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 3ht4_1_D DATA FIRST_RESID 9 DATA SEQUENCE EKIAPIVKEV ESQITEVHKR ADEVIESNQF RVLESFGKHK ISDSHFIPTT DATA SEQUENCE GYGYDDIGRD TLEKVYADVF GAEAGLVRPQ IISGTHAIST ALFGILRPGD DATA SEQUENCE ELLYITGKPY DTLEEIVGVR GKGVGSFKEY NIGYNAVPLT EGGLVDFEAV DATA SEQUENCE AAAIHSNTKX IGIQRSKGYA TRPSFTISQI KEXIAFVKEI KPDVVVFVDN DATA SEQUENCE CYGEFIEEQE PCHVGADLXA GSLIKNPGGG IVKTGGYIVG KEQYVEACAY DATA SEQUENCE RLTSPGIGAE AGASLYSLQE XYQGFFLAPH VAGQALKGAI FTAAFLEKLG DATA SEQUENCE XNTSPAWNAP RTDLIQSVQF DDKDRXIAFC QAIQYASPIN SHFTPYANYX DATA SEQUENCE PGYEDDVIXA AGTFIQGASI ELSADGPIRP PYVAYVQGGL TYSHVKIAIC DATA SEQUENCE SAIDELIE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.616 176.600 0.027 0.000 1.382 9 E CA 0.000 56.413 56.400 0.022 0.000 0.976 9 E CB 0.000 29.715 29.700 0.026 0.000 0.812 10 K N -0.521 119.901 120.400 0.036 0.000 2.399 10 K HA 0.450 4.768 4.320 -0.004 0.000 0.196 10 K C 1.396 178.034 176.600 0.063 0.000 1.117 10 K CA 0.586 56.899 56.287 0.043 0.000 0.965 10 K CB 0.219 32.744 32.500 0.041 0.000 0.983 10 K HN 0.449 nan 8.250 nan 0.000 0.531 11 I N 0.357 120.972 120.570 0.075 0.000 3.035 11 I HA 0.225 4.393 4.170 -0.004 0.000 0.271 11 I C 1.625 177.784 176.117 0.070 0.000 1.190 11 I CA 0.589 61.958 61.300 0.115 0.000 1.472 11 I CB 0.267 38.357 38.000 0.150 0.000 1.116 11 I HN 0.181 nan 8.210 nan 0.000 0.443 12 A N 1.119 123.962 122.820 0.038 0.000 1.929 12 A HA 0.074 4.392 4.320 -0.004 0.000 0.216 12 A C -0.163 177.416 177.584 -0.008 0.000 1.176 12 A CA 1.138 53.180 52.037 0.008 0.000 0.628 12 A CB -1.808 17.197 19.000 0.009 0.000 0.816 12 A HN 0.304 nan 8.150 nan 0.000 0.444 13 P HA -0.046 nan 4.420 nan 0.000 0.219 13 P C 1.264 178.557 177.300 -0.011 0.000 1.150 13 P CA 0.744 63.843 63.100 -0.003 0.000 0.814 13 P CB -0.059 31.646 31.700 0.008 0.000 0.787 14 I N -0.684 119.888 120.570 0.004 0.000 2.353 14 I HA -0.140 4.028 4.170 -0.004 0.000 0.248 14 I C 2.151 178.216 176.117 -0.087 0.000 1.119 14 I CA 1.070 62.376 61.300 0.009 0.000 1.417 14 I CB -0.565 37.502 38.000 0.112 0.000 1.078 14 I HN -0.123 nan 8.210 nan 0.000 0.421 15 V N -1.494 118.312 119.914 -0.180 0.000 2.871 15 V HA -0.107 4.011 4.120 -0.004 0.000 0.256 15 V C 2.348 178.383 176.094 -0.098 0.000 1.082 15 V CA 1.273 63.407 62.300 -0.277 0.000 1.105 15 V CB -0.613 31.028 31.823 -0.303 0.000 0.713 15 V HN 0.238 nan 8.190 nan 0.000 0.473 16 K N 1.183 121.541 120.400 -0.069 0.000 2.025 16 K HA -0.134 4.184 4.320 -0.004 0.000 0.207 16 K C 2.272 178.844 176.600 -0.046 0.000 1.049 16 K CA 1.913 58.174 56.287 -0.044 0.000 0.933 16 K CB -0.410 32.072 32.500 -0.031 0.000 0.714 16 K HN 0.623 nan 8.250 nan 0.000 0.438 17 E N -0.387 119.781 120.200 -0.053 0.000 2.209 17 E HA -0.161 4.187 4.350 -0.004 0.000 0.196 17 E C 1.561 178.100 176.600 -0.101 0.000 0.993 17 E CA 1.009 57.370 56.400 -0.066 0.000 0.819 17 E CB 0.199 29.865 29.700 -0.056 0.000 0.745 17 E HN 0.125 nan 8.360 nan 0.000 0.477 18 V N 1.218 121.075 119.914 -0.096 0.000 2.273 18 V HA -0.212 3.905 4.120 -0.004 0.000 0.242 18 V C 2.082 178.124 176.094 -0.087 0.000 1.035 18 V CA 1.847 64.077 62.300 -0.116 0.000 1.013 18 V CB -0.488 31.302 31.823 -0.055 0.000 0.652 18 V HN 0.264 nan 8.190 nan 0.000 0.452 19 E N 0.394 120.593 120.200 -0.002 0.000 2.070 19 E HA -0.265 4.082 4.350 -0.004 0.000 0.197 19 E C 2.365 178.930 176.600 -0.058 0.000 1.004 19 E CA 1.767 58.169 56.400 0.003 0.000 0.805 19 E CB -0.415 29.306 29.700 0.034 0.000 0.744 19 E HN 0.517 nan 8.360 nan 0.000 0.451 20 S N 0.609 116.275 115.700 -0.057 0.000 2.419 20 S HA -0.211 4.257 4.470 -0.004 0.000 0.233 20 S C 2.007 176.553 174.600 -0.090 0.000 1.016 20 S CA 1.235 59.401 58.200 -0.056 0.000 0.974 20 S CB -0.081 63.092 63.200 -0.045 0.000 0.786 20 S HN 0.247 nan 8.310 nan 0.000 0.492 21 Q N 0.375 120.077 119.800 -0.164 0.000 2.311 21 Q HA 0.038 4.375 4.340 -0.004 0.000 0.203 21 Q C 1.434 177.257 176.000 -0.296 0.000 0.954 21 Q CA 1.178 56.818 55.803 -0.272 0.000 0.885 21 Q CB 0.011 28.480 28.738 -0.448 0.000 0.963 21 Q HN 0.891 nan 8.270 nan 0.000 0.471 22 I N -3.885 116.545 120.570 -0.233 0.000 3.947 22 I HA 0.266 4.434 4.170 -0.004 0.000 0.327 22 I C 0.703 176.716 176.117 -0.173 0.000 1.519 22 I CA -0.188 61.015 61.300 -0.161 0.000 1.122 22 I CB 0.225 38.039 38.000 -0.310 0.000 1.146 22 I HN -0.205 nan 8.210 nan 0.000 0.442 23 T N 0.918 115.430 114.554 -0.071 0.000 2.737 23 T HA -0.132 4.215 4.350 -0.004 0.000 0.269 23 T C 1.701 176.432 174.700 0.051 0.000 1.040 23 T CA 1.800 63.901 62.100 0.002 0.000 1.142 23 T CB -0.106 68.770 68.868 0.013 0.000 0.861 23 T HN 0.414 nan 8.240 nan 0.000 0.456 24 E N 0.769 121.007 120.200 0.063 0.000 2.051 24 E HA -0.041 4.307 4.350 -0.004 0.000 0.189 24 E C 2.649 179.300 176.600 0.085 0.000 0.979 24 E CA 0.940 57.383 56.400 0.073 0.000 0.803 24 E CB -0.386 29.359 29.700 0.075 0.000 0.761 24 E HN 0.528 nan 8.360 nan 0.000 0.451 25 V N -0.987 118.991 119.914 0.107 0.000 2.809 25 V HA -0.136 3.982 4.120 -0.004 0.000 0.256 25 V C 1.989 178.186 176.094 0.172 0.000 1.080 25 V CA 1.339 63.707 62.300 0.114 0.000 1.102 25 V CB -0.955 30.948 31.823 0.133 0.000 0.705 25 V HN 0.226 nan 8.190 nan 0.000 0.475 26 H N 0.808 119.912 119.070 0.058 0.000 2.326 26 H HA -0.026 4.528 4.556 -0.004 0.000 0.301 26 H C 2.268 177.584 175.328 -0.020 0.000 1.081 26 H CA 1.355 57.402 56.048 -0.002 0.000 1.334 26 H CB 0.212 29.947 29.762 -0.046 0.000 1.385 26 H HN 0.296 nan 8.280 nan 0.000 0.504 27 K N 0.964 121.440 120.400 0.127 0.000 2.103 27 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 27 K C 2.118 178.740 176.600 0.037 0.000 1.048 27 K CA 1.256 57.575 56.287 0.054 0.000 0.930 27 K CB -0.148 32.378 32.500 0.044 0.000 0.716 27 K HN 0.562 nan 8.250 nan 0.000 0.444 28 R N 0.266 120.796 120.500 0.050 0.000 2.140 28 R HA 0.196 4.534 4.340 -0.004 0.000 0.213 28 R C 2.265 178.585 176.300 0.034 0.000 1.059 28 R CA 0.861 56.982 56.100 0.034 0.000 1.000 28 R CB -0.441 29.879 30.300 0.033 0.000 0.910 28 R HN 0.017 nan 8.270 nan 0.000 0.455 29 A N 2.150 125.001 122.820 0.051 0.000 1.933 29 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 29 A C 1.392 178.977 177.584 0.002 0.000 1.175 29 A CA 1.740 53.801 52.037 0.040 0.000 0.628 29 A CB -0.381 18.660 19.000 0.068 0.000 0.814 29 A HN 0.268 nan 8.150 nan 0.000 0.444 30 D N -0.601 119.791 120.400 -0.013 0.000 2.312 30 D HA -0.059 4.579 4.640 -0.004 0.000 0.211 30 D C 1.764 178.055 176.300 -0.014 0.000 0.964 30 D CA 0.824 54.803 54.000 -0.035 0.000 0.877 30 D CB -0.174 40.597 40.800 -0.048 0.000 0.924 30 D HN 0.654 nan 8.370 nan 0.000 0.515 31 E N 0.107 120.307 120.200 0.000 0.000 2.072 31 E HA -0.110 4.238 4.350 -0.004 0.000 0.190 31 E C 2.327 178.930 176.600 0.005 0.000 0.982 31 E CA 0.663 57.065 56.400 0.003 0.000 0.803 31 E CB 0.262 29.966 29.700 0.006 0.000 0.755 31 E HN 0.195 nan 8.360 nan 0.000 0.453 32 V N -0.345 119.576 119.914 0.012 0.000 2.307 32 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 32 V C 2.083 178.183 176.094 0.010 0.000 1.045 32 V CA 1.397 63.712 62.300 0.023 0.000 1.024 32 V CB -0.604 31.245 31.823 0.042 0.000 0.651 32 V HN 0.160 nan 8.190 nan 0.000 0.449 33 I N 0.687 121.250 120.570 -0.011 0.000 2.091 33 I HA -0.289 3.879 4.170 -0.004 0.000 0.239 33 I C 2.846 178.928 176.117 -0.059 0.000 1.061 33 I CA 2.589 63.859 61.300 -0.050 0.000 1.317 33 I CB -0.607 37.358 38.000 -0.057 0.000 1.031 33 I HN 0.464 nan 8.210 nan 0.000 0.401 34 E N 0.273 120.457 120.200 -0.027 0.000 2.065 34 E HA -0.317 4.031 4.350 -0.004 0.000 0.201 34 E C 2.291 178.904 176.600 0.022 0.000 1.016 34 E CA 2.060 58.457 56.400 -0.005 0.000 0.818 34 E CB -0.082 29.625 29.700 0.012 0.000 0.749 34 E HN 0.397 nan 8.360 nan 0.000 0.453 35 S N 0.181 115.891 115.700 0.018 0.000 2.338 35 S HA -0.152 4.316 4.470 -0.004 0.000 0.218 35 S C 1.774 176.402 174.600 0.046 0.000 1.032 35 S CA 1.422 59.642 58.200 0.033 0.000 0.999 35 S CB -0.328 62.882 63.200 0.016 0.000 0.905 35 S HN 0.290 nan 8.310 nan 0.000 0.439 36 N N 1.081 119.791 118.700 0.016 0.000 2.149 36 N HA -0.138 4.600 4.740 -0.004 0.000 0.188 36 N C 1.842 177.252 175.510 -0.166 0.000 1.019 36 N CA 1.350 54.393 53.050 -0.012 0.000 0.857 36 N CB -0.773 37.719 38.487 0.009 0.000 0.997 36 N HN 0.502 nan 8.380 nan 0.000 0.426 37 Q N 0.301 119.979 119.800 -0.204 0.000 2.045 37 Q HA -0.106 4.232 4.340 -0.004 0.000 0.206 37 Q C 1.834 177.720 176.000 -0.190 0.000 0.991 37 Q CA 1.444 57.062 55.803 -0.309 0.000 0.851 37 Q CB -0.629 27.948 28.738 -0.269 0.000 0.911 37 Q HN 0.321 nan 8.270 nan 0.000 0.418 38 F N 0.407 120.269 119.950 -0.147 0.000 2.134 38 F HA -0.117 4.407 4.527 -0.004 0.000 0.299 38 F C 2.401 178.178 175.800 -0.037 0.000 1.097 38 F CA 1.660 59.615 58.000 -0.075 0.000 1.264 38 F CB -0.212 38.763 39.000 -0.042 0.000 1.001 38 F HN 0.057 nan 8.300 nan 0.000 0.479 39 R N -0.260 120.376 120.500 0.227 0.000 2.083 39 R HA -0.156 4.181 4.340 -0.004 0.000 0.237 39 R C 2.091 178.470 176.300 0.130 0.000 1.137 39 R CA 1.852 58.066 56.100 0.190 0.000 0.951 39 R CB -0.621 29.780 30.300 0.168 0.000 0.851 39 R HN 0.210 nan 8.270 nan 0.000 0.434 40 V N 1.100 121.009 119.914 -0.008 0.000 2.626 40 V HA -0.200 3.918 4.120 -0.004 0.000 0.252 40 V C 2.100 178.250 176.094 0.093 0.000 1.067 40 V CA 1.071 63.352 62.300 -0.031 0.000 1.081 40 V CB -0.270 31.333 31.823 -0.367 0.000 0.686 40 V HN 0.284 nan 8.190 nan 0.000 0.468 41 L N -0.100 121.117 121.223 -0.011 0.000 2.072 41 L HA -0.042 4.295 4.340 -0.004 0.000 0.205 41 L C 2.521 179.457 176.870 0.110 0.000 1.079 41 L CA 1.761 56.601 54.840 -0.000 0.000 0.752 41 L CB -0.521 41.414 42.059 -0.206 0.000 0.906 41 L HN 0.220 nan 8.230 nan 0.000 0.436 42 E N -0.952 119.327 120.200 0.132 0.000 2.153 42 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 42 E C 2.293 179.039 176.600 0.244 0.000 0.988 42 E CA 1.253 57.769 56.400 0.193 0.000 0.811 42 E CB -0.280 29.569 29.700 0.249 0.000 0.746 42 E HN 0.474 nan 8.360 nan 0.000 0.466 43 S N -0.489 115.388 115.700 0.296 0.000 2.406 43 S HA -0.060 4.407 4.470 -0.004 0.000 0.228 43 S C 1.661 176.499 174.600 0.395 0.000 1.020 43 S CA 0.358 58.774 58.200 0.360 0.000 0.965 43 S CB -0.099 63.275 63.200 0.290 0.000 0.798 43 S HN 0.090 nan 8.310 nan 0.000 0.488 44 F N 1.801 121.833 119.950 0.137 0.000 2.128 44 F HA 0.178 4.704 4.527 -0.002 0.000 0.295 44 F C 2.604 178.433 175.800 0.049 0.000 1.100 44 F CA 1.064 59.110 58.000 0.077 0.000 1.260 44 F CB -1.154 37.867 39.000 0.035 0.000 1.009 44 F HN 0.304 nan 8.300 nan 0.000 0.476 45 G N -0.626 108.319 108.800 0.243 0.000 2.421 45 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.216 45 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.216 45 G C 1.767 176.725 174.900 0.096 0.000 1.171 45 G CA 0.842 46.015 45.100 0.122 0.000 0.775 45 G HN 0.250 nan 8.290 nan 0.000 0.543 46 K N -0.222 120.258 120.400 0.133 0.000 2.032 46 K HA -0.160 4.158 4.320 -0.004 0.000 0.209 46 K C 2.031 178.611 176.600 -0.034 0.000 1.048 46 K CA 1.398 57.719 56.287 0.056 0.000 0.927 46 K CB -0.178 32.370 32.500 0.079 0.000 0.712 46 K HN 0.431 nan 8.250 nan 0.000 0.441 47 H N 0.134 119.203 119.070 -0.001 0.000 2.539 47 H HA 0.186 4.739 4.556 -0.005 0.000 0.267 47 H C -0.273 174.991 175.328 -0.107 0.000 0.982 47 H CA 0.323 56.343 56.048 -0.047 0.000 1.146 47 H CB 0.293 30.009 29.762 -0.076 0.000 1.382 47 H HN 0.117 nan 8.280 nan 0.000 0.577 48 K N 0.803 121.204 120.400 0.001 0.000 3.156 48 K HA -0.155 4.163 4.320 -0.004 0.000 0.266 48 K C -0.249 176.241 176.600 -0.183 0.000 0.966 48 K CA 0.174 56.430 56.287 -0.051 0.000 0.719 48 K CB -1.129 31.359 32.500 -0.020 0.000 1.333 48 K HN 0.440 nan 8.250 nan 0.000 0.468 49 I N 0.570 120.938 120.570 -0.337 0.000 2.581 49 I HA 0.068 4.236 4.170 -0.004 0.000 0.285 49 I C 0.356 176.136 176.117 -0.561 0.000 1.129 49 I CA 0.744 61.567 61.300 -0.795 0.000 1.397 49 I CB 0.885 38.318 38.000 -0.945 0.000 1.399 49 I HN 0.262 nan 8.210 nan 0.000 0.537 50 S N 5.418 120.834 115.700 -0.474 0.000 2.745 50 S HA 0.295 4.763 4.470 -0.004 0.000 0.292 50 S C 1.181 175.500 174.600 -0.470 0.000 1.133 50 S CA -0.230 57.838 58.200 -0.221 0.000 0.998 50 S CB 1.354 64.540 63.200 -0.024 0.000 1.087 50 S HN 0.740 nan 8.310 nan 0.000 0.551 51 D N 1.315 121.444 120.400 -0.452 0.000 2.263 51 D HA -0.131 4.507 4.640 -0.004 0.000 0.208 51 D C 1.765 177.722 176.300 -0.572 0.000 0.971 51 D CA 1.347 54.933 54.000 -0.690 0.000 0.867 51 D CB -0.900 39.769 40.800 -0.218 0.000 0.929 51 D HN 0.523 nan 8.370 nan 0.000 0.492 52 S N -0.047 115.472 115.700 -0.302 0.000 2.537 52 S HA -0.176 4.292 4.470 -0.004 0.000 0.240 52 S C 1.260 175.671 174.600 -0.315 0.000 0.981 52 S CA 0.530 58.592 58.200 -0.230 0.000 0.948 52 S CB -0.736 62.355 63.200 -0.183 0.000 0.759 52 S HN 0.331 nan 8.310 nan 0.000 0.531 53 H N -0.333 118.441 119.070 -0.494 0.000 2.539 53 H HA 0.334 4.888 4.556 -0.004 0.000 0.267 53 H C 0.491 175.806 175.328 -0.022 0.000 0.982 53 H CA 0.325 56.172 56.048 -0.335 0.000 1.146 53 H CB -0.071 29.351 29.762 -0.567 0.000 1.382 53 H HN 0.453 nan 8.280 nan 0.000 0.577 54 F N 0.031 120.028 119.950 0.078 0.000 2.714 54 F HA 0.159 4.683 4.527 -0.004 0.000 0.294 54 F C 0.763 176.612 175.800 0.083 0.000 1.120 54 F CA -0.737 57.336 58.000 0.121 0.000 1.398 54 F CB -0.192 38.867 39.000 0.099 0.000 1.120 54 F HN -0.008 nan 8.300 nan 0.000 0.589 55 I N 4.547 125.220 120.570 0.172 0.000 2.845 55 I HA -0.042 4.126 4.170 -0.004 0.000 0.290 55 I C -2.088 174.060 176.117 0.053 0.000 1.202 55 I CA -1.177 60.179 61.300 