 0.000 0.168 25 S C -0.531 174.176 174.600 0.178 0.000 1.068 25 S CA -0.774 57.535 58.200 0.182 0.000 1.129 25 S CB 0.962 64.278 63.200 0.193 0.000 1.435 25 S HN 0.353 nan 8.310 nan 0.000 0.410 26 K N 1.741 122.251 120.400 0.182 0.000 4.643 26 K HA 0.675 4.992 4.320 -0.006 0.000 0.226 26 K C -0.675 176.104 176.600 0.299 0.000 1.147 26 K CA -0.547 55.871 56.287 0.217 0.000 1.941 26 K CB -0.042 32.575 32.500 0.194 0.000 2.803 26 K HN 0.334 nan 8.250 nan 0.000 0.590 27 F N 1.357 121.356 119.950 0.081 0.000 2.388 27 F HA -0.189 4.335 4.527 -0.005 0.000 0.436 27 F C -1.120 174.735 175.800 0.091 0.000 1.174 27 F CA 0.676 58.720 58.000 0.073 0.000 1.408 27 F CB -1.388 37.648 39.000 0.060 0.000 2.118 27 F HN 0.335 nan 8.300 nan 0.000 0.768 38 H N 2.022 121.190 119.070 0.163 0.000 2.638 38 H HA 0.371 4.924 4.556 -0.006 0.000 0.242 38 H C 0.396 175.845 175.328 0.201 0.000 1.610 38 H CA 0.021 56.209 56.048 0.233 0.000 1.275 38 H CB 0.995 30.935 29.762 0.297 0.000 1.583 38 H HN 0.211 nan 8.280 nan 0.000 0.556 39 K N 0.807 121.358 120.400 0.253 0.000 2.439 39 K HA -0.083 4.234 4.320 -0.006 0.000 0.197 39 K C 1.154 177.876 176.600 0.204 0.000 1.041 39 K CA 0.745 57.143 56.287 0.185 0.000 0.970 39 K CB 0.398 32.978 32.500 0.134 0.000 0.773 39 K HN 0.276 nan 8.250 nan 0.000 0.479 40 F N -1.245 118.750 119.950 0.076 0.000 2.514 40 F HA 0.106 4.630 4.527 -0.005 0.000 0.281 40 F C 1.306 177.052 175.800 -0.090 0.000 1.060 40 F CA 0.014 57.975 58.000 -0.065 0.000 1.397 40 F CB -0.091 38.793 39.000 -0.193 0.000 1.129 40 F HN -0.079 nan 8.300 nan 0.000 0.620 41 W N 2.494 123.711 121.300 -0.137 0.000 2.595 41 W HA -0.008 4.649 4.660 -0.006 0.000 0.257 41 W C 2.473 178.864 176.519 -0.213 0.000 1.267 41 W CA 1.125 58.295 57.345 -0.291 0.000 1.300 41 W CB -0.127 29.238 29.460 -0.158 0.000 1.120 41 W HN 0.032 nan 8.180 nan 0.000 0.618 42 R N -0.040 120.518 120.500 0.096 0.000 2.148 42 R HA -0.087 4.250 4.340 -0.006 0.000 0.227 42 R C 1.616 177.899 176.300 -0.028 0.000 1.103 42 R CA 1.746 57.881 56.100 0.058 0.000 0.983 42 R CB -1.491 28.863 30.300 0.091 0.000 0.874 42 R HN 0.142 nan 8.270 nan 0.000 0.451 43 T N -2.085 112.395 114.554 -0.124 0.000 3.194 43 T HA 0.096 4.443 4.350 -0.006 0.000 0.251 43 T C 0.292 174.885 174.700 -0.178 0.000 1.132 43 T CA -0.222 61.794 62.100 -0.141 0.000 1.028 43 T CB 0.143 68.924 68.868 -0.146 0.000 0.976 43 T HN 0.093 nan 8.240 nan 0.000 0.535 44 Q N 1.992 121.690 119.800 -0.171 0.000 2.345 44 Q HA 0.386 4.723 4.340 -0.006 0.000 0.268 44 Q C -2.790 173.162 176.000 -0.080 0.000 1.054 44 Q CA -2.675 53.061 55.803 -0.112 0.000 0.835 44 Q CB 1.937 30.629 28.738 -0.077 0.000 1.339 44 Q HN 0.109 nan 8.270 nan 0.000 0.447 45 P HA 0.076 nan 4.420 nan 0.000 0.237 45 P C -0.592 176.518 177.300 -0.317 0.000 1.788 45 P CA 0.014 62.950 63.100 -0.274 0.000 1.061 45 P CB -0.230 31.259 31.700 -0.352 0.000 1.967 46 V N -1.206 118.632 119.914 -0.126 0.000 2.823 46 V HA 0.489 4.606 4.120 -0.006 0.000 0.312 46 V C 0.316 176.363 176.094 -0.078 0.000 1.072 46 V CA -1.641 60.620 62.300 -0.066 0.000 0.937 46 V CB 2.238 34.077 31.823 0.027 0.000 1.013 46 V HN 0.091 nan 8.190 nan 0.000 0.430 47 K N 1.653 122.011 120.400 -0.069 0.000 2.559 47 K HA -0.019 4.298 4.320 -0.006 0.000 0.279 47 K C -0.395 176.116 176.600 -0.148 0.000 0.967 47 K CA 0.368 56.605 56.287 -0.084 0.000 1.000 47 K CB 0.383 32.847 32.500 -0.059 0.000 0.890 47 K HN 0.973 nan 8.250 nan 0.000 0.501 48 D N 2.071 122.404 120.400 -0.112 0.000 2.277 48 D HA 0.133 4.770 4.640 -0.006 0.000 0.250 48 D C 0.896 177.139 176.300 -0.095 0.000 1.032 48 D CA -0.513 53.414 54.000 -0.122 0.000 0.947 48 D CB 0.682 41.470 40.800 -0.020 0.000 1.159 48 D HN 0.422 nan 8.370 nan 0.000 0.460 49 F N 0.220 120.177 119.950 0.012 0.000 2.161 49 F HA -0.185 4.339 4.527 -0.006 0.000 0.300 49 F C 1.897 177.703 175.800 0.009 0.000 1.089 49 F CA 1.172 59.180 58.000 0.013 0.000 1.282 49 F CB 0.183 39.196 39.000 0.021 0.000 1.010 49 F HN 0.379 nan 8.300 nan 0.000 0.485 50 D N -0.099 120.415 120.400 0.191 0.000 2.427 50 D HA -0.029 4.608 4.640 -0.006 0.000 0.224 50 D C -0.064 176.273 176.300 0.060 0.000 1.157 50 D CA 0.025 54.091 54.000 0.109 0.000 0.828 50 D CB -0.750 40.105 40.800 0.091 0.000 0.974 50 D HN 0.307 nan 8.370 nan 0.000 0.498 51 E N 1.362 121.588 120.200 0.044 0.000 2.089 51 E HA 0.083 4.430 4.350 -0.006 0.000 0.284 51 E C -0.361 176.246 176.600 0.012 0.000 1.023 51 E CA -0.594 55.815 56.400 0.016 0.000 0.819 51 E CB 0.759 30.456 29.700 -0.005 0.000 1.076 51 E HN -0.029 nan 8.360 nan 0.000 0.396 52 K N 3.680 124.085 120.400 0.008 0.000 2.322 52 K HA 0.171 4.487 4.320 -0.006 0.000 0.283 52 K C -0.939 175.658 176.600 -0.005 0.000 1.042 52 K CA -0.237 56.052 56.287 0.003 0.000 0.958 52 K CB 1.308 33.809 32.500 0.002 0.000 0.984 52 K HN 0.365 nan 8.250 nan 0.000 0.473 53 V N 4.873 124.784 119.914 -0.006 0.000 2.604 53 V HA 0.321 4.437 4.120 -0.006 0.000 0.305 53 V C -0.053 176.034 176.094 -0.011 0.000 1.043 53 V CA -0.377 61.915 62.300 -0.012 0.000 0.888 53 V CB 1.873 33.690 31.823 -0.010 0.000 0.995 53 V HN 0.671 nan 8.190 nan 0.000 0.429 54 V N 4.103 124.007 119.914 -0.017 0.000 3.054 54 V HA 0.337 4.454 4.120 -0.006 0.000 0.227 54 V C 0.962 177.044 176.094 -0.019 0.000 1.252 54 V CA 0.493 62.783 62.300 -0.016 0.000 1.279 54 V CB 0.020 31.833 31.823 -0.018 0.000 1.118 54 V HN 0.886 nan 8.190 nan 0.000 0.504 55 E N 2.091 122.274 120.200 -0.029 0.000 2.180 55 E HA 0.152 4.498 4.350 -0.006 0.000 0.283 55 E C -0.553 176.015 176.600 -0.052 0.000 1.061 55 E CA -0.105 56.273 56.400 -0.037 0.000 0.861 55 E CB 0.546 30.218 29.700 -0.047 0.000 1.056 55 E HN 0.519 nan 8.360 nan 0.000 0.407 56 E N 2.292 122.473 120.200 -0.030 0.000 2.331 56 E HA 0.537 4.884 4.350 -0.006 0.000 0.272 56 E C 0.023 176.518 176.600 -0.176 0.000 1.036 56 E CA -0.268 56.114 56.400 -0.028 0.000 0.864 56 E CB 1.570 31.348 29.700 0.129 0.000 1.035 56 E HN 0.730 nan 8.360 nan 0.000 0.408 57 G N 2.403 110.856 108.800 -0.579 0.000 2.341 57 G HA2 0.091 4.048 3.960 -0.006 0.000 0.293 57 G HA3 0.091 4.048 3.960 -0.006 0.000 0.293 57 G C -3.079 171.243 174.900 -0.962 0.000 1.298 57 G CA -1.136 43.451 45.100 -0.856 0.000 0.868 57 G HN 0.272 nan 8.290 nan 0.000 0.540 58 P HA 0.388 nan 4.420 nan 0.000 0.269 58 P C 0.578 177.775 177.300 -0.171 0.000 1.217 58 P CA -0.232 62.735 63.100 -0.222 0.000 0.783 58 P CB 0.827 32.553 31.700 0.044 0.000 0.898 59 I N -0.260 120.253 120.570 -0.095 0.000 2.594 59 I HA 0.015 4.182 4.170 -0.006 0.000 0.237 59 I C 0.565 176.630 176.117 -0.086 0.000 1.071 59 I CA 0.762 62.001 61.300 -0.102 0.000 1.427 59 I CB -0.324 37.611 38.000 -0.108 0.000 1.218 59 I HN 0.249 nan 8.210 nan 0.000 0.444 60 D N 2.718 123.071 120.400 -0.079 0.000 2.400 60 D HA 0.031 4.668 4.640 -0.006 0.000 0.238 60 D C -0.078 176.165 176.300 -0.095 0.000 1.157 60 D CA 0.015 53.969 54.000 -0.076 0.000 0.889 60 D CB 0.393 41.159 40.800 -0.057 0.000 1.199 60 D HN 0.190 nan 8.370 nan 0.000 0.436 61 K N 0.887 121.229 120.400 -0.098 0.000 2.380 61 K HA 0.218 4.535 4.320 -0.006 0.000 0.267 61 K C -2.423 174.064 176.600 -0.188 0.000 0.990 61 K CA -1.125 55.091 56.287 -0.118 0.000 0.946 61 K CB -0.445 31.998 32.500 -0.095 0.000 0.937 61 K HN 0.055 nan 8.250 nan 0.000 0.491 62 P HA 0.022 nan 4.420 nan 0.000 0.265 62 P C -0.932 176.132 177.300 -0.394 0.000 1.187 62 P CA 0.173 63.073 63.100 -0.333 0.000 0.766 62 P CB 0.510 32.068 31.700 -0.236 0.000 0.820 63 K N 0.404 120.384 120.400 -0.701 0.000 2.399 63 K HA 0.719 5.036 4.320 -0.006 0.000 0.260 63 K C -0.542 175.738 176.600 -0.534 0.000 1.049 63 K CA -0.769 55.172 56.287 -0.578 0.000 0.890 63 K CB 1.986 34.189 32.500 -0.494 0.000 1.430 63 K HN 0.448 nan 8.250 nan 0.000 0.459 64 T N -2.526 111.985 114.554 -0.073 0.000 2.906 64 T HA 0.286 4.633 4.350 -0.006 0.000 0.295 64 T C -2.449 172.469 174.700 0.364 0.000 1.075 64 T CA -2.029 60.183 62.100 0.186 0.000 1.005 64 T CB 1.782 70.695 68.868 0.076 0.000 1.136 64 T HN 0.137 nan 8.240 nan 0.000 0.498 65 P HA -0.237 nan 4.420 nan 0.000 0.218 65 P C 1.585 178.958 177.300 0.122 0.000 1.154 65 P CA 1.398 64.609 63.100 0.184 0.000 0.872 65 P CB 0.036 31.803 31.700 0.112 0.000 0.790 66 E N -0.835 119.425 120.200 0.100 0.000 2.401 66 E HA -0.176 4.171 4.350 -0.006 0.000 0.199 66 E C 0.645 177.283 176.600 0.063 0.000 1.023 66 E CA 1.063 57.500 56.400 0.062 0.000 0.859 66 E CB -0.939 28.787 29.700 0.043 0.000 0.780 66 E HN 0.338 nan 8.360 nan 0.000 0.523 67 D N 0.710 121.167 120.400 0.095 0.000 2.340 67 D HA 0.173 4.810 4.640 -0.006 0.000 0.220 67 D C 0.226 176.582 176.300 0.093 0.000 1.039 67 D CA 0.229 54.280 54.000 0.085 0.000 0.866 67 D CB 0.251 41.103 40.800 0.087 0.000 0.913 67 D HN 0.242 nan 8.370 nan 0.000 0.523 68 I N 0.077 120.701 120.570 0.090 0.000 2.433 68 I HA 0.073 4.239 4.170 -0.006 0.000 0.292 68 I C 0.391 176.521 176.117 0.021 0.000 1.001 68 I CA -0.679 60.656 61.300 0.058 0.000 1.119 68 I CB 2.166 40.194 38.000 0.047 0.000 1.289 68 I HN -0.311 nan 8.210 nan 0.000 0.438 69 S N 2.821 118.525 115.700 0.007 0.000 2.537 69 S HA -0.006 4.460 4.470 -0.006 0.000 0.286 69 S C 0.531 175.115 174.600 -0.026 0.000 1.299 69 S CA -0.288 57.908 58.200 -0.006 0.000 1.067 69 S CB 0.122 63.318 63.200 -0.007 0.000 0.864 69 S HN 0.691 nan 8.310 nan 0.000 0.494 70 D N 2.429 122.815 120.400 -0.023 0.000 2.342 70 D HA 0.101 4.738 4.640 -0.006 0.000 0.221 70 D C 0.292 176.567 176.300 -0.041 0.000 1.101 70 D CA -0.243 53.734 54.000 -0.038 0.000 0.837 70 D CB 0.024 40.806 40.800 -0.030 0.000 0.938 70 D HN 0.547 nan 8.370 nan 0.000 0.508 71 K N 0.835 121.216 120.400 -0.032 0.000 2.227 71 K HA 0.390 4.707 4.320 -0.006 0.000 0.280 71 K C -2.763 173.807 176.600 -0.050 0.000 1.041 71 K CA -1.854 54.419 56.287 -0.023 0.000 0.905 71 K CB 1.089 33.590 32.500 0.001 0.000 1.068 71 K HN -0.213 nan 8.250 nan 0.000 0.470 72 P HA 0.004 nan 4.420 nan 0.000 0.269 72 P C -0.538 176.753 177.300 -0.014 0.000 1.215 72 P CA -0.387 62.608 63.100 -0.174 0.000 0.780 72 P CB 0.399 31.976 31.700 -0.205 0.000 0.898 73 L N 4.707 125.907 121.223 -0.038 0.000 2.483 73 L HA 0.181 4.518 4.340 -0.006 0.000 0.276 73 L C -1.870 175.232 176.870 0.386 0.000 1.213 73 L CA -0.902 54.029 54.840 0.153 0.000 0.843 73 L CB -0.574 41.555 42.059 0.116 0.000 1.107 73 L HN 0.343 nan 8.230 nan 0.000 0.487 74 P HA 0.246 nan 4.420 nan 0.000 0.271 74 P C -1.101 176.275 177.300 0.126 0.000 1.218 74 P CA -0.133 63.070 63.100 0.172 0.000 0.780 74 P CB 0.588 32.345 31.700 0.096 0.000 0.901 75 L N 1.805 123.053 121.223 0.042 0.000 2.341 75 L HA 0.441 4.777 4.340 -0.006 0.000 0.267 75 L C 0.198 177.091 176.870 0.038 0.000 1.009 75 L CA -1.233 53.579 54.840 -0.047 0.000 0.819 75 L CB 1.125 43.051 42.059 -0.222 0.000 1.323 75 L HN 0.185 nan 8.230 nan 0.000 0.425 76 L N 0.468 121.741 121.223 0.082 0.000 2.499 76 L HA 0.079 4.415 4.340 -0.006 0.000 0.281 76 L C 0.525 177.473 176.870 0.130 0.000 1.234 76 L CA -0.170 54.744 54.840 0.124 0.000 0.839 76 L CB -0.089 42.068 42.059 0.163 0.000 1.104 76 L HN 0.603 nan 8.230 nan 0.000 0.500 77 S N 1.555 117.274 115.700 0.032 0.000 2.546 77 S HA 0.323 4.789 4.470 -0.006 0.000 0.290 77 S C 0.943 175.435 174.600 -0.179 0.000 1.262 77 S CA 0.455 58.627 58.200 -0.047 0.000 1.083 77 S CB 0.462 63.633 63.200 -0.048 0.000 0.859 77 S HN 0.963 nan 8.310 nan 0.000 0.495 78 S N 1.291 116.845 115.700 -0.244 0.000 1.505 78 S HA -0.074 4.393 4.470 -0.006 0.000 0.248 78 S C 0.077 174.335 174.600 -0.571 0.000 1.017 78 S CA -0.213 57.709 58.200 -0.462 0.000 1.104 78 S CB -1.720 nan 63.200 nan 0.000 1.310 78 S HN 0.495 nan 8.310 nan 0.000 0.531 79 F N 2.386 122.254 119.950 -0.137 0.000 2.492 79 F HA 0.654 5.177 4.527 -0.006 0.000 0.327 79 F C 0.368 176.034 175.800 -0.223 0.000 1.079 79 F CA -0.249 57.633 58.000 -0.197 0.000 0.967 79 F CB 1.602 40.442 39.000 -0.266 0.000 1.169 79 F HN 0.393 nan 8.300 nan 0.000 0.472 80 E N 1.065 121.249 120.200 -0.027 0.000 2.367 80 E HA 0.332 4.678 4.350 -0.006 0.000 0.273 80 E C -1.941 174.570 176.600 -0.148 0.000 0.903 80 E CA -1.010 55.333 56.400 -0.095 0.000 0.764 80 E CB 1.420 31.120 29.700 0.000 0.000 1.252 80 E HN 0.560 nan 8.360 nan 0.000 0.446 81 W N 1.661 122.990 121.300 0.047 0.000 2.170 81 W HA 0.371 5.027 4.660 -0.005 0.000 0.336 81 W C 0.286 176.828 176.519 0.038 0.000 1.283 81 W CA -0.147 57.217 57.345 0.031 0.000 1.224 81 W CB 0.889 30.356 29.460 0.013 0.000 1.132 81 W HN 0.682 nan 8.180 nan 0.000 0.571 82 C N 0.053 119.545 119.300 0.321 0.000 3.086 82 C HA 0.800 5.257 4.460 -0.006 0.000 0.311 82 C C -0.272 174.847 174.990 0.214 0.000 1.260 82 C CA -1.020 58.123 59.018 0.209 0.000 1.426 82 C CB 1.062 28.887 27.740 0.142 0.000 1.826 82 C HN 0.547 nan 8.230 nan 0.000 0.474 83 S N 1.564 117.363 115.700 0.165 0.000 2.617 83 S HA 0.713 5.180 4.470 -0.006 0.000 0.283 83 S C -0.330 174.380 174.600 0.183 0.000 1.189 83 S CA -0.470 57.835 58.200 0.176 0.000 1.036 83 S CB 0.855 64.129 63.200 0.123 0.000 1.014 83 S HN 0.674 nan 8.310 nan 0.000 0.522 84 I N 2.777 123.497 120.570 0.249 0.000 2.328 84 I HA 0.221 4.387 4.170 -0.006 0.000 0.287 84 I C -0.027 176.217 176.117 0.212 0.000 1.012 84 I CA -0.592 60.819 61.300 0.185 0.000 1.195 84 I CB 1.041 39.131 38.000 0.150 0.000 1.350 84 I HN 0.552 nan 8.210 nan 0.000 0.464 85 D N 6.466 126.955 120.400 0.148 0.000 2.374 85 D HA 0.108 4.745 4.640 -0.006 0.000 0.240 85 D C 1.206 177.563 176.300 0.095 0.000 1.229 85 D CA -0.135 53.971 54.000 0.177 0.000 0.895 85 D CB 1.272 42.152 40.800 0.133 0.000 1.046 85 D HN 0.298 nan 8.370 nan 0.000 0.498 86 V N 3.605 123.556 119.914 0.061 0.000 2.380 86 V HA -0.222 3.895 4.120 -0.006 0.000 0.251 86 V C 1.613 177.683 176.094 -0.041 0.000 1.063 86 V CA 1.584 63.822 62.300 -0.102 0.000 1.055 86 V CB -0.291 31.316 31.823 -0.360 0.000 0.657 86 V HN 0.566 nan 8.190 nan 0.000 0.455 87 D N 0.001 120.416 120.400 0.026 0.000 2.363 87 D HA -0.024 4.613 4.640 -0.006 0.000 0.226 87 D C 0.884 177.216 176.300 0.053 0.000 1.020 87 D CA 0.337 54.368 54.000 0.053 0.000 0.892 87 D CB -0.331 40.533 40.800 0.107 0.000 0.900 87 D HN 0.567 nan 8.370 nan 0.000 0.531 88 N N 1.469 120.197 118.700 0.046 0.000 2.437 88 N HA -0.011 4.726 4.740 -0.006 0.000 0.243 88 N C 1.371 176.891 175.510 0.016 0.000 1.041 88 N CA -0.493 52.577 53.050 0.033 0.000 0.940 88 N CB 0.592 39.098 38.487 0.032 0.000 1.133 88 N HN -0.242 nan 8.380 nan 0.000 0.506 89 K N 2.436 122.852 120.400 0.027 0.000 2.034 89 K HA -0.221 4.096 4.320 -0.006 0.000 0.214 89 K C 1.276 177.877 176.600 0.001 0.000 1.051 89 K CA 1.394 57.703 56.287 0.037 0.000 0.931 89 K CB -0.229 32.299 32.500 0.046 0.000 0.715 89 K HN 0.552 nan 8.250 nan 0.000 0.446 90 K N 1.500 121.891 120.400 -0.016 0.000 2.032 90 K HA -0.141 4.176 4.320 -0.006 0.000 0.209 90 K C 2.319 178.859 176.600 -0.101 0.000 1.048 90 K CA 1.389 57.646 56.287 -0.051 0.000 0.927 90 K CB -0.261 32.221 32.500 -0.031 0.000 0.712 90 K HN 0.336 nan 8.250 nan 0.000 0.441 91 Q N 0.209 119.964 119.800 -0.076 0.000 2.084 91 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 91 Q C 2.095 177.985 176.000 -0.184 0.000 0.978 91 Q CA 1.086 56.830 55.803 -0.098 0.000 0.844 91 Q CB -0.167 28.548 28.738 -0.038 0.000 0.898 91 Q HN 0.094 nan 8.270 nan 0.000 0.426 92 L N 1.222 122.350 121.223 -0.160 0.000 2.083 92 L HA -0.189 4.148 4.340 -0.006 0.000 0.209 92 L C 2.110 178.697 176.870 -0.471 0.000 1.083 92 L CA 1.842 56.559 54.840 -0.205 0.000 0.752 92 L CB -0.454 41.597 42.059 -0.013 0.000 0.899 92 L HN 0.219 nan 8.230 nan 0.000 0.433 93 E N -0.948 118.915 120.200 -0.562 0.000 2.110 93 E HA -0.242 4.104 4.350 -0.006 0.000 0.193 93 E C 1.598 177.655 176.600 -0.906 0.000 0.988 93 E CA 1.207 56.903 56.400 -1.174 0.000 0.804 93 E CB 0.017 29.424 29.700 -0.488 0.000 0.745 93 E HN 0.513 nan 8.360 nan 0.000 0.458 94 D N 0.056 120.164 120.400 -0.487 0.000 2.158 94 D HA -0.158 4.478 4.640 -0.006 0.000 0.197 94 D C 1.976 178.048 176.300 -0.379 0.000 0.995 94 D CA 0.946 54.746 54.000 -0.333 0.000 0.846 94 D CB -0.146 40.527 40.800 -0.211 0.000 0.941 94 D HN 0.108 nan 8.370 nan 0.000 0.456 95 V N 1.197 120.798 119.914 -0.521 0.000 2.244 95 V HA -0.231 3.886 4.120 -0.006 0.000 0.244 95 V C 2.303 178.166 176.094 -0.385 0.000 1.042 95 V CA 1.880 63.804 62.300 -0.626 0.000 1.006 95 V CB -0.743 30.443 31.823 -1.062 0.000 0.641 95 V HN 0.197 nan 8.190 nan 0.000 0.446 96 F N -0.209 119.666 119.950 -0.125 0.000 2.234 96 F HA -0.023 4.501 4.527 -0.006 0.000 0.299 96 F C 2.110 177.960 175.800 0.083 0.000 1.087 96 F CA 0.882 58.943 58.000 0.101 0.000 1.340 96 F CB -1.732 37.438 39.000 0.284 0.000 1.031 96 F HN -0.035 nan 8.300 nan 0.000 0.500 97 V N 1.238 121.147 119.914 -0.007 0.000 2.295 97 V HA -0.280 3.837 4.120 -0.006 0.000 0.246 97 V C 2.586 178.727 176.094 0.079 0.000 1.049 97 V CA 1.872 64.216 62.300 0.073 0.000 1.024 97 V CB -0.841 30.966 31.823 -0.027 0.000 0.648 97 V HN 0.481 nan 8.190 nan 0.000 0.447 98 L N -0.172 121.058 121.223 0.012 0.000 1.990 98 L HA -0.211 4.126 4.340 -0.006 0.000 0.213 98 L C 2.240 179.180 176.870 0.118 0.000 1.072 98 L CA 2.118 56.998 54.840 0.066 0.000 0.755 98 L CB -0.586 41.487 42.059 0.023 0.000 0.889 98 L HN 0.205 nan 8.230 nan 0.000 0.432 99 L N -0.709 120.577 121.223 0.104 0.000 2.027 99 L HA -0.177 4.159 4.340 -0.006 0.000 0.206 99 L C 2.248 179.280 176.870 0.270 0.000 1.074 99 L CA 1.328 56.267 54.840 0.165 0.000 0.745 99 L CB -1.029 40.972 42.059 -0.097 0.000 0.898 99 L HN 0.360 nan 8.230 nan 0.000 0.433 100 N N 0.351 119.230 118.700 0.299 0.000 2.348 100 N HA -0.168 4.568 4.740 -0.006 0.000 0.185 100 N C 1.548 177.175 175.510 0.194 0.000 1.019 100 N CA 1.067 54.294 53.050 0.294 0.000 0.880 100 N CB -0.052 38.608 38.487 0.290 0.000 0.965 100 N HN 0.499 nan 8.380 nan 0.000 0.437 101 E N -0.659 119.632 120.200 0.151 0.000 2.415 101 E HA 0.167 4.513 4.350 -0.006 0.000 0.197 101 E C 0.650 177.274 176.600 0.040 0.000 1.007 101 E CA 0.182 56.631 56.400 0.081 0.000 0.890 101 E CB 0.293 30.034 29.700 0.069 0.000 0.891 101 E HN 0.393 nan 8.360 nan 0.000 0.496 102 N N -0.691 118.063 118.700 0.089 0.000 2.239 102 N HA -0.004 4.732 4.740 -0.006 0.000 0.208 102 N C 0.958 176.535 175.510 0.110 0.000 1.200 102 N CA 0.018 53.090 53.050 0.036 0.000 0.895 102 N CB 0.325 38.803 38.487 -0.015 0.000 1.085 102 N HN 0.042 nan 8.380 nan 0.000 0.500 103 Y N 2.327 122.655 120.300 0.047 0.000 2.256 103 Y HA -0.031 4.515 4.550 -0.006 0.000 0.288 103 Y C 1.110 177.052 175.900 0.071 0.000 1.155 103 Y CA 0.829 58.950 58.100 0.034 0.000 1.203 103 Y CB 0.102 38.526 38.460 -0.061 0.000 0.980 103 Y HN -0.205 nan 8.280 nan 0.000 0.530 104 V N 0.774 120.780 119.914 0.154 0.000 2.383 104 V HA 0.140 4.257 4.120 -0.006 0.000 0.275 104 V C 0.802 176.852 176.094 -0.073 0.000 1.036 104 V CA -0.468 61.846 62.300 0.022 0.000 0.889 104 V CB 1.473 33.177 31.823 -0.199 0.000 0.985 104 V HN 0.256 nan 8.190 nan 0.000 0.459 105 E N 3.582 123.747 120.200 -0.059 0.000 2.013 105 E HA -0.170 4.176 4.350 -0.006 0.000 0.202 105 E C 0.778 177.324 176.600 -0.089 0.000 1.018 105 E CA 1.958 58.311 56.400 -0.078 0.000 0.834 105 E CB -0.110 29.574 29.700 -0.027 0.000 0.770 105 E HN 0.936 nan 8.360 nan 0.000 0.459 106 D N -0.011 120.340 120.400 -0.082 0.000 2.451 106 D HA -0.071 4.565 4.640 -0.006 0.000 0.254 106 D C 0.732 176.954 176.300 -0.129 0.000 1.204 106 D CA 0.130 54.078 54.000 -0.086 0.000 0.896 106 D CB 0.510 41.269 40.800 -0.068 0.000 1.136 106 D HN -0.014 nan 8.370 nan 0.000 0.499 107 R N 3.065 123.509 120.500 -0.094 0.000 2.083 107 R HA -0.112 4.225 4.340 -0.006 0.000 0.237 107 R C 0.440 176.681 176.300 -0.099 0.000 1.137 107 R CA 1.143 57.188 56.100 -0.092 0.000 0.951 107 R CB -0.203 30.060 30.300 -0.062 0.000 0.851 107 R HN 0.584 nan 8.270 nan 0.000 0.434 108 D N 0.099 120.452 120.400 -0.078 0.000 2.395 108 D HA 0.167 4.804 4.640 -0.006 0.000 0.226 108 D C 1.069 177.328 176.300 -0.068 0.000 1.146 108 D CA 0.103 54.066 54.000 -0.061 0.000 0.830 108 D CB 0.436 41.217 40.800 -0.031 0.000 0.958 108 D HN 0.090 nan 8.370 nan 0.000 0.501 109 A N 0.463 123.198 122.820 -0.142 0.000 2.076 109 A HA 0.099 4.415 4.320 -0.006 0.000 0.220 109 A C 2.058 179.641 177.584 -0.002 0.000 1.160 109 A CA 1.700 53.648 52.037 -0.149 0.000 0.653 109 A CB -0.297 18.417 19.000 -0.477 0.000 0.801 109 A HN 0.385 nan 8.150 nan 0.000 0.455 110 G N -2.448 106.330 108.800 -0.038 0.000 2.234 110 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.235 110 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.235 110 G C 0.153 175.141 174.900 0.147 0.000 0.997 110 G CA 0.372 45.525 45.100 0.088 0.000 0.623 110 G HN 1.539 nan 8.290 nan 0.000 0.514 111 F N -0.128 119.789 119.950 -0.056 0.000 2.588 111 F HA 0.940 5.463 4.527 -0.006 0.000 0.310 111 F C -0.363 175.275 175.800 -0.271 0.000 1.082 111 F CA -1.793 56.109 58.000 -0.164 0.000 0.929 111 F CB 1.345 40.252 39.000 -0.155 0.000 1.254 111 F HN 0.052 nan 8.300 nan 0.000 0.455 112 R N 1.978 122.341 120.500 -0.229 0.000 2.807 112 R HA 0.439 4.775 4.340 -0.006 0.000 0.276 112 R C -1.491 174.708 176.300 -0.168 0.000 0.979 112 R CA -1.008 54.971 56.100 -0.202 0.000 0.928 112 R CB 2.137 32.413 30.300 -0.041 0.000 1.191 112 R HN 0.713 nan 8.270 nan 0.000 0.471 113 F N 1.172 121.058 119.950 -0.107 0.000 2.553 113 F HA 0.046 4.569 4.527 -0.005 0.000 0.356 113 F C 1.547 177.343 175.800 -0.006 0.000 1.142 113 F CA 0.756 58.788 58.000 0.052 0.000 1.322 113 F CB 0.421 39.417 39.000 -0.007 0.000 1.126 113 F HN 0.287 nan 8.300 nan 0.000 0.599 114 N N 3.411 122.151 118.700 0.067 0.000 2.918 114 N HA 0.108 4.845 4.740 -0.006 0.000 0.270 114 N C -1.429 173.963 175.510 -0.197 0.000 1.536 114 N CA -0.305 52.730 53.050 -0.025 0.000 0.877 114 N CB 0.156 38.630 38.487 -0.021 0.000 1.190 114 N HN 0.478 nan 8.380 nan 0.000 0.492 115 Y N 1.109 121.342 120.300 -0.112 0.000 2.544 115 Y HA 0.003 4.550 4.550 -0.005 0.000 0.330 115 Y C 1.585 177.225 175.900 -0.434 0.000 1.136 115 Y CA 0.121 57.998 58.100 -0.372 0.000 1.417 115 Y CB 0.662 38.899 38.460 -0.371 0.000 1.229 115 Y HN 0.205 nan 8.280 nan 0.000 0.532 116 T N -0.594 113.769 114.554 -0.319 0.000 2.952 116 T HA 0.259 4.606 4.350 -0.006 0.000 0.286 116 T C 0.974 175.433 174.700 -0.400 0.000 1.024 116 T CA -1.047 60.748 62.100 -0.507 0.000 1.029 116 T CB 1.643 70.358 68.868 -0.255 0.000 1.094 116 T HN 0.740 nan 8.240 nan 0.000 0.515 117 K N 0.664 120.778 120.400 -0.476 0.000 2.103 117 K HA -0.220 4.097 4.320 -0.006 0.000 0.207 117 K C 1.432 178.073 176.600 0.069 0.000 1.048 117 K CA 1.776 58.071 56.287 0.014 0.000 0.930 117 K CB -0.347 32.237 32.500 0.140 0.000 0.716 117 K HN 0.592 nan 8.250 nan 0.000 0.444 118 E N 0.631 120.837 120.200 0.011 0.000 2.085 118 E HA -0.144 4.202 4.350 -0.006 0.000 0.194 118 E C 1.657 178.320 176.600 0.105 0.000 0.994 118 E CA 1.423 57.849 56.400 0.043 0.000 0.801 118 E CB -0.359 29.346 29.700 0.008 0.000 0.743 118 E HN 0.432 nan 8.360 nan 0.000 0.453 119 F N -0.282 119.640 119.950 -0.047 0.000 2.084 119 F HA -0.118 4.406 4.527 -0.005 0.000 0.296 119 F C 1.782 177.636 175.800 0.089 0.000 1.111 119 F CA 1.425 59.423 58.000 -0.004 0.000 1.224 119 F CB -0.290 38.620 39.000 -0.149 0.000 0.991 119 F HN -0.003 nan 8.300 nan 0.000 0.471 120 F N 0.240 120.278 119.950 0.147 0.000 2.234 120 F HA -0.174 4.349 4.527 -0.006 0.000 0.299 120 F C 2.218 177.944 175.800 -0.122 0.000 1.087 120 F CA 1.083 59.041 58.000 -0.070 0.000 1.340 120 F CB -0.636 38.316 39.000 -0.080 0.000 1.031 120 F HN 0.071 nan 8.300 nan 0.000 0.500 121 N N -0.445 118.332 118.700 0.129 0.000 2.289 121 N HA -0.255 4.481 4.740 -0.006 0.000 0.184 121 N C 1.553 177.105 175.510 0.069 0.000 1.016 121 N CA 1.328 54.403 53.050 0.041 0.000 0.872 121 N CB -0.311 38.211 38.487 0.059 0.000 0.973 121 N HN 0.422 nan 8.380 nan 0.000 0.433 122 W N 0.324 121.547 121.300 -0.128 0.000 2.481 122 W HA 0.289 4.945 4.660 -0.005 0.000 0.293 122 W C 2.032 178.523 176.519 -0.045 0.000 1.201 122 W CA 1.245 58.502 57.345 -0.147 0.000 1.328 122 W CB -0.503 28.802 29.460 -0.259 0.000 1.112 122 W HN 0.056 nan 8.180 nan 0.000 0.546 123 A N 0.199 122.830 122.820 -0.315 0.000 1.935 123 A HA 0.061 4.377 4.320 -0.006 0.000 0.214 123 A C 1.941 179.438 177.584 -0.145 0.000 1.178 123 A CA 1.316 53.055 52.037 -0.496 0.000 0.640 123 A CB -0.733 18.047 19.000 -0.366 0.000 0.825 123 A HN 0.321 nan 8.150 nan 0.000 0.447 124 L N -1.199 119.979 121.223 -0.074 0.000 2.529 124 L HA 0.126 4.463 4.340 -0.006 0.000 0.223 124 L C 1.255 177.984 176.870 -0.235 0.000 1.113 124 L CA 0.408 55.186 54.840 -0.103 0.000 0.861 124 L CB -0.062 41.739 42.059 -0.430 0.000 1.012 124 L HN 0.114 nan 8.230 nan 0.000 0.461 125 K N 0.895 121.065 120.400 -0.383 0.000 2.577 125 K HA 0.146 4.463 4.320 -0.006 0.000 0.210 125 K C 0.482 176.792 176.600 -0.483 0.000 1.048 125 K CA -0.062 55.776 56.287 -0.748 0.000 1.188 125 K CB 0.492 32.696 32.500 -0.492 0.000 0.910 125 K HN 0.047 nan 8.250 nan 0.000 0.483 126 S N 2.020 117.558 115.700 -0.270 0.000 2.564 126 S HA 0.185 4.652 4.470 -0.006 0.000 0.278 126 S C -2.484 172.081 174.600 -0.057 0.000 1.333 126 S CA -1.059 56.946 58.200 -0.325 0.000 1.048 126 S CB 0.529 63.668 63.200 -0.101 0.000 0.900 126 S HN -0.006 nan 8.310 nan 0.000 0.505 127 P HA 0.153 nan 4.420 nan 0.000 0.260 127 P C 0.789 178.117 177.300 0.045 0.000 1.172 127 P CA 1.433 64.532 63.100 -0.002 0.000 0.760 127 P CB 0.032 31.723 31.700 -0.016 0.000 0.773 128 G N 2.291 111.096 108.800 0.007 0.000 2.176 128 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.232 128 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.232 128 G C 0.099 174.934 174.900 -0.109 0.000 0.986 128 G CA -0.250 44.807 45.100 -0.072 0.000 0.643 128 G HN 0.639 nan 8.290 nan 0.000 0.522 129 W N 0.880 122.119 121.300 -0.100 0.000 2.160 129 W HA 0.675 5.332 4.660 -0.005 0.000 0.352 129 W C -0.292 176.070 176.519 -0.261 0.000 1.288 129 W CA 0.124 57.415 57.345 -0.090 0.000 1.279 129 W CB 0.322 29.809 29.460 0.046 0.000 1.181 129 W HN 0.041 nan 8.180 nan 0.000 0.593 130 K N 2.425 122.656 120.400 -0.281 0.000 2.513 130 K HA 0.140 4.457 4.320 -0.006 0.000 0.251 130 K C 0.864 177.280 176.600 -0.306 0.000 0.939 130 K CA -0.789 55.125 56.287 -0.622 0.000 0.793 130 K CB 2.610 34.421 32.500 -1.149 0.000 1.241 130 K HN 0.417 nan 8.250 nan 0.000 0.431 131 K N 0.487 120.801 120.400 -0.143 0.000 2.113 131 K HA -0.149 4.167 4.320 -0.006 0.000 0.208 131 K C 0.445 177.061 176.600 0.028 0.000 1.047 131 K CA 1.431 57.791 56.287 0.122 0.000 0.928 131 K CB 0.204 32.773 32.500 0.115 0.000 0.716 131 K HN 0.429 nan 8.250 nan 0.000 0.446 132 D N -0.958 119.376 120.400 -0.110 0.000 2.363 132 D HA -0.088 4.549 4.640 -0.006 0.000 0.226 132 D C 0.870 177.263 176.300 0.155 0.000 1.020 132 D CA 0.608 54.590 54.000 -0.029 0.000 0.892 132 D CB 0.071 40.810 40.800 -0.102 0.000 0.900 132 D HN 0.316 nan 8.370 nan 0.000 0.531 133 W N 0.136 121.307 121.300 -0.214 0.000 3.058 133 W HA 0.082 4.739 4.660 -0.006 0.000 0.306 133 W C 0.425 176.820 176.519 -0.206 0.000 1.188 133 W CA -0.275 56.920 57.345 -0.249 0.000 1.651 133 W CB -0.189 29.106 29.460 -0.275 0.000 1.051 133 W HN -0.008 nan 8.180 nan 0.000 0.592 134 H N 1.258 120.484 119.070 0.260 0.000 2.821 134 H HA 0.195 4.747 4.556 -0.005 0.000 0.262 134 H C 0.235 175.675 175.328 0.187 0.000 1.402 134 H CA -0.329 55.857 56.048 0.230 0.000 1.293 134 H CB -0.080 29.907 29.762 0.375 0.000 1.533 134 H HN -0.313 nan 8.280 nan 0.000 0.528 135 I N 1.864 122.443 120.570 0.015 0.000 2.428 135 I HA 0.336 4.503 4.170 -0.006 0.000 0.289 135 I C 1.210 177.430 176.117 0.171 0.000 1.019 135 I CA -0.277 61.063 61.300 0.068 0.000 1.351 135 I CB 1.283 39.262 38.000 -0.034 0.000 1.412 135 I HN 0.502 nan 8.210 nan 0.000 0.513 136 G N 4.933 113.921 108.800 0.312 0.000 2.619 136 G HA2 0.652 4.608 3.960 -0.006 0.000 0.296 136 G HA3 0.652 4.608 3.960 -0.006 0.000 0.296 136 G C -1.572 173.457 174.900 0.214 0.000 1.334 136 G CA -0.383 44.897 45.100 0.299 0.000 0.934 136 G HN 0.314 nan 8.290 nan 0.000 0.476 137 V N 0.721 120.671 119.914 0.061 0.000 2.628 137 V HA 0.668 4.785 4.120 -0.006 0.000 0.306 137 V C -0.043 176.050 176.094 -0.001 0.000 1.045 137 V CA -0.783 61.450 62.300 -0.112 0.000 0.905 137 V CB 1.797 33.411 31.823 -0.349 0.000 0.997 137 V HN 0.747 nan 8.190 nan 0.000 0.436 138 R N 2.079 122.601 120.500 0.037 0.000 2.686 138 R HA 0.594 4.930 4.340 -0.006 0.000 0.283 138 R C -1.355 175.014 176.300 0.114 0.000 0.978 138 R CA -0.882 55.259 56.100 0.069 0.000 0.897 138 R CB 2.485 32.803 30.300 0.030 0.000 1.192 138 R HN 0.508 nan 8.270 nan 0.000 0.457 139 V N 4.363 124.313 119.914 0.059 0.000 2.458 139 V HA -0.078 4.039 4.120 -0.006 0.000 0.287 139 V C 1.415 177.445 176.094 -0.107 0.000 1.009 139 V CA 0.576 62.807 62.300 -0.115 0.000 1.091 139 V CB 0.578 32.315 31.823 -0.143 0.000 0.960 139 V HN 0.756 nan 8.190 nan 0.000 0.476 140 K N 3.239 123.554 120.400 -0.142 0.000 2.015 140 K HA -0.238 4.078 4.320 -0.006 0.000 0.216 140 K C 2.073 178.626 176.600 -0.079 0.000 1.052 140 K CA 2.198 58.429 56.287 -0.094 0.000 0.937 140 K CB -0.050 32.387 32.500 -0.105 0.000 0.719 140 K HN 0.752 nan 8.250 nan 0.000 0.446 141 E N -0.376 119.765 120.200 -0.098 0.000 2.106 141 E HA -0.145 4.202 4.350 -0.006 0.000 0.192 141 E C 1.771 178.333 176.600 -0.063 0.000 0.984 141 E CA 1.655 58.010 56.400 -0.076 0.000 0.806 141 E CB 0.181 29.831 29.700 -0.084 0.000 0.750 141 E HN 0.494 nan 8.360 