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 2zh7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVEEILEKAL ELVIPDEEEV RKGREAEEEL RRRLDELGVE YVFVGSYARN DATA SEQUENCE TWLKGSLEID VFLLFPEEFS KEELRERGLE IGKAVLDSYE IRYAEHPYVH 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 0.000 176.551 176.600 -0.081 0.000 0.988 2 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 2 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 3 V N 1.561 121.406 119.914 -0.116 0.000 2.233 3 V HA -0.387 3.721 4.120 -0.021 0.000 0.256 3 V C 1.917 178.026 176.094 0.026 0.000 1.069 3 V CA 2.617 64.876 62.300 -0.069 0.000 1.054 3 V CB -0.868 30.918 31.823 -0.062 0.000 0.664 3 V HN 0.843 nan 8.190 nan 0.000 0.453 4 E N -0.190 120.012 120.200 0.004 0.000 2.070 4 E HA -0.237 4.100 4.350 -0.021 0.000 0.197 4 E C 2.253 178.848 176.600 -0.009 0.000 1.004 4 E CA 1.483 57.886 56.400 0.005 0.000 0.805 4 E CB -0.296 29.399 29.700 -0.009 0.000 0.744 4 E HN 0.693 nan 8.360 nan 0.000 0.451 5 E N 0.967 121.156 120.200 -0.018 0.000 2.026 5 E HA -0.228 4.110 4.350 -0.021 0.000 0.206 5 E C 2.223 178.808 176.600 -0.026 0.000 1.028 5 E CA 1.108 57.493 56.400 -0.024 0.000 0.845 5 E CB -0.508 29.177 29.700 -0.025 0.000 0.772 5 E HN 0.262 nan 8.360 nan 0.000 0.462 6 I N 1.272 121.838 120.570 -0.007 0.000 2.185 6 I HA -0.269 3.888 4.170 -0.021 0.000 0.246 6 I C 2.677 178.753 176.117 -0.068 0.000 1.088 6 I CA 1.207 62.511 61.300 0.007 0.000 1.347 6 I CB -1.351 36.711 38.000 0.104 0.000 1.041 6 I HN 0.099 nan 8.210 nan 0.000 0.415 7 L N 0.044 121.243 121.223 -0.040 0.000 2.131 7 L HA -0.167 4.160 4.340 -0.021 0.000 0.210 7 L C 2.606 179.362 176.870 -0.190 0.000 1.092 7 L CA 1.008 55.753 54.840 -0.159 0.000 0.759 7 L CB -0.501 41.538 42.059 -0.034 0.000 0.903 7 L HN 0.229 nan 8.230 nan 0.000 0.435 8 E N 0.775 120.907 120.200 -0.112 0.000 2.110 8 E HA -0.186 4.151 4.350 -0.021 0.000 0.193 8 E C 2.031 178.559 176.600 -0.119 0.000 0.988 8 E CA 1.213 57.553 56.400 -0.101 0.000 0.804 8 E CB 0.014 29.676 29.700 -0.063 0.000 0.745 8 E HN 0.514 nan 8.360 nan 0.000 0.458 9 K N 0.030 120.356 120.400 -0.123 0.000 2.365 9 K HA 0.160 4.468 4.320 -0.021 0.000 0.197 9 K C 1.953 178.447 176.600 -0.176 0.000 1.042 9 K CA 0.619 56.837 56.287 -0.115 0.000 0.987 9 K CB 0.242 32.696 32.500 -0.077 0.000 0.779 9 K HN -0.018 nan 8.250 nan 0.000 0.484 10 A N 1.609 124.250 122.820 -0.299 0.000 1.929 10 A HA -0.041 4.266 4.320 -0.021 0.000 0.216 10 A C 2.024 179.392 177.584 -0.361 0.000 1.176 10 A CA 0.834 52.577 52.037 -0.490 0.000 0.628 10 A CB -0.569 17.794 19.000 -1.062 0.000 0.816 10 A HN 0.155 nan 8.150 nan 0.000 0.444 11 L N -0.529 120.522 121.223 -0.287 0.000 2.263 11 L HA -0.227 4.101 4.340 -0.021 0.000 0.216 11 L C 2.361 179.139 176.870 -0.153 0.000 1.111 11 L CA 1.634 56.350 54.840 -0.207 0.000 0.773 11 L CB -0.468 41.495 42.059 -0.159 0.000 0.906 11 L HN 0.534 nan 8.230 nan 0.000 0.439 12 E N 0.131 120.249 120.200 -0.137 0.000 2.358 12 E HA -0.099 4.238 4.350 -0.021 0.000 0.195 12 E C 2.076 178.633 176.600 -0.071 0.000 1.010 12 E CA 0.384 56.730 56.400 -0.090 0.000 0.856 12 E CB 0.223 29.879 29.700 -0.074 0.000 0.795 12 E HN 0.530 nan 8.360 nan 0.000 0.504 13 L N -0.516 120.654 121.223 -0.089 0.000 2.470 13 L HA 0.043 4.371 4.340 -0.021 0.000 0.219 13 L C 2.132 178.980 176.870 -0.037 0.000 1.071 13 L CA 0.168 54.982 54.840 -0.043 0.000 0.850 13 L CB 0.313 42.360 42.059 -0.019 0.000 1.040 13 L HN 0.115 nan 8.230 nan 0.000 0.475 14 V N -2.956 116.910 119.914 -0.080 0.000 2.795 14 V HA 0.156 4.264 4.120 -0.021 0.000 0.243 14 V C 1.251 177.273 176.094 -0.121 0.000 1.069 14 V CA -0.066 62.184 62.300 -0.084 0.000 1.089 14 V CB -0.206 31.553 31.823 -0.105 0.000 0.756 14 V HN 0.076 nan 8.190 nan 0.000 0.471 15 I N 3.108 123.595 120.570 -0.138 0.000 2.452 15 I HA 0.290 4.447 4.170 -0.021 0.000 0.287 15 I C -2.338 173.696 176.117 -0.138 0.000 1.079 15 I CA -1.662 59.532 61.300 -0.177 0.000 1.387 15 I CB 0.403 38.311 38.000 -0.154 0.000 1.404 15 I HN 0.110 nan 8.210 nan 0.000 0.522 16 P HA 0.009 nan 4.420 nan 0.000 0.268 16 P C -0.949 176.354 177.300 0.006 0.000 1.204 16 P CA -0.221 62.860 63.100 -0.032 0.000 0.768 16 P CB 0.330 32.026 31.700 -0.006 0.000 0.842 17 D N 1.529 121.963 120.400 0.056 0.000 2.358 17 D HA 0.010 4.638 4.640 -0.021 0.000 0.244 17 D C 0.891 177.239 176.300 0.080 0.000 1.163 17 D CA -0.346 53.682 54.000 0.047 0.000 0.945 17 D CB 0.357 41.182 40.800 0.043 0.000 1.152 17 D HN 0.352 nan 8.370 nan 0.000 0.451 18 E N -0.262 119.973 120.200 0.059 0.000 2.114 18 E HA -0.243 4.094 4.350 -0.021 0.000 0.199 18 E C 1.677 178.331 176.600 0.090 0.000 1.008 18 E CA 1.665 58.107 56.400 0.070 0.000 0.810 18 E CB 0.017 29.744 29.700 0.045 0.000 0.739 18 E HN 0.573 nan 8.360 nan 0.000 0.456 19 E N 0.835 121.083 120.200 0.080 0.000 2.152 19 E HA -0.200 4.138 4.350 -0.021 0.000 0.192 19 E C 1.746 178.410 176.600 0.106 0.000 0.983 19 E CA 0.869 57.317 56.400 0.079 0.000 0.818 19 E CB -0.254 29.483 29.700 0.061 0.000 0.758 19 E HN 0.395 nan 8.360 nan 0.000 0.467 20 E N 0.963 121.247 120.200 0.139 0.000 2.230 20 E HA -0.045 4.292 4.350 -0.021 0.000 0.192 20 E C 1.985 178.757 176.600 0.286 0.000 0.987 20 E CA 0.315 56.830 56.400 0.192 0.000 0.841 20 E CB 0.415 30.251 29.700 0.227 0.000 0.783 20 E HN 0.056 nan 8.360 nan 0.000 0.481 21 V N 1.065 121.159 119.914 0.300 0.000 2.407 21 V HA -0.160 3.948 4.120 -0.021 0.000 0.245 21 V C 2.539 178.796 176.094 0.272 0.000 1.041 21 V CA 1.809 64.349 62.300 0.399 0.000 1.040 21 V CB -0.446 31.546 31.823 0.282 0.000 0.671 21 V HN 0.225 nan 8.190 nan 0.000 0.455 22 R N 0.888 121.492 120.500 0.173 0.000 2.073 22 R HA -0.214 4.114 4.340 -0.021 0.000 0.234 22 R C 2.380 178.743 176.300 0.105 0.000 1.134 22 R CA 2.128 58.302 56.100 0.124 0.000 0.952 22 R CB -0.359 29.993 30.300 0.087 0.000 0.850 22 R HN 0.471 nan 8.270 nan 0.000 0.433 23 K N -0.375 120.080 120.400 0.093 0.000 2.074 23 K HA -0.141 4.166 4.320 -0.021 0.000 0.209 23 K C 1.902 178.519 176.600 0.027 0.000 1.048 23 K CA 1.923 58.242 56.287 0.052 0.000 0.926 23 K CB -0.469 32.059 32.500 0.047 0.000 0.713 23 K HN 0.388 nan 8.250 nan 0.000 0.444 24 G N 0.945 109.777 108.800 0.054 0.000 2.408 24 G HA2 -0.198 3.750 3.960 -0.021 0.000 0.217 24 G HA3 -0.198 3.750 3.960 -0.021 0.000 0.217 24 G C 1.433 176.386 174.900 0.089 0.000 1.150 24 G CA 0.168 45.258 45.100 -0.016 0.000 0.776 24 G HN 0.167 nan 8.290 nan 0.000 0.542 25 R N 0.846 121.456 120.500 0.183 0.000 2.082 25 R HA -0.068 4.260 4.340 -0.021 0.000 0.234 25 R C 2.414 178.772 176.300 0.097 0.000 1.136 25 R CA 1.501 57.707 56.100 0.177 0.000 0.935 25 R CB -0.925 29.460 30.300 0.140 0.000 0.842 25 R HN 0.518 nan 8.270 nan 0.000 0.430 26 E N 0.480 120.717 120.200 0.062 0.000 2.267 26 E HA -0.146 4.192 4.350 -0.021 0.000 0.197 26 E C 1.874 178.482 176.600 0.013 0.000 0.998 26 E CA 1.038 57.458 56.400 0.034 0.000 0.830 26 E CB -0.066 29.650 29.700 0.026 0.000 0.751 26 E HN 0.355 nan 8.360 nan 0.000 0.491 27 A N 1.783 124.598 122.820 -0.007 0.000 1.855 27 A HA -0.211 4.097 4.320 -0.021 0.000 0.213 27 A C 2.137 179.711 177.584 -0.015 0.000 1.195 27 A CA 1.366 53.373 52.037 -0.049 0.000 0.610 27 A CB -0.454 18.471 19.000 -0.126 0.000 0.837 27 A HN 0.295 nan 8.150 nan 0.000 0.444 28 E N -0.062 120.153 120.200 0.025 0.000 2.097 28 E HA -0.306 4.032 4.350 -0.021 0.000 0.196 28 E C 1.828 178.492 176.600 0.106 0.000 1.000 28 E CA 1.792 58.291 56.400 0.165 0.000 0.804 28 E CB -0.191 29.663 29.700 0.255 0.000 0.740 28 E HN 0.558 nan 8.360 nan 0.000 0.454 29 E N 0.996 121.232 120.200 0.059 0.000 2.012 29 E HA -0.270 4.067 4.350 -0.021 0.000 0.197 29 E C 1.953 178.572 176.600 0.032 0.000 1.007 29 E CA 1.942 58.364 56.400 0.037 0.000 0.816 29 E CB -0.415 29.304 29.700 0.031 0.000 0.762 29 E HN 0.319 nan 8.360 nan 0.000 0.451 30 E N -0.251 119.959 120.200 0.018 0.000 2.130 30 E HA -0.197 4.141 4.350 -0.021 0.000 0.196 30 E C 1.970 178.568 176.600 -0.003 0.000 0.998 30 E CA 1.324 57.726 56.400 0.003 0.000 0.806 30 E CB -0.589 29.105 29.700 -0.011 0.000 0.738 30 E HN 0.338 nan 8.360 nan 0.000 0.459 31 L N 0.515 121.739 121.223 0.001 0.000 2.056 31 L HA -0.056 4.272 4.340 -0.021 0.000 0.207 31 L C 2.240 179.095 176.870 -0.024 0.000 1.078 31 L CA 1.697 56.518 54.840 -0.031 0.000 0.749 31 L CB -0.443 41.594 42.059 -0.038 0.000 0.901 31 L HN 0.043 nan 8.230 nan 0.000 0.433 32 R N -0.341 120.202 120.500 0.072 0.000 2.081 32 R HA -0.109 4.219 4.340 -0.021 0.000 0.235 32 R C 2.314 178.667 176.300 0.088 0.000 1.131 32 R CA 1.422 57.580 56.100 0.097 0.000 0.960 32 R CB -0.435 29.934 30.300 0.115 0.000 0.856 32 R HN 0.466 nan 8.270 nan 0.000 0.436 33 R N 0.298 120.830 120.500 0.053 0.000 2.080 33 R HA -0.113 4.215 4.340 -0.021 0.000 0.236 33 R C 2.396 178.715 176.300 0.031 0.000 1.137 33 R CA 1.396 57.522 56.100 0.043 0.000 0.943 33 R CB -0.381 29.933 30.300 0.023 0.000 0.846 33 R HN 0.245 nan 8.270 nan 0.000 0.431 34 R N 0.618 121.118 120.500 0.001 0.000 2.091 34 R HA -0.115 4.213 4.340 -0.021 0.000 0.238 34 R C 2.437 178.732 176.300 -0.008 0.000 1.136 34 R CA 1.293 57.383 56.100 -0.017 0.000 0.959 34 R CB -0.446 29.826 30.300 -0.047 0.000 0.856 34 R HN 0.202 nan 8.270 nan 0.000 0.437 35 L N 0.476 121.686 121.223 -0.022 0.000 2.141 35 L HA -0.169 4.159 4.340 -0.021 0.000 0.209 35 L C 1.727 178.690 176.870 0.156 0.000 1.094 35 L CA 1.044 55.899 54.840 0.024 0.000 0.763 35 L CB -0.231 41.735 42.059 -0.155 0.000 0.908 35 L HN 0.148 nan 8.230 nan 0.000 0.437 36 D N -0.511 119.993 120.400 0.173 0.000 