0.093 0.000 1.406 55 I CB -0.598 37.411 38.000 0.016 0.000 1.383 55 I HN -0.179 nan 8.210 nan 0.000 0.549 56 P HA 0.090 nan 4.420 nan 0.000 0.271 56 P C 0.020 177.228 177.300 -0.153 0.000 1.233 56 P CA -0.127 62.882 63.100 -0.152 0.000 0.764 56 P CB 0.270 31.697 31.700 -0.455 0.000 0.825 57 T N 0.539 115.018 114.554 -0.124 0.000 2.899 57 T HA 0.579 4.927 4.350 -0.004 0.000 0.284 57 T C 0.429 175.036 174.700 -0.154 0.000 1.004 57 T CA -0.482 61.554 62.100 -0.106 0.000 1.043 57 T CB 0.587 69.422 68.868 -0.056 0.000 1.013 57 T HN 0.478 nan 8.240 nan 0.000 0.518 58 T N -1.839 112.636 114.554 -0.131 0.000 2.905 58 T HA 0.750 5.098 4.350 -0.004 0.000 0.283 58 T C 1.165 175.778 174.700 -0.145 0.000 1.031 58 T CA -0.122 61.893 62.100 -0.142 0.000 1.002 58 T CB 0.955 69.747 68.868 -0.126 0.000 1.200 58 T HN 1.629 nan 8.240 nan 0.000 0.560 59 G N 0.670 109.372 108.800 -0.164 0.000 2.665 59 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.326 59 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.326 59 G C 0.594 175.380 174.900 -0.190 0.000 1.231 59 G CA 1.059 46.008 45.100 -0.252 0.000 0.992 59 G HN 0.831 nan 8.290 nan 0.000 0.549 60 Y N 2.059 122.200 120.300 -0.264 0.000 2.314 60 Y HA 0.300 4.850 4.550 0.000 0.000 0.293 60 Y C 2.687 178.321 175.900 -0.445 0.000 1.129 60 Y CA 1.263 59.079 58.100 -0.472 0.000 1.201 60 Y CB -0.829 37.094 38.460 -0.894 0.000 0.999 60 Y HN 1.820 nan 8.280 nan 0.000 0.541 61 G N -0.216 108.496 108.800 -0.147 0.000 2.295 61 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.287 61 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.287 61 G C -0.593 174.319 174.900 0.020 0.000 1.055 61 G CA -0.206 44.855 45.100 -0.066 0.000 0.922 61 G HN 0.203 nan 8.290 nan 0.000 0.503 62 Y N 0.550 120.898 120.300 0.080 0.000 2.425 62 Y HA 0.329 4.882 4.550 0.005 0.000 0.331 62 Y C 1.391 177.305 175.900 0.025 0.000 1.157 62 Y CA -0.503 57.627 58.100 0.050 0.000 1.372 62 Y CB 0.639 39.138 38.460 0.064 0.000 1.253 62 Y HN 0.489 nan 8.280 nan 0.000 0.536 63 D N 0.271 120.783 120.400 0.186 0.000 2.835 63 D HA -0.210 4.428 4.640 -0.004 0.000 0.230 63 D C -0.710 175.621 176.300 0.053 0.000 1.130 63 D CA 0.526 54.578 54.000 0.087 0.000 0.738 63 D CB -1.090 39.752 40.800 0.070 0.000 1.090 63 D HN 0.568 nan 8.370 nan 0.000 0.433 64 D N 0.858 121.291 120.400 0.055 0.000 2.344 64 D HA 0.074 4.712 4.640 -0.004 0.000 0.253 64 D C 1.485 177.796 176.300 0.019 0.000 1.255 64 D CA -0.471 53.545 54.000 0.026 0.000 0.894 64 D CB 0.435 41.251 40.800 0.028 0.000 1.067 64 D HN -0.021 nan 8.370 nan 0.000 0.492 65 I N 3.724 124.281 120.570 -0.021 0.000 2.252 65 I HA -0.081 4.087 4.170 -0.004 0.000 0.245 65 I C 2.401 178.534 176.117 0.027 0.000 1.102 65 I CA 0.797 62.070 61.300 -0.045 0.000 1.385 65 I CB -1.479 36.411 38.000 -0.184 0.000 1.064 65 I HN 0.518 nan 8.210 nan 0.000 0.414 66 G N 0.847 109.670 108.800 0.037 0.000 2.476 66 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.218 66 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.218 66 G C 1.944 176.986 174.900 0.235 0.000 1.164 66 G CA 0.871 46.120 45.100 0.247 0.000 0.768 66 G HN 0.302 nan 8.290 nan 0.000 0.560 67 R N 0.438 121.002 120.500 0.106 0.000 2.057 67 R HA -0.068 4.270 4.340 -0.004 0.000 0.229 67 R C 2.252 178.565 176.300 0.022 0.000 1.136 67 R CA 1.762 57.885 56.100 0.037 0.000 0.952 67 R CB -0.425 29.884 30.300 0.015 0.000 0.848 67 R HN 0.236 nan 8.270 nan 0.000 0.430 68 D N -0.251 120.175 120.400 0.045 0.000 2.133 68 D HA -0.139 4.499 4.640 -0.004 0.000 0.195 68 D C 1.769 178.104 176.300 0.058 0.000 0.997 68 D CA 2.077 56.102 54.000 0.041 0.000 0.840 68 D CB -0.436 40.394 40.800 0.049 0.000 0.947 68 D HN 0.308 nan 8.370 nan 0.000 0.452 69 T N 0.547 115.173 114.554 0.119 0.000 2.857 69 T HA -0.072 4.275 4.350 -0.004 0.000 0.266 69 T C 1.838 176.561 174.700 0.038 0.000 1.048 69 T CA 0.295 62.483 62.100 0.147 0.000 1.139 69 T CB -0.292 68.751 68.868 0.293 0.000 0.874 69 T HN 0.023 nan 8.240 nan 0.000 0.455 70 L N 1.625 122.855 121.223 0.012 0.000 2.083 70 L HA -0.036 4.302 4.340 -0.004 0.000 0.209 70 L C 2.231 178.995 176.870 -0.178 0.000 1.083 70 L CA 1.692 56.391 54.840 -0.236 0.000 0.752 70 L CB -0.615 41.138 42.059 -0.510 0.000 0.899 70 L HN 0.263 nan 8.230 nan 0.000 0.433 71 E N -0.673 119.450 120.200 -0.128 0.000 2.072 71 E HA -0.221 4.127 4.350 -0.004 0.000 0.191 71 E C 2.105 178.677 176.600 -0.046 0.000 0.985 71 E CA 1.176 57.515 56.400 -0.102 0.000 0.801 71 E CB -0.139 29.519 29.700 -0.070 0.000 0.750 71 E HN 0.495 nan 8.360 nan 0.000 0.452 72 K N 0.634 121.017 120.400 -0.028 0.000 2.097 72 K HA -0.106 4.212 4.320 -0.004 0.000 0.206 72 K C 2.240 178.773 176.600 -0.111 0.000 1.049 72 K CA 0.995 57.291 56.287 0.014 0.000 0.933 72 K CB -0.075 32.503 32.500 0.130 0.000 0.717 72 K HN 0.002 nan 8.250 nan 0.000 0.442 73 V N 0.421 120.146 119.914 -0.315 0.000 2.307 73 V HA -0.248 3.869 4.120 -0.004 0.000 0.245 73 V C 1.922 177.928 176.094 -0.146 0.000 1.045 73 V CA 1.597 63.674 62.300 -0.373 0.000 1.024 73 V CB -0.574 31.051 31.823 -0.330 0.000 0.651 73 V HN 0.222 nan 8.190 nan 0.000 0.449 74 Y N 0.537 120.604 120.300 -0.390 0.000 2.256 74 Y HA -0.234 4.313 4.550 -0.004 0.000 0.288 74 Y C 2.391 178.093 175.900 -0.331 0.000 1.155 74 Y CA 1.557 59.289 58.100 -0.614 0.000 1.203 74 Y CB -0.384 37.637 38.460 -0.731 0.000 0.980 74 Y HN 0.218 nan 8.280 nan 0.000 0.530 75 A N -0.570 122.262 122.820 0.021 0.000 1.855 75 A HA -0.151 4.167 4.320 -0.004 0.000 0.213 75 A C 1.972 179.617 177.584 0.101 0.000 1.195 75 A CA 1.459 53.554 52.037 0.097 0.000 0.610 75 A CB -0.873 18.186 19.000 0.097 0.000 0.837 75 A HN 0.392 nan 8.150 nan 0.000 0.444 76 D N 0.022 120.485 120.400 0.106 0.000 2.149 76 D HA -0.161 4.477 4.640 -0.004 0.000 0.194 76 D C 1.783 178.188 176.300 0.175 0.000 1.001 76 D CA 1.922 56.019 54.000 0.161 0.000 0.849 76 D CB -0.131 40.811 40.800 0.235 0.000 0.939 76 D HN 0.176 nan 8.370 nan 0.000 0.449 77 V N -0.247 119.756 119.914 0.148 0.000 2.407 77 V HA -0.116 4.002 4.120 -0.004 0.000 0.245 77 V C 1.739 178.002 176.094 0.282 0.000 1.041 77 V CA 0.897 63.320 62.300 0.205 0.000 1.040 77 V CB -0.541 31.376 31.823 0.156 0.000 0.671 77 V HN 0.122 nan 8.190 nan 0.000 0.455 78 F N 1.165 121.127 119.950 0.020 0.000 2.731 78 F HA 0.431 4.956 4.527 -0.004 0.000 0.304 78 F C 1.808 177.389 175.800 -0.365 0.000 1.133 78 F CA -0.164 57.758 58.000 -0.131 0.000 1.380 78 F CB -0.915 38.055 39.000 -0.049 0.000 1.079 78 F HN 0.325 nan 8.300 nan 0.000 0.550 79 G N 0.783 109.417 108.800 -0.276 0.000 2.246 79 G HA2 0.008 3.966 3.960 -0.004 0.000 0.273 79 G HA3 0.008 3.966 3.960 -0.004 0.000 0.273 79 G C 0.228 175.057 174.900 -0.119 0.000 1.055 79 G CA 0.191 44.981 45.100 -0.517 0.000 0.851 79 G HN 0.732 nan 8.290 nan 0.000 0.500 80 A N -1.471 121.360 122.820 0.018 0.000 2.475 80 A HA 0.941 5.259 4.320 -0.004 0.000 0.281 80 A C 0.705 178.337 177.584 0.080 0.000 1.263 80 A CA 0.384 52.461 52.037 0.067 0.000 0.776 80 A CB 0.805 19.869 19.000 0.107 0.000 1.347 80 A HN 0.205 nan 8.150 nan 0.000 0.443 81 E N -0.613 119.632 120.200 0.075 0.000 2.094 81 E HA 0.368 4.715 4.350 -0.004 0.000 0.193 81 E C 0.583 177.222 176.600 0.065 0.000 0.950 81 E CA 0.769 57.207 56.400 0.064 0.000 0.842 81 E CB 0.207 29.930 29.700 0.039 0.000 0.816 81 E HN 0.723 nan 8.360 nan 0.000 0.465 82 A N 1.062 123.919 122.820 0.062 0.000 2.337 82 A HA 0.698 5.015 4.320 -0.004 0.000 0.329 82 A C -0.081 177.548 177.584 0.075 0.000 1.146 82 A CA -0.229 51.841 52.037 0.054 0.000 0.800 82 A CB 1.431 20.449 19.000 0.030 0.000 1.220 82 A HN 0.188 nan 8.150 nan 0.000 0.472 83 G N -0.261 108.574 108.800 0.059 0.000 2.453 83 G HA2 0.574 4.532 3.960 -0.004 0.000 0.323 83 G HA3 0.574 4.532 3.960 -0.004 0.000 0.323 83 G C -1.601 173.307 174.900 0.014 0.000 1.198 83 G CA -0.420 44.719 45.100 0.065 0.000 0.959 83 G HN 0.632 nan 8.290 nan 0.000 0.482 84 L N 1.962 123.193 121.223 0.013 0.000 2.454 84 L HA 0.470 4.808 4.340 -0.004 0.000 0.258 84 L C -0.463 176.359 176.870 -0.080 0.000 1.025 84 L CA -0.743 54.075 54.840 -0.038 0.000 0.901 84 L CB 1.627 43.670 42.059 -0.027 0.000 1.210 84 L HN 0.342 nan 8.230 nan 0.000 0.457 85 V N 6.385 126.186 119.914 -0.187 0.000 2.289 85 V HA 0.742 4.860 4.120 -0.004 0.000 0.272 85 V C -0.626 175.321 176.094 -0.244 0.000 1.026 85 V CA -0.202 61.910 62.300 -0.315 0.000 0.807 85 V CB 0.676 32.002 31.823 -0.829 0.000 1.044 85 V HN 0.811 nan 8.190 nan 0.000 0.443 86 R N 4.112 124.528 120.500 -0.141 0.000 2.710 86 R HA 0.649 4.987 4.340 -0.004 0.000 0.270 86 R C -2.754 173.520 176.300 -0.043 0.000 1.021 86 R CA -1.634 54.411 56.100 -0.091 0.000 0.889 86 R CB 1.070 31.331 30.300 -0.064 0.000 1.243 86 R HN 0.189 nan 8.270 nan 0.000 0.464 87 P HA -0.079 nan 4.420 nan 0.000 0.225 87 P C 0.742 178.065 177.300 0.038 0.000 1.148 87 P CA 0.796 63.903 63.100 0.012 0.000 0.779 87 P CB 0.238 31.945 31.700 0.013 0.000 0.780 88 Q N -0.706 119.113 119.800 0.033 0.000 2.376 88 Q HA -0.072 4.266 4.340 -0.004 0.000 0.211 88 Q C 0.459 176.545 176.000 0.143 0.000 0.986 88 Q CA 0.903 56.746 55.803 0.067 0.000 0.886 88 Q CB -0.686 28.077 28.738 0.042 0.000 0.927 88 Q HN 0.321 nan 8.270 nan 0.000 0.457 89 I N 0.812 121.445 120.570 0.105 0.000 2.330 89 I HA 0.110 4.278 4.170 -0.004 0.000 0.286 89 I C 0.954 177.196 176.117 0.208 0.000 1.025 89 I CA -0.379 61.020 61.300 0.165 0.000 1.197 89 I CB 1.122 39.099 38.000 -0.038 0.000 1.358 89 I HN 0.125 nan 8.210 nan 0.000 0.467 90 I N 3.223 123.995 120.570 0.337 0.000 2.830 90 I HA 0.001 4.169 4.170 -0.004 0.000 0.263 90 I C 0.889 177.074 176.117 0.113 0.000 1.230 90 I CA 0.565 61.950 61.300 0.141 0.000 1.480 90 I CB -0.136 37.886 38.000 0.038 0.000 1.095 90 I HN 0.650 nan 8.210 nan 0.000 0.455 91 S N -1.232 114.551 115.700 0.137 0.000 2.654 91 S HA 0.415 4.883 4.470 -0.004 0.000 0.267 91 S C 0.746 175.396 174.600 0.084 0.000 1.151 91 S CA -0.408 57.850 58.200 0.096 0.000 0.873 91 S CB 0.268 63.521 63.200 0.089 0.000 1.181 91 S HN 0.213 nan 8.310 nan 0.000 0.489 92 G N 1.043 109.876 108.800 0.056 0.000 2.553 92 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.218 92 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.218 92 G C 1.231 176.195 174.900 0.107 0.000 1.195 92 G CA 2.037 47.160 45.100 0.038 0.000 0.779 92 G HN 0.981 nan 8.290 nan 0.000 0.577 93 T N -0.613 114.039 114.554 0.164 0.000 2.833 93 T HA -0.098 4.250 4.350 -0.004 0.000 0.269 93 T C 1.941 176.762 174.700 0.201 0.000 1.054 93 T CA 1.335 63.557 62.100 0.205 0.000 1.135 93 T CB -0.354 68.630 68.868 0.193 0.000 0.869 93 T HN 0.564 nan 8.240 nan 0.000 0.466 94 H N 0.440 119.552 119.070 0.069 0.000 2.395 94 H HA 0.086 4.641 4.556 -0.003 0.000 0.299 94 H C 2.400 177.758 175.328 0.050 0.000 1.070 94 H CA 0.896 56.977 56.048 0.055 0.000 1.356 94 H CB 0.031 29.815 29.762 0.036 0.000 1.401 94 H HN 0.374 nan 8.280 nan 0.000 0.524 95 A N 0.798 123.605 122.820 -0.021 0.000 1.930 95 A HA -0.088 4.230 4.320 -0.004 0.000 0.217 95 A C 2.360 179.937 177.584 -0.012 0.000 1.175 95 A CA 1.115 53.095 52.037 -0.095 0.000 0.627 95 A CB -0.517 18.419 19.000 -0.108 0.000 0.815 95 A HN 0.405 nan 8.150 nan 0.000 0.443 96 I N -0.908 119.712 120.570 0.082 0.000 2.500 96 I HA -0.125 4.043 4.170 -0.004 0.000 0.252 96 I C 2.665 178.795 176.117 0.021 0.000 1.142 96 I CA 1.285 62.672 61.300 0.145 0.000 1.451 96 I CB 0.056 38.221 38.000 0.276 0.000 1.093 96 I HN 0.357 nan 8.210 nan 0.000 0.430 97 S N -0.409 115.349 115.700 0.096 0.000 2.436 97 S HA -0.104 4.364 4.470 -0.004 0.000 0.228 97 S C 1.970 176.698 174.600 0.215 0.000 1.014 97 S CA 1.586 59.907 58.200 0.203 0.000 0.950 97 S CB -0.183 63.208 63.200 0.318 0.000 0.784 97 S HN 0.391 nan 8.310 nan 0.000 0.504 98 T N 1.423 115.999 114.554 0.037 0.000 3.023 98 T HA 0.260 4.608 4.350 -0.004 0.000 0.266 98 T C 1.898 176.566 174.700 -0.052 0.000 1.093 98 T CA 0.874 62.955 62.100 -0.033 0.000 1.129 98 T CB -0.215 68.519 68.868 -0.223 0.000 0.899 98 T HN 0.470 nan 8.240 nan 0.000 0.491 99 A N 1.432 124.174 122.820 -0.130 0.000 1.861 99 A HA 0.184 4.502 4.320 -0.004 0.000 0.212 99 A C 2.174 179.569 177.584 -0.314 0.000 1.199 99 A CA 0.652 52.545 52.037 -0.240 0.000 0.613 99 A CB -0.697 18.047 19.000 -0.426 0.000 0.846 99 A HN 0.395 nan 8.150 nan 0.000 0.446 100 L N -1.616 119.373 121.223 -0.389 0.000 1.944 100 L HA -0.230 4.108 4.340 -0.004 0.000 0.218 100 L C 2.547 179.219 176.870 -0.330 0.000 1.075 100 L CA 1.875 56.502 54.840 -0.355 0.000 0.767 100 L CB -1.038 40.868 42.059 -0.255 0.000 0.890 100 L HN 0.352 nan 8.230 nan 0.000 0.434 101 F N 0.560 120.400 119.950 -0.183 0.000 2.202 101 F HA -0.134 4.390 4.527 -0.005 0.000 0.301 101 F C 2.512 178.188 175.800 -0.207 0.000 1.082 101 F CA 1.335 59.188 58.000 -0.245 0.000 1.313 101 F CB -1.222 37.671 39.000 -0.177 0.000 1.024 101 F HN 0.075 nan 8.300 nan 0.000 0.495 102 G N -0.311 108.495 108.800 0.011 0.000 2.462 102 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.220 102 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.220 102 G C 1.615 176.497 174.900 -0.029 0.000 1.121 102 G CA 1.087 46.182 45.100 -0.008 0.000 0.758 102 G HN 0.381 nan 8.290 nan 0.000 0.559 103 I N -0.404 120.110 120.570 -0.092 0.000 3.971 103 I HA 0.256 4.423 4.170 -0.004 0.000 0.303 103 I C 0.684 176.729 176.117 -0.119 0.000 1.233 103 I CA 0.012 61.257 61.300 -0.092 0.000 1.346 103 I CB 0.061 37.970 38.000 -0.152 0.000 1.273 103 I HN -0.014 nan 8.210 nan 0.000 0.448 104 L N 2.394 123.501 121.223 -0.194 0.000 2.436 104 L HA 0.247 4.585 4.340 -0.004 0.000 0.265 104 L C 0.116 176.868 176.870 -0.197 0.000 1.168 104 L CA 0.027 54.731 54.840 -0.227 0.000 0.815 104 L CB 0.263 42.083 42.059 -0.399 0.000 1.109 104 L HN 0.133 nan 8.230 nan 0.000 0.462 105 R N 1.172 121.585 120.500 -0.145 0.000 2.817 105 R HA 0.447 4.785 4.340 -0.004 0.000 0.268 105 R C -2.685 173.581 176.300 -0.057 0.000 1.027 105 R CA -2.522 53.518 56.100 -0.100 0.000 0.928 105 R CB 0.814 31.081 30.300 -0.054 0.000 1.228 105 R HN 0.184 nan 8.270 nan 0.000 0.469 106 P HA 0.067 nan 4.420 nan 0.000 0.260 106 P C 0.579 177.897 177.300 0.029 0.000 1.185 106 P CA 1.289 64.414 63.100 0.041 0.000 0.763 106 P CB 0.201 31.942 31.700 0.068 0.000 0.776 107 G N 2.363 111.185 108.800 0.038 0.000 2.316 107 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.203 107 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.203 107 G C -0.136 174.791 174.900 0.045 0.000 0.999 107 G CA -0.443 44.681 45.100 0.041 0.000 0.649 107 G HN 0.474 nan 8.290 nan 0.000 0.489 108 D N 1.181 121.595 120.400 0.024 0.000 2.294 108 D HA 0.617 5.255 4.640 -0.004 0.000 0.250 108 D C 0.088 176.418 176.300 0.050 0.000 1.058 108 D CA 0.045 54.058 54.000 0.021 0.000 0.950 108 D CB 1.366 42.153 40.800 -0.023 0.000 1.158 108 D HN 0.365 nan 8.370 nan 0.000 0.453 109 E N 0.187 120.424 120.200 0.061 0.000 2.199 109 E HA 0.394 4.742 4.350 -0.004 0.000 0.269 109 E C -0.770 175.892 176.600 0.104 0.000 0.899 109 E CA -0.866 55.597 56.400 0.105 0.000 0.772 109 E CB 2.013 31.763 29.700 0.083 0.000 1.155 109 E HN 0.155 nan 8.360 nan 0.000 0.408 110 L N 3.076 124.433 121.223 0.223 0.000 2.371 110 L HA 0.461 4.799 4.340 -0.004 0.000 0.272 110 L C -1.311 175.693 176.870 0.225 0.000 1.124 110 L CA -0.447 54.543 54.840 0.249 0.000 0.816 110 L CB 0.659 42.973 42.059 0.425 0.000 1.129 110 L HN 0.547 nan 8.230 nan 0.000 0.448 111 L N 5.627 126.930 121.223 0.134 0.000 2.427 111 L HA 0.400 4.738 4.340 -0.004 0.000 0.264 111 L C -1.576 175.347 176.870 0.088 0.000 0.989 111 L CA -0.093 54.786 54.840 0.066 0.000 0.865 111 L CB 0.834 42.883 42.059 -0.017 0.000 1.209 111 L HN 0.542 nan 8.230 nan 0.000 0.430 112 Y N 5.170 125.502 120.300 0.054 0.000 2.404 112 Y HA 0.285 4.833 4.550 -0.003 0.000 0.344 112 Y C 1.487 177.386 175.900 -0.001 0.000 0.995 112 Y CA 0.024 58.171 58.100 0.078 0.000 1.201 112 Y CB 1.044 39.608 38.460 0.173 0.000 1.151 112 Y HN 0.649 nan 8.280 nan 0.000 0.517 113 I N -0.725 119.877 120.570 0.052 0.000 3.793 113 I HA 0.047 4.215 4.170 -0.004 0.000 0.315 113 I C 1.437 177.527 176.117 -0.045 0.000 1.275 113 I CA 0.599 61.879 61.300 -0.034 0.000 1.214 113 I CB -0.121 37.814 38.000 -0.110 0.000 1.018 113 I HN 0.543 nan 8.210 nan 0.000 0.439 114 T N -1.476 113.127 114.554 0.082 0.000 3.129 114 T HA 0.543 4.891 4.350 -0.004 0.000 0.251 114 T C 1.004 175.817 174.700 0.188 0.000 1.117 114 T CA 0.298 62.492 62.100 0.157 0.000 1.034 114 T CB -0.146 68.906 68.868 0.307 0.000 0.968 114 T HN 0.756 nan 8.240 nan 0.000 0.526 115 G N 1.303 110.184 108.800 0.135 0.000 2.526 115 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.250 115 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.250 115 G C -1.093 173.862 174.900 0.090 0.000 1.289 115 G CA -0.977 44.178 45.100 0.091 0.000 0.947 115 G HN 0.382 nan 8.290 nan 0.000 0.517 116 K N 2.319 122.751 120.400 0.053 0.000 2.361 116 K HA 0.194 4.512 4.320 -0.004 0.000 0.283 116 K C -1.511 175.105 176.600 0.027 0.000 1.078 116 K CA -0.426 55.882 56.287 0.035 0.000 1.041 116 K CB 0.506 33.026 32.500 0.033 0.000 0.932 116 K HN 0.375 nan 8.250 nan 0.000 0.462 117 P HA -0.080 nan 4.420 nan 0.000 0.273 117 P C -0.507 176.796 177.300 0.005 0.000 1.250 117 P CA -0.264 62.797 63.100 -0.066 0.000 0.793 117 P CB 0.245 31.668 31.700 -0.462 0.000 1.011 118 Y N -1.043 119.214 120.300 -0.072 0.000 2.652 118 Y HA 0.027 4.574 4.550 -0.004 0.000 0.344 118 Y C 1.313 177.195 175.900 -0.029 0.000 1.254 118 Y CA -0.176 57.908 58.100 -0.026 0.000 1.480 118 Y CB -0.965 37.479 38.460 -0.026 0.000 1.345 118 Y HN 0.242 nan 8.280 nan 0.000 0.617 119 D N 1.670 122.063 120.400 -0.011 0.000 2.133 119 D HA -0.178 4.460 4.640 -0.004 0.000 0.195 119 D C 1.785 177.903 176.300 -0.303 0.000 0.997 119 D CA 2.479 56.408 54.000 -0.118 0.000 0.840 119 D CB -0.543 40.246 40.800 -0.017 0.000 0.947 119 D HN 0.864 nan 8.370 nan 0.000 0.452 120 T N 0.603 114.907 114.554 -0.417 0.000 3.052 120 T HA -0.071 4.277 4.350 -0.004 0.000 0.270 120 T C 1.945 176.342 174.700 -0.505 0.000 1.147 120 T CA 0.274 62.142 62.100 -0.386 0.000 1.089 120 T CB 0.089 68.837 68.868 -0.199 0.000 0.875 120 T HN 0.183 nan 8.240 nan 0.000 0.541 121 L N -0.010 120.791 121.223 -0.703 0.000 2.221 121 L HA 0.125 4.463 4.340 -0.004 0.000 0.202 121 L C 2.714 179.291 176.870 -0.488 0.000 1.074 121 L CA 0.735 55.238 54.840 -0.561 0.000 0.795 121 L CB -0.229 41.454 42.059 -0.627 0.000 0.960 121 L HN 0.204 nan 8.230 nan 0.000 0.458 122 E N 0.356 120.308 120.200 -0.413 0.000 2.164 122 E HA -0.359 3.988 4.350 -0.004 0.000 0.206 122 E C 1.815 178.238 176.600 -0.295 0.000 1.032 122 E CA 2.195 58.404 56.400 -0.320 0.000 0.832 122 E CB 0.081 29.664 29.700 -0.195 0.000 0.742 122 E HN 0.434 nan 8.360 nan 0.000 0.460 123 E N -0.461 119.596 120.200 -0.239 0.000 2.152 123 E HA -0.110 4.237 4.350 -0.004 0.000 0.192 123 E C 1.983 178.499 176.600 -0.141 0.000 0.983 123 E CA 0.728 57.035 56.400 -0.155 0.000 0.818 123 E CB 0.079 29.715 29.700 -0.106 0.000 0.758 123 E HN 0.330 nan 8.360 nan 0.000 0.467 124 I N 0.183 120.632 120.570 -0.202 0.000 2.439 124 I HA -0.182 3.986 4.170 -0.004 0.000 0.251 124 I C 1.998 177.871 176.117 -0.407 0.000 1.139 124 I CA 0.636 61.869 61.300 -0.112 0.000 1.438 124 I CB 0.113 38.066 38.000 -0.079 0.000 1.085 124 I HN 0.076 nan 8.210 nan 0.000 0.427 125 V N -1.648 117.767 119.914 -0.831 0.000 3.406 125 V HA 0.379 4.497 4.120 -0.004 0.000 0.263 125 V C 1.504 177.319 176.094 -0.466 0.000 1.172 125 V CA 0.404 61.958 62.300 -1.244 0.000 1.140 125 V CB -0.869 30.001 31.823 -1.590 0.000 0.784 125 V HN 0.525 nan 8.190 nan 0.000 0.467 126 G N 1.248 109.894 108.800 -0.258 0.000 2.198 126 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.257 126 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.257 126 G C 0.531 175.389 174.900 -0.070 0.000 1.042 126 G CA 0.696 45.741 45.100 -0.092 0.000 0.791 126 G HN 1.491 nan 8.290 nan 0.000 0.502 127 V N -3.257 116.591 119.914 -0.111 0.000 3.623 127 V HA 0.557 4.675 4.120 -0.004 0.000 0.271 127 V C 1.723 177.790 176.094 -0.045 0.000 1.248 127 V CA 1.630 63.909 62.300 -0.034 0.000 1.156 127 V CB -0.102 31.737 31.823 0.026 0.000 0.870 127 V HN 0.465 nan 8.190 nan 0.000 0.453 128 R N 1.132 121.591 120.500 -0.068 0.000 4.480 128 R HA 0.519 4.857 4.340 -0.004 0.000 0.131 128 R C 1.095 177.366 176.300 -0.048 0.000 1.015 128 R CA 0.881 56.943 56.100 -0.063 0.000 0.941 128 R CB 0.053 30.297 30.300 -0.093 0.000 1.426 128 R HN 0.427 nan 8.270 nan 0.000 0.435 129 G N 1.117 109.887 108.800 -0.050 0.000 2.379 129 G HA2 0.497 4.455 3.960 -0.004 0.000 0.327 129 G HA3 0.497 4.455 3.960 -0.004 0.000 0.327 129 G C -1.456 173.434 174.900 -0.017 0.000 1.145 129 G CA -0.368 44.714 45.100 -0.031 0.000 0.905 129 G HN 0.139 nan 8.290 nan 0.000 0.466 130 K N 0.789 121.183 120.400 -0.009 0.000 2.274 130 K HA 0.603 4.921 4.320 -0.004 0.000 0.262 130 K C 0.412 177.012 176.600 -0.001 0.000 0.961 130 K CA 0.136 56.422 56.287 -0.001 0.000 0.833 130 K CB 1.199 33.699 32.500 -0.001 0.000 1.102 130 K HN 1.380 nan 8.250 nan 0.000 0.436 131 G N 2.612 111.415 108.800 0.004 0.000 2.288 131 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.205 131 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.205 131 G C -0.183 174.715 174.900 -0.003 0.000 1.071 131 G CA -0.056 45.040 45.100 -0.006 0.000 0.788 131 G HN 1.155 nan 8.290 nan 0.000 0.491 132 V N -3.305 116.618 119.914 0.015 0.000 2.925 132 V HA 0.701 4.819 4.120 -0.004 0.000 0.361 132 V C 1.506 177.627 176.094 0.045 0.000 1.361 132 V CA 0.373 62.685 62.300 0.020 0.000 1.184 132 V CB 0.116 31.952 31.823 0.021 0.000 1.245 132 V HN 2.139 nan 8.190 nan 0.000 0.575 133 G N 1.548 110.369 108.800 0.036 0.000 2.225 133 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.267 133 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.267 133 G C 0.365 175.449 174.900 0.306 0.000 1.024 133 G CA 0.770 45.923 45.100 0.089 0.000 0.784 133 G HN 1.429 nan 8.290 nan 0.000 0.507 134 S N -1.169 114.697 115.700 0.277 0.000 2.617 134 S HA 0.599 5.067 4.470 -0.004 0.000 0.255 134 S C 1.257 176.219 174.600 0.604 0.000 1.318 134 S CA 0.119 58.575 58.200 0.428 0.000 0.978 134 S CB 0.460 63.770 63.200 0.184 0.000 0.961 134 S HN 0.183 nan 8.310 nan 0.000 0.582 135 F N 1.047 121.113 119.950 0.194 0.000 2.075 135 F HA 0.031 4.557 4.527 -0.002 0.000 0.297 135 F C 2.461 178.354 175.800 0.155 0.000 1.113 135 F CA 1.014 59.117 58.000 0.172 0.000 1.218 135 F CB -1.338 37.672 39.000 0.017 0.000 0.984 135 F HN 0.633 nan 8.300 nan 0.000 0.472 136 K N 0.266 120.841 120.400 0.291 0.000 2.081 136 K HA -0.308 4.010 4.320 -0.004 0.000 0.222 136 K C 1.827 178.484 176.600 0.095 0.000 1.055 136 K CA 2.424 58.804 56.287 0.155 0.000 0.954 136 K CB -0.576 31.981 32.500 0.095 0.000 0.732 136 K HN 0.375 nan 8.250 nan 0.000 0.458 137 E N -0.901 119.317 120.200 0.031 0.000 2.333 137 E HA -0.170 4.178 4.350 -0.004 0.000 0.198 137 E C 1.108 177.560 176.600 -0.247 0.000 1.007 137 E CA 0.925 57.235 56.400 -0.149 0.000 0.845 137 E CB 0.038 29.569 29.700 -0.281 0.000 0.766 137 E HN 0.423 nan 8.360 nan 0.000 0.507 138 Y N 0.016 120.366 120.300 0.083 0.000 2.467 138 Y HA 0.190 4.739 4.550 -0.002 0.000 0.250 138 Y C -0.149 175.768 175.900 0.028 0.000 1.155 138 Y CA -0.357 57.771 58.100 0.046 0.000 1.249 138 Y CB 0.008 38.494 38.460 0.043 0.000 1.146 138 Y HN -0.059 nan 8.280 nan 0.000 0.524 139 N N 0.919 119.711 118.700 0.153 0.000 2.726 139 N HA -0.195 4.543 4.740 -0.004 0.000 0.253 139 N C -1.336 174.241 175.510 0.111 0.000 1.059 139 N CA 0.258 53.377 53.050 0.116 0.000 0.701 139 N CB -1.399 37.139 38.487 0.085 0.000 0.899 139 N HN 0.218 nan 8.380 nan 0.000 0.548 140 I N 0.333 120.987 120.570 0.139 0.000 2.439 140 I HA 0.393 4.561 4.170 -0.004 0.000 0.285 140 I C 1.301 177.575 176.117 0.262 0.000 1.021 140 I CA -0.780 60.581 61.300 0.102 0.000 1.091 140 I CB 1.574 39.472 38.000 -0.170 0.000 1.242 140 I HN 0.181 nan 8.210 nan 0.000 0.439 141 G N 4.391 113.323 108.800 0.218 0.000 2.611 141 G HA2 0.307 4.265 3.960 -0.004 0.000 0.273 141 G HA3 0.307 4.265 3.960 -0.004 0.000 0.273 141 G C -1.534 173.585 174.900 0.366 0.000 1.305 141 G CA 0.181 45.427 45.100 0.244 0.000 1.010 141 G HN 0.575 nan 8.290 nan 0.000 0.509 142 Y N -0.356 120.009 120.300 0.108 0.000 2.457 142 Y HA 0.407 4.955 4.550 -0.004 0.000 0.322 142 Y C -1.476 174.445 175.900 0.035 0.000 1.218 142 Y CA -1.259 56.880 58.100 0.065 0.000 1.116 142 Y CB 1.075 39.518 38.460 -0.029 0.000 1.335 142 Y HN 0.562 nan 8.280 nan 0.000 0.452 143 N N 2.939 121.241 118.700 -0.663 0.000 2.329 143 N HA 0.795 5.533 4.740 -0.004 0.000 0.282 143 N C -1.724 173.367 175.510 -0.699 0.000 1.198 143 N CA -0.294 52.375 53.050 -0.635 0.000 0.790 143 N CB 2.339 40.683 38.487 -0.238 0.000 1.579 143 N HN 0.762 nan 8.380 nan 0.000 0.475 144 A N 1.548 124.089 122.820 -0.464 0.000 3.030 144 A HA 0.350 4.667 4.320 -0.004 0.000 0.335 144 A C -0.295 177.235 177.584 -0.090 0.000 1.089 144 A CA -0.521 51.394 52.037 -0.204 0.000 0.807 144 A CB -0.188 18.721 19.000 -0.151 0.000 1.099 144 A HN 0.340 nan 8.150 nan 0.000 0.474 145 V N 2.780 122.656 119.914 -0.063 0.000 2.506 145 V HA 0.020 4.138 4.120 -0.004 0.000 0.296 145 V C -1.846 174.227 176.094 -0.035 0.000 1.004 145 V CA -0.155 62.114 62.300 -0.050 0.000 1.150 145 V CB -0.268 31.522 31.823 -0.054 0.000 0.911 145 V HN 0.621 nan 8.190 nan 0.000 0.476 146 P HA 0.268 nan 4.420 nan 0.000 0.274 146 P C -0.141 177.141 177.300 -0.030 0.000 1.260 146 P CA -0.426 62.663 63.100 -0.018 0.000 0.793 146 P CB 0.602 32.292 31.700 -0.017 0.000 1.048 147 L N -0.206 121.012 121.223 -0.009 0.000 2.399 147 L HA 0.306 4.644 4.340 -0.004 0.000 0.265 147 L C 0.866 177.720 176.870 -0.028 0.000 1.089 147 L CA -0.647 54.184 54.840 -0.015 0.000 0.802 147 L CB 0.556 42.643 42.059 0.046 0.000 1.180 147 L HN 0.326 nan 8.230 nan 0.000 0.454 148 T N 0.252 114.779 114.554 -0.044 0.000 2.788 148 T HA -0.064 4.284 4.350 -0.004 0.000 0.333 148 T C 0.893 175.584 174.700 -0.014 0.000 1.090 148 T CA -0.131 61.951 62.100 -0.030 0.000 1.094 148 T CB 0.276 69.125 68.868 -0.031 0.000 0.999 148 T HN 0.529 nan 8.240 nan 0.000 0.549 149 E N 0.267 120.461 120.200 -0.011 0.000 2.533 149 E HA 0.101 4.449 4.350 -0.004 0.000 0.201 149 E C 1.611 178.204 176.600 -0.011 0.000 1.097 149 E CA 0.412 56.806 56.400 -0.010 0.000 0.887 149 E CB -0.227 29.469 29.700 -0.008 0.000 0.855 149 E HN 0.764 nan 8.360 nan 0.000 0.540 150 G N -1.506 107.288 108.800 -0.010 0.000 3.342 150 G HA2 0.362 4.320 3.960 -0.004 0.000 0.252 150 G HA3 0.362 4.320 3.960 -0.004 0.000 0.252 150 G C 1.020 175.912 174.900 -0.014 0.000 1.011 150 G CA -0.061 45.032 45.100 -0.011 0.000 0.869 150 G HN 0.323 nan 8.290 nan 0.000 0.514 151 G N -0.124 108.670 108.800 -0.010 0.000 2.225 151 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.254 151 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.254 151 G C 0.511 175.449 174.900 0.064 0.000 0.988 151 G CA 0.240 45.329 45.100 -0.019 0.000 0.625 151 G HN 0.312 nan 8.290 nan 0.000 0.527 152 L N 0.568 121.832 121.223 0.067 0.000 2.476 152 L