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 2iqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAXXX XXXXEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYNI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.669 176.600 0.116 0.000 1.382 1 E CA 0.000 56.456 56.400 0.094 0.000 0.976 1 E CB 0.000 29.758 29.700 0.097 0.000 0.812 2 M N 1.040 120.697 119.600 0.095 0.000 2.465 2 M HA 0.141 4.610 4.480 -0.018 0.000 0.249 2 M C 0.580 176.923 176.300 0.070 0.000 1.130 2 M CA 0.349 55.710 55.300 0.101 0.000 1.067 2 M CB 0.960 33.623 32.600 0.106 0.000 1.394 2 M HN -0.188 nan 8.290 nan 0.000 0.483 3 V N 2.626 122.569 119.914 0.049 0.000 2.673 3 V HA -0.092 4.018 4.120 -0.018 0.000 0.303 3 V C 0.352 176.447 176.094 0.002 0.000 1.046 3 V CA 0.547 62.862 62.300 0.025 0.000 1.126 3 V CB 0.295 32.125 31.823 0.012 0.000 0.934 3 V HN 0.531 nan 8.190 nan 0.000 0.487 4 D N 2.770 123.168 120.400 -0.003 0.000 2.945 4 D HA -0.172 4.457 4.640 -0.018 0.000 0.225 4 D C 0.943 177.216 176.300 -0.046 0.000 1.158 4 D CA 1.210 55.196 54.000 -0.023 0.000 0.805 4 D CB -0.944 39.835 40.800 -0.035 0.000 1.098 4 D HN 0.943 nan 8.370 nan 0.000 0.426 5 N N 0.234 118.922 118.700 -0.019 0.000 2.383 5 N HA -0.024 4.705 4.740 -0.018 0.000 0.192 5 N C 0.406 175.915 175.510 -0.001 0.000 1.141 5 N CA 0.222 53.262 53.050 -0.016 0.000 0.851 5 N CB 0.157 38.686 38.487 0.070 0.000 0.976 5 N HN 0.359 nan 8.380 nan 0.000 0.465 6 L N -0.161 121.051 121.223 -0.017 0.000 2.342 6 L HA 0.582 4.912 4.340 -0.018 0.000 0.271 6 L C 0.098 176.908 176.870 -0.099 0.000 1.008 6 L CA -0.933 53.886 54.840 -0.036 0.000 0.818 6 L CB 2.029 44.099 42.059 0.019 0.000 1.296 6 L HN 0.087 nan 8.230 nan 0.000 0.427 7 R N 0.638 120.934 120.500 -0.340 0.000 2.752 7 R HA 0.825 5.154 4.340 -0.018 0.000 0.271 7 R C -1.202 174.558 176.300 -0.900 0.000 1.026 7 R CA -0.199 55.615 56.100 -0.477 0.000 0.901 7 R CB 2.542 32.609 30.300 -0.388 0.000 1.243 7 R HN 0.795 nan 8.270 nan 0.000 0.463 8 G N 1.252 109.725 108.800 -0.546 0.000 2.315 8 G HA2 0.221 4.170 3.960 -0.018 0.000 0.294 8 G HA3 0.221 4.170 3.960 -0.018 0.000 0.294 8 G C -1.916 172.876 174.900 -0.181 0.000 1.300 8 G CA -0.869 44.023 45.100 -0.346 0.000 0.843 8 G HN 0.405 nan 8.290 nan 0.000 0.527 9 K N 0.213 120.554 120.400 -0.098 0.000 2.259 9 K HA 0.628 4.938 4.320 -0.018 0.000 0.252 9 K C 0.108 176.632 176.600 -0.127 0.000 0.936 9 K CA -0.582 55.654 56.287 -0.086 0.000 0.810 9 K CB 2.068 34.551 32.500 -0.029 0.000 1.143 9 K HN 0.526 nan 8.250 nan 0.000 0.427 10 S N 0.890 116.525 115.700 -0.108 0.000 2.626 10 S HA 0.083 4.543 4.470 -0.018 0.000 0.303 10 S C 1.180 175.748 174.600 -0.053 0.000 1.256 10 S CA 1.533 59.682 58.200 -0.085 0.000 1.069 10 S CB -0.499 62.675 63.200 -0.043 0.000 0.807 10 S HN 0.875 nan 8.310 nan 0.000 0.500 11 G N 4.101 112.877 108.800 -0.041 0.000 2.162 11 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.260 11 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.260 11 G C 0.363 175.266 174.900 0.005 0.000 0.976 11 G CA 0.699 45.795 45.100 -0.007 0.000 0.655 11 G HN 0.757 nan 8.290 nan 0.000 0.533 12 Q N -0.473 119.329 119.800 0.003 0.000 2.149 12 Q HA 0.464 4.793 4.340 -0.018 0.000 0.221 12 Q C 1.011 177.135 176.000 0.205 0.000 0.807 12 Q CA 0.173 56.034 55.803 0.098 0.000 1.000 12 Q CB 1.595 30.377 28.738 0.073 0.000 1.157 12 Q HN 1.693 nan 8.270 nan 0.000 0.487 13 G N 0.962 109.781 108.800 0.032 0.000 2.690 13 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.686 13 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.686 13 G C -1.314 173.513 174.900 -0.120 0.000 1.277 13 G CA -0.952 44.143 45.100 -0.008 0.000 0.799 13 G HN 0.150 nan 8.290 nan 0.000 0.613 14 Y N 0.349 120.594 120.300 -0.091 0.000 2.330 14 Y HA 0.664 5.196 4.550 -0.030 0.000 0.336 14 Y C 0.711 176.524 175.900 -0.146 0.000 1.036 14 Y CA -0.220 57.787 58.100 -0.155 0.000 1.125 14 Y CB 1.654 40.035 38.460 -0.132 0.000 1.194 14 Y HN 0.793 nan 8.280 nan 0.000 0.469 15 Y N 0.350 120.684 120.300 0.056 0.000 2.570 15 Y HA 0.827 5.378 4.550 0.001 0.000 0.345 15 Y C -1.565 174.358 175.900 0.039 0.000 1.014 15 Y CA -1.906 56.191 58.100 -0.005 0.000 1.063 15 Y CB 0.864 39.342 38.460 0.030 0.000 1.272 15 Y HN 0.409 nan 8.280 nan 0.000 0.477 16 V N 1.611 121.673 119.914 0.247 0.000 2.769 16 V HA 0.418 4.528 4.120 -0.018 0.000 0.312 16 V C -0.755 175.467 176.094 0.213 0.000 1.061 16 V CA -0.845 61.561 62.300 0.177 0.000 0.931 16 V CB 1.754 33.614 31.823 0.062 0.000 1.010 16 V HN 0.993 nan 8.190 nan 0.000 0.433 17 E N 5.439 125.767 120.200 0.212 0.000 2.313 17 E HA 0.511 4.851 4.350 -0.018 0.000 0.276 17 E C -0.823 175.836 176.600 0.099 0.000 1.031 17 E CA -0.262 56.242 56.400 0.174 0.000 0.857 17 E CB 0.922 30.749 29.700 0.212 0.000 1.040 17 E HN 0.705 nan 8.360 nan 0.000 0.408 18 M N 1.990 121.629 119.600 0.066 0.000 2.631 18 M HA 0.342 4.811 4.480 -0.018 0.000 0.288 18 M C -0.747 175.574 176.300 0.035 0.000 1.260 18 M CA -0.966 54.350 55.300 0.026 0.000 0.842 18 M CB 2.516 35.113 32.600 -0.006 0.000 1.743 18 M HN 0.566 nan 8.290 nan 0.000 0.461 19 T N -0.414 114.156 114.554 0.026 0.000 2.876 19 T HA 0.831 5.170 4.350 -0.018 0.000 0.289 19 T C -0.756 173.966 174.700 0.038 0.000 1.014 19 T CA -0.804 61.315 62.100 0.031 0.000 0.986 19 T CB 1.593 70.477 68.868 0.027 0.000 1.021 19 T HN 0.696 nan 8.240 nan 0.000 0.458 20 V N -1.012 118.917 119.914 0.025 0.000 2.709 20 V HA 0.974 5.083 4.120 -0.018 0.000 0.308 20 V C 0.475 176.620 176.094 0.086 0.000 1.062 20 V CA 0.121 62.420 62.300 -0.002 0.000 0.901 20 V CB 0.574 32.247 31.823 -0.251 0.000 1.003 20 V HN 1.995 nan 8.190 nan 0.000 0.425 21 G N 3.301 112.183 108.800 0.137 0.000 2.728 21 G HA2 0.136 4.086 3.960 -0.018 0.000 0.294 21 G HA3 0.136 4.086 3.960 -0.018 0.000 0.294 21 G C -0.391 174.587 174.900 0.131 0.000 1.342 21 G CA -0.297 44.922 45.100 0.198 0.000 0.866 21 G HN 1.836 nan 8.290 nan 0.000 0.534 22 S N 2.297 118.070 115.700 0.123 0.000 2.733 22 S HA 0.699 5.158 4.470 -0.018 0.000 0.294 22 S C -2.231 172.410 174.600 0.069 0.000 1.149 22 S CA -0.538 57.712 58.200 0.083 0.000 1.034 22 S CB 2.794 66.039 63.200 0.075 0.000 1.015 22 S HN 0.806 nan 8.310 nan 0.000 0.486 23 P HA 0.275 nan 4.420 nan 0.000 0.272 23 P C -2.910 174.424 177.300 0.056 0.000 1.240 23 P CA -1.575 61.552 63.100 0.045 0.000 0.791 23 P CB -0.827 30.891 31.700 0.030 0.000 0.978 24 P HA 0.103 nan 4.420 nan 0.000 0.264 24 P C -0.464 176.865 177.300 0.049 0.000 1.193 24 P CA 0.663 63.793 63.100 0.050 0.000 0.763 24 P CB 0.144 31.864 31.700 0.033 0.000 0.810 25 Q N 1.671 121.511 119.800 0.065 0.000 2.347 25 Q HA 0.277 4.606 4.340 -0.018 0.000 0.262 25 Q C -0.332 175.694 176.000 0.044 0.000 0.980 25 Q CA -0.423 55.417 55.803 0.063 0.000 0.867 25 Q CB 1.050 29.862 28.738 0.124 0.000 1.242 25 Q HN 0.362 nan 8.270 nan 0.000 0.453 26 T N 3.998 118.570 114.554 0.030 0.000 2.851 26 T HA 0.456 4.795 4.350 -0.018 0.000 0.298 26 T C -0.184 174.532 174.700 0.026 0.000 0.977 26 T CA -0.030 62.088 62.100 0.030 0.000 1.126 26 T CB 0.208 69.093 68.868 0.029 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.529 27 L N 3.301 124.544 121.223 0.033 0.000 2.466 27 L HA 0.470 4.799 4.340 -0.018 0.000 0.258 27 L C -0.504 176.390 176.870 0.041 0.000 0.973 27 L CA -1.236 53.621 54.840 0.028 0.000 0.826 27 L CB 2.141 44.219 42.059 0.031 0.000 1.372 27 L HN 0.420 nan 8.230 nan 0.000 0.409 28 N N 2.876 121.578 118.700 0.004 0.000 2.434 28 N HA 0.502 5.232 4.740 -0.018 0.000 0.272 28 N C -0.995 174.563 175.510 0.079 0.000 1.040 28 N CA -0.329 52.713 53.050 -0.014 0.000 0.956 28 N CB 1.756 40.009 38.487 -0.388 0.000 1.108 28 N HN 0.315 nan 8.380 nan 0.000 0.481 29 I N 2.671 123.322 120.570 0.135 0.000 2.406 29 I HA 0.232 4.391 4.170 -0.018 0.000 0.290 29 I C 0.180 176.304 176.117 0.012 0.000 0.999 29 I CA -0.955 60.407 61.300 0.103 0.000 1.124 29 I CB 1.347 39.414 38.000 0.112 0.000 1.289 29 I HN 0.274 nan 8.210 nan 0.000 0.441 30 L N 7.754 128.831 121.223 -0.244 0.000 2.513 30 L HA 0.122 4.451 4.340 -0.018 0.000 0.272 30 L C -0.125 176.593 176.870 -0.253 0.000 1.187 30 L CA 0.381 54.931 54.840 -0.484 0.000 0.895 30 L CB 0.649 41.986 42.059 -1.205 0.000 1.147 30 L HN 0.340 nan 8.230 nan 0.000 0.483 31 V N 5.236 125.050 119.914 -0.168 0.000 2.405 31 V HA 0.201 4.311 4.120 -0.018 0.000 0.264 31 V C -0.257 175.746 176.094 -0.151 0.000 1.048 31 V CA -0.243 61.966 62.300 -0.151 0.000 0.966 31 V CB 0.758 32.507 31.823 -0.123 0.000 1.015 31 V HN 0.777 nan 8.190 nan 0.000 0.477 32 D N 3.350 123.666 120.400 -0.140 0.000 2.440 32 D HA 0.223 4.853 4.640 -0.018 0.000 0.252 32 D C 1.146 177.419 176.300 -0.045 0.000 1.180 32 D CA -0.219 53.729 54.000 -0.086 0.000 0.894 32 D CB 1.689 42.450 40.800 -0.066 0.000 1.111 32 D HN 0.573 nan 8.370 nan 0.000 0.544 33 T N -0.166 114.357 114.554 -0.052 0.000 3.160 33 T HA 0.116 4.456 4.350 -0.018 0.000 0.257 33 T C 1.580 176.407 174.700 0.212 0.000 1.147 33 T CA 0.355 62.471 62.100 0.027 0.000 1.064 33 T CB 0.157 68.906 68.868 -0.199 0.000 0.949 33 T HN 0.295 nan 8.240 nan 0.000 0.526 34 G N 0.846 109.736 108.800 0.150 0.000 3.042 34 G HA2 0.399 4.349 3.960 -0.018 0.000 0.212 34 G HA3 0.399 4.349 3.960 -0.018 0.000 0.212 34 G C 0.429 175.482 174.900 0.255 0.000 1.166 34 G CA 0.189 45.413 45.100 0.208 0.000 0.767 34 G HN 0.779 nan 8.290 nan 0.000 0.546 35 S N -1.971 113.843 115.700 0.189 0.000 2.705 35 S HA 0.636 5.096 4.470 -0.018 0.000 0.280 35 S C -0.032 174.632 174.600 0.108 0.000 1.174 35 S CA -0.183 58.124 58.200 0.179 0.000 0.823 35 S CB 1.769 65.181 63.200 0.352 0.000 1.162 35 S HN -0.060 nan 8.310 nan 0.000 0.487 36 S N 0.090 115.846 115.700 0.093 0.000 2.900 36 S HA 0.384 4.843 4.470 -0.018 0.000 0.253 36 S C -0.544 174.145 174.600 0.149 0.000 1.029 36 S CA -0.448 57.803 58.200 0.085 0.000 1.096 36 S CB -0.373 62.845 63.200 0.030 0.000 1.067 36 S HN 0.667 nan 8.310 nan 0.000 0.610 37 N N 1.304 120.132 118.700 0.214 0.000 2.399 37 N HA 0.474 5.203 4.740 -0.018 0.000 0.295 37 N C -1.322 174.402 175.510 0.356 0.000 1.048 37 N CA -0.440 52.784 53.050 0.290 0.000 0.886 37 N CB 1.033 39.738 38.487 0.363 0.000 1.185 37 N HN 0.289 nan 8.380 nan 0.000 0.487 38 F N 2.066 122.099 119.950 0.138 0.000 2.391 38 F HA 0.675 5.189 4.527 -0.021 0.000 0.359 38 F C -0.415 175.392 175.800 0.011 0.000 1.122 38 F CA -0.640 57.389 58.000 0.048 0.000 1.120 38 F CB 0.346 39.364 39.000 0.030 0.000 1.142 38 F HN 0.455 nan 8.300 nan 0.000 0.483 39 A N 5.682 128.327 122.820 -0.292 0.000 2.475 39 A HA 0.781 5.091 4.320 -0.018 0.000 0.301 39 A C -1.451 175.818 177.584 -0.525 0.000 1.059 39 A CA -0.535 51.163 52.037 -0.565 0.000 0.710 39 A CB 1.802 20.285 19.000 -0.861 0.000 1.288 39 A HN 1.015 nan 8.150 nan 0.000 0.408 40 V N -0.666 118.968 119.914 -0.466 0.000 2.888 40 V HA 0.892 5.001 4.120 -0.018 0.000 0.309 40 V C 0.335 176.419 176.094 -0.017 0.000 1.114 40 V CA -0.225 61.958 62.300 -0.195 0.000 0.940 40 V CB 1.165 32.814 31.823 -0.290 0.000 1.021 40 V HN 1.771 nan 8.190 nan 0.000 0.426 41 G N 1.966 110.873 108.800 0.178 0.000 2.353 41 G HA2 0.515 4.464 3.960 -0.018 0.000 0.239 41 G HA3 0.515 4.464 3.960 -0.018 0.000 0.239 41 G C 0.539 175.491 174.900 0.085 0.000 1.295 41 G CA 0.201 45.383 45.100 0.137 0.000 0.884 41 G HN 2.059 nan 8.290 nan 0.000 0.537 42 A N 1.245 124.056 122.820 -0.016 0.000 2.605 42 A HA 0.778 5.087 4.320 -0.018 0.000 0.292 42 A C 0.571 177.960 177.584 -0.325 0.000 1.055 42 A CA 0.734 52.754 52.037 -0.029 0.000 0.969 42 A CB 0.123 19.125 19.000 0.004 0.000 1.236 42 A HN 1.986 nan 8.150 nan 0.000 0.534 43 A N 0.637 123.085 122.820 -0.619 0.000 2.589 43 A HA 0.751 5.060 4.320 -0.018 0.000 0.296 43 A C -3.232 173.838 177.584 -0.857 0.000 1.062 43 A CA -1.355 50.215 52.037 -0.778 0.000 0.686 43 A CB 0.885 19.699 19.000 -0.310 0.000 1.282 43 A HN 0.054 nan 8.150 nan 0.000 0.404 44 P HA 0.105 nan 4.420 nan 0.000 0.264 44 P C -0.872 176.356 177.300 -0.119 0.000 1.179 44 P CA 0.772 63.701 63.100 -0.285 0.000 0.763 44 P CB 0.291 31.934 31.700 -0.094 0.000 0.806 45 H N 2.611 121.586 119.070 -0.159 0.000 3.085 45 H HA 0.214 4.760 4.556 -0.017 0.000 0.356 45 H C -2.199 173.045 175.328 -0.139 0.000 1.178 45 H CA -1.563 54.383 56.048 -0.170 0.000 1.214 45 H CB 2.018 31.639 29.762 -0.236 0.000 1.881 45 H HN 0.052 nan 8.280 nan 0.000 0.538 46 P HA -0.077 nan 4.420 nan 0.000 0.217 46 P C 0.892 178.298 177.300 0.177 0.000 1.148 46 P CA 1.459 64.425 63.100 -0.222 0.000 0.828 46 P CB -0.010 31.364 31.700 -0.544 0.000 0.783 47 F N -2.271 117.861 119.950 0.304 0.000 2.727 47 F HA 0.179 4.698 4.527 -0.014 0.000 0.302 47 F C 0.874 176.575 175.800 -0.165 0.000 1.097 47 F CA -0.605 57.431 58.000 0.060 0.000 1.330 47 F CB 0.262 39.288 39.000 0.043 0.000 1.084 47 F HN -0.224 nan 8.300 nan 0.000 0.578 48 L N 0.230 121.493 