2.183 36 D HA -0.175 4.453 4.640 -0.021 0.000 0.203 36 D C 1.922 178.266 176.300 0.074 0.000 0.969 36 D CA 0.764 54.852 54.000 0.146 0.000 0.842 36 D CB 0.104 40.983 40.800 0.132 0.000 0.957 36 D HN 0.135 nan 8.370 nan 0.000 0.484 37 E N 0.226 120.457 120.200 0.052 0.000 2.515 37 E HA -0.035 4.302 4.350 -0.021 0.000 0.201 37 E C 1.325 177.941 176.600 0.026 0.000 1.071 37 E CA 0.380 56.798 56.400 0.030 0.000 0.880 37 E CB -0.113 29.598 29.700 0.017 0.000 0.828 37 E HN 0.309 nan 8.360 nan 0.000 0.540 38 L N -2.069 119.176 121.223 0.036 0.000 2.966 38 L HA 0.362 4.689 4.340 -0.021 0.000 0.262 38 L C 0.998 177.892 176.870 0.039 0.000 1.165 38 L CA -0.003 54.855 54.840 0.030 0.000 0.978 38 L CB 0.212 42.285 42.059 0.023 0.000 1.337 38 L HN 0.124 nan 8.230 nan 0.000 0.563 39 G N 2.462 111.293 108.800 0.052 0.000 2.369 39 G HA2 -0.215 3.733 3.960 -0.021 0.000 0.286 39 G HA3 -0.215 3.733 3.960 -0.021 0.000 0.286 39 G C -0.091 174.827 174.900 0.030 0.000 0.938 39 G CA 0.228 45.353 45.100 0.042 0.000 1.271 39 G HN 0.129 nan 8.290 nan 0.000 0.488 40 V N 0.054 120.013 119.914 0.075 0.000 2.532 40 V HA 0.432 4.540 4.120 -0.021 0.000 0.295 40 V C 0.723 176.809 176.094 -0.014 0.000 1.041 40 V CA -0.937 61.382 62.300 0.033 0.000 0.926 40 V CB 2.018 33.878 31.823 0.062 0.000 0.992 40 V HN 0.540 nan 8.190 nan 0.000 0.457 41 E N 3.065 123.181 120.200 -0.140 0.000 2.003 41 E HA 0.333 4.670 4.350 -0.021 0.000 0.279 41 E C -1.223 175.276 176.600 -0.169 0.000 1.132 41 E CA -0.239 56.032 56.400 -0.214 0.000 0.888 41 E CB 0.259 29.826 29.700 -0.222 0.000 1.056 41 E HN 0.656 nan 8.360 nan 0.000 0.399 42 Y N 1.333 121.588 120.300 -0.076 0.000 2.662 42 Y HA 0.773 5.310 4.550 -0.021 0.000 0.335 42 Y C -1.313 174.622 175.900 0.059 0.000 1.066 42 Y CA -1.502 56.579 58.100 -0.031 0.000 1.116 42 Y CB 1.196 39.650 38.460 -0.010 0.000 1.308 42 Y HN 0.073 nan 8.280 nan 0.000 0.502 43 V N 2.073 122.242 119.914 0.426 0.000 2.775 43 V HA 0.416 4.524 4.120 -0.021 0.000 0.295 43 V C -1.958 174.355 176.094 0.364 0.000 1.226 43 V CA -0.920 61.598 62.300 0.363 0.000 0.934 43 V CB 1.047 32.947 31.823 0.129 0.000 1.056 43 V HN 0.662 nan 8.190 nan 0.000 0.436 44 F N 6.580 126.586 119.950 0.093 0.000 2.456 44 F HA 0.636 5.150 4.527 -0.021 0.000 0.358 44 F C 0.697 176.335 175.800 -0.270 0.000 1.095 44 F CA 0.341 58.338 58.000 -0.005 0.000 1.216 44 F CB 1.403 40.452 39.000 0.082 0.000 1.125 44 F HN 0.555 nan 8.300 nan 0.000 0.549 45 V N -0.081 119.713 119.914 -0.200 0.000 3.119 45 V HA 1.058 5.166 4.120 -0.021 0.000 0.309 45 V C 0.144 176.135 176.094 -0.170 0.000 1.304 45 V CA -0.656 61.327 62.300 -0.528 0.000 1.057 45 V CB 1.028 32.463 31.823 -0.647 0.000 1.150 45 V HN 1.368 nan 8.190 nan 0.000 0.474 46 G N 0.385 109.139 108.800 -0.077 0.000 2.781 46 G HA2 -0.034 3.913 3.960 -0.021 0.000 0.683 46 G HA3 -0.034 3.913 3.960 -0.021 0.000 0.683 46 G C 0.699 175.727 174.900 0.214 0.000 1.390 46 G CA 0.528 45.677 45.100 0.083 0.000 0.850 46 G HN 2.464 nan 8.290 nan 0.000 0.557 47 S N -1.071 114.791 115.700 0.269 0.000 2.420 47 S HA -0.240 4.218 4.470 -0.021 0.000 0.237 47 S C 1.919 176.787 174.600 0.446 0.000 1.023 47 S CA 2.360 60.769 58.200 0.348 0.000 0.991 47 S CB -0.342 63.090 63.200 0.385 0.000 0.792 47 S HN 1.517 nan 8.310 nan 0.000 0.488 48 Y N 2.520 122.987 120.300 0.279 0.000 2.184 48 Y HA 0.135 4.673 4.550 -0.020 0.000 0.290 48 Y C 2.629 178.707 175.900 0.297 0.000 1.129 48 Y CA 0.804 59.054 58.100 0.252 0.000 1.144 48 Y CB -1.065 37.374 38.460 -0.036 0.000 0.995 48 Y HN 0.308 nan 8.280 nan 0.000 0.513 49 A N 0.915 123.894 122.820 0.265 0.000 1.884 49 A HA -0.267 4.041 4.320 -0.021 0.000 0.219 49 A C 2.113 179.790 177.584 0.154 0.000 1.197 49 A CA 2.234 54.386 52.037 0.192 0.000 0.637 49 A CB -0.738 18.363 19.000 0.169 0.000 0.827 49 A HN 0.542 nan 8.150 nan 0.000 0.450 50 R N -0.253 120.392 120.500 0.241 0.000 2.363 50 R HA 0.079 4.407 4.340 -0.021 0.000 0.236 50 R C -0.271 176.107 176.300 0.130 0.000 0.966 50 R CA 0.233 56.447 56.100 0.189 0.000 1.100 50 R CB -0.171 30.264 30.300 0.224 0.000 1.125 50 R HN 0.567 nan 8.270 nan 0.000 0.514 51 N N 0.510 119.296 118.700 0.143 0.000 2.696 51 N HA -0.188 4.540 4.740 -0.021 0.000 0.249 51 N C 0.422 175.908 175.510 -0.040 0.000 1.090 51 N CA 1.825 54.933 53.050 0.096 0.000 0.716 51 N CB -1.137 37.332 38.487 -0.031 0.000 1.020 51 N HN 0.484 nan 8.380 nan 0.000 0.548 52 T N -4.898 109.732 114.554 0.126 0.000 3.023 52 T HA 0.120 4.458 4.350 -0.021 0.000 0.253 52 T C 0.681 175.444 174.700 0.105 0.000 1.038 52 T CA -0.415 61.725 62.100 0.066 0.000 0.962 52 T CB -0.185 68.769 68.868 0.145 0.000 1.018 52 T HN 0.407 nan 8.240 nan 0.000 0.521 53 W N 2.193 123.560 121.300 0.111 0.000 2.274 53 W HA 0.493 5.141 4.660 -0.019 0.000 0.345 53 W C -0.368 176.207 176.519 0.093 0.000 1.265 53 W CA -1.676 55.750 57.345 0.135 0.000 1.293 53 W CB 0.167 29.738 29.460 0.184 0.000 1.175 53 W HN 0.029 nan 8.180 nan 0.000 0.577 54 L N 5.026 126.386 121.223 0.229 0.000 2.331 54 L HA 0.237 4.564 4.340 -0.021 0.000 0.278 54 L C 0.781 177.757 176.870 0.176 0.000 1.106 54 L CA -0.959 53.924 54.840 0.072 0.000 0.824 54 L CB 0.453 42.543 42.059 0.052 0.000 1.142 54 L HN 0.630 nan 8.230 nan 0.000 0.443 55 K N 4.243 124.664 120.400 0.035 0.000 2.477 55 K HA 0.154 4.462 4.320 -0.021 0.000 0.275 55 K C 1.005 177.716 176.600 0.185 0.000 1.054 55 K CA 1.223 57.579 56.287 0.116 0.000 1.135 55 K CB -0.227 32.292 32.500 0.032 0.000 0.854 55 K HN 0.977 nan 8.250 nan 0.000 0.484 56 G N 2.483 111.432 108.800 0.249 0.000 2.176 56 G HA2 -0.237 3.711 3.960 -0.021 0.000 0.253 56 G HA3 -0.237 3.711 3.960 -0.021 0.000 0.253 56 G C 0.192 175.214 174.900 0.203 0.000 0.979 56 G CA 0.313 45.528 45.100 0.192 0.000 0.641 56 G HN 0.575 nan 8.290 nan 0.000 0.530 57 S N 0.088 115.964 115.700 0.292 0.000 2.592 57 S HA 0.441 4.899 4.470 -0.021 0.000 0.243 57 S C 0.097 174.815 174.600 0.196 0.000 1.160 57 S CA -0.360 57.987 58.200 0.247 0.000 1.145 57 S CB 0.770 64.138 63.200 0.280 0.000 0.909 57 S HN 0.738 nan 8.310 nan 0.000 0.487 58 L N 3.204 124.461 121.223 0.056 0.000 2.462 58 L HA 0.398 4.726 4.340 -0.021 0.000 0.272 58 L C 0.101 176.847 176.870 -0.207 0.000 1.166 58 L CA 1.051 55.698 54.840 -0.321 0.000 0.880 58 L CB 0.024 41.885 42.059 -0.330 0.000 1.142 58 L HN 0.340 nan 8.230 nan 0.000 0.473 59 E N 4.822 124.872 120.200 -0.249 0.000 2.347 59 E HA 0.373 4.711 4.350 -0.021 0.000 0.285 59 E C -1.562 174.898 176.600 -0.233 0.000 0.925 59 E CA -0.623 55.685 56.400 -0.154 0.000 0.779 59 E CB 1.295 30.999 29.700 0.006 0.000 1.233 59 E HN 0.649 nan 8.360 nan 0.000 0.414 60 I N 2.963 123.338 120.570 -0.324 0.000 2.392 60 I HA 0.275 4.432 4.170 -0.021 0.000 0.295 60 I C -0.872 175.121 176.117 -0.206 0.000 0.985 60 I CA -0.496 60.599 61.300 -0.342 0.000 1.221 60 I CB 1.431 39.119 38.000 -0.520 0.000 1.366 60 I HN 0.441 nan 8.210 nan 0.000 0.467 61 D N 5.647 125.971 120.400 -0.125 0.000 2.464 61 D HA 0.299 4.926 4.640 -0.021 0.000 0.243 61 D C -0.727 175.503 176.300 -0.115 0.000 1.104 61 D CA -0.205 53.756 54.000 -0.065 0.000 0.883 61 D CB 1.666 42.482 40.800 0.028 0.000 1.050 61 D HN 0.049 nan 8.370 nan 0.000 0.524 62 V N 3.184 122.964 119.914 -0.224 0.000 2.432 62 V HA 0.309 4.417 4.120 -0.021 0.000 0.275 62 V C -0.437 175.705 176.094 0.080 0.000 1.043 62 V CA -0.364 61.756 62.300 -0.299 0.000 0.925 62 V CB 0.314 31.786 31.823 -0.584 0.000 0.985 62 V HN 0.387 nan 8.190 nan 0.000 0.466 63 F N 5.142 125.001 119.950 -0.152 0.000 2.427 63 F HA 0.561 5.076 4.527 -0.020 0.000 0.346 63 F C 0.125 175.888 175.800 -0.062 0.000 1.120 63 F CA -1.068 56.879 58.000 -0.089 0.000 1.033 63 F CB 1.585 40.542 39.000 -0.071 0.000 1.126 63 F HN 0.226 nan 8.300 nan 0.000 0.462 64 L N 5.518 126.697 121.223 -0.073 0.000 2.257 64 L HA 0.315 4.643 4.340 -0.021 0.000 0.290 64 L C -0.687 175.984 176.870 -0.331 0.000 1.044 64 L CA -0.818 53.899 54.840 -0.205 0.000 0.810 64 L CB 0.606 42.493 42.059 -0.286 0.000 1.193 64 L HN 0.242 nan 8.230 nan 0.000 0.425 65 L N 4.072 125.106 121.223 -0.316 0.000 2.360 65 L HA 0.354 4.681 4.340 -0.021 0.000 0.276 65 L C -0.243 176.327 176.870 -0.500 0.000 1.121 65 L CA 0.567 55.247 54.840 -0.267 0.000 0.845 65 L CB 0.084 42.048 42.059 -0.159 0.000 1.143 65 L HN 0.357 nan 8.230 nan 0.000 0.452 66 F N 3.478 123.327 119.950 -0.169 0.000 2.532 66 F HA 0.522 5.036 4.527 -0.021 0.000 0.321 66 F C -1.831 173.850 175.800 -0.198 0.000 1.089 66 F CA -2.442 55.371 58.000 -0.312 0.000 0.926 66 F CB 1.557 40.321 39.000 -0.394 0.000 1.168 66 F HN 0.342 nan 8.300 nan 0.000 0.459 67 P HA -0.015 nan 4.420 nan 0.000 0.267 67 P C 0.658 178.095 177.300 0.229 0.000 1.201 67 P CA 0.336 63.410 63.100 -0.044 0.000 0.775 67 P CB 0.628 32.220 31.700 -0.181 0.000 0.854 68 E N 1.065 121.356 120.200 0.152 0.000 2.153 68 E HA -0.242 4.096 4.350 -0.021 0.000 0.194 68 E C 0.867 177.462 176.600 -0.009 0.000 0.988 68 E CA 1.287 57.695 56.400 0.013 0.000 0.811 68 E CB 0.116 29.806 29.700 -0.016 0.000 0.746 68 E HN 0.436 nan 8.360 nan 0.000 0.466 69 E N -0.492 119.811 120.200 0.173 0.000 2.371 69 E HA 0.006 4.343 4.350 -0.021 0.000 0.194 69 E C -0.204 176.587 176.600 0.319 0.000 1.012 69 E CA 0.004 56.517 56.400 0.188 0.000 0.860 69 E CB -0.039 29.766 29.700 0.173 0.000 0.811 69 E HN 0.089 nan 8.360 nan 0.000 0.502 70 F N 1.924 121.982 119.950 0.179 0.000 2.629 70 F HA -0.033 4.482 4.527 -0.020 0.000 0.369 70 F C 1.205 177.107 175.800 0.170 0.000 1.125 70 F CA -0.695 57.398 58.000 0.156 0.000 1.330 70 F CB 0.184 39.256 39.000 0.120 0.000 1.071 