nan 0.000 0.458 142 T N -2.623 111.889 114.554 -0.071 0.000 3.057 142 T HA 0.004 4.351 4.350 -0.006 0.000 0.254 142 T C 0.817 175.489 174.700 -0.047 0.000 1.094 142 T CA 0.038 62.103 62.100 -0.058 0.000 1.088 142 T CB 0.432 69.260 68.868 -0.066 0.000 0.934 142 T HN -0.014 nan 8.240 nan 0.000 0.497 143 Q N 0.175 119.949 119.800 -0.045 0.000 2.481 143 Q HA -0.169 4.167 4.340 -0.006 0.000 0.258 143 Q C 0.003 175.985 176.000 -0.030 0.000 0.961 143 Q CA 0.939 56.724 55.803 -0.030 0.000 1.121 143 Q CB -1.829 26.896 28.738 -0.023 0.000 1.503 143 Q HN 0.807 nan 8.270 nan 0.000 0.544 144 K N 0.951 121.327 120.400 -0.041 0.000 2.322 144 K HA 0.273 4.589 4.320 -0.006 0.000 0.283 144 K C -0.074 176.508 176.600 -0.029 0.000 1.042 144 K CA -0.393 55.866 56.287 -0.046 0.000 0.958 144 K CB 0.370 32.828 32.500 -0.071 0.000 0.984 144 K HN 0.077 nan 8.250 nan 0.000 0.473 145 L N 6.401 127.608 121.223 -0.027 0.000 2.361 145 L HA 0.059 4.396 4.340 -0.006 0.000 0.278 145 L C 0.427 177.300 176.870 0.006 0.000 1.113 145 L CA 0.351 55.189 54.840 -0.003 0.000 0.849 145 L CB 1.317 43.363 42.059 -0.021 0.000 1.155 145 L HN 0.647 nan 8.230 nan 0.000 0.452 146 V N 2.051 121.979 119.914 0.023 0.000 3.477 146 V HA 0.809 4.926 4.120 -0.006 0.000 0.297 146 V C 0.323 176.454 176.094 0.061 0.000 1.433 146 V CA 0.476 62.793 62.300 0.028 0.000 1.052 146 V CB -0.251 31.578 31.823 0.011 0.000 0.895 146 V HN 0.889 nan 8.190 nan 0.000 0.438 147 A N 0.067 122.923 122.820 0.059 0.000 2.594 147 A HA 0.805 5.122 4.320 -0.006 0.000 0.296 147 A C -1.813 175.889 177.584 0.197 0.000 1.061 147 A CA -0.360 51.725 52.037 0.080 0.000 0.689 147 A CB 1.946 20.919 19.000 -0.046 0.000 1.280 147 A HN 0.767 nan 8.150 nan 0.000 0.406 148 F N 1.938 121.909 119.950 0.036 0.000 2.619 148 F HA 0.834 5.358 4.527 -0.005 0.000 0.308 148 F C -1.468 174.384 175.800 0.086 0.000 1.097 148 F CA -0.872 57.159 58.000 0.051 0.000 0.953 148 F CB 1.487 40.487 39.000 0.001 0.000 1.287 148 F HN 0.653 nan 8.300 nan 0.000 0.446 149 I N 3.706 123.785 120.570 -0.817 0.000 2.775 149 I HA 0.421 4.587 4.170 -0.006 0.000 0.295 149 I C -1.758 173.887 176.117 -0.786 0.000 1.287 149 I CA -0.096 60.858 61.300 -0.578 0.000 1.029 149 I CB 2.166 40.023 38.000 -0.239 0.000 1.282 149 I HN 0.595 nan 8.210 nan 0.000 0.426 150 S N 5.050 120.518 115.700 -0.386 0.000 2.538 150 S HA 0.918 5.384 4.470 -0.006 0.000 0.288 150 S C -0.999 173.600 174.600 -0.002 0.000 1.108 150 S CA -0.320 57.820 58.200 -0.101 0.000 0.971 150 S CB 1.669 65.024 63.200 0.259 0.000 1.041 150 S HN 0.789 nan 8.310 nan 0.000 0.483 151 A N 4.422 127.263 122.820 0.036 0.000 2.355 151 A HA 0.812 5.128 4.320 -0.006 0.000 0.317 151 A C -0.608 177.062 177.584 0.144 0.000 1.094 151 A CA -0.770 51.225 52.037 -0.070 0.000 0.764 151 A CB 0.816 19.543 19.000 -0.454 0.000 1.230 151 A HN 0.928 nan 8.150 nan 0.000 0.448 152 I N 0.415 121.055 120.570 0.118 0.000 2.498 152 I HA 0.591 4.758 4.170 -0.006 0.000 0.290 152 I C -2.988 173.220 176.117 0.152 0.000 1.032 152 I CA -2.858 58.577 61.300 0.225 0.000 1.073 152 I CB 1.933 40.056 38.000 0.205 0.000 1.251 152 I HN 0.290 nan 8.210 nan 0.000 0.426 153 P HA 0.236 nan 4.420 nan 0.000 0.271 153 P C -0.402 176.947 177.300 0.083 0.000 1.226 153 P CA 0.178 63.391 63.100 0.187 0.000 0.765 153 P CB 1.515 33.385 31.700 0.283 0.000 0.835 154 V N 0.625 120.563 119.914 0.041 0.000 3.102 154 V HA 0.704 4.821 4.120 -0.006 0.000 0.312 154 V C -0.463 175.636 176.094 0.009 0.000 1.135 154 V CA -0.808 61.485 62.300 -0.011 0.000 1.022 154 V CB 1.911 33.704 31.823 -0.050 0.000 1.056 154 V HN 0.381 nan 8.190 nan 0.000 0.436 155 T N 3.975 118.519 114.554 -0.017 0.000 2.801 155 T HA 0.602 4.949 4.350 -0.006 0.000 0.306 155 T C -0.157 174.534 174.700 -0.015 0.000 1.020 155 T CA -0.191 61.915 62.100 0.010 0.000 0.948 155 T CB 0.415 69.300 68.868 0.028 0.000 0.962 155 T HN 0.622 nan 8.240 nan 0.000 0.465 156 L N 2.414 123.630 121.223 -0.011 0.000 2.417 156 L HA 0.566 4.903 4.340 -0.006 0.000 0.268 156 L C 1.093 177.935 176.870 -0.047 0.000 1.158 156 L CA -0.577 54.243 54.840 -0.034 0.000 0.819 156 L CB 0.579 42.602 42.059 -0.061 0.000 1.112 156 L HN 0.702 nan 8.230 nan 0.000 0.458 157 G N 2.087 110.864 108.800 -0.038 0.000 2.415 157 G HA2 0.511 4.468 3.960 -0.006 0.000 0.317 157 G HA3 0.511 4.468 3.960 -0.006 0.000 0.317 157 G C -0.759 174.096 174.900 -0.074 0.000 1.152 157 G CA -0.234 44.841 45.100 -0.041 0.000 0.956 157 G HN 0.324 nan 8.290 nan 0.000 0.458 158 V N 3.621 123.465 119.914 -0.117 0.000 2.284 158 V HA 0.371 4.487 4.120 -0.006 0.000 0.274 158 V C 0.550 176.608 176.094 -0.061 0.000 1.023 158 V CA -0.924 61.290 62.300 -0.144 0.000 0.808 158 V CB 0.228 31.837 31.823 -0.356 0.000 1.035 158 V HN 0.984 nan 8.190 nan 0.000 0.445 159 R N 3.554 124.031 120.500 -0.038 0.000 2.974 159 R HA -0.229 4.108 4.340 -0.006 0.000 0.258 159 R C 1.405 177.694 176.300 -0.017 0.000 0.892 159 R CA 0.629 56.715 56.100 -0.023 0.000 0.664 159 R CB -1.409 28.884 30.300 -0.011 0.000 1.478 159 R HN 1.429 nan 8.270 nan 0.000 0.498 160 G N 0.000 108.786 108.800 -0.024 0.000 2.353 160 G HA2 -0.413 3.544 3.960 -0.006 0.000 0.258 160 G HA3 -0.413 3.544 3.960 -0.006 0.000 0.258 160 G C 0.207 175.103 174.900 -0.006 0.000 1.013 160 G CA 0.992 46.081 45.100 -0.019 0.000 0.622 160 G HN 0.440 nan 8.290 nan 0.000 0.535 161 K N 0.853 121.254 120.400 0.002 0.000 2.234 161 K HA 0.404 4.721 4.320 -0.006 0.000 0.282 161 K C 0.205 176.806 176.600 0.003 0.000 1.039 161 K CA -0.320 55.979 56.287 0.020 0.000 0.928 161 K CB 1.205 33.744 32.500 0.065 0.000 1.039 161 K HN 0.333 nan 8.250 nan 0.000 0.470 162 Q N 2.568 122.380 119.800 0.020 0.000 2.314 162 Q HA 0.196 4.532 4.340 -0.006 0.000 0.257 162 Q C -1.241 174.780 176.000 0.035 0.000 0.975 162 Q CA -0.425 55.391 55.803 0.021 0.000 0.933 162 Q CB 0.878 29.638 28.738 0.037 0.000 1.195 162 Q HN 0.293 nan 8.270 nan 0.000 0.426 163 V N 7.824 127.740 119.914 0.004 0.000 2.304 163 V HA 0.378 4.494 4.120 -0.006 0.000 0.278 163 V C -2.255 173.892 176.094 0.089 0.000 1.018 163 V CA -1.791 60.520 62.300 0.018 0.000 0.814 163 V CB 1.122 32.837 31.823 -0.180 0.000 1.021 163 V HN 0.805 nan 8.190 nan 0.000 0.440 164 P HA 0.313 nan 4.420 nan 0.000 0.276 164 P C -0.268 177.158 177.300 0.210 0.000 1.264 164 P CA 0.377 63.575 63.100 0.164 0.000 0.769 164 P CB 1.202 33.005 31.700 0.172 0.000 0.840 165 S N 2.525 118.308 115.700 0.138 0.000 2.880 165 S HA 0.694 5.160 4.470 -0.006 0.000 0.308 165 S C -0.807 173.817 174.600 0.041 0.000 1.195 165 S CA -0.803 57.474 58.200 0.129 0.000 0.866 165 S CB 1.301 64.612 63.200 0.184 0.000 1.254 165 S HN 0.261 nan 8.310 nan 0.000 0.571 166 V N 0.571 120.487 119.914 0.002 0.000 2.841 166 V HA 0.505 4.621 4.120 -0.006 0.000 0.310 166 V C -1.379 174.705 176.094 -0.016 0.000 1.090 166 V CA -0.562 61.690 62.300 -0.080 0.000 0.930 166 V CB 1.903 33.535 31.823 -0.319 0.000 1.014 166 V HN 0.922 nan 8.190 nan 0.000 0.425 167 E N 5.288 125.489 120.200 0.002 0.000 2.174 167 E HA 0.454 4.801 4.350 -0.006 0.000 0.282 167 E C -0.955 175.648 176.600 0.004 0.000 0.992 167 E CA -0.472 55.952 56.400 0.041 0.000 0.803 167 E CB 1.508 31.244 29.700 0.060 0.000 1.090 167 E HN 0.393 nan 8.360 nan 0.000 0.396 168 I N 3.417 124.003 120.570 0.026 0.000 2.336 168 I HA 0.354 4.521 4.170 -0.006 0.000 0.292 168 I C 0.067 176.174 176.117 -0.018 0.000 0.991 168 I CA -0.393 60.892 61.300 -0.025 0.000 1.227 168 I CB 1.078 39.041 38.000 -0.063 0.000 1.366 168 I HN 0.517 nan 8.210 nan 0.000 0.466 169 N N 4.390 123.038 118.700 -0.085 0.000 2.934 169 N HA 0.449 5.186 4.740 -0.006 0.000 0.253 169 N C -0.351 175.122 175.510 -0.061 0.000 1.466 169 N CA -0.422 52.498 53.050 -0.216 0.000 0.858 169 N CB 1.815 39.919 38.487 -0.639 0.000 1.459 169 N HN 0.509 nan 8.380 nan 0.000 0.532 170 F N -1.256 118.867 119.950 0.289 0.000 3.057 170 F HA -0.257 4.267 4.527 -0.005 0.000 0.287 170 F C 0.409 176.408 175.800 0.333 0.000 0.834 170 F CA -0.268 57.936 58.000 0.340 0.000 1.147 170 F CB -1.148 38.071 39.000 0.364 0.000 1.245 170 F HN 0.281 nan 8.300 nan 0.000 0.509 171 L N 1.536 122.966 121.223 0.346 0.000 2.499 171 L HA 0.417 4.753 4.340 -0.006 0.000 0.273 171 L C 0.070 177.128 176.870 0.314 0.000 1.195 171 L CA -0.024 54.949 54.840 0.221 0.000 0.882 171 L CB 0.986 43.108 42.059 0.106 0.000 1.133 171 L HN 0.367 nan 8.230 nan 0.000 0.483 172 C N 5.336 124.791 119.300 0.258 0.000 2.871 172 C HA 0.634 5.091 4.460 -0.006 0.000 0.378 172 C C -0.793 174.280 174.990 0.139 0.000 1.052 172 C CA -0.680 58.478 59.018 0.233 0.000 1.250 172 C CB 0.779 28.753 27.740 0.390 0.000 1.689 172 C HN 0.712 nan 8.230 nan 0.000 0.506 173 V N 4.844 124.795 119.914 0.063 0.000 2.630 173 V HA 0.396 4.513 4.120 -0.006 0.000 0.305 173 V C 0.241 176.370 176.094 0.058 0.000 1.046 173 V CA -0.424 61.897 62.300 0.036 0.000 0.934 173 V CB 1.619 33.426 31.823 -0.028 0.000 1.003 173 V HN 0.946 nan 8.190 nan 0.000 0.451 174 H N 2.645 121.710 119.070 -0.008 0.000 3.001 174 H HA 0.058 4.610 4.556 -0.006 0.000 0.334 174 H C 1.212 176.529 175.328 -0.019 0.000 1.034 174 H CA 0.778 56.827 56.048 0.002 0.000 1.420 174 H CB 0.630 30.398 29.762 0.011 0.000 1.405 174 H HN 0.591 nan 8.280 nan 0.000 0.593 175 K N 2.533 122.666 120.400 -0.446 0.000 2.160 175 K HA -0.243 4.074 4.320 -0.006 0.000 0.206 175 K C 1.683 178.213 176.600 -0.117 0.000 1.047 175 K CA 1.684 57.809 56.287 -0.270 0.000 0.930 175 K CB 0.096 32.418 32.500 -0.297 0.000 0.720 175 K HN 0.574 nan 8.250 nan 0.000 0.450 176 Q N 0.475 120.291 119.800 0.025 0.000 2.378 176 Q HA -0.012 4.325 4.340 -0.006 0.000 0.205 176 Q C 0.878 176.959 176.000 0.136 0.000 0.954 176 Q CA 0.785 56.685 55.803 0.162 0.000 0.901 176 Q CB 0.305 29.236 28.738 0.322 0.000 0.981 176 Q HN 0.380 nan 8.270 nan 0.000 0.483 177 L N -2.370 118.935 121.223 0.135 0.000 3.218 177 L HA 0.545 4.882 4.340 -0.006 0.000 0.279 177 L C -0.149 176.720 176.870 -0.002 0.000 1.287 177 L CA -0.628 54.251 54.840 0.065 0.000 1.024 177 L CB 0.585 42.688 42.059 0.074 0.000 1.409 177 L HN -0.249 nan 8.230 nan 0.000 0.580 178 R N -0.176 120.307 120.500 -0.028 0.000 2.583 178 R HA 0.463 4.800 4.340 -0.006 0.000 0.268 178 R C 0.768 177.039 176.300 -0.049 0.000 1.101 178 R CA 0.146 56.202 56.100 -0.074 0.000 1.180 178 R CB 0.837 31.046 30.300 -0.152 0.000 1.128 178 R HN 0.385 nan 8.270 nan 0.000 0.568 179 S N 0.157 115.834 115.700 -0.039 0.000 3.476 179 S HA -0.107 4.359 4.470 -0.006 0.000 0.309 179 S C 0.281 174.891 174.600 0.017 0.000 1.222 179 S CA 1.102 59.320 58.200 0.030 0.000 0.922 179 S CB -0.719 62.520 63.200 0.066 0.000 1.023 179 S HN 0.551 nan 8.310 nan 0.000 0.591 180 K N 0.784 121.174 120.400 -0.017 0.000 2.410 180 K HA 0.214 4.530 4.320 -0.006 0.000 0.200 180 K C 0.636 177.206 176.600 -0.051 0.000 1.023 180 K CA -0.231 56.039 56.287 -0.028 0.000 1.149 180 K CB 0.083 32.557 32.500 -0.044 0.000 0.859 180 K HN 0.390 nan 8.250 nan 0.000 0.514 181 R N 0.362 120.834 120.500 -0.047 0.000 3.322 181 R HA -0.201 4.136 4.340 -0.006 0.000 0.253 181 R C 0.759 176.974 176.300 -0.141 0.000 0.987 181 R CA 0.255 56.306 56.100 -0.082 0.000 0.666 181 R CB -2.519 27.749 30.300 -0.053 0.000 1.072 181 R HN 0.217 nan 8.270 nan 0.000 0.447 182 L N -0.820 120.310 121.223 -0.155 0.000 2.515 182 L HA 0.084 4.421 4.340 -0.006 0.000 0.223 182 L C 1.871 178.619 176.870 -0.204 0.000 1.079 182 L CA 1.334 56.057 54.840 -0.195 0.000 0.857 182 L CB 0.206 42.129 42.059 -0.225 0.000 1.050 182 L HN 0.203 nan 8.230 nan 0.000 0.476 183 T N 0.831 115.264 114.554 -0.201 0.000 2.684 183 T HA -0.098 4.249 4.350 -0.006 0.000 0.267 183 T C -0.691 173.754 174.700 -0.426 0.000 1.036 183 T CA 1.849 63.815 62.100 -0.224 0.000 1.148 183 T CB -1.026 67.758 68.868 -0.139 0.000 0.863 183 T HN 0.256 nan 8.240 nan 0.000 0.436 184 P HA -0.030 nan 4.420 nan 0.000 0.215 184 P C 1.694 178.620 177.300 -0.624 0.000 1.153 184 P CA 0.623 62.951 63.100 -1.287 0.000 0.853 184 P CB -0.280 30.647 31.700 -1.288 0.000 0.788 185 V N -0.651 119.071 119.914 -0.320 0.000 2.332 185 V HA -0.250 3.867 4.120 -0.006 0.000 0.248 185 V C 2.468 178.569 176.094 0.012 0.000 1.055 185 V CA 1.729 63.980 62.300 -0.083 0.000 1.038 185 V CB -1.394 30.420 31.823 -0.014 0.000 0.651 185 V HN 0.049 nan 8.190 nan 0.000 0.450 186 L N -0.791 120.410 121.223 -0.036 0.000 2.017 186 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 186 L C 2.334 179.120 176.870 -0.139 0.000 1.073 186 L CA 1.757 56.602 54.840 0.009 0.000 0.745 186 L CB -0.467 41.568 42.059 -0.040 0.000 0.894 186 L HN 0.237 nan 8.230 nan 0.000 0.432 187 I N -0.506 119.927 120.570 -0.229 0.000 2.142 187 I HA -0.321 3.846 4.170 -0.006 0.000 0.240 187 I C 2.502 178.472 176.117 -0.244 0.000 1.078 187 I CA 1.447 62.588 61.300 -0.266 0.000 1.343 187 I CB -0.325 37.511 38.000 -0.272 0.000 1.046 187 I HN 0.152 nan 8.210 nan 0.000 0.405 188 K N 0.205 120.510 120.400 -0.158 0.000 2.113 188 K HA -0.272 4.045 4.320 -0.006 0.000 0.208 188 K C 2.083 178.568 176.600 -0.192 0.000 1.047 188 K CA 1.809 58.031 56.287 -0.109 0.000 0.928 188 K CB -0.146 32.339 32.500 -0.024 0.000 0.716 188 K HN 0.185 nan 8.250 nan 0.000 0.446 189 E N 1.178 121.228 120.200 -0.251 0.000 2.076 189 E HA -0.129 4.218 4.350 -0.006 0.000 0.190 189 E C 1.752 178.104 176.600 -0.413 0.000 0.979 189 E CA 0.691 56.839 56.400 -0.419 0.000 0.807 189 E CB -0.123 29.111 29.700 -0.777 0.000 0.761 189 E HN 0.166 nan 8.360 nan 0.000 0.454 190 I N 0.416 120.764 120.570 -0.371 0.000 2.252 190 I HA -0.211 3.956 4.170 -0.006 0.000 0.245 190 I C 1.861 177.719 176.117 -0.431 0.000 1.102 190 I CA 1.563 62.630 61.300 -0.387 0.000 1.385 190 I CB -0.691 37.090 38.000 -0.365 0.000 1.064 190 I HN 0.115 nan 8.210 nan 0.000 0.414 191 T N 0.855 115.169 114.554 -0.400 0.000 2.580 191 T HA -0.291 4.055 4.350 -0.006 0.000 0.265 191 T C 2.053 176.562 174.700 -0.318 0.000 1.063 191 T CA 1.946 63.814 62.100 -0.386 0.000 1.170 191 T CB -0.469 68.204 68.868 -0.326 0.000 0.863 191 T HN 0.340 nan 8.240 nan 0.000 0.418 192 R N 0.812 121.164 120.500 -0.248 0.000 2.159 192 R HA -0.216 4.120 4.340 -0.006 0.000 0.252 192 R C 2.601 178.775 176.300 -0.210 0.000 1.144 192 R CA 1.868 57.846 56.100 -0.203 0.000 0.961 192 R CB -0.152 30.034 30.300 -0.191 0.000 0.877 192 R HN 0.392 nan 8.270 nan 0.000 0.444 193 R N -0.685 119.680 120.500 -0.224 0.000 2.090 193 R HA -0.046 4.290 4.340 -0.006 0.000 0.228 193 R C 2.314 178.590 176.300 -0.041 0.000 1.110 193 R CA 1.354 57.398 56.100 -0.093 0.000 0.973 193 R CB -0.120 30.173 30.300 -0.012 0.000 0.869 193 R HN 0.118 nan 8.270 nan 0.000 0.440 194 V N 1.697 121.406 119.914 -0.341 0.000 2.358 194 V HA -0.237 3.880 4.120 -0.006 0.000 0.246 194 V C 1.620 177.454 176.094 -0.434 