121.223 0.068 0.000 2.282 48 L HA 0.269 4.599 4.340 -0.018 0.000 0.288 48 L C 0.667 177.628 176.870 0.151 0.000 1.033 48 L CA -0.333 54.453 54.840 -0.090 0.000 0.807 48 L CB 1.266 43.200 42.059 -0.209 0.000 1.209 48 L HN 0.188 nan 8.230 nan 0.000 0.423 49 H N 2.992 122.036 119.070 -0.044 0.000 2.592 49 H HA 0.157 4.702 4.556 -0.018 0.000 0.265 49 H C 0.058 175.355 175.328 -0.051 0.000 0.955 49 H CA -0.232 55.797 56.048 -0.033 0.000 1.175 49 H CB 0.648 30.381 29.762 -0.048 0.000 1.433 49 H HN 0.518 nan 8.280 nan 0.000 0.537 50 R N -0.103 120.434 120.500 0.063 0.000 2.690 50 R HA 0.319 4.648 4.340 -0.018 0.000 0.269 50 R C -2.093 174.212 176.300 0.008 0.000 1.037 50 R CA -0.985 55.076 56.100 -0.065 0.000 0.877 50 R CB 1.412 31.673 30.300 -0.065 0.000 1.255 50 R HN 0.038 nan 8.270 nan 0.000 0.467 51 Y N -1.557 118.729 120.300 -0.022 0.000 2.689 51 Y HA 0.471 5.010 4.550 -0.018 0.000 0.333 51 Y C -1.683 174.250 175.900 0.055 0.000 1.208 51 Y CA -1.768 56.325 58.100 -0.012 0.000 1.055 51 Y CB 0.523 38.953 38.460 -0.051 0.000 1.304 51 Y HN 0.602 nan 8.280 nan 0.000 0.455 52 Y N 3.000 123.405 120.300 0.175 0.000 2.496 52 Y HA 0.301 4.840 4.550 -0.017 0.000 0.334 52 Y C -0.441 175.530 175.900 0.118 0.000 1.080 52 Y CA -0.444 57.697 58.100 0.069 0.000 1.355 52 Y CB 0.710 39.168 38.460 -0.002 0.000 1.193 52 Y HN 0.663 nan 8.280 nan 0.000 0.523 53 Q N 7.480 127.173 119.800 -0.178 0.000 2.462 53 Q HA 0.253 4.583 4.340 -0.018 0.000 0.247 53 Q C 0.923 176.565 176.000 -0.597 0.000 1.044 53 Q CA -0.482 55.145 55.803 -0.293 0.000 0.803 53 Q CB 1.059 29.714 28.738 -0.139 0.000 1.190 53 Q HN 0.833 nan 8.270 nan 0.000 0.507 54 R N 1.200 121.131 120.500 -0.950 0.000 2.117 54 R HA -0.231 4.098 4.340 -0.018 0.000 0.243 54 R C 2.201 178.154 176.300 -0.578 0.000 1.143 54 R CA 1.794 57.249 56.100 -1.074 0.000 0.968 54 R CB 0.019 29.470 30.300 -1.415 0.000 0.863 54 R HN 0.618 nan 8.270 nan 0.000 0.444 55 Q N 1.034 120.612 119.800 -0.370 0.000 2.291 55 Q HA -0.163 4.166 4.340 -0.018 0.000 0.206 55 Q C 1.568 177.505 176.000 -0.106 0.000 0.976 55 Q CA 1.498 57.194 55.803 -0.178 0.000 0.875 55 Q CB -0.156 28.509 28.738 -0.121 0.000 0.927 55 Q HN 0.450 nan 8.270 nan 0.000 0.450 56 L N 1.048 122.198 121.223 -0.121 0.000 2.592 56 L HA 0.200 4.529 4.340 -0.018 0.000 0.227 56 L C 0.934 177.799 176.870 -0.007 0.000 1.127 56 L CA -0.155 54.653 54.840 -0.053 0.000 0.884 56 L CB 0.350 42.377 42.059 -0.053 0.000 1.065 56 L HN 0.010 nan 8.230 nan 0.000 0.457 57 S N -0.521 115.179 115.700 0.001 0.000 2.422 57 S HA 0.169 4.628 4.470 -0.018 0.000 0.308 57 S C 1.225 175.898 174.600 0.123 0.000 1.097 57 S CA -0.482 57.775 58.200 0.094 0.000 1.099 57 S CB 1.243 64.555 63.200 0.186 0.000 0.976 57 S HN 0.310 nan 8.310 nan 0.000 0.471 58 S N 3.018 118.779 115.700 0.102 0.000 2.481 58 S HA -0.078 4.381 4.470 -0.018 0.000 0.231 58 S C 1.364 176.029 174.600 0.109 0.000 0.996 58 S CA 1.052 59.308 58.200 0.092 0.000 0.942 58 S CB -0.639 62.599 63.200 0.063 0.000 0.768 58 S HN 0.839 nan 8.310 nan 0.000 0.520 59 T N -2.246 112.389 114.554 0.136 0.000 3.069 59 T HA 0.240 4.579 4.350 -0.018 0.000 0.252 59 T C 0.183 174.982 174.700 0.165 0.000 1.053 59 T CA -0.615 61.560 62.100 0.126 0.000 0.964 59 T CB -0.662 68.272 68.868 0.109 0.000 1.005 59 T HN 0.447 nan 8.240 nan 0.000 0.532 60 Y N 3.138 123.492 120.300 0.090 0.000 2.511 60 Y HA 0.443 4.982 4.550 -0.018 0.000 0.332 60 Y C 0.028 175.973 175.900 0.074 0.000 1.177 60 Y CA -0.981 57.183 58.100 0.107 0.000 1.422 60 Y CB 0.471 38.990 38.460 0.098 0.000 1.271 60 Y HN 0.027 nan 8.280 nan 0.000 0.550 61 R N 4.813 124.896 120.500 -0.695 0.000 2.502 61 R HA 0.173 4.503 4.340 -0.018 0.000 0.300 61 R C -1.531 174.272 176.300 -0.828 0.000 0.984 61 R CA -1.043 54.693 56.100 -0.606 0.000 0.882 61 R CB 1.267 31.427 30.300 -0.234 0.000 1.180 61 R HN 0.659 nan 8.270 nan 0.000 0.444 62 D N 2.931 122.923 120.400 -0.680 0.000 2.351 62 D HA 0.069 4.699 4.640 -0.018 0.000 0.251 62 D C 0.546 176.767 176.300 -0.132 0.000 1.137 62 D CA -0.011 53.795 54.000 -0.323 0.000 0.879 62 D CB 1.248 42.007 40.800 -0.068 0.000 1.181 62 D HN 0.492 nan 8.370 nan 0.000 0.448 63 L N 3.398 124.594 121.223 -0.045 0.000 2.607 63 L HA 0.209 4.539 4.340 -0.018 0.000 0.228 63 L C 0.803 177.684 176.870 0.018 0.000 1.123 63 L CA -0.152 54.684 54.840 -0.007 0.000 0.890 63 L CB -0.029 42.044 42.059 0.022 0.000 1.103 63 L HN 0.426 nan 8.230 nan 0.000 0.468 64 R N 1.275 121.793 120.500 0.030 0.000 3.251 64 R HA -0.191 4.138 4.340 -0.018 0.000 0.249 64 R C -0.714 175.612 176.300 0.043 0.000 0.949 64 R CA 0.725 56.848 56.100 0.039 0.000 0.645 64 R CB -1.615 28.700 30.300 0.025 0.000 1.065 64 R HN 0.335 nan 8.270 nan 0.000 0.452 65 K N -0.615 119.820 120.400 0.058 0.000 2.550 65 K HA 0.362 4.671 4.320 -0.018 0.000 0.252 65 K C 0.096 176.744 176.600 0.081 0.000 0.943 65 K CA -0.330 55.993 56.287 0.061 0.000 0.806 65 K CB 2.259 34.794 32.500 0.058 0.000 1.289 65 K HN 0.187 nan 8.250 nan 0.000 0.435 66 G N 0.793 109.638 108.800 0.076 0.000 2.507 66 G HA2 0.543 4.492 3.960 -0.018 0.000 0.271 66 G HA3 0.543 4.492 3.960 -0.018 0.000 0.271 66 G C -1.072 173.899 174.900 0.118 0.000 1.189 66 G CA -0.372 44.785 45.100 0.096 0.000 0.859 66 G HN 0.308 nan 8.290 nan 0.000 0.542 67 V N 1.078 121.094 119.914 0.171 0.000 3.087 67 V HA 0.791 4.900 4.120 -0.018 0.000 0.306 67 V C -1.999 174.238 176.094 0.237 0.000 1.187 67 V CA -0.902 61.512 62.300 0.191 0.000 0.999 67 V CB 2.095 34.062 31.823 0.239 0.000 1.049 67 V HN 1.005 nan 8.190 nan 0.000 0.431 68 Y N 4.503 124.730 120.300 -0.121 0.000 2.442 68 Y HA 0.784 5.323 4.550 -0.017 0.000 0.330 68 Y C -1.889 173.628 175.900 -0.639 0.000 1.100 68 Y CA -0.704 57.194 58.100 -0.336 0.000 1.034 68 Y CB 2.132 40.482 38.460 -0.184 0.000 1.285 68 Y HN 0.463 nan 8.280 nan 0.000 0.440 69 V N 8.133 127.030 119.914 -1.695 0.000 2.443 69 V HA 0.521 4.631 4.120 -0.018 0.000 0.293 69 V C -2.588 172.505 176.094 -1.668 0.000 1.021 69 V CA -1.593 59.675 62.300 -1.719 0.000 0.848 69 V CB 2.108 32.846 31.823 -1.808 0.000 0.998 69 V HN 0.672 nan 8.190 nan 0.000 0.424 70 P HA 0.447 nan 4.420 nan 0.000 0.300 70 P C -1.339 175.638 177.300 -0.538 0.000 1.375 70 P CA -0.358 62.286 63.100 -0.759 0.000 0.864 70 P CB 0.877 32.271 31.700 -0.510 0.000 0.958 71 Y N 0.661 120.836 120.300 -0.208 0.000 2.453 71 Y HA 0.254 4.796 4.550 -0.014 0.000 0.344 71 Y C 2.442 178.320 175.900 -0.037 0.000 1.323 71 Y CA -0.205 57.846 58.100 -0.082 0.000 1.526 71 Y CB -0.243 38.220 38.460 0.005 0.000 1.603 71 Y HN 0.169 nan 8.280 nan 0.000 0.563 72 T N -0.696 113.970 114.554 0.186 0.000 2.770 72 T HA -0.163 4.176 4.350 -0.018 0.000 0.263 72 T C 1.699 176.458 174.700 0.098 0.000 1.039 72 T CA 1.557 63.710 62.100 0.089 0.000 1.142 72 T CB -0.170 68.725 68.868 0.046 0.000 0.868 72 T HN 0.482 nan 8.240 nan 0.000 0.435 73 Q N 1.319 121.193 119.800 0.124 0.000 1.990 73 Q HA 0.173 4.502 4.340 -0.018 0.000 0.200 73 Q C 1.075 177.167 176.000 0.153 0.000 0.980 73 Q CA 1.663 57.533 55.803 0.111 0.000 0.832 73 Q CB -0.647 28.142 28.738 0.085 0.000 0.897 73 Q HN 0.496 nan 8.270 nan 0.000 0.427 74 G N -1.114 107.828 108.800 0.236 0.000 2.947 74 G HA2 0.625 4.574 3.960 -0.018 0.000 0.293 74 G HA3 0.625 4.574 3.960 -0.018 0.000 0.293 74 G C -1.547 173.527 174.900 0.290 0.000 1.243 74 G CA -0.306 44.951 45.100 0.261 0.000 0.802 74 G HN 0.301 nan 8.290 nan 0.000 0.560 75 K N -1.367 119.169 120.400 0.226 0.000 2.579 75 K HA 0.598 4.907 4.320 -0.018 0.000 0.284 75 K C -1.572 175.037 176.600 0.016 0.000 0.990 75 K CA -1.072 55.212 56.287 -0.006 0.000 0.880 75 K CB 2.103 34.568 32.500 -0.058 0.000 1.488 75 K HN 0.950 nan 8.250 nan 0.000 0.425 76 W N 0.179 121.391 121.300 -0.148 0.000 3.118 76 W HA 0.574 5.223 4.660 -0.018 0.000 0.328 76 W C -1.552 174.966 176.519 -0.002 0.000 1.239 76 W CA -0.678 56.583 57.345 -0.139 0.000 1.176 76 W CB 1.144 30.349 29.460 -0.426 0.000 1.433 76 W HN 0.654 nan 8.180 nan 0.000 0.562 77 E N 0.505 121.030 120.200 0.542 0.000 2.256 77 E HA 0.719 5.058 4.350 -0.018 0.000 0.267 77 E C -0.177 176.692 176.600 0.449 0.000 0.892 77 E CA -0.677 56.000 56.400 0.461 0.000 0.775 77 E CB 2.738 32.589 29.700 0.252 0.000 1.207 77 E HN 0.717 nan 8.360 nan 0.000 0.420 78 G N 1.166 110.200 108.800 0.390 0.000 2.634 78 G HA2 0.395 4.344 3.960 -0.018 0.000 0.309 78 G HA3 0.395 4.344 3.960 -0.018 0.000 0.309 78 G C -1.452 173.556 174.900 0.179 0.000 1.299 78 G CA -0.683 44.551 45.100 0.223 0.000 0.798 78 G HN 0.404 nan 8.290 nan 0.000 0.490 79 E N -0.169 120.108 120.200 0.128 0.000 2.210 79 E HA 0.487 4.827 4.350 -0.018 0.000 0.266 79 E C -0.614 176.074 176.600 0.146 0.000 0.883 79 E CA -0.570 55.908 56.400 0.129 0.000 0.761 79 E CB 2.740 32.506 29.700 0.110 0.000 1.156 79 E HN 0.277 nan 8.360 nan 0.000 0.412 80 L N 2.079 123.388 121.223 0.143 0.000 2.395 80 L HA 0.666 4.995 4.340 -0.018 0.000 0.269 80 L C 0.639 177.596 176.870 0.144 0.000 1.133 80 L CA 0.021 54.946 54.840 0.142 0.000 0.812 80 L CB 0.958 43.089 42.059 0.119 0.000 1.125 80 L HN 0.729 nan 8.230 nan 0.000 0.452 81 G N 0.402 109.294 108.800 0.152 0.000 2.495 81 G HA2 0.540 4.489 3.960 -0.018 0.000 0.294 81 G HA3 0.540 4.489 3.960 -0.018 0.000 0.294 81 G C -1.246 173.723 174.900 0.114 0.000 1.397 81 G CA -0.142 45.016 45.100 0.096 0.000 0.790 81 G HN 0.578 nan 8.290 nan 0.000 0.486 82 T N -2.005 112.576 114.554 0.044 0.000 2.916 82 T HA 0.809 5.148 4.350 -0.018 0.000 0.292 82 T C -1.336 173.450 174.700 0.145 0.000 1.064 82 T CA -0.610 61.551 62.100 0.101 0.000 1.011 82 T CB 2.898 71.798 68.868 0.053 0.000 1.152 82 T HN 0.740 nan 8.240 nan 0.000 0.510 83 D N -0.461 120.045 120.400 0.177 0.000 2.755 83 D HA 0.276 4.905 4.640 -0.018 0.000 0.277 83 D C -1.116 175.280 176.300 0.159 0.000 1.261 83 D CA -0.664 53.457 54.000 0.201 0.000 0.759 83 D CB 1.419 42.410 40.800 0.319 0.000 1.279 83 D HN 0.705 nan 8.370 nan 0.000 0.420 84 L N 0.922 122.228 121.223 0.140 0.000 2.380 84 L HA 0.518 4.847 4.340 -0.018 0.000 0.273 84 L C -0.081 176.861 176.870 0.120 0.000 1.138 84 L CA -0.523 54.383 54.840 0.110 0.000 0.832 84 L CB 0.985 43.096 42.059 0.086 0.000 1.124 84 L HN 0.086 nan 8.230 nan 0.000 0.454 85 V N 2.123 122.112 119.914 0.126 0.000 2.789 85 V HA 0.569 4.678 4.120 -0.018 0.000 0.311 85 V C -0.287 175.871 176.094 0.106 0.000 1.073 85 V CA -0.416 61.964 62.300 0.132 0.000 0.921 85 V CB 2.165 34.108 31.823 0.199 0.000 1.009 85 V HN 0.861 nan 8.190 nan 0.000 0.426 86 S N 3.612 119.350 115.700 0.064 0.000 2.627 86 S HA 0.742 5.201 4.470 -0.018 0.000 0.283 86 S C -0.871 173.739 174.600 0.017 0.000 1.127 86 S CA -0.585 57.642 58.200 0.045 0.000 0.863 86 S CB 2.041 65.255 63.200 0.024 0.000 1.121 86 S HN 0.555 nan 8.310 nan 0.000 0.479 87 I N 2.501 123.080 120.570 0.016 0.000 2.495 87 I HA 0.275 4.434 4.170 -0.018 0.000 0.277 87 I C -2.096 174.006 176.117 -0.026 0.000 1.045 87 I CA -2.180 59.121 61.300 0.003 0.000 1.135 87 I CB 1.847 39.861 38.000 0.024 0.000 1.241 87 I HN 0.382 nan 8.210 nan 0.000 0.469 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.601 177.678 177.300 -0.373 0.000 1.154 88 P CA 1.612 64.562 63.100 -0.249 0.000 0.872 88 P CB 0.041 31.545 31.700 -0.328 0.000 0.790 89 H N -1.404 117.689 119.070 0.037 0.000 2.533 89 H HA 0.501 5.060 4.556 0.005 0.000 0.281 89 H C 1.009 176.362 175.328 0.042 0.000 1.238 89 H CA 0.096 56.167 56.048 0.039 0.000 1.024 89 H CB -0.106 29.680 29.762 0.040 0.000 1.604 89 H HN 0.127 nan 8.280 nan 0.000 0.531 90 G N 0.959 109.806 108.800 0.080 0.000 3.183 90 G HA2 0.298 4.247 3.960 -0.018 0.000 0.247 90 G HA3 0.298 4.247 3.960 -0.018 0.000 0.247 90 G C -2.596 172.338 174.900 0.057 0.000 1.211 90 G CA -1.201 43.947 45.100 0.080 0.000 0.835 90 G HN -0.058 nan 8.290 nan 0.000 0.604 91 P HA 0.099 nan 4.420 nan 0.000 0.269 91 P C -0.774 176.537 177.300 0.018 0.000 1.215 91 P CA -0.115 63.007 63.100 0.036 0.000 0.780 91 P CB 0.888 32.603 31.700 0.026 0.000 0.898 92 N N 2.028 120.736 118.700 0.012 0.000 3.124 92 N HA 0.249 4.979 4.740 -0.018 0.000 0.284 92 N C -0.558 174.952 175.510 -0.001 0.000 1.209 92 N CA -0.300 52.751 53.050 0.002 0.000 1.149 92 N CB -0.869 37.619 38.487 0.001 0.000 1.434 92 N HN 0.232 nan 8.380 nan 0.000 0.529 93 V N -1.665 118.249 119.914 -0.002 0.000 3.188 93 V HA 0.735 4.844 4.120 -0.018 0.000 0.305 93 V C -0.318 175.774 176.094 -0.002 0.000 1.232 93 V CA -0.818 61.478 62.300 -0.007 0.000 1.043 93 V CB 1.800 33.611 31.823 -0.020 0.000 1.068 93 V HN 0.126 nan 8.190 nan 0.000 0.439 94 T N 1.874 116.426 114.554 -0.004 0.000 2.881 94 T HA 0.782 5.122 4.350 -0.018 0.000 0.290 94 T C -0.542 174.153 174.700 -0.008 0.000 1.000 94 T CA -0.289 61.816 62.100 0.009 0.000 0.978 94 T CB 1.506 70.385 68.868 0.019 0.000 0.997 94 T HN 1.635 nan 8.240 nan 0.000 0.443 95 V N 1.050 120.961 119.914 -0.005 0.000 3.040 95 V HA 0.760 4.870 4.120 -0.018 0.000 0.312 95 V C -0.489 175.611 176.094 0.011 0.000 1.115 95 V CA -1.563 60.713 62.300 -0.041 0.000 0.998 95 V CB 2.026 33.753 31.823 -0.160 0.000 1.042 95 V HN 0.841 nan 8.190 nan 0.000 0.433 96 R N 1.817 122.318 120.500 0.002 0.000 2.207 96 R HA 0.798 5.127 4.340 -0.018 0.000 0.334 96 R C -0.305 176.022 176.300 0.045 0.000 1.013 96 R CA 0.330 56.456 56.100 0.042 0.000 0.858 96 R CB 0.881 31.198 30.300 0.029 0.000 1.094 96 R HN 1.270 nan 8.270 nan 0.000 0.457 97 A N 3.983 126.876 122.820 0.121 0.000 2.430 97 A HA 0.399 4.709 4.320 -0.018 0.000 0.300 97 A C -0.983 176.733 177.584 0.220 0.000 1.124 97 A CA -1.053 51.083 52.037 0.165 0.000 0.766 97 A CB 1.263 20.436 19.000 0.288 0.000 1.328 97 A HN 0.903 nan 8.150 nan 0.000 0.424 98 N N -0.323 118.510 118.700 0.221 0.000 2.518 98 N HA 0.484 5.213 4.740 -0.018 0.000 0.266 98 N C -1.025 174.665 175.510 0.299 0.000 1.196 98 N CA 0.466 53.644 53.050 0.213 0.000 0.947 98 N CB 0.558 39.154 38.487 0.181 0.000 1.098 98 N HN 0.494 nan 8.380 nan 0.000 0.450 99 I N 1.064 121.756 120.570 0.204 0.000 2.571 99 I HA 0.350 4.510 4.170 -0.018 0.000 0.289 99 I C -0.724 175.415 176.117 0.037 0.000 1.115 99 I CA -0.939 60.404 61.300 0.072 0.000 1.045 99 I CB 1.979 39.980 38.000 0.002 0.000 1.238 99 I HN 0.463 nan 8.210 nan 0.000 0.424 100 A N 5.037 127.811 122.820 -0.076 0.000 2.279 100 A HA 0.762 5.071 4.320 -0.018 0.000 0.306 100 A C 0.291 177.755 177.584 -0.201 0.000 1.300 100 A CA -0.418 51.576 52.037 -0.072 0.000 0.925 100 A CB 0.458 19.422 19.000 -0.059 0.000 1.152 100 A HN 0.805 nan 8.150 nan 0.000 0.544 101 A N 4.041 126.843 122.820 -0.030 0.000 2.350 101 A HA 0.523 4.832 4.320 -0.018 0.000 0.293 101 A C 0.142 177.677 177.584 -0.081 0.000 1.231 101 A CA -0.282 51.752 52.037 -0.005 0.000 0.883 101 A CB -0.442 18.607 19.000 0.081 0.000 1.133 101 A HN 0.771 nan 8.150 nan 0.000 0.533 102 I N 3.484 123.951 120.570 -0.172 0.000 2.517 102 I HA 0.065 4.224 4.170 -0.018 0.000 0.285 102 I C 1.525 177.643 176.117 0.001 0.000 1.106 102 I CA 0.351 61.571 61.300 -0.133 0.000 1.402 102 I CB 1.023 38.901 38.000 -0.203 0.000 1.399 102 I HN 0.853 nan 8.210 nan 0.000 0.535 103 T N 1.114 115.700 114.554 0.053 0.000 2.969 103 T HA 0.282 4.622 4.350 -0.018 0.000 0.250 103 T C 0.479 175.229 174.700 0.085 0.000 1.021 103 T CA -0.118 62.004 62.100 0.036 0.000 1.003 103 T CB 0.291 69.175 68.868 0.028 0.000 1.040 103 T HN 0.555 nan 8.240 nan 0.000 0.492 104 E N 1.124 121.415 120.200 0.152 0.000 2.331 104 E HA 0.604 4.944 4.350 -0.018 0.000 0.275 104 E C -1.362 175.391 176.600 0.256 0.000 0.895 104 E CA -0.819 55.689 56.400 0.180 0.000 0.753 104 E CB 2.433 32.215 29.700 0.135 0.000 1.216 104 E HN 0.397 nan 8.360 nan 0.000 0.434 105 S N 1.198 117.068 115.700 0.284 0.000 2.570 105 S HA 0.632 5.091 4.470 -0.018 0.000 0.270 105 S C -1.597 173.174 174.600 0.285 0.000 1.149 105 S CA -1.001 57.380 58.200 0.302 0.000 0.837 105 S CB 2.235 65.631 63.200 0.326 0.000 1.124 105 S HN 0.475 nan 8.310 nan 0.000 0.465 106 D N 0.161 120.721 120.400 0.266 0.000 2.602 106 D HA 0.421 5.050 4.640 -0.018 0.000 0.245 106 D C -0.802 175.648 176.300 0.251 0.000 1.325 106 D CA -0.415 53.724 54.000 0.232 0.000 0.952 106 D CB 0.771 41.674 40.800 0.171 0.000 1.317 106 D HN 0.728 nan 8.370 nan 0.000 0.577 107 K N 2.025 122.580 120.400 0.259 0.000 3.088 107 K HA -0.264 4.045 4.320 -0.018 0.000 0.273 107 K C 0.197 176.950 176.600 0.255 0.000 1.111 107 K CA 0.694 57.126 56.287 0.241 0.000 0.803 107 K CB -1.339 31.271 32.500 0.183 0.000 1.226 107 K HN 0.456 nan 8.250 nan 0.000 0.485 108 F N 0.339 120.340 119.950 0.086 0.000 2.289 108 F HA 0.247 4.766 4.527 -0.014 0.000 0.280 108 F C 0.743 176.497 175.800 -0.076 0.000 1.045 108 F CA 0.152 58.136 58.000 -0.027 0.000 1.236 108 F CB 0.224 39.135 39.000 -0.148 0.000 1.116 108 F HN -0.061 nan 8.300 nan 0.000 0.550 109 F N 1.894 121.802 119.950 -0.070 0.000 2.506 109 F HA 0.251 4.765 4.527 -0.021 0.000 0.351 109 F C 0.101 175.763 175.800 -0.229 0.000 1.136 109 F CA -0.099 57.654 58.000 -0.411 0.000 1.298 109 F CB 0.244 39.011 39.000 -0.389 0.000 1.145 109 F HN -0.244 nan 8.300 nan 0.000 0.593 110 I N 2.349 122.682 120.570 -0.396 0.000 2.378 110 I HA 0.140 4.300 4.170 -0.018 0.000 0.291 110 I C -0.047 175.687 176.117 -0.639 0.000 0.992 110 I CA -0.665 60.387 61.300 -0.413 0.000 1.154 110 I CB 1.432 39.211 38.000 -0.368 0.000 1.315 110 I HN 0.596 nan 8.210 nan 0.000 0.448 111 N N 4.806 122.867 118.700 -1.066 0.000 2.440 111 N HA 0.045 4.774 4.740 -0.018 0.000 0.265 111 N C 1.074 176.248 175.510 -0.560 0.000 1.239 111 N CA 1.008 53.371 53.050 -1.145 0.000 0.909 111 N CB 0.454 38.104 38.487 -1.394 0.000 1.066 111 N HN 1.002 nan 8.380 nan 0.000 0.474 112 G N 1.861 110.398 108.800 -0.438 0.000 2.179 112 G HA2 -0.354 3.595 3.960 -0.018 0.000 0.260 112 G HA3 -0.354 3.595 3.960 -0.018 0.000 0.260 112 G C 0.902 175.642 174.900 -0.267 0.000 0.977 112 G CA 0.602 45.524 45.100 -0.298 0.000 0.641 112 G HN 0.782 nan 8.290 nan 0.000 0.533 113 S N 0.078 115.556 115.700 -0.370 0.000 2.453 113 S HA 0.011 4.470 4.470 -0.018 0.000 0.231 113 S C 1.370 175.851 174.600 -0.199 0.000 1.005 113 S CA 1.353 59.378 58.200 -0.291 0.000 0.949 113 S CB -0.209 62.635 63.200 -0.593 0.000 0.774 113 S HN 1.640 nan 8.310 nan 0.000 0.510 114 N N 0.575 119.064 118.700 -0.352 0.000 2.850 114 N HA -0.118 4.611 4.740 -0.018 0.000 0.249 114 N C -0.463 174.750 175.510 -0.495 0.000 1.060 114 N CA 1.445 54.285 53.050 -0.350 0.000 0.825 114 N CB -1.839 36.540 38.487 -0.180 0.000 1.132 114 N HN 0.889 nan 8.380 nan 0.000 0.564 115 W N -0.906 120.147 121.300 -0.412 0.000 2.706 115 W HA 0.693 5.334 4.660 -0.032 0.000 0.346 115 W C 0.103 176.530 176.519 -0.154 0.000 1.071 115 W CA -0.685 56.436 57.345 -0.374 0.000 1.206 115 W CB 0.603 29.923 29.460 -0.234 0.000 1.413 115 W HN -0.064 nan 8.180 nan 0.000 0.542 116 E N 1.248 121.602 120.200 0.255 0.000 2.562 116 E HA 0.355 4.694 4.350 -0.018 0.000 0.214 116 E C 0.554 177.418 176.600 0.441 0.000 0.979 116 E CA 0.022 56.543 56.400 0.202 0.000 1.002 116 E CB 1.444 31.160 29.700 0.027 0.000 1.048 116 E HN 0.640 nan 8.360 nan 0.000 0.488 117 G N 0.113 109.233 108.800 0.533 0.000 2.606 117 G HA2 0.608 4.557 3.960 -0.018 0.000 0.300 117 G HA3 0.608 4.557 3.960 -0.018 0.000 0.300 117 G C -1.796 173.242 174.900 0.230 0.000 1.360 117 G CA -0.695 44.620 45.100 0.358 0.000 0.783 117 G HN 0.064 nan 8.290 nan 0.000 0.484 118 I N -0.423 120.234 120.570 0.146 0.000 2.686 118 I HA 0.669 4.828 4.170 -0.018 0.000 0.295 118 I C -1.634 174.593 176.117 0.185 0.000 1.114 118 I CA -1.233 60.111 61.300 0.073 0.000 1.038 118 I CB 2.163 40.277 38.000 0.190 0.000 1.238 118 I HN 0.463 nan 8.210 nan 0.000 0.420 119 L N 7.722 128.995 121.223 0.084 0.000 2.313 119 L HA 0.631 4.960 4.340 -0.018 0.000 0.273 119 L C -0.020 176.861 176.870 0.018 0.000 1.028 119 L CA -0.058 54.818 54.840 0.059 0.000 0.871 119 L CB 0.948 42.901 42.059 -0.175 0.000 1.242 119 L HN 0.631 nan 8.230 nan 0.000 0.434 120 G N 5.074 113.946 108.800 0.120 0.000 2.372 120 G HA2 0.348 4.297 3.960 -0.018 0.000 0.286 120 G HA3 0.348 4.297 3.960 -0.018 0.000 0.286 120 G C 0.490 175.417 174.900 0.045 0.000 1.153 120 G CA -0.371 44.792 45.100 0.104 0.000 0.985 120 G HN 0.741 nan 8.290 nan 0.000 0.429 121 L N 1.990 123.198 121.223 -0.024 0.000 2.592 121 L HA 0.238 4.567 4.340 -0.018 0.000 0.227 121 L C 1.937 178.812 176.870 0.008 0.000 1.127 121 L CA -0.108 54.679 54.840 -0.088 0.000 0.884 121 L CB -0.105 41.725 42.059 -0.382 0.000 1.065 121 L HN 0.581 nan 8.230 nan 0.000 0.457 122 A N -0.891 121.922 122.820 -0.012 0.000 2.251 122 A HA 0.377 4.686 4.320 -0.018 0.000 0.278 122 A C -0.631 176.751 177.584 -0.337 0.000 1.206 122 A CA -0.211 51.652 52.037 -0.291 0.000 0.822 122 A CB 0.009 18.920 19.000 -0.148 0.000 1.187 122 A HN 0.099 nan 8.150 nan 0.000 0.504 123 Y N -1.346 118.855 120.300 -0.166 0.000 2.300 123 Y HA 0.386 4.926 4.550 -0.016 0.000 0.328 123 Y C 1.689 177.577 175.900 -0.021 0.000 1.270 123 Y CA 0.282 58.347 58.100 -0.059 0.000 1.352 123 Y CB 0.673 39.100 38.460 -0.055 0.000 1.286 123 Y HN 0.683 nan 8.280 nan 0.000 0.536 124 A N 0.910 123.846 122.820 0.193 0.000 1.986 124 A HA -0.282 4.027 4.320 -0.018 0.000 0.220 124 A C 2.019 179.652 177.584 0.082 0.000 1.171 124 A CA 2.036 54.141 52.037 0.114 0.000 0.640 124 A CB -0.840 18.223 19.000 0.106 0.000 0.811 124 A HN 0.968 nan 8.150 nan 0.000 0.451 125 E N 0.103 120.363 120.200 0.101 0.000 2.219 125 E HA -0.196 4.144 4.350 -0.018 0.000 0.198 125 E C 1.470 178.100 176.600 0.049 0.000 0.998 125 E CA 1.562 58.006 56.400 0.073 0.000 0.818 125 E CB -0.278 29.481 29.700 0.097 0.000 0.741 125 E HN 0.854 nan 8.360 nan 0.000 0.477 126 I N -2.790 117.781 120.570 0.000 0.000 3.941 126 I HA 0.423 4.582 4.170 -0.018 0.000 0.335 126 I C 0.467 176.533 176.117 -0.084 0.000 1.402 126 I CA -0.632 60.610 61.300 -0.096 0.000 1.112 126 I CB 0.519 38.312 38.000 -0.345 0.000 1.043 126 I HN -0.081 nan 8.210 nan 0.000 0.395 127 A N 1.836 124.642 122.820 -0.024 0.000 2.351 127 A HA 0.682 4.991 4.320 -0.018 0.000 0.257 127 A C 0.033 177.601 177.584 -0.027 0.000 1.087 127 A CA -0.353 51.680 52.037 -0.006 0.000 0.798 127 A CB 0.485 19.511 19.000 0.044 0.000 1.033 127 A HN 0.328 nan 8.150 nan 0.000 0.488 128 R N 1.176 121.652 120.500 -0.040 0.000 2.732 128 R HA 0.405 4.735 4.340 -0.018 0.000 0.278 128 R C -2.302 174.007 176.300 0.016 0.000 0.976 128 R CA -2.372 53.695 56.100 -0.054 0.000 0.963 128 R CB 0.516 30.713 30.300 -0.172 0.000 1.150 128 R HN 0.380 nan 8.270 nan 0.000 0.478 129 P HA -0.115 nan 4.420 nan 0.000 0.218 129 P C -0.393 176.911 177.300 0.008 0.000 1.149 129 P CA 1.456 64.566 63.100 0.017 0.000 0.817 129 P CB 0.353 32.076 31.700 0.038 0.000 0.785 130 D N -3.359 117.051 120.400 0.016 0.000 2.768 130 D HA 0.034 4.663 4.640 -0.018 0.000 0.327 130 D C -0.381 175.933 176.300 0.023 0.000 1.302 130 D CA -0.644 53.364 54.000 0.014 0.000 0.897 130 D CB -0.503 40.307 40.800 0.016 0.000 1.420 130 D HN -0.183 nan 8.370 nan 0.000 0.494 131 D N -1.196 119.217 120.400 0.023 0.000 2.378 131 D HA -0.065 4.565 4.640 -0.018 0.000 0.227 131 D C 1.162 177.484 176.300 0.037 0.000 1.012 131 D CA 0.886 54.906 54.000 0.033 0.000 0.905 131 D CB -0.302 40.516 40.800 0.029 0.000 0.895 131 D HN 0.264 nan 8.370 nan 0.000 0.532 132 S N -0.722 114.998 115.700 0.034 0.000 2.528 132 S HA 0.016 4.475 4.470 -0.018 0.000 0.219 132 S C 0.772 175.399 174.600 0.044 0.000 0.985 132 S CA -0.610 57.611 58.200 0.034 0.000 0.914 132 S CB -0.385 62.831 63.200 0.028 0.000 0.776 132 S HN 0.237 nan 8.310 nan 0.000 0.526 133 L N 3.380 124.635 121.223 0.054 0.000 2.334 133 L HA 0.386 4.715 4.340 -0.018 0.000 0.286 133 L C 0.167 177.085 176.870 0.080 0.000 1.108 133 L CA -0.281 54.601 54.840 0.070 0.000 0.875 133 L CB 0.051 42.159 42.059 0.083 0.000 1.246 133 L HN 0.275 nan 8.230 nan 0.000 0.439 134 E N 6.248 126.491 120.200 0.072 0.000 2.585 134 E HA 0.037 4.376 4.350 -0.018 0.000 0.252 134 E C -2.125 174.533 176.600 0.097 0.000 0.981 134 E CA -1.227 55.216 56.400 0.071 0.000 0.943 134 E CB 0.530 30.256 29.700 0.045 0.000 0.923 134 E HN 0.440 nan 8.360 nan 0.000 0.486 135 P HA -0.029 nan 4.420 nan 0.000 0.272 135 P C -0.036 177.347 177.300 0.137 0.000 1.230 135 P CA -0.239 62.947 63.100 0.143 0.000 0.788 135 P CB 0.386 32.160 31.700 0.124 0.000 0.949 136 F N 1.608 121.572 119.950 0.023 0.000 2.043 136 F HA -0.250 4.268 4.527 -0.015 0.000 0.297 136 F C 2.029 177.789 175.800 -0.066 0.000 1.121 136 F CA 1.602 59.558 58.000 -0.074 0.000 1.199 136 F CB -0.865 37.994 39.000 -0.235 0.000 0.968 136 F HN 0.206 nan 8.300 nan 0.000 0.478 137 F N 1.385 121.265 119.950 -0.116 0.000 2.161 137 F HA -0.245 4.270 4.527 -0.020 0.000 0.300 137 F C 2.405 178.085 175.800 -0.200 0.000 1.089 137 F CA 2.170 60.043 58.000 -0.211 0.000 1.282 137 F CB -0.620 38.340 39.000 -0.067 0.000 1.010 137 F HN 0.072 nan 8.300 nan 0.000 0.485 138 D N -0.846 119.565 120.400 0.017 0.000 2.117 138 D HA -0.150 4.479 4.640 -0.018 0.000 0.197 138 D C 2.373 178.584 176.300 -0.149 0.000 0.987 138 D CA 1.637 55.632 54.000 -0.008 0.000 0.829 138 D CB -0.161 40.675 40.800 0.060 0.000 0.961 138 D HN 0.257 nan 8.370 nan 0.000 0.460 139 S N 0.909 116.478 115.700 -0.219 0.000 2.368 139 S HA -0.136 4.323 4.470 -0.018 0.000 0.225 139 S C 1.924 176.298 174.600 -0.376 0.000 1.030 139 S CA 0.345 58.394 58.200 -0.252 0.000 0.999 139 S CB -0.219 62.836 63.200 -0.241 0.000 0.844 139 S HN 0.150 nan 8.310 nan 0.000 0.459 140 L N 1.900 122.743 121.223 -0.633 0.000 2.017 140 L HA -0.047 4.283 4.340 -0.018 0.000 0.208 140 L C 2.207 178.797 176.870 -0.466 0.000 1.073 140 L CA 1.658 56.095 54.840 -0.672 0.000 0.745 140 L CB -0.744 40.703 42.059 -1.020 0.000 0.894 140 L HN 0.127 