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 1uet_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVEEILEKAL ELVIPDEEEV RKGREAEEEL RRRLDELGVE YVFVGSYARN DATA SEQUENCE TWLKGSLEID VFLLFPEEFS KEELRERGLE IGKAVLDXXX XXXXEHPYVH DATA SEQUENCE GVVKGVEVDV VPCYKLKEPK NIKSAVDRTP FHHKWLEGRI KGKENEVRLL DATA SEQUENCE KGFLKANGIY GAEYKVRGFS GYLCELLIVF YGSFLETVKN ARRWTRRTVI DATA SEQUENCE DVAKGEVRKG EEFFVVDPVD EKRNVAANLS LDNLARFVHL CREFMEAPSL DATA SEQUENCE GFFKPKHPLE IEPERLRKIV EERGTAVFAV KFRKPDIVDD NLYPQLERAS DATA SEQUENCE RKIFEFLERE NFMPLRSAFK ASEEFCYLLF ECQIKEISRV FRRMGPQFED DATA SEQUENCE ERNVKKFLSR NRAFRPFIEN GRWWAFEMRK FTTPEEGVRS YASTHWHTLG DATA SEQUENCE KNVGESIREY FEIISGEKLF KEPVTAELCE MMGVKD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 3 V N 3.048 122.940 119.914 -0.038 0.000 2.233 3 V HA -0.312 3.806 4.120 -0.004 0.000 0.252 3 V C 2.153 178.284 176.094 0.061 0.000 1.063 3 V CA 2.552 64.850 62.300 -0.003 0.000 1.032 3 V CB -0.644 31.167 31.823 -0.020 0.000 0.645 3 V HN 0.369 nan 8.190 nan 0.000 0.446 4 E N -0.285 119.935 120.200 0.033 0.000 2.160 4 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 4 E C 2.173 178.782 176.600 0.015 0.000 0.991 4 E CA 1.146 57.563 56.400 0.029 0.000 0.810 4 E CB -0.372 29.335 29.700 0.010 0.000 0.742 4 E HN 0.644 nan 8.360 nan 0.000 0.466 5 E N 0.471 120.676 120.200 0.008 0.000 2.107 5 E HA -0.022 4.325 4.350 -0.004 0.000 0.191 5 E C 2.357 178.956 176.600 -0.001 0.000 0.982 5 E CA 0.249 56.648 56.400 -0.003 0.000 0.809 5 E CB -0.145 29.552 29.700 -0.005 0.000 0.756 5 E HN 0.343 nan 8.360 nan 0.000 0.459 6 I N 0.674 121.263 120.570 0.033 0.000 2.226 6 I HA -0.268 3.899 4.170 -0.004 0.000 0.245 6 I C 2.025 178.130 176.117 -0.020 0.000 1.100 6 I CA 0.625 61.961 61.300 0.059 0.000 1.374 6 I CB -0.166 37.938 38.000 0.174 0.000 1.057 6 I HN 0.076 nan 8.210 nan 0.000 0.413 7 L N 0.471 121.692 121.223 -0.003 0.000 2.191 7 L HA -0.195 4.143 4.340 -0.004 0.000 0.212 7 L C 2.422 179.178 176.870 -0.190 0.000 1.103 7 L CA 1.615 56.375 54.840 -0.135 0.000 0.769 7 L CB -0.961 41.090 42.059 -0.012 0.000 0.908 7 L HN 0.282 nan 8.230 nan 0.000 0.438 8 E N -0.271 119.864 120.200 -0.109 0.000 2.072 8 E HA -0.213 4.135 4.350 -0.004 0.000 0.191 8 E C 2.022 178.546 176.600 -0.128 0.000 0.985 8 E CA 1.040 57.378 56.400 -0.103 0.000 0.801 8 E CB 0.148 29.812 29.700 -0.061 0.000 0.750 8 E HN 0.434 nan 8.360 nan 0.000 0.452 9 K N -0.083 120.243 120.400 -0.124 0.000 2.155 9 K HA -0.022 4.295 4.320 -0.004 0.000 0.203 9 K C 2.101 178.583 176.600 -0.198 0.000 1.052 9 K CA 0.765 56.980 56.287 -0.119 0.000 0.948 9 K CB 0.007 32.465 32.500 -0.070 0.000 0.728 9 K HN 0.086 nan 8.250 nan 0.000 0.448 10 A N 1.627 124.234 122.820 -0.355 0.000 1.972 10 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 10 A C 2.059 179.387 177.584 -0.427 0.000 1.169 10 A CA 1.072 52.738 52.037 -0.619 0.000 0.635 10 A CB -0.600 17.512 19.000 -1.480 0.000 0.810 10 A HN 0.157 nan 8.150 nan 0.000 0.446 11 L N -0.724 120.308 121.223 -0.318 0.000 2.127 11 L HA -0.210 4.128 4.340 -0.004 0.000 0.211 11 L C 2.308 179.079 176.870 -0.165 0.000 1.089 11 L CA 1.516 56.220 54.840 -0.226 0.000 0.757 11 L CB -0.569 41.386 42.059 -0.172 0.000 0.899 11 L HN 0.474 nan 8.230 nan 0.000 0.434 12 E N -0.139 119.977 120.200 -0.140 0.000 2.418 12 E HA -0.110 4.237 4.350 -0.004 0.000 0.197 12 E C 2.086 178.639 176.600 -0.078 0.000 1.026 12 E CA 0.582 56.927 56.400 -0.093 0.000 0.862 12 E CB 0.141 29.798 29.700 -0.071 0.000 0.799 12 E HN 0.531 nan 8.360 nan 0.000 0.518 13 L N -0.264 120.901 121.223 -0.097 0.000 2.408 13 L HA 0.016 4.354 4.340 -0.004 0.000 0.215 13 L C 2.209 179.050 176.870 -0.049 0.000 1.081 13 L CA 0.201 55.009 54.840 -0.053 0.000 0.840 13 L CB 0.196 42.238 42.059 -0.029 0.000 1.002 13 L HN 0.096 nan 8.230 nan 0.000 0.468 14 V N -3.353 116.503 119.914 -0.097 0.000 3.125 14 V HA 0.199 4.316 4.120 -0.004 0.000 0.249 14 V C 1.146 177.159 176.094 -0.135 0.000 1.113 14 V CA -0.042 62.198 62.300 -0.100 0.000 1.106 14 V CB -0.049 31.696 31.823 -0.129 0.000 0.768 14 V HN 0.068 nan 8.190 nan 0.000 0.468 15 I N 2.830 123.312 120.570 -0.146 0.000 2.371 15 I HA 0.351 4.518 4.170 -0.004 0.000 0.290 15 I C -2.272 173.759 176.117 -0.144 0.000 1.028 15 I CA -1.913 59.277 61.300 -0.183 0.000 1.345 15 I CB 1.096 38.999 38.000 -0.162 0.000 1.407 15 I HN 0.099 nan 8.210 nan 0.000 0.501 16 P HA -0.016 nan 4.420 nan 0.000 0.267 16 P C -1.278 176.019 177.300 -0.005 0.000 1.200 16 P CA -0.126 62.944 63.100 -0.050 0.000 0.772 16 P CB 0.298 31.975 31.700 -0.038 0.000 0.855 17 D N 0.356 120.786 120.400 0.050 0.000 2.249 17 D HA 0.078 4.715 4.640 -0.004 0.000 0.246 17 D C 0.851 177.195 176.300 0.072 0.000 1.114 17 D CA -0.703 53.322 54.000 0.042 0.000 0.854 17 D CB 0.336 41.157 40.800 0.036 0.000 1.132 17 D HN 0.417 nan 8.370 nan 0.000 0.461 18 E N 2.254 122.489 120.200 0.057 0.000 2.661 18 E HA -0.495 3.852 4.350 -0.004 0.000 0.250 18 E C 1.146 177.799 176.600 0.089 0.000 1.059 18 E CA 2.287 58.729 56.400 0.069 0.000 1.381 18 E CB -0.688 29.039 29.700 0.044 0.000 1.255 18 E HN 0.755 nan 8.360 nan 0.000 0.469 19 E N 0.697 120.943 120.200 0.076 0.000 2.265 19 E HA -0.211 4.137 4.350 -0.004 0.000 0.196 19 E C 2.152 178.809 176.600 0.094 0.000 0.996 19 E CA 1.415 57.859 56.400 0.073 0.000 0.832 19 E CB -0.144 29.589 29.700 0.056 0.000 0.756 19 E HN 0.658 nan 8.360 nan 0.000 0.491 20 E N 0.220 120.500 120.200 0.133 0.000 2.307 20 E HA -0.037 4.311 4.350 -0.004 0.000 0.195 20 E C 1.842 178.588 176.600 0.243 0.000 0.975 20 E CA 0.350 56.850 56.400 0.167 0.000 0.878 20 E CB 0.120 29.945 29.700 0.207 0.000 0.845 20 E HN 0.004 nan 8.360 nan 0.000 0.488 21 V N 2.378 122.468 119.914 0.294 0.000 2.809 21 V HA -0.185 3.932 4.120 -0.004 0.000 0.256 21 V C 2.629 178.875 176.094 0.254 0.000 1.080 21 V CA 1.983 64.520 62.300 0.396 0.000 1.102 21 V CB -0.875 31.127 31.823 0.298 0.000 0.705 21 V HN 0.394 nan 8.190 nan 0.000 0.475 22 R N 0.976 121.572 120.500 0.160 0.000 2.075 22 R HA -0.065 4.272 4.340 -0.004 0.000 0.226 22 R C 2.148 178.493 176.300 0.076 0.000 1.114 22 R CA 1.200 57.363 56.100 0.106 0.000 0.972 22 R CB -0.446 29.899 30.300 0.075 0.000 0.869 22 R HN 0.341 nan 8.270 nan 0.000 0.437 23 K N 0.716 121.151 120.400 0.059 0.000 2.063 23 K HA -0.060 4.258 4.320 -0.004 0.000 0.208 23 K C 2.251 178.823 176.600 -0.047 0.000 1.048 23 K CA 1.566 57.856 56.287 0.005 0.000 0.928 23 K CB -0.364 32.133 32.500 -0.003 0.000 0.713 23 K HN 0.460 nan 8.250 nan 0.000 0.442 24 G N 2.571 111.340 108.800 -0.052 0.000 2.459 24 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.217 24 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.217 24 G C 1.517 176.373 174.900 -0.073 0.000 1.183 24 G CA 1.186 46.150 45.100 -0.226 0.000 0.776 24 G HN 0.365 nan 8.290 nan 0.000 0.552 25 R N 0.231 120.807 120.500 0.127 0.000 2.080 25 R HA -0.061 4.277 4.340 -0.004 0.000 0.236 25 R C 2.099 178.434 176.300 0.059 0.000 1.137 25 R CA 1.717 57.903 56.100 0.144 0.000 0.943 25 R CB -0.719 29.662 30.300 0.135 0.000 0.846 25 R HN 0.223 nan 8.270 nan 0.000 0.431 26 E N 1.424 121.643 120.200 0.031 0.000 2.049 26 E HA -0.205 4.143 4.350 -0.004 0.000 0.198 26 E C 2.227 178.823 176.600 -0.006 0.000 1.007 26 E CA 1.783 58.190 56.400 0.012 0.000 0.809 26 E CB -0.473 29.230 29.700 0.004 0.000 0.749 26 E HN 0.559 nan 8.360 nan 0.000 0.450 27 A N 1.345 124.140 122.820 -0.041 0.000 1.933 27 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 27 A C 2.153 179.729 177.584 -0.014 0.000 1.175 27 A CA 1.823 53.824 52.037 -0.059 0.000 0.628 27 A CB -0.497 18.426 19.000 -0.127 0.000 0.814 27 A HN 0.352 nan 8.150 nan 0.000 0.444 28 E N -0.055 120.146 120.200 0.001 0.000 2.031 28 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 28 E C 1.924 178.569 176.600 0.076 0.000 0.994 28 E CA 1.402 57.864 56.400 0.104 0.000 0.800 28 E CB -0.203 29.560 29.700 0.104 0.000 0.752 28 E HN 0.728 nan 8.360 nan 0.000 0.447 29 E N 0.179 120.402 120.200 0.039 0.000 2.049 29 E HA -0.264 4.083 4.350 -0.004 0.000 0.198 29 E C 2.122 178.745 176.600 0.039 0.000 1.007 29 E CA 1.492 57.912 56.400 0.033 0.000 0.809 29 E CB -0.114 29.602 29.700 0.026 0.000 0.749 29 E HN 0.184 nan 8.360 nan 0.000 0.450 30 E N 0.903 121.118 120.200 0.026 0.000 2.085 30 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 30 E C 1.902 178.509 176.600 0.011 0.000 0.994 30 E CA 0.754 57.162 56.400 0.013 0.000 0.801 30 E CB -0.234 29.464 29.700 -0.004 0.000 0.743 30 E HN 0.139 nan 8.360 nan 0.000 0.453 31 L N 0.592 121.831 121.223 0.026 0.000 2.093 31 L HA -0.048 4.290 4.340 -0.004 0.000 0.208 31 L C 2.100 178.965 176.870 -0.008 0.000 1.085 31 L CA 1.710 56.551 54.840 0.003 0.000 0.755 31 L CB -0.367 41.714 42.059 0.036 0.000 0.904 31 L HN 0.029 nan 8.230 nan 0.000 0.435 32 R N -0.910 119.641 120.500 0.085 0.000 2.075 32 R HA -0.143 4.195 4.340 -0.004 0.000 0.232 32 R C 2.425 178.776 176.300 0.086 0.000 1.126 32 R CA 1.461 57.631 56.100 0.117 0.000 0.963 32 R CB -0.416 29.994 30.300 0.183 0.000 0.858 32 R HN 0.341 nan 8.270 nan 0.000 0.435 33 R N 1.184 121.719 120.500 0.058 0.000 2.080 33 R HA -0.162 4.175 4.340 -0.004 0.000 0.236 33 R C 2.199 178.517 176.300 0.030 0.000 1.137 33 R CA 1.768 57.896 56.100 0.047 0.000 0.943 33 R CB -0.042 30.276 30.300 0.029 0.000 0.846 33 R HN 0.162 nan 8.270 nan 0.000 0.431 34 R N 0.124 120.624 120.500 -0.000 0.000 2.081 34 R HA -0.105 4.233 4.340 -0.004 0.000 0.235 34 R C 2.467 178.753 176.300 -0.023 0.000 1.131 34 R CA 1.501 57.590 56.100 -0.017 0.000 0.960 34 R CB -0.403 29.873 30.300 -0.040 0.000 0.856 34 R HN 0.277 nan 8.270 nan 0.000 0.436 35 L N 0.709 121.889 121.223 -0.071 0.000 2.027 35 L HA -0.188 4.149 4.340 -0.004 0.000 0.206 35 L C 1.877 178.807 176.870 0.101 0.000 1.074 35 L CA 1.149 55.934 54.840 -0.091 0.000 0.745 35 L CB -0.463 41.287 42.059 -0.516 0.000 0.898 35 L HN 0.148 nan 8.230 nan 0.000 0.433 36 D N 0.202 120.699 120.400 0.162 0.000 2.092 36 D HA -0.210 4.427 4.640 -0.004 0.000 0.193 36 D C 2.052 178.417 176.300 0.109 0.000 0.994 36 D CA 1.259 55.370 54.000 0.185 0.000 0.828 36 D CB -0.177 40.719 40.800 0.159 0.000 0.963 36 D HN 0.361 nan 8.370 nan 0.000 0.450 37 E N -0.245 119.998 120.200 0.072 0.000 2.187 37 E HA -0.182 4.165 4.350 -0.004 0.000 0.199 37 E C 1.577 178.207 176.600 0.050 0.000 1.004 37 E CA 0.584 57.014 56.400 0.050 0.000 0.813 37 E CB -0.006 29.713 29.700 0.032 0.000 0.736 37 E HN 0.167 nan 8.360 nan 0.000 0.468 38 L N -0.569 120.688 121.223 0.056 0.000 2.591 38 L HA 0.142 4.479 4.340 -0.004 0.000 0.228 38 L C 1.252 178.170 176.870 0.080 0.000 1.133 38 L CA 0.818 55.692 54.840 0.057 0.000 0.880 38 L CB -0.313 41.776 42.059 0.050 0.000 1.033 38 L HN 0.149 nan 8.230 nan 0.000 0.450 39 G N 0.064 108.921 108.800 0.095 0.000 2.273 39 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.280 39 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.280 39 G C 0.192 175.175 174.900 0.137 0.000 1.047 39 G CA 0.308 45.470 45.100 0.103 0.000 0.869 39 G HN 0.148 nan 8.290 nan 0.000 0.502 40 V N -0.030 119.998 119.914 0.189 0.000 2.546 40 V HA 0.332 4.449 4.120 -0.004 0.000 0.284 40 V C 0.677 176.945 176.094 0.289 0.000 1.050 40 V CA -0.466 61.978 62.300 0.240 0.000 0.981 40 V CB 1.587 33.542 31.823 0.221 0.000 0.990 40 V HN 0.475 nan 8.190 nan 0.000 0.474 41 E N 4.968 125.282 120.200 0.189 0.000 2.152 41 E HA 0.504 4.852 4.350 -0.004 0.000 0.285 41 E C -1.200 175.447 176.600 0.078 0.000 1.043 41 E CA -0.156 56.281 56.400 0.061 0.000 0.839 41 E CB 0.797 30.527 29.700 0.050 0.000 1.069 41 E HN 0.683 nan 8.360 nan 0.000 0.399 42 Y N -0.404 119.896 120.300 -0.001 0.000 2.670 42 Y HA 0.741 5.289 4.550 -0.004 0.000 0.334 42 Y C -1.486 174.448 175.900 0.058 0.000 1.185 42 Y CA -1.433 56.664 58.100 -0.006 0.000 1.053 42 Y CB 1.263 39.721 38.460 -0.003 0.000 1.298 42 Y HN 0.238 nan 8.280 nan 0.000 0.459 43 V N 1.997 122.067 119.914 0.260 0.000 2.817 43 V HA 0.532 4.649 4.120 -0.004 0.000 0.303 43 V C -1.901 174.340 176.094 0.245 0.000 1.151 43 V CA -0.932 61.497 62.300 0.214 0.000 0.929 43 V CB 1.556 33.407 31.823 0.046 0.000 1.030 43 V HN 0.681 nan 8.190 nan 0.000 0.427 44 F N 5.877 125.844 119.950 0.028 0.000 2.467 44 F HA 0.447 4.972 4.527 -0.004 0.000 0.362 44 F C 1.065 176.659 175.800 -0.344 0.000 1.090 44 F CA 0.509 58.489 58.000 -0.033 0.000 1.202 44 F CB 1.802 40.837 39.000 0.059 0.000 1.113 44 F HN 0.469 nan 8.300 nan 0.000 0.541 45 V N 0.798 120.571 119.914 -0.234 0.000 3.330 45 V HA 0.530 4.648 4.120 -0.004 0.000 0.309 45 V C 0.743 176.708 176.094 -0.216 0.000 1.481 45 V CA 0.245 62.247 62.300 -0.497 0.000 1.068 45 V CB -0.151 31.325 31.823 -0.578 0.000 0.935 45 V HN 0.678 nan 8.190 nan 0.000 0.453 46 G N 0.197 108.975 108.800 -0.037 0.000 2.535 46 G HA2 0.319 4.276 3.960 -0.004 0.000 0.282 46 G HA3 0.319 4.276 3.960 -0.004 0.000 0.282 46 G C 0.864 175.866 174.900 0.171 0.000 1.350 46 G CA 0.417 45.563 45.100 0.076 0.000 1.039 46 G HN 0.257 nan 8.290 nan 0.000 0.509 47 S N -1.747 114.092 115.700 0.231 0.000 2.423 47 S HA -0.174 4.293 4.470 -0.004 0.000 0.231 47 S C 1.895 176.744 174.600 0.415 0.000 1.014 47 S CA 1.563 59.954 58.200 0.319 0.000 0.965 47 S CB -0.505 62.914 63.200 0.365 0.000 0.785 47 S HN 0.565 nan 8.310 nan 0.000 0.495 48 Y N 2.080 122.513 120.300 0.222 0.000 2.163 48 Y HA 0.046 4.593 4.550 -0.004 0.000 0.288 48 Y C 2.359 178.412 175.900 0.254 0.000 1.136 48 Y CA 1.213 59.397 58.100 0.140 0.000 1.147 48 Y CB -1.044 37.309 38.460 -0.178 0.000 0.987 48 Y HN 0.273 nan 8.280 nan 0.000 0.509 49 A N 0.596 123.458 122.820 0.070 0.000 2.024 49 A HA -0.171 4.146 4.320 -0.004 0.000 0.220 49 A C 2.076 179.684 177.584 0.039 0.000 1.164 49 A CA 1.801 53.836 52.037 -0.004 0.000 0.643 49 A CB -0.495 18.551 19.000 0.077 0.000 0.806 49 A HN 0.572 nan 8.150 nan 0.000 0.451 50 R N -1.613 118.970 120.500 0.138 0.000 2.468 50 R HA 0.110 4.448 4.340 -0.004 0.000 0.280 50 R C 0.257 176.624 176.300 0.112 0.000 0.963 50 R CA 0.265 56.453 56.100 0.147 0.000 1.083 50 R CB -0.057 30.366 30.300 0.205 0.000 1.200 50 R HN 0.507 nan 8.270 nan 0.000 0.541 51 N N 1.382 120.169 118.700 0.145 0.000 2.716 51 N HA -0.177 4.560 4.740 -0.004 0.000 0.250 51 N C 0.118 175.627 175.510 -0.002 0.000 1.033 51 N CA 1.377 54.493 53.050 0.111 0.000 0.727 51 N CB -0.802 37.674 38.487 -0.018 0.000 0.950 51 N HN 0.421 nan 8.380 nan 0.000 0.541 52 T N -3.998 110.641 114.554 0.141 0.000 3.085 52 T HA 0.211 4.559 4.350 -0.004 0.000 0.264 52 T C 0.407 175.180 174.700 0.121 0.000 1.019 52 T CA -0.255 61.893 62.100 0.079 0.000 0.910 52 T CB -0.613 68.338 68.868 0.139 0.000 1.059 52 T HN 0.429 nan 8.240 nan 0.000 0.542 53 W N 1.910 123.262 121.300 0.087 0.000 2.238 53 W HA 0.662 5.320 4.660 -0.004 0.000 0.321 53 W C -0.376 176.183 176.519 0.067 0.000 1.293 53 W CA -2.007 55.401 57.345 0.106 0.000 1.204 53 W CB 0.315 29.870 29.460 0.159 0.000 1.167 53 W HN 0.010 nan 8.180 nan 0.000 0.553 54 L N 4.917 126.233 121.223 0.154 0.000 2.456 54 L HA 0.145 4.483 4.340 -0.004 0.000 0.272 54 L C 0.915 177.851 176.870 0.109 0.000 1.189 54 L CA -0.294 