HA 0.564 4.902 4.340 -0.004 0.000 0.264 152 L C 1.355 178.214 176.870 -0.019 0.000 1.224 152 L CA -0.245 54.646 54.840 0.084 0.000 0.821 152 L CB 0.835 42.903 42.059 0.015 0.000 1.101 152 L HN 0.125 nan 8.230 nan 0.000 0.488 153 V N 1.797 121.549 119.914 -0.271 0.000 2.546 153 V HA 0.118 4.236 4.120 -0.004 0.000 0.284 153 V C 0.229 175.946 176.094 -0.628 0.000 1.050 153 V CA -0.632 61.367 62.300 -0.502 0.000 0.981 153 V CB 1.346 32.675 31.823 -0.823 0.000 0.990 153 V HN 0.733 nan 8.190 nan 0.000 0.474 154 D N 5.544 125.720 120.400 -0.374 0.000 2.367 154 D HA 0.029 4.667 4.640 -0.004 0.000 0.255 154 D C 0.658 176.788 176.300 -0.284 0.000 1.300 154 D CA 0.277 54.127 54.000 -0.249 0.000 0.959 154 D CB 0.343 41.072 40.800 -0.119 0.000 1.064 154 D HN 0.564 nan 8.370 nan 0.000 0.509 155 F N 2.234 122.064 119.950 -0.201 0.000 2.186 155 F HA -0.073 4.451 4.527 -0.004 0.000 0.299 155 F C 2.222 177.963 175.800 -0.098 0.000 1.090 155 F CA 0.682 58.460 58.000 -0.370 0.000 1.307 155 F CB -0.096 38.639 39.000 -0.442 0.000 1.019 155 F HN 0.346 nan 8.300 nan 0.000 0.489 156 E N 0.223 120.526 120.200 0.173 0.000 2.038 156 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 156 E C 2.361 179.037 176.600 0.127 0.000 1.000 156 E CA 1.545 58.043 56.400 0.163 0.000 0.803 156 E CB -0.523 29.240 29.700 0.105 0.000 0.750 156 E HN 0.279 nan 8.360 nan 0.000 0.448 157 A N 0.309 123.166 122.820 0.060 0.000 2.067 157 A HA -0.112 4.206 4.320 -0.004 0.000 0.219 157 A C 2.362 179.973 177.584 0.045 0.000 1.158 157 A CA 0.978 53.038 52.037 0.038 0.000 0.661 157 A CB -0.431 18.569 19.000 -0.000 0.000 0.801 157 A HN 0.135 nan 8.150 nan 0.000 0.452 158 V N -0.234 119.710 119.914 0.050 0.000 2.270 158 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 158 V C 3.041 179.273 176.094 0.230 0.000 1.043 158 V CA 1.952 64.309 62.300 0.096 0.000 1.014 158 V CB -1.182 30.655 31.823 0.024 0.000 0.645 158 V HN 0.583 nan 8.190 nan 0.000 0.447 159 A N -0.250 122.789 122.820 0.365 0.000 2.019 159 A HA -0.043 4.275 4.320 -0.004 0.000 0.219 159 A C 2.327 179.997 177.584 0.143 0.000 1.164 159 A CA 1.907 54.114 52.037 0.285 0.000 0.644 159 A CB -0.583 18.599 19.000 0.303 0.000 0.805 159 A HN 0.572 nan 8.150 nan 0.000 0.449 160 A N -0.597 122.299 122.820 0.125 0.000 1.970 160 A HA 0.359 4.676 4.320 -0.004 0.000 0.216 160 A C 2.190 179.824 177.584 0.084 0.000 1.170 160 A CA 1.499 53.590 52.037 0.090 0.000 0.645 160 A CB -0.533 18.512 19.000 0.074 0.000 0.816 160 A HN 1.012 nan 8.150 nan 0.000 0.447 161 A N -0.865 121.992 122.820 0.062 0.000 2.275 161 A HA 0.471 4.789 4.320 -0.004 0.000 0.212 161 A C 0.551 178.098 177.584 -0.062 0.000 1.201 161 A CA -0.203 51.847 52.037 0.022 0.000 0.843 161 A CB -0.263 18.735 19.000 -0.003 0.000 0.873 161 A HN 0.395 nan 8.150 nan 0.000 0.492 162 I N 2.372 122.926 120.570 -0.026 0.000 2.315 162 I HA 0.323 4.491 4.170 -0.004 0.000 0.291 162 I C 0.473 176.564 176.117 -0.044 0.000 1.006 162 I CA -0.419 60.827 61.300 -0.091 0.000 1.265 162 I CB 0.556 38.550 38.000 -0.009 0.000 1.387 162 I HN 0.506 nan 8.210 nan 0.000 0.475 163 H N 2.265 121.349 119.070 0.023 0.000 3.038 163 H HA 0.250 4.804 4.556 -0.004 0.000 0.289 163 H C 0.724 176.061 175.328 0.015 0.000 1.510 163 H CA -0.479 55.579 56.048 0.016 0.000 1.227 163 H CB 0.938 30.709 29.762 0.016 0.000 1.880 163 H HN 0.430 nan 8.280 nan 0.000 0.594 164 S N -0.565 115.310 115.700 0.291 0.000 2.493 164 S HA -0.179 4.289 4.470 -0.004 0.000 0.243 164 S C 0.757 175.453 174.600 0.161 0.000 0.991 164 S CA 1.535 59.830 58.200 0.159 0.000 0.957 164 S CB -0.441 62.820 63.200 0.100 0.000 0.756 164 S HN 0.580 nan 8.310 nan 0.000 0.521 165 N N 0.594 119.468 118.700 0.291 0.000 2.187 165 N HA 0.187 4.925 4.740 -0.004 0.000 0.212 165 N C -0.899 174.642 175.510 0.051 0.000 1.152 165 N CA 0.110 53.270 53.050 0.184 0.000 0.872 165 N CB 0.738 39.386 38.487 0.269 0.000 1.025 165 N HN 0.293 nan 8.380 nan 0.000 0.514 166 T N 1.133 115.657 114.554 -0.050 0.000 2.729 166 T HA 0.178 4.525 4.350 -0.004 0.000 0.296 166 T C 0.405 175.085 174.700 -0.033 0.000 0.928 166 T CA 0.012 62.062 62.100 -0.083 0.000 1.045 166 T CB 1.419 70.196 68.868 -0.151 0.000 0.902 166 T HN 0.056 nan 8.240 nan 0.000 0.500 170 G N 6.940 115.534 108.800 -0.344 0.000 2.322 170 G HA2 0.744 4.701 3.960 -0.004 0.000 0.309 170 G HA3 0.744 4.701 3.960 -0.004 0.000 0.309 170 G C -0.676 173.801 174.900 -0.705 0.000 1.121 170 G CA -0.300 44.264 45.100 -0.894 0.000 0.886 170 G HN 0.432 nan 8.290 nan 0.000 0.447 171 I N 1.491 121.808 120.570 -0.422 0.000 2.410 171 I HA 0.241 4.409 4.170 -0.004 0.000 0.286 171 I C 0.028 176.151 176.117 0.010 0.000 1.009 171 I CA -0.534 60.671 61.300 -0.159 0.000 1.111 171 I CB 2.252 40.165 38.000 -0.145 0.000 1.262 171 I HN 0.362 nan 8.210 nan 0.000 0.443 172 Q N 6.270 126.228 119.800 0.264 0.000 2.349 172 Q HA 0.242 4.580 4.340 -0.004 0.000 0.254 172 Q C 1.012 177.139 176.000 0.212 0.000 0.980 172 Q CA -0.287 55.689 55.803 0.288 0.000 0.924 172 Q CB 1.236 30.206 28.738 0.385 0.000 1.209 172 Q HN 0.628 nan 8.270 nan 0.000 0.445 173 R N 2.357 122.930 120.500 0.121 0.000 2.062 173 R HA -0.020 4.317 4.340 -0.004 0.000 0.231 173 R C 0.558 176.901 176.300 0.073 0.000 1.136 173 R CA 1.013 57.183 56.100 0.118 0.000 0.948 173 R CB 0.058 30.386 30.300 0.047 0.000 0.845 173 R HN 0.472 nan 8.270 nan 0.000 0.430 174 S N -0.161 115.561 115.700 0.037 0.000 2.565 174 S HA 0.068 4.536 4.470 -0.004 0.000 0.276 174 S C 0.762 175.301 174.600 -0.102 0.000 1.326 174 S CA -0.540 57.634 58.200 -0.043 0.000 1.045 174 S CB 1.187 64.377 63.200 -0.017 0.000 0.918 174 S HN 0.448 nan 8.310 nan 0.000 0.505 175 K N 3.463 123.761 120.400 -0.169 0.000 2.288 175 K HA 0.162 4.480 4.320 -0.004 0.000 0.201 175 K C 1.420 177.904 176.600 -0.194 0.000 1.048 175 K CA 0.652 56.837 56.287 -0.171 0.000 0.956 175 K CB -0.870 31.531 32.500 -0.164 0.000 0.746 175 K HN 0.770 nan 8.250 nan 0.000 0.461 176 G N 1.769 110.372 108.800 -0.328 0.000 2.652 176 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.318 176 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.318 176 G C 0.322 174.875 174.900 -0.578 0.000 1.295 176 G CA 0.858 45.613 45.100 -0.574 0.000 0.999 176 G HN 0.388 nan 8.290 nan 0.000 0.548 177 Y N 1.869 122.011 120.300 -0.264 0.000 2.466 177 Y HA 0.604 5.152 4.550 -0.003 0.000 0.272 177 Y C 2.172 178.042 175.900 -0.050 0.000 1.169 177 Y CA 0.099 58.058 58.100 -0.234 0.000 1.285 177 Y CB -0.732 37.589 38.460 -0.232 0.000 1.078 177 Y HN 0.773 nan 8.280 nan 0.000 0.523 178 A N 0.124 122.973 122.820 0.048 0.000 2.507 178 A HA 0.083 4.401 4.320 -0.004 0.000 0.235 178 A C 1.279 178.882 177.584 0.032 0.000 1.070 178 A CA 0.736 52.796 52.037 0.038 0.000 0.768 178 A CB -0.021 18.981 19.000 0.004 0.000 1.011 178 A HN 0.257 nan 8.150 nan 0.000 0.502 179 T N 0.846 115.410 114.554 0.017 0.000 3.332 179 T HA 0.349 4.697 4.350 -0.004 0.000 0.246 179 T C 0.258 174.935 174.700 -0.039 0.000 0.943 179 T CA -0.205 61.894 62.100 -0.001 0.000 0.922 179 T CB -1.182 67.684 68.868 -0.004 0.000 1.086 179 T HN 0.787 nan 8.240 nan 0.000 0.590 180 R N -0.211 120.247 120.500 -0.070 0.000 2.807 180 R HA 0.794 5.132 4.340 -0.004 0.000 0.276 180 R C -3.318 172.856 176.300 -0.209 0.000 0.979 180 R CA -2.263 53.755 56.100 -0.137 0.000 0.928 180 R CB -0.210 29.999 30.300 -0.152 0.000 1.191 180 R HN -0.070 nan 8.270 nan 0.000 0.471 181 P HA 0.117 nan 4.420 nan 0.000 0.270 181 P C -0.663 176.358 177.300 -0.465 0.000 1.223 181 P CA -0.271 62.661 63.100 -0.280 0.000 0.785 181 P CB 0.679 32.240 31.700 -0.231 0.000 0.923 182 S N 1.111 116.615 115.700 -0.327 0.000 2.564 182 S HA 0.246 4.714 4.470 -0.004 0.000 0.278 182 S C -0.108 174.307 174.600 -0.309 0.000 1.333 182 S CA -0.092 57.917 58.200 -0.319 0.000 1.048 182 S CB -0.392 62.721 63.200 -0.144 0.000 0.900 182 S HN 0.175 nan 8.310 nan 0.000 0.505 183 F N 2.280 122.216 119.950 -0.023 0.000 2.438 183 F HA 0.249 4.774 4.527 -0.003 0.000 0.356 183 F C 1.653 177.444 175.800 -0.015 0.000 1.099 183 F CA -0.783 57.205 58.000 -0.021 0.000 1.185 183 F CB 0.201 39.186 39.000 -0.025 0.000 1.115 183 F HN 0.534 nan 8.300 nan 0.000 0.526 184 T N 0.879 115.534 114.554 0.169 0.000 2.813 184 T HA 0.155 4.503 4.350 -0.004 0.000 0.297 184 T C 1.514 176.268 174.700 0.090 0.000 1.036 184 T CA -0.789 61.367 62.100 0.094 0.000 1.044 184 T CB 0.741 69.648 68.868 0.065 0.000 0.993 184 T HN 0.356 nan 8.240 nan 0.000 0.535 185 I N 1.213 121.818 120.570 0.058 0.000 2.151 185 I HA -0.187 3.981 4.170 -0.004 0.000 0.243 185 I C 2.869 179.015 176.117 0.048 0.000 1.080 185 I CA 1.756 63.084 61.300 0.047 0.000 1.339 185 I CB -2.006 36.019 38.000 0.041 0.000 1.039 185 I HN 0.973 nan 8.210 nan 0.000 0.409 186 S N 0.717 116.446 115.700 0.048 0.000 2.392 186 S HA -0.321 4.147 4.470 -0.004 0.000 0.225 186 S C 2.005 176.638 174.600 0.055 0.000 1.041 186 S CA 2.191 60.419 58.200 0.046 0.000 1.100 186 S CB -0.383 62.843 63.200 0.043 0.000 1.029 186 S HN 0.549 nan 8.310 nan 0.000 0.424 187 Q N -0.068 119.778 119.800 0.076 0.000 2.234 187 Q HA -0.027 4.311 4.340 -0.004 0.000 0.206 187 Q C 2.163 178.180 176.000 0.028 0.000 0.980 187 Q CA 1.690 57.541 55.803 0.080 0.000 0.869 187 Q CB -0.293 28.535 28.738 0.150 0.000 0.912 187 Q HN 0.652 nan 8.270 nan 0.000 0.436 188 I N 0.218 120.805 120.570 0.028 0.000 2.761 188 I HA -0.176 3.991 4.170 -0.004 0.000 0.261 188 I C 2.252 178.376 176.117 0.011 0.000 1.198 188 I CA 0.687 61.984 61.300 -0.006 0.000 1.482 188 I CB -0.011 37.992 38.000 0.005 0.000 1.100 188 I HN 0.070 nan 8.210 nan 0.000 0.445 189 K N 1.249 121.667 120.400 0.030 0.000 2.296 189 K HA -0.087 4.230 4.320 -0.004 0.000 0.200 189 K C 1.044 177.669 176.600 0.042 0.000 1.048 189 K CA 0.422 56.731 56.287 0.036 0.000 0.966 189 K CB 0.243 32.765 32.500 0.037 0.000 0.754 189 K HN 0.290 nan 8.250 nan 0.000 0.466 193 A N 0.842 123.711 122.820 0.081 0.000 1.972 193 A HA 0.017 4.335 4.320 -0.004 0.000 0.219 193 A C 2.163 179.788 177.584 0.068 0.000 1.169 193 A CA 2.130 54.201 52.037 0.057 0.000 0.635 193 A CB -1.026 17.997 19.000 0.039 0.000 0.810 193 A HN 0.642 nan 8.150 nan 0.000 0.446 194 F N 0.990 120.917 119.950 -0.037 0.000 2.037 194 F HA -0.114 4.410 4.527 -0.004 0.000 0.291 194 F C 2.266 178.058 175.800 -0.013 0.000 1.137 194 F CA 2.142 60.110 58.000 -0.053 0.000 1.178 194 F CB -0.337 38.621 39.000 -0.070 0.000 0.995 194 F HN 0.087 nan 8.300 nan 0.000 0.472 195 V N -1.241 118.909 119.914 0.393 0.000 3.026 195 V HA -0.171 3.947 4.120 -0.004 0.000 0.265 195 V C 1.817 177.924 176.094 0.021 0.000 1.121 195 V CA 1.625 64.048 62.300 0.204 0.000 1.142 195 V CB -0.946 31.012 31.823 0.226 0.000 0.730 195 V HN 0.332 nan 8.190 nan 0.000 0.503 196 K N -0.258 120.146 120.400 0.006 0.000 2.323 196 K HA 0.111 4.429 4.320 -0.004 0.000 0.197 196 K C 2.067 178.634 176.600 -0.055 0.000 1.043 196 K CA 0.437 56.717 56.287 -0.012 0.000 0.997 196 K CB 0.047 32.556 32.500 0.015 0.000 0.807 196 K HN 0.481 nan 8.250 nan 0.000 0.497 197 E N 0.881 121.013 120.200 -0.113 0.000 2.204 197 E HA -0.091 4.257 4.350 -0.004 0.000 0.195 197 E C 1.951 178.459 176.600 -0.154 0.000 0.990 197 E CA 0.840 57.153 56.400 -0.145 0.000 0.821 197 E CB 0.045 29.618 29.700 -0.211 0.000 0.750 197 E HN 0.306 nan 8.360 nan 0.000 0.477 198 I N -0.077 120.383 120.570 -0.183 0.000 2.499 198 I HA -0.111 4.057 4.170 -0.004 0.000 0.243 198 I C 1.242 177.319 176.117 -0.068 0.000 1.085 198 I CA 0.615 61.831 61.300 -0.141 0.000 1.422 198 I CB 0.350 38.248 38.000 -0.170 0.000 1.165 198 I HN -0.187 nan 8.210 nan 0.000 0.440 199 K N 1.750 122.122 120.400 -0.047 0.000 2.877 199 K HA 0.259 4.577 4.320 -0.004 0.000 0.176 199 K C -2.014 174.583 176.600 -0.005 0.000 1.075 199 K CA -2.139 54.138 56.287 -0.017 0.000 0.939 199 K CB 0.467 32.962 32.500 -0.009 0.000 1.237 199 K HN -0.132 nan 8.250 nan 0.000 0.607 200 P HA -0.170 nan 4.420 nan 0.000 0.224 200 P C 0.124 177.441 177.300 0.028 0.000 1.142 200 P CA 1.032 64.139 63.100 0.010 0.000 0.778 200 P CB 0.483 32.187 31.700 0.006 0.000 0.764 201 D N 0.066 120.481 120.400 0.024 0.000 2.137 201 D HA -0.055 4.582 4.640 -0.004 0.000 0.202 201 D C 0.565 176.887 176.300 0.038 0.000 0.970 201 D CA 0.343 54.364 54.000 0.036 0.000 0.837 201 D CB -0.535 40.282 40.800 0.028 0.000 0.981 201 D HN 0.005 nan 8.370 nan 0.000 0.475 202 V N 0.660 120.583 119.914 0.015 0.000 2.720 202 V HA 0.034 4.152 4.120 -0.004 0.000 0.307 202 V C 0.720 176.803 176.094 -0.017 0.000 1.071 202 V CA -0.873 61.422 62.300 -0.008 0.000 1.199 202 V CB 0.539 32.354 31.823 -0.015 0.000 0.900 202 V HN -0.026 nan 8.190 nan 0.000 0.494 203 V N 5.991 125.848 119.914 -0.095 0.000 2.461 203 V HA 0.489 4.606 4.120 -0.004 0.000 0.275 203 V C 0.215 176.227 176.094 -0.136 0.000 1.047 203 V CA -0.112 62.057 62.300 -0.218 0.000 0.955 203 V CB 1.238 32.669 31.823 -0.653 0.000 0.988 203 V HN 0.824 nan 8.190 nan 0.000 0.471 204 V N 8.201 128.074 119.914 -0.068 0.000 2.461 204 V HA 0.402 4.520 4.120 -0.004 0.000 0.275 204 V C -0.136 175.968 176.094 0.017 0.000 1.047 204 V CA -0.221 62.065 62.300 -0.025 0.000 0.955 204 V CB 0.921 32.739 31.823 -0.007 0.000 0.988 204 V HN 0.855 nan 8.190 nan 0.000 0.471 205 F N 5.614 125.472 119.950 -0.153 0.000 2.520 205 F HA 0.769 5.293 4.527 -0.004 0.000 0.322 205 F C -0.655 175.065 175.800 -0.134 0.000 1.103 205 F CA -0.641 57.278 58.000 -0.135 0.000 0.926 205 F CB 1.806 40.718 39.000 -0.146 0.000 1.154 205 F HN 0.245 nan 8.300 nan 0.000 0.453 206 V N 5.037 124.404 119.914 -0.911 0.000 2.443 206 V HA 0.203 4.321 4.120 -0.004 0.000 0.293 206 V C -0.900 174.647 176.094 -0.911 0.000 1.021 206 V CA -0.841 61.036 62.300 -0.705 0.000 0.848 206 V CB 1.406 33.031 31.823 -0.330 0.000 0.998 206 V HN 0.695 nan 8.190 nan 0.000 0.424 207 D N 3.798 123.831 120.400 -0.612 0.000 2.342 207 D HA 0.047 4.685 4.640 -0.004 0.000 0.260 207 D C 0.753 176.962 176.300 -0.152 0.000 1.278 207 D CA 0.422 54.257 54.000 -0.275 0.000 0.910 207 D CB 0.745 41.597 40.800 0.087 0.000 1.079 207 D HN 0.504 nan 8.370 nan 0.000 0.496 208 N N 2.445 121.049 118.700 -0.161 0.000 2.280 208 N HA -0.007 4.730 4.740 -0.004 0.000 0.192 208 N C -0.418 175.080 175.510 -0.021 0.000 1.109 208 N CA -0.279 52.714 53.050 -0.094 0.000 0.855 208 N CB -0.036 38.379 38.487 -0.119 0.000 0.974 208 N HN 0.360 nan 8.380 nan 0.000 0.482 209 C N 1.448 120.732 119.300 -0.026 0.000 2.419 209 C HA -0.092 4.366 4.460 -0.004 0.000 0.398 209 C C 0.504 175.543 174.990 0.081 0.000 1.498 209 C CA 0.432 59.412 59.018 -0.062 0.000 1.494 209 C CB -2.276 25.366 27.740 -0.164 0.000 2.485 209 C HN 0.692 nan 8.230 nan 0.000 0.608 210 Y N 0.093 120.403 120.300 0.018 0.000 4.936 210 Y HA -0.238 4.310 4.550 -0.003 0.000 0.266 210 Y C 1.679 177.587 175.900 0.013 0.000 0.909 210 Y CA 1.183 59.294 58.100 0.018 0.000 1.828 210 Y CB -1.795 36.653 38.460 -0.021 0.000 1.283 210 Y HN 0.801 nan 8.280 nan 0.000 0.511 211 G N -0.472 108.401 108.800 0.122 0.000 2.576 211 G HA2 0.115 4.072 3.960 -0.004 0.000 0.210 211 G HA3 0.115 4.072 3.960 -0.004 0.000 0.210 211 G C 0.254 175.155 174.900 0.002 0.000 1.143 211 G CA 0.126 45.255 45.100 0.048 0.000 0.819 211 G HN 0.333 nan 8.290 nan 0.000 0.534 212 E N 0.037 120.205 120.200 -0.052 0.000 2.608 212 E HA 0.211 4.559 4.350 -0.004 0.000 0.259 212 E C 0.029 176.624 176.600 -0.009 0.000 0.951 212 E CA -0.006 56.269 56.400 -0.209 0.000 0.945 212 E CB -0.085 29.503 29.700 -0.186 0.000 0.916 212 E HN 0.229 nan 8.360 nan 0.000 0.477 213 F N 0.176 120.167 119.950 0.067 0.000 2.914 213 F HA -0.257 4.268 4.527 -0.004 0.000 0.304 213 F C 0.907 176.727 175.800 0.033 0.000 0.712 213 F CA 0.833 58.861 58.000 0.048 0.000 1.211 213 F CB -1.961 37.052 39.000 0.022 0.000 1.515 213 F HN 0.593 nan 8.300 nan 0.000 0.350 214 I N -2.358 118.315 120.570 0.172 0.000 3.854 214 I HA 0.295 4.463 4.170 -0.004 0.000 0.312 214 I C 1.089 177.259 176.117 0.089 0.000 1.273 214 I CA 0.874 62.248 61.300 0.122 0.000 1.298 214 I CB 0.151 38.215 38.000 0.106 0.000 1.071 214 I HN 0.104 nan 8.210 nan 0.000 0.428 215 E N 0.409 120.658 120.200 0.081 0.000 2.819 215 E HA 0.272 4.620 4.350 -0.004 0.000 0.241 215 E C 0.023 176.679 176.600 0.093 0.000 0.987 215 E CA -0.415 56.026 56.400 0.069 0.000 1.024 215 E CB 0.920 30.648 29.700 0.048 0.000 1.448 215 E HN 0.166 nan 8.360 nan 0.000 0.484 216 E N -0.488 119.755 120.200 0.072 0.000 2.447 216 E HA 0.058 4.405 4.350 -0.004 0.000 0.204 216 E C -0.509 176.139 176.600 0.080 0.000 0.977 216 E CA 0.209 56.655 56.400 0.077 0.000 0.950 216 E CB 0.779 30.498 29.700 0.033 0.000 0.975 216 E HN 0.196 nan 8.360 nan 0.000 0.496 217 Q N 0.698 120.547 119.800 0.082 0.000 2.356 217 Q HA 0.241 4.579 4.340 -0.004 0.000 0.270 217 Q C -1.061 175.060 176.000 0.202 0.000 1.058 217 Q CA -0.781 55.131 55.803 0.182 0.000 0.802 217 Q CB 2.085 30.853 28.738 0.051 0.000 1.303 217 Q HN -0.042 nan 8.270 nan 0.000 0.444 218 E N 1.994 122.354 120.200 0.267 0.000 2.318 218 E HA 0.123 4.471 4.350 -0.004 0.000 0.265 218 E C -1.759 174.835 176.600 -0.010 0.000 1.069 218 E CA -2.234 54.139 56.400 -0.045 0.000 0.893 218 E CB 0.401 29.906 29.700 -0.326 0.000 1.076 218 E HN 0.316 nan 8.360 nan 0.000 0.414 219 P HA -0.150 nan 4.420 nan 0.000 0.217 219 P C 1.033 178.326 177.300 -0.013 0.000 1.148 219 P CA 1.163 64.240 63.100 -0.039 0.000 0.834 219 P CB 0.192 31.837 31.700 -0.092 0.000 0.783 220 C N -2.341 116.929 119.300 -0.050 0.000 2.422 220 C HA -0.142 4.315 4.460 -0.004 0.000 0.279 220 C C 2.467 177.462 174.990 0.008 0.000 1.305 220 C CA 0.824 59.827 59.018 -0.025 0.000 1.757 220 C CB -2.070 25.651 27.740 -0.031 0.000 1.962 220 C HN 0.365 nan 8.230 nan 0.000 0.499 221 H N -0.017 119.086 119.070 0.056 0.000 2.357 221 H HA -0.134 4.421 4.556 -0.003 0.000 0.296 221 H C 1.406 176.760 175.328 0.042 0.000 1.108 221 H CA 1.846 57.928 56.048 0.056 0.000 1.273 221 H CB 0.038 29.832 29.762 0.053 0.000 1.367 221 H HN 0.484 nan 8.280 nan 0.000 0.498 222 V N -2.568 117.438 119.914 0.153 0.000 2.852 222 V HA 0.623 4.741 4.120 -0.004 0.000 0.359 222 V C 1.048 177.180 176.094 0.064 0.000 1.244 222 V CA 0.325 62.682 62.300 0.096 0.000 1.371 222 V CB 0.163 32.032 31.823 0.076 0.000 1.491 222 V HN 0.613 nan 8.190 nan 0.000 0.603 223 G N 0.494 109.333 108.800 0.066 0.000 2.697 223 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.200 223 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.200 223 G C 0.718 175.651 174.900 0.055 0.000 1.106 223 G CA -0.038 45.095 45.100 0.056 0.000 0.748 223 G HN 1.778 nan 8.290 nan 0.000 0.503 224 A N 1.035 123.876 122.820 0.036 0.000 2.565 224 A HA 0.430 4.748 4.320 -0.004 0.000 0.237 224 A C 1.063 178.693 177.584 0.077 0.000 1.053 224 A CA 1.354 53.406 52.037 0.026 0.000 0.755 224 A CB 0.105 19.091 19.000 -0.023 0.000 0.980 224 A HN 0.396 nan 8.150 nan 0.000 0.506 225 D N 0.486 120.952 120.400 0.111 0.000 2.346 225 D HA 0.233 4.871 4.640 -0.004 0.000 0.206 225 D C 0.144 176.606 176.300 0.269 0.000 1.001 225 D CA 0.638 54.783 54.000 0.242 0.000 0.871 225 D CB 0.281 41.302 40.800 0.368 0.000 0.943 225 D HN 0.361 nan 8.370 nan 0.000 0.518 229 G N -1.105 107.108 108.800 -0.979 0.000 2.325 229 G HA2 0.652 4.609 3.960 -0.004 0.000 0.295 229 G HA3 0.652 4.609 3.960 -0.004 0.000 0.295 229 G C -0.738 173.942 174.900 -0.366 0.000 1.274 229 G CA 0.578 45.321 45.100 -0.596 0.000 0.857 229 G HN 2.047 nan 8.290 nan 0.000 0.499 230 S N -1.119 114.572 115.700 -0.015 0.000 2.501 230 S HA 0.596 5.064 4.470 -0.004 0.000 0.301 230 S C 1.027 175.754 174.600 0.210 0.000 1.096 230 S CA -0.723 57.518 58.200 0.069 0.000 1.063 230 S CB 1.394 64.590 63.200 -0.007 0.000 1.042 230 S HN 0.587 nan 8.310 nan 0.000 0.494 231 L N 4.007 125.343 121.223 0.189 0.000 2.341 231 L HA 0.192 4.530 4.340 -0.004 0.000 0.214 231 L C 1.857 178.821 176.870 0.156 0.000 1.115 231 L CA 0.648 55.611 54.840 0.204 0.000 0.820 231 L CB -0.315 41.824 42.059 0.134 0.000 0.944 231 L HN 0.832 nan 8.230 nan 0.000 0.452 232 I N -3.037 117.598 120.570 0.108 0.000 3.680 232 I HA 0.039 4.207 4.170 -0.004 0.000 0.306 232 I C 0.863 177.026 176.117 0.077 0.000 1.260 232 I CA 0.211 61.567 61.300 0.093 0.000 1.201 232 I CB -0.238 37.807 38.000 0.076 0.000 1.009 232 I HN 0.090 nan 8.210 nan 0.000 0.467 233 K N 0.580 121.021 120.400 0.068 0.000 2.096 233 K HA 0.425 4.742 4.320 -0.004 0.000 0.263 233 K C 0.569 177.248 176.600 0.133 0.000 1.013 233 K CA -0.607 55.706 56.287 0.043 0.000 1.218 233 K CB -0.085 32.335 32.500 -0.134 0.000 1.961 233 K HN -0.154 nan 8.250 nan 0.000 0.851 234 N N 1.875 120.656 118.700 0.135 0.000 2.103 234 N HA -0.213 4.525 4.740 -0.004 0.000 0.200 234 N C -1.328 174.370 175.510 0.313 0.000 1.016 234 N CA 2.425 55.607 53.050 0.219 0.000 0.890 234 N CB -1.449 37.168 38.487 0.217 0.000 1.075 234 N HN 0.412 nan 8.380 nan 0.000 0.506 235 P HA -0.057 nan 4.420 nan 0.000 0.220 235 P C 1.131 178.724 177.300 0.490 0.000 1.148 235 P CA 1.579 65.016 63.100 0.561 0.000 0.803 235 P CB -0.267 31.801 31.700 0.612 0.000 0.782 236 G N -0.779 108.224 108.800 0.338 0.000 2.813 236 G HA2 0.160 4.118 3.960 -0.004 0.000 0.209 236 G HA3 0.160 4.118 3.960 -0.004 0.000 0.209 236 G C 1.297 176.323 174.900 0.209 0.000 1.150 236 G CA 0.505 45.762 45.100 0.262 0.000 0.785 236 G HN 0.429 nan 8.290 nan 0.000 0.535 237 G N -0.855 108.067 108.800 0.202 0.000 2.189 237 G HA2 0.117 4.075 3.960 -0.004 0.000 0.267 237 G HA3 0.117 4.075 3.960 -0.004 0.000 0.267 237 G C 1.325 176.293 174.900 0.112 0.000 0.975 237 G CA 1.084 46.270 45.100 0.144 0.000 0.644 237 G HN 1.890 nan 8.290 nan 0.000 0.537 238 G N -1.189 107.682 108.800 0.117 0.000 2.176 238 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.253 238 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.253 238 G C 1.090 176.023 174.900 0.055 0.000 0.979 238 G CA 0.906 46.061 45.100 0.091 0.000 0.641 238 G HN 1.061 nan 8.290 nan 0.000 0.530 239 I N 0.087 120.697 120.570 0.066 0.000 3.039 239 I HA 0.160 4.328 4.170 -0.004 0.000 0.270 239 I C 1.756 177.905 176.117 0.053 0.000 1.150 239 I CA 0.832 62.156 61.300 0.040 0.000 1.448 239 I CB 0.375 38.404 38.000 0.049 0.000 1.197 239 I HN 0.246 nan 8.210 nan 0.000 0.450 240 V N 0.839 120.802 119.914 0.080 0.000 2.686 240 V HA 0.133 4.251 4.120 -0.004 0.000 0.295 240 V C 0.660 176.798 176.094 0.074 0.000 1.055 240 V CA -0.196 62.149 62.300 0.075 0.000 1.050 240 V CB 1.131 33.006 31.823 0.087 0.000 0.984 240 V HN 0.269 nan 8.190 nan 0.000 0.482 241 K N 3.361 123.799 120.400 0.064 0.000 2.374 241 K HA 0.313 4.631 4.320 -0.004 0.000 0.196 241 K C 0.351 176.989 176.600 0.063 0.000 1.023 241 K CA 0.492 56.818 56.287 0.066 0.000 1.103 241 K CB 0.505 33.041 32.500 0.059 0.000 0.848 241 K HN 0.869 nan 8.250 nan 0.000 0.528 242 T N -0.971 113.620 114.554 0.061 0.000 2.717 242 T HA 0.458 4.806 4.350 -0.004 0.000 0.315 242 T C -1.649 173.084 174.700 0.055 0.000 1.746 242 T CA 0.197 62.333 62.100 0.058 0.000 1.001 242 T CB 1.420 70.319 68.868 0.053 0.000 1.673 242 T HN 0.416 nan 8.240 nan 0.000 0.498 243 G N -0.439 108.396 108.800 0.058 0.000 2.440 243 G HA2 0.479 4.437 3.960 -0.004 0.000 0.684 243 G HA3 0.479 4.437 3.960 -0.004 0.000 0.684 243 G C -0.271 174.665 174.900 0.060 0.000 1.309 243 G CA -0.031 45.099 45.100 0.050 0.000 0.931 243 G HN 1.510 nan 8.290 nan 0.000 0.612 244 G N -1.279 107.547 108.800 0.043 0.000 2.949 244 G HA2 1.059 5.016 3.960 -0.004 0.000 0.285 244 G HA3 1.059 5.016 3.960 -0.004 0.000 0.285 244 G C -1.097 173.827 174.900 0.040 0.000 1.395 244 G CA 0.046 45.171 45.100 0.041 0.000 0.901 244 G HN 2.104 nan 8.290 nan 0.000 0.519 245 Y N -1.484 118.788 120.300 -0.047 0.000 2.470 245 Y HA 0.801 5.348 4.550 -0.005 0.000 0.341 245 Y C -1.189 174.721 175.900 0.016 0.000 1.021 245 Y CA -1.686 56.365 58.100 -0.081 0.000 1.025 245 Y CB 1.575 39.954 38.460 -0.135 0.000 1.266 245 Y HN 0.417 nan 8.280 nan 0.000 0.448 246 I N 5.372 125.980 120.570 0.064 0.000 2.439 246 I HA 0.508 4.676 4.170 -0.004 0.000 0.283 246 I C -1.268 174.966 176.117 0.196 0.000 1.023 246 I CA -1.134 60.219 61.300 0.089 0.000 1.100 246 I CB 1.953 39.979 38.000 0.043 0.000 1.238 246 I HN 0.637 nan 8.210 nan 0.000 0.445 247 V N 6.310 126.398 119.914 0.289 0.000 2.483 247 V HA 0.980 5.098 4.120 -0.004 0.000 0.297 247 V C -0.229 175.992 176.094 0.211 0.000 1.027 247 V CA 0.236 62.692 62.300 0.260 0.000 0.855 247 V CB 1.355 33.391 31.823 0.355 0.000 0.995 247 V HN 0.892 nan 8.190 nan 0.000 0.424 248 G N 5.059 113.965 108.800 0.177 0.000 2.706 248 G HA2 0.381 4.339 3.960 -0.004 0.000 0.307 248 G HA3 0.381 4.339 3.960 -0.004 0.000 0.307 248 G C -1.203 173.791 174.900 0.157 0.000 1.307 248 G CA -1.050 44.161 45.100 0.186 0.000 0.790 248 G HN 0.726 nan 8.290 nan 0.000 0.503 249 K N -0.041 120.467 120.400 0.180 0.000 2.440 249 K HA 0.036 4.354 4.320 -0.004 0.000 0.270 249 K C 1.139 177.712 176.600 -0.045 0.000 0.980 249 K CA 0.323 56.633 56.287 0.038 0.000 0.953 249 K CB 1.313 33.786 32.500 -0.044 0.000 0.925 249 K HN 0.650 nan 8.250 nan 0.000 0.497 250 E N 2.094 122.249 120.200 -0.074 0.000 2.160 250 E HA -0.261 4.087 4.350 -0.004 0.000 0.195 250 E C 1.922 178.474 176.600 -0.081 0.000 0.991 250 E CA 1.776 58.145 56.400 -0.052 0.000 0.810 250 E CB 0.162 29.836 29.700 -0.044 0.000 0.742 250 E HN 0.578 nan 8.360 nan 0.000 0.466 251 Q N -0.776 118.910 119.800 -0.189 0.000 2.137 251 Q HA -0.168 4.170 4.340 -0.004 0.000 0.198 251 Q C 1.527 177.487 176.000 -0.066 0.000 0.960 251 Q CA 1.125 56.824 55.803 -0.172 0.000 0.847 251 Q CB -0.538 28.034 28.738 -0.277 0.000 0.915 251 Q HN 0.406 nan 8.270 nan 0.000 0.448 252 Y N 1.334 121.650 120.300 0.026 0.000 2.314 252 Y HA -0.044 4.507 4.550 0.001 0.000 0.293 252 Y C 2.609 178.519 175.900 0.016 0.000 1.129 252 Y CA 0.272 58.387 58.100 0.026 0.000 1.201 252 Y CB -0.611 37.873 38.460 0.041 0.000 0.999 252 Y HN -0.080 nan 8.280 nan 0.000 0.541 253 V N 0.189 120.189 119.914 0.143 0.000 2.358 253 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 253 V C 2.146 178.238 176.094 -0.004 0.000 1.047 253 V CA 1.770 64.112 62.300 0.070 0.000 1.035 253 V CB -0.441 31.414 31.823 0.053 0.000 0.658 253 V HN 0.309 nan 8.190 nan 0.000 0.452 254 E N 0.913 121.095 120.200 -0.030 0.000 2.153 254 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 254 E C 2.359 178.912 176.600 -0.079 0.000 0.988 254 E CA 1.443 57.771 56.400 -0.120 0.000 0.811 254 E CB -0.611 29.041 29.700 -0.079 0.000 0.746 254 E HN 0.577 nan 8.360 nan 0.000 0.466 255 A N 1.090 123.942 122.820 0.052 0.000 1.908 255 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 255 A C 2.464 180.088 177.584 0.066 0.000 1.181 255 A CA 1.575 53.678 52.037 0.111 0.000 0.627 255 A CB -0.810 18.283 19.000 0.155 0.000 0.818 255 A HN 0.381 nan 8.150 nan 0.000 0.445 256 C N -1.047 118.268 119.300 0.026 0.000 2.562 256 C HA 0.402 4.860 4.460 -0.004 0.000 0.266 256 C C 2.974 177.939 174.990 -0.041 0.000 1.382 256 C CA -0.034 58.982 59.018 -0.004 0.000 1.742 256 C CB -1.335 26.401 27.740 -0.007 0.000 1.812 256 C HN 0.690 nan 8.230 nan 0.000 0.559 257 A N 0.042 122.798 122.820 -0.106 0.000 1.874 257 A HA -0.022 4.296 4.320 -0.004 