nan 8.230 nan 0.000 0.432 141 V N -0.286 119.351 119.914 -0.462 0.000 2.343 141 V HA -0.284 3.826 4.120 -0.018 0.000 0.247 141 V C 2.579 178.560 176.094 -0.189 0.000 1.051 141 V CA 2.043 64.175 62.300 -0.280 0.000 1.036 141 V CB -0.642 31.084 31.823 -0.162 0.000 0.654 141 V HN 0.463 nan 8.190 nan 0.000 0.451 142 K N -0.395 119.904 120.400 -0.168 0.000 2.097 142 K HA -0.158 4.151 4.320 -0.018 0.000 0.205 142 K C 2.151 178.669 176.600 -0.136 0.000 1.050 142 K CA 1.341 57.551 56.287 -0.127 0.000 0.938 142 K CB -0.139 32.305 32.500 -0.093 0.000 0.718 142 K HN 0.529 nan 8.250 nan 0.000 0.442 143 Q N 0.125 119.835 119.800 -0.150 0.000 2.398 143 Q HA -0.019 4.310 4.340 -0.018 0.000 0.204 143 Q C 0.816 176.759 176.000 -0.095 0.000 0.932 143 Q CA 0.822 56.555 55.803 -0.116 0.000 0.916 143 Q CB 0.595 29.263 28.738 -0.116 0.000 1.024 143 Q HN 0.345 nan 8.270 nan 0.000 0.504 144 T N -3.773 110.709 114.554 -0.120 0.000 2.724 144 T HA 0.287 4.626 4.350 -0.018 0.000 0.274 144 T C -0.096 174.562 174.700 -0.070 0.000 0.984 144 T CA -0.778 61.304 62.100 -0.031 0.000 1.024 144 T CB 0.876 69.715 68.868 -0.048 0.000 1.320 144 T HN -0.015 nan 8.240 nan 0.000 0.555 145 H N -0.909 118.127 119.070 -0.057 0.000 2.505 145 H HA 0.508 5.053 4.556 -0.018 0.000 0.289 145 H C 0.033 175.343 175.328 -0.030 0.000 1.052 145 H CA -0.303 55.724 56.048 -0.035 0.000 1.156 145 H CB -0.331 29.419 29.762 -0.019 0.000 1.507 145 H HN 0.289 nan 8.280 nan 0.000 0.548 146 V N 2.927 122.854 119.914 0.021 0.000 2.521 146 V HA 0.076 4.185 4.120 -0.018 0.000 0.286 146 V C -1.770 174.335 176.094 0.019 0.000 1.034 146 V CA -1.548 60.754 62.300 0.004 0.000 1.045 146 V CB 0.769 32.542 31.823 -0.082 0.000 0.974 146 V HN 0.220 nan 8.190 nan 0.000 0.480 147 P HA 0.019 nan 4.420 nan 0.000 0.267 147 P C -0.002 177.407 177.300 0.181 0.000 1.200 147 P CA -0.128 63.036 63.100 0.106 0.000 0.772 147 P CB 0.274 32.042 31.700 0.113 0.000 0.855 148 N N 3.094 121.909 118.700 0.192 0.000 3.027 148 N HA 0.161 4.890 4.740 -0.018 0.000 0.309 148 N C -0.855 174.862 175.510 0.345 0.000 1.222 148 N CA 0.357 53.604 53.050 0.330 0.000 1.187 148 N CB -1.157 37.470 38.487 0.234 0.000 1.458 148 N HN 0.337 nan 8.380 nan 0.000 0.535 149 L N 1.328 122.806 121.223 0.424 0.000 2.724 149 L HA 0.585 4.915 4.340 -0.018 0.000 0.258 149 L C -1.885 175.172 176.870 0.312 0.000 0.967 149 L CA -0.922 54.045 54.840 0.212 0.000 0.891 149 L CB 1.043 43.163 42.059 0.101 0.000 1.456 149 L HN 0.140 nan 8.230 nan 0.000 0.416 150 F N 1.042 120.970 119.950 -0.036 0.000 2.645 150 F HA 0.897 5.412 4.527 -0.020 0.000 0.310 150 F C -1.148 174.620 175.800 -0.053 0.000 1.102 150 F CA -0.357 57.622 58.000 -0.034 0.000 0.952 150 F CB 1.664 40.572 39.000 -0.152 0.000 1.326 150 F HN 0.503 nan 8.300 nan 0.000 0.456 151 S N 1.842 117.593 115.700 0.085 0.000 2.569 151 S HA 0.873 5.332 4.470 -0.018 0.000 0.280 151 S C -1.639 172.989 174.600 0.047 0.000 1.111 151 S CA -0.859 57.252 58.200 -0.147 0.000 0.887 151 S CB 1.955 64.883 63.200 -0.453 0.000 1.095 151 S HN 0.886 nan 8.310 nan 0.000 0.476 152 L N 1.643 122.846 121.223 -0.034 0.000 2.385 152 L HA 0.574 4.903 4.340 -0.018 0.000 0.273 152 L C -0.474 176.439 176.870 0.071 0.000 0.990 152 L CA -0.414 54.459 54.840 0.056 0.000 0.821 152 L CB 2.121 44.221 42.059 0.068 0.000 1.279 152 L HN 0.801 nan 8.230 nan 0.000 0.412 153 Q N 4.805 124.681 119.800 0.127 0.000 2.454 153 Q HA 0.470 4.799 4.340 -0.018 0.000 0.255 153 Q C -1.634 174.339 176.000 -0.046 0.000 1.034 153 Q CA -0.512 55.376 55.803 0.142 0.000 0.736 153 Q CB 1.101 29.948 28.738 0.183 0.000 1.210 153 Q HN 0.620 nan 8.270 nan 0.000 0.500 154 L N 3.222 124.360 121.223 -0.140 0.000 2.276 154 L HA 0.498 4.828 4.340 -0.018 0.000 0.286 154 L C -0.394 176.405 176.870 -0.118 0.000 1.061 154 L CA -0.768 53.852 54.840 -0.367 0.000 0.807 154 L CB 1.089 42.786 42.059 -0.604 0.000 1.177 154 L HN 0.632 nan 8.230 nan 0.000 0.429 155 C N 2.190 121.488 119.300 -0.004 0.000 2.397 155 C HA 0.654 5.103 4.460 -0.018 0.000 0.343 155 C C 1.347 176.424 174.990 0.145 0.000 1.188 155 C CA -0.657 58.392 59.018 0.053 0.000 1.992 155 C CB 1.128 28.890 27.740 0.036 0.000 2.358 155 C HN 0.995 nan 8.230 nan 0.000 0.518 156 G N 1.023 109.872 108.800 0.082 0.000 2.522 156 G HA2 0.480 4.429 3.960 -0.018 0.000 0.223 156 G HA3 0.480 4.429 3.960 -0.018 0.000 0.223 156 G C 0.142 175.090 174.900 0.079 0.000 1.565 156 G CA 0.577 45.739 45.100 0.103 0.000 1.053 156 G HN 1.145 nan 8.290 nan 0.000 0.547 166 V N -0.369 119.528 119.914 -0.029 0.000 3.136 166 V HA -0.155 3.954 4.120 -0.018 0.000 0.256 166 V C 0.376 176.447 176.094 -0.038 0.000 1.631 166 V CA 0.463 62.743 62.300 -0.033 0.000 1.553 166 V CB -0.237 31.570 31.823 -0.027 0.000 0.980 166 V HN 0.600 nan 8.190 nan 0.000 0.536 167 L N 2.955 124.153 121.223 -0.042 0.000 2.395 167 L HA 0.596 4.925 4.340 -0.018 0.000 0.269 167 L C 1.102 177.947 176.870 -0.042 0.000 1.133 167 L CA 0.193 55.006 54.840 -0.045 0.000 0.812 167 L CB 0.860 42.890 42.059 -0.048 0.000 1.125 167 L HN 1.130 nan 8.230 nan 0.000 0.452 168 A N 2.243 125.036 122.820 -0.045 0.000 2.540 168 A HA 0.251 4.561 4.320 -0.018 0.000 0.239 168 A C 0.455 178.011 177.584 -0.048 0.000 1.061 168 A CA -0.188 51.825 52.037 -0.040 0.000 0.758 168 A CB -0.066 18.912 19.000 -0.038 0.000 0.991 168 A HN 0.746 nan 8.150 nan 0.000 0.502 169 S N 1.559 117.235 115.700 -0.041 0.000 2.565 169 S HA 0.548 5.007 4.470 -0.018 0.000 0.274 169 S C 0.116 174.677 174.600 -0.064 0.000 1.309 169 S CA -0.041 58.127 58.200 -0.054 0.000 1.043 169 S CB 0.856 64.037 63.200 -0.032 0.000 0.939 169 S HN 1.808 nan 8.310 nan 0.000 0.504 170 V N -0.433 119.412 119.914 -0.116 0.000 3.046 170 V HA 1.048 5.158 4.120 -0.018 0.000 0.316 170 V C 0.323 176.395 176.094 -0.037 0.000 1.104 170 V CA -0.354 61.895 62.300 -0.085 0.000 1.006 170 V CB 1.279 32.979 31.823 -0.205 0.000 1.058 170 V HN 1.234 nan 8.190 nan 0.000 0.440 171 G N -0.936 107.930 108.800 0.111 0.000 2.725 171 G HA2 0.942 4.891 3.960 -0.018 0.000 0.288 171 G HA3 0.942 4.891 3.960 -0.018 0.000 0.288 171 G C -0.482 174.527 174.900 0.182 0.000 1.399 171 G CA -0.312 44.855 45.100 0.111 0.000 0.859 171 G HN 1.709 nan 8.290 nan 0.000 0.479 172 G N -1.365 107.483 108.800 0.080 0.000 2.340 172 G HA2 0.597 4.546 3.960 -0.018 0.000 0.299 172 G HA3 0.597 4.546 3.960 -0.018 0.000 0.299 172 G C -1.379 173.520 174.900 -0.002 0.000 1.291 172 G CA -0.055 45.047 45.100 0.004 0.000 0.841 172 G HN 1.205 nan 8.290 nan 0.000 0.500 173 S N -0.403 115.297 115.700 0.000 0.000 2.547 173 S HA 0.659 5.119 4.470 -0.018 0.000 0.281 173 S C -0.583 174.055 174.600 0.063 0.000 1.118 173 S CA -0.515 57.707 58.200 0.037 0.000 0.947 173 S CB 1.734 64.968 63.200 0.057 0.000 1.053 173 S HN 0.813 nan 8.310 nan 0.000 0.482 174 M N 4.486 124.128 119.600 0.069 0.000 2.043 174 M HA 0.485 4.954 4.480 -0.018 0.000 0.322 174 M C -1.704 174.677 176.300 0.135 0.000 0.962 174 M CA -0.661 54.694 55.300 0.091 0.000 0.927 174 M CB 0.197 32.818 32.600 0.034 0.000 1.466 174 M HN 0.453 nan 8.290 nan 0.000 0.412 175 I N 6.611 127.293 120.570 0.187 0.000 2.291 175 I HA 0.252 4.411 4.170 -0.018 0.000 0.292 175 I C -0.133 176.123 176.117 0.232 0.000 1.064 175 I CA -0.401 61.016 61.300 0.195 0.000 1.269 175 I CB 0.215 38.351 38.000 0.226 0.000 1.418 175 I HN 0.617 nan 8.210 nan 0.000 0.485 176 I N 5.336 126.037 120.570 0.218 0.000 2.325 176 I HA 0.319 4.479 4.170 -0.018 0.000 0.291 176 I C 1.274 177.537 176.117 0.244 0.000 1.019 176 I CA 0.111 61.582 61.300 0.285 0.000 1.302 176 I CB 0.622 38.761 38.000 0.231 0.000 1.401 176 I HN 0.874 nan 8.210 nan 0.000 0.485 177 G N 4.365 113.352 108.800 0.311 0.000 2.175 177 G HA2 -0.086 3.863 3.960 -0.018 0.000 0.244 177 G HA3 -0.086 3.863 3.960 -0.018 0.000 0.244 177 G C 0.367 175.371 174.900 0.174 0.000 0.982 177 G CA -0.069 45.165 45.100 0.223 0.000 0.641 177 G HN 1.224 nan 8.290 nan 0.000 0.527 178 G N -1.264 107.638 108.800 0.170 0.000 2.428 178 G HA2 0.584 4.533 3.960 -0.018 0.000 0.304 178 G HA3 0.584 4.533 3.960 -0.018 0.000 0.304 178 G C -1.520 173.453 174.900 0.123 0.000 1.303 178 G CA -0.419 44.760 45.100 0.132 0.000 0.825 178 G HN 0.765 nan 8.290 nan 0.000 0.484 179 I N 1.068 121.705 120.570 0.110 0.000 2.389 179 I HA 0.305 4.464 4.170 -0.018 0.000 0.288 179 I C -1.207 174.962 176.117 0.087 0.000 0.999 179 I CA -0.614 60.755 61.300 0.114 0.000 1.129 179 I CB 2.085 40.079 38.000 -0.010 0.000 1.288 179 I HN 0.342 nan 8.210 nan 0.000 0.444 180 D N 5.688 126.181 120.400 0.155 0.000 2.428 180 D HA 0.145 4.774 4.640 -0.018 0.000 0.221 180 D C 1.142 177.412 176.300 -0.049 0.000 1.123 180 D CA -0.133 53.898 54.000 0.052 0.000 0.869 180 D CB 0.583 41.405 40.800 0.037 0.000 1.032 180 D HN 0.455 nan 8.370 nan 0.000 0.506 181 H N 1.622 120.732 119.070 0.066 0.000 2.518 181 H HA -0.106 4.439 4.556 -0.017 0.000 0.292 181 H C 1.697 176.826 175.328 -0.331 0.000 1.068 181 H CA 1.235 57.205 56.048 -0.130 0.000 1.275 181 H CB 0.255 29.937 29.762 -0.134 0.000 1.375 181 H HN 0.397 nan 8.280 nan 0.000 0.563 182 S N 0.436 116.072 115.700 -0.106 0.000 2.562 182 S HA 0.027 4.487 4.470 -0.018 0.000 0.221 182 S C 1.814 176.307 174.600 -0.178 0.000 0.975 182 S CA 0.029 58.148 58.200 -0.134 0.000 0.918 182 S CB -0.348 62.809 63.200 -0.071 0.000 0.772 182 S HN 0.288 nan 8.310 nan 0.000 0.531 183 L N 0.485 121.550 121.223 -0.264 0.000 2.592 183 L HA 0.339 4.668 4.340 -0.018 0.000 0.227 183 L C 0.315 177.044 176.870 -0.235 0.000 1.127 183 L CA -0.238 54.401 54.840 -0.336 0.000 0.884 183 L CB -0.361 41.307 42.059 -0.651 0.000 1.065 183 L HN 0.587 nan 8.230 nan 0.000 0.457 184 Y N -2.256 117.860 120.300 -0.306 0.000 2.625 184 Y HA 0.684 5.222 4.550 -0.021 0.000 0.338 184 Y C -0.451 175.413 175.900 -0.059 0.000 1.123 184 Y CA -1.498 56.520 58.100 -0.136 0.000 1.046 184 Y CB 1.007 39.435 38.460 -0.053 0.000 1.299 184 Y HN -0.091 nan 8.280 nan 0.000 0.464 185 T N -0.885 113.705 114.554 0.060 0.000 2.916 185 T HA 0.809 5.149 4.350 -0.018 0.000 0.292 185 T C 0.317 175.092 174.700 0.125 0.000 1.055 185 T CA -0.297 61.778 62.100 -0.041 0.000 1.009 185 T CB 1.113 69.936 68.868 -0.074 0.000 1.118 185 T HN 2.371 nan 8.240 nan 0.000 0.497 186 G N 1.347 110.191 108.800 0.073 0.000 2.642 186 G HA2 -0.025 3.924 3.960 -0.018 0.000 0.231 186 G HA3 -0.025 3.924 3.960 -0.018 0.000 0.231 186 G C -0.253 174.778 174.900 0.219 0.000 1.338 186 G CA -0.300 44.881 45.100 0.136 0.000 0.883 186 G HN 1.277 nan 8.290 nan 0.000 0.570 187 S N -0.662 115.159 115.700 0.202 0.000 2.617 187 S HA 0.664 5.124 4.470 -0.018 0.000 0.283 187 S C 0.363 174.987 174.600 0.040 0.000 1.189 187 S CA -0.573 57.696 58.200 0.116 0.000 1.036 187 S CB 1.512 64.701 63.200 -0.020 0.000 1.014 187 S HN 0.643 nan 8.310 nan 0.000 0.522 188 L N 2.168 123.293 121.223 -0.163 0.000 2.265 188 L HA 0.370 4.699 4.340 -0.018 0.000 0.288 188 L C -1.174 175.306 176.870 -0.649 0.000 1.058 188 L CA -0.286 54.302 54.840 -0.419 0.000 0.809 188 L CB 0.522 42.250 42.059 -0.552 0.000 1.179 188 L HN 0.657 nan 8.230 nan 0.000 0.429 189 W N 3.067 123.960 121.300 -0.679 0.000 2.478 189 W HA 0.435 5.083 4.660 -0.020 0.000 0.318 189 W C -0.665 175.260 176.519 -0.990 0.000 1.062 189 W CA -0.196 56.613 57.345 -0.893 0.000 1.210 189 W CB 1.081 29.676 29.460 -1.442 0.000 1.325 189 W HN 0.228 nan 8.180 nan 0.000 0.496 190 Y N 1.568 121.717 120.300 -0.251 0.000 2.360 190 Y HA 0.509 5.049 4.550 -0.017 0.000 0.337 190 Y C 0.564 176.663 175.900 0.332 0.000 1.039 190 Y CA -0.795 57.306 58.100 0.002 0.000 1.109 190 Y CB 2.085 40.516 38.460 -0.048 0.000 1.201 190 Y HN 0.150 nan 8.280 nan 0.000 0.458 191 T N 4.701 119.595 114.554 0.567 0.000 2.856 191 T HA 0.521 4.860 4.350 -0.018 0.000 0.283 191 T C -2.849 172.033 174.700 0.303 0.000 1.008 191 T CA -2.614 59.775 62.100 0.482 0.000 0.997 191 T CB 1.092 70.210 68.868 0.415 0.000 0.992 191 T HN 0.253 nan 8.240 nan 0.000 0.454 192 P HA 0.337 nan 4.420 nan 0.000 0.275 192 P C -0.566 176.843 177.300 0.181 0.000 1.228 192 P CA -0.334 62.870 63.100 0.174 0.000 0.786 192 P CB 0.395 32.177 31.700 0.138 0.000 0.927 193 I N 3.320 123.997 120.570 0.178 0.000 2.363 193 I HA 0.156 4.316 4.170 -0.018 0.000 0.292 193 I C 1.953 178.171 176.117 0.169 0.000 1.075 193 I CA -0.045 61.385 61.300 0.218 0.000 1.333 193 I CB 0.484 38.637 38.000 0.256 0.000 1.415 193 I HN 0.437 nan 8.210 nan 0.000 0.502 194 R N 5.699 126.314 120.500 0.192 0.000 2.096 194 R HA -0.022 4.308 4.340 -0.018 0.000 0.235 194 R C 0.792 177.166 176.300 0.124 0.000 1.127 194 R CA 1.328 57.523 56.100 0.160 0.000 0.968 194 R CB 0.282 30.700 30.300 0.196 0.000 0.861 194 R HN 0.605 nan 8.270 nan 0.000 0.440 195 R N -0.140 120.467 120.500 0.178 0.000 2.643 195 R HA 0.102 4.431 4.340 -0.018 0.000 0.269 195 R C -1.640 174.742 176.300 0.137 0.000 1.037 195 R CA -0.500 55.647 56.100 0.078 0.000 0.894 195 R CB 1.564 31.836 30.300 -0.047 0.000 1.238 195 R HN 0.029 nan 8.270 nan 0.000 0.459 196 E N 4.532 124.649 120.200 -0.139 0.000 1.856 196 E HA 0.108 4.447 4.350 -0.018 0.000 0.263 196 E C -0.255 176.255 176.600 -0.149 0.000 1.137 196 E CA -0.046 56.020 56.400 -0.556 0.000 1.007 196 E CB 0.292 29.384 29.700 -1.015 0.000 1.117 196 E HN 0.480 nan 8.360 nan 0.000 0.438 197 W N 1.640 122.861 121.300 -0.132 0.000 4.565 197 W HA 0.192 4.843 4.660 -0.015 0.000 0.169 197 W C -0.385 176.117 176.519 -0.028 0.000 3.393 197 W CA -0.207 57.099 57.345 -0.065 0.000 1.387 197 W CB -0.424 28.970 29.460 -0.109 0.000 1.999 197 W HN 0.031 nan 8.180 nan 0.000 0.487 198 Y N 0.504 120.557 120.300 -0.412 0.000 2.344 198 Y HA 0.356 4.895 4.550 -0.019 0.000 0.330 198 Y C -0.216 175.604 175.900 -0.133 0.000 1.330 198 Y CA -0.555 57.312 58.100 -0.388 0.000 1.479 198 Y CB 0.075 38.128 38.460 -0.679 0.000 1.428 198 Y HN -0.155 nan 8.280 nan 0.000 0.544 199 Y N 0.970 121.455 120.300 0.309 0.000 2.714 199 Y HA 0.135 4.676 4.550 -0.016 0.000 0.333 199 Y C 0.344 176.389 175.900 0.241 0.000 1.220 199 Y CA -0.348 57.956 58.100 0.341 0.000 1.513 199 Y CB -0.118 38.562 38.460 0.367 0.000 1.435 199 Y HN 0.408 nan 8.280 nan 0.000 0.489 200 E N 2.859 123.262 120.200 0.337 0.000 2.313 200 E HA 0.452 4.792 4.350 -0.018 0.000 0.276 200 E C -0.720 176.042 176.600 0.270 0.000 1.031 200 E CA -0.483 56.090 56.400 0.289 0.000 0.857 200 E CB 0.869 30.841 29.700 0.454 0.000 1.040 200 E HN 0.436 nan 8.360 nan 0.000 0.408 201 V N 1.487 121.524 119.914 0.206 0.000 3.156 201 V HA 0.618 4.727 4.120 -0.018 0.000 0.311 201 V C -0.872 175.303 176.094 0.135 0.000 1.208 201 V CA -1.034 61.369 62.300 0.171 0.000 1.063 201 V CB 1.903 33.817 31.823 0.151 0.000 1.098 201 V HN 0.517 nan 8.190 nan 0.000 0.452 202 I N 1.756 122.386 120.570 0.100 0.000 2.466 202 I HA 0.521 4.681 4.170 -0.018 0.000 0.289 202 I C -0.553 175.581 176.117 0.028 0.000 1.026 202 I CA -0.581 60.770 61.300 0.086 0.000 1.078 202 I CB 1.609 39.667 38.000 0.098 0.000 1.249 202 I HN 0.606 nan 8.210 nan 0.000 0.429 203 I N 6.456 127.050 120.570 0.040 0.000 2.331 203 I HA 0.191 4.350 4.170 -0.018 0.000 0.292 203 I C 1.178 177.342 176.117 0.078 0.000 0.998 203 I CA -0.308 60.982 61.300 -0.016 0.000 1.267 203 I CB 1.756 39.730 38.000 -0.044 0.000 1.386 203 I HN 0.484 nan 8.210 nan 0.000 0.476 204 V N 2.825 122.755 119.914 0.027 0.000 3.661 204 V HA 0.403 4.512 4.120 -0.018 0.000 0.271 204 V C 0.588 176.728 176.094 0.077 0.000 1.315 204 V CA 0.152 62.503 62.300 0.085 0.000 1.072 204 V CB -0.069 31.773 31.823 0.033 0.000 0.830 204 V HN 0.852 nan 8.190 nan 0.000 0.443 205 R N -0.382 120.069 120.500 -0.081 0.000 2.634 205 R HA 0.669 4.998 4.340 -0.018 0.000 0.263 205 R C -2.450 173.638 176.300 -0.354 0.000 1.060 205 R CA -0.363 55.605 56.100 -0.219 0.000 0.898 205 R CB 2.672 32.683 30.300 -0.482 0.000 1.253 205 R HN 0.081 nan 8.270 nan 0.000 0.461 206 V N 2.816 122.461 119.914 -0.448 0.000 2.577 206 V HA 0.463 4.572 4.120 -0.018 0.000 0.303 206 V C -0.791 175.217 176.094 -0.144 0.000 1.042 206 V CA -0.757 61.333 62.300 -0.350 0.000 0.872 206 V CB 1.949 33.410 31.823 -0.605 0.000 0.998 206 V HN 0.775 nan 8.190 nan 0.000 0.423 207 E N 4.445 124.618 120.200 -0.044 0.000 2.288 207 E HA 0.628 4.967 4.350 -0.018 0.000 0.268 207 E C -1.456 175.142 176.600 -0.003 0.000 0.885 207 E CA -0.884 55.509 56.400 -0.012 0.000 0.767 207 E CB 2.770 32.493 29.700 0.039 0.000 1.220 207 E HN 0.382 nan 8.360 nan 0.000 0.427 208 I N 3.038 123.612 120.570 0.007 0.000 2.411 208 I HA 0.195 4.354 4.170 -0.018 0.000 0.284 208 I C -0.161 175.984 176.117 0.046 0.000 1.012 208 I CA -0.671 60.646 61.300 0.028 0.000 1.119 208 I CB 0.627 38.637 38.000 0.016 0.000 1.261 208 I HN 0.621 nan 8.210 nan 0.000 0.448 209 N N 4.976 123.718 118.700 0.069 0.000 2.738 209 N HA -0.199 4.530 4.740 -0.018 0.000 0.249 209 N C 1.151 176.691 175.510 0.050 0.000 1.047 209 N CA 1.379 54.473 53.050 0.073 0.000 0.707 209 N CB -0.695 37.841 38.487 0.082 0.000 0.937 209 N HN 1.114 nan 8.380 nan 0.000 0.545 210 G N -1.801 107.023 108.800 0.040 0.000 2.212 210 G HA2 -0.367 3.583 3.960 -0.018 0.000 0.266 210 G HA3 -0.367 3.583 3.960 -0.018 0.000 0.266 210 G C -0.007 174.900 174.900 0.012 0.000 0.978 210 G CA 0.665 45.783 45.100 0.029 0.000 0.632 210 G HN 0.542 nan 8.290 nan 0.000 0.537 211 Q N 1.068 120.875 119.800 0.011 0.000 2.331 211 Q HA 0.521 4.850 4.340 -0.018 0.000 0.257 211 Q C -0.220 175.771 176.000 -0.014 0.000 0.957 211 Q CA -0.472 55.330 55.803 -0.002 0.000 0.923 211 Q CB 1.268 30.008 28.738 0.003 0.000 1.212 211 Q HN 0.361 nan 8.270 nan 0.000 0.443 212 D N 2.139 122.520 120.400 -0.031 0.000 2.425 212 D HA -0.054 4.576 4.640 -0.018 0.000 0.247 212 D C 0.396 176.691 176.300 -0.008 0.000 1.147 212 D CA -0.054 53.920 54.000 -0.042 0.000 0.879 212 D CB 0.897 41.658 40.800 -0.066 0.000 1.179 212 D HN 0.421 nan 8.370 nan 0.000 0.456 213 L N 3.408 124.643 121.223 0.020 0.000 2.376 213 L HA 0.025 4.354 4.340 -0.018 0.000 0.219 213 L C 1.273 178.180 176.870 0.062 0.000 1.133 213 L CA 0.957 55.833 54.840 0.059 0.000 0.816 213 L CB -0.809 41.328 42.059 0.130 0.000 0.933 213 L HN 0.669 nan 8.230 nan 0.000 0.449 214 K N -0.851 119.583 120.400 0.058 0.000 3.071 214 K HA -0.232 4.077 4.320 -0.018 0.000 0.265 214 K C 0.052 176.650 176.600 -0.003 0.000 1.060 214 K CA 0.532 56.831 56.287 0.021 0.000 0.767 214 K CB -1.613 30.883 32.500 -0.006 0.000 1.241 214 K HN 0.310 nan 8.250 nan 0.000 0.486 215 M N 0.344 119.945 119.600 0.002 0.000 2.528 215 M HA 0.159 4.628 4.480 -0.018 0.000 0.318 215 M C 0.425 176.568 176.300 -0.262 0.000 1.195 215 M CA -0.748 54.454 55.300 -0.163 0.000 1.000 215 M CB 0.849 33.277 32.600 -0.286 0.000 1.615 215 M HN 0.009 nan 8.290 nan 0.000 0.469 216 D N 1.217 121.464 120.400 -0.256 0.000 2.434 216 D HA -0.003 4.626 4.640 -0.018 0.000 0.252 216 D C 1.047 177.125 176.300 -0.370 0.000 1.185 216 D CA -0.178 53.690 54.000 -0.219 0.000 0.886 216 D CB 0.987 41.686 40.800 -0.169 0.000 1.148 216 D HN 0.853 nan 8.370 nan 0.000 0.483 217 C N 3.836 122.983 119.300 -0.255 0.000 2.409 217 C HA -0.062 4.388 4.460 -0.018 0.000 0.288 217 C C 2.064 176.955 174.990 -0.164 0.000 1.395 217 C CA -0.003 58.877 59.018 -0.229 0.000 1.792 217 C CB -0.735 27.044 27.740 0.066 0.000 1.847 217 C HN 0.616 nan 8.230 nan 0.000 0.534 218 K N 0.920 121.244 120.400 -0.126 0.000 2.209 218 K HA -0.108 4.202 4.320 -0.018 0.000 0.204 218 K C 2.143 178.715 176.600 -0.047 0.000 1.048 218 K CA 1.459 57.727 56.287 -0.032 0.000 0.940 218 K CB -0.171 32.315 32.500 -0.023 0.000 0.729 218 K HN 0.592 nan 8.250 nan 0.000 0.451 219 E N 0.200 120.269 120.200 -0.219 0.000 2.153 219 E HA -0.177 4.162 4.350 -0.018 0.000 0.194 219 E C 1.773 178.364 176.600 -0.015 0.000 0.988 219 E CA 1.268 57.556 56.400 -0.187 0.000 0.811 219 E CB -0.207 29.298 29.700 -0.324 0.000 0.746 219 E HN 0.559 nan 8.360 nan 0.000 0.466 220 Y N 0.640 120.977 120.300 0.061 0.000 2.509 220 Y HA -0.013 4.527 4.550 -0.017 0.000 0.293 220 Y C 1.367 177.309 175.900 0.071 0.000 1.133 220 Y CA 0.264 58.396 58.100 0.054 0.000 1.283 220 Y CB 0.206 38.678 38.460 0.020 0.000 1.001 220 Y HN 0.013 nan 8.280 nan 0.000 0.555 221 N N -1.034 117.801 118.700 0.225 0.000 2.299 221 N HA -0.050 4.679 4.740 -0.018 0.000 0.246 221 N C -0.690 174.943 175.510 0.204 0.000 1.254 221 N CA -0.210 52.952 53.050 0.186 0.000 0.879 221 N CB 0.072 38.670 38.487 0.184 0.000 1.214 221 N HN 0.152 nan 8.380 nan 0.000 0.510 222 Y N 3.394 123.719 120.300 0.042 0.000 2.854 222 Y HA -0.087 4.453 4.550 -0.018 0.000 0.372 222 Y C 1.072 176.932 175.900 -0.067 0.000 1.330 222 Y CA 0.751 58.854 58.100 0.006 0.000 1.765 222 Y CB -0.674 37.784 38.460 -0.003 0.000 1.277 222 Y HN 0.384 nan 8.280 nan 0.000 0.498 223 D N 1.748 122.087 120.400 -0.103 0.000 3.169 223 D HA -0.209 4.420 4.640 -0.018 0.000 0.230 223 D C -0.946 175.222 176.300 -0.220 0.000 0.992 223 D CA 1.934 55.614 54.000 -0.533 0.000 2.072 223 D CB -1.254 39.209 40.800 -0.563 0.000 1.268 223 D HN 0.733 nan 8.370 nan 0.000 0.574 224 K N -1.288 119.072 120.400 -0.067 0.000 2.736 224 K HA 0.676 4.985 4.320 -0.018 0.000 0.290 224 K C -1.765 174.837 176.600 0.002 0.000 1.033 224 K CA -0.720 55.599 56.287 0.052 0.000 0.852 224 K CB 1.310 33.858 32.500 0.079 0.000 1.494 224 K HN 0.074 nan 8.250 nan 0.000 0.378 225 S N 0.953 116.677 115.700 0.040 0.000 2.557 225 S HA 0.690 5.150 4.470 -0.018 0.000 0.291 225 S C -0.660 173.941 174.600 0.003 0.000 1.116 225 S CA -0.845 57.363 58.200 0.014 0.000 0.992 225 S CB 0.633 63.867 63.200 0.057 0.000 1.028 225 S HN 0.584 nan 8.310 nan 0.000 0.484 226 I N -0.751 119.792 120.570 -0.046 0.000 2.934 226 I HA 0.786 4.945 4.170 -0.018 0.000 0.306 226 I C -1.261 174.898 176.117 0.069 0.000 1.110 226 I CA -1.282 60.012 61.300 -0.009 0.000 1.019 226 I CB 1.862 39.743 38.000 -0.198 0.000 1.227 226 I HN 0.257 nan 8.210 nan 0.000 0.434 227 V N 2.897 122.922 119.914 0.184 0.000 2.333 227 V HA 0.371 4.480 4.120 -0.018 0.000 0.274 227 V C -0.820 175.412 176.094 0.230 0.000 1.028 227 V CA 0.061 62.492 62.300 0.219 0.000 0.851 227 V CB 0.792 32.776 31.823 0.268 0.000 1.000 227 V HN 0.712 nan 8.190 nan 0.000 0.456 228 D N 3.097 123.585 120.400 0.146 0.000 2.421 228 D HA 0.219 4.848 4.640 -0.018 0.000 0.254 228 D C 1.050 177.398 176.300 0.079 0.000 1.238 228 D CA -0.142 53.923 54.000 0.107 0.000 0.919 228 D CB 2.037 42.867 40.800 0.050 0.000 1.152 228 D HN 0.494 nan 8.370 nan 0.000 0.552 229 S N 1.336 117.070 115.700 0.057 0.000 2.515 229 S HA 0.026 4.485 4.470 -0.018 0.000 0.231 229 S C 1.725 176.337 174.600 0.021 0.000 0.987 229 S CA 0.526 58.746 58.200 0.032 0.000 0.936 229 S CB 0.141 63.324 63.200 -0.028 0.000 0.766 229 S HN 0.383 nan 8.310 nan 0.000 0.528 230 G N 0.444 109.242 108.800 -0.002 0.000 3.088 230 G HA2 0.339 4.288 3.960 -0.018 0.000 0.212 230 G HA3 0.339 4.288 3.960 -0.018 0.000 0.212 230 G C -0.047 174.838 174.900 -0.026 0.000 1.173 230 G CA -0.038 45.035 45.100 -0.046 0.000 0.779 230 G HN 0.474 nan 8.290 nan 0.000 0.540 231 T N -0.411 114.150 114.554 0.011 0.000 2.881 231 T HA 0.350 4.689 4.350 -0.018 0.000 0.290 231 T C 1.131 175.853 174.700 0.036 0.000 1.000 231 T CA -0.435 61.673 62.100 0.013 0.000 0.978 231 T CB 2.055 70.925 68.868 0.004 0.000 0.997 231 T HN -0.037 nan 8.240 nan 0.000 0.443 232 T N 2.865 117.440 114.554 0.034 0.000 2.668 232 T HA -0.023 4.316 4.350 -0.018 0.000 0.262 232 T C 1.125 175.849 174.700 0.041 0.000 1.045 232 T CA 0.973 63.103 62.100 0.050 0.000 1.152 232 T CB -0.148 68.743 68.868 0.038 0.000 0.864 232 T HN 0.430 nan 8.240 nan 0.000 0.419 233 N N 1.283 119.989 118.700 0.010 0.000 2.381 233 N HA 0.343 5.072 4.740 -0.018 0.000 0.254 233 N C -0.669 174.833 175.510 -0.014 0.000 1.264 233 N CA -0.632 52.409 53.050 -0.015 0.000 0.942 233 N CB 0.167 38.622 38.487 -0.053 0.000 1.190 233 N HN 0.124 nan 8.380 nan 0.000 0.495 234 L N 1.083 122.288 121.223 -0.031 0.000 2.260 234 L HA 0.328 4.657 4.340 -0.018 0.000 0.289 234 L C -0.327 176.517 176.870 -0.043 0.000 1.057 234 L CA -0.133 54.694 54.840 -0.022 0.000 0.811 234 L CB 0.076 42.120 42.059 -0.024 0.000 1.184 234 L HN 0.302 nan 8.230 nan 0.000 0.429 235 R N 6.431 126.906 120.500 -0.042 0.000 2.346 235 R HA 0.628 4.957 4.340 -0.018 0.000 0.311 235 R C -1.231 175.051 176.300 -0.030 0.000 0.983 235 R CA -0.717 55.343 56.100 -0.067 0.000 0.880 235 R CB 1.395 31.645 30.300 -0.084 0.000 1.100 235 R HN 0.652 nan 8.270 nan 0.000 0.453 236 L N 3.558 124.776 121.223 -0.007 0.000 2.370 236 L HA 0.490 4.819 4.340 -0.018 0.000 0.266 236 L C -2.340 174.575 176.870 0.075 0.000 1.002 236 L CA -2.618 52.268 54.840 0.076 0.000 0.818 236 L CB 2.380 44.554 42.059 0.193 0.000 1.325 236 L HN 0.223 nan 8.230 nan 0.000 0.418 237 P HA -0.011 nan 4.420 nan 0.000 0.267 237 P C 0.254 177.660 177.300 0.177 0.000 1.200 237 P CA -0.116 63.058 63.100 0.123 0.000 0.772 237 P CB 0.698 32.525 31.700 0.211 0.000 0.855 238 K N 3.429 123.923 120.400 0.157 0.000 2.030 238 K HA -0.294 4.015 4.320 -0.018 0.000 0.222 238 K C 1.503 178.228 176.600 0.209 0.000 1.056 238 K CA 2.135 58.534 56.287 0.186 0.000 0.957 238 K CB -0.233 32.353 32.500 0.143 0.000 0.727 238 K HN 0.272 nan 8.250 nan 0.000 0.452 239 K N 0.013 120.506 120.400 0.156 0.000 2.063 239 K HA -0.143 4.166 4.320 -0.018 0.000 0.208 239 K C 2.100 178.766 176.600 0.111 0.000 1.048 239 K CA 1.771 58.117 56.287 0.099 0.000 0.928 239 K CB -0.129 32.393 32.500 0.036 0.000 0.713 239 K HN 0.082 nan 8.250 nan 0.000 0.442 240 V N 0.986 120.995 119.914 0.160 0.000 2.358 240 V HA -0.218 3.891 4.120 -0.018 0.000 0.246 240 V C 1.982 178.180 176.094 0.174 0.000 1.047 240 V CA 1.493 63.904 62.300 0.185 0.000 1.035 240 V CB -0.558 31.417 31.823 0.253 0.000 0.658 240 V HN 0.198 