0.000 1.047 194 V CA 1.857 63.861 62.300 -0.494 0.000 1.035 194 V CB -0.658 30.692 31.823 -0.788 0.000 0.658 194 V HN 0.409 nan 8.190 nan 0.000 0.452 195 N N -0.123 118.256 118.700 -0.535 0.000 2.166 195 N HA -0.171 4.566 4.740 -0.006 0.000 0.186 195 N C 1.829 177.006 175.510 -0.555 0.000 1.019 195 N CA 0.746 53.280 53.050 -0.860 0.000 0.856 195 N CB -0.116 37.976 38.487 -0.659 0.000 0.993 195 N HN 0.289 nan 8.380 nan 0.000 0.426 196 K N 0.669 120.918 120.400 -0.252 0.000 2.280 196 K HA -0.009 4.308 4.320 -0.006 0.000 0.202 196 K C 1.214 177.776 176.600 -0.063 0.000 1.047 196 K CA 0.613 56.836 56.287 -0.106 0.000 0.942 196 K CB -0.225 32.238 32.500 -0.060 0.000 0.739 196 K HN 0.304 nan 8.250 nan 0.000 0.457 197 C N 0.706 119.974 119.300 -0.054 0.000 2.693 197 C HA 0.107 4.563 4.460 -0.006 0.000 0.286 197 C C 0.404 175.376 174.990 -0.029 0.000 1.277 197 C CA -0.580 58.445 59.018 0.012 0.000 1.705 197 C CB -0.981 26.867 27.740 0.180 0.000 1.879 197 C HN 0.503 nan 8.230 nan 0.000 0.607 198 D N 0.204 120.507 120.400 -0.161 0.000 3.017 198 D HA -0.137 4.500 4.640 -0.006 0.000 0.220 198 D C -0.292 175.856 176.300 -0.253 0.000 1.141 198 D CA 0.596 54.566 54.000 -0.049 0.000 0.848 198 D CB -0.959 39.975 40.800 0.224 0.000 1.102 198 D HN 0.338 nan 8.370 nan 0.000 0.427 199 I N -0.570 119.652 120.570 -0.581 0.000 2.392 199 I HA 0.258 4.425 4.170 -0.006 0.000 0.295 199 I C 0.926 176.522 176.117 -0.869 0.000 0.985 199 I CA -0.396 60.638 61.300 -0.444 0.000 1.221 199 I CB 1.050 38.919 38.000 -0.218 0.000 1.366 199 I HN 0.069 nan 8.210 nan 0.000 0.467 200 W N 3.175 124.391 121.300 -0.141 0.000 2.714 200 W HA 0.236 4.893 4.660 -0.005 0.000 0.353 200 W C 0.611 176.796 176.519 -0.557 0.000 0.999 200 W CA -0.040 57.088 57.345 -0.361 0.000 1.629 200 W CB 0.346 29.536 29.460 -0.450 0.000 1.106 200 W HN 0.428 nan 8.180 nan 0.000 0.545 201 H N -0.207 119.040 119.070 0.295 0.000 2.941 201 H HA 0.842 5.395 4.556 -0.006 0.000 0.344 201 H C -0.655 174.815 175.328 0.236 0.000 1.235 201 H CA -1.037 55.210 56.048 0.330 0.000 1.149 201 H CB 1.694 31.640 29.762 0.306 0.000 1.885 201 H HN -0.239 nan 8.280 nan 0.000 0.558 202 A N 1.293 124.374 122.820 0.436 0.000 2.555 202 A HA 0.390 4.707 4.320 -0.006 0.000 0.297 202 A C -1.881 175.920 177.584 0.361 0.000 1.060 202 A CA -0.566 51.653 52.037 0.303 0.000 0.710 202 A CB 1.646 20.771 19.000 0.208 0.000 1.282 202 A HN 0.389 nan 8.150 nan 0.000 0.399 203 L N 3.268 124.644 121.223 0.255 0.000 2.264 203 L HA 0.828 5.165 4.340 -0.006 0.000 0.289 203 L C -0.996 176.062 176.870 0.313 0.000 1.044 203 L CA -0.183 54.797 54.840 0.234 0.000 0.807 203 L CB 0.549 42.705 42.059 0.160 0.000 1.192 203 L HN 0.774 nan 8.230 nan 0.000 0.425 204 Y N 1.578 121.981 120.300 0.172 0.000 2.553 204 Y HA 0.888 5.434 4.550 -0.006 0.000 0.347 204 Y C -0.285 175.721 175.900 0.177 0.000 1.019 204 Y CA -0.858 57.328 58.100 0.144 0.000 1.032 204 Y CB 0.952 39.493 38.460 0.135 0.000 1.284 204 Y HN 0.680 nan 8.280 nan 0.000 0.466 205 T N -0.467 114.166 114.554 0.133 0.000 2.940 205 T HA 0.994 5.341 4.350 -0.006 0.000 0.288 205 T C -0.620 174.185 174.700 0.176 0.000 1.045 205 T CA -0.391 61.677 62.100 -0.053 0.000 1.018 205 T CB 1.635 70.297 68.868 -0.344 0.000 1.151 205 T HN 1.925 nan 8.240 nan 0.000 0.529 206 A N -0.376 122.536 122.820 0.154 0.000 2.594 206 A HA 0.676 4.993 4.320 -0.006 0.000 0.301 206 A C 0.814 178.539 177.584 0.236 0.000 1.022 206 A CA -0.295 51.890 52.037 0.247 0.000 0.738 206 A CB 0.193 19.387 19.000 0.322 0.000 1.263 206 A HN 1.378 nan 8.150 nan 0.000 0.409 207 G N 1.209 110.157 108.800 0.247 0.000 2.422 207 G HA2 0.153 4.109 3.960 -0.006 0.000 0.218 207 G HA3 0.153 4.109 3.960 -0.006 0.000 0.218 207 G C 0.998 176.050 174.900 0.253 0.000 1.146 207 G CA 1.390 46.649 45.100 0.264 0.000 0.769 207 G HN 1.496 nan 8.290 nan 0.000 0.547 208 I N -0.273 120.446 120.570 0.247 0.000 3.079 208 I HA 0.380 4.546 4.170 -0.006 0.000 0.295 208 I C -0.411 175.865 176.117 0.264 0.000 1.094 208 I CA -0.367 61.072 61.300 0.231 0.000 1.295 208 I CB 1.210 39.339 38.000 0.215 0.000 1.443 208 I HN -0.166 nan 8.210 nan 0.000 0.607 209 V N 5.713 125.771 119.914 0.240 0.000 2.320 209 V HA 0.325 4.442 4.120 -0.006 0.000 0.265 209 V C 0.462 176.726 176.094 0.283 0.000 1.048 209 V CA -0.287 62.191 62.300 0.296 0.000 0.865 209 V CB 0.347 32.307 31.823 0.227 0.000 1.043 209 V HN 0.506 nan 8.190 nan 0.000 0.474 210 L N 6.298 127.627 121.223 0.176 0.000 2.334 210 L HA 0.547 4.883 4.340 -0.006 0.000 0.270 210 L C -2.274 174.365 176.870 -0.384 0.000 1.018 210 L CA -2.302 52.334 54.840 -0.339 0.000 0.811 210 L CB 1.445 42.925 42.059 -0.964 0.000 1.271 210 L HN 0.302 nan 8.230 nan 0.000 0.443 211 P HA -0.108 nan 4.420 nan 0.000 0.243 211 P C -0.394 176.461 177.300 -0.741 0.000 1.107 211 P CA 0.908 63.388 63.100 -1.032 0.000 0.848 211 P CB -0.059 31.242 31.700 -0.665 0.000 0.771 212 A N 3.544 125.808 122.820 -0.926 0.000 2.451 212 A HA -0.082 4.234 4.320 -0.006 0.000 0.273 212 A C -2.322 175.236 177.584 -0.043 0.000 1.384 212 A CA -0.826 50.986 52.037 -0.374 0.000 0.719 212 A CB -2.083 16.746 19.000 -0.285 0.000 1.146 212 A HN 0.282 nan 8.150 nan 0.000 0.353 213 P HA 0.286 nan 4.420 nan 0.000 0.271 213 P C 1.045 178.253 177.300 -0.153 0.000 1.220 213 P CA 0.179 63.101 63.100 -0.297 0.000 0.768 213 P CB 1.439 32.995 31.700 -0.239 0.000 0.848 214 V N 2.316 122.131 119.914 -0.166 0.000 2.871 214 V HA -0.006 4.111 4.120 -0.006 0.000 0.256 214 V C 0.724 176.764 176.094 -0.089 0.000 1.082 214 V CA 1.822 64.070 62.300 -0.087 0.000 1.105 214 V CB -0.018 31.767 31.823 -0.063 0.000 0.713 214 V HN 0.688 nan 8.190 nan 0.000 0.473 215 S N -1.924 113.717 115.700 -0.098 0.000 2.587 215 S HA 0.549 5.016 4.470 -0.006 0.000 0.269 215 S C -0.949 173.659 174.600 0.013 0.000 1.154 215 S CA -0.241 57.910 58.200 -0.081 0.000 0.824 215 S CB 2.235 65.310 63.200 -0.208 0.000 1.118 215 S HN 0.243 nan 8.310 nan 0.000 0.462 216 T N 2.167 116.737 114.554 0.026 0.000 3.031 216 T HA 0.533 4.879 4.350 -0.006 0.000 0.305 216 T C -0.643 174.129 174.700 0.120 0.000 0.985 216 T CA -0.413 61.742 62.100 0.091 0.000 1.008 216 T CB 0.400 69.275 68.868 0.011 0.000 1.005 216 T HN 0.696 nan 8.240 nan 0.000 0.444 217 C N 2.029 121.455 119.300 0.209 0.000 2.451 217 C HA 0.839 5.296 4.460 -0.006 0.000 0.391 217 C C 0.327 175.402 174.990 0.140 0.000 1.286 217 C CA -0.973 58.130 59.018 0.142 0.000 1.935 217 C CB 1.289 29.113 27.740 0.139 0.000 2.188 217 C HN 0.921 nan 8.230 nan 0.000 0.523 218 R N -0.238 120.269 120.500 0.013 0.000 2.574 218 R HA 0.450 4.787 4.340 -0.006 0.000 0.288 218 R C -1.847 174.328 176.300 -0.210 0.000 1.004 218 R CA -0.362 55.672 56.100 -0.110 0.000 0.895 218 R CB 0.879 31.147 30.300 -0.053 0.000 1.191 218 R HN 0.780 nan 8.270 nan 0.000 0.444 219 Y N 1.589 121.814 120.300 -0.125 0.000 2.397 219 Y HA 0.162 4.710 4.550 -0.005 0.000 0.335 219 Y C 0.867 176.566 175.900 -0.333 0.000 1.213 219 Y CA 0.596 58.600 58.100 -0.159 0.000 1.391 219 Y CB 1.296 39.695 38.460 -0.102 0.000 1.293 219 Y HN 0.542 nan 8.280 nan 0.000 0.557 220 T N -0.202 114.255 114.554 -0.161 0.000 2.912 220 T HA 0.475 4.822 4.350 -0.006 0.000 0.299 220 T C -1.252 173.369 174.700 -0.132 0.000 1.052 220 T CA -1.119 60.862 62.100 -0.198 0.000 0.996 220 T CB 1.323 70.202 68.868 0.018 0.000 1.070 220 T HN 0.534 nan 8.240 nan 0.000 0.465 221 H N 1.639 120.820 119.070 0.186 0.000 2.495 221 H HA 0.575 5.128 4.556 -0.005 0.000 0.348 221 H C -0.408 174.884 175.328 -0.059 0.000 1.113 221 H CA -0.897 55.189 56.048 0.062 0.000 1.195 221 H CB 1.784 31.528 29.762 -0.030 0.000 1.521 221 H HN 0.400 nan 8.280 nan 0.000 0.509 222 R N 3.327 123.722 120.500 -0.175 0.000 2.337 222 R HA 0.307 4.643 4.340 -0.006 0.000 0.319 222 R C -2.929 173.230 176.300 -0.235 0.000 0.954 222 R CA -2.146 53.679 56.100 -0.459 0.000 0.840 222 R CB 0.931 30.528 30.300 -1.172 0.000 1.164 222 R HN 0.395 nan 8.270 nan 0.000 0.472 223 P HA 0.031 nan 4.420 nan 0.000 0.264 223 P C 0.250 177.465 177.300 -0.142 0.000 1.193 223 P CA 0.256 63.311 63.100 -0.075 0.000 0.763 223 P CB 0.637 32.404 31.700 0.111 0.000 0.810 224 L N 1.763 122.884 121.223 -0.170 0.000 2.642 224 L HA 0.255 4.592 4.340 -0.006 0.000 0.233 224 L C 0.918 177.696 176.870 -0.154 0.000 1.077 224 L CA 0.510 55.225 54.840 -0.209 0.000 0.879 224 L CB 0.118 42.012 42.059 -0.276 0.000 1.151 224 L HN 0.352 nan 8.230 nan 0.000 0.495 225 N N -0.679 117.943 118.700 -0.130 0.000 2.726 225 N HA 0.005 4.742 4.740 -0.006 0.000 0.253 225 N C 0.141 175.614 175.510 -0.061 0.000 1.530 225 N CA -0.453 52.536 53.050 -0.101 0.000 0.772 225 N CB 0.397 38.783 38.487 -0.168 0.000 1.220 225 N HN 0.202 nan 8.380 nan 0.000 0.508 226 W N 3.026 124.246 121.300 -0.133 0.000 2.338 226 W HA -0.167 4.490 4.660 -0.005 0.000 0.304 226 W C 2.030 178.519 176.519 -0.050 0.000 1.212 226 W CA 1.729 59.014 57.345 -0.101 0.000 1.264 226 W CB 0.322 29.716 29.460 -0.109 0.000 1.142 226 W HN 0.379 nan 8.180 nan 0.000 0.512 227 K N 1.116 121.655 120.400 0.231 0.000 2.020 227 K HA -0.287 4.029 4.320 -0.006 0.000 0.212 227 K C 2.131 178.659 176.600 -0.120 0.000 1.050 227 K CA 2.448 58.814 56.287 0.132 0.000 0.929 227 K CB -0.680 31.923 32.500 0.172 0.000 0.714 227 K HN 0.118 nan 8.250 nan 0.000 0.443 228 K N 0.089 120.352 120.400 -0.229 0.000 2.057 228 K HA -0.102 4.215 4.320 -0.006 0.000 0.207 228 K C 2.095 178.377 176.600 -0.530 0.000 1.049 228 K CA 1.564 57.532 56.287 -0.530 0.000 0.931 228 K CB -0.164 31.927 32.500 -0.682 0.000 0.714 228 K HN 0.184 nan 8.250 nan 0.000 0.440 229 L N 0.067 121.010 121.223 -0.467 0.000 2.131 229 L HA -0.204 4.133 4.340 -0.006 0.000 0.210 229 L C 2.393 179.014 176.870 -0.415 0.000 1.092 229 L CA 1.295 55.874 54.840 -0.434 0.000 0.759 229 L CB -0.445 41.376 42.059 -0.395 0.000 0.903 229 L HN 0.335 nan 8.230 nan 0.000 0.435 230 Y N 0.852 120.687 120.300 -0.776 0.000 2.153 230 Y HA -0.191 4.356 4.550 -0.005 0.000 0.289 230 Y C 2.447 178.141 175.900 -0.342 0.000 1.127 230 Y CA 1.124 58.789 58.100 -0.724 0.000 1.131 230 Y CB 0.240 37.981 38.460 -1.198 0.000 0.995 230 Y HN 0.068 nan 8.280 nan 0.000 0.505 231 E N -0.026 119.964 120.200 -0.350 0.000 2.510 231 E HA -0.080 4.266 4.350 -0.006 0.000 0.202 231 E C 0.935 177.424 176.600 -0.185 0.000 1.072 231 E CA 0.522 56.775 56.400 -0.245 0.000 0.883 231 E CB 0.220 29.948 29.700 0.048 0.000 0.818 231 E HN 0.350 nan 8.360 nan 0.000 0.548 232 V N 0.669 120.445 119.914 -0.230 0.000 3.252 232 V HA -0.026 4.091 4.120 -0.006 0.000 0.320 232 V C -0.371 175.720 176.094 -0.005 0.000 1.459 232 V CA -0.097 62.124 62.300 -0.131 0.000 1.095 232 V CB 0.119 31.785 31.823 -0.263 0.000 0.997 232 V HN 0.058 nan 8.190 nan 0.000 0.469 233 D N -0.187 120.156 120.400 -0.094 0.000 2.751 233 D HA -0.244 4.393 4.640 -0.006 0.000 0.233 233 D C 0.547 176.862 176.300 0.025 0.000 1.149 233 D CA 0.929 54.900 54.000 -0.049 0.000 0.682 233 D CB -1.198 39.585 40.800 -0.028 0.000 1.068 233 D HN 0.469 nan 8.370 nan 0.000 0.429 234 F N -0.266 119.545 119.950 -0.231 0.000 2.731 234 F HA 0.160 4.683 4.527 -0.006 0.000 0.298 234 F C 1.372 177.035 175.800 -0.228 0.000 1.106 234 F CA 0.580 58.423 58.000 -0.261 0.000 1.329 234 F CB 1.120 39.923 39.000 -0.329 0.000 1.100 234 F HN -0.066 nan 8.300 nan 0.000 0.592 235 T N -0.830 113.688 114.554 -0.060 0.000 3.097 235 T HA 0.569 4.915 4.350 -0.006 0.000 0.332 235 T C -0.136 174.607 174.700 0.071 0.000 1.269 235 T CA -0.451 61.628 62.100 -0.034 0.000 1.076 235 T CB 0.809 69.634 68.868 -0.071 0.000 1.209 235 T HN 0.134 nan 8.240 nan 0.000 0.474 236 G N 2.212 111.095 108.800 0.140 0.000 2.562 236 G HA2 0.593 4.550 3.960 -0.006 0.000 0.275 236 G HA3 0.593 4.550 3.960 -0.006 0.000 0.275 236 G C -0.833 174.255 174.900 0.312 0.000 1.196 236 G CA -0.700 44.535 45.100 0.225 0.000 0.908 236 G HN 0.821 nan 8.290 nan 0.000 0.524 237 L N 1.580 122.981 121.223 0.296 0.000 2.276 237 L HA 0.359 4.696 4.340 -0.006 0.000 0.286 237 L C -1.895 175.066 176.870 0.151 0.000 1.024 237 L CA -1.716 53.242 54.840 0.197 0.000 0.826 237 L CB 1.640 43.750 42.059 0.084 0.000 1.211 237 L HN 0.304 nan 8.230 nan 0.000 0.422 238 P HA 0.104 nan 4.420 nan 0.000 0.271 238 P C -0.983 176.408 177.300 0.152 0.000 1.216 238 P CA -0.382 62.805 63.100 0.146 0.000 0.776 238 P CB 0.414 32.213 31.700 0.164 0.000 0.881 239 D N 1.642 122.101 120.400 0.098 0.000 2.629 239 D HA 0.088 4.725 4.640 -0.006 0.000 0.228 239 D C 1.317 177.602 176.300 -0.025 0.000 1.127 239 D CA 1.630 55.655 54.000 0.042 0.000 0.855 239 D CB 0.045 40.859 40.800 0.023 0.000 1.180 239 D HN 0.721 nan 8.370 nan 0.000 0.484 240 G N 2.182 110.948 108.800 -0.056 0.000 2.371 240 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.299 240 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.299 240 G C -0.217 174.494 174.900 -0.314 0.000 1.014 240 G CA 0.343 45.353 45.100 -0.150 0.000 1.097 240 G HN 0.679 nan 8.290 nan 0.000 0.512 241 H N -0.746 118.293 119.070 -0.051 0.000 2.894 241 H HA 0.421 4.974 4.556 -0.006 0.000 0.367 241 H C 0.487 175.751 175.328 -0.106 0.000 1.144 241 H CA 0.136 56.129 56.048 -0.092 0.000 1.180 241 H CB 1.724 31.414 29.762 -0.120 0.000 1.758 241 H HN 0.261 nan 8.280 nan 0.000 0.541 242 T N 0.813 115.381 114.554 0.024 0.000 2.899 242 T HA 0.029 4.376 4.350 -0.006 0.000 0.295 242 T C 1.496 176.108 174.700 -0.146 0.000 1.033 242 T CA -0.613 61.459 62.100 -0.046 0.000 1.084 242 T CB 1.582 70.420 68.868 -0.050 0.000 0.979 242 T HN 0.615 nan 8.240 nan 0.000 0.532 243 E N 0.470 120.604 120.200 -0.110 0.000 2.160 243 E HA -0.220 4.126 4.350 -0.006 0.000 0.195 243 E C 2.008 178.479 176.600 -0.216 0.000 0.991 243 E CA 1.185 57.502 56.400 -0.138 0.000 0.810 243 E CB 0.081 29.815 29.700 0.056 0.000 0.742 243 E HN 0.813 nan 8.360 nan 0.000 0.466 244 E N 0.252 120.371 120.200 -0.135 0.000 2.072 244 E HA -0.201 4.145 4.350 -0.006 0.000 0.191 244 E C 1.536 178.010 176.600 -0.209 0.000 0.985 244 E CA 1.104 57.425 56.400 -0.132 0.000 0.801 244 E CB 0.097 29.755 29.700 -0.070 0.000 0.750 244 E HN 0.209 nan 8.360 nan 0.000 0.452 245 D N 0.273 120.546 120.400 -0.212 0.000 2.133 245 D HA -0.214 4.422 4.640 -0.006 0.000 0.192 245 D C 1.906 177.960 176.300 -0.410 0.000 1.001 245 D CA 1.317 55.180 54.000 -0.229 0.000 0.844 245 D CB -0.090 40.642 40.800 -0.113 0.000 0.944 245 D HN 0.286 nan 8.370 nan 0.000 0.447 246 M N 0.125 119.315 119.600 -0.683 0.000 2.156 246 M HA -0.049 4.428 4.480 -0.006 0.000 0.264 246 M C 2.417 178.229 176.300 -0.812 0.000 1.067 246 M CA 0.628 55.286 55.300 -1.071 0.000 1.131 246 M CB -0.865 30.394 32.600 -2.236 0.000 1.368 246 M HN 0.040 nan 8.290 nan 0.000 0.416 247 I N 0.817 121.042 120.570 -0.575 0.000 2.087 247 I HA -0.301 3.866 