54.561 54.840 0.025 0.000 0.846 54 L CB 0.306 42.373 42.059 0.015 0.000 1.111 54 L HN 0.646 nan 8.230 nan 0.000 0.475 55 K N 3.994 124.391 120.400 -0.005 0.000 2.504 55 K HA 0.167 4.485 4.320 -0.004 0.000 0.278 55 K C 0.915 177.608 176.600 0.155 0.000 1.025 55 K CA 1.001 57.325 56.287 0.061 0.000 1.093 55 K CB -0.251 32.252 32.500 0.004 0.000 0.873 55 K HN 0.979 nan 8.250 nan 0.000 0.483 56 G N 2.272 111.209 108.800 0.228 0.000 2.159 56 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.256 56 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.256 56 G C 0.369 175.394 174.900 0.208 0.000 0.977 56 G CA 0.461 45.676 45.100 0.191 0.000 0.652 56 G HN 0.610 nan 8.290 nan 0.000 0.531 57 S N -0.625 115.261 115.700 0.310 0.000 2.754 57 S HA 0.481 4.949 4.470 -0.004 0.000 0.247 57 S C 0.680 175.397 174.600 0.196 0.000 1.031 57 S CA 0.097 58.458 58.200 0.268 0.000 1.014 57 S CB -0.170 63.217 63.200 0.311 0.000 0.918 57 S HN 1.063 nan 8.310 nan 0.000 0.519 58 L N 3.881 125.146 121.223 0.069 0.000 2.540 58 L HA 0.332 4.669 4.340 -0.004 0.000 0.276 58 L C -0.114 176.615 176.870 -0.236 0.000 1.212 58 L CA 1.153 55.774 54.840 -0.364 0.000 0.893 58 L CB 0.018 41.889 42.059 -0.314 0.000 1.138 58 L HN 0.542 nan 8.230 nan 0.000 0.491 59 E N 4.411 124.432 120.200 -0.298 0.000 2.388 59 E HA 0.504 4.852 4.350 -0.004 0.000 0.281 59 E C -1.611 174.882 176.600 -0.179 0.000 1.046 59 E CA -0.857 55.444 56.400 -0.165 0.000 0.825 59 E CB 0.786 30.464 29.700 -0.035 0.000 1.243 59 E HN 0.502 nan 8.360 nan 0.000 0.438 60 I N 1.599 122.076 120.570 -0.155 0.000 2.433 60 I HA 0.358 4.526 4.170 -0.004 0.000 0.292 60 I C -1.151 174.907 176.117 -0.099 0.000 1.001 60 I CA -1.050 60.170 61.300 -0.133 0.000 1.119 60 I CB 1.758 39.620 38.000 -0.231 0.000 1.289 60 I HN 0.454 nan 8.210 nan 0.000 0.438 61 D N 6.205 126.569 120.400 -0.061 0.000 2.441 61 D HA 0.353 4.990 4.640 -0.004 0.000 0.231 61 D C -0.628 175.612 176.300 -0.099 0.000 1.073 61 D CA -0.086 53.905 54.000 -0.015 0.000 0.850 61 D CB 2.189 43.032 40.800 0.070 0.000 1.062 61 D HN 0.017 nan 8.370 nan 0.000 0.524 62 V N 3.647 123.461 119.914 -0.167 0.000 2.384 62 V HA 0.378 4.496 4.120 -0.004 0.000 0.287 62 V C -0.395 175.729 176.094 0.049 0.000 1.020 62 V CA -0.724 61.428 62.300 -0.247 0.000 0.850 62 V CB 0.733 32.226 31.823 -0.550 0.000 0.987 62 V HN 0.276 nan 8.190 nan 0.000 0.436 63 F N 4.821 124.660 119.950 -0.185 0.000 2.421 63 F HA 0.592 5.117 4.527 -0.004 0.000 0.337 63 F C 0.194 175.890 175.800 -0.173 0.000 1.105 63 F CA -1.112 56.787 58.000 -0.169 0.000 1.049 63 F CB 1.543 40.455 39.000 -0.145 0.000 1.139 63 F HN 0.213 nan 8.300 nan 0.000 0.479 64 L N 5.025 126.117 121.223 -0.218 0.000 2.272 64 L HA 0.411 4.748 4.340 -0.004 0.000 0.289 64 L C -0.596 175.863 176.870 -0.684 0.000 1.032 64 L CA -0.667 53.908 54.840 -0.442 0.000 0.810 64 L CB 0.983 42.651 42.059 -0.651 0.000 1.205 64 L HN 0.385 nan 8.230 nan 0.000 0.422 65 L N 4.540 125.485 121.223 -0.463 0.000 2.315 65 L HA 0.423 4.761 4.340 -0.004 0.000 0.283 65 L C -0.531 176.206 176.870 -0.221 0.000 1.089 65 L CA 0.367 55.037 54.840 -0.284 0.000 0.833 65 L CB -0.095 41.918 42.059 -0.076 0.000 1.170 65 L HN 0.445 nan 8.230 nan 0.000 0.442 66 F N 3.556 123.486 119.950 -0.034 0.000 2.599 66 F HA 0.383 4.908 4.527 -0.004 0.000 0.311 66 F C -1.901 173.941 175.800 0.070 0.000 1.076 66 F CA -1.708 56.260 58.000 -0.054 0.000 0.937 66 F CB 2.460 41.347 39.000 -0.189 0.000 1.282 66 F HN 0.266 nan 8.300 nan 0.000 0.460 67 P HA 0.008 nan 4.420 nan 0.000 0.214 67 P C -0.335 177.225 177.300 0.433 0.000 1.119 67 P CA 0.307 63.647 63.100 0.401 0.000 0.921 67 P CB 0.216 32.052 31.700 0.226 0.000 0.820 68 E N 1.145 121.479 120.200 0.223 0.000 2.478 68 E HA -0.146 4.202 4.350 -0.004 0.000 0.262 68 E C 0.781 177.556 176.600 0.291 0.000 1.243 68 E CA 0.255 56.764 56.400 0.182 0.000 1.039 68 E CB 0.696 30.422 29.700 0.043 0.000 0.983 68 E HN 0.219 nan 8.360 nan 0.000 0.479 69 E N 0.043 120.386 120.200 0.238 0.000 2.030 69 E HA -0.053 4.295 4.350 -0.004 0.000 0.189 69 E C -0.145 176.599 176.600 0.239 0.000 0.974 69 E CA 0.231 56.804 56.400 0.288 0.000 0.807 69 E CB 0.144 29.986 29.700 0.237 0.000 0.771 69 E HN 0.404 nan 8.360 nan 0.000 0.451 70 F N 0.544 120.515 119.950 0.036 0.000 2.334 70 F HA 0.243 4.768 4.527 -0.004 0.000 0.367 70 F C 0.383 176.152 175.800 -0.052 0.000 1.115 70 F CA -0.191 57.810 58.000 0.000 0.000 1.116 70 F CB 1.678 40.678 39.000 0.000 0.000 1.230 70 F HN -0.118 nan 8.300 nan 0.000 0.484 71 S N 4.005 119.533 115.700 -0.287 0.000 2.960 71 S HA 0.052 4.520 4.470 -0.004 0.000 0.256 71 S C 1.718 176.148 174.600 -0.283 0.000 1.017 71 S CA -0.315 57.724 58.200 -0.269 0.000 1.144 71 S CB -0.173 62.789 63.200 -0.396 0.000 1.109 71 S HN 0.748 nan 8.310 nan 0.000 0.638 72 K N 1.805 121.873 120.400 -0.553 0.000 2.228 72 K HA -0.194 4.123 4.320 -0.004 0.000 0.205 72 K C 1.605 178.072 176.600 -0.221 0.000 1.045 72 K CA 2.189 58.191 56.287 -0.475 0.000 0.931 72 K CB -0.091 31.899 32.500 -0.849 0.000 0.727 72 K HN 0.773 nan 8.250 nan 0.000 0.458 73 E N -0.516 119.591 120.200 -0.155 0.000 2.216 73 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 73 E C 1.840 178.411 176.600 -0.047 0.000 0.973 73 E CA 0.379 56.751 56.400 -0.047 0.000 0.851 73 E CB -0.189 29.526 29.700 0.027 0.000 0.804 73 E HN 0.405 nan 8.360 nan 0.000 0.477 74 E N 1.226 121.375 120.200 -0.085 0.000 2.204 74 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 74 E C 2.113 178.726 176.600 0.022 0.000 0.990 74 E CA 0.688 57.034 56.400 -0.089 0.000 0.821 74 E CB 0.034 29.564 29.700 -0.284 0.000 0.750 74 E HN 0.365 nan 8.360 nan 0.000 0.477 75 L N 0.403 121.666 121.223 0.067 0.000 2.162 75 L HA -0.035 4.303 4.340 -0.004 0.000 0.205 75 L C 2.284 179.159 176.870 0.009 0.000 1.086 75 L CA 0.722 55.621 54.840 0.098 0.000 0.778 75 L CB -0.096 42.005 42.059 0.071 0.000 0.928 75 L HN -0.053 nan 8.230 nan 0.000 0.446 76 R N 0.517 121.005 120.500 -0.019 0.000 2.103 76 R HA -0.150 4.187 4.340 -0.004 0.000 0.242 76 R C 2.057 178.342 176.300 -0.025 0.000 1.142 76 R CA 1.446 57.526 56.100 -0.033 0.000 0.960 76 R CB -0.964 29.317 30.300 -0.032 0.000 0.858 76 R HN 0.498 nan 8.270 nan 0.000 0.439 77 E N 0.666 120.857 120.200 -0.014 0.000 1.998 77 E HA -0.128 4.219 4.350 -0.004 0.000 0.196 77 E C 2.114 178.708 176.600 -0.010 0.000 1.003 77 E CA 0.917 57.310 56.400 -0.011 0.000 0.829 77 E CB -0.450 29.246 29.700 -0.007 0.000 0.777 77 E HN 0.302 nan 8.360 nan 0.000 0.460 78 R N 0.180 120.686 120.500 0.009 0.000 2.133 78 R HA -0.194 4.144 4.340 -0.004 0.000 0.245 78 R C 2.515 178.795 176.300 -0.034 0.000 1.137 78 R CA 1.660 57.763 56.100 0.004 0.000 0.947 78 R CB -1.017 29.311 30.300 0.045 0.000 0.865 78 R HN 0.320 nan 8.270 nan 0.000 0.437 79 G N 1.367 110.142 108.800 -0.042 0.000 2.459 79 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.217 79 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.217 79 G C 1.340 176.199 174.900 -0.069 0.000 1.183 79 G CA 0.595 45.654 45.100 -0.069 0.000 0.776 79 G HN 0.209 nan 8.290 nan 0.000 0.552 80 L N 0.722 121.911 121.223 -0.056 0.000 2.191 80 L HA -0.001 4.337 4.340 -0.004 0.000 0.212 80 L C 2.380 179.220 176.870 -0.049 0.000 1.103 80 L CA 1.835 56.643 54.840 -0.054 0.000 0.769 80 L CB -0.327 41.705 42.059 -0.044 0.000 0.908 80 L HN 0.189 nan 8.230 nan 0.000 0.438 81 E N -0.169 120.006 120.200 -0.042 0.000 2.170 81 E HA -0.035 4.312 4.350 -0.004 0.000 0.191 81 E C 2.157 178.729 176.600 -0.046 0.000 0.981 81 E CA 1.478 57.856 56.400 -0.037 0.000 0.830 81 E CB -0.207 29.479 29.700 -0.024 0.000 0.775 81 E HN 0.785 nan 8.360 nan 0.000 0.470 82 I N -1.965 118.569 120.570 -0.061 0.000 3.427 82 I HA 0.267 4.434 4.170 -0.004 0.000 0.288 82 I C 1.057 177.124 176.117 -0.084 0.000 1.249 82 I CA 0.119 61.374 61.300 -0.074 0.000 1.421 82 I CB 0.049 37.987 38.000 -0.102 0.000 1.086 82 I HN -0.208 nan 8.210 nan 0.000 0.448 83 G N 1.452 110.199 108.800 -0.088 0.000 2.338 83 G HA2 0.269 4.227 3.960 -0.004 0.000 0.298 83 G HA3 0.269 4.227 3.960 -0.004 0.000 0.298 83 G C 0.345 175.194 174.900 -0.085 0.000 1.140 83 G CA -0.499 44.540 45.100 -0.100 0.000 0.860 83 G HN 0.120 nan 8.290 nan 0.000 0.470 84 K N 0.923 121.272 120.400 -0.084 0.000 2.097 84 K HA 0.029 4.347 4.320 -0.004 0.000 0.206 84 K C 1.151 177.708 176.600 -0.070 0.000 1.049 84 K CA 1.444 57.690 56.287 -0.069 0.000 0.933 84 K CB 0.072 32.534 32.500 -0.064 0.000 0.717 84 K HN 0.532 nan 8.250 nan 0.000 0.442 85 A N 0.641 123.406 122.820 -0.091 0.000 2.475 85 A HA 0.609 4.927 4.320 -0.004 0.000 0.301 85 A C -1.403 176.109 177.584 -0.119 0.000 1.059 85 A CA -0.656 51.327 52.037 -0.091 0.000 0.710 85 A CB 2.200 21.147 19.000 -0.087 0.000 1.288 85 A HN -0.055 nan 8.150 nan 0.000 0.408 86 V N 2.294 122.146 119.914 -0.102 0.000 3.049 86 V HA 0.872 4.989 4.120 -0.004 0.000 0.309 86 V C -1.494 174.547 176.094 -0.089 0.000 1.148 86 V CA -0.516 61.716 62.300 -0.113 0.000 0.990 86 V CB 1.918 33.685 31.823 -0.094 0.000 1.039 86 V HN 0.983 nan 8.190 nan 0.000 0.430 87 L N 2.936 124.106 121.223 -0.088 0.000 2.630 87 L HA 0.720 5.058 4.340 -0.004 0.000 0.258 87 L C -1.586 175.224 176.870 -0.100 0.000 1.072 87 L CA -0.734 54.068 54.840 -0.063 0.000 0.885 87 L CB 2.556 44.606 42.059 -0.015 0.000 1.502 87 L HN 0.597 nan 8.230 nan 0.000 0.406 97 H N -1.923 117.166 119.070 0.031 0.000 1.795 97 H HA 0.005 4.558 4.556 -0.004 0.000 0.115 97 H C -2.342 173.050 175.328 0.107 0.000 1.224 97 H CA 0.751 56.835 56.048 0.061 0.000 0.412 97 H CB -1.762 28.040 29.762 0.065 0.000 0.313 97 H HN 0.009 nan 8.280 nan 0.000 0.206 98 P HA 0.279 nan 4.420 nan 0.000 0.265 98 P C -0.784 176.578 177.300 0.104 0.000 1.193 98 P CA 0.557 63.711 63.100 0.090 0.000 0.765 98 P CB 0.143 31.852 31.700 0.015 0.000 0.823 99 Y N -0.752 119.502 120.300 -0.076 0.000 2.689 99 Y HA 0.700 5.248 4.550 -0.004 0.000 0.333 99 Y C -1.503 174.352 175.900 -0.076 0.000 1.190 99 Y CA -1.555 56.476 58.100 -0.116 0.000 1.063 99 Y CB 0.714 39.075 38.460 -0.166 0.000 1.294 99 Y HN 0.019 nan 8.280 nan 0.000 0.466 100 V N 2.153 122.044 119.914 -0.038 0.000 2.370 100 V HA 0.325 4.443 4.120 -0.004 0.000 0.283 100 V C -1.017 175.094 176.094 0.028 0.000 1.023 100 V CA -0.315 61.929 62.300 -0.094 0.000 0.857 100 V CB 0.668 32.449 31.823 -0.070 0.000 0.985 100 V HN 0.906 nan 8.190 nan 0.000 0.443 101 H N 3.054 122.044 119.070 -0.133 0.000 2.469 101 H HA 0.845 5.399 4.556 -0.004 0.000 0.342 101 H C 0.077 175.369 175.328 -0.058 0.000 1.115 101 H CA 0.428 56.454 56.048 -0.036 0.000 1.204 101 H CB 1.838 31.594 29.762 -0.010 0.000 1.492 101 H HN 0.816 nan 8.280 nan 0.000 0.499 102 G N 2.028 110.357 108.800 -0.784 0.000 2.588 102 G HA2 0.457 4.415 3.960 -0.004 0.000 0.281 102 G HA3 0.457 4.415 3.960 -0.004 0.000 0.281 102 G C -1.776 172.844 174.900 -0.467 0.000 1.223 102 G CA -0.097 44.660 45.100 -0.572 0.000 0.871 102 G HN 0.643 nan 8.290 nan 0.000 0.492 103 V N -0.581 119.178 119.914 -0.259 0.000 2.925 103 V HA 0.757 4.874 4.120 -0.004 0.000 0.311 103 V C -0.863 175.152 176.094 -0.132 0.000 1.104 103 V CA -0.629 61.565 62.300 -0.177 0.000 0.954 103 V CB 2.010 33.754 31.823 -0.132 0.000 1.022 103 V HN 0.744 nan 8.190 nan 0.000 0.427 104 V N 4.054 123.900 119.914 -0.114 0.000 2.577 104 V HA 0.521 4.638 4.120 -0.004 0.000 0.294 104 V C -0.016 176.031 176.094 -0.078 0.000 1.052 104 V CA -0.921 61.325 62.300 -0.091 0.000 0.891 104 V CB 1.697 33.464 31.823 -0.094 0.000 1.017 104 V HN 0.874 nan 8.190 nan 0.000 0.436 105 K N 3.394 123.759 120.400 -0.059 0.000 3.129 105 K HA -0.221 4.097 4.320 -0.004 0.000 0.273 105 K C 1.073 177.643 176.600 -0.050 0.000 1.123 105 K CA 0.973 57.232 56.287 -0.046 0.000 0.800 105 K CB -1.535 30.939 32.500 -0.042 0.000 1.238 105 K HN 1.880 nan 8.250 nan 0.000 0.492 106 G N -1.418 107.349 108.800 -0.054 0.000 2.162 106 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.260 106 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.260 106 G C 0.112 174.975 174.900 -0.061 0.000 0.976 106 G CA 0.245 45.316 45.100 -0.048 0.000 0.655 106 G HN 0.258 nan 8.290 nan 0.000 0.533 107 V N 0.820 120.680 119.914 -0.089 0.000 2.513 107 V HA 0.422 4.540 4.120 -0.004 0.000 0.299 107 V C 0.576 176.602 176.094 -0.114 0.000 1.035 107 V CA -1.005 61.226 62.300 -0.116 0.000 0.889 107 V CB 1.798 33.513 31.823 -0.179 0.000 0.988 107 V HN 0.380 nan 8.190 nan 0.000 0.440 108 E N 2.471 122.626 120.200 -0.076 0.000 2.384 108 E HA 0.358 4.706 4.350 -0.004 0.000 0.266 108 E C -1.023 175.553 176.600 -0.040 0.000 1.012 108 E CA 0.013 56.405 56.400 -0.014 0.000 0.901 108 E CB 1.328 31.110 29.700 0.137 0.000 0.967 108 E HN 0.411 nan 8.360 nan 0.000 0.435 109 V N 3.551 123.431 119.914 -0.056 0.000 2.760 109 V HA 0.201 4.318 4.120 -0.004 0.000 0.309 109 V C -0.836 175.298 176.094 0.068 0.000 1.077 109 V CA -0.958 61.306 62.300 -0.059 0.000 0.910 109 V CB 2.325 34.059 31.823 -0.148 0.000 1.008 109 V HN 0.608 nan 8.190 nan 0.000 0.424 110 D N 2.419 122.861 120.400 0.069 0.000 2.278 110 D HA 0.582 5.220 4.640 -0.004 0.000 0.245 110 D C -0.792 175.499 176.300 -0.015 0.000 1.052 110 D CA -0.143 53.940 54.000 0.138 0.000 0.834 110 D CB 2.463 43.310 40.800 0.079 0.000 1.194 110 D HN 0.247 nan 8.370 nan 0.000 0.481 111 V N 2.890 122.805 119.914 0.002 0.000 2.326 111 V HA 0.312 4.429 4.120 -0.004 0.000 0.281 111 V C -0.031 175.969 176.094 -0.156 0.000 1.015 111 V CA -0.671 61.559 62.300 -0.116 0.000 0.823 111 V CB 1.510 33.269 31.823 -0.107 0.000 1.009 111 V HN 0.265 nan 8.190 nan 0.000 0.436 112 V N 7.396 127.062 119.914 -0.413 0.000 2.581 112 V HA 0.555 4.672 4.120 -0.004 0.000 0.303 112 V C -2.415 173.328 176.094 -0.585 0.000 1.041 112 V CA -2.183 59.752 62.300 -0.608 0.000 0.907 112 V CB 2.347 33.386 31.823 -1.307 0.000 0.994 112 V HN 0.635 nan 8.190 nan 0.000 0.442 113 P HA 0.679 nan 4.420 nan 0.000 0.281 113 P C -0.952 176.159 177.300 -0.315 0.000 1.264 113 P CA -0.356 62.550 63.100 -0.323 0.000 0.824 113 P CB 1.052 32.674 31.700 -0.130 0.000 1.092 114 C N -0.764 118.356 119.300 -0.301 0.000 3.034 114 C HA 0.451 4.909 4.460 -0.004 0.000 0.336 114 C C -1.799 173.076 174.990 -0.192 0.000 1.304 114 C CA -0.970 57.953 59.018 -0.159 0.000 1.197 114 C CB -0.391 27.393 27.740 0.073 0.000 1.373 114 C HN 0.469 nan 8.230 nan 0.000 0.459 115 Y N 1.534 121.889 120.300 0.091 0.000 2.313 115 Y HA 0.514 5.061 4.550 -0.004 0.000 0.332 115 Y C 0.928 176.875 175.900 0.078 0.000 1.071 115 Y CA -0.121 58.045 58.100 0.110 0.000 1.169 115 Y CB 0.823 39.358 38.460 0.125 0.000 1.192 115 Y HN 0.762 nan 8.280 nan 0.000 0.487 116 K N 4.936 125.451 120.400 0.192 0.000 2.382 116 K HA 0.216 4.533 4.320 -0.004 0.000 0.286 116 K C -1.240 175.450 176.600 0.149 0.000 1.062 116 K CA 0.070 56.419 56.287 0.102 0.000 1.000 116 K CB -0.026 32.521 32.500 0.079 0.000 0.954 116 K HN 0.749 nan 8.250 nan 0.000 0.470 117 L N 5.403 126.701 121.223 0.124 0.000 2.329 117 L HA 0.285 4.622 4.340 -0.004 0.000 0.279 117 L C 0.614 177.586 176.870 0.170 0.000 1.014 117 L CA -0.960 53.997 54.840 0.195 0.000 0.814 117 L CB 1.716 43.986 42.059 0.353 0.000 