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 2r5e_1_A DATA FIRST_RESID 11 DATA SEQUENCE NKFDLPKRYQ GSTKSVWVEY IQLAAQYKPL NLGQGFPDYH APKYALNALA DATA SEQUENCE AAANSPDPLA NQYTRGFGHP RLVQALSKLY SQLVDRTINP MTEVLVTVGA DATA SEQUENCE YEALYATIQG HVDEGDEVII IEPFFDCYEP MVKAAGGIPR FIPLKPNKTG DATA SEQUENCE GTISSADWVL DNNELEALFN EKTKMIIINT PHNPLGKVMD RAELEVVANL DATA SEQUENCE CKKWNVLCVS DEVYEHMVFE PFEHIRICTL PGMWERTITI GSAGKTFSLT DATA SEQUENCE GWKIGWAYGP EALLKNLQMV HQNCVYTCAT PIQEAIAVGF ETELKRLKSP DATA SEQUENCE ECYFNSISGE LMAKRDYMAS FLAEVGMNPT VPQGGYFMVA DWSSLDSKVD DATA SEQUENCE LTQETDARKD YRFTKWMTKS VGLQGIPPSA FYSEPNKHLG EDFVRYCFFK DATA SEQUENCE KDENLQKAAE ILRKWKGSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 174.984 175.510 -0.877 0.000 1.280 11 N CA 0.000 52.412 53.050 -1.063 0.000 0.885 11 N CB 0.000 38.248 38.487 -0.399 0.000 1.341 12 K N 1.147 121.244 120.400 -0.505 0.000 2.379 12 K HA 0.199 4.516 4.320 -0.006 0.000 0.284 12 K C -0.552 175.757 176.600 -0.484 0.000 1.044 12 K CA 0.167 56.257 56.287 -0.328 0.000 0.974 12 K CB 0.146 32.560 32.500 -0.143 0.000 0.962 12 K HN -0.014 nan 8.250 nan 0.000 0.474 13 F N 2.366 122.325 119.950 0.014 0.000 2.819 13 F HA 0.202 4.726 4.527 -0.006 0.000 0.294 13 F C 0.049 175.859 175.800 0.017 0.000 1.166 13 F CA -0.752 57.257 58.000 0.015 0.000 1.374 13 F CB -0.062 38.944 39.000 0.010 0.000 0.956 13 F HN 0.518 nan 8.300 nan 0.000 0.509 14 D N 0.795 121.251 120.400 0.093 0.000 2.362 14 D HA 0.056 4.692 4.640 -0.006 0.000 0.238 14 D C 0.658 177.008 176.300 0.083 0.000 1.212 14 D CA 0.112 54.157 54.000 0.076 0.000 0.902 14 D CB 0.799 41.623 40.800 0.040 0.000 1.180 14 D HN 0.038 nan 8.370 nan 0.000 0.445 15 L N 1.887 123.160 121.223 0.083 0.000 2.543 15 L HA 0.063 4.400 4.340 -0.006 0.000 0.285 15 L C -1.689 175.250 176.870 0.115 0.000 1.236 15 L CA -1.149 53.754 54.840 0.105 0.000 0.871 15 L CB -0.345 41.787 42.059 0.122 0.000 1.121 15 L HN 0.231 nan 8.230 nan 0.000 0.501 16 P HA -0.004 nan 4.420 nan 0.000 0.270 16 P C 0.352 177.729 177.300 0.129 0.000 1.223 16 P CA -0.425 62.757 63.100 0.136 0.000 0.785 16 P CB 0.515 32.321 31.700 0.177 0.000 0.923 17 K N 2.016 122.462 120.400 0.076 0.000 2.113 17 K HA -0.226 4.090 4.320 -0.006 0.000 0.208 17 K C 1.697 178.314 176.600 0.027 0.000 1.047 17 K CA 1.579 57.893 56.287 0.046 0.000 0.928 17 K CB -0.075 32.439 32.500 0.024 0.000 0.716 17 K HN 0.294 nan 8.250 nan 0.000 0.446 18 R N -0.968 119.536 120.500 0.007 0.000 2.139 18 R HA -0.173 4.164 4.340 -0.006 0.000 0.243 18 R C 1.132 177.294 176.300 -0.230 0.000 1.145 18 R CA 1.613 57.635 56.100 -0.130 0.000 0.976 18 R CB -0.170 30.006 30.300 -0.207 0.000 0.866 18 R HN 0.295 nan 8.270 nan 0.000 0.449 19 Y N -0.429 119.905 120.300 0.058 0.000 2.584 19 Y HA 0.062 4.610 4.550 -0.003 0.000 0.254 19 Y C 1.834 177.766 175.900 0.054 0.000 1.177 19 Y CA -0.432 57.707 58.100 0.065 0.000 1.216 19 Y CB 0.371 38.874 38.460 0.072 0.000 1.172 19 Y HN -0.017 nan 8.280 nan 0.000 0.529 20 Q N 0.877 120.761 119.800 0.140 0.000 2.077 20 Q HA -0.149 4.188 4.340 -0.006 0.000 0.206 20 Q C 2.315 178.371 176.000 0.093 0.000 0.989 20 Q CA 2.375 58.239 55.803 0.102 0.000 0.853 20 Q CB -0.696 28.079 28.738 0.061 0.000 0.907 20 Q HN 0.477 nan 8.270 nan 0.000 0.418 21 G N -0.388 108.465 108.800 0.088 0.000 2.559 21 G HA2 -0.058 3.899 3.960 -0.006 0.000 0.216 21 G HA3 -0.058 3.899 3.960 -0.006 0.000 0.216 21 G C 0.242 175.197 174.900 0.092 0.000 1.126 21 G CA 0.382 45.528 45.100 0.077 0.000 0.778 21 G HN 0.325 nan 8.290 nan 0.000 0.543 22 S N 0.135 115.915 115.700 0.133 0.000 2.544 22 S HA 0.345 4.811 4.470 -0.006 0.000 0.290 22 S C 0.387 175.045 174.600 0.096 0.000 1.276 22 S CA 0.077 58.367 58.200 0.149 0.000 1.075 22 S CB 1.188 64.522 63.200 0.224 0.000 0.849 22 S HN 0.293 nan 8.310 nan 0.000 0.494 23 T N 2.306 116.911 114.554 0.085 0.000 2.926 23 T HA 0.368 4.714 4.350 -0.006 0.000 0.289 23 T C -0.788 173.951 174.700 0.064 0.000 1.054 23 T CA -1.202 60.933 62.100 0.058 0.000 1.015 23 T CB 0.475 69.364 68.868 0.035 0.000 1.167 23 T HN 0.590 nan 8.240 nan 0.000 0.526 24 K N 2.381 122.813 120.400 0.053 0.000 2.484 24 K HA 0.188 4.505 4.320 -0.006 0.000 0.280 24 K C 0.578 177.218 176.600 0.066 0.000 1.013 24 K CA -0.289 56.034 56.287 0.060 0.000 1.029 24 K CB 0.043 32.575 32.500 0.053 0.000 0.902 24 K HN 0.646 nan 8.250 nan 0.000 0.481 25 S N 1.314 117.063 115.700 0.081 0.000 2.589 25 S HA -0.011 4.455 4.470 -0.006 0.000 0.265 25 S C 1.607 176.192 174.600 -0.025 0.000 1.342 25 S CA -0.424 57.805 58.200 0.048 0.000 1.005 25 S CB 0.743 64.028 63.200 0.143 0.000 0.909 25 S HN 0.406 nan 8.310 nan 0.000 0.555 26 V N 0.497 120.253 119.914 -0.264 0.000 2.453 26 V HA -0.233 3.883 4.120 -0.006 0.000 0.252 26 V C 1.988 177.915 176.094 -0.277 0.000 1.068 26 V CA 2.070 64.102 62.300 -0.446 0.000 1.070 26 V CB -1.663 29.429 31.823 -1.218 0.000 0.664 26 V HN 0.938 nan 8.190 nan 0.000 0.461 27 W N -0.103 121.267 121.300 0.116 0.000 2.444 27 W HA -0.011 4.644 4.660 -0.007 0.000 0.308 27 W C 2.649 179.245 176.519 0.127 0.000 1.183 27 W CA 0.964 58.390 57.345 0.135 0.000 1.340 27 W CB -0.914 28.622 29.460 0.127 0.000 1.138 27 W HN 0.063 nan 8.180 nan 0.000 0.510 28 V N 1.038 121.125 119.914 0.288 0.000 2.469 28 V HA -0.324 3.792 4.120 -0.006 0.000 0.251 28 V C 1.883 178.058 176.094 0.134 0.000 1.064 28 V CA 2.746 65.150 62.300 0.174 0.000 1.066 28 V CB -0.429 31.460 31.823 0.110 0.000 0.667 28 V HN 0.366 nan 8.190 nan 0.000 0.461 29 E N -1.297 118.980 120.200 0.129 0.000 2.047 29 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 29 E C 2.027 178.615 176.600 -0.019 0.000 0.987 29 E CA 1.802 58.232 56.400 0.050 0.000 0.799 29 E CB -0.386 29.352 29.700 0.062 0.000 0.752 29 E HN 0.805 nan 8.360 nan 0.000 0.449 30 Y N -0.365 119.960 120.300 0.042 0.000 2.365 30 Y HA -0.057 4.489 4.550 -0.006 0.000 0.293 30 Y C 2.030 178.008 175.900 0.130 0.000 1.119 30 Y CA 0.287 58.423 58.100 0.060 0.000 1.203 30 Y CB 0.166 38.638 38.460 0.021 0.000 1.026 30 Y HN 0.103 nan 8.280 nan 0.000 0.549 31 I N 0.205 120.953 120.570 0.297 0.000 2.163 31 I HA -0.342 3.824 4.170 -0.006 0.000 0.243 31 I C 2.525 178.712 176.117 0.118 0.000 1.085 31 I CA 1.573 63.002 61.300 0.216 0.000 1.347 31 I CB -0.758 37.363 38.000 0.202 0.000 1.044 31 I HN 0.253 nan 8.210 nan 0.000 0.408 32 Q N -0.050 119.796 119.800 0.076 0.000 2.050 32 Q HA -0.220 4.117 4.340 -0.006 0.000 0.202 32 Q C 2.382 178.387 176.000 0.007 0.000 0.980 32 Q CA 1.503 57.322 55.803 0.025 0.000 0.840 32 Q CB -0.153 28.589 28.738 0.008 0.000 0.898 32 Q HN 0.367 nan 8.270 nan 0.000 0.424 33 L N 0.300 121.509 121.223 -0.023 0.000 1.997 33 L HA -0.290 4.046 4.340 -0.006 0.000 0.216 33 L C 2.390 179.311 176.870 0.085 0.000 1.074 33 L CA 2.132 56.968 54.840 -0.006 0.000 0.763 33 L CB -0.620 41.312 42.059 -0.211 0.000 0.890 33 L HN 0.289 nan 8.230 nan 0.000 0.434 34 A N -1.179 121.695 122.820 0.089 0.000 1.898 34 A HA -0.113 4.204 4.320 -0.006 0.000 0.216 34 A C 2.427 180.058 177.584 0.079 0.000 1.181 34 A CA 1.593 53.699 52.037 0.115 0.000 0.620 34 A CB -0.943 18.154 19.000 0.163 0.000 0.819 34 A HN 0.442 nan 8.150 nan 0.000 0.442 35 A N -0.737 122.113 122.820 0.049 0.000 1.972 35 A HA -0.194 4.123 4.320 -0.006 0.000 0.219 35 A C 2.173 179.734 177.584 -0.039 0.000 1.169 35 A CA 1.802 53.845 52.037 0.010 0.000 0.635 35 A CB -0.479 18.521 19.000 0.000 0.000 0.810 35 A HN 0.700 nan 8.150 nan 0.000 0.446 36 Q N -1.873 117.883 119.800 -0.074 0.000 2.020 36 Q HA -0.131 4.205 4.340 -0.006 0.000 0.198 36 Q C 1.443 177.253 176.000 -0.316 0.000 0.974 36 Q CA 1.682 57.343 55.803 -0.237 0.000 0.829 36 Q CB -0.165 28.376 28.738 -0.329 0.000 0.894 36 Q HN 0.744 nan 8.270 nan 0.000 0.433 37 Y N -0.088 120.181 120.300 -0.052 0.000 2.478 37 Y HA 0.198 4.745 4.550 -0.006 0.000 0.261 37 Y C -0.085 175.784 175.900 -0.052 0.000 1.127 37 Y CA -0.232 57.829 58.100 -0.065 0.000 1.288 37 Y CB 0.972 39.376 38.460 -0.094 0.000 1.084 37 Y HN -0.067 nan 8.280 nan 0.000 0.530 38 K N 0.415 120.865 120.400 0.083 0.000 3.150 38 K HA -0.156 4.161 4.320 -0.006 0.000 0.267 38 K C -2.811 173.817 176.600 0.047 0.000 1.028 38 K CA 0.315 56.632 56.287 0.049 0.000 0.753 38 K CB -1.863 30.648 32.500 0.019 0.000 1.288 38 K HN 0.365 nan 8.250 nan 0.000 0.473 39 P HA 0.137 nan 4.420 nan 0.000 0.279 39 P C 0.137 177.449 177.300 0.020 0.000 1.276 39 P CA -0.993 62.117 63.100 0.017 0.000 0.801 39 P CB 0.628 32.328 31.700 0.001 0.000 1.127 40 L N 1.709 122.931 121.223 -0.001 0.000 2.698 40 L HA -0.004 4.333 4.340 -0.006 0.000 0.272 40 L C 0.613 177.497 176.870 0.023 0.000 1.154 40 L CA 0.503 55.345 54.840 0.004 0.000 0.964 40 L CB -1.946 40.102 42.059 -0.018 0.000 1.272 40 L HN 0.385 nan 8.230 nan 0.000 0.483 41 N N 4.560 123.279 118.700 0.032 0.000 2.663 41 N HA 0.072 4.809 4.740 -0.006 0.000 0.250 41 N C 0.053 175.557 175.510 -0.010 0.000 1.129 41 N CA -0.665 52.411 53.050 0.043 0.000 0.995 41 N CB 0.316 38.856 38.487 0.088 0.000 1.324 41 N HN 0.518 nan 8.380 nan 0.000 0.512 42 L N 3.097 124.366 121.223 0.076 0.000 2.783 42 L HA 0.325 4.662 4.340 -0.006 0.000 0.236 42 L C 1.437 178.431 176.870 0.207 0.000 1.225 42 L CA 0.026 54.949 54.840 0.138 0.000 1.026 42 L CB 0.094 42.304 42.059 0.252 0.000 1.314 42 L HN 0.557 nan 8.230 nan 0.000 0.489 43 G N -1.324 107.566 108.800 0.150 0.000 2.672 43 G HA2 -0.029 3.927 3.960 -0.006 0.000 0.200 43 G HA3 -0.029 3.927 3.960 -0.006 0.000 0.200 43 G C 0.232 175.295 174.900 0.272 0.000 1.819 43 G CA -0.267 44.956 45.100 0.205 0.000 0.902 43 G HN 0.292 nan 8.290 nan 0.000 0.512 44 Q N 0.720 120.711 119.800 0.318 0.000 2.326 44 Q HA 0.272 4.609 4.340 -0.006 0.000 0.314 44 Q C 0.344 176.468 176.000 0.206 0.000 1.091 44 Q CA 0.053 56.040 55.803 0.308 0.000 0.974 44 Q CB 0.319 29.276 28.738 0.365 0.000 1.220 44 Q HN 0.342 nan 8.270 nan 0.000 0.398 45 G N 4.169 113.208 108.800 0.400 0.000 2.365 45 G HA2 0.452 4.409 3.960 -0.006 0.000 0.293 45 G HA3 0.452 4.409 3.960 -0.006 0.000 0.293 45 G C -1.005 173.929 174.900 0.056 0.000 1.128 45 G CA -0.324 44.872 45.100 0.160 0.000 0.971 45 G HN 0.546 nan 8.290 nan 0.000 0.422 46 F N 1.232 121.017 119.950 -0.275 0.000 2.719 46 F HA 0.717 5.240 4.527 -0.006 0.000 0.309 46 F C -2.964 172.472 175.800 -0.606 0.000 1.138 46 F CA -3.104 54.694 58.000 -0.337 0.000 0.943 46 F CB 1.130 40.013 39.000 -0.195 0.000 1.304 46 F HN 0.266 nan 8.300 nan 0.000 0.445 47 P HA 0.141 nan 4.420 nan 0.000 0.275 47 P C -0.359 176.615 177.300 -0.543 0.000 1.228 47 P CA 0.099 62.454 63.100 -1.241 0.000 0.786 47 P CB 1.400 31.936 31.700 -1.940 0.000 0.927 48 D N 0.444 120.558 120.400 -0.475 0.000 2.347 48 D HA -0.012 4.624 4.640 -0.006 0.000 0.215 48 D C 0.471 176.726 176.300 -0.075 0.000 0.976 48 D CA 0.950 54.870 54.000 -0.135 0.000 0.884 48 D CB -0.043 40.790 40.800 0.054 0.000 0.915 48 D HN 0.470 nan 8.370 nan 0.000 0.526 49 Y N -2.712 117.435 120.300 -0.254 0.000 2.805 49 Y HA 0.462 5.009 4.550 -0.005 0.000 0.323 49 Y C 0.012 175.730 175.900 -0.305 0.000 1.279 49 Y CA -1.372 56.578 58.100 -0.250 0.000 1.103 49 Y CB 0.460 38.869 38.460 -0.084 0.000 1.324 49 Y HN -0.242 nan 8.280 nan 0.000 0.498 50 H N 0.768 119.885 119.070 0.078 0.000 2.562 50 H HA 0.586 5.139 4.556 -0.006 0.000 0.352 50 H C -0.089 175.185 175.328 -0.091 0.000 1.125 50 H CA 0.097 56.117 56.048 -0.046 0.000 1.379 50 H CB 1.603 31.360 29.762 -0.007 0.000 1.464 50 H HN 0.913 nan 8.280 nan 0.000 0.563 51 A N 3.702 126.475 122.820 -0.079 0.000 2.280 51 A HA 0.300 4.617 4.320 -0.006 0.000 0.268 51 A C -2.011 175.435 177.584 -0.230 0.000 1.111 51 A CA -1.386 50.541 52.037 -0.183 0.000 0.814 51 A CB -0.584 18.240 19.000 -0.294 0.000 1.093 51 A HN 0.477 nan 8.150 nan 0.000 0.498 52 P HA 0.086 nan 4.420 nan 0.000 0.262 52 P C 0.309 177.309 177.300 -0.501 0.000 1.182 52 P CA 0.193 62.993 63.100 -0.500 0.000 0.761 52 P CB 0.545 31.712 31.700 -0.887 0.000 0.795 53 K N 3.991 124.240 120.400 -0.252 0.000 2.147 53 K HA -0.191 4.125 4.320 -0.006 0.000 0.205 53 K C 1.683 178.199 176.600 -0.140 0.000 1.049 53 K CA 1.551 57.749 56.287 -0.148 0.000 0.936 53 K CB -0.885 31.585 32.500 -0.049 0.000 0.722 53 K HN 0.545 nan 8.250 nan 0.000 0.446 54 Y N -1.754 118.492 120.300 -0.089 0.000 2.274 54 Y HA 0.022 4.569 4.550 -0.006 0.000 0.290 54 Y C 1.920 177.765 175.900 -0.092 0.000 1.145 54 Y CA 0.834 58.884 58.100 -0.083 0.000 1.203 54 Y CB -1.013 37.391 38.460 -0.092 0.000 0.984 54 Y HN 0.020 nan 8.280 nan 0.000 0.533 55 A N 1.452 123.924 122.820 -0.581 0.000 1.897 55 A HA -0.006 4.311 4.320 -0.006 0.000 0.215 55 A C 2.237 179.814 177.584 -0.013 0.000 1.181 55 A CA 1.482 53.295 52.037 -0.374 0.000 0.620 55 A CB -1.076 17.457 19.000 -0.778 0.000 0.821 55 A HN 0.529 nan 8.150 nan 0.000 0.443 56 L N -0.035 121.138 121.223 -0.083 0.000 2.046 56 L HA -0.215 4.122 4.340 -0.006 0.000 0.208 56 L C 2.275 179.205 176.870 0.100 0.000 1.077 56 L CA 1.265 56.164 54.840 0.099 0.000 0.747 56 L CB -0.713 41.353 42.059 0.012 0.000 0.896 56 L HN 0.322 nan 8.230 nan 0.000 0.432 57 N N 0.354 119.077 118.700 0.037 0.000 2.149 57 N HA -0.167 4.570 4.740 -0.006 0.000 0.188 57 N C 1.861 177.400 175.510 0.048 0.000 1.019 57 N CA 1.602 54.675 53.050 0.037 0.000 0.857 57 N CB -0.331 38.176 38.487 0.034 0.000 0.997 57 N HN 0.349 nan 8.380 nan 0.000 0.426 58 A N 0.547 123.409 122.820 0.071 0.000 1.969 58 A HA -0.044 4.273 4.320 -0.006 0.000 0.218 58 A C 2.183 179.784 177.584 0.028 0.000 1.169 58 A CA 0.739 52.812 52.037 0.062 0.000 0.635 58 A CB -0.527 18.522 19.000 0.083 0.000 0.810 58 A HN 0.220 nan 8.150 nan 0.000 0.445 59 L N -0.139 121.109 121.223 0.043 0.000 2.027 59 L HA -0.026 4.310 4.340 -0.006 0.000 0.206 59 L C 2.684 179.516 176.870 -0.063 0.000 1.074 59 L CA 2.129 56.913 54.840 -0.094 0.000 0.745 59 L CB -0.935 41.025 42.059 -0.166 0.000 0.898 59 L HN 0.334 nan 8.230 nan 0.000 0.433 60 A N -0.414 122.401 122.820 -0.008 0.000 1.908 60 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 60 A C 2.449 180.022 177.584 -0.019 0.000 1.181 60 A CA 2.080 54.109 52.037 -0.013 0.000 0.627 60 A CB -1.229 17.773 19.000 0.003 0.000 0.818 60 A HN 0.585 nan 8.150 nan 0.000 0.445 61 A N -0.393 122.422 122.820 -0.008 0.000 1.933 61 A HA 0.183 4.499 4.320 -0.006 0.000 0.218 61 A C 2.474 180.048 177.584 -0.017 0.000 1.175 61 A CA 2.034 54.067 52.037 -0.006 0.000 0.628 61 A CB -0.890 18.114 19.000 0.007 0.000 0.814 61 A HN 1.047 nan 8.150 nan 0.000 0.444 62 A N -0.180 122.620 122.820 -0.033 0.000 1.898 62 A HA 0.237 4.554 4.320 -0.006 0.000 0.216 62 A C 2.497 180.046 177.584 -0.058 0.000 1.181 62 A CA 1.829 53.837 52.037 -0.048 0.000 0.620 62 A CB -0.981 17.969 19.000 -0.084 0.000 0.819 62 A HN 1.005 nan 