70 F HN -0.200 nan 8.300 nan 0.000 0.595 71 S N 3.449 119.211 115.700 0.104 0.000 2.548 71 S HA 0.190 4.648 4.470 -0.021 0.000 0.277 71 S C 1.140 175.776 174.600 0.060 0.000 1.315 71 S CA -0.455 57.784 58.200 0.066 0.000 1.050 71 S CB 1.049 64.230 63.200 -0.032 0.000 0.918 71 S HN 0.761 nan 8.310 nan 0.000 0.497 72 K N 2.414 122.862 120.400 0.081 0.000 2.052 72 K HA -0.310 3.997 4.320 -0.021 0.000 0.215 72 K C 1.289 177.826 176.600 -0.105 0.000 1.053 72 K CA 2.326 58.595 56.287 -0.031 0.000 0.934 72 K CB -0.665 31.819 32.500 -0.028 0.000 0.717 72 K HN 0.657 nan 8.250 nan 0.000 0.450 73 E N 0.958 121.123 120.200 -0.059 0.000 2.114 73 E HA -0.207 4.131 4.350 -0.021 0.000 0.199 73 E C 2.148 178.680 176.600 -0.113 0.000 1.008 73 E CA 1.570 57.931 56.400 -0.065 0.000 0.810 73 E CB -0.216 29.459 29.700 -0.042 0.000 0.739 73 E HN 0.378 nan 8.360 nan 0.000 0.456 74 E N 0.084 120.198 120.200 -0.143 0.000 2.110 74 E HA -0.148 4.190 4.350 -0.021 0.000 0.193 74 E C 1.960 178.388 176.600 -0.288 0.000 0.988 74 E CA 0.720 57.005 56.400 -0.192 0.000 0.804 74 E CB -0.100 29.436 29.700 -0.273 0.000 0.745 74 E HN 0.202 nan 8.360 nan 0.000 0.458 75 L N 0.826 121.810 121.223 -0.399 0.000 2.083 75 L HA -0.182 4.146 4.340 -0.021 0.000 0.209 75 L C 2.531 179.177 176.870 -0.372 0.000 1.083 75 L CA 1.686 56.101 54.840 -0.708 0.000 0.752 75 L CB -0.532 41.136 42.059 -0.652 0.000 0.899 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 R N -0.513 119.861 120.500 -0.210 0.000 2.075 76 R HA -0.069 4.259 4.340 -0.021 0.000 0.226 76 R C 1.935 178.193 176.300 -0.070 0.000 1.114 76 R CA 1.219 57.256 56.100 -0.104 0.000 0.972 76 R CB -0.667 29.600 30.300 -0.056 0.000 0.869 76 R HN 0.306 nan 8.270 nan 0.000 0.437 77 E N 0.318 120.471 120.200 -0.077 0.000 2.047 77 E HA -0.075 4.263 4.350 -0.021 0.000 0.191 77 E C 2.180 178.771 176.600 -0.015 0.000 0.987 77 E CA 0.851 57.227 56.400 -0.040 0.000 0.799 77 E CB 0.054 29.727 29.700 -0.045 0.000 0.752 77 E HN 0.186 nan 8.360 nan 0.000 0.449 78 R N 0.133 120.618 120.500 -0.025 0.000 2.148 78 R HA 0.007 4.335 4.340 -0.021 0.000 0.223 78 R C 2.254 178.642 176.300 0.147 0.000 1.088 78 R CA 1.017 57.168 56.100 0.085 0.000 0.985 78 R CB -0.921 29.487 30.300 0.181 0.000 0.880 78 R HN 0.270 nan 8.270 nan 0.000 0.451 79 G N 1.258 110.116 108.800 0.095 0.000 2.402 79 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.216 79 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.216 79 G C 1.421 176.358 174.900 0.061 0.000 1.162 79 G CA 0.442 45.619 45.100 0.129 0.000 0.777 79 G HN 0.271 nan 8.290 nan 0.000 0.539 80 L N 0.568 121.810 121.223 0.032 0.000 2.056 80 L HA 0.124 4.452 4.340 -0.021 0.000 0.207 80 L C 2.490 179.378 176.870 0.029 0.000 1.078 80 L CA 2.153 57.017 54.840 0.039 0.000 0.749 80 L CB -0.728 41.352 42.059 0.036 0.000 0.901 80 L HN 0.163 nan 8.230 nan 0.000 0.433 81 E N 0.216 120.429 120.200 0.022 0.000 2.033 81 E HA -0.227 4.111 4.350 -0.021 0.000 0.199 81 E C 2.140 178.729 176.600 -0.019 0.000 1.011 81 E CA 2.266 58.666 56.400 -0.001 0.000 0.815 81 E CB -0.451 29.261 29.700 0.021 0.000 0.755 81 E HN 0.592 nan 8.360 nan 0.000 0.451 82 I N -0.113 120.468 120.570 0.018 0.000 2.091 82 I HA -0.298 3.860 4.170 -0.021 0.000 0.239 82 I C 2.401 178.492 176.117 -0.044 0.000 1.061 82 I CA 1.535 62.835 61.300 -0.000 0.000 1.317 82 I CB -0.891 37.127 38.000 0.031 0.000 1.031 82 I HN 0.258 nan 8.210 nan 0.000 0.401 83 G N 0.801 109.582 108.800 -0.032 0.000 2.469 83 G HA2 -0.338 3.610 3.960 -0.021 0.000 0.219 83 G HA3 -0.338 3.610 3.960 -0.021 0.000 0.219 83 G C 1.665 176.500 174.900 -0.109 0.000 1.150 83 G CA 1.203 46.274 45.100 -0.048 0.000 0.763 83 G HN 0.367 nan 8.290 nan 0.000 0.561 84 K N 0.624 120.917 120.400 -0.179 0.000 1.987 84 K HA -0.068 4.239 4.320 -0.021 0.000 0.216 84 K C 2.730 179.136 176.600 -0.324 0.000 1.051 84 K CA 1.657 57.671 56.287 -0.456 0.000 0.942 84 K CB -0.480 31.769 32.500 -0.418 0.000 0.722 84 K HN 0.193 nan 8.250 nan 0.000 0.444 85 A N 0.443 123.145 122.820 -0.196 0.000 2.125 85 A HA -0.064 4.244 4.320 -0.021 0.000 0.219 85 A C 1.975 179.492 177.584 -0.112 0.000 1.156 85 A CA 1.342 53.297 52.037 -0.136 0.000 0.671 85 A CB -0.125 18.822 19.000 -0.087 0.000 0.794 85 A HN 0.289 nan 8.150 nan 0.000 0.459 86 V N -0.724 119.122 119.914 -0.115 0.000 3.644 86 V HA 0.303 4.411 4.120 -0.021 0.000 0.267 86 V C 0.411 176.443 176.094 -0.104 0.000 1.277 86 V CA 0.298 62.538 62.300 -0.101 0.000 1.096 86 V CB -0.111 31.650 31.823 -0.105 0.000 0.828 86 V HN 0.431 nan 8.190 nan 0.000 0.446 87 L N -0.248 120.910 121.223 -0.109 0.000 2.334 87 L HA 0.462 4.790 4.340 -0.021 0.000 0.272 87 L C 0.909 177.739 176.870 -0.066 0.000 1.020 87 L CA -0.604 54.185 54.840 -0.085 0.000 0.812 87 L CB 1.534 43.560 42.059 -0.056 0.000 1.264 87 L HN 0.031 nan 8.230 nan 0.000 0.439 88 D N -0.091 120.280 120.400 -0.047 0.000 2.117 88 D HA -0.047 4.581 4.640 -0.021 0.000 0.198 88 D C -0.087 176.217 176.300 0.007 0.000 0.982 88 D CA 1.293 55.276 54.000 -0.027 0.000 0.828 88 D CB 0.266 41.050 40.800 -0.026 0.000 0.967 88 D HN 0.380 nan 8.370 nan 0.000 0.464 89 S N -1.099 114.620 115.700 0.031 0.000 2.547 89 S HA 0.526 4.983 4.470 -0.021 0.000 0.281 89 S C -0.998 173.704 174.600 0.170 0.000 1.118 89 S CA -1.020 57.240 58.200 0.101 0.000 0.947 89 S CB 1.692 64.927 63.200 0.059 0.000 1.053 89 S HN 0.312 nan 8.310 nan 0.000 0.482 90 Y N 0.012 120.292 120.300 -0.033 0.000 2.512 90 Y HA 0.817 5.355 4.550 -0.021 0.000 0.348 90 Y C -0.867 175.022 175.900 -0.018 0.000 0.990 90 Y CA -0.815 57.263 58.100 -0.036 0.000 1.033 90 Y CB 1.600 40.032 38.460 -0.046 0.000 1.259 90 Y HN 0.681 nan 8.280 nan 0.000 0.461 91 E N 5.299 125.391 120.200 -0.180 0.000 2.313 91 E HA 0.317 4.655 4.350 -0.021 0.000 0.280 91 E C -1.602 174.870 176.600 -0.214 0.000 0.898 91 E CA -0.670 55.568 56.400 -0.270 0.000 0.803 91 E CB 1.590 31.226 29.700 -0.107 0.000 1.286 91 E HN 0.881 nan 8.360 nan 0.000 0.401 92 I N 3.362 123.756 120.570 -0.293 0.000 2.710 92 I HA 0.113 4.270 4.170 -0.021 0.000 0.286 92 I C 0.631 176.488 176.117 -0.434 0.000 1.181 92 I CA 0.402 61.485 61.300 -0.363 0.000 1.430 92 I CB 0.446 38.236 38.000 -0.349 0.000 1.367 92 I HN 0.452 nan 8.210 nan 0.000 0.577 93 R N 4.157 124.187 120.500 -0.783 0.000 2.930 93 R HA 0.629 4.956 4.340 -0.021 0.000 0.257 93 R C -1.825 173.879 176.300 -0.993 0.000 1.107 93 R CA -0.672 54.984 56.100 -0.741 0.000 0.999 93 R CB 1.554 31.288 30.300 -0.944 0.000 1.209 93 R HN 0.349 nan 8.270 nan 0.000 0.486 94 Y N -0.231 119.866 120.300 -0.339 0.000 2.361 94 Y HA 0.660 5.198 4.550 -0.021 0.000 0.328 94 Y C 0.033 175.983 175.900 0.083 0.000 1.044 94 Y CA -0.658 57.378 58.100 -0.107 0.000 1.085 94 Y CB 1.948 40.365 38.460 -0.071 0.000 1.194 94 Y HN 0.728 nan 8.280 nan 0.000 0.438 95 A N 1.782 124.801 122.820 0.332 0.000 3.533 95 A HA 0.378 4.686 4.320 -0.021 0.000 0.189 95 A C 1.389 179.049 177.584 0.125 0.000 1.339 95 A CA 0.206 52.395 52.037 0.253 0.000 1.552 95 A CB -0.048 19.117 19.000 0.275 0.000 1.591 95 A HN 0.755 nan 8.150 nan 0.000 0.603 96 E N -0.903 119.324 120.200 0.044 0.000 2.150 96 E HA -0.120 4.217 4.350 -0.021 0.000 0.193 96 E C -0.246 176.057 176.600 -0.495 0.000 0.985 96 E CA 0.900 57.191 56.400 -0.182 0.000 0.814 96 E CB -0.020 29.584 29.700 -0.161 0.000 0.752 96 E HN 0.579 nan 8.360 nan 0.000 0.466 97 H N -0.929 118.223 119.070 0.137 0.000 2.961 97 H HA 0.294 4.837 4.556 -0.021 0.000 0.371 97 H C -2.456 172.944 175.328 0.119 0.000 1.190 97 H CA -2.192 53.922 56.048 0.111 0.000 1.138 97 H CB 1.557 31.355 29.762 0.061 0.000 1.816 97 H HN 0.054 nan 8.280 nan 0.000 0.551 98 P HA 0.129 nan 4.420 nan 0.000 0.275 98 P C -1.039 176.215 177.300 -0.076 0.000 1.228 98 P CA 0.070 63.072 63.100 -0.164 0.000 0.786 98 P CB 0.950 32.454 31.700 -0.326 0.000 0.927 99 Y N -0.516 119.637 120.300 -0.245 0.000 2.715 99 Y HA 0.712 5.250 4.550 -0.020 0.000 0.331 99 Y C -1.365 174.445 175.900 -0.151 0.000 1.197 99 Y CA -1.524 56.480 58.100 -0.160 0.000 1.079 99 Y CB 0.528 38.917 38.460 -0.119 0.000 1.298 99 Y HN 0.072 nan 8.280 nan 0.000 0.477 100 V N 1.394 121.364 119.914 0.094 0.000 2.513 100 V HA 0.376 4.483 4.120 -0.021 0.000 0.299 100 V C -1.185 175.015 176.094 0.177 0.000 1.035 100 V CA -0.467 61.856 62.300 0.040 0.000 0.889 100 V CB 1.119 32.988 31.823 0.076 0.000 0.988 100 V HN 0.945 nan 8.190 nan 0.000 0.440 101 H N 2.196 121.282 119.070 0.026 0.000 2.538 101 H HA 0.819 5.362 4.556 -0.021 0.000 0.353 101 H C 0.022 175.370 175.328 0.033 0.000 1.109 101 H CA 0.457 56.549 56.048 0.074 0.000 1.192 101 H CB 1.889 31.702 29.762 0.084 0.000 1.555 101 H HN 0.866 nan 8.280 nan 0.000 0.518 102 G N 1.851 110.307 108.800 -0.573 0.000 2.753 102 G HA2 0.491 4.438 3.960 -0.021 0.000 0.303 102 G HA3 0.491 4.438 3.960 -0.021 0.000 0.303 102 G C -1.764 172.956 174.900 -0.299 0.000 1.242 102 G CA -0.379 44.552 45.100 -0.282 0.000 0.810 102 G HN 0.614 nan 8.290 nan 0.000 0.515 103 V N -0.298 119.530 119.914 -0.143 0.000 2.760 103 V HA 0.705 4.813 4.120 -0.021 0.000 0.309 103 V C -0.786 175.249 176.094 -0.097 0.000 1.077 103 V CA -0.633 61.599 62.300 -0.113 0.000 0.910 103 V CB 1.710 33.502 31.823 -0.052 0.000 1.008 103 V HN 0.660 nan 8.190 nan 0.000 0.424 104 V N 3.876 123.725 119.914 -0.108 0.000 2.569 104 V HA 0.484 4.591 4.120 -0.021 0.000 0.301 104 V C 0.195 176.243 176.094 -0.077 0.000 1.044 104 V CA -1.098 61.147 62.300 -0.092 0.000 0.874 104 V CB 1.668 33.423 31.823 -0.113 0.000 1.002 104 V HN 0.911 nan 8.190 nan 0.000 0.424 105 K N 3.537 123.906 120.400 -0.052 0.000 3.071 105 K HA -0.272 4.036 4.320 -0.021 0.000 0.262 105 K C 1.170 177.747 176.600 -0.039 0.000 0.977 105 K CA 0.820 57.085 56.287 -0.037 0.000 0.721 105 K CB -1.282 31.198 32.500 -0.033 0.000 1.293 105 K HN 1.657 nan 8.250 nan 0.000 0.475 106 G N -1.488 107.289 108.800 -0.039 0.000 2.225 106 G HA2 -0.334 3.614 3.960 -0.021 0.000 0.254 106 G HA3 -0.334 3.614 3.960 -0.021 0.000 0.254 106 G C 0.172 175.043 174.900 -0.047 0.000 0.988 106 G CA 0.263 45.343 45.100 -0.032 0.000 0.625 106 G HN 0.851 nan 8.290 nan 0.000 0.527 107 V N -2.313 117.552 119.914 -0.083 0.000 2.850 107 V HA 0.888 4.996 4.120 -0.021 0.000 0.315 107 V C 0.215 176.230 176.094 -0.132 0.000 1.064 107 V CA -1.445 60.787 62.300 -0.114 0.000 0.979 107 V CB 1.918 33.630 31.823 -0.184 0.000 1.039 107 V HN 0.138 nan 8.190 nan 0.000 0.452 108 E N 1.406 121.537 120.200 -0.115 0.000 2.373 108 E HA 0.542 4.880 4.350 -0.021 0.000 0.267 108 E C -0.702 175.767 176.600 -0.218 0.000 1.032 108 E CA -0.029 56.303 56.400 -0.113 0.000 0.889 108 E CB 1.596 31.326 29.700 0.050 0.000 0.984 108 E HN 0.647 nan 8.360 nan 0.000 0.425 109 V N 2.851 122.555 119.914 -0.349 0.000 2.851 109 V HA 0.225 4.333 4.120 -0.021 0.000 0.307 109 V C -0.755 175.144 176.094 -0.325 0.000 1.129 109 V CA -0.881 61.229 62.300 -0.316 0.000 0.932 109 V CB 2.581 34.224 31.823 -0.300 0.000 1.024 109 V HN 0.536 nan 8.190 nan 0.000 0.426 110 D N 2.251 122.560 120.400 -0.151 0.000 2.375 110 D HA 0.566 5.193 4.640 -0.021 0.000 0.247 110 D C -1.053 175.203 176.300 -0.072 0.000 1.061 110 D CA -0.129 53.864 54.000 -0.012 0.000 0.834 110 D CB 2.643 43.476 40.800 0.054 0.000 1.247 110 D HN 0.254 nan 8.370 nan 0.000 0.489 111 V N 3.090 122.990 119.914 -0.023 0.000 2.326 111 V HA 0.264 4.372 4.120 -0.021 0.000 0.281 111 V C -0.011 176.017 176.094 -0.109 0.000 1.015 111 V CA -0.693 61.556 62.300 -0.085 0.000 0.823 111 V CB 1.597 33.382 31.823 -0.064 0.000 1.009 111 V HN 0.261 nan 8.190 nan 0.000 0.436 112 V N 7.593 127.303 119.914 -0.340 0.000 2.417 112 V HA 0.468 4.575 4.120 -0.021 0.000 0.291 112 V C -2.443 173.303 176.094 -0.580 0.000 1.024 112 V CA -2.072 59.882 62.300 -0.576 0.000 0.861 112 V CB 2.093 33.215 31.823 -1.168 0.000 0.985 112 V HN 0.644 nan 8.190 nan 0.000 0.436 113 P HA 0.585 nan 4.420 nan 0.000 0.282 113 P C -0.805 176.382 177.300 -0.189 0.000 1.249 113 P CA -0.225 62.824 63.100 -0.086 0.000 0.806 113 P CB 0.880 32.594 31.700 0.023 0.000 0.984 114 C N 0.539 119.802 119.300 -0.061 0.000 3.295 114 C HA 0.517 4.965 4.460 -0.021 0.000 0.341 114 C C -1.486 173.465 174.990 -0.064 0.000 1.418 114 C CA -1.066 57.890 59.018 -0.103 0.000 1.240 114 C CB 0.110 27.864 27.740 0.023 0.000 1.562 114 C HN 0.456 nan 8.230 nan 0.000 0.457 115 Y N 1.276 121.645 120.300 0.115 0.000 2.327 115 Y HA 0.464 5.002 4.550 -0.021 0.000 0.336 115 Y C 0.900 176.833 175.900 0.055 0.000 1.035 115 Y CA -0.068 58.090 58.100 0.097 0.000 1.165 115 Y CB 0.909 39.421 38.460 0.087 0.000 1.181 115 Y HN 0.717 nan 8.280 nan 0.000 0.494 116 K N 5.324 125.827 120.400 0.172 0.000 2.378 116 K HA 0.382 4.689 4.320 -0.021 0.000 0.288 116 K C -1.488 175.165 176.600 0.089 0.000 1.057 116 K CA 0.089 56.410 56.287 0.058 0.000 0.971 116 K CB 0.004 32.500 32.500 -0.007 0.000 0.975 116 K HN 0.699 nan 8.250 nan 0.000 0.475 117 L N 2.965 124.229 121.223 0.069 0.000 2.327 117 L HA 0.497 4.825 4.340 -0.021 0.000 0.258 117 L C -1.025 175.939 176.870 0.156 0.000 1.024 117 L CA -1.254 53.670 54.840 0.139 0.000 0.825 117 L CB 1.958 44.171 42.059 0.256 0.000 1.386 117 L HN 0.420 nan 8.230 nan 0.000 0.417 118 K N 1.421 121.939 120.400 0.196 0.000 2.450 118 K HA 0.443 4.750 4.320 -0.021 0.000 0.257 118 K C -1.347 175.404 176.600 0.251 0.000 0.953 118 K CA -0.121 56.293 56.287 0.211 0.000 0.844 118 K CB 0.804 33.373 32.500 0.115 0.000 1.103 118 K HN 0.421 nan 8.250 nan 0.000 0.429 119 E N 3.643 124.056 120.200 0.354 0.000 3.726 119 E HA -0.123 4.214 4.350 -0.021 0.000 0.165 119 E C -2.090 174.422 176.600 -0.146 0.000 1.525 119 E CA 0.446 56.914 56.400 0.114 0.000 0.867 119 E CB -1.236 28.499 29.700 0.058 0.000 1.077 119 E HN 0.608 nan 8.360 nan 0.000 0.378 120 P HA -0.336 nan 4.420 nan 0.000 0.237 120 P C 0.583 177.683 177.300 -0.333 0.000 1.011 120 P CA 2.437 65.064 63.100 -0.788 0.000 1.059 120 P CB 0.006 31.393 31.700 -0.521 0.000 0.692 121 K N -0.586 119.713 120.400 -0.168 0.000 2.234 121 K HA 0.023 4.330 4.320 -0.021 0.000 0.251 121 K C 1.011 177.591 176.600 -0.033 0.000 1.011 121 K CA 0.165 56.406 56.287 -0.077 0.000 0.889 121 K CB -0.383 32.090 32.500 -0.045 0.000 1.011 121 K HN 0.209 nan 8.250 nan 0.000 0.505 122 N N -1.420 117.274 118.700 -0.010 0.000 2.984 122 N HA -0.201 4.527 4.740 -0.021 0.000 0.227 122 N C -0.165 175.361 175.510 0.027 0.000 0.903 122 N CA 0.666 53.718 53.050 0.003 0.000 0.995 122 N CB -1.281 37.219 38.487 0.022 0.000 1.065 122 N HN 0.579 nan 8.380 nan 0.000 0.585 123 I N 1.929 122.526 120.570 0.044 0.000 2.618 123 I HA -0.065 4.093 4.170 -0.021 0.000 0.284 123 I C 1.598 177.767 176.117 0.086 0.000 1.146 123 I CA 0.749 62.105 61.300 0.095 0.000 1.425 123 I CB 0.623 38.663 38.000 0.066 0.000 1.383 123 I HN 0.039 nan 8.210 nan 0.000 0.562 124 K N 3.290 123.771 120.400 0.135 0.000 2.313 124 K HA 0.196 4.504 4.320 -0.021 0.000 0.197 124 K C 0.246 176.958 176.600 0.186 0.000 1.061 124 K CA 0.279 56.649 56.287 0.139 0.000 0.980 124 K CB 0.469 33.058 32.500 0.148 0.000 0.888 124 K HN 0.500 nan 8.250 nan 0.000 0.502 125 S N -0.559 115.272 115.700 0.219 0.000 2.667 125 S HA 0.435 4.893 4.470 -0.021 0.000 0.292 125 S C 0.474 175.185 174.600 0.185 0.000 1.126 125 S CA -0.504 57.840 58.200 0.239 0.000 0.881 125 S CB 1.843 65.253 63.200 0.350 0.000 1.132 125 S HN 0.197 nan 8.310 nan 0.000 0.492 126 A N 1.041 123.958 122.820 0.161 0.000 1.933 126 A HA -0.085 4.222 4.320 -0.021 0.000 0.218 126 A C 2.149 179.826 177.584 0.155 0.000 1.175 126 A CA 2.125 54.240 52.037 0.130 0.000 0.628 126 A CB -1.428 17.640 19.000 0.113 0.000 0.814 126 A HN 1.048 nan 8.150 nan 0.000 0.444 127 V N -1.171 118.861 119.914 0.197 0.000 2.324 127 V HA -0.298 3.810 4.120 -0.021 0.000 0.250 127 V C 1.608 177.880 176.094 0.297 0.000 1.060 127 V CA 2.362 64.823 62.300 0.268 0.000 1.042 127 V CB -1.202 30.726 31.823 0.175 0.000 0.650 127 V HN 0.459 nan 8.190 nan 0.000 0.450 128 D N -0.157 120.387 120.400 0.240 0.000 2.384 128 D HA -0.111 4.517 4.640 -0.021 0.000 0.222 128 D C 2.174 178.643 176.300 0.281 0.000 0.976 128 D CA 1.200 55.358 54.000 0.263 0.000 0.915 128 D CB -0.141 40.829 40.800 0.283 0.000 0.896 128 D HN 0.586 nan 8.370 nan 0.000 0.523 129 R N -0.206 120.391 120.500 0.161 0.000 2.195 129 R HA 0.005 4.333 4.340 -0.021 0.000 0.197 129 R C 1.766 177.952 176.300 -0.189 0.000 0.990 129 R CA 0.490 56.600 56.100 0.018 0.000 1.048 129 R CB 0.216 30.396 30.300 -0.200 0.000 0.997 129 R HN -0.051 nan 8.270 nan 0.000 0.502 130 T N 1.780 116.282 114.554 -0.087 0.000 2.685 130 T HA -0.114 4.223 4.350 -0.021 0.000 0.268 130 T C -1.305 173.305 174.700 -0.150 0.000 1.034 130 T CA 1.487 63.509 62.100 -0.131 0.000 1.149 130 T CB -0.948 67.800 68.868 -0.200 0.000 0.860 130 T HN 0.282 nan 8.240 nan 0.000 0.449 131 P HA -0.060 nan 4.420 nan 0.000 0.215 131 P C 1.064 178.296 177.300 -0.114 0.000 1.157 131 P CA 1.055 64.053 63.100 -0.170 0.000 0.868 131 P CB -0.213 31.349 31.700 -0.230 0.000 0.788 132 F N -1.177 118.762 119.950 -0.017 0.000 2.051 132 F HA -0.203 4.312 4.527 -0.021 0.000 0.296 132 F C 2.558 178.452 175.800 0.157 0.000 1.122 132 F CA 1.664 59.690 58.000 0.043 0.000 1.201 132 F CB -1.651 37.329 39.000 -0.033 0.000 0.978 132 F HN 0.090 nan 8.300 nan 0.000 0.472 133 H N -2.424 116.788 119.070 0.237 0.000 2.437 133 H HA -0.280 4.264 4.556 -0.020 0.000 0.296 133 H C 2.007 177.472 175.328 0.229 0.000 1.121 133 H CA 1.492 57.608 56.048 0.113 0.000 1.255 133 H CB -0.228 29.333 29.762 -0.336 0.000 1.366 133 H HN 0.317 nan 8.280 nan 0.000 0.512 134 H N 0.794 119.979 119.070 0.190 0.000 2.317 134 H HA -0.021 4.522 4.556 -0.021 0.000 0.304 134 H C 2.144 177.581 175.328 0.181 0.000 1.067 134 H CA 1.032 57.167 56.048 0.145 0.000 1.352 134 H CB 0.220 29.998 29.762 0.025 0.000 1.398 134 H HN -0.071 nan 8.280 nan 0.000 0.510 135 K N -0.101 120.370 120.400 0.119 0.000 2.113 135 K HA -0.217 4.091 4.320 -0.021 0.000 0.208 135 K C 2.167 178.830 176.600 0.104 0.000 1.047 135 K CA 1.474 57.793 56.287 0.054 0.000 0.928 135 K CB -0.856 31.705 32.500 0.101 0.000 0.716 135 K HN 0.460 nan 8.250 nan 0.000 0.446 136 W N 0.510 121.864 121.300 0.090 0.000 2.418 136 W HA -0.141 4.506 4.660 -0.023 0.000 0.292 136 W C 1.762 178.328 176.519 0.079 0.000 1.213 136 W CA 0.607 58.021 57.345 0.115 0.000 1.283 136 W CB -0.042 29.541 29.460 0.205 0.000 1.119 136 W HN -0.027 nan 8.180 nan 0.000 0.542 137 L N 1.092 122.566 121.223 0.417 0.000 2.270 137 L HA -0.063 4.265 4.340 -0.021 0.000 0.210 137 L C 2.484 179.366 176.870 0.020 0.000 1.104 137 L CA 2.161 57.183 54.840 0.304 0.000 0.804 137 L CB -1.127 41.174 42.059 0.404 0.000 0.937 137 L HN 0.264 nan 8.230 nan 0.000 0.450 138 E N -1.669 118.439 120.200 -0.153 0.000 2.153 138 E HA -0.148 4.190 4.350 -0.021 0.000 0.194 138 E C 1.987 178.510 176.600 -0.129 0.000 0.988 138 E CA 1.261 57.532 56.400 -0.216 0.000 0.811 138 E CB -0.574 28.875 29.700 -0.419 0.000 0.746 138 E HN 0.380 nan 8.360 nan 0.000 0.466 139 G N 0.839 109.548 108.800 -0.152 0.000 2.459 139 G HA2 -0.104 3.843 3.960 -0.021 0.000 0.213 139 G HA3 -0.104 3.843 3.960 -0.021 0.000 0.213 139 G C 1.677 176.490 174.900 -0.145 0.000 