1.257 117 L HN 0.613 nan 8.230 nan 0.000 0.424 118 K N 3.313 123.804 120.400 0.152 0.000 2.978 118 K HA 0.100 4.418 4.320 -0.004 0.000 0.261 118 K C -0.438 176.273 176.600 0.184 0.000 1.181 118 K CA -0.097 56.266 56.287 0.126 0.000 1.164 118 K CB -0.834 31.719 32.500 0.090 0.000 1.331 118 K HN 0.462 nan 8.250 nan 0.000 0.266 119 E N -0.893 119.500 120.200 0.322 0.000 8.964 119 E HA -0.153 4.194 4.350 -0.004 0.000 0.468 119 E C -2.475 174.266 176.600 0.235 0.000 1.286 119 E CA -0.095 56.603 56.400 0.496 0.000 2.235 119 E CB -1.608 28.256 29.700 0.274 0.000 1.018 119 E HN 0.218 nan 8.360 nan 0.000 0.273 120 P HA -0.213 nan 4.420 nan 0.000 0.025 120 P C -0.083 177.124 177.300 -0.155 0.000 0.500 120 P CA 1.480 64.364 63.100 -0.361 0.000 1.034 120 P CB -0.378 31.182 31.700 -0.232 0.000 1.864 121 K N 0.337 120.674 120.400 -0.104 0.000 2.932 121 K HA 0.105 4.422 4.320 -0.004 0.000 0.194 121 K C -0.247 176.324 176.600 -0.047 0.000 1.132 121 K CA -0.587 55.671 56.287 -0.048 0.000 1.071 121 K CB 0.205 32.706 32.500 0.002 0.000 0.727 121 K HN 0.169 nan 8.250 nan 0.000 0.441 122 N N 2.135 120.789 118.700 -0.077 0.000 2.332 122 N HA -0.070 4.668 4.740 -0.004 0.000 0.274 122 N C -0.373 175.120 175.510 -0.029 0.000 1.351 122 N CA 0.672 53.710 53.050 -0.019 0.000 0.875 122 N CB 0.047 38.497 38.487 -0.061 0.000 1.140 122 N HN 0.226 nan 8.380 nan 0.000 0.489 123 I N 1.915 122.457 120.570 -0.046 0.000 2.396 123 I HA 0.024 4.192 4.170 -0.004 0.000 0.289 123 I C 0.902 177.032 176.117 0.021 0.000 1.056 123 I CA -0.667 60.577 61.300 -0.094 0.000 1.365 123 I CB 0.743 38.529 38.000 -0.356 0.000 1.407 123 I HN 0.461 nan 8.210 nan 0.000 0.509 124 K N 4.644 125.055 120.400 0.018 0.000 3.213 124 K HA -0.211 4.106 4.320 -0.004 0.000 0.266 124 K C 0.326 176.970 176.600 0.073 0.000 0.911 124 K CA 0.717 57.032 56.287 0.047 0.000 0.684 124 K CB -1.395 31.142 32.500 0.063 0.000 1.402 124 K HN 0.897 nan 8.250 nan 0.000 0.465 125 S N -1.396 114.338 115.700 0.057 0.000 2.516 125 S HA 0.230 4.698 4.470 -0.004 0.000 0.276 125 S C 1.254 175.905 174.600 0.084 0.000 1.339 125 S CA 0.569 58.809 58.200 0.066 0.000 1.013 125 S CB 1.022 64.234 63.200 0.020 0.000 0.820 125 S HN 1.529 nan 8.310 nan 0.000 0.512 126 A N 0.675 123.547 122.820 0.086 0.000 3.565 126 A HA 0.024 4.341 4.320 -0.004 0.000 0.131 126 A C 1.320 178.966 177.584 0.104 0.000 1.299 126 A CA 0.272 52.364 52.037 0.093 0.000 1.184 126 A CB -1.067 18.010 19.000 0.128 0.000 0.831 126 A HN 1.304 nan 8.150 nan 0.000 0.398 127 V N 2.314 122.313 119.914 0.142 0.000 2.788 127 V HA -0.068 4.050 4.120 -0.004 0.000 0.251 127 V C 1.715 177.967 176.094 0.263 0.000 1.068 127 V CA 2.036 64.462 62.300 0.210 0.000 1.090 127 V CB -0.587 31.301 31.823 0.109 0.000 0.710 127 V HN 0.625 nan 8.190 nan 0.000 0.467 128 D N 0.277 120.808 120.400 0.217 0.000 2.264 128 D HA -0.121 4.517 4.640 -0.004 0.000 0.208 128 D C 2.258 178.717 176.300 0.265 0.000 0.966 128 D CA 0.807 54.966 54.000 0.266 0.000 0.864 128 D CB -0.012 40.960 40.800 0.287 0.000 0.933 128 D HN 0.441 nan 8.370 nan 0.000 0.499 129 R N 0.358 120.914 120.500 0.095 0.000 2.093 129 R HA -0.025 4.313 4.340 -0.004 0.000 0.224 129 R C 2.305 178.442 176.300 -0.271 0.000 1.101 129 R CA 0.805 56.855 56.100 -0.083 0.000 0.979 129 R CB -0.477 29.603 30.300 -0.366 0.000 0.877 129 R HN 0.058 nan 8.270 nan 0.000 0.441 130 T N 2.166 116.558 114.554 -0.269 0.000 2.649 130 T HA -0.151 4.197 4.350 -0.004 0.000 0.268 130 T C -1.023 173.492 174.700 -0.309 0.000 1.036 130 T CA 1.995 63.885 62.100 -0.349 0.000 1.157 130 T CB -1.094 67.470 68.868 -0.507 0.000 0.861 130 T HN 0.294 nan 8.240 nan 0.000 0.445 131 P HA -0.089 nan 4.420 nan 0.000 0.216 131 P C 1.123 178.309 177.300 -0.190 0.000 1.150 131 P CA 1.288 64.229 63.100 -0.265 0.000 0.837 131 P CB -0.315 31.190 31.700 -0.325 0.000 0.786 132 F N -0.275 119.639 119.950 -0.060 0.000 2.186 132 F HA -0.094 4.430 4.527 -0.004 0.000 0.299 132 F C 2.797 178.670 175.800 0.123 0.000 1.090 132 F CA 1.281 59.294 58.000 0.021 0.000 1.307 132 F CB -1.522 37.467 39.000 -0.017 0.000 1.019 132 F HN 0.059 nan 8.300 nan 0.000 0.489 133 H N -2.138 117.011 119.070 0.133 0.000 2.319 133 H HA -0.247 4.307 4.556 -0.004 0.000 0.299 133 H C 2.134 177.529 175.328 0.111 0.000 1.092 133 H CA 1.554 57.581 56.048 -0.035 0.000 1.302 133 H CB -0.228 29.229 29.762 -0.507 0.000 1.373 133 H HN 0.264 nan 8.280 nan 0.000 0.497 134 H N 1.176 120.305 119.070 0.099 0.000 2.357 134 H HA -0.057 4.496 4.556 -0.004 0.000 0.301 134 H C 1.983 177.384 175.328 0.122 0.000 1.082 134 H CA 1.549 57.644 56.048 0.077 0.000 1.342 134 H CB 0.156 29.898 29.762 -0.033 0.000 1.389 134 H HN 0.137 nan 8.280 nan 0.000 0.511 135 K N -0.793 119.585 120.400 -0.038 0.000 2.026 135 K HA -0.197 4.121 4.320 -0.004 0.000 0.208 135 K C 2.158 178.774 176.600 0.027 0.000 1.048 135 K CA 1.465 57.700 56.287 -0.086 0.000 0.929 135 K CB -0.481 32.022 32.500 0.005 0.000 0.713 135 K HN 0.357 nan 8.250 nan 0.000 0.439 136 W N 1.726 123.048 121.300 0.037 0.000 2.355 136 W HA -0.154 4.503 4.660 -0.004 0.000 0.309 136 W C 1.621 178.173 176.519 0.056 0.000 1.206 136 W CA 1.333 58.727 57.345 0.082 0.000 1.284 136 W CB -0.113 29.450 29.460 0.173 0.000 1.145 136 W HN -0.054 nan 8.180 nan 0.000 0.502 137 L N -0.085 121.380 121.223 0.404 0.000 2.109 137 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 137 L C 2.451 179.338 176.870 0.029 0.000 1.086 137 L CA 1.668 56.676 54.840 0.280 0.000 0.760 137 L CB -1.033 41.247 42.059 0.369 0.000 0.910 137 L HN 0.049 nan 8.230 nan 0.000 0.437 138 E N 0.572 120.707 120.200 -0.109 0.000 2.086 138 E HA -0.251 4.096 4.350 -0.004 0.000 0.200 138 E C 1.961 178.495 176.600 -0.111 0.000 1.012 138 E CA 1.592 57.893 56.400 -0.165 0.000 0.812 138 E CB -0.192 29.284 29.700 -0.373 0.000 0.743 138 E HN 0.462 nan 8.360 nan 0.000 0.453 139 G N -0.792 107.920 108.800 -0.148 0.000 2.985 139 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.209 139 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.209 139 G C 1.295 176.104 174.900 -0.152 0.000 1.165 139 G CA -0.081 44.936 45.100 -0.138 0.000 0.776 139 G HN 0.123 nan 8.290 nan 0.000 0.541 140 R N -1.011 119.385 120.500 -0.174 0.000 2.279 140 R HA 0.291 4.629 4.340 -0.004 0.000 0.195 140 R C 1.654 177.922 176.300 -0.054 0.000 0.905 140 R CA -0.179 55.819 56.100 -0.170 0.000 1.044 140 R CB 0.091 30.184 30.300 -0.346 0.000 1.056 140 R HN 0.300 nan 8.270 nan 0.000 0.535 141 I N 1.150 121.717 120.570 -0.005 0.000 3.226 141 I HA 0.007 4.175 4.170 -0.004 0.000 0.277 141 I C 0.000 176.130 176.117 0.022 0.000 1.243 141 I CA 0.393 61.719 61.300 0.044 0.000 1.459 141 I CB 0.135 38.191 38.000 0.094 0.000 1.093 141 I HN -0.200 nan 8.210 nan 0.000 0.453 142 K N 1.460 121.858 120.400 -0.004 0.000 2.530 142 K HA 0.131 4.448 4.320 -0.004 0.000 0.280 142 K C 1.219 177.814 176.600 -0.009 0.000 1.004 142 K CA 0.994 57.275 56.287 -0.009 0.000 1.071 142 K CB -0.557 31.928 32.500 -0.025 0.000 0.876 142 K HN 0.454 nan 8.250 nan 0.000 0.487 143 G N 3.054 111.849 108.800 -0.009 0.000 2.217 143 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.246 143 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.246 143 G C 0.555 175.453 174.900 -0.002 0.000 0.990 143 G CA 0.383 45.477 45.100 -0.010 0.000 0.627 143 G HN 0.574 nan 8.290 nan 0.000 0.522 144 K N 0.143 120.549 120.400 0.010 0.000 2.438 144 K HA 0.322 4.639 4.320 -0.004 0.000 0.205 144 K C 1.444 178.058 176.600 0.023 0.000 1.033 144 K CA 0.246 56.548 56.287 0.025 0.000 1.089 144 K CB 0.499 33.029 32.500 0.049 0.000 0.857 144 K HN 0.284 nan 8.250 nan 0.000 0.522 145 E N 1.398 121.599 120.200 0.003 0.000 2.070 145 E HA -0.207 4.141 4.350 -0.004 0.000 0.197 145 E C 1.383 177.959 176.600 -0.040 0.000 1.004 145 E CA 1.407 57.799 56.400 -0.013 0.000 0.805 145 E CB -0.110 29.564 29.700 -0.044 0.000 0.744 145 E HN 0.195 nan 8.360 nan 0.000 0.451 146 N N 0.501 119.166 118.700 -0.059 0.000 2.381 146 N HA -0.117 4.621 4.740 -0.004 0.000 0.182 146 N C 1.384 176.857 175.510 -0.062 0.000 1.025 146 N CA 0.665 53.664 53.050 -0.086 0.000 0.888 146 N CB -0.010 38.420 38.487 -0.095 0.000 0.965 146 N HN 0.205 nan 8.380 nan 0.000 0.438 147 E N 0.707 120.904 120.200 -0.005 0.000 2.051 147 E HA -0.065 4.282 4.350 -0.004 0.000 0.192 147 E C 2.150 178.791 176.600 0.067 0.000 0.991 147 E CA 0.519 56.952 56.400 0.054 0.000 0.799 147 E CB -0.411 29.349 29.700 0.099 0.000 0.748 147 E HN 0.109 nan 8.360 nan 0.000 0.449 148 V N 1.519 121.467 119.914 0.057 0.000 2.332 148 V HA -0.267 3.850 4.120 -0.004 0.000 0.248 148 V C 2.437 178.527 176.094 -0.007 0.000 1.055 148 V CA 1.896 64.235 62.300 0.064 0.000 1.038 148 V CB -0.485 31.382 31.823 0.074 0.000 0.651 148 V HN 0.184 nan 8.190 nan 0.000 0.450 149 R N -0.508 119.956 120.500 -0.061 0.000 2.096 149 R HA -0.082 4.256 4.340 -0.004 0.000 0.235 149 R C 2.288 178.504 176.300 -0.139 0.000 1.127 149 R CA 1.306 57.336 56.100 -0.116 0.000 0.968 149 R CB -0.382 29.827 30.300 -0.152 0.000 0.861 149 R HN 0.423 nan 8.270 nan 0.000 0.440 150 L N 0.457 121.567 121.223 -0.189 0.000 2.093 150 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 150 L C 2.465 179.119 176.870 -0.360 0.000 1.085 150 L CA 0.969 55.593 54.840 -0.360 0.000 0.755 150 L CB -0.363 41.297 42.059 -0.666 0.000 0.904 150 L HN 0.278 nan 8.230 nan 0.000 0.435 151 L N -0.000 121.162 121.223 -0.101 0.000 1.994 151 L HA -0.261 4.076 4.340 -0.004 0.000 0.208 151 L C 2.690 179.580 176.870 0.035 0.000 1.071 151 L CA 1.752 56.703 54.840 0.185 0.000 0.745 151 L CB -0.228 41.974 42.059 0.238 0.000 0.892 151 L HN 0.281 nan 8.230 nan 0.000 0.431 152 K N -0.621 119.705 120.400 -0.124 0.000 2.032 152 K HA -0.156 4.161 4.320 -0.004 0.000 0.209 152 K C 1.947 178.393 176.600 -0.256 0.000 1.048 152 K CA 1.350 57.398 56.287 -0.398 0.000 0.927 152 K CB -0.507 31.642 32.500 -0.585 0.000 0.712 152 K HN 0.479 nan 8.250 nan 0.000 0.441 153 G N 0.869 109.609 108.800 -0.101 0.000 2.418 153 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.217 153 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.217 153 G C 1.355 176.295 174.900 0.068 0.000 1.158 153 G CA 0.471 45.586 45.100 0.026 0.000 0.771 153 G HN 0.234 nan 8.290 nan 0.000 0.545 154 F N 1.135 120.988 119.950 -0.162 0.000 2.102 154 F HA 0.003 4.527 4.527 -0.005 0.000 0.298 154 F C 2.478 178.187 175.800 -0.153 0.000 1.105 154 F CA 1.301 59.078 58.000 -0.372 0.000 1.239 154 F CB -0.178 38.632 39.000 -0.317 0.000 0.991 154 F HN 0.051 nan 8.300 nan 0.000 0.474 155 L N 0.097 121.370 121.223 0.084 0.000 2.017 155 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 155 L C 2.533 179.416 176.870 0.021 0.000 1.073 155 L CA 1.794 56.636 54.840 0.003 0.000 0.745 155 L CB -0.760 41.277 42.059 -0.036 0.000 0.894 155 L HN 0.080 nan 8.230 nan 0.000 0.432 156 K N 0.308 120.735 120.400 0.045 0.000 2.026 156 K HA -0.168 4.150 4.320 -0.004 0.000 0.208 156 K C 2.101 178.715 176.600 0.023 0.000 1.048 156 K CA 1.336 57.680 56.287 0.095 0.000 0.929 156 K CB -0.156 32.403 32.500 0.098 0.000 0.713 156 K HN 0.264 nan 8.250 nan 0.000 0.439 157 A N 0.960 123.759 122.820 -0.035 0.000 2.131 157 A HA -0.115 4.202 4.320 -0.004 0.000 0.220 157 A C 1.211 178.729 177.584 -0.109 0.000 1.158 157 A CA 1.437 53.436 52.037 -0.064 0.000 0.665 157 A CB -0.246 18.699 19.000 -0.092 0.000 0.795 157 A HN 0.374 nan 8.150 nan 0.000 0.460 158 N N -0.992 117.626 118.700 -0.136 0.000 2.234 158 N HA 0.197 4.935 4.740 -0.004 0.000 0.227 158 N C 0.883 176.371 175.510 -0.036 0.000 1.151 158 N CA 0.727 53.701 53.050 -0.127 0.000 0.865 158 N CB 0.638 38.993 38.487 -0.221 0.000 1.066 158 N HN 0.527 nan 8.380 nan 0.000 0.515 159 G N 2.030 110.830 108.800 -0.000 0.000 2.203 159 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.263 159 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.263 159 G C 0.528 175.467 174.900 0.066 0.000 1.012 159 G CA 0.670 45.790 45.100 0.032 0.000 0.749 159 G HN 0.556 nan 8.290 nan 0.000 0.512 160 I N -3.539 117.091 120.570 0.100 0.000 3.658 160 I HA 0.521 4.689 4.170 -0.004 0.000 0.328 160 I C 0.083 176.347 176.117 0.246 0.000 1.567 160 I CA -1.126 60.273 61.300 0.165 0.000 1.078 160 I CB 0.303 38.427 38.000 0.206 0.000 1.267 160 I HN 0.030 nan 8.210 nan 0.000 0.495 161 Y N 2.627 122.969 120.300 0.071 0.000 2.328 161 Y HA 0.742 5.289 4.550 -0.004 0.000 0.337 161 Y C 0.241 176.192 175.900 0.085 0.000 1.008 161 Y CA -0.532 57.620 58.100 0.087 0.000 1.129 161 Y CB 1.094 39.589 38.460 0.059 0.000 1.185 161 Y HN 0.386 nan 8.280 nan 0.000 0.476 162 G N 3.498 112.024 108.800 -0.457 0.000 3.101 162 G HA2 0.329 4.286 3.960 -0.004 0.000 0.672 162 G HA3 0.329 4.286 3.960 -0.004 0.000 0.672 162 G C -0.371 174.421 174.900 -0.180 0.000 1.331 162 G CA -0.324 44.515 45.100 -0.435 0.000 0.925 162 G HN 1.225 nan 8.290 nan 0.000 0.596 163 A N 1.575 124.290 122.820 -0.175 0.000 2.275 163 A HA 0.464 4.781 4.320 -0.004 0.000 0.212 163 A C 1.187 178.680 177.584 -0.152 0.000 1.201 163 A CA 1.182 53.150 52.037 -0.116 0.000 0.843 163 A CB -0.158 18.782 19.000 -0.100 0.000 0.873 163 A HN 1.105 nan 8.150 nan 0.000 0.492 164 E N -0.109 119.981 120.200 -0.184 0.000 2.418 164 E HA -0.041 4.307 4.350 -0.004 0.000 0.261 164 E C -0.131 176.395 176.600 -0.123 0.000 1.070 164 E CA -0.180 56.076 56.400 -0.240 0.000 0.931 164 E CB 0.164 29.747 29.700 -0.194 0.000 0.954 164 E HN 0.563 nan 8.360 nan 0.000 0.439 165 Y N 0.897 121.172 120.300 -0.042 0.000 2.315 165 Y HA -0.235 4.312 4.550 -0.004 0.000 0.288 165 Y C 2.655 178.516 175.900 -0.065 0.000 1.154 165 Y CA 1.358 59.453 58.100 -0.008 0.000 1.229 165 Y CB -0.179 38.318 38.460 0.060 0.000 0.980 165 Y HN 0.540 nan 8.280 nan 0.000 0.540 166 K N 0.232 120.557 120.400 -0.126 0.000 2.211 166 K HA -0.126 4.192 4.320 -0.004 0.000 0.203 166 K C 1.453 177.928 176.600 -0.207 0.000 1.050 166 K CA 1.397 57.363 56.287 -0.535 0.000 0.945 166 K CB 0.041 32.018 32.500 -0.871 0.000 0.732 166 K HN 0.162 nan 8.250 nan 0.000 0.451 167 V N -0.069 119.787 119.914 -0.096 0.000 2.908 167 V HA 0.092 4.209 4.120 -0.004 0.000 0.240 167 V C 0.461 176.571 176.094 0.026 0.000 1.117 167 V CA 0.203 62.482 62.300 -0.035 0.000 1.133 167 V CB -0.328 31.466 31.823 -0.049 0.000 0.857 167 V HN 0.321 nan 8.190 nan 0.000 0.478 168 R N 0.476 121.002 120.500 0.044 0.000 3.336 168 R HA -0.161 4.177 4.340 -0.004 0.000 0.260 168 R C 0.549 176.874 176.300 0.040 0.000 1.032 168 R CA 0.339 56.478 56.100 0.067 0.000 0.693 168 R CB -1.820 28.535 30.300 0.091 0.000 1.134 168 R HN 0.644 nan 8.270 nan 0.000 0.433 169 G N -0.187 108.639 108.800 0.042 0.000 3.099 169 G HA2 0.609 4.567 3.960 -0.004 0.000 0.151 169 G HA3 0.609 4.567 3.960 -0.004 0.000 0.151 169 G C -0.735 174.222 174.900 0.094 0.000 1.265 169 G CA -0.697 44.484 45.100 0.135 0.000 0.981 169 G HN 0.062 nan 8.290 nan 0.000 0.601 170 F N 1.617 121.566 119.950 -0.001 0.000 2.405 170 F HA 0.441 4.966 4.527 -0.003 0.000 0.355 170 F C 1.243 177.054 175.800 0.019 0.000 1.121 170 F CA -1.005 57.010 58.000 0.025 0.000 1.112 170 F CB 1.432 40.468 39.000 0.060 0.000 1.126 170 F HN 0.346 nan 8.300 