4.170 -0.006 0.000 0.240 247 I C 2.621 178.624 176.117 -0.190 0.000 1.054 247 I CA 1.935 63.103 61.300 -0.220 0.000 1.311 247 I CB -1.429 36.519 38.000 -0.087 0.000 1.024 247 I HN 0.219 nan 8.210 nan 0.000 0.402 248 A N 0.524 123.227 122.820 -0.195 0.000 1.902 248 A HA -0.259 4.058 4.320 -0.006 0.000 0.217 248 A C 2.247 179.736 177.584 -0.159 0.000 1.181 248 A CA 1.991 53.940 52.037 -0.146 0.000 0.623 248 A CB -0.670 18.255 19.000 -0.125 0.000 0.818 248 A HN 0.467 nan 8.150 nan 0.000 0.443 249 E N 0.725 120.791 120.200 -0.224 0.000 2.160 249 E HA -0.162 4.185 4.350 -0.006 0.000 0.195 249 E C 1.199 177.698 176.600 -0.169 0.000 0.991 249 E CA 1.720 57.995 56.400 -0.208 0.000 0.810 249 E CB -0.159 29.367 29.700 -0.290 0.000 0.742 249 E HN 0.626 nan 8.360 nan 0.000 0.466 250 N N -0.161 118.429 118.700 -0.183 0.000 2.203 250 N HA 0.176 4.913 4.740 -0.006 0.000 0.207 250 N C -0.612 174.835 175.510 -0.104 0.000 1.130 250 N CA 0.525 53.498 53.050 -0.130 0.000 0.861 250 N CB 0.659 39.084 38.487 -0.104 0.000 1.005 250 N HN 0.130 nan 8.380 nan 0.000 0.507 251 A N 1.122 123.883 122.820 -0.098 0.000 2.540 251 A HA 0.250 4.567 4.320 -0.006 0.000 0.239 251 A C -0.213 177.320 177.584 -0.086 0.000 1.061 251 A CA 0.388 52.374 52.037 -0.084 0.000 0.758 251 A CB 0.159 19.116 19.000 -0.071 0.000 0.991 251 A HN 0.159 nan 8.150 nan 0.000 0.502 252 L N 3.507 124.660 121.223 -0.117 0.000 2.408 252 L HA 0.596 4.933 4.340 -0.006 0.000 0.268 252 L C -2.091 174.691 176.870 -0.147 0.000 0.986 252 L CA -1.638 53.100 54.840 -0.170 0.000 0.820 252 L CB 1.529 43.423 42.059 -0.275 0.000 1.303 252 L HN 0.528 nan 8.230 nan 0.000 0.411 253 P HA 0.224 nan 4.420 nan 0.000 0.270 253 P C -0.128 177.092 177.300 -0.132 0.000 1.227 253 P CA -0.137 62.903 63.100 -0.100 0.000 0.788 253 P CB 0.648 32.311 31.700 -0.062 0.000 0.926 254 A N 1.025 123.788 122.820 -0.094 0.000 2.021 254 A HA 0.017 4.333 4.320 -0.006 0.000 0.216 254 A C 0.671 178.201 177.584 -0.091 0.000 1.163 254 A CA 1.140 53.122 52.037 -0.093 0.000 0.676 254 A CB -0.247 18.716 19.000 -0.063 0.000 0.818 254 A HN 0.494 nan 8.150 nan 0.000 0.453 255 K N 0.911 121.265 120.400 -0.076 0.000 2.259 255 K HA 0.422 4.738 4.320 -0.006 0.000 0.252 255 K C -0.330 176.231 176.600 -0.065 0.000 0.936 255 K CA -0.305 55.947 56.287 -0.059 0.000 0.810 255 K CB 1.675 34.157 32.500 -0.030 0.000 1.143 255 K HN 0.332 nan 8.250 nan 0.000 0.427 256 T N -0.567 113.949 114.554 -0.062 0.000 2.802 256 T HA 0.122 4.469 4.350 -0.006 0.000 0.305 256 T C 0.819 175.517 174.700 -0.003 0.000 1.053 256 T CA -0.181 61.887 62.100 -0.052 0.000 1.058 256 T CB 1.113 69.953 68.868 -0.046 0.000 0.988 256 T HN 0.543 nan 8.240 nan 0.000 0.539 257 K N -0.122 120.293 120.400 0.024 0.000 2.329 257 K HA 0.127 4.443 4.320 -0.006 0.000 0.198 257 K C 1.034 177.653 176.600 0.031 0.000 1.085 257 K CA 0.282 56.591 56.287 0.037 0.000 0.961 257 K CB 0.233 32.772 32.500 0.065 0.000 0.971 257 K HN 0.885 nan 8.250 nan 0.000 0.502 258 T N 0.163 114.741 114.554 0.040 0.000 2.888 258 T HA 0.362 4.709 4.350 -0.006 0.000 0.301 258 T C 0.172 174.898 174.700 0.044 0.000 1.001 258 T CA -0.777 61.348 62.100 0.042 0.000 1.147 258 T CB 1.210 70.113 68.868 0.059 0.000 0.931 258 T HN 0.148 nan 8.240 nan 0.000 0.541 259 A N 2.731 125.572 122.820 0.036 0.000 2.492 259 A HA 0.574 4.890 4.320 -0.006 0.000 0.254 259 A C 1.597 179.205 177.584 0.041 0.000 1.091 259 A CA 0.110 52.168 52.037 0.034 0.000 0.768 259 A CB -1.046 17.970 19.000 0.027 0.000 1.028 259 A HN 2.252 nan 8.150 nan 0.000 0.498 260 G N 1.492 110.317 108.800 0.042 0.000 2.238 260 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.217 260 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.217 260 G C 0.320 175.254 174.900 0.056 0.000 0.996 260 G CA -0.050 45.078 45.100 0.046 0.000 0.632 260 G HN 0.842 nan 8.290 nan 0.000 0.503 261 L N 1.354 122.616 121.223 0.065 0.000 2.640 261 L HA 0.326 4.663 4.340 -0.006 0.000 0.280 261 L C 0.906 177.830 176.870 0.090 0.000 1.229 261 L CA 0.690 55.578 54.840 0.080 0.000 0.919 261 L CB 0.427 42.538 42.059 0.086 0.000 1.168 261 L HN 0.533 nan 8.230 nan 0.000 0.496 262 R N 3.488 124.053 120.500 0.109 0.000 2.680 262 R HA 0.330 4.667 4.340 -0.006 0.000 0.269 262 R C -1.054 175.322 176.300 0.127 0.000 1.026 262 R CA -0.953 55.214 56.100 0.111 0.000 0.889 262 R CB 1.594 31.932 30.300 0.063 0.000 1.241 262 R HN 0.453 nan 8.270 nan 0.000 0.463 263 K N 1.712 122.161 120.400 0.081 0.000 2.414 263 K HA 0.053 4.370 4.320 -0.006 0.000 0.272 263 K C -0.254 176.278 176.600 -0.114 0.000 0.993 263 K CA -0.189 56.018 56.287 -0.133 0.000 0.964 263 K CB 0.378 32.798 32.500 -0.134 0.000 0.925 263 K HN 0.297 nan 8.250 nan 0.000 0.487 264 L N 3.021 124.136 121.223 -0.180 0.000 2.410 264 L HA 0.098 4.434 4.340 -0.006 0.000 0.273 264 L C -0.411 176.431 176.870 -0.047 0.000 1.152 264 L CA 0.896 55.697 54.840 -0.065 0.000 0.855 264 L CB 0.280 42.326 42.059 -0.021 0.000 1.129 264 L HN 0.455 nan 8.230 nan 0.000 0.463 265 K N 3.525 123.921 120.400 -0.008 0.000 2.281 265 K HA 0.297 4.614 4.320 -0.006 0.000 0.242 265 K C 0.642 177.255 176.600 0.023 0.000 0.971 265 K CA -0.805 55.482 56.287 -0.001 0.000 0.834 265 K CB 1.876 34.377 32.500 0.001 0.000 1.181 265 K HN 0.569 nan 8.250 nan 0.000 0.435 266 K N 0.451 120.865 120.400 0.023 0.000 2.152 266 K HA -0.204 4.113 4.320 -0.006 0.000 0.206 266 K C 0.651 177.270 176.600 0.032 0.000 1.048 266 K CA 1.704 58.013 56.287 0.037 0.000 0.933 266 K CB 0.020 32.538 32.500 0.029 0.000 0.721 266 K HN 0.415 nan 8.250 nan 0.000 0.447 267 E N 1.446 121.660 120.200 0.023 0.000 2.333 267 E HA -0.133 4.213 4.350 -0.006 0.000 0.198 267 E C 1.338 177.952 176.600 0.025 0.000 1.007 267 E CA 1.242 57.654 56.400 0.021 0.000 0.845 267 E CB -0.087 29.623 29.700 0.017 0.000 0.766 267 E HN 0.412 nan 8.360 nan 0.000 0.507 268 D N -0.250 120.169 120.400 0.032 0.000 2.249 268 D HA -0.005 4.631 4.640 -0.006 0.000 0.205 268 D C 1.884 178.205 176.300 0.035 0.000 0.962 268 D CA 0.275 54.297 54.000 0.035 0.000 0.860 268 D CB 0.065 40.889 40.800 0.041 0.000 0.955 268 D HN 0.211 nan 8.370 nan 0.000 0.505 269 I N 1.790 122.388 120.570 0.048 0.000 2.068 269 I HA -0.358 3.808 4.170 -0.006 0.000 0.238 269 I C 1.865 177.964 176.117 -0.029 0.000 1.046 269 I CA 1.598 62.926 61.300 0.047 0.000 1.306 269 I CB -0.289 37.755 38.000 0.074 0.000 1.023 269 I HN -0.116 nan 8.210 nan 0.000 0.399 270 D N 0.119 120.505 120.400 -0.024 0.000 2.154 270 D HA -0.293 4.344 4.640 -0.006 0.000 0.190 270 D C 2.154 178.478 176.300 0.040 0.000 1.003 270 D CA 1.561 55.560 54.000 -0.002 0.000 0.849 270 D CB -0.262 40.541 40.800 0.005 0.000 0.942 270 D HN 0.408 nan 8.370 nan 0.000 0.446 271 Q N -0.089 119.729 119.800 0.030 0.000 2.046 271 Q HA -0.115 4.221 4.340 -0.006 0.000 0.200 271 Q C 2.294 178.312 176.000 0.031 0.000 0.975 271 Q CA 0.964 56.791 55.803 0.040 0.000 0.836 271 Q CB 0.043 28.805 28.738 0.040 0.000 0.896 271 Q HN 0.202 nan 8.270 nan 0.000 0.428 272 V N 0.571 120.481 119.914 -0.005 0.000 2.261 272 V HA -0.254 3.862 4.120 -0.006 0.000 0.246 272 V C 2.009 178.023 176.094 -0.133 0.000 1.047 272 V CA 1.839 64.105 62.300 -0.056 0.000 1.015 272 V CB -0.768 30.988 31.823 -0.112 0.000 0.642 272 V HN 0.359 nan 8.190 nan 0.000 0.446 273 F N 1.257 120.882 119.950 -0.542 0.000 2.115 273 F HA -0.270 4.253 4.527 -0.006 0.000 0.300 273 F C 2.365 178.048 175.800 -0.195 0.000 1.092 273 F CA 2.425 59.985 58.000 -0.732 0.000 1.245 273 F CB -0.192 38.370 39.000 -0.730 0.000 0.995 273 F HN 0.152 nan 8.300 nan 0.000 0.481 274 E N 0.151 120.330 120.200 -0.035 0.000 2.047 274 E HA -0.163 4.183 4.350 -0.006 0.000 0.191 274 E C 2.038 178.656 176.600 0.031 0.000 0.987 274 E CA 1.226 57.612 56.400 -0.024 0.000 0.799 274 E CB -0.736 29.003 29.700 0.065 0.000 0.752 274 E HN 0.406 nan 8.360 nan 0.000 0.449 275 L N 0.080 121.367 121.223 0.106 0.000 2.012 275 L HA -0.138 4.199 4.340 -0.006 0.000 0.210 275 L C 2.121 179.167 176.870 0.293 0.000 1.073 275 L CA 1.876 56.849 54.840 0.222 0.000 0.748 275 L CB -0.955 41.201 42.059 0.161 0.000 0.891 275 L HN 0.234 nan 8.230 nan 0.000 0.431 276 F N 1.502 121.491 119.950 0.065 0.000 2.046 276 F HA -0.266 4.258 4.527 -0.005 0.000 0.297 276 F C 2.576 178.454 175.800 0.129 0.000 1.123 276 F CA 2.622 60.710 58.000 0.146 0.000 1.199 276 F CB -0.631 38.412 39.000 0.072 0.000 0.972 276 F HN 0.327 nan 8.300 nan 0.000 0.474 277 K N 0.302 120.546 120.400 -0.260 0.000 2.147 277 K HA -0.228 4.088 4.320 -0.006 0.000 0.205 277 K C 2.323 178.796 176.600 -0.211 0.000 1.049 277 K CA 1.556 57.617 56.287 -0.376 0.000 0.936 277 K CB -0.566 31.679 32.500 -0.424 0.000 0.722 277 K HN 0.311 nan 8.250 nan 0.000 0.446 278 R N 0.044 120.504 120.500 -0.066 0.000 2.073 278 R HA -0.188 4.149 4.340 -0.006 0.000 0.234 278 R C 2.327 178.633 176.300 0.010 0.000 1.134 278 R CA 1.635 57.714 56.100 -0.034 0.000 0.952 278 R CB -0.522 29.816 30.300 0.064 0.000 0.850 278 R HN 0.443 nan 8.270 nan 0.000 0.433 279 Y N 0.651 121.056 120.300 0.175 0.000 2.163 279 Y HA -0.182 4.365 4.550 -0.006 0.000 0.288 279 Y C 2.327 178.208 175.900 -0.030 0.000 1.136 279 Y CA 1.822 60.066 58.100 0.239 0.000 1.147 279 Y CB -0.117 38.556 38.460 0.355 0.000 0.987 279 Y HN 0.153 nan 8.280 nan 0.000 0.509 280 Q N 0.176 119.828 119.800 -0.248 0.000 2.291 280 Q HA -0.164 4.172 4.340 -0.006 0.000 0.206 280 Q C 2.016 177.897 176.000 -0.198 0.000 0.976 280 Q CA 1.398 57.066 55.803 -0.225 0.000 0.875 280 Q CB -0.209 28.230 28.738 -0.498 0.000 0.927 280 Q HN 0.636 nan 8.270 nan 0.000 0.450 281 S N 0.035 115.573 115.700 -0.271 0.000 2.595 281 S HA -0.121 4.345 4.470 -0.006 0.000 0.235 281 S C 1.510 175.928 174.600 -0.303 0.000 0.974 281 S CA 0.570 58.636 58.200 -0.224 0.000 0.942 281 S CB -0.318 62.765 63.200 -0.194 0.000 0.766 281 S HN 0.479 nan 8.310 nan 0.000 0.536 282 R N -0.224 119.944 120.500 -0.553 0.000 2.240 282 R HA 0.224 4.560 4.340 -0.006 0.000 0.203 282 R C -0.156 175.807 176.300 -0.562 0.000 1.011 282 R CA 0.111 55.839 56.100 -0.619 0.000 1.007 282 R CB -0.419 29.393 30.300 -0.813 0.000 0.911 282 R HN 0.447 nan 8.270 nan 0.000 0.468 283 F N 1.367 121.226 119.950 -0.153 0.000 2.380 283 F HA 0.283 4.807 4.527 -0.005 0.000 0.319 283 F C 1.392 177.134 175.800 -0.097 0.000 1.113 283 F CA -0.953 56.980 58.000 -0.111 0.000 1.056 283 F CB 1.235 40.171 39.000 -0.106 0.000 1.289 283 F HN -0.164 nan 8.300 nan 0.000 0.515 284 E N 0.118 120.395 120.200 0.128 0.000 2.307 284 E HA 0.088 4.434 4.350 -0.006 0.000 0.195 284 E C -0.572 176.027 176.600 -0.002 0.000 0.975 284 E CA 0.234 56.649 56.400 0.025 0.000 0.878 284 E CB 0.649 30.348 29.700 -0.002 0.000 0.845 284 E HN 0.202 nan 8.360 nan 0.000 0.488 285 L N 1.948 123.169 121.223 -0.002 0.000 2.372 285 L HA 0.449 4.786 4.340 -0.006 0.000 0.273 285 L C -0.924 175.946 176.870 -0.000 0.000 0.989 285 L CA -0.715 54.101 54.840 -0.041 0.000 0.841 285 L CB 0.952 42.949 42.059 -0.103 0.000 1.225 285 L HN 0.010 nan 8.230 nan 0.000 0.414 286 I N 0.681 121.270 120.570 0.032 0.000 3.191 286 I HA 0.574 4.740 4.170 -0.006 0.000 0.313 286 I C -1.101 175.066 176.117 0.083 0.000 1.193 286 I CA -0.911 60.445 61.300 0.093 0.000 0.968 286 I CB 2.086 40.151 38.000 0.107 0.000 1.262 286 I HN 0.647 nan 8.210 nan 0.000 0.456 287 Q N 2.386 122.262 119.800 0.128 0.000 2.257 287 Q HA 0.544 4.881 4.340 -0.006 0.000 0.255 287 Q C -1.203 174.817 176.000 0.033 0.000 0.920 287 Q CA -0.731 55.059 55.803 -0.021 0.000 0.927 287 Q CB 1.574 30.156 28.738 -0.260 0.000 1.229 287 Q HN 0.678 nan 8.270 nan 0.000 0.433 288 I N 4.842 125.408 120.570 -0.007 0.000 2.260 288 I HA 0.134 4.301 4.170 -0.006 0.000 0.297 288 I C -0.550 175.640 176.117 0.122 0.000 1.143 288 I CA -0.249 61.103 61.300 0.087 0.000 1.271 288 I CB -0.074 37.962 38.000 0.062 0.000 1.461 288 I HN 0.497 nan 8.210 nan 0.000 0.530 289 F N 4.171 124.278 119.950 0.263 0.000 2.504 289 F HA 0.096 4.620 4.527 -0.006 0.000 0.369 289 F C 1.553 177.650 175.800 0.494 0.000 1.082 289 F CA -0.178 58.059 58.000 0.397 0.000 1.216 289 F CB 0.791 40.164 39.000 0.622 0.000 1.108 289 F HN 0.409 nan 8.300 nan 0.000 0.554 290 T N 0.959 115.791 114.554 0.462 0.000 2.918 290 T HA 0.105 4.452 4.350 -0.006 0.000 0.302 290 T C 1.294 176.126 174.700 0.220 0.000 1.045 290 T CA -0.816 61.475 62.100 0.318 0.000 1.114 290 T CB 1.170 70.132 68.868 0.156 0.000 0.965 290 T HN 0.781 nan 8.240 nan 0.000 0.540 291 K N 0.990 121.224 120.400 -0.277 0.000 2.113 291 K HA -0.222 4.094 4.320 -0.006 0.000 0.208 291 K C 2.060 178.563 176.600 -0.162 0.000 1.047 291 K CA 1.871 57.707 56.287 -0.752 0.000 0.928 291 K CB -0.149 31.893 32.500 -0.762 0.000 0.716 291 K HN 0.893 nan 8.250 nan 0.000 0.446 292 E N 0.781 120.964 120.200 -0.029 0.000 2.017 292 E HA -0.224 4.123 4.350 -0.006 0.000 0.193 292 E C 1.859 178.544 176.600 0.142 0.000 0.997 292 E CA 1.792 58.223 56.400 0.051 0.000 0.804 292 E CB -0.049 29.675 29.700 0.040 0.000 0.757 292 E HN 0.521 nan 8.360 nan 0.000 0.448 293 E N -0.217 120.097 120.200 0.189 0.000 2.204 293 E HA -0.191 4.156 4.350 -0.006 0.000 0.194 293 E C 2.122 178.929 176.600 0.345 0.000 0.989 293 E CA 0.677 57.221 56.400 0.241 0.000 0.824 293 E CB -0.651 29.161 29.700 0.187 0.000 0.756 293 E HN 0.316 nan 8.360 nan 0.000 0.477 294 F N 2.787 122.904 119.950 0.278 0.000 2.095 294 F HA -0.221 4.303 4.527 -0.005 0.000 0.298 294 F C 2.457 178.224 175.800 -0.055 0.000 1.104 294 F CA 2.263 60.298 58.000 0.058 0.000 1.232 294 F CB -0.060 39.086 39.000 0.243 0.000 0.987 294 F HN 0.044 nan 8.300 nan 0.000 0.475 295 E N -1.091 119.281 120.200 0.287 0.000 2.153 295 E HA -0.339 4.008 4.350 -0.006 0.000 0.194 295 E C 2.044 178.693 176.600 0.082 0.000 0.988 295 E CA 1.696 58.210 56.400 0.190 0.000 0.811 295 E CB -0.512 29.289 29.700 0.169 0.000 0.746 295 E HN 0.717 nan 8.360 nan 0.000 0.466 296 H N -0.432 118.640 119.070 0.002 0.000 2.436 296 H HA 0.068 4.621 4.556 -0.005 0.000 0.294 296 H C 1.814 177.133 175.328 -0.014 0.000 1.048 296 H CA 1.686 57.739 56.048 0.008 0.000 1.353 296 H CB -0.036 29.734 29.762 0.013 0.000 1.414 296 H HN 0.156 nan 8.280 nan 0.000 0.536 297 N N -1.038 117.559 118.700 -0.170 0.000 2.309 297 N HA -0.071 4.666 4.740 -0.006 0.000 0.182 297 N C 0.590 175.989 175.510 -0.185 0.000 1.018 297 N CA 1.482 54.337 53.050 -0.326 0.000 0.876 297 N CB 0.046 37.983 38.487 -0.916 0.000 0.972 297 N HN 0.413 nan 8.380 nan 0.000 0.434 298 F N -1.415 118.562 119.950 0.046 0.000 2.667 298 F HA 0.381 4.905 4.527 -0.006 0.000 0.288 298 F C -0.031 175.730 175.800 -0.065 0.000 1.086 298 F CA -0.662 57.330 58.000 -0.012 0.000 1.297 298 F CB 0.645 39.530 39.000 -0.191 0.000 1.059 298 F HN -0.191 nan 8.300 nan 0.000 0.624 299 I N 1.035 121.646 120.570 