8.150 nan 0.000 0.442 63 A N 0.433 123.213 122.820 -0.068 0.000 1.908 63 A HA -0.181 4.136 4.320 -0.006 0.000 0.218 63 A C 1.664 179.223 177.584 -0.042 0.000 1.181 63 A CA 1.699 53.699 52.037 -0.062 0.000 0.627 63 A CB -0.555 18.407 19.000 -0.064 0.000 0.818 63 A HN 0.518 nan 8.150 nan 0.000 0.445 64 N N 0.356 119.038 118.700 -0.031 0.000 2.449 64 N HA 0.017 4.754 4.740 -0.006 0.000 0.191 64 N C 0.431 175.932 175.510 -0.016 0.000 1.161 64 N CA 0.490 53.527 53.050 -0.021 0.000 0.863 64 N CB -0.164 38.313 38.487 -0.016 0.000 0.980 64 N HN 0.374 nan 8.380 nan 0.000 0.458 65 S N 2.131 117.821 115.700 -0.017 0.000 2.549 65 S HA 0.099 4.566 4.470 -0.006 0.000 0.286 65 S C -0.903 173.693 174.600 -0.007 0.000 1.314 65 S CA -1.073 57.122 58.200 -0.009 0.000 1.062 65 S CB 0.904 64.101 63.200 -0.005 0.000 0.865 65 S HN 0.124 nan 8.310 nan 0.000 0.498 66 P HA -0.021 nan 4.420 nan 0.000 0.225 66 P C -0.053 177.248 177.300 0.001 0.000 1.148 66 P CA 0.456 63.556 63.100 -0.001 0.000 0.779 66 P CB -0.166 31.535 31.700 0.001 0.000 0.780 67 D N 1.438 121.840 120.400 0.005 0.000 2.336 67 D HA 0.058 4.694 4.640 -0.006 0.000 0.249 67 D C -1.199 175.104 176.300 0.005 0.000 1.213 67 D CA -2.368 51.638 54.000 0.010 0.000 0.870 67 D CB 0.976 41.788 40.800 0.020 0.000 1.076 67 D HN 0.028 nan 8.370 nan 0.000 0.483 68 P HA -0.122 nan 4.420 nan 0.000 0.222 68 P C 1.213 178.512 177.300 -0.001 0.000 1.147 68 P CA 0.283 63.381 63.100 -0.003 0.000 0.790 68 P CB 0.444 32.143 31.700 -0.002 0.000 0.780 69 L N -0.589 120.642 121.223 0.014 0.000 2.554 69 L HA 0.177 4.514 4.340 -0.006 0.000 0.226 69 L C 2.498 179.385 176.870 0.028 0.000 1.137 69 L CA 0.390 55.246 54.840 0.027 0.000 0.863 69 L CB -1.849 40.238 42.059 0.047 0.000 0.985 69 L HN -0.083 nan 8.230 nan 0.000 0.451 70 A N -0.049 122.781 122.820 0.016 0.000 1.978 70 A HA -0.204 4.112 4.320 -0.006 0.000 0.220 70 A C 1.675 179.237 177.584 -0.037 0.000 1.170 70 A CA 1.951 53.990 52.037 0.003 0.000 0.636 70 A CB -0.526 18.471 19.000 -0.005 0.000 0.810 70 A HN 0.540 nan 8.150 nan 0.000 0.448 71 N N -1.011 117.663 118.700 -0.044 0.000 2.235 71 N HA 0.148 4.885 4.740 -0.006 0.000 0.231 71 N C -0.332 175.125 175.510 -0.089 0.000 1.177 71 N CA -0.126 52.880 53.050 -0.073 0.000 0.874 71 N CB 0.579 39.021 38.487 -0.074 0.000 1.097 71 N HN 0.302 nan 8.380 nan 0.000 0.518 72 Q N -0.291 119.471 119.800 -0.062 0.000 2.333 72 Q HA 0.303 4.640 4.340 -0.006 0.000 0.266 72 Q C -0.518 175.484 176.000 0.004 0.000 1.053 72 Q CA -0.742 55.009 55.803 -0.087 0.000 0.890 72 Q CB 0.429 29.145 28.738 -0.036 0.000 1.337 72 Q HN 0.172 nan 8.270 nan 0.000 0.474 73 Y N 0.400 120.726 120.300 0.044 0.000 2.904 73 Y HA 0.007 4.554 4.550 -0.005 0.000 0.336 73 Y C 1.170 177.115 175.900 0.075 0.000 1.263 73 Y CA 0.910 59.052 58.100 0.070 0.000 1.547 73 Y CB 0.052 38.580 38.460 0.112 0.000 1.272 73 Y HN 0.362 nan 8.280 nan 0.000 0.596 74 T N 3.322 118.031 114.554 0.259 0.000 2.905 74 T HA 0.384 4.730 4.350 -0.006 0.000 0.283 74 T C -0.402 174.367 174.700 0.115 0.000 1.031 74 T CA -1.131 61.093 62.100 0.206 0.000 1.002 74 T CB 0.776 69.819 68.868 0.292 0.000 1.200 74 T HN 0.701 nan 8.240 nan 0.000 0.560 75 R N 0.594 121.149 120.500 0.091 0.000 2.537 75 R HA 0.101 4.437 4.340 -0.006 0.000 0.281 75 R C 1.444 177.690 176.300 -0.091 0.000 0.988 75 R CA 0.837 56.933 56.100 -0.006 0.000 1.077 75 R CB -0.187 30.121 30.300 0.014 0.000 0.932 75 R HN 0.819 nan 8.270 nan 0.000 0.409 76 G N 3.922 112.541 108.800 -0.301 0.000 2.422 76 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.218 76 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.218 76 G C 0.702 175.656 174.900 0.091 0.000 1.146 76 G CA 0.212 45.037 45.100 -0.459 0.000 0.769 76 G HN 0.623 nan 8.290 nan 0.000 0.547 77 F N 1.093 121.055 119.950 0.019 0.000 2.780 77 F HA 0.390 4.913 4.527 -0.006 0.000 0.299 77 F C 1.418 177.224 175.800 0.009 0.000 1.146 77 F CA -0.122 57.887 58.000 0.014 0.000 1.428 77 F CB -0.114 38.904 39.000 0.030 0.000 1.115 77 F HN 0.263 nan 8.300 nan 0.000 0.583 78 G N -0.983 107.941 108.800 0.207 0.000 2.282 78 G HA2 0.011 3.967 3.960 -0.006 0.000 0.274 78 G HA3 0.011 3.967 3.960 -0.006 0.000 0.274 78 G C -1.254 173.758 174.900 0.187 0.000 1.718 78 G CA -1.060 44.152 45.100 0.187 0.000 0.927 78 G HN 0.202 nan 8.290 nan 0.000 0.733 79 H N 3.420 122.545 119.070 0.092 0.000 3.034 79 H HA 0.078 4.630 4.556 -0.006 0.000 0.324 79 H C -1.350 174.019 175.328 0.068 0.000 1.015 79 H CA -0.401 55.692 56.048 0.075 0.000 1.429 79 H CB 1.455 31.268 29.762 0.084 0.000 1.429 79 H HN 0.165 nan 8.280 nan 0.000 0.585 80 P HA -0.169 nan 4.420 nan 0.000 0.215 80 P C 1.568 178.775 177.300 -0.156 0.000 1.153 80 P CA 1.433 64.443 63.100 -0.149 0.000 0.853 80 P CB 0.028 31.637 31.700 -0.152 0.000 0.788 81 R N -0.513 119.807 120.500 -0.300 0.000 2.105 81 R HA -0.109 4.228 4.340 -0.006 0.000 0.239 81 R C 2.228 178.547 176.300 0.031 0.000 1.135 81 R CA 1.101 57.140 56.100 -0.101 0.000 0.967 81 R CB -0.891 29.375 30.300 -0.057 0.000 0.861 81 R HN 0.180 nan 8.270 nan 0.000 0.442 82 L N 0.735 122.026 121.223 0.113 0.000 2.023 82 L HA -0.126 4.211 4.340 -0.006 0.000 0.205 82 L C 2.372 179.263 176.870 0.036 0.000 1.073 82 L CA 1.585 56.522 54.840 0.163 0.000 0.745 82 L CB -0.332 41.892 42.059 0.274 0.000 0.900 82 L HN 0.226 nan 8.230 nan 0.000 0.435 83 V N -2.427 117.507 119.914 0.034 0.000 2.469 83 V HA -0.255 3.861 4.120 -0.006 0.000 0.251 83 V C 2.430 178.494 176.094 -0.050 0.000 1.064 83 V CA 1.308 63.603 62.300 -0.009 0.000 1.066 83 V CB -0.900 30.947 31.823 0.040 0.000 0.667 83 V HN 0.483 nan 8.190 nan 0.000 0.461 84 Q N 1.164 120.942 119.800 -0.036 0.000 2.020 84 Q HA -0.114 4.223 4.340 -0.006 0.000 0.202 84 Q C 2.569 178.526 176.000 -0.073 0.000 0.982 84 Q CA 2.411 58.187 55.803 -0.044 0.000 0.838 84 Q CB -0.918 27.803 28.738 -0.029 0.000 0.899 84 Q HN 0.749 nan 8.270 nan 0.000 0.423 85 A N 0.935 123.715 122.820 -0.067 0.000 1.902 85 A HA -0.148 4.169 4.320 -0.006 0.000 0.217 85 A C 2.331 179.725 177.584 -0.317 0.000 1.181 85 A CA 1.186 53.165 52.037 -0.097 0.000 0.623 85 A CB -0.800 18.226 19.000 0.043 0.000 0.818 85 A HN 0.302 nan 8.150 nan 0.000 0.443 86 L N 0.401 121.362 121.223 -0.436 0.000 2.012 86 L HA -0.237 4.100 4.340 -0.006 0.000 0.210 86 L C 3.106 179.795 176.870 -0.302 0.000 1.073 86 L CA 1.840 56.341 54.840 -0.566 0.000 0.748 86 L CB -0.584 41.149 42.059 -0.543 0.000 0.891 86 L HN 0.635 nan 8.230 nan 0.000 0.431 87 S N -0.337 115.250 115.700 -0.189 0.000 2.382 87 S HA -0.271 4.196 4.470 -0.006 0.000 0.228 87 S C 2.010 176.527 174.600 -0.138 0.000 1.027 87 S CA 1.409 59.534 58.200 -0.126 0.000 0.991 87 S CB -0.337 62.821 63.200 -0.071 0.000 0.823 87 S HN 0.337 nan 8.310 nan 0.000 0.469 88 K N 0.439 120.755 120.400 -0.140 0.000 2.057 88 K HA -0.047 4.270 4.320 -0.006 0.000 0.207 88 K C 2.148 178.655 176.600 -0.155 0.000 1.049 88 K CA 1.350 57.568 56.287 -0.116 0.000 0.931 88 K CB -0.354 32.099 32.500 -0.078 0.000 0.714 88 K HN 0.374 nan 8.250 nan 0.000 0.440 89 L N 0.077 121.146 121.223 -0.258 0.000 1.988 89 L HA -0.125 4.212 4.340 -0.006 0.000 0.207 89 L C 1.830 178.430 176.870 -0.450 0.000 1.071 89 L CA 1.735 56.354 54.840 -0.369 0.000 0.744 89 L CB -0.647 41.056 42.059 -0.593 0.000 0.893 89 L HN 0.203 nan 8.230 nan 0.000 0.433 90 Y N -0.634 119.482 120.300 -0.307 0.000 2.373 90 Y HA -0.087 4.460 4.550 -0.004 0.000 0.293 90 Y C 2.720 178.457 175.900 -0.271 0.000 1.129 90 Y CA 1.185 59.066 58.100 -0.365 0.000 1.226 90 Y CB -0.769 37.241 38.460 -0.749 0.000 1.000 90 Y HN 0.191 nan 8.280 nan 0.000 0.549 91 S N -0.312 115.316 115.700 -0.120 0.000 2.382 91 S HA -0.222 4.244 4.470 -0.006 0.000 0.228 91 S C 1.892 176.434 174.600 -0.097 0.000 1.027 91 S CA 1.371 59.499 58.200 -0.120 0.000 0.991 91 S CB -0.184 62.949 63.200 -0.111 0.000 0.823 91 S HN 0.409 nan 8.310 nan 0.000 0.469 92 Q N 0.606 120.352 119.800 -0.090 0.000 2.096 92 Q HA 0.161 4.497 4.340 -0.006 0.000 0.197 92 Q C 2.083 178.063 176.000 -0.034 0.000 0.964 92 Q CA 0.767 56.534 55.803 -0.060 0.000 0.838 92 Q CB -0.665 28.041 28.738 -0.054 0.000 0.906 92 Q HN 0.307 nan 8.270 nan 0.000 0.444 93 L N -0.095 121.107 121.223 -0.035 0.000 2.083 93 L HA -0.088 4.249 4.340 -0.006 0.000 0.209 93 L C 2.029 178.941 176.870 0.070 0.000 1.083 93 L CA 1.416 56.274 54.840 0.030 0.000 0.752 93 L CB -1.062 41.023 42.059 0.043 0.000 0.899 93 L HN 0.262 nan 8.230 nan 0.000 0.433 94 V N -3.729 116.218 119.914 0.054 0.000 3.647 94 V HA 0.207 4.323 4.120 -0.006 0.000 0.279 94 V C 0.626 176.700 176.094 -0.034 0.000 1.314 94 V CA 0.296 62.630 62.300 0.057 0.000 1.125 94 V CB -0.661 31.232 31.823 0.118 0.000 0.907 94 V HN 0.490 nan 8.190 nan 0.000 0.434 95 D N 1.709 122.078 120.400 -0.051 0.000 2.697 95 D HA -0.225 4.411 4.640 -0.006 0.000 0.235 95 D C 0.296 176.512 176.300 -0.140 0.000 1.167 95 D CA 1.633 55.588 54.000 -0.076 0.000 0.656 95 D CB -0.638 40.135 40.800 -0.045 0.000 1.025 95 D HN 0.998 nan 8.370 nan 0.000 0.419 96 R N -2.096 118.284 120.500 -0.201 0.000 2.752 96 R HA 0.608 4.944 4.340 -0.006 0.000 0.271 96 R C -0.852 175.304 176.300 -0.239 0.000 1.026 96 R CA -0.662 55.276 56.100 -0.270 0.000 0.901 96 R CB 0.473 30.486 30.300 -0.478 0.000 1.243 96 R HN 0.075 nan 8.270 nan 0.000 0.463 97 T N 0.234 114.665 114.554 -0.206 0.000 2.738 97 T HA 0.396 4.743 4.350 -0.006 0.000 0.294 97 T C 0.408 175.023 174.700 -0.141 0.000 0.914 97 T CA -0.612 61.402 62.100 -0.143 0.000 1.052 97 T CB -0.191 68.622 68.868 -0.093 0.000 0.897 97 T HN 0.414 nan 8.240 nan 0.000 0.522 98 I N 4.430 124.933 120.570 -0.112 0.000 2.325 98 I HA 0.208 4.375 4.170 -0.006 0.000 0.291 98 I C 0.826 176.949 176.117 0.009 0.000 1.019 98 I CA -0.830 60.452 61.300 -0.030 0.000 1.302 98 I CB 0.710 38.705 38.000 -0.008 0.000 1.401 98 I HN 0.641 nan 8.210 nan 0.000 0.485 99 N N 9.799 128.532 118.700 0.055 0.000 2.431 99 N HA 0.084 4.820 4.740 -0.006 0.000 0.265 99 N C -1.580 173.963 175.510 0.055 0.000 1.184 99 N CA -1.518 51.562 53.050 0.050 0.000 0.943 99 N CB 1.326 39.855 38.487 0.069 0.000 1.080 99 N HN 0.331 nan 8.380 nan 0.000 0.477 100 P HA -0.106 nan 4.420 nan 0.000 0.222 100 P C 1.275 178.610 177.300 0.059 0.000 1.147 100 P CA 1.012 64.127 63.100 0.027 0.000 0.790 100 P CB 0.334 32.036 31.700 0.004 0.000 0.780 101 M N -0.657 118.985 119.600 0.070 0.000 2.287 101 M HA 0.016 4.492 4.480 -0.006 0.000 0.266 101 M C 1.802 178.181 176.300 0.132 0.000 1.079 101 M CA 1.907 57.269 55.300 0.103 0.000 1.146 101 M CB -1.861 30.792 32.600 0.088 0.000 1.374 101 M HN 0.086 nan 8.290 nan 0.000 0.435 102 T N -3.970 110.646 114.554 0.103 0.000 2.975 102 T HA 0.241 4.588 4.350 -0.006 0.000 0.257 102 T C 1.130 175.872 174.700 0.069 0.000 1.003 102 T CA -0.031 62.123 62.100 0.089 0.000 0.932 102 T CB 0.252 69.173 68.868 0.087 0.000 1.087 102 T HN 0.348 nan 8.240 nan 0.000 0.512 103 E N 0.662 120.921 120.200 0.099 0.000 2.630 103 E HA 0.351 4.697 4.350 -0.006 0.000 0.218 103 E C -0.776 175.911 176.600 0.145 0.000 0.977 103 E CA -0.128 56.356 56.400 0.139 0.000 1.038 103 E CB 1.580 31.430 29.700 0.250 0.000 1.051 103 E HN 0.275 nan 8.360 nan 0.000 0.487 104 V N 1.855 121.828 119.914 0.099 0.000 2.709 104 V HA 0.399 4.515 4.120 -0.006 0.000 0.308 104 V C -1.065 175.069 176.094 0.067 0.000 1.062 104 V CA -0.997 61.367 62.300 0.105 0.000 0.901 104 V CB 2.265 34.127 31.823 0.066 0.000 1.003 104 V HN 0.045 nan 8.190 nan 0.000 0.425 105 L N 5.401 126.665 121.223 0.069 0.000 2.381 105 L HA 0.748 5.085 4.340 -0.006 0.000 0.274 105 L C -0.670 176.250 176.870 0.083 0.000 0.988 105 L CA -0.134 54.708 54.840 0.002 0.000 0.824 105 L CB 2.020 43.993 42.059 -0.143 0.000 1.263 105 L HN 0.447 nan 8.230 nan 0.000 0.410 106 V N 3.770 123.736 119.914 0.085 0.000 2.509 106 V HA 0.748 4.865 4.120 -0.006 0.000 0.284 106 V C 0.399 176.518 176.094 0.041 0.000 1.047 106 V CA 0.103 62.507 62.300 0.173 0.000 0.952 106 V CB 1.469 33.430 31.823 0.230 0.000 0.988 106 V HN 0.961 nan 8.190 nan 0.000 0.469 107 T N 0.558 115.187 114.554 0.126 0.000 2.865 107 T HA 0.551 4.897 4.350 -0.006 0.000 0.294 107 T C -0.603 174.204 174.700 0.177 0.000 1.119 107 T CA -0.768 61.405 62.100 0.123 0.000 1.007 107 T CB 1.614 70.534 68.868 0.086 0.000 1.225 107 T HN 0.189 nan 8.240 nan 0.000 0.515 108 V N 2.392 122.423 119.914 0.196 0.000 2.302 108 V HA 0.532 4.648 4.120 -0.006 0.000 0.244 108 V C 1.425 177.608 176.094 0.148 0.000 1.160 108 V CA 0.828 63.225 62.300 0.161 0.000 1.127 108 V CB -1.153 30.753 31.823 0.137 0.000 1.253 108 V HN 1.507 nan 8.190 nan 0.000 0.496 109 G N 4.210 113.086 108.800 0.127 0.000 2.860 109 G HA2 0.057 4.013 3.960 -0.006 0.000 0.553 109 G HA3 0.057 4.013 3.960 -0.006 0.000 0.553 109 G C 0.792 175.703 174.900 0.018 0.000 1.439 109 G CA -0.137 45.013 45.100 0.084 0.000 0.879 109 G HN 1.212 nan 8.290 nan 0.000 0.545 110 A N -0.592 122.170 122.820 -0.097 0.000 2.024 110 A HA 0.031 4.347 4.320 -0.006 0.000 0.220 110 A C 1.997 179.572 177.584 -0.017 0.000 1.164 110 A CA 2.551 54.487 52.037 -0.170 0.000 0.643 110 A CB -0.452 18.358 19.000 -0.317 0.000 0.806 110 A HN 1.084 nan 8.150 nan 0.000 0.451 111 Y N -0.205 120.106 120.300 0.018 0.000 2.070 111 Y HA -0.234 4.312 4.550 -0.006 0.000 0.280 111 Y C 2.589 178.588 175.900 0.164 0.000 1.148 111 Y CA 2.297 60.477 58.100 0.133 0.000 1.125 111 Y CB -0.048 38.492 38.460 0.134 0.000 0.975 111 Y HN 0.425 nan 8.280 nan 0.000 0.492 112 E N -0.187 120.209 120.200 0.328 0.000 2.274 112 E HA -0.149 4.198 4.350 -0.006 0.000 0.194 112 E C 2.153 178.901 176.600 0.247 0.000 0.996 112 E CA 0.690 57.272 56.400 0.303 0.000 0.840 112 E CB -0.063 29.788 29.700 0.251 0.000 0.772 112 E HN 0.482 nan 8.360 nan 0.000 0.491 113 A N 1.063 123.963 122.820 0.133 0.000 1.877 113 A HA -0.139 4.178 4.320 -0.006 0.000 0.216 113 A C 2.216 179.827 177.584 0.046 0.000 1.186 113 A CA 0.933 52.997 52.037 0.045 0.000 0.620 113 A CB -0.585 18.379 19.000 -0.060 0.000 0.822 113 A HN 0.261 nan 8.150 nan 0.000 0.443 114 L N -2.268 118.992 121.223 0.062 0.000 2.046 114 L HA -0.184 4.153 4.340 -0.006 0.000 0.208 114 L C 2.557 179.505 176.870 0.129 0.000 1.077 114 L CA 1.684 56.562 54.840 0.063 0.000 0.747 114 L CB -0.651 41.465 42.059 0.095 0.000 0.896 114 L HN 0.560 nan 8.230 nan 0.000 0.432 115 Y N 0.735 121.102 120.300 0.112 0.000 2.097 115 Y HA -0.334 4.215 4.550 -0.002 0.000 0.282 115 Y C 2.504 178.460 175.900 0.094 0.000 1.152 115 Y CA 1.572 59.753 58.100 0.134 0.000 1.136 115 Y CB -0.336 38.238 38.460 0.191 0.000 0.975 115 Y HN 0.112 nan 8.280 nan 0.000 0.498 116 A N -1.187 121.722 122.820 0.149 0.000 1.969 116 A HA -0.150 4.167 4.320 -0.006 0.000 0.218 116 A C 2.207 179.766 177.584 -0.042 0.000 1.169 116 A