nan 0.000 0.481 171 S N 1.466 117.243 115.700 0.128 0.000 2.600 171 S HA 0.321 4.789 4.470 -0.004 0.000 0.265 171 S C 1.402 176.158 174.600 0.261 0.000 1.325 171 S CA -0.297 57.946 58.200 0.073 0.000 1.002 171 S CB 1.260 64.492 63.200 0.053 0.000 0.921 171 S HN 0.820 nan 8.310 nan 0.000 0.554 172 G N 0.387 109.357 108.800 0.282 0.000 2.418 172 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.217 172 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.217 172 G C 1.144 176.246 174.900 0.336 0.000 1.158 172 G CA 0.899 46.258 45.100 0.431 0.000 0.771 172 G HN 0.817 nan 8.290 nan 0.000 0.545 173 Y N 1.059 121.427 120.300 0.113 0.000 2.128 173 Y HA -0.117 4.431 4.550 -0.004 0.000 0.284 173 Y C 2.478 178.406 175.900 0.048 0.000 1.154 173 Y CA 1.327 59.450 58.100 0.040 0.000 1.149 173 Y CB -0.702 37.708 38.460 -0.084 0.000 0.976 173 Y HN 0.146 nan 8.280 nan 0.000 0.505 174 L N -0.171 121.048 121.223 -0.008 0.000 2.079 174 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 174 L C 2.391 179.317 176.870 0.092 0.000 1.081 174 L CA 1.960 56.758 54.840 -0.072 0.000 0.752 174 L CB -1.330 40.737 42.059 0.014 0.000 0.896 174 L HN 0.397 nan 8.230 nan 0.000 0.433 175 C N -0.250 119.179 119.300 0.216 0.000 2.429 175 C HA -0.127 4.330 4.460 -0.004 0.000 0.277 175 C C 2.574 177.677 174.990 0.188 0.000 1.262 175 C CA 0.920 60.076 59.018 0.229 0.000 1.733 175 C CB -0.946 26.928 27.740 0.224 0.000 2.010 175 C HN 0.586 nan 8.230 nan 0.000 0.483 176 E N 0.561 120.866 120.200 0.174 0.000 2.072 176 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 176 E C 2.131 178.828 176.600 0.162 0.000 0.985 176 E CA 0.911 57.422 56.400 0.185 0.000 0.801 176 E CB -0.217 29.627 29.700 0.241 0.000 0.750 176 E HN 0.634 nan 8.360 nan 0.000 0.452 177 L N 0.748 121.989 121.223 0.030 0.000 2.083 177 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 177 L C 2.493 179.429 176.870 0.111 0.000 1.083 177 L CA 0.857 55.690 54.840 -0.011 0.000 0.752 177 L CB -0.353 41.504 42.059 -0.336 0.000 0.899 177 L HN 0.190 nan 8.230 nan 0.000 0.433 178 L N -0.680 120.636 121.223 0.156 0.000 2.046 178 L HA -0.238 4.100 4.340 -0.004 0.000 0.208 178 L C 2.517 179.618 176.870 0.385 0.000 1.077 178 L CA 0.916 55.949 54.840 0.321 0.000 0.747 178 L CB -0.374 41.946 42.059 0.435 0.000 0.896 178 L HN 0.234 nan 8.230 nan 0.000 0.432 179 I N -0.679 120.068 120.570 0.295 0.000 2.394 179 I HA -0.202 3.965 4.170 -0.004 0.000 0.251 179 I C 2.483 178.738 176.117 0.231 0.000 1.136 179 I CA 1.254 62.712 61.300 0.262 0.000 1.425 179 I CB -0.784 37.338 38.000 0.203 0.000 1.079 179 I HN 0.068 nan 8.210 nan 0.000 0.425 180 V N 0.103 120.156 119.914 0.231 0.000 2.548 180 V HA -0.245 3.873 4.120 -0.004 0.000 0.249 180 V C 2.283 178.494 176.094 0.195 0.000 1.055 180 V CA 1.356 63.781 62.300 0.208 0.000 1.065 180 V CB -0.634 31.363 31.823 0.290 0.000 0.681 180 V HN 0.238 nan 8.190 nan 0.000 0.462 181 F N -0.258 119.708 119.950 0.027 0.000 2.163 181 F HA -0.106 4.418 4.527 -0.004 0.000 0.297 181 F C 1.987 177.660 175.800 -0.212 0.000 1.094 181 F CA 1.610 59.522 58.000 -0.148 0.000 1.290 181 F CB -0.062 38.732 39.000 -0.344 0.000 1.017 181 F HN 0.185 nan 8.300 nan 0.000 0.483 182 Y N -1.032 119.429 120.300 0.268 0.000 2.478 182 Y HA 0.288 4.836 4.550 -0.003 0.000 0.261 182 Y C 2.008 177.945 175.900 0.062 0.000 1.127 182 Y CA 0.350 58.536 58.100 0.143 0.000 1.288 182 Y CB 0.427 39.010 38.460 0.204 0.000 1.084 182 Y HN 0.180 nan 8.280 nan 0.000 0.530 183 G N 0.332 109.248 108.800 0.195 0.000 2.317 183 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.227 183 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.227 183 G C 0.322 175.295 174.900 0.121 0.000 1.042 183 G CA 0.286 45.457 45.100 0.119 0.000 0.623 183 G HN 0.610 nan 8.290 nan 0.000 0.509 184 S N -1.538 114.251 115.700 0.149 0.000 2.636 184 S HA 0.650 5.118 4.470 -0.004 0.000 0.268 184 S C 0.340 175.024 174.600 0.140 0.000 1.159 184 S CA 0.292 58.571 58.200 0.131 0.000 0.815 184 S CB 0.992 64.246 63.200 0.090 0.000 1.130 184 S HN 1.251 nan 8.310 nan 0.000 0.471 185 F N 1.057 121.007 119.950 0.000 0.000 2.075 185 F HA 0.121 4.645 4.527 -0.005 0.000 0.297 185 F C 1.982 177.709 175.800 -0.122 0.000 1.113 185 F CA 1.776 59.740 58.000 -0.059 0.000 1.218 185 F CB -0.415 38.536 39.000 -0.082 0.000 0.984 185 F HN 0.620 nan 8.300 nan 0.000 0.472 186 L N 0.153 121.305 121.223 -0.118 0.000 2.013 186 L HA -0.261 4.076 4.340 -0.004 0.000 0.212 186 L C 2.417 179.107 176.870 -0.301 0.000 1.073 186 L CA 2.157 56.856 54.840 -0.235 0.000 0.753 186 L CB -0.496 41.558 42.059 -0.009 0.000 0.890 186 L HN 0.225 nan 8.230 nan 0.000 0.432 187 E N -0.663 119.433 120.200 -0.174 0.000 2.150 187 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 187 E C 1.917 178.306 176.600 -0.352 0.000 0.985 187 E CA 1.641 57.942 56.400 -0.165 0.000 0.814 187 E CB -0.075 29.624 29.700 -0.001 0.000 0.752 187 E HN 0.386 nan 8.360 nan 0.000 0.466 188 T N 0.105 114.453 114.554 -0.343 0.000 2.674 188 T HA -0.162 4.186 4.350 -0.004 0.000 0.265 188 T C 1.951 176.249 174.700 -0.670 0.000 1.039 188 T CA 1.987 63.802 62.100 -0.476 0.000 1.150 188 T CB -0.516 68.284 68.868 -0.112 0.000 0.864 188 T HN 0.272 nan 8.240 nan 0.000 0.427 189 V N 0.485 119.936 119.914 -0.772 0.000 2.427 189 V HA -0.112 4.006 4.120 -0.004 0.000 0.248 189 V C 2.131 177.835 176.094 -0.649 0.000 1.051 189 V CA 1.501 63.293 62.300 -0.847 0.000 1.048 189 V CB -0.763 30.406 31.823 -1.089 0.000 0.666 189 V HN 0.366 nan 8.190 nan 0.000 0.456 190 K N 1.023 121.122 120.400 -0.502 0.000 2.063 190 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 190 K C 2.032 178.409 176.600 -0.372 0.000 1.048 190 K CA 2.294 58.366 56.287 -0.358 0.000 0.928 190 K CB -0.394 31.958 32.500 -0.247 0.000 0.713 190 K HN 0.596 nan 8.250 nan 0.000 0.442 191 N N 0.354 118.774 118.700 -0.468 0.000 2.300 191 N HA -0.050 4.688 4.740 -0.004 0.000 0.179 191 N C 1.525 176.693 175.510 -0.570 0.000 1.016 191 N CA 0.824 53.634 53.050 -0.401 0.000 0.876 191 N CB 0.007 38.235 38.487 -0.433 0.000 0.979 191 N HN 0.159 nan 8.380 nan 0.000 0.432 192 A N 1.099 123.319 122.820 -0.999 0.000 2.125 192 A HA -0.083 4.235 4.320 -0.004 0.000 0.219 192 A C 1.913 178.993 177.584 -0.840 0.000 1.156 192 A CA 0.939 51.962 52.037 -1.689 0.000 0.671 192 A CB -0.305 17.663 19.000 -1.720 0.000 0.794 192 A HN 0.219 nan 8.150 nan 0.000 0.459 193 R N -0.734 119.442 120.500 -0.540 0.000 2.241 193 R HA -0.041 4.297 4.340 -0.004 0.000 0.224 193 R C 1.367 177.583 176.300 -0.140 0.000 1.101 193 R CA 1.178 57.096 56.100 -0.303 0.000 0.995 193 R CB -0.138 30.014 30.300 -0.247 0.000 0.870 193 R HN 0.440 nan 8.270 nan 0.000 0.463 194 R N -0.889 119.551 120.500 -0.099 0.000 2.432 194 R HA 0.066 4.404 4.340 -0.004 0.000 0.260 194 R C -0.451 176.008 176.300 0.264 0.000 0.935 194 R CA -0.447 55.696 56.100 0.071 0.000 1.080 194 R CB 0.392 30.738 30.300 0.077 0.000 1.155 194 R HN 0.012 nan 8.270 nan 0.000 0.531 195 W N 2.057 123.429 121.300 0.119 0.000 2.137 195 W HA 0.097 4.756 4.660 -0.002 0.000 0.344 195 W C 1.154 177.770 176.519 0.161 0.000 1.286 195 W CA -0.362 57.104 57.345 0.201 0.000 1.240 195 W CB 0.372 29.999 29.460 0.278 0.000 1.141 195 W HN -0.058 nan 8.180 nan 0.000 0.579 196 T N -1.062 113.739 114.554 0.411 0.000 2.888 196 T HA 0.445 4.792 4.350 -0.004 0.000 0.288 196 T C 0.927 175.790 174.700 0.270 0.000 1.063 196 T CA -0.978 61.281 62.100 0.264 0.000 1.010 196 T CB 1.712 70.693 68.868 0.189 0.000 1.214 196 T HN 0.523 nan 8.240 nan 0.000 0.533 197 R N 0.129 120.741 120.500 0.186 0.000 2.357 197 R HA 0.127 4.465 4.340 -0.004 0.000 0.202 197 R C 1.156 177.565 176.300 0.182 0.000 1.047 197 R CA 0.559 56.763 56.100 0.173 0.000 1.034 197 R CB -0.260 30.105 30.300 0.109 0.000 0.875 197 R HN 0.558 nan 8.270 nan 0.000 0.473 198 R N 0.373 120.968 120.500 0.159 0.000 2.543 198 R HA 0.162 4.500 4.340 -0.004 0.000 0.323 198 R C -0.471 175.865 176.300 0.061 0.000 1.002 198 R CA -0.138 56.020 56.100 0.097 0.000 1.106 198 R CB 1.268 31.607 30.300 0.066 0.000 1.280 198 R HN 0.030 nan 8.270 nan 0.000 0.549 199 T N 1.466 116.085 114.554 0.108 0.000 2.834 199 T HA 0.164 4.511 4.350 -0.004 0.000 0.298 199 T C -0.045 174.471 174.700 -0.305 0.000 0.966 199 T CA 0.186 62.273 62.100 -0.022 0.000 1.141 199 T CB 1.639 70.558 68.868 0.086 0.000 0.905 199 T HN -0.178 nan 8.240 nan 0.000 0.535 200 V N 5.895 125.652 119.914 -0.262 0.000 2.357 200 V HA 0.386 4.504 4.120 -0.004 0.000 0.284 200 V C 0.108 175.992 176.094 -0.350 0.000 1.018 200 V CA -0.709 61.396 62.300 -0.325 0.000 0.841 200 V CB 1.173 32.850 31.823 -0.243 0.000 0.991 200 V HN 0.791 nan 8.190 nan 0.000 0.437 201 I N 4.156 124.421 120.570 -0.508 0.000 2.307 201 I HA 0.295 4.462 4.170 -0.004 0.000 0.287 201 I C -0.221 175.605 176.117 -0.485 0.000 1.054 201 I CA -0.144 60.800 61.300 -0.594 0.000 1.218 201 I CB 1.036 38.549 38.000 -0.812 0.000 1.398 201 I HN 0.506 nan 8.210 nan 0.000 0.475 202 D N 6.680 126.891 120.400 -0.314 0.000 2.479 202 D HA 0.155 4.793 4.640 -0.004 0.000 0.218 202 D C 1.038 177.312 176.300 -0.045 0.000 1.131 202 D CA -0.313 53.589 54.000 -0.162 0.000 0.916 202 D CB 1.294 42.044 40.800 -0.085 0.000 1.022 202 D HN 0.246 nan 8.370 nan 0.000 0.515 203 V N 3.704 123.545 119.914 -0.122 0.000 2.252 203 V HA -0.289 3.829 4.120 -0.004 0.000 0.249 203 V C 2.574 178.806 176.094 0.229 0.000 1.056 203 V CA 2.213 64.584 62.300 0.117 0.000 1.022 203 V CB -0.896 30.878 31.823 -0.082 0.000 0.641 203 V HN 0.626 nan 8.190 nan 0.000 0.445 204 A N -0.403 122.474 122.820 0.095 0.000 1.978 204 A HA -0.210 4.107 4.320 -0.004 0.000 0.220 204 A C 2.147 179.824 177.584 0.154 0.000 1.170 204 A CA 1.847 53.983 52.037 0.166 0.000 0.636 204 A CB -0.359 18.685 19.000 0.074 0.000 0.810 204 A HN 0.615 nan 8.150 nan 0.000 0.448 205 K N -1.380 119.090 120.400 0.118 0.000 2.372 205 K HA 0.265 4.582 4.320 -0.004 0.000 0.200 205 K C 0.873 177.543 176.600 0.116 0.000 1.022 205 K CA 0.362 56.705 56.287 0.094 0.000 1.125 205 K CB 0.137 32.669 32.500 0.053 0.000 0.855 205 K HN 0.548 nan 8.250 nan 0.000 0.524 206 G N 3.285 112.201 108.800 0.194 0.000 2.321 206 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.287 206 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.287 206 G C -0.234 174.761 174.900 0.159 0.000 1.018 206 G CA 1.174 46.353 45.100 0.132 0.000 0.855 206 G HN 0.588 nan 8.290 nan 0.000 0.507 207 E N -1.663 118.717 120.200 0.300 0.000 2.392 207 E HA 0.751 5.099 4.350 -0.004 0.000 0.269 207 E C -0.862 175.880 176.600 0.237 0.000 0.924 207 E CA -1.253 55.288 56.400 0.234 0.000 0.784 207 E CB 2.407 32.168 29.700 0.101 0.000 1.292 207 E HN 0.289 nan 8.360 nan 0.000 0.447 208 V N 1.398 121.421 119.914 0.182 0.000 2.604 208 V HA 0.643 4.760 4.120 -0.004 0.000 0.305 208 V C -0.166 175.957 176.094 0.047 0.000 1.043 208 V CA -0.676 61.681 62.300 0.095 0.000 0.888 208 V CB 1.254 33.190 31.823 0.189 0.000 0.995 208 V HN 0.854 nan 8.190 nan 0.000 0.429 209 R N 2.443 122.935 120.500 -0.013 0.000 2.810 209 R HA 0.679 5.017 4.340 -0.004 0.000 0.266 209 R C -1.157 175.124 176.300 -0.032 0.000 1.061 209 R CA -1.162 54.929 56.100 -0.015 0.000 0.943 209 R CB 1.977 32.255 30.300 -0.036 0.000 1.237 209 R HN 0.474 nan 8.270 nan 0.000 0.459 210 K N -0.104 120.282 120.400 -0.023 0.000 2.130 210 K HA 0.542 4.860 4.320 -0.004 0.000 0.268 210 K C -0.692 175.877 176.600 -0.051 0.000 0.983 210 K CA -0.321 55.955 56.287 -0.019 0.000 0.893 210 K CB 1.627 34.130 32.500 0.006 0.000 1.066 210 K HN 0.732 nan 8.250 nan 0.000 0.450 211 G N 1.399 110.169 108.800 -0.051 0.000 3.058 211 G HA2 0.125 4.083 3.960 -0.004 0.000 0.282 211 G HA3 0.125 4.083 3.960 -0.004 0.000 0.282 211 G C -0.264 174.617 174.900 -0.031 0.000 1.248 211 G CA -0.362 44.693 45.100 -0.076 0.000 0.822 211 G HN 0.593 nan 8.290 nan 0.000 0.579 212 E N 0.046 120.228 120.200 -0.030 0.000 2.170 212 E HA 0.078 4.425 4.350 -0.004 0.000 0.191 212 E C 0.728 177.355 176.600 0.045 0.000 0.981 212 E CA 1.159 57.563 56.400 0.008 0.000 0.830 212 E CB 0.284 29.988 29.700 0.007 0.000 0.775 212 E HN 0.711 nan 8.360 nan 0.000 0.470 213 E N -1.143 119.097 120.200 0.067 0.000 2.454 213 E HA 0.248 4.596 4.350 -0.004 0.000 0.279 213 E C -1.042 175.637 176.600 0.132 0.000 1.029 213 E CA -0.910 55.558 56.400 0.114 0.000 0.831 213 E CB 0.551 30.327 29.700 0.125 0.000 1.405 213 E HN -0.153 nan 8.360 nan 0.000 0.463 214 F N 1.778 121.733 119.950 0.008 0.000 2.533 214 F HA 0.364 4.889 4.527 -0.003 0.000 0.378 214 F C -1.150 174.634 175.800 -0.027 0.000 1.070 214 F CA 0.152 58.120 58.000 -0.054 0.000 1.172 214 F CB 0.108 39.041 39.000 -0.112 0.000 1.085 214 F HN 0.402 nan 8.300 nan 0.000 0.552 215 F N 6.029 125.532 119.950 -0.746 0.000 2.557 215 F HA 0.559 5.083 4.527 -0.004 0.000 0.316 215 F C -1.536 173.838 175.800 -0.709 0.000 1.141 215 F CA -0.927 56.748 58.000 -0.543 0.000 0.922 215 F CB 1.419 40.225 39.000 -0.323 0.000 1.194 215 F HN 0.037 nan 8.300 nan 0.000 0.443 216 V N 6.721 126.361 119.914 -0.458 0.000 2.293 216 V HA 0.239 4.356 4.120 -0.004 0.000 0.275 216 V C -0.440 175.519 176.094 -0.226 0.000 1.021 216 V CA -0.838 61.211 62.300 -0.417 0.000 0.815 216 V CB 1.173 32.715 31.823 -0.469 0.000 1.025 216 V HN 0.524 nan 8.190 nan 0.000 0.448 217 V N 3.819 123.704 119.914 -0.048 0.000 2.485 217 V HA 0.061 4.178 4.120 -0.004 0.000 0.287 217 V C 0.636 176.645 176.094 -0.142 0.000 1.022 217 V CA -0.120 62.202 62.300 0.038 0.000 1.067 217 V CB 0.712 32.535 31.823 0.001 0.000 0.967 217 V HN 0.854 nan 8.190 nan 0.000 0.479 218 D N 8.436 128.771 120.400 -0.109 0.000 2.401 218 D HA 0.092 4.730 4.640 -0.004 0.000 0.254 218 D C -0.970 175.218 176.300 -0.187 0.000 1.192 218 D CA -1.887 52.024 54.000 -0.148 0.000 0.885 218 D CB 1.671 42.481 40.800 0.016 0.000 1.147 218 D HN 0.294 nan 8.370 nan 0.000 0.478 219 P HA -0.109 nan 4.420 nan 0.000 0.226 219 P C 1.251 178.389 177.300 -0.270 0.000 1.153 219 P CA 0.396 63.217 63.100 -0.465 0.000 0.777 219 P CB 0.470 31.446 31.700 -1.207 0.000 0.794 220 V N -0.374 119.440 119.914 -0.166 0.000 2.788 220 V HA 0.041 4.159 4.120 -0.004 0.000 0.251 220 V C 0.828 176.896 176.094 -0.043 0.000 1.068 220 V CA 1.303 63.589 62.300 -0.024 0.000 1.090 220 V CB -0.690 31.206 31.823 0.123 0.000 0.710 220 V HN 0.122 nan 8.190 nan 0.000 0.467 221 D N -0.763 119.628 120.400 -0.016 0.000 2.470 221 D HA 0.178 4.816 4.640 -0.004 0.000 0.233 221 D C 0.806 177.111 176.300 0.009 0.000 1.372 221 D CA -0.261 53.731 54.000 -0.014 0.000 0.994 221 D CB 1.356 42.154 40.800 -0.003 0.000 1.377 221 D HN 0.156 nan 8.370 nan 0.000 0.586 222 E N 1.377 121.577 120.200 -0.000 0.000 2.219 222 E HA -0.172 4.176 4.350 -0.004 0.000 0.198 222 E C 0.933 177.572 176.600 0.066 0.000 0.998 222 E CA 0.797 57.204 56.400 0.012 0.000 0.818 222 E CB 0.374 30.064 29.700 -0.018 0.000 0.741 222 E HN 0.265 nan 8.360 nan 0.000 0.477 223 K N 0.728 121.169 120.400 0.069 0.000 2.444 223 K HA 0.062 4.380 4.320 -0.004 0.000 0.193 223 K C 0.588 177.314 176.600 0.211 0.000 1.024 223 K CA 0.093 56.454 56.287 0.124 0.000 1.077 223 K CB 0.117 32.654 32.500 0.062 