1.155 139 G CA 0.185 45.199 45.100 -0.144 0.000 0.811 139 G HN 0.101 nan 8.290 nan 0.000 0.534 140 R N -0.645 119.736 120.500 -0.198 0.000 2.200 140 R HA 0.208 4.536 4.340 -0.021 0.000 0.208 140 R C 2.077 178.343 176.300 -0.057 0.000 1.033 140 R CA 0.310 56.307 56.100 -0.171 0.000 1.000 140 R CB -0.123 29.986 30.300 -0.318 0.000 0.906 140 R HN 0.347 nan 8.270 nan 0.000 0.462 141 I N 1.256 121.818 120.570 -0.014 0.000 2.876 141 I HA -0.040 4.117 4.170 -0.021 0.000 0.264 141 I C 0.228 176.355 176.117 0.017 0.000 1.204 141 I CA 0.368 61.690 61.300 0.037 0.000 1.485 141 I CB 0.006 38.056 38.000 0.083 0.000 1.103 141 I HN -0.223 nan 8.210 nan 0.000 0.446 142 K N 1.352 121.747 120.400 -0.008 0.000 2.477 142 K HA 0.203 4.510 4.320 -0.021 0.000 0.275 142 K C 1.010 177.604 176.600 -0.010 0.000 1.054 142 K CA 1.188 57.467 56.287 -0.013 0.000 1.135 142 K CB -0.535 31.949 32.500 -0.027 0.000 0.854 142 K HN 0.475 nan 8.250 nan 0.000 0.484 143 G N 3.467 112.262 108.800 -0.009 0.000 2.132 143 G HA2 -0.265 3.683 3.960 -0.021 0.000 0.234 143 G HA3 -0.265 3.683 3.960 -0.021 0.000 0.234 143 G C 0.340 175.240 174.900 0.001 0.000 0.989 143 G CA 0.504 45.598 45.100 -0.009 0.000 0.676 143 G HN 0.646 nan 8.290 nan 0.000 0.522 144 K N -0.363 120.043 120.400 0.010 0.000 2.558 144 K HA 0.090 4.398 4.320 -0.021 0.000 0.215 144 K C 1.892 178.506 176.600 0.024 0.000 1.298 144 K CA 0.285 56.588 56.287 0.027 0.000 1.008 144 K CB 0.401 32.932 32.500 0.052 0.000 1.073 144 K HN 0.318 nan 8.250 nan 0.000 0.606 145 E N 1.667 121.871 120.200 0.007 0.000 2.149 145 E HA -0.303 4.035 4.350 -0.021 0.000 0.215 145 E C 1.006 177.586 176.600 -0.034 0.000 1.055 145 E CA 1.846 58.239 56.400 -0.011 0.000 0.870 145 E CB -0.751 28.918 29.700 -0.051 0.000 0.764 145 E HN 0.180 nan 8.360 nan 0.000 0.463 146 N N 1.013 119.680 118.700 -0.055 0.000 2.272 146 N HA -0.128 4.600 4.740 -0.021 0.000 0.185 146 N C 1.648 177.130 175.510 -0.047 0.000 1.014 146 N CA 1.383 54.388 53.050 -0.075 0.000 0.870 146 N CB -0.088 38.352 38.487 -0.079 0.000 0.975 146 N HN 0.256 nan 8.380 nan 0.000 0.433 147 E N 0.057 120.263 120.200 0.010 0.000 2.046 147 E HA -0.014 4.324 4.350 -0.021 0.000 0.190 147 E C 2.144 178.799 176.600 0.092 0.000 0.982 147 E CA 0.407 56.850 56.400 0.073 0.000 0.800 147 E CB -0.594 29.177 29.700 0.119 0.000 0.756 147 E HN 0.106 nan 8.360 nan 0.000 0.449 148 V N 1.858 121.821 119.914 0.082 0.000 2.282 148 V HA -0.305 3.802 4.120 -0.021 0.000 0.249 148 V C 2.479 178.599 176.094 0.044 0.000 1.057 148 V CA 2.029 64.387 62.300 0.097 0.000 1.032 148 V CB -0.453 31.430 31.823 0.100 0.000 0.645 148 V HN 0.201 nan 8.190 nan 0.000 0.447 149 R N -0.563 119.927 120.500 -0.017 0.000 2.082 149 R HA -0.135 4.192 4.340 -0.021 0.000 0.234 149 R C 2.338 178.587 176.300 -0.086 0.000 1.136 149 R CA 1.739 57.796 56.100 -0.072 0.000 0.935 149 R CB -0.611 29.616 30.300 -0.121 0.000 0.842 149 R HN 0.389 nan 8.270 nan 0.000 0.430 150 L N 0.622 121.767 121.223 -0.130 0.000 1.991 150 L HA -0.278 4.049 4.340 -0.021 0.000 0.221 150 L C 2.536 179.304 176.870 -0.170 0.000 1.079 150 L CA 1.246 55.942 54.840 -0.241 0.000 0.778 150 L CB -0.724 41.008 42.059 -0.545 0.000 0.893 150 L HN 0.256 nan 8.230 nan 0.000 0.437 151 L N -0.180 121.026 121.223 -0.027 0.000 2.187 151 L HA -0.218 4.110 4.340 -0.021 0.000 0.213 151 L C 2.389 179.310 176.870 0.086 0.000 1.100 151 L CA 1.792 56.776 54.840 0.239 0.000 0.765 151 L CB -0.604 41.667 42.059 0.353 0.000 0.904 151 L HN 0.153 nan 8.230 nan 0.000 0.437 152 K N -0.933 119.429 120.400 -0.063 0.000 2.044 152 K HA 0.046 4.354 4.320 -0.021 0.000 0.204 152 K C 2.045 178.460 176.600 -0.307 0.000 1.049 152 K CA 0.915 56.995 56.287 -0.345 0.000 0.945 152 K CB -0.632 31.576 32.500 -0.488 0.000 0.724 152 K HN 0.476 nan 8.250 nan 0.000 0.440 153 G N 1.212 109.936 108.800 -0.126 0.000 2.442 153 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.219 153 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.219 153 G C 1.338 176.225 174.900 -0.021 0.000 1.141 153 G CA 0.572 45.659 45.100 -0.021 0.000 0.763 153 G HN 0.184 nan 8.290 nan 0.000 0.554 154 F N 1.199 121.005 119.950 -0.239 0.000 2.051 154 F HA -0.021 4.495 4.527 -0.019 0.000 0.296 154 F C 2.585 178.255 175.800 -0.217 0.000 1.122 154 F CA 1.438 59.178 58.000 -0.433 0.000 1.201 154 F CB -0.290 38.536 39.000 -0.290 0.000 0.978 154 F HN 0.042 nan 8.300 nan 0.000 0.472 155 L N -0.171 121.085 121.223 0.054 0.000 2.083 155 L HA -0.223 4.104 4.340 -0.021 0.000 0.209 155 L C 2.386 179.252 176.870 -0.007 0.000 1.083 155 L CA 1.643 56.475 54.840 -0.013 0.000 0.752 155 L CB -0.754 41.285 42.059 -0.033 0.000 0.899 155 L HN 0.124 nan 8.230 nan 0.000 0.433 156 K N 0.675 121.058 120.400 -0.028 0.000 1.984 156 K HA -0.098 4.209 4.320 -0.021 0.000 0.209 156 K C 2.174 178.756 176.600 -0.029 0.000 1.046 156 K CA 1.439 57.749 56.287 0.038 0.000 0.934 156 K CB -0.433 32.062 32.500 -0.009 0.000 0.717 156 K HN 0.147 nan 8.250 nan 0.000 0.438 157 A N 1.262 124.023 122.820 -0.098 0.000 1.940 157 A HA -0.228 4.080 4.320 -0.021 0.000 0.221 157 A C 1.364 178.846 177.584 -0.171 0.000 1.190 157 A CA 2.226 54.183 52.037 -0.134 0.000 0.647 157 A CB -0.769 18.107 19.000 -0.208 0.000 0.821 157 A HN 0.523 nan 8.150 nan 0.000 0.457 158 N N -0.521 118.040 118.700 -0.231 0.000 2.327 158 N HA 0.231 4.959 4.740 -0.021 0.000 0.231 158 N C 0.889 176.343 175.510 -0.093 0.000 1.130 158 N CA 0.789 53.715 53.050 -0.207 0.000 0.845 158 N CB 0.185 38.484 38.487 -0.313 0.000 1.073 158 N HN 0.664 nan 8.380 nan 0.000 0.496 159 G N 1.930 110.704 108.800 -0.042 0.000 2.283 159 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.280 159 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.280 159 G C 0.465 175.388 174.900 0.039 0.000 1.029 159 G CA 0.673 45.776 45.100 0.005 0.000 0.840 159 G HN 0.606 nan 8.290 nan 0.000 0.505 160 I N -4.775 115.838 120.570 0.072 0.000 3.376 160 I HA 0.435 4.592 4.170 -0.021 0.000 0.326 160 I C 1.106 177.345 176.117 0.203 0.000 1.538 160 I CA -0.958 60.418 61.300 0.126 0.000 0.989 160 I CB -0.131 37.958 38.000 0.149 0.000 1.413 160 I HN -0.000 nan 8.210 nan 0.000 0.547 161 Y N 2.721 123.047 120.300 0.044 0.000 2.262 161 Y HA 0.482 5.020 4.550 -0.021 0.000 0.295 161 Y C 1.721 177.679 175.900 0.097 0.000 1.121 161 Y CA 0.430 58.569 58.100 0.064 0.000 1.144 161 Y CB -0.451 38.037 38.460 0.047 0.000 1.043 161 Y HN 0.208 nan 8.280 nan 0.000 0.528 162 G N -0.166 108.498 108.800 -0.227 0.000 2.664 162 G HA2 0.329 4.277 3.960 -0.021 0.000 0.242 162 G HA3 0.329 4.277 3.960 -0.021 0.000 0.242 162 G C 0.461 175.253 174.900 -0.180 0.000 1.225 162 G CA 0.103 45.009 45.100 -0.323 0.000 0.849 162 G HN 0.604 nan 8.290 nan 0.000 0.581 163 A N -0.001 122.711 122.820 -0.180 0.000 2.431 163 A HA 0.286 4.594 4.320 -0.021 0.000 0.239 163 A C 1.196 178.675 177.584 -0.175 0.000 1.230 163 A CA 0.192 52.140 52.037 -0.147 0.000 0.928 163 A CB -0.110 18.815 19.000 -0.125 0.000 1.006 163 A HN 0.726 nan 8.150 nan 0.000 0.520 164 E N -0.426 119.694 120.200 -0.133 0.000 2.410 164 E HA -0.021 4.316 4.350 -0.021 0.000 0.255 164 E C -0.189 176.346 176.600 -0.108 0.000 1.194 164 E CA -0.197 56.146 56.400 -0.095 0.000 0.955 164 E CB 0.098 29.782 29.700 -0.026 0.000 0.988 164 E HN 0.410 nan 8.360 nan 0.000 0.461 165 Y N -0.240 120.044 120.300 -0.026 0.000 2.639 165 Y HA -0.096 4.442 4.550 -0.020 0.000 0.297 165 Y C 2.508 178.359 175.900 -0.082 0.000 1.151 165 Y CA 1.341 59.433 58.100 -0.014 0.000 1.335 165 Y CB -0.003 38.482 38.460 0.041 0.000 0.994 165 Y HN 0.531 nan 8.280 nan 0.000 0.548 166 K N -0.660 119.690 120.400 -0.082 0.000 2.314 166 K HA -0.018 4.290 4.320 -0.021 0.000 0.198 166 K C 1.257 177.760 176.600 -0.162 0.000 1.045 166 K CA 0.867 56.938 56.287 -0.360 0.000 0.988 166 K CB 0.265 32.450 32.500 -0.525 0.000 0.783 166 K HN 0.155 nan 8.250 nan 0.000 0.484 167 V N 0.054 119.917 119.914 -0.085 0.000 2.806 167 V HA 0.133 4.241 4.120 -0.021 0.000 0.239 167 V C 0.284 176.368 176.094 -0.016 0.000 1.113 167 V CA 0.013 62.289 62.300 -0.040 0.000 1.137 167 V CB -0.272 31.529 31.823 -0.037 0.000 0.865 167 V HN 0.299 nan 8.190 nan 0.000 0.482 168 R N 0.556 121.022 120.500 -0.055 0.000 3.209 168 R HA -0.155 4.173 4.340 -0.021 0.000 0.252 168 R C 0.404 176.684 176.300 -0.034 0.000 0.958 168 R CA 0.354 56.407 56.100 -0.078 0.000 0.651 168 R CB -1.540 28.742 30.300 -0.029 0.000 1.142 168 R HN 0.675 nan 8.270 nan 0.000 0.441 169 G N -0.268 108.528 108.800 -0.007 0.000 3.286 169 G HA2 0.623 4.571 3.960 -0.021 0.000 0.166 169 G HA3 0.623 4.571 3.960 -0.021 0.000 0.166 169 G C -0.994 173.967 174.900 0.102 0.000 1.155 169 G CA -0.668 44.522 45.100 0.149 0.000 0.871 169 G HN 0.069 nan 8.290 nan 0.000 0.637 170 F N 1.857 121.781 119.950 -0.043 0.000 2.385 170 F HA 0.495 5.009 4.527 -0.022 0.000 0.360 170 F C 1.118 176.902 175.800 -0.027 0.000 1.122 170 F CA -1.420 56.568 58.000 -0.020 0.000 1.090 170 F CB 1.344 40.358 39.000 0.022 0.000 1.150 170 F HN 0.319 nan 8.300 nan 0.000 0.472 171 S N 1.386 117.132 115.700 0.076 0.000 2.579 171 S HA 0.308 4.765 4.470 -0.021 0.000 0.275 171 S C 1.456 176.160 174.600 0.172 0.000 1.345 171 S CA -0.243 57.975 58.200 0.030 0.000 1.031 171 S CB 1.297 64.516 63.200 0.031 0.000 0.892 171 S HN 0.851 nan 8.310 nan 0.000 0.529 172 G N 1.284 110.191 108.800 0.179 0.000 2.513 172 G HA2 -0.293 3.655 3.960 -0.021 0.000 0.219 172 G HA3 -0.293 3.655 3.960 -0.021 0.000 0.219 172 G C 1.108 176.198 174.900 0.318 0.000 1.160 172 G CA 1.305 46.617 45.100 0.354 0.000 0.767 172 G HN 0.887 nan 