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 1zcf_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.006 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 3.675 124.894 121.223 -0.007 0.000 2.452 4 L HA 0.331 4.666 4.340 -0.008 0.000 0.267 4 L C -1.826 175.038 176.870 -0.012 0.000 1.188 4 L CA -1.038 53.795 54.840 -0.011 0.000 0.821 4 L CB 0.319 42.370 42.059 -0.012 0.000 1.102 4 L HN 0.353 nan 8.230 nan 0.000 0.470 5 P HA 0.214 nan 4.420 nan 0.000 0.282 5 P C -1.584 175.706 177.300 -0.016 0.000 1.259 5 P CA -0.739 62.353 63.100 -0.014 0.000 0.826 5 P CB 0.953 32.644 31.700 -0.014 0.000 1.064 6 N N 1.734 120.425 118.700 -0.015 0.000 2.426 6 N HA 0.432 5.167 4.740 -0.008 0.000 0.275 6 N C -0.095 175.404 175.510 -0.018 0.000 1.019 6 N CA -0.240 52.800 53.050 -0.016 0.000 0.941 6 N CB 1.274 39.753 38.487 -0.013 0.000 1.123 6 N HN 0.395 nan 8.380 nan 0.000 0.486 7 I N 0.967 121.524 120.570 -0.022 0.000 2.785 7 I HA 0.416 4.581 4.170 -0.008 0.000 0.302 7 I C -0.543 175.557 176.117 -0.027 0.000 1.069 7 I CA -1.149 60.136 61.300 -0.025 0.000 1.045 7 I CB 2.469 40.450 38.000 -0.031 0.000 1.236 7 I HN -0.009 nan 8.210 nan 0.000 0.429 8 V N 5.480 125.375 119.914 -0.030 0.000 2.495 8 V HA 0.444 4.559 4.120 -0.008 0.000 0.298 8 V C -0.226 175.841 176.094 -0.044 0.000 1.031 8 V CA -0.670 61.610 62.300 -0.033 0.000 0.871 8 V CB 2.149 33.954 31.823 -0.030 0.000 0.988 8 V HN 0.351 nan 8.190 nan 0.000 0.432 9 I N 5.667 126.212 120.570 -0.043 0.000 2.321 9 I HA 0.415 4.580 4.170 -0.008 0.000 0.291 9 I C -0.299 175.784 176.117 -0.055 0.000 0.998 9 I CA -0.256 61.013 61.300 -0.052 0.000 1.227 9 I CB 1.447 39.423 38.000 -0.040 0.000 1.368 9 I HN 0.391 nan 8.210 nan 0.000 0.466 10 L N 5.884 127.060 121.223 -0.078 0.000 2.280 10 L HA 0.619 4.954 4.340 -0.008 0.000 0.287 10 L C 0.423 177.249 176.870 -0.074 0.000 1.023 10 L CA -0.595 54.200 54.840 -0.076 0.000 0.819 10 L CB 1.572 43.574 42.059 -0.094 0.000 1.212 10 L HN 0.624 nan 8.230 nan 0.000 0.420 11 A N 1.736 124.527 122.820 -0.048 0.000 2.304 11 A HA 0.642 4.957 4.320 -0.008 0.000 0.301 11 A C 0.681 178.248 177.584 -0.028 0.000 1.132 11 A CA 0.006 52.022 52.037 -0.035 0.000 0.819 11 A CB 0.987 19.973 19.000 -0.024 0.000 1.094 11 A HN 0.829 nan 8.150 nan 0.000 0.492 12 T N -1.829 112.712 114.554 -0.022 0.000 3.080 12 T HA 0.531 4.876 4.350 -0.008 0.000 0.280 12 T C 0.884 175.558 174.700 -0.043 0.000 0.926 12 T CA 1.176 63.262 62.100 -0.023 0.000 0.883 12 T CB -0.326 68.544 68.868 0.004 0.000 1.194 12 T HN 2.589 nan 8.240 nan 0.000 0.541 13 G N 0.196 108.977 108.800 -0.033 0.000 2.358 13 G HA2 0.445 4.400 3.960 -0.008 0.000 0.198 13 G HA3 0.445 4.400 3.960 -0.008 0.000 0.198 13 G C 0.289 175.174 174.900 -0.025 0.000 1.220 13 G CA 0.154 45.236 45.100 -0.030 0.000 1.187 13 G HN 1.991 nan 8.290 nan 0.000 0.544 14 G N -3.206 105.576 108.800 -0.030 0.000 2.396 14 G HA2 0.376 4.331 3.960 -0.008 0.000 0.254 14 G HA3 0.376 4.331 3.960 -0.008 0.000 0.254 14 G C 0.640 175.565 174.900 0.041 0.000 1.248 14 G CA 0.900 45.995 45.100 -0.007 0.000 1.033 14 G HN 1.817 nan 8.290 nan 0.000 0.502 15 T N 0.224 114.820 114.554 0.069 0.000 3.021 15 T HA 0.196 4.541 4.350 -0.008 0.000 0.245 15 T C 2.433 177.194 174.700 0.102 0.000 1.028 15 T CA 1.140 63.313 62.100 0.121 0.000 1.139 15 T CB -0.129 68.817 68.868 0.131 0.000 0.884 15 T HN 0.713 nan 8.240 nan 0.000 0.457 16 I N 1.542 122.156 120.570 0.074 0.000 2.300 16 I HA -0.149 4.016 4.170 -0.008 0.000 0.252 16 I C 1.175 177.318 176.117 0.044 0.000 1.119 16 I CA 1.178 62.511 61.300 0.055 0.000 1.384 16 I CB -0.155 37.873 38.000 0.047 0.000 1.062 16 I HN 0.148 nan 8.210 nan 0.000 0.426 17 A N 1.000 123.847 122.820 0.045 0.000 3.257 17 A HA 0.654 4.969 4.320 -0.008 0.000 0.308 17 A C 0.207 177.820 177.584 0.049 0.000 1.175 17 A CA 0.225 52.282 52.037 0.034 0.000 1.018 17 A CB -0.480 18.534 19.000 0.022 0.000 1.088 17 A HN 0.473 nan 8.150 nan 0.000 0.567 18 G N 0.361 109.198 108.800 0.061 0.000 2.659 18 G HA2 0.478 4.433 3.960 -0.008 0.000 0.291 18 G HA3 0.478 4.433 3.960 -0.008 0.000 0.291 18 G C -0.386 174.521 174.900 0.011 0.000 1.379 18 G CA 0.165 45.320 45.100 0.093 0.000 1.254 18 G HN 0.739 nan 8.290 nan 0.000 0.590 19 S N 1.143 116.809 115.700 -0.056 0.000 2.652 19 S HA 0.860 5.325 4.470 -0.008 0.000 0.270 19 S C 0.981 175.340 174.600 -0.403 0.000 1.243 19 S CA 0.209 58.308 58.200 -0.169 0.000 0.999 19 S CB 2.124 65.264 63.200 -0.099 0.000 0.973 19 S HN 1.516 nan 8.310 nan 0.000 0.544 20 A N 1.409 123.939 122.820 -0.483 0.000 3.469 20 A HA 0.891 5.206 4.320 -0.008 0.000 0.198 20 A C 1.078 178.499 177.584 -0.272 0.000 2.008 20 A CA 0.064 51.709 52.037 -0.654 0.000 1.746 20 A CB -0.745 17.899 19.000 -0.594 0.000 1.237 20 A HN 1.880 nan 8.150 nan 0.000 0.358 21 A N -2.380 120.333 122.820 -0.179 0.000 2.584 21 A HA 0.643 4.958 4.320 -0.008 0.000 0.220 21 A C 0.118 177.663 177.584 -0.065 0.000 1.182 21 A CA 1.132 53.116 52.037 -0.088 0.000 1.043 21 A CB -0.499 18.473 19.000 -0.047 0.000 1.164 21 A HN 2.116 nan 8.150 nan 0.000 0.506 22 A N -0.491 122.282 122.820 -0.078 0.000 2.612 22 A HA 0.607 4.923 4.320 -0.008 0.000 0.293 22 A C 0.110 177.662 177.584 -0.053 0.000 1.075 22 A CA -0.158 51.849 52.037 -0.051 0.000 0.680 22 A CB 0.172 19.152 19.000 -0.032 0.000 1.279 22 A HN 0.018 nan 8.150 nan 0.000 0.411 23 N N 0.292 118.970 118.700 -0.036 0.000 2.223 23 N HA -0.077 4.658 4.740 -0.008 0.000 0.185 23 N C 0.917 176.412 175.510 -0.026 0.000 1.016 23 N CA 2.115 55.146 53.050 -0.031 0.000 0.863 23 N CB 0.029 38.503 38.487 -0.021 0.000 0.983 23 N HN 0.787 nan 8.380 nan 0.000 0.429 24 T N -3.059 111.483 114.554 -0.020 0.000 3.584 24 T HA 0.180 4.525 4.350 -0.008 0.000 0.259 24 T C -0.369 174.329 174.700 -0.003 0.000 1.009 24 T CA -0.676 61.418 62.100 -0.009 0.000 1.103 24 T CB -0.086 68.781 68.868 -0.003 0.000 1.099 24 T HN 0.006 nan 8.240 nan 0.000 0.539 25 Q N 1.393 121.184 119.800 -0.015 0.000 2.421 25 Q HA 0.345 4.680 4.340 -0.008 0.000 0.242 25 Q C -0.668 175.355 176.000 0.039 0.000 1.024 25 Q CA -0.321 55.484 55.803 0.003 0.000 0.891 25 Q CB 0.532 29.258 28.738 -0.021 0.000 1.222 25 Q HN 0.329 nan 8.270 nan 0.000 0.483 26 T N 2.943 117.540 114.554 0.072 0.000 3.268 26 T HA 0.211 4.556 4.350 -0.008 0.000 0.258 26 T C -0.438 174.339 174.700 0.129 0.000 0.966 26 T CA -0.157 62.014 62.100 0.118 0.000 0.952 26 T CB 0.337 69.251 68.868 0.076 0.000 1.132 26 T HN 0.392 nan 8.240 nan 0.000 0.536 27 T N 0.905 115.559 114.554 0.165 0.000 2.940 27 T HA 0.534 4.879 4.350 -0.008 0.000 0.288 27 T C 0.957 175.749 174.700 0.154 0.000 1.033 27 T CA -0.747 61.427 62.100 0.124 0.000 1.033 27 T CB 1.445 70.366 68.868 0.087 0.000 1.079 27 T HN 0.295 nan 8.240 nan 0.000 0.496 28 G N 1.880 110.704 108.800 0.041 0.000 2.230 28 G HA2 0.258 4.213 3.960 -0.008 0.000 0.282 28 G HA3 0.258 4.213 3.960 -0.008 0.000 0.282 28 G C -0.365 174.541 174.900 0.011 0.000 0.999 28 G CA 0.335 45.410 45.100 -0.041 0.000 1.326 28 G HN 0.626 nan 8.290 nan 0.000 0.397 29 Y N -0.209 120.091 120.300 -0.000 0.000 2.772 29 Y HA 0.713 5.258 4.550 -0.008 0.000 0.324 29 Y C 0.325 176.224 175.900 -0.002 0.000 1.169 29 Y CA -2.120 55.980 58.100 -0.001 0.000 1.198 29 Y CB 1.256 39.717 38.460 0.000 0.000 1.402 29 Y HN 0.175 nan 8.280 nan 0.000 0.577 30 K N 1.421 122.002 120.400 0.302 0.000 2.267 30 K HA 0.678 4.993 4.320 -0.008 0.000 0.282 30 K C -1.091 175.672 176.600 0.271 0.000 1.078 30 K CA -0.324 56.056 56.287 0.155 0.000 0.903 30 K CB 0.143 32.719 32.500 0.126 0.000 1.111 30 K HN 0.857 nan 8.250 nan 0.000 0.475 31 A N 2.517 125.348 122.820 0.019 0.000 2.325 31 A HA 0.668 4.983 4.320 -0.008 0.000 0.333 31 A C 0.692 178.310 177.584 0.056 0.000 1.155 31 A CA 0.047 52.145 52.037 0.102 0.000 0.814 31 A CB 1.040 19.969 19.000 -0.118 0.000 1.206 31 A HN 0.935 nan 8.150 nan 0.000 0.482 32 G N -0.370 108.479 108.800 0.081 0.000 2.134 32 G HA2 0.189 4.144 3.960 -0.008 0.000 0.209 32 G HA3 0.189 4.144 3.960 -0.008 0.000 0.209 32 G C 0.460 175.380 174.900 0.032 0.000 0.993 32 G CA 0.194 45.314 45.100 0.033 0.000 0.669 32 G HN 2.063 nan 8.290 nan 0.000 0.519 33 A N 0.536 123.387 122.820 0.052 0.000 3.202 33 A HA 0.743 5.058 4.320 -0.008 0.000 0.258 33 A C 0.302 177.901 177.584 0.024 0.000 1.572 33 A CA 0.133 52.192 52.037 0.035 0.000 1.241 33 A CB -0.113 18.913 19.000 0.044 0.000 1.127 33 A HN 0.753 nan 8.150 nan 0.000 0.648 34 L N 0.289 121.522 121.223 0.018 0.000 2.493 34 L HA 0.508 4.843 4.340 -0.008 0.000 0.265 34 L C 0.671 177.544 176.870 0.005 0.000 0.954 34 L CA -0.816 54.030 54.840 0.011 0.000 0.844 34 L CB 2.160 44.227 42.059 0.014 0.000 1.302 34 L HN 0.522 nan 8.230 nan 0.000 0.405 35 G N 0.618 109.419 108.800 0.002 0.000 2.616 35 G HA2 0.303 4.258 3.960 -0.008 0.000 0.268 35 G HA3 0.303 4.258 3.960 -0.008 0.000 0.268 35 G C 0.691 175.589 174.900 -0.003 0.000 1.213 35 G CA -0.254 44.845 45.100 -0.002 0.000 0.926 35 G HN 0.420 nan 8.290 nan 0.000 0.523 36 V N -0.360 119.550 119.914 -0.006 0.000 3.306 36 V HA 0.017 4.132 4.120 -0.008 0.000 0.264 36 V C 2.072 178.163 176.094 -0.006 0.000 1.149 36 V CA 1.485 63.780 62.300 -0.008 0.000 1.143 36 V CB -0.419 31.396 31.823 -0.013 0.000 0.767 36 V HN 0.645 nan 8.190 nan 0.000 0.476 37 E N 0.873 121.070 120.200 -0.005 0.000 2.046 37 E HA -0.136 4.209 4.350 -0.008 0.000 0.190 37 E C 2.362 178.961 176.600 -0.001 0.000 0.982 37 E CA 1.864 58.262 56.400 -0.004 0.000 0.800 37 E CB -1.022 28.676 29.700 -0.003 0.000 0.756 37 E HN 0.846 nan 8.360 nan 0.000 0.449 38 T N 0.602 115.156 114.554 -0.000 0.000 2.674 38 T HA -0.121 4.224 4.350 -0.008 0.000 0.265 38 T C 2.276 176.978 174.700 0.004 0.000 1.039 38 T CA 1.138 63.239 62.100 0.001 0.000 1.150 38 T CB -0.814 68.055 68.868 0.001 0.000 0.864 38 T HN 0.063 nan 8.240 nan 0.000 0.427 39 L N 0.660 121.885 121.223 0.004 0.000 2.123 39 L HA -0.173 4.162 4.340 -0.008 0.000 0.217 39 L C 2.783 179.659 176.870 0.010 0.000 1.081 39 L CA 1.306 56.151 54.840 0.008 0.000 0.772 39 L CB -1.019 41.043 42.059 0.006 0.000 0.890 39 L HN 0.287 nan 8.230 nan 0.000 0.437 40 I N -0.539 120.034 120.570 0.005 0.000 2.208 40 I HA -0.256 3.909 4.170 -0.008 0.000 0.245 40 I C 2.677 178.801 176.117 0.011 0.000 1.097 40 I CA 1.392 62.696 61.300 0.006 0.000 1.363 40 I CB -1.355 36.646 38.000 0.001 0.000 1.051 40 I HN 0.403 nan 8.210 nan 0.000 0.413 41 Q N 1.382 121.187 119.800 0.009 0.000 1.891 41 Q HA -0.142 4.193 4.340 -0.008 0.000 0.214 41 Q C 2.470 178.479 176.000 0.014 0.000 0.995 41 Q CA 1.962 57.771 55.803 0.009 0.000 0.866 41 Q CB -1.306 27.435 28.738 0.006 0.000 0.931 41 Q HN 0.461 nan 8.270 nan 0.000 0.422 42 A N 0.585 123.413 122.820 0.013 0.000 2.016 42 A HA -0.175 4.140 4.320 -0.008 0.000 0.225 42 A C 1.250 178.849 177.584 0.025 0.000 1.230 42 A CA 1.994 54.040 52.037 0.015 0.000 0.678 42 A CB -0.438 18.571 19.000 0.015 0.000 0.826 42 A HN 0.208 nan 8.150 nan 0.000 0.484 43 V N -0.167 119.769 119.914 0.036 0.000 2.320 43 V HA 0.224 4.339 4.120 -0.008 0.000 0.268 43 V C -2.226 173.904 176.094 0.060 0.000 1.021 43 V CA -0.592 61.743 62.300 0.059 0.000 0.813 43 V CB 1.557 33.436 31.823 0.093 0.000 1.054 43 V HN 0.192 nan 8.190 nan 0.000 0.444 44 P HA 0.024 nan 4.420 nan 0.000 0.237 44 P C 0.952 178.286 177.300 0.056 0.000 1.178 44 P CA 0.535 63.659 63.100 0.040 0.000 0.766 44 P CB 0.403 32.119 31.700 0.027 