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 2zic_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKHWWHKAT VYQIYPKSFM DTNGDGIGDL KGITSKLDYL QKLGVMAIWL DATA SEQUENCE SPVYDSPMDD NGYDIANYEA IADIFGNMAD MDNLLTQAKM RGIKIIMDLV DATA SEQUENCE VNHTSDEHAW FIEAREHPDS SERDYYIWCD QPNDLESIFG GSAWQYDDKS DATA SEQUENCE DQYYLHFFSK KQPDLNWENA NLRQKIYDMM NFWIDKGIGG FRMDVIDMIG DATA SEQUENCE KIPAQHIVSN GPKLHAYLKE MNAASFGQHD LLTVGETWGA TPEIAKQYSN DATA SEQUENCE PVNHELSMVF QFEHIGLQHK PEAPKWDYVK ELNVPALKTI FNKWQTELEL DATA SEQUENCE GQGWNSLFWN NHDLPRVLSI WGNTGKYREK SAKALAILLH LMRGTPYIYQ DATA SEQUENCE GEEIGMTNYP FKDLNELDDI ESLNYAKEAF TNGKSMETIM DSIRMIGRDN DATA SEQUENCE ARTPMQWDAS QNAGFSTADK TWLPVNPNYK DINVQAALKN SNSIFYTYQQ DATA SEQUENCE LIQLRKENDW LVDADFELLP TADKVFAYLR KVREERYLIV VNVSDQEEVL DATA SEQUENCE EIDVDKQETL ISNTNESAAL ANHKLQPWDA FCIKIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 Q N 4.141 123.819 119.800 -0.203 0.000 2.296 2 Q HA 0.344 6.048 4.340 2.272 0.000 0.262 2 Q C -0.813 174.888 176.000 -0.498 0.000 0.981 2 Q CA -0.146 55.485 55.803 -0.286 0.000 0.905 2 Q CB 0.858 29.467 28.738 -0.214 0.000 1.186 2 Q HN 0.518 nan 8.270 nan 0.000 0.399 3 K N 3.737 123.804 120.400 -0.555 0.000 2.172 3 K HA 0.353 6.036 4.320 2.272 0.000 0.276 3 K C -0.487 175.746 176.600 -0.612 0.000 1.013 3 K CA -0.420 55.460 56.287 -0.679 0.000 0.913 3 K CB 1.112 33.324 32.500 -0.480 0.000 1.055 3 K HN 0.647 nan 8.250 nan 0.000 0.461 4 H N 1.231 120.068 119.070 -0.389 0.000 2.737 4 H HA 0.152 6.071 4.556 2.272 0.000 0.358 4 H C 1.202 176.186 175.328 -0.574 0.000 1.187 4 H CA -0.650 55.055 56.048 -0.571 0.000 1.221 4 H CB 1.198 30.266 29.762 -1.157 0.000 1.799 4 H HN 0.755 nan 8.280 nan 0.000 0.568 5 W N 1.625 122.821 121.300 -0.174 0.000 2.325 5 W HA -0.162 5.862 4.660 2.273 0.000 0.299 5 W C 1.325 177.798 176.519 -0.078 0.000 1.215 5 W CA 0.986 58.279 57.345 -0.087 0.000 1.244 5 W CB -1.076 28.393 29.460 0.014 0.000 1.140 5 W HN 0.703 nan 8.180 nan 0.000 0.523 6 W N 1.197 121.784 121.300 -1.189 0.000 2.825 6 W HA -0.011 6.012 4.660 2.272 0.000 0.243 6 W C 0.972 177.112 176.519 -0.632 0.000 1.293 6 W CA 0.828 57.477 57.345 -1.160 0.000 1.403 6 W CB -1.982 26.457 29.460 -1.700 0.000 1.134 6 W HN 0.089 nan 8.180 nan 0.000 0.666 7 H N 1.212 119.879 119.070 -0.672 0.000 2.524 7 H HA 0.045 5.964 4.556 2.272 0.000 0.282 7 H C 1.464 176.699 175.328 -0.155 0.000 1.016 7 H CA 1.469 57.196 56.048 -0.535 0.000 1.270 7 H CB 0.196 29.481 29.762 -0.795 0.000 1.394 7 H HN 0.086 nan 8.280 nan 0.000 0.568 8 K N -0.151 120.242 120.400 -0.012 0.000 2.387 8 K HA 0.350 6.033 4.320 2.272 0.000 0.203 8 K C 0.015 176.655 176.600 0.067 0.000 1.030 8 K CA -0.160 56.147 56.287 0.034 0.000 1.099 8 K CB 1.396 33.909 32.500 0.021 0.000 0.863 8 K HN 0.070 nan 8.250 nan 0.000 0.529 9 A N 1.110 123.978 122.820 0.080 0.000 2.302 9 A HA 0.463 6.146 4.320 2.272 0.000 0.285 9 A C -0.182 177.432 177.584 0.050 0.000 1.105 9 A CA -0.007 52.095 52.037 0.107 0.000 0.816 9 A CB 0.702 19.806 19.000 0.173 0.000 1.067 9 A HN 0.032 nan 8.150 nan 0.000 0.489 10 T N 1.116 115.699 114.554 0.049 0.000 2.824 10 T HA 0.518 6.232 4.350 2.272 0.000 0.282 10 T C -0.559 174.131 174.700 -0.017 0.000 0.993 10 T CA -0.288 61.816 62.100 0.006 0.000 0.967 10 T CB 1.272 70.202 68.868 0.102 0.000 0.960 10 T HN 0.453 nan 8.240 nan 0.000 0.441 11 V N 3.378 123.179 119.914 -0.188 0.000 2.532 11 V HA 0.448 5.931 4.120 2.272 0.000 0.295 11 V C -1.014 175.129 176.094 0.080 0.000 1.041 11 V CA -0.914 61.301 62.300 -0.141 0.000 0.926 11 V CB 1.401 32.901 31.823 -0.539 0.000 0.992 11 V HN 0.842 nan 8.190 nan 0.000 0.457 12 Y N 3.424 123.756 120.300 0.054 0.000 2.328 12 Y HA 0.430 6.350 4.550 2.283 0.000 0.337 12 Y C 0.201 176.162 175.900 0.102 0.000 0.966 12 Y CA -0.284 57.863 58.100 0.079 0.000 1.136 12 Y CB 1.408 39.887 38.460 0.032 0.000 1.170 12 Y HN 0.688 nan 8.280 nan 0.000 0.470 13 Q N 6.652 126.394 119.800 -0.096 0.000 2.274 13 Q HA 0.470 6.173 4.340 2.272 0.000 0.256 13 Q C -1.405 174.390 176.000 -0.342 0.000 0.927 13 Q CA -0.397 55.309 55.803 -0.163 0.000 0.939 13 Q CB 0.778 29.395 28.738 -0.200 0.000 1.201 13 Q HN 0.789 nan 8.270 nan 0.000 0.426 14 I N 3.982 124.384 120.570 -0.279 0.000 2.377 14 I HA 0.177 5.710 4.170 2.272 0.000 0.293 14 I C -1.118 174.881 176.117 -0.196 0.000 0.987 14 I CA -0.986 60.164 61.300 -0.249 0.000 1.185 14 I CB 1.241 39.013 38.000 -0.380 0.000 1.341 14 I HN 0.680 nan 8.210 nan 0.000 0.455 15 Y N 9.590 129.796 120.300 -0.158 0.000 2.717 15 Y HA 0.324 6.241 4.550 2.279 0.000 0.329 15 Y C -1.645 174.280 175.900 0.042 0.000 1.017 15 Y CA -2.546 55.528 58.100 -0.044 0.000 1.275 15 Y CB 0.640 39.185 38.460 0.142 0.000 1.109 15 Y HN 0.393 nan 8.280 nan 0.000 0.511 16 P HA -0.331 nan 4.420 nan 0.000 0.219 16 P C 0.676 177.987 177.300 0.019 0.000 1.158 16 P CA 2.067 64.997 63.100 -0.283 0.000 0.895 16 P CB 0.436 31.641 31.700 -0.826 0.000 0.792 17 K N -0.694 119.663 120.400 -0.071 0.000 2.362 17 K HA 0.033 5.716 4.320 2.272 0.000 0.200 17 K C 1.477 178.335 176.600 0.429 0.000 1.046 17 K CA 1.028 57.337 56.287 0.037 0.000 0.952 17 K CB -0.101 32.081 32.500 -0.531 0.000 0.753 17 K HN 0.144 nan 8.250 nan 0.000 0.466 18 S N -0.396 115.652 115.700 0.581 0.000 2.730 18 S HA 0.129 5.962 4.470 2.272 0.000 0.244 18 S C 0.490 175.422 174.600 0.554 0.000 1.022 18 S CA -0.577 57.980 58.200 0.594 0.000 1.014 18 S CB 0.094 63.643 63.200 0.582 0.000 0.963 18 S HN 0.185 nan 8.310 nan 0.000 0.540 19 F N 2.029 122.286 119.950 0.512 0.000 2.148 19 F HA 0.546 6.434 4.527 2.269 0.000 0.285 19 F C 0.379 176.647 175.800 0.780 0.000 1.092 19 F CA 0.599 58.907 58.000 0.514 0.000 1.218 19 F CB 0.270 39.474 39.000 0.340 0.000 1.059 19 F HN 0.205 nan 8.300 nan 0.000 0.490 20 M N 0.630 120.578 119.600 0.579 0.000 2.274 20 M HA 0.224 6.067 4.480 2.272 0.000 0.272 20 M C -2.177 174.037 176.300 -0.143 0.000 1.053 20 M CA -0.673 54.699 55.300 0.121 0.000 0.978 20 M CB 1.037 33.574 32.600 -0.105 0.000 1.836 20 M HN 0.049 nan 8.290 nan 0.000 0.484 21 D N 1.966 121.997 120.400 -0.616 0.000 2.198 21 D HA 0.558 6.562 4.640 2.272 0.000 0.245 21 D C 0.390 176.505 176.300 -0.309 0.000 1.079 21 D CA 0.164 53.882 54.000 -0.471 0.000 0.854 21 D CB 1.425 41.797 40.800 -0.714 0.000 1.148 21 D HN 0.715 nan 8.370 nan 0.000 0.456 22 T N 0.069 114.515 114.554 -0.179 0.000 3.084 22 T HA 0.118 5.831 4.350 2.272 0.000 0.270 22 T C 0.526 175.163 174.700 -0.105 0.000 1.008 22 T CA -0.487 61.529 62.100 -0.140 0.000 0.900 22 T CB -0.258 68.547 68.868 -0.104 0.000 1.084 22 T HN 0.405 nan 8.240 nan 0.000 0.538 23 N N 0.532 119.171 118.700 -0.101 0.000 2.232 23 N HA 0.228 6.331 4.740 2.272 0.000 0.240 23 N C 1.190 176.660 175.510 -0.066 0.000 1.307 23 N CA 0.083 53.090 53.050 -0.073 0.000 0.859 23 N CB 0.050 38.502 38.487 -0.057 0.000 1.260 23 N HN 0.439 nan 8.380 nan 0.000 0.501 24 G N 1.926 110.676 108.800 -0.082 0.000 2.198 24 G HA2 -0.328 4.995 3.960 2.272 0.000 0.260 24 G HA3 -0.328 4.995 3.960 2.272 0.000 0.260 24 G C 0.092 174.974 174.900 -0.030 0.000 1.025 24 G CA 0.722 45.788 45.100 -0.058 0.000 0.769 24 G HN 0.649 nan 8.290 nan 0.000 0.507 25 D N -1.243 119.138 120.400 -0.032 0.000 2.349 25 D HA 0.387 6.390 4.640 2.272 0.000 0.214 25 D C 1.795 178.126 176.300 0.051 0.000 1.063 25 D CA 0.429 54.427 54.000 -0.003 0.000 0.847 25 D CB -0.396 40.387 40.800 -0.028 0.000 0.933 25 D HN 1.446 nan 8.370 nan 0.000 0.513 26 G N 0.114 108.957 108.800 0.071 0.000 2.162 26 G HA2 -0.259 5.064 3.960 2.272 0.000 0.260 26 G HA3 -0.259 5.064 3.960 2.272 0.000 0.260 26 G C 0.046 175.196 174.900 0.417 0.000 0.976 26 G CA 0.398 45.635 45.100 0.229 0.000 0.655 26 G HN 0.453 nan 8.290 nan 0.000 0.533 27 I N 0.335 121.031 120.570 0.210 0.000 2.689 27 I HA 0.592 6.125 4.170 2.272 0.000 0.299 27 I C 1.036 177.245 176.117 0.152 0.000 1.059 27 I CA -0.797 60.639 61.300 0.227 0.000 1.055 27 I CB 2.068 40.026 38.000 -0.069 0.000 1.243 27 I HN 0.124 nan 8.210 nan 0.000 0.425 28 G N 2.578 111.589 108.800 0.353 0.000 2.594 28 G HA2 0.441 5.764 3.960 2.272 0.000 0.243 28 G HA3 0.441 5.764 3.960 2.272 0.000 0.243 28 G C -1.087 173.957 174.900 0.241 0.000 1.229 28 G CA 0.010 45.283 45.100 0.288 0.000 0.843 28 G HN 0.783 nan 8.290 nan 0.000 0.578 29 D N -0.585 119.924 120.400 0.182 0.000 2.596 29 D HA 0.265 6.269 4.640 2.272 0.000 0.262 29 D C 1.188 177.552 176.300 0.105 0.000 1.210 29 D CA -0.952 53.164 54.000 0.194 0.000 0.873 29 D CB 0.850 41.709 40.800 0.099 0.000 1.408 29 D HN 0.187 nan 8.370 nan 0.000 0.441 30 L N -0.288 120.978 121.223 0.071 0.000 2.042 30 L HA -0.158 5.545 4.340 2.272 0.000 0.210 30 L C 2.155 179.033 176.870 0.012 0.000 1.076 30 L CA 1.343 56.186 54.840 0.004 0.000 0.749 30 L CB -0.466 41.592 42.059 -0.001 0.000 0.893 30 L HN 0.450 nan 8.230 nan 0.000 0.432 31 K N -0.173 120.236 120.400 0.015 0.000 2.147 31 K HA -0.112 5.572 4.320 2.272 0.000 0.205 31 K C 2.132 178.730 176.600 -0.003 0.000 1.049 31 K CA 1.105 57.391 56.287 -0.003 0.000 0.936 31 K CB -0.399 32.091 32.500 -0.016 0.000 0.722 31 K HN 0.419 nan 8.250 nan 0.000 0.446 32 G N 1.582 110.393 108.800 0.018 0.000 2.421 32 G HA2 -0.231 5.092 3.960 2.272 0.000 0.216 32 G HA3 -0.231 5.092 3.960 2.272 0.000 0.216 32 G C 1.496 176.482 174.900 0.143 0.000 1.171 32 G CA 0.680 45.797 45.100 0.028 0.000 0.775 32 G HN 0.130 nan 8.290 nan 0.000 0.543 33 I N 0.752 121.443 120.570 0.202 0.000 2.142 33 I HA -0.186 5.347 4.170 2.272 0.000 0.240 33 I C 3.006 179.187 176.117 0.106 0.000 1.078 33 I CA 1.574 62.991 61.300 0.194 0.000 1.343 33 I CB -0.674 37.293 38.000 -0.054 0.000 1.046 33 I HN 0.091 nan 8.210 nan 0.000 0.405 34 T N 0.392 114.965 114.554 0.032 0.000 2.737 34 T HA -0.185 5.528 4.350 2.272 0.000 0.269 34 T C 1.976 176.680 174.700 0.005 0.000 1.040 34 T CA 1.874 63.978 62.100 0.007 0.000 1.142 34 T CB -0.379 68.484 68.868 -0.009 0.000 0.861 34 T HN 0.561 nan 8.240 nan 0.000 0.456 35 S N 0.540 116.232 115.700 -0.013 0.000 2.507 35 S HA 0.023 5.856 4.470 2.272 0.000 0.235 35 S C 1.469 176.027 174.600 -0.070 0.000 0.988 35 S CA 0.576 58.740 58.200 -0.060 0.000 0.944 35 S CB -0.084 63.046 63.200 -0.116 0.000 0.762 35 S HN 0.211 nan 8.310 nan 0.000 0.526 36 K N 0.761 121.163 120.400 0.003 0.000 2.455 36 K HA 0.426 6.109 4.320 2.272 0.000 0.206 36 K C 1.009 177.717 176.600 0.180 0.000 1.027 36 K CA -0.110 56.209 56.287 0.055 0.000 1.113 36 K CB -0.021 32.521 32.500 0.070 0.000 0.850 36 K HN 0.394 nan 8.250 nan 0.000 0.503 37 L N 0.395 121.673 121.223 0.092 0.000 2.141 37 L HA -0.160 5.543 4.340 2.272 0.000 0.209 37 L C 1.361 178.266 176.870 0.059 0.000 1.094 37 L CA 1.048 55.923 54.840 0.059 0.000 0.763 37 L CB -0.137 41.932 42.059 0.016 0.000 0.908 37 L HN 0.065 nan 8.230 nan 0.000 0.437 38 D N -0.788 119.653 120.400 0.069 0.000 2.144 38 D HA -0.226 5.777 4.640 2.272 0.000 0.200 38 D C 1.852 178.220 176.300 0.114 0.000 0.978 38 D CA 1.095 55.136 54.000 0.069 0.000 0.833 38 D CB -0.102 40.731 40.800 0.056 0.000 0.961 38 D HN 0.312 nan 8.370 nan 0.000 0.470 39 Y N 1.380 121.705 120.300 0.041 0.000 2.145 39 Y HA -0.116 5.796 4.550 2.270 0.000 0.286 39 Y C 2.036 178.004 175.900 0.113 0.000 1.145 39 Y CA 1.305 59.455 58.100 0.083 0.000 1.148 39 Y CB -0.439 38.099 38.460 0.131 0.000 0.981 39 Y HN -0.090 nan 8.280 nan 0.000 0.507 40 L N 0.160 121.327 121.223 -0.093 0.000 2.093 40 L HA -0.204 5.499 4.340 2.272 0.000 0.208 40 L C 2.659 179.435 176.870 -0.157 0.000 1.085 40 L CA 1.705 56.381 54.840 -0.273 0.000 0.755 40 L CB -0.666 41.263 42.059 -0.216 0.000 0.904 40 L HN 0.313 nan 8.230 nan 0.000 0.435 41 Q N 0.785 120.551 119.800 -0.058 0.000 2.119 41 Q HA -0.257 5.446 4.340 2.272 0.000 0.201 41 Q C 2.259 178.259 176.000 -0.000 0.000 0.972 41 Q CA 1.607 57.398 55.803 -0.020 0.000 0.847 41 Q CB 0.106 28.848 28.738 0.006 0.000 0.903 41 Q HN 0.338 nan 8.270 nan 0.000 0.433 42 K N 0.008 120.420 120.400 0.020 0.000 2.057 42 K HA -0.176 5.507 4.320 2.272 0.000 0.207 42 K C 2.093 178.758 176.600 0.109 0.000 1.049 42 K CA 1.050 57.394 56.287 0.094 0.000 0.931 42 K CB -0.156 32.428 32.500 0.139 0.000 0.714 42 K HN 0.215 nan 8.250 nan 0.000 0.440 43 L N -0.045 121.184 121.223 0.009 0.000 2.083 43 L HA -0.041 5.662 4.340 2.272 0.000 0.209 43 L C 1.262 178.060 176.870 -0.121 0.000 1.083 43 L CA 2.497 57.239 54.840 -0.164 0.000 0.752 43 L CB -0.315 41.557 42.059 -0.310 0.000 0.899 43 L HN 0.546 nan 8.230 nan 0.000 0.433 44 G N -1.798 106.967 108.800 -0.058 0.000 2.184 44 G HA2 -0.194 5.129 3.960 2.272 0.000 0.206 44 G HA3 -0.194 5.129 3.960 2.272 0.000 0.206 44 G C 0.346 175.252 174.900 0.009 0.000 0.995 44 G CA 0.198 45.291 45.100 -0.012 0.000 0.651 44 G HN 0.832 nan 8.290 nan 0.000 0.511 45 V N -0.982 118.931 119.914 -0.002 0.000 2.872 45 V HA 0.556 6.040 4.120 2.272 0.000 0.307 45 V C 1.580 177.706 176.094 0.053 0.000 1.072 45 V CA 0.817 63.144 62.300 0.045 0.000 1.148 45 V CB 1.046 32.910 31.823 0.068 0.000 0.954 45 V HN 0.228 nan 8.190 nan 0.000 0.490 46 M N 2.864 122.523 119.600 0.099 0.000 2.441 46 M HA 0.521 6.364 4.480 2.272 0.000 0.244 46 M C 0.501 176.885 176.300 0.140 0.000 1.122 46 M CA 0.879 56.258 55.300 0.130 0.000 1.041 46 M CB 0.573 33.314 32.600 0.234 0.000 1.438 46 M HN 0.997 nan 8.290 nan 0.000 0.484 47 A N 0.620 123.523 122.820 0.139 0.000 2.612 47 A HA 0.772 6.455 4.320 2.272 0.000 0.293 47 A C -1.486 176.179 177.584 0.136 0.000 1.075 47 A CA -0.661 51.458 52.037 0.136 0.000 0.680 47 A CB 1.430 20.575 19.000 0.242 0.000 1.279 47 A HN 0.182 nan 8.150 nan 0.000 0.411 48 I N 1.067 121.712 120.570 0.125 0.000 2.418 48 I HA 0.309 5.842 4.170 2.272 0.000 0.287 48 I C -1.066 175.185 176.117 0.222 0.000 1.008 48 I CA -0.278 61.116 61.300 0.156 0.000 1.104 48 I CB 1.762 39.792 38.000 0.050 0.000 1.264 48 I HN 0.795 nan 8.210 nan 0.000 0.438 49 W N 9.335 130.691 121.300 0.094 0.000 2.357 49 W HA 0.440 6.454 4.660 2.256 0.000 0.317 49 W C -1.577 174.959 176.519 0.027 0.000 1.101 49 W CA -1.413 55.989 57.345 0.095 0.000 1.380 49 W CB 0.674 30.267 29.460 0.223 0.000 1.266 49 W HN 0.288 nan 8.180 nan 0.000 0.419 50 L N 6.493 127.834 121.223 0.196 0.000 2.260 50 L HA 0.372 6.075 4.340 2.272 0.000 0.289 50 L C 0.546 177.349 176.870 -0.111 0.000 1.057 50 L CA 0.285 55.062 54.840 -0.105 0.000 0.811 50 L CB 0.768 42.728 42.059 -0.166 0.000 1.184 50 L HN 0.369 nan 8.230 nan 0.000 0.429 51 S N 5.767 121.264 115.700 -0.338 0.000 2.580 51 S HA 0.223 6.056 4.470 2.272 0.000 0.266 51 S C -2.332 172.052 174.600 -0.360 0.000 1.354 51 S CA -0.546 57.496 58.200 -0.263 0.000 1.008 51 S CB 0.169 63.165 63.200 -0.339 0.000 0.898 51 S HN 0.592 nan 8.310 nan 0.000 0.555 52 P HA -0.036 nan 4.420 nan 0.000 0.259 52 P C 0.121 177.105 177.300 -0.527 0.000 1.163 52 P CA 0.390 63.278 63.100 -0.355 0.000 0.760 52 P CB 0.115 31.602 31.700 -0.355 0.000 0.762 53 V N 0.770 120.245 119.914 -0.731 0.000 3.166 53 V HA 0.299 5.782 4.120 2.272 0.000 0.332 53 V C -0.249 175.723 176.094 -0.203 0.000 1.434 53 V CA -0.341 61.539 62.300 -0.699 0.000 1.121 53 V CB -1.380 29.937 31.823 -0.844 0.000 1.062 53 V HN 0.193 nan 8.190 nan 0.000 0.489 54 Y N 0.259 120.578 120.300 0.032 0.000 2.326 54 Y HA 0.581 6.494 4.550 2.270 0.000 0.324 54 Y C 0.855 176.800 175.900 0.076 0.000 1.291 54 Y CA -0.723 57.429 58.100 0.086 0.000 1.348 54 Y CB 0.106 38.602 38.460 0.060 0.000 1.294 54 Y HN 0.178 nan 8.280 nan 0.000 0.525 55 D N 0.869 121.396 120.400 0.210 0.000 2.520 55 D HA 0.190 6.193 4.640 2.272 0.000 0.243 55 D C -0.620 175.699 176.300 0.032 0.000 1.160 55 D CA 0.826 54.867 54.000 0.069 0.000 0.877 55 D CB 0.353 41.156 40.800 0.004 0.000 1.150 55 D HN 0.511 nan 8.370 nan 0.000 0.494 56 S N 2.908 118.614 115.700 0.010 0.000 2.543 56 S HA 0.457 6.290 4.470 2.272 0.000 0.274 56 S C -2.431 172.158 174.600 -0.017 0.000 1.149 56 S CA -1.093 57.110 58.200 0.004 0.000 0.866 56 S CB 1.690 64.919 63.200 0.048 0.000 1.111 56 S HN 0.232 nan 8.310 nan 0.000 0.457 57 P HA 0.146 nan 4.420 nan 0.000 0.233 57 P C 0.383 177.681 177.300 -0.004 0.000 1.167 57 P CA 0.509 63.602 63.100 -0.010 0.000 0.770 57 P CB 0.007 31.708 31.700 0.002 0.000 0.837 58 M N -2.449 117.160 119.600 0.015 0.000 2.921 58 M HA -0.231 5.613 4.480 2.272 0.000 0.206 58 M C 0.699 177.037 176.300 0.064 0.000 0.574 58 M CA 0.668 55.985 55.300 0.029 0.000 0.746 58 M CB -2.792 29.790 32.600 -0.031 0.000 2.693 58 M HN 0.061 nan 8.290 nan 0.000 0.439 59 D N 0.985 121.428 120.400 0.073 0.000 2.178 59 D HA -0.092 5.911 4.640 2.272 0.000 0.201 59 D C 0.982 177.347 176.300 0.110 0.000 0.980 59 D CA 1.854 55.901 54.000 0.078 0.000 0.842 59 D CB 0.202 41.047 40.800 0.075 0.000 0.948 59 D HN 0.512 nan 8.370 nan 0.000 0.472 60 D N -0.683 119.820 120.400 0.172 0.000 2.804 60 D HA 0.089 6.092 4.640 2.272 0.000 0.308 60 D C -0.782 175.711 176.300 0.322 0.000 1.371 60 D CA -0.333 53.814 54.000 0.246 0.000 0.823 60 D CB -0.774 40.236 40.800 0.350 0.000 1.126 60 D HN -0.016 nan 8.370 nan 0.000 0.467 61 N N 0.816 119.651 118.700 0.224 0.000 2.669 61 N HA -0.219 5.884 4.740 2.272 0.000 0.266 61 N C 1.013 176.617 175.510 0.157 0.000 1.024 61 N CA 1.445 54.606 53.050 0.186 0.000 0.766 61 N CB -0.932 37.727 38.487 0.287 0.000 0.898 61 N HN 0.637 nan 8.380 nan 0.000 0.548 62 G N -1.095 107.768 108.800 0.105 0.000 2.234 62 G HA2 -0.370 4.953 3.960 2.272 0.000 0.235 62 G HA3 -0.370 4.953 3.960 2.272 0.000 0.235 62 G C 0.433 175.296 174.900 -0.062 0.000 0.997 62 G CA 0.262 45.369 45.100 0.012 0.000 0.623 62 G HN 0.459 nan 8.290 nan 0.000 0.514 63 Y N 2.582 123.001 120.300 0.198 0.000 2.471 63 Y HA 0.267 6.182 4.550 2.275 0.000 0.286 63 Y C 0.833 176.868 175.900 0.225 0.000 1.188 63 Y CA 0.607 58.836 58.100 0.216 0.000 1.286 63 Y CB 0.530 39.133 38.460 0.239 0.000 1.072 63 Y HN 0.416 nan 8.280 nan 0.000 0.517 64 D N 0.155 120.705 120.400 0.250 0.000 2.432 64 D HA 0.200 6.203 4.640 2.272 0.000 0.265 64 D C -0.393 175.953 176.300 0.077 0.000 1.160 64 D CA -0.113 54.004 54.000 0.195 0.000 0.911 64 D CB 0.367 41.266 40.800 0.165 0.000 1.052 64 D HN 0.147 nan 8.370 nan 0.000 0.508 65 I N 1.204 121.777 120.570 0.006 0.000 2.416 65 I HA 0.227 5.760 4.170 2.272 0.000 0.288 65 I C 1.301 177.306 176.117 -0.186 0.000 1.051 65 I CA -0.417 60.795 61.300 -0.145 0.000 1.375 65 I CB 1.709 39.482 38.000 -0.379 0.000 1.407 65 I HN 0.434 nan 8.210 nan 0.000 0.516 66 A N 5.243 127.959 122.820 -0.174 0.000 2.220 66 A HA 0.147 5.830 4.320 2.272 0.000 0.211 66 A C 0.668 177.942 177.584 -0.517 0.000 1.176 66 A CA 0.456 52.358 52.037 -0.225 0.000 0.834 66 A CB 0.018 18.933 19.000 -0.142 0.000 0.868 66 A HN 0.725 nan 8.150 nan 0.000 0.488 67 N N -1.270 117.166 118.700 -0.441 0.000 2.752 67 N HA 0.161 6.264 4.740 2.272 0.000 0.268 67 N C -0.804 174.579 175.510 -0.211 0.000 1.190 67 N CA -0.398 52.386 53.050 -0.442 