nan 8.190 nan 0.000 0.452 241 F N 1.677 121.665 119.950 0.064 0.000 2.069 241 F HA -0.209 4.307 4.527 -0.019 0.000 0.298 241 F C 2.409 178.235 175.800 0.044 0.000 1.113 241 F CA 2.185 60.218 58.000 0.054 0.000 1.214 241 F CB -0.393 38.640 39.000 0.056 0.000 0.978 241 F HN 0.238 nan 8.300 nan 0.000 0.474 242 E N 0.217 120.394 120.200 -0.039 0.000 2.085 242 E HA -0.216 4.123 4.350 -0.018 0.000 0.194 242 E C 2.372 178.865 176.600 -0.178 0.000 0.994 242 E CA 1.126 57.429 56.400 -0.161 0.000 0.801 242 E CB -0.521 29.174 29.700 -0.008 0.000 0.743 242 E HN 0.509 nan 8.360 nan 0.000 0.453 243 A N 1.585 124.354 122.820 -0.084 0.000 1.898 243 A HA -0.082 4.227 4.320 -0.018 0.000 0.216 243 A C 2.408 179.929 177.584 -0.105 0.000 1.181 243 A CA 1.630 53.625 52.037 -0.069 0.000 0.620 243 A CB -0.617 18.382 19.000 -0.002 0.000 0.819 243 A HN 0.289 nan 8.150 nan 0.000 0.442 244 A N -0.527 122.226 122.820 -0.112 0.000 1.877 244 A HA -0.007 4.302 4.320 -0.018 0.000 0.216 244 A C 2.238 179.707 177.584 -0.191 0.000 1.186 244 A CA 1.817 53.785 52.037 -0.116 0.000 0.620 244 A CB -1.030 17.927 19.000 -0.072 0.000 0.822 244 A HN 0.391 nan 8.150 nan 0.000 0.443 245 V N 0.391 120.091 119.914 -0.357 0.000 2.295 245 V HA -0.290 3.819 4.120 -0.018 0.000 0.246 245 V C 2.563 178.355 176.094 -0.502 0.000 1.049 245 V CA 2.449 64.460 62.300 -0.481 0.000 1.024 245 V CB -0.694 30.710 31.823 -0.699 0.000 0.648 245 V HN 0.708 nan 8.190 nan 0.000 0.447 246 K N -0.148 120.030 120.400 -0.369 0.000 2.063 246 K HA -0.225 4.084 4.320 -0.018 0.000 0.208 246 K C 2.471 178.940 176.600 -0.219 0.000 1.048 246 K CA 1.886 58.000 56.287 -0.288 0.000 0.928 246 K CB -0.300 32.086 32.500 -0.190 0.000 0.713 246 K HN 0.413 nan 8.250 nan 0.000 0.442 247 S N 0.379 115.983 115.700 -0.161 0.000 2.368 247 S HA -0.053 4.407 4.470 -0.018 0.000 0.224 247 S C 1.900 176.462 174.600 -0.063 0.000 1.029 247 S CA 1.030 59.178 58.200 -0.088 0.000 0.988 247 S CB -0.217 62.951 63.200 -0.052 0.000 0.838 247 S HN 0.357 nan 8.310 nan 0.000 0.462 248 I N 1.146 121.671 120.570 -0.075 0.000 2.286 248 I HA -0.171 3.989 4.170 -0.018 0.000 0.248 248 I C 2.553 178.683 176.117 0.022 0.000 1.115 248 I CA 1.154 62.489 61.300 0.059 0.000 1.392 248 I CB -0.318 37.784 38.000 0.170 0.000 1.065 248 I HN 0.274 nan 8.210 nan 0.000 0.418 249 K N 1.082 121.299 120.400 -0.304 0.000 2.032 249 K HA -0.166 4.144 4.320 -0.018 0.000 0.209 249 K C 2.315 178.892 176.600 -0.040 0.000 1.048 249 K CA 1.646 57.762 56.287 -0.285 0.000 0.927 249 K CB -0.313 31.849 32.500 -0.562 0.000 0.712 249 K HN 0.305 nan 8.250 nan 0.000 0.441 250 A N 1.443 124.219 122.820 -0.074 0.000 1.933 250 A HA -0.137 4.172 4.320 -0.018 0.000 0.218 250 A C 2.348 179.935 177.584 0.006 0.000 1.175 250 A CA 1.907 53.926 52.037 -0.030 0.000 0.628 250 A CB -0.665 18.310 19.000 -0.042 0.000 0.814 250 A HN 0.360 nan 8.150 nan 0.000 0.444 251 A N 0.016 122.851 122.820 0.026 0.000 1.969 251 A HA -0.004 4.305 4.320 -0.018 0.000 0.218 251 A C 2.139 179.731 177.584 0.014 0.000 1.169 251 A CA 1.939 54.000 52.037 0.040 0.000 0.635 251 A CB -0.607 18.443 19.000 0.084 0.000 0.810 251 A HN 1.040 nan 8.150 nan 0.000 0.445 252 S N -0.207 115.511 115.700 0.031 0.000 2.583 252 S HA 0.110 4.570 4.470 -0.018 0.000 0.239 252 S C 1.291 175.936 174.600 0.076 0.000 0.966 252 S CA 0.563 58.742 58.200 -0.035 0.000 0.973 252 S CB -0.380 62.727 63.200 -0.155 0.000 0.794 252 S HN 0.732 nan 8.310 nan 0.000 0.463 253 S N 1.103 116.836 115.700 0.054 0.000 2.465 253 S HA -0.157 4.303 4.470 -0.018 0.000 0.241 253 S C 1.591 176.189 174.600 -0.003 0.000 1.000 253 S CA 1.439 59.663 58.200 0.040 0.000 0.964 253 S CB -1.354 61.854 63.200 0.014 0.000 0.763 253 S HN 0.524 nan 8.310 nan 0.000 0.512 254 T N 1.810 116.352 114.554 -0.021 0.000 2.803 254 T HA -0.026 4.314 4.350 -0.018 0.000 0.269 254 T C 0.652 175.309 174.700 -0.073 0.000 1.052 254 T CA 1.267 63.343 62.100 -0.042 0.000 1.136 254 T CB -0.183 68.657 68.868 -0.046 0.000 0.864 254 T HN 0.658 nan 8.240 nan 0.000 0.467 255 E N 0.104 120.239 120.200 -0.107 0.000 2.299 255 E HA 0.454 4.793 4.350 -0.018 0.000 0.265 255 E C -0.792 175.538 176.600 -0.449 0.000 0.911 255 E CA -0.948 55.285 56.400 -0.278 0.000 0.789 255 E CB 1.363 30.879 29.700 -0.307 0.000 1.246 255 E HN -0.114 nan 8.360 nan 0.000 0.427 256 K N 1.601 121.642 120.400 -0.598 0.000 2.270 256 K HA 0.533 4.843 4.320 -0.018 0.000 0.255 256 K C -1.101 175.066 176.600 -0.722 0.000 0.936 256 K CA -0.516 55.506 56.287 -0.442 0.000 0.809 256 K CB 1.085 33.488 32.500 -0.161 0.000 1.131 256 K HN 0.346 nan 8.250 nan 0.000 0.427 257 F N 1.852 121.853 119.950 0.084 0.000 2.577 257 F HA 0.438 4.955 4.527 -0.016 0.000 0.318 257 F C -1.745 174.096 175.800 0.068 0.000 1.065 257 F CA -2.188 55.769 58.000 -0.072 0.000 0.929 257 F CB 0.917 39.686 39.000 -0.385 0.000 1.237 257 F HN 0.333 nan 8.300 nan 0.000 0.468 258 P HA 0.066 nan 4.420 nan 0.000 0.270 258 P C -0.085 177.385 177.300 0.283 0.000 1.223 258 P CA -0.087 63.126 63.100 0.188 0.000 0.785 258 P CB 1.106 32.870 31.700 0.108 0.000 0.923 259 D N 1.580 122.146 120.400 0.276 0.000 2.221 259 D HA -0.107 4.522 4.640 -0.018 0.000 0.204 259 D C 2.044 178.498 176.300 0.256 0.000 0.982 259 D CA 1.582 55.777 54.000 0.324 0.000 0.857 259 D CB -0.520 40.413 40.800 0.222 0.000 0.934 259 D HN 0.630 nan 8.370 nan 0.000 0.475 260 G N 0.450 109.362 108.800 0.187 0.000 2.448 260 G HA2 -0.269 3.681 3.960 -0.018 0.000 0.219 260 G HA3 -0.269 3.681 3.960 -0.018 0.000 0.219 260 G C 1.371 176.360 174.900 0.148 0.000 1.127 260 G CA 0.194 45.383 45.100 0.148 0.000 0.766 260 G HN 0.240 nan 8.290 nan 0.000 0.552 261 F N 0.430 120.352 119.950 -0.046 0.000 2.060 261 F HA 0.040 4.555 4.527 -0.020 0.000 0.295 261 F C 2.316 178.008 175.800 -0.180 0.000 1.120 261 F CA 0.979 58.856 58.000 -0.205 0.000 1.205 261 F CB -0.571 38.143 39.000 -0.476 0.000 0.986 261 F HN 0.210 nan 8.300 nan 0.000 0.470 262 W N 0.662 121.802 121.300 -0.268 0.000 2.387 262 W HA -0.105 4.546 4.660 -0.016 0.000 0.272 262 W C 1.778 178.304 176.519 0.012 0.000 1.224 262 W CA 0.494 57.577 57.345 -0.437 0.000 1.210 262 W CB -0.463 28.870 29.460 -0.211 0.000 1.125 262 W HN 0.020 nan 8.180 nan 0.000 0.572 263 L N 0.562 121.943 121.223 0.263 0.000 2.627 263 L HA 0.250 4.580 4.340 -0.018 0.000 0.232 263 L C 1.825 178.810 176.870 0.191 0.000 1.150 263 L CA 0.447 55.449 54.840 0.271 0.000 0.917 263 L CB -0.936 41.244 42.059 0.200 0.000 1.104 263 L HN 0.222 nan 8.230 nan 0.000 0.445 264 G N 0.358 109.256 108.800 0.164 0.000 2.212 264 G HA2 -0.320 3.629 3.960 -0.018 0.000 0.267 264 G HA3 -0.320 3.629 3.960 -0.018 0.000 0.267 264 G C 0.753 175.702 174.900 0.082 0.000 1.002 264 G CA 0.950 46.118 45.100 0.112 0.000 0.729 264 G HN 0.514 nan 8.290 nan 0.000 0.517 265 E N -0.366 119.886 120.200 0.086 0.000 2.052 265 E HA 0.044 4.384 4.350 -0.018 0.000 0.192 265 E C 1.601 178.246 176.600 0.076 0.000 0.958 265 E CA 0.803 57.248 56.400 0.075 0.000 0.835 265 E CB -0.045 29.701 29.700 0.077 0.000 0.811 265 E HN 0.826 nan 8.360 nan 0.000 0.462 266 Q N 1.469 121.324 119.800 0.091 0.000 2.221 266 Q HA 0.378 4.707 4.340 -0.018 0.000 0.242 266 Q C -0.424 175.649 176.000 0.122 0.000 0.940 266 Q CA -0.856 54.998 55.803 0.084 0.000 0.896 266 Q CB 0.999 29.779 28.738 0.070 0.000 1.226 266 Q HN 0.037 nan 8.270 nan 0.000 0.463 267 L N -0.402 120.867 121.223 0.077 0.000 2.400 267 L HA 0.781 5.111 4.340 -0.018 0.000 0.264 267 L C -0.635 176.215 176.870 -0.034 0.000 1.061 267 L CA -0.911 53.975 54.840 0.077 0.000 0.799 267 L CB 0.970 43.048 42.059 0.031 0.000 1.240 267 L HN 0.469 nan 8.230 nan 0.000 0.461 268 V N -0.451 119.377 119.914 -0.144 0.000 2.709 268 V HA 0.635 4.744 4.120 -0.018 0.000 0.308 268 V C -0.541 175.281 176.094 -0.452 0.000 1.062 268 V CA -0.311 61.722 62.300 -0.446 0.000 0.901 268 V CB 1.677 32.943 31.823 -0.929 0.000 1.003 268 V HN 1.111 nan 8.190 nan 0.000 0.425 269 C N 3.187 122.186 119.300 -0.503 0.000 2.707 269 C HA 0.771 5.220 4.460 -0.018 0.000 0.313 269 C C -0.786 173.944 174.990 -0.434 0.000 1.209 269 C CA -1.013 57.816 59.018 -0.316 0.000 1.635 269 C CB 1.750 29.400 27.740 -0.149 0.000 2.206 269 C HN 0.866 nan 8.230 nan 0.000 0.485 270 W N 0.305 121.615 121.300 0.017 0.000 2.975 270 W HA 0.441 5.088 4.660 -0.021 0.000 0.342 270 W C -0.260 176.253 176.519 -0.009 0.000 1.168 270 W CA -0.478 56.862 57.345 -0.008 0.000 1.141 270 W CB 1.214 30.655 29.460 -0.032 0.000 1.445 270 W HN 0.810 nan 8.180 nan 0.000 0.560 271 Q N 1.807 121.754 119.800 0.245 0.000 2.262 271 Q HA 0.278 4.608 4.340 -0.018 0.000 0.298 271 Q C 0.359 176.432 176.000 0.121 0.000 1.083 271 Q CA 0.128 56.008 55.803 0.129 0.000 0.962 271 Q CB 0.694 29.489 28.738 0.095 0.000 1.104 271 Q HN 0.423 nan 8.270 nan 0.000 0.376 272 A N 4.136 127.008 122.820 0.086 0.000 2.589 272 A HA 0.209 4.518 4.320 -0.018 0.000 0.259 272 A C 1.300 178.925 177.584 0.069 0.000 1.000 272 A CA 0.949 53.030 52.037 0.074 0.000 0.847 272 A CB -1.039 17.987 19.000 0.044 0.000 0.885 272 A HN 1.623 nan 8.150 nan 0.000 0.508 273 G N 1.855 110.704 108.800 0.082 0.000 2.143 273 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.249 273 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.249 273 G C 0.727 175.641 174.900 0.023 0.000 0.981 273 G CA 1.201 46.340 45.100 0.066 0.000 0.665 273 G HN 2.177 nan 8.290 nan 0.000 0.528 274 T N -2.675 111.875 114.554 -0.006 0.000 3.044 274 T HA 0.339 4.678 4.350 -0.018 0.000 0.260 274 T C 0.957 175.455 174.700 -0.337 0.000 1.019 274 T CA 0.850 62.894 62.100 -0.094 0.000 0.921 274 T CB 0.312 69.164 68.868 -0.026 0.000 1.053 274 T HN 0.458 nan 8.240 nan 0.000 0.533 275 T N 6.153 120.431 114.554 -0.460 0.000 2.609 275 T HA 0.071 4.411 4.350 -0.018 0.000 0.257 275 T C -2.235 171.709 174.700 -1.259 0.000 1.032 275 T CA -0.381 61.012 62.100 -1.178 0.000 1.244 275 T CB 0.137 68.178 68.868 -1.378 0.000 1.003 275 T HN 0.310 nan 8.240 nan 0.000 0.507 276 P HA 0.051 nan 4.420 nan 0.000 0.252 276 P C 0.180 177.214 177.300 -0.443 0.000 1.694 276 P CA -0.234 62.487 63.100 -0.632 0.000 1.163 276 P CB -0.193 31.208 31.700 -0.498 0.000 1.934 277 W N 2.474 123.629 121.300 -0.242 0.000 2.374 277 W HA -0.232 4.417 4.660 -0.018 0.000 0.288 277 W C 2.043 178.530 176.519 -0.053 0.000 1.218 277 W CA 1.169 58.435 57.345 -0.132 0.000 1.245 277 W CB -1.281 28.035 29.460 -0.240 0.000 1.126 277 W HN 0.298 nan 8.180 nan 0.000 0.545 278 N N 1.739 120.478 118.700 0.066 0.000 2.348 278 N HA -0.212 4.517 4.740 -0.018 0.000 0.185 278 N C 1.374 176.901 175.510 0.027 0.000 1.019 278 N CA 1.990 55.051 53.050 0.017 0.000 0.880 278 N CB -1.303 37.175 38.487 -0.014 0.000 0.965 278 N HN 0.443 nan 8.380 nan 0.000 0.437 279 I N -4.520 116.021 120.570 -0.049 0.000 3.059 279 I HA 0.246 4.405 4.170 -0.018 0.000 0.270 279 I C -0.433 175.564 176.117 -0.199 0.000 1.238 279 I CA -0.089 61.117 61.300 -0.157 0.000 1.478 279 I CB -0.192 37.632 38.000 -0.292 0.000 1.097 279 I HN -0.202 nan 8.210 nan 0.000 0.455 280 F N 4.162 124.187 119.950 0.126 0.000 2.394 280 F HA 0.544 5.062 4.527 -0.015 0.000 0.340 280 F C -2.026 173.911 175.800 0.228 0.000 1.105 280 F CA -2.758 55.380 58.000 0.230 0.000 1.124 280 F CB 0.603 39.745 39.000 0.237 0.000 1.145 280 F HN -0.109 nan 8.300 nan 0.000 0.505 281 P HA 0.252 nan 4.420 nan 0.000 0.279 281 P C -0.846 176.673 177.300 0.365 0.000 1.252 281 P CA -0.324 62.963 63.100 0.312 0.000 0.811 281 P CB 1.754 33.593 31.700 0.232 0.000 1.035 282 V N -0.438 119.619 119.914 0.240 0.000 2.785 282 V HA 0.494 4.604 4.120 -0.018 0.000 0.300 282 V C 0.182 176.386 176.094 0.183 0.000 1.062 282 V CA -0.618 61.816 62.300 0.222 0.000 1.029 282 V CB 0.421 32.322 31.823 0.131 0.000 1.024 282 V HN 0.306 nan 8.190 nan 0.000 0.477 283 I N 2.554 123.227 120.570 0.171 0.000 2.406 283 I HA 0.454 4.613 4.170 -0.018 0.000 0.290 283 I C -0.048 176.078 176.117 0.014 0.000 0.999 283 I CA -0.145 61.199 61.300 0.073 0.000 1.124 283 I CB 2.003 40.028 38.000 0.042 0.000 1.289 283 I HN 0.690 nan 8.210 nan 0.000 0.441 284 S N 7.024 122.701 115.700 -0.039 0.000 2.456 284 S HA 0.593 5.053 4.470 -0.018 0.000 0.316 284 S C -0.430 174.064 174.600 -0.177 0.000 1.089 284 S CA -0.575 57.539 58.200 -0.143 0.000 1.101 284 S CB 1.086 64.183 63.200 -0.171 0.000 0.995 284 S HN 0.350 nan 8.310 nan 0.000 0.468 285 L N 3.947 124.995 121.223 -0.292 0.000 2.280 285 L HA 0.465 4.794 4.340 -0.018 0.000 0.287 285 L C -1.248 175.353 176.870 -0.449 0.000 1.023 285 L CA -0.726 53.932 54.840 -0.304 0.000 0.819 285 L CB 0.630 42.501 42.059 -0.313 0.000 1.212 285 L HN 0.616 nan 8.230 nan 0.000 0.420 286 Y N 4.203 124.248 120.300 -0.425 0.000 2.383 286 Y HA 0.419 4.959 4.550 -0.016 0.000 0.344 286 Y C 0.141 175.751 175.900 -0.483 0.000 0.986 286 Y CA -0.276 57.548 58.100 -0.460 0.000 1.175 286 Y CB 0.946 39.192 