0.000 0.876 45 E N -0.805 119.451 120.200 0.093 0.000 2.427 45 E HA -0.005 4.340 4.350 -0.008 0.000 0.196 45 E C 1.661 178.349 176.600 0.147 0.000 1.028 45 E CA 0.390 56.875 56.400 0.141 0.000 0.864 45 E CB -0.863 28.955 29.700 0.196 0.000 0.813 45 E HN 0.247 nan 8.360 nan 0.000 0.514 46 L N 0.748 122.028 121.223 0.096 0.000 2.083 46 L HA -0.206 4.129 4.340 -0.008 0.000 0.209 46 L C 1.959 178.819 176.870 -0.017 0.000 1.083 46 L CA 1.281 56.122 54.840 0.002 0.000 0.752 46 L CB -0.309 41.749 42.059 -0.001 0.000 0.899 46 L HN 0.101 nan 8.230 nan 0.000 0.433 47 K N -0.662 119.743 120.400 0.008 0.000 2.211 47 K HA -0.150 4.165 4.320 -0.008 0.000 0.204 47 K C 1.962 178.562 176.600 0.000 0.000 1.047 47 K CA 1.705 57.992 56.287 0.002 0.000 0.935 47 K CB -0.305 32.201 32.500 0.010 0.000 0.728 47 K HN 0.328 nan 8.250 nan 0.000 0.452 48 T N 1.701 116.263 114.554 0.014 0.000 2.904 48 T HA -0.038 4.307 4.350 -0.008 0.000 0.267 48 T C 1.819 176.514 174.700 -0.008 0.000 1.059 48 T CA 0.756 62.865 62.100 0.016 0.000 1.137 48 T CB -0.045 68.850 68.868 0.045 0.000 0.879 48 T HN 0.105 nan 8.240 nan 0.000 0.467 49 L N 0.255 121.454 121.223 -0.040 0.000 1.973 49 L HA 0.209 4.544 4.340 -0.008 0.000 0.208 49 L C 1.073 177.910 176.870 -0.055 0.000 1.073 49 L CA 0.794 55.587 54.840 -0.078 0.000 0.746 49 L CB -0.291 41.665 42.059 -0.172 0.000 0.891 49 L HN 0.273 nan 8.230 nan 0.000 0.433 50 A N -0.545 122.244 122.820 -0.052 0.000 2.594 50 A HA 0.372 4.687 4.320 -0.008 0.000 0.296 50 A C -1.250 176.316 177.584 -0.030 0.000 1.056 50 A CA -0.888 51.127 52.037 -0.037 0.000 0.693 50 A CB 0.691 19.666 19.000 -0.041 0.000 1.278 50 A HN 0.287 nan 8.150 nan 0.000 0.408 51 N N 1.632 120.319 118.700 -0.021 0.000 2.513 51 N HA 0.431 5.166 4.740 -0.008 0.000 0.268 51 N C -0.096 175.402 175.510 -0.020 0.000 1.180 51 N CA 0.264 53.304 53.050 -0.017 0.000 0.948 51 N CB 0.873 39.352 38.487 -0.012 0.000 1.083 51 N HN 1.000 nan 8.380 nan 0.000 0.455 52 I N -3.113 117.446 120.570 -0.019 0.000 2.785 52 I HA 0.611 4.776 4.170 -0.008 0.000 0.302 52 I C -0.878 175.228 176.117 -0.017 0.000 1.069 52 I CA -1.131 60.157 61.300 -0.021 0.000 1.045 52 I CB 2.176 40.161 38.000 -0.026 0.000 1.236 52 I HN 0.247 nan 8.210 nan 0.000 0.429 53 K N 2.969 123.358 120.400 -0.019 0.000 2.316 53 K HA 0.742 5.057 4.320 -0.008 0.000 0.251 53 K C -0.466 176.122 176.600 -0.020 0.000 0.934 53 K CA -0.737 55.540 56.287 -0.017 0.000 0.802 53 K CB 2.363 34.853 32.500 -0.015 0.000 1.171 53 K HN 0.940 nan 8.250 nan 0.000 0.426 54 G N 1.449 110.238 108.800 -0.018 0.000 2.481 54 G HA2 0.494 4.449 3.960 -0.008 0.000 0.315 54 G HA3 0.494 4.449 3.960 -0.008 0.000 0.315 54 G C -1.109 173.779 174.900 -0.019 0.000 1.231 54 G CA -0.341 44.747 45.100 -0.020 0.000 0.968 54 G HN 0.522 nan 8.290 nan 0.000 0.482 55 E N -0.603 119.583 120.200 -0.023 0.000 2.392 55 E HA 0.395 4.740 4.350 -0.008 0.000 0.269 55 E C -1.288 175.299 176.600 -0.022 0.000 0.924 55 E CA -0.860 55.527 56.400 -0.022 0.000 0.784 55 E CB 2.576 32.261 29.700 -0.024 0.000 1.292 55 E HN 0.301 nan 8.360 nan 0.000 0.447 56 Q N 1.410 121.198 119.800 -0.019 0.000 2.413 56 Q HA 0.239 4.574 4.340 -0.008 0.000 0.258 56 Q C -0.569 175.420 176.000 -0.019 0.000 1.037 56 Q CA -0.092 55.700 55.803 -0.018 0.000 0.764 56 Q CB 1.293 30.023 28.738 -0.014 0.000 1.217 56 Q HN 0.394 nan 8.270 nan 0.000 0.490 57 V N 1.442 121.342 119.914 -0.023 0.000 2.951 57 V HA 0.524 4.639 4.120 -0.008 0.000 0.255 57 V C 0.575 176.658 176.094 -0.018 0.000 1.088 57 V CA 1.039 63.326 62.300 -0.022 0.000 1.109 57 V CB -0.711 31.096 31.823 -0.027 0.000 0.724 57 V HN 0.776 nan 8.190 nan 0.000 0.471 58 A N -0.217 122.593 122.820 -0.018 0.000 2.402 58 A HA 0.610 4.925 4.320 -0.008 0.000 0.295 58 A C -0.573 176.999 177.584 -0.019 0.000 1.001 58 A CA 0.155 52.182 52.037 -0.017 0.000 0.592 58 A CB 0.357 19.346 19.000 -0.018 0.000 1.404 58 A HN 0.751 nan 8.150 nan 0.000 0.493 59 S N -0.010 115.678 115.700 -0.019 0.000 2.413 59 S HA 0.630 5.095 4.470 -0.008 0.000 0.170 59 S C -0.832 173.755 174.600 -0.022 0.000 1.294 59 S CA -0.082 58.107 58.200 -0.019 0.000 1.201 59 S CB -0.067 63.126 63.200 -0.011 0.000 1.328 59 S HN 1.717 nan 8.310 nan 0.000 0.418 60 I N 1.573 122.122 120.570 -0.035 0.000 2.802 60 I HA 0.716 4.881 4.170 -0.008 0.000 0.298 60 I C 0.340 176.420 176.117 -0.061 0.000 1.176 60 I CA -0.700 60.577 61.300 -0.039 0.000 1.025 60 I CB 1.934 39.914 38.000 -0.033 0.000 1.243 60 I HN 0.716 nan 8.210 nan 0.000 0.424 61 G N 2.663 111.429 108.800 -0.057 0.000 2.432 61 G HA2 0.126 4.081 3.960 -0.008 0.000 0.239 61 G HA3 0.126 4.081 3.960 -0.008 0.000 0.239 61 G C 1.022 175.867 174.900 -0.091 0.000 1.291 61 G CA 0.302 45.358 45.100 -0.073 0.000 0.863 61 G HN 0.858 nan 8.290 nan 0.000 0.560 62 S N 0.915 116.539 115.700 -0.127 0.000 2.469 62 S HA -0.134 4.331 4.470 -0.008 0.000 0.238 62 S C 1.673 176.250 174.600 -0.039 0.000 0.998 62 S CA 1.652 59.766 58.200 -0.145 0.000 0.957 62 S CB -0.145 62.945 63.200 -0.184 0.000 0.764 62 S HN 0.649 nan 8.310 nan 0.000 0.514 63 E N 2.115 122.296 120.200 -0.033 0.000 2.150 63 E HA 0.049 4.394 4.350 -0.008 0.000 0.193 63 E C 1.281 177.876 176.600 -0.008 0.000 0.985 63 E CA 0.869 57.262 56.400 -0.012 0.000 0.814 63 E CB -0.259 29.426 29.700 -0.024 0.000 0.752 63 E HN 0.540 nan 8.360 nan 0.000 0.466 64 N N 0.312 119.000 118.700 -0.019 0.000 2.279 64 N HA 0.089 4.824 4.740 -0.008 0.000 0.226 64 N C -0.186 175.319 175.510 -0.008 0.000 1.126 64 N CA -0.172 52.871 53.050 -0.012 0.000 0.846 64 N CB 0.249 38.726 38.487 -0.018 0.000 1.050 64 N HN 0.173 nan 8.380 nan 0.000 0.502 65 M N 1.834 121.434 119.600 0.000 0.000 2.245 65 M HA 0.032 4.507 4.480 -0.008 0.000 0.344 65 M C 0.225 176.535 176.300 0.016 0.000 1.170 65 M CA 0.131 55.441 55.300 0.017 0.000 1.135 65 M CB 0.293 32.941 32.600 0.080 0.000 1.574 65 M HN 0.134 nan 8.290 nan 0.000 0.452 66 T N 0.856 115.410 114.554 -0.001 0.000 2.916 66 T HA 0.516 4.861 4.350 -0.008 0.000 0.292 66 T C 0.859 175.534 174.700 -0.042 0.000 1.055 66 T CA -0.315 61.779 62.100 -0.010 0.000 1.009 66 T CB 1.097 69.961 68.868 -0.007 0.000 1.118 66 T HN 0.733 nan 8.240 nan 0.000 0.497 67 S N 1.079 116.759 115.700 -0.033 0.000 2.402 67 S HA -0.223 4.242 4.470 -0.008 0.000 0.233 67 S C 1.177 175.725 174.600 -0.087 0.000 1.030 67 S CA 1.754 59.915 58.200 -0.064 0.000 1.003 67 S CB -0.937 62.270 63.200 0.012 0.000 0.813 67 S HN 0.809 nan 8.310 nan 0.000 0.477 68 D N 1.544 121.917 120.400 -0.045 0.000 2.123 68 D HA -0.074 4.561 4.640 -0.008 0.000 0.196 68 D C 1.977 178.239 176.300 -0.063 0.000 0.992 68 D CA 1.373 55.350 54.000 -0.038 0.000 0.833 68 D CB -0.426 40.364 40.800 -0.018 0.000 0.954 68 D HN 0.361 nan 8.370 nan 0.000 0.455 69 V N 0.325 120.196 119.914 -0.072 0.000 2.307 69 V HA -0.190 3.925 4.120 -0.008 0.000 0.245 69 V C 2.222 178.235 176.094 -0.134 0.000 1.045 69 V CA 1.009 63.264 62.300 -0.075 0.000 1.024 69 V CB -0.481 31.314 31.823 -0.047 0.000 0.651 69 V HN 0.164 nan 8.190 nan 0.000 0.449 70 L N -0.662 120.414 121.223 -0.244 0.000 2.129 70 L HA -0.179 4.156 4.340 -0.008 0.000 0.212 70 L C 2.225 178.841 176.870 -0.424 0.000 1.087 70 L CA 1.554 56.109 54.840 -0.475 0.000 0.757 70 L CB -1.033 40.433 42.059 -0.989 0.000 0.896 70 L HN 0.265 nan 8.230 nan 0.000 0.434 71 L N -1.071 119.998 121.223 -0.257 0.000 2.056 71 L HA -0.144 4.191 4.340 -0.008 0.000 0.207 71 L C 2.355 179.203 176.870 -0.036 0.000 1.078 71 L CA 1.901 56.694 54.840 -0.079 0.000 0.749 71 L CB -1.086 40.963 42.059 -0.018 0.000 0.901 71 L HN 0.261 nan 8.230 nan 0.000 0.433 72 T N -0.565 113.959 114.554 -0.049 0.000 2.951 72 T HA -0.110 4.236 4.350 -0.008 0.000 0.268 72 T C 1.713 176.398 174.700 -0.025 0.000 1.073 72 T CA 1.120 63.204 62.100 -0.026 0.000 1.134 72 T CB -0.117 68.735 68.868 -0.027 0.000 0.884 72 T HN 0.165 nan 8.240 nan 0.000 0.479 73 L N 1.929 123.125 121.223 -0.045 0.000 2.049 73 L HA 0.038 4.373 4.340 -0.008 0.000 0.203 73 L C 2.596 179.465 176.870 -0.001 0.000 1.074 73 L CA 1.884 56.706 54.840 -0.030 0.000 0.749 73 L CB -1.131 40.904 42.059 -0.040 0.000 0.907 73 L HN 0.274 nan 8.230 nan 0.000 0.439 74 S N -0.388 115.322 115.700 0.016 0.000 2.365 74 S HA -0.284 4.181 4.470 -0.008 0.000 0.225 74 S C 1.963 176.599 174.600 0.060 0.000 1.039 74 S CA 1.564 59.812 58.200 0.081 0.000 1.033 74 S CB -0.762 62.545 63.200 0.178 0.000 0.887 74 S HN 0.516 nan 8.310 nan 0.000 0.447 75 K N 1.055 121.482 120.400 0.046 0.000 2.009 75 K HA -0.107 4.208 4.320 -0.008 0.000 0.210 75 K C 2.547 179.159 176.600 0.020 0.000 1.049 75 K CA 1.613 57.921 56.287 0.034 0.000 0.929 75 K CB -0.286 32.230 32.500 0.026 0.000 0.714 75 K HN 0.229 nan 8.250 nan 0.000 0.440 76 R N 1.584 122.090 120.500 0.010 0.000 2.094 76 R HA -0.144 4.191 4.340 -0.008 0.000 0.239 76 R C 2.006 178.308 176.300 0.003 0.000 1.137 76 R CA 1.626 57.727 56.100 0.002 0.000 0.943 76 R CB -0.968 29.328 30.300 -0.008 0.000 0.850 76 R HN 0.041 nan 8.270 nan 0.000 0.433 77 V N 1.726 121.643 119.914 0.006 0.000 2.278 77 V HA -0.339 3.776 4.120 -0.008 0.000 0.251 77 V C 2.109 178.212 176.094 0.014 0.000 1.062 77 V CA 2.345 64.650 62.300 0.008 0.000 1.038 77 V CB -0.722 31.115 31.823 0.022 0.000 0.646 77 V HN 0.446 nan 8.190 nan 0.000 0.447 78 N N -0.349 118.364 118.700 0.023 0.000 2.166 78 N HA -0.202 4.533 4.740 -0.008 0.000 0.186 78 N C 1.969 177.487 175.510 0.012 0.000 1.019 78 N CA 1.596 54.659 53.050 0.021 0.000 0.856 78 N CB -0.118 38.385 38.487 0.026 0.000 0.993 78 N HN 0.679 nan 8.380 nan 0.000 0.426 79 E N 0.599 120.804 120.200 0.010 0.000 2.051 79 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 79 E C 1.825 178.426 176.600 0.001 0.000 0.991 79 E CA 0.918 57.321 56.400 0.005 0.000 0.799 79 E CB 0.111 29.814 29.700 0.004 0.000 0.748 79 E HN 0.192 nan 8.360 nan 0.000 0.449 80 L N 0.310 121.532 121.223 -0.001 0.000 2.179 80 L HA -0.069 4.266 4.340 -0.008 0.000 0.208 80 L C 2.266 179.134 176.870 -0.003 0.000 1.096 80 L CA 0.653 55.491 54.840 -0.004 0.000 0.779 80 L CB -0.235 41.818 42.059 -0.009 0.000 0.922 80 L HN 0.158 nan 8.230 nan 0.000 0.443 81 L N -0.213 121.010 121.223 0.000 0.000 2.353 81 L HA -0.148 4.187 4.340 -0.008 0.000 0.220 81 L C 2.568 179.439 176.870 0.001 0.000 1.133 81 L CA 0.767 55.608 54.840 0.002 0.000 0.798 81 L CB -0.628 41.436 42.059 0.008 0.000 0.922 81 L HN 0.306 nan 8.230 nan 0.000 0.445 82 A N -0.331 122.489 122.820 0.001 0.000 2.119 82 A HA -0.019 4.296 4.320 -0.008 0.000 0.216 82 A C 1.468 179.052 177.584 -0.002 0.000 1.152 82 A CA 0.312 52.349 52.037 0.000 0.000 0.708 82 A CB -0.138 18.863 19.000 0.001 0.000 0.805 82 A HN 0.267 nan 8.150 nan 0.000 0.460 83 R N -0.730 119.768 120.500 -0.002 0.000 2.652 83 R HA 0.364 4.699 4.340 -0.008 0.000 0.272 83 R C 0.697 176.994 176.300 -0.004 0.000 1.162 83 R CA 0.306 56.404 56.100 -0.003 0.000 1.199 83 R CB 0.139 30.437 30.300 -0.004 0.000 1.166 83 R HN 0.233 nan 8.270 nan 0.000 0.597 84 S N 0.394 116.091 115.700 -0.004 0.000 2.503 84 S HA -0.038 4.427 4.470 -0.008 0.000 0.215 84 S C 0.503 175.099 174.600 -0.005 0.000 1.003 84 S CA 0.204 58.401 58.200 -0.005 0.000 0.910 84 S CB 0.193 63.390 63.200 -0.004 0.000 0.790 84 S HN 0.645 nan 8.310 nan 0.000 0.514 85 D N 1.083 121.480 120.400 -0.006 0.000 2.368 85 D HA 0.105 4.740 4.640 -0.008 0.000 0.218 85 D C -0.168 176.127 176.300 -0.008 0.000 1.112 