0.000 0.897 67 N CB 0.329 38.654 38.487 -0.270 0.000 1.515 67 N HN 0.012 nan 8.380 nan 0.000 0.567 68 Y N 1.461 121.696 120.300 -0.109 0.000 2.497 68 Y HA 0.041 5.954 4.550 2.271 0.000 0.292 68 Y C 1.175 177.264 175.900 0.316 0.000 1.137 68 Y CA 0.996 59.071 58.100 -0.043 0.000 1.285 68 Y CB 0.372 38.802 38.460 -0.050 0.000 0.991 68 Y HN 0.551 nan 8.280 nan 0.000 0.556 69 E N -0.644 119.689 120.200 0.222 0.000 2.558 69 E HA 0.462 6.176 4.350 2.272 0.000 0.205 69 E C -0.167 176.508 176.600 0.124 0.000 1.006 69 E CA -0.160 56.255 56.400 0.025 0.000 0.961 69 E CB 0.481 29.781 29.700 -0.667 0.000 1.044 69 E HN 0.176 nan 8.360 nan 0.000 0.465 70 A N 1.093 124.063 122.820 0.249 0.000 2.414 70 A HA 0.530 6.213 4.320 2.272 0.000 0.306 70 A C -0.746 176.999 177.584 0.268 0.000 1.054 70 A CA -0.698 51.452 52.037 0.188 0.000 0.724 70 A CB 1.022 20.058 19.000 0.059 0.000 1.267 70 A HN 0.057 nan 8.150 nan 0.000 0.418 71 I N 1.984 122.685 120.570 0.219 0.000 2.474 71 I HA 0.341 5.874 4.170 2.272 0.000 0.287 71 I C 1.151 177.356 176.117 0.146 0.000 1.048 71 I CA -0.072 61.344 61.300 0.194 0.000 1.383 71 I CB 0.892 38.991 38.000 0.165 0.000 1.412 71 I HN 0.785 nan 8.210 nan 0.000 0.531 72 A N 5.261 128.189 122.820 0.180 0.000 2.520 72 A HA 0.036 5.720 4.320 2.272 0.000 0.245 72 A C 1.161 178.726 177.584 -0.032 0.000 1.072 72 A CA -0.242 51.826 52.037 0.052 0.000 0.761 72 A CB -0.085 18.911 19.000 -0.006 0.000 1.004 72 A HN 0.765 nan 8.150 nan 0.000 0.499 73 D N 1.795 122.153 120.400 -0.071 0.000 2.172 73 D HA -0.206 5.798 4.640 2.272 0.000 0.196 73 D C 1.508 177.722 176.300 -0.142 0.000 0.999 73 D CA 1.698 55.651 54.000 -0.078 0.000 0.856 73 D CB -0.136 40.618 40.800 -0.076 0.000 0.934 73 D HN 0.628 nan 8.370 nan 0.000 0.453 74 I N -0.051 120.342 120.570 -0.295 0.000 2.454 74 I HA -0.228 5.305 4.170 2.272 0.000 0.254 74 I C 1.354 177.231 176.117 -0.399 0.000 1.156 74 I CA 1.002 62.054 61.300 -0.413 0.000 1.433 74 I CB -0.119 37.506 38.000 -0.625 0.000 1.082 74 I HN -0.159 nan 8.210 nan 0.000 0.432 75 F N 0.087 119.986 119.950 -0.085 0.000 2.754 75 F HA 0.461 6.351 4.527 2.273 0.000 0.297 75 F C 1.600 177.364 175.800 -0.060 0.000 1.122 75 F CA 0.411 58.360 58.000 -0.086 0.000 1.400 75 F CB -0.510 38.423 39.000 -0.112 0.000 1.117 75 F HN 0.161 nan 8.300 nan 0.000 0.587 76 G N 0.640 109.494 108.800 0.089 0.000 2.253 76 G HA2 -0.060 5.264 3.960 2.272 0.000 0.190 76 G HA3 -0.060 5.264 3.960 2.272 0.000 0.190 76 G C -0.955 173.977 174.900 0.052 0.000 1.274 76 G CA -0.315 44.816 45.100 0.053 0.000 1.275 76 G HN 0.431 nan 8.290 nan 0.000 0.518 77 N N -1.905 116.828 118.700 0.056 0.000 3.204 77 N HA 0.498 6.601 4.740 2.272 0.000 0.285 77 N C 1.149 176.705 175.510 0.076 0.000 1.536 77 N CA -0.370 52.715 53.050 0.059 0.000 0.832 77 N CB 1.488 39.997 38.487 0.037 0.000 1.645 77 N HN 0.534 nan 8.380 nan 0.000 0.586 78 M N 0.725 120.375 119.600 0.083 0.000 2.279 78 M HA 0.085 5.928 4.480 2.272 0.000 0.264 78 M C 1.882 178.221 176.300 0.064 0.000 1.062 78 M CA 1.684 57.043 55.300 0.098 0.000 1.099 78 M CB -0.910 31.746 32.600 0.094 0.000 1.394 78 M HN 0.781 nan 8.290 nan 0.000 0.426 79 A N -0.319 122.526 122.820 0.042 0.000 1.930 79 A HA -0.149 5.535 4.320 2.272 0.000 0.217 79 A C 1.853 179.451 177.584 0.023 0.000 1.175 79 A CA 1.944 53.995 52.037 0.025 0.000 0.627 79 A CB -0.879 18.130 19.000 0.016 0.000 0.815 79 A HN 0.527 nan 8.150 nan 0.000 0.443 80 D N -0.846 119.570 120.400 0.028 0.000 2.144 80 D HA -0.138 5.865 4.640 2.272 0.000 0.200 80 D C 1.810 178.124 176.300 0.022 0.000 0.978 80 D CA 1.651 55.663 54.000 0.021 0.000 0.833 80 D CB -0.344 40.471 40.800 0.024 0.000 0.961 80 D HN 0.419 nan 8.370 nan 0.000 0.470 81 M N 1.246 120.873 119.600 0.045 0.000 2.086 81 M HA -0.132 5.712 4.480 2.272 0.000 0.261 81 M C 1.086 177.417 176.300 0.052 0.000 1.067 81 M CA 1.522 56.857 55.300 0.058 0.000 1.116 81 M CB -0.222 32.461 32.600 0.138 0.000 1.348 81 M HN -0.221 nan 8.290 nan 0.000 0.407 82 D N -0.371 120.058 120.400 0.047 0.000 2.117 82 D HA -0.204 5.800 4.640 2.272 0.000 0.197 82 D C 1.763 178.066 176.300 0.005 0.000 0.987 82 D CA 1.422 55.435 54.000 0.022 0.000 0.829 82 D CB -0.794 40.010 40.800 0.006 0.000 0.961 82 D HN 0.629 nan 8.370 nan 0.000 0.460 83 N N 0.184 118.886 118.700 0.003 0.000 2.244 83 N HA -0.139 5.964 4.740 2.272 0.000 0.183 83 N C 1.950 177.453 175.510 -0.011 0.000 1.016 83 N CA 0.248 53.294 53.050 -0.006 0.000 0.866 83 N CB 0.049 38.533 38.487 -0.006 0.000 0.980 83 N HN 0.013 nan 8.380 nan 0.000 0.430 84 L N 1.537 122.754 121.223 -0.010 0.000 2.017 84 L HA -0.080 5.623 4.340 2.272 0.000 0.208 84 L C 2.040 178.894 176.870 -0.026 0.000 1.073 84 L CA 1.377 56.203 54.840 -0.022 0.000 0.745 84 L CB -0.761 41.278 42.059 -0.033 0.000 0.894 84 L HN 0.178 nan 8.230 nan 0.000 0.432 85 L N -0.941 120.271 121.223 -0.018 0.000 2.012 85 L HA -0.228 5.476 4.340 2.272 0.000 0.210 85 L C 2.377 179.227 176.870 -0.032 0.000 1.073 85 L CA 1.925 56.750 54.840 -0.024 0.000 0.748 85 L CB -1.092 40.962 42.059 -0.008 0.000 0.891 85 L HN 0.303 nan 8.230 nan 0.000 0.431 86 T N -1.226 113.313 114.554 -0.025 0.000 2.643 86 T HA -0.199 5.514 4.350 2.272 0.000 0.264 86 T C 1.904 176.587 174.700 -0.028 0.000 1.045 86 T CA 1.145 63.228 62.100 -0.027 0.000 1.155 86 T CB -0.172 68.683 68.868 -0.021 0.000 0.863 86 T HN 0.283 nan 8.240 nan 0.000 0.420 87 Q N 0.823 120.609 119.800 -0.024 0.000 2.124 87 Q HA 0.029 5.732 4.340 2.272 0.000 0.202 87 Q C 2.637 178.622 176.000 -0.026 0.000 0.977 87 Q CA 1.479 57.269 55.803 -0.022 0.000 0.850 87 Q CB -0.725 28.002 28.738 -0.018 0.000 0.901 87 Q HN 0.586 nan 8.270 nan 0.000 0.429 88 A N 1.271 124.072 122.820 -0.032 0.000 1.898 88 A HA -0.180 5.504 4.320 2.272 0.000 0.216 88 A C 2.157 179.713 177.584 -0.047 0.000 1.181 88 A CA 1.653 53.667 52.037 -0.039 0.000 0.620 88 A CB -0.394 18.578 19.000 -0.046 0.000 0.819 88 A HN 0.290 nan 8.150 nan 0.000 0.442 89 K N -0.768 119.599 120.400 -0.054 0.000 2.097 89 K HA -0.066 5.617 4.320 2.272 0.000 0.206 89 K C 1.947 178.515 176.600 -0.052 0.000 1.049 89 K CA 1.597 57.844 56.287 -0.067 0.000 0.933 89 K CB -0.252 32.207 32.500 -0.068 0.000 0.717 89 K HN 0.473 nan 8.250 nan 0.000 0.442 90 M N 0.083 119.660 119.600 -0.038 0.000 2.446 90 M HA -0.131 5.712 4.480 2.272 0.000 0.263 90 M C 0.988 177.274 176.300 -0.024 0.000 1.066 90 M CA 1.464 56.747 55.300 -0.028 0.000 1.087 90 M CB 0.147 32.734 32.600 -0.021 0.000 1.406 90 M HN 0.038 nan 8.290 nan 0.000 0.459 91 R N -0.433 120.052 120.500 -0.026 0.000 2.586 91 R HA 0.257 5.960 4.340 2.272 0.000 0.336 91 R C 0.714 177.001 176.300 -0.022 0.000 1.060 91 R CA 0.217 56.306 56.100 -0.018 0.000 1.079 91 R CB 0.451 30.744 30.300 -0.012 0.000 1.317 91 R HN 0.409 nan 8.270 nan 0.000 0.568 92 G N 1.694 110.472 108.800 -0.036 0.000 2.221 92 G HA2 -0.273 5.051 3.960 2.272 0.000 0.265 92 G HA3 -0.273 5.051 3.960 2.272 0.000 0.265 92 G C 0.014 174.884 174.900 -0.049 0.000 1.041 92 G CA 0.066 45.140 45.100 -0.043 0.000 0.807 92 G HN 0.311 nan 8.290 nan 0.000 0.502 93 I N -0.211 120.324 120.570 -0.059 0.000 2.436 93 I HA 0.388 5.922 4.170 2.272 0.000 0.289 93 I C 0.280 176.345 176.117 -0.087 0.000 1.010 93 I CA -0.845 60.423 61.300 -0.054 0.000 1.098 93 I CB 1.816 39.794 38.000 -0.036 0.000 1.266 93 I HN -0.060 nan 8.210 nan 0.000 0.434 94 K N 5.704 126.042 120.400 -0.104 0.000 2.098 94 K HA 0.607 6.291 4.320 2.272 0.000 0.258 94 K C -0.868 175.700 176.600 -0.052 0.000 0.973 94 K CA -0.841 55.365 56.287 -0.136 0.000 0.898 94 K CB 1.948 34.278 32.500 -0.284 0.000 1.057 94 K HN 0.340 nan 8.250 nan 0.000 0.447 95 I N 3.461 123.992 120.570 -0.064 0.000 2.354 95 I HA 0.295 5.829 4.170 2.272 0.000 0.292 95 I C -0.013 176.073 176.117 -0.051 0.000 0.989 95 I CA -0.533 60.741 61.300 -0.042 0.000 1.188 95 I CB 0.970 38.932 38.000 -0.062 0.000 1.342 95 I HN 0.487 nan 8.210 nan 0.000 0.457 96 I N 6.450 127.026 120.570 0.010 0.000 2.328 96 I HA 0.263 5.797 4.170 2.272 0.000 0.287 96 I C 0.215 176.353 176.117 0.035 0.000 1.012 96 I CA -0.457 60.838 61.300 -0.009 0.000 1.195 96 I CB 0.996 39.039 38.000 0.071 0.000 1.350 96 I HN 0.333 nan 8.210 nan 0.000 0.464 97 M N 4.288 123.849 119.600 -0.065 0.000 2.241 97 M HA 0.160 6.004 4.480 2.272 0.000 0.335 97 M C 0.052 176.459 176.300 0.179 0.000 1.122 97 M CA -0.051 55.245 55.300 -0.007 0.000 1.164 97 M CB 0.512 33.031 32.600 -0.135 0.000 1.459 97 M HN 0.394 nan 8.290 nan 0.000 0.461 98 D N 2.659 123.197 120.400 0.231 0.000 2.316 98 D HA 0.250 6.253 4.640 2.272 0.000 0.245 98 D C -1.262 175.184 176.300 0.244 0.000 1.171 98 D CA -0.411 53.766 54.000 0.296 0.000 0.856 98 D CB 0.726 41.761 40.800 0.392 0.000 1.090 98 D HN 0.330 nan 8.370 nan 0.000 0.476 99 L N 5.332 126.633 121.223 0.129 0.000 2.261 99 L HA 0.240 5.943 4.340 2.272 0.000 0.289 99 L C -0.857 176.001 176.870 -0.021 0.000 1.059 99 L CA -0.382 54.434 54.840 -0.040 0.000 0.816 99 L CB 1.205 43.122 42.059 -0.236 0.000 1.191 99 L HN 0.122 nan 8.230 nan 0.000 0.431 100 V N 6.526 126.428 119.914 -0.019 0.000 2.235 100 V HA 0.192 5.675 4.120 2.272 0.000 0.266 100 V C 0.544 176.622 176.094 -0.026 0.000 1.055 100 V CA -0.100 62.203 62.300 0.006 0.000 0.844 100 V CB 0.833 32.717 31.823 0.102 0.000 1.097 100 V HN 0.658 nan 8.190 nan 0.000 0.453 101 V N -0.256 119.628 119.914 -0.051 0.000 3.214 101 V HA 0.285 5.768 4.120 2.272 0.000 0.330 101 V C 1.267 177.512 176.094 0.251 0.000 1.403 101 V CA 0.494 62.845 62.300 0.085 0.000 1.143 101 V CB 0.041 31.943 31.823 0.131 0.000 1.098 101 V HN 0.691 nan 8.190 nan 0.000 0.463 102 N N 1.557 120.277 118.700 0.034 0.000 2.424 102 N HA -0.025 6.078 4.740 2.272 0.000 0.178 102 N C 0.300 176.002 175.510 0.319 0.000 1.060 102 N CA 0.855 54.019 53.050 0.189 0.000 0.901 102 N CB 0.245 38.841 38.487 0.181 0.000 0.979 102 N HN 0.914 nan 8.380 nan 0.000 0.451 103 H N -2.388 116.855 119.070 0.289 0.000 3.003 103 H HA 0.283 6.202 4.556 2.270 0.000 0.327 103 H C -1.110 174.365 175.328 0.245 0.000 1.353 103 H CA -0.659 55.552 56.048 0.271 0.000 1.142 103 H CB 1.058 30.982 29.762 0.270 0.000 1.864 103 H HN 0.002 nan 8.280 nan 0.000 0.529 104 T N -2.024 112.727 114.554 0.328 0.000 2.831 104 T HA 0.437 6.150 4.350 2.272 0.000 0.287 104 T C 0.097 174.878 174.700 0.134 0.000 1.070 104 T CA -0.551 61.645 62.100 0.159 0.000 1.010 104 T CB 1.818 70.708 68.868 0.036 0.000 1.264 104 T HN 0.701 nan 8.240 nan 0.000 0.532 105 S N 0.063 115.796 115.700 0.055 0.000 2.593 105 S HA 0.157 5.990 4.470 2.272 0.000 0.269 105 S C 0.952 175.494 174.600 -0.097 0.000 1.334 105 S CA 0.035 58.239 58.200 0.007 0.000 1.015 105 S CB 0.004 63.207 63.200 0.005 0.000 0.912 105 S HN 0.847 nan 8.310 nan 0.000 0.541 106 D N 1.418 121.685 120.400 -0.223 0.000 2.349 106 D HA 0.005 6.008 4.640 2.272 0.000 0.224 106 D C 0.656 176.961 176.300 0.009 0.000 1.029 106 D CA 0.407 54.140 54.000 -0.445 0.000 0.879 106 D CB -0.133 40.344 40.800 -0.539 0.000 0.906 106 D HN 0.755 nan 8.370 nan 0.000 0.528 107 E N -0.512 119.706 120.200 0.030 0.000 2.501 107 E HA -0.008 5.705 4.350 2.272 0.000 0.201 107 E C 0.369 177.006 176.600 0.062 0.000 1.016 107 E CA -0.420 56.017 56.400 0.061 0.000 0.920 107 E CB 0.421 30.128 29.700 0.013 0.000 1.023 107 E HN 0.326 nan 8.360 nan 0.000 0.474 108 H N 0.324 119.389 119.070 -0.008 0.000 2.771 108 H HA 0.129 6.048 4.556 2.272 0.000 0.364 108 H C 1.029 176.372 175.328 0.024 0.000 1.133 108 H CA 0.717 56.719 56.048 -0.077 0.000 1.423 108 H CB 1.398 31.090 29.762 -0.116 0.000 1.425 108 H HN 0.105 nan 8.280 nan 0.000 0.606 109 A N 4.691 127.495 122.820 -0.027 0.000 1.933 109 A HA -0.192 5.491 4.320 2.272 0.000 0.218 109 A C 2.071 179.926 177.584 0.452 0.000 1.175 109 A CA 0.994 53.119 52.037 0.147 0.000 0.628 109 A CB -0.664 18.339 19.000 0.005 0.000 0.814 109 A HN 0.789 nan 8.150 nan 0.000 0.444 110 W N -1.167 120.516 121.300 0.638 0.000 2.335 110 W HA -0.141 5.882 4.660 2.271 0.000 0.311 110 W C 2.078 178.879 176.519 0.470 0.000 1.213 110 W CA 0.743 58.394 57.345 0.509 0.000 1.274 110 W CB -1.604 28.190 29.460 0.557 0.000 1.148 110 W HN 0.436 nan 8.180 nan 0.000 0.498 111 F N 0.443 120.692 119.950 0.499 0.000 2.186 111 F HA -0.105 5.786 4.527 2.274 0.000 0.299 111 F C 2.270 178.097 175.800 0.045 0.000 1.090 111 F CA 1.380 59.380 58.000 0.000 0.000 1.307 111 F CB -0.657 38.157 39.000 -0.310 0.000 1.019 111 F HN -0.295 nan 8.300 nan 0.000 0.489 112 I N -0.004 120.669 120.570 0.173 0.000 2.264 112 I HA -0.278 5.255 4.170 2.272 0.000 0.248 112 I C 2.312 178.437 176.117 0.013 0.000 1.111 112 I CA 1.772 63.106 61.300 0.058 0.000 1.382 112 I CB -0.446 37.615 38.000 0.103 0.000 1.060 112 I HN 0.154 nan 8.210 nan 0.000 0.418 113 E N 1.369 121.630 120.200 0.102 0.000 2.072 113 E HA -0.140 5.573 4.350 2.272 0.000 0.190 113 E C 2.140 178.753 176.600 0.022 0.000 0.982 113 E CA 1.395 57.865 56.400 0.117 0.000 0.803 113 E CB -0.116 29.670 29.700 0.143 0.000 0.755 113 E HN 0.379 nan 8.360 nan 0.000 0.453 114 A N 0.959 123.764 122.820 -0.026 0.000 1.908 114 A HA -0.223 5.461 4.320 2.272 0.000 0.218 114 A C 2.295 179.704 177.584 -0.293 0.000 1.181 114 A CA 1.920 53.898 52.037 -0.099 0.000 0.627 114 A CB -0.595 18.444 19.000 0.065 0.000 0.818 114 A HN 0.275 nan 8.150 nan 0.000 0.445 115 R N -0.628 119.633 120.500 -0.399 0.000 2.075 115 R HA -0.051 5.652 4.340 2.272 0.000 0.226 115 R C 2.172 178.293 176.300 -0.297 0.000 1.114 115 R CA 1.402 57.263 56.100 -0.398 0.000 0.972 115 R CB -0.275 29.770 30.300 -0.425 0.000 0.869 115 R HN 0.656 nan 8.270 nan 0.000 0.437 116 E N -0.541 119.513 120.200 -0.243 0.000 2.072 116 E HA -0.147 5.566 4.350 2.272 0.000 0.191 116 E C -0.372 175.881 176.600 -0.579 0.000 0.985 116 E CA 1.012 57.204 56.400 -0.346 0.000 0.801 116 E CB 0.214 29.766 29.700 -0.248 0.000 0.750 116 E HN 0.466 nan 8.360 nan 0.000 0.452 117 H N -0.574 118.410 119.070 -0.144 0.000 2.716 117 H HA 0.163 6.082 4.556 2.272 0.000 0.260 117 H C -2.037 173.181 175.328 -0.183 0.000 1.280 117 H CA -1.766 54.199 56.048 -0.139 0.000 1.506 117 H CB 1.438 31.139 29.762 -0.101 0.000 1.514 117 H HN 0.107 nan 8.280 nan 0.000 0.502 118 P HA -0.161 nan 4.420 nan 0.000 0.229 118 P C 0.258 177.451 177.300 -0.178 0.000 1.150 118 P CA 1.049 63.993 63.100 -0.259 0.000 0.765 118 P CB 0.630 32.135 31.700 -0.324 0.000 0.783 119 D N -0.560 119.782 120.400 -0.097 0.000 2.367 119 D HA 0.001 6.004 4.640 2.272 0.000 0.207 119 D C 1.107 177.358 176.300 -0.081 0.000 1.034 119 D CA 0.357 54.309 54.000 -0.080 0.000 0.861 119 D CB 0.154 40.923 40.800 -0.052 0.000 0.943 119 D HN 0.257 nan 8.370 nan 0.000 0.515 120 S N -0.435 115.217 115.700 -0.079 0.000 2.580 120 S HA 0.091 5.924 4.470 2.272 0.000 0.266 120 S C 1.514 176.019 174.600 -0.158 0.000 1.354 120 S CA -0.339 57.795 58.200 -0.110 0.000 1.008 120 S CB 1.657 64.800 63.200 -0.095 0.000 0.898 120 S HN -0.105 nan 8.310 nan 0.000 0.555 121 S N 1.433 117.009 115.700 -0.206 0.000 2.383 121 S HA -0.084 5.749 4.470 2.272 0.000 0.227 121 S C 1.916 176.182 174.600 -0.557 0.000 1.026 121 S CA 1.060 59.092 58.200 -0.280 0.000 0.981 121 S CB -0.493 62.562 63.200 -0.241 0.000 0.818 121 S HN 0.889 nan 8.310 nan 0.000 0.472 122 E N 1.743 121.502 120.200 -0.735 0.000 2.401 122 E HA -0.155 5.558 4.350 2.272 0.000 0.199 122 E C 1.742 178.159 176.600 -0.304 0.000 1.023 122 E CA 0.591 56.314 56.400 -1.128 0.000 0.859 122 E CB -0.314 29.054 29.700 -0.554 0.000 0.780 122 E HN 0.314 nan 8.360 nan 0.000 0.523 123 R N 1.874 122.294 120.500 -0.133 0.000 2.096 123 R HA -0.149 5.555 4.340 2.272 0.000 0.235 123 R C 1.490 177.960 176.300 0.283 0.000 1.127 123 R CA 1.802 57.947 56.100 0.075 0.000 0.968 123 R CB -0.540 29.688 30.300 -0.119 0.000 0.861 123 R HN 0.103 nan 8.270 nan 0.000 0.440 124 D N -1.144 119.312 120.400 0.093 0.000 2.349 124 D HA -0.088 5.915 4.640 2.272 0.000 0.224 124 D C 0.526 176.957 176.300 0.218 0.000 1.029 124 D CA 0.378 54.483 54.000 0.176 0.000 0.879 124 D CB 0.039 40.885 40.800 0.077 0.000 0.906 124 D HN 0.272 nan 8.370 nan 0.000 0.528 125 Y N -0.698 119.587 120.300 -0.024 0.000 2.544 125 Y HA 0.106 6.020 4.550 2.273 0.000 0.286 125 Y C 0.044 175.637 175.900 -0.512 0.000 1.141 125 Y CA 0.196 58.072 58.100 -0.373 0.000 1.299 125 Y CB -0.490 37.626 38.460 -0.574 0.000 1.030 125 Y HN -0.009 nan 8.280 nan 0.000 0.543 126 Y N -1.215 119.289 120.300 0.340 0.000 2.675 126 Y HA 0.554 6.467 4.550 2.271 0.000 0.328 126 Y C -0.198 175.788 175.900 0.144 0.000 1.092 126 Y CA -1.626 56.601 58.100 0.211 0.000 1.190 126 Y CB 1.210 39.780 38.460 0.183 0.000 1.350 126 Y HN -0.427 nan 8.280 nan 0.000 0.525 127 I N 1.222 121.870 120.570 0.130 0.000 2.354 127 I HA 0.232 5.765 4.170 2.272 0.000 0.286 127 I C -1.442 174.755 176.117 0.133 0.000 1.007 127 I CA -0.315 61.093 61.300 0.180 0.000 1.167 127 I CB 0.553 38.657 38.000 0.173 0.000 1.320 127 I HN 0.404 nan 8.210 nan 0.000 0.458 128 W N 6.090 127.641 121.300 0.418 0.000 2.719 128 W HA 0.721 6.745 4.660 2.274 0.000 0.352 128 W C -0.185 176.477 176.519 0.238 0.000 1.085 128 W CA -0.449 57.127 57.345 0.384 0.000 1.187 128 W CB 1.643 31.256 29.460 0.254 0.000 1.417 128 W HN 0.611 nan 8.180 nan 0.000 0.557 129 C N -1.249 118.276 119.300 0.374 0.000 3.312 129 C HA 0.457 6.280 4.460 2.272 0.000 0.332 129 C C 0.178 175.250 174.990 0.137 0.000 1.340 129 C CA -0.701 58.356 59.018 0.064 0.000 1.265 129 C CB 1.568 29.058 27.740 -0.416 0.000 1.563 129 C HN 0.789 nan 8.230 nan 0.000 0.471 130 D N -0.323 120.113 120.400 0.060 0.000 2.431 130 D HA 0.086 6.089 4.640 2.272 0.000 0.235 130 D C 0.125 176.464 176.300 0.064 0.000 0.980 130 D CA 1.035 55.118 54.000 0.139 0.000 0.912 130 D CB 0.284 41.136 40.800 0.086 0.000 1.056 130 D HN 0.682 nan 8.370 nan 0.000 0.494 131 Q N 2.029 121.753 119.800 -0.127 0.000 2.394 131 Q HA 0.310 6.013 4.340 2.272 0.000 0.259 131 Q C -2.397 173.305 176.000 -0.496 0.000 1.021 131 Q CA -1.609 54.055 55.803 -0.233 0.000 0.805 131 Q CB 2.444 31.101 28.738 -0.135 0.000 1.226 131 Q HN 0.089 nan 8.270 nan 0.000 0.476 132 P HA 0.044 nan 4.420 nan 0.000 0.279 132 P C -0.900 176.075 177.300 -0.542 0.000 1.239 132 P CA -0.305 62.135 63.100 -1.101 0.000 0.789 132 P CB 0.903 31.832 31.700 -1.285 0.000 0.933 133 N N 1.544 120.028 118.700 -0.360 0.000 2.443 133 N HA 0.050 6.154 4.740 2.272 0.000 0.294 133 N C 0.204 175.761 175.510 0.077 0.000 1.289 133 N CA -0.425 52.604 53.050 -0.034 0.000 0.966 133 N CB -0.581 37.927 38.487 0.036 0.000 1.122 133 N HN 0.331 nan 8.380 nan 0.000 0.569 134 D N -1.490 119.006 120.400 0.160 0.000 2.370 134 D HA 0.118 6.121 4.640 2.272 0.000 0.230 134 D C -0.147 176.222 176.300 0.114 0.000 1.143 134 D CA -0.288 53.795 54.000 0.139 0.000 0.834 134 D CB -0.584 40.301 40.800 0.142 0.000 0.944 134 D HN 0.346 nan 8.370 nan 0.000 0.504 135 L N 0.903 122.166 121.223 