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 3czp_1_A DATA FIRST_RESID 2 DATA SEQUENCE FESAEVGHSI DKDTYEKAVI ELREALLEAQ FELKQQARFP VIILINGIEG DATA SEQUENCE AGKGETVKLL NEWXDPRLIE VQSFLRPSDE ELERPPQWRF WRRLPPKGRT DATA SEQUENCE GIFFGNWYSQ XLYARVEGHI KEAKLDQAID AAERFERXLC DEGALLFKFW DATA SEQUENCE FHLSKKQLKE RXXXXXXXXX XXXXLSPLDW KQSEVYDRFV HYGERVLRRT DATA SEQUENCE SRDYAPWYVV EGADERYRAL TVGRILLEGL QAALATXXXX XXXXXXXXXX DATA SEQUENCE XXXDNRGLLD SLDLGQYLDK DAYKEQLAAE QARLAGLIRD KRFRQHSLVA DATA SEQUENCE VFEGNDAAGK GGAIRRVTDA LDPRQYHIVP IAAPTEEERA QPYLWRFWRH DATA SEQUENCE IPARRQFTIF DRSWYGRVLV ERIEGFCAPA DWLRAYGEIN DFEEQLSEYG DATA SEQUENCE IIVVKFWLAI DKQTQXERFK EREKTPYKRY KITEEDWRNR DKWDQYVDAV DATA SEQUENCE GDXVDRTSTE IAPWTLVEAN DKRFARVKVL RTINDAIEAA YKKDK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.742 175.800 -0.097 0.000 0.967 2 F CA 0.000 57.813 58.000 -0.312 0.000 1.383 2 F CB 0.000 38.676 39.000 -0.540 0.000 1.145 3 E N 0.220 120.486 120.200 0.110 0.000 2.265 3 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 3 E C 1.975 178.649 176.600 0.123 0.000 0.996 3 E CA 1.290 57.769 56.400 0.132 0.000 0.832 3 E CB -0.066 29.685 29.700 0.084 0.000 0.756 3 E HN 0.239 nan 8.360 nan 0.000 0.491 4 S N 0.269 116.026 115.700 0.096 0.000 2.382 4 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 4 S C 1.678 176.435 174.600 0.262 0.000 1.027 4 S CA 1.125 59.404 58.200 0.132 0.000 0.991 4 S CB 0.044 63.296 63.200 0.087 0.000 0.823 4 S HN 0.332 nan 8.310 nan 0.000 0.469 5 A N -0.040 122.939 122.820 0.267 0.000 2.577 5 A HA 0.398 4.717 4.320 -0.001 0.000 0.280 5 A C 0.918 178.743 177.584 0.403 0.000 1.331 5 A CA -0.302 51.950 52.037 0.358 0.000 0.935 5 A CB 0.007 19.194 19.000 0.312 0.000 1.082 5 A HN 0.512 nan 8.150 nan 0.000 0.525 6 E N -0.993 119.389 120.200 0.303 0.000 2.601 6 E HA 0.087 4.437 4.350 -0.001 0.000 0.219 6 E C 0.685 177.355 176.600 0.117 0.000 0.964 6 E CA 0.061 56.608 56.400 0.245 0.000 1.050 6 E CB 0.771 30.629 29.700 0.262 0.000 1.068 6 E HN 0.338 nan 8.360 nan 0.000 0.496 7 V N 0.337 120.286 119.914 0.057 0.000 3.041 7 V HA 0.015 4.134 4.120 -0.001 0.000 0.260 7 V C 1.295 177.298 176.094 -0.151 0.000 1.105 7 V CA 1.318 63.571 62.300 -0.080 0.000 1.125 7 V CB -0.054 31.665 31.823 -0.174 0.000 0.730 7 V HN 0.486 nan 8.190 nan 0.000 0.479 8 G N -0.029 108.697 108.800 -0.123 0.000 2.309 8 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.183 8 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.183 8 G C -0.276 174.510 174.900 -0.190 0.000 1.063 8 G CA -0.431 44.607 45.100 -0.104 0.000 0.768 8 G HN 0.619 nan 8.290 nan 0.000 0.490 9 H N 0.506 119.404 119.070 -0.286 0.000 3.001 9 H HA 0.507 5.062 4.556 -0.001 0.000 0.334 9 H C 0.695 175.763 175.328 -0.433 0.000 1.034 9 H CA 1.628 57.339 56.048 -0.561 0.000 1.420 9 H CB 0.943 29.855 29.762 -1.417 0.000 1.405 9 H HN 0.220 nan 8.280 nan 0.000 0.593 10 S N 2.019 117.649 115.700 -0.116 0.000 2.546 10 S HA 0.596 5.065 4.470 -0.001 0.000 0.274 10 S C -0.783 173.895 174.600 0.130 0.000 1.121 10 S CA -0.742 57.474 58.200 0.027 0.000 0.887 10 S CB 1.359 64.563 63.200 0.005 0.000 1.094 10 S HN 0.447 nan 8.310 nan 0.000 0.474 11 I N 2.364 123.029 120.570 0.158 0.000 2.533 11 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 11 I C -0.764 175.412 176.117 0.097 0.000 1.056 11 I CA -0.951 60.447 61.300 0.162 0.000 1.057 11 I CB 2.204 40.349 38.000 0.242 0.000 1.240 11 I HN 0.711 nan 8.210 nan 0.000 0.423 12 D N 5.089 125.544 120.400 0.092 0.000 2.382 12 D HA 0.042 4.681 4.640 -0.001 0.000 0.240 12 D C 1.040 177.398 176.300 0.098 0.000 1.146 12 D CA -0.501 53.540 54.000 0.069 0.000 0.897 12 D CB 1.268 42.104 40.800 0.059 0.000 1.197 12 D HN 0.549 nan 8.370 nan 0.000 0.432 13 K N 1.071 121.514 120.400 0.072 0.000 2.074 13 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 13 K C 0.870 177.567 176.600 0.162 0.000 1.048 13 K CA 1.840 58.193 56.287 0.109 0.000 0.926 13 K CB -0.084 32.456 32.500 0.067 0.000 0.713 13 K HN 0.535 nan 8.250 nan 0.000 0.444 14 D N -0.443 120.020 120.400 0.105 0.000 2.123 14 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 14 D C 1.830 178.178 176.300 0.080 0.000 0.976 14 D CA 1.352 55.401 54.000 0.082 0.000 0.831 14 D CB -0.135 40.696 40.800 0.052 0.000 0.974 14 D HN 0.288 nan 8.370 nan 0.000 0.469 15 T N 0.536 115.146 114.554 0.092 0.000 2.746 15 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 15 T C 1.804 176.565 174.700 0.101 0.000 1.039 15 T CA 0.867 63.015 62.100 0.081 0.000 1.142 15 T CB -0.449 68.473 68.868 0.090 0.000 0.866 15 T HN 0.197 nan 8.240 nan 0.000 0.444 16 Y N 2.014 122.328 120.300 0.023 0.000 2.114 16 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 16 Y C 2.336 178.233 175.900 -0.005 0.000 1.143 16 Y CA 1.599 59.713 58.100 0.023 0.000 1.135 16 Y CB -0.331 38.164 38.460 0.059 0.000 0.980 16 Y HN 0.270 nan 8.280 nan 0.000 0.499 17 E N 0.162 120.382 120.200 0.033 0.000 2.077 17 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 17 E C 2.220 178.725 176.600 -0.157 0.000 0.989 17 E CA 1.418 57.760 56.400 -0.097 0.000 0.800 17 E CB -0.219 29.510 29.700 0.049 0.000 0.746 17 E HN 0.435 nan 8.360 nan 0.000 0.452 18 K N 0.945 121.293 120.400 -0.086 0.000 2.044 18 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 18 K C 2.144 178.653 176.600 -0.153 0.000 1.049 18 K CA 1.494 57.724 56.287 -0.094 0.000 0.927 18 K CB -0.169 32.302 32.500 -0.048 0.000 0.713 18 K HN 0.093 nan 8.250 nan 0.000 0.443 19 A N 0.566 123.284 122.820 -0.170 0.000 1.902 19 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 19 A C 2.260 179.635 177.584 -0.348 0.000 1.181 19 A CA 1.687 53.599 52.037 -0.208 0.000 0.623 19 A CB -0.667 18.239 19.000 -0.157 0.000 0.818 19 A HN 0.200 nan 8.150 nan 0.000 0.443 20 V N 0.330 119.940 119.914 -0.507 0.000 2.392 20 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 20 V C 2.386 178.150 176.094 -0.550 0.000 1.059 20 V CA 1.993 63.858 62.300 -0.724 0.000 1.051 20 V CB -0.720 30.578 31.823 -0.874 0.000 0.658 20 V HN 0.578 nan 8.190 nan 0.000 0.455 21 I N -0.119 120.240 120.570 -0.352 0.000 2.179 21 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 21 I C 2.584 178.561 176.117 -0.233 0.000 1.088 21 I CA 2.056 63.206 61.300 -0.249 0.000 1.357 21 I CB -0.322 37.582 38.000 -0.160 0.000 1.051 21 I HN 0.395 nan 8.210 nan 0.000 0.409 22 E N 0.918 120.986 120.200 -0.220 0.000 2.072 22 E HA -0.244 4.106 4.350 -0.001 0.000 0.190 22 E C 2.206 178.680 176.600 -0.210 0.000 0.982 22 E CA 0.948 57.242 56.400 -0.177 0.000 0.803 22 E CB 0.036 29.649 29.700 -0.144 0.000 0.755 22 E HN 0.276 nan 8.360 nan 0.000 0.453 23 L N 1.996 123.040 121.223 -0.299 0.000 2.017 23 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 23 L C 2.515 179.189 176.870 -0.327 0.000 1.073 23 L CA 2.078 56.724 54.840 -0.324 0.000 0.745 23 L CB -0.549 41.230 42.059 -0.467 0.000 0.894 23 L HN 0.115 nan 8.230 nan 0.000 0.432 24 R N -1.047 119.189 120.500 -0.440 0.000 2.092 24 R HA -0.166 4.173 4.340 -0.001 0.000 0.231 24 R C 1.999 178.207 176.300 -0.154 0.000 1.119 24 R CA 1.489 57.397 56.100 -0.321 0.000 0.970 24 R CB -0.729 29.318 30.300 -0.423 0.000 0.864 24 R HN 0.296 nan 8.270 nan 0.000 0.440 25 E N 1.296 121.404 120.200 -0.152 0.000 2.051 25 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 25 E C 2.069 178.627 176.600 -0.070 0.000 0.991 25 E CA 1.840 58.182 56.400 -0.096 0.000 0.799 25 E CB -0.252 29.391 29.700 -0.095 0.000 0.748 25 E HN 0.484 nan 8.360 nan 0.000 0.449 26 A N 0.169 122.940 122.820 -0.081 0.000 1.933 26 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 26 A C 2.237 179.805 177.584 -0.026 0.000 1.175 26 A CA 1.239 53.246 52.037 -0.051 0.000 0.628 26 A CB -0.684 18.280 19.000 -0.061 0.000 0.814 26 A HN 0.277 nan 8.150 nan 0.000 0.444 27 L N -0.748 120.451 121.223 -0.040 0.000 2.017 27 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 27 L C 2.603 179.490 176.870 0.028 0.000 1.073 27 L CA 1.208 56.048 54.840 -0.000 0.000 0.745 27 L CB -0.538 41.528 42.059 0.013 0.000 0.894 27 L HN 0.374 nan 8.230 nan 0.000 0.432 28 L N -0.629 120.606 121.223 0.020 0.000 2.042 28 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 28 L C 2.786 179.695 176.870 0.065 0.000 1.076 28 L CA 1.159 56.022 54.840 0.038 0.000 0.749 28 L CB -0.524 41.541 42.059 0.010 0.000 0.893 28 L HN 0.321 nan 8.230 nan 0.000 0.432 29 E N -0.064 120.162 120.200 0.042 0.000 2.106 29 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 29 E C 2.251 178.926 176.600 0.125 0.000 0.984 29 E CA 1.330 57.777 56.400 0.078 0.000 0.806 29 E CB -0.139 29.579 29.700 0.031 0.000 0.750 29 E HN 0.491 nan 8.360 nan 0.000 0.458 30 A N 1.200 124.070 122.820 0.083 0.000 1.898 30 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 30 A C 2.179 179.809 177.584 0.077 0.000 1.181 30 A CA 1.653 53.739 52.037 0.081 0.000 0.620 30 A CB -0.557 18.485 19.000 0.069 0.000 0.819 30 A HN 0.236 nan 8.150 nan 0.000 0.442 31 Q N -1.736 118.111 119.800 0.078 0.000 2.124 31 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 31 Q C 1.833 177.871 176.000 0.063 0.000 0.977 31 Q CA 1.856 57.694 55.803 0.059 0.000 0.850 31 Q CB -0.248 28.529 28.738 0.065 0.000 0.901 31 Q HN 0.672 nan 8.270 nan 0.000 0.429 32 F N 1.313 121.251 119.950 -0.020 0.000 2.146 32 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 32 F C 2.129 177.910 175.800 -0.031 0.000 1.096 32 F CA 1.838 59.824 58.000 -0.024 0.000 1.275 32 F CB -0.119 38.871 39.000 -0.016 0.000 1.008 32 F HN 0.130 nan 8.300 nan 0.000 0.480 33 E N 0.579 120.781 120.200 0.004 0.000 2.110 33 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 33 E C 2.052 178.551 176.600 -0.168 0.000 0.988 33 E CA 1.375 57.727 56.400 -0.081 0.000 0.804 33 E CB -0.673 29.056 29.700 0.047 0.000 0.745 33 E HN 0.450 nan 8.360 nan 0.000 0.458 34 L N 1.072 122.202 121.223 -0.155 0.000 2.012 34 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 34 L C 2.347 179.030 176.870 -0.311 0.000 1.073 34 L CA 2.211 56.892 54.840 -0.266 0.000 0.748 34 L CB -0.572 41.356 42.059 -0.219 0.000 0.891 34 L HN 0.116 nan 8.230 nan 0.000 0.431 35 K N -1.314 118.916 120.400 -0.284 0.000 2.002 35 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 35 K C 2.096 178.502 176.600 -0.324 0.000 1.048 35 K CA 1.515 57.630 56.287 -0.286 0.000 0.930 35 K CB -0.142 32.194 32.500 -0.273 0.000 0.714 35 K HN 0.388 nan 8.250 nan 0.000 0.438 36 Q N 0.862 120.393 119.800 -0.448 0.000 2.045 36 Q HA -0.223 4.117 4.340 -0.001 0.000 0.206 36 Q C 2.146 178.015 176.000 -0.218 0.000 0.991 36 Q CA 1.765 57.346 55.803 -0.370 0.000 0.851 36 Q CB -0.396 28.082 28.738 -0.434 0.000 0.911 36 Q HN 0.523 nan 8.270 nan 0.000 0.418 37 Q N -0.302 119.379 119.800 -0.198 0.000 2.124 37 Q HA 0.015 4.354 4.340 -0.001 0.000 0.202 37 Q C 0.701 176.615 176.000 -0.143 0.000 0.977 37 Q CA 0.875 56.597 55.803 -0.135 0.000 0.850 37 Q CB -0.100 28.574 28.738 -0.107 0.000 0.901 37 Q HN 0.474 nan 8.270 nan 0.000 0.429 38 A N 1.015 123.711 122.820 -0.207 0.000 2.745 38 A HA -0.279 4.040 4.320 -0.001 0.000 0.296 38 A C 1.054 178.554 177.584 -0.140 0.000 1.500 38 A CA 1.508 53.436 52.037 -0.182 0.000 0.766 38 A CB -1.661 17.261 19.000 -0.129 0.000 1.030 38 A HN 0.489 nan 8.150 nan 0.000 0.489 39 R N -1.147 119.249 120.500 -0.174 0.000 2.344 39 R HA 0.495 4.834 4.340 -0.001 0.000 0.209 39 R C 0.208 176.576 176.300 0.114 0.000 0.886 39 R CA 1.108 57.206 56.100 -0.003 0.000 1.040 39 R CB 0.474 30.838 30.300 0.107 0.000 1.114 39 R HN 1.202 nan 8.270 nan 0.000 0.547 40 F N -1.293 118.630 119.950 -0.045 0.000 2.703 40 F HA 0.656 5.183 4.527 -0.001 0.000 0.308 40 F C -3.155 172.616 175.800 -0.048 0.000 1.126 40 F CA -2.862 55.109 58.000 -0.048 0.000 0.959 40 F CB 0.957 39.930 39.000 -0.045 0.000 1.297 40 F HN -0.215 nan 8.300 nan 0.000 0.441 41 P HA 0.441 nan 4.420 nan 0.000 0.282 41 P C -1.280 176.121 177.300 0.168 0.000 1.259 41 P CA -0.492 62.635 63.100 0.044 0.000 0.826 41 P CB 2.495 34.202 31.700 0.010 0.000 1.064 42 V N 3.340 123.307 119.914 0.090 0.000 2.448 42 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 42 V C 0.358 176.477 176.094 0.041 0.000 1.025 42 V CA -0.487 61.901 62.300 0.146 0.000 0.859 42 V CB 1.198 33.139 31.823 0.197 0.000 0.988 42 V HN 0.376 nan 8.190 nan 0.000 0.431 43 I N 5.892 126.472 120.570 0.016 0.000 2.465 43 I HA 0.550 4.720 4.170 -0.001 0.000 0.291 43 I C -0.765 175.329 176.117 -0.039 0.000 1.014 43 I CA -0.434 60.778 61.300 -0.148 0.000 1.093 43 I CB 2.057 39.910 38.000 -0.246 0.000 1.267 43 I HN 0.420 nan 8.210 nan 0.000 0.431 44 I N 6.874 127.380 120.570 -0.108 0.000 2.410 44 I HA 0.381 4.550 4.170 -0.001 0.000 0.286 44 I C -0.570 175.511 176.117 -0.061 0.000 1.009 44 I CA -0.484 60.833 61.300 0.028 0.000 1.111 44 I CB 1.423 39.475 38.000 0.087 0.000 1.262 44 I HN 0.289 nan 8.210 nan 0.000 0.443 45 L N 6.374 127.573 121.223 -0.040 0.000 2.307 45 L HA 0.554 4.894 4.340 -0.001 0.000 0.282 45 L C -0.494 176.439 176.870 0.105 0.000 1.051 45 L CA -0.752 54.065 54.840 -0.038 0.000 0.804 45 L CB 1.326 43.304 42.059 -0.134 0.000 1.197 45 L HN 0.400 nan 8.230 nan 0.000 0.431 46 I N 2.996 123.602 120.570 0.061 0.000 2.410 46 I HA 0.432 4.601 4.170 -0.001 0.000 0.286 46 I C -0.633 175.580 176.117 0.160 0.000 1.009 46 I CA -0.365 60.983 61.300 0.081 0.000 1.111 46 I CB 1.275 38.995 38.000 -0.465 0.000 1.262 46 I HN 0.726 nan 8.210 nan 0.000 0.443 47 N N 2.692 121.587 118.700 0.327 0.000 2.853 47 N HA 0.869 5.608 4.740 -0.001 0.000 0.258 47 N C -0.155 175.332 175.510 -0.040 0.000 1.444 47 N CA -0.451 52.740 53.050 0.235 0.000 0.837 47 N CB 2.699 41.453 38.487 0.444 0.000 1.489 47 N HN 0.840 nan 8.380 nan 0.000 0.529 48 G N -0.403 108.100 108.800 -0.495 0.000 2.280 48 G HA2 0.006 3.966 3.960 -0.001 0.000 0.277 48 G HA3 0.006 3.966 3.960 -0.001 0.000 0.277 48 G C -1.660 172.895 174.900 -0.575 0.000 1.288 48 G CA -0.959 43.464 45.100 -1.128 0.000 1.075 48 G HN 0.376 nan 8.290 nan 0.000 0.480 49 I N 1.370 121.632 120.570 -0.512 0.000 2.474 49 I HA 0.341 4.511 4.170 -0.001 0.000 0.287 49 I C 0.950 176.624 176.117 -0.739 0.000 1.048 49 I CA -0.452 60.480 61.300 -0.613 0.000 1.383 49 I CB 1.085 38.904 38.000 -0.301 0.000 1.412 49 I HN 0.755 nan 8.210 nan 0.000 0.531 50 E N 4.153 123.553 120.200 -1.334 0.000 2.558 50 E HA 0.216 4.565 4.350 -0.001 0.000 0.255 50 E C 1.019 177.233 176.600 -0.644 0.000 0.968 50 E CA 1.147 56.909 56.400 -1.063 0.000 0.939 50 E CB 0.055 28.672 29.700 -1.805 0.000 0.921 50 E HN 0.841 nan 8.360 nan 0.000 0.477 51 G N 2.798 111.358 108.800 -0.399 0.000 2.175 51 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 51 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 51 G C 0.681 175.468 174.900 -0.189 0.000 0.982 51 G CA 0.278 45.222 45.100 -0.260 0.000 0.641 51 G HN 0.941 nan 8.290 nan 0.000 0.527 52 A N 0.058 122.764 122.820 -0.190 0.000 2.307 52 A HA 0.627 4.947 4.320 -0.001 0.000 0.218 52 A C 2.199 179.776 177.584 -0.011 0.000 1.228 52 A CA 1.560 53.562 52.037 -0.058 0.000 0.857 52 A CB -0.393 18.604 19.000 -0.004 0.000 0.897 52 A HN 2.393 nan 8.150 nan 0.000 0.495 53 G N -0.058 108.650 108.800 -0.153 0.000 2.130 53 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 53 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 53 G C 0.825 175.421 174.900 -0.506 0.000 0.999 53 G CA 0.570 45.552 45.100 -0.197 0.000 0.686 53 G HN 0.499 nan 8.290 nan 0.000 0.515 54 K N -0.130 119.861 120.400 -0.680 0.000 1.991 54 K HA -0.050 4.270 4.320 -0.001 0.000 0.212 54 K C 2.792 179.176 176.600 -0.360 0.000 1.049 54 K CA 1.668 57.410 56.287 -0.907 0.000 0.932 54 K CB -0.391 31.845 32.500 -0.440 0.000 0.717 54 K HN 0.402 nan 8.250 nan 0.000 0.441 55 G N 1.203 109.942 108.800 -0.102 0.000 2.394 55 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 55 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 55 G C 1.204 176.053 174.900 -0.085 0.000 1.165 55 G CA 0.687 45.791 45.100 0.007 0.000 0.784 55 G HN 0.236 nan 8.290 nan 0.000 0.535 56 E N 0.250 