8.290 nan 0.000 0.571 173 Y N 1.125 121.489 120.300 0.107 0.000 2.053 173 Y HA -0.167 4.372 4.550 -0.019 0.000 0.277 173 Y C 2.557 178.490 175.900 0.055 0.000 1.159 173 Y CA 1.668 59.799 58.100 0.051 0.000 1.125 173 Y CB -0.900 37.524 38.460 -0.060 0.000 0.969 173 Y HN 0.146 nan 8.280 nan 0.000 0.492 174 L N 0.084 121.301 121.223 -0.011 0.000 2.051 174 L HA -0.289 4.039 4.340 -0.021 0.000 0.214 174 L C 2.500 179.403 176.870 0.054 0.000 1.076 174 L CA 2.059 56.837 54.840 -0.103 0.000 0.758 174 L CB -1.499 40.552 42.059 -0.015 0.000 0.890 174 L HN 0.511 nan 8.230 nan 0.000 0.433 175 C N -0.166 119.253 119.300 0.198 0.000 2.413 175 C HA -0.194 4.253 4.460 -0.021 0.000 0.278 175 C C 2.614 177.717 174.990 0.189 0.000 1.224 175 C CA 1.295 60.459 59.018 0.243 0.000 1.732 175 C CB -0.971 26.940 27.740 0.284 0.000 2.050 175 C HN 0.621 nan 8.230 nan 0.000 0.463 176 E N 0.258 120.562 120.200 0.173 0.000 2.085 176 E HA -0.214 4.123 4.350 -0.021 0.000 0.194 176 E C 2.098 178.777 176.600 0.131 0.000 0.994 176 E CA 1.096 57.598 56.400 0.169 0.000 0.801 176 E CB -0.308 29.518 29.700 0.211 0.000 0.743 176 E HN 0.613 nan 8.360 nan 0.000 0.453 177 L N 0.673 121.888 121.223 -0.012 0.000 2.081 177 L HA -0.249 4.079 4.340 -0.021 0.000 0.212 177 L C 2.474 179.385 176.870 0.068 0.000 1.080 177 L CA 1.070 55.864 54.840 -0.077 0.000 0.754 177 L CB -0.412 41.404 42.059 -0.406 0.000 0.893 177 L HN 0.241 nan 8.230 nan 0.000 0.433 178 L N -0.965 120.337 121.223 0.132 0.000 2.109 178 L HA -0.197 4.131 4.340 -0.021 0.000 0.207 178 L C 2.498 179.573 176.870 0.342 0.000 1.086 178 L CA 0.651 55.657 54.840 0.277 0.000 0.760 178 L CB -0.292 42.020 42.059 0.421 0.000 0.910 178 L HN 0.229 nan 8.230 nan 0.000 0.437 179 I N -0.551 120.184 120.570 0.274 0.000 2.315 179 I HA -0.203 3.954 4.170 -0.021 0.000 0.248 179 I C 2.532 178.778 176.117 0.215 0.000 1.117 179 I CA 1.239 62.690 61.300 0.250 0.000 1.404 179 I CB -0.784 37.335 38.000 0.197 0.000 1.071 179 I HN 0.056 nan 8.210 nan 0.000 0.419 180 V N 0.261 120.301 119.914 0.209 0.000 2.594 180 V HA -0.272 3.835 4.120 -0.021 0.000 0.253 180 V C 2.259 178.460 176.094 0.179 0.000 1.069 180 V CA 1.591 64.007 62.300 0.194 0.000 1.082 180 V CB -0.637 31.355 31.823 0.281 0.000 0.680 180 V HN 0.249 nan 8.190 nan 0.000 0.469 181 F N -0.669 119.282 119.950 0.002 0.000 2.179 181 F HA -0.028 4.484 4.527 -0.024 0.000 0.292 181 F C 2.047 177.730 175.800 -0.195 0.000 1.089 181 F CA 1.388 59.295 58.000 -0.156 0.000 1.295 181 F CB -0.087 38.699 39.000 -0.357 0.000 1.041 181 F HN 0.146 nan 8.300 nan 0.000 0.487 182 Y N -0.013 120.467 120.300 0.301 0.000 2.523 182 Y HA 0.268 4.807 4.550 -0.017 0.000 0.279 182 Y C 2.117 178.064 175.900 0.077 0.000 1.139 182 Y CA 0.414 58.619 58.100 0.175 0.000 1.296 182 Y CB -0.239 38.351 38.460 0.217 0.000 1.045 182 Y HN 0.258 nan 8.280 nan 0.000 0.538 183 G N -0.068 108.849 108.800 0.196 0.000 2.268 183 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.240 183 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.240 183 G C 0.305 175.281 174.900 0.127 0.000 1.010 183 G CA 0.393 45.566 45.100 0.121 0.000 0.618 183 G HN 0.779 nan 8.290 nan 0.000 0.516 184 S N -1.834 113.963 115.700 0.163 0.000 2.611 184 S HA 0.552 5.009 4.470 -0.021 0.000 0.270 184 S C 0.317 175.013 174.600 0.160 0.000 1.131 184 S CA 0.340 58.631 58.200 0.151 0.000 0.826 184 S CB 0.549 63.815 63.200 0.110 0.000 1.095 184 S HN 1.354 nan 8.310 nan 0.000 0.461 185 F N 1.219 121.187 119.950 0.031 0.000 2.063 185 F HA -0.123 4.394 4.527 -0.015 0.000 0.298 185 F C 1.874 177.632 175.800 -0.070 0.000 1.109 185 F CA 2.245 60.233 58.000 -0.020 0.000 1.212 185 F CB -0.270 38.706 39.000 -0.040 0.000 0.973 185 F HN 0.585 nan 8.300 nan 0.000 0.480 186 L N 0.941 122.094 121.223 -0.117 0.000 2.012 186 L HA -0.214 4.114 4.340 -0.021 0.000 0.210 186 L C 2.353 179.056 176.870 -0.279 0.000 1.073 186 L CA 1.884 56.582 54.840 -0.237 0.000 0.748 186 L CB -1.019 41.040 42.059 0.000 0.000 0.891 186 L HN 0.143 nan 8.230 nan 0.000 0.431 187 E N -0.852 119.263 120.200 -0.142 0.000 2.153 187 E HA -0.158 4.180 4.350 -0.021 0.000 0.194 187 E C 2.052 178.442 176.600 -0.349 0.000 0.988 187 E CA 1.568 57.888 56.400 -0.134 0.000 0.811 187 E CB -0.396 29.333 29.700 0.049 0.000 0.746 187 E HN 0.564 nan 8.360 nan 0.000 0.466 188 T N 0.862 115.211 114.554 -0.341 0.000 2.668 188 T HA -0.096 4.242 4.350 -0.021 0.000 0.262 188 T C 2.174 176.461 174.700 -0.688 0.000 1.045 188 T CA 1.349 63.141 62.100 -0.514 0.000 1.152 188 T CB -0.410 68.391 68.868 -0.112 0.000 0.864 188 T HN -0.018 nan 8.240 nan 0.000 0.419 189 V N 1.660 121.129 119.914 -0.742 0.000 2.392 189 V HA -0.183 3.925 4.120 -0.021 0.000 0.249 189 V C 2.457 178.194 176.094 -0.595 0.000 1.059 189 V CA 1.575 63.402 62.300 -0.789 0.000 1.051 189 V CB -0.546 30.682 31.823 -0.992 0.000 0.658 189 V HN 0.470 nan 8.190 nan 0.000 0.455 190 K N -0.128 119.986 120.400 -0.476 0.000 2.148 190 K HA -0.099 4.208 4.320 -0.021 0.000 0.204 190 K C 1.900 178.286 176.600 -0.357 0.000 1.050 190 K CA 1.197 57.280 56.287 -0.341 0.000 0.942 190 K CB -0.162 32.195 32.500 -0.238 0.000 0.724 190 K HN 0.481 nan 8.250 nan 0.000 0.446 191 N N 0.432 118.830 118.700 -0.503 0.000 2.368 191 N HA -0.006 4.722 4.740 -0.021 0.000 0.176 191 N C 1.652 176.768 175.510 -0.657 0.000 1.021 191 N CA 0.618 53.394 53.050 -0.456 0.000 0.888 191 N CB 0.175 38.325 38.487 -0.562 0.000 0.995 191 N HN 0.085 nan 8.380 nan 0.000 0.437 192 A N 1.798 123.962 122.820 -1.093 0.000 2.024 192 A HA -0.112 4.196 4.320 -0.021 0.000 0.220 192 A C 2.095 179.238 177.584 -0.734 0.000 1.164 192 A CA 0.965 51.991 52.037 -1.685 0.000 0.643 192 A CB -0.401 17.778 19.000 -1.368 0.000 0.806 192 A HN 0.221 nan 8.150 nan 0.000 0.451 193 R N -0.885 119.330 120.500 -0.474 0.000 2.241 193 R HA -0.017 4.311 4.340 -0.021 0.000 0.224 193 R C 0.933 177.187 176.300 -0.076 0.000 1.101 193 R CA 0.764 56.723 56.100 -0.235 0.000 0.995 193 R CB -0.044 30.128 30.300 -0.212 0.000 0.870 193 R HN 0.329 nan 8.270 nan 0.000 0.463 194 R N -0.696 119.784 120.500 -0.033 0.000 2.468 194 R HA 0.067 4.395 4.340 -0.021 0.000 0.280 194 R C -0.509 175.993 176.300 0.337 0.000 0.963 194 R CA -0.102 56.073 56.100 0.125 0.000 1.083 194 R CB 0.293 30.664 30.300 0.118 0.000 1.200 194 R HN 0.022 nan 8.270 nan 0.000 0.541 195 W N 2.097 123.486 121.300 0.147 0.000 2.251 195 W HA 0.229 4.879 4.660 -0.015 0.000 0.329 195 W C 1.222 177.857 176.519 0.193 0.000 1.234 195 W CA -0.470 57.017 57.345 0.237 0.000 1.228 195 W CB 0.678 30.337 29.460 0.332 0.000 1.135 195 W HN -0.065 nan 8.180 nan 0.000 0.576 196 T N -0.880 113.927 114.554 0.421 0.000 2.831 196 T HA 0.447 4.784 4.350 -0.021 0.000 0.287 196 T C 0.842 175.711 174.700 0.281 0.000 1.070 196 T CA -0.932 61.332 62.100 0.273 0.000 1.010 196 T CB 1.689 70.674 68.868 0.195 0.000 1.264 196 T HN 0.529 nan 8.240 nan 0.000 0.532 197 R N -0.183 120.433 120.500 0.194 0.000 2.323 197 R HA 0.189 4.517 4.340 -0.021 0.000 0.198 197 R C 0.958 177.368 176.300 0.184 0.000 0.988 197 R CA -0.022 56.189 56.100 0.185 0.000 1.041 197 R CB -0.056 30.311 30.300 0.113 0.000 0.926 197 R HN 0.239 nan 8.270 nan 0.000 0.476 198 R N 0.865 121.456 120.500 0.151 0.000 2.397 198 R HA 0.178 4.506 4.340 -0.021 0.000 0.241 198 R C -0.305 176.017 176.300 0.036 0.000 0.914 198 R CA 0.116 56.269 56.100 0.087 0.000 1.071 198 R CB 0.680 31.019 30.300 0.066 0.000 1.116 198 R HN 0.070 nan 8.270 nan 0.000 0.524 199 T N 1.190 115.774 114.554 0.049 0.000 2.814 199 T HA 0.260 4.598 4.350 -0.021 0.000 0.297 199 T C 0.171 174.612 174.700 -0.430 0.000 0.956 199 T CA 0.047 62.072 62.100 -0.124 0.000 1.123 199 T CB 1.739 70.568 68.868 -0.064 0.000 0.902 199 T HN -0.251 nan 8.240 nan 0.000 0.528 200 V N 5.021 124.732 119.914 -0.339 0.000 2.581 200 V HA 0.516 4.624 4.120 -0.021 0.000 0.303 200 V C 0.012 175.859 176.094 -0.412 0.000 1.041 200 V CA -0.785 61.287 62.300 -0.380 0.000 0.907 200 V CB 1.711 33.378 31.823 -0.261 0.000 0.994 200 V HN 0.786 nan 8.190 nan 0.000 0.442 201 I N 3.208 123.489 120.570 -0.480 0.000 2.521 201 I HA 0.279 4.437 4.170 -0.021 0.000 0.277 201 I C -0.780 175.078 176.117 -0.432 0.000 1.054 201 I CA -0.238 60.732 61.300 -0.550 0.000 1.117 201 I CB 1.492 39.024 38.000 -0.780 0.000 1.217 201 I HN 0.521 nan 8.210 nan 0.000 0.469 202 D N 6.050 126.286 120.400 -0.273 0.000 2.494 202 D HA 0.146 4.774 4.640 -0.021 0.000 0.217 202 D C 1.187 177.475 176.300 -0.020 0.000 1.153 202 D CA -0.157 53.756 54.000 -0.146 0.000 0.954 202 D CB 1.175 41.920 40.800 -0.093 0.000 1.034 202 D HN 0.246 nan 8.370 nan 0.000 0.518 203 V N 3.737 123.606 119.914 -0.074 0.000 2.278 203 V HA -0.334 3.774 4.120 -0.021 0.000 0.251 203 V C 2.625 178.866 176.094 0.245 0.000 1.062 203 V CA 2.209 64.630 62.300 0.202 0.000 1.038 203 V CB -0.980 30.881 31.823 0.063 0.000 0.646 203 V HN 0.615 nan 8.190 nan 0.000 0.447 204 A N -0.109 122.780 122.820 0.115 0.000 1.917 204 A HA -0.269 4.039 4.320 -0.021 0.000 0.219 204 A C 2.129 179.797 177.584 0.140 0.000 1.182 204 A CA 2.196 54.327 52.037 0.157 0.000 0.633 204 A CB -0.437 18.604 19.000 0.068 0.000 0.819 204 A HN 0.627 nan 8.150 nan 0.000 0.448 205 K N -1.066 119.396 120.400 0.102 0.000 2.410 205 K HA 0.273 4.581 4.320 -0.021 0.000 0.200 205 K C 0.897 177.558 176.600 0.102 0.000 1.023 205 K CA 0.341 56.675 56.287 0.079 0.000 1.149 205 K CB -0.098 32.425 32.500 0.039 0.000 0.859 205 K HN 0.566 nan 8.250 nan 0.000 0.514 206 G N 2.595 111.494 108.800 0.165 0.000 2.402 206 G HA2 -0.327 3.620 3.960 -0.021 0.000 0.300 206 G