0.067 0.000 2.490 135 L HA 0.135 5.838 4.340 2.272 0.000 0.274 135 L C 0.748 177.561 176.870 -0.094 0.000 1.201 135 L CA 0.484 55.304 54.840 -0.034 0.000 0.869 135 L CB 0.491 42.443 42.059 -0.178 0.000 1.123 135 L HN 0.136 nan 8.230 nan 0.000 0.484 136 E N 1.485 121.641 120.200 -0.073 0.000 2.221 136 E HA 0.285 5.998 4.350 2.272 0.000 0.268 136 E C -0.871 175.624 176.600 -0.175 0.000 0.933 136 E CA -0.681 55.653 56.400 -0.109 0.000 0.809 136 E CB 2.054 31.729 29.700 -0.042 0.000 1.190 136 E HN 0.500 nan 8.360 nan 0.000 0.406 137 S N 1.522 117.088 115.700 -0.224 0.000 2.548 137 S HA 0.143 5.977 4.470 2.272 0.000 0.277 137 S C 1.109 175.573 174.600 -0.226 0.000 1.315 137 S CA -0.454 57.576 58.200 -0.283 0.000 1.050 137 S CB 0.279 63.365 63.200 -0.189 0.000 0.918 137 S HN 0.548 nan 8.310 nan 0.000 0.497 138 I N 3.550 123.851 120.570 -0.448 0.000 2.700 138 I HA -0.078 5.456 4.170 2.272 0.000 0.261 138 I C 0.398 176.440 176.117 -0.126 0.000 1.219 138 I CA 0.910 61.950 61.300 -0.434 0.000 1.463 138 I CB -0.202 37.316 38.000 -0.803 0.000 1.092 138 I HN 0.589 nan 8.210 nan 0.000 0.452 139 F N 1.130 121.059 119.950 -0.036 0.000 2.639 139 F HA 0.447 6.335 4.527 2.267 0.000 0.300 139 F C 1.161 177.005 175.800 0.074 0.000 1.109 139 F CA -0.611 57.430 58.000 0.067 0.000 1.335 139 F CB -0.551 38.517 39.000 0.114 0.000 1.014 139 F HN 0.015 nan 8.300 nan 0.000 0.537 140 G N -0.394 108.523 108.800 0.195 0.000 2.712 140 G HA2 0.447 5.770 3.960 2.272 0.000 0.686 140 G HA3 0.447 5.770 3.960 2.272 0.000 0.686 140 G C 0.048 175.010 174.900 0.103 0.000 1.181 140 G CA -0.408 44.776 45.100 0.141 0.000 0.762 140 G HN 1.116 nan 8.290 nan 0.000 0.641 141 G N -0.409 108.433 108.800 0.069 0.000 2.741 141 G HA2 0.292 5.615 3.960 2.272 0.000 0.222 141 G HA3 0.292 5.615 3.960 2.272 0.000 0.222 141 G C 0.599 175.505 174.900 0.010 0.000 1.364 141 G CA 0.786 45.921 45.100 0.058 0.000 0.866 141 G HN 2.407 nan 8.290 nan 0.000 0.555 142 S N -0.331 115.380 115.700 0.019 0.000 2.576 142 S HA 0.546 6.379 4.470 2.272 0.000 0.276 142 S C 1.586 176.042 174.600 -0.241 0.000 1.339 142 S CA 0.776 58.953 58.200 -0.037 0.000 1.039 142 S CB 1.009 64.246 63.200 0.062 0.000 0.902 142 S HN 2.141 nan 8.310 nan 0.000 0.516 143 A N 4.128 126.664 122.820 -0.473 0.000 2.238 143 A HA 0.215 5.898 4.320 2.272 0.000 0.208 143 A C -0.112 176.785 177.584 -1.145 0.000 1.177 143 A CA -0.203 51.207 52.037 -1.044 0.000 0.804 143 A CB -0.178 18.138 19.000 -1.140 0.000 0.823 143 A HN 0.803 nan 8.150 nan 0.000 0.482 144 W N -0.342 120.725 121.300 -0.388 0.000 2.376 144 W HA 0.582 6.607 4.660 2.275 0.000 0.312 144 W C 0.065 176.605 176.519 0.036 0.000 1.060 144 W CA -0.711 56.523 57.345 -0.185 0.000 1.221 144 W CB 0.995 30.337 29.460 -0.197 0.000 1.281 144 W HN 0.093 nan 8.180 nan 0.000 0.456 145 Q N 3.253 123.121 119.800 0.113 0.000 2.307 145 Q HA 0.264 5.968 4.340 2.272 0.000 0.262 145 Q C -1.447 174.539 176.000 -0.022 0.000 0.961 145 Q CA -0.976 54.791 55.803 -0.061 0.000 0.882 145 Q CB 0.841 29.215 28.738 -0.607 0.000 1.264 145 Q HN 0.448 nan 8.270 nan 0.000 0.446 146 Y N 2.847 123.127 120.300 -0.034 0.000 2.402 146 Y HA 0.272 6.185 4.550 2.272 0.000 0.333 146 Y C -0.701 175.166 175.900 -0.055 0.000 1.076 146 Y CA -0.159 57.749 58.100 -0.320 0.000 1.299 146 Y CB 0.830 39.006 38.460 -0.474 0.000 1.197 146 Y HN 0.719 nan 8.280 nan 0.000 0.517 147 D N 4.057 124.104 120.400 -0.587 0.000 2.373 147 D HA 0.118 6.121 4.640 2.272 0.000 0.227 147 D C 0.161 176.088 176.300 -0.621 0.000 1.091 147 D CA -0.559 53.294 54.000 -0.244 0.000 0.840 147 D CB 0.843 41.749 40.800 0.177 0.000 1.060 147 D HN 0.673 nan 8.370 nan 0.000 0.502 148 D N 2.722 122.972 120.400 -0.249 0.000 2.347 148 D HA -0.111 5.893 4.640 2.272 0.000 0.215 148 D C 1.442 177.696 176.300 -0.076 0.000 0.976 148 D CA 0.650 54.611 54.000 -0.064 0.000 0.884 148 D CB 0.128 41.019 40.800 0.152 0.000 0.915 148 D HN 0.359 nan 8.370 nan 0.000 0.526 149 K N 0.353 120.692 120.400 -0.102 0.000 2.044 149 K HA -0.050 5.633 4.320 2.272 0.000 0.204 149 K C 1.738 178.249 176.600 -0.149 0.000 1.049 149 K CA 1.308 57.534 56.287 -0.101 0.000 0.945 149 K CB 0.093 32.536 32.500 -0.095 0.000 0.724 149 K HN 0.219 nan 8.250 nan 0.000 0.440 150 S N -0.398 115.179 115.700 -0.204 0.000 2.517 150 S HA 0.055 5.888 4.470 2.272 0.000 0.214 150 S C -0.206 174.258 174.600 -0.228 0.000 0.991 150 S CA 0.262 58.309 58.200 -0.255 0.000 0.906 150 S CB 0.217 63.172 63.200 -0.408 0.000 0.789 150 S HN 0.308 nan 8.310 nan 0.000 0.513 151 D N 0.956 121.190 120.400 -0.276 0.000 2.907 151 D HA -0.115 5.888 4.640 2.272 0.000 0.226 151 D C -0.267 175.918 176.300 -0.192 0.000 1.141 151 D CA 0.992 54.847 54.000 -0.241 0.000 0.779 151 D CB -1.527 39.267 40.800 -0.010 0.000 1.095 151 D HN 0.642 nan 8.370 nan 0.000 0.430 152 Q N -1.257 118.378 119.800 -0.275 0.000 2.501 152 Q HA 0.509 6.213 4.340 2.272 0.000 0.288 152 Q C -0.836 175.229 176.000 0.109 0.000 1.051 152 Q CA -0.824 55.010 55.803 0.052 0.000 0.788 152 Q CB 1.653 30.529 28.738 0.231 0.000 1.469 152 Q HN 0.064 nan 8.270 nan 0.000 0.416 153 Y N 0.579 121.073 120.300 0.323 0.000 2.334 153 Y HA 0.340 6.253 4.550 2.272 0.000 0.328 153 Y C -0.379 175.787 175.900 0.444 0.000 1.130 153 Y CA -0.598 57.691 58.100 0.314 0.000 1.163 153 Y CB 0.670 39.276 38.460 0.244 0.000 1.207 153 Y HN 0.434 nan 8.280 nan 0.000 0.471 154 Y N 0.986 121.497 120.300 0.352 0.000 2.446 154 Y HA 0.689 6.601 4.550 2.271 0.000 0.338 154 Y C -1.135 174.799 175.900 0.058 0.000 1.055 154 Y CA -2.052 55.969 58.100 -0.133 0.000 1.101 154 Y CB 0.660 38.645 38.460 -0.791 0.000 1.221 154 Y HN 0.512 nan 8.280 nan 0.000 0.460 155 L N 4.186 125.383 121.223 -0.044 0.000 2.371 155 L HA 0.433 6.137 4.340 2.272 0.000 0.272 155 L C -0.805 175.914 176.870 -0.251 0.000 1.124 155 L CA -0.087 54.386 54.840 -0.611 0.000 0.816 155 L CB 0.120 41.643 42.059 -0.893 0.000 1.129 155 L HN 0.978 nan 8.230 nan 0.000 0.448 156 H N 1.868 120.602 119.070 -0.560 0.000 3.287 156 H HA 0.290 6.209 4.556 2.271 0.000 0.330 156 H C -0.805 174.229 175.328 -0.489 0.000 1.064 156 H CA -0.654 55.201 56.048 -0.320 0.000 1.544 156 H CB -0.638 29.070 29.762 -0.091 0.000 1.918 156 H HN 0.431 nan 8.280 nan 0.000 0.477 157 F N 1.794 121.473 119.950 -0.452 0.000 2.661 157 F HA 0.198 6.090 4.527 2.274 0.000 0.298 157 F C 0.105 175.236 175.800 -1.115 0.000 1.137 157 F CA 0.416 57.955 58.000 -0.768 0.000 1.454 157 F CB -0.115 38.426 39.000 -0.764 0.000 1.103 157 F HN 0.413 nan 8.300 nan 0.000 0.577 158 F N -1.427 118.413 119.950 -0.183 0.000 3.084 158 F HA 0.313 6.201 4.527 2.269 0.000 0.232 158 F C 1.139 177.021 175.800 0.137 0.000 1.511 158 F CA -0.755 57.026 58.000 -0.365 0.000 0.942 158 F CB -0.818 37.864 39.000 -0.529 0.000 1.935 158 F HN -0.407 nan 8.300 nan 0.000 0.403 159 S N 0.553 116.561 115.700 0.513 0.000 2.600 159 S HA 0.131 5.964 4.470 2.272 0.000 0.265 159 S C 0.640 175.242 174.600 0.004 0.000 1.325 159 S CA -0.498 57.925 58.200 0.373 0.000 1.002 159 S CB 0.761 64.159 63.200 0.331 0.000 0.921 159 S HN 0.507 nan 8.310 nan 0.000 0.554 160 K N 0.824 121.060 120.400 -0.273 0.000 2.280 160 K HA -0.042 5.642 4.320 2.272 0.000 0.202 160 K C 1.201 177.704 176.600 -0.162 0.000 1.047 160 K CA 1.173 57.119 56.287 -0.567 0.000 0.942 160 K CB -0.189 32.130 32.500 -0.303 0.000 0.739 160 K HN 0.571 nan 8.250 nan 0.000 0.457 161 K N 0.911 121.270 120.400 -0.068 0.000 2.520 161 K HA 0.052 5.735 4.320 2.272 0.000 0.205 161 K C 0.003 176.570 176.600 -0.055 0.000 1.035 161 K CA 0.172 56.419 56.287 -0.065 0.000 1.188 161 K CB 0.454 32.949 32.500 -0.009 0.000 0.894 161 K HN 0.114 nan 8.250 nan 0.000 0.497 162 Q N 1.445 121.233 119.800 -0.020 0.000 2.928 162 Q HA 0.149 5.852 4.340 2.272 0.000 0.353 162 Q C -2.611 173.438 176.000 0.081 0.000 0.870 162 Q CA -1.799 54.042 55.803 0.063 0.000 0.963 162 Q CB 1.332 30.123 28.738 0.089 0.000 1.419 162 Q HN 0.068 nan 8.270 nan 0.000 0.396 163 P HA -0.051 nan 4.420 nan 0.000 0.264 163 P C -0.542 176.925 177.300 0.279 0.000 1.193 163 P CA 0.143 63.214 63.100 -0.048 0.000 0.763 163 P CB 0.889 32.063 31.700 -0.876 0.000 0.810 164 D N 2.047 122.621 120.400 0.290 0.000 2.414 164 D HA 0.171 6.174 4.640 2.272 0.000 0.242 164 D C 0.375 176.863 176.300 0.313 0.000 1.129 164 D CA 0.234 54.432 54.000 0.331 0.000 0.885 164 D CB 0.238 41.158 40.800 0.199 0.000 1.198 164 D HN 0.249 nan 8.370 nan 0.000 0.437 165 L N 2.357 123.731 121.223 0.250 0.000 2.375 165 L HA 0.217 5.920 4.340 2.272 0.000 0.271 165 L C 0.557 177.473 176.870 0.077 0.000 1.107 165 L CA -0.594 54.246 54.840 0.001 0.000 0.806 165 L CB 0.639 42.682 42.059 -0.026 0.000 1.146 165 L HN 0.341 nan 8.230 nan 0.000 0.447 166 N N 1.534 120.177 118.700 -0.095 0.000 2.482 166 N HA 0.043 6.146 4.740 2.272 0.000 0.242 166 N C 0.132 175.556 175.510 -0.143 0.000 1.100 166 N CA -0.152 52.898 53.050 -0.000 0.000 0.946 166 N CB 0.314 38.821 38.487 0.034 0.000 1.227 166 N HN 0.402 nan 8.380 nan 0.000 0.508 167 W N 1.531 122.773 121.300 -0.097 0.000 2.961 167 W HA 0.099 6.124 4.660 2.275 0.000 0.240 167 W C 1.359 177.722 176.519 -0.259 0.000 1.305 167 W CA 0.051 57.251 57.345 -0.242 0.000 1.465 167 W CB 0.241 29.568 29.460 -0.222 0.000 1.135 167 W HN 0.606 nan 8.180 nan 0.000 0.688 168 E N -0.369 119.879 120.200 0.080 0.000 2.371 168 E HA -0.094 5.620 4.350 2.272 0.000 0.194 168 E C 0.834 177.435 176.600 0.002 0.000 1.012 168 E CA 0.179 56.655 56.400 0.127 0.000 0.860 168 E CB -0.191 29.611 29.700 0.171 0.000 0.811 168 E HN -0.028 nan 8.360 nan 0.000 0.502 169 N N 1.142 119.780 118.700 -0.104 0.000 2.448 169 N HA 0.055 6.158 4.740 2.272 0.000 0.250 169 N C 0.494 175.848 175.510 -0.259 0.000 1.136 169 N CA 0.050 53.015 53.050 -0.142 0.000 0.953 169 N CB 1.072 39.473 38.487 -0.144 0.000 1.251 169 N HN 0.024 nan 8.380 nan 0.000 0.502 170 A N 4.301 127.024 122.820 -0.161 0.000 1.986 170 A HA -0.211 5.472 4.320 2.272 0.000 0.220 170 A C 1.889 179.324 177.584 -0.248 0.000 1.171 170 A CA 1.523 53.457 52.037 -0.172 0.000 0.640 170 A CB -0.444 18.525 19.000 -0.053 0.000 0.811 170 A HN 0.849 nan 8.150 nan 0.000 0.451 171 N N -0.359 118.208 118.700 -0.222 0.000 2.188 171 N HA -0.079 6.024 4.740 2.272 0.000 0.184 171 N C 1.783 177.005 175.510 -0.479 0.000 1.018 171 N CA 0.903 53.808 53.050 -0.241 0.000 0.858 171 N CB -0.159 38.262 38.487 -0.109 0.000 0.989 171 N HN 0.431 nan 8.380 nan 0.000 0.426 172 L N 2.184 123.008 121.223 -0.664 0.000 2.017 172 L HA -0.121 5.582 4.340 2.272 0.000 0.208 172 L C 1.988 178.212 176.870 -1.076 0.000 1.073 172 L CA 1.666 55.832 54.840 -1.124 0.000 0.745 172 L CB -0.584 40.805 42.059 -1.116 0.000 0.894 172 L HN 0.185 nan 8.230 nan 0.000 0.432 173 R N -0.376 119.492 120.500 -1.052 0.000 2.091 173 R HA -0.247 5.457 4.340 2.272 0.000 0.238 173 R C 2.186 177.688 176.300 -1.330 0.000 1.136 173 R CA 1.721 57.030 56.100 -1.319 0.000 0.959 173 R CB -0.423 29.310 30.300 -0.945 0.000 0.856 173 R HN 0.412 nan 8.270 nan 0.000 0.437 174 Q N 1.279 120.643 119.800 -0.726 0.000 2.084 174 Q HA -0.136 5.567 4.340 2.272 0.000 0.202 174 Q C 1.787 177.586 176.000 -0.336 0.000 0.978 174 Q CA 1.614 57.197 55.803 -0.368 0.000 0.844 174 Q CB 0.036 28.682 28.738 -0.152 0.000 0.898 174 Q HN 0.007 nan 8.270 nan 0.000 0.426 175 K N 0.109 120.254 120.400 -0.425 0.000 2.063 175 K HA -0.105 5.578 4.320 2.272 0.000 0.208 175 K C 1.947 178.427 176.600 -0.200 0.000 1.048 175 K CA 0.989 57.109 56.287 -0.279 0.000 0.928 175 K CB -0.389 31.823 32.500 -0.481 0.000 0.713 175 K HN 0.310 nan 8.250 nan 0.000 0.442 176 I N 0.479 120.788 120.570 -0.435 0.000 2.226 176 I HA -0.262 5.271 4.170 2.272 0.000 0.245 176 I C 2.247 178.289 176.117 -0.126 0.000 1.100 176 I CA 1.372 62.468 61.300 -0.340 0.000 1.374 176 I CB -1.184 36.498 38.000 -0.530 0.000 1.057 176 I HN 0.061 nan 8.210 nan 0.000 0.413 177 Y N 1.346 121.603 120.300 -0.071 0.000 2.224 177 Y HA -0.196 5.717 4.550 2.271 0.000 0.289 177 Y C 2.466 178.394 175.900 0.048 0.000 1.146 177 Y CA 0.487 58.587 58.100 0.001 0.000 1.182 177 Y CB -1.295 37.163 38.460 -0.004 0.000 0.983 177 Y HN 0.251 nan 8.280 nan 0.000 0.524 178 D N -0.526 119.974 120.400 0.166 0.000 2.117 178 D HA -0.187 5.816 4.640 2.272 0.000 0.197 178 D C 2.313 178.726 176.300 0.189 0.000 0.987 178 D CA 1.190 55.282 54.000 0.154 0.000 0.829 178 D CB -0.381 40.481 40.800 0.102 0.000 0.961 178 D HN 0.229 nan 8.370 nan 0.000 0.460 179 M N 0.037 119.732 119.600 0.157 0.000 2.175 179 M HA -0.084 5.759 4.480 2.272 0.000 0.264 179 M C 1.932 178.448 176.300 0.360 0.000 1.063 179 M CA 1.096 56.516 55.300 0.200 0.000 1.119 179 M CB -0.320 32.335 32.600 0.092 0.000 1.377 179 M HN -0.016 nan 8.290 nan 0.000 0.415 180 M N 0.268 120.030 119.600 0.270 0.000 2.132 180 M HA -0.201 5.642 4.480 2.272 0.000 0.263 180 M C 1.545 178.134 176.300 0.482 0.000 1.065 180 M CA 1.393 56.903 55.300 0.351 0.000 1.122 180 M CB -0.661 32.020 32.600 0.136 0.000 1.365 180 M HN 0.281 nan 8.290 nan 0.000 0.411 181 N N 0.050 118.950 118.700 0.333 0.000 2.381 181 N HA -0.121 5.983 4.740 2.272 0.000 0.182 181 N C 1.483 177.120 175.510 0.213 0.000 1.025 181 N CA 0.996 54.194 53.050 0.247 0.000 0.888 181 N CB -0.278 38.324 38.487 0.191 0.000 0.965 181 N HN 0.314 nan 8.380 nan 0.000 0.438 182 F N -0.100 119.907 119.950 0.096 0.000 2.102 182 F HA -0.120 5.769 4.527 2.271 0.000 0.298 182 F C 1.830 177.558 175.800 -0.119 0.000 1.105 182 F CA 1.333 59.296 58.000 -0.061 0.000 1.239 182 F CB -0.417 38.488 39.000 -0.160 0.000 0.991 182 F HN -0.033 nan 8.300 nan 0.000 0.474 183 W N 0.510 121.929 121.300 0.199 0.000 2.418 183 W HA -0.005 6.021 4.660 2.276 0.000 0.292 183 W C 2.357 178.851 176.519 -0.042 0.000 1.213 183 W CA 0.942 58.335 57.345 0.079 0.000 1.283 183 W CB -0.352 29.331 29.460 0.371 0.000 1.119 183 W HN -0.021 nan 8.180 nan 0.000 0.542 184 I N 0.374 121.076 120.570 0.220 0.000 2.226 184 I HA -0.309 5.224 4.170 2.272 0.000 0.245 184 I C 1.636 177.709 176.117 -0.073 0.000 1.100 184 I CA 1.386 62.687 61.300 0.002 0.000 1.374 184 I CB -0.511 37.452 38.000 -0.062 0.000 1.057 184 I HN -0.090 nan 8.210 nan 0.000 0.413 185 D N 0.914 121.265 120.400 -0.080 0.000 2.310 185 D HA -0.129 5.874 4.640 2.272 0.000 0.212 185 D C 1.853 178.066 176.300 -0.145 0.000 0.965 185 D CA 0.946 54.887 54.000 -0.098 0.000 0.879 185 D CB -0.122 40.614 40.800 -0.106 0.000 0.921 185 D HN 0.383 nan 8.370 nan 0.000 0.510 186 K N -0.429 119.857 120.400 -0.190 0.000 2.459 186 K HA 0.151 5.835 4.320 2.272 0.000 0.193 186 K C 1.066 177.624 176.600 -0.069 0.000 1.030 186 K CA 0.493 56.677 56.287 -0.170 0.000 1.026 186 K CB 0.629 32.997 32.500 -0.220 0.000 0.809 186 K HN 0.108 nan 8.250 nan 0.000 0.504 187 G N 2.512 111.278 108.800 -0.056 0.000 2.131 187 G HA2 -0.205 5.118 3.960 2.272 0.000 0.201 187 G HA3 -0.205 5.118 3.960 2.272 0.000 0.201 187 G C 0.239 175.101 174.900 -0.063 0.000 1.000 187 G CA 0.038 45.107 45.100 -0.052 0.000 0.680 187 G HN 0.370 nan 8.290 nan 0.000 0.514 188 I N -1.763 118.769 120.570 -0.064 0.000 3.060 188 I HA 0.630 6.164 4.170 2.272 0.000 0.285 188 I C 1.361 177.386 176.117 -0.153 0.000 1.190 188 I CA 0.130 61.362 61.300 -0.114 0.000 1.363 188 I CB 0.825 38.717 38.000 -0.180 0.000 1.396 188 I HN 0.043 nan 8.210 nan 0.000 0.607 189 G N 1.618 110.328 108.800 -0.151 0.000 3.088 189 G HA2 0.583 5.906 3.960 2.272 0.000 0.217 189 G HA3 0.583 5.906 3.960 2.272 0.000 0.217 189 G C 0.384 175.270 174.900 -0.023 0.000 1.159 189 G CA 0.281 45.325 45.100 -0.092 0.000 0.760 189 G HN 1.266 nan 8.290 nan 0.000 0.550 190 G N -1.033 107.620 108.800 -0.244 0.000 2.333 190 G HA2 0.407 5.731 3.960 2.272 0.000 0.288 190 G HA3 0.407 5.731 3.960 2.272 0.000 0.288 190 G C -2.033 172.511 174.900 -0.593 0.000 1.286 190 G CA -0.971 43.919 45.100 -0.349 0.000 0.865 190 G HN 0.082 nan 8.290 nan 0.000 0.506 191 F N 0.115 119.928 119.950 -0.229 0.000 2.578 191 F HA 0.756 6.645 4.527 2.270 0.000 0.311 191 F C 0.181 175.776 175.800 -0.342 0.000 1.094 191 F CA -0.944 56.912 58.000 -0.240 0.000 0.923 191 F CB 2.460 41.309 39.000 -0.252 0.000 1.230 191 F HN 0.338 nan 8.300 nan 0.000 0.450 192 R N 4.058 124.486 120.500 -0.121 0.000 2.246 192 R HA 0.481 6.184 4.340 2.272 0.000 0.332 192 R C -1.254 174.911 176.300 -0.225 0.000 0.974 192 R CA -0.448 55.405 56.100 -0.411 0.000 0.837 192 R CB 0.872 30.657 30.300 -0.858 0.000 1.145 192 R HN 0.776 nan 8.270 nan 0.000 0.467 193 M N 3.515 122.955 119.600 -0.267 0.000 2.111 193 M HA 0.131 5.974 4.480 2.272 0.000 0.351 193 M C -0.127 176.105 176.300 -0.114 0.000 1.214 193 M CA -0.615 54.576 55.300 -0.182 0.000 1.120 193 M CB 0.733 33.194 32.600 -0.231 0.000 1.443 193 M HN 0.371 nan 8.290 nan 0.000 0.429 194 D N 3.039 123.434 120.400 -0.009 0.000 2.531 194 D HA 0.091 6.095 4.640 2.272 0.000 0.239 194 D C 0.796 177.101 176.300 0.008 0.000 1.144 194 D CA 0.435 54.471 54.000 0.060 0.000 0.869 194 D CB 0.714 41.603 40.800 0.147 0.000 1.160 194 D HN 0.607 nan 8.370 nan 0.000 0.484 195 V N 2.316 122.261 119.914 0.052 0.000 5.114 195 V HA -0.314 5.169 4.120 2.272 0.000 0.239 195 V C 1.265 177.350 176.094 -0.015 0.000 0.680 195 V CA 0.738 63.080 62.300 0.070 0.000 0.660 195 V CB -2.204 29.694 31.823 0.126 0.000 0.454 195 V HN 0.645 nan 8.190 nan 0.000 0.752 196 I N 2.353 122.873 120.570 -0.084 0.000 2.567 196 I HA -0.100 5.434 4.170 2.272 0.000 0.257 196 I C 2.028 178.052 176.117 -0.154 0.000 1.184 196 I CA 2.029 63.227 61.300 -0.170 0.000 1.451 196 I CB -0.191 37.677 38.000 -0.220 0.000 1.089 196 I HN 0.887 nan 8.210 nan 0.000 0.441 197 D N -0.818 119.537 120.400 -0.075 0.000 2.352 197 D HA -0.153 5.851 4.640 2.272 0.000 0.232 197 D C 1.633 177.906 176.300 -0.046 0.000 1.055 197 D CA 0.744 54.739 54.000 -0.007 0.000 0.891 197 D CB -0.542 40.327 40.800 0.115 0.000 0.897 197 D HN 0.385 nan 8.370 nan 0.000 0.529 198 M N -0.041 119.508 119.600 -0.086 0.000 2.414 198 M HA 0.227 6.071 4.480 2.272 0.000 0.251 198 M C 1.826 178.065 176.300 -0.101 0.000 1.116 198 M CA 0.050 55.289 55.300 -0.101 0.000 1.056 198 M CB 0.224 32.769 32.600 -0.092 0.000 1.388 198 M HN 0.065 nan 8.290 nan 0.000 0.487 199 I N -2.182 118.252 120.570 -0.226 0.000 3.083 199 I HA 0.044 5.578 4.170 2.272 0.000 0.273 199 I C 1.449 177.569 176.117 0.005 0.000 1.297 199 I CA 0.969 62.038 61.300 -0.385 0.000 1.452 199 I CB -0.694 36.630 38.000 -1.126 0.000 1.078 199 I HN 0.166 nan 8.210 nan 0.000 0.484 200 G N 2.482 111.297 108.800 0.024 0.000 3.284 200 G HA2 0.095 5.418 3.960 2.272 0.000 0.236 200 G HA3 0.095 5.418 3.960 2.272 0.000 0.236 200 G C 0.497 175.452 174.900 0.091 0.000 1.158 200 G CA -0.513 44.633 45.100 0.077 0.000 0.774 200 G HN 0.563 nan 8.290 nan 0.000 0.545 201 K N 0.252 120.716 120.400 0.106 0.000 2.485 201 K HA 0.224 5.908 4.320 2.272 0.000 0.277 201 K C -0.653 176.050 176.600 0.172 0.000 