120.361 120.200 -0.148 0.000 2.070 56 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 56 E C 2.738 179.231 176.600 -0.178 0.000 1.004 56 E CA 1.845 58.157 56.400 -0.148 0.000 0.805 56 E CB -0.452 29.165 29.700 -0.137 0.000 0.744 56 E HN 0.340 nan 8.360 nan 0.000 0.451 57 T N 0.004 114.429 114.554 -0.215 0.000 2.737 57 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 57 T C 2.003 176.563 174.700 -0.232 0.000 1.038 57 T CA 1.170 63.138 62.100 -0.220 0.000 1.144 57 T CB -0.257 68.535 68.868 -0.126 0.000 0.866 57 T HN -0.027 nan 8.240 nan 0.000 0.434 58 V N 1.750 121.562 119.914 -0.170 0.000 2.490 58 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 58 V C 2.460 178.495 176.094 -0.098 0.000 1.061 58 V CA 1.589 63.827 62.300 -0.104 0.000 1.064 58 V CB -0.567 31.265 31.823 0.014 0.000 0.670 58 V HN 0.459 nan 8.190 nan 0.000 0.461 59 K N -0.141 120.197 120.400 -0.103 0.000 2.057 59 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 59 K C 2.134 178.609 176.600 -0.207 0.000 1.049 59 K CA 1.529 57.744 56.287 -0.120 0.000 0.931 59 K CB -0.211 32.222 32.500 -0.110 0.000 0.714 59 K HN 0.322 nan 8.250 nan 0.000 0.440 60 L N 1.590 122.616 121.223 -0.328 0.000 2.056 60 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 60 L C 1.949 178.373 176.870 -0.743 0.000 1.078 60 L CA 1.435 55.923 54.840 -0.586 0.000 0.749 60 L CB -0.418 41.195 42.059 -0.743 0.000 0.901 60 L HN 0.246 nan 8.230 nan 0.000 0.433 61 L N -0.500 120.409 121.223 -0.524 0.000 2.127 61 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 61 L C 1.877 178.685 176.870 -0.103 0.000 1.089 61 L CA 1.199 55.879 54.840 -0.267 0.000 0.757 61 L CB -0.651 41.310 42.059 -0.163 0.000 0.899 61 L HN 0.410 nan 8.230 nan 0.000 0.434 62 N N -0.470 118.162 118.700 -0.113 0.000 2.461 62 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 62 N C 1.519 177.013 175.510 -0.027 0.000 1.134 62 N CA 0.488 53.513 53.050 -0.042 0.000 0.878 62 N CB 0.449 38.915 38.487 -0.035 0.000 0.972 62 N HN 0.510 nan 8.380 nan 0.000 0.456 63 E N -0.589 119.574 120.200 -0.062 0.000 2.201 63 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 63 E C 0.177 176.876 176.600 0.166 0.000 0.957 63 E CA -0.038 56.369 56.400 0.012 0.000 0.858 63 E CB 0.285 29.962 29.700 -0.040 0.000 0.816 63 E HN 0.033 nan 8.360 nan 0.000 0.475 67 P HA -0.060 nan 4.420 nan 0.000 0.223 67 P C 1.140 178.455 177.300 0.026 0.000 1.151 67 P CA 0.417 63.532 63.100 0.025 0.000 0.787 67 P CB 0.387 32.097 31.700 0.017 0.000 0.788 68 R N -0.286 120.230 120.500 0.027 0.000 2.200 68 R HA -0.008 4.332 4.340 -0.001 0.000 0.234 68 R C 1.847 178.162 176.300 0.025 0.000 1.127 68 R CA 0.851 56.967 56.100 0.026 0.000 0.989 68 R CB -0.562 29.755 30.300 0.028 0.000 0.869 68 R HN 0.298 nan 8.270 nan 0.000 0.459 69 L N 0.553 121.792 121.223 0.026 0.000 2.769 69 L HA 0.330 4.669 4.340 -0.001 0.000 0.240 69 L C -0.072 176.808 176.870 0.017 0.000 1.163 69 L CA -0.142 54.708 54.840 0.016 0.000 0.962 69 L CB 0.437 42.505 42.059 0.017 0.000 1.258 69 L HN 0.034 nan 8.230 nan 0.000 0.513 70 I N -0.448 120.138 120.570 0.027 0.000 2.533 70 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 70 I C -0.551 175.598 176.117 0.053 0.000 1.056 70 I CA -0.468 60.853 61.300 0.036 0.000 1.057 70 I CB 2.744 40.763 38.000 0.031 0.000 1.240 70 I HN -0.054 nan 8.210 nan 0.000 0.423 71 E N 5.009 125.256 120.200 0.079 0.000 2.165 71 E HA 0.535 4.885 4.350 -0.001 0.000 0.266 71 E C -1.580 175.112 176.600 0.153 0.000 0.889 71 E CA -0.608 55.856 56.400 0.106 0.000 0.756 71 E CB 1.990 31.768 29.700 0.131 0.000 1.131 71 E HN 0.352 nan 8.360 nan 0.000 0.411 72 V N 5.457 125.453 119.914 0.137 0.000 2.347 72 V HA 0.290 4.409 4.120 -0.001 0.000 0.280 72 V C -0.250 175.936 176.094 0.154 0.000 1.021 72 V CA -0.784 61.632 62.300 0.193 0.000 0.847 72 V CB 1.215 33.152 31.823 0.190 0.000 0.990 72 V HN 0.649 nan 8.190 nan 0.000 0.444 73 Q N 2.354 122.271 119.800 0.196 0.000 2.301 73 Q HA 0.679 5.018 4.340 -0.001 0.000 0.267 73 Q C -0.440 175.524 176.000 -0.060 0.000 1.035 73 Q CA -0.391 55.353 55.803 -0.098 0.000 0.856 73 Q CB 2.527 30.998 28.738 -0.445 0.000 1.337 73 Q HN 0.667 nan 8.270 nan 0.000 0.450 74 S N 0.261 115.800 115.700 -0.269 0.000 2.568 74 S HA 0.694 5.164 4.470 -0.001 0.000 0.293 74 S C -0.964 173.416 174.600 -0.368 0.000 1.089 74 S CA -0.439 57.666 58.200 -0.158 0.000 0.945 74 S CB 0.579 63.753 63.200 -0.045 0.000 1.077 74 S HN 0.501 nan 8.310 nan 0.000 0.485 75 F N 2.240 122.225 119.950 0.059 0.000 2.735 75 F HA 0.410 4.936 4.527 -0.001 0.000 0.308 75 F C 0.549 176.365 175.800 0.027 0.000 1.112 75 F CA -0.162 57.853 58.000 0.026 0.000 1.235 75 F CB 0.551 39.612 39.000 0.101 0.000 1.027 75 F HN 0.354 nan 8.300 nan 0.000 0.528 76 L N 0.644 121.957 121.223 0.151 0.000 2.848 76 L HA 0.356 4.695 4.340 -0.001 0.000 0.240 76 L C 0.173 177.061 176.870 0.030 0.000 1.232 76 L CA 0.258 55.150 54.840 0.088 0.000 1.031 76 L CB -0.141 41.944 42.059 0.044 0.000 1.338 76 L HN 0.008 nan 8.230 nan 0.000 0.509 77 R N 1.672 122.187 120.500 0.024 0.000 2.734 77 R HA 0.304 4.643 4.340 -0.001 0.000 0.268 77 R C -2.521 173.789 176.300 0.016 0.000 1.785 77 R CA -1.232 54.873 56.100 0.009 0.000 1.461 77 R CB 1.379 31.671 30.300 -0.014 0.000 1.308 77 R HN -0.039 nan 8.270 nan 0.000 0.586 78 P HA 0.063 nan 4.420 nan 0.000 0.275 78 P C 0.127 177.450 177.300 0.038 0.000 1.228 78 P CA -0.154 62.972 63.100 0.043 0.000 0.786 78 P CB 1.158 32.887 31.700 0.049 0.000 0.927 79 S N 0.704 116.434 115.700 0.050 0.000 2.661 79 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 79 S C 0.855 175.482 174.600 0.044 0.000 1.225 79 S CA -0.369 57.859 58.200 0.046 0.000 0.986 79 S CB 0.398 63.636 63.200 0.063 0.000 1.008 79 S HN 0.346 nan 8.310 nan 0.000 0.565 80 D N 0.786 121.205 120.400 0.031 0.000 2.123 80 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 80 D C 1.809 178.110 176.300 0.001 0.000 0.992 80 D CA 1.596 55.605 54.000 0.015 0.000 0.833 80 D CB -0.457 40.348 40.800 0.008 0.000 0.954 80 D HN 0.681 nan 8.370 nan 0.000 0.455 81 E N 0.692 120.904 120.200 0.020 0.000 2.077 81 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 81 E C 2.025 178.563 176.600 -0.104 0.000 0.989 81 E CA 0.882 57.264 56.400 -0.030 0.000 0.800 81 E CB -0.049 29.719 29.700 0.114 0.000 0.746 81 E HN 0.415 nan 8.360 nan 0.000 0.452 82 E N -0.155 120.106 120.200 0.102 0.000 2.072 82 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 82 E C 2.043 178.651 176.600 0.013 0.000 0.982 82 E CA 0.587 57.091 56.400 0.173 0.000 0.803 82 E CB -0.043 29.781 29.700 0.207 0.000 0.755 82 E HN 0.210 nan 8.360 nan 0.000 0.453 83 L N 1.095 122.326 121.223 0.013 0.000 2.141 83 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 83 L C 1.787 178.681 176.870 0.041 0.000 1.094 83 L CA 0.698 55.554 54.840 0.028 0.000 0.763 83 L CB -0.043 42.039 42.059 0.039 0.000 0.908 83 L HN 0.032 nan 8.230 nan 0.000 0.437 84 E N 0.309 120.495 120.200 -0.023 0.000 2.476 84 E HA 0.116 4.465 4.350 -0.001 0.000 0.191 84 E C 0.176 176.717 176.600 -0.099 0.000 1.064 84 E CA 0.240 56.642 56.400 0.003 0.000 0.866 84 E CB 0.243 29.914 29.700 -0.049 0.000 0.952 84 E HN 0.425 nan 8.360 nan 0.000 0.492 85 R N 0.200 120.495 120.500 -0.341 0.000 2.888 85 R HA 0.406 4.746 4.340 -0.001 0.000 0.266 85 R C -2.629 173.088 176.300 -0.972 0.000 1.020 85 R CA -2.271 53.465 56.100 -0.607 0.000 0.963 85 R CB 1.229 31.027 30.300 -0.838 0.000 1.197 85 R HN -0.173 nan 8.270 nan 0.000 0.481 86 P HA -0.003 nan 4.420 nan 0.000 0.266 86 P C -1.954 175.217 177.300 -0.216 0.000 1.195 86 P CA -0.938 61.776 63.100 -0.643 0.000 0.768 86 P CB 0.265 31.977 31.700 0.020 0.000 0.838 87 P HA -0.233 nan 4.420 nan 0.000 0.217 87 P C 1.465 178.695 177.300 -0.116 0.000 1.148 87 P CA 1.597 64.661 63.100 -0.060 0.000 0.834 87 P CB -0.033 31.694 31.700 0.045 0.000 0.783 88 Q N -1.899 117.839 119.800 -0.103 0.000 2.230 88 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 88 Q C 2.070 177.882 176.000 -0.314 0.000 0.963 88 Q CA 0.852 56.512 55.803 -0.238 0.000 0.866 88 Q CB -0.541 28.000 28.738 -0.328 0.000 0.931 88 Q HN 0.181 nan 8.270 nan 0.000 0.452 89 W N 2.109 123.121 121.300 -0.480 0.000 2.321 89 W HA -0.294 4.365 4.660 -0.001 0.000 0.306 89 W C 2.138 178.555 176.519 -0.171 0.000 1.217 89 W CA 2.502 59.667 57.345 -0.299 0.000 1.257 89 W CB -0.104 29.333 29.460 -0.039 0.000 1.145 89 W HN 0.149 nan 8.180 nan 0.000 0.509 90 R N -1.161 119.266 120.500 -0.121 0.000 2.152 90 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 90 R C 1.870 177.953 176.300 -0.361 0.000 1.117 90 R CA 1.740 57.672 56.100 -0.279 0.000 0.981 90 R CB -1.500 28.659 30.300 -0.234 0.000 0.870 90 R HN 0.196 nan 8.270 nan 0.000 0.451 91 F N 0.138 119.910 119.950 -0.297 0.000 2.163 91 F HA 0.054 4.580 4.527 -0.001 0.000 0.297 91 F C 1.912 177.618 175.800 -0.157 0.000 1.094 91 F CA 0.355 58.117 58.000 -0.396 0.000 1.290 91 F CB -0.873 37.828 39.000 -0.499 0.000 1.017 91 F HN -0.069 nan 8.300 nan 0.000 0.483 92 W N 0.736 121.960 121.300 -0.126 0.000 2.342 92 W HA -0.171 4.489 4.660 -0.001 0.000 0.297 92 W C 2.738 179.254 176.519 -0.004 0.000 1.213 92 W CA 1.711 59.014 57.345 -0.070 0.000 1.251 92 W CB -0.573 28.635 29.460 -0.419 0.000 1.136 92 W HN -0.097 nan 8.180 nan 0.000 0.526 93 R N 0.566 121.001 120.500 -0.108 0.000 2.127 93 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 93 R C 1.500 177.889 176.300 0.148 0.000 1.134 93 R CA 1.264 57.248 56.100 -0.193 0.000 0.975 93 R CB -0.052 29.856 30.300 -0.652 0.000 0.865 93 R HN -0.108 nan 8.270 nan 0.000 0.447 94 R N 0.444 121.081 120.500 0.228 0.000 2.468 94 R HA 0.218 4.557 4.340 -0.001 0.000 0.280 94 R C -0.112 176.471 176.300 0.472 0.000 0.963 94 R CA -0.146 56.139 56.100 0.309 0.000 1.083 94 R CB -0.054 30.412 30.300 0.277 0.000 1.200 94 R HN 0.215 nan 8.270 nan 0.000 0.541 95 L N 3.829 125.335 121.223 0.472 0.000 2.490 95 L HA 0.101 4.441 4.340 -0.001 0.000 0.274 95 L C -1.798 175.209 176.870 0.229 0.000 1.201 95 L CA -1.299 53.783 54.840 0.404 0.000 0.869 95 L CB 0.065 42.289 42.059 0.274 0.000 1.123 95 L HN -0.192 nan 8.230 nan 0.000 0.484 96 P HA 0.279 nan 4.420 nan 0.000 0.284 96 P C -2.600 174.676 177.300 -0.040 0.000 1.253 96 P CA -1.884 61.253 63.100 0.061 0.000 0.800 96 P CB 0.473 32.201 31.700 0.047 0.000 0.961 97 P HA 0.130 nan 4.420 nan 0.000 0.272 97 P C -0.248 176.982 177.300 -0.118 0.000 1.240 97 P CA -0.255 62.758 63.100 -0.146 0.000 0.791 97 P CB 0.476 32.089 31.700 -0.144 0.000 0.978 98 K N 0.488 120.813 120.400 -0.125 0.000 2.530 98 K HA 0.178 4.497 4.320 -0.001 0.000 0.280 98 K C 1.297 177.794 176.600 -0.172 0.000 1.004 98 K CA 1.328 57.535 56.287 -0.134 0.000 1.071 98 K CB -0.783 31.653 32.500 -0.107 0.000 0.876 98 K HN 0.871 nan 8.250 nan 0.000 0.487 99 G N 2.209 110.854 108.800 -0.258 0.000 2.176 99 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 99 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 99 G C 0.025 174.814 174.900 -0.186 0.000 0.979 99 G CA -0.010 44.931 45.100 -0.266 0.000 0.641 99 G HN 0.579 nan 8.290 nan 0.000 0.530 100 R N -0.588 119.831 120.500 -0.134 0.000 2.919 100 R HA 0.723 5.062 4.340 -0.001 0.000 0.260 100 R C -0.839 175.434 176.300 -0.045 0.000 1.067 100 R CA -0.435 55.621 56.100 -0.073 0.000 1.003 100 R CB 1.480 31.753 30.300 -0.045 0.000 1.192 100 R HN 0.116 nan 8.270 nan 0.000 0.488 101 T N 0.036 114.583 114.554 -0.013 0.000 2.841 101 T HA 0.539 4.888 4.350 -0.001 0.000 0.283 101 T C -0.502 174.208 174.700 0.018 0.000 1.000 101 T CA -0.745 61.357 62.100 0.003 0.000 0.977 101 T CB 1.854 70.730 68.868 0.013 0.000 0.979 101 T HN 0.702 nan 8.240 nan 0.000 0.446 102 G N 1.900 110.691 108.800 -0.015 0.000 2.530 102 G HA2 0.708 4.668 3.960 -0.001 0.000 0.316 102 G HA3 0.708 4.668 3.960 -0.001 0.000 0.316 102 G C -1.001 173.835 174.900 -0.107 0.000 1.298 102 G CA -0.626 44.484 45.100 0.017 0.000 0.948 102 G HN 0.739 nan 8.290 nan 0.000 0.486 103 I N 2.105 122.725 120.570 0.084 0.000 2.389 103 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 103 I C -1.040 175.299 176.117 0.370 0.000 0.999 103 I CA -0.700 60.635 61.300 0.058 0.000 1.129 103 I CB 1.871 39.883 38.000 0.021 0.000 1.288 103 I HN 0.194 nan 8.210 nan 0.000 0.444 104 F N 6.131 126.106 119.950 0.042 0.000 2.361 104 F HA 0.482 5.008 4.527 -0.001 0.000 0.364 104 F C -0.025 175.801 175.800 0.042 0.000 1.117 104 F CA -1.291 56.808 58.000 0.165 0.000 1.071 104 F CB 0.558 39.661 39.000 0.171 0.000 1.188 104 F HN 0.204 nan 8.300 nan 0.000 0.464 105 F N 0.211 120.332 119.950 0.286 0.000 2.368 105 F HA 0.515 5.042 4.527 -0.001 0.000 0.315 105 F C 1.389 177.336 175.800 0.245 0.000 1.145 105 F CA -0.293 57.817 58.000 0.184 0.000 1.095 105 F CB 0.808 39.856 39.000 0.080 0.000 1.286 105 F HN 0.656 nan 8.300 nan 0.000 0.530 106 G N 1.564 110.611 108.800 0.411 0.000 2.390 106 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.299 106 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.299 106 G C -0.232 174.901 174.900 0.389 0.000 1.002 106 G CA 0.564 45.869 45.100 0.342 0.000 0.979 106 G HN 0.846 nan 8.290 nan 0.000 0.513 107 N N -1.097 117.729 118.700 0.209 0.000 2.452 107 N HA 0.492 5.232 4.740 -0.001 0.000 0.296 107 N C 1.399 176.815 175.510 -0.156 0.000 1.304 107 N CA -0.075 52.894 53.050 -0.136 0.000 0.956 107 N CB -0.270 37.869 38.487 -0.579 0.000 1.106 107 N HN 0.393 nan 8.380 nan 0.000 0.555 108 W N -2.560 118.473 121.300 -0.446 0.000 2.374 108 W HA -0.010 4.649 4.660 -0.001 0.000 0.288 108 W C 1.326 177.754 176.519 -0.153 0.000 1.218 108 W CA 0.309 57.425 57.345 -0.382 0.000 1.245 108 W CB -1.081 27.950 29.460 -0.716 0.000 1.126 108 W HN 0.369 nan 8.180 nan 0.000 0.545 109 Y N 1.848 122.190 120.300 0.070 0.000 2.145 109 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 109 Y C 2.811 178.846 175.900 0.226 0.000 1.145 109 Y CA 1.844 60.069 58.100 0.207 0.000 1.148 109 Y CB -1.271 37.356 38.460 0.279 0.000 0.981 109 Y HN -0.054 nan 8.280 nan 0.000 0.507 110 S N -0.165 115.756 115.700 0.368 0.000 2.359 110 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 110 S C 1.063 175.876 174.600 0.354 0.000 1.035 110 S CA 0.802 59.223 58.200 0.367 0.000 1.018 110 S CB -0.499 62.888 63.200 0.312 0.000 0.876 110 S HN 0.456 nan 8.310 nan 0.000 0.448 114 Y N 2.167 122.576 120.300 0.183 0.000 2.128 114 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 114 Y C 2.320 178.226 175.900 0.009 0.000 1.154 114 Y CA 2.236 60.426 58.100 0.149 0.000 1.149 114 Y CB -0.180 38.394 38.460 0.190 0.000 0.976 114 Y HN 0.175 nan 8.280 nan 0.000 0.505 115 A N 0.247 123.064 122.820 -0.005 0.000 1.908 115 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 115 A C 2.241 179.665 177.584 -0.267 0.000 1.181 115 A CA 2.024 53.992 52.037 -0.116 0.000 0.627 115 A CB -0.687 18.386 19.000 0.121 0.000 0.818 115 A HN 0.470 nan 8.150 nan 0.000 0.445 116 R N -0.455 119.904 120.500 -0.235 0.000 2.062 116 R HA 0.007 4.346 4.340 -0.001 0.000 0.226 116 R C 1.873 177.981 176.300 -0.320 0.000 1.125 116 R CA 1.745 57.631 56.100 -0.356 0.000 0.966 116 R CB -0.999 28.937 30.300 -0.607 0.000 0.861 116 R HN 0.230 nan 8.270 nan 0.000 0.433 117 V N 1.446 121.228 119.914 -0.219 0.000 2.490 117 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 117 V C 1.702 177.673 176.094 -0.205 0.000 1.061 117 V CA 1.886 64.143 62.300 -0.072 0.000 1.064 117 V CB -0.425 31.436 31.823 0.065 0.000 0.670 117 V HN 0.340 nan 8.190 nan 0.000 0.461 118 E N -0.314 119.611 120.200 -0.458 0.000 2.481 118 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 118 E C 1.816 178.127 176.600 -0.481 0.000 1.047 118 E CA 0.785 56.819 56.400 -0.610 0.000 0.867 118 E CB 0.193 29.157 29.700 -1.227 0.000 0.858 118 E HN 0.660 nan 8.360 nan 0.000 0.513 119 G N 1.351 109.952 108.800 -0.332 0.000 2.143 119 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.248 119 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.248 119 G C 0.622 175.506 174.900 -0.028 0.000 0.991 119 G CA 0.785 45.802 45.100 -0.139 0.000 0.689 119 G HN 0.501 nan 8.290 nan 0.000 0.522 120 H N -0.312 118.699 119.070 -0.097 0.000 2.428 120 H HA 0.256 4.811 4.556 -0.001 0.000 0.296 120 H C 1.699 177.007 175.328 -0.032 0.000 1.062 120 H CA 0.931 56.945 56.048 -0.056 0.000 1.350 120 H CB 0.243 29.974 29.762 -0.051 0.000 1.403 120 H HN 0.745 nan 8.280 nan 0.000 0.533 121 I N -1.534 119.070 120.570 0.056 0.000 2.892 121 I HA 0.435 4.604 4.170 -0.001 0.000 0.306 121 I C -0.867 175.241 176.117 -0.016 0.000 1.078 121 I CA -1.357 59.958 61.300 0.026 0.000 1.032 121 I CB 2.626 40.642 38.000 0.027 0.000 1.229 121 I HN -0.196 nan 8.210 nan 0.000 0.435 122 K N 1.993 122.393 120.400 0.001 0.000 2.098 122 K HA 0.170 4.489 4.320 -0.001 0.000 0.244 122 K C 0.842 177.438 176.600 -0.007 0.000 1.014 122 K CA -0.436 55.852 56.287 0.002 0.000 0.917 122 K CB 1.244 33.756 32.500 0.020 0.000 1.072 122 K HN 0.756 nan 8.250 nan 0.000 0.477 123 E N 1.285 121.496 120.200 0.018 0.000 2.065 123 E HA -0.321 4.028 4.350 -0.001 0.000 0.201 123 E C 1.707 178.328 176.600 0.035 0.000 1.016 123 E CA 1.905 58.329 56.400 0.041 0.000 0.818 123 E CB -0.091 29.661 29.700 0.087 0.000 0.749 123 E HN 0.682 nan 8.360 nan 0.000 0.453 124 A N 0.909 123.750 122.820 0.036 0.000 1.940 124 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 124 A C 2.063 179.668 177.584 0.035 0.000 1.176 124 A CA 2.006 54.065 52.037 0.036 0.000 0.631 124 A CB -0.416 18.605 19.000 0.035 0.000 0.814 124 A HN 0.243 nan 8.150 nan 0.000 0.446 125 K N -1.110 119.307 120.400 0.029 0.000 2.116 125 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 125 K C 1.886 178.505 176.600 0.032 0.000 1.052 125 K CA 0.996 57.303 56.287 0.034 0.000 0.952 125 K CB -0.290 32.230 32.500 0.035 0.000 0.729 125 K HN 0.375 nan 8.250 nan 0.000 0.446 126 L N 2.053 123.281 121.223 0.007 0.000 2.042 126 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 126 L C 1.269 178.163 176.870 0.039 0.000 1.076 126 L CA 1.982 56.823 54.840 0.002 0.000 0.749 126 L CB -0.407 41.609 42.059 -0.071 0.000 0.893 126 L HN 0.094 nan 8.230 nan 0.000 0.432 127 D N -0.882 119.543 120.400 0.042 0.000 2.178 127 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 127 D C 2.219 178.555 176.300 0.061 0.000 0.980 127 D CA 1.165 55.198 54.000 0.054 0.000 0.842 127 D CB -0.048 40.782 40.800 0.050 0.000 0.948 127 D HN 0.550 nan 8.370 nan 0.000 0.472 128 Q N 0.117 119.951 119.800 0.057 0.000 2.083 128 Q HA 0.013 4.353 4.340 -0.001 0.000 0.198 128 Q C 2.251 178.291 176.000 0.066 0.000 0.969 128 Q CA 1.246 57.085 55.803 0.060 0.000 0.838 128 Q CB -0.086 28.686 28.738 0.057 0.000 0.900 128 Q HN 0.222 nan 8.270 nan 0.000 0.436 129 A N 1.011 123.872 122.820 0.068 0.000 1.908 129 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 129 A C 2.046 179.684 177.584 0.089 0.000 1.181 129 A CA 1.189 53.270 52.037 0.072 0.000 0.627 129 A CB -0.689 18.361 19.000 0.083 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 I N -0.080 120.557 120.570 0.113 0.000 2.127 130 I HA -0.266 3.903 4.170 -0.001 0.000 0.241 130 I C 1.959 178.158 176.117 0.137 0.000 1.075 130 I CA 1.703 63.097 61.300 0.157 0.000 1.334 130 I CB -0.528 37.556 38.000 0.139 0.000 1.040 130 I HN 0.258 nan 8.210 nan 0.000 0.405 131 D N 1.063 121.524 120.400 0.101 0.000 2.117 131 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 131 D C 2.239 178.592 176.300 0.089 0.000 0.987 131 D CA 1.544 55.600 54.000 0.093 0.000 0.829 131 D CB -0.265 40.582 40.800 0.078 0.000 0.961 131 D HN 0.355 nan 8.370 nan 0.000 0.460 132 A N 0.998 123.860 122.820 0.070 0.000 1.940 132 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 132 A C 2.297 179.886 177.584 0.008 0.000 1.176 132 A CA 2.223 54.287 52.037 0.045 0.000 0.631 132 A CB -0.594 18.417 19.000 0.019 0.000 0.814 132 A HN 0.251 nan 8.150 nan 0.000 0.446 133 A N -0.680 122.138 122.820 -0.002 0.000 1.872 133 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 133 A C 2.086 179.731 177.584 0.101 0.000 1.187 133 A CA 1.659 53.671 52.037 -0.042 0.000 0.614 133 A CB -0.471 18.554 19.000 0.041 0.000 0.826 133 A HN 0.485 nan 8.150 nan 0.000 0.442 134 E N 0.515 120.806 120.200 0.153 0.000 2.058 134 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 134 E C 2.228 178.904 176.600 0.128 0.000 0.997 134 E CA 1.397 57.895 56.400 0.163 0.000 0.801 134 E CB -0.261 29.529 29.700 0.151 0.000 0.746 134 E HN 0.620 nan 8.360 nan 0.000 0.450 135 R N -0.770 119.797 120.500 0.111 0.000 2.075 135 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 135 R C 2.447 178.808 176.300 0.102 0.000 1.126 135 R CA 1.378 57.541 56.100 0.104 0.000 0.963 135 R CB -0.536 29.834 30.300 0.117 0.000 0.858 135 R HN 0.183 nan 8.270 nan 0.000 0.435 136 F N 2.377 122.273 119.950 -0.089 0.000 2.075 136 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 136 F C 1.905 177.584 175.800 -0.202 0.000 1.113 136 F CA 1.634 59.514 58.000 -0.200 0.000 1.218 136 F CB -0.274 38.463 39.000 -0.438 0.000 0.984 136 F HN -0.049 nan 8.300 nan 0.000 0.472 137 E N 0.184 120.237 120.200 -0.246 0.000 2.118 137 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 137 E C 1.474 177.993 176.600 -0.136 0.000 0.992 137 E CA 0.690 56.958 56.400 -0.220 0.000 0.804 137 E CB -0.260 29.460 29.700 0.034 0.000 0.741 137 E HN 0.313 nan 8.360 nan 0.000 0.458 141 C N 0.702 119.873 119.300 -0.216 0.000 2.457 141 C HA -0.078 4.381 4.460 -0.001 0.000 0.278 141 C C 2.219 177.078 174.990 -0.219 0.000 1.309 141 C CA 0.924 59.821 59.018 -0.202 0.000 1.735 141 C CB -0.550 27.078 27.740 -0.188 0.000 1.992 141 C HN 0.502 nan 8.230 nan 0.000 0.493 142 D N 0.791 121.046 120.400 -0.241 0.000 2.149 142 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 142 D C 2.133 178.365 176.300 -0.113 0.000 0.990 142 D CA 1.097 54.984 54.000 -0.189 0.000 0.839 142 D CB -0.427 40.271 40.800 -0.170 0.000 0.948 142 D HN 0.523 nan 8.370 nan 0.000 0.460 143 E N -0.619 119.534 120.200 -0.079 0.000 2.347 143 E HA 0.021 4.371 4.350 -0.001 0.000 0.196 143 E C 1.432 178.019 176.600 -0.023 0.000 1.008 143 E CA 0.879 57.266 56.400 -0.022 0.000 0.852 143 E CB 0.526 30.242 29.700 0.026 0.000 0.783 143 E HN 0.407 nan 8.360 nan 0.000 0.505 144 G N 0.266 109.029 108.800 -0.063 0.000 2.273 144 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.162 144 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.162 144 G C 0.425 175.286 174.900 -0.064 0.000 1.006 144 G CA -0.099 44.965 45.100 -0.062 0.000 0.704 144 G HN 0.431 nan 8.290 nan 0.000 0.487 145 A N 0.312 123.095 122.820 -0.061 0.000 2.498 145 A HA 0.595 4.914 4.320 -0.001 0.000 0.239 145 A C 0.207 177.725 177.584 -0.110 0.000 1.068 145 A CA 0.416 52.430 52.037 -0.038 0.000 0.766 145 A CB 0.622 19.567 19.000 -0.091 0.000 1.003 145 A HN 1.373 nan 8.150 nan 0.000 0.497 146 L N 3.078 124.273 121.223 -0.047 0.000 2.255 146 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 146 L C -0.779 175.989 176.870 -0.170 0.000 1.046 146 L CA -0.337 54.407 54.840 -0.159 0.000 0.816 146 L CB 0.952 42.979 42.059 -0.053 0.000 1.197 146 L HN 0.608 nan 8.230 nan 0.000 0.427 147 L N 6.054 127.091 121.223 -0.310 0.000 2.316 147 L HA 0.600 4.940 4.340 -0.001 0.000 0.280 147 L C -1.373 175.260 176.870 -0.395 0.000 1.006 147 L CA 0.059 54.754 54.840 -0.241 0.000 0.836 147 L CB 0.812 42.768 42.059 -0.172 0.000 1.221 147 L HN 0.391 nan 8.230 nan 0.000 0.418 148 F N 3.983 123.833 119.950 -0.165 0.000 2.421 148 F HA 0.581 5.108 4.527 -0.001 0.000 0.337 148 F C 0.224 175.761 175.800 -0.438 0.000 1.105 148 F CA -0.465 57.368 58.000 -0.278 0.000 1.049 148 F CB 1.566 40.431 39.000 -0.225 0.000 1.139 148 F HN 0.286 nan 8.300 nan 0.000 0.479 149 K N 3.877 123.984 120.400 -0.489 0.000 2.463 149 K HA 0.517 4.836 4.320 -0.001 0.000 0.255 149 K C -1.684 174.652 176.600 -0.440 0.000 0.942 149 K CA -0.592 55.267 56.287 -0.712 0.000 0.814 149 K CB 1.852 33.373 32.500 -1.633 0.000 1.122 149 K HN 0.353 nan 8.250 nan 0.000 0.425 150 F N 2.295 122.360 119.950 0.192 0.000 2.467 150 F HA 0.298 4.825 4.527 -0.001 0.000 0.336 150 F C -0.332 175.812 175.800 0.573 0.000 1.123 150 F CA -0.737 57.457 58.000 0.323 0.000 0.964 150 F CB 1.231 40.280 39.000 0.081 0.000 1.136 150 F HN 0.498 nan 8.300 nan 0.000 0.447 151 W N 6.636 128.270 121.300 0.556 0.000 2.278 151 W HA 0.441 5.101 4.660 -0.001 0.000 0.317 151 W C -1.834 174.830 176.519 0.242 0.000 1.030 151 W CA -1.474 56.126 57.345 0.425 0.000 1.334 151 W CB 0.752 30.358 29.460 0.244 0.000 1.215 151 W HN 0.365 nan 8.180 nan 0.000 0.405 152 F N 5.519 125.510 119.950 0.068 0.000 2.444 152 F HA 0.090 4.616 4.527 -0.001 0.000 0.360 152 F C 0.532 176.342 175.800 0.017 0.000 1.106 152 F CA 0.211 58.251 58.000 0.066 0.000 1.170 152 F CB 0.402 39.378 39.000 -0.039 0.000 1.113 152 F HN 0.293 nan 8.300 nan 0.000 0.521 153 H N 3.903 123.124 119.070 0.252 0.000 2.529 153 H HA 0.770 5.325 4.556 -0.001 0.000 0.348 153 H C -1.214 174.236 175.328 0.203 0.000 1.152 153 H CA -0.713 55.505 56.048 0.283 0.000 1.202 153 H CB 1.159 31.174 29.762 0.422 0.000 1.562 153 H HN 0.545 nan 8.280 nan 0.000 0.515 154 L N 2.436 123.386 121.223 -0.455 0.000 2.393 154 L HA 0.403 4.742 4.340 -0.001 0.000 0.260 154 L C -0.021 176.554 176.870 -0.492 0.000 1.002 154 L CA -1.109 53.537 54.840 -0.324 0.000 0.818 154 L CB 2.250 44.215 42.059 -0.156 0.000 1.369 154 L HN 0.744 nan 8.230 nan 0.000 0.412 155 S N 0.173 115.763 115.700 -0.184 0.000 2.624 155 S HA 0.196 4.665 4.470 -0.001 0.000 0.263 155 S C 0.860 175.280 174.600 -0.301 0.000 1.287 155 S CA -0.434 57.743 58.200 -0.039 0.000 0.990 155 S CB 1.445 64.687 63.200 0.070 0.000 0.950 155 S HN 0.746 nan 8.310 nan 0.000 0.561 156 K N 0.961 121.081 120.400 -0.465 0.000 2.032 156 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 156 K C 2.130 178.514 176.600 -0.360 0.000 1.048 156 K CA 1.600 57.426 56.287 -0.767 0.000 0.927 156 K CB -0.287 31.940 32.500 -0.455 0.000 0.712 156 K HN 0.641 nan 8.250 nan 0.000 0.441 157 K N 0.237 120.526 120.400 -0.185 0.000 2.063 157 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 157 K C 2.327 178.866 176.600 -0.103 0.000 1.048 157 K CA 1.815 58.038 56.287 -0.107 0.000 0.928 157 K CB 0.006 32.474 32.500 -0.054 0.000 0.713 157 K HN 0.289 nan 8.250 nan 0.000 0.442 158 Q N 0.331 120.066 119.800 -0.109 0.000 2.049 158 Q HA -0.141 4.199 4.340 -0.001 0.000 0.198 158 Q C 2.146 178.079 176.000 -0.112 0.000 0.971 158 Q CA 0.976 56.727 55.803 -0.088 0.000 0.833 158 Q CB -0.113 28.586 28.738 -0.066 0.000 0.896 158 Q HN 0.163 nan 8.270 nan 0.000 0.434 159 L N 1.570 122.692 121.223 -0.168 0.000 2.013 159 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 159 L C 1.960 178.764 176.870 -0.111 0.000 1.073 159 L CA 1.888 56.635 54.840 -0.155 0.000 0.753 159 L CB -0.346 41.593 42.059 -0.200 0.000 0.890 159 L HN 0.041 nan 8.230 nan 0.000 0.432 160 K N -0.309 120.019 120.400 -0.121 0.000 2.089 160 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 160 K C 1.926 178.493 176.600 -0.055 0.000 1.048 160 K CA 1.951 58.192 56.287 -0.077 0.000 0.926 160 K CB -0.397 32.056 32.500 -0.079 0.000 0.714 160 K HN 0.550 nan 8.250 nan 0.000 0.448 161 E N 0.128 120.293 120.200 -0.058 0.000 2.107 161 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 161 E C 1.738 178.311 176.600 -0.046 0.000 0.982 161 E CA 0.557 56.929 56.400 -0.045 0.000 0.809 161 E CB -0.503 29.172 29.700 -0.042 0.000 0.756 161 E HN 0.305 nan 8.360 nan 0.000 0.459 177 S N 3.661 119.376 115.700 0.025 0.000 2.558 177 S HA 0.461 4.930 4.470 -0.001 0.000 0.293 177 S C -0.075 174.589 174.600 0.106 0.000 1.292 177 S CA 0.201 58.462 58.200 0.101 0.000 1.063 177 S CB 0.912 64.264 63.200 0.253 0.000 0.831 177 S HN 0.880 nan 8.310 nan 0.000 0.499 178 P HA 0.113 nan 4.420 nan 0.000 0.229 178 P C -0.074 177.351 177.300 0.208 0.000 1.160 178 P CA 0.446 63.590 63.100 0.075 0.000 0.777 178 P CB 0.046 31.655 31.700 -0.151 0.000 0.814 179 L N 0.709 122.053 121.223 0.202 0.000 2.350 179 L HA 0.257 4.596 4.340 -0.001 0.000 0.275 179 L C 0.637 177.484 176.870 -0.038 0.000 1.099 179 L CA -0.632 54.217 54.840 0.016 0.000 0.808 179 L CB 0.438 42.324 42.059 -0.288 0.000 1.149 179 L HN -0.200 nan 8.230 nan 0.000 0.442 180 D N 1.745 122.092 120.400 -0.088 0.000 2.422 180 D HA 0.050 4.689 4.640 -0.001 0.000 0.227 180 D C 0.350 176.612 176.300 -0.063 0.000 1.190 180 D CA -0.214 53.781 54.000 -0.009 0.000 0.905 180 D CB 0.464 41.267 40.800 0.005 0.000 1.034 180 D HN 0.296 nan 8.370 nan 0.000 0.507 181 W N 3.014 124.314 121.300 0.001 0.000 2.825 181 W HA 0.052 4.711 4.660 -0.002 0.000 0.243 181 W C 1.995 178.518 176.519 0.007 0.000 1.293 181 W CA -0.045 57.298 57.345 -0.002 0.000 1.403 181 W CB 0.154 29.592 29.460 -0.036 0.000 1.134 181 W HN 0.360 nan 8.180 nan 0.000 0.666 182 K N 0.133 120.629 120.400 0.161 0.000 2.148 182 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 182 K C 0.655 177.293 176.600 0.063 0.000 1.050 182 K CA 0.739 57.082 56.287 0.094 0.000 0.942 182 K CB -0.186 32.352 32.500 0.063 0.000 0.724 182 K HN 0.116 nan 8.250 nan 0.000 0.446 183 Q N 0.622 120.447 119.800 0.042 0.000 2.297 183 Q HA 0.013 4.352 4.340 -0.001 0.000 0.267 183 Q C 0.943 176.969 176.000 0.043 0.000 1.006 183 Q CA -0.130 55.686 55.803 0.023 0.000 0.896 183 Q CB 1.583 30.317 28.738 -0.006 0.000 1.186 183 Q HN 0.015 nan 8.270 nan 0.000 0.392 184 S N 3.384 119.113 115.700 0.049 0.000 2.370 184 S HA -0.252 4.218 4.470 -0.001 0.000 0.226 184 S C 1.375 176.034 174.600 0.099 0.000 1.033 184 S CA 2.000 60.244 58.200 0.075 0.000 1.011 184 S CB 0.022 63.252 63.200 0.050 0.000 0.852 184 S HN 0.783 nan 8.310 nan 0.000 0.457 185 E N 0.418 120.651 120.200 0.054 0.000 2.118 185 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 185 E C 1.956 178.577 176.600 0.034 0.000 0.992 185 E CA 1.533 57.958 56.400 0.042 0.000 0.804 185 E CB -0.653 29.055 29.700 0.013 0.000 0.741 185 E HN 0.409 nan 8.360 nan 0.000 0.458 186 V N 0.974 120.877 119.914 -0.019 0.000 2.219 186 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 186 V C 2.274 178.319 176.094 -0.082 0.000 1.053 186 V CA 2.302 64.515 62.300 -0.145 0.000 1.009 186 V CB -0.864 30.743 31.823 -0.360 0.000 0.636 186 V HN 0.346 nan 8.190 nan 0.000 0.445 187 Y N 1.438 121.700 120.300 -0.064 0.000 2.081 187 Y HA -0.331 4.218 4.550 -0.001 0.000 0.280 187 Y C 2.424 178.451 175.900 0.213 0.000 1.163 187 Y CA 2.342 60.539 58.100 0.162 0.000 1.135 187 Y CB -0.470 38.125 38.460 0.226 0.000 0.970 187 Y HN 0.366 nan 8.280 nan 0.000 0.498 188 D N -0.350 120.217 120.400 0.279 0.000 2.123 188 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 188 D C 2.249 178.602 176.300 0.089 0.000 0.992 188 D CA 1.717 55.828 54.000 0.186 0.000 0.833 188 D CB -0.273 40.617 40.800 0.149 0.000 0.954 188 D HN 0.449 nan 8.370 nan 0.000 0.455 189 R N -0.790 119.765 120.500 0.092 0.000 2.093 189 R HA 0.015 4.354 4.340 -0.001 0.000 0.224 189 R C 2.227 178.664 176.300 0.228 0.000 1.101 189 R CA 0.266 56.431 56.100 0.109 0.000 0.979 189 R CB -0.409 29.980 30.300 0.148 0.000 0.877 189 R HN 0.133 nan 8.270 nan 0.000 0.441 190 F N 1.722 121.709 119.950 0.061 0.000 2.126 190 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 190 F C 2.179 178.079 175.800 0.167 0.000 1.096 190 F CA 1.732 59.809 58.000 0.129 0.000 1.255 190 F CB -0.132 38.892 39.000 0.042 0.000 0.997 190 F HN -0.173 nan 8.300 nan 0.000 0.479 191 V N -2.318 117.696 119.914 0.167 0.000 2.591 191 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 191 V C 2.331 178.500 176.094 0.125 0.000 1.053 191 V CA 2.005 64.354 62.300 0.081 0.000 1.068 191 V CB -1.424 30.328 31.823 -0.118 0.000 0.689 191 V HN 0.476 nan 8.190 nan 0.000 0.462 192 H N 0.215 119.255 119.070 -0.051 0.000 2.293 192 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 192 H C 2.025 177.206 175.328 -0.246 0.000 1.082 192 H CA 2.668 58.603 56.048 -0.188 0.000 1.308 192 H CB -0.456 29.104 29.762 -0.337 0.000 1.375 192 H HN 0.453 nan 8.280 nan 0.000 0.495 193 Y N -0.069 120.169 120.300 -0.103 0.000 2.263 193 Y HA 0.031 4.580 