HA3 -0.327 3.620 3.960 -0.021 0.000 0.300 206 G C -0.118 174.864 174.900 0.137 0.000 0.987 206 G CA 0.945 46.109 45.100 0.107 0.000 0.881 206 G HN 0.514 nan 8.290 nan 0.000 0.512 207 E N -1.450 118.905 120.200 0.257 0.000 2.299 207 E HA 0.721 5.058 4.350 -0.021 0.000 0.260 207 E C -0.809 175.935 176.600 0.238 0.000 0.944 207 E CA -0.952 55.567 56.400 0.197 0.000 0.815 207 E CB 2.139 31.887 29.700 0.080 0.000 1.252 207 E HN 0.156 nan 8.360 nan 0.000 0.418 208 V N 2.487 122.491 119.914 0.151 0.000 2.686 208 V HA 0.524 4.632 4.120 -0.021 0.000 0.306 208 V C -0.442 175.667 176.094 0.024 0.000 1.065 208 V CA -0.694 61.651 62.300 0.075 0.000 0.894 208 V CB 1.607 33.535 31.823 0.175 0.000 1.004 208 V HN 0.767 nan 8.190 nan 0.000 0.424 209 R N 2.609 123.084 120.500 -0.042 0.000 2.906 209 R HA 0.700 5.027 4.340 -0.021 0.000 0.258 209 R C -1.210 175.056 176.300 -0.056 0.000 1.156 209 R CA -1.108 54.969 56.100 -0.038 0.000 0.996 209 R CB 1.653 31.920 30.300 -0.055 0.000 1.259 209 R HN 0.364 nan 8.270 nan 0.000 0.462 210 K N 0.348 120.725 120.400 -0.038 0.000 2.156 210 K HA 0.475 4.783 4.320 -0.021 0.000 0.271 210 K C -0.691 175.876 176.600 -0.055 0.000 0.995 210 K CA -0.167 56.103 56.287 -0.030 0.000 0.890 210 K CB 1.608 34.106 32.500 -0.002 0.000 1.073 210 K HN 0.797 nan 8.250 nan 0.000 0.454 211 G N 1.974 110.741 108.800 -0.054 0.000 3.262 211 G HA2 0.255 4.202 3.960 -0.021 0.000 0.229 211 G HA3 0.255 4.202 3.960 -0.021 0.000 0.229 211 G C -0.376 174.514 174.900 -0.016 0.000 1.280 211 G CA -0.321 44.741 45.100 -0.062 0.000 0.951 211 G HN 0.620 nan 8.290 nan 0.000 0.589 212 E N -0.120 120.079 120.200 -0.001 0.000 2.476 212 E HA 0.223 4.561 4.350 -0.021 0.000 0.196 212 E C -0.423 176.209 176.600 0.055 0.000 1.029 212 E CA 0.213 56.628 56.400 0.025 0.000 0.896 212 E CB 0.344 30.057 29.700 0.022 0.000 1.012 212 E HN 0.592 nan 8.360 nan 0.000 0.475 213 E N -1.021 119.221 120.200 0.071 0.000 2.398 213 E HA 0.122 4.460 4.350 -0.021 0.000 0.280 213 E C -1.083 175.588 176.600 0.118 0.000 1.122 213 E CA -0.922 55.541 56.400 0.104 0.000 0.873 213 E CB 0.170 29.936 29.700 0.109 0.000 1.294 213 E HN -0.109 nan 8.360 nan 0.000 0.435 214 F N 1.799 121.734 119.950 -0.025 0.000 2.543 214 F HA 0.446 4.959 4.527 -0.024 0.000 0.375 214 F C -0.914 174.845 175.800 -0.067 0.000 1.075 214 F CA 0.309 58.254 58.000 -0.092 0.000 1.225 214 F CB 0.258 39.163 39.000 -0.158 0.000 1.099 214 F HN 0.434 nan 8.300 nan 0.000 0.561 215 F N 6.171 125.727 119.950 -0.658 0.000 2.585 215 F HA 0.501 5.015 4.527 -0.022 0.000 0.319 215 F C -1.630 173.823 175.800 -0.579 0.000 1.165 215 F CA -0.927 56.801 58.000 -0.453 0.000 0.949 215 F CB 1.274 40.105 39.000 -0.282 0.000 1.218 215 F HN 0.046 nan 8.300 nan 0.000 0.453 216 V N 7.267 127.047 119.914 -0.223 0.000 2.293 216 V HA 0.198 4.306 4.120 -0.021 0.000 0.275 216 V C -0.245 175.828 176.094 -0.035 0.000 1.021 216 V CA -0.798 61.355 62.300 -0.244 0.000 0.815 216 V CB 1.206 32.822 31.823 -0.346 0.000 1.025 216 V HN 0.559 nan 8.190 nan 0.000 0.448 217 V N 4.631 124.606 119.914 0.100 0.000 2.479 217 V HA 0.225 4.333 4.120 -0.021 0.000 0.281 217 V C 0.566 176.630 176.094 -0.049 0.000 1.031 217 V CA -0.155 62.235 62.300 0.150 0.000 1.038 217 V CB 1.162 32.996 31.823 0.019 0.000 0.981 217 V HN 0.879 nan 8.190 nan 0.000 0.478 218 D N 7.607 127.999 120.400 -0.014 0.000 2.531 218 D HA 0.065 4.692 4.640 -0.021 0.000 0.239 218 D C -1.611 174.597 176.300 -0.154 0.000 1.144 218 D CA -1.099 52.864 54.000 -0.061 0.000 0.869 218 D CB 1.866 42.714 40.800 0.080 0.000 1.160 218 D HN 0.456 nan 8.370 nan 0.000 0.484 219 P HA -0.133 nan 4.420 nan 0.000 0.215 219 P C 1.441 178.562 177.300 -0.299 0.000 1.153 219 P CA 0.603 63.374 63.100 -0.548 0.000 0.853 219 P CB 0.311 31.030 31.700 -1.635 0.000 0.788 220 V N -1.244 118.559 119.914 -0.185 0.000 2.667 220 V HA -0.068 4.040 4.120 -0.021 0.000 0.252 220 V C 0.922 176.979 176.094 -0.061 0.000 1.065 220 V CA 1.328 63.596 62.300 -0.053 0.000 1.083 220 V CB -0.692 31.156 31.823 0.043 0.000 0.692 220 V HN 0.155 nan 8.190 nan 0.000 0.468 221 D N -0.270 120.119 120.400 -0.019 0.000 2.386 221 D HA 0.145 4.773 4.640 -0.021 0.000 0.247 221 D C 0.623 176.930 176.300 0.012 0.000 1.336 221 D CA -0.251 53.741 54.000 -0.013 0.000 0.976 221 D CB 1.535 42.337 40.800 0.004 0.000 1.257 221 D HN -0.005 nan 8.370 nan 0.000 0.570 222 E N 1.477 121.672 120.200 -0.009 0.000 2.333 222 E HA -0.152 4.185 4.350 -0.021 0.000 0.200 222 E C 1.052 177.659 176.600 0.012 0.000 1.010 222 E CA 0.897 57.287 56.400 -0.016 0.000 0.841 222 E CB 0.374 30.049 29.700 -0.042 0.000 0.757 222 E HN 0.392 nan 8.360 nan 0.000 0.508 223 K N 0.102 120.533 120.400 0.051 0.000 2.361 223 K HA 0.089 4.397 4.320 -0.021 0.000 0.194 223 K C 0.871 177.605 176.600 0.225 0.000 1.032 223 K CA -0.091 56.258 56.287 0.103 0.000 1.048 223 K CB 0.530 33.062 32.500 0.053 0.000 0.842 223 K HN -0.034 nan 8.250 nan 0.000 0.526 224 R N 2.380 122.982 120.500 0.170 0.000 2.254 224 R HA 0.104 4.431 4.340 -0.021 0.000 0.318 224 R C -0.389 175.939 176.300 0.047 0.000 1.031 224 R CA -0.268 55.895 56.100 0.106 0.000 0.905 224 R CB 0.443 30.787 30.300 0.074 0.000 1.050 224 R HN -0.151 nan 8.270 nan 0.000 0.456 225 N N 3.517 122.039 118.700 -0.297 0.000 2.419 225 N HA 0.041 4.769 4.740 -0.021 0.000 0.264 225 N C 0.471 175.735 175.510 -0.409 0.000 1.031 225 N CA -0.253 52.285 53.050 -0.853 0.000 0.951 225 N CB 1.708 39.229 38.487 -1.610 0.000 1.101 225 N HN 0.393 nan 8.380 nan 0.000 0.488 226 V N 2.971 122.705 119.914 -0.300 0.000 2.548 226 V HA -0.041 4.066 4.120 -0.021 0.000 0.249 226 V C 1.668 177.635 176.094 -0.212 0.000 1.055 226 V CA 1.945 64.138 62.300 -0.179 0.000 1.065 226 V CB -0.666 31.042 31.823 -0.192 0.000 0.681 226 V HN 0.816 nan 8.190 nan 0.000 0.462 227 A N -0.460 122.188 122.820 -0.288 0.000 2.411 227 A HA 0.544 4.851 4.320 -0.021 0.000 0.251 227 A C 2.092 179.517 177.584 -0.266 0.000 1.317 227 A CA 0.740 52.617 52.037 -0.267 0.000 0.904 227 A CB -0.352 18.523 19.000 -0.209 0.000 0.993 227 A HN 0.437 nan 8.150 nan 0.000 0.504 228 A N 1.177 123.821 122.820 -0.294 0.000 1.903 228 A HA -0.261 4.047 4.320 -0.021 0.000 0.219 228 A C 1.790 179.255 177.584 -0.198 0.000 1.191 228 A CA 2.080 53.957 52.037 -0.268 0.000 0.638 228 A CB -0.521 18.335 19.000 -0.239 0.000 0.823 228 A HN 0.565 nan 8.150 nan 0.000 0.451 229 N N -0.948 117.626 118.700 -0.210 0.000 2.434 229 N HA 0.078 4.805 4.740 -0.021 0.000 0.196 229 N C -0.101 175.284 175.510 -0.208 0.000 1.183 229 N CA -0.157 52.754 53.050 -0.232 0.000 0.849 229 N CB -0.476 37.804 38.487 -0.345 0.000 0.992 229 N HN 0.366 nan 8.380 nan 0.000 0.460 230 L N 1.251 122.351 121.223 -0.205 0.000 2.290 230 L HA 0.336 4.664 4.340 -0.021 0.000 0.284 230 L C 0.105 176.890 176.870 -0.142 0.000 1.078 230 L CA -0.471 54.237 54.840 -0.220 0.000 0.815 230 L CB 0.652 42.488 42.059 -0.372 0.000 1.162 230 L HN 0.153 nan 8.230 nan 0.000 0.435 231 S N 4.698 120.347 115.700 -0.085 0.000 2.528 231 S HA 0.135 4.593 4.470 -0.021 0.000 0.277 231 S C 1.199 175.776 174.600 -0.038 0.000 1.297 231 S CA -0.508 57.670 58.200 -0.035 0.000 1.052 231 S CB 0.772 63.975 63.200 0.005 0.000 0.917 231 S HN 0.811 nan 8.310 nan 0.000 0.492 232 L N 2.506 123.715 121.223 -0.024 0.000 2.034 232 L HA -0.181 4.147 4.340 -0.021 0.000 0.217 232 L C 1.788 178.659 176.870 0.002 0.000 1.077 232 L CA 2.220 57.051 54.840 -0.015 0.000 0.769 232 L CB -1.151 40.913 42.059 0.008 0.000 0.890 232 L HN 0.811 nan 8.230 nan 0.000 0.435 233 D N -0.531 119.876 120.400 0.011 0.000 2.097 233 D HA -0.197 4.431 4.640 -0.021 0.000 0.195 233 D C 2.015 178.343 176.300 0.046 0.000 0.989 233 D CA 1.740 55.752 54.000 0.020 0.000 0.827 233 D CB -0.320 40.484 40.800 0.006 0.000 0.966 233 D HN 0.580 nan 8.370 nan 0.000 0.456 234 N N 0.041 118.772 118.700 0.051 0.000 2.104 234 N HA -0.164 4.564 4.740 -0.021 0.000 0.190 234 N C 1.814 177.430 175.510 0.178 0.000 1.024 234 N CA 0.341 53.456 53.050 0.109 0.000 0.853 234 N CB -0.058 38.489 38.487 0.101 0.000 1.008 234 N HN 0.018 nan 8.380 nan 0.000 0.424 235 L N 1.102 122.371 121.223 0.077 0.000 2.083 235 L HA -0.079 4.248 4.340 -0.021 0.000 0.209 235 L C 2.036 179.021 176.870 0.192 0.000 1.083 235 L CA 1.410 56.288 54.840 0.063 0.000 0.752 235 L CB -0.746 41.186 42.059 -0.211 0.000 0.899 235 L HN 0.077 nan 8.230 nan 0.000 0.433 236 A N -0.061 122.837 122.820 0.130 0.000 1.841 236 A HA -0.190 4.118 4.320 -0.021 0.000 0.214 236 A C 2.348 180.039 177.584 0.178 0.000 1.195 236 A CA 1.657 53.776 52.037 0.137 0.000 0.611 236 A CB -0.604 18.442 19.000 0.076 0.000 0.835 236 A HN 0.489 nan 8.150 nan 0.000 0.443 237 R N -1.787 118.804 120.500 0.152 0.000 2.153 237 R HA -0.227 4.100 4.340 -0.021 0.000 0.252 237 R C 1.981 178.417 176.300 0.225 0.000 1.158 237 R CA 1.838 58.030 56.100 0.154 0.000 0.975 237 R CB -0.693 29.674 30.300 0.112 0.000 0.871 237 R HN 0.599 nan 8.270 nan 0.000 0.450 238 F N 1.262 121.303 119.950 0.153 0.000 2.084 238 F HA -0.188 4.329 4.527 -0.017 0.000 0.296 238 F C 2.208 178.087 175.800 0.131 0.000 1.111 238 F CA 1.304 59.400 58.000 0.159 0.000 1.224 238 F CB -0.491 38.667 39.000 0.264 0.000 0.991 238 F HN -0.290 nan 8.300 nan 0.000 0.471 239 V N 0.607 120.576 119.914 0.092 0.000 2.282 239 V HA -0.391 3.716 4.120 -0.021 0.000 0.249 239 V C 2.634 178.671 176.094 -0.094 0.000 1.057 239 V CA 2.477 64.736 62.300 -0.068 0.000 1.032 239 V CB -1.149 30.751 31.823 0.127 0.000 0.645 239 V HN 0.537 nan 8.190 nan 0.000 0.447 240 H N -0.611 118.435 119.070 -0.040 0.000 2.421 240 H