0.990 201 K CA 0.222 56.583 56.287 0.124 0.000 0.994 201 K CB 0.938 33.542 32.500 0.175 0.000 0.906 201 K HN 0.044 nan 8.250 nan 0.000 0.488 202 I N 3.845 124.508 120.570 0.156 0.000 2.796 202 I HA 0.120 5.653 4.170 2.272 0.000 0.279 202 I C -2.019 174.200 176.117 0.170 0.000 1.289 202 I CA -2.270 59.128 61.300 0.163 0.000 1.021 202 I CB 1.685 39.765 38.000 0.134 0.000 1.414 202 I HN 0.443 nan 8.210 nan 0.000 0.562 203 P HA -0.295 nan 4.420 nan 0.000 0.217 203 P C 1.658 179.052 177.300 0.157 0.000 1.158 203 P CA 1.737 64.945 63.100 0.180 0.000 0.887 203 P CB 0.339 32.164 31.700 0.208 0.000 0.792 204 A N -0.919 122.012 122.820 0.184 0.000 2.019 204 A HA -0.220 5.463 4.320 2.272 0.000 0.219 204 A C 1.922 179.620 177.584 0.191 0.000 1.164 204 A CA 1.497 53.628 52.037 0.156 0.000 0.644 204 A CB -0.997 18.086 19.000 0.138 0.000 0.805 204 A HN 0.294 nan 8.150 nan 0.000 0.449 205 Q N -2.036 117.880 119.800 0.193 0.000 2.220 205 Q HA 0.159 5.862 4.340 2.272 0.000 0.205 205 Q C -0.593 175.594 176.000 0.312 0.000 0.865 205 Q CA -0.141 55.797 55.803 0.225 0.000 0.960 205 Q CB 0.254 29.080 28.738 0.147 0.000 1.097 205 Q HN 0.785 nan 8.270 nan 0.000 0.493 206 H N -1.068 118.072 119.070 0.117 0.000 2.899 206 H HA -0.170 5.748 4.556 2.271 0.000 0.282 206 H C -0.747 174.633 175.328 0.086 0.000 1.198 206 H CA 0.703 56.817 56.048 0.111 0.000 1.140 206 H CB -1.837 27.973 29.762 0.080 0.000 1.317 206 H HN 0.286 nan 8.280 nan 0.000 0.375 207 I N 0.518 121.185 120.570 0.161 0.000 2.304 207 I HA 0.141 5.674 4.170 2.272 0.000 0.291 207 I C 1.052 177.204 176.117 0.058 0.000 1.018 207 I CA -0.409 60.950 61.300 0.098 0.000 1.260 207 I CB 1.159 39.212 38.000 0.089 0.000 1.390 207 I HN -0.007 nan 8.210 nan 0.000 0.475 208 V N 3.864 123.760 119.914 -0.029 0.000 3.355 208 V HA 0.131 5.614 4.120 2.272 0.000 0.210 208 V C 0.869 176.866 176.094 -0.163 0.000 1.157 208 V CA 0.259 62.442 62.300 -0.196 0.000 1.336 208 V CB 0.098 31.672 31.823 -0.416 0.000 1.317 208 V HN 0.627 nan 8.190 nan 0.000 0.503 209 S N 0.178 115.793 115.700 -0.142 0.000 2.632 209 S HA 0.329 6.162 4.470 2.272 0.000 0.271 209 S C 0.235 174.827 174.600 -0.013 0.000 1.260 209 S CA -0.084 58.075 58.200 -0.068 0.000 1.010 209 S CB 0.348 63.529 63.200 -0.031 0.000 0.965 209 S HN 0.657 nan 8.310 nan 0.000 0.534 210 N N -0.022 118.681 118.700 0.006 0.000 2.758 210 N HA -0.141 5.962 4.740 2.272 0.000 0.248 210 N C 0.188 175.694 175.510 -0.006 0.000 1.076 210 N CA 0.200 53.257 53.050 0.012 0.000 0.696 210 N CB -1.123 37.394 38.487 0.050 0.000 0.979 210 N HN 0.715 nan 8.380 nan 0.000 0.550 211 G N 0.747 109.531 108.800 -0.026 0.000 2.636 211 G HA2 0.236 5.559 3.960 2.272 0.000 0.246 211 G HA3 0.236 5.559 3.960 2.272 0.000 0.246 211 G C -0.417 174.461 174.900 -0.036 0.000 1.216 211 G CA -0.736 44.356 45.100 -0.014 0.000 0.854 211 G HN 0.004 nan 8.290 nan 0.000 0.572 212 P HA -0.084 nan 4.420 nan 0.000 0.219 212 P C 0.899 178.141 177.300 -0.096 0.000 1.146 212 P CA 1.284 64.364 63.100 -0.032 0.000 0.808 212 P CB 0.322 32.016 31.700 -0.009 0.000 0.779 213 K N -1.091 119.187 120.400 -0.202 0.000 2.372 213 K HA 0.111 5.794 4.320 2.272 0.000 0.200 213 K C 1.713 177.933 176.600 -0.634 0.000 1.022 213 K CA -0.349 55.663 56.287 -0.459 0.000 1.125 213 K CB -0.117 31.971 32.500 -0.687 0.000 0.855 213 K HN -0.016 nan 8.250 nan 0.000 0.524 214 L N 1.359 122.380 121.223 -0.338 0.000 1.971 214 L HA -0.241 5.462 4.340 2.272 0.000 0.215 214 L C 1.981 178.699 176.870 -0.252 0.000 1.072 214 L CA 2.077 56.748 54.840 -0.282 0.000 0.758 214 L CB -0.530 41.331 42.059 -0.330 0.000 0.889 214 L HN 0.317 nan 8.230 nan 0.000 0.433 215 H N -0.500 118.541 119.070 -0.050 0.000 2.423 215 H HA 0.046 5.965 4.556 2.271 0.000 0.297 215 H C 2.114 177.455 175.328 0.021 0.000 1.075 215 H CA 1.217 57.266 56.048 0.002 0.000 1.342 215 H CB -0.313 29.419 29.762 -0.049 0.000 1.395 215 H HN 0.564 nan 8.280 nan 0.000 0.530 216 A N 0.933 123.776 122.820 0.037 0.000 1.930 216 A HA -0.165 5.518 4.320 2.272 0.000 0.217 216 A C 1.913 179.607 177.584 0.182 0.000 1.175 216 A CA 1.018 53.086 52.037 0.051 0.000 0.627 216 A CB -0.663 18.311 19.000 -0.043 0.000 0.815 216 A HN 0.244 nan 8.150 nan 0.000 0.443 217 Y N 0.140 120.517 120.300 0.128 0.000 2.200 217 Y HA -0.069 5.843 4.550 2.271 0.000 0.290 217 Y C 2.202 178.206 175.900 0.173 0.000 1.137 217 Y CA 0.552 58.769 58.100 0.194 0.000 1.163 217 Y CB -0.954 37.618 38.460 0.187 0.000 0.988 217 Y HN 0.180 nan 8.280 nan 0.000 0.518 218 L N -0.257 121.128 121.223 0.271 0.000 2.083 218 L HA -0.236 5.467 4.340 2.272 0.000 0.209 218 L C 2.286 179.261 176.870 0.174 0.000 1.083 218 L CA 1.474 56.447 54.840 0.223 0.000 0.752 218 L CB -0.502 41.695 42.059 0.230 0.000 0.899 218 L HN 0.155 nan 8.230 nan 0.000 0.433 219 K N -0.095 120.401 120.400 0.159 0.000 2.057 219 K HA -0.229 5.454 4.320 2.272 0.000 0.207 219 K C 2.033 178.640 176.600 0.011 0.000 1.049 219 K CA 1.446 57.788 56.287 0.092 0.000 0.931 219 K CB -0.112 32.447 32.500 0.097 0.000 0.714 219 K HN 0.311 nan 8.250 nan 0.000 0.440 220 E N 1.271 121.509 120.200 0.063 0.000 2.051 220 E HA -0.227 5.487 4.350 2.272 0.000 0.192 220 E C 2.117 178.545 176.600 -0.287 0.000 0.991 220 E CA 1.048 57.441 56.400 -0.011 0.000 0.799 220 E CB -0.016 29.789 29.700 0.176 0.000 0.748 220 E HN 0.224 nan 8.360 nan 0.000 0.449 221 M N 1.170 120.629 119.600 -0.236 0.000 2.065 221 M HA -0.231 5.612 4.480 2.272 0.000 0.259 221 M C 2.291 178.253 176.300 -0.562 0.000 1.069 221 M CA 1.986 56.984 55.300 -0.503 0.000 1.110 221 M CB -0.409 32.270 32.600 0.132 0.000 1.328 221 M HN 0.109 nan 8.290 nan 0.000 0.405 222 N N 0.714 119.094 118.700 -0.534 0.000 2.036 222 N HA -0.181 5.922 4.740 2.272 0.000 0.195 222 N C 1.601 176.761 175.510 -0.584 0.000 1.037 222 N CA 2.286 54.755 53.050 -0.969 0.000 0.855 222 N CB -0.324 37.881 38.487 -0.469 0.000 1.033 222 N HN 0.503 nan 8.380 nan 0.000 0.423 223 A N 0.383 123.003 122.820 -0.334 0.000 1.972 223 A HA 0.111 5.795 4.320 2.272 0.000 0.219 223 A C 2.260 179.716 177.584 -0.213 0.000 1.169 223 A CA 1.855 53.763 52.037 -0.216 0.000 0.635 223 A CB -0.718 18.193 19.000 -0.148 0.000 0.810 223 A HN 0.517 nan 8.150 nan 0.000 0.446 224 A N -0.978 121.645 122.820 -0.327 0.000 2.178 224 A HA 0.331 6.015 4.320 2.272 0.000 0.211 224 A C 1.832 179.319 177.584 -0.162 0.000 1.157 224 A CA 1.589 53.462 52.037 -0.272 0.000 0.780 224 A CB -0.238 18.468 19.000 -0.490 0.000 0.828 224 A HN 0.861 nan 8.150 nan 0.000 0.476 225 S N -1.250 114.336 115.700 -0.191 0.000 4.167 225 S HA 0.196 6.029 4.470 2.272 0.000 0.168 225 S C 1.331 176.003 174.600 0.120 0.000 1.032 225 S CA 0.559 58.769 58.200 0.016 0.000 1.146 225 S CB -1.032 62.243 63.200 0.125 0.000 1.888 225 S HN 0.682 nan 8.310 nan 0.000 0.844 226 F N 2.786 122.847 119.950 0.184 0.000 2.333 226 F HA 0.360 6.252 4.527 2.275 0.000 0.300 226 F C 2.261 178.214 175.800 0.255 0.000 1.083 226 F CA 0.629 58.763 58.000 0.223 0.000 1.395 226 F CB -1.254 37.888 39.000 0.235 0.000 1.056 226 F HN 0.466 nan 8.300 nan 0.000 0.529 227 G N 0.838 109.504 108.800 -0.223 0.000 2.529 227 G HA2 -0.316 5.008 3.960 2.272 0.000 0.219 227 G HA3 -0.316 5.008 3.960 2.272 0.000 0.219 227 G C 1.469 176.447 174.900 0.131 0.000 1.177 227 G CA 1.104 46.179 45.100 -0.041 0.000 0.773 227 G HN 0.561 nan 8.290 nan 0.000 0.573 228 Q N -0.087 119.777 119.800 0.107 0.000 2.364 228 Q HA -0.033 5.671 4.340 2.272 0.000 0.209 228 Q C 0.344 176.296 176.000 -0.080 0.000 0.977 228 Q CA 0.565 56.367 55.803 -0.002 0.000 0.885 228 Q CB -0.027 28.650 28.738 -0.103 0.000 0.941 228 Q HN 0.666 nan 8.270 nan 0.000 0.464 229 H N -0.530 118.630 119.070 0.150 0.000 2.570 229 H HA 0.210 6.129 4.556 2.272 0.000 0.342 229 H C -0.764 174.699 175.328 0.225 0.000 1.245 229 H CA -0.982 55.169 56.048 0.173 0.000 1.318 229 H CB 0.750 30.615 29.762 0.172 0.000 1.694 229 H HN -0.141 nan 8.280 nan 0.000 0.592 230 D N 1.047 121.673 120.400 0.377 0.000 2.622 230 D HA 0.217 6.220 4.640 2.272 0.000 0.262 230 D C -0.998 175.622 176.300 0.534 0.000 1.189 230 D CA -0.168 54.084 54.000 0.421 0.000 0.985 230 D CB -0.595 40.465 40.800 0.433 0.000 0.994 230 D HN 0.295 nan 8.370 nan 0.000 0.513 231 L N 0.678 122.145 121.223 0.405 0.000 2.313 231 L HA 0.519 6.223 4.340 2.272 0.000 0.268 231 L C -0.092 176.819 176.870 0.069 0.000 1.010 231 L CA -1.373 53.660 54.840 0.322 0.000 0.814 231 L CB 1.905 44.049 42.059 0.143 0.000 1.304 231 L HN 0.104 nan 8.230 nan 0.000 0.441 232 L N 1.503 122.684 121.223 -0.070 0.000 2.272 232 L HA 0.468 6.172 4.340 2.272 0.000 0.289 232 L C -0.524 176.042 176.870 -0.507 0.000 1.032 232 L CA -0.159 54.313 54.840 -0.614 0.000 0.810 232 L CB 1.295 42.987 42.059 -0.611 0.000 1.205 232 L HN 0.738 nan 8.230 nan 0.000 0.422 233 T N 2.094 116.266 114.554 -0.637 0.000 2.792 233 T HA 0.535 6.248 4.350 2.272 0.000 0.280 233 T C -0.671 173.676 174.700 -0.589 0.000 0.990 233 T CA -0.715 61.033 62.100 -0.587 0.000 0.960 233 T CB 1.838 70.228 68.868 -0.795 0.000 0.939 233 T HN 0.348 nan 8.240 nan 0.000 0.439 234 V N 2.575 122.139 119.914 -0.583 0.000 2.577 234 V HA 0.840 6.323 4.120 2.272 0.000 0.303 234 V C 0.125 175.765 176.094 -0.756 0.000 1.042 234 V CA -0.201 61.650 62.300 -0.749 0.000 0.872 234 V CB 1.450 32.690 31.823 -0.972 0.000 0.998 234 V HN 1.283 nan 8.190 nan 0.000 0.423 235 G N 3.840 112.220 108.800 -0.701 0.000 2.389 235 G HA2 0.498 5.822 3.960 2.272 0.000 0.317 235 G HA3 0.498 5.822 3.960 2.272 0.000 0.317 235 G C -0.576 174.051 174.900 -0.455 0.000 1.137 235 G CA -0.491 44.284 45.100 -0.542 0.000 0.870 235 G HN 0.897 nan 8.290 nan 0.000 0.496 236 E N 0.881 120.972 120.200 -0.182 0.000 1.996 236 E HA 0.291 6.004 4.350 2.272 0.000 0.280 236 E C -0.312 176.349 176.600 0.101 0.000 1.092 236 E CA -0.458 56.014 56.400 0.120 0.000 0.862 236 E CB 0.205 30.035 29.700 0.216 0.000 1.066 236 E HN 0.380 nan 8.360 nan 0.000 0.396 237 T N 1.706 116.341 114.554 0.135 0.000 3.060 237 T HA 0.208 5.921 4.350 2.272 0.000 0.367 237 T C 0.244 175.113 174.700 0.283 0.000 1.229 237 T CA -0.792 61.393 62.100 0.142 0.000 1.104 237 T CB -0.035 68.835 68.868 0.004 0.000 1.083 237 T HN 0.516 nan 8.240 nan 0.000 0.524 238 W N 2.840 124.196 121.300 0.093 0.000 2.421 238 W HA 0.220 6.253 4.660 2.288 0.000 0.270 238 W C 2.069 178.675 176.519 0.145 0.000 1.233 238 W CA 0.924 58.298 57.345 0.047 0.000 1.226 238 W CB -0.022 29.296 29.460 -0.237 0.000 1.121 238 W HN 0.790 nan 8.180 nan 0.000 0.579 239 G N -0.562 108.430 108.800 0.321 0.000 3.448 239 G HA2 0.406 5.729 3.960 2.272 0.000 0.261 239 G HA3 0.406 5.729 3.960 2.272 0.000 0.261 239 G C 0.012 175.078 174.900 0.276 0.000 1.173 239 G CA -0.041 45.211 45.100 0.252 0.000 0.835 239 G HN 0.146 nan 8.290 nan 0.000 0.534 240 A N 0.917 123.943 122.820 0.343 0.000 2.363 240 A HA 0.691 6.374 4.320 2.272 0.000 0.270 240 A C 0.686 178.560 177.584 0.483 0.000 1.121 240 A CA 0.084 52.370 52.037 0.416 0.000 0.800 240 A CB 0.466 19.739 19.000 0.455 0.000 1.052 240 A HN 0.474 nan 8.150 nan 0.000 0.493 241 T N -0.080 114.693 114.554 0.365 0.000 2.940 241 T HA 0.622 6.335 4.350 2.272 0.000 0.288 241 T C -2.296 172.326 174.700 -0.129 0.000 1.045 241 T CA -1.826 60.388 62.100 0.190 0.000 1.018 241 T CB 1.489 70.385 68.868 0.047 0.000 1.151 241 T HN 0.199 nan 8.240 nan 0.000 0.529 242 P HA -0.102 nan 4.420 nan 0.000 0.216 242 P C 1.598 178.697 177.300 -0.336 0.000 1.153 242 P CA 0.980 63.502 63.100 -0.964 0.000 0.858 242 P CB 0.111 31.200 31.700 -1.018 0.000 0.789 243 E N -0.574 119.486 120.200 -0.233 0.000 2.077 243 E HA -0.143 5.570 4.350 2.272 0.000 0.193 243 E C 2.078 178.615 176.600 -0.104 0.000 0.989 243 E CA 1.094 57.410 56.400 -0.140 0.000 0.800 243 E CB -0.709 28.922 29.700 -0.114 0.000 0.746 243 E HN 0.328 nan 8.360 nan 0.000 0.452 244 I N 0.739 121.274 120.570 -0.059 0.000 2.315 244 I HA -0.207 5.326 4.170 2.272 0.000 0.248 244 I C 2.425 178.518 176.117 -0.041 0.000 1.117 244 I CA 0.874 62.128 61.300 -0.078 0.000 1.404 244 I CB -0.319 37.706 38.000 0.042 0.000 1.071 244 I HN -0.023 nan 8.210 nan 0.000 0.419 245 A N 0.979 123.910 122.820 0.185 0.000 1.969 245 A HA -0.186 5.497 4.320 2.272 0.000 0.218 245 A C 2.294 179.998 177.584 0.199 0.000 1.169 245 A CA 1.379 53.635 52.037 0.365 0.000 0.635 245 A CB -0.361 18.939 19.000 0.500 0.000 0.810 245 A HN 0.327 nan 8.150 nan 0.000 0.445 246 K N -0.874 119.559 120.400 0.056 0.000 2.057 246 K HA -0.196 5.487 4.320 2.272 0.000 0.207 246 K C 2.310 178.905 176.600 -0.008 0.000 1.049 246 K CA 1.548 57.849 56.287 0.023 0.000 0.931 246 K CB -0.108 32.372 32.500 -0.034 0.000 0.714 246 K HN 0.478 nan 8.250 nan 0.000 0.440 247 Q N 0.294 120.023 119.800 -0.118 0.000 2.119 247 Q HA -0.156 5.548 4.340 2.272 0.000 0.201 247 Q C 1.589 177.529 176.000 -0.100 0.000 0.972 247 Q CA 1.678 57.336 55.803 -0.241 0.000 0.847 247 Q CB -0.178 28.210 28.738 -0.583 0.000 0.903 247 Q HN 0.331 nan 8.270 nan 0.000 0.433 248 Y N -0.269 120.069 120.300 0.064 0.000 2.184 248 Y HA -0.066 5.848 4.550 2.272 0.000 0.290 248 Y C 2.623 178.563 175.900 0.067 0.000 1.129 248 Y CA 1.513 59.679 58.100 0.109 0.000 1.144 248 Y CB -0.581 37.941 38.460 0.102 0.000 0.995 248 Y HN 0.315 nan 8.280 nan 0.000 0.513 249 S N -1.030 114.817 115.700 0.245 0.000 2.503 249 S HA 0.021 5.854 4.470 2.272 0.000 0.217 249 S C 0.750 175.447 174.600 0.160 0.000 0.999 249 S CA -0.239 58.070 58.200 0.181 0.000 0.914 249 S CB -0.446 62.881 63.200 0.212 0.000 0.782 249 S HN 0.253 nan 8.310 nan 0.000 0.520 250 N N 3.553 122.325 118.700 0.120 0.000 2.452 250 N HA 0.163 6.266 4.740 2.272 0.000 0.266 250 N C -2.029 173.512 175.510 0.052 0.000 1.209 250 N CA -1.511 51.592 53.050 0.089 0.000 0.929 250 N CB 1.182 39.698 38.487 0.049 0.000 1.063 250 N HN -0.002 nan 8.380 nan 0.000 0.472 251 P HA -0.167 nan 4.420 nan 0.000 0.218 251 P C 1.390 178.570 177.300 -0.200 0.000 1.146 251 P CA 0.610 63.685 63.100 -0.043 0.000 0.813 251 P CB 0.340 32.051 31.700 0.019 0.000 0.778 252 V N -0.247 119.618 119.914 -0.082 0.000 2.913 252 V HA -0.143 5.340 4.120 2.272 0.000 0.260 252 V C 1.362 177.482 176.094 0.044 0.000 1.098 252 V CA 1.773 64.052 62.300 -0.036 0.000 1.121 252 V CB -0.946 30.895 31.823 0.030 0.000 0.714 252 V HN 0.129 nan 8.190 nan 0.000 0.487 253 N N -0.423 118.288 118.700 0.019 0.000 2.336 253 N HA 0.010 6.113 4.740 2.272 0.000 0.189 253 N C 0.202 175.826 175.510 0.190 0.000 1.113 253 N CA 0.363 53.476 53.050 0.105 0.000 0.858 253 N CB -0.233 38.284 38.487 0.050 0.000 0.970 253 N HN 0.678 nan 8.380 nan 0.000 0.471 254 H N -0.245 118.873 119.070 0.081 0.000 2.592 254 H HA -0.160 5.760 4.556 2.273 0.000 0.323 254 H C 0.545 175.937 175.328 0.107 0.000 1.117 254 H CA 0.927 57.025 56.048 0.082 0.000 1.120 254 H CB -1.310 28.476 29.762 0.040 0.000 1.561 254 H HN 0.438 nan 8.280 nan 0.000 0.409 255 E N -0.579 119.745 120.200 0.207 0.000 3.130 255 E HA 0.466 6.179 4.350 2.272 0.000 0.264 255 E C 0.313 177.108 176.600 0.326 0.000 1.006 255 E CA -0.476 56.087 56.400 0.273 0.000 0.973 255 E CB 0.845 30.723 29.700 0.297 0.000 3.001 255 E HN 0.139 nan 8.360 nan 0.000 0.586 256 L N 0.128 121.474 121.223 0.204 0.000 2.298 256 L HA 0.363 6.066 4.340 2.272 0.000 0.268 256 L C 0.943 177.772 176.870 -0.069 0.000 1.010 256 L CA -0.482 54.374 54.840 0.027 0.000 0.812 256 L CB 1.658 43.651 42.059 -0.110 0.000 1.331 256 L HN 0.208 nan 8.230 nan 0.000 0.450 257 S N 0.275 115.795 115.700 -0.300 0.000 2.388 257 S HA 0.163 5.997 4.470 2.272 0.000 0.223 257 S C 0.274 174.702 174.600 -0.287 0.000 1.034 257 S CA 0.829 58.738 58.200 -0.486 0.000 0.963 257 S CB 0.132 62.599 63.200 -1.222 0.000 0.827 257 S HN 0.645 nan 8.310 nan 0.000 0.481 258 M N -0.639 118.775 119.600 -0.310 0.000 3.472 258 M HA 0.641 6.484 4.480 2.272 0.000 0.293 258 M C -1.887 174.186 176.300 -0.379 0.000 1.316 258 M CA -1.124 54.059 55.300 -0.195 0.000 0.857 258 M CB 1.929 34.453 32.600 -0.126 0.000 1.708 258 M HN -0.043 nan 8.290 nan 0.000 0.505 259 V N -1.778 117.905 119.914 -0.385 0.000 3.188 259 V HA 0.739 6.222 4.120 2.272 0.000 0.305 259 V C -1.675 174.083 176.094 -0.559 0.000 1.232 259 V CA -0.790 61.179 62.300 -0.550 0.000 1.043 259 V CB 2.234 33.811 31.823 -0.410 0.000 1.068 259 V HN 0.789 nan 8.190 nan 0.000 0.439 260 F N 2.578 122.253 119.950 -0.459 0.000 2.411 260 F HA 0.740 6.641 4.527 2.290 0.000 0.350 260 F C 0.402 175.873 175.800 -0.548 0.000 1.114 260 F CA -0.380 57.237 58.000 -0.639 0.000 1.135 260 F CB 1.444 39.865 39.000 -0.964 0.000 1.120 260 F HN 0.790 nan 8.300 nan 0.000 0.495 261 Q N 1.365 120.916 119.800 -0.414 0.000 2.274 261 Q HA 0.581 6.284 4.340 2.272 0.000 0.260 261 Q C -1.290 174.403 176.000 -0.510 0.000 0.974 261 Q CA -0.365 55.190 55.803 -0.414 0.000 0.876 261 Q CB 1.138 29.295 28.738 -0.968 0.000 1.297 261 Q HN 0.497 nan 8.270 nan 0.000 0.446 262 F N 0.372 120.211 119.950 -0.184 0.000 2.855 262 F HA 0.309 6.198 4.527 2.270 0.000 0.317 262 F C 1.290 177.040 175.800 -0.082 0.000 1.169 262 F CA -0.534 57.309 58.000 -0.262 0.000 1.299 262 F CB 0.431 38.989 39.000 -0.737 0.000 0.962 262 F HN 0.841 nan 8.300 nan 0.000 0.506 263 E N 0.524 120.819 120.200 0.159 0.000 2.072 263 E HA -0.207 5.506 4.350 2.272 0.000 0.190 263 E C 2.306 178.997 176.600 0.152 0.000 0.982 263 E CA 1.520 58.047 56.400 0.211 0.000 0.803 263 E CB -0.044 29.857 29.700 0.334 0.000 0.755 263 E HN 0.551 nan 8.360 nan 0.000 0.453 264 H N 0.425 119.454 119.070 -0.068 0.000 2.423 264 H HA -0.083 5.784 4.556 2.185 0.000 0.297 264 H C 1.974 177.401 175.328 0.165 0.000 1.075 264 H CA 0.880 56.876 56.048 -0.088 0.000 1.342 264 H CB -0.426 29.175 29.762 -0.267 0.000 1.395 264 H HN 0.209 nan 8.280 nan 0.000 0.530 265 I N 1.818 122.152 120.570 -0.393 0.000 2.614 265 I HA -0.078 5.455 4.170 2.272 0.000 0.258 265 I C 2.700 178.829 176.117 0.020 0.000 1.189 265 I CA 1.069 62.271 61.300 -0.162 0.000 1.462 265 I CB -1.584 36.301 38.000 -0.192 0.000 1.092 265 I HN 0.405 nan 8.210 nan 0.000 0.442 266 G N 0.883 109.693 108.800 0.016 0.000 2.470 266 G HA2 -0.158 5.165 3.960 2.272 0.000 0.220 266 G HA3 -0.158 5.165 3.960 2.272 0.000 0.220 266 G C 1.690 176.391 174.900 -0.331 0.000 1.121 266 G CA 0.088 45.105 45.100 -0.139 0.000 0.766 266 G HN 0.368 nan 8.290 nan 0.000 0.553 267 L N -0.018 121.182 121.223 -0.038 0.000 2.551 267 L HA -0.004 5.699 4.340 2.272 0.000 0.228 267 L C 2.577 179.521 176.870 0.124 0.000 1.153 267 L CA 0.412 55.273 54.840 0.035 0.000 0.851 267 L CB -0.170 41.941 42.059 0.088 0.000 0.959 267 L HN 0.322 nan 8.230 nan 0.000 0.451 268 Q N -0.342 119.502 119.800 0.074 0.000 2.444 268 Q HA -0.020 5.684 4.340 2.272 0.000 0.206 268 Q C -0.313 175.759 176.000 0.120 0.000 0.948 268 Q CA 0.230 56.095 55.803 0.104 0.000 0.946 268 Q CB 0.137 28.857 28.738 -0.030 0.000 1.027 268 Q HN 0.657 nan 8.270 nan 