CA 2.086 54.153 52.037 0.051 0.000 0.635 116 A CB -1.207 17.873 19.000 0.134 0.000 0.810 116 A HN 0.519 nan 8.150 nan 0.000 0.445 117 T N 0.215 114.758 114.554 -0.017 0.000 2.737 117 T HA -0.056 4.290 4.350 -0.006 0.000 0.265 117 T C 1.794 176.485 174.700 -0.015 0.000 1.038 117 T CA 1.560 63.664 62.100 0.006 0.000 1.144 117 T CB -0.331 68.514 68.868 -0.038 0.000 0.866 117 T HN 0.435 nan 8.240 nan 0.000 0.434 118 I N 0.717 121.233 120.570 -0.090 0.000 2.233 118 I HA -0.115 4.051 4.170 -0.006 0.000 0.243 118 I C 2.870 178.879 176.117 -0.180 0.000 1.093 118 I CA 0.896 62.124 61.300 -0.120 0.000 1.380 118 I CB -0.316 37.618 38.000 -0.109 0.000 1.067 118 I HN 0.117 nan 8.210 nan 0.000 0.413 119 Q N 0.606 120.219 119.800 -0.311 0.000 2.124 119 Q HA -0.133 4.204 4.340 -0.006 0.000 0.202 119 Q C 2.289 178.163 176.000 -0.211 0.000 0.977 119 Q CA 1.770 57.387 55.803 -0.311 0.000 0.850 119 Q CB -0.552 27.900 28.738 -0.476 0.000 0.901 119 Q HN 0.611 nan 8.270 nan 0.000 0.429 120 G N -1.435 107.239 108.800 -0.212 0.000 2.484 120 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.218 120 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.218 120 G C 0.704 175.307 174.900 -0.495 0.000 1.130 120 G CA 0.475 45.387 45.100 -0.314 0.000 0.784 120 G HN 0.426 nan 8.290 nan 0.000 0.543 121 H N -2.337 116.665 119.070 -0.114 0.000 3.398 121 H HA 0.360 4.912 4.556 -0.006 0.000 0.260 121 H C -0.614 174.648 175.328 -0.110 0.000 1.189 121 H CA -0.337 55.647 56.048 -0.107 0.000 1.145 121 H CB 1.712 31.403 29.762 -0.118 0.000 1.599 121 H HN 0.092 nan 8.280 nan 0.000 0.615 122 V N 1.609 121.497 119.914 -0.042 0.000 2.350 122 V HA 0.186 4.303 4.120 -0.006 0.000 0.285 122 V C -0.359 175.688 176.094 -0.078 0.000 1.014 122 V CA -0.769 61.491 62.300 -0.068 0.000 0.831 122 V CB 1.578 33.344 31.823 -0.094 0.000 1.000 122 V HN 0.228 nan 8.190 nan 0.000 0.433 123 D N 2.403 122.764 120.400 -0.065 0.000 2.440 123 D HA 0.281 4.918 4.640 -0.006 0.000 0.258 123 D C 0.127 176.390 176.300 -0.061 0.000 1.092 123 D CA -0.597 53.367 54.000 -0.060 0.000 1.016 123 D CB 1.319 42.091 40.800 -0.047 0.000 1.141 123 D HN 0.442 nan 8.370 nan 0.000 0.552 124 E N -0.004 120.164 120.200 -0.053 0.000 2.480 124 E HA 0.268 4.615 4.350 -0.006 0.000 0.258 124 E C 0.869 177.438 176.600 -0.051 0.000 0.984 124 E CA 0.744 57.113 56.400 -0.051 0.000 0.930 124 E CB 0.472 30.148 29.700 -0.039 0.000 0.936 124 E HN 0.733 nan 8.360 nan 0.000 0.466 125 G N 3.883 112.648 108.800 -0.059 0.000 2.225 125 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.254 125 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.254 125 G C 0.016 174.870 174.900 -0.077 0.000 0.988 125 G CA 0.070 45.133 45.100 -0.062 0.000 0.625 125 G HN 0.531 nan 8.290 nan 0.000 0.527 126 D N 1.833 122.184 120.400 -0.082 0.000 2.458 126 D HA 0.347 4.984 4.640 -0.006 0.000 0.243 126 D C 0.713 176.932 176.300 -0.134 0.000 1.146 126 D CA 0.490 54.431 54.000 -0.098 0.000 0.877 126 D CB 0.563 41.309 40.800 -0.090 0.000 1.176 126 D HN 0.523 nan 8.370 nan 0.000 0.461 127 E N 0.905 121.009 120.200 -0.160 0.000 2.229 127 E HA 0.307 4.653 4.350 -0.006 0.000 0.283 127 E C -0.640 175.804 176.600 -0.261 0.000 1.030 127 E CA -0.554 55.718 56.400 -0.214 0.000 0.836 127 E CB 1.472 31.032 29.700 -0.233 0.000 1.068 127 E HN 0.110 nan 8.360 nan 0.000 0.401 128 V N 4.835 124.572 119.914 -0.294 0.000 2.409 128 V HA 0.292 4.409 4.120 -0.006 0.000 0.291 128 V C -0.131 175.716 176.094 -0.412 0.000 1.020 128 V CA -0.907 61.197 62.300 -0.327 0.000 0.848 128 V CB 1.097 32.750 31.823 -0.283 0.000 0.990 128 V HN 0.548 nan 8.190 nan 0.000 0.430 129 I N 4.564 124.885 120.570 -0.415 0.000 2.353 129 I HA 0.700 4.867 4.170 -0.006 0.000 0.293 129 I C -0.637 175.278 176.117 -0.337 0.000 0.992 129 I CA 0.339 61.390 61.300 -0.414 0.000 1.268 129 I CB 0.914 38.652 38.000 -0.437 0.000 1.387 129 I HN 0.500 nan 8.210 nan 0.000 0.478 130 I N 7.283 127.641 120.570 -0.352 0.000 2.465 130 I HA 0.418 4.584 4.170 -0.006 0.000 0.291 130 I C -0.563 175.579 176.117 0.043 0.000 1.014 130 I CA -0.573 60.605 61.300 -0.202 0.000 1.093 130 I CB 1.951 39.703 38.000 -0.412 0.000 1.267 130 I HN 0.548 nan 8.210 nan 0.000 0.431 131 I N 5.949 126.620 120.570 0.169 0.000 2.312 131 I HA 0.218 4.384 4.170 -0.006 0.000 0.291 131 I C 0.128 176.474 176.117 0.381 0.000 1.031 131 I CA -0.306 61.140 61.300 0.244 0.000 1.293 131 I CB 0.575 38.690 38.000 0.192 0.000 1.403 131 I HN 0.550 nan 8.210 nan 0.000 0.484 132 E N 8.164 128.576 120.200 0.353 0.000 2.319 132 E HA 0.293 4.639 4.350 -0.006 0.000 0.268 132 E C -2.288 174.341 176.600 0.049 0.000 1.050 132 E CA -1.845 54.706 56.400 0.252 0.000 0.878 132 E CB 0.664 30.497 29.700 0.221 0.000 1.066 132 E HN 0.308 nan 8.360 nan 0.000 0.406 133 P HA 0.013 nan 4.420 nan 0.000 0.271 133 P C -1.056 176.234 177.300 -0.016 0.000 1.216 133 P CA 0.099 62.899 63.100 -0.499 0.000 0.776 133 P CB 0.148 31.497 31.700 -0.585 0.000 0.881 134 F N 0.816 120.732 119.950 -0.057 0.000 2.522 134 F HA 0.570 5.095 4.527 -0.003 0.000 0.324 134 F C -0.226 175.462 175.800 -0.186 0.000 1.077 134 F CA -2.122 55.882 58.000 0.006 0.000 0.944 134 F CB 0.552 39.686 39.000 0.223 0.000 1.175 134 F HN 0.144 nan 8.300 nan 0.000 0.468 135 F N 4.296 123.958 119.950 -0.480 0.000 2.623 135 F HA 0.008 4.531 4.527 -0.007 0.000 0.383 135 F C 1.747 177.342 175.800 -0.342 0.000 1.077 135 F CA -0.018 57.617 58.000 -0.609 0.000 1.268 135 F CB 0.637 39.163 39.000 -0.790 0.000 1.053 135 F HN 0.795 nan 8.300 nan 0.000 0.571 136 D N 4.059 124.047 120.400 -0.687 0.000 2.263 136 D HA -0.226 4.410 4.640 -0.006 0.000 0.208 136 D C 2.053 178.322 176.300 -0.051 0.000 0.971 136 D CA 1.279 55.147 54.000 -0.221 0.000 0.867 136 D CB -1.078 39.623 40.800 -0.164 0.000 0.929 136 D HN 0.630 nan 8.370 nan 0.000 0.492 137 C N -0.675 118.450 119.300 -0.292 0.000 2.456 137 C HA 0.031 4.487 4.460 -0.006 0.000 0.279 137 C C 2.452 177.618 174.990 0.293 0.000 1.427 137 C CA -0.448 58.626 59.018 0.093 0.000 1.778 137 C CB -1.584 26.201 27.740 0.075 0.000 1.842 137 C HN 0.079 nan 8.230 nan 0.000 0.531 138 Y N 2.253 122.695 120.300 0.237 0.000 2.097 138 Y HA -0.125 4.422 4.550 -0.005 0.000 0.282 138 Y C 2.676 178.606 175.900 0.051 0.000 1.152 138 Y CA 1.805 59.985 58.100 0.132 0.000 1.136 138 Y CB -1.315 37.204 38.460 0.099 0.000 0.975 138 Y HN 0.535 nan 8.280 nan 0.000 0.498 139 E N 0.375 120.723 120.200 0.247 0.000 2.017 139 E HA -0.170 4.177 4.350 -0.006 0.000 0.193 139 E C -0.619 176.086 176.600 0.176 0.000 0.997 139 E CA 1.596 58.091 56.400 0.160 0.000 0.804 139 E CB -0.893 28.965 29.700 0.263 0.000 0.757 139 E HN 0.214 nan 8.360 nan 0.000 0.448 140 P HA -0.183 nan 4.420 nan 0.000 0.218 140 P C 1.506 178.908 177.300 0.172 0.000 1.148 140 P CA 1.519 64.736 63.100 0.196 0.000 0.822 140 P CB -0.169 31.678 31.700 0.246 0.000 0.784 141 M N -0.917 118.807 119.600 0.207 0.000 2.099 141 M HA -0.105 4.372 4.480 -0.006 0.000 0.262 141 M C 2.277 178.603 176.300 0.043 0.000 1.067 141 M CA 1.514 56.923 55.300 0.183 0.000 1.124 141 M CB -1.024 31.714 32.600 0.230 0.000 1.353 141 M HN -0.222 nan 8.290 nan 0.000 0.410 142 V N 0.938 120.861 119.914 0.016 0.000 2.287 142 V HA -0.304 3.813 4.120 -0.006 0.000 0.248 142 V C 2.279 178.330 176.094 -0.071 0.000 1.053 142 V CA 1.884 64.147 62.300 -0.061 0.000 1.027 142 V CB -0.667 31.091 31.823 -0.108 0.000 0.646 142 V HN 0.457 nan 8.190 nan 0.000 0.447 143 K N 0.010 120.385 120.400 -0.042 0.000 2.057 143 K HA -0.118 4.199 4.320 -0.006 0.000 0.207 143 K C 2.282 178.806 176.600 -0.127 0.000 1.049 143 K CA 1.414 57.666 56.287 -0.059 0.000 0.931 143 K CB -0.420 32.075 32.500 -0.008 0.000 0.714 143 K HN 0.481 nan 8.250 nan 0.000 0.440 144 A N 1.562 124.278 122.820 -0.174 0.000 1.972 144 A HA -0.101 4.215 4.320 -0.006 0.000 0.219 144 A C 2.242 179.704 177.584 -0.203 0.000 1.169 144 A CA 1.787 53.622 52.037 -0.336 0.000 0.635 144 A CB -0.508 18.302 19.000 -0.316 0.000 0.810 144 A HN 0.333 nan 8.150 nan 0.000 0.446 145 A N -1.891 120.847 122.820 -0.137 0.000 2.235 145 A HA 0.397 4.714 4.320 -0.006 0.000 0.208 145 A C 1.833 179.355 177.584 -0.103 0.000 1.172 145 A CA 1.222 53.185 52.037 -0.122 0.000 0.786 145 A CB -0.982 17.940 19.000 -0.130 0.000 0.804 145 A HN 1.886 nan 8.150 nan 0.000 0.479 146 G N -1.949 106.788 108.800 -0.104 0.000 2.179 146 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.260 146 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.260 146 G C 0.756 175.606 174.900 -0.082 0.000 0.977 146 G CA 0.369 45.418 45.100 -0.084 0.000 0.641 146 G HN 1.391 nan 8.290 nan 0.000 0.533 147 G N -0.630 108.114 108.800 -0.094 0.000 2.599 147 G HA2 0.561 4.518 3.960 -0.006 0.000 0.264 147 G HA3 0.561 4.518 3.960 -0.006 0.000 0.264 147 G C 0.054 174.889 174.900 -0.109 0.000 1.200 147 G CA -0.588 44.448 45.100 -0.107 0.000 0.896 147 G HN 0.701 nan 8.290 nan 0.000 0.536 148 I N 2.290 122.781 120.570 -0.132 0.000 2.359 148 I HA 0.242 4.409 4.170 -0.006 0.000 0.284 148 I C -2.125 173.859 176.117 -0.222 0.000 1.018 148 I CA -2.057 59.160 61.300 -0.138 0.000 1.173 148 I CB 2.203 40.133 38.000 -0.117 0.000 1.326 148 I HN 0.237 nan 8.210 nan 0.000 0.462 149 P HA 0.229 nan 4.420 nan 0.000 0.276 149 P C -0.935 175.973 177.300 -0.652 0.000 1.230 149 P CA -0.485 62.279 63.100 -0.561 0.000 0.776 149 P CB 0.780 32.089 31.700 -0.652 0.000 0.888 150 R N 3.301 123.360 120.500 -0.734 0.000 2.388 150 R HA 0.452 4.788 4.340 -0.006 0.000 0.314 150 R C -0.572 175.415 176.300 -0.521 0.000 0.959 150 R CA -0.565 55.246 56.100 -0.482 0.000 0.851 150 R CB 0.276 30.381 30.300 -0.326 0.000 1.168 150 R HN 0.401 nan 8.270 nan 0.000 0.472 151 F N 3.243 123.156 119.950 -0.061 0.000 2.425 151 F HA 0.600 5.125 4.527 -0.003 0.000 0.331 151 F C 0.720 176.538 175.800 0.030 0.000 1.085 151 F CA -0.967 57.022 58.000 -0.017 0.000 1.028 151 F CB 1.188 40.208 39.000 0.034 0.000 1.177 151 F HN 0.248 nan 8.300 nan 0.000 0.487 152 I N 2.415 123.137 120.570 0.253 0.000 2.571 152 I HA 0.397 4.563 4.170 -0.006 0.000 0.289 152 I C -2.856 173.395 176.117 0.223 0.000 1.115 152 I CA -2.292 59.124 61.300 0.193 0.000 1.045 152 I CB 2.068 40.147 38.000 0.131 0.000 1.238 152 I HN 0.236 nan 8.210 nan 0.000 0.424 153 P HA 0.331 nan 4.420 nan 0.000 0.285 153 P C -0.682 176.731 177.300 0.189 0.000 1.259 153 P CA -0.385 62.862 63.100 0.245 0.000 0.794 153 P CB 1.306 33.174 31.700 0.279 0.000 0.940 154 L N 3.592 124.931 121.223 0.194 0.000 2.416 154 L HA 0.230 4.566 4.340 -0.006 0.000 0.272 154 L C 1.058 178.094 176.870 0.277 0.000 1.161 154 L CA 0.519 55.481 54.840 0.203 0.000 0.845 154 L CB -0.112 42.048 42.059 0.167 0.000 1.119 154 L HN 0.271 nan 8.230 nan 0.000 0.464 155 K N 4.381 124.836 120.400 0.091 0.000 2.464 155 K HA 0.460 4.777 4.320 -0.006 0.000 0.253 155 K C -2.609 173.717 176.600 -0.456 0.000 0.933 155 K CA -1.820 54.352 56.287 -0.190 0.000 0.801 155 K CB 2.337 34.769 32.500 -0.113 0.000 1.271 155 K HN 0.243 nan 8.250 nan 0.000 0.430 156 P HA 0.044 nan 4.420 nan 0.000 0.276 156 P C -0.668 176.386 177.300 -0.410 0.000 1.230 156 P CA -0.281 62.248 63.100 -0.952 0.000 0.776 156 P CB 0.521 31.467 31.700 -1.258 0.000 0.888 157 N N 1.701 120.257 118.700 -0.241 0.000 2.276 157 N HA 0.070 4.806 4.740 -0.006 0.000 0.212 157 N C -0.091 175.362 175.510 -0.094 0.000 1.127 157 N CA 0.051 53.023 53.050 -0.129 0.000 0.834 157 N CB 0.173 38.618 38.487 -0.070 0.000 1.014 157 N HN 0.325 nan 8.380 nan 0.000 0.491 158 K N -0.610 119.722 120.400 -0.114 0.000 2.527 158 K HA 0.390 4.707 4.320 -0.006 0.000 0.260 158 K C -1.049 175.512 176.600 -0.064 0.000 0.937 158 K CA -0.662 55.588 56.287 -0.062 0.000 0.826 158 K CB 2.193 34.678 32.500 -0.025 0.000 1.359 158 K HN 0.225 nan 8.250 nan 0.000 0.434 159 T N -2.128 112.404 114.554 -0.036 0.000 2.930 159 T HA 0.736 5.082 4.350 -0.006 0.000 0.290 159 T C 0.192 174.891 174.700 -0.002 0.000 1.052 159 T CA -0.186 61.900 62.100 -0.023 0.000 1.017 159 T CB 1.654 70.502 68.868 -0.034 0.000 1.137 159 T HN 0.801 nan 8.240 nan 0.000 0.511 160 G N -0.160 108.644 108.800 0.006 0.000 3.273 160 G HA2 0.414 4.371 3.960 -0.006 0.000 0.325 160 G HA3 0.414 4.371 3.960 -0.006 0.000 0.325 160 G C 0.597 175.513 174.900 0.027 0.000 0.960 160 G CA 0.198 45.305 45.100 0.011 0.000 0.808 160 G HN 2.541 nan 8.290 nan 0.000 0.387 161 G N 0.793 109.616 108.800 0.038 0.000 2.545 161 G HA2 0.478 4.434 3.960 -0.006 0.000 0.211 161 G HA3 0.478 4.434 3.960 -0.006 0.000 0.211 161 G C 0.334 175.274 174.900 0.065 0.000 1.167 161 G CA 0.625 45.751 45.100 0.043 0.000 1.151 161 G HN 2.750 nan 8.290 nan 0.000 0.581 162 T N 0.267 114.858 114.554 0.061 0.000 2.772 162 T HA 0.683 5.029 4.350 -0.006 0.000 0.288 162 T C 0.575 175.327 174.700 0.087 0.000 0.994 162 T CA 0.101 62.247 62.100 0.076 0.000 0.951 162 T CB 0.877 69.773 68.868 0.047 0.000 0.933 162 T HN 1.494 nan 8.240 nan 0.000 0.447 163 I N 0.350 120.995 120.570 0.126 0.000 3.210 163 I HA 0.827 4.993 4.170 -0.006 0.000 0.316 163 I C 0.073 176.283 176.117 0.155 0.000 1.067 163 I CA -1.065 60.318 61.300 0.139 0.000 1.047 163 I CB 1.730 39.829 38.000 0.165 0.000 1.352 163 I HN 0.614 nan 8.210 nan 0.000 0.565 164 S N 0.085 115.883 115.700 0.162 0.000 2.621 164 S HA 0.313 4.779 4.470 -0.006 0.000 0.302 164 S C 0.951 175.660 174.600 0.181 0.000 1.093 164 S CA -0.102 58.181 58.200 0.138 0.000 1.017 164 S CB 1.545 64.815 63.200 0.117 0.000 1.077 164 S HN 0.838 nan 8.310 nan 0.000 0.517 165 S N 2.977 118.718 115.700 0.070 0.000 2.442 165 S HA -0.056 4.411 4.470 -0.006 0.000 0.236 165 S C 1.954 176.595 174.600 0.069 0.000 1.007 165 S CA 0.934 59.146 58.200 0.021 0.000 0.965 165 S CB -0.853 62.276 63.200 -0.118 0.000 0.773 165 S HN 0.974 nan 8.310 nan 0.000 0.504 166 A N 2.243 125.063 122.820 0.001 0.000 2.076 166 A HA -0.135 4.181 4.320 -0.006 0.000 0.220 166 A C 1.775 179.421 177.584 0.102 0.000 1.160 166 A CA 1.649 53.696 52.037 0.018 0.000 0.653 166 A CB -0.625 18.381 19.000 0.009 0.000 0.801 166 A HN 0.546 nan 8.150 nan 0.000 0.455 167 D N -1.780 118.720 120.400 0.167 0.000 2.347 167 D HA -0.029 4.607 4.640 -0.006 0.000 0.213 167 D C -0.331 176.021 176.300 0.088 0.000 0.985 167 D CA 0.273 54.342 54.000 0.115 0.000 0.879 167 D CB -0.136 40.713 40.800 0.081 0.000 0.919 167 D HN 0.612 nan 8.370 nan 0.000 0.526 168 W N 1.966 123.241 121.300 -0.041 0.000 2.388 168 W HA 0.318 4.974 4.660 -0.006 0.000 0.308 168 W C 0.422 176.905 176.519 -0.059 0.000 1.263 168 W CA -0.645 56.666 57.345 -0.057 0.000 1.286 168 W CB 0.381 29.783 29.460 -0.098 0.000 1.294 168 W HN -0.325 nan 8.180 nan 0.000 0.493 169 V N 1.950 121.927 119.914 0.105 0.000 3.078 169 V HA 0.621 4.738 4.120 -0.006 0.000 0.311 169 V C -1.041 175.087 176.094 