0.000 0.833 223 K HN -0.018 nan 8.250 nan 0.000 0.517 224 R N 1.588 122.178 120.500 0.150 0.000 2.294 224 R HA 0.149 4.487 4.340 -0.004 0.000 0.319 224 R C -0.660 175.547 176.300 -0.155 0.000 0.984 224 R CA -0.214 55.905 56.100 0.033 0.000 0.861 224 R CB 0.570 30.890 30.300 0.034 0.000 1.104 224 R HN 0.007 nan 8.270 nan 0.000 0.451 225 N N 3.582 121.952 118.700 -0.551 0.000 2.437 225 N HA 0.052 4.790 4.740 -0.004 0.000 0.243 225 N C 0.615 175.820 175.510 -0.508 0.000 1.041 225 N CA -0.435 51.960 53.050 -1.093 0.000 0.940 225 N CB 1.100 38.639 38.487 -1.581 0.000 1.133 225 N HN 0.391 nan 8.380 nan 0.000 0.506 226 V N 3.218 122.898 119.914 -0.390 0.000 2.720 226 V HA -0.163 3.955 4.120 -0.004 0.000 0.256 226 V C 1.722 177.672 176.094 -0.239 0.000 1.082 226 V CA 1.907 64.053 62.300 -0.256 0.000 1.101 226 V CB -0.530 31.083 31.823 -0.350 0.000 0.693 226 V HN 0.811 nan 8.190 nan 0.000 0.479 227 A N -0.654 121.985 122.820 -0.302 0.000 2.507 227 A HA 0.617 4.935 4.320 -0.004 0.000 0.270 227 A C 2.064 179.533 177.584 -0.193 0.000 1.318 227 A CA 0.654 52.555 52.037 -0.227 0.000 0.924 227 A CB -0.244 18.676 19.000 -0.133 0.000 1.061 227 A HN 0.423 nan 8.150 nan 0.000 0.516 228 A N 1.237 123.927 122.820 -0.216 0.000 1.927 228 A HA -0.242 4.075 4.320 -0.004 0.000 0.220 228 A C 1.632 179.180 177.584 -0.061 0.000 1.185 228 A CA 2.106 54.050 52.037 -0.155 0.000 0.639 228 A CB -0.433 18.490 19.000 -0.128 0.000 0.820 228 A HN 0.533 nan 8.150 nan 0.000 0.451 229 N N -0.922 117.754 118.700 -0.041 0.000 2.398 229 N HA 0.105 4.843 4.740 -0.004 0.000 0.188 229 N C 0.089 175.588 175.510 -0.018 0.000 1.122 229 N CA -0.073 52.993 53.050 0.026 0.000 0.866 229 N CB -0.282 38.239 38.487 0.056 0.000 0.970 229 N HN 0.448 nan 8.380 nan 0.000 0.462 230 L N 1.948 123.108 121.223 -0.105 0.000 2.433 230 L HA 0.136 4.474 4.340 -0.004 0.000 0.275 230 L C 0.572 177.387 176.870 -0.091 0.000 1.128 230 L CA -0.508 54.231 54.840 -0.168 0.000 0.875 230 L CB -0.029 41.796 42.059 -0.389 0.000 1.171 230 L HN 0.109 nan 8.230 nan 0.000 0.463 231 S N 4.325 120.002 115.700 -0.038 0.000 2.593 231 S HA 0.096 4.563 4.470 -0.004 0.000 0.269 231 S C 1.142 175.728 174.600 -0.024 0.000 1.334 231 S CA -0.205 57.989 58.200 -0.010 0.000 1.015 231 S CB 0.732 63.944 63.200 0.019 0.000 0.912 231 S HN 0.801 nan 8.310 nan 0.000 0.541 232 L N 0.971 122.190 121.223 -0.007 0.000 2.042 232 L HA -0.092 4.246 4.340 -0.004 0.000 0.210 232 L C 1.684 178.559 176.870 0.008 0.000 1.076 232 L CA 2.119 56.957 54.840 -0.003 0.000 0.749 232 L CB -1.146 40.922 42.059 0.015 0.000 0.893 232 L HN 0.760 nan 8.230 nan 0.000 0.432 233 D N -0.573 119.837 120.400 0.017 0.000 2.178 233 D HA -0.126 4.512 4.640 -0.004 0.000 0.202 233 D C 1.824 178.160 176.300 0.060 0.000 0.974 233 D CA 0.880 54.897 54.000 0.029 0.000 0.841 233 D CB -0.218 40.590 40.800 0.015 0.000 0.953 233 D HN 0.427 nan 8.370 nan 0.000 0.478 234 N N 0.398 119.139 118.700 0.069 0.000 2.354 234 N HA -0.062 4.675 4.740 -0.004 0.000 0.179 234 N C 1.828 177.471 175.510 0.222 0.000 1.021 234 N CA 0.100 53.234 53.050 0.141 0.000 0.887 234 N CB -0.103 38.467 38.487 0.138 0.000 0.974 234 N HN 0.188 nan 8.380 nan 0.000 0.437 235 L N 1.094 122.376 121.223 0.098 0.000 2.027 235 L HA 0.029 4.367 4.340 -0.004 0.000 0.206 235 L C 2.048 179.041 176.870 0.204 0.000 1.074 235 L CA 1.654 56.544 54.840 0.083 0.000 0.745 235 L CB -0.988 40.942 42.059 -0.216 0.000 0.898 235 L HN 0.077 nan 8.230 nan 0.000 0.433 236 A N -0.032 122.862 122.820 0.123 0.000 1.883 236 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 236 A C 2.415 180.097 177.584 0.163 0.000 1.186 236 A CA 2.011 54.122 52.037 0.124 0.000 0.624 236 A CB -0.629 18.413 19.000 0.069 0.000 0.822 236 A HN 0.558 nan 8.150 nan 0.000 0.444 237 R N -2.070 118.533 120.500 0.171 0.000 2.081 237 R HA -0.129 4.209 4.340 -0.004 0.000 0.235 237 R C 2.028 178.481 176.300 0.254 0.000 1.131 237 R CA 1.577 57.790 56.100 0.188 0.000 0.960 237 R CB -0.544 29.848 30.300 0.153 0.000 0.856 237 R HN 0.586 nan 8.270 nan 0.000 0.436 238 F N 1.336 121.390 119.950 0.174 0.000 2.134 238 F HA -0.175 4.350 4.527 -0.003 0.000 0.299 238 F C 2.071 177.938 175.800 0.111 0.000 1.097 238 F CA 1.139 59.242 58.000 0.171 0.000 1.264 238 F CB -0.347 38.830 39.000 0.296 0.000 1.001 238 F HN -0.290 nan 8.300 nan 0.000 0.479 239 V N -0.048 119.890 119.914 0.040 0.000 2.332 239 V HA -0.344 3.774 4.120 -0.004 0.000 0.248 239 V C 2.365 178.392 176.094 -0.112 0.000 1.055 239 V CA 2.422 64.648 62.300 -0.123 0.000 1.038 239 V CB -1.032 30.834 31.823 0.073 0.000 0.651 239 V HN 0.486 nan 8.190 nan 0.000 0.450 240 H N -0.077 118.957 119.070 -0.060 0.000 2.326 240 H HA -0.086 4.467 4.556 -0.005 0.000 0.301 240 H C 2.069 177.384 175.328 -0.021 0.000 1.081 240 H CA 1.890 57.921 56.048 -0.029 0.000 1.334 240 H CB -0.279 29.491 29.762 0.013 0.000 1.385 240 H HN 0.302 nan 8.280 nan 0.000 0.504 241 L N -0.841 120.367 121.223 -0.026 0.000 2.079 241 L HA -0.273 4.064 4.340 -0.004 0.000 0.210 241 L C 2.741 179.599 176.870 -0.021 0.000 1.081 241 L CA 1.264 56.126 54.840 0.036 0.000 0.752 241 L CB -0.560 41.542 42.059 0.070 0.000 0.896 241 L HN 0.461 nan 8.230 nan 0.000 0.433 242 C N -0.471 118.660 119.300 -0.282 0.000 2.429 242 C HA -0.136 4.321 4.460 -0.004 0.000 0.277 242 C C 2.931 177.750 174.990 -0.285 0.000 1.262 242 C CA 0.622 59.388 59.018 -0.421 0.000 1.733 242 C CB -0.920 26.348 27.740 -0.786 0.000 2.010 242 C HN 0.438 nan 8.230 nan 0.000 0.483 243 R N 0.575 120.913 120.500 -0.270 0.000 2.081 243 R HA -0.109 4.228 4.340 -0.004 0.000 0.235 243 R C 2.209 178.390 176.300 -0.198 0.000 1.131 243 R CA 1.169 57.137 56.100 -0.220 0.000 0.960 243 R CB -0.272 29.914 30.300 -0.190 0.000 0.856 243 R HN 0.556 nan 8.270 nan 0.000 0.436 244 E N 0.120 120.191 120.200 -0.216 0.000 2.072 244 E HA -0.184 4.163 4.350 -0.004 0.000 0.191 244 E C 1.725 178.274 176.600 -0.085 0.000 0.985 244 E CA 0.940 57.285 56.400 -0.092 0.000 0.801 244 E CB -0.239 29.468 29.700 0.011 0.000 0.750 244 E HN 0.238 nan 8.360 nan 0.000 0.452 245 F N 1.209 120.889 119.950 -0.451 0.000 2.102 245 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 245 F C 2.191 177.741 175.800 -0.417 0.000 1.105 245 F CA 1.237 58.731 58.000 -0.844 0.000 1.239 245 F CB -0.065 38.419 39.000 -0.859 0.000 0.991 245 F HN -0.071 nan 8.300 nan 0.000 0.474 246 M N 0.006 119.443 119.600 -0.271 0.000 2.229 246 M HA -0.158 4.320 4.480 -0.004 0.000 0.264 246 M C 2.095 178.236 176.300 -0.265 0.000 1.063 246 M CA 1.402 56.539 55.300 -0.272 0.000 1.114 246 M CB -1.322 31.171 32.600 -0.178 0.000 1.387 246 M HN 0.225 nan 8.290 nan 0.000 0.420 247 E N 0.608 120.679 120.200 -0.214 0.000 2.106 247 E HA 0.016 4.364 4.350 -0.004 0.000 0.192 247 E C -0.036 176.471 176.600 -0.155 0.000 0.984 247 E CA 1.252 57.562 56.400 -0.149 0.000 0.806 247 E CB 0.191 29.831 29.700 -0.101 0.000 0.750 247 E HN 0.333 nan 8.360 nan 0.000 0.458 248 A N 0.872 123.573 122.820 -0.197 0.000 3.158 248 A HA 0.327 4.644 4.320 -0.004 0.000 0.302 248 A C -2.716 174.717 177.584 -0.252 0.000 1.162 248 A CA -1.197 50.745 52.037 -0.157 0.000 0.824 248 A CB 0.476 19.457 19.000 -0.032 0.000 1.322 248 A HN 0.043 nan 8.150 nan 0.000 0.510 249 P HA 0.204 nan 4.420 nan 0.000 0.265 249 P C -0.051 177.142 177.300 -0.179 0.000 1.193 249 P CA 0.750 63.305 63.100 -0.908 0.000 0.765 249 P CB 1.357 32.444 31.700 -1.022 0.000 0.823 250 S N 2.302 118.131 115.700 0.214 0.000 2.541 250 S HA 0.239 4.706 4.470 -0.004 0.000 0.271 250 S C 0.502 175.468 174.600 0.609 0.000 1.133 250 S CA -0.694 57.743 58.200 0.395 0.000 0.876 250 S CB 1.045 64.482 63.200 0.395 0.000 1.105 250 S HN 0.235 nan 8.310 nan 0.000 0.470 251 L N 4.991 126.451 121.223 0.394 0.000 2.362 251 L HA 0.260 4.598 4.340 -0.004 0.000 0.219 251 L C 2.128 179.248 176.870 0.415 0.000 1.134 251 L CA 2.462 57.548 54.840 0.411 0.000 0.807 251 L CB -0.923 41.249 42.059 0.189 0.000 0.927 251 L HN 0.924 nan 8.230 nan 0.000 0.447 252 G N -1.154 107.815 108.800 0.283 0.000 2.479 252 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.220 252 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.220 252 G C 1.301 176.220 174.900 0.031 0.000 1.115 252 G CA 0.723 45.878 45.100 0.092 0.000 0.757 252 G HN 0.443 nan 8.290 nan 0.000 0.560 253 F N -0.477 119.539 119.950 0.109 0.000 2.451 253 F HA 0.206 4.730 4.527 -0.005 0.000 0.299 253 F C 1.586 177.158 175.800 -0.381 0.000 1.101 253 F CA 0.421 58.329 58.000 -0.153 0.000 1.436 253 F CB -0.072 38.888 39.000 -0.067 0.000 1.074 253 F HN 0.095 nan 8.300 nan 0.000 0.553 254 F N -0.234 119.810 119.950 0.156 0.000 2.695 254 F HA 0.191 4.715 4.527 -0.006 0.000 0.303 254 F C 0.630 176.429 175.800 -0.001 0.000 1.091 254 F CA -0.096 57.937 58.000 0.055 0.000 1.300 254 F CB -0.183 38.846 39.000 0.049 0.000 1.071 254 F HN -0.354 nan 8.300 nan 0.000 0.578 255 K N 1.093 121.559 120.400 0.109 0.000 2.182 255 K HA 0.372 4.690 4.320 -0.004 0.000 0.262 255 K C -2.583 173.998 176.600 -0.031 0.000 0.957 255 K CA -1.948 54.359 56.287 0.034 0.000 0.842 255 K CB 1.077 33.579 32.500 0.004 0.000 1.099 255 K HN -0.237 nan 8.250 nan 0.000 0.438 256 P HA -0.018 nan 4.420 nan 0.000 0.268 256 P C -0.847 176.440 177.300 -0.022 0.000 1.205 256 P CA -0.001 63.099 63.100 -0.000 0.000 0.771 256 P CB 0.495 32.228 31.700 0.056 0.000 0.858 257 K N 1.870 122.257 120.400 -0.021 0.000 2.258 257 K HA 0.185 4.503 4.320 -0.004 0.000 0.264 257 K C 0.146 176.814 176.600 0.114 0.000 1.007 257 K CA -0.236 56.037 56.287 -0.024 0.000 0.941 257 K CB 0.360 32.834 32.500 -0.043 0.000 0.966 257 K HN 0.595 nan 8.250 nan 0.000 0.480 258 H N 1.595 120.643 119.070 -0.036 0.000 2.489 258 H HA 0.149 4.702 4.556 -0.003 0.000 0.322 258 H C -1.986 173.325 175.328 -0.029 0.000 1.091 258 H CA -2.181 53.851 56.048 -0.027 0.000 1.291 258 H CB 0.945 30.693 29.762 -0.022 0.000 1.436 258 H HN 0.320 nan 8.280 nan 0.000 0.480 259 P HA -0.091 nan 4.420 nan 0.000 0.256 259 P C -0.328 176.965 177.300 -0.012 0.000 1.173 259 P CA 0.265 63.358 63.100 -0.012 0.000 0.768 259 P CB 0.279 31.947 31.700 -0.053 0.000 0.758 260 L N 3.379 124.594 121.223 -0.013 0.000 2.584 260 L HA -0.028 4.310 4.340 -0.004 0.000 0.272 260 L C 0.979 177.831 176.870 -0.031 0.000 1.195 260 L CA 0.586 55.414 54.840 -0.020 0.000 0.920 260 L CB -0.163 41.877 42.059 -0.030 0.000 1.173 260 L HN 0.386 nan 8.230 nan 0.000 0.489 261 E N 4.777 124.961 120.200 -0.028 0.000 2.089 261 E HA 0.464 4.812 4.350 -0.004 0.000 0.284 261 E C -0.634 175.943 176.600 -0.039 0.000 1.023 261 E CA -0.153 56.227 56.400 -0.033 0.000 0.819 261 E CB 1.551 31.235 29.700 -0.027 0.000 1.076 261 E HN 0.409 nan 8.360 nan 0.000 0.396 262 I N 2.274 122.814 120.570 -0.050 0.000 2.607 262 I HA 0.219 4.386 4.170 -0.004 0.000 0.290 262 I C -0.521 175.554 176.117 -0.070 0.000 1.129 262 I CA -0.605 60.656 61.300 -0.065 0.000 1.042 262 I CB 1.440 39.387 38.000 -0.088 0.000 1.242 262 I HN 0.415 nan 8.210 nan 0.000 0.421 263 E N 7.270 127.431 120.200 -0.065 0.000 2.374 263 E HA 0.173 4.521 4.350 -0.004 0.000 0.260 263 E C -1.968 174.577 176.600 -0.091 0.000 1.101 263 E CA -1.411 54.957 56.400 -0.054 0.000 0.907 263 E CB 0.549 30.228 29.700 -0.035 0.000 1.014 263 E HN 0.452 nan 8.360 nan 0.000 0.427 264 P HA -0.177 nan 4.420 nan 0.000 0.216 264 P C 0.663 177.896 177.300 -0.113 0.000 1.150 264 P CA 1.304 64.369 63.100 -0.058 0.000 0.837 264 P CB 0.218 31.995 31.700 0.128 0.000 0.786 265 E N -0.745 119.434 120.200 -0.036 0.000 2.110 265 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 265 E C 2.228 178.779 176.600 -0.081 0.000 0.988 265 E CA 0.690 57.075 56.400 -0.024 0.000 0.804 265 E CB -0.285 29.414 29.700 -0.002 0.000 0.745 265 E HN 0.148 nan 8.360 nan 0.000 0.458 266 R N 0.574 121.007 120.500 -0.113 0.000 2.148 266 R HA -0.078 4.260 4.340 -0.004 0.000 0.223 266 R C 2.188 178.370 176.300 -0.197 0.000 1.088 266 R CA 0.424 56.453 56.100 -0.119 0.000 0.985 266 R CB -0.039 30.203 30.300 -0.096 0.000 0.880 266 R HN 0.138 nan 8.270 nan 0.000 0.451 267 L N 1.013 122.023 121.223 -0.354 0.000 2.072 267 L HA -0.066 4.271 4.340 -0.004 0.000 0.205 267 L C 2.480 179.004 176.870 -0.576 0.000 1.079 267 L CA 1.602 56.097 54.840 -0.575 0.000 0.752 267 L CB -0.576 40.877 42.059 -1.011 0.000 0.906 267 L HN 0.027 nan 8.230 nan 0.000 0.436 268 R N -0.455 119.748 120.500 -0.495 0.000 2.096 268 R HA -0.222 4.115 4.340 -0.004 0.000 0.235 268 R C 2.384 178.687 176.300 0.003 0.000 1.127 268 R CA 1.772 57.861 56.100 -0.019 0.000 0.968 268 R CB -0.141 30.281 30.300 0.203 0.000 0.861 268 R HN 0.303 nan 8.270 nan 0.000 0.440 269 K N 0.417 120.789 120.400 -0.047 0.000 2.026 269 K HA -0.124 4.194 4.320 -0.004 0.000 0.208 269 K C 2.036 178.623 176.600 -0.022 0.000 1.048 269 K CA 1.624 57.898 56.287 -0.021 0.000 0.929 269 K CB -0.093 32.388 32.500 -0.032 0.000 0.713 269 K HN 0.189 nan 8.250 nan 0.000 0.439 270 I N 0.559 121.095 120.570 -0.057 0.000 2.179 270 I HA -0.282 3.886 4.170 -0.004 0.000 0.242 270 I C 2.199 178.313 176.117 -0.006 0.000 1.088 270 I CA 0.969 62.244 61.300 -0.041 0.000 1.357 270 I CB -0.194 37.762 38.000 -0.073 0.000 1.051 270 I HN 0.005 nan 8.210 nan 0.000 0.409 271 V N 0.641 120.560 119.914 0.008 0.000 2.295 271 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 271 V C 2.335 178.475 176.094 0.076 0.000 1.049 271 V CA 1.971 64.315 62.300 0.074 0.000 1.024 271 V CB -0.685 31.242 31.823 0.172 0.000 0.648 271 V HN 0.424 nan 8.190 nan 0.000 0.447 272 E N -0.416 119.828 120.200 0.073 0.000 2.153 272 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 272 E C 2.231 178.858 176.600 0.044 0.000 0.988 272 E CA 1.341 57.779 56.400 0.064 0.000 0.811 272 E CB -0.059 29.677 29.700 0.061 0.000 0.746 272 E HN 0.658 nan 8.360 nan 0.000 0.466 273 E N 0.461 120.680 120.200 0.031 0.000 2.107 273 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 273 E C 1.918 178.534 176.600 0.026 0.000 0.982 273 E CA 0.621 57.034 56.400 0.022 0.000 0.809 273 E CB 0.215 29.922 29.700 0.010 0.000 0.756 273 E HN 0.074 nan 8.360 nan 0.000 0.459 274 R N -0.953 119.565 120.500 0.031 0.000 2.148 274 R HA 0.032 4.370 4.340 -0.004 0.000 0.223 274 R C 1.325 177.652 176.300 0.045 0.000 1.088 274 R CA 0.677 56.798 56.100 0.035 0.000 0.985 274 R CB 0.080 30.403 30.300 0.038 0.000 0.880 274 R HN 0.270 nan 8.270 nan 0.000 0.451 275 G N 1.486 110.317 108.800 0.052 0.000 2.198 275 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.260 275 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.260 275 G C 0.231 175.172 174.900 0.069 0.000 1.025 275 G CA 0.682 45.816 45.100 0.057 0.000 0.769 275 G HN 0.479 nan 8.290 nan 0.000 0.507 276 T N -2.640 111.962 114.554 0.080 0.000 2.923 276 T HA 0.824 5.171 4.350 -0.004 0.000 0.281 276 T C 0.278 175.050 174.700 0.120 0.000 0.995 276 T CA 0.079 62.236 62.100 0.096 0.000 0.985 276 T CB 2.273 71.197 68.868 0.092 0.000 1.114 276 T HN 1.649 nan 8.240 nan 0.000 0.548 277 A N 0.981 123.890 122.820 0.148 0.000 2.249 277 A HA 0.651 4.969 4.320 -0.004 0.000 0.314 277 A C -0.496 177.246 177.584 0.263 0.000 1.290 277 A CA -0.697 51.462 52.037 