0.068 0.000 2.297 299 I HA 0.356 4.522 4.170 -0.006 0.000 0.291 299 I C 0.826 176.903 176.117 -0.066 0.000 1.033 299 I CA -0.115 61.175 61.300 -0.017 0.000 1.253 299 I CB 0.592 38.592 38.000 0.001 0.000 1.396 299 I HN 0.034 nan 8.210 nan 0.000 0.476 300 G N 4.198 112.918 108.800 -0.134 0.000 2.510 300 G HA2 0.239 4.196 3.960 -0.006 0.000 0.280 300 G HA3 0.239 4.196 3.960 -0.006 0.000 0.280 300 G C -0.339 174.492 174.900 -0.114 0.000 1.386 300 G CA -0.572 44.434 45.100 -0.158 0.000 1.047 300 G HN 0.574 nan 8.290 nan 0.000 0.527 301 E N -0.078 120.063 120.200 -0.099 0.000 2.480 301 E HA 0.064 4.410 4.350 -0.006 0.000 0.258 301 E C 0.178 176.735 176.600 -0.072 0.000 0.984 301 E CA 0.075 56.440 56.400 -0.059 0.000 0.930 301 E CB 0.440 30.115 29.700 -0.042 0.000 0.936 301 E HN 0.413 nan 8.360 nan 0.000 0.466 302 E N 2.588 122.761 120.200 -0.046 0.000 2.414 302 E HA -0.071 4.276 4.350 -0.006 0.000 0.263 302 E C -0.550 176.026 176.600 -0.041 0.000 1.000 302 E CA 0.740 57.114 56.400 -0.044 0.000 0.914 302 E CB 0.347 30.033 29.700 -0.023 0.000 0.948 302 E HN 0.543 nan 8.360 nan 0.000 0.444 303 S N 2.379 118.051 115.700 -0.046 0.000 3.550 303 S HA -0.224 4.242 4.470 -0.006 0.000 0.372 303 S C -0.053 174.525 174.600 -0.037 0.000 0.966 303 S CA 0.603 58.781 58.200 -0.036 0.000 1.229 303 S CB -2.229 60.959 63.200 -0.020 0.000 0.917 303 S HN 0.482 nan 8.310 nan 0.000 0.496 304 L N 1.604 122.792 121.223 -0.058 0.000 2.312 304 L HA 0.536 4.873 4.340 -0.006 0.000 0.281 304 L C -1.259 175.583 176.870 -0.046 0.000 1.070 304 L CA -2.182 52.625 54.840 -0.054 0.000 0.805 304 L CB 0.585 42.595 42.059 -0.083 0.000 1.174 304 L HN 0.224 nan 8.230 nan 0.000 0.434 305 P HA 0.023 nan 4.420 nan 0.000 0.272 305 P C 0.677 177.983 177.300 0.010 0.000 1.230 305 P CA -0.513 62.584 63.100 -0.005 0.000 0.788 305 P CB 1.197 32.898 31.700 0.002 0.000 0.949 306 L N 1.558 122.805 121.223 0.041 0.000 2.129 306 L HA -0.204 4.133 4.340 -0.006 0.000 0.212 306 L C 1.855 178.801 176.870 0.127 0.000 1.087 306 L CA 2.015 56.920 54.840 0.108 0.000 0.757 306 L CB -0.822 41.306 42.059 0.115 0.000 0.896 306 L HN 0.470 nan 8.230 nan 0.000 0.434 307 D N -1.711 118.729 120.400 0.066 0.000 2.363 307 D HA -0.151 4.486 4.640 -0.006 0.000 0.220 307 D C 1.329 177.653 176.300 0.040 0.000 0.994 307 D CA 0.671 54.700 54.000 0.048 0.000 0.890 307 D CB 0.054 40.865 40.800 0.019 0.000 0.906 307 D HN 0.458 nan 8.370 nan 0.000 0.530 308 K N -0.149 120.273 120.400 0.036 0.000 2.474 308 K HA 0.041 4.357 4.320 -0.006 0.000 0.204 308 K C 0.943 177.545 176.600 0.003 0.000 1.220 308 K CA -0.368 55.926 56.287 0.012 0.000 0.966 308 K CB 0.797 33.292 32.500 -0.009 0.000 1.049 308 K HN 0.025 nan 8.250 nan 0.000 0.554 309 Q N 1.818 121.608 119.800 -0.016 0.000 2.310 309 Q HA -0.058 4.279 4.340 -0.006 0.000 0.315 309 Q C 0.597 176.540 176.000 -0.095 0.000 1.081 309 Q CA -0.011 55.693 55.803 -0.166 0.000 0.981 309 Q CB 0.813 29.319 28.738 -0.387 0.000 1.184 309 Q HN -0.035 nan 8.270 nan 0.000 0.389 310 V N 4.466 124.228 119.914 -0.254 0.000 2.721 310 V HA 0.085 4.201 4.120 -0.006 0.000 0.236 310 V C 0.470 176.351 176.094 -0.356 0.000 1.116 310 V CA 0.203 62.369 62.300 -0.224 0.000 1.148 310 V CB 0.223 31.831 31.823 -0.360 0.000 0.886 310 V HN 0.737 nan 8.190 nan 0.000 0.490 311 I N 0.272 120.447 120.570 -0.659 0.000 2.353 311 I HA 0.480 4.647 4.170 -0.006 0.000 0.293 311 I C -1.332 174.498 176.117 -0.479 0.000 0.992 311 I CA -0.405 60.604 61.300 -0.485 0.000 1.268 311 I CB 1.054 38.762 38.000 -0.487 0.000 1.387 311 I HN 0.010 nan 8.210 nan 0.000 0.478 312 F N 5.932 125.651 119.950 -0.386 0.000 2.445 312 F HA 0.515 5.039 4.527 -0.006 0.000 0.348 312 F C 0.014 175.479 175.800 -0.559 0.000 1.125 312 F CA -0.382 57.269 58.000 -0.582 0.000 0.983 312 F CB 1.519 39.920 39.000 -0.998 0.000 1.198 312 F HN 0.324 nan 8.300 nan 0.000 0.436 313 S N 3.250 118.669 115.700 -0.468 0.000 2.502 313 S HA 0.735 5.201 4.470 -0.006 0.000 0.304 313 S C -1.372 172.825 174.600 -0.673 0.000 1.097 313 S CA -0.784 57.214 58.200 -0.338 0.000 1.045 313 S CB 1.150 64.342 63.200 -0.013 0.000 1.019 313 S HN 0.412 nan 8.310 nan 0.000 0.481 314 Y N 0.302 120.360 120.300 -0.403 0.000 2.576 314 Y HA 0.773 5.320 4.550 -0.006 0.000 0.346 314 Y C -0.180 175.477 175.900 -0.406 0.000 1.018 314 Y CA -0.975 56.819 58.100 -0.510 0.000 1.050 314 Y CB 1.710 39.625 38.460 -0.908 0.000 1.280 314 Y HN 0.487 nan 8.280 nan 0.000 0.474 315 V N 1.853 121.735 119.914 -0.054 0.000 2.971 315 V HA 0.636 4.752 4.120 -0.006 0.000 0.309 315 V C -1.642 174.480 176.094 0.047 0.000 1.130 315 V CA -0.832 61.499 62.300 0.051 0.000 0.964 315 V CB 2.442 34.325 31.823 0.100 0.000 1.029 315 V HN 0.520 nan 8.190 nan 0.000 0.427 316 V N 5.038 124.998 119.914 0.076 0.000 2.328 316 V HA 0.451 4.567 4.120 -0.006 0.000 0.278 316 V C 0.000 176.132 176.094 0.063 0.000 1.021 316 V CA -0.407 61.937 62.300 0.073 0.000 0.838 316 V CB 1.397 33.270 31.823 0.083 0.000 0.999 316 V HN 0.899 nan 8.190 nan 0.000 0.447 317 E N 4.746 124.979 120.200 0.054 0.000 2.146 317 E HA 0.318 4.664 4.350 -0.006 0.000 0.282 317 E C -0.402 176.223 176.600 0.041 0.000 0.989 317 E CA -0.711 55.717 56.400 0.046 0.000 0.799 317 E CB 0.918 30.643 29.700 0.042 0.000 1.088 317 E HN 0.585 nan 8.360 nan 0.000 0.397 318 Q N 3.604 123.426 119.800 0.038 0.000 2.443 318 Q HA 0.092 4.428 4.340 -0.006 0.000 0.232 318 Q C -1.683 174.335 176.000 0.030 0.000 1.026 318 Q CA -1.538 54.285 55.803 0.034 0.000 0.924 318 Q CB 0.323 29.081 28.738 0.033 0.000 1.256 318 Q HN 0.505 nan 8.270 nan 0.000 0.519 319 P HA -0.209 nan 4.420 nan 0.000 0.216 319 P C 0.439 177.753 177.300 0.024 0.000 1.154 319 P CA 1.797 64.911 63.100 0.024 0.000 0.865 319 P CB 0.074 31.787 31.700 0.022 0.000 0.789 320 D N -2.188 118.226 120.400 0.025 0.000 2.350 320 D HA -0.005 4.632 4.640 -0.006 0.000 0.216 320 D C 1.523 177.838 176.300 0.025 0.000 0.968 320 D CA 1.326 55.340 54.000 0.024 0.000 0.894 320 D CB -0.975 39.840 40.800 0.025 0.000 0.909 320 D HN 0.320 nan 8.370 nan 0.000 0.520 321 G N -0.407 108.410 108.800 0.028 0.000 2.218 321 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.216 321 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.216 321 G C 0.214 175.134 174.900 0.033 0.000 0.994 321 G CA -0.019 45.099 45.100 0.029 0.000 0.637 321 G HN 0.510 nan 8.290 nan 0.000 0.505 322 K N 0.868 121.288 120.400 0.035 0.000 2.368 322 K HA 0.474 4.790 4.320 -0.006 0.000 0.282 322 K C -0.121 176.505 176.600 0.042 0.000 1.035 322 K CA -0.461 55.849 56.287 0.039 0.000 0.973 322 K CB 0.233 32.757 32.500 0.041 0.000 0.957 322 K HN 0.147 nan 8.250 nan 0.000 0.474 323 I N 3.621 124.219 120.570 0.047 0.000 2.371 323 I HA -0.013 4.154 4.170 -0.006 0.000 0.290 323 I C 1.418 177.563 176.117 0.048 0.000 1.028 323 I CA 0.309 61.641 61.300 0.053 0.000 1.345 323 I CB 1.697 39.734 38.000 0.062 0.000 1.407 323 I HN 0.737 nan 8.210 nan 0.000 0.501 324 T N 0.128 114.706 114.554 0.040 0.000 2.990 324 T HA 0.308 4.655 4.350 -0.006 0.000 0.249 324 T C 0.309 175.009 174.700 -0.000 0.000 1.039 324 T CA -0.053 62.050 62.100 0.005 0.000 1.036 324 T CB 0.152 69.021 68.868 0.002 0.000 0.994 324 T HN 0.453 nan 8.240 nan 0.000 0.489 325 D N 0.040 120.482 120.400 0.069 0.000 2.596 325 D HA 0.560 5.197 4.640 -0.006 0.000 0.234 325 D C -1.875 174.566 176.300 0.234 0.000 1.181 325 D CA -0.577 53.496 54.000 0.122 0.000 0.856 325 D CB 2.857 43.728 40.800 0.118 0.000 1.498 325 D HN 0.259 nan 8.370 nan 0.000 0.446 326 F N 1.889 121.898 119.950 0.099 0.000 2.622 326 F HA 0.545 5.069 4.527 -0.005 0.000 0.318 326 F C -2.149 173.772 175.800 0.201 0.000 1.135 326 F CA -0.785 57.247 58.000 0.052 0.000 1.015 326 F CB 1.262 40.291 39.000 0.050 0.000 1.275 326 F HN 0.356 nan 8.300 nan 0.000 0.457 327 F N 2.436 122.007 119.950 -0.632 0.000 2.685 327 F HA 0.904 5.427 4.527 -0.006 0.000 0.315 327 F C -1.382 174.107 175.800 -0.519 0.000 1.126 327 F CA -0.702 56.938 58.000 -0.601 0.000 0.950 327 F CB 1.764 40.689 39.000 -0.125 0.000 1.360 327 F HN 0.629 nan 8.300 nan 0.000 0.469 328 S N 0.889 116.658 115.700 0.116 0.000 2.537 328 S HA 0.838 5.305 4.470 -0.006 0.000 0.271 328 S C -1.511 173.422 174.600 0.555 0.000 1.148 328 S CA -0.794 57.520 58.200 0.189 0.000 0.868 328 S CB 1.683 64.916 63.200 0.056 0.000 1.115 328 S HN 1.375 nan 8.310 nan 0.000 0.461 329 F N -0.608 119.676 119.950 0.557 0.000 2.629 329 F HA 0.911 5.435 4.527 -0.006 0.000 0.316 329 F C -1.050 175.022 175.800 0.453 0.000 1.081 329 F CA -1.528 56.761 58.000 0.482 0.000 0.954 329 F CB 0.677 39.961 39.000 0.473 0.000 1.337 329 F HN 0.820 nan 8.300 nan 0.000 0.474 330 Y N -0.850 119.719 120.300 0.449 0.000 2.570 330 Y HA 0.773 5.320 4.550 -0.006 0.000 0.345 330 Y C -0.813 175.312 175.900 0.375 0.000 1.014 330 Y CA -1.612 56.633 58.100 0.243 0.000 1.063 330 Y CB 1.560 39.947 38.460 -0.123 0.000 1.272 330 Y HN 0.793 nan 8.280 nan 0.000 0.477 331 S N 3.268 119.222 115.700 0.424 0.000 2.429 331 S HA 0.543 5.010 4.470 -0.006 0.000 0.302 331 S C -1.199 173.544 174.600 0.238 0.000 1.115 331 S CA -0.733 57.629 58.200 0.270 0.000 1.095 331 S CB 0.101 63.472 63.200 0.285 0.000 0.987 331 S HN 0.771 nan 8.310 nan 0.000 0.474 332 L N 7.821 129.115 121.223 0.118 0.000 2.490 332 L HA 0.452 4.788 4.340 -0.006 0.000 0.256 332 L C -2.408 174.334 176.870 -0.213 0.000 1.089 332 L CA -1.962 52.820 54.840 -0.097 0.000 0.916 332 L CB 1.954 43.952 42.059 -0.102 0.000 1.188 332 L HN 0.526 nan 8.230 nan 0.000 0.476 333 P HA 0.108 nan 4.420 nan 0.000 0.270 333 P C -0.666 176.547 177.300 -0.145 0.000 1.223 333 P CA 0.210 63.169 63.100 -0.234 0.000 0.785 333 P CB 0.806 32.423 31.700 -0.139 0.000 0.923 334 F N -0.640 119.156 119.950 -0.257 0.000 2.457 334 F HA 0.329 4.852 4.527 -0.006 0.000 0.330 334 F C 1.118 176.831 175.800 -0.145 0.000 1.069 334 F CA -0.761 57.108 58.000 -0.218 0.000 1.009 334 F CB 1.773 40.625 39.000 -0.247 0.000 1.276 334 F HN 0.078 nan 8.300 nan 0.000 0.492 335 T N 2.227 116.854 114.554 0.123 0.000 2.824 335 T HA 0.493 4.840 4.350 -0.006 0.000 0.280 335 T C -0.676 174.048 174.700 0.041 0.000 0.995 335 T CA -0.386 61.741 62.100 0.045 0.000 1.009 335 T CB 1.462 70.348 68.868 0.031 0.000 0.955 335 T HN 0.150 nan 8.240 nan 0.000 0.452 336 I N 3.568 124.148 120.570 0.016 0.000 2.339 336 I HA 0.319 4.485 4.170 -0.006 0.000 0.290 336 I C 0.686 176.818 176.117 0.025 0.000 0.994 336 I CA -0.219 61.094 61.300 0.022 0.000 1.191 336 I CB 1.176 39.161 38.000 -0.024 0.000 1.343 336 I HN 0.588 nan 8.210 nan 0.000 0.458 337 L N 4.713 125.954 121.223 0.029 0.000 2.035 337 L HA 0.130 4.467 4.340 -0.006 0.000 0.207 337 L C 1.158 178.037 176.870 0.014 0.000 1.173 337 L CA 0.232 55.080 54.840 0.014 0.000 0.852 337 L CB -0.378 41.680 42.059 -0.001 0.000 0.946 337 L HN 0.530 nan 8.230 nan 0.000 0.483 338 N N 1.796 120.505 118.700 0.015 0.000 2.678 338 N HA -0.076 4.661 4.740 -0.006 0.000 0.223 338 N C -0.601 174.915 175.510 0.009 0.000 1.455 338 N CA 0.393 53.448 53.050 0.009 0.000 0.907 338 N CB -1.020 37.472 38.487 0.008 0.000 1.239 338 N HN 0.335 nan 8.380 nan 0.000 0.497 339 N N -0.774 117.934 118.700 0.012 0.000 2.399 339 N HA 0.073 4.809 4.740 -0.006 0.000 0.284 339 N C 0.960 176.466 175.510 -0.007 0.000 1.025 339 N CA -0.442 52.617 53.050 0.014 0.000 0.885 339 N CB 1.359 39.876 38.487 0.050 0.000 1.339 339 N HN -0.092 nan 8.380 nan 0.000 0.487 340 T N 1.568 116.102 114.554 -0.032 0.000 2.985 340 T HA 0.002 4.348 4.350 -0.006 0.000 0.266 340 T C 1.364 175.996 174.700 -0.114 0.000 1.076 340 T CA 1.270 63.335 62.100 -0.059 0.000 1.135 340 T CB -0.038 68.797 68.868 -0.054 0.000 0.890 340 T HN 0.475 nan 8.240 nan 0.000 0.480 341 K N -1.312 118.984 120.400 -0.174 0.000 2.211 341 K HA 0.164 4.480 4.320 -0.006 0.000 0.201 341 K C -0.480 175.757 176.600 -0.605 0.000 1.052 341 K CA 0.405 56.440 56.287 -0.421 0.000 0.973 341 K CB 0.302 32.469 32.500 -0.554 0.000 0.766 341 K HN 0.446 nan 8.250 nan 0.000 0.466 342 Y N -0.539 119.722 120.300 -0.065 0.000 2.605 342 Y HA 0.212 4.761 4.550 -0.002 0.000 0.343 342 Y C 0.433 176.291 175.900 -0.068 0.000 1.036 342 Y CA -0.935 57.119 58.100 -0.076 0.000 1.065 342 Y CB 1.843 40.239 38.460 -0.106 0.000 1.288 342 Y HN -0.171 nan 8.280 nan 0.000 0.481 343 K N -1.787 118.678 120.400 0.107 0.000 2.601 343 K HA 0.305 4.622 4.320 -0.006 0.000 0.214 343 K C -1.001 175.606 176.600 0.013 0.000 1.628 343 K CA -0.143 56.166 56.287 0.037 0.000 1.036 343 K CB 0.936 33.446 32.500 0.017 0.000 1.352 343 K HN 0.367 nan 8.250 nan 0.000 0.607 344 D N 0.958 121.359 120.400 0.003 0.000 2.450 344 D HA 0.463 5.099 4.640 -0.006 0.000 0.238 344 D C -1.245 174.980 176.300 -0.124 0.000 1.020 344 D CA -0.651 53.322 54.000 -0.045 0.000 1.010 344 D CB 2.558 43.334 40.800 -0.039 0.000 1.342 344 D HN -0.037 nan 8.370 nan 0.000 0.530 345 L N 0.473 121.593 121.223 -0.172 0.000 2.661 345 L HA 0.385 4.722 4.340 -0.006 0.000 0.263 345 L C -0.474 176.214 176.870 -0.303 0.000 0.956 345 L CA -0.217 54.443 54.840 -0.300 0.000 0.918 345 L CB 1.601 43.400 42.059 -0.433 0.000 1.280 345 L HN 0.458 nan 8.230 nan 0.000 0.416 346 G N 5.582 114.214 108.800 -0.281 0.000 2.354 346 G HA2 0.501 4.458 3.960 -0.006 0.000 0.266 346 G HA3 0.501 4.458 3.960 -0.006 0.000 0.266 346 G C -0.511 174.179 174.900 -0.351 0.000 1.242 346 G CA -0.059 44.883 45.100 -0.263 0.000 0.923 346 G HN 0.565 nan 8.290 nan 0.000 0.476 347 I N 2.266 122.614 120.570 -0.371 0.000 2.468 347 I HA 0.412 4.578 4.170 -0.006 0.000 0.285 347 I C 0.580 176.440 176.117 -0.429 0.000 1.039 347 I CA -0.664 60.335 61.300 -0.502 0.000 1.074 347 I CB 2.302 39.876 38.000 -0.710 0.000 1.228 347 I HN 0.534 nan 8.210 nan 0.000 0.436 348 G N 5.050 113.588 108.800 -0.438 0.000 2.379 348 G HA2 0.628 4.585 3.960 -0.006 0.000 0.327 348 G HA3 0.628 4.585 3.960 -0.006 0.000 0.327 348 G C -1.539 172.980 174.900 -0.635 0.000 1.145 348 G CA -0.298 44.624 45.100 -0.297 0.000 0.905 348 G HN 0.386 nan 8.290 nan 0.000 0.466 349 Y N 1.575 121.582 120.300 -0.488 0.000 2.328 349 Y HA 0.317 4.863 4.550 -0.006 0.000 0.333 349 Y C 0.307 176.019 175.900 -0.314 0.000 0.958 349 Y CA -1.038 56.722 58.100 -0.568 0.000 1.167 349 Y CB 1.893 39.864 38.460 -0.815 0.000 1.151 349 Y HN 0.494 nan 8.280 nan 0.000 0.470 350 L N 4.258 125.299 121.223 -0.303 0.000 2.578 350 L HA -0.068 4.269 4.340 -0.006 0.000 0.279 350 L C -0.618 176.518 176.870 0.443 0.000 1.227 350 L CA 0.635 55.554 54.840 0.131 0.000 0.900 350 L CB -0.154 41.910 42.059 0.007 0.000 1.144 350 L HN 0.687 nan 8.230 nan 0.000 0.496 351 Y N 4.492 125.039 120.300 0.412 0.000 3.262 351 Y HA 0.400 4.947 4.550 -0.005 0.000 0.339 351 Y C -0.483 175.568 175.900 0.251 0.000 1.322 351 Y CA -0.828 57.502 58.100 0.383 