38.460 -0.357 0.000 1.152 286 Y HN 0.374 nan 8.280 nan 0.000 0.511 287 L N 4.347 125.179 121.223 -0.652 0.000 2.322 287 L HA 0.441 4.770 4.340 -0.018 0.000 0.279 287 L C 0.257 176.884 176.870 -0.405 0.000 1.036 287 L CA -0.925 53.553 54.840 -0.602 0.000 0.807 287 L CB 1.420 42.929 42.059 -0.918 0.000 1.226 287 L HN 0.615 nan 8.230 nan 0.000 0.433 288 M N 1.621 121.145 119.600 -0.127 0.000 2.251 288 M HA 0.138 4.607 4.480 -0.018 0.000 0.343 288 M C 0.545 176.931 176.300 0.144 0.000 1.245 288 M CA 0.335 55.651 55.300 0.026 0.000 1.061 288 M CB 0.615 33.257 32.600 0.070 0.000 1.723 288 M HN 0.725 nan 8.290 nan 0.000 0.449 289 G N 3.227 112.165 108.800 0.230 0.000 2.543 289 G HA2 0.207 4.156 3.960 -0.018 0.000 0.290 289 G HA3 0.207 4.156 3.960 -0.018 0.000 0.290 289 G C -0.003 175.067 174.900 0.282 0.000 1.310 289 G CA -0.445 44.889 45.100 0.390 0.000 1.025 289 G HN 0.897 nan 8.290 nan 0.000 0.502 290 E N -1.718 118.648 120.200 0.277 0.000 2.427 290 E HA 0.059 4.399 4.350 -0.018 0.000 0.196 290 E C 0.188 176.868 176.600 0.133 0.000 1.028 290 E CA 0.145 56.650 56.400 0.176 0.000 0.864 290 E CB 0.354 30.133 29.700 0.133 0.000 0.813 290 E HN 0.086 nan 8.360 nan 0.000 0.514 291 V N 1.390 121.396 119.914 0.153 0.000 2.555 291 V HA 0.136 4.245 4.120 -0.018 0.000 0.302 291 V C 0.269 176.430 176.094 0.113 0.000 1.038 291 V CA -0.974 61.396 62.300 0.116 0.000 0.887 291 V CB 1.880 33.772 31.823 0.115 0.000 0.991 291 V HN 0.009 nan 8.190 nan 0.000 0.434 292 T N 4.491 119.095 114.554 0.084 0.000 2.946 292 T HA 0.064 4.404 4.350 -0.018 0.000 0.311 292 T C 0.965 175.712 174.700 0.077 0.000 1.063 292 T CA 0.485 62.629 62.100 0.073 0.000 1.139 292 T CB -0.141 68.760 68.868 0.054 0.000 0.994 292 T HN 0.903 nan 8.240 nan 0.000 0.547 293 N N -0.352 118.392 118.700 0.073 0.000 2.900 293 N HA -0.181 4.548 4.740 -0.018 0.000 0.240 293 N C -0.031 175.537 175.510 0.095 0.000 0.953 293 N CA 1.135 54.227 53.050 0.071 0.000 0.950 293 N CB -0.727 37.795 38.487 0.058 0.000 1.102 293 N HN 0.858 nan 8.380 nan 0.000 0.593 294 Q N 1.005 120.879 119.800 0.123 0.000 2.340 294 Q HA 0.553 4.883 4.340 -0.018 0.000 0.268 294 Q C -0.650 175.470 176.000 0.201 0.000 1.031 294 Q CA -0.426 55.477 55.803 0.165 0.000 0.804 294 Q CB 1.585 30.437 28.738 0.190 0.000 1.286 294 Q HN 0.296 nan 8.270 nan 0.000 0.448 295 S N 2.619 118.449 115.700 0.216 0.000 2.697 295 S HA 0.866 5.325 4.470 -0.018 0.000 0.289 295 S C -0.901 173.844 174.600 0.241 0.000 1.149 295 S CA -0.733 57.582 58.200 0.193 0.000 0.850 295 S CB 1.189 64.462 63.200 0.121 0.000 1.151 295 S HN 0.600 nan 8.310 nan 0.000 0.491 296 F N -1.150 118.798 119.950 -0.003 0.000 2.629 296 F HA 0.880 5.395 4.527 -0.019 0.000 0.316 296 F C -0.642 174.948 175.800 -0.351 0.000 1.081 296 F CA -1.251 56.606 58.000 -0.238 0.000 0.954 296 F CB 1.423 40.075 39.000 -0.580 0.000 1.337 296 F HN 0.958 nan 8.300 nan 0.000 0.474 297 R N 2.300 122.562 120.500 -0.398 0.000 2.740 297 R HA 0.846 5.176 4.340 -0.018 0.000 0.282 297 R C -1.476 174.561 176.300 -0.438 0.000 0.969 297 R CA -0.939 54.682 56.100 -0.798 0.000 0.918 297 R CB 2.448 31.846 30.300 -1.503 0.000 1.175 297 R HN 1.000 nan 8.270 nan 0.000 0.464 298 I N -0.703 119.561 120.570 -0.511 0.000 2.433 298 I HA 0.480 4.639 4.170 -0.018 0.000 0.292 298 I C -1.044 174.954 176.117 -0.199 0.000 1.001 298 I CA -0.732 60.328 61.300 -0.399 0.000 1.119 298 I CB 2.493 39.970 38.000 -0.872 0.000 1.289 298 I HN 0.493 nan 8.210 nan 0.000 0.438 299 T N 7.149 121.739 114.554 0.060 0.000 2.779 299 T HA 0.630 4.969 4.350 -0.018 0.000 0.280 299 T C -0.228 174.603 174.700 0.219 0.000 0.987 299 T CA -0.215 61.931 62.100 0.077 0.000 0.966 299 T CB 1.243 70.131 68.868 0.033 0.000 0.933 299 T HN 0.387 nan 8.240 nan 0.000 0.442 300 I N 3.463 124.138 120.570 0.175 0.000 2.392 300 I HA 0.410 4.569 4.170 -0.018 0.000 0.295 300 I C 0.011 176.223 176.117 0.158 0.000 0.985 300 I CA -0.525 60.888 61.300 0.187 0.000 1.221 300 I CB 1.069 39.209 38.000 0.233 0.000 1.366 300 I HN 0.394 nan 8.210 nan 0.000 0.467 301 L N 7.008 128.261 121.223 0.050 0.000 2.387 301 L HA 0.449 4.779 4.340 -0.018 0.000 0.266 301 L C -1.240 175.500 176.870 -0.216 0.000 1.059 301 L CA -1.548 53.275 54.840 -0.027 0.000 0.801 301 L CB 0.931 42.925 42.059 -0.108 0.000 1.223 301 L HN 0.418 nan 8.230 nan 0.000 0.456 302 P HA -0.164 nan 4.420 nan 0.000 0.220 302 P C 0.888 177.815 177.300 -0.622 0.000 1.148 302 P CA 1.119 63.646 63.100 -0.956 0.000 0.803 302 P CB 0.316 31.831 31.700 -0.309 0.000 0.782 303 Q N -0.271 119.156 119.800 -0.622 0.000 2.368 303 Q HA -0.143 4.186 4.340 -0.018 0.000 0.210 303 Q C 2.384 178.214 176.000 -0.283 0.000 0.982 303 Q CA 1.475 56.814 55.803 -0.773 0.000 0.884 303 Q CB -0.506 27.676 28.738 -0.926 0.000 0.933 303 Q HN 0.465 nan 8.270 nan 0.000 0.460 304 Q N -1.390 118.284 119.800 -0.209 0.000 2.178 304 Q HA -0.060 4.269 4.340 -0.018 0.000 0.195 304 Q C 1.242 177.256 176.000 0.024 0.000 0.960 304 Q CA 0.941 56.718 55.803 -0.044 0.000 0.843 304 Q CB 0.105 28.849 28.738 0.009 0.000 0.927 304 Q HN 0.669 nan 8.270 nan 0.000 0.487 305 Y N -0.982 119.331 120.300 0.022 0.000 2.529 305 Y HA 0.326 4.866 4.550 -0.017 0.000 0.290 305 Y C 0.053 175.955 175.900 0.004 0.000 1.177 305 Y CA -0.036 58.052 58.100 -0.019 0.000 1.305 305 Y CB -0.094 38.335 38.460 -0.052 0.000 1.047 305 Y HN -0.141 nan 8.280 nan 0.000 0.522 306 L N 2.987 124.221 121.223 0.017 0.000 2.337 306 L HA 0.430 4.759 4.340 -0.018 0.000 0.269 306 L C -0.072 176.960 176.870 0.271 0.000 1.018 306 L CA -0.623 54.299 54.840 0.136 0.000 0.876 306 L CB 1.169 43.175 42.059 -0.088 0.000 1.236 306 L HN 0.099 nan 8.230 nan 0.000 0.436 307 R N 4.495 125.152 120.500 0.261 0.000 2.298 307 R HA 0.354 4.683 4.340 -0.018 0.000 0.310 307 R C -2.419 174.029 176.300 0.247 0.000 1.068 307 R CA -1.422 54.814 56.100 0.227 0.000 0.957 307 R CB 1.037 31.413 30.300 0.128 0.000 1.003 307 R HN 0.187 nan 8.270 nan 0.000 0.454 308 P HA -0.027 nan 4.420 nan 0.000 0.268 308 P C -1.007 176.251 177.300 -0.071 0.000 1.204 308 P CA -0.122 62.935 63.100 -0.072 0.000 0.768 308 P CB 1.004 32.670 31.700 -0.057 0.000 0.842 318 D N 0.900 121.327 120.400 0.046 0.000 2.349 318 D HA 0.419 5.048 4.640 -0.018 0.000 0.232 318 D C -0.328 175.907 176.300 -0.109 0.000 1.071 318 D CA -0.006 53.970 54.000 -0.041 0.000 0.832 318 D CB 1.004 41.859 40.800 0.091 0.000 1.086 318 D HN 0.194 nan 8.370 nan 0.000 0.504 319 C N 2.934 122.051 119.300 -0.305 0.000 2.376 319 C HA 0.666 5.115 4.460 -0.018 0.000 0.335 319 C C -0.476 174.260 174.990 -0.424 0.000 1.229 319 C CA -0.770 58.107 59.018 -0.235 0.000 1.867 319 C CB -0.490 27.167 27.740 -0.139 0.000 2.319 319 C HN 0.504 nan 8.230 nan 0.000 0.515 320 Y N -0.027 120.283 120.300 0.017 0.000 2.609 320 Y HA 0.605 5.144 4.550 -0.017 0.000 0.342 320 Y C 0.042 176.013 175.900 0.118 0.000 1.058 320 Y CA -1.075 57.074 58.100 0.081 0.000 1.055 320 Y CB 1.241 39.781 38.460 0.133 0.000 1.292 320 Y HN 0.465 nan 8.280 nan 0.000 0.476 321 K N 0.903 121.498 120.400 0.325 0.000 2.318 321 K HA 0.391 4.700 4.320 -0.018 0.000 0.249 321 K C -1.624 175.144 176.600 0.280 0.000 0.942 321 K CA -0.975 55.474 56.287 0.271 0.000 0.808 321 K CB 2.115 34.704 32.500 0.149 0.000 1.189 321 K HN 0.518 nan 8.250 nan 0.000 0.428 322 F N 2.129 122.032 119.950 -0.078 0.000 2.494 322 F HA 0.149 4.666 4.527 -0.017 0.000 0.369 322 F C 0.509 176.293 175.800 -0.028 0.000 1.098 322 F CA -0.613 57.251 58.000 -0.228 0.000 1.154 322 F CB 0.402 38.910 39.000 -0.820 0.000 1.103 322 F HN 0.624 nan 8.300 nan 0.000 0.549 323 A N 7.989 130.679 122.820 -0.217 0.000 2.734 323 A HA 0.394 4.704 4.320 -0.018 0.000 0.279 323 A C 0.084 177.472 177.584 -0.327 0.000 1.386 323 A CA -0.134 51.796 52.037 -0.180 0.000 0.987 323 A CB -1.205 17.783 19.000 -0.019 0.000 1.041 323 A HN 0.620 nan 8.150 nan 0.000 0.569 324 I N 0.909 121.076 120.570 -0.672 0.000 2.499 324 I HA 0.378 4.537 4.170 -0.018 0.000 0.288 324 I C -0.193 175.858 176.117 -0.110 0.000 1.048 324 I CA -0.339 60.689 61.300 -0.453 0.000 1.062 324 I CB 2.380 39.975 38.000 -0.675 0.000 1.238 324 I HN 0.296 nan 8.210 nan 0.000 0.426 325 S N 4.105 119.743 115.700 -0.103 0.000 2.651 325 S HA 0.469 4.929 4.470 -0.018 0.000 0.279 325 S C -0.921 173.231 174.600 -0.746 0.000 1.148 325 S CA -0.923 57.054 58.200 -0.372 0.000 0.837 325 S CB 1.982 65.047 63.200 -0.225 0.000 1.138 325 S HN 0.643 nan 8.310 nan 0.000 0.478 326 Q N 0.659 119.745 119.800 -1.191 0.000 2.314 326 Q HA 0.527 4.856 4.340 -0.018 0.000 0.258 326 Q C -0.506 175.288 176.000 -0.344 0.000 0.954 326 Q CA -0.144 55.165 55.803 -0.823 0.000 0.890 326 Q CB 0.868 29.178 28.738 -0.713 0.000 1.210 326 Q HN 0.744 nan 8.270 nan 0.000 0.410 327 S N 1.180 116.759 115.700 -0.201 0.000 2.600 327 S HA 0.468 4.927 4.470 -0.018 0.000 0.300 327 S C -0.069 174.467 174.600 -0.106 0.000 1.087 327 S CA -0.152 57.967 58.200 -0.135 0.000 0.965 327 S CB 1.581 64.713 63.200 -0.113 0.000 1.089 327 S HN 0.734 nan 8.310 nan 0.000 0.496 328 S N 0.444 116.078 115.700 -0.110 0.000 2.666 328 S HA 0.149 4.608 4.470 -0.018 0.000 0.239 328 S C 0.583 175.082 174.600 -0.168 0.000 1.031 328 S CA 0.360 58.490 58.200 -0.116 0.000 1.015 328 S CB -0.047 63.105 63.200 -0.080 0.000 0.981 328 S HN 0.882 nan 8.310 nan 0.000 0.547 329 T N -1.467 112.986 114.554 -0.168 0.000 3.380 329 T HA 0.633 4.972 4.350 -0.018 0.000 0.289 329 T C 0.785 175.353 174.700 -0.221 0.000 1.012 329 T CA 0.052 62.035 62.100 -0.196 0.000 0.944 329 T CB 0.008 68.783 68.868 -0.155 0.000 1.172 329 T HN 1.325 nan 8.240 nan 0.000 0.502 330 G N 1.060 109.731 108.800 -0.214 0.000 2.710 330 G HA2 -0.038 3.912 3.960 -0.018 0.000 0.668 330 G HA3 -0.038 3.912 3.960 -0.018 0.000 0.668 330 G C -0.450 174.391 174.900 -0.099 0.000 1.320 330 G CA -0.668 44.336 45.100 -0.160 0.000 0.860 330 G HN 0.504 nan 8.290 nan 0.000 0.538 331 T N 0.029 114.554 114.554 -0.047 0.000 2.884 331 T HA 0.484 4.823 4.350 -0.018 0.000 0.298 331 T C 0.342 175.007 174.700 -0.059 0.000 0.998 331 T CA 0.182 62.268 62.100 -0.024 0.000 1.124 331 T CB 1.302 70.183 68.868 0.022 0.000 0.931 331 T HN 1.134 nan 8.240 nan 0.000 0.531 332 V N 5.190 125.074 119.914 -0.051 0.000 2.409 332 V HA 0.299 4.409 4.120 -0.018 0.000 0.290 332 V C -0.024 176.064 176.094 -0.011 0.000 1.017 332 V CA -0.652 61.618 62.300 -0.051 0.000 0.841 332 V CB 1.361 33.144 31.823 -0.067 0.000 1.003 332 V HN 0.904 nan 8.190 nan 0.000 0.426 333 M N 4.619 124.228 119.600 0.016 0.000 2.725 333 M HA 0.351 4.821 4.480 -0.018 0.000 0.322 333 M C 1.029 177.373 176.300 0.073 0.000 1.393 333 M CA 0.143 55.470 55.300 0.045 0.000 1.452 333 M CB 0.438 33.076 32.600 0.064 0.000 1.242 333 M HN 0.778 nan 8.290 nan 0.000 0.487 334 G N 0.957 109.792 108.800 0.058 0.000 2.553 334 G HA2 0.428 4.377 3.960 -0.018 0.000 0.278 334 G HA3 0.428 4.377 3.960 -0.018 0.000 0.278 334 G C 0.908 175.868 174.900 0.100 0.000 1.349 334 G CA -0.020 45.121 45.100 0.068 0.000 1.037 334 G HN 0.734 nan 8.290 nan 0.000 0.508 335 A N -1.044 121.841 122.820 0.107 0.000 1.948 335 A HA -0.088 4.221 4.320 -0.018 0.000 0.220 335 A C 2.587 180.258 177.584 0.145 0.000 1.177 335 A CA 3.071 55.192 52.037 0.139 0.000 0.636 335 A CB -0.988 18.145 19.000 0.222 0.000 0.815 335 A HN 1.380 nan 8.150 nan 0.000 0.449 336 V N -2.384 117.607 119.914 0.127 0.000 2.720 336 V HA -0.161 3.949 4.120 -0.018 0.000 0.256 336 V C 1.996 178.173 176.094 0.139 0.000 1.082 336 V CA 1.665 64.038 62.300 0.121 0.000 1.101 336 V CB -0.831 31.051 31.823 0.099 0.000 0.693 336 V HN 0.423 nan 8.190 nan 0.000 0.479 337 I N -0.286 120.378 120.570 0.157 0.000 2.480 337 I HA 0.016 4.175 4.170 -0.018 0.000 0.251 337 I C 2.545 178.872 176.117 0.350 0.000 1.124 337 I CA 1.504 62.935 61.300 0.219 0.000 1.444 337 I CB -0.827 37.264 38.000 0.152 0.000 1.098 337 I HN 0.331 nan 8.210 nan 0.000 0.428 338 M N 0.200 119.962 119.600 0.271 0.000 2.254 338 M HA -0.088 4.381 4.480 -0.018 0.000 0.265 338 M C 0.512 176.954 176.300 0.237 0.000 1.066 338 M CA 0.833 56.312 55.300 0.298 0.000 1.123 338 M CB -0.307 32.388 32.600 0.158 0.000 1.388 338 M HN 0.102 nan 8.290 nan 0.000 0.425 339 E N 0.424 120.697 120.200 0.122 0.000 2.452 339 E HA 0.120 4.459 4.350 -0.018 0.000 0.261 339 E C 0.968 177.496 176.600 -0.121 0.000 0.987 339 E CA 0.544 56.956 56.400 0.019 0.000 0.926 339 E CB 0.244 29.974 29.700 0.049 0.000 0.934 339 E HN 0.506 nan 8.360 nan 0.000 0.452 340 G N 2.646 111.336 108.800 -0.185 0.000 2.195 340 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.246 340 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.246 340 G C -0.121 174.501 174.900 -0.463 0.000 0.984 340 G CA -0.246 44.616 45.100 -0.396 0.000 0.633 340 G HN 0.445 nan 8.290 nan 0.000 0.525 341 F N -0.929 119.067 119.950 0.077 0.000 2.561 341 F HA 0.681 5.198 4.527 -0.016 0.000 