0.000 0.513 269 H N -2.924 116.219 119.070 0.122 0.000 3.037 269 H HA 0.368 6.294 4.556 2.282 0.000 0.355 269 H C -1.012 174.359 175.328 0.071 0.000 1.263 269 H CA -1.337 54.761 56.048 0.084 0.000 1.129 269 H CB 0.559 30.340 29.762 0.030 0.000 1.861 269 H HN -0.333 nan 8.280 nan 0.000 0.546 270 K N 2.260 122.814 120.400 0.258 0.000 2.485 270 K HA 0.133 5.816 4.320 2.272 0.000 0.277 270 K C -2.337 174.424 176.600 0.268 0.000 0.990 270 K CA -1.506 54.888 56.287 0.178 0.000 0.994 270 K CB -0.075 32.492 32.500 0.111 0.000 0.906 270 K HN 0.614 nan 8.250 nan 0.000 0.488 271 P HA -0.009 nan 4.420 nan 0.000 0.268 271 P C -0.599 176.783 177.300 0.138 0.000 1.204 271 P CA 0.356 63.551 63.100 0.158 0.000 0.768 271 P CB 0.387 32.142 31.700 0.092 0.000 0.842 272 E N -1.134 119.149 120.200 0.139 0.000 2.791 272 E HA -0.197 5.517 4.350 2.272 0.000 0.271 272 E C -0.025 176.603 176.600 0.045 0.000 1.044 272 E CA 0.638 57.084 56.400 0.077 0.000 0.814 272 E CB -1.605 28.131 29.700 0.060 0.000 1.400 272 E HN 0.719 nan 8.360 nan 0.000 0.423 273 A N 0.617 123.458 122.820 0.036 0.000 2.469 273 A HA 0.731 6.415 4.320 2.272 0.000 0.299 273 A C -2.463 175.027 177.584 -0.156 0.000 1.098 273 A CA -1.348 50.684 52.037 -0.007 0.000 0.737 273 A CB 1.194 20.226 19.000 0.053 0.000 1.312 273 A HN -0.033 nan 8.150 nan 0.000 0.414 274 P HA 0.064 nan 4.420 nan 0.000 0.269 274 P C 0.302 177.410 177.300 -0.320 0.000 1.209 274 P CA -0.133 62.865 63.100 -0.171 0.000 0.776 274 P CB 0.721 32.455 31.700 0.057 0.000 0.876 275 K N 1.035 121.105 120.400 -0.549 0.000 2.218 275 K HA -0.172 5.512 4.320 2.272 0.000 0.205 275 K C 1.401 177.750 176.600 -0.419 0.000 1.046 275 K CA 1.605 57.561 56.287 -0.552 0.000 0.933 275 K CB -0.769 31.302 32.500 -0.714 0.000 0.728 275 K HN 0.410 nan 8.250 nan 0.000 0.454 276 W N 1.999 123.194 121.300 -0.175 0.000 2.465 276 W HA -0.083 5.951 4.660 2.290 0.000 0.268 276 W C 0.683 177.234 176.519 0.053 0.000 1.242 276 W CA 0.149 57.385 57.345 -0.182 0.000 1.248 276 W CB -0.159 28.938 29.460 -0.605 0.000 1.118 276 W HN 0.115 nan 8.180 nan 0.000 0.587 277 D N 0.484 121.003 120.400 0.198 0.000 2.619 277 D HA 0.014 6.018 4.640 2.272 0.000 0.224 277 D C -0.159 176.208 176.300 0.111 0.000 1.133 277 D CA -0.675 53.400 54.000 0.125 0.000 1.017 277 D CB -0.855 39.998 40.800 0.088 0.000 1.077 277 D HN 0.131 nan 8.370 nan 0.000 0.503 278 Y N -0.029 120.338 120.300 0.112 0.000 2.357 278 Y HA 0.413 6.324 4.550 2.268 0.000 0.340 278 Y C -0.260 175.702 175.900 0.103 0.000 1.260 278 Y CA -1.185 56.976 58.100 0.103 0.000 1.425 278 Y CB 0.345 38.846 38.460 0.069 0.000 1.326 278 Y HN -0.119 nan 8.280 nan 0.000 0.580 279 V N 4.298 124.354 119.914 0.236 0.000 2.432 279 V HA 0.119 5.602 4.120 2.272 0.000 0.275 279 V C 0.637 176.904 176.094 0.289 0.000 1.043 279 V CA -0.761 61.633 62.300 0.157 0.000 0.925 279 V CB 1.130 33.048 31.823 0.159 0.000 0.985 279 V HN 0.797 nan 8.190 nan 0.000 0.466 280 K N 2.260 122.775 120.400 0.192 0.000 2.097 280 K HA -0.001 5.682 4.320 2.272 0.000 0.206 280 K C 0.543 177.285 176.600 0.236 0.000 1.049 280 K CA 1.308 57.753 56.287 0.264 0.000 0.933 280 K CB 0.056 32.653 32.500 0.161 0.000 0.717 280 K HN 0.741 nan 8.250 nan 0.000 0.442 281 E N -0.197 120.119 120.200 0.194 0.000 2.317 281 E HA 0.218 5.931 4.350 2.272 0.000 0.270 281 E C -1.388 175.322 176.600 0.184 0.000 0.885 281 E CA -1.143 55.372 56.400 0.192 0.000 0.760 281 E CB 1.928 31.707 29.700 0.131 0.000 1.227 281 E HN -0.130 nan 8.360 nan 0.000 0.434 282 L N 2.893 124.229 121.223 0.189 0.000 2.455 282 L HA 0.109 5.812 4.340 2.272 0.000 0.272 282 L C -0.075 176.768 176.870 -0.045 0.000 1.174 282 L CA 0.141 54.990 54.840 0.015 0.000 0.869 282 L CB 0.209 42.142 42.059 -0.211 0.000 1.130 282 L HN 0.415 nan 8.230 nan 0.000 0.474 283 N N 4.480 123.135 118.700 -0.075 0.000 2.602 283 N HA 0.042 6.145 4.740 2.272 0.000 0.238 283 N C 0.881 176.324 175.510 -0.112 0.000 1.084 283 N CA -0.068 52.943 53.050 -0.065 0.000 0.952 283 N CB 0.751 39.212 38.487 -0.044 0.000 1.244 283 N HN 0.635 nan 8.380 nan 0.000 0.512 284 V N 5.181 125.039 119.914 -0.094 0.000 2.324 284 V HA -0.161 5.323 4.120 2.272 0.000 0.250 284 V C -0.731 175.321 176.094 -0.070 0.000 1.060 284 V CA 1.667 63.925 62.300 -0.070 0.000 1.042 284 V CB -1.153 30.651 31.823 -0.032 0.000 0.650 284 V HN 0.523 nan 8.190 nan 0.000 0.450 285 P HA -0.128 nan 4.420 nan 0.000 0.217 285 P C 1.688 178.933 177.300 -0.090 0.000 1.150 285 P CA 1.907 64.954 63.100 -0.087 0.000 0.832 285 P CB -0.122 31.538 31.700 -0.066 0.000 0.787 286 A N -0.760 122.009 122.820 -0.085 0.000 1.898 286 A HA -0.158 5.525 4.320 2.272 0.000 0.216 286 A C 2.106 179.618 177.584 -0.120 0.000 1.181 286 A CA 1.288 53.276 52.037 -0.083 0.000 0.620 286 A CB -1.616 17.341 19.000 -0.071 0.000 0.819 286 A HN 0.147 nan 8.150 nan 0.000 0.442 287 L N -0.164 120.954 121.223 -0.174 0.000 2.046 287 L HA -0.114 5.589 4.340 2.272 0.000 0.208 287 L C 2.186 178.968 176.870 -0.147 0.000 1.077 287 L CA 2.188 56.859 54.840 -0.282 0.000 0.747 287 L CB -0.466 41.394 42.059 -0.333 0.000 0.896 287 L HN 0.331 nan 8.230 nan 0.000 0.432 288 K N -1.287 119.059 120.400 -0.090 0.000 2.063 288 K HA -0.145 5.538 4.320 2.272 0.000 0.208 288 K C 1.907 178.459 176.600 -0.080 0.000 1.048 288 K CA 1.985 58.130 56.287 -0.236 0.000 0.928 288 K CB -0.461 31.776 32.500 -0.438 0.000 0.713 288 K HN 0.360 nan 8.250 nan 0.000 0.442 289 T N 1.420 115.935 114.554 -0.065 0.000 2.708 289 T HA -0.092 5.621 4.350 2.272 0.000 0.266 289 T C 1.877 176.597 174.700 0.033 0.000 1.037 289 T CA 1.199 63.288 62.100 -0.019 0.000 1.146 289 T CB -0.184 68.669 68.868 -0.025 0.000 0.865 289 T HN 0.126 nan 8.240 nan 0.000 0.435 290 I N 0.126 120.716 120.570 0.034 0.000 2.163 290 I HA -0.121 5.413 4.170 2.272 0.000 0.240 290 I C 2.162 178.460 176.117 0.302 0.000 1.081 290 I CA 1.222 62.608 61.300 0.143 0.000 1.353 290 I CB -0.373 37.663 38.000 0.059 0.000 1.054 290 I HN 0.135 nan 8.210 nan 0.000 0.407 291 F N 1.142 121.118 119.950 0.044 0.000 2.134 291 F HA -0.213 5.649 4.527 2.224 0.000 0.299 291 F C 2.465 178.154 175.800 -0.185 0.000 1.097 291 F CA 1.193 59.150 58.000 -0.072 0.000 1.264 291 F CB -1.424 37.588 39.000 0.021 0.000 1.001 291 F HN 0.249 nan 8.300 nan 0.000 0.479 292 N N 0.718 119.482 118.700 0.106 0.000 2.166 292 N HA -0.227 5.876 4.740 2.272 0.000 0.186 292 N C 2.062 177.548 175.510 -0.039 0.000 1.019 292 N CA 1.201 54.255 53.050 0.007 0.000 0.856 292 N CB -0.071 38.516 38.487 0.167 0.000 0.993 292 N HN 0.305 nan 8.380 nan 0.000 0.426 293 K N -0.009 120.396 120.400 0.008 0.000 2.009 293 K HA -0.164 5.520 4.320 2.272 0.000 0.210 293 K C 1.853 178.354 176.600 -0.164 0.000 1.049 293 K CA 1.667 57.905 56.287 -0.081 0.000 0.929 293 K CB -0.302 32.138 32.500 -0.101 0.000 0.714 293 K HN 0.205 nan 8.250 nan 0.000 0.440 294 W N 1.404 122.627 121.300 -0.129 0.000 2.374 294 W HA -0.114 5.928 4.660 2.304 0.000 0.288 294 W C 2.460 178.820 176.519 -0.265 0.000 1.218 294 W CA 0.550 57.791 57.345 -0.174 0.000 1.245 294 W CB -0.017 29.332 29.460 -0.185 0.000 1.126 294 W HN 0.244 nan 8.180 nan 0.000 0.545 295 Q N -0.731 118.950 119.800 -0.200 0.000 2.083 295 Q HA -0.089 5.614 4.340 2.272 0.000 0.198 295 Q C 2.039 177.934 176.000 -0.175 0.000 0.969 295 Q CA 1.904 57.482 55.803 -0.374 0.000 0.838 295 Q CB -1.031 27.104 28.738 -1.004 0.000 0.900 295 Q HN 0.229 nan 8.270 nan 0.000 0.436 296 T N 1.514 116.001 114.554 -0.112 0.000 2.812 296 T HA -0.070 5.644 4.350 2.272 0.000 0.264 296 T C 1.532 176.197 174.700 -0.058 0.000 1.042 296 T CA 0.873 62.955 62.100 -0.030 0.000 1.140 296 T CB 0.046 68.916 68.868 0.003 0.000 0.870 296 T HN 0.168 nan 8.240 nan 0.000 0.445 297 E N 0.741 120.871 120.200 -0.117 0.000 2.204 297 E HA 0.023 5.736 4.350 2.272 0.000 0.194 297 E C 0.203 176.742 176.600 -0.101 0.000 0.989 297 E CA 0.517 56.832 56.400 -0.141 0.000 0.824 297 E CB -0.148 29.396 29.700 -0.261 0.000 0.756 297 E HN 0.306 nan 8.360 nan 0.000 0.477 298 L N 3.060 124.237 121.223 -0.076 0.000 2.475 298 L HA 0.087 5.790 4.340 2.272 0.000 0.253 298 L C 0.410 177.286 176.870 0.009 0.000 1.137 298 L CA -0.357 54.472 54.840 -0.017 0.000 1.058 298 L CB 0.197 42.264 42.059 0.012 0.000 1.382 298 L HN -0.064 nan 8.230 nan 0.000 0.416 299 E N 2.636 122.851 120.200 0.025 0.000 2.373 299 E HA 0.164 5.877 4.350 2.272 0.000 0.263 299 E C 0.176 176.837 176.600 0.100 0.000 1.073 299 E CA -0.771 55.660 56.400 0.052 0.000 0.894 299 E CB 1.282 31.007 29.700 0.042 0.000 1.008 299 E HN 0.442 nan 8.360 nan 0.000 0.420 300 L N -0.914 120.384 121.223 0.126 0.000 2.573 300 L HA 0.194 5.897 4.340 2.272 0.000 0.290 300 L C 1.037 177.979 176.870 0.120 0.000 1.247 300 L CA 0.671 55.612 54.840 0.168 0.000 0.876 300 L CB -0.453 41.689 42.059 0.138 0.000 1.123 300 L HN 0.929 nan 8.230 nan 0.000 0.505 301 G N 1.949 110.829 108.800 0.132 0.000 2.396 301 G HA2 -0.352 4.971 3.960 2.272 0.000 0.242 301 G HA3 -0.352 4.971 3.960 2.272 0.000 0.242 301 G C 0.876 175.832 174.900 0.093 0.000 1.069 301 G CA 0.698 45.850 45.100 0.086 0.000 0.633 301 G HN 0.704 nan 8.290 nan 0.000 0.517 302 Q N 0.754 120.612 119.800 0.097 0.000 2.398 302 Q HA 0.493 6.196 4.340 2.272 0.000 0.204 302 Q C 1.240 177.302 176.000 0.102 0.000 0.932 302 Q CA 1.663 57.510 55.803 0.074 0.000 0.916 302 Q CB 0.486 29.251 28.738 0.045 0.000 1.024 302 Q HN 1.448 nan 8.270 nan 0.000 0.504 303 G N -1.916 106.986 108.800 0.171 0.000 2.322 303 G HA2 0.289 5.612 3.960 2.272 0.000 0.295 303 G HA3 0.289 5.612 3.960 2.272 0.000 0.295 303 G C -2.309 172.816 174.900 0.375 0.000 1.369 303 G CA -0.808 44.425 45.100 0.222 0.000 0.821 303 G HN 0.067 nan 8.290 nan 0.000 0.536 304 W N 1.164 122.529 121.300 0.107 0.000 3.042 304 W HA 0.491 6.519 4.660 2.281 0.000 0.337 304 W C -1.373 175.178 176.519 0.054 0.000 1.086 304 W CA -0.666 56.745 57.345 0.111 0.000 1.236 304 W CB 1.875 31.449 29.460 0.190 0.000 1.381 304 W HN 0.635 nan 8.180 nan 0.000 0.472 305 N N 2.067 120.395 118.700 -0.619 0.000 2.515 305 N HA 0.316 6.419 4.740 2.272 0.000 0.279 305 N C -0.320 174.899 175.510 -0.486 0.000 1.164 305 N CA 0.137 52.908 53.050 -0.465 0.000 0.982 305 N CB 1.522 39.723 38.487 -0.477 0.000 1.170 305 N HN 0.309 nan 8.380 nan 0.000 0.474 306 S N 0.896 116.427 115.700 -0.282 0.000 2.593 306 S HA 0.668 6.501 4.470 2.272 0.000 0.297 306 S C -0.843 173.671 174.600 -0.144 0.000 1.112 306 S CA -0.899 57.240 58.200 -0.102 0.000 1.043 306 S CB 0.700 63.804 63.200 -0.159 0.000 1.054 306 S HN 0.359 nan 8.310 nan 0.000 0.516 307 L N 2.962 124.179 121.223 -0.011 0.000 2.376 307 L HA 0.752 6.456 4.340 2.272 0.000 0.275 307 L C -1.132 175.745 176.870 0.012 0.000 0.987 307 L CA -0.701 54.004 54.840 -0.225 0.000 0.828 307 L CB 1.313 43.127 42.059 -0.408 0.000 1.249 307 L HN 0.898 nan 8.230 nan 0.000 0.409 308 F N -0.615 119.124 119.950 -0.352 0.000 2.693 308 F HA 0.497 6.469 4.527 2.409 0.000 0.309 308 F C -0.945 174.799 175.800 -0.093 0.000 1.129 308 F CA -1.178 56.718 58.000 -0.174 0.000 0.948 308 F CB 1.027 39.920 39.000 -0.178 0.000 1.315 308 F HN 0.358 nan 8.300 nan 0.000 0.447 309 W N 0.781 122.165 121.300 0.140 0.000 2.792 309 W HA 0.235 5.933 4.660 1.730 0.000 0.262 309 W C -0.228 176.318 176.519 0.045 0.000 1.212 309 W CA 0.475 57.893 57.345 0.122 0.000 1.433 309 W CB 0.516 30.109 29.460 0.222 0.000 1.004 309 W HN 0.748 nan 8.180 nan 0.000 0.608 310 N N 0.219 119.159 118.700 0.400 0.000 3.046 310 N HA 0.289 6.392 4.740 2.272 0.000 0.243 310 N C -1.068 174.440 175.510 -0.003 0.000 1.452 310 N CA -0.711 52.428 53.050 0.148 0.000 0.882 310 N CB 0.697 39.192 38.487 0.013 0.000 1.425 310 N HN -0.026 nan 8.380 nan 0.000 0.517 311 N N -2.901 115.593 118.700 -0.344 0.000 3.587 311 N HA 0.241 6.344 4.740 2.272 0.000 0.339 311 N C 0.212 175.063 175.510 -1.099 0.000 1.636 311 N CA -0.559 52.081 53.050 -0.683 0.000 0.788 311 N CB -0.119 38.238 38.487 -0.217 0.000 2.205 311 N HN 0.696 nan 8.380 nan 0.000 0.600 312 H N -1.702 116.903 119.070 -0.775 0.000 2.555 312 H HA 0.214 6.135 4.556 2.275 0.000 0.269 312 H C -0.733 174.420 175.328 -0.291 0.000 0.988 312 H CA 0.767 56.511 56.048 -0.507 0.000 1.178 312 H CB -0.232 29.416 29.762 -0.189 0.000 1.373 312 H HN 0.499 nan 8.280 nan 0.000 0.588 313 D N 0.552 120.545 120.400 -0.677 0.000 2.433 313 D HA 0.259 6.262 4.640 2.272 0.000 0.211 313 D C 0.418 176.579 176.300 -0.230 0.000 1.114 313 D CA -0.028 53.720 54.000 -0.420 0.000 0.837 313 D CB 1.295 41.879 40.800 -0.361 0.000 0.984 313 D HN 0.295 nan 8.370 nan 0.000 0.505 314 L N 1.116 122.187 121.223 -0.253 0.000 2.309 314 L HA 0.453 6.157 4.340 2.272 0.000 0.261 314 L C -2.387 174.357 176.870 -0.209 0.000 1.021 314 L CA -2.188 52.536 54.840 -0.192 0.000 0.823 314 L CB 2.444 44.419 42.059 -0.140 0.000 1.366 314 L HN -0.307 nan 8.230 nan 0.000 0.423 315 P HA 0.129 nan 4.420 nan 0.000 0.271 315 P C -0.997 176.192 177.300 -0.184 0.000 1.218 315 P CA -0.372 62.619 63.100 -0.182 0.000 0.780 315 P CB 0.619 32.187 31.700 -0.220 0.000 0.901 316 R N 1.207 121.636 120.500 -0.118 0.000 2.570 316 R HA 0.020 5.723 4.340 2.272 0.000 0.277 316 R C 1.580 177.803 176.300 -0.128 0.000 1.039 316 R CA -0.316 55.739 56.100 -0.076 0.000 1.065 316 R CB 0.190 30.476 30.300 -0.024 0.000 0.964 316 R HN 0.316 nan 8.270 nan 0.000 0.428 317 V N 5.072 124.924 119.914 -0.103 0.000 2.370 317 V HA -0.276 5.207 4.120 2.272 0.000 0.252 317 V C 1.932 177.928 176.094 -0.162 0.000 1.068 317 V CA 1.928 64.131 62.300 -0.162 0.000 1.061 317 V CB -0.315 31.413 31.823 -0.158 0.000 0.656 317 V HN 0.700 nan 8.190 nan 0.000 0.455 318 L N -0.478 120.664 121.223 -0.135 0.000 2.083 318 L HA -0.132 5.571 4.340 2.272 0.000 0.209 318 L C 2.622 179.428 176.870 -0.107 0.000 1.083 318 L CA 1.888 56.644 54.840 -0.141 0.000 0.752 318 L CB -0.578 41.405 42.059 -0.127 0.000 0.899 318 L HN 0.326 nan 8.230 nan 0.000 0.433 319 S N -0.314 115.322 115.700 -0.107 0.000 2.387 319 S HA -0.111 5.722 4.470 2.272 0.000 0.226 319 S C 1.826 176.367 174.600 -0.098 0.000 1.026 319 S CA 1.093 59.236 58.200 -0.096 0.000 0.972 319 S CB -0.055 63.083 63.200 -0.104 0.000 0.814 319 S HN 0.270 nan 8.310 nan 0.000 0.477 320 I N -0.750 119.716 120.570 -0.174 0.000 2.731 320 I HA 0.124 5.658 4.170 2.272 0.000 0.260 320 I C 0.731 176.827 176.117 -0.036 0.000 1.138 320 I CA 0.946 62.106 61.300 -0.233 0.000 1.461 320 I CB 0.100 37.766 38.000 -0.556 0.000 1.128 320 I HN 0.294 nan 8.210 nan 0.000 0.438 321 W N -0.073 121.199 121.300 -0.048 0.000 2.725 321 W HA 0.527 5.468 4.660 0.469 0.000 0.336 321 W C 1.034 177.552 176.519 -0.001 0.000 1.012 321 W CA 0.083 57.413 57.345 -0.025 0.000 1.566 321 W CB -0.932 28.475 29.460 -0.089 0.000 1.068 321 W HN 0.035 nan 8.180 nan 0.000 0.546 322 G N 0.474 109.321 108.800 0.078 0.000 2.890 322 G HA2 0.248 5.572 3.960 2.272 0.000 0.189 322 G HA3 0.248 5.572 3.960 2.272 0.000 0.189 322 G C -0.717 174.092 174.900 -0.151 0.000 1.342 322 G CA -0.367 44.627 45.100 -0.177 0.000 1.026 322 G HN -0.102 nan 8.290 nan 0.000 0.579 323 N N -0.492 117.975 118.700 -0.388 0.000 2.284 323 N HA 0.291 6.394 4.740 2.272 0.000 0.300 323 N C 0.033 175.450 175.510 -0.155 0.000 1.047 323 N CA -0.102 52.842 53.050 -0.178 0.000 0.821 323 N CB 1.986 40.348 38.487 -0.208 0.000 1.337 323 N HN 0.439 nan 8.380 nan 0.000 0.482 324 T N -0.365 114.146 114.554 -0.072 0.000 3.182 324 T HA 0.379 6.092 4.350 2.272 0.000 0.277 324 T C 0.805 175.466 174.700 -0.065 0.000 1.013 324 T CA -0.138 61.916 62.100 -0.076 0.000 0.900 324 T CB 0.439 69.267 68.868 -0.067 0.000 1.098 324 T HN 0.430 nan 8.240 nan 0.000 0.543 325 G N 1.655 110.421 108.800 -0.056 0.000 3.069 325 G HA2 0.281 5.604 3.960 2.272 0.000 0.205 325 G HA3 0.281 5.604 3.960 2.272 0.000 0.205 325 G C 0.835 175.665 174.900 -0.116 0.000 1.771 325 G CA -0.143 44.915 45.100 -0.071 0.000 0.739 325 G HN 0.246 nan 8.290 nan 0.000 0.784 326 K N -0.762 119.522 120.400 -0.193 0.000 2.152 326 K HA -0.060 5.623 4.320 2.272 0.000 0.206 326 K C 0.674 177.014 176.600 -0.432 0.000 1.048 326 K CA 1.312 57.376 56.287 -0.371 0.000 0.933 326 K CB -0.201 31.951 32.500 -0.579 0.000 0.721 326 K HN 0.415 nan 8.250 nan 0.000 0.447 327 Y N 0.037 120.322 120.300 -0.025 0.000 2.734 327 Y HA 0.284 6.196 4.550 2.270 0.000 0.278 327 Y C 1.411 177.174 175.900 -0.228 0.000 1.108 327 Y CA -0.712 57.339 58.100 -0.080 0.000 1.211 327 Y CB 0.158 38.607 38.460 -0.019 0.000 1.182 327 Y HN -0.007 nan 8.280 nan 0.000 0.547 328 R N 1.117 121.573 120.500 -0.073 0.000 2.088 328 R HA -0.254 5.449 4.340 2.272 0.000 0.232 328 R C 1.925 178.158 176.300 -0.113 0.000 1.136 328 R CA 2.424 58.451 56.100 -0.123 0.000 0.926 328 R CB -0.021 30.228 30.300 -0.084 0.000 0.837 328 R HN 0.442 nan 8.270 nan 0.000 0.429 329 E N 0.305 120.481 120.200 -0.041 0.000 2.058 329 E HA -0.243 5.471 4.350 2.272 0.000 0.194 329 E C 2.013 178.609 176.600 -0.005 0.000 0.997 329 E CA 1.889 58.288 56.400 -0.002 0.000 0.801 329 E CB 0.012 29.734 29.700 0.036 0.000 0.746 329 E HN 0.262 nan 8.360 nan 0.000 0.450 330 K N -0.144 120.267 120.400 0.017 0.000 2.057 330 K HA -0.133 5.550 4.320 2.272 0.000 0.206 330 K C 2.226 178.796 176.600 -0.049 0.000 1.050 330 K CA 1.536 57.853 56.287 0.050 0.000 0.935 330 K CB -0.152 32.449 32.500 0.168 0.000 0.715 330 K HN 0.220 nan 8.250 nan 0.000 0.439 331 S N 0.156 115.651 115.700 -0.342 0.000 2.402 331 S HA -0.064 5.769 4.470 2.272 0.000 0.229 331 S C 2.165 176.529 174.600 -0.394 0.000 1.021 331 S CA 0.806 58.546 58.200 -0.767 0.000 0.974 331 S CB -0.223 61.835 63.200 -1.903 0.000 0.800 331 S HN 0.364 nan 8.310 nan 0.000 0.484 332 A N 2.463 125.132 122.820 -0.250 0.000 1.902 332 A HA -0.063 5.620 4.320 2.272 0.000 0.217 332 A C 2.263 179.811 177.584 -0.060 0.000 1.181 332 A CA 1.602 53.571 52.037 -0.113 0.000 0.623 332 A CB -0.576 18.412 19.000 -0.020 0.000 0.818 332 A HN 0.622 nan 8.150 nan 0.000 0.443 333 K N -0.273 120.098 120.400 -0.048 0.000 2.057 333 K HA 0.019 5.702 4.320 2.272 0.000 0.206 333 K C 2.348 178.926 176.600 -0.036 0.000 1.050 333 K CA 0.989 57.236 56.287 -0.066 0.000 0.935 333 K CB -0.336 32.163 32.500 -0.002 0.000 0.715 333 K HN 0.421 nan 8.250 nan 0.000 0.439 334 A N 1.737 124.582 122.820 0.040 0.000 1.865 334 A HA -0.165 5.518 4.320 2.272 0.000 0.217 334 A C 2.167 179.823 177.584 0.120 0.000 1.191 334 A CA 1.420 53.533 52.037 0.126 0.000 0.623 334 A CB -0.805 18.388 19.000 0.321 0.000 0.826 334 A HN 0.164 nan 8.150 nan 0.000 0.444 335 L N -0.861 120.405 121.223 0.072 0.000 2.131 335 L HA -0.185 5.518 4.340 2.272 0.000 0.210 335 L C 3.061 180.123 176.870 0.320 0.000 1.092 335 L CA 0.930 55.814 54.840 0.074 0.000 0.759 335 L CB -0.514 41.337 42.059 -0.346 0.000 0.903 335 L HN 0.461 nan 8.230 nan 0.000 0.435 336 A N 0.284 123.160 122.820 0.094 0.000 1.873 336 A HA -0.166 5.517 4.320 2.272 