4.550 -0.001 0.000 0.292 193 Y C 2.902 178.664 175.900 -0.229 0.000 1.130 193 Y CA 1.097 59.079 58.100 -0.196 0.000 1.179 193 Y CB -0.835 37.571 38.460 -0.089 0.000 0.998 193 Y HN 0.402 nan 8.280 nan 0.000 0.532 194 G N -0.223 108.519 108.800 -0.096 0.000 2.469 194 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.220 194 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.220 194 G C 1.578 176.259 174.900 -0.364 0.000 1.136 194 G CA 1.222 46.167 45.100 -0.258 0.000 0.759 194 G HN 0.468 nan 8.290 nan 0.000 0.562 195 E N -0.019 120.030 120.200 -0.252 0.000 2.085 195 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 195 E C 2.470 178.845 176.600 -0.375 0.000 0.994 195 E CA 1.063 57.205 56.400 -0.430 0.000 0.801 195 E CB -0.151 29.340 29.700 -0.349 0.000 0.743 195 E HN 0.459 nan 8.360 nan 0.000 0.453 196 R N -0.116 120.214 120.500 -0.283 0.000 2.066 196 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 196 R C 2.275 178.491 176.300 -0.140 0.000 1.131 196 R CA 1.395 57.380 56.100 -0.192 0.000 0.955 196 R CB -0.186 30.032 30.300 -0.137 0.000 0.851 196 R HN 0.116 nan 8.270 nan 0.000 0.432 197 V N 1.352 121.190 119.914 -0.127 0.000 2.287 197 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 197 V C 2.278 178.256 176.094 -0.193 0.000 1.053 197 V CA 1.572 63.829 62.300 -0.073 0.000 1.027 197 V CB -0.440 31.374 31.823 -0.015 0.000 0.646 197 V HN 0.262 nan 8.190 nan 0.000 0.447 198 L N -0.258 120.671 121.223 -0.491 0.000 2.056 198 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 198 L C 2.562 179.230 176.870 -0.338 0.000 1.078 198 L CA 1.871 56.282 54.840 -0.714 0.000 0.749 198 L CB -0.957 40.478 42.059 -1.040 0.000 0.901 198 L HN 0.300 nan 8.230 nan 0.000 0.433 199 R N 0.188 120.508 120.500 -0.300 0.000 2.091 199 R HA -0.135 4.205 4.340 -0.001 0.000 0.238 199 R C 2.263 178.504 176.300 -0.098 0.000 1.136 199 R CA 1.630 57.611 56.100 -0.198 0.000 0.959 199 R CB -0.266 29.914 30.300 -0.201 0.000 0.856 199 R HN 0.271 nan 8.270 nan 0.000 0.437 200 R N -0.991 119.475 120.500 -0.056 0.000 2.193 200 R HA 0.029 4.369 4.340 -0.001 0.000 0.213 200 R C 1.196 177.538 176.300 0.070 0.000 1.055 200 R CA 1.534 57.639 56.100 0.010 0.000 0.995 200 R CB 0.152 30.471 30.300 0.032 0.000 0.893 200 R HN 0.482 nan 8.270 nan 0.000 0.459 201 T N -3.799 110.833 114.554 0.130 0.000 3.040 201 T HA 0.142 4.491 4.350 -0.001 0.000 0.266 201 T C 0.519 175.327 174.700 0.181 0.000 1.005 201 T CA -0.371 61.868 62.100 0.232 0.000 0.906 201 T CB 0.651 69.806 68.868 0.478 0.000 1.082 201 T HN -0.145 nan 8.240 nan 0.000 0.531 202 S N 2.096 117.880 115.700 0.141 0.000 2.416 202 S HA 0.527 4.996 4.470 -0.001 0.000 0.287 202 S C -0.264 174.232 174.600 -0.172 0.000 1.139 202 S CA -0.729 57.479 58.200 0.014 0.000 1.058 202 S CB -0.014 63.199 63.200 0.022 0.000 0.967 202 S HN 0.301 nan 8.310 nan 0.000 0.495 203 R N 2.951 123.239 120.500 -0.353 0.000 2.888 203 R HA 0.318 4.657 4.340 -0.001 0.000 0.266 203 R C 0.198 176.161 176.300 -0.561 0.000 1.020 203 R CA -0.814 54.965 56.100 -0.536 0.000 0.963 203 R CB 0.668 30.337 30.300 -1.050 0.000 1.197 203 R HN 0.498 nan 8.270 nan 0.000 0.481 204 D N 0.655 120.787 120.400 -0.446 0.000 2.144 204 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 204 D C 1.586 177.731 176.300 -0.259 0.000 0.984 204 D CA 1.731 55.572 54.000 -0.265 0.000 0.834 204 D CB 0.022 40.754 40.800 -0.114 0.000 0.955 204 D HN 0.572 nan 8.370 nan 0.000 0.465 205 Y N -0.981 119.238 120.300 -0.136 0.000 2.511 205 Y HA 0.568 5.117 4.550 -0.001 0.000 0.279 205 Y C 0.360 176.133 175.900 -0.211 0.000 1.157 205 Y CA -0.181 57.821 58.100 -0.164 0.000 1.300 205 Y CB 0.051 38.425 38.460 -0.144 0.000 1.052 205 Y HN -0.100 nan 8.280 nan 0.000 0.529 206 A N 0.832 123.345 122.820 -0.510 0.000 3.124 206 A HA 0.499 4.818 4.320 -0.001 0.000 0.295 206 A C -3.145 174.140 177.584 -0.499 0.000 1.199 206 A CA -1.297 50.503 52.037 -0.395 0.000 0.845 206 A CB 0.276 19.146 19.000 -0.217 0.000 1.381 206 A HN 0.021 nan 8.150 nan 0.000 0.537 207 P HA 0.281 nan 4.420 nan 0.000 0.274 207 P C -0.562 176.302 177.300 -0.726 0.000 1.237 207 P CA -0.030 62.705 63.100 -0.609 0.000 0.793 207 P CB 0.467 31.701 31.700 -0.778 0.000 0.977 208 W N 1.177 122.151 121.300 -0.544 0.000 2.365 208 W HA 0.343 5.003 4.660 -0.001 0.000 0.316 208 W C -0.424 175.775 176.519 -0.534 0.000 1.164 208 W CA 0.277 57.367 57.345 -0.425 0.000 1.204 208 W CB 0.606 29.901 29.460 -0.274 0.000 1.213 208 W HN 0.319 nan 8.180 nan 0.000 0.539 209 Y N 2.602 122.997 120.300 0.158 0.000 2.328 209 Y HA 0.418 4.968 4.550 -0.001 0.000 0.333 209 Y C -0.060 176.013 175.900 0.289 0.000 0.958 209 Y CA -1.185 57.000 58.100 0.142 0.000 1.167 209 Y CB 0.826 39.317 38.460 0.052 0.000 1.151 209 Y HN -0.070 nan 8.280 nan 0.000 0.470 210 V N 5.423 125.540 119.914 0.338 0.000 2.368 210 V HA 0.300 4.420 4.120 -0.001 0.000 0.266 210 V C -0.238 176.028 176.094 0.287 0.000 1.045 210 V CA -0.673 61.835 62.300 0.347 0.000 0.899 210 V CB 0.709 32.656 31.823 0.206 0.000 1.006 210 V HN 0.498 nan 8.190 nan 0.000 0.470 211 V N 4.556 124.619 119.914 0.248 0.000 2.378 211 V HA 0.318 4.438 4.120 -0.001 0.000 0.288 211 V C 0.279 176.517 176.094 0.240 0.000 1.016 211 V CA -0.772 61.606 62.300 0.131 0.000 0.840 211 V CB 1.610 33.330 31.823 -0.172 0.000 0.994 211 V HN 0.942 nan 8.190 nan 0.000 0.431 212 E N 3.146 123.546 120.200 0.335 0.000 2.417 212 E HA 0.190 4.540 4.350 -0.001 0.000 0.261 212 E C 1.087 177.885 176.600 0.330 0.000 1.000 212 E CA 0.411 57.019 56.400 0.347 0.000 0.919 212 E CB 0.951 30.828 29.700 0.295 0.000 0.955 212 E HN 0.876 nan 8.360 nan 0.000 0.455 213 G N 3.121 112.080 108.800 0.265 0.000 3.233 213 G HA2 0.129 4.089 3.960 -0.001 0.000 0.234 213 G HA3 0.129 4.089 3.960 -0.001 0.000 0.234 213 G C 0.993 175.981 174.900 0.147 0.000 1.137 213 G CA 0.479 45.722 45.100 0.238 0.000 0.763 213 G HN 0.581 nan 8.290 nan 0.000 0.549 214 A N 0.352 123.246 122.820 0.123 0.000 1.929 214 A HA 0.121 4.441 4.320 -0.001 0.000 0.216 214 A C 0.950 178.570 177.584 0.059 0.000 1.176 214 A CA 0.912 52.986 52.037 0.062 0.000 0.628 214 A CB -0.029 18.997 19.000 0.043 0.000 0.816 214 A HN 0.317 nan 8.150 nan 0.000 0.444 215 D N -0.883 119.578 120.400 0.102 0.000 2.329 215 D HA 0.355 4.995 4.640 -0.001 0.000 0.232 215 D C 0.863 177.226 176.300 0.105 0.000 1.088 215 D CA -0.240 53.815 54.000 0.092 0.000 0.835 215 D CB 0.834 41.696 40.800 0.103 0.000 1.078 215 D HN 0.311 nan 8.370 nan 0.000 0.495 216 E N 2.391 122.602 120.200 0.019 0.000 2.058 216 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 216 E C 1.674 178.237 176.600 -0.060 0.000 0.997 216 E CA 1.076 57.464 56.400 -0.020 0.000 0.801 216 E CB 0.226 29.880 29.700 -0.077 0.000 0.746 216 E HN 0.478 nan 8.360 nan 0.000 0.450 217 R N -0.200 120.186 120.500 -0.190 0.000 2.070 217 R HA -0.183 4.156 4.340 -0.001 0.000 0.233 217 R C 2.428 178.761 176.300 0.054 0.000 1.137 217 R CA 1.640 57.502 56.100 -0.398 0.000 0.945 217 R CB -0.591 29.383 30.300 -0.543 0.000 0.845 217 R HN 0.276 nan 8.270 nan 0.000 0.430 218 Y N 2.584 122.895 120.300 0.019 0.000 2.128 218 Y HA -0.290 4.259 4.550 -0.001 0.000 0.284 218 Y C 2.574 178.526 175.900 0.088 0.000 1.154 218 Y CA 2.055 60.208 58.100 0.087 0.000 1.149 218 Y CB -0.175 38.339 38.460 0.090 0.000 0.976 218 Y HN 0.000 nan 8.280 nan 0.000 0.505 219 R N 0.431 120.982 120.500 0.086 0.000 2.075 219 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 219 R C 2.275 178.550 176.300 -0.043 0.000 1.126 219 R CA 1.432 57.531 56.100 -0.003 0.000 0.963 219 R CB -1.035 29.380 30.300 0.193 0.000 0.858 219 R HN 0.319 nan 8.270 nan 0.000 0.435 220 A N 1.668 124.530 122.820 0.069 0.000 1.873 220 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 220 A C 2.182 179.918 177.584 0.253 0.000 1.186 220 A CA 0.986 53.091 52.037 0.113 0.000 0.616 220 A CB -0.531 18.559 19.000 0.150 0.000 0.823 220 A HN 0.299 nan 8.150 nan 0.000 0.442 221 L N -0.021 121.402 121.223 0.332 0.000 2.042 221 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 221 L C 2.570 179.426 176.870 -0.024 0.000 1.076 221 L CA 2.649 57.611 54.840 0.203 0.000 0.749 221 L CB -0.987 41.198 42.059 0.209 0.000 0.893 221 L HN 0.412 nan 8.230 nan 0.000 0.432 222 T N -1.437 112.992 114.554 -0.209 0.000 2.708 222 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 222 T C 1.973 176.533 174.700 -0.234 0.000 1.037 222 T CA 1.677 63.585 62.100 -0.320 0.000 1.146 222 T CB -0.398 68.062 68.868 -0.679 0.000 0.865 222 T HN 0.168 nan 8.240 nan 0.000 0.435 223 V N 1.411 121.146 119.914 -0.298 0.000 2.287 223 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 223 V C 2.871 178.786 176.094 -0.299 0.000 1.053 223 V CA 2.078 64.081 62.300 -0.496 0.000 1.027 223 V CB -1.376 30.017 31.823 -0.716 0.000 0.646 223 V HN 0.617 nan 8.190 nan 0.000 0.447 224 G N -0.521 108.226 108.800 -0.088 0.000 2.418 224 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 224 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 224 G C 1.752 176.618 174.900 -0.055 0.000 1.158 224 G CA 0.712 45.828 45.100 0.027 0.000 0.771 224 G HN 0.433 nan 8.290 nan 0.000 0.545 225 R N -0.208 120.249 120.500 -0.072 0.000 2.081 225 R HA 0.052 4.391 4.340 -0.001 0.000 0.235 225 R C 2.585 178.846 176.300 -0.064 0.000 1.131 225 R CA 1.122 57.179 56.100 -0.072 0.000 0.960 225 R CB -0.384 29.874 30.300 -0.070 0.000 0.856 225 R HN 0.378 nan 8.270 nan 0.000 0.436 226 I N 0.805 121.321 120.570 -0.091 0.000 2.179 226 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 226 I C 2.260 178.353 176.117 -0.039 0.000 1.088 226 I CA 1.305 62.546 61.300 -0.098 0.000 1.357 226 I CB -0.258 37.620 38.000 -0.204 0.000 1.051 226 I HN 0.152 nan 8.210 nan 0.000 0.409 227 L N -0.169 120.940 121.223 -0.189 0.000 2.012 227 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 227 L C 2.615 179.438 176.870 -0.079 0.000 1.073 227 L CA 1.222 55.810 54.840 -0.419 0.000 0.748 227 L CB -0.579 41.234 42.059 -0.410 0.000 0.891 227 L HN 0.290 nan 8.230 nan 0.000 0.431 228 L N 0.121 121.320 121.223 -0.039 0.000 2.012 228 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 228 L C 2.498 179.403 176.870 0.059 0.000 1.073 228 L CA 1.898 56.745 54.840 0.011 0.000 0.748 228 L CB -0.507 41.539 42.059 -0.021 0.000 0.891 228 L HN 0.256 nan 8.230 nan 0.000 0.431 229 E N -1.020 119.214 120.200 0.056 0.000 2.058 229 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 229 E C 2.072 178.744 176.600 0.120 0.000 0.997 229 E CA 1.234 57.676 56.400 0.071 0.000 0.801 229 E CB -0.517 29.215 29.700 0.053 0.000 0.746 229 E HN 0.622 nan 8.360 nan 0.000 0.450 230 G N 1.011 109.946 108.800 0.224 0.000 2.418 230 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 230 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 230 G C 1.483 176.536 174.900 0.255 0.000 1.158 230 G CA 0.749 46.014 45.100 0.274 0.000 0.771 230 G HN 0.265 nan 8.290 nan 0.000 0.545 231 L N 0.392 121.813 121.223 0.330 0.000 2.072 231 L HA 0.050 4.389 4.340 -0.001 0.000 0.205 231 L C 2.951 179.933 176.870 0.187 0.000 1.079 231 L CA 1.706 56.713 54.840 0.278 0.000 0.752 231 L CB -0.699 41.508 42.059 0.246 0.000 0.906 231 L HN 0.300 nan 8.230 nan 0.000 0.436 232 Q N -0.845 119.033 119.800 0.129 0.000 2.061 232 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 232 Q C 2.238 178.283 176.000 0.074 0.000 0.984 232 Q CA 1.750 57.607 55.803 0.091 0.000 0.846 232 Q CB -0.392 28.382 28.738 0.061 0.000 0.902 232 Q HN 0.663 nan 8.270 nan 0.000 0.421 233 A N 1.199 124.053 122.820 0.058 0.000 1.883 233 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 233 A C 2.316 179.895 177.584 -0.009 0.000 1.186 233 A CA 1.792 53.840 52.037 0.019 0.000 0.624 233 A CB -0.866 18.137 19.000 0.005 0.000 0.822 233 A HN 0.416 nan 8.150 nan 0.000 0.444 234 A N -0.410 122.395 122.820 -0.026 0.000 1.898 234 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 234 A C 2.128 179.702 177.584 -0.016 0.000 1.181 234 A CA 1.442 53.386 52.037 -0.154 0.000 0.620 234 A CB -0.615 18.184 19.000 -0.335 0.000 0.819 234 A HN 0.473 nan 8.150 nan 0.000 0.442 235 L N -0.816 120.510 121.223 0.172 0.000 2.191 235 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 235 L C 2.896 179.840 176.870 0.124 0.000 1.103 235 L CA 0.891 55.871 54.840 0.233 0.000 0.769 235 L CB -0.400 41.770 42.059 0.185 0.000 0.908 235 L HN 0.428 nan 8.230 nan 0.000 0.438 236 A N -0.390 122.470 122.820 0.067 0.000 2.016 236 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 236 A C 1.556 179.152 177.584 0.021 0.000 1.162 236 A CA 1.024 53.084 52.037 0.039 0.000 0.662 236 A CB -0.758 18.258 19.000 0.026 0.000 0.812 236 A HN 0.463 nan 8.150 nan 0.000 0.450 256 N N 1.620 120.280 118.700 -0.067 0.000 2.383 256 N HA 0.016 4.755 4.740 -0.001 0.000 0.192 256 N C 1.465 176.915 175.510 -0.099 0.000 1.141 256 N CA 0.217 53.213 53.050 -0.090 0.000 0.851 256 N CB 0.294 38.709 38.487 -0.120 0.000 0.976 256 N HN 0.545 nan 8.380 nan 0.000 0.465 257 R N -0.879 119.575 120.500 -0.076 0.000 2.299 257 R HA 0.133 4.473 4.340 -0.001 0.000 0.197 257 R C 1.770 178.044 176.300 -0.044 0.000 0.971 257 R CA 0.809 56.868 56.100 -0.069 0.000 1.030 257 R CB -0.467 29.808 30.300 -0.042 0.000 0.932 257 R HN -0.129 nan 8.270 nan 0.000 0.477 258 G N 1.657 110.434 108.800 -0.038 0.000 2.471 258 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.219 258 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.219 258 G C 1.402 176.287 174.900 -0.025 0.000 1.125 258 G CA 0.290 45.375 45.100 -0.024 0.000 0.775 258 G HN 0.208 nan 8.290 nan 0.000 0.548 259 L N -0.466 120.729 121.223 -0.047 0.000 2.141 259 L HA 0.082 4.421 4.340 -0.001 0.000 0.209 259 L C 2.668 179.517 176.870 -0.036 0.000 1.094 259 L CA 0.567 55.378 54.840 -0.048 0.000 0.763 259 L CB -0.259 41.748 42.059 -0.086 0.000 0.908 259 L HN 0.181 nan 8.230 nan 0.000 0.437 260 L N -1.147 120.047 121.223 -0.047 0.000 2.253 260 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 260 L C 1.945 178.834 176.870 0.031 0.000 1.078 260 L CA 0.383 55.216 54.840 -0.012 0.000 0.805 260 L CB -0.363 41.665 42.059 -0.051 0.000 0.963 260 L HN 0.165 nan 8.230 nan 0.000 0.459 261 D N -0.017 120.395 120.400 0.020 0.000 2.219 261 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 261 D C 2.214 178.530 176.300 0.026 0.000 0.970 261 D CA 1.559 55.579 54.000 0.032 0.000 0.851 261 D CB 0.129 40.942 40.800 0.022 0.000 0.943 261 D HN 0.289 nan 8.370 nan 0.000 0.488 262 S N -0.353 115.358 115.700 0.018 0.000 2.558 262 S HA 0.044 4.514 4.470 -0.001 0.000 0.217 262 S C 1.031 175.647 174.600 0.026 0.000 0.975 262 S CA -0.313 57.898 58.200 0.018 0.000 0.912 262 S CB -0.218 62.988 63.200 0.011 0.000 0.776 262 S HN 0.081 nan 8.310 nan 0.000 0.526 263 L N 2.301 123.547 121.223 0.039 0.000 2.483 263 L HA 0.236 4.575 4.340 -0.001 0.000 0.276 263 L C 0.291 177.178 176.870 0.029 0.000 1.213 263 L CA -0.167 54.702 54.840 0.048 0.000 0.843 263 L CB 0.221 42.325 42.059 0.075 0.000 1.107 263 L HN 0.186 nan 8.230 nan 0.000 0.487 264 D N 3.264 123.672 120.400 0.013 0.000 2.479 264 D HA 0.177 4.816 4.640 -0.001 0.000 0.218 264 D C 0.616 176.883 176.300 -0.054 0.000 1.131 264 D CA -0.110 53.879 54.000 -0.018 0.000 0.916 264 D CB 0.667 41.452 40.800 -0.025 0.000 1.022 264 D HN 0.363 nan 8.370 nan 0.000 0.515 265 L N 2.305 123.508 121.223 -0.033 0.000 2.599 265 L HA 0.201 4.541 4.340 -0.001 0.000 0.230 265 L C 2.094 178.918 176.870 -0.076 0.000 1.141 265 L CA 0.141 54.953 54.840 -0.047 0.000 0.877 265 L CB 0.249 42.308 42.059 0.000 0.000 1.009 265 L HN 0.397 nan 8.230 nan 0.000 0.447 266 G N -0.714 108.043 108.800 -0.071 0.000 2.920 266 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.208 266 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.208 266 G C 0.647 175.528 174.900 -0.032 0.000 1.159 266 G CA -0.266 44.808 45.100 -0.043 0.000 0.784 266 G HN 0.343 nan 8.290 nan 0.000 0.535 267 Q N -0.297 119.378 119.800 -0.209 0.000 2.340 267 Q HA 0.519 4.858 4.340 -0.001 0.000 0.249 267 Q C -0.680 