0.204 0.000 0.893 277 A CB 0.169 19.294 19.000 0.209 0.000 1.165 277 A HN 0.736 nan 8.150 nan 0.000 0.530 278 V N 4.193 124.260 119.914 0.255 0.000 2.448 278 V HA 0.759 4.876 4.120 -0.004 0.000 0.295 278 V C -0.591 175.673 176.094 0.282 0.000 1.025 278 V CA -0.207 62.207 62.300 0.190 0.000 0.859 278 V CB 0.685 32.613 31.823 0.174 0.000 0.988 278 V HN 0.922 nan 8.190 nan 0.000 0.431 279 F N 2.747 122.770 119.950 0.122 0.000 2.779 279 F HA 0.988 5.512 4.527 -0.004 0.000 0.316 279 F C -0.604 175.316 175.800 0.200 0.000 1.164 279 F CA -1.099 56.968 58.000 0.112 0.000 0.924 279 F CB 1.459 40.505 39.000 0.076 0.000 1.348 279 F HN 0.620 nan 8.300 nan 0.000 0.467 280 A N 0.741 123.805 122.820 0.407 0.000 2.539 280 A HA 0.768 5.086 4.320 -0.004 0.000 0.296 280 A C -1.986 175.867 177.584 0.448 0.000 1.073 280 A CA -0.922 51.328 52.037 0.356 0.000 0.700 280 A CB 1.754 20.915 19.000 0.267 0.000 1.296 280 A HN 0.930 nan 8.150 nan 0.000 0.405 281 V N 2.279 122.465 119.914 0.453 0.000 2.350 281 V HA 0.397 4.515 4.120 -0.004 0.000 0.276 281 V C 0.234 176.531 176.094 0.337 0.000 1.028 281 V CA -0.375 62.173 62.300 0.414 0.000 0.860 281 V CB 1.151 33.214 31.823 0.399 0.000 0.990 281 V HN 0.849 nan 8.190 nan 0.000 0.453 282 K N 5.857 126.385 120.400 0.215 0.000 2.182 282 K HA 0.749 5.067 4.320 -0.004 0.000 0.262 282 K C -1.208 175.426 176.600 0.057 0.000 0.957 282 K CA -0.425 55.813 56.287 -0.081 0.000 0.842 282 K CB 1.391 33.802 32.500 -0.148 0.000 1.099 282 K HN 0.590 nan 8.250 nan 0.000 0.438 283 F N -0.147 119.775 119.950 -0.046 0.000 2.741 283 F HA 0.525 5.050 4.527 -0.004 0.000 0.313 283 F C -1.019 174.953 175.800 0.287 0.000 1.153 283 F CA -1.496 56.561 58.000 0.095 0.000 0.931 283 F CB 0.675 39.677 39.000 0.004 0.000 1.335 283 F HN 0.197 nan 8.300 nan 0.000 0.460 284 R N 1.727 122.513 120.500 0.476 0.000 2.491 284 R HA 0.187 4.525 4.340 -0.004 0.000 0.283 284 R C -0.391 175.959 176.300 0.084 0.000 1.072 284 R CA -0.562 55.616 56.100 0.131 0.000 1.048 284 R CB 0.917 31.270 30.300 0.089 0.000 0.983 284 R HN 0.809 nan 8.270 nan 0.000 0.450 285 K N 5.100 125.436 120.400 -0.107 0.000 2.383 285 K HA 0.109 4.427 4.320 -0.004 0.000 0.286 285 K C -1.877 174.725 176.600 0.004 0.000 1.051 285 K CA -1.181 55.069 56.287 -0.061 0.000 0.974 285 K CB 0.484 32.917 32.500 -0.111 0.000 0.968 285 K HN 0.298 nan 8.250 nan 0.000 0.475 286 P HA 0.062 nan 4.420 nan 0.000 0.272 286 P C -1.023 176.287 177.300 0.016 0.000 1.223 286 P CA -0.274 62.852 63.100 0.044 0.000 0.784 286 P CB 0.568 32.307 31.700 0.064 0.000 0.923 287 D N 2.054 122.460 120.400 0.009 0.000 2.551 287 D HA 0.239 4.876 4.640 -0.004 0.000 0.223 287 D C 0.388 176.698 176.300 0.017 0.000 1.144 287 D CA 0.414 54.417 54.000 0.006 0.000 1.025 287 D CB -0.784 40.015 40.800 -0.002 0.000 1.085 287 D HN 0.321 nan 8.370 nan 0.000 0.506 288 I N -2.678 117.908 120.570 0.025 0.000 3.095 288 I HA 0.534 4.702 4.170 -0.004 0.000 0.310 288 I C 0.143 176.290 176.117 0.049 0.000 1.196 288 I CA -1.540 59.782 61.300 0.037 0.000 0.985 288 I CB 1.695 39.720 38.000 0.042 0.000 1.250 288 I HN -0.130 nan 8.210 nan 0.000 0.446 289 V N -0.200 119.750 119.914 0.060 0.000 3.096 289 V HA 0.205 4.323 4.120 -0.004 0.000 0.306 289 V C 0.742 176.911 176.094 0.125 0.000 1.088 289 V CA 0.270 62.616 62.300 0.076 0.000 1.129 289 V CB 0.647 32.507 31.823 0.060 0.000 1.014 289 V HN 0.876 nan 8.190 nan 0.000 0.486 290 D N 1.133 121.634 120.400 0.168 0.000 2.123 290 D HA -0.152 4.486 4.640 -0.004 0.000 0.196 290 D C 1.604 178.116 176.300 0.354 0.000 0.992 290 D CA 2.032 56.228 54.000 0.327 0.000 0.833 290 D CB -0.200 40.767 40.800 0.278 0.000 0.954 290 D HN 0.822 nan 8.370 nan 0.000 0.455 291 D N -0.534 119.994 120.400 0.212 0.000 2.350 291 D HA -0.097 4.540 4.640 -0.004 0.000 0.216 291 D C 1.651 178.161 176.300 0.350 0.000 0.968 291 D CA 0.505 54.669 54.000 0.272 0.000 0.894 291 D CB -0.011 40.812 40.800 0.038 0.000 0.909 291 D HN 0.131 nan 8.370 nan 0.000 0.520 292 N N -0.139 118.691 118.700 0.216 0.000 2.428 292 N HA -0.047 4.690 4.740 -0.004 0.000 0.181 292 N C 1.574 177.147 175.510 0.105 0.000 1.028 292 N CA 0.107 53.247 53.050 0.151 0.000 0.877 292 N CB -0.178 38.371 38.487 0.105 0.000 1.064 292 N HN 0.054 nan 8.380 nan 0.000 0.434 293 L N 0.324 121.601 121.223 0.091 0.000 2.017 293 L HA -0.023 4.314 4.340 -0.004 0.000 0.208 293 L C 1.717 178.505 176.870 -0.137 0.000 1.073 293 L CA 1.712 56.534 54.840 -0.030 0.000 0.745 293 L CB -1.122 40.886 42.059 -0.085 0.000 0.894 293 L HN 0.167 nan 8.230 nan 0.000 0.432 294 Y N 0.007 120.318 120.300 0.019 0.000 2.165 294 Y HA -0.153 4.395 4.550 -0.004 0.000 0.286 294 Y C -0.304 175.518 175.900 -0.130 0.000 1.155 294 Y CA 2.116 60.192 58.100 -0.039 0.000 1.164 294 Y CB -1.925 36.602 38.460 0.111 0.000 0.978 294 Y HN 0.296 nan 8.280 nan 0.000 0.513 295 P HA -0.147 nan 4.420 nan 0.000 0.220 295 P C 1.111 178.348 177.300 -0.106 0.000 1.148 295 P CA 1.671 64.721 63.100 -0.083 0.000 0.803 295 P CB 0.003 31.614 31.700 -0.148 0.000 0.782 296 Q N -0.904 118.838 119.800 -0.096 0.000 2.123 296 Q HA -0.047 4.290 4.340 -0.004 0.000 0.199 296 Q C 2.075 177.978 176.000 -0.161 0.000 0.966 296 Q CA 1.014 56.761 55.803 -0.093 0.000 0.845 296 Q CB -0.523 28.184 28.738 -0.051 0.000 0.907 296 Q HN 0.289 nan 8.270 nan 0.000 0.439 297 L N 0.459 121.492 121.223 -0.318 0.000 2.093 297 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 297 L C 2.039 178.551 176.870 -0.596 0.000 1.085 297 L CA 1.152 55.678 54.840 -0.524 0.000 0.755 297 L CB -0.330 41.139 42.059 -0.985 0.000 0.904 297 L HN 0.256 nan 8.230 nan 0.000 0.435 298 E N -0.146 119.740 120.200 -0.522 0.000 2.072 298 E HA -0.243 4.105 4.350 -0.004 0.000 0.191 298 E C 2.253 178.835 176.600 -0.030 0.000 0.985 298 E CA 0.894 57.204 56.400 -0.150 0.000 0.801 298 E CB -0.083 29.617 29.700 0.000 0.000 0.750 298 E HN 0.327 nan 8.360 nan 0.000 0.452 299 R N 0.873 121.340 120.500 -0.055 0.000 2.070 299 R HA -0.133 4.205 4.340 -0.004 0.000 0.233 299 R C 2.321 178.641 176.300 0.033 0.000 1.137 299 R CA 1.373 57.469 56.100 -0.005 0.000 0.945 299 R CB -0.259 30.030 30.300 -0.019 0.000 0.845 299 R HN 0.152 nan 8.270 nan 0.000 0.430 300 A N 0.124 122.952 122.820 0.013 0.000 1.883 300 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 300 A C 2.220 179.907 177.584 0.171 0.000 1.186 300 A CA 2.072 54.146 52.037 0.061 0.000 0.624 300 A CB -0.941 18.070 19.000 0.018 0.000 0.822 300 A HN 0.509 nan 8.150 nan 0.000 0.444 301 S N -0.810 115.003 115.700 0.188 0.000 2.368 301 S HA -0.223 4.245 4.470 -0.004 0.000 0.225 301 S C 2.232 177.051 174.600 0.365 0.000 1.030 301 S CA 1.680 60.078 58.200 0.330 0.000 0.999 301 S CB -0.372 62.993 63.200 0.275 0.000 0.844 301 S HN 0.638 nan 8.310 nan 0.000 0.459 302 R N 0.505 121.133 120.500 0.213 0.000 2.066 302 R HA -0.026 4.311 4.340 -0.004 0.000 0.232 302 R C 2.240 178.661 176.300 0.201 0.000 1.131 302 R CA 1.341 57.549 56.100 0.179 0.000 0.955 302 R CB -0.167 30.184 30.300 0.085 0.000 0.851 302 R HN 0.210 nan 8.270 nan 0.000 0.432 303 K N 0.588 121.071 120.400 0.139 0.000 2.057 303 K HA -0.136 4.182 4.320 -0.004 0.000 0.207 303 K C 2.104 178.679 176.600 -0.042 0.000 1.049 303 K CA 1.405 57.739 56.287 0.079 0.000 0.931 303 K CB -0.285 32.281 32.500 0.109 0.000 0.714 303 K HN 0.347 nan 8.250 nan 0.000 0.440 304 I N -0.075 120.498 120.570 0.004 0.000 2.315 304 I HA -0.230 3.937 4.170 -0.004 0.000 0.248 304 I C 2.285 178.359 176.117 -0.072 0.000 1.117 304 I CA 0.739 61.926 61.300 -0.189 0.000 1.404 304 I CB -0.238 37.668 38.000 -0.158 0.000 1.071 304 I HN -0.037 nan 8.210 nan 0.000 0.419 305 F N 2.033 122.019 119.950 0.059 0.000 2.095 305 F HA -0.247 4.277 4.527 -0.004 0.000 0.298 305 F C 2.459 178.266 175.800 0.012 0.000 1.104 305 F CA 1.853 59.915 58.000 0.103 0.000 1.232 305 F CB -0.126 38.994 39.000 0.200 0.000 0.987 305 F HN 0.026 nan 8.300 nan 0.000 0.475 306 E N -0.531 119.828 120.200 0.264 0.000 2.110 306 E HA -0.255 4.092 4.350 -0.004 0.000 0.193 306 E C 2.059 178.641 176.600 -0.030 0.000 0.988 306 E CA 1.466 57.946 56.400 0.133 0.000 0.804 306 E CB -0.539 29.235 29.700 0.123 0.000 0.745 306 E HN 0.552 nan 8.360 nan 0.000 0.458 307 F N 1.607 121.388 119.950 -0.282 0.000 2.134 307 F HA -0.158 4.366 4.527 -0.004 0.000 0.299 307 F C 1.865 177.525 175.800 -0.232 0.000 1.097 307 F CA 1.244 59.015 58.000 -0.382 0.000 1.264 307 F CB -0.198 38.272 39.000 -0.884 0.000 1.001 307 F HN -0.109 nan 8.300 nan 0.000 0.479 308 L N 0.253 121.239 121.223 -0.395 0.000 2.083 308 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 308 L C 2.419 179.102 176.870 -0.311 0.000 1.083 308 L CA 1.741 56.362 54.840 -0.364 0.000 0.752 308 L CB -0.825 41.063 42.059 -0.284 0.000 0.899 308 L HN 0.210 nan 8.230 nan 0.000 0.433 309 E N -0.116 119.898 120.200 -0.311 0.000 2.051 309 E HA -0.211 4.136 4.350 -0.004 0.000 0.192 309 E C 2.357 178.841 176.600 -0.192 0.000 0.991 309 E CA 0.946 57.216 56.400 -0.217 0.000 0.799 309 E CB -0.109 29.528 29.700 -0.105 0.000 0.748 309 E HN 0.379 nan 8.360 nan 0.000 0.449 310 R N 0.729 121.108 120.500 -0.202 0.000 2.105 310 R HA -0.110 4.227 4.340 -0.004 0.000 0.239 310 R C 1.600 177.750 176.300 -0.251 0.000 1.135 310 R CA 0.925 56.918 56.100 -0.178 0.000 0.967 310 R CB -0.016 30.201 30.300 -0.137 0.000 0.861 310 R HN 0.125 nan 8.270 nan 0.000 0.442 311 E N 0.590 120.548 120.200 -0.403 0.000 2.445 311 E HA 0.003 4.351 4.350 -0.004 0.000 0.189 311 E C -0.229 176.026 176.600 -0.574 0.000 1.069 311 E CA -0.031 56.107 56.400 -0.436 0.000 0.871 311 E CB -0.077 29.337 29.700 -0.477 0.000 0.991 311 E HN 0.251 nan 8.360 nan 0.000 0.481 312 N N -0.009 118.450 118.700 -0.402 0.000 2.735 312 N HA -0.213 4.524 4.740 -0.004 0.000 0.248 312 N C -0.015 175.237 175.510 -0.430 0.000 1.083 312 N CA 0.542 53.377 53.050 -0.357 0.000 0.703 312 N CB -1.782 36.522 38.487 -0.305 0.000 1.005 312 N HN 0.258 nan 8.380 nan 0.000 0.550 313 F N 0.264 120.122 119.950 -0.152 0.000 2.727 313 F HA 0.293 4.817 4.527 -0.004 0.000 0.302 313 F C 1.299 177.038 175.800 -0.102 0.000 1.097 313 F CA -0.151 57.783 58.000 -0.109 0.000 1.330 313 F CB 0.132 39.056 39.000 -0.128 0.000 1.084 313 F HN 0.022 nan 8.300 nan 0.000 0.578 314 M N 1.219 120.811 119.600 -0.014 0.000 2.516 314 M HA -0.160 4.318 4.480 -0.004 0.000 0.183 314 M C -2.549 173.720 176.300 -0.051 0.000 0.928 314 M CA -0.328 54.950 55.300 -0.036 0.000 0.573 314 M CB -1.658 30.944 32.600 0.002 0.000 1.126 314 M HN -0.146 nan 8.290 nan 0.000 0.859 315 P HA 0.058 nan 4.420 nan 0.000 0.268 315 P C 0.314 177.584 177.300 -0.050 0.000 1.205 315 P CA 0.079 63.022 63.100 -0.263 0.000 0.771 315 P CB 1.078 32.268 31.700 -0.850 0.000 0.858 316 L N 1.902 123.191 121.223 0.111 0.000 2.189 316 L HA 0.188 4.526 4.340 -0.004 0.000 0.199 316 L C 1.641 178.706 176.870 0.325 0.000 1.074 316 L CA 1.056 56.009 54.840 0.188 0.000 0.783 316 L CB 0.027 42.157 42.059 0.118 0.000 0.955 316 L HN 0.473 nan 8.230 nan 0.000 0.460 317 R N -1.574 119.134 120.500 0.347 0.000 2.733 317 R HA 0.354 4.692 4.340 -0.004 0.000 0.272 317 R C -1.470 174.990 176.300 0.267 0.000 1.029 317 R CA -0.246 56.032 56.100 0.298 0.000 0.888 317 R CB 2.139 32.500 30.300 0.101 0.000 1.251 317 R HN 0.120 nan 8.270 nan 0.000 0.464 318 S N 0.432 116.195 115.700 0.105 0.000 2.661 318 S HA 0.981 5.448 4.470 -0.004 0.000 0.285 318 S C -1.337 173.156 174.600 -0.177 0.000 1.138 318 S CA -0.328 57.828 58.200 -0.074 0.000 0.855 318 S CB 2.420 65.642 63.200 0.037 0.000 1.136 318 S HN 0.868 nan 8.310 nan 0.000 0.484 319 A N 0.367 123.019 122.820 -0.281 0.000 2.566 319 A HA 0.850 5.167 4.320 -0.004 0.000 0.290 319 A C -1.620 175.848 177.584 -0.194 0.000 1.071 319 A CA -0.879 50.980 52.037 -0.297 0.000 0.658 319 A CB 0.616 19.459 19.000 -0.262 0.000 1.285 319 A HN 1.855 nan 8.150 nan 0.000 0.427 320 F N -1.188 118.728 119.950 -0.056 0.000 2.662 320 F HA 0.947 5.473 4.527 -0.003 0.000 0.312 320 F C -0.774 175.058 175.800 0.052 0.000 1.113 320 F CA -1.091 56.904 58.000 -0.008 0.000 0.951 320 F CB 1.697 40.703 39.000 0.010 0.000 1.344 320 F HN 0.697 nan 8.300 nan 0.000 0.462 321 K N 1.120 121.739 120.400 0.364 0.000 2.523 321 K HA 0.843 5.161 4.320 -0.004 0.000 0.257 321 K C -2.103 174.670 176.600 0.289 0.000 0.932 321 K CA -0.521 55.940 56.287 0.290 0.000 0.812 321 K CB 2.255 34.850 32.500 0.159 0.000 1.326 321 K HN 1.211 nan 8.250 nan 0.000 0.433 322 A N 2.600 125.562 122.820 0.236 0.000 2.304 322 A HA 0.607 4.924 4.320 -0.004 0.000 0.314 322 A C -0.334 177.358 177.584 0.180 0.000 1.187 322 A CA -0.329 51.783 52.037 0.124 0.000 0.810 322 A CB 0.643 19.642 19.000 -0.001 0.000 1.183 322 A HN 0.902 nan 8.150 nan 0.000 0.487 323 S N 1.524 117.341 115.700 0.195 0.000 2.623 323 S HA 0.435 4.902 4.470 -0.004 0.000 0.287 323 S C 0.649 175.319 174.600 0.117 0.000 1.123 323 S CA -0.268 58.049 58.200 0.195 0.000 1.016 323 S CB 0.343 63.727 63.200 0.307 0.000 1.233 323 S HN 0.547 nan 8.310 nan 0.000 0.512 324 E N 0.698 120.959 120.200 0.101 0.000 2.072 324 E HA -0.016 4.331 4.350 -0.004 0.000 0.190 324 E C 1.502 178.084 176.600 -0.030 0.000 0.982 324 E CA 1.127 57.553 56.400 0.042 0.000 0.803 324 E CB -0.105 29.620 29.700 0.043 0.000 0.755 324 E HN 0.615 nan 8.360 nan 0.000 0.453 325 E N -1.335 118.823 120.200 -0.071 0.000 2.434 325 E HA 0.166 4.514 4.350 -0.004 0.000 0.207 325 E C 0.094 176.342 176.600 -0.587 0.000 0.929 325 E CA 0.060 56.251 56.400 -0.348 0.000 1.001 325 E CB 0.518 29.920 29.700 -0.496 0.000 1.016 325 E HN 0.054 nan 8.360 nan 0.000 0.502 326 F N -0.477 119.428 119.950 -0.075 0.000 2.611 326 F HA 0.437 4.962 4.527 -0.004 0.000 0.324 326 F C 0.002 175.557 175.800 -0.407 0.000 1.061 326 F CA -1.006 56.830 58.000 -0.273 0.000 0.954 326 F CB 1.524 40.309 39.000 -0.358 0.000 1.301 326 F HN -0.271 nan 8.300 nan 0.000 0.482 327 C N 0.826 119.759 119.300 -0.613 0.000 2.614 327 C HA 0.701 5.159 4.460 -0.004 0.000 0.320 327 C C -1.380 173.056 174.990 -0.924 0.000 1.200 327 C CA -1.098 57.500 59.018 -0.701 0.000 1.700 327 C CB 1.081 28.232 27.740 -0.982 0.000 2.275 327 C HN 0.624 nan 8.230 nan 0.000 0.492 328 Y N 1.791 121.976 120.300 -0.193 0.000 2.373 328 Y HA 0.613 5.161 4.550 -0.003 0.000 0.336 328 Y C -0.201 175.744 175.900 0.074 0.000 0.979 328 Y CA -0.730 57.346 58.100 -0.039 0.000 1.080 328 Y CB 0.835 39.292 38.460 -0.006 0.000 1.190 328 Y HN 0.368 nan 8.280 nan 0.000 0.446 329 L N 5.412 126.799 121.223 0.273 0.000 2.276 329 L HA 0.513 4.850 4.340 -0.004 0.000 0.286 329 L C -0.772 176.035 176.870 -0.105 0.000 1.024 329 L CA -0.443 54.488 54.840 0.152 0.000 0.826 329 L CB 0.765 43.041 42.059 0.363 0.000 1.211 329 L HN 0.499 nan 8.230 nan 0.000 0.422 330 L N 3.745 124.747 121.223 -0.368 0.000 2.325 330 L HA 0.597 4.935 4.340 -0.004 0.000 0.279 330 L C -0.810 175.495 176.870 -0.942 0.000 1.054 330 L CA -0.283 54.299 54.840 -0.430 0.000 0.804 330 L CB 1.126 43.059 42.059 -0.211 0.000 1.200 330 L HN 0.352 nan 8.230 nan 0.000 0.436 331 F N 0.390 120.136 119.950 -0.340 0.000 2.613 331 F HA 0.473 4.998 4.527 -0.004 0.000 0.310 331 F C -0.265 175.289 175.800 -0.409 0.000 1.085 