85 D CA 0.118 54.114 54.000 -0.007 0.000 0.834 85 D CB 0.335 41.131 40.800 -0.007 0.000 0.953 85 D HN 0.107 nan 8.370 nan 0.000 0.505 86 V N 1.837 121.747 119.914 -0.008 0.000 2.325 86 V HA 0.090 4.205 4.120 -0.008 0.000 0.280 86 V C 0.246 176.335 176.094 -0.008 0.000 1.016 86 V CA -0.542 61.753 62.300 -0.009 0.000 0.818 86 V CB 1.851 33.669 31.823 -0.009 0.000 1.019 86 V HN -0.082 nan 8.190 nan 0.000 0.434 87 D N 3.365 123.760 120.400 -0.009 0.000 2.301 87 D HA 0.224 4.859 4.640 -0.008 0.000 0.206 87 D C 0.887 177.184 176.300 -0.005 0.000 0.979 87 D CA 1.093 55.089 54.000 -0.007 0.000 0.874 87 D CB 1.440 42.235 40.800 -0.008 0.000 0.968 87 D HN 0.683 nan 8.370 nan 0.000 0.510 88 G N -0.581 108.215 108.800 -0.008 0.000 2.608 88 G HA2 0.490 4.446 3.960 -0.008 0.000 0.291 88 G HA3 0.490 4.446 3.960 -0.008 0.000 0.291 88 G C -1.807 173.084 174.900 -0.016 0.000 1.425 88 G CA -0.392 44.705 45.100 -0.006 0.000 0.787 88 G HN -0.069 nan 8.290 nan 0.000 0.484 89 V N -0.294 119.609 119.914 -0.018 0.000 2.733 89 V HA 0.640 4.755 4.120 -0.008 0.000 0.306 89 V C -0.526 175.533 176.094 -0.059 0.000 1.084 89 V CA -0.648 61.628 62.300 -0.040 0.000 0.905 89 V CB 1.782 33.580 31.823 -0.043 0.000 1.010 89 V HN 0.705 nan 8.190 nan 0.000 0.424 90 V N 5.498 125.364 119.914 -0.080 0.000 2.628 90 V HA 0.619 4.734 4.120 -0.008 0.000 0.306 90 V C -0.482 175.512 176.094 -0.167 0.000 1.045 90 V CA -0.534 61.705 62.300 -0.102 0.000 0.905 90 V CB 2.086 33.869 31.823 -0.067 0.000 0.997 90 V HN 0.703 nan 8.190 nan 0.000 0.436 91 I N 2.997 123.408 120.570 -0.264 0.000 2.478 91 I HA 0.364 4.529 4.170 -0.008 0.000 0.287 91 I C 0.174 176.155 176.117 -0.227 0.000 1.042 91 I CA -0.482 60.610 61.300 -0.347 0.000 1.067 91 I CB 2.327 39.875 38.000 -0.754 0.000 1.233 91 I HN 0.701 nan 8.210 nan 0.000 0.431 92 T N 1.977 116.471 114.554 -0.100 0.000 2.869 92 T HA 0.407 4.752 4.350 -0.008 0.000 0.295 92 T C -0.437 174.308 174.700 0.076 0.000 0.987 92 T CA -0.202 61.895 62.100 -0.006 0.000 1.109 92 T CB 1.443 70.309 68.868 -0.004 0.000 0.932 92 T HN 0.654 nan 8.240 nan 0.000 0.518 93 H N 0.546 119.628 119.070 0.020 0.000 2.990 93 H HA 0.477 5.028 4.556 -0.008 0.000 0.336 93 H C 0.174 175.548 175.328 0.077 0.000 1.306 93 H CA -0.402 55.689 56.048 0.072 0.000 1.118 93 H CB 1.714 31.593 29.762 0.195 0.000 1.856 93 H HN 1.013 nan 8.280 nan 0.000 0.538 94 G N -0.140 108.433 108.800 -0.377 0.000 2.569 94 G HA2 0.131 4.086 3.960 -0.008 0.000 0.249 94 G HA3 0.131 4.086 3.960 -0.008 0.000 0.249 94 G C 0.902 175.902 174.900 0.167 0.000 1.216 94 G CA 0.383 45.415 45.100 -0.114 0.000 0.845 94 G HN 0.585 nan 8.290 nan 0.000 0.568 95 T N -1.108 113.538 114.554 0.152 0.000 3.014 95 T HA -0.052 4.293 4.350 -0.008 0.000 0.263 95 T C 1.536 176.402 174.700 0.275 0.000 1.078 95 T CA 1.685 63.943 62.100 0.264 0.000 1.135 95 T CB -0.225 68.781 68.868 0.230 0.000 0.895 95 T HN 0.423 nan 8.240 nan 0.000 0.480 96 D N 1.307 121.801 120.400 0.156 0.000 2.183 96 D HA -0.014 4.621 4.640 -0.008 0.000 0.203 96 D C 1.798 178.185 176.300 0.145 0.000 0.969 96 D CA 1.630 55.700 54.000 0.116 0.000 0.842 96 D CB -0.067 40.762 40.800 0.048 0.000 0.957 96 D HN 0.632 nan 8.370 nan 0.000 0.484 97 T N -1.644 113.031 114.554 0.202 0.000 3.200 97 T HA 0.141 4.486 4.350 -0.008 0.000 0.284 97 T C 1.269 176.116 174.700 0.245 0.000 1.009 97 T CA -0.346 61.880 62.100 0.209 0.000 0.907 97 T CB -0.125 68.861 68.868 0.197 0.000 1.120 97 T HN -0.141 nan 8.240 nan 0.000 0.534 98 L N 1.781 123.174 121.223 0.283 0.000 2.642 98 L HA 0.162 4.497 4.340 -0.008 0.000 0.236 98 L C 0.977 177.885 176.870 0.063 0.000 1.169 98 L CA 1.142 56.054 54.840 0.120 0.000 0.851 98 L CB -0.659 41.470 42.059 0.117 0.000 0.968 98 L HN 0.170 nan 8.230 nan 0.000 0.453 99 D N -1.176 119.304 120.400 0.132 0.000 2.194 99 D HA -0.097 4.538 4.640 -0.008 0.000 0.204 99 D C 1.835 178.157 176.300 0.037 0.000 0.964 99 D CA 1.025 55.079 54.000 0.090 0.000 0.846 99 D CB 0.341 41.193 40.800 0.087 0.000 0.962 99 D HN 0.404 nan 8.370 nan 0.000 0.490 100 E N -0.363 119.867 120.200 0.050 0.000 2.094 100 E HA 0.114 4.459 4.350 -0.008 0.000 0.193 100 E C 2.056 178.681 176.600 0.041 0.000 0.950 100 E CA 0.381 56.831 56.400 0.083 0.000 0.842 100 E CB -0.122 29.642 29.700 0.106 0.000 0.816 100 E HN -0.108 nan 8.360 nan 0.000 0.465 101 S N 1.731 117.397 115.700 -0.055 0.000 2.381 101 S HA -0.153 4.312 4.470 -0.008 0.000 0.230 101 S C -0.871 173.539 174.600 -0.316 0.000 1.052 101 S CA 1.977 60.089 58.200 -0.147 0.000 1.068 101 S CB -1.223 61.801 63.200 -0.293 0.000 0.918 101 S HN 0.307 nan 8.310 nan 0.000 0.448 102 P HA -0.034 nan 4.420 nan 0.000 0.233 102 P C 0.866 177.995 177.300 -0.283 0.000 1.167 102 P CA 0.829 63.310 63.100 -1.032 0.000 0.770 102 P CB -0.015 30.890 31.700 -1.324 0.000 0.837 103 Y N -0.484 119.677 120.300 -0.231 0.000 2.448 103 Y HA 0.065 4.611 4.550 -0.007 0.000 0.289 103 Y C 2.061 177.935 175.900 -0.043 0.000 1.114 103 Y CA 0.018 58.041 58.100 -0.129 0.000 1.235 103 Y CB -0.833 37.554 38.460 -0.122 0.000 1.045 103 Y HN -0.251 nan 8.280 nan 0.000 0.554 104 F N 0.371 120.195 119.950 -0.208 0.000 2.146 104 F HA -0.154 4.369 4.527 -0.006 0.000 0.298 104 F C 1.751 177.445 175.800 -0.177 0.000 1.096 104 F CA 1.604 59.458 58.000 -0.244 0.000 1.275 104 F CB -0.391 38.536 39.000 -0.122 0.000 1.008 104 F HN -0.007 nan 8.300 nan 0.000 0.480 105 L N -0.142 121.233 121.223 0.254 0.000 2.291 105 L HA -0.148 4.187 4.340 -0.008 0.000 0.214 105 L C 1.908 178.828 176.870 0.083 0.000 1.120 105 L CA 1.081 56.048 54.840 0.213 0.000 0.799 105 L CB -0.920 41.293 42.059 0.257 0.000 0.925 105 L HN 0.190 nan 8.230 nan 0.000 0.446 106 N N 0.702 119.404 118.700 0.003 0.000 2.289 106 N HA -0.131 4.604 4.740 -0.008 0.000 0.184 106 N C 1.476 176.970 175.510 -0.026 0.000 1.016 106 N CA 1.016 54.072 53.050 0.009 0.000 0.872 106 N CB 0.061 38.557 38.487 0.015 0.000 0.973 106 N HN 0.283 nan 8.380 nan 0.000 0.433 107 L N -0.881 120.239 121.223 -0.171 0.000 2.667 107 L HA 0.227 4.562 4.340 -0.008 0.000 0.232 107 L C 0.519 177.350 176.870 -0.065 0.000 1.138 107 L CA 0.473 55.230 54.840 -0.139 0.000 0.921 107 L CB 0.207 42.004 42.059 -0.438 0.000 1.180 107 L HN 0.280 nan 8.230 nan 0.000 0.487 108 T N -4.449 110.091 114.554 -0.025 0.000 3.186 108 T HA 0.147 4.492 4.350 -0.008 0.000 0.292 108 T C 0.147 174.883 174.700 0.060 0.000 0.915 108 T CA -0.119 61.997 62.100 0.026 0.000 0.902 108 T CB -0.097 68.794 68.868 0.038 0.000 1.192 108 T HN -0.073 nan 8.240 nan 0.000 0.563 109 V N 0.344 120.296 119.914 0.062 0.000 2.407 109 V HA 0.682 4.797 4.120 -0.008 0.000 0.278 109 V C -0.199 175.914 176.094 0.033 0.000 1.037 109 V CA -0.883 61.452 62.300 0.058 0.000 0.900 109 V CB 1.237 33.104 31.823 0.073 0.000 0.983 109 V HN 0.063 nan 8.190 nan 0.000 0.459 110 K N 3.697 124.110 120.400 0.022 0.000 2.778 110 K HA 0.533 4.848 4.320 -0.008 0.000 0.238 110 K C -0.169 176.429 176.600 -0.002 0.000 1.233 110 K CA 0.226 56.514 56.287 0.002 0.000 1.195 110 K CB 0.545 33.045 32.500 0.001 0.000 1.743 110 K HN 0.899 nan 8.250 nan 0.000 0.418 111 S N -0.083 115.616 115.700 -0.001 0.000 2.587 111 S HA 0.270 4.735 4.470 -0.008 0.000 0.269 111 S C -0.578 174.021 174.600 -0.001 0.000 1.154 111 S CA -0.561 57.637 58.200 -0.002 0.000 0.824 111 S CB 1.268 64.472 63.200 0.007 0.000 1.118 111 S HN 0.257 nan 8.310 nan 0.000 0.462 112 D N 1.033 121.431 120.400 -0.003 0.000 2.346 112 D HA 0.159 4.794 4.640 -0.008 0.000 0.206 112 D C -0.118 176.190 176.300 0.014 0.000 1.001 112 D CA 0.473 54.474 54.000 0.002 0.000 0.871 112 D CB 0.230 41.026 40.800 -0.008 0.000 0.943 112 D HN 0.398 nan 8.370 nan 0.000 0.518 113 K N 2.110 122.517 120.400 0.012 0.000 2.416 113 K HA 0.154 4.470 4.320 -0.008 0.000 0.283 113 K C -2.462 174.154 176.600 0.027 0.000 1.037 113 K CA -1.419 54.877 56.287 0.014 0.000 0.995 113 K CB 0.496 33.001 32.500 0.008 0.000 0.938 113 K HN -0.127 nan 8.250 nan 0.000 0.475 114 P HA -0.123 nan 4.420 nan 0.000 0.261 114 P C -1.023 176.306 177.300 0.047 0.000 1.165 114 P CA 0.244 63.371 63.100 0.045 0.000 0.759 114 P CB 0.437 32.161 31.700 0.040 0.000 0.772 115 V N 5.347 125.306 119.914 0.075 0.000 2.409 115 V HA 0.287 4.402 4.120 -0.008 0.000 0.290 115 V C -0.082 176.093 176.094 0.135 0.000 1.017 115 V CA -0.461 61.890 62.300 0.085 0.000 0.841 115 V CB 2.156 34.051 31.823 0.120 0.000 1.003 115 V HN 0.187 nan 8.190 nan 0.000 0.426 116 V N 5.531 125.498 119.914 0.088 0.000 2.540 116 V HA 0.579 4.694 4.120 -0.008 0.000 0.302 116 V C -0.714 175.442 176.094 0.103 0.000 1.035 116 V CA -0.596 61.783 62.300 0.132 0.000 0.873 116 V CB 2.008 33.873 31.823 0.069 0.000 0.992 116 V HN 0.626 nan 8.190 nan 0.000 0.428 117 F N 3.324 123.259 119.950 -0.025 0.000 2.432 117 F HA 0.806 5.327 4.527 -0.009 0.000 0.329 117 F C 0.207 175.981 175.800 -0.043 0.000 1.076 117 F CA -0.510 57.466 58.000 -0.040 0.000 1.018 117 F CB 1.934 40.885 39.000 -0.081 0.000 1.201 117 F HN 0.289 nan 8.300 nan 0.000 0.489 118 V N 1.197 121.181 119.914 0.116 0.000 3.120 118 V HA 0.944 5.059 4.120 -0.008 0.000 0.303 118 V C -1.390 174.742 176.094 0.064 0.000 1.238 118 V CA -0.185 62.148 62.300 0.056 0.000 1.008 118 V CB 1.791 33.630 31.823 0.026 0.000 1.064 118 V HN 1.160 nan 8.190 nan 0.000 0.434 119 A N 3.241 126.085 122.820 0.041 0.000 2.573 119 A HA 1.081 5.396 4.320 -0.008 0.000 0.310 119 A C -0.988 176.632 177.584 0.059 0.000 1.142 119 A CA -0.160 51.913 52.037 0.059 0.000 0.620 119 A CB 0.925 19.974 19.000 0.081 0.000 1.382 119 A HN 2.515 nan 8.150 nan 0.000 0.545 120 A N -1.246 121.624 122.820 0.082 0.000 2.547 120 A HA 0.615 4.930 4.320 -0.008 0.000 0.297 120 A C -0.004 177.650 177.584 0.117 0.000 1.056 120 A CA -0.330 51.762 52.037 0.092 0.000 0.688 120 A CB 0.922 19.968 19.000 0.076 0.000 1.282 120 A HN 0.768 nan 8.150 nan 0.000 0.400 121 M N 0.591 120.264 119.600 0.122 0.000 2.394 121 M HA 0.124 4.599 4.480 -0.008 0.000 0.266 121 M C 0.780 177.146 176.300 0.110 0.000 1.098 121 M CA 1.184 56.558 55.300 0.123 0.000 1.149 121 M CB -0.498 32.174 32.600 0.120 0.000 1.369 121 M HN 0.651 nan 8.290 nan 0.000 0.450 122 R N 0.588 121.146 120.500 0.097 0.000 2.428 122 R HA 0.403 4.738 4.340 -0.008 0.000 0.294 122 R C -2.372 173.986 176.300 0.098 0.000 1.000 122 R CA -1.779 54.375 56.100 0.090 0.000 0.960 122 R CB 0.280 30.615 30.300 0.058 0.000 1.076 122 R HN -0.024 nan 8.270 nan 0.000 0.475 123 P HA -0.011 nan 4.420 nan 0.000 0.271 123 P C 0.031 177.331 177.300 0.001 0.000 1.233 123 P CA 0.148 63.280 63.100 0.054 0.000 0.789 123 P CB 0.552 32.177 31.700 -0.126 0.000 0.951 124 A N 0.885 123.696 122.820 -0.016 0.000 2.235 124 A HA -0.012 4.303 4.320 -0.008 0.000 0.208 124 A C 1.268 178.830 177.584 -0.038 0.000 1.172 124 A CA 1.589 53.617 52.037 -0.014 0.000 0.786 124 A CB -1.164 17.834 19.000 -0.004 0.000 0.804 124 A HN 0.618 nan 8.150 nan 0.000 0.479 125 T N -4.229 110.283 114.554 -0.070 0.000 3.043 125 T HA 0.598 4.943 4.350 -0.008 0.000 0.272 125 T C 0.634 175.296 174.700 -0.063 0.000 0.990 125 T CA 0.393 62.450 62.100 -0.072 0.000 0.897 125 T CB -0.093 68.712 68.868 -0.105 0.000 1.111 125 T HN 0.496 nan 8.240 nan 0.000 0.529 126 A N 2.070 124.858 122.820 -0.052 0.000 2.386 126 A HA 0.589 4.904 4.320 -0.008 0.000 0.248 126 A C 0.438 178.012 177.584 -0.017 0.000 1.082 126 A CA -0.601 51.417 52.037 -0.031 0.000 0.789 