175.129 176.000 -0.319 0.000 0.957 267 Q CA -0.319 55.245 55.803 -0.398 0.000 0.882 267 Q CB 1.008 29.188 28.738 -0.929 0.000 1.235 267 Q HN 0.597 nan 8.270 nan 0.000 0.439 268 Y N -1.788 118.337 120.300 -0.291 0.000 2.725 268 Y HA 0.673 5.223 4.550 -0.001 0.000 0.333 268 Y C -2.034 173.956 175.900 0.150 0.000 1.242 268 Y CA -1.376 56.701 58.100 -0.039 0.000 1.059 268 Y CB 1.207 39.638 38.460 -0.048 0.000 1.306 268 Y HN 0.431 nan 8.280 nan 0.000 0.454 269 L N 2.662 124.052 121.223 0.278 0.000 2.385 269 L HA 0.395 4.734 4.340 -0.001 0.000 0.273 269 L C -1.044 175.973 176.870 0.245 0.000 0.990 269 L CA -0.967 53.986 54.840 0.187 0.000 0.821 269 L CB 1.778 43.980 42.059 0.237 0.000 1.279 269 L HN 0.700 nan 8.230 nan 0.000 0.412 270 D N 2.560 123.073 120.400 0.189 0.000 2.400 270 D HA 0.017 4.656 4.640 -0.001 0.000 0.238 270 D C 0.975 177.374 176.300 0.165 0.000 1.157 270 D CA 0.075 54.186 54.000 0.186 0.000 0.889 270 D CB 1.232 42.113 40.800 0.135 0.000 1.199 270 D HN 0.421 nan 8.370 nan 0.000 0.436 271 K N 1.092 121.572 120.400 0.132 0.000 2.074 271 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 271 K C 1.130 177.834 176.600 0.173 0.000 1.048 271 K CA 1.232 57.606 56.287 0.145 0.000 0.926 271 K CB 0.074 32.630 32.500 0.094 0.000 0.713 271 K HN 0.456 nan 8.250 nan 0.000 0.444 272 D N 0.491 120.961 120.400 0.115 0.000 2.123 272 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 272 D C 1.992 178.337 176.300 0.076 0.000 0.976 272 D CA 1.112 55.162 54.000 0.083 0.000 0.831 272 D CB 0.025 40.858 40.800 0.055 0.000 0.974 272 D HN 0.212 nan 8.370 nan 0.000 0.469 273 A N 0.715 123.588 122.820 0.088 0.000 1.933 273 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 273 A C 2.096 179.735 177.584 0.091 0.000 1.175 273 A CA 1.119 53.197 52.037 0.069 0.000 0.628 273 A CB -0.931 18.107 19.000 0.063 0.000 0.814 273 A HN 0.336 nan 8.150 nan 0.000 0.444 274 Y N 0.943 121.255 120.300 0.019 0.000 2.145 274 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 274 Y C 2.149 178.049 175.900 0.000 0.000 1.145 274 Y CA 2.236 60.344 58.100 0.013 0.000 1.148 274 Y CB -0.150 38.328 38.460 0.031 0.000 0.981 274 Y HN 0.246 nan 8.280 nan 0.000 0.507 275 K N 0.077 120.415 120.400 -0.102 0.000 2.155 275 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 275 K C 1.908 178.391 176.600 -0.195 0.000 1.052 275 K CA 1.562 57.708 56.287 -0.234 0.000 0.948 275 K CB -0.143 32.332 32.500 -0.042 0.000 0.728 275 K HN 0.519 nan 8.250 nan 0.000 0.448 276 E N 1.271 121.407 120.200 -0.107 0.000 2.028 276 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 276 E C 2.233 178.769 176.600 -0.106 0.000 0.988 276 E CA 0.994 57.345 56.400 -0.082 0.000 0.799 276 E CB 0.016 29.691 29.700 -0.041 0.000 0.755 276 E HN 0.313 nan 8.360 nan 0.000 0.447 277 Q N 0.491 120.224 119.800 -0.111 0.000 2.050 277 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 277 Q C 2.382 178.284 176.000 -0.163 0.000 0.980 277 Q CA 0.879 56.617 55.803 -0.109 0.000 0.840 277 Q CB -0.149 28.545 28.738 -0.073 0.000 0.898 277 Q HN 0.156 nan 8.270 nan 0.000 0.424 278 L N 0.816 121.866 121.223 -0.289 0.000 2.012 278 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 278 L C 2.217 178.961 176.870 -0.210 0.000 1.073 278 L CA 2.184 56.824 54.840 -0.333 0.000 0.748 278 L CB -0.743 40.906 42.059 -0.682 0.000 0.891 278 L HN 0.152 nan 8.230 nan 0.000 0.431 279 A N -0.618 122.086 122.820 -0.192 0.000 1.908 279 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 279 A C 2.447 179.978 177.584 -0.089 0.000 1.181 279 A CA 2.061 54.026 52.037 -0.121 0.000 0.627 279 A CB -1.258 17.682 19.000 -0.101 0.000 0.818 279 A HN 0.607 nan 8.150 nan 0.000 0.445 280 A N -0.499 122.269 122.820 -0.087 0.000 1.877 280 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 280 A C 1.958 179.503 177.584 -0.064 0.000 1.186 280 A CA 1.696 53.694 52.037 -0.065 0.000 0.620 280 A CB -0.413 18.551 19.000 -0.059 0.000 0.822 280 A HN 0.474 nan 8.150 nan 0.000 0.443 281 E N -0.026 120.127 120.200 -0.077 0.000 2.107 281 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 281 E C 2.174 178.738 176.600 -0.060 0.000 0.982 281 E CA 1.113 57.472 56.400 -0.069 0.000 0.809 281 E CB -0.424 29.231 29.700 -0.075 0.000 0.756 281 E HN 0.778 nan 8.360 nan 0.000 0.459 282 Q N 0.512 120.273 119.800 -0.064 0.000 2.050 282 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 282 Q C 2.210 178.187 176.000 -0.038 0.000 0.980 282 Q CA 1.573 57.347 55.803 -0.048 0.000 0.840 282 Q CB -0.227 28.479 28.738 -0.054 0.000 0.898 282 Q HN 0.229 nan 8.270 nan 0.000 0.424 283 A N 1.197 123.992 122.820 -0.042 0.000 1.933 283 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 283 A C 2.032 179.595 177.584 -0.034 0.000 1.175 283 A CA 1.543 53.560 52.037 -0.033 0.000 0.628 283 A CB -0.491 18.490 19.000 -0.033 0.000 0.814 283 A HN 0.233 nan 8.150 nan 0.000 0.444 284 R N -0.904 119.571 120.500 -0.041 0.000 2.066 284 R HA -0.099 4.241 4.340 -0.001 0.000 0.232 284 R C 2.083 178.349 176.300 -0.056 0.000 1.131 284 R CA 1.582 57.656 56.100 -0.043 0.000 0.955 284 R CB -0.396 29.875 30.300 -0.048 0.000 0.851 284 R HN 0.439 nan 8.270 nan 0.000 0.432 285 L N 0.808 121.994 121.223 -0.062 0.000 2.017 285 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 285 L C 2.271 179.091 176.870 -0.084 0.000 1.073 285 L CA 2.220 57.010 54.840 -0.084 0.000 0.745 285 L CB -0.748 41.277 42.059 -0.057 0.000 0.894 285 L HN 0.244 nan 8.230 nan 0.000 0.432 286 A N -0.568 122.224 122.820 -0.046 0.000 1.940 286 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 286 A C 2.313 179.870 177.584 -0.045 0.000 1.176 286 A CA 1.714 53.731 52.037 -0.034 0.000 0.631 286 A CB -1.574 17.418 19.000 -0.013 0.000 0.814 286 A HN 0.558 nan 8.150 nan 0.000 0.446 287 G N -0.631 108.147 108.800 -0.037 0.000 2.403 287 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.216 287 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.216 287 G C 1.528 176.419 174.900 -0.014 0.000 1.154 287 G CA 0.830 45.918 45.100 -0.020 0.000 0.784 287 G HN 0.424 nan 8.290 nan 0.000 0.538 288 L N 0.530 121.730 121.223 -0.038 0.000 2.093 288 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 288 L C 2.643 179.459 176.870 -0.090 0.000 1.085 288 L CA 0.333 55.170 54.840 -0.006 0.000 0.755 288 L CB -0.210 41.789 42.059 -0.100 0.000 0.904 288 L HN 0.106 nan 8.230 nan 0.000 0.435 289 I N -0.132 120.268 120.570 -0.283 0.000 2.394 289 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 289 I C 2.590 178.586 176.117 -0.202 0.000 1.136 289 I CA 1.325 62.295 61.300 -0.550 0.000 1.425 289 I CB -0.941 36.799 38.000 -0.433 0.000 1.079 289 I HN 0.371 nan 8.210 nan 0.000 0.425 290 R N 0.897 121.359 120.500 -0.064 0.000 2.246 290 R HA -0.043 4.297 4.340 -0.001 0.000 0.199 290 R C 0.762 177.086 176.300 0.040 0.000 0.984 290 R CA 0.055 56.160 56.100 0.008 0.000 1.015 290 R CB 0.052 30.352 30.300 0.001 0.000 0.930 290 R HN 0.208 nan 8.270 nan 0.000 0.475 291 D N 2.031 122.461 120.400 0.050 0.000 2.488 291 D HA -0.087 4.552 4.640 -0.001 0.000 0.238 291 D C 0.617 176.938 176.300 0.035 0.000 1.138 291 D CA 0.334 54.354 54.000 0.033 0.000 0.873 291 D CB 1.148 41.979 40.800 0.052 0.000 1.183 291 D HN 0.333 nan 8.370 nan 0.000 0.458 292 K N 3.446 123.836 120.400 -0.017 0.000 2.218 292 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 292 K C 1.593 178.166 176.600 -0.045 0.000 1.046 292 K CA 1.051 57.328 56.287 -0.017 0.000 0.933 292 K CB 0.001 32.478 32.500 -0.038 0.000 0.728 292 K HN 0.315 nan 8.250 nan 0.000 0.454 293 R N -0.425 119.968 120.500 -0.178 0.000 2.189 293 R HA -0.025 4.314 4.340 -0.001 0.000 0.218 293 R C 1.828 178.157 176.300 0.049 0.000 1.074 293 R CA 0.899 56.827 56.100 -0.287 0.000 0.991 293 R CB -0.313 29.441 30.300 -0.909 0.000 0.883 293 R HN 0.195 nan 8.270 nan 0.000 0.457 294 F N 1.855 121.837 119.950 0.054 0.000 2.365 294 F HA -0.086 4.440 4.527 -0.001 0.000 0.300 294 F C 1.874 177.762 175.800 0.147 0.000 1.090 294 F CA 1.127 59.279 58.000 0.252 0.000 1.408 294 F CB 0.044 39.167 39.000 0.206 0.000 1.060 294 F HN -0.164 nan 8.300 nan 0.000 0.534 295 R N -0.285 120.244 120.500 0.050 0.000 2.159 295 R HA -0.230 4.109 4.340 -0.001 0.000 0.237 295 R C 2.041 178.235 176.300 -0.176 0.000 1.131 295 R CA 1.511 57.573 56.100 -0.064 0.000 0.982 295 R CB -0.520 29.759 30.300 -0.035 0.000 0.868 295 R HN 0.443 nan 8.270 nan 0.000 0.453 296 Q N 0.143 119.802 119.800 -0.235 0.000 2.444 296 Q HA -0.035 4.305 4.340 -0.001 0.000 0.206 296 Q C -0.343 175.250 176.000 -0.678 0.000 0.948 296 Q CA 0.526 56.064 55.803 -0.441 0.000 0.946 296 Q CB 0.367 28.813 28.738 -0.486 0.000 1.027 296 Q HN 0.339 nan 8.270 nan 0.000 0.513 297 H N -1.124 117.757 119.070 -0.316 0.000 2.941 297 H HA 0.487 5.042 4.556 -0.001 0.000 0.344 297 H C -0.750 174.236 175.328 -0.569 0.000 1.235 297 H CA -0.125 55.694 56.048 -0.381 0.000 1.149 297 H CB 1.958 31.531 29.762 -0.315 0.000 1.885 297 H HN 0.212 nan 8.280 nan 0.000 0.558 298 S N 0.356 115.922 115.700 -0.223 0.000 2.705 298 S HA 0.600 5.069 4.470 -0.001 0.000 0.280 298 S C -1.600 173.017 174.600 0.028 0.000 1.174 298 S CA -0.843 57.234 58.200 -0.205 0.000 0.823 298 S CB 2.288 65.479 63.200 -0.015 0.000 1.162 298 S HN 0.323 nan 8.310 nan 0.000 0.487 299 L N 0.992 122.342 121.223 0.212 0.000 2.386 299 L HA 0.822 5.162 4.340 -0.001 0.000 0.271 299 L C -1.601 175.472 176.870 0.338 0.000 0.993 299 L CA -0.557 54.391 54.840 0.180 0.000 0.819 299 L CB 1.954 43.955 42.059 -0.096 0.000 1.294 299 L HN 0.710 nan 8.230 nan 0.000 0.414 300 V N 4.345 124.419 119.914 0.267 0.000 2.444 300 V HA 0.823 4.942 4.120 -0.001 0.000 0.294 300 V C -0.138 176.145 176.094 0.314 0.000 1.022 300 V CA -0.467 62.062 62.300 0.382 0.000 0.850 300 V CB 1.452 33.486 31.823 0.352 0.000 0.992 300 V HN 0.925 nan 8.190 nan 0.000 0.426 301 A N 5.158 128.247 122.820 0.448 0.000 2.273 301 A HA 0.801 5.121 4.320 -0.001 0.000 0.315 301 A C -0.663 177.079 177.584 0.264 0.000 1.256 301 A CA -0.470 51.753 52.037 0.309 0.000 0.851 301 A CB 1.168 20.505 19.000 0.561 0.000 1.172 301 A HN 0.625 nan 8.150 nan 0.000 0.508 302 V N 3.063 122.960 119.914 -0.029 0.000 2.427 302 V HA 0.459 4.578 4.120 -0.001 0.000 0.286 302 V C -0.864 175.151 176.094 -0.133 0.000 1.034 302 V CA -0.049 62.217 62.300 -0.057 0.000 0.893 302 V CB 0.852 32.468 31.823 -0.344 0.000 0.982 302 V HN 0.717 nan 8.190 nan 0.000 0.452 303 F N 3.493 123.523 119.950 0.134 0.000 2.477 303 F HA 0.608 5.134 4.527 -0.001 0.000 0.335 303 F C 0.428 176.299 175.800 0.118 0.000 1.130 303 F CA -0.451 57.643 58.000 0.157 0.000 0.948 303 F CB 1.682 40.730 39.000 0.081 0.000 1.154 303 F HN 0.394 nan 8.300 nan 0.000 0.439 304 E N 1.607 121.980 120.200 0.288 0.000 2.359 304 E HA 0.857 5.206 4.350 -0.001 0.000 0.266 304 E C -0.283 176.140 176.600 -0.294 0.000 0.920 304 E CA -1.000 55.508 56.400 0.180 0.000 0.788 304 E CB 2.555 32.541 29.700 0.476 0.000 1.279 304 E HN 0.782 nan 8.360 nan 0.000 0.438 305 G N 0.788 109.138 108.800 -0.751 0.000 2.313 305 G HA2 0.069 4.029 3.960 -0.001 0.000 0.296 305 G HA3 0.069 4.029 3.960 -0.001 0.000 0.296 305 G C -0.980 173.344 174.900 -0.960 0.000 1.356 305 G CA -0.979 43.103 45.100 -1.695 0.000 0.833 305 G HN 0.305 nan 8.290 nan 0.000 0.552 306 N N 0.755 118.988 118.700 -0.777 0.000 2.344 306 N HA 0.079 4.818 4.740 -0.001 0.000 0.236 306 N C -0.277 175.090 175.510 -0.237 0.000 1.279 306 N CA 0.153 52.977 53.050 -0.377 0.000 0.882 306 N CB 0.383 38.707 38.487 -0.272 0.000 1.110 306 N HN 0.464 nan 8.380 nan 0.000 0.436 307 D N 0.515 120.832 120.400 -0.139 0.000 2.472 307 D HA 0.140 4.779 4.640 -0.001 0.000 0.237 307 D C 0.946 177.295 176.300 0.080 0.000 1.141 307 D CA 0.574 54.580 54.000 0.009 0.000 0.875 307 D CB 0.401 41.285 40.800 0.141 0.000 1.192 307 D HN 0.584 nan 8.370 nan 0.000 0.450 308 A N 1.785 124.668 122.820 0.105 0.000 2.979 308 A HA -0.266 4.054 4.320 -0.001 0.000 0.260 308 A C 1.729 179.300 177.584 -0.021 0.000 1.282 308 A CA 1.486 53.579 52.037 0.094 0.000 0.971 308 A CB -1.898 17.258 19.000 0.261 0.000 1.124 308 A HN 0.707 nan 8.150 nan 0.000 0.826 309 A N -0.935 121.839 122.820 -0.077 0.000 2.121 309 A HA 0.448 4.767 4.320 -0.001 0.000 0.218 309 A C 2.475 180.002 177.584 -0.095 0.000 1.154 309 A CA 1.830 53.796 52.037 -0.118 0.000 0.679 309 A CB -0.695 18.165 19.000 -0.234 0.000 0.795 309 A HN 2.767 nan 8.150 nan 0.000 0.458 310 G N -0.780 107.971 108.800 -0.082 0.000 2.288 310 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.205 310 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.205 310 G C 0.540 175.379 174.900 -0.102 0.000 1.071 310 G CA 0.476 45.530 45.100 -0.077 0.000 0.788 310 G HN 0.459 nan 8.290 nan 0.000 0.491 311 K N -0.253 120.078 120.400 -0.115 0.000 2.057 311 K HA 0.014 4.333 4.320 -0.001 0.000 0.206 311 K C 2.824 179.246 176.600 -0.295 0.000 1.050 311 K CA 1.347 57.530 56.287 -0.173 0.000 0.935 311 K CB -0.248 32.183 32.500 -0.115 0.000 0.715 311 K HN 0.445 nan 8.250 nan 0.000 0.439 312 G N 0.766 109.445 108.800 -0.201 0.000 2.440 312 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 312 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 312 G C 1.540 176.322 174.900 -0.196 0.000 1.154 312 G CA 1.119 46.100 45.100 -0.198 0.000 0.767 312 G HN 0.431 nan 8.290 nan 0.000 0.552 313 G N 0.999 109.713 108.800 -0.142 0.000 2.404 313 G HA2 0.081 4.040 3.960 -0.001 0.000 0.215 313 G HA3 0.081 4.040 3.960 -0.001 0.000 0.215 313 G C 2.081 176.896 174.900 -0.142 0.000 1.174 313 G CA 1.499 46.532 45.100 -0.111 0.000 0.780 313 G HN 0.643 nan 8.290 nan 0.000 0.537 314 A N 0.732 123.446 122.820 -0.176 0.000 1.908 314 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 314 A C 2.402 179.806 177.584 -0.300 0.000 1.181 314 A CA 1.310 53.236 52.037 -0.185 0.000 0.627 314 A CB -0.382 18.541 19.000 -0.128 0.000 0.818 314 A HN 0.380 nan 8.150 nan 0.000 0.445 315 I N -1.347 118.909 120.570 -0.525 0.000 2.226 315 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 315 I C 2.766 178.666 176.117 -0.360 0.000 1.100 315 I CA 1.310 62.244 61.300 -0.609 0.000 1.374 315 I CB -0.264 37.306 38.000 -0.717 0.000 1.057 315 I HN 0.321 nan 8.210 nan 0.000 0.413 316 R N 0.489 120.828 120.500 -0.270 0.000 2.148 316 R HA -0.084 4.255 4.340 -0.001 0.000 0.223 316 R C 2.255 178.468 176.300 -0.144 0.000 1.088 316 R CA 0.717 56.697 56.100 -0.199 0.000 0.985 316 R CB 0.068 30.284 30.300 -0.139 0.000 0.880 316 R HN 0.189 nan 8.270 nan 0.000 0.451 317 R N -0.045 120.387 120.500 -0.113 0.000 2.148 317 R HA -0.030 4.309 4.340 -0.001 0.000 0.227 317 R C 2.084 178.342 176.300 -0.071 0.000 1.103 317 R CA 0.599 56.659 56.100 -0.066 0.000 0.983 317 R CB -0.680 29.606 30.300 -0.023 0.000 0.874 317 R HN 0.122 nan 8.270 nan 0.000 0.451 318 V N 0.899 120.758 119.914 -0.092 0.000 2.323 318 V HA -0.195 3.925 4.120 -0.001 0.000 0.244 318 V C 2.491 178.520 176.094 -0.108 0.000 1.041 318 V CA 2.267 64.540 62.300 -0.046 0.000 1.025 318 V CB -0.953 30.881 31.823 0.019 0.000 0.656 318 V HN 0.440 nan 8.190 nan 0.000 0.451 319 T N -2.259 112.134 114.554 -0.269 0.000 2.867 319 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 319 T C 1.538 176.183 174.700 -0.091 0.000 1.057 319 T CA 1.546 63.395 62.100 -0.418 0.000 1.136 319 T CB -0.505 67.950 68.868 -0.688 0.000 0.874 319 T HN 0.356 nan 8.240 nan 0.000 0.466 320 D N 2.055 122.415 120.400 -0.066 0.000 2.221 320 D HA 0.021 4.660 4.640 -0.001 0.000 0.204 320 D C 2.304 178.610 176.300 0.010 0.000 0.982 320 D CA 1.281 55.273 54.000 -0.014 0.000 0.857 320 D CB -0.579 40.204 40.800 -0.029 0.000 0.934 320 D HN 0.619 nan 8.370 nan 0.000 0.475 321 A N -0.435 122.389 122.820 0.007 0.000 2.067 321 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 321 A C 1.088 178.709 177.584 0.060 0.000 1.158 321 A CA 0.723 52.772 52.037 0.021 0.000 0.661 321 A CB -0.048 18.960 19.000 0.014 0.000 0.801 321 A HN 0.193 nan 8.150 nan 0.000 0.452 322 L N -1.889 119.407 121.223 0.121 0.000 2.257 322 L HA 0.397 4.737 4.340 -0.001 