331 F CA -0.751 57.000 58.000 -0.415 0.000 0.945 331 F CB 2.026 40.594 39.000 -0.720 0.000 1.298 331 F HN 0.360 nan 8.300 nan 0.000 0.455 332 E N 1.666 121.865 120.200 -0.003 0.000 2.241 332 E HA 0.649 4.997 4.350 -0.004 0.000 0.263 332 E C -1.885 174.760 176.600 0.076 0.000 0.882 332 E CA -0.401 56.018 56.400 0.031 0.000 0.769 332 E CB 1.513 31.241 29.700 0.048 0.000 1.185 332 E HN 0.751 nan 8.360 nan 0.000 0.415 333 C N 3.411 122.776 119.300 0.109 0.000 2.561 333 C HA 0.275 4.732 4.460 -0.004 0.000 0.319 333 C C 1.150 176.207 174.990 0.113 0.000 1.198 333 C CA -0.507 58.577 59.018 0.111 0.000 1.665 333 C CB 1.691 29.527 27.740 0.160 0.000 2.258 333 C HN 0.887 nan 8.230 nan 0.000 0.493 334 Q N 0.718 120.574 119.800 0.095 0.000 2.378 334 Q HA 0.130 4.467 4.340 -0.004 0.000 0.205 334 Q C -0.022 176.038 176.000 0.101 0.000 0.954 334 Q CA 0.842 56.696 55.803 0.085 0.000 0.901 334 Q CB 0.200 28.975 28.738 0.062 0.000 0.981 334 Q HN 0.556 nan 8.270 nan 0.000 0.483 335 I N 0.894 121.552 120.570 0.147 0.000 2.355 335 I HA 0.130 4.297 4.170 -0.004 0.000 0.288 335 I C 0.634 176.878 176.117 0.212 0.000 0.999 335 I CA -0.063 61.348 61.300 0.185 0.000 1.163 335 I CB 1.555 39.699 38.000 0.240 0.000 1.316 335 I HN 0.014 nan 8.210 nan 0.000 0.454 336 K N 3.430 123.919 120.400 0.149 0.000 2.262 336 K HA 0.100 4.418 4.320 -0.004 0.000 0.200 336 K C 0.451 177.123 176.600 0.120 0.000 1.049 336 K CA 0.601 56.953 56.287 0.108 0.000 0.979 336 K CB 0.817 33.366 32.500 0.082 0.000 0.773 336 K HN 0.582 nan 8.250 nan 0.000 0.474 337 E N 0.681 120.982 120.200 0.168 0.000 2.335 337 E HA 0.300 4.647 4.350 -0.004 0.000 0.280 337 E C -1.856 174.855 176.600 0.186 0.000 0.918 337 E CA -0.444 56.068 56.400 0.186 0.000 0.765 337 E CB 1.719 31.486 29.700 0.111 0.000 1.218 337 E HN -0.010 nan 8.360 nan 0.000 0.425 338 I N 2.596 123.296 120.570 0.218 0.000 2.693 338 I HA 0.385 4.552 4.170 -0.004 0.000 0.303 338 I C -0.008 176.158 176.117 0.082 0.000 1.025 338 I CA -0.550 60.806 61.300 0.092 0.000 1.086 338 I CB 1.811 39.781 38.000 -0.049 0.000 1.268 338 I HN 0.725 nan 8.210 nan 0.000 0.440 339 S N 4.922 120.648 115.700 0.043 0.000 2.573 339 S HA 0.082 4.550 4.470 -0.004 0.000 0.277 339 S C 0.976 175.618 174.600 0.070 0.000 1.346 339 S CA -0.199 58.028 58.200 0.045 0.000 1.034 339 S CB 1.217 64.427 63.200 0.017 0.000 0.879 339 S HN 0.806 nan 8.310 nan 0.000 0.528 340 R N 1.514 122.058 120.500 0.074 0.000 2.075 340 R HA 0.074 4.411 4.340 -0.004 0.000 0.232 340 R C 0.247 176.638 176.300 0.152 0.000 1.126 340 R CA 1.016 57.176 56.100 0.100 0.000 0.963 340 R CB -0.794 29.562 30.300 0.093 0.000 0.858 340 R HN 0.650 nan 8.270 nan 0.000 0.435 341 V N 2.051 122.031 119.914 0.109 0.000 2.775 341 V HA 0.241 4.358 4.120 -0.004 0.000 0.299 341 V C -0.041 176.202 176.094 0.249 0.000 1.062 341 V CA 0.042 62.417 62.300 0.126 0.000 1.063 341 V CB 0.688 32.462 31.823 -0.082 0.000 0.994 341 V HN 0.301 nan 8.190 nan 0.000 0.483 342 F N 2.154 122.188 119.950 0.140 0.000 2.685 342 F HA 0.766 5.290 4.527 -0.004 0.000 0.315 342 F C -0.626 175.341 175.800 0.279 0.000 1.126 342 F CA -1.572 56.520 58.000 0.153 0.000 0.950 342 F CB 1.657 40.700 39.000 0.073 0.000 1.360 342 F HN 0.198 nan 8.300 nan 0.000 0.469 343 R N 1.746 122.436 120.500 0.316 0.000 2.229 343 R HA 0.483 4.820 4.340 -0.004 0.000 0.328 343 R C -0.945 175.542 176.300 0.311 0.000 1.009 343 R CA -0.930 55.314 56.100 0.241 0.000 0.864 343 R CB 1.291 31.761 30.300 0.284 0.000 1.085 343 R HN 0.607 nan 8.270 nan 0.000 0.453 344 R N 3.865 124.428 120.500 0.106 0.000 2.255 344 R HA 0.219 4.556 4.340 -0.004 0.000 0.326 344 R C -0.482 175.921 176.300 0.171 0.000 0.986 344 R CA -0.364 55.855 56.100 0.199 0.000 0.847 344 R CB 0.828 31.160 30.300 0.055 0.000 1.111 344 R HN 0.607 nan 8.270 nan 0.000 0.452 345 M N 4.218 123.755 119.600 -0.104 0.000 2.200 345 M HA 0.359 4.837 4.480 -0.004 0.000 0.355 345 M C -0.169 175.645 176.300 -0.811 0.000 1.283 345 M CA 0.382 55.147 55.300 -0.892 0.000 1.124 345 M CB 0.773 32.840 32.600 -0.888 0.000 1.625 345 M HN 0.843 nan 8.290 nan 0.000 0.463 346 G N 4.580 112.622 108.800 -1.263 0.000 2.795 346 G HA2 0.768 4.725 3.960 -0.004 0.000 0.267 346 G HA3 0.768 4.725 3.960 -0.004 0.000 0.267 346 G C -3.012 171.322 174.900 -0.942 0.000 1.362 346 G CA -1.052 43.010 45.100 -1.730 0.000 1.048 346 G HN 0.539 nan 8.290 nan 0.000 0.547 347 P HA 0.242 nan 4.420 nan 0.000 0.280 347 P C -0.716 176.493 177.300 -0.152 0.000 1.272 347 P CA -0.489 62.404 63.100 -0.345 0.000 0.819 347 P CB 1.280 32.828 31.700 -0.253 0.000 1.122 348 Q N 0.024 119.747 119.800 -0.127 0.000 2.386 348 Q HA 0.002 4.340 4.340 -0.004 0.000 0.282 348 Q C 1.115 177.125 176.000 0.017 0.000 1.050 348 Q CA 0.204 55.961 55.803 -0.076 0.000 0.918 348 Q CB 0.048 28.687 28.738 -0.165 0.000 1.266 348 Q HN 0.504 nan 8.270 nan 0.000 0.423 349 F N 0.885 120.880 119.950 0.073 0.000 2.333 349 F HA -0.135 4.390 4.527 -0.004 0.000 0.300 349 F C 1.201 177.080 175.800 0.132 0.000 1.083 349 F CA 1.144 59.248 58.000 0.173 0.000 1.395 349 F CB -0.091 38.936 39.000 0.045 0.000 1.056 349 F HN 0.520 nan 8.300 nan 0.000 0.529 350 E N 0.324 120.079 120.200 -0.741 0.000 2.106 350 E HA -0.172 4.176 4.350 -0.004 0.000 0.192 350 E C 0.629 177.125 176.600 -0.173 0.000 0.984 350 E CA 1.224 57.316 56.400 -0.513 0.000 0.806 350 E CB -0.397 28.955 29.700 -0.579 0.000 0.750 350 E HN 0.304 nan 8.360 nan 0.000 0.458 351 D N 0.772 121.092 120.400 -0.133 0.000 2.441 351 D HA -0.054 4.583 4.640 -0.004 0.000 0.243 351 D C 0.738 177.016 176.300 -0.036 0.000 1.257 351 D CA 0.191 54.143 54.000 -0.080 0.000 1.027 351 D CB 0.162 40.907 40.800 -0.092 0.000 1.084 351 D HN 0.139 nan 8.370 nan 0.000 0.514 352 E N 3.024 123.214 120.200 -0.017 0.000 2.049 352 E HA -0.255 4.093 4.350 -0.004 0.000 0.198 352 E C 1.619 178.206 176.600 -0.022 0.000 1.007 352 E CA 1.118 57.519 56.400 0.002 0.000 0.809 352 E CB 0.299 30.005 29.700 0.011 0.000 0.749 352 E HN 0.407 nan 8.360 nan 0.000 0.450 353 R N -0.057 120.425 120.500 -0.029 0.000 2.081 353 R HA -0.080 4.257 4.340 -0.004 0.000 0.235 353 R C 2.200 178.473 176.300 -0.044 0.000 1.131 353 R CA 1.670 57.750 56.100 -0.034 0.000 0.960 353 R CB -0.391 29.891 30.300 -0.030 0.000 0.856 353 R HN 0.330 nan 8.270 nan 0.000 0.436 354 N N -0.058 118.611 118.700 -0.053 0.000 2.244 354 N HA -0.111 4.627 4.740 -0.004 0.000 0.183 354 N C 1.729 177.196 175.510 -0.072 0.000 1.016 354 N CA 0.674 53.687 53.050 -0.061 0.000 0.866 354 N CB 0.130 38.567 38.487 -0.083 0.000 0.980 354 N HN -0.020 nan 8.380 nan 0.000 0.430 355 V N 1.682 121.538 119.914 -0.097 0.000 2.358 355 V HA -0.233 3.885 4.120 -0.004 0.000 0.246 355 V C 2.332 178.310 176.094 -0.193 0.000 1.047 355 V CA 1.504 63.688 62.300 -0.193 0.000 1.035 355 V CB -0.416 31.298 31.823 -0.181 0.000 0.658 355 V HN 0.299 nan 8.190 nan 0.000 0.452 356 K N 0.427 120.754 120.400 -0.123 0.000 2.097 356 K HA -0.254 4.064 4.320 -0.004 0.000 0.206 356 K C 2.280 178.825 176.600 -0.090 0.000 1.049 356 K CA 1.888 58.110 56.287 -0.109 0.000 0.933 356 K CB -0.153 32.307 32.500 -0.066 0.000 0.717 356 K HN 0.401 nan 8.250 nan 0.000 0.442 357 K N -0.168 120.200 120.400 -0.055 0.000 2.002 357 K HA -0.181 4.136 4.320 -0.004 0.000 0.209 357 K C 2.038 178.630 176.600 -0.013 0.000 1.048 357 K CA 1.485 57.754 56.287 -0.030 0.000 0.930 357 K CB -0.305 32.189 32.500 -0.010 0.000 0.714 357 K HN 0.118 nan 8.250 nan 0.000 0.438 358 F N 1.758 121.599 119.950 -0.183 0.000 2.161 358 F HA -0.141 4.384 4.527 -0.004 0.000 0.300 358 F C 1.608 177.274 175.800 -0.223 0.000 1.089 358 F CA 1.392 59.271 58.000 -0.202 0.000 1.282 358 F CB -0.023 38.822 39.000 -0.257 0.000 1.010 358 F HN 0.009 nan 8.300 nan 0.000 0.485 359 L N -0.475 120.601 121.223 -0.245 0.000 2.418 359 L HA -0.050 4.287 4.340 -0.004 0.000 0.218 359 L C 2.407 179.143 176.870 -0.222 0.000 1.125 359 L CA 0.889 55.535 54.840 -0.323 0.000 0.835 359 L CB -0.802 41.046 42.059 -0.353 0.000 0.953 359 L HN 0.211 nan 8.230 nan 0.000 0.454 360 S N -0.561 115.039 115.700 -0.165 0.000 2.453 360 S HA -0.054 4.414 4.470 -0.004 0.000 0.231 360 S C 1.132 175.661 174.600 -0.117 0.000 1.005 360 S CA 0.056 58.186 58.200 -0.116 0.000 0.949 360 S CB -0.223 62.927 63.200 -0.083 0.000 0.774 360 S HN 0.331 nan 8.310 nan 0.000 0.510 361 R N 2.308 122.714 120.500 -0.157 0.000 2.491 361 R HA 0.255 4.593 4.340 -0.004 0.000 0.283 361 R C -0.921 175.300 176.300 -0.132 0.000 1.072 361 R CA -0.248 55.768 56.100 -0.140 0.000 1.048 361 R CB 0.078 30.274 30.300 -0.172 0.000 0.983 361 R HN 0.394 nan 8.270 nan 0.000 0.450 362 N N 2.636 121.283 118.700 -0.089 0.000 2.497 362 N HA 0.159 4.896 4.740 -0.004 0.000 0.268 362 N C -0.506 174.962 175.510 -0.071 0.000 1.171 362 N CA 0.092 53.098 53.050 -0.073 0.000 0.948 362 N CB 0.783 39.238 38.487 -0.054 0.000 1.069 362 N HN 0.291 nan 8.380 nan 0.000 0.460 363 R N 0.633 121.093 120.500 -0.066 0.000 2.740 363 R HA 0.526 4.863 4.340 -0.004 0.000 0.273 363 R C 0.167 176.430 176.300 -0.062 0.000 0.998 363 R CA -0.905 55.171 56.100 -0.041 0.000 0.900 363 R CB 1.440 31.725 30.300 -0.024 0.000 1.223 363 R HN 0.554 nan 8.270 nan 0.000 0.466 364 A N 1.676 124.437 122.820 -0.098 0.000 2.015 364 A HA 0.075 4.393 4.320 -0.004 0.000 0.219 364 A C 0.092 177.325 177.584 -0.586 0.000 1.163 364 A CA 1.229 53.052 52.037 -0.357 0.000 0.646 364 A CB -0.100 18.619 19.000 -0.470 0.000 0.806 364 A HN 0.421 nan 8.150 nan 0.000 0.448 365 F N -1.420 118.579 119.950 0.082 0.000 2.593 365 F HA 0.527 5.052 4.527 -0.004 0.000 0.320 365 F C 0.437 176.344 175.800 0.177 0.000 1.060 365 F CA -1.063 57.023 58.000 0.143 0.000 0.940 365 F CB 1.426 40.556 39.000 0.216 0.000 1.268 365 F HN -0.136 nan 8.300 nan 0.000 0.475 366 R N 2.417 123.152 120.500 0.393 0.000 2.491 366 R HA 0.293 4.631 4.340 -0.004 0.000 0.283 366 R C -2.312 174.218 176.300 0.382 0.000 1.072 366 R CA -1.420 54.861 56.100 0.303 0.000 1.048 366 R CB -0.032 30.427 30.300 0.266 0.000 0.983 366 R HN 0.297 nan 8.270 nan 0.000 0.450 367 P HA 0.148 nan 4.420 nan 0.000 0.275 367 P C -0.920 176.720 177.300 0.566 0.000 1.266 367 P CA -0.150 63.150 63.100 0.333 0.000 0.793 367 P CB 0.484 32.299 31.700 0.191 0.000 1.074 368 F N -2.641 117.524 119.950 0.359 0.000 2.662 368 F HA 0.652 5.176 4.527 -0.004 0.000 0.312 368 F C -1.058 174.712 175.800 -0.051 0.000 1.113 368 F CA -1.460 56.620 58.000 0.133 0.000 0.951 368 F CB 0.709 39.721 39.000 0.020 0.000 1.344 368 F HN -0.003 nan 8.300 nan 0.000 0.462 369 I N 1.482 121.908 120.570 -0.241 0.000 2.392 369 I HA 0.440 4.608 4.170 -0.004 0.000 0.295 369 I C -0.734 175.383 176.117 0.001 0.000 0.985 369 I CA -0.359 60.694 61.300 -0.412 0.000 1.221 369 I CB 1.759 39.346 38.000 -0.688 0.000 1.366 369 I HN 0.759 nan 8.210 nan 0.000 0.467 370 E N 5.939 126.189 120.200 0.083 0.000 2.291 370 E HA 0.267 4.615 4.350 -0.004 0.000 0.276 370 E C -0.862 175.817 176.600 0.133 0.000 0.896 370 E CA -0.597 55.873 56.400 0.118 0.000 0.774 370 E CB 1.073 30.834 29.700 0.101 0.000 1.227 370 E HN 0.699 nan 8.360 nan 0.000 0.413 371 N N 3.105 121.844 118.700 0.066 0.000 2.727 371 N HA -0.269 4.468 4.740 -0.004 0.000 0.249 371 N C 0.586 176.160 175.510 0.106 0.000 1.048 371 N CA 0.721 53.817 53.050 0.078 0.000 0.714 371 N CB -0.890 37.655 38.487 0.097 0.000 0.959 371 N HN 0.934 nan 8.380 nan 0.000 0.544 372 G N -0.565 108.282 108.800 0.078 0.000 2.168 372 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.263 372 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.263 372 G C 0.080 175.094 174.900 0.189 0.000 0.977 372 G CA 0.831 46.039 45.100 0.180 0.000 0.659 372 G HN 0.685 nan 8.290 nan 0.000 0.533 373 R N -1.108 119.444 120.500 0.086 0.000 2.807 373 R HA 0.578 4.916 4.340 -0.004 0.000 0.276 373 R C -0.709 175.526 176.300 -0.108 0.000 0.979 373 R CA -1.114 54.979 56.100 -0.012 0.000 0.928 373 R CB 1.020 31.283 30.300 -0.061 0.000 1.191 373 R HN 0.104 nan 8.270 nan 0.000 0.471 374 W N 2.251 123.390 121.300 -0.269 0.000 2.251 374 W HA 0.339 4.997 4.660 -0.004 0.000 0.329 374 W C -0.669 175.485 176.519 -0.609 0.000 1.234 374 W CA 0.233 57.417 57.345 -0.270 0.000 1.228 374 W CB 0.742 30.092 29.460 -0.184 0.000 1.135 374 W HN 0.421 nan 8.180 nan 0.000 0.576 375 W N 1.184 122.371 121.300 -0.188 0.000 3.083 375 W HA 0.682 5.339 4.660 -0.004 0.000 0.333 375 W C -0.691 175.629 176.519 -0.332 0.000 1.217 375 W CA -1.072 56.025 57.345 -0.415 0.000 1.170 375 W CB 1.275 30.123 29.460 -1.021 0.000 1.437 375 W HN 0.416 nan 8.180 nan 0.000 0.557 376 A N 1.534 124.404 122.820 0.082 0.000 2.475 376 A HA 0.832 5.150 4.320 -0.004 0.000 0.301 376 A C -1.822 175.692 177.584 -0.117 0.000 1.059 376 A CA -0.811 51.183 52.037 -0.072 0.000 0.710 376 A CB 0.740 19.611 19.000 -0.215 0.000 1.288 376 A HN 0.504 nan 8.150 nan 0.000 0.408 377 F N 1.322 121.352 119.950 0.133 0.000 2.420 377 F HA 0.455 4.979 4.527 -0.004 0.000 0.352 377 F C 0.935 176.667 175.800 -0.113 0.000 1.108 377 F CA 0.568 58.572 58.000 0.006 0.000 1.162 377 F CB 1.070 40.102 39.000 0.053 0.000 1.118 377 F HN 0.630 nan 8.300 nan 0.000 0.510 378 E N 2.365 122.427 120.200 -0.230 0.000 2.410 378 E HA 0.503 4.851 4.350 -0.004 0.000 0.269 378 E C -0.996 175.561 176.600 -0.072 0.000 0.937 378 E CA -1.260 54.985 56.400 -0.258 0.000 0.793 378 E CB 1.995 31.409 29.700 -0.476 0.000 1.314 378 E HN 0.325 nan 8.360 nan 0.000 0.447 379 M N 1.449 121.167 119.600 0.197 0.000 2.238 379 M HA 0.405 4.883 4.480 -0.004 0.000 0.350 379 M C -0.044 176.473 176.300 0.360 0.000 1.138 379 M CA -0.329 55.149 55.300 0.297 0.000 1.040 379 M CB 0.872 33.578 32.600 0.176 0.000 1.639 379 M HN 0.345 nan 8.290 nan 0.000 0.451 380 R N 1.346 121.991 120.500 0.242 0.000 2.738 380 R HA 0.156 4.493 4.340 -0.004 0.000 0.268 380 R C 0.657 176.865 176.300 -0.153 0.000 1.062 380 R CA -0.059 55.966 56.100 -0.125 0.000 1.158 380 R CB 0.965 31.124 30.300 -0.235 0.000 1.046 380 R HN 0.567 nan 8.270 nan 0.000 0.493 381 K N 1.286 121.457 120.400 -0.383 0.000 2.387 381 K HA 0.125 4.442 4.320 -0.004 0.000 0.198 381 K C -0.762 175.823 176.600 -0.026 0.000 1.022 381 K CA 0.237 56.426 56.287 -0.163 0.000 1.128 381 K CB 0.243 32.702 32.500 -0.069 0.000 0.853 381 K HN 0.341 nan 8.250 nan 0.000 0.523 382 F N -2.889 117.136 119.950 0.126 0.000 2.703 382 F HA 0.239 4.763 4.527 -0.004 0.000 0.308 382 F C 0.267 176.173 175.800 0.175 0.000 1.126 382 F CA -1.210 56.872 58.000 0.137 0.000 0.959 382 F CB 0.773 39.865 39.000 0.154 0.000 1.297 382 F HN -0.154 nan 8.300 nan 0.000 0.441 383 T N -2.954 111.856 114.554 0.427 0.000 3.058 383 T HA 0.335 4.682 4.350 -0.004 0.000 0.278 383 T C 0.195 175.131 174.700 0.394 0.000 0.974 383 T CA 0.579 62.901 62.100 0.370 0.000 0.893 383 T CB -0.238 68.752 68.868 0.203 0.000 1.138 383 T HN 1.059 nan 8.240 nan 0.000 0.529 384 T N -0.509 114.171 114.554 0.210 0.000 2.924 384 T HA 0.578 4.925 4.350 -0.004 0.000 0.291 384 T C -2.270 171.974 174.700 -0.759 0.000 1.045 384 T CA -1.928 60.105 62.100 -0.110 0.000 1.015 384 T CB 2.405 71.191 68.868 -0.137 0.000 1.103 384 T HN -0.264 nan 8.240 nan 0.000 0.496 385 P HA -0.051 nan 