126 A CB -0.065 18.930 19.000 -0.009 0.000 1.025 126 A HN 0.413 nan 8.150 nan 0.000 0.490 127 I N 1.611 122.174 120.570 -0.012 0.000 2.587 127 I HA 0.041 4.207 4.170 -0.008 0.000 0.284 127 I C 0.689 176.804 176.117 -0.003 0.000 1.134 127 I CA 1.195 62.490 61.300 -0.008 0.000 1.410 127 I CB -0.227 37.769 38.000 -0.007 0.000 1.392 127 I HN 0.803 nan 8.210 nan 0.000 0.545 128 S N 3.884 119.582 115.700 -0.004 0.000 3.884 128 S HA -0.148 4.317 4.470 -0.008 0.000 0.374 128 S C 0.430 175.034 174.600 0.006 0.000 0.971 128 S CA 0.464 58.664 58.200 -0.001 0.000 1.152 128 S CB -1.057 62.144 63.200 0.001 0.000 0.877 128 S HN 0.930 nan 8.310 nan 0.000 0.491 129 A N 1.319 124.142 122.820 0.005 0.000 2.440 129 A HA 0.449 4.765 4.320 -0.008 0.000 0.251 129 A C 1.192 178.787 177.584 0.018 0.000 1.089 129 A CA 0.192 52.237 52.037 0.013 0.000 0.779 129 A CB 0.264 19.268 19.000 0.008 0.000 1.022 129 A HN 0.579 nan 8.150 nan 0.000 0.492 130 D N 2.641 123.059 120.400 0.030 0.000 2.333 130 D HA -0.007 4.628 4.640 -0.008 0.000 0.208 130 D C 1.526 177.849 176.300 0.038 0.000 0.984 130 D CA 0.938 54.957 54.000 0.032 0.000 0.873 130 D CB -0.822 40.003 40.800 0.041 0.000 0.935 130 D HN 0.550 nan 8.370 nan 0.000 0.521 131 G N 2.145 110.970 108.800 0.041 0.000 2.513 131 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.219 131 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.219 131 G C -0.620 174.308 174.900 0.046 0.000 1.160 131 G CA 0.981 46.107 45.100 0.044 0.000 0.767 131 G HN 0.337 nan 8.290 nan 0.000 0.571 132 P HA -0.175 nan 4.420 nan 0.000 0.211 132 P C 2.019 179.363 177.300 0.074 0.000 1.181 132 P CA 1.640 64.769 63.100 0.048 0.000 0.929 132 P CB -0.165 31.549 31.700 0.024 0.000 0.789 133 M N -1.023 118.604 119.600 0.045 0.000 2.279 133 M HA -0.105 4.370 4.480 -0.008 0.000 0.264 133 M C 1.331 177.692 176.300 0.102 0.000 1.062 133 M CA 1.731 57.063 55.300 0.053 0.000 1.099 133 M CB -1.010 31.587 32.600 -0.006 0.000 1.394 133 M HN -0.175 nan 8.290 nan 0.000 0.426 134 N N -0.104 118.640 118.700 0.073 0.000 2.250 134 N HA -0.077 4.658 4.740 -0.008 0.000 0.181 134 N C 1.563 177.115 175.510 0.071 0.000 1.017 134 N CA 1.122 54.210 53.050 0.064 0.000 0.866 134 N CB -0.513 38.001 38.487 0.045 0.000 0.985 134 N HN 0.356 nan 8.380 nan 0.000 0.429 135 L N 0.369 121.638 121.223 0.077 0.000 2.027 135 L HA -0.080 4.255 4.340 -0.008 0.000 0.206 135 L C 2.120 179.036 176.870 0.076 0.000 1.074 135 L CA 1.496 56.372 54.840 0.060 0.000 0.745 135 L CB -1.304 40.787 42.059 0.054 0.000 0.898 135 L HN 0.139 nan 8.230 nan 0.000 0.433 136 Y N 0.418 120.719 120.300 0.000 0.000 2.114 136 Y HA -0.192 4.354 4.550 -0.008 0.000 0.282 136 Y C 2.202 178.102 175.900 0.000 0.000 1.165 136 Y CA 2.210 60.310 58.100 -0.000 0.000 1.148 136 Y CB -0.747 37.713 38.460 -0.000 0.000 0.972 136 Y HN 0.220 nan 8.280 nan 0.000 0.504 137 G N -0.870 108.052 108.800 0.203 0.000 2.511 137 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.217 137 G HA3 -0.052 3.903 3.960 -0.008 0.000 0.217 137 G C 1.722 176.619 174.900 -0.005 0.000 1.133 137 G CA 0.505 45.662 45.100 0.096 0.000 0.792 137 G HN 0.607 nan 8.290 nan 0.000 0.539 138 A N 0.181 123.002 122.820 0.001 0.000 2.015 138 A HA 0.156 4.471 4.320 -0.008 0.000 0.219 138 A C 2.482 180.046 177.584 -0.034 0.000 1.163 138 A CA 1.557 53.591 52.037 -0.006 0.000 0.646 138 A CB -0.280 18.723 19.000 0.005 0.000 0.806 138 A HN 0.224 nan 8.150 nan 0.000 0.448 139 V N -0.193 119.672 119.914 -0.082 0.000 2.379 139 V HA -0.178 3.937 4.120 -0.008 0.000 0.243 139 V C 2.417 178.444 176.094 -0.112 0.000 1.035 139 V CA 2.006 64.245 62.300 -0.101 0.000 1.035 139 V CB -0.565 31.173 31.823 -0.141 0.000 0.673 139 V HN 0.658 nan 8.190 nan 0.000 0.457 140 K N 0.536 120.830 120.400 -0.177 0.000 2.077 140 K HA -0.262 4.053 4.320 -0.008 0.000 0.213 140 K C 2.124 178.695 176.600 -0.048 0.000 1.051 140 K CA 2.430 58.633 56.287 -0.141 0.000 0.929 140 K CB -0.389 32.020 32.500 -0.152 0.000 0.715 140 K HN 0.468 nan 8.250 nan 0.000 0.451 141 V N -1.468 118.436 119.914 -0.016 0.000 2.515 141 V HA -0.102 4.013 4.120 -0.008 0.000 0.250 141 V C 2.125 178.245 176.094 0.045 0.000 1.058 141 V CA 1.768 64.092 62.300 0.040 0.000 1.064 141 V CB -0.814 31.046 31.823 0.062 0.000 0.675 141 V HN 0.364 nan 8.190 nan 0.000 0.461 142 A N 0.969 123.797 122.820 0.012 0.000 1.877 142 A HA 0.081 4.396 4.320 -0.008 0.000 0.216 142 A C 2.435 180.021 177.584 0.004 0.000 1.186 142 A CA 2.249 54.291 52.037 0.010 0.000 0.620 142 A CB -1.178 17.815 19.000 -0.012 0.000 0.822 142 A HN 1.140 nan 8.150 nan 0.000 0.443 143 A N -0.878 121.934 122.820 -0.013 0.000 2.239 143 A HA 0.061 4.377 4.320 -0.008 0.000 0.209 143 A C 0.886 178.469 177.584 -0.001 0.000 1.171 143 A CA 0.538 52.567 52.037 -0.014 0.000 0.768 143 A CB -0.346 18.634 19.000 -0.033 0.000 0.790 143 A HN 0.496 nan 8.150 nan 0.000 0.478 144 D N -0.119 120.291 120.400 0.017 0.000 2.304 144 D HA 0.133 4.768 4.640 -0.008 0.000 0.250 144 D C 0.544 176.858 176.300 0.023 0.000 1.107 144 D CA -0.224 53.794 54.000 0.030 0.000 0.885 144 D CB 0.864 41.707 40.800 0.071 0.000 1.192 144 D HN -0.023 nan 8.370 nan 0.000 0.436 145 K N 3.002 123.409 120.400 0.011 0.000 2.025 145 K HA -0.140 4.175 4.320 -0.008 0.000 0.207 145 K C 1.619 178.210 176.600 -0.015 0.000 1.049 145 K CA 0.706 56.992 56.287 -0.002 0.000 0.933 145 K CB -0.528 31.969 32.500 -0.005 0.000 0.714 145 K HN 0.573 nan 8.250 nan 0.000 0.438 146 N N 0.872 119.563 118.700 -0.014 0.000 2.272 146 N HA -0.132 4.603 4.740 -0.008 0.000 0.185 146 N C 1.202 176.621 175.510 -0.152 0.000 1.014 146 N CA 0.496 53.508 53.050 -0.064 0.000 0.870 146 N CB 0.031 38.501 38.487 -0.027 0.000 0.975 146 N HN -0.033 nan 8.380 nan 0.000 0.433 147 S N 0.120 115.785 115.700 -0.058 0.000 2.881 147 S HA 0.087 4.552 4.470 -0.008 0.000 0.228 147 S C 0.123 174.694 174.600 -0.048 0.000 0.965 147 S CA -0.044 58.122 58.200 -0.056 0.000 0.998 147 S CB -0.200 63.086 63.200 0.143 0.000 0.795 147 S HN 0.220 nan 8.310 nan 0.000 0.518 148 R N -0.274 120.187 120.500 -0.066 0.000 2.428 148 R HA 0.475 4.810 4.340 -0.008 0.000 0.294 148 R C 0.975 177.256 176.300 -0.031 0.000 1.000 148 R CA 0.255 56.338 56.100 -0.030 0.000 0.960 148 R CB 1.086 31.373 30.300 -0.022 0.000 1.076 148 R HN 0.225 nan 8.270 nan 0.000 0.475 149 G N 2.044 110.851 108.800 0.011 0.000 2.246 149 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.273 149 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.273 149 G C 0.427 175.382 174.900 0.091 0.000 1.055 149 G CA 0.195 45.322 45.100 0.046 0.000 0.851 149 G HN 0.669 nan 8.290 nan 0.000 0.500 150 R N -0.458 120.089 120.500 0.078 0.000 2.476 150 R HA 0.470 4.805 4.340 -0.008 0.000 0.276 150 R C 1.323 177.614 176.300 -0.015 0.000 0.941 150 R CA 0.416 56.535 56.100 0.031 0.000 1.088 150 R CB 0.823 31.102 30.300 -0.035 0.000 1.216 150 R HN 1.564 nan 8.270 nan 0.000 0.533 151 G N 0.739 109.611 108.800 0.120 0.000 2.655 151 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.680 151 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.680 151 G C -0.552 174.399 174.900 0.085 0.000 1.302 151 G CA -0.902 44.249 45.100 0.085 0.000 0.872 151 G HN -0.030 nan 8.290 nan 0.000 0.540 152 V N 0.986 120.953 119.914 0.088 0.000 2.585 152 V HA 0.443 4.558 4.120 -0.008 0.000 0.296 152 V C 1.110 177.243 176.094 0.065 0.000 1.035 152 V CA 0.296 62.656 62.300 0.100 0.000 1.084 152 V CB 0.617 32.499 31.823 0.100 0.000 0.953 152 V HN 0.655 nan 8.190 nan 0.000 0.483 153 L N 5.215 126.505 121.223 0.111 0.000 2.319 153 L HA 0.781 5.116 4.340 -0.008 0.000 0.267 153 L C -0.702 176.228 176.870 0.100 0.000 1.011 153 L CA -0.971 53.926 54.840 0.095 0.000 0.818 153 L CB 1.960 44.090 42.059 0.118 0.000 1.316 153 L HN 0.298 nan 8.230 nan 0.000 0.432 154 V N 1.546 121.493 119.914 0.053 0.000 2.604 154 V HA 0.556 4.671 4.120 -0.008 0.000 0.305 154 V C -0.428 175.675 176.094 0.015 0.000 1.043 154 V CA -0.649 61.661 62.300 0.016 0.000 0.888 154 V CB 2.274 34.052 31.823 -0.075 0.000 0.995 154 V HN 0.459 nan 8.190 nan 0.000 0.429 155 V N 6.108 126.023 119.914 0.001 0.000 2.488 155 V HA 0.609 4.724 4.120 -0.008 0.000 0.293 155 V C -0.590 175.485 176.094 -0.032 0.000 1.027 155 V CA -0.206 62.086 62.300 -0.013 0.000 0.862 155 V CB 1.546 33.374 31.823 0.008 0.000 1.008 155 V HN 0.719 nan 8.190 nan 0.000 0.428 156 L N 3.217 124.413 121.223 -0.046 0.000 2.466 156 L HA 0.566 4.902 4.340 -0.008 0.000 0.258 156 L C 0.320 177.178 176.870 -0.020 0.000 0.973 156 L CA -0.815 54.011 54.840 -0.023 0.000 0.826 156 L CB 2.270 44.310 42.059 -0.032 0.000 1.372 156 L HN 0.668 nan 8.230 nan 0.000 0.409 157 N N 1.643 120.345 118.700 0.003 0.000 2.727 157 N HA -0.226 4.509 4.740 -0.008 0.000 0.249 157 N C -0.273 175.203 175.510 -0.056 0.000 1.048 157 N CA 1.284 54.330 53.050 -0.007 0.000 0.714 157 N CB -0.723 37.777 38.487 0.021 0.000 0.959 157 N HN 0.847 nan 8.380 nan 0.000 0.544 158 D N -3.070 117.298 120.400 -0.054 0.000 3.076 158 D HA -0.219 4.416 4.640 -0.008 0.000 0.218 158 D C -0.388 175.823 176.300 -0.149 0.000 1.156 158 D CA 1.240 55.197 54.000 -0.073 0.000 0.921 158 D CB -0.432 40.331 40.800 -0.062 0.000 1.113 158 D HN 0.485 nan 8.370 nan 0.000 0.418 159 R N 0.017 120.389 120.500 -0.212 0.000 2.832 159 R HA 0.765 5.100 4.340 -0.008 0.000 0.271 159 R C 0.082 176.244 176.300 -0.231 0.000 0.996 159 R CA -0.756 55.115 56.100 -0.383 0.000 0.977 159 R CB 1.101 30.893 30.300 -0.847 0.000 1.168 159 R HN 0.109 nan 8.270 nan 0.000 0.482 160 I N 0.749 121.206 120.570 -0.189 0.000 2.439 160 I HA 0.444 4.609 4.170 -0.008 0.000 0.283 160 I C 0.191 176.374 176.117 0.110 0.000 1.023 160 I CA -0.554 60.727 61.300 -0.032 0.000 1.100 160 I CB 2.169 40.136 38.000 -0.056 0.000 1.238 160 I HN 0.609 nan 8.210 nan 0.000 0.445 161 G N 3.139 112.042 108.800 0.172 0.000 2.533 161 G HA2 0.562 4.517 3.960 -0.008 0.000 0.304 161 G HA3 0.562 4.517 3.960 -0.008 0.000 0.304 161 G C -0.651 174.346 174.900 0.161 0.000 1.263 161 G CA -0.535 44.729 45.100 0.273 0.000 0.964 161 G HN 0.538 nan 8.290 nan 0.000 0.479 162 S N -0.205 115.584 115.700 0.148 0.000 2.601 162 S HA 0.493 4.958 4.470 -0.008 0.000 0.271 162 S C 1.544 176.112 174.600 -0.054 0.000 1.305 162 S CA 0.383 58.593 58.200 0.015 0.000 1.022 162 S CB 1.594 64.747 63.200 -0.079 0.000 0.940 162 S HN 1.460 nan 8.310 nan 0.000 0.525 163 A N 2.399 125.161 122.820 -0.097 0.000 2.168 163 A HA 0.026 4.341 4.320 -0.008 0.000 0.215 163 A C 2.183 179.654 177.584 -0.189 0.000 1.152 163 A CA 0.557 52.531 52.037 -0.106 0.000 0.716 163 A CB -0.566 18.395 19.000 -0.065 0.000 0.794 163 A HN 0.755 nan 8.150 nan 0.000 0.465 164 R N -1.169 119.116 120.500 -0.360 0.000 2.153 164 R HA 0.028 4.363 4.340 -0.008 0.000 0.218 164 R C 0.867 176.814 176.300 -0.588 0.000 1.072 164 R CA 1.228 56.955 56.100 -0.621 0.000 0.990 164 R CB -0.383 29.415 30.300 -0.836 0.000 0.889 164 R HN 0.533 nan 8.270 nan 0.000 0.452 165 F N -0.137 119.750 119.950 -0.106 0.000 2.514 165 F HA 0.260 4.782 4.527 -0.007 0.000 0.281 165 F C 1.168 176.932 175.800 -0.061 0.000 1.060 165 F CA -0.803 57.142 58.000 -0.090 0.000 1.397 165 F CB -0.433 38.526 39.000 -0.068 0.000 1.129 165 F HN -0.282 nan 8.300 nan 0.000 0.620 166 I N 1.612 122.277 120.570 0.157 0.000 2.892 166 I HA 0.166 4.331 4.170 -0.008 0.000 0.287 166 I C 0.596 176.812 176.117 0.165 0.000 