0.056 0.000 1.138 169 V CA -1.510 60.828 62.300 0.065 0.000 1.007 169 V CB 1.746 33.590 31.823 0.035 0.000 1.045 169 V HN 0.160 nan 8.190 nan 0.000 0.432 170 L N 2.086 123.341 121.223 0.054 0.000 2.357 170 L HA 0.500 4.836 4.340 -0.006 0.000 0.273 170 L C 0.379 177.278 176.870 0.048 0.000 1.080 170 L CA 0.292 55.168 54.840 0.061 0.000 0.803 170 L CB 0.934 43.033 42.059 0.066 0.000 1.174 170 L HN 0.950 nan 8.230 nan 0.000 0.443 171 D N 2.256 122.687 120.400 0.052 0.000 2.352 171 D HA -0.023 4.614 4.640 -0.006 0.000 0.245 171 D C 0.629 176.957 176.300 0.046 0.000 1.224 171 D CA -0.147 53.878 54.000 0.042 0.000 0.879 171 D CB 0.751 41.576 40.800 0.042 0.000 1.057 171 D HN 0.414 nan 8.370 nan 0.000 0.491 172 N N 3.635 122.357 118.700 0.036 0.000 2.137 172 N HA -0.163 4.573 4.740 -0.006 0.000 0.190 172 N C 1.129 176.662 175.510 0.038 0.000 1.017 172 N CA 0.893 53.963 53.050 0.033 0.000 0.859 172 N CB 0.039 38.537 38.487 0.020 0.000 1.002 172 N HN 0.563 nan 8.380 nan 0.000 0.428 173 N N 0.883 119.605 118.700 0.037 0.000 2.300 173 N HA -0.099 4.637 4.740 -0.006 0.000 0.179 173 N C 1.561 177.102 175.510 0.051 0.000 1.016 173 N CA 0.324 53.398 53.050 0.041 0.000 0.876 173 N CB -0.118 38.390 38.487 0.034 0.000 0.979 173 N HN 0.467 nan 8.380 nan 0.000 0.432 174 E N 1.331 121.562 120.200 0.052 0.000 2.097 174 E HA -0.151 4.195 4.350 -0.006 0.000 0.196 174 E C 2.009 178.656 176.600 0.078 0.000 1.000 174 E CA 0.692 57.128 56.400 0.060 0.000 0.804 174 E CB 0.042 29.779 29.700 0.062 0.000 0.740 174 E HN 0.211 nan 8.360 nan 0.000 0.454 175 L N 0.693 121.972 121.223 0.094 0.000 2.005 175 L HA -0.187 4.149 4.340 -0.006 0.000 0.207 175 L C 2.136 179.131 176.870 0.209 0.000 1.072 175 L CA 1.696 56.626 54.840 0.150 0.000 0.744 175 L CB -0.350 41.787 42.059 0.131 0.000 0.895 175 L HN 0.211 nan 8.230 nan 0.000 0.433 176 E N 0.104 120.372 120.200 0.114 0.000 2.085 176 E HA -0.243 4.103 4.350 -0.006 0.000 0.194 176 E C 2.031 178.712 176.600 0.135 0.000 0.994 176 E CA 1.305 57.768 56.400 0.105 0.000 0.801 176 E CB -0.225 29.517 29.700 0.071 0.000 0.743 176 E HN 0.590 nan 8.360 nan 0.000 0.453 177 A N 0.540 123.413 122.820 0.089 0.000 2.121 177 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 177 A C 1.997 179.574 177.584 -0.010 0.000 1.154 177 A CA 0.758 52.820 52.037 0.042 0.000 0.679 177 A CB -0.178 18.842 19.000 0.034 0.000 0.795 177 A HN 0.118 nan 8.150 nan 0.000 0.458 178 L N -1.869 119.368 121.223 0.024 0.000 2.270 178 L HA 0.254 4.590 4.340 -0.006 0.000 0.210 178 L C -0.020 176.702 176.870 -0.247 0.000 1.104 178 L CA 0.739 55.528 54.840 -0.084 0.000 0.804 178 L CB -0.344 41.683 42.059 -0.054 0.000 0.937 178 L HN 0.293 nan 8.230 nan 0.000 0.450 179 F N 0.548 120.265 119.950 -0.388 0.000 2.472 179 F HA 0.253 4.777 4.527 -0.005 0.000 0.364 179 F C 0.680 175.722 175.800 -1.263 0.000 1.090 179 F CA -0.308 57.244 58.000 -0.747 0.000 1.188 179 F CB -0.010 38.537 39.000 -0.756 0.000 1.105 179 F HN 0.222 nan 8.300 nan 0.000 0.536 180 N N 0.212 118.295 118.700 -1.029 0.000 3.157 180 N HA 0.226 4.962 4.740 -0.006 0.000 0.291 180 N C 0.144 175.317 175.510 -0.563 0.000 1.515 180 N CA -0.837 51.591 53.050 -1.037 0.000 0.807 180 N CB 0.447 38.655 38.487 -0.464 0.000 1.672 180 N HN 0.301 nan 8.380 nan 0.000 0.592 181 E N 0.046 120.168 120.200 -0.130 0.000 2.478 181 E HA -0.101 4.245 4.350 -0.006 0.000 0.198 181 E C 0.221 176.823 176.600 0.003 0.000 1.046 181 E CA 0.989 57.464 56.400 0.124 0.000 0.870 181 E CB -0.244 29.584 29.700 0.214 0.000 0.818 181 E HN 0.687 nan 8.360 nan 0.000 0.527 182 K N 0.679 121.022 120.400 -0.095 0.000 2.361 182 K HA 0.071 4.388 4.320 -0.006 0.000 0.196 182 K C 0.263 176.775 176.600 -0.147 0.000 1.039 182 K CA 0.421 56.645 56.287 -0.105 0.000 1.001 182 K CB 0.109 32.539 32.500 -0.116 0.000 0.795 182 K HN -0.002 nan 8.250 nan 0.000 0.495 183 T N 2.205 116.632 114.554 -0.211 0.000 2.765 183 T HA 0.003 4.349 4.350 -0.006 0.000 0.284 183 T C 0.887 175.491 174.700 -0.160 0.000 0.946 183 T CA 0.355 62.294 62.100 -0.270 0.000 1.185 183 T CB 0.992 69.595 68.868 -0.442 0.000 0.887 183 T HN 0.057 nan 8.240 nan 0.000 0.532 184 K N 3.257 123.556 120.400 -0.169 0.000 2.244 184 K HA 0.341 4.657 4.320 -0.006 0.000 0.200 184 K C 0.480 176.998 176.600 -0.136 0.000 1.052 184 K CA 0.544 56.761 56.287 -0.116 0.000 0.980 184 K CB 0.392 32.830 32.500 -0.103 0.000 0.838 184 K HN 0.688 nan 8.250 nan 0.000 0.481 185 M N 0.444 119.926 119.600 -0.196 0.000 2.465 185 M HA 0.385 4.862 4.480 -0.006 0.000 0.284 185 M C -1.926 174.218 176.300 -0.259 0.000 1.212 185 M CA -0.864 54.314 55.300 -0.203 0.000 0.910 185 M CB 1.828 34.310 32.600 -0.196 0.000 1.725 185 M HN 0.045 nan 8.290 nan 0.000 0.477 186 I N 4.228 124.671 120.570 -0.211 0.000 2.545 186 I HA 0.550 4.716 4.170 -0.006 0.000 0.292 186 I C -1.628 174.373 176.117 -0.194 0.000 1.040 186 I CA -0.833 60.343 61.300 -0.206 0.000 1.068 186 I CB 1.710 39.653 38.000 -0.096 0.000 1.251 186 I HN 0.731 nan 8.210 nan 0.000 0.424 187 I N 8.346 128.775 120.570 -0.235 0.000 2.339 187 I HA 0.393 4.559 4.170 -0.006 0.000 0.290 187 I C -0.215 175.798 176.117 -0.174 0.000 0.994 187 I CA -0.597 60.523 61.300 -0.301 0.000 1.191 187 I CB 1.319 38.978 38.000 -0.569 0.000 1.343 187 I HN 0.459 nan 8.210 nan 0.000 0.458 188 I N 3.151 123.649 120.570 -0.120 0.000 2.648 188 I HA 0.664 4.831 4.170 -0.006 0.000 0.304 188 I C -0.762 175.362 176.117 0.012 0.000 1.009 188 I CA -0.612 60.683 61.300 -0.008 0.000 1.114 188 I CB 2.043 40.046 38.000 0.006 0.000 1.293 188 I HN 0.446 nan 8.210 nan 0.000 0.449 189 N N 2.722 121.495 118.700 0.121 0.000 2.549 189 N HA 0.536 5.272 4.740 -0.006 0.000 0.281 189 N C -1.791 173.808 175.510 0.149 0.000 1.084 189 N CA -0.226 52.900 53.050 0.126 0.000 0.862 189 N CB 1.884 40.483 38.487 0.186 0.000 1.333 189 N HN 0.826 nan 8.380 nan 0.000 0.523 190 T N 3.346 117.963 114.554 0.105 0.000 3.071 190 T HA 0.452 4.798 4.350 -0.006 0.000 0.311 190 T C -2.890 171.917 174.700 0.179 0.000 1.042 190 T CA -0.956 61.224 62.100 0.133 0.000 1.028 190 T CB 2.050 70.973 68.868 0.090 0.000 1.068 190 T HN 0.255 nan 8.240 nan 0.000 0.451 191 P HA 0.057 nan 4.420 nan 0.000 0.267 191 P C -0.347 177.031 177.300 0.129 0.000 1.200 191 P CA -0.252 62.907 63.100 0.099 0.000 0.772 191 P CB 0.349 32.053 31.700 0.006 0.000 0.855 192 H N 3.113 122.180 119.070 -0.005 0.000 2.525 192 H HA 0.234 4.787 4.556 -0.006 0.000 0.339 192 H C -0.487 174.815 175.328 -0.043 0.000 1.109 192 H CA -0.151 55.892 56.048 -0.008 0.000 1.352 192 H CB 0.707 30.440 29.762 -0.049 0.000 1.461 192 H HN 0.267 nan 8.280 nan 0.000 0.533 193 N N 5.368 123.754 118.700 -0.524 0.000 2.392 193 N HA 0.173 4.910 4.740 -0.006 0.000 0.283 193 N C -2.182 172.866 175.510 -0.770 0.000 1.003 193 N CA -2.319 50.491 53.050 -0.399 0.000 0.892 193 N CB 1.972 40.377 38.487 -0.137 0.000 1.193 193 N HN 0.365 nan 8.380 nan 0.000 0.487 194 P HA 0.104 nan 4.420 nan 0.000 0.251 194 P C 0.983 178.187 177.300 -0.161 0.000 1.223 194 P CA 0.351 63.200 63.100 -0.419 0.000 0.796 194 P CB 0.706 32.094 31.700 -0.519 0.000 1.068 195 L N -0.988 120.212 121.223 -0.038 0.000 2.270 195 L HA 0.200 4.536 4.340 -0.006 0.000 0.210 195 L C 1.887 178.695 176.870 -0.103 0.000 1.104 195 L CA 1.195 55.904 54.840 -0.219 0.000 0.804 195 L CB -1.093 40.667 42.059 -0.498 0.000 0.937 195 L HN 0.099 nan 8.230 nan 0.000 0.450 196 G N 0.573 109.375 108.800 0.005 0.000 2.176 196 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.253 196 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.253 196 G C 0.381 175.260 174.900 -0.036 0.000 0.979 196 G CA 0.217 45.312 45.100 -0.010 0.000 0.641 196 G HN 0.334 nan 8.290 nan 0.000 0.530 197 K N 0.721 121.090 120.400 -0.051 0.000 2.472 197 K HA 0.363 4.679 4.320 -0.006 0.000 0.280 197 K C 0.575 177.152 176.600 -0.039 0.000 1.028 197 K CA 0.281 56.516 56.287 -0.087 0.000 1.045 197 K CB 0.697 33.116 32.500 -0.135 0.000 0.902 197 K HN 0.767 nan 8.250 nan 0.000 0.478 198 V N 5.868 125.725 119.914 -0.095 0.000 2.370 198 V HA 0.312 4.428 4.120 -0.006 0.000 0.283 198 V C -0.156 175.920 176.094 -0.031 0.000 1.023 198 V CA -0.761 61.515 62.300 -0.039 0.000 0.857 198 V CB 1.065 32.882 31.823 -0.010 0.000 0.985 198 V HN 0.836 nan 8.190 nan 0.000 0.443 199 M N 6.030 125.627 119.600 -0.006 0.000 2.246 199 M HA 0.230 4.707 4.480 -0.006 0.000 0.350 199 M C 0.183 176.483 176.300 0.001 0.000 1.406 199 M CA 0.035 55.332 55.300 -0.004 0.000 1.089 199 M CB 0.191 32.790 32.600 -0.002 0.000 1.782 199 M HN 0.948 nan 8.290 nan 0.000 0.457 200 D N 2.059 122.472 120.400 0.021 0.000 2.377 200 D HA 0.091 4.728 4.640 -0.006 0.000 0.245 200 D C 0.891 177.203 176.300 0.019 0.000 1.196 200 D CA -0.526 53.497 54.000 0.039 0.000 0.962 200 D CB 0.563 41.403 40.800 0.067 0.000 1.127 200 D HN 0.564 nan 8.370 nan 0.000 0.471 201 R N 0.214 120.726 120.500 0.021 0.000 2.103 201 R HA -0.232 4.105 4.340 -0.006 0.000 0.242 201 R C 1.957 178.262 176.300 0.008 0.000 1.142 201 R CA 2.010 58.116 56.100 0.010 0.000 0.960 201 R CB -0.675 29.633 30.300 0.014 0.000 0.858 201 R HN 0.575 nan 8.270 nan 0.000 0.439 202 A N 0.675 123.503 122.820 0.014 0.000 1.902 202 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 202 A C 1.927 179.515 177.584 0.007 0.000 1.181 202 A CA 1.660 53.703 52.037 0.010 0.000 0.623 202 A CB -0.453 18.556 19.000 0.015 0.000 0.818 202 A HN 0.558 nan 8.150 nan 0.000 0.443 203 E N -0.104 120.103 120.200 0.012 0.000 2.077 203 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 203 E C 1.896 178.499 176.600 0.005 0.000 0.989 203 E CA 1.327 57.734 56.400 0.011 0.000 0.800 203 E CB -0.325 29.384 29.700 0.016 0.000 0.746 203 E HN 0.645 nan 8.360 nan 0.000 0.452 204 L N 0.844 122.067 121.223 -0.001 0.000 2.141 204 L HA -0.151 4.186 4.340 -0.006 0.000 0.209 204 L C 2.271 179.135 176.870 -0.009 0.000 1.094 204 L CA 0.978 55.814 54.840 -0.007 0.000 0.763 204 L CB -0.322 41.726 42.059 -0.018 0.000 0.908 204 L HN 0.101 nan 8.230 nan 0.000 0.437 205 E N -0.137 120.058 120.200 -0.009 0.000 2.110 205 E HA -0.181 4.166 4.350 -0.006 0.000 0.193 205 E C 2.337 178.920 176.600 -0.028 0.000 0.988 205 E CA 1.178 57.569 56.400 -0.015 0.000 0.804 205 E CB -0.083 29.610 29.700 -0.011 0.000 0.745 205 E HN 0.249 nan 8.360 nan 0.000 0.458 206 V N 0.972 120.870 119.914 -0.026 0.000 2.252 206 V HA -0.269 3.847 4.120 -0.006 0.000 0.249 206 V C 2.336 178.383 176.094 -0.078 0.000 1.056 206 V CA 1.555 63.828 62.300 -0.045 0.000 1.022 206 V CB -0.384 31.424 31.823 -0.025 0.000 0.641 206 V HN 0.142 nan 8.190 nan 0.000 0.445 207 V N -0.108 119.782 119.914 -0.041 0.000 2.358 207 V HA -0.209 3.908 4.120 -0.006 0.000 0.246 207 V C 2.667 178.739 176.094 -0.037 0.000 1.047 207 V CA 1.826 64.111 62.300 -0.025 0.000 1.035 207 V CB -1.081 30.764 31.823 0.038 0.000 0.658 207 V HN 0.563 nan 8.190 nan 0.000 0.452 208 A N 0.716 123.520 122.820 -0.026 0.000 1.892 208 A HA -0.272 4.044 4.320 -0.006 0.000 0.218 208 A C 2.052 179.611 177.584 -0.041 0.000 1.188 208 A CA 2.298 54.322 52.037 -0.020 0.000 0.631 208 A CB -0.743 18.248 19.000 -0.014 0.000 0.822 208 A HN 0.603 nan 8.150 nan 0.000 0.447 209 N N -0.323 118.337 118.700 -0.066 0.000 2.188 209 N HA -0.091 4.646 4.740 -0.006 0.000 0.184 209 N C 1.439 176.877 175.510 -0.121 0.000 1.018 209 N CA 1.041 54.041 53.050 -0.083 0.000 0.858 209 N CB -0.425 38.015 38.487 -0.077 0.000 0.989 209 N HN 0.300 nan 8.380 nan 0.000 0.426 210 L N 0.877 121.978 121.223 -0.203 0.000 2.072 210 L HA -0.037 4.299 4.340 -0.006 0.000 0.205 210 L C 2.321 179.142 176.870 -0.081 0.000 1.079 210 L CA 0.882 55.511 54.840 -0.351 0.000 0.752 210 L CB -1.093 40.335 42.059 -1.052 0.000 0.906 210 L HN 0.171 nan 8.230 nan 0.000 0.436 211 C N -0.644 118.669 119.300 0.022 0.000 2.413 211 C HA -0.177 4.279 4.460 -0.006 0.000 0.277 211 C C 2.730 177.784 174.990 0.106 0.000 1.265 211 C CA 0.629 59.755 59.018 0.180 0.000 1.752 211 C CB -0.685 27.123 27.740 0.113 0.000 1.998 211 C HN 0.460 nan 8.230 nan 0.000 0.489 212 K N 0.779 121.192 120.400 0.022 0.000 2.062 212 K HA -0.132 4.185 4.320 -0.006 0.000 0.205 212 K C 2.162 178.733 176.600 -0.049 0.000 1.051 212 K CA 1.043 57.323 56.287 -0.010 0.000 0.941 212 K CB -0.195 32.287 32.500 -0.031 0.000 0.719 212 K HN 0.435 nan 8.250 nan 0.000 0.440 213 K N 0.137 120.471 120.400 -0.111 0.000 2.020 213 K HA -0.185 4.131 4.320 -0.006 0.000 0.212 213 K C 1.124 177.517 176.600 -0.346 0.000 1.050 213 K CA 1.772 57.880 56.287 -0.299 0.000 0.929 213 K CB -0.075 32.157 32.500 -0.448 0.000 0.714 213 K HN 0.213 nan 8.250 nan 0.000 0.443 214 W N 0.751 122.071 121.300 0.034 0.000 3.316 214 W HA 0.210 4.865 4.660 -0.010 0.000 0.327 214 W C -0.083 176.472 176.519 0.059 0.000 1.232 214 W CA -0.421 56.974 57.345 0.082 0.000 1.805 214 W CB 0.130 29.720 29.460 0.217 0.000 1.090 214 W HN 0.220 nan 8.180 nan 0.000 0.654 215 N N 0.949 119.761 118.700 0.187 0.000 2.696 215 N HA -0.191 4.546 4.740 -0.006 0.000 0.256 215 N C -0.860 174.717 175.510 0.111 0.000 1.031 215 N CA 1.087 54.201 53.050 0.107 0.000 0.730 215 N CB -1.123 37.407 38.487 0.071 0.000 0.894 215 N HN 0.103 nan 8.380 nan 0.000 0.544 216 V N -0.883 119.111 119.914 0.135 0.000 2.769 216 V HA 0.805 4.922 4.120 -0.006 0.000 0.312 216 V C 0.287 176.379 176.094 -0.004 0.000 1.058 216 V CA -1.265 61.078 62.300 0.071 0.000 0.952 216 V CB 1.857 33.747 31.823 0.112 0.000 1.019 216 V HN 0.286 nan 8.190 nan 0.000 0.445 217 L N 5.274 126.445 121.223 -0.086 0.000 2.319 217 L HA 0.557 4.894 4.340 -0.006 0.000 0.280 217 L C -0.068 176.714 176.870 -0.147 0.000 1.099 217 L CA 0.206 54.947 54.840 -0.164 0.000 0.828 217 L CB 0.464 42.358 42.059 -0.275 0.000 1.150 217 L HN 1.042 nan 8.230 nan 0.000 0.442 218 C N 6.059 125.275 119.300 -0.139 0.000 2.307 218 C HA 0.681 5.138 4.460 -0.006 0.000 0.340 218 C C -0.113 174.763 174.990 -0.191 0.000 1.275 218 C CA -0.585 58.356 59.018 -0.128 0.000 1.811 218 C CB 0.088 27.779 27.740 -0.082 0.000 2.372 218 C HN 0.657 nan 8.230 nan 0.000 0.531 219 V N 6.307 126.099 119.914 -0.202 0.000 2.347 219 V HA 0.427 4.543 4.120 -0.006 0.000 0.280 219 V C 0.261 176.225 176.094 -0.217 0.000 1.021 219 V CA 0.003 62.161 62.300 -0.236 0.000 0.847 219 V CB 1.575 33.244 31.823 -0.256 0.000 0.990 219 V HN 0.913 nan 8.190 nan 0.000 0.444 220 S N 3.408 118.980 115.700 -0.213 0.000 2.520 220 S HA 0.250 4.716 4.470 -0.006 0.000 0.324 220 S C -0.485 174.009 174.600 -0.177 0.000 1.069 220 S CA -0.640 57.461 58.200 -0.165 0.000 1.121 220 S CB 0.444 63.565 63.200 -0.131 0.000 0.971 220 S HN 0.821 nan 8.310 nan 0.000 0.463 221 D N 3.971 124.283 120.400 -0.148 0.000 2.374 221 D HA 0.143 4.779 4.640 -0.006 0.000 0.240 221 D C 0.210 176.428 176.300 -0.137 