0.000 0.214 257 A C 1.745 179.235 177.584 -0.156 0.000 1.189 257 A CA 1.199 53.122 52.037 -0.191 0.000 0.615 257 A CB -0.650 18.145 19.000 -0.342 0.000 0.830 257 A HN 0.533 nan 8.150 nan 0.000 0.443 258 Y N -0.329 119.971 120.300 0.000 0.000 2.220 258 Y HA -0.091 4.450 4.550 -0.015 0.000 0.291 258 Y C 2.455 178.348 175.900 -0.011 0.000 1.129 258 Y CA 1.380 59.477 58.100 -0.005 0.000 1.161 258 Y CB -0.504 37.952 38.460 -0.007 0.000 0.997 258 Y HN 0.282 nan 8.280 nan 0.000 0.522 259 R N 0.828 121.412 120.500 0.140 0.000 2.103 259 R HA -0.176 4.162 4.340 -0.004 0.000 0.242 259 R C 1.957 178.278 176.300 0.035 0.000 1.142 259 R CA 1.299 57.434 56.100 0.059 0.000 0.960 259 R CB -1.115 29.206 30.300 0.034 0.000 0.858 259 R HN 0.352 nan 8.270 nan 0.000 0.439 260 L N -0.207 121.028 121.223 0.020 0.000 1.948 260 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 260 L C 2.253 179.150 176.870 0.045 0.000 1.074 260 L CA 2.736 57.584 54.840 0.014 0.000 0.753 260 L CB -1.237 40.808 42.059 -0.024 0.000 0.888 260 L HN 0.575 nan 8.230 nan 0.000 0.432 261 T N -4.384 110.199 114.554 0.048 0.000 2.914 261 T HA 0.228 4.576 4.350 -0.004 0.000 0.240 261 T C 0.833 175.576 174.700 0.072 0.000 1.025 261 T CA 0.563 62.697 62.100 0.057 0.000 1.198 261 T CB -0.196 68.704 68.868 0.054 0.000 0.892 261 T HN 0.441 nan 8.240 nan 0.000 0.417 262 S N 0.498 116.268 115.700 0.117 0.000 2.622 262 S HA 0.447 4.915 4.470 -0.004 0.000 0.275 262 S C -3.342 171.363 174.600 0.175 0.000 1.112 262 S CA -1.094 57.169 58.200 0.106 0.000 0.837 262 S CB 1.101 64.338 63.200 0.062 0.000 1.082 262 S HN 0.131 nan 8.310 nan 0.000 0.456 263 P HA 0.370 nan 4.420 nan 0.000 0.267 263 P C 1.028 178.245 177.300 -0.140 0.000 1.209 263 P CA 1.788 64.786 63.100 -0.170 0.000 0.763 263 P CB 0.404 32.006 31.700 -0.163 0.000 0.816 264 G N 3.231 111.865 108.800 -0.277 0.000 4.165 264 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.211 264 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.211 264 G C 1.108 176.130 174.900 0.203 0.000 1.469 264 G CA 0.256 45.333 45.100 -0.039 0.000 0.964 264 G HN 0.438 nan 8.290 nan 0.000 0.613 265 I N 2.026 122.703 120.570 0.179 0.000 2.039 265 I HA 0.178 4.346 4.170 -0.004 0.000 0.233 265 I C 2.356 178.594 176.117 0.201 0.000 1.040 265 I CA 2.378 63.778 61.300 0.167 0.000 1.308 265 I CB -1.235 36.837 38.000 0.121 0.000 1.035 265 I HN 1.734 nan 8.210 nan 0.000 0.392 266 G N -0.073 108.849 108.800 0.203 0.000 2.598 266 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.244 266 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.244 266 G C 0.688 175.525 174.900 -0.104 0.000 1.302 266 G CA 0.346 45.359 45.100 -0.146 0.000 0.903 266 G HN 0.723 nan 8.290 nan 0.000 0.575 267 A N -0.861 121.848 122.820 -0.185 0.000 2.131 267 A HA 0.044 4.361 4.320 -0.004 0.000 0.220 267 A C 2.077 179.654 177.584 -0.013 0.000 1.158 267 A CA 2.308 54.290 52.037 -0.091 0.000 0.665 267 A CB -0.452 18.485 19.000 -0.105 0.000 0.795 267 A HN 0.720 nan 8.150 nan 0.000 0.460 268 E N 0.221 120.429 120.200 0.013 0.000 2.209 268 E HA -0.062 4.286 4.350 -0.004 0.000 0.196 268 E C 1.047 177.771 176.600 0.207 0.000 0.993 268 E CA 1.066 57.514 56.400 0.079 0.000 0.819 268 E CB -0.446 29.277 29.700 0.040 0.000 0.745 268 E HN 0.657 nan 8.360 nan 0.000 0.477 269 A N -0.561 122.366 122.820 0.178 0.000 2.309 269 A HA 0.686 5.004 4.320 -0.004 0.000 0.317 269 A C 0.236 177.849 177.584 0.049 0.000 1.134 269 A CA -0.039 52.085 52.037 0.146 0.000 0.866 269 A CB 1.762 20.834 19.000 0.121 0.000 1.329 269 A HN 0.125 nan 8.150 nan 0.000 0.477 270 G N -0.816 107.989 108.800 0.008 0.000 2.602 270 G HA2 0.491 4.449 3.960 -0.004 0.000 0.291 270 G HA3 0.491 4.449 3.960 -0.004 0.000 0.291 270 G C 0.064 174.956 174.900 -0.013 0.000 0.988 270 G CA -0.007 45.094 45.100 0.002 0.000 1.295 270 G HN 1.991 nan 8.290 nan 0.000 0.630 271 A N 0.874 123.676 122.820 -0.031 0.000 2.521 271 A HA 0.693 5.011 4.320 -0.004 0.000 0.237 271 A C 1.199 178.752 177.584 -0.052 0.000 1.087 271 A CA 0.872 52.877 52.037 -0.053 0.000 0.777 271 A CB 0.292 19.244 19.000 -0.080 0.000 1.035 271 A HN 2.229 nan 8.150 nan 0.000 0.510 272 S N 0.947 116.602 115.700 -0.075 0.000 2.640 272 S HA 0.472 4.940 4.470 -0.004 0.000 0.320 272 S C -0.288 174.229 174.600 -0.137 0.000 1.097 272 S CA -0.628 57.531 58.200 -0.068 0.000 1.092 272 S CB 0.871 64.051 63.200 -0.034 0.000 0.988 272 S HN 0.545 nan 8.310 nan 0.000 0.470 273 L N 3.987 125.157 121.223 -0.088 0.000 2.650 273 L HA 0.165 4.503 4.340 -0.004 0.000 0.239 273 L C -0.454 176.453 176.870 0.061 0.000 1.412 273 L CA 0.006 54.788 54.840 -0.096 0.000 1.219 273 L CB -1.586 40.499 42.059 0.044 0.000 1.534 273 L HN 0.950 nan 8.230 nan 0.000 0.430 274 Y N -1.883 118.435 120.300 0.029 0.000 4.366 274 Y HA -0.274 4.274 4.550 -0.002 0.000 0.236 274 Y C 1.435 177.350 175.900 0.026 0.000 1.142 274 Y CA 0.684 58.804 58.100 0.033 0.000 2.024 274 Y CB -2.487 35.987 38.460 0.023 0.000 1.621 274 Y HN 0.403 nan 8.280 nan 0.000 0.694 275 S N -0.680 115.089 115.700 0.115 0.000 2.572 275 S HA 0.292 4.759 4.470 -0.004 0.000 0.228 275 S C 1.588 176.223 174.600 0.057 0.000 0.963 275 S CA -0.081 58.165 58.200 0.078 0.000 0.939 275 S CB 0.358 63.589 63.200 0.051 0.000 0.804 275 S HN 0.497 nan 8.310 nan 0.000 0.480 276 L N 1.284 122.561 121.223 0.090 0.000 2.130 276 L HA 0.007 4.345 4.340 -0.004 0.000 0.200 276 L C 2.708 179.665 176.870 0.146 0.000 1.075 276 L CA 1.053 55.978 54.840 0.142 0.000 0.768 276 L CB -0.232 41.982 42.059 0.259 0.000 0.933 276 L HN 0.334 nan 8.230 nan 0.000 0.451 277 Q N 0.875 120.651 119.800 -0.040 0.000 2.226 277 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 277 Q C 0.698 176.557 176.000 -0.235 0.000 0.975 277 Q CA 0.871 56.346 55.803 -0.546 0.000 0.866 277 Q CB -0.089 28.180 28.738 -0.782 0.000 0.915 277 Q HN 0.607 nan 8.270 nan 0.000 0.440 281 Q N 1.026 121.060 119.800 0.389 0.000 2.170 281 Q HA -0.083 4.255 4.340 -0.004 0.000 0.203 281 Q C 2.110 178.271 176.000 0.268 0.000 0.976 281 Q CA 1.894 57.858 55.803 0.269 0.000 0.858 281 Q CB -0.310 28.489 28.738 0.101 0.000 0.907 281 Q HN 0.619 nan 8.270 nan 0.000 0.433 282 G N 0.023 108.973 108.800 0.251 0.000 2.421 282 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.216 282 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.216 282 G C 1.090 176.176 174.900 0.311 0.000 1.171 282 G CA 0.520 45.764 45.100 0.239 0.000 0.775 282 G HN 0.389 nan 8.290 nan 0.000 0.543 283 F N 0.566 120.625 119.950 0.182 0.000 2.134 283 F HA 0.081 4.606 4.527 -0.003 0.000 0.299 283 F C 2.142 177.956 175.800 0.023 0.000 1.097 283 F CA 0.530 58.587 58.000 0.096 0.000 1.264 283 F CB -0.530 38.493 39.000 0.038 0.000 1.001 283 F HN 0.160 nan 8.300 nan 0.000 0.479 284 F N -0.044 119.933 119.950 0.044 0.000 2.365 284 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 284 F C 1.699 177.338 175.800 -0.268 0.000 1.090 284 F CA 1.269 59.105 58.000 -0.272 0.000 1.408 284 F CB -0.227 38.540 39.000 -0.389 0.000 1.060 284 F HN -0.090 nan 8.300 nan 0.000 0.534 285 L N -0.869 120.287 121.223 -0.113 0.000 2.416 285 L HA 0.105 4.443 4.340 -0.004 0.000 0.216 285 L C 2.614 179.381 176.870 -0.173 0.000 1.098 285 L CA 0.676 55.424 54.840 -0.152 0.000 0.840 285 L CB -0.928 41.139 42.059 0.014 0.000 0.981 285 L HN 0.169 nan 8.230 nan 0.000 0.462 286 A N 1.344 124.040 122.820 -0.207 0.000 1.883 286 A HA -0.123 4.195 4.320 -0.004 0.000 0.217 286 A C -0.181 177.276 177.584 -0.211 0.000 1.186 286 A CA 1.549 53.519 52.037 -0.111 0.000 0.624 286 A CB -1.639 17.388 19.000 0.045 0.000 0.822 286 A HN 0.238 nan 8.150 nan 0.000 0.444 287 P HA -0.198 nan 4.420 nan 0.000 0.215 287 P C 1.551 178.761 177.300 -0.149 0.000 1.153 287 P CA 1.539 64.386 63.100 -0.421 0.000 0.853 287 P CB -0.302 31.044 31.700 -0.590 0.000 0.788 288 H N -0.193 118.730 119.070 -0.246 0.000 2.267 288 H HA -0.098 4.456 4.556 -0.004 0.000 0.297 288 H C 1.682 176.971 175.328 -0.065 0.000 1.080 288 H CA 1.828 57.785 56.048 -0.151 0.000 1.278 288 H CB -0.460 29.198 29.762 -0.173 0.000 1.365 288 H HN -0.150 nan 8.280 nan 0.000 0.489 289 V N 1.458 121.403 119.914 0.051 0.000 2.407 289 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 289 V C 3.054 179.176 176.094 0.047 0.000 1.055 289 V CA 1.363 63.694 62.300 0.052 0.000 1.049 289 V CB -1.220 30.666 31.823 0.106 0.000 0.662 289 V HN 0.563 nan 8.190 nan 0.000 0.455 290 A N 0.947 123.808 122.820 0.068 0.000 1.865 290 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 290 A C 2.394 180.017 177.584 0.065 0.000 1.191 290 A CA 2.176 54.279 52.037 0.110 0.000 0.623 290 A CB -1.263 17.843 19.000 0.177 0.000 0.826 290 A HN 0.542 nan 8.150 nan 0.000 0.444 291 G N -1.923 106.875 108.800 -0.003 0.000 2.572 291 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.216 291 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.216 291 G C 1.481 176.340 174.900 -0.068 0.000 1.133 291 G CA 0.706 45.787 45.100 -0.031 0.000 0.791 291 G HN 0.408 nan 8.290 nan 0.000 0.538 292 Q N 0.886 120.620 119.800 -0.110 0.000 2.046 292 Q HA 0.017 4.355 4.340 -0.004 0.000 0.200 292 Q C 2.978 179.025 176.000 0.080 0.000 0.975 292 Q CA 1.454 57.218 55.803 -0.065 0.000 0.836 292 Q CB -0.853 27.834 28.738 -0.085 0.000 0.896 292 Q HN 0.407 nan 8.270 nan 0.000 0.428 293 A N 0.912 123.790 122.820 0.096 0.000 1.865 293 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 293 A C 2.141 179.819 177.584 0.157 0.000 1.191 293 A CA 1.609 53.731 52.037 0.142 0.000 0.623 293 A CB -0.828 18.262 19.000 0.150 0.000 0.826 293 A HN 0.357 nan 8.150 nan 0.000 0.444 294 L N -0.429 120.873 121.223 0.132 0.000 2.191 294 L HA -0.086 4.252 4.340 -0.004 0.000 0.212 294 L C 1.928 178.908 176.870 0.182 0.000 1.103 294 L CA 1.978 56.903 54.840 0.141 0.000 0.769 294 L CB -0.301 41.824 42.059 0.111 0.000 0.908 294 L HN 0.314 nan 8.230 nan 0.000 0.438 295 K N -0.942 119.558 120.400 0.165 0.000 2.418 295 K HA 0.107 4.425 4.320 -0.004 0.000 0.195 295 K C 1.804 178.694 176.600 0.482 0.000 1.035 295 K CA 0.679 57.085 56.287 0.198 0.000 1.003 295 K CB -0.081 32.334 32.500 -0.142 0.000 0.793 295 K HN 0.522 nan 8.250 nan 0.000 0.494 296 G N 0.747 109.792 108.800 0.408 0.000 2.608 296 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.210 296 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.210 296 G C 1.517 176.627 174.900 0.349 0.000 1.139 296 G CA 0.429 45.758 45.100 0.381 0.000 0.812 296 G HN 0.244 nan 8.290 nan 0.000 0.529 297 A N 0.481 123.459 122.820 0.264 0.000 2.067 297 A HA 0.158 4.476 4.320 -0.004 0.000 0.219 297 A C 2.204 179.924 177.584 0.226 0.000 1.158 297 A CA 0.893 53.055 52.037 0.207 0.000 0.661 297 A CB -0.258 18.835 19.000 0.156 0.000 0.801 297 A HN 0.381 nan 8.150 nan 0.000 0.452 298 I N -2.068 118.684 120.570 0.303 0.000 2.333 298 I HA -0.111 4.056 4.170 -0.004 0.000 0.246 298 I C 2.152 178.490 176.117 0.368 0.000 1.106 298 I CA 0.963 62.463 61.300 0.333 0.000 1.411 298 I CB -0.130 38.096 38.000 0.375 0.000 1.082 298 I HN 0.411 nan 8.210 nan 0.000 0.420 299 F N 1.460 121.584 119.950 0.290 0.000 2.010 299 F HA -0.285 4.240 4.527 -0.004 0.000 0.296 299 F C 2.492 178.422 175.800 0.217 0.000 1.146 299 F CA 2.370 60.513 58.000 0.237 0.000 1.181 299 F CB -1.176 37.971 39.000 0.245 0.000 0.965 299 F HN 0.038 nan 8.300 nan 0.000 0.480 300 T N 1.125 115.728 114.554 0.082 0.000 2.572 300 T HA -0.404 3.944 4.350 -0.004 0.000 0.258 300 T C 2.072 176.732 174.700 -0.068 0.000 1.154 300 T CA 2.589 64.679 62.100 -0.016 0.000 1.157 300 T CB -1.364 67.559 68.868 0.092 0.000 0.856 300 T HN 0.453 nan 8.240 nan 0.000 0.443 301 A N 1.375 124.208 122.820 0.023 0.000 1.877 301 A HA 0.192 4.510 4.320 -0.004 0.000 0.216 301 A C 2.723 180.332 177.584 0.042 0.000 1.186 301 A CA 2.120 54.178 52.037 0.035 0.000 0.620 301 A CB -1.258 17.815 19.000 0.122 0.000 0.822 301 A HN 0.605 nan 8.150 nan 0.000 0.443 302 A N -1.425 121.416 122.820 0.036 0.000 1.940 302 A HA -0.083 4.234 4.320 -0.004 0.000 0.219 302 A C 2.039 179.549 177.584 -0.122 0.000 1.176 302 A CA 1.901 53.831 52.037 -0.178 0.000 0.631 302 A CB -0.599 18.239 19.000 -0.271 0.000 0.814 302 A HN 0.635 nan 8.150 nan 0.000 0.446 303 F N 0.051 119.779 119.950 -0.370 0.000 2.220 303 F HA 0.118 4.642 4.527 -0.004 0.000 0.290 303 F C 1.907 177.558 175.800 -0.247 0.000 1.080 303 F CA 0.408 58.166 58.000 -0.403 0.000 1.318 303 F CB -0.473 38.046 39.000 -0.802 0.000 1.063 303 F HN 0.052 nan 8.300 nan 0.000 0.498 304 L N 0.421 121.492 121.223 -0.253 0.000 2.083 304 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 304 L C 2.318 179.063 176.870 -0.207 0.000 1.083 304 L CA 1.983 56.635 54.840 -0.313 0.000 0.752 304 L CB -1.209 40.649 42.059 -0.334 0.000 0.899 304 L HN 0.297 nan 8.230 nan 0.000 0.433 305 E N 0.734 120.858 120.200 -0.127 0.000 2.012 305 E HA -0.267 4.081 4.350 -0.004 0.000 0.197 305 E C 2.184 178.748 176.600 -0.059 0.000 1.007 305 E CA 1.486 57.844 56.400 -0.070 0.000 0.816 305 E CB 0.021 29.724 29.700 0.005 0.000 0.762 305 E HN 0.246 nan 8.360 nan 0.000 0.451 306 K N -0.042 120.332 120.400 -0.043 0.000 2.173 306 K HA -0.179 4.139 4.320 -0.004 0.000 0.207 306 K C 2.038 178.626 176.600 -0.019 0.000 1.046 306 K CA 1.371 57.649 56.287 -0.015 0.000 0.929 306 K CB -0.203 32.315 32.500 0.031 0.000 0.720 306 K HN 0.270 nan 8.250 nan 0.000 0.453 307 L N -0.036 121.144 121.223 -0.071 0.000 2.610 307 L HA 0.023 4.361 4.340 -0.004 0.000 0.232 307 L C 0.947 177.770 176.870 -0.078 0.000 1.149 307 L CA 0.194 54.974 54.840 -0.099 0.000 0.872 307 L CB -0.397 41.527 