1.205 166 I CA 0.278 61.680 61.300 0.170 0.000 1.409 166 I CB -0.184 37.942 38.000 0.211 0.000 1.367 166 I HN 0.254 nan 8.210 nan 0.000 0.597 167 S N 3.517 119.360 115.700 0.238 0.000 2.615 167 S HA 0.337 4.802 4.470 -0.008 0.000 0.268 167 S C -0.836 173.736 174.600 -0.046 0.000 1.146 167 S CA -1.173 57.136 58.200 0.182 0.000 0.818 167 S CB 1.794 65.021 63.200 0.045 0.000 1.111 167 S HN 0.580 nan 8.310 nan 0.000 0.465 168 K N 1.455 121.634 120.400 -0.368 0.000 2.219 168 K HA 0.298 4.613 4.320 -0.008 0.000 0.280 168 K C 1.269 177.633 176.600 -0.393 0.000 1.104 168 K CA 0.265 56.011 56.287 -0.902 0.000 0.925 168 K CB 0.084 32.090 32.500 -0.824 0.000 1.261 168 K HN 0.799 nan 8.250 nan 0.000 0.445 169 T N 0.790 115.162 114.554 -0.303 0.000 3.023 169 T HA -0.024 4.321 4.350 -0.008 0.000 0.266 169 T C 0.600 175.223 174.700 -0.129 0.000 1.093 169 T CA 0.288 62.294 62.100 -0.156 0.000 1.129 169 T CB 0.018 68.827 68.868 -0.097 0.000 0.899 169 T HN 0.438 nan 8.240 nan 0.000 0.491 170 N N -0.386 118.221 118.700 -0.155 0.000 2.272 170 N HA 0.566 5.301 4.740 -0.008 0.000 0.305 170 N C 1.077 176.523 175.510 -0.107 0.000 1.103 170 N CA 0.170 53.160 53.050 -0.101 0.000 0.791 170 N CB 2.144 40.590 38.487 -0.068 0.000 1.356 170 N HN 0.123 nan 8.380 nan 0.000 0.486 171 A N 1.981 124.759 122.820 -0.070 0.000 1.865 171 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 171 A C 1.262 178.822 177.584 -0.040 0.000 1.191 171 A CA 2.428 54.431 52.037 -0.056 0.000 0.623 171 A CB -0.460 18.515 19.000 -0.041 0.000 0.826 171 A HN 0.745 nan 8.150 nan 0.000 0.444 172 S N -1.531 114.154 115.700 -0.025 0.000 2.952 172 S HA 0.266 4.731 4.470 -0.008 0.000 0.251 172 S C 0.191 174.797 174.600 0.010 0.000 1.021 172 S CA 0.153 58.352 58.200 -0.002 0.000 1.067 172 S CB -0.556 62.646 63.200 0.004 0.000 1.002 172 S HN 0.622 nan 8.310 nan 0.000 0.574 173 T N -0.108 114.447 114.554 0.002 0.000 2.934 173 T HA 0.576 4.922 4.350 -0.008 0.000 0.283 173 T C 1.156 175.881 174.700 0.041 0.000 1.005 173 T CA -0.922 61.188 62.100 0.017 0.000 1.041 173 T CB 1.001 69.874 68.868 0.008 0.000 1.042 173 T HN 0.097 nan 8.240 nan 0.000 0.505 174 L N 0.721 121.975 121.223 0.051 0.000 2.191 174 L HA -0.035 4.300 4.340 -0.008 0.000 0.212 174 L C 1.653 178.581 176.870 0.096 0.000 1.103 174 L CA 1.357 56.241 54.840 0.074 0.000 0.769 174 L CB -0.294 41.798 42.059 0.056 0.000 0.908 174 L HN 0.830 nan 8.230 nan 0.000 0.438 175 D N -1.930 118.517 120.400 0.078 0.000 2.525 175 D HA -0.031 4.604 4.640 -0.008 0.000 0.229 175 D C 1.483 177.839 176.300 0.094 0.000 1.202 175 D CA 0.664 54.724 54.000 0.099 0.000 0.828 175 D CB -0.023 40.823 40.800 0.076 0.000 1.008 175 D HN 0.218 nan 8.370 nan 0.000 0.493 176 T N -1.073 113.509 114.554 0.047 0.000 2.607 176 T HA -0.181 4.164 4.350 -0.008 0.000 0.267 176 T C 0.917 175.552 174.700 -0.108 0.000 1.049 176 T CA 0.412 62.457 62.100 -0.092 0.000 1.162 176 T CB -1.144 67.561 68.868 -0.272 0.000 0.863 176 T HN 0.054 nan 8.240 nan 0.000 0.424 177 F N 4.109 124.108 119.950 0.082 0.000 2.590 177 F HA 0.360 4.882 4.527 -0.008 0.000 0.389 177 F C 0.970 176.871 175.800 0.167 0.000 1.049 177 F CA 0.170 58.233 58.000 0.105 0.000 1.199 177 F CB 0.082 39.148 39.000 0.110 0.000 1.058 177 F HN 0.529 nan 8.300 nan 0.000 0.556 178 K N 1.583 122.123 120.400 0.233 0.000 2.770 178 K HA 0.871 5.186 4.320 -0.008 0.000 0.289 178 K C -2.048 174.535 176.600 -0.028 0.000 1.051 178 K CA -1.327 55.020 56.287 0.099 0.000 0.814 178 K CB 1.430 33.969 32.500 0.064 0.000 1.512 178 K HN 0.459 nan 8.250 nan 0.000 0.368 179 A N 0.999 123.711 122.820 -0.180 0.000 2.684 179 A HA 0.442 4.757 4.320 -0.008 0.000 0.289 179 A C -2.472 174.992 177.584 -0.199 0.000 1.139 179 A CA -1.282 50.668 52.037 -0.145 0.000 0.793 179 A CB 1.003 19.942 19.000 -0.102 0.000 1.334 179 A HN 0.525 nan 8.150 nan 0.000 0.408 180 P HA -0.270 nan 4.420 nan 0.000 0.214 180 P C 1.315 178.526 177.300 -0.149 0.000 1.164 180 P CA 1.846 64.870 63.100 -0.125 0.000 0.942 180 P CB 0.338 31.986 31.700 -0.087 0.000 0.791 181 E N -0.566 119.542 120.200 -0.154 0.000 2.072 181 E HA -0.162 4.183 4.350 -0.008 0.000 0.191 181 E C 1.896 178.343 176.600 -0.254 0.000 0.985 181 E CA 1.306 57.601 56.400 -0.175 0.000 0.801 181 E CB -0.560 29.045 29.700 -0.159 0.000 0.750 181 E HN 0.405 nan 8.360 nan 0.000 0.452 182 E N -0.048 119.935 120.200 -0.361 0.000 2.318 182 E HA 0.180 4.526 4.350 -0.008 0.000 0.193 182 E C 0.950 177.343 176.600 -0.344 0.000 0.998 182 E CA 0.573 56.658 56.400 -0.525 0.000 0.859 182 E CB 0.180 29.195 29.700 -1.142 0.000 0.812 182 E HN 0.296 nan 8.360 nan 0.000 0.492 183 G N -0.296 108.318 108.800 -0.309 0.000 2.698 183 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.233 183 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.233 183 G C -0.636 174.080 174.900 -0.307 0.000 1.352 183 G CA -0.277 44.637 45.100 -0.310 0.000 0.879 183 G HN 0.176 nan 8.290 nan 0.000 0.567 184 Y N -1.093 119.229 120.300 0.036 0.000 2.568 184 Y HA 0.634 5.179 4.550 -0.009 0.000 0.327 184 Y C 1.734 177.684 175.900 0.084 0.000 1.163 184 Y CA -0.928 57.211 58.100 0.065 0.000 1.219 184 Y CB 1.440 39.926 38.460 0.043 0.000 1.308 184 Y HN 0.373 nan 8.280 nan 0.000 0.503 185 L N 0.377 121.785 121.223 0.309 0.000 2.145 185 L HA 0.308 4.643 4.340 -0.008 0.000 0.201 185 L C 0.927 177.921 176.870 0.206 0.000 1.075 185 L CA 0.828 55.822 54.840 0.257 0.000 0.773 185 L CB -0.080 42.148 42.059 0.282 0.000 0.936 185 L HN 0.792 nan 8.230 nan 0.000 0.451 186 G N -1.048 107.796 108.800 0.074 0.000 2.606 186 G HA2 0.520 4.475 3.960 -0.008 0.000 0.300 186 G HA3 0.520 4.475 3.960 -0.008 0.000 0.300 186 G C -1.821 172.999 174.900 -0.133 0.000 1.360 186 G CA 0.113 45.153 45.100 -0.100 0.000 0.783 186 G HN -0.096 nan 8.290 nan 0.000 0.484 187 V N -2.542 117.294 119.914 -0.131 0.000 3.130 187 V HA 0.850 4.965 4.120 -0.008 0.000 0.310 187 V C -0.866 175.201 176.094 -0.047 0.000 1.158 187 V CA -1.251 60.979 62.300 -0.116 0.000 1.029 187 V CB 1.923 33.677 31.823 -0.115 0.000 1.057 187 V HN 0.787 nan 8.190 nan 0.000 0.436 188 I N 3.039 123.586 120.570 -0.038 0.000 2.405 188 I HA 0.593 4.758 4.170 -0.008 0.000 0.280 188 I C -1.266 174.874 176.117 0.039 0.000 1.027 188 I CA -0.185 61.134 61.300 0.032 0.000 1.161 188 I CB 1.353 39.366 38.000 0.021 0.000 1.300 188 I HN 0.441 nan 8.210 nan 0.000 0.463 189 I N 4.242 124.868 120.570 0.094 0.000 2.533 189 I HA 0.523 4.688 4.170 -0.008 0.000 0.290 189 I C 0.804 176.988 176.117 0.113 0.000 1.056 189 I CA -0.290 61.037 61.300 0.044 0.000 1.057 189 I CB 2.038 39.990 38.000 -0.081 0.000 1.240 189 I HN 0.702 nan 8.210 nan 0.000 0.423 190 G N 3.866 112.704 108.800 0.063 0.000 2.273 190 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.280 190 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.280 190 G C 0.625 175.577 174.900 0.087 0.000 1.047 190 G CA 0.830 45.971 45.100 0.068 0.000 0.869 190 G HN 0.914 nan 8.290 nan 0.000 0.502 191 D N -2.114 118.344 120.400 0.095 0.000 2.946 191 D HA -0.173 4.462 4.640 -0.008 0.000 0.202 191 D C 0.648 177.010 176.300 0.103 0.000 1.068 191 D CA 2.392 56.463 54.000 0.118 0.000 1.011 191 D CB -0.569 40.290 40.800 0.099 0.000 1.105 191 D HN 0.971 nan 8.370 nan 0.000 0.425 192 K N 0.262 120.731 120.400 0.115 0.000 2.208 192 K HA 0.664 4.979 4.320 -0.008 0.000 0.247 192 K C -0.410 176.237 176.600 0.078 0.000 0.953 192 K CA -0.816 55.505 56.287 0.056 0.000 0.837 192 K CB 1.045 33.553 32.500 0.014 0.000 1.131 192 K HN 0.077 nan 8.250 nan 0.000 0.431 193 I N 3.303 123.837 120.570 -0.060 0.000 2.412 193 I HA 0.259 4.424 4.170 -0.008 0.000 0.296 193 I C -1.168 174.840 176.117 -0.181 0.000 0.987 193 I CA -0.940 60.334 61.300 -0.044 0.000 1.180 193 I CB 1.064 39.023 38.000 -0.067 0.000 1.340 193 I HN 0.542 nan 8.210 nan 0.000 0.455 194 Y N 5.146 125.354 120.300 -0.152 0.000 2.332 194 Y HA 0.416 4.961 4.550 -0.008 0.000 0.326 194 Y C -0.643 175.149 175.900 -0.180 0.000 0.978 194 Y CA -0.780 57.263 58.100 -0.095 0.000 1.205 194 Y CB 0.914 39.344 38.460 -0.049 0.000 1.131 194 Y HN 0.319 nan 8.280 nan 0.000 0.462 195 Y N 2.097 122.476 120.300 0.131 0.000 2.310 195 Y HA 0.276 4.821 4.550 -0.007 0.000 0.326 195 Y C 1.082 177.047 175.900 0.107 0.000 1.151 195 Y CA -0.012 58.150 58.100 0.103 0.000 1.195 195 Y CB 1.488 39.986 38.460 0.063 0.000 1.210 195 Y HN 0.646 nan 8.280 nan 0.000 0.483 196 Q N 0.339 120.295 119.800 0.260 0.000 2.313 196 Q HA 0.160 4.495 4.340 -0.008 0.000 0.263 196 Q C 0.010 176.103 176.000 0.155 0.000 0.820 196 Q CA 0.254 56.163 55.803 0.177 0.000 0.974 196 Q CB 1.521 30.339 28.738 0.134 0.000 1.156 196 Q HN 0.671 nan 8.270 nan 0.000 0.517 197 T N -0.104 114.560 114.554 0.183 0.000 2.821 197 T HA 0.527 4.872 4.350 -0.008 0.000 0.306 197 T C -1.805 172.979 174.700 0.140 0.000 1.313 197 T CA -0.620 61.562 62.100 0.137 0.000 1.012 197 T CB 1.611 70.548 68.868 0.114 0.000 1.298 197 T HN -0.040 nan 8.240 nan 0.000 0.502 198 R N 1.520 122.081 120.500 0.102 0.000 2.686 198 R HA 0.547 4.882 4.340 -0.008 0.000 0.286 198 R C -1.052 175.302 176.300 0.090 0.000 0.969 198 R CA -1.002 55.146 56.100 0.079 0.000 0.898 198 R CB 1.838 32.166 30.300 0.046 0.000 1.183 198 R HN 0.485 nan 8.270 nan 0.000 0.456 199 L N 2.115 123.372 121.223 0.057 0.000 2.490 199 L HA 0.028 4.363 4.340 -0.008 0.000 0.274 199 L C 0.273 177.175 176.870 0.053 0.000 1.201 199 L CA 0.920 55.793 54.840 0.056 0.000 0.869 199 L CB 0.314 42.284 42.059 -0.147 0.000 1.123 199 L HN 0.603 nan 8.230 nan 0.000 0.484 200 D N 4.445 124.910 120.400 0.109 0.000 3.035 200 D HA 0.178 4.813 4.640 -0.008 0.000 0.290 200 D C -0.613 175.733 176.300 0.076 0.000 1.360 200 D CA -0.093 53.959 54.000 0.087 0.000 0.862 200 D CB 0.211 41.066 40.800 0.092 0.000 1.078 200 D HN 0.396 nan 8.370 nan 0.000 0.487 201 K N -0.175 120.251 120.400 0.044 0.000 2.466 201 K HA 0.325 4.640 4.320 -0.008 0.000 0.260 201 K C -0.251 176.357 176.600 0.014 0.000 1.011 201 K CA -0.863 55.430 56.287 0.011 0.000 0.871 201 K CB 1.924 34.424 32.500 0.000 0.000 1.404 201 K HN -0.053 nan 8.250 nan 0.000 0.450 202 V N 0.155 119.987 119.914 -0.136 0.000 2.649 202 V HA 0.574 4.689 4.120 -0.008 0.000 0.292 202 V C -0.040 176.044 176.094 -0.017 0.000 1.055 202 V CA -0.032 62.163 62.300 -0.174 0.000 1.023 202 V CB 0.720 32.240 31.823 -0.505 0.000 0.992 202 V HN 0.903 nan 8.190 nan 0.000 0.480 203 H N 1.396 120.409 119.070 -0.094 0.000 2.967 203 H HA 0.394 4.947 4.556 -0.004 0.000 0.318 203 H C 0.518 175.848 175.328 0.003 0.000 1.375 203 H CA 0.077 56.120 56.048 -0.008 0.000 1.132 203 H CB 0.858 30.617 29.762 -0.005 0.000 1.848 203 H HN 1.149 nan 8.280 nan 0.000 0.524 204 T N -0.804 113.736 114.554 -0.024 0.000 13.058 204 T HA -0.425 3.920 4.350 -0.008 0.000 0.419 204 T C 1.738 176.372 174.700 -0.110 0.000 1.441 204 T CA 4.755 66.814 62.100 -0.067 0.000 2.365 204 T CB -2.685 66.151 68.868 -0.054 0.000 2.817 204 T HN 1.135 nan 8.240 nan 0.000 0.669 205 T N 1.250 115.688 114.554 -0.192 0.000 2.639 205 T HA -0.021 4.324 4.350 -0.008 0.000 0.261 205 T C 1.975 176.602 174.700 -0.121 0.000 1.053 205 T CA 1.464 63.483 62.100 -0.134 0.000 1.158 205 T CB -0.592 68.193 68.868 -0.138 0.000 0.863 205 T HN 0.779 nan 8.240 nan 0.000 0.413 206 R N 1.700 122.103 120.500 -0.162 0.000 2.377 206 R HA 0.182 4.517 4.340 -0.008 0.000 0.207 206 R C 1.223 177.469 176.300 -0.090 0.000 1.075 206 R CA 0.113 56.141 56.100 -0.121 0.000 1.035 206 R CB -0.432 29.787 30.300 -0.136 0.000 0.857 206 R HN 0.337 nan 8.270 nan 0.000 0.475 207 S N 0.150 115.812 115.700 -0.064 0.000 2.549 207 S HA 0.019 4.484 4.470 -0.008 0.000 0.286 207 S C 1.027 175.579 174.600 -0.080 0.000 1.314 207 S CA -0.380 57.826 58.200 0.010 0.000 1.062 207 S CB 1.471 64.714 63.200 0.071 0.000 0.865 207 S HN 0.093 nan 8.310 nan 0.000 0.498 208 V N 6.081 125.854 119.914 -0.234 0.000 3.590 208 V HA 0.341 4.457 4.120 -0.008 0.000 0.265 208 V C -0.498 175.333 176.094 -0.437 0.000 1.239 208 V CA 0.239 62.332 62.300 -0.345 0.000 1.117 208 V CB -0.441 31.146 31.823 -0.392 0.000 0.818 208 V HN 0.754 nan 8.190 nan 0.000 0.451 209 F N 1.798 121.695 119.950 -0.088 0.000 2.420 209 F HA 0.543 5.074 4.527 0.007 0.000 0.352 209 F C 0.207 175.947 175.800 -0.100 0.000 1.108 209 F CA -0.938 56.972 58.000 -0.150 0.000 1.162 209 F CB 0.622 39.456 39.000 -0.277 0.000 1.118 209 F HN 0.012 nan 8.300 nan 0.000 0.510 210 D N 2.024 122.476 120.400 0.087 0.000 2.879 210 D HA 0.419 5.054 4.640 -0.008 0.000 0.236 210 D C -0.510 175.821 176.300 0.052 0.000 1.171 210 D CA -0.426 53.604 54.000 0.050 0.000 0.868 210 D CB 2.324 43.139 40.800 0.025 0.000 1.598 210 D HN 0.356 nan 8.370 nan 0.000 0.497 211 V N 1.064 121.010 119.914 0.052 0.000 2.991 211 V HA 0.238 4.353 4.120 -0.008 0.000 0.355 211 V C 1.341 177.467 176.094 0.054 0.000 1.384 211 V CA -0.094 62.241 62.300 0.058 0.000 1.171 211 V CB -0.058 31.817 31.823 0.086 0.000 1.190 211 V HN 0.500 nan 8.190 nan 0.000 0.540 212 T N 2.870 117.449 114.554 0.042 0.000 2.760 212 T HA -0.148 4.197 4.350 -0.008 0.000 0.269 212 T C 0.926 175.644 174.700 0.031 0.000 1.047 212 T CA 2.454 64.574 62.100 0.034 0.000 1.139 212 T CB -0.428 68.455 68.868 0.025 0.000 0.855 212 T HN 0.902 nan 8.240 nan 0.000 0.471 213 N N 0.289 119.008 118.700 0.032 0.000 2.710 213 N HA 0.343 5.078 4.740 -0.008 0.000 0.244 213 N C -1.583 173.945 175.510 0.031 0.000 1.321 213 N CA -0.298 52.769 53.050 0.028 0.000 0.758 213 N CB 0.612 39.112 38.487 0.022 0.000 1.284 213 N HN 0.062 nan 8.380 nan 0.000 0.530 214 V N 0.816 120.752 119.914 0.037 0.000 2.735 214 V HA 0.377 4.492 4.120 -0.008 0.000 0.310 214 V C 0.081 176.197 176.094 0.036 0.000 1.061 214 V CA -0.602 61.722 62.300 0.039 0.000 0.913 214 V CB 2.389 34.242 31.823 0.051 0.000 1.005 214 V HN 0.362 nan 8.190 nan 0.000 0.428 215 D N 1.738 122.157 120.400 0.032 0.000 2.414 215 D HA 0.175 4.810 4.640 -0.008 0.000 0.237 215 D C 0.274 176.592 176.300 0.030 0.000 0.975 215 D CA 0.784 54.800 54.000 0.027 0.000 0.917 215 D CB 0.699 41.512 40.800 0.022 0.000 1.061 215 D HN 0.453 nan 8.370 nan 0.000 0.480 216 K N 0.400 120.820 120.400 0.033 0.000 2.469 216 K HA 0.515 4.830 4.320 -0.008 0.000 0.254 216 K C -0.651 175.974 176.600 0.042 0.000 0.939 216 K CA -0.571 55.737 56.287 0.035 0.000 0.812 216 K CB 2.949 35.467 32.500 0.030 0.000 1.301 216 K HN -0.128 nan 8.250 nan 0.000 0.433 217 L N 1.672 122.925 121.223 0.049 0.000 2.431 217 L HA 0.512 4.847 4.340 -0.008 0.000 0.260 217 L C -1.971 174.924 176.870 0.042 0.000 1.098 217 L CA -2.016 52.854 54.840 0.050 0.000 0.800 217 L CB 0.271 42.375 42.059 0.074 0.000 1.210 217 L HN 0.379 nan 8.230 nan 0.000 0.465 218 P HA 0.292 nan 4.420 nan 0.000 0.279 218 P C -1.360 175.966 177.300 0.044 0.000 1.282 218 P CA -0.514 62.609 63.100 0.038 0.000 0.788 218 P CB 0.604 32.325 31.700 0.034 0.000 1.139 219 A N 0.362 123.211 122.820 0.048 0.000 2.276 219 A HA 0.583 4.898 4.320 -0.008 0.000 0.316 219 A C -0.908 176.708 177.584 0.054 0.000 1.229 219 A CA -0.417 51.651 52.037 0.052 0.000 0.851 219 A CB 0.266 19.301 19.000 0.059 0.000 1.165 219 A HN 0.284 nan 8.150 nan 0.000 0.513 220 V N 3.493 123.439 119.914 0.054 0.000 2.482 220 V HA 0.335 4.450 4.120 -0.008 0.000 0.295 220 V C -0.976 175.151 176.094 0.054 0.000 1.026 220 V CA -0.855 61.479 62.300 0.057 0.000 0.856 220 V CB 1.608 33.467 31.823 0.061 0.000 1.001 220 V HN 0.897 nan 8.190 nan 0.000 0.424 221 D N 3.374 123.804 120.400 0.051 0.000 2.332 221 D HA 0.663 5.298 4.640 -0.008 0.000 0.252 221 D C -0.394 175.933 176.300 0.046 0.000 1.050 221 D CA -0.199 53.824 54.000 0.038 0.000 0.970 221 D CB 2.257 43.068 40.800 0.018 0.000 1.141 221 D HN 0.378 nan 8.370 nan 0.000 0.485 222 I N 1.507 122.100 120.570 0.038 0.000 2.436 222 I HA 0.378 4.543 4.170 -0.008 0.000 0.289 222 I C -0.461 175.681 176.117 0.040 0.000 1.010 222 I CA -0.614 60.717 61.300 0.051 0.000 1.098 222 I CB 1.562 39.599 38.000 0.061 0.000 1.266 222 I HN 0.054 nan 8.210 nan 0.000 0.434 223 I N 5.817 126.415 120.570 0.046 0.000 2.436 223 I HA 0.299 4.465 4.170 -0.008 0.000 0.289 223 I C -0.744 175.427 176.117 0.090 0.000 1.010 223 I CA -0.778 60.536 61.300 0.023 0.000 1.098 223 I CB 1.865 39.779 38.000 -0.144 0.000 1.266 223 I HN 0.416 nan 8.210 nan 0.000 0.434 224 Y N 3.910 124.205 120.300 -0.009 0.000 2.326 224 Y HA 0.530 5.075 4.550 -0.008 0.000 0.333 224 Y C 0.734 176.646 175.900 0.020 0.000 1.240 224 Y CA 0.012 58.115 58.100 0.006 0.000 1.365 224 Y CB 1.509 40.032 38.460 0.105 0.000 1.289 224 Y HN 0.545 nan 8.280 nan 0.000 0.548 225 G N 4.558 113.204 108.800 -0.257 0.000 2.487 225 G HA2 0.498 4.453 3.960 -0.008 0.000 0.314 225 G HA3 0.498 4.453 3.960 -0.008 0.000 0.314 225 G C -1.860 173.060 174.900 0.033 0.000 1.267 225 G CA -0.446 44.575 45.100 -0.132 0.000 0.937 225 G HN 0.689 nan 8.290 nan 0.000 0.481 226 Y N -1.064 119.286 120.300 0.082 0.000 2.974 226 Y HA 0.519 5.064 4.550 -0.008 0.000 0.310 226 Y C 1.502 177.444 175.900 0.070 0.000 1.526 226 Y CA -1.117 57.034 58.100 0.085 0.000 1.087 226 Y CB 0.643 39.190 38.460 0.145 0.000 1.404 226 Y HN 0.344 nan 8.280 nan 0.000 0.491 227 Q N -0.091 119.900 119.800 0.317 0.000 2.061 227 Q HA -0.133 4.202 4.340 -0.008 0.000 0.204 227 Q C -0.236 175.835 176.000 0.118 0.000 0.984 227 Q CA 2.169 58.076 55.803 0.173 0.000 0.846 227 Q CB -0.167 28.662 28.738 0.153 0.000 0.902 227 Q HN 0.706 nan 8.270 nan 0.000 0.421 228 D N 0.969 121.486 120.400 0.195 0.000 2.772 228 D HA 0.034 4.669 4.640 -0.008 0.000 0.272 228 D C -0.988 175.299 176.300 -0.021 0.000 1.314 228 D CA -0.100 53.957 54.000 0.095 0.000 0.835 228 D CB -0.093 40.791 40.800 0.139 0.000 1.080 228 D HN 0.223 nan 8.370 nan 0.000 0.482 229 D N 1.411 121.588 120.400 -0.371 0.000 2.629 229 D HA -0.059 4.576 4.640 -0.008 0.000 0.228 229 D C -2.100 174.054 176.300 -0.244 0.000 1.127 229 D CA -0.657 52.971 54.000 -0.621 0.000 0.855 229 D CB 0.476 40.834 40.800 -0.736 0.000 1.180 229 D HN 0.109 nan 8.370 nan 0.000 0.484 230 P HA 0.101 nan 4.420 nan 0.000 0.282 230 P C 0.329 177.472 177.300 -0.262 0.000 1.262 230 P CA -0.309 62.572 63.100 -0.364 0.000 0.773 230 P CB 1.560 32.722 31.700 -0.896 0.000 0.879 231 E N 3.033 123.196 120.200 -0.063 0.000 2.106 231 E HA -0.200 4.145 4.350 -0.008 0.000 0.192 231 E C 1.435 178.135 176.600 0.167 0.000 0.984 231 E CA 0.998 57.469 56.400 0.118 0.000 0.806 231 E CB -0.406 29.344 29.700 0.084 0.000 0.750 231 E HN 0.591 nan 8.360 nan 0.000 0.458 232 Y N -0.803 119.571 120.300 0.123 0.000 2.483 232 Y HA -0.096 4.449 4.550 -0.008 0.000 0.291 232 Y C 1.955 177.903 175.900 0.080 0.000 1.143 232 Y CA 0.772 58.929 58.100 0.095 0.000 1.289 232 Y CB -0.535 37.962 38.460 0.062 0.000 0.983 232 Y HN 0.034 nan 8.280 nan 0.000 0.556 233 M N -0.377 119.070 119.600 -0.254 0.000 2.279 233 M HA -0.092 4.383 4.480 -0.008 0.000 0.264 233 M C 1.177 177.393 176.300 -0.140 0.000 1.062 233 M CA 1.620 56.792 55.300 -0.213 0.000 1.099 233 M CB -0.520 31.851 32.600 -0.382 0.000 1.394 233 M HN 0.375 nan 8.290 nan 0.000 0.426 234 Y N -0.123 120.157 120.300 -0.032 0.000 2.206 234 Y HA -0.147 4.398 4.550 -0.009 0.000 0.292 234 Y C 2.158 178.076 175.900 0.029 0.000 1.123 234 Y CA 1.400 59.496 58.100 -0.006 0.000 1.142 234 Y CB -0.552 37.891 38.460 -0.028 0.000 1.006 234 Y HN 0.216 nan 8.280 nan 0.000 0.518 235 D N 0.043 120.577 120.400 0.224 0.000 2.228 235 D HA -0.229 4.407 4.640 -0.008 0.000 0.203 235 D C 2.108 178.495 176.300 0.145 0.000 0.988 235 D CA 1.338 55.438 54.000 0.167 0.000 0.864 235 D CB -0.354 40.544 40.800 0.164 0.000 0.928 235 D HN 0.394 nan 8.370 nan 0.000 0.469 236 A N 0.812 123.705 122.820 0.121 0.000 1.832 236 A HA -0.148 4.167 4.320 -0.008 0.000 0.214 236 A C 2.507 180.128 177.584 0.062 0.000 1.200 236 A CA 1.908 53.991 52.037 0.076 0.000 0.610 236 A CB -0.788 18.207 19.000 -0.009 0.000 0.842 236 A HN 0.175 nan 8.150 nan 0.000 0.444 237 S N 0.283 115.993 115.700 0.017 0.000 2.380 237 S HA -0.219 4.246 4.470 -0.008 0.000 0.229 237 S C 1.799 176.474 174.600 0.124 0.000 1.043 237 S CA 1.833 60.059 58.200 0.043 0.000 1.038 237 S CB -0.779 62.443 63.200 0.036 0.000 0.872 237 S HN 0.525 nan 8.310 nan 0.000 0.456 238 I N 1.357 122.002 120.570 0.125 0.000 2.099 238 I HA -0.212 3.953 4.170 -0.008 0.000 0.239 238 I C 1.933 178.128 176.117 0.132 0.000 1.066 238 I CA 1.338 62.709 61.300 0.118 0.000 1.324 238 I CB -0.452 37.612 38.000 0.106 0.000 1.037 238 I HN 0.153 nan 8.210 nan 0.000 0.401 239 K N 0.195 120.692 120.400 0.162 0.000 2.633 239 K HA -0.076 4.239 4.320 -0.008 0.000 0.193 239 K C 0.909 177.613 176.600 0.173 0.000 1.033 239 K CA 0.657 57.039 56.287 0.158 0.000 0.980 239 K CB -0.274 32.329 32.500 0.172 0.000 0.800 239 K HN 0.551 nan 8.250 nan 0.000 0.493 240 H N -0.844 118.250 119.070 0.039 0.000 3.078 240 H HA 0.082 4.632 4.556 -0.009 0.000 0.263 240 H C 0.319 175.667 175.328 0.033 0.000 1.177 240 H CA 0.031 56.099 56.048 0.034 0.000 1.128 240 H CB 1.101 30.884 29.762 0.035 0.000 1.623 240 H HN 0.311 nan 8.280 nan 0.000 0.592 241 G N 2.792 111.663 108.800 0.119 0.000 2.296 241 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.263 241 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.263 241 G C 0.312 175.262 174.900 0.084 0.000 0.887 241 G CA 0.666 45.813 45.100 0.079 0.000 1.318 241 G HN 0.324 nan 8.290 nan 0.000 0.403 242 V N -0.981 118.986 119.914 0.088 0.000 2.713 242 V HA 0.751 4.866 4.120 -0.008 0.000 0.307 242 V C 1.242 177.374 176.094 0.063 0.000 1.052 242 V CA -0.900 61.445 62.300 0.076 0.000 0.967 242 V CB 1.874 33.743 31.823 0.076 0.000 1.019 242 V HN 0.183 nan 8.190 nan 0.000 0.459 243 K N 2.528 122.962 120.400 0.057 0.000 2.031 243 K HA 0.256 4.571 4.320 -0.008 0.000 0.205 243 K C 0.825 177.458 176.600 0.054 0.000 1.049 243 K CA 1.428 57.746 56.287 0.052 0.000 0.939 243 K CB -0.198 32.330 32.500 0.047 0.000 0.717 243 K HN 1.014 nan 8.250 nan 0.000 0.438 244 G N 0.128 108.964 108.800 0.059 0.000 2.672 244 G HA2 0.671 4.626 3.960 -0.008 0.000 0.292 244 G HA3 0.671 4.626 3.960 -0.008 0.000 0.292 244 G C -1.217 173.726 174.900 0.071 0.000 1.375 244 G CA -0.657 44.481 45.100 0.063 0.000 0.890 244 G HN -0.001 nan 8.290 nan 0.000 0.476 245 I N 0.322 120.939 120.570 0.079 0.000 2.582 245 I HA 0.372 4.537 4.170 -0.008 0.000 0.292 245 I C -0.752 175.428 176.117 0.106 0.000 1.066 245 I CA -1.119 60.237 61.300 0.093 0.000 1.053 245 I CB 2.584 40.654 38.000 0.117 0.000 1.241 245 I HN 0.107 nan 8.210 nan 0.000 0.421 246 V N 5.742 125.722 119.914 0.110 0.000 2.313 246 V HA 0.183 4.298 4.120 -0.008 0.000 0.278 246 V C -0.675 175.507 176.094 0.147 0.000 1.017 246 V CA -0.693 61.679 62.300 0.120 0.000 0.823 246 V CB 0.982 32.869 31.823 0.106 0.000 1.010 246 V HN 0.488 nan 8.190 nan 0.000 0.443 247 Y N 