0.000 0.880 351 Y CB -0.137 38.682 38.460 0.597 0.000 1.117 351 Y HN 0.478 nan 8.280 nan 0.000 0.850 352 Y N 1.184 121.617 120.300 0.221 0.000 2.301 352 Y HA 0.400 4.946 4.550 -0.005 0.000 0.325 352 Y C -0.834 175.117 175.900 0.085 0.000 1.203 352 Y CA -0.199 57.965 58.100 0.106 0.000 1.255 352 Y CB 0.482 38.922 38.460 -0.033 0.000 1.232 352 Y HN 0.256 nan 8.280 nan 0.000 0.501 353 Y N -0.744 119.796 120.300 0.400 0.000 2.581 353 Y HA 0.904 5.451 4.550 -0.006 0.000 0.337 353 Y C -1.513 174.653 175.900 0.443 0.000 1.108 353 Y CA -1.948 56.258 58.100 0.178 0.000 1.033 353 Y CB 0.940 39.478 38.460 0.131 0.000 1.318 353 Y HN 0.687 nan 8.280 nan 0.000 0.459 354 A N 1.436 124.572 122.820 0.527 0.000 2.498 354 A HA 0.880 5.196 4.320 -0.006 0.000 0.298 354 A C -0.952 176.638 177.584 0.010 0.000 1.075 354 A CA -0.355 51.800 52.037 0.196 0.000 0.714 354 A CB 1.915 21.250 19.000 0.559 0.000 1.299 354 A HN 1.254 nan 8.150 nan 0.000 0.407 355 T N -0.304 114.052 114.554 -0.330 0.000 2.885 355 T HA 0.494 4.841 4.350 -0.006 0.000 0.322 355 T C -1.744 172.640 174.700 -0.526 0.000 1.387 355 T CA 0.059 62.005 62.100 -0.256 0.000 1.041 355 T CB 1.518 70.302 68.868 -0.140 0.000 1.287 355 T HN 0.836 nan 8.240 nan 0.000 0.491 356 D N 2.027 122.074 120.400 -0.589 0.000 2.755 356 D HA 0.416 5.053 4.640 -0.006 0.000 0.257 356 D C 1.337 177.453 176.300 -0.306 0.000 1.291 356 D CA -0.001 53.337 54.000 -1.104 0.000 0.836 356 D CB 0.164 40.396 40.800 -0.947 0.000 1.059 356 D HN 0.520 nan 8.370 nan 0.000 0.486 357 A N 1.670 124.439 122.820 -0.085 0.000 1.832 357 A HA -0.161 4.156 4.320 -0.006 0.000 0.214 357 A C 1.659 179.405 177.584 0.270 0.000 1.200 357 A CA 1.610 53.704 52.037 0.095 0.000 0.610 357 A CB -0.515 18.532 19.000 0.079 0.000 0.842 357 A HN 0.349 nan 8.150 nan 0.000 0.444 358 D N -1.151 119.433 120.400 0.307 0.000 2.324 358 D HA 0.014 4.651 4.640 -0.006 0.000 0.235 358 D C 1.231 177.881 176.300 0.583 0.000 1.095 358 D CA -0.121 54.117 54.000 0.395 0.000 0.871 358 D CB -0.846 40.029 40.800 0.125 0.000 0.906 358 D HN 0.557 nan 8.370 nan 0.000 0.522 359 F N 0.268 120.371 119.950 0.254 0.000 2.171 359 F HA -0.202 4.322 4.527 -0.005 0.000 0.300 359 F C 2.554 178.451 175.800 0.161 0.000 1.090 359 F CA 0.649 58.760 58.000 0.185 0.000 1.293 359 F CB 0.110 39.197 39.000 0.146 0.000 1.013 359 F HN 0.041 nan 8.300 nan 0.000 0.486 360 Q N 0.058 120.068 119.800 0.349 0.000 2.119 360 Q HA -0.094 4.243 4.340 -0.006 0.000 0.201 360 Q C 0.280 176.307 176.000 0.046 0.000 0.972 360 Q CA 0.905 56.780 55.803 0.120 0.000 0.847 360 Q CB -0.237 28.493 28.738 -0.013 0.000 0.903 360 Q HN 0.174 nan 8.270 nan 0.000 0.433 361 F N 0.119 120.128 119.950 0.099 0.000 2.539 361 F HA 0.021 4.544 4.527 -0.005 0.000 0.340 361 F C 1.369 177.196 175.800 0.045 0.000 1.185 361 F CA 0.043 58.086 58.000 0.071 0.000 1.333 361 F CB 0.503 39.554 39.000 0.084 0.000 1.152 361 F HN -0.099 nan 8.300 nan 0.000 0.602 362 K N -0.252 120.283 120.400 0.225 0.000 2.054 362 K HA -0.006 4.311 4.320 -0.006 0.000 0.207 362 K C 0.184 176.846 176.600 0.104 0.000 1.031 362 K CA 0.744 57.099 56.287 0.114 0.000 0.952 362 K CB -0.163 32.380 32.500 0.072 0.000 0.775 362 K HN 0.444 nan 8.250 nan 0.000 0.447 363 D N 0.954 121.428 120.400 0.123 0.000 2.277 363 D HA 0.030 4.667 4.640 -0.006 0.000 0.249 363 D C 0.544 176.919 176.300 0.125 0.000 1.134 363 D CA -0.088 53.967 54.000 0.091 0.000 0.863 363 D CB 1.075 41.923 40.800 0.080 0.000 1.143 363 D HN 0.105 nan 8.370 nan 0.000 0.458 364 R N 3.284 123.863 120.500 0.131 0.000 2.115 364 R HA -0.120 4.216 4.340 -0.006 0.000 0.230 364 R C 0.849 177.316 176.300 0.278 0.000 1.111 364 R CA 1.128 57.343 56.100 0.191 0.000 0.976 364 R CB -0.014 30.410 30.300 0.206 0.000 0.870 364 R HN 0.377 nan 8.270 nan 0.000 0.445 365 F N 1.295 121.219 119.950 -0.043 0.000 2.765 365 F HA 0.172 4.695 4.527 -0.005 0.000 0.302 365 F C 0.460 176.237 175.800 -0.039 0.000 1.111 365 F CA -0.886 57.090 58.000 -0.040 0.000 1.359 365 F CB -0.295 38.687 39.000 -0.031 0.000 1.097 365 F HN -0.044 nan 8.300 nan 0.000 0.577 366 D N 1.917 122.387 120.400 0.118 0.000 2.487 366 D HA -0.042 4.595 4.640 -0.006 0.000 0.243 366 D C -1.692 174.593 176.300 -0.024 0.000 1.154 366 D CA -1.098 52.936 54.000 0.057 0.000 0.876 366 D CB 1.605 42.456 40.800 0.084 0.000 1.161 366 D HN 0.027 nan 8.370 nan 0.000 0.478 367 P HA -0.189 nan 4.420 nan 0.000 0.217 367 P C 0.980 178.241 177.300 -0.064 0.000 1.148 367 P CA 1.811 64.892 63.100 -0.031 0.000 0.834 367 P CB 0.073 31.774 31.700 0.001 0.000 0.783 368 K N -1.726 118.642 120.400 -0.054 0.000 2.367 368 K HA 0.332 4.649 4.320 -0.006 0.000 0.194 368 K C 1.741 178.082 176.600 -0.432 0.000 1.027 368 K CA 0.551 56.792 56.287 -0.076 0.000 1.075 368 K CB -0.195 32.366 32.500 0.101 0.000 0.845 368 K HN -0.079 nan 8.250 nan 0.000 0.529 369 A N 1.645 124.072 122.820 -0.656 0.000 1.930 369 A HA -0.017 4.299 4.320 -0.006 0.000 0.215 369 A C 2.067 179.337 177.584 -0.523 0.000 1.176 369 A CA 1.445 52.780 52.037 -1.169 0.000 0.632 369 A CB -0.802 17.784 19.000 -0.689 0.000 0.819 369 A HN 0.321 nan 8.150 nan 0.000 0.445 370 T N 0.283 114.664 114.554 -0.288 0.000 2.652 370 T HA -0.161 4.186 4.350 -0.006 0.000 0.267 370 T C 2.052 176.670 174.700 -0.138 0.000 1.039 370 T CA 1.896 63.889 62.100 -0.178 0.000 1.153 370 T CB -0.226 68.546 68.868 -0.161 0.000 0.863 370 T HN 0.337 nan 8.240 nan 0.000 0.428 371 K N 1.475 121.796 120.400 -0.131 0.000 2.044 371 K HA 0.009 4.326 4.320 -0.006 0.000 0.210 371 K C 2.366 178.934 176.600 -0.052 0.000 1.049 371 K CA 1.556 57.799 56.287 -0.073 0.000 0.927 371 K CB -0.957 31.516 32.500 -0.045 0.000 0.713 371 K HN 0.345 nan 8.250 nan 0.000 0.443 372 A N 0.405 123.176 122.820 -0.082 0.000 1.972 372 A HA -0.130 4.186 4.320 -0.006 0.000 0.219 372 A C 2.211 179.801 177.584 0.010 0.000 1.169 372 A CA 1.313 53.349 52.037 -0.001 0.000 0.635 372 A CB -0.540 18.504 19.000 0.074 0.000 0.810 372 A HN 0.301 nan 8.150 nan 0.000 0.446 373 L N -0.787 120.425 121.223 -0.019 0.000 2.044 373 L HA -0.158 4.179 4.340 -0.006 0.000 0.205 373 L C 2.604 179.502 176.870 0.048 0.000 1.075 373 L CA 2.115 56.979 54.840 0.040 0.000 0.747 373 L CB -0.374 41.724 42.059 0.064 0.000 0.903 373 L HN 0.539 nan 8.230 nan 0.000 0.435 374 K N -0.362 120.052 120.400 0.023 0.000 2.009 374 K HA -0.239 4.077 4.320 -0.006 0.000 0.210 374 K C 1.967 178.584 176.600 0.029 0.000 1.049 374 K CA 2.330 58.639 56.287 0.036 0.000 0.929 374 K CB -0.227 32.276 32.500 0.005 0.000 0.714 374 K HN 0.473 nan 8.250 nan 0.000 0.440 375 T N -1.344 113.215 114.554 0.009 0.000 2.833 375 T HA -0.137 4.210 4.350 -0.006 0.000 0.269 375 T C 1.991 176.685 174.700 -0.010 0.000 1.054 375 T CA 1.177 63.274 62.100 -0.004 0.000 1.135 375 T CB -0.169 68.698 68.868 -0.003 0.000 0.869 375 T HN 0.162 nan 8.240 nan 0.000 0.466 376 R N 0.755 121.257 120.500 0.003 0.000 2.080 376 R HA 0.366 4.703 4.340 -0.006 0.000 0.222 376 R C 2.447 178.722 176.300 -0.041 0.000 1.107 376 R CA 0.853 56.949 56.100 -0.007 0.000 0.980 376 R CB -1.010 29.297 30.300 0.013 0.000 0.879 376 R HN 0.466 nan 8.270 nan 0.000 0.439 377 L N -0.543 120.666 121.223 -0.022 0.000 2.083 377 L HA -0.237 4.100 4.340 -0.006 0.000 0.209 377 L C 2.296 179.049 176.870 -0.196 0.000 1.083 377 L CA 1.195 55.979 54.840 -0.092 0.000 0.752 377 L CB -0.399 41.728 42.059 0.113 0.000 0.899 377 L HN 0.317 nan 8.230 nan 0.000 0.433 378 C N 0.084 119.346 119.300 -0.063 0.000 2.436 378 C HA -0.160 4.296 4.460 -0.006 0.000 0.277 378 C C 2.633 177.553 174.990 -0.116 0.000 1.241 378 C CA 0.768 59.745 59.018 -0.068 0.000 1.721 378 C CB -0.657 27.065 27.740 -0.028 0.000 2.043 378 C HN 0.516 nan 8.230 nan 0.000 0.472 379 E N 0.348 120.489 120.200 -0.098 0.000 2.058 379 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 379 E C 2.051 178.596 176.600 -0.091 0.000 0.997 379 E CA 1.236 57.593 56.400 -0.072 0.000 0.801 379 E CB -0.223 29.451 29.700 -0.044 0.000 0.746 379 E HN 0.617 nan 8.360 nan 0.000 0.450 380 L N 0.458 121.577 121.223 -0.175 0.000 2.023 380 L HA -0.163 4.174 4.340 -0.006 0.000 0.205 380 L C 2.320 178.791 176.870 -0.666 0.000 1.073 380 L CA 0.542 55.207 54.840 -0.292 0.000 0.745 380 L CB -0.216 41.714 42.059 -0.215 0.000 0.900 380 L HN 0.189 nan 8.230 nan 0.000 0.435 381 I N -1.276 118.885 120.570 -0.683 0.000 2.439 381 I HA -0.267 3.900 4.170 -0.006 0.000 0.251 381 I C 2.393 178.218 176.117 -0.487 0.000 1.139 381 I CA 1.257 62.095 61.300 -0.770 0.000 1.438 381 I CB -1.229 36.081 38.000 -1.151 0.000 1.085 381 I HN 0.232 nan 8.210 nan 0.000 0.427 382 Y N 2.646 122.691 120.300 -0.426 0.000 2.053 382 Y HA -0.311 4.236 4.550 -0.005 0.000 0.277 382 Y C 2.246 177.917 175.900 -0.382 0.000 1.159 382 Y CA 2.046 59.952 58.100 -0.323 0.000 1.125 382 Y CB -0.384 37.946 38.460 -0.218 0.000 0.969 382 Y HN 0.194 nan 8.280 nan 0.000 0.492 383 D N -0.180 120.048 120.400 -0.287 0.000 2.182 383 D HA -0.187 4.450 4.640 -0.006 0.000 0.201 383 D C 2.201 178.226 176.300 -0.457 0.000 0.986 383 D CA 1.335 55.146 54.000 -0.315 0.000 0.847 383 D CB -0.563 40.170 40.800 -0.112 0.000 0.942 383 D HN 0.491 nan 8.370 nan 0.000 0.467 384 A N 0.020 122.418 122.820 -0.702 0.000 1.898 384 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 384 A C 2.454 179.415 177.584 -1.038 0.000 1.181 384 A CA 1.177 52.769 52.037 -0.741 0.000 0.620 384 A CB -0.875 17.616 19.000 -0.849 0.000 0.819 384 A HN 0.365 nan 8.150 nan 0.000 0.442 385 C N -0.583 118.057 119.300 -1.100 0.000 2.429 385 C HA -0.089 4.368 4.460 -0.006 0.000 0.277 385 C C 2.542 177.047 174.990 -0.809 0.000 1.262 385 C CA 0.906 59.252 59.018 -1.120 0.000 1.733 385 C CB -1.392 25.835 27.740 -0.855 0.000 2.010 385 C HN 0.629 nan 8.230 nan 0.000 0.483 386 I N 0.644 120.803 120.570 -0.686 0.000 2.163 386 I HA -0.248 3.919 4.170 -0.006 0.000 0.243 386 I C 2.409 178.282 176.117 -0.406 0.000 1.085 386 I CA 1.683 62.683 61.300 -0.500 0.000 1.347 386 I CB -0.443 37.301 38.000 -0.426 0.000 1.044 386 I HN 0.319 nan 8.210 nan 0.000 0.408 387 L N 0.393 121.372 121.223 -0.406 0.000 2.046 387 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 387 L C 2.813 179.494 176.870 -0.315 0.000 1.077 387 L CA 1.435 56.116 54.840 -0.264 0.000 0.747 387 L CB -0.720 41.215 42.059 -0.207 0.000 0.896 387 L HN 0.232 nan 8.230 nan 0.000 0.432 388 A N -0.243 122.154 122.820 -0.705 0.000 1.933 388 A HA -0.252 4.065 4.320 -0.006 0.000 0.218 388 A C 2.395 179.687 177.584 -0.488 0.000 1.175 388 A CA 1.907 53.462 52.037 -0.803 0.000 0.628 388 A CB -0.442 17.853 19.000 -1.174 0.000 0.814 388 A HN 0.332 nan 8.150 nan 0.000 0.444 389 K N -0.244 119.885 120.400 -0.452 0.000 2.026 389 K HA -0.171 4.145 4.320 -0.006 0.000 0.208 389 K C 1.342 177.809 176.600 -0.223 0.000 1.048 389 K CA 1.599 57.695 56.287 -0.318 0.000 0.929 389 K CB -0.195 32.119 32.500 -0.310 0.000 0.713 389 K HN 0.435 nan 8.250 nan 0.000 0.439 390 N N 0.434 119.016 118.700 -0.197 0.000 2.520 390 N HA -0.095 4.642 4.740 -0.006 0.000 0.185 390 N C 0.969 176.441 175.510 -0.062 0.000 1.068 390 N CA 0.943 53.927 53.050 -0.109 0.000 0.911 390 N CB 0.019 38.459 38.487 -0.080 0.000 0.961 390 N HN 0.230 nan 8.380 nan 0.000 0.446 391 A N 0.530 123.288 122.820 -0.103 0.000 2.307 391 A HA 0.101 4.418 4.320 -0.006 0.000 0.218 391 A C 0.250 177.787 177.584 -0.079 0.000 1.228 391 A CA -0.265 51.736 52.037 -0.060 0.000 0.857 391 A CB -0.179 18.692 19.000 -0.215 0.000 0.897 391 A HN 0.211 nan 8.150 nan 0.000 0.495 392 N N -0.452 118.183 118.700 -0.109 0.000 2.780 392 N HA -0.130 4.606 4.740 -0.006 0.000 0.248 392 N C -0.360 175.058 175.510 -0.153 0.000 1.102 392 N CA 1.289 54.273 53.050 -0.111 0.000 0.697 392 N CB -1.568 36.881 38.487 -0.063 0.000 1.028 392 N HN 0.624 nan 8.380 nan 0.000 0.554 393 M N -0.238 119.236 119.600 -0.210 0.000 2.314 393 M HA 0.254 4.731 4.480 -0.006 0.000 0.342 393 M C 0.858 177.002 176.300 -0.260 0.000 1.171 393 M CA -0.325 54.827 55.300 -0.247 0.000 1.098 393 M CB 0.936 33.363 32.600 -0.288 0.000 1.559 393 M HN -0.147 nan 8.290 nan 0.000 0.459 394 D N 0.570 120.800 120.400 -0.283 0.000 2.380 394 D HA 0.175 4.812 4.640 -0.006 0.000 0.212 394 D C 0.100 176.232 176.300 -0.280 0.000 1.021 394 D CA 0.707 54.535 54.000 -0.287 0.000 0.884 394 D CB 1.108 41.704 40.800 -0.340 0.000 1.001 394 D HN 0.310 nan 8.370 nan 0.000 0.506 395 V N 0.098 119.832 119.914 -0.300 0.000 3.078 395 V HA 0.532 4.649 4.120 -0.006 0.000 0.311 395 V C -1.995 173.971 176.094 -0.213 0.000 1.138 395 V CA -0.909 61.236 62.300 -0.258 0.000 1.007 395 V CB 3.087 34.736 31.823 -0.290 0.000 1.045 395 V HN -0.086 nan 8.190 nan 0.000 0.432 396 F N 4.433 124.170 119.950 -0.354 0.000 2.577 396 F HA 0.561 5.085 4.527 -0.006 0.000 0.344 396 F C -0.065 175.672 175.800 -0.105 0.000 1.145 396 F CA -0.626 57.179 58.000 -0.325 0.000 0.996 396 F CB 1.214 39.992 39.000 -0.370 0.000 1.248 396 F HN 0.587 nan 8.300 nan 0.000 0.447 397 N N 3.728 122.140 118.700 -0.480 0.000 2.524 397 N HA 0.808 5.545 4.740 -0.006 0.000 0.283 397 N C -0.902 174.528 175.510 -0.132 0.000 1.142 397 N CA -0.512 52.435 53.050 -0.171 0.000 0.984 397 N CB 1.469 39.813 38.487 -0.238 0.000 1.155 397 N HN 0.628 nan 8.380 nan 0.000 0.467 398 A N 1.007 123.886 122.820 0.098 0.000 2.588 398 A HA 0.557 4.874 4.320 -0.006 0.000 0.290 398 A C -0.484 177.123 177.584 0.039 0.000 1.136 398 A CA -0.587 51.468 52.037 0.029 0.000 0.681 398 A CB 0.893 19.798 19.000 -0.157 0.000 1.282 398 A HN 0.636 nan 8.150 nan 0.000 0.421 399 L N 0.508 121.729 121.223 -0.003 0.000 2.966 399 L HA 0.178 4.515 4.340 -0.006 0.000 0.262 399 L C 1.517 178.340 176.870 -0.078 0.000 1.165 399 L CA 1.066 55.887 54.840 -0.031 0.000 0.978 399 L CB 0.737 42.819 42.059 0.038 0.000 1.337 399 L HN 1.445 nan 8.230 nan 0.000 0.563 400 T N -3.863 110.615 114.554 -0.126 0.000 7.578 400 T HA -0.251 4.095 4.350 -0.006 0.000 0.299 400 T C 0.519 175.167 174.700 -0.086 0.000 2.097 400 T CA 0.979 63.002 62.100 -0.129 0.000 3.248 400 T CB -2.541 66.274 68.868 -0.088 0.000 2.014 400 T HN 0.460 nan 8.240 nan 0.000 1.198 401 S N 0.686 116.349 115.700 -0.063 0.000 2.624 401 S HA 0.628 5.095 4.470 -0.006 0.000 0.263 401 S C 0.716 175.272 174.600 -0.074 0.000 1.287 401 S CA 0.361 58.500 58.200 -0.101 0.000 0.990 401 S CB 1.219 64.361 63.200 -0.098 0.000 0.950 401 S HN 1.089 nan 8.310 nan 0.000 0.561 402 Q N -0.292 119.390 119.800 -0.196 0.000 1.173 402 Q HA -0.197 4.140 4.340 -0.006 0.000 0.334 402 Q C -0.459 175.717 176.000 0.295 0.000 1.010 402 Q CA 1.398 57.123 55.803 -0.130 0.000 0.651 402 Q CB -1.262 27.442 28.738 -0.057 0.000 4.566 402 Q HN 0.866 nan 8.270 nan 0.000 0.499 403 D N 0.063 120.768 120.400 0.508 0.000 2.325 403 D HA 0.115 4.751 4.640 -0.006 0.000 0.225 