0.000 0.257 322 L C -0.371 176.614 176.870 0.191 0.000 1.033 322 L CA -1.095 53.851 54.840 0.177 0.000 0.835 322 L CB 0.952 43.188 42.059 0.296 0.000 1.398 322 L HN 0.062 nan 8.230 nan 0.000 0.429 323 D N 0.442 120.911 120.400 0.116 0.000 2.302 323 D HA 0.157 4.796 4.640 -0.001 0.000 0.248 323 D C -1.974 174.252 176.300 -0.123 0.000 1.094 323 D CA -1.554 52.462 54.000 0.027 0.000 0.897 323 D CB 2.244 43.041 40.800 -0.004 0.000 1.200 323 D HN 0.183 nan 8.370 nan 0.000 0.429 324 P HA -0.013 nan 4.420 nan 0.000 0.222 324 P C 0.913 177.828 177.300 -0.641 0.000 1.147 324 P CA 0.809 63.481 63.100 -0.714 0.000 0.790 324 P CB 0.206 31.721 31.700 -0.309 0.000 0.780 325 R N -0.439 119.877 120.500 -0.306 0.000 2.328 325 R HA -0.047 4.292 4.340 -0.001 0.000 0.207 325 R C 1.884 178.093 176.300 -0.151 0.000 1.056 325 R CA 0.849 56.834 56.100 -0.191 0.000 1.016 325 R CB -0.429 29.814 30.300 -0.094 0.000 0.872 325 R HN 0.408 nan 8.270 nan 0.000 0.471 326 Q N -0.627 119.066 119.800 -0.179 0.000 2.392 326 Q HA 0.024 4.364 4.340 -0.001 0.000 0.203 326 Q C -0.659 175.434 176.000 0.156 0.000 0.917 326 Q CA 0.371 56.192 55.803 0.031 0.000 0.939 326 Q CB 0.585 29.400 28.738 0.128 0.000 1.063 326 Q HN 0.303 nan 8.270 nan 0.000 0.516 327 Y N -3.401 116.942 120.300 0.071 0.000 2.655 327 Y HA 0.662 5.212 4.550 -0.001 0.000 0.336 327 Y C -1.270 174.639 175.900 0.014 0.000 1.154 327 Y CA -1.943 56.149 58.100 -0.013 0.000 1.055 327 Y CB 0.930 39.244 38.460 -0.244 0.000 1.295 327 Y HN -0.086 nan 8.280 nan 0.000 0.465 328 H N 1.520 120.647 119.070 0.094 0.000 3.018 328 H HA 0.629 5.184 4.556 -0.001 0.000 0.334 328 H C -1.987 173.285 175.328 -0.095 0.000 0.983 328 H CA -1.175 54.876 56.048 0.006 0.000 1.363 328 H CB 0.908 30.659 29.762 -0.018 0.000 1.668 328 H HN 0.824 nan 8.280 nan 0.000 0.513 329 I N 5.566 125.954 120.570 -0.303 0.000 2.359 329 I HA 0.319 4.488 4.170 -0.001 0.000 0.294 329 I C -0.422 175.339 176.117 -0.593 0.000 0.987 329 I CA -1.111 59.935 61.300 -0.423 0.000 1.225 329 I CB 1.761 39.605 38.000 -0.260 0.000 1.366 329 I HN 0.315 nan 8.210 nan 0.000 0.466 330 V N 7.896 127.437 119.914 -0.621 0.000 2.304 330 V HA 0.294 4.413 4.120 -0.001 0.000 0.278 330 V C -2.266 173.694 176.094 -0.224 0.000 1.018 330 V CA -1.624 60.350 62.300 -0.542 0.000 0.814 330 V CB 1.178 32.540 31.823 -0.767 0.000 1.021 330 V HN 0.577 nan 8.190 nan 0.000 0.440 331 P HA 0.326 nan 4.420 nan 0.000 0.286 331 P C -0.595 176.731 177.300 0.043 0.000 1.321 331 P CA -0.225 62.856 63.100 -0.031 0.000 0.790 331 P CB 1.069 32.742 31.700 -0.045 0.000 0.897 332 I N 3.361 124.010 120.570 0.132 0.000 2.371 332 I HA 0.407 4.576 4.170 -0.001 0.000 0.290 332 I C 0.942 177.159 176.117 0.167 0.000 1.028 332 I CA -0.301 61.121 61.300 0.204 0.000 1.345 332 I CB 0.736 38.955 38.000 0.366 0.000 1.407 332 I HN 0.398 nan 8.210 nan 0.000 0.501 333 A N 5.740 128.645 122.820 0.142 0.000 2.793 333 A HA 0.889 5.209 4.320 -0.001 0.000 0.236 333 A C -0.049 177.614 177.584 0.132 0.000 1.242 333 A CA -0.510 51.602 52.037 0.124 0.000 0.885 333 A CB 0.311 19.362 19.000 0.084 0.000 1.436 333 A HN 0.686 nan 8.150 nan 0.000 0.483 334 A N 1.332 124.210 122.820 0.096 0.000 2.565 334 A HA 0.487 4.807 4.320 -0.001 0.000 0.237 334 A C -1.984 175.646 177.584 0.077 0.000 1.053 334 A CA -0.474 51.605 52.037 0.069 0.000 0.755 334 A CB -0.915 18.095 19.000 0.016 0.000 0.980 334 A HN 0.522 nan 8.150 nan 0.000 0.506 335 P HA 0.141 nan 4.420 nan 0.000 0.268 335 P C 0.430 177.770 177.300 0.067 0.000 1.205 335 P CA 0.103 63.252 63.100 0.082 0.000 0.771 335 P CB 0.391 32.150 31.700 0.098 0.000 0.858 336 T N -1.503 113.099 114.554 0.080 0.000 2.754 336 T HA 0.048 4.397 4.350 -0.001 0.000 0.286 336 T C 1.316 176.051 174.700 0.058 0.000 0.997 336 T CA -0.273 61.870 62.100 0.072 0.000 0.982 336 T CB 0.672 69.596 68.868 0.093 0.000 1.027 336 T HN 0.551 nan 8.240 nan 0.000 0.529 337 E N 0.396 120.622 120.200 0.042 0.000 2.058 337 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 337 E C 1.818 178.418 176.600 -0.000 0.000 0.997 337 E CA 1.709 58.120 56.400 0.018 0.000 0.801 337 E CB -0.216 29.492 29.700 0.015 0.000 0.746 337 E HN 0.775 nan 8.360 nan 0.000 0.450 338 E N 0.728 120.943 120.200 0.025 0.000 2.051 338 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 338 E C 1.997 178.542 176.600 -0.091 0.000 0.991 338 E CA 1.677 58.071 56.400 -0.010 0.000 0.799 338 E CB -0.076 29.692 29.700 0.113 0.000 0.748 338 E HN 0.405 nan 8.360 nan 0.000 0.449 339 E N 0.174 120.425 120.200 0.085 0.000 2.110 339 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 339 E C 2.067 178.675 176.600 0.014 0.000 0.988 339 E CA 0.672 57.151 56.400 0.133 0.000 0.804 339 E CB -0.046 29.774 29.700 0.199 0.000 0.745 339 E HN 0.132 nan 8.360 nan 0.000 0.458 340 R N 0.232 120.737 120.500 0.009 0.000 2.148 340 R HA 0.004 4.343 4.340 -0.001 0.000 0.227 340 R C 1.980 178.253 176.300 -0.044 0.000 1.103 340 R CA 0.846 56.951 56.100 0.009 0.000 0.983 340 R CB -0.054 30.256 30.300 0.016 0.000 0.874 340 R HN 0.055 nan 8.270 nan 0.000 0.451 341 A N 0.531 123.281 122.820 -0.117 0.000 2.235 341 A HA -0.001 4.318 4.320 -0.001 0.000 0.208 341 A C 0.423 177.868 177.584 -0.231 0.000 1.172 341 A CA 0.582 52.524 52.037 -0.157 0.000 0.786 341 A CB 0.166 19.059 19.000 -0.177 0.000 0.804 341 A HN 0.106 nan 8.150 nan 0.000 0.479 342 Q N -0.354 119.287 119.800 -0.264 0.000 2.484 342 Q HA 0.403 4.742 4.340 -0.001 0.000 0.285 342 Q C -2.903 173.083 176.000 -0.023 0.000 1.097 342 Q CA -2.205 53.404 55.803 -0.325 0.000 0.802 342 Q CB 1.641 29.832 28.738 -0.912 0.000 1.444 342 Q HN 0.099 nan 8.270 nan 0.000 0.429 343 P HA -0.037 nan 4.420 nan 0.000 0.272 343 P C 0.407 177.936 177.300 0.382 0.000 1.223 343 P CA -0.005 63.246 63.100 0.251 0.000 0.784 343 P CB 0.583 32.462 31.700 0.298 0.000 0.923 344 Y N 2.618 123.057 120.300 0.232 0.000 2.062 344 Y HA -0.275 4.275 4.550 -0.001 0.000 0.273 344 Y C 2.036 178.105 175.900 0.282 0.000 1.206 344 Y CA 1.989 60.235 58.100 0.242 0.000 1.125 344 Y CB -1.019 37.567 38.460 0.211 0.000 0.951 344 Y HN 0.196 nan 8.280 nan 0.000 0.501 345 L N -1.512 119.794 121.223 0.139 0.000 2.376 345 L HA -0.162 4.178 4.340 -0.001 0.000 0.219 345 L C 2.173 178.884 176.870 -0.264 0.000 1.133 345 L CA 0.824 55.529 54.840 -0.224 0.000 0.816 345 L CB -0.695 41.035 42.059 -0.548 0.000 0.933 345 L HN 0.478 nan 8.230 nan 0.000 0.449 346 W N 2.280 123.493 121.300 -0.145 0.000 2.305 346 W HA -0.320 4.340 4.660 -0.001 0.000 0.308 346 W C 2.794 179.243 176.519 -0.117 0.000 1.226 346 W CA 2.407 59.756 57.345 0.007 0.000 1.253 346 W CB -0.016 29.587 29.460 0.239 0.000 1.146 346 W HN 0.152 nan 8.180 nan 0.000 0.507 347 R N -1.380 119.115 120.500 -0.007 0.000 2.120 347 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 347 R C 1.800 177.801 176.300 -0.498 0.000 1.123 347 R CA 1.892 57.804 56.100 -0.313 0.000 0.975 347 R CB -1.431 28.597 30.300 -0.452 0.000 0.866 347 R HN 0.232 nan 8.270 nan 0.000 0.446 348 F N -0.547 119.335 119.950 -0.112 0.000 2.262 348 F HA 0.159 4.685 4.527 -0.001 0.000 0.292 348 F C 1.937 177.697 175.800 -0.067 0.000 1.081 348 F CA -0.004 57.966 58.000 -0.050 0.000 1.355 348 F CB -0.751 38.068 39.000 -0.302 0.000 1.069 348 F HN -0.102 nan 8.300 nan 0.000 0.506 349 W N 1.960 123.112 121.300 -0.246 0.000 2.325 349 W HA -0.210 4.450 4.660 -0.001 0.000 0.299 349 W C 2.656 179.199 176.519 0.041 0.000 1.215 349 W CA 1.923 59.161 57.345 -0.178 0.000 1.244 349 W CB -0.312 28.753 29.460 -0.658 0.000 1.140 349 W HN -0.014 nan 8.180 nan 0.000 0.523 350 R N -0.722 119.755 120.500 -0.038 0.000 2.189 350 R HA -0.120 4.219 4.340 -0.001 0.000 0.223 350 R C 1.066 177.347 176.300 -0.032 0.000 1.092 350 R CA 1.588 57.582 56.100 -0.177 0.000 0.989 350 R CB -0.901 28.979 30.300 -0.701 0.000 0.876 350 R HN 0.268 nan 8.270 nan 0.000 0.457 351 H N 0.201 119.458 119.070 0.311 0.000 2.549 351 H HA 0.263 4.819 4.556 -0.001 0.000 0.279 351 H C 0.226 175.805 175.328 0.420 0.000 1.018 351 H CA -0.479 55.799 56.048 0.384 0.000 1.175 351 H CB 0.405 30.452 29.762 0.475 0.000 1.485 351 H HN 0.046 nan 8.280 nan 0.000 0.543 352 I N 4.441 125.288 120.570 0.462 0.000 2.588 352 I HA 0.039 4.209 4.170 -0.001 0.000 0.283 352 I C -1.834 174.371 176.117 0.147 0.000 1.119 352 I CA -1.898 59.584 61.300 0.305 0.000 1.419 352 I CB 0.873 38.986 38.000 0.188 0.000 1.394 352 I HN -0.059 nan 8.210 nan 0.000 0.562 353 P HA 0.175 nan 4.420 nan 0.000 0.275 353 P C -0.508 176.774 177.300 -0.030 0.000 1.228 353 P CA -0.409 62.743 63.100 0.088 0.000 0.786 353 P CB 0.834 32.640 31.700 0.176 0.000 0.927 354 A N 4.284 127.058 122.820 -0.077 0.000 2.409 354 A HA 0.135 4.454 4.320 -0.001 0.000 0.246 354 A C 0.713 178.291 177.584 -0.011 0.000 1.099 354 A CA -0.285 51.695 52.037 -0.094 0.000 0.789 354 A CB -0.123 18.813 19.000 -0.106 0.000 1.053 354 A HN 0.466 nan 8.150 nan 0.000 0.503 355 R N -0.075 120.426 120.500 0.003 0.000 2.638 355 R HA 0.053 4.392 4.340 -0.001 0.000 0.268 355 R C 0.756 177.024 176.300 -0.053 0.000 1.006 355 R CA 0.830 56.908 56.100 -0.036 0.000 1.088 355 R CB -0.092 30.180 30.300 -0.046 0.000 0.950 355 R HN 0.895 nan 8.270 nan 0.000 0.419 356 R N 0.011 120.420 120.500 -0.151 0.000 3.840 356 R HA -0.215 4.124 4.340 -0.001 0.000 0.464 356 R C -0.512 175.909 176.300 0.201 0.000 0.986 356 R CA 1.388 57.454 56.100 -0.057 0.000 1.305 356 R CB -0.609 29.726 30.300 0.058 0.000 1.950 356 R HN 0.734 nan 8.270 nan 0.000 0.526 357 Q N -0.434 119.465 119.800 0.166 0.000 2.195 357 Q HA 0.526 4.865 4.340 -0.001 0.000 0.250 357 Q C -0.926 175.340 176.000 0.445 0.000 0.988 357 Q CA -0.673 55.299 55.803 0.281 0.000 0.911 357 Q CB 1.233 30.073 28.738 0.170 0.000 1.258 357 Q HN 0.071 nan 8.270 nan 0.000 0.475 358 F N 0.768 120.876 119.950 0.263 0.000 2.579 358 F HA 0.408 4.934 4.527 -0.001 0.000 0.325 358 F C -1.368 174.562 175.800 0.216 0.000 1.162 358 F CA -0.740 57.422 58.000 0.270 0.000 0.946 358 F CB 1.458 40.627 39.000 0.281 0.000 1.211 358 F HN 0.329 nan 8.300 nan 0.000 0.447 359 T N 7.455 122.249 114.554 0.399 0.000 2.807 359 T HA 0.639 4.988 4.350 -0.001 0.000 0.279 359 T C -0.137 174.516 174.700 -0.078 0.000 0.993 359 T CA -0.414 61.698 62.100 0.020 0.000 0.970 359 T CB 1.411 70.278 68.868 -0.003 0.000 0.950 359 T HN 0.388 nan 8.240 nan 0.000 0.441 360 I N 3.079 123.442 120.570 -0.345 0.000 2.378 360 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 360 I C -0.981 174.956 176.117 -0.299 0.000 0.992 360 I CA -0.799 60.395 61.300 -0.176 0.000 1.154 360 I CB 1.340 39.169 38.000 -0.284 0.000 1.315 360 I HN 0.535 nan 8.210 nan 0.000 0.448 361 F N 3.811 123.825 119.950 0.107 0.000 2.332 361 F HA 0.215 4.742 4.527 -0.001 0.000 0.368 361 F C 0.388 176.256 175.800 0.113 0.000 1.110 361 F CA -0.674 57.363 58.000 0.063 0.000 1.087 361 F CB 0.762 39.769 39.000 0.012 0.000 1.235 361 F HN 0.362 nan 8.300 nan 0.000 0.470 362 D N 5.771 126.270 120.400 0.164 0.000 2.422 362 D HA 0.332 4.972 4.640 -0.001 0.000 0.227 362 D C 0.103 176.501 176.300 0.163 0.000 1.190 362 D CA 0.217 54.290 54.000 0.122 0.000 0.905 362 D CB 0.117 40.902 40.800 -0.025 0.000 1.034 362 D HN 0.592 nan 8.370 nan 0.000 0.507 363 R N 0.949 121.567 120.500 0.197 0.000 3.787 363 R HA -0.109 4.231 4.340 -0.001 0.000 0.522 363 R C -0.374 176.035 176.300 0.183 0.000 0.298 363 R CA 0.750 56.964 56.100 0.189 0.000 1.623 363 R CB -1.540 28.873 30.300 0.188 0.000 1.117 363 R HN 0.614 nan 8.270 nan 0.000 0.540 364 S N -0.599 115.148 115.700 0.078 0.000 2.815 364 S HA 0.462 4.932 4.470 -0.001 0.000 0.296 364 S C 0.102 174.440 174.600 -0.437 0.000 1.224 364 S CA -0.398 57.627 58.200 -0.292 0.000 0.938 364 S CB 0.046 62.732 63.200 -0.856 0.000 1.285 364 S HN 0.914 nan 8.310 nan 0.000 0.549 365 W N -0.057 120.622 121.300 -1.035 0.000 2.611 365 W HA 0.174 4.833 4.660 -0.001 0.000 0.251 365 W C 1.136 177.463 176.519 -0.319 0.000 1.265 365 W CA 0.382 57.025 57.345 -1.171 0.000 1.295 365 W CB -0.985 27.658 29.460 -1.362 0.000 1.129 365 W HN 0.627 nan 8.180 nan 0.000 0.630 366 Y N 1.984 122.191 120.300 -0.154 0.000 2.483 366 Y HA 0.005 4.554 4.550 -0.001 0.000 0.291 366 Y C 2.680 178.652 175.900 0.120 0.000 1.143 366 Y CA 1.141 59.282 58.100 0.069 0.000 1.289 366 Y CB -1.032 37.499 38.460 0.117 0.000 0.983 366 Y HN 0.152 nan 8.280 nan 0.000 0.556 367 G N 0.258 109.221 108.800 0.272 0.000 2.469 367 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.220 367 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.220 367 G C 1.761 176.790 174.900 0.216 0.000 1.136 367 G CA 1.185 46.457 45.100 0.287 0.000 0.759 367 G HN 0.365 nan 8.290 nan 0.000 0.562 368 R N 0.252 120.870 120.500 0.196 0.000 2.103 368 R HA -0.092 4.248 4.340 -0.001 0.000 0.242 368 R C 2.427 178.691 176.300 -0.061 0.000 1.142 368 R CA 2.023 58.107 56.100 -0.028 0.000 0.960 368 R CB -0.326 29.755 30.300 -0.365 0.000 0.858 368 R HN 0.460 nan 8.270 nan 0.000 0.439 369 V N -1.973 117.909 119.914 -0.054 0.000 3.596 369 V HA 0.236 4.355 4.120 -0.001 0.000 0.289 369 V C 1.077 177.051 176.094 -0.199 0.000 1.336 369 V CA 0.176 62.379 62.300 -0.162 0.000 1.137 369 V CB -0.031 31.708 31.823 -0.139 0.000 0.966 369 V HN 0.168 nan 8.190 nan 0.000 0.428 370 L N -0.928 120.231 121.223 -0.106 0.000 3.073 370 L HA 0.383 4.722 4.340 -0.001 0.000 0.194 370 L C 2.174 178.938 176.870 -0.177 0.000 1.355 370 L CA 0.673 55.437 54.840 -0.128 0.000 2.306 370 L CB -0.372 41.760 42.059 0.122 0.000 2.239 370 L HN 0.009 nan 8.230 nan 0.000 0.978 371 V N 0.617 120.575 119.914 0.073 0.000 2.380 371 V HA -0.282 3.837 4.120 -0.001 0.000 0.251 371 V C 2.266 178.313 176.094 -0.078 0.000 1.063 371 V CA 2.167 64.515 62.300 0.079 0.000 1.055 371 V CB -0.313 31.680 31.823 0.282 0.000 0.657 371 V HN 0.513 nan 8.190 nan 0.000 0.455 372 E N -0.289 119.918 120.200 0.012 0.000 2.072 372 E HA -0.261 4.089 4.350 -0.001 0.000 0.191 372 E C 2.359 178.844 176.600 -0.192 0.000 0.985 372 E CA 1.413 57.817 56.400 0.006 0.000 0.801 372 E CB -0.289 29.493 29.700 0.138 0.000 0.750 372 E HN 0.624 nan 8.360 nan 0.000 0.452 373 R N 1.209 121.500 120.500 -0.347 0.000 2.080 373 R HA -0.175 4.164 4.340 -0.001 0.000 0.236 373 R C 2.289 178.291 176.300 -0.496 0.000 1.137 373 R CA 1.532 57.222 56.100 -0.683 0.000 0.943 373 R CB -0.320 29.232 30.300 -1.247 0.000 0.846 373 R HN 0.114 nan 8.270 nan 0.000 0.431 374 I N 0.797 121.060 120.570 -0.511 0.000 2.179 374 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 374 I C 1.919 177.823 176.117 -0.356 0.000 1.088 374 I CA 1.238 62.271 61.300 -0.446 0.000 1.357 374 I CB -0.164 37.477 38.000 -0.597 0.000 1.051 374 I HN 0.242 nan 8.210 nan 0.000 0.409 375 E N 0.508 120.417 120.200 -0.486 0.000 2.442 375 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 375 E C 1.339 177.604 176.600 -0.557 0.000 1.030 375 E CA 0.738 56.751 56.400 -0.644 0.000 0.869 375 E CB 0.096 29.012 29.700 -1.306 0.000 0.857 375 E HN 0.496 nan 8.360 nan 0.000 0.505 376 G N 1.631 110.201 108.800 -0.384 0.000 2.248 376 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.263 376 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.263 376 G C 0.287 175.201 174.900 0.022 0.000 1.082 376 G CA 0.129 45.161 45.100 -0.114 0.000 0.863 376 G HN 0.169 nan 8.290 nan 0.000 0.495 377 F N -0.147 119.838 119.950 0.059 0.000 2.710 377 F HA 0.287 4.813 4.527 -0.001 0.000 0.298 377 F C 2.034 177.873 175.800 0.065 0.000 1.137 377 F CA -0.304 57.735 58.000 0.065 0.000 1.444 377 F CB -0.673 38.372 39.000 0.074 0.000 1.111 377 F HN 0.711 nan 8.300 nan 0.000 0.580 378 C N -1.836 117.598 119.300 0.223 0.000 3.236 378 C HA 0.907 5.366 4.460 -0.001 0.000 0.312 378 C C 0.189 175.270 174.990 0.150 0.000 1.374 378 C CA -1.509 57.602 59.018 0.154 0.000 1.455 378 C CB 0.810 28.615 27.740 0.109 0.000 1.834 378 C HN 0.291 nan 8.230 nan 0.000 0.460 379 A N 1.603 124.468 122.820 0.075 0.000 2.351 379 A HA 0.666 4.986 4.320 -0.001 0.000 0.257 379 A C -1.315 176.228 177.584 -0.068 0.000 1.087 379 A CA -0.924 51.127 52.037 0.023 0.000 0.798 