0.000 0.215 336 A C 2.167 179.738 177.584 -0.023 0.000 1.186 336 A CA 1.296 53.284 52.037 -0.081 0.000 0.616 336 A CB -0.443 18.044 19.000 -0.855 0.000 0.823 336 A HN 0.234 nan 8.150 nan 0.000 0.442 337 I N -0.342 120.214 120.570 -0.023 0.000 2.179 337 I HA -0.203 5.330 4.170 2.272 0.000 0.242 337 I C 2.453 178.649 176.117 0.132 0.000 1.088 337 I CA 1.290 62.610 61.300 0.033 0.000 1.357 337 I CB -1.370 36.645 38.000 0.026 0.000 1.051 337 I HN 0.384 nan 8.210 nan 0.000 0.409 338 L N 0.574 121.899 121.223 0.169 0.000 2.042 338 L HA -0.197 5.506 4.340 2.272 0.000 0.210 338 L C 2.305 179.276 176.870 0.168 0.000 1.076 338 L CA 1.795 56.743 54.840 0.181 0.000 0.749 338 L CB -0.830 41.316 42.059 0.146 0.000 0.893 338 L HN 0.166 nan 8.230 nan 0.000 0.432 339 L N -1.215 120.128 121.223 0.199 0.000 2.049 339 L HA -0.117 5.586 4.340 2.272 0.000 0.203 339 L C 2.512 179.347 176.870 -0.058 0.000 1.074 339 L CA 1.534 56.303 54.840 -0.119 0.000 0.749 339 L CB -0.810 41.086 42.059 -0.272 0.000 0.907 339 L HN 0.373 nan 8.230 nan 0.000 0.439 340 H N -0.583 118.471 119.070 -0.028 0.000 2.518 340 H HA -0.009 5.904 4.556 2.262 0.000 0.289 340 H C 1.512 176.830 175.328 -0.017 0.000 1.051 340 H CA 1.005 57.038 56.048 -0.023 0.000 1.280 340 H CB 0.127 29.898 29.762 0.015 0.000 1.380 340 H HN 0.344 nan 8.280 nan 0.000 0.566 341 L N 0.511 121.842 121.223 0.180 0.000 2.628 341 L HA 0.137 5.840 4.340 2.272 0.000 0.229 341 L C 0.601 177.640 176.870 0.280 0.000 1.137 341 L CA -0.118 54.854 54.840 0.220 0.000 0.909 341 L CB 0.119 42.376 42.059 0.331 0.000 1.137 341 L HN 0.140 nan 8.230 nan 0.000 0.470 342 M N -0.477 119.168 119.600 0.075 0.000 2.369 342 M HA 0.271 6.114 4.480 2.272 0.000 0.291 342 M C 0.431 176.643 176.300 -0.147 0.000 1.178 342 M CA -0.320 54.934 55.300 -0.078 0.000 0.996 342 M CB 1.117 33.474 32.600 -0.405 0.000 1.472 342 M HN -0.042 nan 8.290 nan 0.000 0.496 343 R N 0.304 120.677 120.500 -0.211 0.000 2.265 343 R HA 0.543 6.246 4.340 2.272 0.000 0.314 343 R C -0.473 175.479 176.300 -0.580 0.000 1.053 343 R CA 0.354 56.283 56.100 -0.285 0.000 0.931 343 R CB 0.351 30.527 30.300 -0.205 0.000 1.024 343 R HN 0.870 nan 8.270 nan 0.000 0.457 344 G N 1.279 109.698 108.800 -0.635 0.000 2.369 344 G HA2 -0.045 5.279 3.960 2.272 0.000 0.293 344 G HA3 -0.045 5.279 3.960 2.272 0.000 0.293 344 G C -1.380 173.432 174.900 -0.146 0.000 1.301 344 G CA -0.918 43.673 45.100 -0.849 0.000 0.913 344 G HN 0.421 nan 8.290 nan 0.000 0.540 345 T N 3.651 118.236 114.554 0.052 0.000 2.738 345 T HA 0.620 6.333 4.350 2.272 0.000 0.298 345 T C -2.314 172.436 174.700 0.084 0.000 0.962 345 T CA -0.703 61.515 62.100 0.198 0.000 0.972 345 T CB 1.733 70.812 68.868 0.353 0.000 0.928 345 T HN 0.486 nan 8.240 nan 0.000 0.474 346 P HA 0.342 nan 4.420 nan 0.000 0.281 346 P C -1.430 175.841 177.300 -0.048 0.000 1.249 346 P CA -0.624 62.383 63.100 -0.155 0.000 0.810 346 P CB 0.834 32.098 31.700 -0.727 0.000 1.008 347 Y N 0.965 121.300 120.300 0.058 0.000 2.350 347 Y HA 0.458 6.370 4.550 2.270 0.000 0.338 347 Y C 0.526 176.552 175.900 0.211 0.000 0.961 347 Y CA -0.678 57.530 58.100 0.181 0.000 1.100 347 Y CB 1.548 40.150 38.460 0.236 0.000 1.179 347 Y HN 0.151 nan 8.280 nan 0.000 0.454 348 I N 4.143 124.866 120.570 0.255 0.000 2.354 348 I HA 0.184 5.717 4.170 2.272 0.000 0.292 348 I C -0.909 175.154 176.117 -0.089 0.000 0.989 348 I CA -1.018 60.356 61.300 0.123 0.000 1.188 348 I CB 1.043 39.066 38.000 0.039 0.000 1.342 348 I HN 0.513 nan 8.210 nan 0.000 0.457 349 Y N 6.548 126.752 120.300 -0.159 0.000 2.304 349 Y HA 0.195 6.116 4.550 2.285 0.000 0.328 349 Y C 0.362 176.033 175.900 -0.382 0.000 1.123 349 Y CA -0.902 57.046 58.100 -0.254 0.000 1.218 349 Y CB 0.879 39.286 38.460 -0.088 0.000 1.207 349 Y HN 0.574 nan 8.280 nan 0.000 0.495 350 Q N 4.163 123.320 119.800 -1.073 0.000 2.308 350 Q HA 0.232 5.935 4.340 2.272 0.000 0.313 350 Q C 0.887 176.661 176.000 -0.376 0.000 1.075 350 Q CA 0.876 56.312 55.803 -0.612 0.000 0.995 350 Q CB 0.005 28.602 28.738 -0.235 0.000 1.107 350 Q HN 1.118 nan 8.270 nan 0.000 0.380 351 G N 2.161 110.875 108.800 -0.143 0.000 2.268 351 G HA2 -0.406 4.917 3.960 2.272 0.000 0.240 351 G HA3 -0.406 4.917 3.960 2.272 0.000 0.240 351 G C 0.744 175.606 174.900 -0.063 0.000 1.010 351 G CA 0.331 45.357 45.100 -0.123 0.000 0.618 351 G HN 0.779 nan 8.290 nan 0.000 0.516 352 E N 0.985 121.142 120.200 -0.072 0.000 2.110 352 E HA -0.177 5.536 4.350 2.272 0.000 0.193 352 E C 2.291 178.804 176.600 -0.145 0.000 0.988 352 E CA 1.504 57.874 56.400 -0.049 0.000 0.804 352 E CB -0.179 29.509 29.700 -0.021 0.000 0.745 352 E HN 0.676 nan 8.360 nan 0.000 0.458 353 E N 1.236 121.280 120.200 -0.260 0.000 2.472 353 E HA -0.172 5.542 4.350 2.272 0.000 0.200 353 E C 1.759 178.422 176.600 0.104 0.000 1.046 353 E CA 1.006 57.243 56.400 -0.271 0.000 0.871 353 E CB -0.342 29.261 29.700 -0.161 0.000 0.806 353 E HN 0.653 nan 8.360 nan 0.000 0.533 354 I N -4.478 116.142 120.570 0.082 0.000 4.154 354 I HA 0.503 6.036 4.170 2.272 0.000 0.334 354 I C 0.935 177.087 176.117 0.058 0.000 1.371 354 I CA -0.032 61.326 61.300 0.098 0.000 1.110 354 I CB 0.719 38.743 38.000 0.040 0.000 1.085 354 I HN -0.011 nan 8.210 nan 0.000 0.398 355 G N 2.610 111.442 108.800 0.052 0.000 2.256 355 G HA2 -0.250 5.073 3.960 2.272 0.000 0.272 355 G HA3 -0.250 5.073 3.960 2.272 0.000 0.272 355 G C -0.018 174.875 174.900 -0.011 0.000 1.076 355 G CA 0.147 45.262 45.100 0.025 0.000 0.882 355 G HN 0.417 nan 8.290 nan 0.000 0.497 356 M N 0.219 119.809 119.600 -0.017 0.000 2.198 356 M HA 0.492 6.335 4.480 2.272 0.000 0.315 356 M C 1.333 177.616 176.300 -0.030 0.000 1.134 356 M CA 1.141 56.423 55.300 -0.030 0.000 1.171 356 M CB 0.691 33.267 32.600 -0.040 0.000 1.413 356 M HN 0.650 nan 8.290 nan 0.000 0.467 357 T N -1.664 112.867 114.554 -0.039 0.000 2.742 357 T HA 0.487 6.201 4.350 2.272 0.000 0.282 357 T C -0.202 174.473 174.700 -0.042 0.000 1.025 357 T CA -1.171 60.899 62.100 -0.051 0.000 1.020 357 T CB 0.878 69.703 68.868 -0.071 0.000 1.317 357 T HN 0.547 nan 8.240 nan 0.000 0.538 358 N N -0.164 118.505 118.700 -0.053 0.000 2.288 358 N HA 0.312 6.415 4.740 2.272 0.000 0.237 358 N C -1.276 174.198 175.510 -0.060 0.000 1.311 358 N CA -0.226 52.806 53.050 -0.030 0.000 0.909 358 N CB -0.159 38.306 38.487 -0.036 0.000 1.167 358 N HN 0.699 nan 8.380 nan 0.000 0.476 359 Y N 0.922 121.070 120.300 -0.252 0.000 2.377 359 Y HA 0.394 6.305 4.550 2.268 0.000 0.339 359 Y C -2.185 173.396 175.900 -0.531 0.000 1.011 359 Y CA -2.357 55.447 58.100 -0.492 0.000 1.093 359 Y CB 1.784 39.726 38.460 -0.863 0.000 1.201 359 Y HN 0.446 nan 8.280 nan 0.000 0.455 360 P HA 0.049 nan 4.420 nan 0.000 0.235 360 P C -0.913 176.225 177.300 -0.271 0.000 1.765 360 P CA 0.231 63.056 63.100 -0.457 0.000 1.034 360 P CB -0.933 30.493 31.700 -0.457 0.000 1.984 361 F N 1.554 121.618 119.950 0.191 0.000 2.608 361 F HA 0.027 5.914 4.527 2.267 0.000 0.380 361 F C 1.968 177.826 175.800 0.098 0.000 1.083 361 F CA 0.552 58.696 58.000 0.241 0.000 1.266 361 F CB 0.427 39.521 39.000 0.156 0.000 1.076 361 F HN 0.098 nan 8.300 nan 0.000 0.574 362 K N 0.783 121.347 120.400 0.274 0.000 2.128 362 K HA 0.012 5.695 4.320 2.272 0.000 0.202 362 K C -0.237 176.428 176.600 0.108 0.000 1.050 362 K CA 1.145 57.516 56.287 0.141 0.000 0.966 362 K CB 0.068 32.628 32.500 0.100 0.000 0.759 362 K HN 0.752 nan 8.250 nan 0.000 0.454 363 D N -2.172 118.292 120.400 0.107 0.000 2.664 363 D HA 0.120 6.123 4.640 2.272 0.000 0.292 363 D C 0.605 176.904 176.300 -0.002 0.000 1.214 363 D CA -0.730 53.291 54.000 0.034 0.000 0.932 363 D CB 0.351 41.156 40.800 0.008 0.000 1.420 363 D HN -0.229 nan 8.370 nan 0.000 0.471 364 L N -0.464 120.724 121.223 -0.058 0.000 2.141 364 L HA -0.070 5.634 4.340 2.272 0.000 0.209 364 L C 2.011 178.826 176.870 -0.091 0.000 1.094 364 L CA 1.298 56.078 54.840 -0.099 0.000 0.763 364 L CB -0.661 41.320 42.059 -0.130 0.000 0.908 364 L HN 0.492 nan 8.230 nan 0.000 0.437 365 N N 0.615 119.278 118.700 -0.061 0.000 2.149 365 N HA -0.281 5.823 4.740 2.272 0.000 0.188 365 N C 1.800 177.286 175.510 -0.040 0.000 1.019 365 N CA 1.462 54.484 53.050 -0.046 0.000 0.857 365 N CB -0.002 38.468 38.487 -0.027 0.000 0.997 365 N HN 0.302 nan 8.380 nan 0.000 0.426 366 E N -0.727 119.462 120.200 -0.018 0.000 2.268 366 E HA -0.057 5.656 4.350 2.272 0.000 0.195 366 E C 0.054 176.591 176.600 -0.106 0.000 0.995 366 E CA 0.155 56.561 56.400 0.009 0.000 0.836 366 E CB 0.074 29.864 29.700 0.151 0.000 0.763 366 E HN 0.376 nan 8.360 nan 0.000 0.491 367 L N 0.368 121.458 121.223 -0.221 0.000 2.475 367 L HA 0.104 5.808 4.340 2.272 0.000 0.253 367 L C 1.218 177.957 176.870 -0.219 0.000 1.198 367 L CA 0.074 54.676 54.840 -0.396 0.000 0.814 367 L CB 0.494 42.322 42.059 -0.385 0.000 1.134 367 L HN 0.081 nan 8.230 nan 0.000 0.478 368 D N -0.992 119.289 120.400 -0.199 0.000 2.318 368 D HA -0.065 5.938 4.640 2.272 0.000 0.294 368 D C 0.028 176.327 176.300 -0.001 0.000 1.091 368 D CA -0.120 53.858 54.000 -0.037 0.000 0.883 368 D CB 0.558 41.402 40.800 0.074 0.000 1.545 368 D HN 0.586 nan 8.370 nan 0.000 0.513 369 D N 1.856 122.230 120.400 -0.043 0.000 2.412 369 D HA -0.041 5.962 4.640 2.272 0.000 0.257 369 D C 1.654 177.900 176.300 -0.089 0.000 1.217 369 D CA -0.020 53.962 54.000 -0.031 0.000 0.897 369 D CB 0.302 41.082 40.800 -0.033 0.000 1.132 369 D HN 0.234 nan 8.370 nan 0.000 0.493 370 I N 3.255 123.748 120.570 -0.128 0.000 2.248 370 I HA -0.270 5.263 4.170 2.272 0.000 0.248 370 I C 1.854 177.821 176.117 -0.250 0.000 1.107 370 I CA 1.442 62.629 61.300 -0.188 0.000 1.373 370 I CB 0.065 37.925 38.000 -0.234 0.000 1.055 370 I HN 0.613 nan 8.210 nan 0.000 0.418 371 E N 0.179 120.161 120.200 -0.364 0.000 2.051 371 E HA -0.218 5.495 4.350 2.272 0.000 0.192 371 E C 2.184 178.850 176.600 0.110 0.000 0.991 371 E CA 1.758 58.053 56.400 -0.176 0.000 0.799 371 E CB -0.006 29.646 29.700 -0.079 0.000 0.748 371 E HN 0.509 nan 8.360 nan 0.000 0.449 372 S N 0.609 116.364 115.700 0.092 0.000 2.368 372 S HA -0.083 5.750 4.470 2.272 0.000 0.224 372 S C 1.976 176.533 174.600 -0.071 0.000 1.029 372 S CA 0.788 59.013 58.200 0.041 0.000 0.988 372 S CB -0.167 63.043 63.200 0.016 0.000 0.838 372 S HN 0.265 nan 8.310 nan 0.000 0.462 373 L N 1.566 122.741 121.223 -0.080 0.000 2.083 373 L HA -0.133 5.570 4.340 2.272 0.000 0.209 373 L C 2.130 178.946 176.870 -0.089 0.000 1.083 373 L CA 1.160 55.940 54.840 -0.101 0.000 0.752 373 L CB -0.688 41.318 42.059 -0.088 0.000 0.899 373 L HN 0.394 nan 8.230 nan 0.000 0.433 374 N N -0.985 117.689 118.700 -0.043 0.000 2.142 374 N HA -0.240 5.863 4.740 2.272 0.000 0.186 374 N C 1.930 177.429 175.510 -0.019 0.000 1.023 374 N CA 1.054 54.101 53.050 -0.005 0.000 0.852 374 N CB -0.129 38.395 38.487 0.062 0.000 0.998 374 N HN 0.247 nan 8.380 nan 0.000 0.424 375 Y N 2.083 122.285 120.300 -0.163 0.000 2.145 375 Y HA -0.161 5.757 4.550 2.280 0.000 0.286 375 Y C 2.319 178.024 175.900 -0.324 0.000 1.145 375 Y CA 1.392 59.293 58.100 -0.331 0.000 1.148 375 Y CB -0.665 37.277 38.460 -0.863 0.000 0.981 375 Y HN 0.008 nan 8.280 nan 0.000 0.507 376 A N 0.703 123.181 122.820 -0.570 0.000 1.883 376 A HA -0.255 5.428 4.320 2.272 0.000 0.217 376 A C 2.371 179.750 177.584 -0.342 0.000 1.186 376 A CA 2.138 53.847 52.037 -0.547 0.000 0.624 376 A CB -0.915 17.895 19.000 -0.315 0.000 0.822 376 A HN 0.554 nan 8.150 nan 0.000 0.444 377 K N -0.533 119.736 120.400 -0.217 0.000 2.063 377 K HA -0.248 5.436 4.320 2.272 0.000 0.208 377 K C 2.064 178.619 176.600 -0.075 0.000 1.048 377 K CA 1.914 58.133 56.287 -0.114 0.000 0.928 377 K CB -0.123 32.331 32.500 -0.076 0.000 0.713 377 K HN 0.456 nan 8.250 nan 0.000 0.442 378 E N 0.418 120.544 120.200 -0.122 0.000 2.046 378 E HA -0.091 5.622 4.350 2.272 0.000 0.190 378 E C 1.685 178.209 176.600 -0.127 0.000 0.982 378 E CA 1.577 57.925 56.400 -0.086 0.000 0.800 378 E CB -0.324 29.346 29.700 -0.050 0.000 0.756 378 E HN 0.359 nan 8.360 nan 0.000 0.449 379 A N 0.038 122.677 122.820 -0.300 0.000 1.940 379 A HA -0.161 5.522 4.320 2.272 0.000 0.219 379 A C 2.200 179.699 177.584 -0.140 0.000 1.176 379 A CA 1.494 53.346 52.037 -0.308 0.000 0.631 379 A CB -1.074 17.479 19.000 -0.746 0.000 0.814 379 A HN 0.473 nan 8.150 nan 0.000 0.446 380 F N 1.833 121.634 119.950 -0.249 0.000 2.250 380 F HA -0.139 5.751 4.527 2.271 0.000 0.301 380 F C 2.223 177.961 175.800 -0.104 0.000 1.077 380 F CA 2.029 59.933 58.000 -0.159 0.000 1.348 380 F CB -0.143 38.769 39.000 -0.147 0.000 1.040 380 F HN 0.308 nan 8.300 nan 0.000 0.509 381 T N -3.412 111.089 114.554 -0.089 0.000 3.186 381 T HA 0.197 5.910 4.350 2.272 0.000 0.257 381 T C 0.580 175.211 174.700 -0.115 0.000 1.029 381 T CA -0.258 61.761 62.100 -0.135 0.000 0.916 381 T CB -0.491 68.357 68.868 -0.033 0.000 1.041 381 T HN 0.162 nan 8.240 nan 0.000 0.562 382 N N 0.847 119.478 118.700 -0.116 0.000 2.517 382 N HA 0.308 6.411 4.740 2.272 0.000 0.285 382 N C 1.058 176.523 175.510 -0.076 0.000 1.528 382 N CA 0.398 53.402 53.050 -0.077 0.000 0.892 382 N CB 1.141 39.602 38.487 -0.042 0.000 1.356 382 N HN 0.607 nan 8.380 nan 0.000 0.495 383 G N 0.837 109.567 108.800 -0.117 0.000 2.175 383 G HA2 -0.257 5.066 3.960 2.272 0.000 0.244 383 G HA3 -0.257 5.066 3.960 2.272 0.000 0.244 383 G C 0.053 174.903 174.900 -0.083 0.000 0.982 383 G CA 0.037 45.081 45.100 -0.094 0.000 0.641 383 G HN 0.170 nan 8.290 nan 0.000 0.527 384 K N 1.783 122.128 120.400 -0.093 0.000 2.213 384 K HA 0.632 6.316 4.320 2.272 0.000 0.270 384 K C 0.737 177.316 176.600 -0.034 0.000 1.002 384 K CA 0.238 56.499 56.287 -0.043 0.000 0.868 384 K CB 1.532 34.014 32.500 -0.030 0.000 1.093 384 K HN 0.472 nan 8.250 nan 0.000 0.454 385 S N 2.099 117.807 115.700 0.013 0.000 2.600 385 S HA 0.068 5.902 4.470 2.272 0.000 0.265 385 S C 1.253 175.948 174.600 0.158 0.000 1.325 385 S CA -0.568 57.676 58.200 0.074 0.000 1.002 385 S CB 0.591 63.825 63.200 0.058 0.000 0.921 385 S HN 0.619 nan 8.310 nan 0.000 0.554 386 M N 0.879 120.622 119.600 0.239 0.000 2.159 386 M HA -0.025 5.818 4.480 2.272 0.000 0.263 386 M C 1.877 178.223 176.300 0.077 0.000 1.063 386 M CA 1.888 57.268 55.300 0.133 0.000 1.110 386 M CB -1.260 31.376 32.600 0.060 0.000 1.374 386 M HN 0.927 nan 8.290 nan 0.000 0.411 387 E N -0.842 119.408 120.200 0.084 0.000 2.077 387 E HA -0.131 5.582 4.350 2.272 0.000 0.193 387 E C 1.754 178.411 176.600 0.094 0.000 0.989 387 E CA 2.101 58.547 56.400 0.076 0.000 0.800 387 E CB -0.510 29.231 29.700 0.068 0.000 0.746 387 E HN 0.559 nan 8.360 nan 0.000 0.452 388 T N 0.451 115.064 114.554 0.099 0.000 2.821 388 T HA -0.066 5.648 4.350 2.272 0.000 0.267 388 T C 1.865 176.659 174.700 0.157 0.000 1.046 388 T CA 1.304 63.479 62.100 0.124 0.000 1.139 388 T CB -0.210 68.721 68.868 0.104 0.000 0.871 388 T HN 0.152 nan 8.240 nan 0.000 0.454 389 I N 0.692 121.330 120.570 0.113 0.000 2.202 389 I HA -0.153 5.380 4.170 2.272 0.000 0.242 389 I C 2.444 178.636 176.117 0.125 0.000 1.091 389 I CA 0.966 62.325 61.300 0.100 0.000 1.368 389 I CB -0.306 37.659 38.000 -0.058 0.000 1.058 389 I HN 0.191 nan 8.210 nan 0.000 0.410 390 M N 0.023 119.675 119.600 0.087 0.000 2.213 390 M HA -0.225 5.618 4.480 2.272 0.000 0.263 390 M C 1.861 178.241 176.300 0.133 0.000 1.062 390 M CA 1.639 56.996 55.300 0.095 0.000 1.105 390 M CB -1.394 31.252 32.600 0.077 0.000 1.385 390 M HN 0.242 nan 8.290 nan 0.000 0.417 391 D N -0.098 120.392 120.400 0.150 0.000 2.117 391 D HA -0.088 5.915 4.640 2.272 0.000 0.198 391 D C 1.810 178.223 176.300 0.188 0.000 0.982 391 D CA 1.464 55.564 54.000 0.166 0.000 0.828 391 D CB 0.297 41.217 40.800 0.200 0.000 0.967 391 D HN 0.193 nan 8.370 nan 0.000 0.464 392 S N -0.542 115.329 115.700 0.286 0.000 2.368 392 S HA -0.062 5.771 4.470 2.272 0.000 0.224 392 S C 2.074 176.846 174.600 0.286 0.000 1.029 392 S CA 0.626 59.041 58.200 0.359 0.000 0.988 392 S CB -0.233 63.265 63.200 0.496 0.000 0.838 392 S HN 0.338 nan 8.310 nan 0.000 0.462 393 I N 1.176 121.906 120.570 0.267 0.000 2.315 393 I HA -0.153 5.381 4.170 2.272 0.000 0.248 393 I C 2.540 178.775 176.117 0.197 0.000 1.117 393 I CA 1.052 62.507 61.300 0.258 0.000 1.404 393 I CB -0.259 37.816 38.000 0.124 0.000 1.071 393 I HN 0.169 nan 8.210 nan 0.000 0.419 394 R N -0.242 120.357 120.500 0.166 0.000 2.189 394 R HA -0.086 5.617 4.340 2.272 0.000 0.223 394 R C 2.104 178.419 176.300 0.025 0.000 1.092 394 R CA 1.038 57.232 56.100 0.157 0.000 0.989 394 R CB -0.029 30.335 30.300 0.107 0.000 0.876 394 R HN 0.338 nan 8.270 nan 0.000 0.457 395 M N -0.698 118.845 119.600 -0.094 0.000 2.556 395 M HA 0.062 5.905 4.480 2.272 0.000 0.264 395 M C 1.622 177.802 176.300 -0.201 0.000 1.163 395 M CA 1.091 56.232 55.300 -0.265 0.000 1.186 395 M CB 0.351 32.510 32.600 -0.735 0.000 1.321 395 M HN 0.031 nan 8.290 nan 0.000 0.485 396 I N -1.221 119.282 120.570 -0.111 0.000 4.139 396 I HA 0.165 5.699 4.170 2.272 0.000 0.320 396 I C 1.227 177.299 176.117 -0.076 0.000 1.290 396 I CA 0.229 61.446 61.300 -0.138 0.000 1.253 396 I CB -1.397 36.458 38.000 -0.242 0.000 1.122 396 I HN 0.070 nan 8.210 nan 0.000 0.421 397 G N 1.967 110.843 108.800 0.126 0.000 2.224 397 G HA2 -0.079 5.244 3.960 2.272 0.000 0.239 397 G HA3 -0.079 5.244 3.960 2.272 0.000 0.239 397 G C 1.012 175.926 174.900 0.024 0.000 1.240 397 G CA -0.183 45.010 45.100 0.154 0.000 0.896 397 G HN 0.312 nan 8.290 nan 0.000 0.496 398 R N 1.619 122.114 120.500 -0.008 0.000 2.193 398 R HA -0.073 5.631 4.340 2.272 0.000 0.229 398 R C 1.246 177.517 176.300 -0.048 0.000 1.110 398 R CA 1.081 57.143 56.100 -0.064 0.000 0.988 398 R CB 0.090 30.349 30.300 -0.068 0.000 0.871 398 R HN 0.524 nan 8.270 nan 0.000 0.458 399 D N 0.650 121.024 120.400 -0.044 0.000 2.310 399 D HA -0.098 5.905 4.640 2.272 0.000 0.212 399 D C 1.078 177.471 176.300 0.154 0.000 0.965 399 D CA 0.946 54.920 54.000 -0.043 0.000 0.879 399 D CB -0.204 40.398 40.800 -0.330 0.000 0.921 399 D HN 0.305 nan 8.370 nan 0.000 0.510 400 N N 0.283 119.106 118.700 0.204 0.000 2.289 400 N HA -0.089 6.014 4.740 2.272 0.000 0.184 400 N C 1.459 177.014 175.510 0.075 0.000 1.016 400 N CA 1.028 54.205 53.050 0.212 0.000 0.872 400 N CB 0.102 38.669 38.487 0.133 0.000 0.973 400 N HN 0.074 nan 8.380 nan 0.000 0.433 401 A N 0.100 122.928 122.820 0.012 0.000 2.308 401 A HA 0.194 5.877 4.320 2.272 0.000 0.217 401 A C 1.414 179.041 177.584 0.072 0.000 1.216 401 A CA 0.043 52.099 52.037 0.031 0.000 0.864 401 A CB 0.234 19.135 19.000 -0.165 0.000 0.902 401 A HN 0.149 nan 8.150 nan 0.000 0.499 402 R N 0.426 120.922 120.500 -0.007 0.000 2.468 402 R HA 0.105 5.808 4.340 2.272 0.000 0.280 402 R C 0.177 176.461 176.300 -0.026 0.000 0.963 402 R CA 0.521 56.627 56.100 0.011 0.000 1.083 402 R CB 0.216 30.535 30.300 0.033 0.000 1.200 402 R HN 0.493 nan 8.270 nan 0.000 0.541 403 T N -0.528 