42.059 -0.225 0.000 0.992 307 L HN 0.370 nan 8.230 nan 0.000 0.447 311 T N -2.039 112.418 114.554 -0.162 0.000 2.901 311 T HA 0.887 5.235 4.350 -0.004 0.000 0.293 311 T C -0.906 173.712 174.700 -0.138 0.000 1.084 311 T CA -0.835 61.151 62.100 -0.189 0.000 1.008 311 T CB 2.007 70.781 68.868 -0.156 0.000 1.170 311 T HN 0.381 nan 8.240 nan 0.000 0.509 312 S N 1.547 117.157 115.700 -0.150 0.000 2.626 312 S HA 0.566 5.034 4.470 -0.004 0.000 0.275 312 S C -3.217 171.324 174.600 -0.098 0.000 1.175 312 S CA -0.948 57.183 58.200 -0.116 0.000 0.982 312 S CB 1.291 64.417 63.200 -0.123 0.000 1.093 312 S HN 0.556 nan 8.310 nan 0.000 0.472 313 P HA 0.318 nan 4.420 nan 0.000 0.272 313 P C -0.342 176.931 177.300 -0.045 0.000 1.223 313 P CA -0.162 62.901 63.100 -0.061 0.000 0.784 313 P CB 0.424 32.096 31.700 -0.047 0.000 0.923 314 A N 3.470 126.252 122.820 -0.063 0.000 2.475 314 A HA 0.013 4.330 4.320 -0.004 0.000 0.239 314 A C 1.448 179.015 177.584 -0.029 0.000 1.087 314 A CA -0.275 51.736 52.037 -0.042 0.000 0.779 314 A CB -0.456 18.466 19.000 -0.130 0.000 1.036 314 A HN 0.844 nan 8.150 nan 0.000 0.506 315 W N 1.542 122.827 121.300 -0.026 0.000 2.358 315 W HA -0.164 4.494 4.660 -0.004 0.000 0.303 315 W C 0.913 177.430 176.519 -0.004 0.000 1.208 315 W CA 1.482 58.824 57.345 -0.005 0.000 1.274 315 W CB -0.905 28.551 29.460 -0.006 0.000 1.138 315 W HN 0.812 nan 8.180 nan 0.000 0.515 316 N N 1.410 119.432 118.700 -1.131 0.000 2.270 316 N HA 0.155 4.893 4.740 -0.004 0.000 0.198 316 N C 0.331 175.523 175.510 -0.530 0.000 1.117 316 N CA 0.454 52.850 53.050 -1.090 0.000 0.845 316 N CB -0.509 36.817 38.487 -1.935 0.000 0.980 316 N HN 0.056 nan 8.380 nan 0.000 0.486 317 A N 1.413 124.018 122.820 -0.358 0.000 2.313 317 A HA 0.532 4.850 4.320 -0.004 0.000 0.261 317 A C -2.145 175.361 177.584 -0.130 0.000 1.090 317 A CA -0.970 50.943 52.037 -0.208 0.000 0.807 317 A CB -0.424 18.483 19.000 -0.156 0.000 1.055 317 A HN 0.179 nan 8.150 nan 0.000 0.492 318 P HA 0.302 nan 4.420 nan 0.000 0.272 318 P C -0.688 176.593 177.300 -0.033 0.000 1.223 318 P CA -0.022 63.047 63.100 -0.052 0.000 0.784 318 P CB 0.408 32.084 31.700 -0.040 0.000 0.923 319 R N 0.944 121.439 120.500 -0.008 0.000 2.534 319 R HA 0.434 4.772 4.340 -0.004 0.000 0.301 319 R C 0.416 176.727 176.300 0.017 0.000 0.961 319 R CA -0.340 55.764 56.100 0.008 0.000 0.871 319 R CB 1.508 31.826 30.300 0.030 0.000 1.170 319 R HN 0.397 nan 8.270 nan 0.000 0.446 320 T N -0.347 114.215 114.554 0.015 0.000 2.980 320 T HA 0.064 4.412 4.350 -0.004 0.000 0.252 320 T C -0.380 174.341 174.700 0.035 0.000 0.962 320 T CA 0.458 62.572 62.100 0.024 0.000 0.932 320 T CB 0.387 69.266 68.868 0.019 0.000 1.188 320 T HN 0.745 nan 8.240 nan 0.000 0.500 321 D N -0.638 119.780 120.400 0.030 0.000 2.798 321 D HA 0.300 4.938 4.640 -0.004 0.000 0.308 321 D C 0.519 176.854 176.300 0.059 0.000 1.187 321 D CA -0.760 53.273 54.000 0.056 0.000 1.033 321 D CB 0.099 40.919 40.800 0.035 0.000 1.445 321 D HN 0.063 nan 8.370 nan 0.000 0.550 322 L N -0.324 120.951 121.223 0.086 0.000 2.592 322 L HA 0.229 4.567 4.340 -0.004 0.000 0.227 322 L C 0.228 177.111 176.870 0.022 0.000 1.127 322 L CA -0.125 54.776 54.840 0.102 0.000 0.884 322 L CB -0.098 42.091 42.059 0.217 0.000 1.065 322 L HN 0.290 nan 8.230 nan 0.000 0.457 323 I N 1.501 122.023 120.570 -0.081 0.000 2.517 323 I HA 0.028 4.196 4.170 -0.004 0.000 0.285 323 I C 0.248 176.368 176.117 0.005 0.000 1.106 323 I CA 0.554 61.800 61.300 -0.091 0.000 1.402 323 I CB 0.524 38.422 38.000 -0.170 0.000 1.399 323 I HN 0.121 nan 8.210 nan 0.000 0.535 324 Q N 6.141 125.969 119.800 0.046 0.000 2.309 324 Q HA 0.408 4.746 4.340 -0.004 0.000 0.270 324 Q C -0.724 175.236 176.000 -0.066 0.000 1.023 324 Q CA -0.573 55.237 55.803 0.011 0.000 0.758 324 Q CB 1.697 30.463 28.738 0.047 0.000 1.247 324 Q HN 0.730 nan 8.270 nan 0.000 0.455 325 S N 2.372 117.962 115.700 -0.182 0.000 2.593 325 S HA 0.911 5.378 4.470 -0.004 0.000 0.297 325 S C -0.532 173.835 174.600 -0.390 0.000 1.112 325 S CA -0.152 57.796 58.200 -0.420 0.000 1.043 325 S CB 1.491 64.368 63.200 -0.538 0.000 1.054 325 S HN 1.041 nan 8.310 nan 0.000 0.516 326 V N 0.430 120.023 119.914 -0.534 0.000 2.655 326 V HA 0.560 4.678 4.120 -0.004 0.000 0.301 326 V C -0.896 174.652 176.094 -0.911 0.000 1.082 326 V CA -0.786 61.116 62.300 -0.663 0.000 0.899 326 V CB 0.988 32.357 31.823 -0.756 0.000 1.014 326 V HN 1.098 nan 8.190 nan 0.000 0.429 327 Q N 2.809 122.208 119.800 -0.669 0.000 2.274 327 Q HA 0.536 4.873 4.340 -0.004 0.000 0.256 327 Q C -0.884 174.827 176.000 -0.483 0.000 0.927 327 Q CA -0.501 55.013 55.803 -0.482 0.000 0.939 327 Q CB 1.280 29.861 28.738 -0.261 0.000 1.201 327 Q HN 0.793 nan 8.270 nan 0.000 0.426 328 F N 1.301 121.194 119.950 -0.095 0.000 2.717 328 F HA 0.160 4.685 4.527 -0.004 0.000 0.297 328 F C 0.373 176.153 175.800 -0.033 0.000 1.113 328 F CA -0.196 57.749 58.000 -0.092 0.000 1.319 328 F CB 0.621 39.560 39.000 -0.102 0.000 1.097 328 F HN 0.685 nan 8.300 nan 0.000 0.595 329 D N 0.910 121.430 120.400 0.199 0.000 3.039 329 D HA -0.236 4.401 4.640 -0.004 0.000 0.222 329 D C -0.239 176.117 176.300 0.093 0.000 1.179 329 D CA 1.553 55.654 54.000 0.168 0.000 0.880 329 D CB -0.794 40.047 40.800 0.069 0.000 1.115 329 D HN 0.441 nan 8.370 nan 0.000 0.416 330 D N -0.562 119.816 120.400 -0.035 0.000 2.369 330 D HA 0.010 4.648 4.640 -0.004 0.000 0.212 330 D C 0.944 176.922 176.300 -0.536 0.000 1.326 330 D CA -0.437 53.359 54.000 -0.340 0.000 0.933 330 D CB 0.817 41.526 40.800 -0.151 0.000 1.516 330 D HN -0.075 nan 8.370 nan 0.000 0.557 331 K N 2.729 122.462 120.400 -1.113 0.000 2.071 331 K HA -0.248 4.070 4.320 -0.004 0.000 0.217 331 K C 0.866 177.305 176.600 -0.269 0.000 1.054 331 K CA 1.993 57.878 56.287 -0.670 0.000 0.937 331 K CB 0.157 32.357 32.500 -0.500 0.000 0.719 331 K HN 0.429 nan 8.250 nan 0.000 0.454 332 D N 0.126 120.386 120.400 -0.234 0.000 2.084 332 D HA -0.138 4.500 4.640 -0.004 0.000 0.196 332 D C 1.315 177.522 176.300 -0.156 0.000 0.985 332 D CA 0.610 54.524 54.000 -0.145 0.000 0.826 332 D CB -0.233 40.498 40.800 -0.116 0.000 0.978 332 D HN 0.278 nan 8.370 nan 0.000 0.456 336 A N 1.479 124.230 122.820 -0.115 0.000 1.851 336 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 336 A C 1.985 179.507 177.584 -0.104 0.000 1.195 336 A CA 2.143 54.114 52.037 -0.110 0.000 0.622 336 A CB -1.035 17.897 19.000 -0.113 0.000 0.831 336 A HN 0.408 nan 8.150 nan 0.000 0.444 337 F N 0.564 120.328 119.950 -0.309 0.000 2.024 337 F HA -0.374 4.151 4.527 -0.004 0.000 0.296 337 F C 2.627 178.344 175.800 -0.138 0.000 1.137 337 F CA 2.278 60.113 58.000 -0.274 0.000 1.200 337 F CB -0.769 37.915 39.000 -0.526 0.000 0.954 337 F HN 0.330 nan 8.300 nan 0.000 0.497 338 C N -0.159 119.203 119.300 0.103 0.000 2.397 338 C HA -0.247 4.210 4.460 -0.004 0.000 0.286 338 C C 2.612 177.575 174.990 -0.045 0.000 1.308 338 C CA 1.504 60.560 59.018 0.064 0.000 1.805 338 C CB -1.569 26.224 27.740 0.090 0.000 1.952 338 C HN 0.611 nan 8.230 nan 0.000 0.518 339 Q N -0.379 119.365 119.800 -0.093 0.000 2.250 339 Q HA 0.083 4.421 4.340 -0.004 0.000 0.200 339 Q C 2.430 178.370 176.000 -0.100 0.000 0.941 339 Q CA 1.095 56.827 55.803 -0.118 0.000 0.872 339 Q CB -0.156 28.484 28.738 -0.163 0.000 0.965 339 Q HN 0.708 nan 8.270 nan 0.000 0.480 340 A N 0.822 123.552 122.820 -0.149 0.000 1.854 340 A HA -0.140 4.178 4.320 -0.004 0.000 0.214 340 A C 1.844 179.354 177.584 -0.125 0.000 1.192 340 A CA 0.881 52.842 52.037 -0.127 0.000 0.611 340 A CB -0.515 18.355 19.000 -0.217 0.000 0.832 340 A HN 0.299 nan 8.150 nan 0.000 0.442 341 I N 0.258 120.670 120.570 -0.263 0.000 2.399 341 I HA -0.251 3.917 4.170 -0.004 0.000 0.254 341 I C 2.509 178.584 176.117 -0.070 0.000 1.146 341 I CA 1.995 63.172 61.300 -0.206 0.000 1.412 341 I CB -1.060 36.812 38.000 -0.213 0.000 1.076 341 I HN 0.507 nan 8.210 nan 0.000 0.432 342 Q N 0.280 120.062 119.800 -0.030 0.000 2.137 342 Q HA -0.221 4.116 4.340 -0.004 0.000 0.198 342 Q C 2.009 178.052 176.000 0.072 0.000 0.960 342 Q CA 1.495 57.310 55.803 0.021 0.000 0.847 342 Q CB -0.525 28.229 28.738 0.026 0.000 0.915 342 Q HN 0.521 nan 8.270 nan 0.000 0.448 343 Y N -0.592 119.681 120.300 -0.044 0.000 2.490 343 Y HA 0.391 4.939 4.550 -0.004 0.000 0.281 343 Y C 0.698 176.593 175.900 -0.007 0.000 1.174 343 Y CA 0.538 58.628 58.100 -0.016 0.000 1.295 343 Y CB 0.123 38.565 38.460 -0.029 0.000 1.062 343 Y HN 0.166 nan 8.280 nan 0.000 0.522 344 A N -0.698 122.088 122.820 -0.057 0.000 2.574 344 A HA 0.429 4.747 4.320 -0.004 0.000 0.283 344 A C 0.404 178.013 177.584 0.042 0.000 1.270 344 A CA -0.210 51.779 52.037 -0.080 0.000 0.945 344 A CB -0.262 18.694 19.000 -0.073 0.000 1.127 344 A HN 0.173 nan 8.150 nan 0.000 0.522 345 S N 1.039 116.763 115.700 0.040 0.000 2.651 345 S HA 0.459 4.927 4.470 -0.004 0.000 0.291 345 S C -1.568 173.025 174.600 -0.011 0.000 1.141 345 S CA -1.078 57.195 58.200 0.122 0.000 1.027 345 S CB 1.452 64.681 63.200 0.048 0.000 1.043 345 S HN 0.298 nan 8.310 nan 0.000 0.530 346 P HA 0.022 nan 4.420 nan 0.000 0.213 346 P C 0.407 177.580 177.300 -0.211 0.000 1.170 346 P CA 0.886 63.863 63.100 -0.204 0.000 0.889 346 P CB 0.021 31.510 31.700 -0.351 0.000 0.782 347 I N -0.633 119.748 120.570 -0.315 0.000 2.493 347 I HA 0.278 4.446 4.170 -0.004 0.000 0.298 347 I C -0.340 175.726 176.117 -0.086 0.000 0.998 347 I CA -0.404 60.770 61.300 -0.210 0.000 1.137 347 I CB 0.942 38.744 38.000 -0.330 0.000 1.310 347 I HN 0.059 nan 8.210 nan 0.000 0.445 348 N N 4.014 122.749 118.700 0.059 0.000 2.747 348 N HA -0.170 4.568 4.740 -0.004 0.000 0.249 348 N C 0.889 176.440 175.510 0.068 0.000 1.107 348 N CA 1.126 54.220 53.050 0.072 0.000 0.707 348 N CB -1.129 37.316 38.487 -0.070 0.000 1.054 348 N HN 0.815 nan 8.380 nan 0.000 0.555 349 S N -0.559 115.240 115.700 0.165 0.000 2.603 349 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 349 S C 1.395 176.163 174.600 0.280 0.000 0.972 349 S CA 0.822 59.105 58.200 0.138 0.000 0.935 349 S CB -0.251 62.952 63.200 0.004 0.000 0.769 349 S HN 0.640 nan 8.310 nan 0.000 0.536 350 H N -0.551 118.617 119.070 0.163 0.000 2.654 350 H HA 0.280 4.834 4.556 -0.004 0.000 0.264 350 H C 0.152 175.577 175.328 0.162 0.000 0.954 350 H CA -0.906 55.244 56.048 0.171 0.000 1.199 350 H CB -0.665 29.171 29.762 0.124 0.000 1.446 350 H HN 0.486 nan 8.280 nan 0.000 0.516 351 F N 3.823 123.495 119.950 -0.463 0.000 2.487 351 F HA 0.157 4.682 4.527 -0.003 0.000 0.364 351 F C 0.435 176.150 175.800 -0.142 0.000 1.126 351 F CA -0.283 57.544 58.000 -0.289 0.000 1.135 351 F CB 0.641 39.462 39.000 -0.297 0.000 1.127 351 F HN -0.006 nan 8.300 nan 0.000 0.559 352 T N 8.695 123.200 114.554 -0.081 0.000 2.723 352 T HA 0.290 4.638 4.350 -0.004 0.000 0.297 352 T C -2.448 172.098 174.700 -0.255 0.000 0.925 352 T CA -2.022 59.984 62.100 -0.156 0.000 1.030 352 T CB 0.283 68.997 68.868 -0.256 0.000 0.905 352 T HN 0.377 nan 8.240 nan 0.000 0.502 353 P HA 0.242 nan 4.420 nan 0.000 0.276 353 P C -1.255 175.877 177.300 -0.281 0.000 1.243 353 P CA -0.186 62.906 63.100 -0.013 0.000 0.768 353 P CB 0.310 32.026 31.700 0.027 0.000 0.856 354 Y N 0.840 121.201 120.300 0.101 0.000 2.621 354 Y HA 0.542 5.089 4.550 -0.004 0.000 0.334 354 Y C 0.913 176.854 175.900 0.068 0.000 1.074 354 Y CA -1.478 56.657 58.100 0.058 0.000 1.149 354 Y CB 1.047 39.524 38.460 0.029 0.000 1.302 354 Y HN 0.374 nan 8.280 nan 0.000 0.501 355 A N 1.993 124.957 122.820 0.240 0.000 2.566 355 A HA 0.157 4.475 4.320 -0.004 0.000 0.245 355 A C -0.333 177.345 177.584 0.156 0.000 1.056 355 A CA 0.344 52.474 52.037 0.156 0.000 0.757 355 A CB -0.740 18.335 19.000 0.125 0.000 0.979 355 A HN 0.805 nan 8.150 nan 0.000 0.508 356 N N 0.713 119.495 118.700 0.136 0.000 2.312 356 N HA 0.514 5.252 4.740 -0.004 0.000 0.296 356 N C -0.626 174.967 175.510 0.139 0.000 1.193 356 N CA -0.624 52.515 53.050 0.149 0.000 0.773 356 N CB 0.811 39.391 38.487 0.156 0.000 1.435 356 N HN 0.596 nan 8.380 nan 0.000 0.484 360 G N 0.893 109.510 108.800 -0.306 0.000 3.638 360 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.196 360 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.196 360 G C -0.626 174.044 174.900 -0.382 0.000 1.315 360 G CA -0.558 44.275 45.100 -0.445 0.000 0.944 360 G HN 0.397 nan 8.290 nan 0.000 0.434 361 Y N 1.510 121.748 120.300 -0.103 0.000 2.335 361 Y HA 0.653 5.201 4.550 -0.004 0.000 0.323 361 Y C 1.335 177.191 175.900 -0.073 0.000 1.224 361 Y CA -0.245 57.802 58.100 -0.087 0.000 1.241 361 Y CB 1.244 39.636 38.460 -0.114 0.000 1.235 361 Y HN 0.226 nan 8.280 nan 0.000 0.492 362 E N 0.794 121.067 120.200 0.122 0.000 2.494 362 E HA -0.019 4.329 4.350 -0.004 0.000 0.193 362 E C -1.011 175.629 176.600 0.067 0.000 1.074 362 E CA 0.207 56.654 56.400 0.079 0.000 0.867 362 E CB 0.079 29.814 29.700 0.058 0.000 0.924 362 E HN 0.649 nan 8.360 nan 0.000 0.502 363 D N 1.406 121.841 120.400 0.060 0.000 2.964 363 D HA 0.077 4.715 4.640 -0.004 0.000 0.234 363 D C -0.877 175.424 176.300 0.003 0.000 1.223 363 D CA -0.648 53.367 54.000 0.024 0.000 0.889 363 D CB 1.294 42.082 40.800 -0.020 0.000 1.609 363 D HN 0.030 nan 8.370 nan 0.000 0.523 364 D N 0.503 120.917 120.400 0.023 0.000 2.474 364 D HA 0.106 4.744 4.640 -0.004 0.000 0.232 364 D C 0.820 177.107 176.300 -0.023 0.000 1.177 364 D CA 0.060 54.070 54.000 0.016 0.000 0.876 364 D CB 0.858 41.698 40.800 0.067 0.000 1.208 364 D HN 0.199 nan 8.370 nan 0.000 0.464 365 V N -1.643 118.254 119.914 -0.027 0.000 2.881 365 V HA 0.733 4.851 4.120 -0.004 0.000 0.316 365 V C -0.200 175.902 176.094 0.013 0.000 1.070 365 V CA -0.965 61.302 62.300 -0.056 0.000 0.976 365 V CB 1.611 33.377 31.823 -0.095 0.000 1.038 365 V HN 0.570 nan 8.190 nan 0.000 0.446 369 A N 1.658 124.468 122.820 -0.016 0.000 3.005 369 A HA 0.643 4.961 4.320 -0.004 0.000 0.308 369 A C 0.210 177.759 177.584 -0.058 0.000 1.173 369 A CA 0.332 52.361 52.037 -0.014 0.000 0.796 369 A CB 0.096 19.091 19.000 -0.008 0.000 1.325 369 A HN 2.192 nan 8.150 nan 0.000 0.467 370 G N 2.105 110.880 108.800 -0.042 0.000 2.663 370 G HA2 0.501 4.458 3.960 -0.004 0.000 0.320 370 G HA3 0.501 4.458 3.960 -0.004 0.000 0.320 370 G C 0.093 174.915 174.900 -0.131 0.000 0.937 370 G CA 0.379 45.427 45.100 -0.088 0.000 1.332 370 G HN 1.047 nan 8.290 nan 0.000 0.461 371 T N -0.889 113.581 114.554 -0.141 0.000 2.893 371 T HA 0.450 4.798 4.350 -0.004 0.000 0.293 371 T C 0.827 175.447 174.700 -0.134 0.000 1.027 371 T CA -0.767 61.268 62.100 -0.108 0.000 0.988 371 T CB 1.301 70.187 68.868 0.030 0.000 1.043 371 T HN 0.085 nan 8.240 nan 0.000 0.461 372 F N 1.252 121.214 119.950 0.021 0.000 2.161 372 F HA 0.158 4.683 4.527 -0.004 0.000 0.300 372 F C 1.202 177.017 175.800 0.024 0.000 1.089 372 F CA 0.563 58.574 58.000 0.019 0.000 1.282 372 F CB -0.090 38.919 39.000 0.015 0.000 1.010 372 F HN 0.424 nan 8.300 nan 0.000 0.485 373 I N 0.761 121.464 120.570 0.222 0.000 2.412 373 I HA 0.139 4.306 4.170 -0.004 0.000 0.296 373 I C 0.221 176.390 176.117 0.087 0.000 0.987 373 I CA -0.905 60.476 61.300 0.135 0.000 1.180 373 I CB 1.016 39.094 38.000 0.129 0.000 1.340 373 I HN 0.053 nan 8.210 nan 0.000 0.455 374 Q N 3.926 123.763 119.800 0.062 0.000 2.244 374 Q HA 0.206 4.544 4.340 -0.004 0.000 0.278 374 Q C 0.799 176.827 176.000 0.047 0.000 1.093 374 Q CA 0.596 56.422 55.803 0.039 0.000 0.916 374 Q CB 0.419 29.176 28.738 0.031 0.000 1.159 374 Q HN 0.992 nan 8.270 nan 0.000 0.384 375 G N 3.139 111.964 108.800 0.042 0.000 2.314 375 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.292 375 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.292 375 G C -0.097 174.843 174.900 0.066 0.000 1.059 375 G CA 0.185 45.318 45.100 0.054 0.000 0.982 375 G HN 0.829 nan 8.290 nan 0.000 0.505 376 A N 0.347 123.215 122.820 0.080 0.000 2.690 376 A HA 0.764 5.082 4.320 -0.004 0.000 0.342 376 A C 1.471 179.118 177.584 0.105 0.000 1.410 376 A CA 0.807 52.898 52.037 0.090 0.000 0.958 376 A CB 0.389 19.454 19.000 0.110 0.000 1.153 376 A HN 0.918 nan 8.150 nan 0.000 0.497 377 S N 1.679 117.432 115.700 0.089 0.000 2.420 377 S HA -0.201 4.267 4.470 -0.004 0.000 0.237 377 S C 1.756 176.459 174.600 0.170 0.000 1.023 377 S CA 1.547 59.833 58.200 0.143 0.000 0.991 377 S CB -0.426 62.861 63.200 0.145 0.000 0.792 377 S HN 0.820 nan 8.310 nan 0.000 0.488 378 I N 1.849 122.500 120.570 0.135 0.000 2.502 378 I HA -0.153 4.015 4.170 -0.004 0.000 0.258 378 I C 0.696 176.919 176.117 0.176 0.000 1.172 378 I CA 0.908 62.302 61.300 0.156 0.000 1.430 378 I CB -0.305 37.781 38.000 0.143 0.000 1.086 378 I HN 0.273 nan 8.210 nan 0.000 0.440 379 E N -0.094 120.213 120.200 0.179 0.000 2.250 379 E HA 0.270 4.618 4.350 -0.004 0.000 0.265 379 E C -0.627 176.089 176.600 0.194 0.000 1.033 379 E CA -1.275 55.246 56.400 0.201 0.000 0.888 379 E CB 1.302 31.125 29.700 0.205 0.000 1.151 379 E HN 0.044 nan 8.360 nan 0.000 0.412 380 L N 1.956 123.309 121.223 0.218 0.000 2.455 380 L HA 0.068 4.406 4.340 -0.004 0.000 0.272 380 L C -0.594 176.357 176.870 0.136 0.000 1.174 380 L CA 0.813 55.752 54.840 0.167 0.000 0.869 380 L CB 0.176 42.300 42.059 0.108 0.000 1.130 380 L HN 0.586 nan 8.230 nan 0.000 0.474 381 S N 3.274 119.054 115.700 0.135 0.000 2.550 381 S HA 0.904 5.372 4.470 -0.004 0.000 0.270 381 S C -0.926 173.771 174.600 0.163 0.000 1.145 381 S CA -0.423 57.854 58.200 0.129 0.000 0.852 381 S CB 1.618 64.898 63.200 0.134 0.000 1.119 381 S HN 1.006 nan 8.310 nan 0.000 0.465 382 A N 2.077 124.994 122.820 0.161 0.000 2.545 382 A HA 0.683 5.001 4.320 -0.004 0.000 0.300 382 A C -0.572 177.133 177.584 0.202 0.000 1.252 382 A CA -0.615 51.560 52.037 0.230 0.000 0.753 382 A CB 0.220 19.388 19.000 0.280 0.000 1.144 382 A HN 0.890 nan 8.150 nan 0.000 0.457 383 D N 1.087 121.623 120.400 0.226 0.000 2.712 383 D HA 0.813 5.450 4.640 -0.004 0.000 0.252 383 D C 0.206 176.648 176.300 0.236 0.000 1.123 383 D CA -0.242 53.869 54.000 0.185 0.000 1.109 383 D CB 1.505 42.397 40.800 0.153 0.000 1.313 383 D HN 1.451 nan 8.370 nan 0.000 0.629 384 G N -0.322 108.544 108.800 0.110 0.000 2.351 384 G HA2 0.242 4.199 3.960 -0.004 0.000 0.472 384 G HA3 0.242 4.199 3.960 -0.004 0.000 0.472 384 G C -3.274 171.554 174.900 -0.120 0.000 1.570 384 G CA -0.982 44.160 45.100 0.070 0.000 0.921 384 G HN 0.490 nan 8.290 nan 0.000 0.674 385 P HA 0.417 nan 4.420 nan 0.000 0.279 385 P C 0.257 177.491 177.300 -0.110 0.000 1.239 385 P CA -0.355 62.581 63.100 -0.275 0.000 0.789 385 P CB 0.956 32.407 31.700 -0.414 0.000 0.933 386 I N 4.429 124.968 120.570 -0.052 0.000 2.357 386 I HA 0.188 4.356 4.170 -0.004 0.000 0.300 386 I C 0.934 177.044 176.117 -0.011 0.000 1.159 386 I CA 0.152 61.481 61.300 0.048 0.000 1.339 386 I CB -0.820 37.238 38.000 0.095 0.000 1.458 386 I HN 0.375 nan 8.210 nan 0.000 0.577 387 R N 4.659 125.059 120.500 -0.168 0.000 2.664 387 R HA 0.548 4.886 4.340 -0.004 0.000 0.260 387 R C -3.296 172.542 176.300 -0.771 0.000 1.062 387 R CA -1.783 54.109 56.100 -0.347 0.000 0.902 387 R CB 0.298 30.483 30.300 -0.191 0.000 1.258 387 R HN -0.080 nan 8.270 nan 0.000 0.465 388 P HA 0.037 nan 4.420 nan 0.000 0.266 388 P C -1.956 175.093 177.300 -0.419 0.000 1.193 388 P CA -0.755 61.820 63.100 -0.875 0.000 0.770 388 P CB 0.255 31.731 31.700 -0.374 0.000 0.836 389 P HA 0.177 nan 4.420 nan 0.000 0.236 389 P C -1.012 176.248 177.300 -0.067 0.000 1.749 389 P CA -0.553 62.439 63.100 -0.179 0.000 0.994 389 P CB -0.367 31.298 31.700 -0.058 0.000 1.599 390 Y N -2.975 117.320 120.300 -0.008 0.000 3.059 390 Y HA -0.180 4.368 4.550 -0.004 0.000 0.171 390 Y C -0.017 175.900 175.900 0.027 0.000 1.717 390 Y CA -0.176 57.940 58.100 0.026 0.000 1.069 390 Y CB -2.549 35.943 38.460 0.054 0.000 1.470 390 Y HN -0.060 nan 8.280 nan 0.000 0.414 391 V N 0.254 120.173 119.914 0.009 0.000 2.370 391 V HA 0.861 4.979 4.120 -0.004 0.000 0.279 391 V C 0.538 176.569 176.094 -0.106 0.000 1.029 391 V CA -0.471 61.753 62.300 -0.126 0.000 0.870 391 V CB 1.683 33.379 31.823 -0.212 0.000 0.984 391 V HN 0.605 nan 8.190 nan 0.000 0.451 392 A N 4.258 126.995 122.820 -0.138 0.000 2.337 392 A HA 0.826 5.144 4.320 -0.004 0.000 0.329 392 A C -1.272 176.187 177.584 -0.209 0.000 1.146 392 A CA -0.498 51.550 52.037 0.018 0.000 0.800 392 A CB 0.723 19.928 19.000 0.341 0.000 1.220 392 A HN 0.723 nan 8.150 nan 0.000 0.472 393 Y N 1.582 121.938 120.300 0.093 0.000 2.434 393 Y HA 0.433 4.981 4.550 -0.003 0.000 0.341 393 Y C -0.083 175.889 175.900 0.120 0.000 0.965 393 Y CA -0.470 57.678 58.100 0.079 0.000 1.205 393 Y CB 1.440 39.963 38.460 0.104 0.000 1.121 393 Y HN 0.332 nan 8.280 nan 0.000 0.507 394 V N 4.796 124.824 119.914 0.189 0.000 2.304 394 V HA 0.441 4.559 4.120 -0.004 0.000 0.278 394 V C -0.611 175.593 176.094 0.183 0.000 1.018 394 V CA -0.717 61.721 62.300 0.232 0.000 0.814 394 V CB 0.625 32.641 31.823 0.320 0.000 1.021 394 V HN 0.740 nan 8.190 nan 0.000 0.440 395 Q N 3.390 123.299 119.800 0.181 0.000 2.320 395 Q HA 0.801 5.139 4.340 -0.004 0.000 0.272 395 Q C -0.329 175.777 176.000 0.176 0.000 1.023 395 Q CA -0.381 55.519 55.803 0.162 0.000 0.855 395 Q CB 2.911 31.727 28.738 0.130 0.000 1.367 395 Q HN 1.114 nan 8.270 nan 0.000 0.406 396 G N -0.228 108.678 108.800 0.177 0.000 2.343 396 G HA2 0.463 4.420 3.960 -0.004 0.000 0.465 396 G HA3 0.463 4.420 3.960 -0.004 0.000 0.465 396 G C -0.441 174.564 174.900 0.175 0.000 1.282 396 G CA 0.112 45.322 45.100 0.184 0.000 0.996 396 G HN 1.770 nan 8.290 nan 0.000 0.521 397 G N -1.569 107.349 108.800 0.197 0.000 2.897 397 G HA2 0.371 4.329 3.960 -0.004 0.000 0.392 397 G HA3 0.371 4.329 3.960 -0.004 0.000 0.392 397 G C 0.539 175.558 174.900 0.198 0.000 1.263 397 G CA 0.149 45.383 45.100 0.224 0.000 1.185 397 G HN 1.391 nan 8.290 nan 0.000 0.573 398 L N 0.547 121.898 121.223 0.213 0.000 2.376 398 L HA 0.183 4.521 4.340 -0.004 0.000 0.219 398 L C 1.637 178.586 176.870 0.131 0.000 1.133 398 L CA 1.637 56.566 54.840 0.149 0.000 0.816 398 L CB -0.153 41.980 42.059 0.122 0.000 0.933 398 L HN 0.775 nan 8.230 nan 0.000 0.449 399 T N -4.639 110.010 114.554 0.159 0.000 2.952 399 T HA 0.196 4.544 4.350 -0.004 0.000 0.305 399 T C 0.470 175.268 174.700 0.163 0.000 1.064 399 T CA -0.704 61.482 62.100 0.144 0.000 1.008 399 T CB 1.578 70.523 68.868 0.130 0.000 1.078 399 T HN 0.113 nan 8.240 nan 0.000 0.459 400 Y N 3.966 124.267 120.300 0.001 0.000 2.062 400 Y HA -0.204 4.344 4.550 -0.004 0.000 0.276 400 Y C 2.658 178.551 175.900 -0.011 0.000 1.189 400 Y CA 2.737 60.820 58.100 -0.028 0.000 1.130 400 Y CB -0.722 37.673 38.460 -0.108 0.000 0.959 400 Y HN 0.718 nan 8.280 nan 0.000 0.499 401 S N -0.953 114.763 115.700 0.027 0.000 2.400 401 S HA -0.268 4.200 4.470 -0.004 0.000 0.232 401 S C 1.982 176.552 174.600 -0.050 0.000 1.025 401 S CA 1.240 59.397 58.200 -0.071 0.000 0.993 401 S CB -0.694 62.533 63.200 0.045 0.000 0.808 401 S HN 0.757 nan 8.310 nan 0.000 0.478 402 H N 0.310 119.343 119.070 -0.062 0.000 2.293 402 H HA -0.076 4.478 4.556 -0.004 0.000 0.300 402 H C 2.044 177.342 175.328 -0.051 0.000 1.082 402 H CA 1.825 57.855 56.048 -0.031 0.000 1.308 402 H CB -0.148 29.630 29.762 0.027 0.000 1.375 402 H HN 0.229 nan 8.280 nan 0.000 0.495 403 V N 1.837 121.649 119.914 -0.169 0.000 2.231 403 V HA -0.288 3.829 4.120 -0.004 0.000 0.248 403 V C 2.744 178.747 176.094 -0.152 0.000 1.054 403 V CA 2.091 64.284 62.300 -0.178 0.000 1.015 403 V CB -0.653 31.134 31.823 -0.060 0.000 0.638 403 V HN 0.384 nan 8.190 nan 0.000 0.444 404 K N -0.148 120.020 120.400 -0.388 0.000 2.059 404 K HA -0.216 4.102 4.320 -0.004 0.000 0.212 404 K C 2.063 178.596 176.600 -0.110 0.000 1.050 404 K CA 2.196 58.202 56.287 -0.468 0.000 0.927 404 K CB -0.512 31.429 32.500 -0.931 0.000 0.714 404 K HN 0.473 nan 8.250 nan 0.000 0.447 405 I N 0.686 121.182 120.570 -0.123 0.000 2.226 405 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 405 I C 2.484 178.591 176.117 -0.017 0.000 1.100 405 I CA 1.138 62.417 61.300 -0.035 0.000 1.374 405 I CB -0.338 37.651 38.000 -0.018 0.000 1.057 405 I HN 0.157 nan 8.210 nan 0.000 0.413 406 A N 1.462 124.225 122.820 -0.095 0.000 1.859 406 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 406 A C 2.355 179.895 177.584 -0.074 0.000 1.198 406 A CA 2.311 54.261 52.037 -0.145 0.000 0.629 406 A CB -1.011 17.810 19.000 -0.298 0.000 0.830 406 A HN 0.613 nan 8.150 nan 0.000 0.446 407 I N -3.184 117.417 120.570 0.051 0.000 2.761 407 I HA -0.074 4.094 4.170 -0.004 0.000 0.261 407 I C 1.962 178.221 176.117 0.237 0.000 1.198 407 I CA 1.173 62.549 61.300 0.126 0.000 1.482 407 I CB -0.417 37.785 38.000 0.337 0.000 1.100 407 I HN 0.222 nan 8.210 nan 0.000 0.445 408 C N 1.115 120.595 119.300 0.301 0.000 2.456 408 C HA 0.016 4.474 4.460 -0.004 0.000 0.279 408 C C 2.932 178.019 174.990 0.161 0.000 1.427 408 C CA 1.262 60.469 59.018 0.314 0.000 1.778 408 C CB -1.236 26.651 27.740 0.245 0.000 1.842 408 C HN 0.640 nan 8.230 nan 0.000 0.531 409 S N 0.764 116.511 115.700 0.077 0.000 2.371 409 S HA 0.037 4.504 4.470 -0.004 0.000 0.221 409 S C 2.226 176.825 174.600 -0.001 0.000 1.036 409 S CA 0.980 59.203 58.200 0.039 0.000 0.965 409 S CB -0.418 62.793 63.200 0.018 0.000 0.845 409 S HN 0.680 nan 8.310 nan 0.000 0.475 410 A N 1.890 124.654 122.820 -0.093 0.000 1.851 410 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 410 A C 2.051 179.614 177.584 -0.035 0.000 1.195 410 A CA 1.597 53.516 52.037 -0.196 0.000 0.622 410 A CB -0.974 17.629 19.000 -0.662 0.000 0.831 410 A HN 0.389 nan 8.150 nan 0.000 0.444 411 I N 0.384 120.981 120.570 0.046 0.000 2.248 411 I HA -0.277 3.891 4.170 -0.004 0.000 0.248 411 I C 2.115 178.259 176.117 0.045 0.000 1.107 411 I CA 2.007 63.334 61.300 0.044 0.000 1.373 411 I CB -0.417 37.571 38.000 -0.020 0.000 1.055 411 I HN 0.470 nan 8.210 nan 0.000 0.418 412 D N 0.445 120.884 120.400 0.066 0.000 2.221 412 D HA -0.213 4.425 4.640 -0.004 0.000 0.204 412 D C 2.015 178.330 176.300 0.025 0.000 0.982 412 D CA 1.388 55.422 54.000 0.056 0.000 0.857 412 D CB 0.044 40.884 40.800 0.067 0.000 0.934 412 D HN 0.431 nan 8.370 nan 0.000 0.475 413 E N -0.756 119.446 120.200 0.004 0.000 2.170 413 E HA 0.059 4.407 4.350 -0.004 0.000 0.191 413 E C 1.790 178.378 176.600 -0.021 0.000 0.981 413 E CA 0.093 56.482 56.400 -0.018 0.000 0.830 413 E CB 0.107 29.780 29.700 -0.044 0.000 0.775 413 E HN 0.327 nan 8.360 nan 0.000 0.470 414 L N 1.143 122.359 121.223 -0.012 0.000 2.675 414 L HA -0.037 4.301 4.340 -0.004 0.000 0.238 414 L C 1.347 178.211 176.870 -0.011 0.000 1.155 414 L CA -0.083 54.748 54.840 -0.016 0.000 0.881 414 L CB 0.108 42.168 42.059 0.001 0.000 1.008 414 L HN 0.210 nan 8.230 nan 0.000 0.443 415 I N -0.757 119.812 120.570 -0.002 0.000 3.300 415 I HA 0.081 4.249 4.170 -0.004 0.000 0.279 415 I C 1.599 177.714 176.117 -0.003 0.000 1.172 415 I CA 0.608 61.910 61.300 0.003 0.000 1.431 415 I CB -0.653 37.357 38.000 0.018 0.000 1.240 415 I HN 0.110 nan 8.210 nan 0.000 0.453 416 E N 0.000 120.197 120.200 -0.006 0.000 2.725 416 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 416 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 416 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440