4.720 125.035 120.300 0.025 0.000 2.480 247 Y HA 0.519 5.064 4.550 -0.009 0.000 0.341 247 Y C 0.585 176.471 175.900 -0.023 0.000 1.031 247 Y CA -0.958 57.149 58.100 0.011 0.000 1.295 247 Y CB 0.747 39.225 38.460 0.031 0.000 1.162 247 Y HN 0.678 nan 8.280 nan 0.000 0.523 248 A N 6.280 128.852 122.820 -0.413 0.000 2.774 248 A HA 0.605 4.920 4.320 -0.008 0.000 0.326 248 A C 0.531 177.560 177.584 -0.925 0.000 1.478 248 A CA 0.143 51.887 52.037 -0.489 0.000 1.099 248 A CB -0.824 17.998 19.000 -0.297 0.000 1.148 248 A HN 0.958 nan 8.150 nan 0.000 0.519 249 G N 1.087 109.250 108.800 -1.060 0.000 2.521 249 G HA2 0.544 4.499 3.960 -0.008 0.000 0.323 249 G HA3 0.544 4.499 3.960 -0.008 0.000 0.323 249 G C 0.088 174.722 174.900 -0.443 0.000 1.211 249 G CA -0.995 43.482 45.100 -1.038 0.000 0.979 249 G HN 0.606 nan 8.290 nan 0.000 0.490 250 M N 0.734 120.189 119.600 -0.242 0.000 2.248 250 M HA 0.340 4.815 4.480 -0.008 0.000 0.337 250 M C 1.465 177.725 176.300 -0.068 0.000 1.121 250 M CA 1.216 56.448 55.300 -0.114 0.000 1.155 250 M CB 0.265 32.849 32.600 -0.027 0.000 1.514 250 M HN 1.061 nan 8.290 nan 0.000 0.452 251 G N 1.594 110.362 108.800 -0.053 0.000 2.602 251 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.306 251 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.306 251 G C 0.208 175.086 174.900 -0.037 0.000 1.301 251 G CA 0.123 45.203 45.100 -0.032 0.000 0.974 251 G HN 1.181 nan 8.290 nan 0.000 0.547 252 A N 0.639 123.450 122.820 -0.015 0.000 3.074 252 A HA 0.622 4.937 4.320 -0.008 0.000 0.251 252 A C 1.869 179.458 177.584 0.008 0.000 1.695 252 A CA 1.334 53.366 52.037 -0.008 0.000 1.343 252 A CB -1.357 17.645 19.000 0.002 0.000 1.078 252 A HN 2.809 nan 8.150 nan 0.000 0.644 253 G N 0.348 109.145 108.800 -0.005 0.000 2.272 253 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.280 253 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.280 253 G C 0.208 175.209 174.900 0.169 0.000 1.067 253 G CA 0.332 45.467 45.100 0.059 0.000 0.902 253 G HN 0.784 nan 8.290 nan 0.000 0.500 254 S N -1.277 114.502 115.700 0.132 0.000 2.610 254 S HA 0.741 5.206 4.470 -0.008 0.000 0.273 254 S C 0.636 175.360 174.600 0.206 0.000 1.274 254 S CA -0.086 58.188 58.200 0.123 0.000 1.023 254 S CB 2.275 65.511 63.200 0.059 0.000 0.962 254 S HN 1.571 nan 8.310 nan 0.000 0.523 255 V N -0.191 119.769 119.914 0.076 0.000 2.815 255 V HA 0.882 4.998 4.120 -0.008 0.000 0.314 255 V C 0.095 176.178 176.094 -0.018 0.000 1.064 255 V CA -1.019 61.277 62.300 -0.006 0.000 0.952 255 V CB 1.505 33.209 31.823 -0.200 0.000 1.020 255 V HN 0.909 nan 8.190 nan 0.000 0.439 256 S N 1.923 117.606 115.700 -0.028 0.000 2.693 256 S HA 0.392 4.857 4.470 -0.008 0.000 0.276 256 S C 0.806 175.369 174.600 -0.062 0.000 1.192 256 S CA -0.227 57.954 58.200 -0.030 0.000 0.994 256 S CB 1.140 64.325 63.200 -0.023 0.000 1.012 256 S HN 1.012 nan 8.310 nan 0.000 0.550 257 K N 0.177 120.548 120.400 -0.048 0.000 2.442 257 K HA -0.036 4.279 4.320 -0.008 0.000 0.198 257 K C 1.669 178.225 176.600 -0.073 0.000 1.044 257 K CA 0.836 57.089 56.287 -0.057 0.000 0.948 257 K CB -0.196 32.282 32.500 -0.037 0.000 0.762 257 K HN 0.488 nan 8.250 nan 0.000 0.472 258 R N 0.356 120.814 120.500 -0.070 0.000 2.156 258 R HA 0.051 4.386 4.340 -0.008 0.000 0.207 258 R C 2.449 178.670 176.300 -0.133 0.000 1.040 258 R CA 0.893 56.950 56.100 -0.071 0.000 1.013 258 R CB 0.029 30.307 30.300 -0.036 0.000 0.931 258 R HN 0.404 nan 8.270 nan 0.000 0.465 259 G N 0.345 109.056 108.800 -0.148 0.000 2.411 259 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.213 259 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.213 259 G C 1.076 175.743 174.900 -0.389 0.000 1.166 259 G CA 0.377 45.315 45.100 -0.271 0.000 0.802 259 G HN 0.241 nan 8.290 nan 0.000 0.533 260 D N 1.347 121.590 120.400 -0.261 0.000 2.221 260 D HA -0.075 4.560 4.640 -0.008 0.000 0.204 260 D C 2.507 178.667 176.300 -0.234 0.000 0.982 260 D CA 1.235 55.099 54.000 -0.226 0.000 0.857 260 D CB -0.032 40.681 40.800 -0.144 0.000 0.934 260 D HN 0.251 nan 8.370 nan 0.000 0.475 261 A N 0.562 123.241 122.820 -0.236 0.000 1.855 261 A HA 0.120 4.435 4.320 -0.008 0.000 0.213 261 A C 2.462 179.863 177.584 -0.305 0.000 1.195 261 A CA 1.675 53.584 52.037 -0.212 0.000 0.610 261 A CB -1.157 17.753 19.000 -0.150 0.000 0.837 261 A HN 0.332 nan 8.150 nan 0.000 0.444 262 G N 0.308 108.805 108.800 -0.506 0.000 2.440 262 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.218 262 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.218 262 G C 1.407 175.896 174.900 -0.685 0.000 1.154 262 G CA 1.229 45.868 45.100 -0.768 0.000 0.767 262 G HN 0.344 nan 8.290 nan 0.000 0.552 263 I N 0.990 121.159 120.570 -0.668 0.000 2.163 263 I HA -0.149 4.016 4.170 -0.008 0.000 0.243 263 I C 2.861 178.852 176.117 -0.210 0.000 1.085 263 I CA 1.198 62.282 61.300 -0.360 0.000 1.347 263 I CB -1.068 36.751 38.000 -0.302 0.000 1.044 263 I HN 0.234 nan 8.210 nan 0.000 0.408 264 R N 0.963 121.343 120.500 -0.200 0.000 2.080 264 R HA -0.179 4.156 4.340 -0.008 0.000 0.236 264 R C 2.257 178.495 176.300 -0.103 0.000 1.137 264 R CA 1.316 57.339 56.100 -0.128 0.000 0.943 264 R CB -0.449 29.781 30.300 -0.117 0.000 0.846 264 R HN 0.385 nan 8.270 nan 0.000 0.431 265 K N 0.371 120.699 120.400 -0.120 0.000 2.127 265 K HA -0.197 4.118 4.320 -0.008 0.000 0.208 265 K C 2.163 178.734 176.600 -0.048 0.000 1.047 265 K CA 1.650 57.891 56.287 -0.077 0.000 0.927 265 K CB -0.206 32.246 32.500 -0.079 0.000 0.716 265 K HN 0.218 nan 8.250 nan 0.000 0.450 266 A N 1.537 124.321 122.820 -0.060 0.000 1.854 266 A HA -0.171 4.144 4.320 -0.008 0.000 0.214 266 A C 1.929 179.507 177.584 -0.010 0.000 1.192 266 A CA 1.254 53.285 52.037 -0.011 0.000 0.611 266 A CB -0.352 18.656 19.000 0.013 0.000 0.832 266 A HN 0.282 nan 8.150 nan 0.000 0.442 267 E N 0.544 120.726 120.200 -0.030 0.000 2.070 267 E HA -0.227 4.118 4.350 -0.008 0.000 0.197 267 E C 2.371 178.962 176.600 -0.015 0.000 1.004 267 E CA 1.770 58.157 56.400 -0.022 0.000 0.805 267 E CB -0.343 29.335 29.700 -0.037 0.000 0.744 267 E HN 0.776 nan 8.360 nan 0.000 0.451 268 S N 1.399 117.086 115.700 -0.022 0.000 2.380 268 S HA -0.208 4.257 4.470 -0.008 0.000 0.229 268 S C 1.801 176.398 174.600 -0.004 0.000 1.043 268 S CA 1.150 59.341 58.200 -0.015 0.000 1.038 268 S CB -0.235 62.953 63.200 -0.019 0.000 0.872 268 S HN 0.032 nan 8.310 nan 0.000 0.456 269 K N 1.265 121.665 120.400 0.001 0.000 2.574 269 K HA 0.080 4.395 4.320 -0.008 0.000 0.193 269 K C 1.355 177.964 176.600 0.015 0.000 1.035 269 K CA 0.677 56.970 56.287 0.011 0.000 0.982 269 K CB -0.787 31.725 32.500 0.020 0.000 0.795 269 K HN 0.774 nan 8.250 nan 0.000 0.491 270 G N 1.528 110.335 108.800 0.011 0.000 2.136 270 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.242 270 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.242 270 G C 0.117 175.031 174.900 0.022 0.000 0.989 270 G CA -0.066 45.043 45.100 0.016 0.000 0.682 270 G HN 0.281 nan 8.290 nan 0.000 0.522 271 I N 0.710 121.294 120.570 0.023 0.000 2.396 271 I HA 0.419 4.584 4.170 -0.008 0.000 0.292 271 I C 0.756 176.889 176.117 0.027 0.000 0.999 271 I CA -1.143 60.177 61.300 0.033 0.000 1.310 271 I CB 1.729 39.756 38.000 0.044 0.000 1.404 271 I HN -0.122 nan 8.210 nan 0.000 0.496 272 V N 7.036 126.970 119.914 0.034 0.000 2.461 272 V HA 0.286 4.401 4.120 -0.008 0.000 0.275 272 V C 0.181 176.291 176.094 0.028 0.000 1.047 272 V CA -0.475 61.841 62.300 0.026 0.000 0.955 272 V CB 1.342 33.186 31.823 0.035 0.000 0.988 272 V HN 0.410 nan 8.190 nan 0.000 0.471 273 V N 5.288 125.207 119.914 0.008 0.000 2.628 273 V HA 0.638 4.753 4.120 -0.008 0.000 0.306 273 V C -0.345 175.735 176.094 -0.023 0.000 1.045 273 V CA -0.590 61.719 62.300 0.016 0.000 0.905 273 V CB 2.202 34.033 31.823 0.013 0.000 0.997 273 V HN 0.608 nan 8.190 nan 0.000 0.436 274 V N 4.040 123.951 119.914 -0.006 0.000 2.638 274 V HA 0.498 4.613 4.120 -0.008 0.000 0.306 274 V C -0.295 175.812 176.094 0.022 0.000 1.052 274 V CA -0.888 61.367 62.300 -0.076 0.000 0.885 274 V CB 2.087 33.808 31.823 -0.169 0.000 0.999 274 V HN 0.817 nan 8.190 nan 0.000 0.424 275 R N 2.258 122.766 120.500 0.012 0.000 2.196 275 R HA 0.596 4.931 4.340 -0.008 0.000 0.340 275 R C -0.012 176.315 176.300 0.046 0.000 1.043 275 R CA 0.091 56.252 56.100 0.102 0.000 0.883 275 R CB 1.347 31.714 30.300 0.112 0.000 1.078 275 R HN 0.742 nan 8.270 nan 0.000 0.462 276 S N 1.254 116.971 115.700 0.028 0.000 2.689 276 S HA 0.456 4.921 4.470 -0.008 0.000 0.306 276 S C -0.458 174.087 174.600 -0.092 0.000 1.104 276 S CA -0.593 57.602 58.200 -0.009 0.000 0.973 276 S CB 1.797 65.005 63.200 0.013 0.000 1.121 276 S HN 0.460 nan 8.310 nan 0.000 0.523 277 S N -0.062 115.587 115.700 -0.085 0.000 2.654 277 S HA 0.442 4.907 4.470 -0.008 0.000 0.283 277 S C 0.731 175.229 174.600 -0.170 0.000 1.180 277 S CA -0.676 57.447 58.200 -0.128 0.000 1.021 277 S CB 0.672 63.827 63.200 -0.076 0.000 1.018 277 S HN 0.771 nan 8.310 nan 0.000 0.532 278 R N 0.664 121.032 120.500 -0.220 0.000 2.432 278 R HA 0.168 4.503 4.340 -0.008 0.000 0.260 278 R C 1.276 177.508 176.300 -0.113 0.000 0.935 278 R CA 0.677 56.632 56.100 -0.243 0.000 1.080 278 R CB -0.742 29.264 30.300 -0.490 0.000 1.155 278 R HN 0.654 nan 8.270 nan 0.000 0.531 279 T N -3.326 111.178 114.554 -0.084 0.000 2.937 279 T HA 0.191 4.536 4.350 -0.008 0.000 0.260 279 T C 1.600 176.280 174.700 -0.032 0.000 1.051 279 T CA 0.936 63.008 62.100 -0.047 0.000 1.141 279 T CB 0.149 68.991 68.868 -0.043 0.000 0.879 279 T HN 0.441 nan 8.240 nan 0.000 0.459 280 G N 0.582 109.361 108.800 -0.035 0.000 2.184 280 G HA2 0.002 3.957 3.960 -0.008 0.000 0.206 280 G HA3 0.002 3.957 3.960 -0.008 0.000 0.206 280 G C 0.192 175.074 174.900 -0.029 0.000 0.995 280 G CA 0.278 45.361 45.100 -0.028 0.000 0.651 280 G HN 1.759 nan 8.290 nan 0.000 0.511 281 S N -1.611 114.071 115.700 -0.031 0.000 2.597 281 S HA 0.875 5.340 4.470 -0.008 0.000 0.274 281 S C 0.229 174.812 174.600 -0.029 0.000 1.132 281 S CA 0.721 58.901 58.200 -0.032 0.000 0.835 281 S CB 1.629 64.805 63.200 -0.041 0.000 1.092 281 S HN 2.625 nan 8.310 nan 0.000 0.457 282 G N 0.577 109.360 108.800 -0.028 0.000 2.603 282 G HA2 0.219 4.174 3.960 -0.008 0.000 0.686 282 G HA3 0.219 4.174 3.960 -0.008 0.000 0.686 282 G C -0.694 174.202 174.900 -0.007 0.000 1.286 282 G CA -0.512 44.575 45.100 -0.021 0.000 0.871 282 G HN 2.091 nan 8.290 nan 0.000 0.568 283 I N -2.086 118.484 120.570 0.000 0.000 2.460 283 I HA 0.802 4.968 4.170 -0.008 0.000 0.298 283 I C 0.122 176.246 176.117 0.013 0.000 0.989 283 I CA -1.405 59.903 61.300 0.012 0.000 1.173 283 I CB 1.973 39.987 38.000 0.024 0.000 1.338 283 I HN 0.431 nan 8.210 nan 0.000 0.456 284 V N 6.283 126.206 119.914 0.015 0.000 2.383 284 V HA 0.453 4.568 4.120 -0.008 0.000 0.275 284 V C -1.900 174.212 176.094 0.030 0.000 1.036 284 V CA -1.162 61.148 62.300 0.016 0.000 0.889 284 V CB 0.836 32.667 31.823 0.013 0.000 0.985 284 V HN 0.740 nan 8.190 nan 0.000 0.459 285 P HA 0.557 nan 4.420 nan 0.000 0.285 285 P C -2.851 174.479 177.300 0.050 0.000 1.285 285 P CA -2.127 61.005 63.100 0.054 0.000 0.854 285 P CB 1.286 33.013 31.700 0.044 0.000 1.180 286 P HA 0.365 nan 4.420 nan 0.000 0.284 286 P C -1.312 176.004 177.300 0.026 0.000 1.258 286 P CA 0.058 63.186 63.100 0.046 0.000 0.824 286 P CB 0.738 32.474 31.700 0.062 0.000 1.038 287 