113.965 114.554 -0.101 0.000 2.899 403 T HA 0.262 5.976 4.350 2.272 0.000 0.295 403 T C -2.401 172.153 174.700 -0.243 0.000 1.033 403 T CA -1.949 60.001 62.100 -0.249 0.000 1.084 403 T CB 1.154 69.885 68.868 -0.228 0.000 0.979 403 T HN -0.202 nan 8.240 nan 0.000 0.532 404 P HA 0.040 nan 4.420 nan 0.000 0.263 404 P C -0.142 176.915 177.300 -0.404 0.000 1.175 404 P CA -0.254 62.432 63.100 -0.690 0.000 0.761 404 P CB 0.185 31.194 31.700 -1.152 0.000 0.794 405 M N 3.637 123.047 119.600 -0.317 0.000 2.251 405 M HA -0.044 5.799 4.480 2.272 0.000 0.343 405 M C -0.129 175.856 176.300 -0.524 0.000 1.245 405 M CA 1.036 56.083 55.300 -0.423 0.000 1.061 405 M CB -0.265 32.011 32.600 -0.540 0.000 1.723 405 M HN 0.261 nan 8.290 nan 0.000 0.449 406 Q N 4.398 123.886 119.800 -0.520 0.000 2.456 406 Q HA 0.129 5.832 4.340 2.272 0.000 0.234 406 Q C -0.333 175.420 176.000 -0.412 0.000 1.061 406 Q CA -0.053 55.551 55.803 -0.332 0.000 0.896 406 Q CB 0.375 29.032 28.738 -0.135 0.000 1.233 406 Q HN 0.909 nan 8.270 nan 0.000 0.506 407 W N 1.827 123.065 121.300 -0.103 0.000 2.481 407 W HA -0.065 5.962 4.660 2.279 0.000 0.293 407 W C 0.566 177.027 176.519 -0.096 0.000 1.201 407 W CA 0.600 57.853 57.345 -0.153 0.000 1.328 407 W CB 0.467 29.817 29.460 -0.184 0.000 1.112 407 W HN 0.632 nan 8.180 nan 0.000 0.546 408 D N -3.200 117.303 120.400 0.172 0.000 3.103 408 D HA 0.397 6.400 4.640 2.272 0.000 0.337 408 D C 0.021 176.440 176.300 0.198 0.000 1.356 408 D CA -0.349 53.732 54.000 0.136 0.000 0.951 408 D CB 0.219 41.081 40.800 0.103 0.000 1.438 408 D HN -0.209 nan 8.370 nan 0.000 0.562 409 A N -0.535 122.397 122.820 0.186 0.000 2.460 409 A HA 0.484 6.167 4.320 2.272 0.000 0.258 409 A C 0.741 178.485 177.584 0.267 0.000 1.300 409 A CA 0.347 52.552 52.037 0.279 0.000 0.913 409 A CB -0.958 18.120 19.000 0.131 0.000 1.031 409 A HN 0.576 nan 8.150 nan 0.000 0.512 410 S N -0.787 115.010 115.700 0.162 0.000 2.632 410 S HA 0.311 6.144 4.470 2.272 0.000 0.267 410 S C 0.372 175.017 174.600 0.075 0.000 1.193 410 S CA -0.493 57.769 58.200 0.103 0.000 1.003 410 S CB -0.011 63.220 63.200 0.052 0.000 1.073 410 S HN 0.512 nan 8.310 nan 0.000 0.553 411 Q N 0.822 120.647 119.800 0.041 0.000 2.304 411 Q HA -0.079 5.624 4.340 2.272 0.000 0.315 411 Q C -0.475 175.489 176.000 -0.060 0.000 1.075 411 Q CA 0.599 56.407 55.803 0.009 0.000 0.988 411 Q CB -0.294 28.453 28.738 0.016 0.000 1.146 411 Q HN 0.700 nan 8.270 nan 0.000 0.383 412 N N 2.549 121.159 118.700 -0.150 0.000 2.721 412 N HA -0.290 5.814 4.740 2.272 0.000 0.249 412 N C 0.108 175.461 175.510 -0.263 0.000 1.072 412 N CA 1.038 53.974 53.050 -0.189 0.000 0.710 412 N CB -1.752 36.760 38.487 0.042 0.000 0.993 412 N HN 0.924 nan 8.380 nan 0.000 0.547 413 A N -1.835 120.633 122.820 -0.587 0.000 2.798 413 A HA -0.068 5.615 4.320 2.272 0.000 0.282 413 A C 1.735 179.337 177.584 0.030 0.000 1.464 413 A CA 2.070 53.899 52.037 -0.346 0.000 0.844 413 A CB -1.831 16.934 19.000 -0.391 0.000 1.006 413 A HN 2.050 nan 8.150 nan 0.000 0.577 414 G N -3.180 105.648 108.800 0.048 0.000 2.168 414 G HA2 -0.331 4.992 3.960 2.272 0.000 0.263 414 G HA3 -0.331 4.992 3.960 2.272 0.000 0.263 414 G C 0.653 175.648 174.900 0.159 0.000 0.977 414 G CA 1.172 46.328 45.100 0.093 0.000 0.659 414 G HN 1.955 nan 8.290 nan 0.000 0.533 415 F N 1.329 121.332 119.950 0.088 0.000 2.293 415 F HA 0.509 6.401 4.527 2.275 0.000 0.297 415 F C 1.159 176.987 175.800 0.047 0.000 1.089 415 F CA 1.682 59.764 58.000 0.137 0.000 1.377 415 F CB 0.308 39.375 39.000 0.112 0.000 1.051 415 F HN 0.477 nan 8.300 nan 0.000 0.511 416 S N -1.776 113.865 115.700 -0.098 0.000 2.611 416 S HA 0.339 6.172 4.470 2.272 0.000 0.268 416 S C 0.301 174.863 174.600 -0.063 0.000 1.156 416 S CA -0.031 58.045 58.200 -0.207 0.000 0.817 416 S CB 0.897 63.971 63.200 -0.211 0.000 1.122 416 S HN 0.230 nan 8.310 nan 0.000 0.466 417 T N -0.053 114.458 114.554 -0.070 0.000 3.054 417 T HA 0.573 6.286 4.350 2.272 0.000 0.255 417 T C 0.746 175.438 174.700 -0.012 0.000 1.035 417 T CA 0.450 62.528 62.100 -0.036 0.000 0.941 417 T CB -0.035 68.806 68.868 -0.046 0.000 1.026 417 T HN 0.944 nan 8.240 nan 0.000 0.533 418 A N 1.688 124.507 122.820 -0.002 0.000 2.425 418 A HA 0.370 6.053 4.320 2.272 0.000 0.242 418 A C 1.097 178.702 177.584 0.036 0.000 1.077 418 A CA -0.247 51.802 52.037 0.020 0.000 0.781 418 A CB 0.001 19.024 19.000 0.037 0.000 1.020 418 A HN 0.233 nan 8.150 nan 0.000 0.494 419 D N 0.121 120.540 120.400 0.032 0.000 2.116 419 D HA -0.074 5.929 4.640 2.272 0.000 0.193 419 D C 0.414 176.742 176.300 0.045 0.000 0.998 419 D CA 1.834 55.855 54.000 0.034 0.000 0.836 419 D CB 0.048 40.865 40.800 0.029 0.000 0.951 419 D HN 0.596 nan 8.370 nan 0.000 0.449 420 K N -1.128 119.308 120.400 0.060 0.000 2.443 420 K HA 0.471 6.154 4.320 2.272 0.000 0.251 420 K C -0.665 176.006 176.600 0.118 0.000 0.972 420 K CA -0.717 55.612 56.287 0.071 0.000 0.833 420 K CB 2.437 34.972 32.500 0.057 0.000 1.317 420 K HN -0.044 nan 8.250 nan 0.000 0.441 421 T N -2.284 112.345 114.554 0.125 0.000 2.929 421 T HA 0.177 5.890 4.350 2.272 0.000 0.284 421 T C 1.288 176.100 174.700 0.186 0.000 1.014 421 T CA -0.938 61.298 62.100 0.227 0.000 1.051 421 T CB 0.600 69.577 68.868 0.183 0.000 1.028 421 T HN 0.886 nan 8.240 nan 0.000 0.485 422 W N 2.280 123.654 121.300 0.123 0.000 2.331 422 W HA 0.086 6.107 4.660 2.269 0.000 0.291 422 W C -0.632 175.911 176.519 0.039 0.000 1.214 422 W CA 0.288 57.681 57.345 0.079 0.000 1.228 422 W CB -0.753 28.770 29.460 0.105 0.000 1.135 422 W HN 0.427 nan 8.180 nan 0.000 0.537 423 L N 2.341 123.086 121.223 -0.796 0.000 2.401 423 L HA 0.401 6.104 4.340 2.272 0.000 0.266 423 L C -1.917 174.640 176.870 -0.522 0.000 0.991 423 L CA -2.399 51.943 54.840 -0.830 0.000 0.818 423 L CB 2.493 43.759 42.059 -1.321 0.000 1.321 423 L HN -0.453 nan 8.230 nan 0.000 0.413 424 P HA 0.022 nan 4.420 nan 0.000 0.268 424 P C -0.572 176.509 177.300 -0.365 0.000 1.205 424 P CA -0.122 62.757 63.100 -0.368 0.000 0.771 424 P CB 0.993 32.456 31.700 -0.395 0.000 0.858 425 V N 3.915 123.734 119.914 -0.158 0.000 2.555 425 V HA 0.058 5.541 4.120 2.272 0.000 0.286 425 V C 1.256 177.433 176.094 0.137 0.000 1.044 425 V CA -0.360 61.879 62.300 -0.101 0.000 1.026 425 V CB 0.072 31.789 31.823 -0.176 0.000 0.981 425 V HN 0.625 nan 8.190 nan 0.000 0.480 426 N N 6.480 125.286 118.700 0.175 0.000 2.452 426 N HA 0.095 6.198 4.740 2.272 0.000 0.266 426 N C -1.689 173.948 175.510 0.213 0.000 1.209 426 N CA -1.408 51.771 53.050 0.215 0.000 0.929 426 N CB 1.704 40.251 38.487 0.100 0.000 1.063 426 N HN 0.304 nan 8.380 nan 0.000 0.472 427 P HA -0.138 nan 4.420 nan 0.000 0.220 427 P C 0.543 177.780 177.300 -0.104 0.000 1.144 427 P CA 1.051 64.186 63.100 0.058 0.000 0.800 427 P CB 0.081 31.750 31.700 -0.052 0.000 0.772 428 N N -0.520 118.139 118.700 -0.069 0.000 2.571 428 N HA -0.189 5.915 4.740 2.272 0.000 0.189 428 N C 1.343 176.804 175.510 -0.082 0.000 1.154 428 N CA 0.485 53.471 53.050 -0.107 0.000 0.907 428 N CB -1.688 36.747 38.487 -0.086 0.000 0.977 428 N HN 0.342 nan 8.380 nan 0.000 0.449 429 Y N 1.479 121.748 120.300 -0.053 0.000 2.403 429 Y HA -0.047 5.865 4.550 2.270 0.000 0.291 429 Y C 1.902 177.782 175.900 -0.033 0.000 1.143 429 Y CA 1.015 59.087 58.100 -0.047 0.000 1.257 429 Y CB -0.430 38.008 38.460 -0.037 0.000 0.984 429 Y HN 0.190 nan 8.280 nan 0.000 0.550 430 K N -0.148 119.846 120.400 -0.676 0.000 2.147 430 K HA -0.162 5.521 4.320 2.272 0.000 0.205 430 K C 0.807 177.297 176.600 -0.183 0.000 1.049 430 K CA 1.919 57.913 56.287 -0.489 0.000 0.936 430 K CB -0.198 32.007 32.500 -0.492 0.000 0.722 430 K HN 0.350 nan 8.250 nan 0.000 0.446 431 D N 0.485 120.801 120.400 -0.139 0.000 2.431 431 D HA 0.171 6.175 4.640 2.272 0.000 0.227 431 D C 0.426 176.707 176.300 -0.032 0.000 1.030 431 D CA 0.302 54.259 54.000 -0.071 0.000 0.897 431 D CB 0.588 41.343 40.800 -0.075 0.000 1.058 431 D HN 0.167 nan 8.370 nan 0.000 0.500 432 I N 2.634 123.189 120.570 -0.024 0.000 2.337 432 I HA 0.196 5.729 4.170 2.272 0.000 0.285 432 I C -0.759 175.363 176.117 0.009 0.000 1.041 432 I CA -0.505 60.791 61.300 -0.006 0.000 1.199 432 I CB 0.411 38.401 38.000 -0.018 0.000 1.370 432 I HN -0.082 nan 8.210 nan 0.000 0.470 433 N N 3.287 121.989 118.700 0.002 0.000 2.598 433 N HA 0.271 6.374 4.740 2.272 0.000 0.263 433 N C 0.062 175.548 175.510 -0.039 0.000 1.254 433 N CA -0.946 52.094 53.050 -0.018 0.000 0.863 433 N CB 1.420 39.941 38.487 0.057 0.000 1.586 433 N HN -0.044 nan 8.380 nan 0.000 0.491 434 V N 0.347 120.197 119.914 -0.107 0.000 2.282 434 V HA -0.310 5.173 4.120 2.272 0.000 0.249 434 V C 2.558 178.617 176.094 -0.058 0.000 1.057 434 V CA 2.393 64.622 62.300 -0.119 0.000 1.032 434 V CB -0.876 30.807 31.823 -0.233 0.000 0.645 434 V HN 0.867 nan 8.190 nan 0.000 0.447 435 Q N -0.221 119.575 119.800 -0.008 0.000 2.077 435 Q HA -0.267 5.436 4.340 2.272 0.000 0.206 435 Q C 2.247 178.257 176.000 0.016 0.000 0.989 435 Q CA 2.308 58.115 55.803 0.007 0.000 0.853 435 Q CB -0.321 28.435 28.738 0.030 0.000 0.907 435 Q HN 0.653 nan 8.270 nan 0.000 0.418 436 A N 0.224 123.059 122.820 0.025 0.000 2.015 436 A HA -0.050 5.633 4.320 2.272 0.000 0.219 436 A C 2.151 179.770 177.584 0.058 0.000 1.163 436 A CA 1.492 53.552 52.037 0.038 0.000 0.646 436 A CB -0.663 18.356 19.000 0.032 0.000 0.806 436 A HN 0.551 nan 8.150 nan 0.000 0.448 437 A N -0.312 122.535 122.820 0.044 0.000 1.929 437 A HA 0.096 5.780 4.320 2.272 0.000 0.216 437 A C 2.071 179.708 177.584 0.087 0.000 1.176 437 A CA 1.204 53.290 52.037 0.081 0.000 0.628 437 A CB -0.456 18.589 19.000 0.074 0.000 0.816 437 A HN 0.447 nan 8.150 nan 0.000 0.444 438 L N -0.717 120.492 121.223 -0.024 0.000 2.217 438 L HA -0.101 5.602 4.340 2.272 0.000 0.211 438 L C 2.536 179.535 176.870 0.214 0.000 1.107 438 L CA 1.551 56.390 54.840 -0.001 0.000 0.783 438 L CB -0.319 41.672 42.059 -0.112 0.000 0.919 438 L HN 0.450 nan 8.230 nan 0.000 0.442 439 K N 0.624 121.104 120.400 0.133 0.000 2.155 439 K HA -0.141 5.542 4.320 2.272 0.000 0.203 439 K C 0.898 177.573 176.600 0.125 0.000 1.052 439 K CA 0.567 56.920 56.287 0.110 0.000 0.948 439 K CB 0.110 32.651 32.500 0.068 0.000 0.728 439 K HN 0.121 nan 8.250 nan 0.000 0.448 440 N N 0.577 119.379 118.700 0.170 0.000 2.415 440 N HA 0.044 6.147 4.740 2.272 0.000 0.246 440 N C -0.126 175.503 175.510 0.199 0.000 1.078 440 N CA 0.203 53.344 53.050 0.152 0.000 0.942 440 N CB 1.289 39.861 38.487 0.143 0.000 1.140 440 N HN -0.049 nan 8.380 nan 0.000 0.501 441 S N 2.776 118.488 115.700 0.020 0.000 2.420 441 S HA -0.084 5.749 4.470 2.272 0.000 0.237 441 S C 0.774 175.332 174.600 -0.071 0.000 1.023 441 S CA 0.962 59.035 58.200 -0.212 0.000 0.991 441 S CB -0.145 62.949 63.200 -0.177 0.000 0.792 441 S HN 0.656 nan 8.310 nan 0.000 0.488 442 N N 1.413 120.172 118.700 0.097 0.000 2.328 442 N HA 0.137 6.240 4.740 2.272 0.000 0.247 442 N C -0.088 175.554 175.510 0.220 0.000 1.165 442 N CA -0.018 53.120 53.050 0.146 0.000 0.873 442 N CB 0.712 39.252 38.487 0.089 0.000 1.125 442 N HN 0.423 nan 8.380 nan 0.000 0.513 443 S N -0.550 115.357 115.700 0.345 0.000 2.634 443 S HA 0.300 6.133 4.470 2.272 0.000 0.261 443 S C 1.767 176.540 174.600 0.288 0.000 1.271 443 S CA -0.587 57.791 58.200 0.297 0.000 0.985 443 S CB 0.900 64.291 63.200 0.319 0.000 0.968 443 S HN 0.096 nan 8.310 nan 0.000 0.568 444 I N 0.078 120.784 120.570 0.227 0.000 2.194 444 I HA -0.165 5.369 4.170 2.272 0.000 0.246 444 I C 2.225 178.513 176.117 0.284 0.000 1.093 444 I CA 1.826 63.260 61.300 0.224 0.000 1.355 444 I CB -0.531 37.604 38.000 0.224 0.000 1.046 444 I HN 0.738 nan 8.210 nan 0.000 0.413 445 F N 1.311 121.329 119.950 0.113 0.000 2.087 445 F HA -0.330 5.561 4.527 2.273 0.000 0.299 445 F C 2.269 178.011 175.800 -0.096 0.000 1.100 445 F CA 1.850 59.839 58.000 -0.018 0.000 1.226 445 F CB -0.496 38.370 39.000 -0.224 0.000 0.983 445 F HN -0.008 nan 8.300 nan 0.000 0.479 446 Y N -0.105 120.350 120.300 0.259 0.000 2.439 446 Y HA -0.117 5.797 4.550 2.273 0.000 0.292 446 Y C 2.615 178.518 175.900 0.005 0.000 1.130 446 Y CA 1.477 59.650 58.100 0.122 0.000 1.254 446 Y CB -1.260 37.327 38.460 0.210 0.000 1.000 446 Y HN 0.019 nan 8.280 nan 0.000 0.554 447 T N -0.900 113.717 114.554 0.106 0.000 2.737 447 T HA -0.194 5.520 4.350 2.272 0.000 0.265 447 T C 1.463 176.068 174.700 -0.158 0.000 1.038 447 T CA 1.552 63.636 62.100 -0.026 0.000 1.144 447 T CB -0.514 68.299 68.868 -0.092 0.000 0.866 447 T HN 0.275 nan 8.240 nan 0.000 0.434 448 Y N 1.474 121.667 120.300 -0.177 0.000 2.181 448 Y HA -0.120 5.784 4.550 2.257 0.000 0.288 448 Y C 2.825 178.570 175.900 -0.260 0.000 1.146 448 Y CA 1.228 59.171 58.100 -0.262 0.000 1.164 448 Y CB -0.377 37.919 38.460 -0.273 0.000 0.982 448 Y HN 0.225 nan 8.280 nan 0.000 0.515 449 Q N 0.224 119.889 119.800 -0.225 0.000 2.096 449 Q HA -0.290 5.414 4.340 2.272 0.000 0.204 449 Q C 1.982 177.961 176.000 -0.036 0.000 0.982 449 Q CA 2.032 57.709 55.803 -0.209 0.000 0.850 449 Q CB -0.080 28.496 28.738 -0.269 0.000 0.901 449 Q HN 0.592 nan 8.270 nan 0.000 0.422 450 Q N -0.009 119.794 119.800 0.005 0.000 2.079 450 Q HA -0.121 5.582 4.340 2.272 0.000 0.200 450 Q C 2.261 178.271 176.000 0.016 0.000 0.974 450 Q CA 1.281 57.106 55.803 0.037 0.000 0.840 450 Q CB -0.042 28.731 28.738 0.059 0.000 0.898 450 Q HN 0.390 nan 8.270 nan 0.000 0.430 451 L N 0.314 121.525 121.223 -0.021 0.000 2.046 451 L HA -0.212 5.492 4.340 2.272 0.000 0.208 451 L C 2.291 179.192 176.870 0.052 0.000 1.077 451 L CA 1.050 55.887 54.840 -0.005 0.000 0.747 451 L CB -0.390 41.605 42.059 -0.106 0.000 0.896 451 L HN 0.269 nan 8.230 nan 0.000 0.432 452 I N -0.639 119.970 120.570 0.065 0.000 2.226 452 I HA -0.329 5.204 4.170 2.272 0.000 0.245 452 I C 2.701 178.844 176.117 0.042 0.000 1.100 452 I CA 1.378 62.728 61.300 0.084 0.000 1.374 452 I CB -0.284 37.757 38.000 0.067 0.000 1.057 452 I HN 0.389 nan 8.210 nan 0.000 0.413 453 Q N 1.079 120.897 119.800 0.030 0.000 2.167 453 Q HA -0.165 5.538 4.340 2.272 0.000 0.202 453 Q C 2.378 178.385 176.000 0.012 0.000 0.970 453 Q CA 1.199 57.019 55.803 0.029 0.000 0.855 453 Q CB 0.076 28.839 28.738 0.042 0.000 0.911 453 Q HN 0.515 nan 8.270 nan 0.000 0.438 454 L N 0.228 121.452 121.223 0.001 0.000 2.046 454 L HA -0.191 5.512 4.340 2.272 0.000 0.208 454 L C 2.793 179.584 176.870 -0.131 0.000 1.077 454 L CA 1.520 56.337 54.840 -0.039 0.000 0.747 454 L CB -0.386 41.655 42.059 -0.029 0.000 0.896 454 L HN 0.249 nan 8.230 nan 0.000 0.432 455 R N 0.594 121.028 120.500 -0.111 0.000 2.092 455 R HA -0.167 5.537 4.340 2.272 0.000 0.231 455 R C 2.173 178.425 176.300 -0.080 0.000 1.119 455 R CA 1.353 57.371 56.100 -0.137 0.000 0.970 455 R CB 0.027 30.292 30.300 -0.058 0.000 0.864 455 R HN 0.238 nan 8.270 nan 0.000 0.440 456 K N 0.011 120.395 120.400 -0.027 0.000 2.217 456 K HA -0.085 5.598 4.320 2.272 0.000 0.202 456 K C 1.466 178.060 176.600 -0.009 0.000 1.051 456 K CA 1.571 57.857 56.287 -0.001 0.000 0.952 456 K CB 0.193 32.708 32.500 0.025 0.000 0.736 456 K HN 0.388 nan 8.250 nan 0.000 0.453 457 E N -0.035 120.154 120.200 -0.018 0.000 2.460 457 E HA 0.073 5.787 4.350 2.272 0.000 0.200 457 E C -0.212 176.385 176.600 -0.005 0.000 1.011 457 E CA 0.023 56.423 56.400 0.000 0.000 0.912 457 E CB 0.406 30.120 29.700 0.024 0.000 0.953 457 E HN 0.180 nan 8.360 nan 0.000 0.494 458 N N 1.790 120.448 118.700 -0.070 0.000 2.442 458 N HA 0.075 6.178 4.740 2.272 0.000 0.274 458 N C -0.398 175.018 175.510 -0.156 0.000 1.002 458 N CA -0.190 52.816 53.050 -0.074 0.000 0.910 458 N CB 1.696 40.115 38.487 -0.114 0.000 1.244 458 N HN -0.029 nan 8.380 nan 0.000 0.492 459 D N 0.997 121.393 120.400 -0.007 0.000 2.263 459 D HA -0.149 5.855 4.640 2.272 0.000 0.208 459 D C 1.838 178.169 176.300 0.052 0.000 0.971 459 D CA 0.796 54.801 54.000 0.009 0.000 0.867 459 D CB 0.146 40.979 40.800 0.056 0.000 0.929 459 D HN 0.727 nan 8.370 nan 0.000 0.492 460 W N 0.871 122.190 121.300 0.032 0.000 2.392 460 W HA -0.116 5.907 4.660 2.270 0.000 0.279 460 W C 1.155 177.695 176.519 0.034 0.000 1.225 460 W CA -0.054 57.320 57.345 0.048 0.000 1.233 460 W CB -0.844 28.653 29.460 0.060 0.000 1.122 460 W HN -0.107 nan 8.180 nan 0.000 0.561 461 L N 1.292 122.098 121.223 -0.696 0.000 2.127 461 L HA -0.172 5.532 4.340 2.272 0.000 0.211 461 L C 2.362 179.168 176.870 -0.107 0.000 1.089 461 L CA 1.374 55.838 54.840 -0.627 0.000 0.757 461 L CB -1.421 40.243 42.059 -0.658 0.000 0.899 461 L HN -0.006 nan 8.230 nan 0.000 0.434 462 V N -1.005 118.914 119.914 0.008 0.000 2.521 462 V HA -0.087 5.396 4.120 2.272 0.000 0.239 462 V C 2.019 178.228 176.094 0.193 0.000 1.053 462 V CA 0.955 63.368 62.300 0.189 0.000 1.073 462 V CB -0.200 31.710 31.823 0.145 0.000 0.746 462 V HN 0.249 nan 8.190 nan 0.000 0.476 463 D N 1.175 121.666 120.400 0.152 0.000 2.178 463 D HA 0.034 6.038 4.640 2.272 0.000 0.202 463 D C 1.093 177.513 176.300 0.201 0.000 0.974 463 D CA 1.079 55.174 54.000 0.158 0.000 0.841 463 D CB -0.294 40.589 40.800 0.137 0.000 0.953 463 D HN 0.442 nan 8.370 nan 0.000 0.478 464 A N 1.509 124.499 122.820 0.282 0.000 2.425 464 A HA 0.252 5.935 4.320 2.272 0.000 0.242 464 A C 0.361 178.097 177.584 0.253 0.000 1.077 464 A CA -0.463 51.758 52.037 0.306 0.000 0.781 464 A CB 0.296 19.583 19.000 0.479 0.000 1.020 464 A HN 0.104 nan 8.150 nan 0.000 0.494 465 D N -0.498 120.031 120.400 0.215 0.000 2.440 465 D HA 0.502 6.505 4.640 2.272 0.000 0.269 465 D C -0.599 175.865 176.300 0.272 0.000 1.249 465 D CA -0.257 53.864 54.000 0.200 0.000 1.055 465 D CB 0.267 41.154 40.800 0.146 0.000 1.104 465 D HN 0.351 nan 8.370 nan 0.000 0.561 466 F N -1.044 118.948 119.950 0.071 0.000 2.561 466 F HA 0.398 6.289 4.527 2.274 0.000 0.313 466 F C -1.276 174.559 175.800 0.059 0.000 1.126 466 F CA -0.755 57.282 58.000 0.061 0.000 0.918 466 F CB 1.904 40.879 39.000 -0.042 0.000 1.199 466 F HN 0.411 nan 8.300 nan 0.000 0.444 467 E N 6.664 126.619 120.200 -0.409 0.000 2.265 467 E HA 0.314 6.027 4.350 2.272 0.000 0.262 467 E C -1.911 174.467 176.600 -0.371 0.000 0.889 467 E CA -0.979 55.288 56.400 -0.222 0.000 0.789 467 E CB 1.715 31.366 29.700 -0.081 0.000 1.221 467 E HN 0.751 nan 8.360 nan 0.000 0.414 468 L N 5.365 126.473 121.223 -0.192 0.000 2.410 468 L HA 0.310 6.013 4.340 2.272 0.000 0.273 468 L C -1.123 175.704 176.870 -0.071 0.000 1.152 468 L CA 0.254 55.035 54.840 -0.098 0.000 0.855 468 L CB 0.479 42.563 42.059 0.042 0.000 1.129 468 L HN 0.567 nan 8.230 nan 0.000 0.463 469 L N 6.324 127.508 121.223 -0.065 0.000 2.343 469 L HA 0.506 6.209 4.340 2.272 0.000 0.275 469 L C -2.003 174.833 176.870 -0.057 0.000 1.056 469 L CA -1.946 52.861 54.840 -0.055 0.000 0.804 469 L CB 1.114 43.143 42.059 -0.049 0.000 1.203 469 L HN 0.540 nan 8.230 nan 0.000 0.440 470 P HA 0.189 nan 4.420 nan 0.000 0.276 470 