4.420 nan 0.000 0.218 385 P C 0.901 177.573 177.300 -1.046 0.000 1.149 385 P CA 1.082 63.245 63.100 -1.562 0.000 0.817 385 P CB 0.254 31.414 31.700 -0.900 0.000 0.785 386 E N 0.668 120.263 120.200 -1.008 0.000 2.077 386 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 386 E C 2.121 178.427 176.600 -0.490 0.000 0.989 386 E CA 1.294 57.140 56.400 -0.925 0.000 0.800 386 E CB -0.655 28.659 29.700 -0.645 0.000 0.746 386 E HN 0.430 nan 8.360 nan 0.000 0.452 387 E N -0.236 119.749 120.200 -0.358 0.000 2.106 387 E HA -0.099 4.249 4.350 -0.004 0.000 0.192 387 E C 2.173 178.581 176.600 -0.320 0.000 0.984 387 E CA 0.852 57.147 56.400 -0.175 0.000 0.806 387 E CB -0.219 29.489 29.700 0.014 0.000 0.750 387 E HN 0.366 nan 8.360 nan 0.000 0.458 388 G N 0.855 109.271 108.800 -0.639 0.000 2.421 388 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.216 388 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.216 388 G C 1.721 176.396 174.900 -0.374 0.000 1.171 388 G CA 0.719 45.204 45.100 -1.026 0.000 0.775 388 G HN 0.129 nan 8.290 nan 0.000 0.543 389 V N 0.750 120.500 119.914 -0.274 0.000 2.427 389 V HA -0.108 4.009 4.120 -0.004 0.000 0.248 389 V C 2.733 178.722 176.094 -0.174 0.000 1.051 389 V CA 1.897 64.060 62.300 -0.229 0.000 1.048 389 V CB -0.446 31.283 31.823 -0.157 0.000 0.666 389 V HN 0.427 nan 8.190 nan 0.000 0.456 390 R N 0.144 120.598 120.500 -0.077 0.000 2.091 390 R HA -0.202 4.135 4.340 -0.004 0.000 0.238 390 R C 2.572 178.939 176.300 0.112 0.000 1.136 390 R CA 2.012 58.204 56.100 0.154 0.000 0.959 390 R CB -0.415 29.963 30.300 0.130 0.000 0.856 390 R HN 0.477 nan 8.270 nan 0.000 0.437 391 S N -0.601 115.100 115.700 0.002 0.000 2.355 391 S HA -0.200 4.268 4.470 -0.004 0.000 0.222 391 S C 1.800 176.377 174.600 -0.038 0.000 1.031 391 S CA 1.149 59.381 58.200 0.052 0.000 0.993 391 S CB -0.502 62.792 63.200 0.157 0.000 0.859 391 S HN 0.565 nan 8.310 nan 0.000 0.453 392 Y N 1.971 122.028 120.300 -0.405 0.000 2.128 392 Y HA -0.053 4.494 4.550 -0.004 0.000 0.284 392 Y C 2.453 178.162 175.900 -0.318 0.000 1.154 392 Y CA 1.585 59.355 58.100 -0.550 0.000 1.149 392 Y CB -0.823 36.837 38.460 -1.334 0.000 0.976 392 Y HN 0.333 nan 8.280 nan 0.000 0.505 393 A N -1.390 121.255 122.820 -0.293 0.000 2.067 393 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 393 A C 2.317 179.774 177.584 -0.211 0.000 1.158 393 A CA 1.676 53.452 52.037 -0.434 0.000 0.661 393 A CB -0.813 17.590 19.000 -0.994 0.000 0.801 393 A HN 0.467 nan 8.150 nan 0.000 0.452 394 S N -0.793 114.904 115.700 -0.005 0.000 2.414 394 S HA -0.073 4.394 4.470 -0.004 0.000 0.227 394 S C 1.945 176.686 174.600 0.234 0.000 1.022 394 S CA 1.727 60.069 58.200 0.237 0.000 0.958 394 S CB -0.127 63.217 63.200 0.240 0.000 0.797 394 S HN 0.900 nan 8.310 nan 0.000 0.493 395 T N -2.503 112.042 114.554 -0.015 0.000 2.959 395 T HA 0.225 4.572 4.350 -0.004 0.000 0.254 395 T C 0.561 174.826 174.700 -0.726 0.000 1.003 395 T CA -0.051 61.909 62.100 -0.234 0.000 0.950 395 T CB -0.178 68.538 68.868 -0.253 0.000 1.090 395 T HN 0.343 nan 8.240 nan 0.000 0.503 396 H N 0.831 119.481 119.070 -0.701 0.000 2.469 396 H HA 0.339 4.893 4.556 -0.004 0.000 0.286 396 H C 1.240 175.915 175.328 -1.089 0.000 1.106 396 H CA -0.919 54.458 56.048 -1.117 0.000 1.055 396 H CB -0.129 28.706 29.762 -1.545 0.000 1.618 396 H HN 0.482 nan 8.280 nan 0.000 0.559 397 W N 0.270 121.308 121.300 -0.435 0.000 2.421 397 W HA -0.172 4.485 4.660 -0.004 0.000 0.270 397 W C 0.853 177.220 176.519 -0.254 0.000 1.233 397 W CA 1.059 58.208 57.345 -0.326 0.000 1.226 397 W CB -0.984 28.340 29.460 -0.227 0.000 1.121 397 W HN 0.514 nan 8.180 nan 0.000 0.579 398 H N 1.000 119.702 119.070 -0.612 0.000 2.491 398 H HA -0.067 4.487 4.556 -0.004 0.000 0.290 398 H C 2.032 177.262 175.328 -0.163 0.000 1.050 398 H CA 2.090 57.905 56.048 -0.389 0.000 1.309 398 H CB -1.132 28.207 29.762 -0.704 0.000 1.392 398 H HN 0.049 nan 8.280 nan 0.000 0.554 399 T N -1.088 113.142 114.554 -0.541 0.000 3.129 399 T HA 0.105 4.452 4.350 -0.004 0.000 0.251 399 T C 1.214 175.866 174.700 -0.078 0.000 1.117 399 T CA 0.049 62.010 62.100 -0.231 0.000 1.034 399 T CB -0.262 68.471 68.868 -0.225 0.000 0.968 399 T HN 0.408 nan 8.240 nan 0.000 0.526 400 L N 1.447 122.626 121.223 -0.074 0.000 2.688 400 L HA 0.465 4.803 4.340 -0.004 0.000 0.234 400 L C 1.155 178.008 176.870 -0.028 0.000 1.192 400 L CA -0.144 54.675 54.840 -0.035 0.000 0.984 400 L CB -0.994 41.022 42.059 -0.072 0.000 1.232 400 L HN 0.585 nan 8.230 nan 0.000 0.465 401 G N 0.668 109.465 108.800 -0.005 0.000 2.788 401 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.686 401 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.686 401 G C 0.206 175.127 174.900 0.034 0.000 1.147 401 G CA -0.121 44.982 45.100 0.005 0.000 0.755 401 G HN 0.186 nan 8.290 nan 0.000 0.634 402 K N 0.444 120.871 120.400 0.046 0.000 2.020 402 K HA -0.158 4.159 4.320 -0.004 0.000 0.212 402 K C 2.154 178.793 176.600 0.065 0.000 1.050 402 K CA 2.015 58.344 56.287 0.070 0.000 0.929 402 K CB -0.180 32.355 32.500 0.059 0.000 0.714 402 K HN 0.537 nan 8.250 nan 0.000 0.443 403 N N -0.061 118.663 118.700 0.040 0.000 2.336 403 N HA -0.082 4.655 4.740 -0.004 0.000 0.177 403 N C 1.909 177.428 175.510 0.015 0.000 1.018 403 N CA 0.834 53.903 53.050 0.032 0.000 0.878 403 N CB -0.035 38.473 38.487 0.035 0.000 0.997 403 N HN 0.002 nan 8.380 nan 0.000 0.433 404 V N 1.508 121.421 119.914 -0.002 0.000 2.343 404 V HA -0.145 3.973 4.120 -0.004 0.000 0.247 404 V C 2.519 178.494 176.094 -0.198 0.000 1.051 404 V CA 2.131 64.384 62.300 -0.079 0.000 1.036 404 V CB -1.160 30.614 31.823 -0.082 0.000 0.654 404 V HN 0.331 nan 8.190 nan 0.000 0.451 405 G N -0.419 108.343 108.800 -0.064 0.000 2.418 405 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.217 405 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.217 405 G C 1.495 176.406 174.900 0.018 0.000 1.158 405 G CA 1.081 46.213 45.100 0.053 0.000 0.771 405 G HN 0.555 nan 8.290 nan 0.000 0.545 406 E N 0.676 120.868 120.200 -0.013 0.000 2.106 406 E HA -0.093 4.254 4.350 -0.004 0.000 0.192 406 E C 2.575 179.069 176.600 -0.177 0.000 0.984 406 E CA 1.437 57.749 56.400 -0.147 0.000 0.806 406 E CB -0.469 29.199 29.700 -0.053 0.000 0.750 406 E HN 0.291 nan 8.360 nan 0.000 0.458 407 S N -0.661 114.982 115.700 -0.095 0.000 2.355 407 S HA -0.049 4.418 4.470 -0.004 0.000 0.222 407 S C 1.941 176.508 174.600 -0.055 0.000 1.031 407 S CA 1.124 59.316 58.200 -0.013 0.000 0.993 407 S CB -0.337 62.943 63.200 0.132 0.000 0.859 407 S HN 0.397 nan 8.310 nan 0.000 0.453 408 I N 1.358 121.793 120.570 -0.226 0.000 2.361 408 I HA -0.151 4.016 4.170 -0.004 0.000 0.251 408 I C 2.752 178.782 176.117 -0.146 0.000 1.133 408 I CA 1.171 62.338 61.300 -0.222 0.000 1.413 408 I CB -0.333 37.399 38.000 -0.448 0.000 1.073 408 I HN 0.349 nan 8.210 nan 0.000 0.424 409 R N 1.304 121.565 120.500 -0.399 0.000 2.081 409 R HA -0.198 4.140 4.340 -0.004 0.000 0.235 409 R C 1.987 178.089 176.300 -0.330 0.000 1.131 409 R CA 1.698 57.358 56.100 -0.733 0.000 0.960 409 R CB -0.054 29.398 30.300 -1.414 0.000 0.856 409 R HN 0.400 nan 8.270 nan 0.000 0.436 410 E N -1.484 118.604 120.200 -0.187 0.000 2.107 410 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 410 E C -0.418 176.251 176.600 0.116 0.000 0.982 410 E CA 0.912 57.286 56.400 -0.042 0.000 0.809 410 E CB 0.199 29.896 29.700 -0.005 0.000 0.756 410 E HN 0.273 nan 8.360 nan 0.000 0.459 411 Y N -0.362 119.956 120.300 0.030 0.000 2.457 411 Y HA 0.334 4.882 4.550 -0.004 0.000 0.322 411 Y C -2.034 174.008 175.900 0.236 0.000 1.218 411 Y CA -1.615 56.526 58.100 0.069 0.000 1.116 411 Y CB 0.606 39.098 38.460 0.053 0.000 1.335 411 Y HN -0.040 nan 8.280 nan 0.000 0.452 412 F N 3.000 122.388 119.950 -0.936 0.000 2.741 412 F HA 0.822 5.346 4.527 -0.004 0.000 0.311 412 F C -2.112 173.342 175.800 -0.577 0.000 1.149 412 F CA -0.831 56.691 58.000 -0.797 0.000 0.930 412 F CB 1.715 40.549 39.000 -0.276 0.000 1.312 412 F HN 0.579 nan 8.300 nan 0.000 0.450 413 E N 2.308 122.398 120.200 -0.183 0.000 2.390 413 E HA 0.586 4.933 4.350 -0.004 0.000 0.277 413 E C -1.860 174.846 176.600 0.177 0.000 0.939 413 E CA -1.118 55.220 56.400 -0.103 0.000 0.769 413 E CB 2.842 32.514 29.700 -0.047 0.000 1.251 413 E HN 0.551 nan 8.360 nan 0.000 0.450 414 I N 3.285 123.946 120.570 0.151 0.000 2.321 414 I HA 0.369 4.536 4.170 -0.004 0.000 0.291 414 I C 0.260 176.448 176.117 0.118 0.000 0.998 414 I CA -0.782 60.633 61.300 0.192 0.000 1.227 414 I CB 0.353 38.418 38.000 0.108 0.000 1.368 414 I HN 0.612 nan 8.210 nan 0.000 0.466 415 I N 3.547 124.216 120.570 0.164 0.000 2.603 415 I HA 0.860 5.027 4.170 -0.004 0.000 0.300 415 I C -0.037 176.138 176.117 0.096 0.000 1.017 415 I CA -0.451 60.903 61.300 0.091 0.000 1.098 415 I CB 2.236 40.281 38.000 0.075 0.000 1.279 415 I HN 0.595 nan 8.210 nan 0.000 0.437 416 S N 2.485 118.180 115.700 -0.008 0.000 2.705 416 S HA 0.929 5.397 4.470 -0.004 0.000 0.280 416 S C 0.117 174.561 174.600 -0.259 0.000 1.174 416 S CA -0.259 57.901 58.200 -0.066 0.000 0.823 416 S CB 0.949 64.159 63.200 0.017 0.000 1.162 416 S HN 2.034 nan 8.310 nan 0.000 0.487 417 G N 1.162 109.711 108.800 -0.419 0.000 2.601 417 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.261 417 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.261 417 G C 0.561 174.849 174.900 -1.020 0.000 1.289 417 G CA 0.762 45.516 45.100 -0.578 0.000 0.920 417 G HN 1.220 nan 8.290 nan 0.000 0.571 418 E N -0.025 119.928 120.200 -0.412 0.000 2.130 418 E HA -0.240 4.107 4.350 -0.004 0.000 0.196 418 E C 2.370 178.868 176.600 -0.169 0.000 0.998 418 E CA 1.867 58.189 56.400 -0.130 0.000 0.806 418 E CB -0.191 29.535 29.700 0.043 0.000 0.738 418 E HN 0.533 nan 8.360 nan 0.000 0.459 419 K N 0.527 120.815 120.400 -0.188 0.000 2.032 419 K HA -0.172 4.145 4.320 -0.004 0.000 0.209 419 K C 2.334 178.850 176.600 -0.139 0.000 1.048 419 K CA 1.318 57.536 56.287 -0.115 0.000 0.927 419 K CB -0.241 32.207 32.500 -0.086 0.000 0.712 419 K HN 0.246 nan 8.250 nan 0.000 0.441 420 L N 0.522 121.585 121.223 -0.268 0.000 2.017 420 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 420 L C 2.152 178.958 176.870 -0.108 0.000 1.073 420 L CA 1.513 56.228 54.840 -0.208 0.000 0.745 420 L CB -0.370 41.518 42.059 -0.285 0.000 0.894 420 L HN 0.189 nan 8.230 nan 0.000 0.432 421 F N 0.538 120.483 119.950 -0.008 0.000 2.250 421 F HA -0.217 4.309 4.527 -0.002 0.000 0.301 421 F C 2.474 178.250 175.800 -0.039 0.000 1.077 421 F CA 0.974 58.958 58.000 -0.027 0.000 1.348 421 F CB -0.962 38.031 39.000 -0.013 0.000 1.040 421 F HN 0.082 nan 8.300 nan 0.000 0.509 422 K N -0.052 120.407 120.400 0.098 0.000 2.217 422 K HA -0.074 4.243 4.320 -0.004 0.000 0.202 422 K C 0.790 177.392 176.600 0.003 0.000 1.051 422 K CA 0.457 56.772 56.287 0.047 0.000 0.952 422 K CB -0.096 32.419 32.500 0.025 0.000 0.736 422 K HN 0.159 nan 8.250 nan 0.000 0.453 423 E N 1.378 121.556 120.200 -0.037 0.000 2.409 423 E HA -0.008 4.339 4.350 -0.004 0.000 0.257 423 E C -2.139 174.358 176.600 -0.172 0.000 1.150 423 E CA -1.603 54.724 56.400 -0.122 0.000 0.942 423 E CB -0.003 29.555 29.700 -0.236 0.000 0.979 423 E HN 0.057 nan 8.360 nan 0.000 0.447 424 P HA 0.037 nan 4.420 nan 0.000 0.220 424 P C 0.368 177.517 177.300 -0.252 0.000 1.806 424 P CA 0.222 63.226 63.100 -0.161 0.000 0.976 424 P CB -0.266 31.395 31.700 -0.064 0.000 1.952 425 V N -2.070 117.695 119.914 -0.247 0.000 3.382 425 V HA 0.047 4.165 4.120 -0.004 0.000 0.296 425 V C 1.906 177.940 176.094 -0.101 0.000 1.529 425 V CA 0.580 62.749 62.300 -0.219 0.000 1.048 425 V CB -0.684 30.949 31.823 -0.316 0.000 0.878 425 V HN 0.187 nan 8.190 nan 0.000 0.442 426 T N -0.188 114.327 114.554 -0.066 0.000 2.685 426 T HA -0.226 4.121 4.350 -0.004 0.000 0.268 426 T C 2.010 176.679 174.700 -0.051 0.000 1.034 426 T CA 2.288 64.364 62.100 -0.041 0.000 1.149 426 T CB -0.716 68.129 68.868 -0.038 0.000 0.860 426 T HN 0.953 nan 8.240 nan 0.000 0.449 427 A N 1.921 124.709 122.820 -0.052 0.000 1.902 427 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 427 A C 2.312 179.862 177.584 -0.056 0.000 1.181 427 A CA 1.763 53.770 52.037 -0.049 0.000 0.623 427 A CB -0.685 18.292 19.000 -0.039 0.000 0.818 427 A HN 0.517 nan 8.150 nan 0.000 0.443 428 E N 0.109 120.269 120.200 -0.066 0.000 2.106 428 E HA -0.067 4.281 4.350 -0.004 0.000 0.192 428 E C 1.918 178.473 176.600 -0.076 0.000 0.984 428 E CA 0.774 57.124 56.400 -0.084 0.000 0.806 428 E CB -0.355 29.288 29.700 -0.095 0.000 0.750 428 E HN 0.623 nan 8.360 nan 0.000 0.458 429 L N -0.188 121.001 121.223 -0.056 0.000 2.017 429 L HA -0.243 4.095 4.340 -0.004 0.000 0.208 429 L C 2.315 179.161 176.870 -0.041 0.000 1.073 429 L CA 1.043 55.863 54.840 -0.033 0.000 0.745 429 L CB -0.423 41.641 42.059 0.009 0.000 0.894 429 L HN 0.294 nan 8.230 nan 0.000 0.432 430 C N -0.435 118.835 119.300 -0.050 0.000 2.432 430 C HA -0.189 4.269 4.460 -0.004 0.000 0.277 430 C C 2.767 177.729 174.990 -0.047 0.000 1.249 430 C CA 1.010 59.997 59.018 -0.052 0.000 1.725 430 C CB -0.699 27.008 27.740 -0.055 0.000 2.028 430 C HN 0.547 nan 8.230 nan 0.000 0.477 431 E N 0.255 120.423 120.200 -0.053 0.000 2.051 431 E HA -0.270 4.078 4.350 -0.004 0.000 0.192 431 E C 2.191 178.758 176.600 -0.055 0.000 0.991 431 E CA 1.318 57.685 56.400 -0.055 0.000 0.799 431 E CB -0.289 29.372 29.700 -0.065 0.000 0.748 431 E HN 0.648 nan 8.360 nan 0.000 0.449 432 M N -0.182 119.382 119.600 -0.061 0.000 2.108 432 M HA -0.182 4.295 4.480 -0.004 0.000 0.261 432 M C 1.832 178.114 176.300 -0.030 0.000 1.066 432 M CA 1.616 56.882 55.300 -0.055 0.000 1.107 432 M CB 0.072 32.632 32.600 -0.066 0.000 1.356 432 M HN 0.182 nan 8.290 nan 0.000 0.406 433 M N -0.994 118.591 119.600 -0.025 0.000 2.495 433 M HA 0.183 4.661 4.480 -0.004 0.000 0.237 433 M C 0.992 177.282 176.300 -0.017 0.000 1.131 433 M CA 0.656 55.949 55.300 -0.013 0.000 1.032 433 M CB 0.298 32.892 32.600 -0.010 0.000 1.513 433 M HN 0.568 nan 8.290 nan 0.000 0.488 434 G N 1.630 110.415 108.800 -0.025 0.000 2.198 434 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.257 434 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.257 434 G C -0.059 174.825 174.900 -0.027 0.000 1.042 434 G CA -0.280 44.805 45.100 -0.026 0.000 0.791 434 G HN 0.316 nan 8.290 nan 0.000 0.502 435 V N 0.994 120.889 119.914 -0.032 0.000 2.637 435 V HA 0.412 4.530 4.120 -0.004 0.000 0.296 435 V C 0.995 177.068 176.094 -0.034 0.000 1.046 435 V CA 0.770 63.048 62.300 -0.036 0.000 1.066 435 V CB 1.099 32.894 31.823 -0.047 0.000 0.968 435 V HN 0.663 nan 8.190 nan 0.000 0.483 436 K N 2.579 122.961 120.400 -0.031 0.000 2.280 436 K HA 0.625 4.942 4.320 -0.004 0.000 0.234 436 K C -0.699 175.884 176.600 -0.028 0.000 1.028 436 K CA -1.041 55.229 56.287 -0.028 0.000 0.882 436 K CB 1.150 33.635 32.500 -0.025 0.000 1.194 436 K HN 0.371 nan 8.250 nan 0.000 0.458 437 D N 0.000 120.385 120.400 -0.025 0.000 6.856 437 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 437 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 437 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683