D N 0.207 120.616 120.400 0.015 0.000 2.591 287 D HA 0.369 5.004 4.640 -0.008 0.000 0.222 287 D C 0.523 176.822 176.300 -0.002 0.000 1.360 287 D CA -0.592 53.412 54.000 0.006 0.000 0.967 287 D CB 0.924 41.728 40.800 0.006 0.000 1.456 287 D HN 0.220 nan 8.370 nan 0.000 0.588 288 A N 2.645 125.462 122.820 -0.004 0.000 2.259 288 A HA 0.158 4.473 4.320 -0.008 0.000 0.212 288 A C 1.895 179.470 177.584 -0.015 0.000 1.178 288 A CA 1.304 53.334 52.037 -0.011 0.000 0.734 288 A CB -0.429 18.565 19.000 -0.010 0.000 0.774 288 A HN 0.596 nan 8.150 nan 0.000 0.481 289 G N -1.480 107.311 108.800 -0.014 0.000 2.712 289 G HA2 0.199 4.154 3.960 -0.008 0.000 0.212 289 G HA3 0.199 4.154 3.960 -0.008 0.000 0.212 289 G C 0.650 175.534 174.900 -0.026 0.000 1.142 289 G CA 0.047 45.136 45.100 -0.018 0.000 0.789 289 G HN 0.600 nan 8.290 nan 0.000 0.535 290 Q N -0.228 119.556 119.800 -0.026 0.000 2.399 290 Q HA 0.403 4.738 4.340 -0.008 0.000 0.276 290 Q C -2.581 173.392 176.000 -0.046 0.000 1.098 290 Q CA -1.907 53.873 55.803 -0.039 0.000 0.827 290 Q CB 2.297 31.017 28.738 -0.030 0.000 1.386 290 Q HN -0.009 nan 8.270 nan 0.000 0.443 291 P HA 0.293 nan 4.420 nan 0.000 0.279 291 P C -0.270 176.989 177.300 -0.068 0.000 1.282 291 P CA 0.137 63.192 63.100 -0.075 0.000 0.788 291 P CB 0.271 31.906 31.700 -0.108 0.000 1.139 292 G N -1.355 107.406 108.800 -0.065 0.000 2.877 292 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.279 292 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.279 292 G C -0.890 173.978 174.900 -0.053 0.000 1.431 292 G CA -0.648 44.418 45.100 -0.056 0.000 0.883 292 G HN 0.532 nan 8.290 nan 0.000 0.547 293 L N -1.110 120.068 121.223 -0.075 0.000 2.400 293 L HA 0.766 5.101 4.340 -0.008 0.000 0.264 293 L C 0.593 177.387 176.870 -0.126 0.000 1.061 293 L CA -1.104 53.671 54.840 -0.109 0.000 0.799 293 L CB 1.712 43.664 42.059 -0.178 0.000 1.240 293 L HN 0.618 nan 8.230 nan 0.000 0.461 294 V N 1.226 121.057 119.914 -0.138 0.000 2.448 294 V HA 0.667 4.782 4.120 -0.008 0.000 0.295 294 V C 0.075 176.060 176.094 -0.182 0.000 1.025 294 V CA -0.561 61.676 62.300 -0.106 0.000 0.859 294 V CB 1.613 33.427 31.823 -0.015 0.000 0.988 294 V HN 0.835 nan 8.190 nan 0.000 0.431 295 A N 4.498 127.251 122.820 -0.112 0.000 2.386 295 A HA 0.343 4.658 4.320 -0.008 0.000 0.248 295 A C 0.668 178.301 177.584 0.082 0.000 1.082 295 A CA 0.290 52.381 52.037 0.090 0.000 0.789 295 A CB 0.374 19.492 19.000 0.197 0.000 1.025 295 A HN 1.001 nan 8.150 nan 0.000 0.490 296 D N 0.239 120.726 120.400 0.145 0.000 2.089 296 D HA -0.050 4.585 4.640 -0.008 0.000 0.246 296 D C 1.530 177.847 176.300 0.028 0.000 1.015 296 D CA 2.177 56.159 54.000 -0.030 0.000 0.917 296 D CB 0.098 40.863 40.800 -0.059 0.000 1.015 296 D HN 0.560 nan 8.370 nan 0.000 0.425 297 S N -0.680 115.047 115.700 0.046 0.000 2.843 297 S HA 0.338 4.803 4.470 -0.008 0.000 0.249 297 S C -0.014 174.607 174.600 0.035 0.000 1.047 297 S CA -0.639 57.584 58.200 0.039 0.000 1.042 297 S CB -0.442 62.786 63.200 0.046 0.000 0.936 297 S HN 0.137 nan 8.310 nan 0.000 0.531 298 L N 2.917 124.166 121.223 0.044 0.000 2.375 298 L HA 0.549 4.884 4.340 -0.008 0.000 0.271 298 L C 0.749 177.628 176.870 0.014 0.000 1.107 298 L CA -0.506 54.332 54.840 -0.004 0.000 0.806 298 L CB 1.516 43.568 42.059 -0.011 0.000 1.146 298 L HN 0.460 nan 8.230 nan 0.000 0.447 299 S N 1.391 117.076 115.700 -0.026 0.000 2.646 299 S HA 0.389 4.854 4.470 -0.008 0.000 0.276 299 S C -2.006 172.602 174.600 0.013 0.000 1.222 299 S CA -1.289 56.905 58.200 -0.010 0.000 1.014 299 S CB 1.496 64.681 63.200 -0.024 0.000 0.991 299 S HN 0.365 nan 8.310 nan 0.000 0.533 300 P HA -0.245 nan 4.420 nan 0.000 0.219 300 P C 1.662 178.991 177.300 0.049 0.000 1.161 300 P CA 2.570 65.689 63.100 0.032 0.000 0.909 300 P CB -0.273 31.436 31.700 0.015 0.000 0.793 301 A N -0.579 122.264 122.820 0.038 0.000 1.883 301 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 301 A C 2.103 179.719 177.584 0.053 0.000 1.186 301 A CA 2.013 54.078 52.037 0.047 0.000 0.624 301 A CB -1.064 17.960 19.000 0.040 0.000 0.822 301 A HN 0.180 nan 8.150 nan 0.000 0.444 302 K N -0.375 120.033 120.400 0.014 0.000 2.228 302 K HA 0.028 4.343 4.320 -0.008 0.000 0.202 302 K C 2.242 178.874 176.600 0.054 0.000 1.051 302 K CA 0.974 57.264 56.287 0.005 0.000 0.960 302 K CB -0.070 32.279 32.500 -0.252 0.000 0.743 302 K HN 0.401 nan 8.250 nan 0.000 0.458 303 S N 1.100 116.837 115.700 0.061 0.000 2.383 303 S HA -0.139 4.326 4.470 -0.008 0.000 0.227 303 S C 1.891 176.580 174.600 0.149 0.000 1.026 303 S CA 1.097 59.385 58.200 0.147 0.000 0.981 303 S CB -0.089 63.259 63.200 0.246 0.000 0.818 303 S HN 0.321 nan 8.310 nan 0.000 0.472 304 R N 1.015 121.582 120.500 0.111 0.000 2.081 304 R HA -0.032 4.303 4.340 -0.008 0.000 0.235 304 R C 1.888 178.219 176.300 0.051 0.000 1.131 304 R CA 1.351 57.506 56.100 0.092 0.000 0.960 304 R CB -0.308 30.041 30.300 0.082 0.000 0.856 304 R HN 0.266 nan 8.270 nan 0.000 0.436 305 I N 1.271 121.872 120.570 0.052 0.000 2.454 305 I HA -0.249 3.916 4.170 -0.008 0.000 0.254 305 I C 2.237 178.232 176.117 -0.204 0.000 1.156 305 I CA 1.067 62.362 61.300 -0.009 0.000 1.433 305 I CB -0.840 37.217 38.000 0.095 0.000 1.082 305 I HN 0.404 nan 8.210 nan 0.000 0.432 306 L N -0.166 120.950 121.223 -0.179 0.000 2.084 306 L HA -0.153 4.182 4.340 -0.008 0.000 0.202 306 L C 2.429 179.118 176.870 -0.303 0.000 1.074 306 L CA 0.849 55.450 54.840 -0.398 0.000 0.757 306 L CB -0.177 41.550 42.059 -0.554 0.000 0.918 306 L HN 0.132 nan 8.230 nan 0.000 0.444 307 L N 0.089 121.299 121.223 -0.021 0.000 2.127 307 L HA -0.269 4.066 4.340 -0.008 0.000 0.211 307 L C 2.414 179.268 176.870 -0.027 0.000 1.089 307 L CA 1.815 56.709 54.840 0.090 0.000 0.757 307 L CB -0.552 41.623 42.059 0.194 0.000 0.899 307 L HN 0.317 nan 8.230 nan 0.000 0.434 308 M N -1.748 117.808 119.600 -0.075 0.000 2.159 308 M HA -0.220 4.255 4.480 -0.008 0.000 0.263 308 M C 1.862 178.065 176.300 -0.160 0.000 1.063 308 M CA 1.800 57.055 55.300 -0.076 0.000 1.110 308 M CB -0.014 32.560 32.600 -0.043 0.000 1.374 308 M HN 0.321 nan 8.290 nan 0.000 0.411 309 L N -1.166 119.846 121.223 -0.352 0.000 2.354 309 L HA 0.106 4.441 4.340 -0.008 0.000 0.212 309 L C 2.466 179.074 176.870 -0.437 0.000 1.091 309 L CA 0.455 54.999 54.840 -0.493 0.000 0.828 309 L CB -0.659 40.843 42.059 -0.928 0.000 0.973 309 L HN 0.281 nan 8.230 nan 0.000 0.461 310 A N -0.034 122.548 122.820 -0.398 0.000 2.119 310 A HA -0.033 4.282 4.320 -0.008 0.000 0.217 310 A C 2.090 179.715 177.584 0.068 0.000 1.153 310 A CA 0.976 52.933 52.037 -0.134 0.000 0.692 310 A CB -0.339 18.662 19.000 0.001 0.000 0.799 310 A HN 0.384 nan 8.150 nan 0.000 0.458 311 L N -0.396 120.836 121.223 0.014 0.000 2.567 311 L HA -0.014 4.321 4.340 -0.008 0.000 0.225 311 L C 2.483 179.381 176.870 0.048 0.000 1.119 311 L CA 1.177 56.048 54.840 0.052 0.000 0.871 311 L CB 0.006 42.088 42.059 0.039 0.000 1.036 311 L HN 0.595 nan 8.230 nan 0.000 0.459 312 T N -4.795 109.777 114.554 0.030 0.000 3.067 312 T HA 0.014 4.359 4.350 -0.008 0.000 0.257 312 T C 1.839 176.581 174.700 0.071 0.000 1.105 312 T CA 0.129 62.252 62.100 0.040 0.000 1.104 312 T CB 0.212 69.091 68.868 0.020 0.000 0.925 312 T HN 0.000 nan 8.240 nan 0.000 0.498 313 K N 0.954 121.420 120.400 0.110 0.000 2.056 313 K HA 0.209 4.524 4.320 -0.008 0.000 0.205 313 K C 1.380 178.061 176.600 0.135 0.000 1.035 313 K CA 1.060 57.434 56.287 0.145 0.000 0.955 313 K CB -0.195 32.447 32.500 0.236 0.000 0.769 313 K HN 0.446 nan 8.250 nan 0.000 0.447 314 T N -1.309 113.345 114.554 0.166 0.000 2.716 314 T HA 0.274 4.619 4.350 -0.008 0.000 0.286 314 T C -0.239 174.529 174.700 0.113 0.000 1.052 314 T CA -0.257 61.920 62.100 0.130 0.000 1.024 314 T CB 1.771 70.721 68.868 0.135 0.000 1.349 314 T HN 0.269 nan 8.240 nan 0.000 0.525 315 T N -0.679 113.925 114.554 0.083 0.000 3.403 315 T HA 0.324 4.669 4.350 -0.008 0.000 0.308 315 T C -0.022 174.709 174.700 0.053 0.000 0.952 315 T CA -0.551 61.590 62.100 0.068 0.000 0.970 315 T CB -0.435 68.463 68.868 0.050 0.000 1.189 315 T HN 0.551 nan 8.240 nan 0.000 0.528 316 N N 2.227 120.958 118.700 0.052 0.000 2.414 316 N HA 0.264 4.999 4.740 -0.008 0.000 0.256 316 N C -2.040 173.486 175.510 0.026 0.000 1.029 316 N CA -1.719 51.349 53.050 0.029 0.000 0.948 316 N CB 2.079 40.576 38.487 0.016 0.000 1.102 316 N HN -0.109 nan 8.380 nan 0.000 0.496 317 P HA -0.241 nan 4.420 nan 0.000 0.216 317 P C 1.077 178.380 177.300 0.005 0.000 1.167 317 P CA 2.502 65.609 63.100 0.011 0.000 0.933 317 P CB 0.079 31.779 31.700 -0.001 0.000 0.793 318 A N -0.976 121.839 122.820 -0.008 0.000 1.896 318 A HA -0.273 4.042 4.320 -0.008 0.000 0.220 318 A C 2.391 179.949 177.584 -0.043 0.000 1.206 318 A CA 2.844 54.869 52.037 -0.020 0.000 0.647 318 A CB -1.876 17.108 19.000 -0.026 0.000 0.828 318 A HN 0.094 nan 8.150 nan 0.000 0.455 319 V N 0.461 120.330 119.914 -0.074 0.000 2.358 319 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 319 V C 2.468 178.412 176.094 -0.250 0.000 1.047 319 V CA 1.711 63.891 62.300 -0.200 0.000 1.035 319 V CB -0.716 30.992 31.823 -0.192 0.000 0.658 319 V HN 0.526 nan 8.190 nan 0.000 0.452 320 I N 0.128 120.691 120.570 -0.012 0.000 2.099 320 I HA -0.294 3.871 4.170 -0.008 0.000 0.239 320 I C 2.612 178.886 176.117 0.263 0.000 1.066 320 I CA 2.051 63.483 61.300 0.219 0.000 1.324 320 I CB -1.405 36.705 38.000 0.184 0.000 1.037 320 I HN 0.391 nan 8.210 nan 0.000 0.401 321 Q N 1.336 121.213 119.800 0.128 0.000 2.096 321 Q HA -0.292 4.043 4.340 -0.008 0.000 0.208 321 Q C 1.789 177.985 176.000 0.326 0.000 0.993 321 Q CA 2.443 58.343 55.803 0.162 0.000 0.862 321 Q CB -0.552 28.239 28.738 0.090 0.000 0.915 321 Q HN 0.511 nan 8.270 nan 0.000 0.416 322 D N -1.805 118.701 120.400 0.177 0.000 2.310 322 D HA -0.156 4.479 4.640 -0.008 0.000 0.212 322 D C 0.920 177.415 176.300 0.325 0.000 0.965 322 D CA 0.689 54.794 54.000 0.175 0.000 0.879 322 D CB -0.023 40.772 40.800 -0.009 0.000 0.921 322 D HN 0.354 nan 8.370 nan 0.000 0.510 323 Y N -0.814 119.707 120.300 0.369 0.000 2.220 323 Y HA -0.004 4.537 4.550 -0.015 0.000 0.291 323 Y C 1.685 177.829 175.900 0.406 0.000 1.129 323 Y CA 0.531 58.856 58.100 0.376 0.000 1.161 323 Y CB -0.640 37.975 38.460 0.260 0.000 0.997 323 Y HN 0.046 nan 8.280 nan 0.000 0.522 324 F N -0.855 119.311 119.950 0.360 0.000 2.269 324 F HA -0.172 4.349 4.527 -0.009 0.000 0.301 324 F C 1.966 177.850 175.800 0.140 0.000 1.082 324 F CA 1.526 59.642 58.000 0.194 0.000 1.360 324 F CB -0.606 38.426 39.000 0.054 0.000 1.041 324 F HN 0.186 nan 8.300 nan 0.000 0.512 325 H N -1.974 117.316 119.070 0.368 0.000 2.547 325 H HA 0.283 4.834 4.556 -0.009 0.000 0.272 325 H C 2.055 177.511 175.328 0.213 0.000 0.971 325 H CA 0.809 57.004 56.048 0.246 0.000 1.245 325 H CB 0.008 29.878 29.762 0.181 0.000 1.440 325 H HN 0.143 nan 8.280 nan 0.000 0.540 326 A N -0.421 122.635 122.820 0.392 0.000 2.095 326 A HA 0.132 4.447 4.320 -0.008 0.000 0.212 326 A C -0.080 177.550 177.584 0.077 0.000 1.162 326 A CA 0.343 52.513 52.037 0.221 0.000 0.753 326 A CB 0.061 19.190 19.000 0.215 0.000 0.840 326 A HN 0.187 nan 8.150 nan 0.000 0.468 327 Y N 0.000 120.394 120.300 0.157 0.000 2.660 327 Y HA 0.000 4.542 4.550 -0.014 0.000 0.201 327 Y CA 0.000 58.166 58.100 0.111 0.000 1.940 327 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758