P C -0.753 176.520 177.300 -0.046 0.000 1.253 470 P CA -0.108 62.963 63.100 -0.048 0.000 0.766 470 P CB 0.871 32.548 31.700 -0.037 0.000 0.845 471 T N -0.284 114.238 114.554 -0.054 0.000 2.681 471 T HA 0.745 6.459 4.350 2.272 0.000 0.296 471 T C -0.323 174.348 174.700 -0.049 0.000 1.157 471 T CA -1.026 61.047 62.100 -0.046 0.000 1.025 471 T CB 0.703 69.544 68.868 -0.044 0.000 1.441 471 T HN 0.223 nan 8.240 nan 0.000 0.504 472 A N 0.621 123.415 122.820 -0.042 0.000 2.492 472 A HA 0.318 6.002 4.320 2.272 0.000 0.236 472 A C 1.133 178.684 177.584 -0.055 0.000 1.078 472 A CA 0.149 52.159 52.037 -0.045 0.000 0.773 472 A CB -0.778 18.196 19.000 -0.043 0.000 1.023 472 A HN 0.910 nan 8.150 nan 0.000 0.504 473 D N 0.407 120.774 120.400 -0.054 0.000 2.126 473 D HA -0.156 5.847 4.640 2.272 0.000 0.190 473 D C 1.385 177.648 176.300 -0.062 0.000 1.001 473 D CA 2.104 56.069 54.000 -0.058 0.000 0.841 473 D CB -0.039 40.731 40.800 -0.050 0.000 0.949 473 D HN 0.682 nan 8.370 nan 0.000 0.446 474 K N -0.214 120.145 120.400 -0.069 0.000 2.487 474 K HA 0.122 5.806 4.320 2.272 0.000 0.192 474 K C -0.236 176.323 176.600 -0.069 0.000 1.027 474 K CA -0.050 56.186 56.287 -0.084 0.000 1.054 474 K CB 0.935 33.353 32.500 -0.135 0.000 0.824 474 K HN -0.009 nan 8.250 nan 0.000 0.510 475 V N 1.959 121.846 119.914 -0.045 0.000 2.383 475 V HA 0.166 5.649 4.120 2.272 0.000 0.275 475 V C -0.740 175.388 176.094 0.057 0.000 1.036 475 V CA -0.622 61.669 62.300 -0.014 0.000 0.889 475 V CB 0.669 32.471 31.823 -0.036 0.000 0.985 475 V HN 0.043 nan 8.190 nan 0.000 0.459 476 F N 5.236 125.173 119.950 -0.022 0.000 2.293 476 F HA 0.744 6.638 4.527 2.279 0.000 0.370 476 F C 0.317 176.143 175.800 0.044 0.000 1.090 476 F CA -0.751 57.289 58.000 0.067 0.000 1.133 476 F CB 0.689 39.774 39.000 0.142 0.000 1.360 476 F HN 0.531 nan 8.300 nan 0.000 0.489 477 A N 5.915 128.852 122.820 0.195 0.000 2.386 477 A HA 0.822 6.505 4.320 2.272 0.000 0.311 477 A C -1.881 175.758 177.584 0.091 0.000 1.068 477 A CA -0.501 51.569 52.037 0.055 0.000 0.743 477 A CB 1.024 19.991 19.000 -0.054 0.000 1.258 477 A HN 0.789 nan 8.150 nan 0.000 0.429 478 Y N -0.334 119.944 120.300 -0.037 0.000 2.656 478 Y HA 0.717 6.628 4.550 2.268 0.000 0.334 478 Y C -1.445 174.343 175.900 -0.187 0.000 1.179 478 Y CA -1.863 56.095 58.100 -0.236 0.000 1.050 478 Y CB 0.765 38.899 38.460 -0.544 0.000 1.308 478 Y HN 0.774 nan 8.280 nan 0.000 0.456 479 L N 0.427 121.629 121.223 -0.035 0.000 2.362 479 L HA 0.832 6.536 4.340 2.272 0.000 0.271 479 L C -0.819 176.105 176.870 0.089 0.000 1.002 479 L CA -1.596 53.245 54.840 0.000 0.000 0.818 479 L CB 1.950 43.982 42.059 -0.044 0.000 1.298 479 L HN 0.599 nan 8.230 nan 0.000 0.420 480 R N 2.358 122.968 120.500 0.183 0.000 2.343 480 R HA 0.615 6.318 4.340 2.272 0.000 0.320 480 R C -0.979 175.438 176.300 0.195 0.000 0.956 480 R CA -0.541 55.729 56.100 0.283 0.000 0.836 480 R CB 1.696 32.311 30.300 0.525 0.000 1.151 480 R HN 0.758 nan 8.270 nan 0.000 0.450 481 K N 0.993 121.490 120.400 0.161 0.000 2.318 481 K HA 0.687 6.370 4.320 2.272 0.000 0.249 481 K C -1.101 175.581 176.600 0.136 0.000 0.942 481 K CA -1.051 55.293 56.287 0.094 0.000 0.808 481 K CB 2.933 35.452 32.500 0.032 0.000 1.189 481 K HN 0.218 nan 8.250 nan 0.000 0.428 482 V N 3.012 122.991 119.914 0.107 0.000 2.871 482 V HA 0.261 5.744 4.120 2.272 0.000 0.283 482 V C -0.436 175.705 176.094 0.077 0.000 1.422 482 V CA -0.403 61.969 62.300 0.120 0.000 0.943 482 V CB 1.346 33.287 31.823 0.198 0.000 1.125 482 V HN 0.979 nan 8.190 nan 0.000 0.440 483 R N 3.245 123.778 120.500 0.055 0.000 3.853 483 R HA -0.186 5.518 4.340 2.272 0.000 0.440 483 R C 0.252 176.554 176.300 0.004 0.000 0.241 483 R CA 1.852 57.972 56.100 0.033 0.000 1.395 483 R CB -0.835 29.494 30.300 0.048 0.000 0.984 483 R HN 0.815 nan 8.270 nan 0.000 0.570 484 E N 2.094 122.290 120.200 -0.007 0.000 2.419 484 E HA 0.121 5.834 4.350 2.272 0.000 0.190 484 E C -0.587 175.956 176.600 -0.095 0.000 1.040 484 E CA 0.397 56.773 56.400 -0.041 0.000 0.900 484 E CB 0.350 30.031 29.700 -0.031 0.000 1.054 484 E HN 0.315 nan 8.360 nan 0.000 0.462 485 E N 0.930 121.067 120.200 -0.105 0.000 2.166 485 E HA 0.440 6.153 4.350 2.272 0.000 0.275 485 E C -0.351 176.020 176.600 -0.382 0.000 0.941 485 E CA -0.435 55.800 56.400 -0.276 0.000 0.784 485 E CB 1.530 31.157 29.700 -0.121 0.000 1.115 485 E HN -0.132 nan 8.360 nan 0.000 0.399 486 R N 2.662 122.770 120.500 -0.654 0.000 2.483 486 R HA 0.359 6.062 4.340 2.272 0.000 0.303 486 R C -1.430 174.402 176.300 -0.780 0.000 0.987 486 R CA -0.685 55.113 56.100 -0.504 0.000 0.881 486 R CB 1.129 31.259 30.300 -0.283 0.000 1.177 486 R HN 0.470 nan 8.270 nan 0.000 0.451 487 Y N 2.481 122.598 120.300 -0.306 0.000 2.364 487 Y HA 0.416 6.330 4.550 2.273 0.000 0.340 487 Y C -0.420 175.363 175.900 -0.195 0.000 0.975 487 Y CA -1.102 56.787 58.100 -0.351 0.000 1.089 487 Y CB 1.737 39.745 38.460 -0.754 0.000 1.192 487 Y HN 0.361 nan 8.280 nan 0.000 0.454 488 L N 5.118 126.330 121.223 -0.019 0.000 2.305 488 L HA 0.672 6.375 4.340 2.272 0.000 0.284 488 L C -1.512 175.292 176.870 -0.110 0.000 1.013 488 L CA -0.576 54.226 54.840 -0.063 0.000 0.819 488 L CB 0.544 42.590 42.059 -0.022 0.000 1.227 488 L HN 0.469 nan 8.230 nan 0.000 0.417 489 I N 5.990 126.361 120.570 -0.332 0.000 2.362 489 I HA 0.512 6.046 4.170 2.272 0.000 0.289 489 I C -0.636 175.171 176.117 -0.517 0.000 0.994 489 I CA -0.343 60.667 61.300 -0.483 0.000 1.158 489 I CB 1.887 39.360 38.000 -0.877 0.000 1.315 489 I HN 0.258 nan 8.210 nan 0.000 0.451 490 V N 6.962 126.515 119.914 -0.602 0.000 2.531 490 V HA 0.611 6.094 4.120 2.272 0.000 0.301 490 V C -0.611 175.182 176.094 -0.502 0.000 1.034 490 V CA -0.678 61.274 62.300 -0.581 0.000 0.865 490 V CB 2.161 33.485 31.823 -0.832 0.000 0.995 490 V HN 0.385 nan 8.190 nan 0.000 0.424 491 V N 4.052 123.848 119.914 -0.196 0.000 2.569 491 V HA 0.385 5.868 4.120 2.272 0.000 0.301 491 V C -0.026 176.041 176.094 -0.044 0.000 1.044 491 V CA -0.729 61.520 62.300 -0.084 0.000 0.874 491 V CB 1.874 33.707 31.823 0.018 0.000 1.002 491 V HN 0.923 nan 8.190 nan 0.000 0.424 492 N N 3.639 122.284 118.700 -0.090 0.000 2.555 492 N HA 0.215 6.318 4.740 2.272 0.000 0.244 492 N C -0.219 175.052 175.510 -0.399 0.000 1.114 492 N CA -0.415 52.522 53.050 -0.190 0.000 0.963 492 N CB 0.985 39.354 38.487 -0.197 0.000 1.276 492 N HN 0.528 nan 8.380 nan 0.000 0.510 493 V N 2.570 122.273 119.914 -0.351 0.000 1.973 493 V HA 0.108 5.591 4.120 2.272 0.000 0.255 493 V C 0.303 175.881 176.094 -0.859 0.000 1.605 493 V CA -0.008 61.938 62.300 -0.590 0.000 1.542 493 V CB -0.644 31.100 31.823 -0.133 0.000 1.504 493 V HN 0.541 nan 8.190 nan 0.000 0.505 494 S N 0.723 115.597 115.700 -1.377 0.000 2.547 494 S HA 0.367 6.201 4.470 2.272 0.000 0.270 494 S C 0.091 174.069 174.600 -1.036 0.000 1.150 494 S CA -0.630 57.030 58.200 -0.901 0.000 0.850 494 S CB 2.118 65.034 63.200 -0.474 0.000 1.118 494 S HN 0.462 nan 8.310 nan 0.000 0.461 495 D N 1.572 121.747 120.400 -0.374 0.000 2.355 495 D HA 0.100 6.103 4.640 2.272 0.000 0.218 495 D C 0.586 176.823 176.300 -0.105 0.000 1.004 495 D CA 0.796 54.773 54.000 -0.039 0.000 0.880 495 D CB 0.313 41.259 40.800 0.243 0.000 0.911 495 D HN 0.660 nan 8.370 nan 0.000 0.528 496 Q N -0.097 119.594 119.800 -0.182 0.000 2.496 496 Q HA 0.328 6.032 4.340 2.272 0.000 0.286 496 Q C -0.230 175.683 176.000 -0.144 0.000 1.103 496 Q CA -0.783 54.956 55.803 -0.106 0.000 0.813 496 Q CB 1.360 30.074 28.738 -0.040 0.000 1.444 496 Q HN -0.066 nan 8.270 nan 0.000 0.443 497 E N 0.562 120.716 120.200 -0.077 0.000 2.414 497 E HA 0.030 5.743 4.350 2.272 0.000 0.263 497 E C -0.734 175.827 176.600 -0.066 0.000 1.000 497 E CA 0.282 56.645 56.400 -0.062 0.000 0.914 497 E CB 0.601 30.289 29.700 -0.019 0.000 0.948 497 E HN 0.336 nan 8.360 nan 0.000 0.444 498 E N 2.248 122.409 120.200 -0.064 0.000 2.392 498 E HA 0.264 5.977 4.350 2.272 0.000 0.269 498 E C -1.035 175.552 176.600 -0.022 0.000 0.924 498 E CA -0.878 55.489 56.400 -0.055 0.000 0.784 498 E CB 1.986 31.634 29.700 -0.086 0.000 1.292 498 E HN 0.368 nan 8.360 nan 0.000 0.447 499 V N 1.364 121.270 119.914 -0.014 0.000 2.953 499 V HA 0.316 5.799 4.120 2.272 0.000 0.304 499 V C -0.742 175.365 176.094 0.022 0.000 1.073 499 V CA -0.314 61.992 62.300 0.011 0.000 1.064 499 V CB 1.066 32.891 31.823 0.002 0.000 1.047 499 V HN 0.451 nan 8.190 nan 0.000 0.478 500 L N 4.668 125.927 121.223 0.059 0.000 2.563 500 L HA 0.521 6.224 4.340 2.272 0.000 0.259 500 L C -0.139 176.803 176.870 0.119 0.000 1.034 500 L CA 0.071 54.959 54.840 0.079 0.000 0.899 500 L CB 1.529 43.651 42.059 0.105 0.000 1.159 500 L HN 0.653 nan 8.230 nan 0.000 0.456 501 E N 6.157 126.388 120.200 0.052 0.000 2.392 501 E HA 0.264 5.977 4.350 2.272 0.000 0.307 501 E C -0.201 176.413 176.600 0.025 0.000 1.505 501 E CA 0.156 56.558 56.400 0.005 0.000 1.716 501 E CB 0.011 29.688 29.700 -0.038 0.000 1.450 501 E HN 0.706 nan 8.360 nan 0.000 0.484 502 I N -2.977 117.662 120.570 0.114 0.000 2.934 502 I HA 0.555 6.088 4.170 2.272 0.000 0.306 502 I C -0.773 175.436 176.117 0.152 0.000 1.110 502 I CA -0.997 60.358 61.300 0.091 0.000 1.019 502 I CB 2.731 40.771 38.000 0.067 0.000 1.227 502 I HN -0.313 nan 8.210 nan 0.000 0.434 503 D N 4.110 124.564 120.400 0.090 0.000 2.620 503 D HA 0.546 6.550 4.640 2.272 0.000 0.252 503 D C -0.795 175.528 176.300 0.038 0.000 1.207 503 D CA 0.036 54.090 54.000 0.090 0.000 0.884 503 D CB 2.640 43.487 40.800 0.078 0.000 1.262 503 D HN 0.625 nan 8.370 nan 0.000 0.552 504 V N -0.680 119.249 119.914 0.025 0.000 3.160 504 V HA 0.591 6.074 4.120 2.272 0.000 0.310 504 V C -0.780 175.305 176.094 -0.015 0.000 1.181 504 V CA -0.928 61.372 62.300 -0.000 0.000 1.047 504 V CB 2.870 34.694 31.823 0.001 0.000 1.068 504 V HN 0.255 nan 8.190 nan 0.000 0.441 505 D N 2.014 122.397 120.400 -0.029 0.000 2.473 505 D HA 0.252 6.255 4.640 2.272 0.000 0.226 505 D C -0.307 175.965 176.300 -0.047 0.000 1.089 505 D CA -0.283 53.695 54.000 -0.037 0.000 0.883 505 D CB 1.298 42.075 40.800 -0.038 0.000 1.029 505 D HN 0.778 nan 8.370 nan 0.000 0.517 506 K N 2.523 122.894 120.400 -0.047 0.000 2.379 506 K HA 0.040 5.723 4.320 2.272 0.000 0.284 506 K C 1.221 177.791 176.600 -0.051 0.000 1.044 506 K CA 0.122 56.378 56.287 -0.051 0.000 0.974 506 K CB 0.645 33.107 32.500 -0.063 0.000 0.962 506 K HN 0.448 nan 8.250 nan 0.000 0.474 507 Q N 2.539 122.307 119.800 -0.053 0.000 2.280 507 Q HA 0.183 5.886 4.340 2.272 0.000 0.244 507 Q C -0.304 175.679 176.000 -0.028 0.000 0.847 507 Q CA -0.187 55.589 55.803 -0.045 0.000 0.945 507 Q CB 0.818 29.520 28.738 -0.059 0.000 1.115 507 Q HN 0.612 nan 8.270 nan 0.000 0.513 508 E N 0.493 120.681 120.200 -0.019 0.000 2.378 508 E HA 0.278 5.991 4.350 2.272 0.000 0.283 508 E C -1.570 175.053 176.600 0.038 0.000 0.979 508 E CA -0.337 56.071 56.400 0.014 0.000 0.795 508 E CB 2.327 32.047 29.700 0.033 0.000 1.221 508 E HN 0.011 nan 8.360 nan 0.000 0.428 509 T N 4.109 118.691 114.554 0.046 0.000 2.756 509 T HA 0.251 5.965 4.350 2.272 0.000 0.290 509 T C 0.622 175.385 174.700 0.105 0.000 0.985 509 T CA -0.390 61.750 62.100 0.066 0.000 0.955 509 T CB 0.845 69.727 68.868 0.022 0.000 0.930 509 T HN 0.329 nan 8.240 nan 0.000 0.451 510 L N 3.729 125.044 121.223 0.153 0.000 2.202 510 L HA 0.517 6.220 4.340 2.272 0.000 0.205 510 L C 0.621 177.576 176.870 0.142 0.000 1.083 510 L CA 0.979 55.921 54.840 0.169 0.000 0.790 510 L CB 0.020 42.220 42.059 0.235 0.000 0.942 510 L HN 0.602 nan 8.230 nan 0.000 0.452 511 I N -1.830 118.829 120.570 0.148 0.000 2.771 511 I HA 0.391 5.924 4.170 2.272 0.000 0.291 511 I C -1.543 174.669 176.117 0.158 0.000 1.527 511 I CA -0.171 61.205 61.300 0.127 0.000 1.024 511 I CB 1.814 39.878 38.000 0.106 0.000 1.388 511 I HN -0.145 nan 8.210 nan 0.000 0.447 512 S N 4.315 120.095 115.700 0.134 0.000 2.543 512 S HA 0.376 6.209 4.470 2.272 0.000 0.273 512 S C -0.412 174.264 174.600 0.126 0.000 1.152 512 S CA -0.516 57.785 58.200 0.169 0.000 0.910 512 S CB 1.278 64.559 63.200 0.136 0.000 1.105 512 S HN 0.839 nan 8.310 nan 0.000 0.465 513 N N 2.029 120.815 118.700 0.144 0.000 2.235 513 N HA 0.190 6.293 4.740 2.272 0.000 0.209 513 N C 0.308 175.890 175.510 0.120 0.000 1.122 513 N CA -0.356 52.765 53.050 0.119 0.000 0.845 513 N CB 0.728 39.284 38.487 0.115 0.000 1.004 513 N HN 0.430 nan 8.380 nan 0.000 0.499 514 T N -0.445 114.181 114.554 0.119 0.000 2.648 514 T HA 0.162 5.875 4.350 2.272 0.000 0.304 514 T C -1.790 172.930 174.700 0.034 0.000 1.312 514 T CA -0.833 61.322 62.100 0.092 0.000 1.023 514 T CB 1.166 70.109 68.868 0.125 0.000 1.612 514 T HN 0.210 nan 8.240 nan 0.000 0.487 515 N N 1.172 119.874 118.700 0.004 0.000 2.555 515 N HA 0.106 6.210 4.740 2.272 0.000 0.244 515 N C 1.486 176.909 175.510 -0.145 0.000 1.114 515 N CA -0.339 52.678 53.050 -0.056 0.000 0.963 515 N CB 0.487 38.952 38.487 -0.036 0.000 1.276 515 N HN 0.559 nan 8.380 nan 0.000 0.510 516 E N 1.686 121.713 120.200 -0.288 0.000 2.153 516 E HA -0.168 5.545 4.350 2.272 0.000 0.194 516 E C 0.969 177.268 176.600 -0.502 0.000 0.988 516 E CA 1.176 57.151 56.400 -0.708 0.000 0.811 516 E CB -0.262 28.735 29.700 -1.172 0.000 0.746 516 E HN 0.422 nan 8.360 nan 0.000 0.466 517 S N 1.455 116.976 115.700 -0.298 0.000 2.368 517 S HA -0.051 5.782 4.470 2.272 0.000 0.225 517 S C 2.155 176.654 174.600 -0.169 0.000 1.030 517 S CA 1.384 59.459 58.200 -0.208 0.000 0.999 517 S CB -0.378 62.738 63.200 -0.139 0.000 0.844 517 S HN 0.579 nan 8.310 nan 0.000 0.459 518 A N 1.602 124.341 122.820 -0.135 0.000 1.902 518 A HA 0.057 5.741 4.320 2.272 0.000 0.217 518 A C 2.359 179.883 177.584 -0.100 0.000 1.181 518 A CA 1.795 53.775 52.037 -0.096 0.000 0.623 518 A CB -1.129 17.836 19.000 -0.058 0.000 0.818 518 A HN 0.519 nan 8.150 nan 0.000 0.443 519 A N -0.591 122.168 122.820 -0.101 0.000 1.877 519 A HA -0.031 5.653 4.320 2.272 0.000 0.216 519 A C 2.012 179.546 177.584 -0.083 0.000 1.186 519 A CA 1.785 53.797 52.037 -0.042 0.000 0.620 519 A CB -0.579 18.456 19.000 0.058 0.000 0.822 519 A HN 0.399 nan 8.150 nan 0.000 0.443 520 L N -0.440 120.696 121.223 -0.144 0.000 2.046 520 L HA -0.102 5.601 4.340 2.272 0.000 0.208 520 L C 2.965 179.626 176.870 -0.347 0.000 1.077 520 L CA 1.963 56.698 54.840 -0.174 0.000 0.747 520 L CB -0.989 40.978 42.059 -0.154 0.000 0.896 520 L HN 0.395 nan 8.230 nan 0.000 0.432 521 A N -0.655 122.001 122.820 -0.273 0.000 1.929 521 A HA -0.153 5.531 4.320 2.272 0.000 0.216 521 A C 1.964 179.352 177.584 -0.326 0.000 1.176 521 A CA 1.732 53.598 52.037 -0.285 0.000 0.628 521 A CB -0.691 18.218 19.000 -0.150 0.000 0.816 521 A HN 0.591 nan 8.150 nan 0.000 0.444 522 N N -1.164 117.409 118.700 -0.213 0.000 2.336 522 N HA 0.036 6.139 4.740 2.272 0.000 0.189 522 N C -0.505 175.001 175.510 -0.006 0.000 1.113 522 N CA 0.095 53.094 53.050 -0.085 0.000 0.858 522 N CB 0.039 38.507 38.487 -0.032 0.000 0.970 522 N HN 0.455 nan 8.380 nan 0.000 0.471 523 H N -0.105 118.970 119.070 0.007 0.000 2.731 523 H HA -0.178 5.741 4.556 2.271 0.000 0.305 523 H C -0.393 174.943 175.328 0.014 0.000 1.132 523 H CA 1.117 57.173 56.048 0.012 0.000 1.148 523 H CB -1.653 28.111 29.762 0.004 0.000 1.379 523 H HN 0.569 nan 8.280 nan 0.000 0.398 524 K N -0.480 119.968 120.400 0.079 0.000 2.502 524 K HA 0.703 6.386 4.320 2.272 0.000 0.257 524 K C -0.924 175.704 176.600 0.047 0.000 0.938 524 K CA -0.980 55.341 56.287 0.057 0.000 0.819 524 K CB 2.480 35.005 32.500 0.042 0.000 1.333 524 K HN -0.008 nan 8.250 nan 0.000 0.434 525 L N 2.629 123.872 121.223 0.032 0.000 2.307 525 L HA 0.321 6.024 4.340 2.272 0.000 0.284 525 L C -0.023 176.842 176.870 -0.009 0.000 1.023 525 L CA -1.112 53.747 54.840 0.031 0.000 0.810 525 L CB 1.837 43.904 42.059 0.014 0.000 1.231 525 L HN 0.579 nan 8.230 nan 0.000 0.423 526 Q N 2.580 122.384 119.800 0.005 0.000 2.382 526 Q HA 0.302 6.005 4.340 2.272 0.000 0.229 526 Q C -2.265 173.672 176.000 -0.104 0.000 1.006 526 Q CA -2.053 53.737 55.803 -0.021 0.000 0.916 526 Q CB 0.198 28.952 28.738 0.026 0.000 1.235 526 Q HN 0.263 nan 8.270 nan 0.000 0.512 527 P HA -0.124 nan 4.420 nan 0.000 0.261 527 P C -0.715 176.421 177.300 -0.274 0.000 1.183 527 P CA 0.539 63.378 63.100 -0.435 0.000 0.761 527 P CB 0.007 31.248 31.700 -0.766 0.000 0.785 528 W N 0.480 121.638 121.300 -0.236 0.000 3.834 528 W HA -0.208 5.802 4.660 2.250 0.000 0.320 528 W C 0.148 176.631 176.519 -0.061 0.000 1.201 528 W CA 0.211 57.474 57.345 -0.138 0.000 0.701 528 W CB -2.443 26.930 29.460 -0.146 0.000 2.264 528 W HN 0.338 nan 8.180 nan 0.000 1.413 529 D N 0.662 121.107 120.400 0.076 0.000 2.472 529 D HA 0.472 6.475 4.640 2.272 0.000 0.237 529 D C 0.425 176.789 176.300 0.106 0.000 1.141 529 D CA 1.429 55.506 54.000 0.128 0.000 0.875 529 D CB 0.905 41.786 40.800 0.136 0.000 1.192 529 D HN 0.165 nan 8.370 nan 0.000 0.450 530 A N 2.008 124.922 122.820 0.156 0.000 2.540 530 A HA 0.663 6.346 4.320 2.272 0.000 0.297 530 A C -1.362 176.309 177.584 0.145 0.000 1.056 530 A CA -0.854 51.201 52.037 0.030 0.000 0.700 530 A CB 0.786 19.824 19.000 0.064 0.000 1.280 530 A HN 0.448 nan 8.150 nan 0.000 0.398 531 F N -0.833 119.133 119.950 0.027 0.000 2.744 531 F HA 0.715 6.609 4.527 2.278 0.000 0.311 531 F C -1.095 174.714 175.800 0.015 0.000 1.144 531 F CA -1.342 56.673 58.000 0.025 0.000 0.938 531 F CB 0.610 39.622 39.000 0.019 0.000 1.292 531 F HN 0.869 nan 8.300 nan 0.000 0.444 532 C N 4.218 123.698 119.300 0.300 0.000 2.364 532 C HA 0.901 6.724 4.460 2.272 0.000 0.324 532 C C -0.626 174.530 174.990 0.276 0.000 1.234 532 C CA -0.685 58.465 59.018 0.220 0.000 1.417 532 C CB -0.235 27.622 27.740 0.194 0.000 2.101 532 C HN 0.916 nan 8.230 nan 0.000 0.466 533 I N 2.601 123.324 120.570 0.255 0.000 2.647 533 I HA 0.555 6.088 4.170 2.272 0.000 0.295 533 I C -0.704 175.465 176.117 0.088 0.000 1.078 533 I CA -0.768 60.633 61.300 0.168 0.000 1.048 533 I CB 1.687 39.766 38.000 0.131 0.000 1.239 533 I HN 0.611 nan 8.210 nan 0.000 0.421 534 K N 6.714 127.133 120.400 0.031 0.000 2.297 534 K HA 0.580 6.263 4.320 2.272 0.000 0.286 534 K C -0.650 175.849 176.600 -0.169 0.000 1.053 534 K CA -0.510 55.668 56.287 -0.182 0.000 0.940 534 K CB 0.913 33.301 32.500 -0.188 0.000 1.019 534 K HN 0.779 nan 8.250 nan 0.000 0.475 535 I N 1.421 121.858 120.570 -0.222 0.000 3.023 535 I HA 0.435 5.968 4.170 2.272 0.000 0.312 535 I C -0.597 175.422 176.117 -0.163 0.000 1.056 535 I CA -1.417 59.795 61.300 -0.146 0.000 1.033 535 I CB 1.128 39.068 38.000 -0.099 0.000 1.233 535 I HN 0.468 nan 8.210 nan 0.000 0.462 536 L N 0.000 121.157 121.223 -0.111 0.000 2.949 536 L HA 0.000 5.703 4.340 2.272 0.000 0.249 536 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 536 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 536 L HN 0.000 nan 8.230 nan 0.000 0.502