0.321 341 F C -0.120 175.749 175.800 0.114 0.000 1.065 341 F CA -1.587 56.485 58.000 0.120 0.000 0.934 341 F CB 1.488 40.604 39.000 0.193 0.000 1.215 341 F HN -0.001 nan 8.300 nan 0.000 0.471 342 Y N 2.508 122.890 120.300 0.138 0.000 2.353 342 Y HA 0.618 5.155 4.550 -0.021 0.000 0.340 342 Y C -1.017 174.745 175.900 -0.230 0.000 0.972 342 Y CA -1.413 56.657 58.100 -0.050 0.000 1.157 342 Y CB 0.792 39.204 38.460 -0.081 0.000 1.157 342 Y HN 0.270 nan 8.280 nan 0.000 0.495 343 V N 7.498 127.088 119.914 -0.539 0.000 2.370 343 V HA 0.355 4.464 4.120 -0.018 0.000 0.283 343 V C -0.560 174.926 176.094 -1.013 0.000 1.023 343 V CA -0.971 60.794 62.300 -0.891 0.000 0.857 343 V CB 1.258 32.615 31.823 -0.777 0.000 0.985 343 V HN 0.546 nan 8.190 nan 0.000 0.443 344 V N 5.670 124.927 119.914 -1.095 0.000 2.370 344 V HA 0.403 4.512 4.120 -0.018 0.000 0.279 344 V C -0.347 175.210 176.094 -0.894 0.000 1.029 344 V CA -0.287 61.504 62.300 -0.849 0.000 0.870 344 V CB 1.029 32.484 31.823 -0.613 0.000 0.984 344 V HN 0.714 nan 8.190 nan 0.000 0.451 345 F N 2.755 122.189 119.950 -0.859 0.000 2.425 345 F HA 0.275 4.791 4.527 -0.019 0.000 0.354 345 F C 0.853 176.296 175.800 -0.595 0.000 1.162 345 F CA -0.490 56.944 58.000 -0.944 0.000 1.250 345 F CB 0.408 38.286 39.000 -1.870 0.000 1.579 345 F HN 0.443 nan 8.300 nan 0.000 0.589 346 D N 2.537 122.813 120.400 -0.206 0.000 2.545 346 D HA 0.066 4.695 4.640 -0.018 0.000 0.227 346 D C 1.460 177.786 176.300 0.043 0.000 1.150 346 D CA 0.181 54.142 54.000 -0.064 0.000 1.046 346 D CB 0.235 41.006 40.800 -0.049 0.000 1.098 346 D HN 0.425 nan 8.370 nan 0.000 0.502 347 R N 1.580 122.145 120.500 0.110 0.000 2.096 347 R HA -0.113 4.216 4.340 -0.018 0.000 0.235 347 R C 2.130 178.544 176.300 0.189 0.000 1.127 347 R CA 1.414 57.667 56.100 0.255 0.000 0.968 347 R CB -0.059 30.430 30.300 0.314 0.000 0.861 347 R HN 0.359 nan 8.270 nan 0.000 0.440 348 A N 1.174 124.072 122.820 0.131 0.000 1.940 348 A HA -0.156 4.154 4.320 -0.018 0.000 0.219 348 A C 1.683 179.294 177.584 0.045 0.000 1.176 348 A CA 1.321 53.412 52.037 0.089 0.000 0.631 348 A CB -0.181 18.860 19.000 0.070 0.000 0.814 348 A HN 0.233 nan 8.150 nan 0.000 0.446 349 R N -1.178 119.330 120.500 0.013 0.000 2.546 349 R HA 0.200 4.529 4.340 -0.018 0.000 0.320 349 R C -0.582 175.715 176.300 -0.005 0.000 1.021 349 R CA -0.168 55.915 56.100 -0.028 0.000 1.088 349 R CB 0.161 30.393 30.300 -0.113 0.000 1.278 349 R HN 0.403 nan 8.270 nan 0.000 0.557 350 K N 1.977 122.411 120.400 0.056 0.000 3.490 350 K HA -0.252 4.057 4.320 -0.018 0.000 0.273 350 K C -0.630 176.025 176.600 0.092 0.000 0.916 350 K CA 0.982 57.325 56.287 0.094 0.000 0.718 350 K CB -1.156 31.378 32.500 0.057 0.000 1.477 350 K HN 0.497 nan 8.250 nan 0.000 0.452 351 R N -0.689 119.865 120.500 0.089 0.000 2.710 351 R HA 0.651 4.981 4.340 -0.018 0.000 0.270 351 R C -1.132 175.224 176.300 0.092 0.000 1.021 351 R CA -1.144 55.021 56.100 0.109 0.000 0.889 351 R CB 1.310 31.638 30.300 0.046 0.000 1.243 351 R HN 0.072 nan 8.270 nan 0.000 0.464 352 I N 1.199 121.827 120.570 0.096 0.000 2.436 352 I HA 0.465 4.624 4.170 -0.018 0.000 0.289 352 I C 0.050 176.050 176.117 -0.196 0.000 1.010 352 I CA -0.898 60.276 61.300 -0.210 0.000 1.098 352 I CB 2.283 40.082 38.000 -0.336 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.219 113.673 108.800 -0.577 0.000 2.389 353 G HA2 0.735 4.684 3.960 -0.018 0.000 0.328 353 G HA3 0.735 4.684 3.960 -0.018 0.000 0.328 353 G C -1.326 173.001 174.900 -0.954 0.000 1.133 353 G CA -0.242 44.288 45.100 -0.951 0.000 0.891 353 G HN 0.333 nan 8.290 nan 0.000 0.485 354 F N 0.250 119.852 119.950 -0.580 0.000 2.551 354 F HA 0.753 5.269 4.527 -0.018 0.000 0.316 354 F C 0.389 176.013 175.800 -0.293 0.000 1.089 354 F CA -0.522 57.248 58.000 -0.383 0.000 0.915 354 F CB 2.808 41.636 39.000 -0.287 0.000 1.186 354 F HN 0.732 nan 8.300 nan 0.000 0.456 355 A N 1.323 124.176 122.820 0.055 0.000 2.594 355 A HA 0.723 5.032 4.320 -0.018 0.000 0.295 355 A C -1.545 176.258 177.584 0.365 0.000 1.071 355 A CA -0.820 51.302 52.037 0.142 0.000 0.685 355 A CB 1.071 20.019 19.000 -0.087 0.000 1.285 355 A HN 0.457 nan 8.150 nan 0.000 0.405 356 V N 1.722 121.849 119.914 0.355 0.000 2.599 356 V HA 0.291 4.401 4.120 -0.018 0.000 0.300 356 V C 1.232 177.467 176.094 0.235 0.000 1.034 356 V CA 0.496 62.973 62.300 0.295 0.000 1.115 356 V CB 1.144 33.062 31.823 0.158 0.000 0.934 356 V HN 0.964 nan 8.190 nan 0.000 0.485 357 S N 3.923 119.725 115.700 0.169 0.000 2.603 357 S HA 0.433 4.892 4.470 -0.018 0.000 0.268 357 S C 1.352 176.020 174.600 0.114 0.000 1.317 357 S CA -0.041 58.239 58.200 0.134 0.000 1.012 357 S CB 1.423 64.665 63.200 0.070 0.000 0.926 357 S HN 0.967 nan 8.310 nan 0.000 0.539 358 A N 1.874 124.731 122.820 0.061 0.000 2.015 358 A HA -0.039 4.270 4.320 -0.018 0.000 0.219 358 A C 1.823 179.483 177.584 0.127 0.000 1.163 358 A CA 1.356 53.433 52.037 0.066 0.000 0.646 358 A CB -1.167 17.824 19.000 -0.015 0.000 0.806 358 A HN 1.233 nan 8.150 nan 0.000 0.448 359 C N 0.245 119.563 119.300 0.031 0.000 2.336 359 C HA 0.427 4.877 4.460 -0.018 0.000 0.332 359 C C 0.894 175.753 174.990 -0.218 0.000 1.375 359 C CA -0.828 58.139 59.018 -0.085 0.000 1.785 359 C CB -2.399 25.299 27.740 -0.071 0.000 2.407 359 C HN 0.645 nan 8.230 nan 0.000 0.562 360 H N -0.185 118.772 119.070 -0.189 0.000 3.077 360 H HA 0.148 4.694 4.556 -0.016 0.000 0.361 360 H C -0.224 174.828 175.328 -0.461 0.000 1.195 360 H CA 0.375 56.258 56.048 -0.275 0.000 1.389 360 H CB 0.111 29.760 29.762 -0.188 0.000 1.323 360 H HN 0.256 nan 8.280 nan 0.000 0.606 361 V N 3.779 123.396 119.914 -0.494 0.000 2.637 361 V HA -0.000 4.109 4.120 -0.018 0.000 0.296 361 V C 1.535 177.284 176.094 -0.575 0.000 1.046 361 V CA -0.262 61.614 62.300 -0.707 0.000 1.066 361 V CB 0.035 31.598 31.823 -0.433 0.000 0.968 361 V HN 0.839 nan 8.190 nan 0.000 0.483 362 H N 2.935 121.818 119.070 -0.313 0.000 1.744 362 H HA 0.150 4.693 4.556 -0.022 0.000 0.315 362 H C 0.228 175.434 175.328 -0.203 0.000 2.019 362 H CA 0.148 56.027 56.048 -0.282 0.000 1.332 362 H CB 0.181 29.731 29.762 -0.353 0.000 1.669 362 H HN 0.726 nan 8.280 nan 0.000 0.477 363 D N -0.476 119.899 120.400 -0.042 0.000 10.696 363 D HA -0.170 4.459 4.640 -0.018 0.000 0.338 363 D C 0.728 177.027 176.300 -0.001 0.000 3.143 363 D CA 0.709 54.641 54.000 -0.113 0.000 2.699 363 D CB 0.088 40.782 40.800 -0.175 0.000 1.231 363 D HN 0.824 nan 8.370 nan 0.000 0.946 364 E N 1.583 121.799 120.200 0.026 0.000 2.122 364 E HA -0.035 4.304 4.350 -0.018 0.000 0.190 364 E C 1.600 178.509 176.600 0.515 0.000 0.977 364 E CA 0.679 57.246 56.400 0.279 0.000 0.820 364 E CB 0.054 30.022 29.700 0.448 0.000 0.770 364 E HN 0.526 nan 8.360 nan 0.000 0.462 365 F N -0.317 119.650 119.950 0.028 0.000 2.720 365 F HA 0.379 4.896 4.527 -0.017 0.000 0.301 365 F C 1.094 176.914 175.800 0.033 0.000 1.103 365 F CA -0.713 57.306 58.000 0.032 0.000 1.291 365 F CB 0.561 39.583 39.000 0.036 0.000 1.086 365 F HN -0.306 nan 8.300 nan 0.000 0.592 366 R N -0.045 120.532 120.500 0.128 0.000 2.888 366 R HA 0.670 5.000 4.340 -0.018 0.000 0.264 366 R C -0.964 175.359 176.300 0.038 0.000 1.045 366 R CA -0.658 55.483 56.100 0.069 0.000 0.962 366 R CB 2.256 32.573 30.300 0.028 0.000 1.210 366 R HN -0.158 nan 8.270 nan 0.000 0.479 367 T N -0.558 114.018 114.554 0.037 0.000 2.957 367 T HA 0.506 4.846 4.350 -0.018 0.000 0.336 367 T C -1.456 173.256 174.700 0.020 0.000 1.462 367 T CA -0.447 61.670 62.100 0.029 0.000 1.073 367 T CB 1.437 70.344 68.868 0.066 0.000 1.319 367 T HN 0.707 nan 8.240 nan 0.000 0.485 368 A N 2.067 124.871 122.820 -0.027 0.000 2.445 368 A HA 0.775 5.084 4.320 -0.018 0.000 0.242 368 A C 0.555 178.182 177.584 0.072 0.000 1.075 368 A CA 0.338 52.354 52.037 -0.034 0.000 0.777 368 A CB -0.296 18.527 19.000 -0.295 0.000 1.013 368 A HN 1.585 nan 8.150 nan 0.000 0.493 369 A N 0.845 123.782 122.820 0.195 0.000 2.594 369 A HA 0.705 5.014 4.320 -0.018 0.000 0.291 369 A C -1.239 176.505 177.584 0.268 0.000 1.105 369 A CA -0.449 51.709 52.037 0.202 0.000 0.694 369 A CB 1.499 20.563 19.000 0.106 0.000 1.291 369 A HN 1.399 nan 8.150 nan 0.000 0.410 370 V N 1.449 121.476 119.914 0.189 0.000 2.488 370 V HA 0.483 4.592 4.120 -0.018 0.000 0.293 370 V C -0.746 175.358 176.094 0.017 0.000 1.027 370 V CA -0.241 62.118 62.300 0.098 0.000 0.862 370 V CB 1.171 33.098 31.823 0.173 0.000 1.008 370 V HN 0.931 nan 8.190 nan 0.000 0.428 371 E N 2.451 122.588 120.200 -0.104 0.000 2.293 371 E HA 0.839 5.178 4.350 -0.018 0.000 0.270 371 E C -0.067 176.284 176.600 -0.415 0.000 0.879 371 E CA -0.641 55.671 56.400 -0.147 0.000 0.756 371 E CB 2.860 32.609 29.700 0.081 0.000 1.208 371 E HN 0.841 nan 8.360 nan 0.000 0.428 372 G N 1.939 110.255 108.800 -0.807 0.000 2.623 372 G HA2 0.557 4.506 3.960 -0.018 0.000 0.290 372 G HA3 0.557 4.506 3.960 -0.018 0.000 0.290 372 G C -2.955 171.565 174.900 -0.633 0.000 1.437 372 G CA -0.917 43.459 45.100 -1.207 0.000 0.798 372 G HN 0.347 nan 8.290 nan 0.000 0.488 373 P HA 0.747 nan 4.420 nan 0.000 0.285 373 P C -1.659 175.335 177.300 -0.510 0.000 1.280 373 P CA -0.705 62.197 63.100 -0.331 0.000 0.862 373 P CB 1.841 33.597 31.700 0.092 0.000 1.153 374 F N -0.575 119.379 119.950 0.007 0.000 2.539 374 F HA 0.212 4.728 4.527 -0.018 0.000 0.328 374 F C 0.154 175.984 175.800 0.050 0.000 1.148 374 F CA -0.976 57.055 58.000 0.051 0.000 0.940 374 F CB 1.928 41.011 39.000 0.138 0.000 1.194 374 F HN -0.072 nan 8.300 nan 0.000 0.438 375 V N 2.913 122.927 119.914 0.167 0.000 2.521 375 V HA 0.254 4.363 4.120 -0.018 0.000 0.286 375 V C 0.036 176.186 176.094 0.093 0.000 1.034 375 V CA 0.273 62.640 62.300 0.112 0.000 1.045 375 V CB 0.543 32.410 31.823 0.073 0.000 0.974 375 V HN 0.809 nan 8.190 nan 0.000 0.480 376 T N 6.530 121.129 114.554 0.076 0.000 2.949 376 T HA 0.512 4.852 4.350 -0.018 0.000 0.300 376 T C -0.343 174.380 174.700 0.038 0.000 0.988 376 T CA -0.487 61.636 62.100 0.038 0.000 0.993 376 T CB 0.964 69.849 68.868 0.027 0.000 0.984 376 T HN 0.348 nan 8.240 nan 0.000 0.442 377 L N 2.268 123.506 121.223 0.024 0.000 2.439 377 L HA 0.369 4.698 4.340 -0.018 0.000 0.261 377 L C 0.095 176.978 176.870 0.021 0.000 1.153 377 L CA -0.549 54.306 54.840 0.024 0.000 0.808 377 L CB 0.192 42.261 42.059 0.017 0.000 1.126 377 L HN 0.669 nan 8.230 nan 0.000 0.460 378 D N 1.680 122.094 120.400 0.023 0.000 2.737 378 D HA -0.212 4.417 4.640 -0.018 0.000 0.238 378 D C 0.765 177.081 176.300 0.028 0.000 1.157 378 D CA 0.804 54.817 54.000 0.021 0.000 0.694 378 D CB -0.496 40.310 40.800 0.011 0.000 1.021 378 D HN 0.528 nan 8.370 nan 0.000 0.420 379 M N -0.530 119.093 119.600 0.038 0.000 2.349 379 M HA -0.057 4.413 4.480 -0.018 0.000 0.266 379 M C 1.935 178.266 176.300 0.051 0.000 1.076 379 M CA 0.908 56.237 55.300 0.048 0.000 1.126 379 M CB 0.005 32.641 32.600 0.059 0.000 1.392 379 M HN 0.099 nan 8.290 nan 0.000 0.440 380 E N 1.157 121.383 120.200 0.044 0.000 2.153 380 E HA -0.213 4.126 4.350 -0.018 0.000 0.194 380 E C 0.958 177.579 176.600 0.036 0.000 0.988 380 E CA 1.409 57.834 56.400 0.041 0.000 0.811 380 E CB -0.290 29.429 29.700 0.031 0.000 0.746 380 E HN 0.649 nan 8.360 nan 0.000 0.466 381 D N -0.545 119.872 120.400 0.028 0.000 2.336 381 D HA -0.049 4.580 4.640 -0.018 0.000 0.229 381 D C 0.996 177.314 176.300 0.030 0.000 1.061 381 D CA 0.115 54.127 54.000 0.020 0.000 0.875 381 D CB -0.344 40.461 40.800 0.007 0.000 0.904 381 D HN 0.078 nan 8.370 nan 0.000 0.525 382 C N -0.049 119.280 119.300 0.049 0.000 2.563 382 C HA 0.423 4.873 4.460 -0.018 0.000 0.268 382 C C 1.581 176.631 174.990 0.099 0.000 1.365 382 C CA 0.079 59.137 59.018 0.066 0.000 1.754 382 C CB -0.902 26.888 27.740 0.083 0.000 1.932 382 C HN 0.508 nan 8.230 nan 0.000 0.536 383 G N -1.174 107.687 108.800 0.101 0.000 2.476 383 G HA2 0.414 4.363 3.960 -0.018 0.000 0.286 383 G HA3 0.414 4.363 3.960 -0.018 0.000 0.286 383 G C -1.001 173.998 174.900 0.166 0.000 1.177 383 G CA -0.166 45.021 45.100 0.145 0.000 0.870 383 G HN 0.411 nan 8.290 nan 0.000 0.528 384 Y N 1.803 122.163 120.300 0.099 0.000 2.486 384 Y HA 0.270 4.810 4.550 -0.017 0.000 0.348 384 Y C 0.100 176.042 175.900 0.070 0.000 1.000 384 Y CA -1.061 57.099 58.100 0.100 0.000 1.253 384 Y CB 0.303 38.845 38.460 0.137 0.000 1.140 384 Y HN 0.295 nan 8.280 nan 0.000 0.526 385 N N 8.886 127.341 118.700 -0.408 0.000 2.439 385 N HA 0.187 4.917 4.740 -0.018 0.000 0.243 385 N C 0.200 175.340 175.510 -0.616 0.000 1.088 385 N CA -0.020 52.791 53.050 -0.398 0.000 0.940 385 N CB 0.488 38.858 38.487 -0.195 0.000 1.180 385 N HN 0.759 nan 8.380 nan 0.000 0.505 386 I N 0.000 120.208 120.570 -0.604 0.000 2.984 386 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 386 I CA 0.000 61.054 61.300 -0.410 0.000 1.566 386 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494