0.000 1.229 221 D CA 0.023 53.929 54.000 -0.157 0.000 0.895 221 D CB 0.596 41.346 40.800 -0.084 0.000 1.046 221 D HN 0.641 nan 8.370 nan 0.000 0.498 222 E N 2.727 122.821 120.200 -0.176 0.000 2.685 222 E HA 0.060 4.407 4.350 -0.006 0.000 0.208 222 E C 1.597 178.019 176.600 -0.297 0.000 0.996 222 E CA -0.222 56.097 56.400 -0.134 0.000 1.054 222 E CB 1.042 30.739 29.700 -0.004 0.000 1.075 222 E HN 0.252 nan 8.360 nan 0.000 0.460 223 V N 0.154 119.805 119.914 -0.439 0.000 2.370 223 V HA -0.286 3.831 4.120 -0.006 0.000 0.252 223 V C 1.088 176.775 176.094 -0.678 0.000 1.068 223 V CA 1.872 63.790 62.300 -0.636 0.000 1.061 223 V CB -0.368 30.943 31.823 -0.853 0.000 0.656 223 V HN 0.504 nan 8.190 nan 0.000 0.455 224 Y N 0.124 120.230 120.300 -0.323 0.000 2.583 224 Y HA 0.100 4.647 4.550 -0.005 0.000 0.294 224 Y C 2.086 177.732 175.900 -0.423 0.000 1.170 224 Y CA 0.130 58.001 58.100 -0.382 0.000 1.265 224 Y CB -0.387 37.825 38.460 -0.414 0.000 1.119 224 Y HN 0.485 nan 8.280 nan 0.000 0.522 225 E N -0.249 119.673 120.200 -0.464 0.000 2.187 225 E HA -0.299 4.048 4.350 -0.006 0.000 0.199 225 E C 0.458 176.653 176.600 -0.674 0.000 1.004 225 E CA 2.100 57.975 56.400 -0.874 0.000 0.813 225 E CB -0.524 28.595 29.700 -0.968 0.000 0.736 225 E HN 0.658 nan 8.360 nan 0.000 0.468 226 H N -0.507 118.389 119.070 -0.290 0.000 2.539 226 H HA 0.277 4.829 4.556 -0.006 0.000 0.269 226 H C 0.629 175.818 175.328 -0.230 0.000 0.980 226 H CA 0.250 56.164 56.048 -0.223 0.000 1.152 226 H CB 0.264 29.904 29.762 -0.204 0.000 1.407 226 H HN 0.143 nan 8.280 nan 0.000 0.564 227 M N 0.788 120.257 119.600 -0.219 0.000 2.771 227 M HA 0.185 4.662 4.480 -0.006 0.000 0.341 227 M C -0.669 175.282 176.300 -0.581 0.000 1.226 227 M CA -0.190 54.882 55.300 -0.381 0.000 0.955 227 M CB 1.227 33.564 32.600 -0.439 0.000 1.318 227 M HN -0.085 nan 8.290 nan 0.000 0.514 228 V N 1.220 120.924 119.914 -0.351 0.000 2.583 228 V HA 0.254 4.370 4.120 -0.006 0.000 0.287 228 V C -0.131 175.823 176.094 -0.233 0.000 1.051 228 V CA -0.164 61.964 62.300 -0.287 0.000 1.010 228 V CB 0.604 32.419 31.823 -0.013 0.000 0.988 228 V HN 0.176 nan 8.190 nan 0.000 0.478 229 F N 2.243 122.297 119.950 0.173 0.000 2.385 229 F HA 0.392 4.916 4.527 -0.005 0.000 0.336 229 F C 0.898 176.824 175.800 0.211 0.000 1.100 229 F CA -1.009 57.099 58.000 0.180 0.000 1.116 229 F CB 0.426 39.539 39.000 0.188 0.000 1.166 229 F HN 0.419 nan 8.300 nan 0.000 0.511 230 E N 3.808 124.182 120.200 0.290 0.000 2.481 230 E HA -0.010 4.336 4.350 -0.006 0.000 0.263 230 E C -1.800 174.813 176.600 0.021 0.000 0.992 230 E CA -0.925 55.541 56.400 0.110 0.000 0.938 230 E CB 0.214 29.959 29.700 0.076 0.000 0.933 230 E HN 0.285 nan 8.360 nan 0.000 0.453 231 P HA 0.190 nan 4.420 nan 0.000 0.254 231 P C -0.457 176.617 177.300 -0.378 0.000 1.620 231 P CA -0.098 62.813 63.100 -0.315 0.000 1.050 231 P CB -0.052 31.433 31.700 -0.358 0.000 1.539 232 F N 0.353 120.356 119.950 0.088 0.000 2.362 232 F HA 0.490 5.014 4.527 -0.006 0.000 0.311 232 F C 1.170 177.007 175.800 0.062 0.000 1.161 232 F CA -0.420 57.624 58.000 0.073 0.000 1.085 232 F CB 0.887 39.938 39.000 0.085 0.000 1.311 232 F HN -0.214 nan 8.300 nan 0.000 0.524 233 E N -0.693 119.664 120.200 0.262 0.000 2.290 233 E HA 0.125 4.471 4.350 -0.006 0.000 0.274 233 E C -1.758 174.935 176.600 0.156 0.000 0.889 233 E CA -0.853 55.645 56.400 0.163 0.000 0.760 233 E CB 1.541 31.308 29.700 0.112 0.000 1.206 233 E HN 0.590 nan 8.360 nan 0.000 0.419 234 H N 3.977 123.078 119.070 0.052 0.000 2.819 234 H HA 0.301 4.853 4.556 -0.006 0.000 0.303 234 H C -0.677 174.675 175.328 0.040 0.000 1.058 234 H CA 0.265 56.329 56.048 0.027 0.000 1.471 234 H CB 0.184 29.938 29.762 -0.014 0.000 1.480 234 H HN 0.329 nan 8.280 nan 0.000 0.517 235 I N 5.855 126.218 120.570 -0.345 0.000 2.441 235 I HA 0.327 4.493 4.170 -0.006 0.000 0.295 235 I C 0.032 175.896 176.117 -0.423 0.000 0.994 235 I CA -0.819 60.330 61.300 -0.251 0.000 1.144 235 I CB 1.568 39.504 38.000 -0.107 0.000 1.314 235 I HN 0.542 nan 8.210 nan 0.000 0.445 236 R N 5.231 125.623 120.500 -0.181 0.000 2.202 236 R HA 0.317 4.653 4.340 -0.006 0.000 0.334 236 R C 1.120 177.417 176.300 -0.005 0.000 1.036 236 R CA -0.335 55.733 56.100 -0.054 0.000 0.878 236 R CB 1.267 31.661 30.300 0.156 0.000 1.067 236 R HN 0.706 nan 8.270 nan 0.000 0.457 237 I N 2.875 123.428 120.570 -0.027 0.000 2.335 237 I HA -0.348 3.818 4.170 -0.006 0.000 0.251 237 I C 2.188 178.329 176.117 0.040 0.000 1.129 237 I CA 1.394 62.691 61.300 -0.006 0.000 1.402 237 I CB 0.085 38.069 38.000 -0.028 0.000 1.069 237 I HN 0.815 nan 8.210 nan 0.000 0.424 238 C N -1.377 117.969 119.300 0.077 0.000 2.443 238 C HA -0.065 4.392 4.460 -0.006 0.000 0.290 238 C C 2.470 177.617 174.990 0.262 0.000 1.476 238 C CA 0.882 60.001 59.018 0.169 0.000 1.772 238 C CB -1.974 25.912 27.740 0.244 0.000 1.714 238 C HN 0.513 nan 8.230 nan 0.000 0.562 239 T N 0.534 115.191 114.554 0.173 0.000 3.065 239 T HA 0.285 4.632 4.350 -0.006 0.000 0.252 239 T C 0.727 175.478 174.700 0.086 0.000 1.099 239 T CA -0.012 62.169 62.100 0.134 0.000 1.063 239 T CB -0.232 68.699 68.868 0.104 0.000 0.948 239 T HN 0.506 nan 8.240 nan 0.000 0.506 240 L N 2.991 124.256 121.223 0.071 0.000 2.472 240 L HA 0.302 4.638 4.340 -0.006 0.000 0.260 240 L C -1.921 174.980 176.870 0.051 0.000 1.209 240 L CA -1.868 52.999 54.840 0.044 0.000 0.817 240 L CB -0.166 41.908 42.059 0.025 0.000 1.106 240 L HN 0.021 nan 8.230 nan 0.000 0.479 241 P HA 0.036 nan 4.420 nan 0.000 0.267 241 P C 0.666 177.988 177.300 0.037 0.000 1.209 241 P CA 0.519 63.638 63.100 0.032 0.000 0.763 241 P CB 0.824 32.534 31.700 0.016 0.000 0.816 242 G N 3.406 112.238 108.800 0.054 0.000 2.189 242 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.267 242 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.267 242 G C 0.889 175.827 174.900 0.064 0.000 0.975 242 G CA 0.251 45.383 45.100 0.054 0.000 0.644 242 G HN 0.410 nan 8.290 nan 0.000 0.537 243 M N -0.849 118.801 119.600 0.083 0.000 2.476 243 M HA 0.197 4.673 4.480 -0.006 0.000 0.262 243 M C 2.090 178.438 176.300 0.081 0.000 1.111 243 M CA 0.427 55.764 55.300 0.062 0.000 1.127 243 M CB -0.973 31.655 32.600 0.047 0.000 1.376 243 M HN 0.585 nan 8.290 nan 0.000 0.465 244 W N 2.433 123.730 121.300 -0.005 0.000 2.321 244 W HA -0.257 4.402 4.660 -0.003 0.000 0.306 244 W C 1.015 177.527 176.519 -0.010 0.000 1.217 244 W CA 1.931 59.278 57.345 0.003 0.000 1.257 244 W CB -0.111 29.360 29.460 0.019 0.000 1.145 244 W HN 0.258 nan 8.180 nan 0.000 0.509 245 E N -0.071 120.128 120.200 -0.001 0.000 2.347 245 E HA -0.180 4.166 4.350 -0.006 0.000 0.196 245 E C 1.752 178.253 176.600 -0.165 0.000 1.008 245 E CA 1.223 57.568 56.400 -0.092 0.000 0.852 245 E CB -0.311 29.405 29.700 0.027 0.000 0.783 245 E HN 0.441 nan 8.360 nan 0.000 0.505 246 R N -0.447 119.962 120.500 -0.152 0.000 2.629 246 R HA 0.297 4.634 4.340 -0.006 0.000 0.386 246 R C -0.499 175.675 176.300 -0.209 0.000 1.071 246 R CA -0.180 55.824 56.100 -0.161 0.000 1.104 246 R CB 0.376 30.625 30.300 -0.085 0.000 1.370 246 R HN -0.182 nan 8.270 nan 0.000 0.574 247 T N 1.300 115.676 114.554 -0.296 0.000 2.876 247 T HA 0.507 4.854 4.350 -0.006 0.000 0.289 247 T C -0.619 173.827 174.700 -0.423 0.000 1.014 247 T CA -0.480 61.436 62.100 -0.307 0.000 0.986 247 T CB 2.148 70.877 68.868 -0.231 0.000 1.021 247 T HN 0.108 nan 8.240 nan 0.000 0.458 248 I N 2.478 122.822 120.570 -0.376 0.000 2.389 248 I HA 0.453 4.620 4.170 -0.006 0.000 0.288 248 I C 0.290 176.154 176.117 -0.422 0.000 0.999 248 I CA -0.613 60.447 61.300 -0.400 0.000 1.129 248 I CB 1.962 39.776 38.000 -0.311 0.000 1.288 248 I HN 0.567 nan 8.210 nan 0.000 0.444 249 T N 6.775 120.961 114.554 -0.615 0.000 2.856 249 T HA 0.715 5.061 4.350 -0.006 0.000 0.283 249 T C -0.723 173.627 174.700 -0.583 0.000 1.008 249 T CA -0.434 61.282 62.100 -0.640 0.000 0.997 249 T CB 0.960 69.457 68.868 -0.619 0.000 0.992 249 T HN 0.364 nan 8.240 nan 0.000 0.454 250 I N 3.205 123.547 120.570 -0.380 0.000 2.474 250 I HA 0.673 4.839 4.170 -0.006 0.000 0.294 250 I C 0.740 176.623 176.117 -0.390 0.000 1.005 250 I CA -0.810 60.286 61.300 -0.340 0.000 1.113 250 I CB 2.091 39.916 38.000 -0.290 0.000 1.289 250 I HN 0.882 nan 8.210 nan 0.000 0.436 251 G N 2.621 110.983 108.800 -0.731 0.000 2.730 251 G HA2 0.648 4.605 3.960 -0.006 0.000 0.289 251 G HA3 0.648 4.605 3.960 -0.006 0.000 0.289 251 G C -1.678 172.371 174.900 -1.418 0.000 1.341 251 G CA -0.498 44.077 45.100 -0.875 0.000 0.932 251 G HN 0.458 nan 8.290 nan 0.000 0.481 252 S N -1.489 113.582 115.700 -1.048 0.000 2.575 252 S HA 0.560 5.027 4.470 -0.006 0.000 0.278 252 S C 0.926 175.368 174.600 -0.264 0.000 1.139 252 S CA 0.398 58.175 58.200 -0.704 0.000 0.954 252 S CB 1.509 64.467 63.200 -0.404 0.000 1.054 252 S HN 1.427 nan 8.310 nan 0.000 0.483 253 A N 3.964 126.839 122.820 0.091 0.000 2.014 253 A HA 0.212 4.529 4.320 -0.006 0.000 0.218 253 A C 2.000 179.776 177.584 0.320 0.000 1.163 253 A CA 1.617 53.982 52.037 0.546 0.000 0.652 253 A CB -1.198 18.275 19.000 0.788 0.000 0.808 253 A HN 1.120 nan 8.150 nan 0.000 0.449 254 G N -0.021 108.884 108.800 0.176 0.000 2.422 254 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.218 254 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.218 254 G C 1.595 176.563 174.900 0.114 0.000 1.146 254 G CA 1.050 46.219 45.100 0.116 0.000 0.769 254 G HN 0.436 nan 8.290 nan 0.000 0.547 255 K N 0.106 120.538 120.400 0.053 0.000 2.128 255 K HA 0.069 4.386 4.320 -0.006 0.000 0.202 255 K C 2.593 179.256 176.600 0.105 0.000 1.050 255 K CA 0.904 57.232 56.287 0.068 0.000 0.966 255 K CB -1.070 31.329 32.500 -0.168 0.000 0.759 255 K HN 0.155 nan 8.250 nan 0.000 0.454 256 T N 1.056 115.653 114.554 0.072 0.000 2.746 256 T HA -0.073 4.274 4.350 -0.006 0.000 0.267 256 T C 0.997 175.616 174.700 -0.135 0.000 1.039 256 T CA 1.314 63.397 62.100 -0.029 0.000 1.142 256 T CB -0.153 68.691 68.868 -0.040 0.000 0.866 256 T HN 0.077 nan 8.240 nan 0.000 0.444 257 F N 0.738 120.824 119.950 0.226 0.000 2.661 257 F HA 0.374 4.897 4.527 -0.006 0.000 0.306 257 F C 1.081 176.884 175.800 0.005 0.000 1.094 257 F CA -0.555 57.502 58.000 0.096 0.000 1.254 257 F CB -0.140 38.766 39.000 -0.157 0.000 1.040 257 F HN -0.114 nan 8.300 nan 0.000 0.562 258 S N 1.079 116.941 115.700 0.271 0.000 3.682 258 S HA -0.204 4.262 4.470 -0.006 0.000 0.354 258 S C -0.112 174.450 174.600 -0.063 0.000 1.034 258 S CA 0.305 58.640 58.200 0.224 0.000 1.084 258 S CB -1.967 61.477 63.200 0.407 0.000 0.903 258 S HN 0.359 nan 8.310 nan 0.000 0.470 259 L N 0.711 121.845 121.223 -0.148 0.000 2.529 259 L HA 0.279 4.615 4.340 -0.006 0.000 0.246 259 L C 1.369 178.129 176.870 -0.183 0.000 1.394 259 L CA -0.312 54.279 54.840 -0.415 0.000 0.906 259 L CB 0.922 42.333 42.059 -1.080 0.000 1.170 259 L HN 0.174 nan 8.230 nan 0.000 0.501 260 T N 0.359 114.874 114.554 -0.066 0.000 2.833 260 T HA -0.109 4.237 4.350 -0.006 0.000 0.269 260 T C 1.763 176.486 174.700 0.038 0.000 1.054 260 T CA 1.761 63.875 62.100 0.023 0.000 1.135 260 T CB 0.092 68.987 68.868 0.045 0.000 0.869 260 T HN 0.726 nan 8.240 nan 0.000 0.466 261 G N -1.036 107.779 108.800 0.024 0.000 2.848 261 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.208 261 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.208 261 G C 0.876 175.968 174.900 0.321 0.000 1.152 261 G CA -0.125 45.043 45.100 0.113 0.000 0.789 261 G HN 0.462 nan 8.290 nan 0.000 0.531 262 W N 0.074 121.379 121.300 0.007 0.000 2.640 262 W HA 0.296 4.952 4.660 -0.006 0.000 0.268 262 W C 0.772 177.322 176.519 0.051 0.000 1.263 262 W CA -0.547 56.817 57.345 0.032 0.000 1.344 262 W CB 0.293 29.786 29.460 0.055 0.000 1.093 262 W HN -0.011 nan 8.180 nan 0.000 0.603 263 K N 0.531 121.086 120.400 0.259 0.000 3.451 263 K HA -0.192 4.125 4.320 -0.006 0.000 0.273 263 K C -0.645 176.064 176.600 0.183 0.000 0.944 263 K CA 0.771 57.158 56.287 0.167 0.000 0.734 263 K CB -1.965 30.599 32.500 0.107 0.000 1.437 263 K HN 0.063 nan 8.250 nan 0.000 0.454 264 I N 0.075 120.782 120.570 0.229 0.000 2.533 264 I HA 0.536 4.703 4.170 -0.006 0.000 0.290 264 I C 0.989 177.231 176.117 0.209 0.000 1.056 264 I CA -0.356 61.098 61.300 0.258 0.000 1.057 264 I CB 2.030 40.247 38.000 0.360 0.000 1.240 264 I HN 0.333 nan 8.210 nan 0.000 0.423 265 G N 4.738 113.615 108.800 0.130 0.000 2.975 265 G HA2 0.793 4.750 3.960 -0.006 0.000 0.291 265 G HA3 0.793 4.750 3.960 -0.006 0.000 0.291 265 G C -2.353 172.608 174.900 0.101 0.000 1.334 265 G CA -0.520 44.460 45.100 -0.200 0.000 0.843 265 G HN 0.603 nan 8.290 nan 0.000 0.548 266 W N -2.327 119.019 121.300 0.076 0.000 3.146 266 W HA 0.807 5.463 4.660 -0.007 0.000 0.319 266 W C -0.655 175.848 176.519 -0.026 0.000 1.258 266 W CA -1.429 55.942 57.345 0.043 0.000 1.189 266 W CB 1.176 30.690 29.460 0.090 0.000 1.412 266 W HN 0.984 nan 8.180 nan 0.000 0.567 267 A N 2.234 125.164 122.820 0.184 0.000 2.342 267 A HA 0.886 5.203 4.320 -0.006 0.000 0.323 267 A C -1.710 175.952 177.584 0.130 0.000 1.125 267 A CA -0.901 51.156 52.037 0.032 0.000 0.785 267 A CB 0.705 19.668 19.000 -0.061 0.000 1.221 267 A HN 1.145 nan 8.150 nan 0.000 0.463 268 Y N 0.022 120.314 120.300 -0.013 0.000 2.545 268 Y HA 0.901 5.448 4.550 -0.005 0.000 0.348 268 Y C 0.214 176.003 175.900 -0.186 0.000 1.002 268 Y CA -0.561 57.510 58.100 -0.049 0.000 1.039 268 Y CB 1.444 39.890 38.460 -0.022 0.000 1.271 268 Y HN 1.495 nan 8.280 nan 0.000 0.467 269 G N 0.713 109.471 108.800 -0.071 0.000 2.341 269 G HA2 0.317 4.273 3.960 -0.006 0.000 0.293 269 G HA3 0.317 4.273 3.960 -0.006 0.000 0.293 269 G C -3.509 171.146 174.900 -0.408 0.000 1.298 269 G CA -1.236 43.449 45.100 -0.692 0.000 0.868 269 G HN 0.525 nan 8.290 nan 0.000 0.540 270 P HA 0.129 nan 4.420 nan 0.000 0.266 270 P C 0.753 178.025 177.300 -0.047 0.000 1.195 270 P CA 0.203 63.221 63.100 -0.138 0.000 0.768 270 P CB 1.343 32.908 31.700 -0.225 0.000 0.838 271 E N 2.883 123.114 120.200 0.053 0.000 2.086 271 E HA -0.297 4.050 4.350 -0.006 0.000 0.200 271 E C 1.860 178.462 176.600 0.003 0.000 1.012 271 E CA 1.919 58.339 56.400 0.032 0.000 0.812 271 E CB -0.373 29.365 29.700 0.062 0.000 0.743 271 E HN 0.518 nan 8.360 nan 0.000 0.453 272 A N 1.017 123.841 122.820 0.007 0.000 1.892 272 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 272 A C 2.241 179.831 177.584 0.011 0.000 1.188 272 A CA 1.652 53.693 52.037 0.007 0.000 0.631 272 A CB -0.737 18.267 19.000 0.007 0.000 0.822 272 A HN 0.335 nan 8.150 nan 0.000 0.447 273 L N -0.901 120.311 121.223 -0.019 0.000 2.109 273 L HA -0.068 4.268 4.340 -0.006 0.000 0.207 273 L C 2.356 179.269 176.870 0.071 0.000 1.086 273 L CA 0.680 55.537 54.840 0.027 0.000 0.760 273 L CB -0.407 41.561 42.059 -0.152 0.000 0.910 273 L HN 0.361 nan 8.230 nan 0.000 0.437 274 L N -0.314 120.891 121.223 -0.031 0.000 2.313 274 L HA -0.137 4.200 4.340 -0.006 0.000 0.214 274 L C 2.505 179.307 176.870 -0.113 0.000 1.119 274 L CA 0.689 55.486 54.840 -0.071 0.000 0.809 274 L CB -0.455 41.543 42.059 -0.103 0.000 0.933 274 L HN 0.290 nan 8.230 nan 0.000 0.449 275 K N 0.902 121.254 120.400 -0.081 0.000 2.074 275 K HA -0.208 4.108 4.320 -0.006 0.000 0.209 275 K C 1.756 178.292 176.600 -0.107 0.000 1.048 275 K CA 1.612 57.845 56.287 -0.090 0.000 0.926 275 K CB -0.006 32.474 32.500 -0.034 0.000 0.713 275 K HN 0.461 nan 8.250 nan 0.000 0.444 276 N N 0.525 119.147 118.700 -0.130 0.000 2.069 276 N HA -0.170 4.567 4.740 -0.006 0.000 0.191 276 N C 1.894 177.294 175.510 -0.185 0.000 1.031 276 N CA 1.463 54.371 53.050 -0.237 0.000 0.852 276 N CB -0.182 37.935 38.487 -0.618 0.000 1.018 276 N HN 0.199 nan 8.380 nan 0.000 0.423 277 L N 1.129 122.268 121.223 -0.141 0.000 2.093 277 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 277 L C 2.285 179.116 176.870 -0.064 0.000 1.085 277 L CA 1.087 55.877 54.840 -0.084 0.000 0.755 277 L CB -0.745 41.275 42.059 -0.065 0.000 0.904 277 L HN 0.161 nan 8.230 nan 0.000 0.435 278 Q N -0.179 119.512 119.800 -0.181 0.000 2.096 278 Q HA -0.194 4.142 4.340 -0.006 0.000 0.204 278 Q C 2.362 178.402 176.000 0.066 0.000 0.982 278 Q CA 1.447 57.097 55.803 -0.255 0.000 0.850 278 Q CB -0.122 28.251 28.738 -0.607 0.000 0.901 278 Q HN 0.459 nan 8.270 nan 0.000 0.422 279 M N -0.384 119.237 119.600 0.036 0.000 2.254 279 M HA -0.096 4.381 4.480 -0.006 0.000 0.265 279 M C 2.200 178.556 176.300 0.094 0.000 1.066 279 M CA 1.002 56.350 55.300 0.080 0.000 1.123 279 M CB -0.587 32.026 32.600 0.023 0.000 1.388 279 M HN 0.090 nan 8.290 nan 0.000 0.425 280 V N -0.629 119.329 119.914 0.074 0.000 2.283 280 V HA -0.260 3.856 4.120 -0.006 0.000 0.243 280 V C 2.415 178.623 176.094 0.190 0.000 1.039 280 V CA 2.156 64.519 62.300 0.105 0.000 1.016 280 V CB -1.093 30.770 31.823 0.066 0.000 0.650 280 V HN 0.433 nan 8.190 nan 0.000 0.449 281 H N 1.226 120.371 119.070 0.126 0.000 2.319 281 H HA -0.250 4.302 4.556 -0.007 0.000 0.299 281 H C 2.405 177.866 175.328 0.222 0.000 1.092 281 H CA 2.390 58.541 56.048 0.171 0.000 1.302 281 H CB -0.220 29.628 29.762 0.143 0.000 1.373 281 H HN 0.637 nan 8.280 nan 0.000 0.497 282 Q N -0.793 119.164 119.800 0.261 0.000 2.297 282 Q HA -0.127 4.209 4.340 -0.006 0.000 0.208 282 Q C 0.576 176.677 176.000 0.168 0.000 0.981 282 Q CA 1.622 57.586 55.803 0.269 0.000 0.876 282 Q CB 0.093 29.048 28.738 0.361 0.000 0.921 282 Q HN 0.371 nan 8.270 nan 0.000 0.446 283 N N -0.708 118.063 118.700 0.119 0.000 2.416 283 N HA 0.141 4.877 4.740 -0.006 0.000 0.267 283 N C -0.474 175.087 175.510 0.086 0.000 1.294 283 N CA -0.017 53.085 53.050 0.086 0.000 0.891 283 N CB 0.955 39.487 38.487 0.075 0.000 1.238 283 N HN 0.294 nan 8.380 nan 0.000 0.508 284 C N -1.061 118.283 119.300 0.073 0.000 2.662 284 C HA 0.237 4.693 4.460 -0.006 0.000 0.307 284 C C 2.099 177.107 174.990 0.031 0.000 1.796 284 C CA 0.460 59.530 59.018 0.086 0.000 2.153 284 C CB -0.381 27.460 27.740 0.167 0.000 1.725 284 C HN 0.184 nan 8.230 nan 0.000 0.733 285 V N -2.184 117.704 119.914 -0.044 0.000 3.570 285 V HA 0.308 4.424 4.120 -0.006 0.000 0.257 285 V C 1.373 177.450 176.094 -0.027 0.000 1.272 285 V CA 1.514 63.793 62.300 -0.035 0.000 1.079 285 V CB -0.733 31.085 31.823 -0.008 0.000 0.829 285 V HN 0.812 nan 8.190 nan 0.000 0.454 286 Y N 0.485 120.594 120.300 -0.319 0.000 2.740 286 Y HA -0.380 4.166 4.550 -0.007 0.000 0.482 286 Y C 0.717 176.536 175.900 -0.136 0.000 1.156 286 Y CA 2.298 60.260 58.100 -0.230 0.000 2.839 286 Y CB -1.380 37.006 38.460 -0.124 0.000 0.979 286 Y HN 0.600 nan 8.280 nan 0.000 0.561 287 T N 0.305 114.650 114.554 -0.348 0.000 2.821 287 T HA 0.623 4.970 4.350 -0.006 0.000 0.306 287 T C -1.192 173.541 174.700 0.056 0.000 1.313 287 T CA -0.016 61.956 62.100 -0.213 0.000 1.012 287 T CB 1.078 69.716 68.868 -0.382 0.000 1.298 287 T HN 0.515 nan 8.240 nan 0.000 0.502 288 C N 1.818 121.186 119.300 0.113 0.000 2.531 288 C HA 0.911 5.367 4.460 -0.006 0.000 0.369 288 C C 0.882 175.916 174.990 0.075 0.000 1.258 288 C CA -0.872 58.220 59.018 0.123 0.000 1.876 288 C CB 0.827 28.664 27.740 0.162 0.000 2.256 288 C HN 1.086 nan 8.230 nan 0.000 0.510 289 A N 1.283 124.127 122.820 0.039 0.000 2.548 289 A HA 0.326 4.643 4.320 -0.006 0.000 0.247 289 A C 1.192 178.725 177.584 -0.085 0.000 1.067 289 A CA 0.448 52.469 52.037 -0.026 0.000 0.757 289 A CB -0.103 18.858 19.000 -0.065 0.000 0.996 289 A HN 0.970 nan 8.150 nan 0.000 0.504 290 T N 4.483 118.969 114.554 -0.114 0.000 2.674 290 T HA -0.070 4.277 4.350 -0.006 0.000 0.265 290 T C -0.573 173.942 174.700 -0.308 0.000 1.039 290 T CA 2.043 64.001 62.100 -0.237 0.000 1.150 290 T CB -0.887 67.894 68.868 -0.144 0.000 0.864 290 T HN 0.686 nan 8.240 nan 0.000 0.427 291 P HA 0.093 nan 4.420 nan 0.000 0.221 291 P C 1.521 178.653 177.300 -0.281 0.000 1.150 291 P CA 0.877 63.842 63.100 -0.226 0.000 0.800 291 P CB -0.231 31.350 31.700 -0.197 0.000 0.787 292 I N -0.175 120.202 120.570 -0.321 0.000 2.202 292 I HA -0.216 3.950 4.170 -0.006 0.000 0.242 292 I C 2.747 178.768 176.117 -0.159 0.000 1.091 292 I CA 1.414 62.461 61.300 -0.421 0.000 1.368 292 I CB -0.719 37.046 38.000 -0.392 0.000 1.058 292 I HN -0.033 nan 8.210 nan 0.000 0.410 293 Q N 0.303 120.048 119.800 -0.092 0.000 2.124 293 Q HA -0.271 4.066 4.340 -0.006 0.000 0.202 293 Q C 2.063 178.107 176.000 0.072 0.000 0.977 293 Q CA 1.624 57.453 55.803 0.043 0.000 0.850 293 Q CB -0.080 28.664 28.738 0.011 0.000 0.901 293 Q HN 0.371 nan 8.270 nan 0.000 0.429 294 E N 0.870 121.002 120.200 -0.113 0.000 2.051 294 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 294 E C 1.775 178.426 176.600 0.084 0.000 0.991 294 E CA 1.503 57.932 56.400 0.049 0.000 0.799 294 E CB -0.241 29.440 29.700 -0.033 0.000 0.748 294 E HN 0.318 nan 8.360 nan 0.000 0.449 295 A N 0.477 123.300 122.820 0.006 0.000 1.908 295 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 295 A C 2.382 180.047 177.584 0.135 0.000 1.181 295 A CA 1.653 53.723 52.037 0.056 0.000 0.627 295 A CB -0.756 18.223 19.000 -0.034 0.000 0.818 295 A HN 0.380 nan 8.150 nan 0.000 0.445 296 I N -0.363 120.330 120.570 0.206 0.000 2.315 296 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 296 I C 2.933 179.208 176.117 0.265 0.000 1.117 296 I CA 0.900 62.324 61.300 0.207 0.000 1.404 296 I CB -0.267 38.002 38.000 0.447 0.000 1.071 296 I HN 0.361 nan 8.210 nan 0.000 0.419 297 A N 0.373 123.384 122.820 0.319 0.000 1.902 297 A HA -0.155 4.162 4.320 -0.006 0.000 0.217 297 A C 2.427 180.156 177.584 0.242 0.000 1.181 297 A CA 1.728 53.967 52.037 0.337 0.000 0.623 297 A CB -0.935 18.229 19.000 0.274 0.000 0.818 297 A HN 0.234 nan 8.150 nan 0.000 0.443 298 V N -0.052 119.953 119.914 0.153 0.000 2.343 298 V HA -0.180 3.936 4.120 -0.006 0.000 0.247 298 V C 2.823 178.957 176.094 0.067 0.000 1.051 298 V CA 1.906 64.265 62.300 0.099 0.000 1.036 298 V CB -1.466 30.405 31.823 0.080 0.000 0.654 298 V HN 0.620 nan 8.190 nan 0.000 0.451 299 G N -0.781 108.010 108.800 -0.015 0.000 2.446 299 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.217 299 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.217 299 G C 1.553 176.463 174.900 0.016 0.000 1.168 299 G CA 0.966 45.969 45.100 -0.162 0.000 0.771 299 G HN 0.473 nan 8.290 nan 0.000 0.551 300 F N 0.924 121.032 119.950 0.263 0.000 2.134 300 F HA 0.017 4.540 4.527 -0.006 0.000 0.299 300 F C 2.862 178.747 175.800 0.143 0.000 1.097 300 F CA 1.474 59.686 58.000 0.354 0.000 1.264 300 F CB -0.048 39.123 39.000 0.286 0.000 1.001 300 F HN 0.177 nan 8.300 nan 0.000 0.479 301 E N -0.395 119.958 120.200 0.254 0.000 2.085 301 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 301 E C 2.092 178.707 176.600 0.025 0.000 0.994 301 E CA 1.827 58.297 56.400 0.117 0.000 0.801 301 E CB -0.340 29.409 29.700 0.080 0.000 0.743 301 E HN 0.346 nan 8.360 nan 0.000 0.453 302 T N 1.313 115.839 114.554 -0.047 0.000 2.684 302 T HA -0.148 4.199 4.350 -0.006 0.000 0.267 302 T C 1.615 176.181 174.700 -0.225 0.000 1.036 302 T CA 1.137 63.113 62.100 -0.207 0.000 1.148 302 T CB -0.135 68.447 68.868 -0.477 0.000 0.863 302 T HN 0.090 nan 8.240 nan 0.000 0.436 303 E N 1.011 121.093 120.200 -0.197 0.000 2.150 303 E HA 0.044 4.391 4.350 -0.006 0.000 0.193 303 E C 2.280 178.816 176.600 -0.108 0.000 0.985 303 E CA 0.533 56.770 56.400 -0.272 0.000 0.814 303 E CB -0.461 28.893 29.700 -0.578 0.000 0.752 303 E HN 0.453 nan 8.360 nan 0.000 0.466 304 L N 0.761 121.999 121.223 0.026 0.000 2.191 304 L HA -0.150 4.187 4.340 -0.006 0.000 0.212 304 L C 2.198 179.069 176.870 0.001 0.000 1.103 304 L CA 1.075 55.947 54.840 0.054 0.000 0.769 304 L CB -0.174 41.933 42.059 0.079 0.000 0.908 304 L HN 0.015 nan 8.230 nan 0.000 0.438 305 K N 0.527 120.909 120.400 -0.030 0.000 2.439 305 K HA -0.080 4.236 4.320 -0.006 0.000 0.197 305 K C 0.861 177.433 176.600 -0.046 0.000 1.041 305 K CA 0.680 56.944 56.287 -0.038 0.000 0.970 305 K CB 0.080 32.549 32.500 -0.051 0.000 0.773 305 K HN 0.427 nan 8.250 nan 0.000 0.479 306 R N -0.168 120.295 120.500 -0.063 0.000 2.617 306 R HA 0.202 4.539 4.340 -0.006 0.000 0.432 306 R C 0.826 177.095 176.300 -0.052 0.000 1.018 306 R CA -0.168 55.895 56.100 -0.061 0.000 1.077 306 R CB -0.503 29.746 30.300 -0.085 0.000 1.394 306 R HN -0.046 nan 8.270 nan 0.000 0.608 307 L N 0.727 121.936 121.223 -0.022 0.000 2.079 307 L HA -0.099 4.238 4.340 -0.006 0.000 0.210 307 L C 1.406 178.293 176.870 0.028 0.000 1.081 307 L CA 1.321 56.170 54.840 0.016 0.000 0.752 307 L CB -0.121 41.975 42.059 0.061 0.000 0.896 307 L HN 0.204 nan 8.230 nan 0.000 0.433 308 K N -0.197 120.213 120.400 0.017 0.000 2.444 308 K HA 0.098 4.414 4.320 -0.006 0.000 0.193 308 K C 0.893 177.502 176.600 0.015 0.000 1.024 308 K CA 0.154 56.455 56.287 0.023 0.000 1.077 308 K CB 0.061 32.572 32.500 0.018 0.000 0.833 308 K HN 0.297 nan 8.250 nan 0.000 0.517 309 S N 1.123 116.824 115.700 0.002 0.000 2.562 309 S HA 0.271 4.738 4.470 -0.006 0.000 0.275 309 S C -2.026 172.579 174.600 0.008 0.000 1.281 309 S CA -1.172 57.028 58.200 0.001 0.000 1.045 309 S CB 1.821 65.014 63.200 -0.012 0.000 0.962 309 S HN -0.220 nan 8.310 nan 0.000 0.503 310 P HA -0.133 nan 4.420 nan 0.000 0.219 310 P C 1.326 178.646 177.300 0.033 0.000 1.146 310 P CA 1.070 64.187 63.100 0.029 0.000 0.808 310 P CB 0.022 31.741 31.700 0.031 0.000 0.779 311 E N -0.741 119.475 120.200 0.025 0.000 2.478 311 E HA -0.061 4.286 4.350 -0.006 0.000 0.194 311 E C 0.335 176.953 176.600 0.030 0.000 1.045 311 E CA -0.043 56.382 56.400 0.041 0.000 0.868 311 E CB -1.190 28.530 29.700 0.034 0.000 0.885 311 E HN 0.090 nan 8.360 nan 0.000 0.505 312 C N 2.127 121.414 119.300 -0.022 0.000 2.437 312 C HA -0.103 4.353 4.460 -0.006 0.000 0.399 312 C C 1.582 176.556 174.990 -0.027 0.000 1.478 312 C CA -0.276 58.683 59.018 -0.098 0.000 1.538 312 C CB -1.414 26.242 27.740 -0.140 0.000 2.506 312 C HN 0.480 nan 8.230 nan 0.000 0.603 313 Y N 4.909 125.102 120.300 -0.178 0.000 2.315 313 Y HA -0.043 4.504 4.550 -0.006 0.000 0.288 313 Y C 1.637 177.544 175.900 0.012 0.000 1.154 313 Y CA 1.961 60.038 58.100 -0.040 0.000 1.229 313 Y CB -0.392 38.114 38.460 0.077 0.000 0.980 313 Y HN 0.811 nan 8.280 nan 0.000 0.540 314 F N -0.372 119.490 119.950 -0.146 0.000 2.293 314 F HA -0.162 4.362 4.527 -0.005 0.000 0.300 314 F C 1.940 177.651 175.800 -0.148 0.000 1.086 314 F CA 0.855 58.655 58.000 -0.332 0.000 1.375 314 F CB -0.977 37.781 39.000 -0.403 0.000 1.045 314 F HN 0.138 nan 8.300 nan 0.000 0.516 315 N N -0.681 118.063 118.700 0.073 0.000 2.432 315 N HA -0.061 4.676 4.740 -0.006 0.000 0.174 315 N C 2.041 177.565 175.510 0.023 0.000 1.037 315 N CA 1.238 54.322 53.050 0.057 0.000 0.892 315 N CB -0.342 38.177 38.487 0.054 0.000 1.049 315 N HN 0.258 nan 8.380 nan 0.000 0.442 316 S N 0.363 116.064 115.700 0.002 0.000 2.458 316 S HA 0.106 4.573 4.470 -0.006 0.000 0.223 316 S C 1.967 176.552 174.600 -0.026 0.000 1.019 316 S CA -0.099 58.115 58.200 0.025 0.000 0.937 316 S CB -0.277 62.980 63.200 0.095 0.000 0.788 316 S HN 0.241 nan 8.310 nan 0.000 0.511 317 I N 1.760 122.204 120.570 -0.210 0.000 2.264 317 I HA -0.203 3.964 4.170 -0.006 0.000 0.248 317 I C 2.273 178.337 176.117 -0.088 0.000 1.111 317 I CA 1.296 62.428 61.300 -0.280 0.000 1.382 317 I CB -0.344 37.276 38.000 -0.634 0.000 1.060 317 I HN 0.276 nan 8.210 nan 0.000 0.418 318 S N 0.559 116.226 115.700 -0.056 0.000 2.365 318 S HA -0.182 4.285 4.470 -0.006 0.000 0.225 318 S C 1.884 176.641 174.600 0.262 0.000 1.039 318 S CA 1.532 59.764 58.200 0.055 0.000 1.033 318 S CB -0.810 62.398 63.200 0.015 0.000 0.887 318 S HN 0.744 nan 8.310 nan 0.000 0.447 319 G N 0.501 109.400 108.800 0.165 0.000 2.421 319 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.217 319 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.217 319 G C 1.197 176.189 174.900 0.153 0.000 1.143 319 G CA 0.756 45.951 45.100 0.158 0.000 0.784 319 G HN 0.583 nan 8.290 nan 0.000 0.541 320 E N -0.386 119.905 120.200 0.150 0.000 2.051 320 E HA -0.100 4.247 4.350 -0.006 0.000 0.192 320 E C 2.224 178.951 176.600 0.212 0.000 0.991 320 E CA 0.628 57.132 56.400 0.173 0.000 0.799 320 E CB -0.093 29.726 29.700 0.198 0.000 0.748 320 E HN 0.260 nan 8.360 nan 0.000 0.449 321 L N 0.610 121.983 121.223 0.251 0.000 2.313 321 L HA 0.002 4.339 4.340 -0.006 0.000 0.214 321 L C 2.243 179.310 176.870 0.329 0.000 1.119 321 L CA 1.239 56.305 54.840 0.376 0.000 0.809 321 L CB -0.624 41.699 42.059 0.441 0.000 0.933 321 L HN 0.334 nan 8.230 nan 0.000 0.449 322 M N -1.183 118.543 119.600 0.210 0.000 2.132 322 M HA -0.163 4.313 4.480 -0.006 0.000 0.263 322 M C 2.188 178.376 176.300 -0.187 0.000 1.065 322 M CA 1.687 56.848 55.300 -0.233 0.000 1.122 322 M CB 0.007 32.551 32.600 -0.093 0.000 1.365 322 M HN 0.205 nan 8.290 nan 0.000 0.411 323 A N 0.786 123.587 122.820 -0.030 0.000 1.940 323 A HA -0.218 4.098 4.320 -0.006 0.000 0.219 323 A C 2.015 179.593 177.584 -0.011 0.000 1.176 323 A CA 2.055 54.083 52.037 -0.015 0.000 0.631 323 A CB -0.557 18.459 19.000 0.026 0.000 0.814 323 A HN 0.592 nan 8.150 nan 0.000 0.446 324 K N -0.941 119.479 120.400 0.033 0.000 2.062 324 K HA -0.077 4.240 4.320 -0.006 0.000 0.205 324 K C 2.359 178.803 176.600 -0.260 0.000 1.051 324 K CA 1.113 57.453 56.287 0.088 0.000 0.941 324 K CB -0.183 32.530 32.500 0.355 0.000 0.719 324 K HN 0.461 nan 8.250 nan 0.000 0.440 325 R N 1.415 121.473 120.500 -0.737 0.000 2.096 325 R HA -0.198 4.138 4.340 -0.006 0.000 0.240 325 R C 1.271 177.163 176.300 -0.681 0.000 1.139 325 R CA 