403 D C 0.723 177.108 176.300 0.142 0.000 1.096 403 D CA 0.154 54.379 54.000 0.375 0.000 0.844 403 D CB -0.398 40.713 40.800 0.518 0.000 0.925 403 D HN 0.292 nan 8.370 nan 0.000 0.513 404 N N 0.284 119.004 118.700 0.033 0.000 2.132 404 N HA -0.171 4.566 4.740 -0.006 0.000 0.191 404 N C 1.594 176.544 175.510 -0.934 0.000 1.015 404 N CA 1.147 53.821 53.050 -0.627 0.000 0.864 404 N CB 0.057 38.342 38.487 -0.337 0.000 1.006 404 N HN 0.026 nan 8.380 nan 0.000 0.430 405 T N 1.410 115.708 114.554 -0.426 0.000 2.897 405 T HA -0.061 4.286 4.350 -0.006 0.000 0.271 405 T C 1.882 176.398 174.700 -0.307 0.000 1.084 405 T CA 0.560 62.463 62.100 -0.328 0.000 1.123 405 T CB -0.050 68.714 68.868 -0.173 0.000 0.865 405 T HN 0.172 nan 8.240 nan 0.000 0.496 406 L N 0.313 121.367 121.223 -0.281 0.000 1.994 406 L HA -0.051 4.286 4.340 -0.006 0.000 0.208 406 L C 2.173 178.980 176.870 -0.104 0.000 1.071 406 L CA 1.673 56.430 54.840 -0.139 0.000 0.745 406 L CB -0.528 41.523 42.059 -0.014 0.000 0.892 406 L HN 0.447 nan 8.230 nan 0.000 0.431 407 F N -2.520 117.391 119.950 -0.065 0.000 2.746 407 F HA 0.193 4.717 4.527 -0.006 0.000 0.297 407 F C 1.899 177.674 175.800 -0.042 0.000 1.113 407 F CA -0.037 57.928 58.000 -0.058 0.000 1.367 407 F CB -0.949 38.005 39.000 -0.078 0.000 1.111 407 F HN -0.170 nan 8.300 nan 0.000 0.590 408 L N 0.697 121.713 121.223 -0.344 0.000 2.042 408 L HA -0.187 4.150 4.340 -0.006 0.000 0.210 408 L C 2.072 179.026 176.870 0.140 0.000 1.076 408 L CA 1.627 56.350 54.840 -0.195 0.000 0.749 408 L CB -0.617 41.203 42.059 -0.399 0.000 0.893 408 L HN 0.173 nan 8.230 nan 0.000 0.432 409 D N -0.245 120.188 120.400 0.055 0.000 2.120 409 D HA -0.148 4.489 4.640 -0.006 0.000 0.202 409 D C 1.673 178.037 176.300 0.106 0.000 0.972 409 D CA 1.173 55.221 54.000 0.079 0.000 0.837 409 D CB -0.106 40.708 40.800 0.023 0.000 0.989 409 D HN 0.267 nan 8.370 nan 0.000 0.469 410 D N 0.044 120.502 120.400 0.098 0.000 2.265 410 D HA -0.071 4.565 4.640 -0.006 0.000 0.208 410 D C 1.350 177.716 176.300 0.110 0.000 0.977 410 D CA 0.595 54.642 54.000 0.080 0.000 0.871 410 D CB 0.102 40.937 40.800 0.059 0.000 0.925 410 D HN 0.181 nan 8.370 nan 0.000 0.485 411 L N -0.503 120.858 121.223 0.230 0.000 2.769 411 L HA 0.276 4.612 4.340 -0.006 0.000 0.240 411 L C 0.025 177.005 176.870 0.183 0.000 1.163 411 L CA -0.124 54.870 54.840 0.256 0.000 0.962 411 L CB 0.033 42.342 42.059 0.416 0.000 1.258 411 L HN -0.110 nan 8.230 nan 0.000 0.513 412 K N -0.449 120.048 120.400 0.162 0.000 3.218 412 K HA -0.189 4.128 4.320 -0.006 0.000 0.276 412 K C -0.545 176.074 176.600 0.031 0.000 1.173 412 K CA 0.296 56.621 56.287 0.062 0.000 0.812 412 K CB -2.041 30.446 32.500 -0.021 0.000 1.275 412 K HN 0.048 nan 8.250 nan 0.000 0.504 413 F N 1.729 121.717 119.950 0.062 0.000 2.462 413 F HA 0.205 4.729 4.527 -0.005 0.000 0.360 413 F C 1.684 177.496 175.800 0.020 0.000 1.134 413 F CA 0.289 58.322 58.000 0.055 0.000 1.148 413 F CB 0.736 39.773 39.000 0.063 0.000 1.147 413 F HN 0.143 nan 8.300 nan 0.000 0.550 414 G N 4.588 113.469 108.800 0.136 0.000 2.442 414 G HA2 0.359 4.315 3.960 -0.006 0.000 0.249 414 G HA3 0.359 4.315 3.960 -0.006 0.000 0.249 414 G C -2.768 172.170 174.900 0.064 0.000 1.263 414 G CA -1.390 43.766 45.100 0.093 0.000 0.846 414 G HN 0.293 nan 8.290 nan 0.000 0.555 415 P HA 0.180 nan 4.420 nan 0.000 0.269 415 P C 0.771 178.040 177.300 -0.051 0.000 1.263 415 P CA -0.019 63.067 63.100 -0.024 0.000 0.813 415 P CB 0.830 32.525 31.700 -0.007 0.000 0.868 416 G N 3.084 111.784 108.800 -0.168 0.000 2.667 416 G HA2 0.100 4.056 3.960 -0.006 0.000 0.250 416 G HA3 0.100 4.056 3.960 -0.006 0.000 0.250 416 G C 0.595 175.422 174.900 -0.123 0.000 1.212 416 G CA -0.429 44.592 45.100 -0.132 0.000 0.874 416 G HN 0.465 nan 8.290 nan 0.000 0.561 417 D N -0.862 119.512 120.400 -0.044 0.000 2.350 417 D HA 0.081 4.717 4.640 -0.006 0.000 0.213 417 D C 1.308 177.477 176.300 -0.219 0.000 1.031 417 D CA 0.138 54.064 54.000 -0.124 0.000 0.861 417 D CB -0.273 40.517 40.800 -0.016 0.000 0.926 417 D HN 0.476 nan 8.370 nan 0.000 0.520 418 G N 0.068 108.836 108.800 -0.054 0.000 2.364 418 G HA2 0.391 4.348 3.960 -0.006 0.000 0.267 418 G HA3 0.391 4.348 3.960 -0.006 0.000 0.267 418 G C -0.863 174.023 174.900 -0.024 0.000 1.233 418 G CA -0.544 44.641 45.100 0.140 0.000 0.885 418 G HN 0.071 nan 8.290 nan 0.000 0.490 419 F N 1.409 121.494 119.950 0.224 0.000 2.421 419 F HA 0.427 4.951 4.527 -0.005 0.000 0.337 419 F C 0.445 176.287 175.800 0.071 0.000 1.105 419 F CA -0.794 57.264 58.000 0.097 0.000 1.049 419 F CB 1.984 41.031 39.000 0.078 0.000 1.139 419 F HN 0.076 nan 8.300 nan 0.000 0.479 420 L N 3.847 125.133 121.223 0.106 0.000 2.313 420 L HA 0.465 4.802 4.340 -0.006 0.000 0.283 420 L C -1.177 175.676 176.870 -0.029 0.000 1.013 420 L CA -0.580 54.239 54.840 -0.035 0.000 0.816 420 L CB 1.413 43.292 42.059 -0.300 0.000 1.236 420 L HN 0.712 nan 8.230 nan 0.000 0.419 421 N N 3.693 122.322 118.700 -0.118 0.000 2.405 421 N HA 0.525 5.262 4.740 -0.006 0.000 0.299 421 N C -1.444 173.736 175.510 -0.550 0.000 1.075 421 N CA -0.382 52.517 53.050 -0.251 0.000 0.884 421 N CB 1.512 39.801 38.487 -0.330 0.000 1.194 421 N HN 0.241 nan 8.380 nan 0.000 0.491 422 F N 1.759 121.382 119.950 -0.545 0.000 2.436 422 F HA 0.453 4.977 4.527 -0.005 0.000 0.340 422 F C -0.519 174.856 175.800 -0.707 0.000 1.113 422 F CA -0.564 57.161 58.000 -0.459 0.000 1.022 422 F CB 0.710 39.566 39.000 -0.239 0.000 1.128 422 F HN 0.357 nan 8.300 nan 0.000 0.466 423 Y N 2.602 122.723 120.300 -0.300 0.000 2.499 423 Y HA 0.686 5.232 4.550 -0.006 0.000 0.347 423 Y C -0.686 174.977 175.900 -0.395 0.000 0.987 423 Y CA -1.153 56.623 58.100 -0.539 0.000 1.044 423 Y CB 1.913 39.623 38.460 -1.250 0.000 1.245 423 Y HN 0.290 nan 8.280 nan 0.000 0.461 424 L N 3.677 124.920 121.223 0.034 0.000 2.388 424 L HA 0.323 4.660 4.340 -0.006 0.000 0.267 424 L C -0.933 176.163 176.870 0.376 0.000 0.995 424 L CA -0.538 54.417 54.840 0.191 0.000 0.864 424 L CB 0.887 43.018 42.059 0.120 0.000 1.216 424 L HN 0.535 nan 8.230 nan 0.000 0.430 425 F N 4.893 125.112 119.950 0.449 0.000 2.543 425 F HA 0.043 4.567 4.527 -0.005 0.000 0.375 425 F C 1.488 177.516 175.800 0.381 0.000 1.075 425 F CA 0.602 58.870 58.000 0.447 0.000 1.225 425 F CB 0.118 39.364 39.000 0.410 0.000 1.099 425 F HN 0.735 nan 8.300 nan 0.000 0.561 426 N N 4.878 123.395 118.700 -0.306 0.000 2.758 426 N HA -0.308 4.429 4.740 -0.006 0.000 0.248 426 N C -1.694 173.991 175.510 0.291 0.000 1.076 426 N CA 0.510 53.490 53.050 -0.115 0.000 0.696 426 N CB -1.093 37.319 38.487 -0.125 0.000 0.979 426 N HN 0.749 nan 8.380 nan 0.000 0.550 427 Y N 0.138 120.474 120.300 0.060 0.000 2.436 427 Y HA 0.306 4.853 4.550 -0.005 0.000 0.327 427 Y C -0.704 175.187 175.900 -0.014 0.000 1.138 427 Y CA -0.988 57.121 58.100 0.016 0.000 1.042 427 Y CB 0.949 39.400 38.460 -0.015 0.000 1.302 427 Y HN 0.159 nan 8.280 nan 0.000 0.439 428 R N 3.785 124.258 120.500 -0.045 0.000 2.294 428 R HA 0.958 5.295 4.340 -0.006 0.000 0.319 428 R C -1.454 174.936 176.300 0.151 0.000 0.984 428 R CA -0.790 55.330 56.100 0.034 0.000 0.861 428 R CB 1.742 32.007 30.300 -0.059 0.000 1.104 428 R HN 0.561 nan 8.270 nan 0.000 0.451 429 A N 3.139 126.051 122.820 0.154 0.000 2.475 429 A HA 0.448 4.765 4.320 -0.006 0.000 0.301 429 A C -1.012 176.601 177.584 0.048 0.000 1.059 429 A CA -1.158 50.959 52.037 0.133 0.000 0.710 429 A CB 1.372 20.448 19.000 0.127 0.000 1.288 429 A HN 0.741 nan 8.150 nan 0.000 0.408 430 K N 1.738 122.155 120.400 0.029 0.000 2.436 430 K HA 0.326 4.643 4.320 -0.006 0.000 0.275 430 K C -2.487 174.110 176.600 -0.005 0.000 0.999 430 K CA -0.944 55.347 56.287 0.007 0.000 0.980 430 K CB -0.006 32.494 32.500 -0.000 0.000 0.919 430 K HN 0.378 nan 8.250 nan 0.000 0.484 431 P HA -0.102 nan 4.420 nan 0.000 0.263 431 P C -0.700 176.582 177.300 -0.029 0.000 1.168 431 P CA 0.722 63.810 63.100 -0.020 0.000 0.759 431 P CB 0.326 32.019 31.700 -0.012 0.000 0.782 432 I N 2.265 122.805 120.570 -0.049 0.000 2.378 432 I HA 0.164 4.330 4.170 -0.006 0.000 0.291 432 I C 0.652 176.733 176.117 -0.061 0.000 0.992 432 I CA -0.749 60.517 61.300 -0.058 0.000 1.154 432 I CB 1.571 39.517 38.000 -0.091 0.000 1.315 432 I HN 0.288 nan 8.210 nan 0.000 0.448 433 T N 1.937 116.476 114.554 -0.026 0.000 2.866 433 T HA 0.054 4.400 4.350 -0.006 0.000 0.293 433 T C 1.070 175.745 174.700 -0.042 0.000 1.005 433 T CA -0.313 61.781 62.100 -0.011 0.000 1.162 433 T CB 0.842 69.733 68.868 0.038 0.000 0.968 433 T HN 0.878 nan 8.240 nan 0.000 0.530 434 G N 0.835 109.608 108.800 -0.045 0.000 3.233 434 G HA2 0.470 4.427 3.960 -0.006 0.000 0.234 434 G HA3 0.470 4.427 3.960 -0.006 0.000 0.234 434 G C 1.159 176.038 174.900 -0.036 0.000 1.137 434 G CA -0.150 44.910 45.100 -0.066 0.000 0.763 434 G HN 1.756 nan 8.290 nan 0.000 0.549 435 G N -0.368 108.421 108.800 -0.019 0.000 2.159 435 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.256 435 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.256 435 G C 0.212 175.106 174.900 -0.010 0.000 0.977 435 G CA 0.277 45.365 45.100 -0.021 0.000 0.652 435 G HN 0.473 nan 8.290 nan 0.000 0.531 436 L N 0.374 121.602 121.223 0.009 0.000 2.317 436 L HA 0.441 4.777 4.340 -0.006 0.000 0.281 436 L C 0.492 177.370 176.870 0.014 0.000 1.024 436 L CA -1.005 53.850 54.840 0.026 0.000 0.810 436 L CB 1.419 43.512 42.059 0.056 0.000 1.240 436 L HN 0.144 nan 8.230 nan 0.000 0.427 437 N N 2.974 121.683 118.700 0.016 0.000 2.467 437 N HA 0.144 4.881 4.740 -0.006 0.000 0.262 437 N C -1.717 173.797 175.510 0.007 0.000 1.234 437 N CA -1.037 52.020 53.050 0.010 0.000 0.952 437 N CB 0.537 39.031 38.487 0.011 0.000 1.158 437 N HN 0.370 nan 8.380 nan 0.000 0.463 438 P HA -0.284 nan 4.420 nan 0.000 0.222 438 P C 0.412 177.708 177.300 -0.006 0.000 1.157 438 P CA 1.508 64.604 63.100 -0.007 0.000 0.905 438 P CB -0.016 31.683 31.700 -0.003 0.000 0.792 439 D N -3.177 117.228 120.400 0.008 0.000 2.319 439 D HA -0.040 4.597 4.640 -0.006 0.000 0.230 439 D C 0.274 176.599 176.300 0.042 0.000 1.094 439 D CA 0.002 54.013 54.000 0.018 0.000 0.856 439 D CB -0.541 40.271 40.800 0.020 0.000 0.915 439 D HN 0.024 nan 8.370 nan 0.000 0.517 440 N N -0.220 118.508 118.700 0.047 0.000 2.980 440 N HA -0.170 4.567 4.740 -0.006 0.000 0.219 440 N C -0.123 175.459 175.510 0.119 0.000 0.883 440 N CA 1.138 54.255 53.050 0.112 0.000 1.018 440 N CB -1.601 37.003 38.487 0.194 0.000 1.041 440 N HN 0.535 nan 8.380 nan 0.000 0.592 441 S N 0.443 116.183 115.700 0.067 0.000 2.600 441 S HA 0.359 4.825 4.470 -0.006 0.000 0.265 441 S C 0.385 175.000 174.600 0.024 0.000 1.325 441 S CA -0.644 57.583 58.200 0.044 0.000 1.002 441 S CB 0.918 64.134 63.200 0.027 0.000 0.921 441 S HN 0.175 nan 8.310 nan 0.000 0.554 442 N N 2.380 121.080 118.700 0.001 0.000 2.365 442 N HA 0.021 4.758 4.740 -0.006 0.000 0.265 442 N C -0.672 174.819 175.510 -0.031 0.000 1.288 442 N CA 0.400 53.432 53.050 -0.030 0.000 0.869 442 N CB -0.069 38.383 38.487 -0.058 0.000 1.071 442 N HN 0.650 nan 8.380 nan 0.000 0.480 443 D N 3.017 123.397 120.400 -0.033 0.000 2.468 443 D HA 0.068 4.705 4.640 -0.006 0.000 0.218 443 D C 1.331 177.594 176.300 -0.061 0.000 1.155 443 D CA -0.382 53.598 54.000 -0.032 0.000 0.924 443 D CB 0.264 41.055 40.800 -0.015 0.000 1.029 443 D HN 0.568 nan 8.370 nan 0.000 0.515 444 I N 0.336 120.865 120.570 -0.068 0.000 3.111 444 I HA -0.067 4.100 4.170 -0.006 0.000 0.272 444 I C 1.146 177.187 176.117 -0.126 0.000 1.268 444 I CA 0.130 61.373 61.300 -0.095 0.000 1.467 444 I CB 0.122 38.075 38.000 -0.078 0.000 1.087 444 I HN -0.038 nan 8.210 nan 0.000 0.467 445 K N 1.702 122.038 120.400 -0.107 0.000 2.020 445 K HA 0.137 4.453 4.320 -0.006 0.000 0.206 445 K C 2.136 178.596 176.600 -0.234 0.000 1.038 445 K CA 0.820 57.027 56.287 -0.133 0.000 0.947 445 K CB -0.357 32.117 32.500 -0.044 0.000 0.744 445 K HN 0.112 nan 8.250 nan 0.000 0.442 446 R N 0.789 121.239 120.500 -0.082 0.000 2.161 446 R HA 0.162 4.499 4.340 -0.006 0.000 0.213 446 R C 0.264 176.540 176.300 -0.039 0.000 1.055 446 R CA 0.286 56.412 56.100 0.044 0.000 0.996 446 R CB -0.126 30.269 30.300 0.159 0.000 0.901 446 R HN 0.181 nan 8.270 nan 0.000 0.456 447 R N -0.465 119.984 120.500 -0.085 0.000 3.878 447 R HA -0.226 4.110 4.340 -0.006 0.000 0.446 447 R C 0.069 176.391 176.300 0.037 0.000 0.241 447 R CA 1.295 57.369 56.100 -0.043 0.000 1.411 447 R CB -1.396 28.871 30.300 -0.055 0.000 1.019 447 R HN 0.234 nan 8.270 nan 0.000 0.555 448 S N -0.531 115.223 115.700 0.090 0.000 2.542 448 S HA 0.428 4.895 4.470 -0.006 0.000 0.293 448 S C -0.299 174.426 174.600 0.209 0.000 1.089 448 S CA -0.807 57.442 58.200 0.081 0.000 0.961 448 S CB 1.596 64.784 63.200 -0.020 0.000 1.062 448 S HN 0.466 nan 8.310 nan 0.000 0.483 449 N N 1.943 120.728 118.700 0.141 0.000 2.235 449 N HA 0.170 4.907 4.740 -0.006 0.000 0.209 449 N C -0.584 174.956 175.510 0.050 0.000 1.122 449 N CA 0.183 53.373 53.050 0.233 0.000 0.845 449 N CB 0.635 39.196 38.487 0.123 0.000 1.004 449 N HN 0.368 nan 8.380 nan 0.000 0.499 450 V N 0.480 120.287 119.914 -0.178 0.000 2.408 450 V HA 0.345 4.461 4.120 -0.006 0.000 0.267 450 V C 1.338 177.091 176.094 -0.568 0.000 1.047 450 V CA -0.134 61.932 62.300 -0.390 0.000 0.937 450 V CB 1.116 32.558 31.823 -0.635 0.000 0.999 450 V HN 0.203 nan 8.190 nan 0.000 0.472 451 G N 3.798 112.295 108.800 -0.506 0.000 3.377 451 G HA2 0.330 4.287 3.960 -0.006 0.000 0.257 451 G HA3 0.330 4.287 3.960 -0.006 0.000 0.257 451 G C 0.220 175.102 174.900 -0.029 0.000 1.038 451 G CA 0.171 44.875 45.100 -0.659 0.000 0.809 451 G HN 0.665 nan 8.290 nan 0.000 0.526 452 V N -0.994 118.949 119.914 0.048 0.000 2.617 452 V HA 0.769 4.885 4.120 -0.006 0.000 0.298 452 V C -0.398 175.836 176.094 0.233 0.000 1.048 452 V CA -1.160 61.329 62.300 0.315 0.000 0.964 452 V CB 1.781 33.776 31.823 0.286 0.000 1.004 452 V HN -0.129 nan 8.190 nan 0.000 0.466 453 V N 5.260 125.279 119.914 0.175 0.000 2.409 453 V HA 0.436 4.553 4.120 -0.006 0.000 0.290 453 V C 0.142 176.479 176.094 0.406 0.000 1.017 453 V CA -0.437 61.973 62.300 0.183 0.000 0.841 453 V CB 1.334 33.143 31.823 -0.025 0.000 1.003 453 V HN 0.856 nan 8.190 nan 0.000 0.426 454 M N 4.297 124.119 119.600 0.369 0.000 2.283 454 M HA 0.542 5.019 4.480 -0.006 0.000 0.314 454 M C -0.052 176.423 176.300 0.291 0.000 1.153 454 M CA -0.182 55.290 55.300 0.287 0.000 1.084 454 M CB 1.329 34.026 32.600 0.161 0.000 1.468 454 M HN 0.398 nan 8.290 nan 0.000 0.474 455 L N 0.000 121.336 121.223 0.188 0.000 2.949 455 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 455 L CA 0.000 54.975 54.840 0.226 0.000 0.813 455 L CB 0.000 42.197 42.059 0.231 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502