379 A CB -0.328 18.654 19.000 -0.031 0.000 1.033 379 A HN 0.777 nan 8.150 nan 0.000 0.488 380 P HA -0.280 nan 4.420 nan 0.000 0.217 380 P C 1.661 178.484 177.300 -0.796 0.000 1.158 380 P CA 2.750 65.481 63.100 -0.615 0.000 0.887 380 P CB 0.046 31.566 31.700 -0.301 0.000 0.792 381 A N -0.296 122.279 122.820 -0.408 0.000 1.948 381 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 381 A C 1.996 179.404 177.584 -0.293 0.000 1.177 381 A CA 2.266 54.113 52.037 -0.316 0.000 0.636 381 A CB -1.341 17.545 19.000 -0.190 0.000 0.815 381 A HN 0.147 nan 8.150 nan 0.000 0.449 382 D N -0.547 119.708 120.400 -0.242 0.000 2.097 382 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 382 D C 2.018 178.237 176.300 -0.135 0.000 0.984 382 D CA 1.486 55.398 54.000 -0.147 0.000 0.826 382 D CB -0.606 40.151 40.800 -0.071 0.000 0.973 382 D HN 0.948 nan 8.370 nan 0.000 0.460 383 W N 1.227 122.439 121.300 -0.148 0.000 2.518 383 W HA 0.071 4.730 4.660 -0.001 0.000 0.273 383 W C 1.576 177.947 176.519 -0.245 0.000 1.247 383 W CA 0.016 57.222 57.345 -0.232 0.000 1.288 383 W CB -0.960 28.374 29.460 -0.210 0.000 1.107 383 W HN -0.075 nan 8.180 nan 0.000 0.586 384 L N 1.811 122.789 121.223 -0.408 0.000 2.093 384 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 384 L C 3.079 179.965 176.870 0.027 0.000 1.085 384 L CA 2.096 56.842 54.840 -0.157 0.000 0.755 384 L CB -0.584 41.261 42.059 -0.356 0.000 0.904 384 L HN -0.012 nan 8.230 nan 0.000 0.435 385 R N 0.019 120.474 120.500 -0.075 0.000 2.236 385 R HA 0.059 4.398 4.340 -0.001 0.000 0.208 385 R C 2.101 178.402 176.300 0.003 0.000 1.036 385 R CA 0.848 56.937 56.100 -0.017 0.000 1.001 385 R CB -0.443 29.823 30.300 -0.056 0.000 0.896 385 R HN 0.164 nan 8.270 nan 0.000 0.464 386 A N 1.235 124.005 122.820 -0.082 0.000 1.972 386 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 386 A C 1.464 179.026 177.584 -0.036 0.000 1.169 386 A CA 0.884 52.861 52.037 -0.100 0.000 0.635 386 A CB -0.649 18.230 19.000 -0.202 0.000 0.810 386 A HN 0.397 nan 8.150 nan 0.000 0.446 387 Y N 0.081 120.472 120.300 0.152 0.000 2.097 387 Y HA -0.118 4.431 4.550 -0.001 0.000 0.282 387 Y C 2.810 178.802 175.900 0.152 0.000 1.152 387 Y CA 1.066 59.272 58.100 0.176 0.000 1.136 387 Y CB -1.199 37.362 38.460 0.169 0.000 0.975 387 Y HN 0.293 nan 8.280 nan 0.000 0.498 388 G N -0.428 108.538 108.800 0.277 0.000 2.404 388 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 388 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 388 G C 1.462 176.463 174.900 0.168 0.000 1.174 388 G CA 0.977 46.192 45.100 0.192 0.000 0.780 388 G HN 0.422 nan 8.290 nan 0.000 0.537 389 E N 0.043 120.333 120.200 0.149 0.000 2.070 389 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 389 E C 2.463 179.161 176.600 0.163 0.000 1.004 389 E CA 0.944 57.437 56.400 0.155 0.000 0.805 389 E CB -0.199 29.580 29.700 0.131 0.000 0.744 389 E HN 0.492 nan 8.360 nan 0.000 0.451 390 I N 1.366 122.022 120.570 0.144 0.000 2.226 390 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 390 I C 2.002 178.218 176.117 0.164 0.000 1.100 390 I CA 0.753 62.129 61.300 0.127 0.000 1.374 390 I CB -0.252 37.818 38.000 0.115 0.000 1.057 390 I HN 0.104 nan 8.210 nan 0.000 0.413 391 N N 0.840 119.655 118.700 0.191 0.000 2.166 391 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 391 N C 1.406 176.993 175.510 0.128 0.000 1.019 391 N CA 1.358 54.504 53.050 0.161 0.000 0.856 391 N CB -0.434 38.156 38.487 0.172 0.000 0.993 391 N HN 0.337 nan 8.380 nan 0.000 0.426 392 D N 0.266 120.763 120.400 0.162 0.000 2.117 392 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 392 D C 1.732 178.164 176.300 0.220 0.000 0.982 392 D CA 0.401 54.508 54.000 0.178 0.000 0.828 392 D CB -0.522 40.399 40.800 0.202 0.000 0.967 392 D HN 0.135 nan 8.370 nan 0.000 0.464 393 F N 2.190 122.156 119.950 0.027 0.000 2.065 393 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 393 F C 2.068 177.742 175.800 -0.211 0.000 1.112 393 F CA 1.578 59.513 58.000 -0.108 0.000 1.212 393 F CB -0.475 38.292 39.000 -0.387 0.000 0.975 393 F HN -0.051 nan 8.300 nan 0.000 0.476 394 E N -0.372 119.624 120.200 -0.340 0.000 2.150 394 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 394 E C 2.177 178.661 176.600 -0.193 0.000 0.985 394 E CA 1.165 57.327 56.400 -0.396 0.000 0.814 394 E CB -0.316 29.279 29.700 -0.175 0.000 0.752 394 E HN 0.625 nan 8.360 nan 0.000 0.466 395 E N 0.730 120.896 120.200 -0.056 0.000 2.072 395 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 395 E C 2.053 178.673 176.600 0.034 0.000 0.985 395 E CA 0.765 57.169 56.400 0.007 0.000 0.801 395 E CB 0.202 29.934 29.700 0.054 0.000 0.750 395 E HN 0.126 nan 8.360 nan 0.000 0.452 396 Q N 0.492 120.339 119.800 0.078 0.000 2.096 396 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 396 Q C 2.477 178.544 176.000 0.112 0.000 0.982 396 Q CA 1.236 57.139 55.803 0.166 0.000 0.850 396 Q CB -0.340 28.625 28.738 0.377 0.000 0.901 396 Q HN 0.433 nan 8.270 nan 0.000 0.422 397 L N 0.028 121.208 121.223 -0.072 0.000 1.994 397 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 397 L C 2.533 179.405 176.870 0.004 0.000 1.071 397 L CA 1.156 55.929 54.840 -0.112 0.000 0.745 397 L CB -0.632 41.190 42.059 -0.396 0.000 0.892 397 L HN 0.103 nan 8.230 nan 0.000 0.431 398 S N -0.341 115.340 115.700 -0.032 0.000 2.370 398 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 398 S C 1.836 176.465 174.600 0.048 0.000 1.033 398 S CA 1.399 59.601 58.200 0.003 0.000 1.011 398 S CB -0.259 62.931 63.200 -0.017 0.000 0.852 398 S HN 0.419 nan 8.310 nan 0.000 0.457 399 E N -0.578 119.664 120.200 0.070 0.000 2.153 399 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 399 E C 1.531 178.198 176.600 0.112 0.000 0.988 399 E CA 0.968 57.420 56.400 0.087 0.000 0.811 399 E CB -0.143 29.618 29.700 0.102 0.000 0.746 399 E HN 0.627 nan 8.360 nan 0.000 0.466 400 Y N -0.064 120.250 120.300 0.023 0.000 2.546 400 Y HA 0.082 4.631 4.550 -0.001 0.000 0.287 400 Y C 1.296 177.189 175.900 -0.013 0.000 1.158 400 Y CA 1.083 59.190 58.100 0.012 0.000 1.307 400 Y CB 0.645 39.124 38.460 0.032 0.000 1.036 400 Y HN 0.079 nan 8.280 nan 0.000 0.532 401 G N 0.433 109.226 108.800 -0.012 0.000 2.148 401 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.203 401 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.203 401 G C 0.046 175.029 174.900 0.138 0.000 0.993 401 G CA -0.024 45.080 45.100 0.007 0.000 0.661 401 G HN 0.245 nan 8.290 nan 0.000 0.518 402 I N 1.692 122.322 120.570 0.100 0.000 2.496 402 I HA 0.282 4.451 4.170 -0.001 0.000 0.285 402 I C 0.920 177.051 176.117 0.024 0.000 1.080 402 I CA -0.261 61.082 61.300 0.071 0.000 1.404 402 I CB 0.811 38.842 38.000 0.051 0.000 1.403 402 I HN 0.001 nan 8.210 nan 0.000 0.539 403 I N 7.087 127.658 120.570 0.003 0.000 2.337 403 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 403 I C -0.245 175.842 176.117 -0.051 0.000 1.046 403 I CA -0.324 60.941 61.300 -0.059 0.000 1.324 403 I CB 0.808 38.745 38.000 -0.106 0.000 1.409 403 I HN 0.237 nan 8.210 nan 0.000 0.494 404 V N 7.864 127.725 119.914 -0.088 0.000 2.347 404 V HA 0.368 4.487 4.120 -0.001 0.000 0.280 404 V C 0.046 176.021 176.094 -0.198 0.000 1.021 404 V CA -0.587 61.651 62.300 -0.103 0.000 0.847 404 V CB 1.741 33.495 31.823 -0.115 0.000 0.990 404 V HN 0.397 nan 8.190 nan 0.000 0.444 405 V N 5.424 125.195 119.914 -0.239 0.000 2.555 405 V HA 0.564 4.684 4.120 -0.001 0.000 0.302 405 V C -0.225 175.462 176.094 -0.678 0.000 1.038 405 V CA -0.913 61.112 62.300 -0.458 0.000 0.887 405 V CB 2.025 33.612 31.823 -0.392 0.000 0.991 405 V HN 0.821 nan 8.190 nan 0.000 0.434 406 K N 4.205 124.034 120.400 -0.952 0.000 2.507 406 K HA 0.645 4.965 4.320 -0.001 0.000 0.252 406 K C -1.774 174.284 176.600 -0.904 0.000 0.943 406 K CA -0.384 55.262 56.287 -1.067 0.000 0.808 406 K CB 2.144 33.672 32.500 -1.620 0.000 1.142 406 K HN 0.455 nan 8.250 nan 0.000 0.426 407 F N 2.273 122.059 119.950 -0.273 0.000 2.482 407 F HA 0.329 4.855 4.527 -0.001 0.000 0.331 407 F C -0.335 175.670 175.800 0.342 0.000 1.115 407 F CA -0.765 57.223 58.000 -0.020 0.000 0.955 407 F CB 1.223 40.012 39.000 -0.352 0.000 1.136 407 F HN 0.475 nan 8.300 nan 0.000 0.452 408 W N 6.705 128.236 121.300 0.384 0.000 2.318 408 W HA 0.522 5.181 4.660 -0.001 0.000 0.315 408 W C -1.965 174.639 176.519 0.141 0.000 1.033 408 W CA -1.122 56.321 57.345 0.164 0.000 1.275 408 W CB 1.257 30.661 29.460 -0.093 0.000 1.250 408 W HN 0.297 nan 8.180 nan 0.000 0.421 409 L N 5.925 126.805 121.223 -0.571 0.000 2.278 409 L HA 0.347 4.686 4.340 -0.001 0.000 0.287 409 L C 0.561 177.044 176.870 -0.646 0.000 1.072 409 L CA 0.198 54.797 54.840 -0.403 0.000 0.819 409 L CB 0.876 42.793 42.059 -0.237 0.000 1.176 409 L HN 0.438 nan 8.230 nan 0.000 0.435 410 A N 6.409 129.104 122.820 -0.209 0.000 2.292 410 A HA 0.833 5.153 4.320 -0.001 0.000 0.319 410 A C -0.322 177.285 177.584 0.038 0.000 1.206 410 A CA -0.493 51.550 52.037 0.009 0.000 0.835 410 A CB 0.462 19.627 19.000 0.274 0.000 1.164 410 A HN 0.712 nan 8.150 nan 0.000 0.505 411 I N -0.596 120.022 120.570 0.081 0.000 3.042 411 I HA 0.751 4.920 4.170 -0.001 0.000 0.310 411 I C -0.890 175.383 176.117 0.260 0.000 1.117 411 I CA -1.161 60.203 61.300 0.106 0.000 1.003 411 I CB 2.337 40.358 38.000 0.034 0.000 1.228 411 I HN 0.618 nan 8.210 nan 0.000 0.443 412 D N 2.057 122.538 120.400 0.135 0.000 2.432 412 D HA 0.290 4.929 4.640 -0.001 0.000 0.258 412 D C 0.384 176.572 176.300 -0.187 0.000 1.146 412 D CA -0.659 53.381 54.000 0.066 0.000 1.015 412 D CB 1.162 41.945 40.800 -0.028 0.000 1.107 412 D HN 0.587 nan 8.370 nan 0.000 0.529 413 K N -0.659 119.361 120.400 -0.634 0.000 2.097 413 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 413 K C 1.934 178.266 176.600 -0.447 0.000 1.049 413 K CA 1.317 57.071 56.287 -0.889 0.000 0.933 413 K CB -0.123 31.778 32.500 -0.998 0.000 0.717 413 K HN 0.351 nan 8.250 nan 0.000 0.442 414 Q N 0.066 119.680 119.800 -0.310 0.000 2.046 414 Q HA -0.079 4.261 4.340 -0.001 0.000 0.200 414 Q C 2.092 177.988 176.000 -0.174 0.000 0.975 414 Q CA 1.783 57.464 55.803 -0.203 0.000 0.836 414 Q CB -0.346 28.300 28.738 -0.153 0.000 0.896 414 Q HN 0.197 nan 8.270 nan 0.000 0.428 415 T N 0.547 115.006 114.554 -0.158 0.000 2.821 415 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 415 T C 0.895 175.490 174.700 -0.175 0.000 1.046 415 T CA 0.511 62.533 62.100 -0.130 0.000 1.139 415 T CB -0.107 68.708 68.868 -0.088 0.000 0.871 415 T HN 0.312 nan 8.240 nan 0.000 0.454 419 R N 0.421 120.895 120.500 -0.044 0.000 2.115 419 R HA 0.057 4.396 4.340 -0.001 0.000 0.226 419 R C 1.730 178.115 176.300 0.142 0.000 1.100 419 R CA 0.974 57.075 56.100 0.003 0.000 0.980 419 R CB -0.067 30.220 30.300 -0.021 0.000 0.875 419 R HN 0.023 nan 8.270 nan 0.000 0.445 420 F N 1.679 121.562 119.950 -0.111 0.000 2.234 420 F HA -0.061 4.465 4.527 -0.001 0.000 0.299 420 F C 2.036 177.842 175.800 0.010 0.000 1.087 420 F CA 0.959 58.893 58.000 -0.110 0.000 1.340 420 F CB -0.314 38.531 39.000 -0.259 0.000 1.031 420 F HN -0.089 nan 8.300 nan 0.000 0.500 421 K N -0.271 120.262 120.400 0.222 0.000 2.031 421 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 421 K C 1.956 178.595 176.600 0.066 0.000 1.049 421 K CA 1.260 57.637 56.287 0.150 0.000 0.939 421 K CB -0.255 32.316 32.500 0.118 0.000 0.717 421 K HN -0.003 nan 8.250 nan 0.000 0.438 422 E N 1.724 121.935 120.200 0.018 0.000 2.085 422 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 422 E C 1.874 178.417 176.600 -0.095 0.000 0.994 422 E CA 1.406 57.781 56.400 -0.042 0.000 0.801 422 E CB 0.030 29.684 29.700 -0.077 0.000 0.743 422 E HN 0.134 nan 8.360 nan 0.000 0.453 423 R N 0.071 120.492 120.500 -0.131 0.000 2.094 423 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 423 R C 2.404 178.713 176.300 0.016 0.000 1.137 423 R CA 1.942 57.924 56.100 -0.197 0.000 0.943 423 R CB -0.284 29.936 30.300 -0.133 0.000 0.850 423 R HN 0.335 nan 8.270 nan 0.000 0.433 424 E N 0.254 120.485 120.200 0.052 0.000 2.216 424 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 424 E C 1.883 178.522 176.600 0.065 0.000 0.988 424 E CA 0.539 56.990 56.400 0.084 0.000 0.834 424 E CB 0.008 29.771 29.700 0.106 0.000 0.772 424 E HN 0.271 nan 8.360 nan 0.000 0.479 425 K N 1.453 121.880 120.400 0.046 0.000 2.074 425 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 425 K C 0.385 176.999 176.600 0.024 0.000 1.048 425 K CA 1.224 57.528 56.287 0.028 0.000 0.926 425 K CB -0.196 32.313 32.500 0.015 0.000 0.713 425 K HN -0.067 nan 8.250 nan 0.000 0.444 426 T N 3.158 117.742 114.554 0.052 0.000 2.901 426 T HA 0.077 4.426 4.350 -0.001 0.000 0.301 426 T C -1.744 172.972 174.700 0.028 0.000 1.012 426 T CA -1.360 60.782 62.100 0.069 0.000 1.135 426 T CB 1.404 70.418 68.868 0.242 0.000 0.936 426 T HN 0.223 nan 8.240 nan 0.000 0.539 427 P HA -0.094 nan 4.420 nan 0.000 0.222 427 P C -0.028 177.197 177.300 -0.125 0.000 1.147 427 P CA 0.782 63.777 63.100 -0.174 0.000 0.790 427 P CB -0.078 31.436 31.700 -0.310 0.000 0.780 428 Y N 1.003 121.342 120.300 0.065 0.000 2.605 428 Y HA 0.061 4.611 4.550 -0.001 0.000 0.336 428 Y C 1.858 177.740 175.900 -0.029 0.000 1.111 428 Y CA 0.015 58.103 58.100 -0.019 0.000 1.422 428 Y CB -0.125 38.266 38.460 -0.115 0.000 1.193 428 Y HN -0.151 nan 8.280 nan 0.000 0.526 429 K N 3.077 123.544 120.400 0.112 0.000 2.487 429 K HA -0.058 4.262 4.320 -0.001 0.000 0.192 429 K C 1.801 178.408 176.600 0.012 0.000 1.027 429 K CA 0.152 56.474 56.287 0.058 0.000 1.054 429 K CB 0.177 32.702 32.500 0.042 0.000 0.824 429 K HN 0.717 nan 8.250 nan 0.000 0.510 430 R N -0.689 119.769 120.500 -0.069 0.000 2.189 430 R HA -0.105 4.234 4.340 -0.001 0.000 0.218 430 R C 0.900 177.164 176.300 -0.061 0.000 1.074 430 R CA 1.148 57.172 56.100 -0.126 0.000 0.991 430 R CB -0.258 29.894 30.300 -0.247 0.000 0.883 430 R HN 0.109 nan 8.270 nan 0.000 0.457 431 Y N 1.372 121.687 120.300 0.025 0.000 2.397 431 Y HA 0.202 4.751 4.550 -0.001 0.000 0.292 431 Y C 0.636 176.520 175.900 -0.027 0.000 1.115 431 Y CA -0.587 57.514 58.100 0.002 0.000 1.208 431 Y CB -0.224 38.257 38.460 0.035 0.000 1.046 431 Y HN -0.073 nan 8.280 nan 0.000 0.552 432 K N 1.752 122.242 120.400 0.149 0.000 2.441 432 K HA -0.095 4.225 4.320 -0.001 0.000 0.273 432 K C -0.388 176.219 176.600 0.012 0.000 1.090 432 K CA -0.007 56.328 56.287 0.081 0.000 1.158 432 K CB -0.077 32.463 32.500 0.067 0.000 0.847 432 K HN 0.018 nan 8.250 nan 0.000 0.483 433 I N 5.412 125.959 120.570 -0.037 0.000 2.505 433 I HA -0.062 4.108 4.170 -0.001 0.000 0.287 433 I C 1.310 177.388 176.117 -0.066 0.000 1.104 433 I CA 0.364 61.535 61.300 -0.215 0.000 1.387 433 I CB -0.078 37.633 38.000 -0.482 0.000 1.404 433 I HN 0.749 nan 8.210 nan 0.000 0.528 434 T N 2.163 116.656 114.554 -0.101 0.000 2.754 434 T HA 0.088 4.437 4.350 -0.001 0.000 0.286 434 T C 1.184 175.949 174.700 0.108 0.000 0.997 434 T CA -0.464 61.644 62.100 0.014 0.000 0.982 434 T CB 1.148 70.013 68.868 -0.004 0.000 1.027 434 T HN 0.662 nan 8.240 nan 0.000 0.529 435 E N 0.358 120.629 120.200 0.119 0.000 2.160 435 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 435 E C 1.992 178.697 176.600 0.176 0.000 0.991 435 E CA 1.680 58.174 56.400 0.157 0.000 0.810 435 E CB -0.049 29.714 29.700 0.105 0.000 0.742 435 E HN 0.897 nan 8.360 nan 0.000 0.466 436 E N 0.508 120.782 120.200 0.123 0.000 2.122 436 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 436 E C 1.405 178.076 176.600 0.118 0.000 0.977 436 E CA 1.171 57.645 56.400 0.125 0.000 0.820 436 E CB -0.189 29.576 29.700 0.108 0.000 0.770 436 E HN 0.274 nan 8.360 nan 0.000 0.462 437 D N -0.235 120.183 120.400 0.031 0.000 2.340 437 D HA -0.094 4.546 4.640 -0.001 0.000 0.220 437 D C 0.777 177.059 176.300 -0.030 0.000 1.039 437 D CA -0.119 53.867 54.000 -0.023 0.000 0.866 437 D CB -0.357 40.362 40.800 -0.135 0.000 0.913 437 D HN 0.388 nan 8.370 nan 0.000 0.523 438 W N 1.447 122.824 121.300 0.128 0.000 2.576 438 W HA 0.175 4.834 4.660 -0.001 0.000 0.270 438 