2.161 57.423 56.100 -1.396 0.000 0.952 325 R CB -0.157 29.424 30.300 -1.199 0.000 0.854 325 R HN 0.144 nan 8.270 nan 0.000 0.436 326 D N -0.692 119.464 120.400 -0.407 0.000 2.144 326 D HA -0.167 4.469 4.640 -0.006 0.000 0.200 326 D C 1.591 177.798 176.300 -0.154 0.000 0.978 326 D CA 0.983 54.839 54.000 -0.239 0.000 0.833 326 D CB -0.400 40.312 40.800 -0.147 0.000 0.961 326 D HN 0.298 nan 8.370 nan 0.000 0.470 327 Y N 1.083 121.266 120.300 -0.195 0.000 2.114 327 Y HA -0.177 4.370 4.550 -0.006 0.000 0.284 327 Y C 2.408 178.158 175.900 -0.250 0.000 1.143 327 Y CA 1.580 59.626 58.100 -0.090 0.000 1.135 327 Y CB -0.343 38.137 38.460 0.034 0.000 0.980 327 Y HN -0.138 nan 8.280 nan 0.000 0.499 328 M N -0.146 119.196 119.600 -0.430 0.000 2.080 328 M HA -0.191 4.286 4.480 -0.006 0.000 0.260 328 M C 2.287 178.009 176.300 -0.964 0.000 1.068 328 M CA 2.198 56.870 55.300 -1.046 0.000 1.109 328 M CB -0.353 31.980 32.600 -0.446 0.000 1.342 328 M HN 0.365 nan 8.290 nan 0.000 0.405 329 A N -0.685 121.820 122.820 -0.525 0.000 1.940 329 A HA -0.203 4.114 4.320 -0.006 0.000 0.219 329 A C 2.215 179.623 177.584 -0.293 0.000 1.176 329 A CA 2.312 54.155 52.037 -0.323 0.000 0.631 329 A CB -1.161 17.703 19.000 -0.227 0.000 0.814 329 A HN 0.648 nan 8.150 nan 0.000 0.446 330 S N -0.622 114.884 115.700 -0.324 0.000 2.357 330 S HA -0.112 4.354 4.470 -0.006 0.000 0.221 330 S C 1.805 176.293 174.600 -0.187 0.000 1.031 330 S CA 1.658 59.730 58.200 -0.212 0.000 0.982 330 S CB -0.584 62.523 63.200 -0.155 0.000 0.853 330 S HN 0.832 nan 8.310 nan 0.000 0.458 331 F N 1.438 121.231 119.950 -0.262 0.000 2.325 331 F HA 0.268 4.792 4.527 -0.006 0.000 0.299 331 F C 1.707 177.468 175.800 -0.064 0.000 1.090 331 F CA 0.426 58.303 58.000 -0.204 0.000 1.392 331 F CB -0.832 37.972 39.000 -0.327 0.000 1.053 331 F HN 0.143 nan 8.300 nan 0.000 0.521 332 L N 0.779 121.894 121.223 -0.181 0.000 2.046 332 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 332 L C 2.940 179.866 176.870 0.093 0.000 1.077 332 L CA 1.331 56.199 54.840 0.047 0.000 0.747 332 L CB -1.147 40.900 42.059 -0.019 0.000 0.896 332 L HN 0.368 nan 8.230 nan 0.000 0.432 333 A N -0.335 122.497 122.820 0.020 0.000 1.898 333 A HA -0.230 4.086 4.320 -0.006 0.000 0.216 333 A C 2.283 179.898 177.584 0.052 0.000 1.181 333 A CA 1.570 53.630 52.037 0.039 0.000 0.620 333 A CB -0.503 18.502 19.000 0.008 0.000 0.819 333 A HN 0.471 nan 8.150 nan 0.000 0.442 334 E N -0.055 120.176 120.200 0.052 0.000 2.085 334 E HA -0.159 4.188 4.350 -0.006 0.000 0.194 334 E C 1.595 178.239 176.600 0.074 0.000 0.994 334 E CA 1.639 58.074 56.400 0.058 0.000 0.801 334 E CB -0.155 29.583 29.700 0.063 0.000 0.743 334 E HN 0.277 nan 8.360 nan 0.000 0.453 335 V N 0.218 120.202 119.914 0.117 0.000 3.380 335 V HA -0.007 4.110 4.120 -0.006 0.000 0.268 335 V C 1.242 177.396 176.094 0.099 0.000 1.168 335 V CA 1.217 63.590 62.300 0.122 0.000 1.156 335 V CB -0.100 31.853 31.823 0.217 0.000 0.785 335 V HN 0.630 nan 8.190 nan 0.000 0.487 336 G N -0.053 108.804 108.800 0.095 0.000 2.140 336 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.211 336 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.211 336 G C -0.032 174.936 174.900 0.113 0.000 1.013 336 G CA 0.161 45.307 45.100 0.076 0.000 0.705 336 G HN 0.390 nan 8.290 nan 0.000 0.508 337 M N -0.010 119.686 119.600 0.159 0.000 2.359 337 M HA 0.361 4.838 4.480 -0.006 0.000 0.322 337 M C -0.019 176.361 176.300 0.133 0.000 1.166 337 M CA -0.668 54.743 55.300 0.186 0.000 1.067 337 M CB 0.813 33.585 32.600 0.286 0.000 1.523 337 M HN 0.006 nan 8.290 nan 0.000 0.467 338 N N 3.157 121.935 118.700 0.129 0.000 2.678 338 N HA 0.361 5.097 4.740 -0.006 0.000 0.231 338 N C -2.558 173.071 175.510 0.199 0.000 1.038 338 N CA -1.179 51.949 53.050 0.130 0.000 0.932 338 N CB 0.464 39.009 38.487 0.097 0.000 1.176 338 N HN 0.279 nan 8.380 nan 0.000 0.511 339 P HA 0.181 nan 4.420 nan 0.000 0.285 339 P C -0.451 176.962 177.300 0.189 0.000 1.259 339 P CA -0.297 62.910 63.100 0.179 0.000 0.794 339 P CB 0.995 32.749 31.700 0.090 0.000 0.940 340 T N 2.644 117.332 114.554 0.223 0.000 2.723 340 T HA 0.190 4.537 4.350 -0.006 0.000 0.297 340 T C 0.390 175.152 174.700 0.104 0.000 0.925 340 T CA -0.238 61.980 62.100 0.198 0.000 1.030 340 T CB -0.067 68.916 68.868 0.191 0.000 0.905 340 T HN 0.092 nan 8.240 nan 0.000 0.502 341 V N 8.585 128.548 119.914 0.082 0.000 2.446 341 V HA 0.179 4.295 4.120 -0.006 0.000 0.276 341 V C -1.644 174.480 176.094 0.051 0.000 1.030 341 V CA -1.615 60.707 62.300 0.035 0.000 1.033 341 V CB -0.040 31.793 31.823 0.016 0.000 0.993 341 V HN 0.682 nan 8.190 nan 0.000 0.477 342 P HA 0.210 nan 4.420 nan 0.000 0.279 342 P C 0.032 177.448 177.300 0.194 0.000 1.239 342 P CA -0.327 62.855 63.100 0.136 0.000 0.789 342 P CB 1.131 32.993 31.700 0.270 0.000 0.933 343 Q N 0.742 120.556 119.800 0.023 0.000 2.311 343 Q HA 0.173 4.510 4.340 -0.006 0.000 0.203 343 Q C 1.011 177.119 176.000 0.178 0.000 0.954 343 Q CA 0.906 56.656 55.803 -0.089 0.000 0.885 343 Q CB 0.080 28.457 28.738 -0.601 0.000 0.963 343 Q HN 0.695 nan 8.270 nan 0.000 0.471 344 G N -1.798 107.043 108.800 0.068 0.000 2.646 344 G HA2 0.529 4.485 3.960 -0.006 0.000 0.291 344 G HA3 0.529 4.485 3.960 -0.006 0.000 0.291 344 G C -0.725 174.034 174.900 -0.235 0.000 1.445 344 G CA -0.238 44.685 45.100 -0.295 0.000 0.814 344 G HN 0.257 nan 8.290 nan 0.000 0.495 345 G N -0.982 107.516 108.800 -0.503 0.000 2.698 345 G HA2 0.167 4.124 3.960 -0.006 0.000 0.225 345 G HA3 0.167 4.124 3.960 -0.006 0.000 0.225 345 G C 0.138 174.761 174.900 -0.463 0.000 1.345 345 G CA 0.503 45.199 45.100 -0.674 0.000 0.871 345 G HN 2.228 nan 8.290 nan 0.000 0.540 346 Y N -2.639 117.155 120.300 -0.843 0.000 2.715 346 Y HA 0.746 5.292 4.550 -0.006 0.000 0.255 346 Y C 0.023 175.079 175.900 -1.407 0.000 1.139 346 Y CA -1.311 55.985 58.100 -1.340 0.000 1.151 346 Y CB 0.205 37.981 38.460 -1.140 0.000 1.201 346 Y HN 0.306 nan 8.280 nan 0.000 0.556 347 F N 2.421 122.198 119.950 -0.289 0.000 2.522 347 F HA 0.664 5.187 4.527 -0.006 0.000 0.324 347 F C -0.219 175.695 175.800 0.191 0.000 1.077 347 F CA -1.733 56.235 58.000 -0.053 0.000 0.944 347 F CB 2.181 41.131 39.000 -0.084 0.000 1.175 347 F HN 0.029 nan 8.300 nan 0.000 0.468 348 M N 2.755 122.653 119.600 0.496 0.000 2.267 348 M HA 0.559 5.035 4.480 -0.006 0.000 0.289 348 M C -1.992 174.466 176.300 0.263 0.000 1.043 348 M CA -0.605 54.923 55.300 0.380 0.000 0.928 348 M CB 1.618 34.471 32.600 0.422 0.000 1.613 348 M HN 0.347 nan 8.290 nan 0.000 0.450 349 V N 3.967 123.968 119.914 0.146 0.000 2.481 349 V HA 0.901 5.017 4.120 -0.006 0.000 0.286 349 V C -0.227 176.034 176.094 0.278 0.000 1.042 349 V CA -0.219 62.161 62.300 0.134 0.000 0.928 349 V CB 1.510 33.284 31.823 -0.083 0.000 0.986 349 V HN 0.922 nan 8.190 nan 0.000 0.462 350 A N 3.432 126.497 122.820 0.408 0.000 2.486 350 A HA 0.605 4.922 4.320 -0.006 0.000 0.300 350 A C -1.087 176.772 177.584 0.459 0.000 1.048 350 A CA -0.623 51.679 52.037 0.442 0.000 0.696 350 A CB 1.576 20.796 19.000 0.366 0.000 1.278 350 A HN 0.685 nan 8.150 nan 0.000 0.405 351 D N 2.659 123.205 120.400 0.242 0.000 2.325 351 D HA 0.172 4.809 4.640 -0.006 0.000 0.251 351 D C 0.545 176.788 176.300 -0.096 0.000 1.196 351 D CA -0.226 53.600 54.000 -0.290 0.000 0.866 351 D CB 0.425 40.925 40.800 -0.500 0.000 1.101 351 D HN 0.629 nan 8.370 nan 0.000 0.476 352 W N 3.857 125.015 121.300 -0.236 0.000 3.223 352 W HA 0.111 4.767 4.660 -0.006 0.000 0.389 352 W C 0.708 177.096 176.519 -0.219 0.000 1.118 352 W CA -0.227 57.022 57.345 -0.161 0.000 1.902 352 W CB -1.245 28.047 29.460 -0.279 0.000 1.094 352 W HN 0.323 nan 8.180 nan 0.000 0.666 353 S N 1.943 117.260 115.700 -0.639 0.000 2.345 353 S HA -0.233 4.234 4.470 -0.006 0.000 0.220 353 S C 1.743 176.187 174.600 -0.260 0.000 1.031 353 S CA 1.620 59.438 58.200 -0.636 0.000 0.996 353 S CB -1.246 61.598 63.200 -0.594 0.000 0.882 353 S HN 0.257 nan 8.310 nan 0.000 0.445 354 S N 1.288 116.894 115.700 -0.157 0.000 3.054 354 S HA 0.283 4.750 4.470 -0.006 0.000 0.243 354 S C 0.572 175.167 174.600 -0.007 0.000 1.013 354 S CA -0.142 58.015 58.200 -0.073 0.000 1.119 354 S CB -1.011 62.155 63.200 -0.058 0.000 0.838 354 S HN 0.594 nan 8.310 nan 0.000 0.505 355 L N -0.487 120.765 121.223 0.048 0.000 3.606 355 L HA 0.296 4.632 4.340 -0.006 0.000 0.336 355 L C 1.477 178.442 176.870 0.158 0.000 1.300 355 L CA -0.069 54.823 54.840 0.086 0.000 1.050 355 L CB 0.051 42.205 42.059 0.159 0.000 1.439 355 L HN 0.259 nan 8.230 nan 0.000 0.621 356 D N 1.404 121.870 120.400 0.110 0.000 2.123 356 D HA -0.179 4.457 4.640 -0.006 0.000 0.196 356 D C 1.660 178.013 176.300 0.088 0.000 0.992 356 D CA 2.073 56.159 54.000 0.144 0.000 0.833 356 D CB 0.479 41.291 40.800 0.019 0.000 0.954 356 D HN 0.398 nan 8.370 nan 0.000 0.455 357 S N 0.629 116.343 115.700 0.024 0.000 2.378 357 S HA -0.218 4.249 4.470 -0.006 0.000 0.229 357 S C 1.373 175.964 174.600 -0.015 0.000 1.052 357 S CA 1.220 59.416 58.200 -0.007 0.000 1.084 357 S CB -0.418 62.765 63.200 -0.029 0.000 0.950 357 S HN 0.146 nan 8.310 nan 0.000 0.440 358 K N 2.193 122.574 120.400 -0.032 0.000 3.192 358 K HA 0.394 4.711 4.320 -0.006 0.000 0.269 358 K C -0.792 175.809 176.600 0.002 0.000 1.270 358 K CA -0.164 56.068 56.287 -0.091 0.000 1.249 358 K CB -0.270 32.060 32.500 -0.282 0.000 1.528 358 K HN 0.430 nan 8.250 nan 0.000 0.360 359 V N -2.970 116.909 119.914 -0.059 0.000 3.098 359 V HA 0.369 4.486 4.120 -0.006 0.000 0.294 359 V C -1.344 174.530 176.094 -0.366 0.000 1.351 359 V CA -1.225 60.864 62.300 -0.352 0.000 0.999 359 V CB 2.390 34.064 31.823 -0.247 0.000 1.104 359 V HN -0.017 nan 8.190 nan 0.000 0.438 360 D N 2.314 122.326 120.400 -0.647 0.000 2.477 360 D HA 0.557 5.193 4.640 -0.006 0.000 0.239 360 D C 0.300 176.484 176.300 -0.195 0.000 1.102 360 D CA -0.256 53.589 54.000 -0.258 0.000 0.901 360 D CB 1.404 42.205 40.800 0.001 0.000 1.026 360 D HN 0.510 nan 8.370 nan 0.000 0.515 361 L N 2.212 123.390 121.223 -0.075 0.000 2.645 361 L HA 0.107 4.443 4.340 -0.006 0.000 0.235 361 L C 1.976 178.903 176.870 0.094 0.000 1.150 361 L CA 0.588 55.465 54.840 0.062 0.000 0.911 361 L CB -0.272 41.850 42.059 0.105 0.000 1.077 361 L HN 0.259 nan 8.230 nan 0.000 0.438 362 T N -1.801 112.801 114.554 0.080 0.000 3.148 362 T HA -0.027 4.320 4.350 -0.006 0.000 0.253 362 T C 1.567 176.318 174.700 0.085 0.000 1.134 362 T CA 0.640 62.784 62.100 0.073 0.000 1.051 362 T CB -0.021 68.882 68.868 0.057 0.000 0.959 362 T HN 0.428 nan 8.240 nan 0.000 0.525 363 Q N 0.265 120.135 119.800 0.116 0.000 2.352 363 Q HA 0.118 4.455 4.340 -0.006 0.000 0.212 363 Q C 0.049 176.101 176.000 0.087 0.000 0.888 363 Q CA 0.292 56.156 55.803 0.101 0.000 0.934 363 Q CB 0.641 29.450 28.738 0.117 0.000 1.093 363 Q HN 0.471 nan 8.270 nan 0.000 0.523 364 E N 0.585 120.847 120.200 0.104 0.000 2.266 364 E HA 0.110 4.456 4.350 -0.006 0.000 0.277 364 E C 0.190 176.834 176.600 0.074 0.000 1.018 364 E CA -0.053 56.400 56.400 0.089 0.000 0.840 364 E CB 1.767 31.538 29.700 0.118 0.000 1.082 364 E HN -0.175 nan 8.360 nan 0.000 0.395 365 T N 0.542 115.132 114.554 0.060 0.000 3.001 365 T HA 0.007 4.354 4.350 -0.006 0.000 0.251 365 T C -0.232 174.489 174.700 0.035 0.000 1.040 365 T CA -0.167 61.959 62.100 0.043 0.000 0.985 365 T CB 0.144 69.031 68.868 0.032 0.000 1.011 365 T HN 0.460 nan 8.240 nan 0.000 0.509 366 D N 0.538 120.967 120.400 0.049 0.000 2.329 366 D HA 0.478 5.114 4.640 -0.006 0.000 0.246 366 D C 1.312 177.609 176.300 -0.005 0.000 1.111 366 D CA -0.051 53.958 54.000 0.015 0.000 0.941 366 D CB 0.904 41.723 40.800 0.031 0.000 1.169 366 D HN 0.035 nan 8.370 nan 0.000 0.441 367 A N 1.463 124.240 122.820 -0.071 0.000 1.940 367 A HA -0.135 4.182 4.320 -0.006 0.000 0.219 367 A C 0.944 178.505 177.584 -0.039 0.000 1.176 367 A CA 0.934 52.933 52.037 -0.062 0.000 0.631 367 A CB -0.322 18.619 19.000 -0.098 0.000 0.814 367 A HN 0.467 nan 8.150 nan 0.000 0.446 368 R N -0.144 120.318 120.500 -0.064 0.000 2.294 368 R HA 0.259 4.596 4.340 -0.006 0.000 0.319 368 R C 0.525 176.917 176.300 0.152 0.000 0.984 368 R CA -0.343 55.763 56.100 0.009 0.000 0.861 368 R CB 1.033 31.288 30.300 -0.075 0.000 1.104 368 R HN 0.436 nan 8.270 nan 0.000 0.451 369 K N 1.938 122.440 120.400 0.168 0.000 2.113 369 K HA -0.218 4.099 4.320 -0.006 0.000 0.208 369 K C 0.925 177.766 176.600 0.402 0.000 1.047 369 K CA 2.298 58.740 56.287 0.258 0.000 0.928 369 K CB 0.181 32.812 32.500 0.219 0.000 0.716 369 K HN 0.624 nan 8.250 nan 0.000 0.446 370 D N -0.943 119.703 120.400 0.411 0.000 2.249 370 D HA -0.163 4.474 4.640 -0.006 0.000 0.205 370 D C 1.666 178.163 176.300 0.328 0.000 0.962 370 D CA 0.850 55.111 54.000 0.436 0.000 0.860 370 D CB -0.613 40.441 40.800 0.423 0.000 0.955 370 D HN 0.228 nan 8.370 nan 0.000 0.505 371 Y N 1.705 122.086 120.300 0.135 0.000 2.145 371 Y HA -0.024 4.522 4.550 -0.006 0.000 0.286 371 Y C 2.662 178.653 175.900 0.152 0.000 1.145 371 Y CA 1.270 59.452 58.100 0.137 0.000 1.148 371 Y CB -0.263 38.254 38.460 0.094 0.000 0.981 371 Y HN -0.092 nan 8.280 nan 0.000 0.507 372 R N -1.418 119.271 120.500 0.316 0.000 2.127 372 R HA -0.197 4.139 4.340 -0.006 0.000 0.238 372 R C 2.074 178.504 176.300 0.216 0.000 1.134 372 R CA 1.664 57.901 56.100 0.229 0.000 0.975 372 R CB -0.695 29.728 30.300 0.204 0.000 0.865 372 R HN 0.323 nan 8.270 nan 0.000 0.447 373 F N 1.128 121.076 119.950 -0.003 0.000 2.037 373 F HA -0.200 4.323 4.527 -0.006 0.000 0.291 373 F C 2.697 178.414 175.800 -0.137 0.000 1.137 373 F CA 2.037 59.913 58.000 -0.208 0.000 1.178 373 F CB -1.009 37.564 39.000 -0.713 0.000 0.995 373 F HN -0.098 nan 8.300 nan 0.000 0.472 374 T N 0.467 114.967 114.554 -0.089 0.000 2.653 374 T HA -0.343 4.003 4.350 -0.006 0.000 0.267 374 T C 2.087 176.738 174.700 -0.083 0.000 1.037 374 T CA 2.543 64.577 62.100 -0.111 0.000 1.159 374 T CB -0.507 68.375 68.868 0.024 0.000 0.859 374 T HN 0.373 nan 8.240 nan 0.000 0.449 375 K N -1.014 119.384 120.400 -0.003 0.000 2.026 375 K HA -0.114 4.203 4.320 -0.006 0.000 0.208 375 K C 1.987 178.493 176.600 -0.157 0.000 1.048 375 K CA 1.704 57.945 56.287 -0.077 0.000 0.929 375 K CB -0.480 32.015 32.500 -0.008 0.000 0.713 375 K HN 0.565 nan 8.250 nan 0.000 0.439 376 W N 1.816 122.956 121.300 -0.267 0.000 2.332 376 W HA -0.225 4.432 4.660 -0.006 0.000 0.321 376 W C 2.069 178.344 176.519 -0.407 0.000 1.219 376 W CA 1.540 58.703 57.345 -0.304 0.000 1.277 376 W CB -0.104 29.198 29.460 -0.264 0.000 1.161 376 W HN -0.067 nan 8.180 nan 0.000 0.476 377 M N -0.161 119.231 119.600 -0.346 0.000 2.149 377 M HA -0.182 4.294 4.480 -0.006 0.000 0.261 377 M C 1.848 177.845 176.300 -0.504 0.000 1.064 377 M CA 2.083 57.063 55.300 -0.534 0.000 1.102 377 M CB -1.954 30.257 32.600 -0.650 0.000 1.369 377 M HN 0.007 nan 8.290 nan 0.000 0.408 378 T N 1.109 115.427 114.554 -0.393 0.000 2.674 378 T HA -0.132 4.214 4.350 -0.006 0.000 0.265 378 T C 1.901 176.332 174.700 -0.448 0.000 1.039 378 T CA 1.425 63.335 62.100 -0.317 0.000 1.150 378 T CB -0.057 68.691 68.868 -0.200 0.000 0.864 378 T HN 0.408 nan 8.240 nan 0.000 0.427 379 K N 0.730 120.726 120.400 -0.673 0.000 2.228 379 K HA 0.090 4.407 4.320 -0.006 0.000 0.202 379 K C 2.563 178.775 176.600 -0.647 0.000 1.051 379 K CA 1.073 56.814 56.287 -0.909 0.000 0.960 379 K CB -0.070 31.749 32.500 -1.135 0.000 0.743 379 K HN 0.208 nan 8.250 nan 0.000 0.458 380 S N -0.134 115.081 115.700 -0.809 0.000 2.497 380 S HA 0.035 4.502 4.470 -0.006 0.000 0.221 380 S C 1.472 175.656 174.600 -0.693 0.000 1.037 380 S CA 0.042 57.705 58.200 -0.894 0.000 0.920 380 S CB 0.583 62.740 63.200 -1.739 0.000 0.800 380 S HN 0.095 nan 8.310 nan 0.000 0.505 381 V N -0.010 119.522 119.914 -0.637 0.000 3.451 381 V HA 0.473 4.590 4.120 -0.006 0.000 0.288 381 V C 0.962 176.905 176.094 -0.251 0.000 1.502 381 V CA 0.703 62.770 62.300 -0.389 0.000 1.026 381 V CB 0.366 31.962 31.823 -0.378 0.000 0.840 381 V HN 0.717 nan 8.190 nan 0.000 0.437 382 G N 1.302 109.947 108.800 -0.258 0.000 2.132 382 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.228 382 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.228 382 G C -0.449 174.381 174.900 -0.117 0.000 1.000 382 G CA 0.434 45.442 45.100 -0.153 0.000 0.693 382 G HN 0.693 nan 8.290 nan 0.000 0.515 383 L N 0.593 121.726 121.223 -0.151 0.000 2.457 383 L HA 0.693 5.029 4.340 -0.006 0.000 0.266 383 L C -0.297 176.543 176.870 -0.051 0.000 0.979 383 L CA -1.049 53.736 54.840 -0.092 0.000 0.857 383 L CB 1.656 43.639 42.059 -0.127 0.000 1.213 383 L HN 0.365 nan 8.230 nan 0.000 0.418 384 Q N 2.940 122.760 119.800 0.032 0.000 2.282 384 Q HA 0.785 5.121 4.340 -0.006 0.000 0.260 384 Q C -0.560 175.545 176.000 0.175 0.000 0.964 384 Q CA -0.304 55.547 55.803 0.080 0.000 0.880 384 Q CB 1.829 30.633 28.738 0.110 0.000 1.286 384 Q HN 0.831 nan 8.270 nan 0.000 0.445 385 G N 2.849 111.719 108.800 0.117 0.000 3.257 385 G HA2 0.576 4.532 3.960 -0.006 0.000 0.205 385 G HA3 0.576 4.532 3.960 -0.006 0.000 0.205 385 G C -1.084 173.740 174.900 -0.126 0.000 1.234 385 G CA -0.574 44.550 45.100 0.039 0.000 0.918 385 G HN 0.575 nan 8.290 nan 0.000 0.602 386 I N 1.703 122.145 120.570 -0.214 0.000 2.465 386 I HA 0.347 4.514 4.170 -0.006 0.000 0.291 386 I C -2.414 173.495 176.117 -0.347 0.000 1.014 386 I CA -2.656 58.405 61.300 -0.398 0.000 1.093 386 I CB 1.879 39.767 38.000 -0.186 0.000 1.267 386 I HN 0.171 nan 8.210 nan 0.000 0.431 387 P HA 0.237 nan 4.420 nan 0.000 0.275 387 P C -2.354 174.775 177.300 -0.284 0.000 1.276 387 P CA -1.429 61.483 63.100 -0.313 0.000 0.782 387 P CB 0.468 31.881 31.700 -0.478 0.000 0.851 388 P HA -0.095 nan 4.420 nan 0.000 0.228 388 P C 1.484 178.881 177.300 0.162 0.000 1.151 388 P CA 1.136 64.344 63.100 0.180 0.000 0.770 388 P CB -0.157 31.736 31.700 0.323 0.000 0.786 389 S N 0.421 116.196 115.700 0.125 0.000 2.383 389 S HA -0.200 4.267 4.470 -0.006 0.000 0.229 389 S C 2.076 176.637 174.600 -0.065 0.000 1.030 389 S CA 1.355 59.634 58.200 0.131 0.000 1.002 389 S CB -1.104 62.181 63.200 0.141 0.000 0.829 389 S HN 0.218 nan 8.310 nan 0.000 0.467 390 A N 0.632 123.253 122.820 -0.332 0.000 2.093 390 A HA -0.102 4.215 4.320 -0.006 0.000 0.222 390 A C 1.302 178.358 177.584 -0.880 0.000 1.162 390 A CA 1.289 52.919 52.037 -0.679 0.000 0.655 390 A CB -0.758 17.479 19.000 -1.273 0.000 0.805 390 A HN 0.593 nan 8.150 nan 0.000 0.461 391 F N -2.642 117.060 119.950 -0.413 0.000 2.684 391 F HA 0.396 4.919 4.527 -0.007 0.000 0.298 391 F C -0.133 175.018 175.800 -1.081 0.000 1.120 391 F CA -0.594 56.869 58.000 -0.895 0.000 1.332 391 F CB 0.058 38.642 39.000 -0.692 0.000 0.986 391 F HN 0.075 nan 8.300 nan 0.000 0.524 392 Y N -0.510 119.533 120.300 -0.428 0.000 2.570 392 Y HA 0.414 4.961 4.550 -0.006 0.000 0.345 392 Y C 0.541 176.402 175.900 -0.066 0.000 1.014 392 Y CA -1.688 56.328 58.100 -0.139 0.000 1.063 392 Y CB 1.626 40.037 38.460 -0.081 0.000 1.272 392 Y HN -0.085 nan 8.280 nan 0.000 0.477 393 S N -0.185 115.532 115.700 0.028 0.000 2.593 393 S HA 0.074 4.541 4.470 -0.006 0.000 0.269 393 S C 1.034 175.568 174.600 -0.110 0.000 1.334 393 S CA -0.418 57.573 58.200 -0.348 0.000 1.015 393 S CB 1.358 63.911 63.200 -1.079 0.000 0.912 393 S HN 0.828 nan 8.310 nan 0.000 0.541 394 E N 1.911 122.059 120.200 -0.087 0.000 2.086 394 E HA -0.128 4.218 4.350 -0.006 0.000 0.205 394 E C -0.992 175.607 176.600 -0.002 0.000 1.027 394 E CA 2.268 58.650 56.400 -0.030 0.000 0.830 394 E CB -1.518 28.172 29.700 -0.016 0.000 0.751 394 E HN 0.670 nan 8.360 nan 0.000 0.456 395 P HA -0.038 nan 4.420 nan 0.000 0.222 395 P C 0.291 177.665 177.300 0.123 0.000 1.147 395 P CA 1.134 64.269 63.100 0.058 0.000 0.790 395 P CB 0.137 31.872 31.700 0.060 0.000 0.780 396 N N -1.425 117.311 118.700 0.060 0.000 2.220 396 N HA 0.075 4.811 4.740 -0.006 0.000 0.195 396 N C 1.180 176.526 175.510 -0.272 0.000 1.123 396 N CA 0.088 53.116 53.050 -0.036 0.000 0.874 396 N CB -0.074 38.452 38.487 0.066 0.000 0.995 396 N HN 0.100 nan 8.380 nan 0.000 0.498 397 K N 0.532 120.875 120.400 -0.096 0.000 2.259 397 K HA -0.255 4.061 4.320 -0.006 0.000 0.206 397 K C 1.562 178.014 176.600 -0.247 0.000 1.044 397 K CA 1.775 57.981 56.287 -0.135 0.000 0.931 397 K CB -0.314 32.168 32.500 -0.030 0.000 0.726 397 K HN 0.574 nan 8.250 nan 0.000 0.467 398 H N -0.536 118.420 119.070 -0.190 0.000 2.489 398 H HA -0.041 4.511 4.556 -0.006 0.000 0.293 398 H C 1.645 176.855 175.328 -0.197 0.000 1.066 398 H CA 1.069 57.023 56.048 -0.156 0.000 1.305 398 H CB -0.309 29.388 29.762 -0.107 0.000 1.386 398 H HN 0.110 nan 8.280 nan 0.000 0.551 399 L N 0.078 120.758 121.223 -0.905 0.000 2.240 399 L HA 0.122 4.459 4.340 -0.006 0.000 0.211 399 L C 2.669 179.299 176.870 -0.400 0.000 1.106 399 L CA 0.873 55.316 54.840 -0.662 0.000 0.793 399 L CB -0.115 41.483 42.059 -0.767 0.000 0.927 399 L HN 0.595 nan 8.230 nan 0.000 0.446 400 G N -1.105 107.308 108.800 -0.644 0.000 2.683 400 G HA2 -0.096 3.861 3.960 -0.006 0.000 0.213 400 G HA3 -0.096 3.861 3.960 -0.006 0.000 0.213 400 G C 1.339 176.364 174.900 0.208 0.000 1.142 400 G CA -0.088 45.004 45.100 -0.014 0.000 0.793 400 G HN 0.325 nan 8.290 nan 0.000 0.534 401 E N 0.485 120.725 120.200 0.067 0.000 2.274 401 E HA -0.065 4.281 4.350 -0.006 0.000 0.194 401 E C 0.976 177.539 176.600 -0.061 0.000 0.996 401 E CA 0.552 57.003 56.400 0.085 0.000 0.840 401 E CB 0.138 29.861 29.700 0.039 0.000 0.772 401 E HN 0.200 nan 8.360 nan 0.000 0.491 402 D N -0.723 119.519 120.400 -0.264 0.000 2.328 402 D HA 0.077 4.714 4.640 -0.006 0.000 0.226 402 D C -0.472 175.196 176.300 -1.053 0.000 1.066 402 D CA 0.414 53.866 54.000 -0.912 0.000 0.861 402 D CB 0.105 40.357 40.800 -0.913 0.000 0.912 402 D HN -0.006 nan 8.370 nan 0.000 0.521 403 F N -0.802 119.146 119.950 -0.004 0.000 2.618 403 F HA 0.555 5.079 4.527 -0.005 0.000 0.332 403 F C 0.003 176.090 175.800 0.479 0.000 1.061 403 F CA -1.221 56.931 58.000 0.253 0.000 0.974 403 F CB 1.839 40.961 39.000 0.203 0.000 1.310 403 F HN -0.414 nan 8.300 nan 0.000 0.491 404 V N 1.758 121.984 119.914 0.520 0.000 2.891 404 V HA 0.528 4.644 4.120 -0.006 0.000 0.304 404 V C -1.527 174.558 176.094 -0.015 0.000 1.171 404 V CA -0.638 61.757 62.300 0.158 0.000 0.943 404 V CB 2.128 33.972 31.823 0.034 0.000 1.037 404 V HN 0.800 nan 8.190 nan 0.000 0.427 405 R N 4.634 125.038 120.500 -0.161 0.000 2.445 405 R HA 0.608 4.945 4.340 -0.006 0.000 0.308 405 R C -2.028 174.131 176.300 -0.234 0.000 0.961 405 R CA -0.375 55.656 56.100 -0.116 0.000 0.862 405 R CB 1.475 31.735 30.300 -0.066 0.000 1.144 405 R HN 0.722 nan 8.270 nan 0.000 0.447 406 Y N 1.877 122.325 120.300 0.247 0.000 2.468 406 Y HA 0.366 4.912 4.550 -0.005 0.000 0.342 406 Y C -0.062 176.060 175.900 0.370 0.000 1.021 406 Y CA -0.958 57.306 58.100 0.275 0.000 1.079 406 Y CB 1.720 40.349 38.460 0.282 0.000 1.226 406 Y HN 0.537 nan 8.280 nan 0.000 0.460 407 C N 4.737 124.329 119.300 0.487 0.000 2.307 407 C HA 0.463 4.920 4.460 -0.006 0.000 0.340 407 C C 0.746 175.834 174.990 0.164 0.000 1.275 407 C CA -0.802 58.347 59.018 0.220 0.000 1.811 407 C CB -1.800 25.974 27.740 0.057 0.000 2.372 407 C HN 0.817 nan 8.230 nan 0.000 0.531 408 F N 3.483 123.524 119.950 0.152 0.000 2.639 408 F HA 0.402 4.926 4.527 -0.006 0.000 0.300 408 F C 0.309 176.228 175.800 0.198 0.000 1.109 408 F CA -0.847 57.256 58.000 0.172 0.000 1.335 408 F CB -0.453 38.650 39.000 0.173 0.000 1.014 408 F HN 0.456 nan 8.300 nan 0.000 0.537 409 F N 4.314 124.113 119.950 -0.252 0.000 2.640 409 F HA 0.444 4.967 4.527 -0.006 0.000 0.354 409 F C -0.398 175.341 175.800 -0.102 0.000 1.213 409 F CA -1.184 56.679 58.000 -0.229 0.000 1.314 409 F CB -0.815 37.758 39.000 -0.713 0.000 1.679 409 F HN -0.073 nan 8.300 nan 0.000 0.622 410 K N 2.099 122.698 120.400 0.332 0.000 2.477 410 K HA 0.315 4.631 4.320 -0.006 0.000 0.255 410 K C -0.276 176.522 176.600 0.330 0.000 0.952 410 K CA -1.024 55.403 56.287 0.232 0.000 0.826 410 K CB 2.179 34.760 32.500 0.135 0.000 1.331 410 K HN 0.207 nan 8.250 nan 0.000 0.437 411 K N 1.218 121.767 120.400 0.247 0.000 2.485 411 K HA -0.054 4.263 4.320 -0.006 0.000 0.277 411 K C 0.606 177.217 176.600 0.020 0.000 0.990 411 K CA 0.081 56.389 56.287 0.036 0.000 0.994 411 K CB 0.384 32.889 32.500 0.008 0.000 0.906 411 K HN 0.397 nan 8.250 nan 0.000 0.488 412 D N 2.572 122.938 120.400 -0.057 0.000 2.133 412 D HA -0.225 4.412 4.640 -0.006 0.000 0.195 412 D C 1.657 177.905 176.300 -0.087 0.000 0.997 412 D CA 1.704 55.652 54.000 -0.086 0.000 0.840 412 D CB 0.134 40.855 40.800 -0.132 0.000 0.947 412 D HN 0.697 nan 8.370 nan 0.000 0.452 413 E N 0.323 120.486 120.200 -0.062 0.000 2.204 413 E HA -0.148 4.199 4.350 -0.006 0.000 0.194 413 E C 1.510 178.100 176.600 -0.017 0.000 0.989 413 E CA 0.729 57.102 56.400 -0.044 0.000 0.824 413 E CB -0.180 29.499 29.700 -0.035 0.000 0.756 413 E HN 0.129 nan 8.360 nan 0.000 0.477 414 N N 0.523 119.227 118.700 0.007 0.000 2.300 414 N HA -0.046 4.690 4.740 -0.006 0.000 0.179 414 N C 1.627 177.162 175.510 0.042 0.000 1.016 414 N CA 0.533 53.596 53.050 0.021 0.000 0.876 414 N CB -0.095 38.414 38.487 0.036 0.000 0.979 414 N HN 0.139 nan 8.380 nan 0.000 0.432 415 L N 1.655 122.934 121.223 0.094 0.000 2.083 415 L HA -0.077 4.259 4.340 -0.006 0.000 0.209 415 L C 2.397 179.384 176.870 0.195 0.000 1.083 415 L CA 1.413 56.386 54.840 0.222 0.000 0.752 415 L CB -1.065 41.191 42.059 0.328 0.000 0.899 415 L HN 0.268 nan 8.230 nan 0.000 0.433 416 Q N -0.597 119.248 119.800 0.075 0.000 2.119 416 Q HA -0.205 4.132 4.340 -0.006 0.000 0.201 416 Q C 2.081 178.067 176.000 -0.024 0.000 0.972 416 Q CA 1.316 57.160 55.803 0.068 0.000 0.847 416 Q CB 0.175 28.905 28.738 -0.013 0.000 0.903 416 Q HN 0.454 nan 8.270 nan 0.000 0.433 417 K N -0.104 120.272 120.400 -0.040 0.000 2.057 417 K HA -0.070 4.247 4.320 -0.006 0.000 0.206 417 K C 2.090 178.620 176.600 -0.117 0.000 1.050 417 K CA 1.034 57.285 56.287 -0.061 0.000 0.935 417 K CB -0.135 32.344 32.500 -0.036 0.000 0.715 417 K HN 0.186 nan 8.250 nan 0.000 0.439 418 A N 1.673 124.403 122.820 -0.149 0.000 1.933 418 A HA -0.140 4.177 4.320 -0.006 0.000 0.218 418 A C 2.383 179.720 177.584 -0.411 0.000 1.175 418 A CA 1.860 53.767 52.037 -0.217 0.000 0.628 418 A CB -0.699 18.212 19.000 -0.149 0.000 0.814 418 A HN 0.336 nan 8.150 nan 0.000 0.444 419 A N -0.293 122.088 122.820 -0.732 0.000 1.908 419 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 419 A C 1.958 179.350 177.584 -0.320 0.000 1.181 419 A CA 1.717 53.197 52.037 -0.929 0.000 0.627 419 A CB -0.423 17.949 19.000 -1.048 0.000 0.818 419 A HN 0.498 nan 8.150 nan 0.000 0.445 420 E N 0.063 120.147 120.200 -0.194 0.000 2.051 420 E HA -0.160 4.187 4.350 -0.006 0.000 0.192 420 E C 2.049 178.637 176.600 -0.020 0.000 0.991 420 E CA 1.157 57.515 56.400 -0.071 0.000 0.799 420 E CB -0.499 29.173 29.700 -0.047 0.000 0.748 420 E HN 0.724 nan 8.360 nan 0.000 0.449 421 I N 0.738 121.286 120.570 -0.037 0.000 2.151 421 I HA -0.307 3.859 4.170 -0.006 0.000 0.243 421 I C 2.399 178.586 176.117 0.118 0.000 1.080 421 I CA 0.867 62.173 61.300 0.012 0.000 1.339 421 I CB -0.298 37.675 38.000 -0.046 0.000 1.039 421 I HN 0.083 nan 8.210 nan 0.000 0.409 422 L N 0.460 121.745 121.223 0.104 0.000 2.017 422 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 422 L C 2.626 179.710 176.870 0.356 0.000 1.073 422 L CA 1.805 56.843 54.840 0.330 0.000 0.745 422 L CB -0.763 41.433 42.059 0.227 0.000 0.894 422 L HN 0.096 nan 8.230 nan 0.000 0.432 423 R N -0.774 119.820 120.500 0.156 0.000 2.096 423 R HA -0.194 4.143 4.340 -0.006 0.000 0.235 423 R C 2.251 178.615 176.300 0.105 0.000 1.127 423 R CA 1.385 57.546 56.100 0.101 0.000 0.968 423 R CB -0.255 30.072 30.300 0.044 0.000 0.861 423 R HN 0.249 nan 8.270 nan 0.000 0.440 424 K N -0.323 120.156 120.400 0.131 0.000 2.211 424 K HA -0.185 4.132 4.320 -0.006 0.000 0.203 424 K C 1.697 178.413 176.600 0.194 0.000 1.050 424 K CA 1.250 57.612 56.287 0.126 0.000 0.945 424 K CB -0.024 32.537 32.500 0.101 0.000 0.732 424 K HN 0.272 nan 8.250 nan 0.000 0.451 425 W N 1.076 122.416 121.300 0.067 0.000 2.588 425 W HA 0.062 4.719 4.660 -0.006 0.000 0.277 425 W C 1.727 178.309 176.519 0.104 0.000 1.221 425 W CA 0.657 58.071 57.345 0.115 0.000 1.355 425 W CB 0.042 29.602 29.460 0.165 0.000 1.083 425 W HN -0.160 nan 8.180 nan 0.000 0.581 426 K N 0.858 121.062 120.400 -0.327 0.000 2.031 426 K HA 0.140 4.457 4.320 -0.006 0.000 0.205 426 K C 1.501 177.934 176.600 -0.279 0.000 1.049 426 K CA 2.348 58.285 56.287 -0.583 0.000 0.939 426 K CB -0.590 31.704 32.500 -0.343 0.000 0.717 426 K HN 0.301 nan 8.250 nan 0.000 0.438 427 G N -0.898 107.833 108.800 -0.116 0.000 2.148 427 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.120 427 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.120 427 G C 0.022 174.903 174.900 -0.032 0.000 1.034 427 G CA 0.211 45.273 45.100 -0.064 0.000 0.710 427 G HN 0.178 nan 8.290 nan 0.000 0.495 428 S N 0.822 116.515 115.700 -0.011 0.000 2.573 428 S HA 0.626 5.092 4.470 -0.006 0.000 0.244 428 S C 0.972 175.584 174.600 0.020 0.000 0.984 428 S CA 0.560 58.765 58.200 0.009 0.000 1.001 428 S CB 0.302 63.516 63.200 0.023 0.000 0.788 428 S HN 1.491 nan 8.310 nan 0.000 0.456 429 S N 0.000 115.712 115.700 0.020 0.000 2.498 429 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 429 S CA 0.000 58.215 58.200 0.024 0.000 1.107 429 S CB 0.000 63.211 63.200 0.018 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517