W C 2.605 179.213 176.519 0.147 0.000 1.255 438 W CA -0.134 57.313 57.345 0.170 0.000 1.314 438 W CB 0.214 29.739 29.460 0.108 0.000 1.101 438 W HN -0.107 nan 8.180 nan 0.000 0.595 439 R N 0.135 120.830 120.500 0.324 0.000 2.062 439 R HA -0.081 4.259 4.340 -0.001 0.000 0.229 439 R C 1.809 178.236 176.300 0.213 0.000 1.128 439 R CA 1.313 57.554 56.100 0.235 0.000 0.960 439 R CB -0.781 29.629 30.300 0.183 0.000 0.855 439 R HN 0.077 nan 8.270 nan 0.000 0.432 440 N N 1.054 119.868 118.700 0.191 0.000 2.258 440 N HA -0.208 4.531 4.740 -0.001 0.000 0.187 440 N C 1.671 177.301 175.510 0.200 0.000 1.012 440 N CA 1.089 54.247 53.050 0.181 0.000 0.870 440 N CB -0.244 38.299 38.487 0.093 0.000 0.977 440 N HN 0.261 nan 8.380 nan 0.000 0.434 441 R N 0.975 121.609 120.500 0.224 0.000 2.115 441 R HA -0.071 4.269 4.340 -0.001 0.000 0.230 441 R C 0.176 176.647 176.300 0.284 0.000 1.111 441 R CA 1.280 57.540 56.100 0.266 0.000 0.976 441 R CB 0.080 30.506 30.300 0.209 0.000 0.870 441 R HN 0.026 nan 8.270 nan 0.000 0.445 442 D N 0.292 120.841 120.400 0.248 0.000 2.349 442 D HA -0.026 4.613 4.640 -0.001 0.000 0.224 442 D C 0.348 176.770 176.300 0.202 0.000 1.029 442 D CA 0.832 54.954 54.000 0.204 0.000 0.879 442 D CB 0.350 41.253 40.800 0.171 0.000 0.906 442 D HN 0.304 nan 8.370 nan 0.000 0.528 443 K N -0.419 120.128 120.400 0.245 0.000 2.455 443 K HA 0.058 4.378 4.320 -0.001 0.000 0.206 443 K C 1.217 178.008 176.600 0.318 0.000 1.027 443 K CA -0.534 55.895 56.287 0.235 0.000 1.113 443 K CB 0.545 33.187 32.500 0.236 0.000 0.850 443 K HN 0.093 nan 8.250 nan 0.000 0.503 444 W N 2.488 123.872 121.300 0.139 0.000 2.318 444 W HA -0.262 4.398 4.660 -0.001 0.000 0.313 444 W C 0.408 176.998 176.519 0.118 0.000 1.221 444 W CA 1.951 59.373 57.345 0.128 0.000 1.266 444 W CB 0.057 29.550 29.460 0.055 0.000 1.150 444 W HN 0.167 nan 8.180 nan 0.000 0.496 445 D N -0.278 120.323 120.400 0.334 0.000 2.269 445 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 445 D C 2.201 178.513 176.300 0.020 0.000 0.963 445 D CA 1.107 55.215 54.000 0.180 0.000 0.864 445 D CB -0.366 40.531 40.800 0.161 0.000 0.936 445 D HN 0.395 nan 8.370 nan 0.000 0.505 446 Q N -0.957 118.842 119.800 -0.002 0.000 2.167 446 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 446 Q C 1.513 177.336 176.000 -0.295 0.000 0.970 446 Q CA 0.869 56.579 55.803 -0.154 0.000 0.855 446 Q CB -0.050 28.575 28.738 -0.190 0.000 0.911 446 Q HN 0.443 nan 8.270 nan 0.000 0.438 447 Y N -0.501 119.661 120.300 -0.231 0.000 2.314 447 Y HA -0.161 4.388 4.550 -0.001 0.000 0.293 447 Y C 2.225 177.889 175.900 -0.393 0.000 1.129 447 Y CA 0.599 58.506 58.100 -0.321 0.000 1.201 447 Y CB 0.009 38.271 38.460 -0.329 0.000 0.999 447 Y HN -0.096 nan 8.280 nan 0.000 0.541 448 V N -0.035 119.750 119.914 -0.215 0.000 2.295 448 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 448 V C 1.823 177.784 176.094 -0.222 0.000 1.049 448 V CA 2.098 64.269 62.300 -0.214 0.000 1.024 448 V CB -0.509 31.268 31.823 -0.077 0.000 0.648 448 V HN 0.336 nan 8.190 nan 0.000 0.447 449 D N 0.433 120.724 120.400 -0.182 0.000 2.117 449 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 449 D C 2.201 178.356 176.300 -0.242 0.000 0.987 449 D CA 1.741 55.634 54.000 -0.178 0.000 0.829 449 D CB -0.296 40.419 40.800 -0.142 0.000 0.961 449 D HN 0.447 nan 8.370 nan 0.000 0.460 450 A N 0.462 123.092 122.820 -0.316 0.000 1.897 450 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 450 A C 2.520 179.872 177.584 -0.386 0.000 1.181 450 A CA 0.952 52.772 52.037 -0.361 0.000 0.620 450 A CB -0.595 18.118 19.000 -0.478 0.000 0.821 450 A HN 0.137 nan 8.150 nan 0.000 0.443 451 V N 0.042 119.645 119.914 -0.518 0.000 2.358 451 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 451 V C 2.823 178.554 176.094 -0.605 0.000 1.047 451 V CA 1.828 63.660 62.300 -0.780 0.000 1.035 451 V CB -1.485 29.596 31.823 -1.236 0.000 0.658 451 V HN 0.595 nan 8.190 nan 0.000 0.452 452 G N -0.049 108.494 108.800 -0.428 0.000 2.446 452 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 452 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 452 G C 0.623 175.361 174.900 -0.269 0.000 1.168 452 G CA 0.785 45.700 45.100 -0.308 0.000 0.771 452 G HN 0.493 nan 8.290 nan 0.000 0.551 456 D N 1.100 121.418 120.400 -0.137 0.000 2.133 456 D HA -0.204 4.435 4.640 -0.001 0.000 0.195 456 D C 2.104 178.370 176.300 -0.058 0.000 0.997 456 D CA 1.915 55.860 54.000 -0.091 0.000 0.840 456 D CB 0.117 40.843 40.800 -0.124 0.000 0.947 456 D HN 0.240 nan 8.370 nan 0.000 0.452 457 R N -1.240 119.201 120.500 -0.098 0.000 2.210 457 R HA 0.086 4.425 4.340 -0.001 0.000 0.203 457 R C 1.483 177.856 176.300 0.121 0.000 1.010 457 R CA 1.411 57.465 56.100 -0.076 0.000 1.008 457 R CB 0.179 30.245 30.300 -0.391 0.000 0.923 457 R HN 0.412 nan 8.270 nan 0.000 0.469 458 T N -4.145 110.551 114.554 0.237 0.000 3.111 458 T HA 0.155 4.504 4.350 -0.001 0.000 0.284 458 T C 0.439 175.378 174.700 0.398 0.000 0.983 458 T CA -0.287 62.051 62.100 0.398 0.000 0.900 458 T CB 0.405 69.697 68.868 0.706 0.000 1.132 458 T HN -0.157 nan 8.240 nan 0.000 0.531 459 S N 3.429 119.334 115.700 0.342 0.000 2.681 459 S HA 0.471 4.941 4.470 -0.001 0.000 0.313 459 S C 0.455 175.134 174.600 0.131 0.000 1.137 459 S CA -0.468 57.902 58.200 0.283 0.000 1.045 459 S CB -0.526 62.836 63.200 0.270 0.000 1.208 459 S HN 0.703 nan 8.310 nan 0.000 0.523 460 T N 1.135 115.741 114.554 0.087 0.000 2.948 460 T HA 0.435 4.784 4.350 -0.001 0.000 0.285 460 T C 1.048 175.762 174.700 0.022 0.000 1.019 460 T CA -0.733 61.402 62.100 0.057 0.000 1.013 460 T CB 1.171 70.076 68.868 0.062 0.000 1.117 460 T HN 0.437 nan 8.240 nan 0.000 0.533 461 E N 0.178 120.389 120.200 0.018 0.000 2.085 461 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 461 E C 1.693 178.285 176.600 -0.013 0.000 0.994 461 E CA 1.398 57.800 56.400 0.003 0.000 0.801 461 E CB -0.483 29.223 29.700 0.009 0.000 0.743 461 E HN 0.710 nan 8.360 nan 0.000 0.453 462 I N -0.120 120.444 120.570 -0.009 0.000 2.252 462 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 462 I C 0.698 176.782 176.117 -0.056 0.000 1.102 462 I CA 0.958 62.244 61.300 -0.023 0.000 1.385 462 I CB 0.026 38.020 38.000 -0.008 0.000 1.064 462 I HN 0.137 nan 8.210 nan 0.000 0.414 463 A N 1.757 124.540 122.820 -0.061 0.000 2.943 463 A HA 0.476 4.795 4.320 -0.001 0.000 0.327 463 A C -2.625 174.869 177.584 -0.151 0.000 1.141 463 A CA -1.214 50.748 52.037 -0.126 0.000 0.773 463 A CB -0.061 18.863 19.000 -0.126 0.000 1.143 463 A HN -0.108 nan 8.150 nan 0.000 0.463 464 P HA 0.147 nan 4.420 nan 0.000 0.275 464 P C -0.587 176.591 177.300 -0.203 0.000 1.228 464 P CA -0.028 63.014 63.100 -0.097 0.000 0.786 464 P CB 0.492 32.158 31.700 -0.056 0.000 0.927 465 W N 1.215 122.450 121.300 -0.108 0.000 2.238 465 W HA 0.221 4.880 4.660 -0.001 0.000 0.321 465 W C 0.358 176.812 176.519 -0.109 0.000 1.293 465 W CA 0.443 57.703 57.345 -0.141 0.000 1.204 465 W CB 0.539 29.923 29.460 -0.127 0.000 1.167 465 W HN 0.161 nan 8.180 nan 0.000 0.553 466 T N 5.441 120.085 114.554 0.150 0.000 2.772 466 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 466 T C -0.287 174.598 174.700 0.308 0.000 0.994 466 T CA -0.709 61.481 62.100 0.150 0.000 0.951 466 T CB 0.231 69.120 68.868 0.036 0.000 0.933 466 T HN 0.074 nan 8.240 nan 0.000 0.447 467 L N 3.624 125.010 121.223 0.271 0.000 2.278 467 L HA 0.446 4.785 4.340 -0.001 0.000 0.287 467 L C -0.128 176.909 176.870 0.278 0.000 1.072 467 L CA -0.868 54.153 54.840 0.302 0.000 0.819 467 L CB 0.617 42.808 42.059 0.221 0.000 1.176 467 L HN 0.324 nan 8.230 nan 0.000 0.435 468 V N 2.919 122.999 119.914 0.277 0.000 2.350 468 V HA 0.152 4.272 4.120 -0.001 0.000 0.276 468 V C 0.067 176.288 176.094 0.212 0.000 1.028 468 V CA -0.758 61.683 62.300 0.234 0.000 0.860 468 V CB 1.276 33.198 31.823 0.165 0.000 0.990 468 V HN 0.649 nan 8.190 nan 0.000 0.453 469 E N 3.487 123.855 120.200 0.280 0.000 2.159 469 E HA 0.396 4.746 4.350 -0.001 0.000 0.272 469 E C 0.694 177.402 176.600 0.181 0.000 1.138 469 E CA 0.290 56.797 56.400 0.178 0.000 0.915 469 E CB 0.968 30.707 29.700 0.065 0.000 1.028 469 E HN 0.788 nan 8.360 nan 0.000 0.423 470 A N 3.636 126.512 122.820 0.094 0.000 2.431 470 A HA 0.088 4.408 4.320 -0.001 0.000 0.239 470 A C 1.214 178.813 177.584 0.025 0.000 1.230 470 A CA -0.294 51.783 52.037 0.066 0.000 0.928 470 A CB 0.135 19.134 19.000 -0.001 0.000 1.006 470 A HN 0.369 nan 8.150 nan 0.000 0.520 471 N N 1.172 119.878 118.700 0.010 0.000 2.192 471 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 471 N C 0.059 175.556 175.510 -0.021 0.000 1.013 471 N CA 1.402 54.440 53.050 -0.019 0.000 0.863 471 N CB -0.139 38.327 38.487 -0.034 0.000 0.990 471 N HN 0.605 nan 8.380 nan 0.000 0.430 472 D N -0.333 120.074 120.400 0.012 0.000 2.427 472 D HA 0.210 4.849 4.640 -0.001 0.000 0.226 472 D C 0.482 176.817 176.300 0.059 0.000 1.076 472 D CA -0.322 53.698 54.000 0.033 0.000 0.849 472 D CB 0.804 41.663 40.800 0.098 0.000 1.052 472 D HN -0.160 nan 8.370 nan 0.000 0.515 473 K N 1.904 122.295 120.400 -0.015 0.000 2.113 473 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 473 K C 1.787 178.355 176.600 -0.054 0.000 1.047 473 K CA 1.253 57.515 56.287 -0.041 0.000 0.928 473 K CB 0.189 32.635 32.500 -0.091 0.000 0.716 473 K HN 0.381 nan 8.250 nan 0.000 0.446 474 R N -0.576 119.844 120.500 -0.132 0.000 2.066 474 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 474 R C 2.228 178.603 176.300 0.125 0.000 1.131 474 R CA 1.539 57.485 56.100 -0.258 0.000 0.955 474 R CB -0.411 29.630 30.300 -0.430 0.000 0.851 474 R HN 0.196 nan 8.270 nan 0.000 0.432 475 F N 1.632 121.598 119.950 0.027 0.000 2.075 475 F HA -0.169 4.357 4.527 -0.001 0.000 0.297 475 F C 2.343 178.169 175.800 0.044 0.000 1.113 475 F CA 1.459 59.492 58.000 0.055 0.000 1.218 475 F CB -0.375 38.655 39.000 0.050 0.000 0.984 475 F HN -0.004 nan 8.300 nan 0.000 0.472 476 A N 0.871 123.828 122.820 0.229 0.000 1.873 476 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 476 A C 2.275 179.838 177.584 -0.035 0.000 1.193 476 A CA 2.225 54.317 52.037 0.091 0.000 0.629 476 A CB -0.928 18.127 19.000 0.092 0.000 0.826 476 A HN 0.503 nan 8.150 nan 0.000 0.447 477 R N -0.901 119.606 120.500 0.011 0.000 2.083 477 R HA -0.100 4.239 4.340 -0.001 0.000 0.237 477 R C 2.037 178.321 176.300 -0.028 0.000 1.137 477 R CA 1.595 57.703 56.100 0.014 0.000 0.951 477 R CB -0.627 29.754 30.300 0.135 0.000 0.851 477 R HN 0.404 nan 8.270 nan 0.000 0.434 478 V N 1.319 121.220 119.914 -0.020 0.000 2.358 478 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 478 V C 2.341 178.339 176.094 -0.160 0.000 1.047 478 V CA 1.754 64.002 62.300 -0.086 0.000 1.035 478 V CB -0.465 31.314 31.823 -0.073 0.000 0.658 478 V HN 0.317 nan 8.190 nan 0.000 0.452 479 K N 0.088 120.332 120.400 -0.259 0.000 2.063 479 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 479 K C 2.062 178.593 176.600 -0.116 0.000 1.048 479 K CA 1.605 57.749 56.287 -0.238 0.000 0.928 479 K CB -0.207 32.084 32.500 -0.349 0.000 0.713 479 K HN 0.300 nan 8.250 nan 0.000 0.442 480 V N 1.522 121.312 119.914 -0.208 0.000 2.261 480 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 480 V C 2.347 178.369 176.094 -0.119 0.000 1.047 480 V CA 1.729 63.774 62.300 -0.426 0.000 1.015 480 V CB -0.340 31.156 31.823 -0.546 0.000 0.642 480 V HN 0.325 nan 8.190 nan 0.000 0.446 481 L N -0.575 120.601 121.223 -0.078 0.000 2.017 481 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 481 L C 2.746 179.607 176.870 -0.014 0.000 1.073 481 L CA 1.962 56.788 54.840 -0.023 0.000 0.745 481 L CB -0.532 41.500 42.059 -0.044 0.000 0.894 481 L HN 0.225 nan 8.230 nan 0.000 0.432 482 R N -0.732 119.745 120.500 -0.038 0.000 2.105 482 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 482 R C 2.168 178.463 176.300 -0.008 0.000 1.135 482 R CA 2.006 58.083 56.100 -0.038 0.000 0.967 482 R CB -0.240 30.023 30.300 -0.061 0.000 0.861 482 R HN 0.318 nan 8.270 nan 0.000 0.442 483 T N 1.141 115.727 114.554 0.054 0.000 2.708 483 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 483 T C 1.841 176.568 174.700 0.044 0.000 1.037 483 T CA 1.547 63.698 62.100 0.085 0.000 1.146 483 T CB -0.168 68.849 68.868 0.248 0.000 0.865 483 T HN 0.184 nan 8.240 nan 0.000 0.435 484 I N 1.755 122.396 120.570 0.117 0.000 2.118 484 I HA -0.281 3.888 4.170 -0.001 0.000 0.241 484 I C 2.486 178.550 176.117 -0.089 0.000 1.070 484 I CA 1.232 62.545 61.300 0.021 0.000 1.327 484 I CB -0.471 37.570 38.000 0.068 0.000 1.034 484 I HN 0.197 nan 8.210 nan 0.000 0.405 485 N N 0.832 119.484 118.700 -0.079 0.000 2.069 485 N HA -0.190 4.550 4.740 -0.001 0.000 0.191 485 N C 1.464 176.897 175.510 -0.129 0.000 1.031 485 N CA 1.534 54.515 53.050 -0.116 0.000 0.852 485 N CB -0.620 37.816 38.487 -0.084 0.000 1.018 485 N HN 0.340 nan 8.380 nan 0.000 0.423 486 D N 0.819 121.163 120.400 -0.093 0.000 2.123 486 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 486 D C 1.807 178.028 176.300 -0.132 0.000 0.992 486 D CA 1.234 55.178 54.000 -0.094 0.000 0.833 486 D CB -0.347 40.414 40.800 -0.064 0.000 0.954 486 D HN 0.265 nan 8.370 nan 0.000 0.455 487 A N 0.520 123.254 122.820 -0.144 0.000 1.898 487 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 487 A C 2.386 179.817 177.584 -0.255 0.000 1.181 487 A CA 0.868 52.799 52.037 -0.176 0.000 0.620 487 A CB -0.643 18.255 19.000 -0.170 0.000 0.819 487 A HN 0.193 nan 8.150 nan 0.000 0.442 488 I N -0.387 119.996 120.570 -0.312 0.000 2.179 488 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 488 I C 2.488 178.174 176.117 -0.718 0.000 1.088 488 I CA 1.600 62.587 61.300 -0.521 0.000 1.357 488 I CB -0.559 37.149 38.000 -0.487 0.000 1.051 488 I HN 0.408 nan 8.210 nan 0.000 0.409 489 E N 1.088 121.019 120.200 -0.448 0.000 2.097 489 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 489 E C 2.347 178.830 176.600 -0.196 0.000 1.000 489 E CA 1.419 57.643 56.400 -0.294 0.000 0.804 489 E CB -0.249 29.371 29.700 -0.132 0.000 0.740 489 E HN 0.546 nan 8.360 nan 0.000 0.454 490 A N 1.672 124.382 122.820 -0.182 0.000 1.883 490 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 490 A C 2.454 179.976 177.584 -0.103 0.000 1.186 490 A CA 1.872 53.840 52.037 -0.114 0.000 0.624 490 A CB -0.795 18.140 19.000 -0.108 0.000 0.822 490 A HN 0.308 nan 8.150 nan 0.000 0.444 491 A N -1.033 121.670 122.820 -0.196 0.000 1.892 491 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 491 A C 2.097 179.687 177.584 0.010 0.000 1.188 491 A CA 1.874 53.799 52.037 -0.187 0.000 0.631 491 A CB -0.936 17.785 19.000 -0.465 0.000 0.822 491 A HN 0.585 nan 8.150 nan 0.000 0.447 492 Y N 0.091 120.341 120.300 -0.084 0.000 2.224 492 Y HA -0.126 4.423 4.550 -0.001 0.000 0.289 492 Y C 2.256 178.164 175.900 0.012 0.000 1.146 492 Y CA 1.173 59.275 58.100 0.003 0.000 1.182 492 Y CB -0.705 37.758 38.460 0.004 0.000 0.983 492 Y HN 0.352 nan 8.280 nan 0.000 0.524 493 K N 0.064 120.552 120.400 0.146 0.000 2.288 493 K HA -0.140 4.179 4.320 -0.001 0.000 0.201 493 K C 2.101 178.739 176.600 0.063 0.000 1.048 493 K CA 0.931 57.267 56.287 0.081 0.000 0.956 493 K CB 0.008 32.532 32.500 0.039 0.000 0.746 493 K HN 0.183 nan 8.250 nan 0.000 0.461 494 K N 0.902 121.342 120.400 0.066 0.000 2.186 494 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 494 K C -0.117 176.527 176.600 0.073 0.000 1.052 494 K CA 0.528 56.849 56.287 0.056 0.000 0.965 494 K CB 0.319 32.845 32.500 0.043 0.000 0.746 494 K HN 0.023 nan 8.250 nan 0.000 0.457 495 D N 2.148 122.617 120.400 0.116 0.000 2.382 495 D HA 0.001 4.641 4.640 -0.001 0.000 0.240 495 D C 0.190 176.522 176.300 0.053 0.000 1.146 495 D CA 0.331 54.391 54.000 0.100 0.000 0.897 495 D CB 0.751 41.643 40.800 0.155 0.000 1.197 495 D HN 0.040 nan 8.370 nan 0.000 0.432 496 K N 0.000 120.414 120.400 0.024 0.000 2.780 496 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 496 K CA 0.000 56.292 56.287 0.008 0.000 0.838 496 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543