HA -0.079 4.467 4.556 -0.017 0.000 0.298 240 H C 2.264 177.582 175.328 -0.016 0.000 1.087 240 H CA 1.578 57.613 56.048 -0.021 0.000 1.330 240 H CB 0.101 29.868 29.762 0.009 0.000 1.388 240 H HN 0.346 nan 8.280 nan 0.000 0.526 241 L N -0.430 120.795 121.223 0.003 0.000 2.156 241 L HA -0.174 4.154 4.340 -0.021 0.000 0.208 241 L C 2.783 179.706 176.870 0.088 0.000 1.095 241 L CA 0.707 55.587 54.840 0.068 0.000 0.770 241 L CB -0.154 41.944 42.059 0.066 0.000 0.914 241 L HN 0.375 nan 8.230 nan 0.000 0.439 242 C N -0.587 118.577 119.300 -0.227 0.000 2.457 242 C HA -0.077 4.371 4.460 -0.021 0.000 0.278 242 C C 2.775 177.654 174.990 -0.185 0.000 1.309 242 C CA 0.297 59.129 59.018 -0.310 0.000 1.735 242 C CB -0.862 26.475 27.740 -0.672 0.000 1.992 242 C HN 0.450 nan 8.230 nan 0.000 0.493 243 R N 0.906 121.281 120.500 -0.208 0.000 2.092 243 R HA -0.098 4.230 4.340 -0.021 0.000 0.231 243 R C 2.003 178.212 176.300 -0.152 0.000 1.119 243 R CA 1.164 57.151 56.100 -0.189 0.000 0.970 243 R CB -0.253 29.923 30.300 -0.207 0.000 0.864 243 R HN 0.652 nan 8.270 nan 0.000 0.440 244 E N -0.125 120.003 120.200 -0.119 0.000 2.112 244 E HA -0.141 4.197 4.350 -0.021 0.000 0.190 244 E C 1.567 178.201 176.600 0.056 0.000 0.979 244 E CA 0.701 57.102 56.400 0.001 0.000 0.814 244 E CB -0.053 29.709 29.700 0.104 0.000 0.762 244 E HN 0.181 nan 8.360 nan 0.000 0.460 245 F N 1.307 121.204 119.950 -0.088 0.000 2.134 245 F HA -0.191 4.325 4.527 -0.019 0.000 0.299 245 F C 2.114 177.734 175.800 -0.300 0.000 1.097 245 F CA 1.202 58.932 58.000 -0.450 0.000 1.264 245 F CB -0.015 38.767 39.000 -0.363 0.000 1.001 245 F HN -0.046 nan 8.300 nan 0.000 0.479 246 M N 0.139 119.575 119.600 -0.273 0.000 2.213 246 M HA -0.196 4.271 4.480 -0.021 0.000 0.263 246 M C 2.164 178.282 176.300 -0.303 0.000 1.062 246 M CA 1.476 56.582 55.300 -0.322 0.000 1.105 246 M CB -1.303 31.177 32.600 -0.199 0.000 1.385 246 M HN 0.365 nan 8.290 nan 0.000 0.417 247 E N -0.229 119.831 120.200 -0.232 0.000 2.076 247 E HA 0.049 4.387 4.350 -0.021 0.000 0.190 247 E C -0.022 176.467 176.600 -0.184 0.000 0.979 247 E CA 0.758 57.056 56.400 -0.170 0.000 0.807 247 E CB 0.336 29.971 29.700 -0.109 0.000 0.761 247 E HN 0.328 nan 8.360 nan 0.000 0.454 248 A N 1.732 124.417 122.820 -0.225 0.000 2.984 248 A HA 0.396 4.704 4.320 -0.021 0.000 0.320 248 A C -2.715 174.656 177.584 -0.355 0.000 1.142 248 A CA -1.335 50.585 52.037 -0.196 0.000 0.772 248 A CB 0.629 19.597 19.000 -0.053 0.000 1.195 248 A HN 0.000 nan 8.150 nan 0.000 0.459 249 P HA 0.290 nan 4.420 nan 0.000 0.269 249 P C 0.154 177.297 177.300 -0.262 0.000 1.211 249 P CA 0.437 63.025 63.100 -0.855 0.000 0.781 249 P CB 0.836 32.112 31.700 -0.706 0.000 0.877 250 S N 1.019 116.744 115.700 0.040 0.000 2.578 250 S HA 0.224 4.681 4.470 -0.021 0.000 0.272 250 S C -0.170 174.705 174.600 0.458 0.000 1.145 250 S CA -0.626 57.727 58.200 0.256 0.000 0.835 250 S CB 0.344 63.747 63.200 0.338 0.000 1.104 250 S HN 0.214 nan 8.310 nan 0.000 0.458 251 L N 3.819 125.236 121.223 0.324 0.000 2.478 251 L HA 0.409 4.737 4.340 -0.021 0.000 0.223 251 L C 2.099 179.198 176.870 0.381 0.000 1.140 251 L CA 2.104 57.135 54.840 0.319 0.000 0.842 251 L CB -0.700 41.441 42.059 0.136 0.000 0.953 251 L HN 0.937 nan 8.230 nan 0.000 0.452 252 G N -1.200 107.818 108.800 0.364 0.000 2.471 252 G HA2 -0.257 3.691 3.960 -0.021 0.000 0.219 252 G HA3 -0.257 3.691 3.960 -0.021 0.000 0.219 252 G C 1.182 176.199 174.900 0.196 0.000 1.125 252 G CA 0.362 45.601 45.100 0.231 0.000 0.775 252 G HN 0.385 nan 8.290 nan 0.000 0.548 253 F N -0.316 119.695 119.950 0.101 0.000 2.604 253 F HA 0.253 4.770 4.527 -0.017 0.000 0.298 253 F C 1.331 176.860 175.800 -0.451 0.000 1.131 253 F CA 0.132 58.009 58.000 -0.205 0.000 1.457 253 F CB -0.052 38.823 39.000 -0.207 0.000 1.095 253 F HN 0.096 nan 8.300 nan 0.000 0.574 254 F N -0.388 119.611 119.950 0.082 0.000 2.682 254 F HA 0.237 4.750 4.527 -0.024 0.000 0.308 254 F C 0.433 176.218 175.800 -0.024 0.000 1.093 254 F CA -0.393 57.605 58.000 -0.003 0.000 1.244 254 F CB -0.202 38.795 39.000 -0.005 0.000 1.052 254 F HN -0.362 nan 8.300 nan 0.000 0.573 255 K N 1.571 122.041 120.400 0.116 0.000 2.235 255 K HA 0.389 4.696 4.320 -0.021 0.000 0.266 255 K C -2.649 173.944 176.600 -0.012 0.000 0.980 255 K CA -1.898 54.420 56.287 0.052 0.000 0.849 255 K CB 1.218 33.740 32.500 0.037 0.000 1.098 255 K HN -0.207 nan 8.250 nan 0.000 0.445 256 P HA -0.062 nan 4.420 nan 0.000 0.267 256 P C -0.910 176.387 177.300 -0.006 0.000 1.200 256 P CA -0.045 63.050 63.100 -0.007 0.000 0.772 256 P CB 0.449 32.168 31.700 0.032 0.000 0.855 257 K N 2.652 123.035 120.400 -0.027 0.000 2.339 257 K HA 0.152 4.459 4.320 -0.021 0.000 0.286 257 K C 0.365 177.014 176.600 0.080 0.000 1.050 257 K CA 0.051 56.325 56.287 -0.022 0.000 0.956 257 K CB -0.140 32.326 32.500 -0.058 0.000 0.990 257 K HN 0.601 nan 8.250 nan 0.000 0.475 258 H N 3.002 122.055 119.070 -0.028 0.000 3.064 258 H HA -0.054 4.491 4.556 -0.020 0.000 0.329 258 H C -1.102 174.213 175.328 -0.021 0.000 1.020 258 H CA -1.152 54.885 56.048 -0.018 0.000 1.402 258 H CB 0.502 30.255 29.762 -0.014 0.000 1.379 258 H HN 0.362 nan 8.280 nan 0.000 0.594 259 P HA -0.214 nan 4.420 nan 0.000 0.218 259 P C 0.609 177.919 177.300 0.016 0.000 1.147 259 P CA 0.812 63.921 63.100 0.014 0.000 0.827 259 P CB 0.160 31.848 31.700 -0.019 0.000 0.778 260 L N -1.237 120.007 121.223 0.035 0.000 3.781 260 L HA -0.228 4.100 4.340 -0.021 0.000 0.426 260 L C -0.258 176.613 176.870 0.002 0.000 1.197 260 L CA 0.651 55.506 54.840 0.025 0.000 0.907 260 L CB -2.046 40.031 42.059 0.030 0.000 1.812 260 L HN 0.200 nan 8.230 nan 0.000 0.956 261 E N 0.444 120.640 120.200 -0.008 0.000 2.413 261 E HA 0.227 4.565 4.350 -0.021 0.000 0.263 261 E C 0.498 177.089 176.600 -0.016 0.000 1.015 261 E CA 0.074 56.465 56.400 -0.014 0.000 0.916 261 E CB 1.070 30.761 29.700 -0.016 0.000 0.947 261 E HN 0.480 nan 8.360 nan 0.000 0.440 262 I N 2.278 122.835 120.570 -0.021 0.000 2.498 262 I HA 0.046 4.203 4.170 -0.021 0.000 0.301 262 I C 0.349 176.446 176.117 -0.034 0.000 0.984 262 I CA -0.760 60.521 61.300 -0.031 0.000 1.204 262 I CB 0.889 38.862 38.000 -0.045 0.000 1.362 262 I HN 0.540 nan 8.210 nan 0.000 0.471 263 E N 8.597 128.773 120.200 -0.038 0.000 2.344 263 E HA 0.107 4.444 4.350 -0.021 0.000 0.270 263 E C -2.205 174.358 176.600 -0.062 0.000 1.021 263 E CA -1.535 54.844 56.400 -0.035 0.000 0.887 263 E CB 0.719 30.401 29.700 -0.031 0.000 0.997 263 E HN 0.425 nan 8.360 nan 0.000 0.429 264 P HA -0.261 nan 4.420 nan 0.000 0.218 264 P C 1.137 178.334 177.300 -0.172 0.000 1.150 264 P CA 1.552 64.616 63.100 -0.060 0.000 0.841 264 P CB 0.377 32.111 31.700 0.057 0.000 0.784 265 E N 0.370 120.509 120.200 -0.102 0.000 2.077 265 E HA -0.184 4.154 4.350 -0.021 0.000 0.193 265 E C 2.403 178.911 176.600 -0.155 0.000 0.989 265 E CA 1.175 57.510 56.400 -0.108 0.000 0.800 265 E CB -0.739 28.930 29.700 -0.051 0.000 0.746 265 E HN 0.105 nan 8.360 nan 0.000 0.452 266 R N -0.340 120.077 120.500 -0.138 0.000 2.066 266 R HA -0.116 4.211 4.340 -0.021 0.000 0.232 266 R C 2.308 178.485 176.300 -0.206 0.000 1.131 266 R CA 1.402 57.423 56.100 -0.132 0.000 0.955 266 R CB -0.530 29.714 30.300 -0.094 0.000 0.851 266 R HN 0.306 nan 8.270 nan 0.000 0.432 267 L N 1.607 122.659 121.223 -0.285 0.000 2.187 267 L HA -0.172 4.156 4.340 -0.021 0.000 0.213 267 L C 2.451 178.895 176.870 -0.711 0.000 1.100 267 L CA 1.763 56.352 54.840 -0.419 0.000 0.765 267 L CB -0.497 41.306 42.059 -0.428 0.000 0.904 267 L HN 0.184 nan 8.230 nan 0.000 0.437 268 R N -0.671 119.348 120.500 -0.801 0.000 2.073 268 R HA -0.125 4.202 4.340 -0.021 0.000 0.229 268 R C 2.251 178.411 176.300 -0.235 0.000 1.120 268 R CA 1.259 56.954 56.100 -0.675 0.000 0.967 268 R CB -0.078 30.026 30.300 -0.327 0.000 0.862 268 R HN 0.337 nan 8.270 nan 0.000 0.436 269 K N 0.410 120.703 120.400 -0.178 0.000 2.026 269 K HA -0.134 4.173 4.320 -0.021 0.000 0.208 269 K C 2.139 178.699 176.600 -0.067 0.000 1.048 269 K CA 1.694 57.929 56.287 -0.087 0.000 0.929 269 K CB -0.205 32.252 32.500 -0.073 0.000 0.713 269 K HN 0.243 nan 8.250 nan 0.000 0.439 270 I N 0.935 121.448 120.570 -0.095 0.000 2.163 270 I HA -0.291 3.866 4.170 -0.021 0.000 0.243 270 I C 2.227 178.332 176.117 -0.020 0.000 1.085 270 I CA 1.250 62.515 61.300 -0.058 0.000 1.347 270 I CB -0.322 37.635 38.000 -0.071 0.000 1.044 270 I HN -0.049 nan 8.210 nan 0.000 0.408 271 V N 0.445 120.353 119.914 -0.011 0.000 2.594 271 V HA -0.268 3.840 4.120 -0.021 0.000 0.253 271 V C 2.374 178.509 176.094 0.069 0.000 1.069 271 V CA 1.823 64.166 62.300 0.070 0.000 1.082 271 V CB -0.645 31.292 31.823 0.191 0.000 0.680 271 V HN 0.463 nan 8.190 nan 0.000 0.469 272 E N 0.223 120.449 120.200 0.044 0.000 2.072 272 E HA -0.210 4.128 4.350 -0.021 0.000 0.190 272 E C 2.197 178.815 176.600 0.030 0.000 0.982 272 E CA 1.153 57.579 56.400 0.043 0.000 0.803 272 E CB -0.002 29.715 29.700 0.028 0.000 0.755 272 E HN 0.701 nan 8.360 nan 0.000 0.453 273 E N -0.058 120.151 120.200 0.015 0.000 2.150 273 E HA -0.155 4.183 4.350 -0.021 0.000 0.193 273 E C 2.104 178.715 176.600 0.019 0.000 0.985 273 E CA 0.718 57.125 56.400 0.011 0.000 0.814 273 E CB 0.055 29.755 29.700 -0.001 0.000 0.752 273 E HN 0.140 nan 8.360 nan 0.000 0.466 274 R N -0.461 120.055 120.500 0.027 0.000 2.200 274 R HA 0.047 4.374 4.340 -0.021 0.000 0.208 274 R C 1.297 177.623 176.300 0.043 0.000 1.033 274 R CA 0.543 56.663 56.100 0.034 0.000 1.000 274 R CB 0.191 30.514 30.300 0.039 0.000 0.906 274 R HN 0.210 nan 8.270 nan 0.000 0.462 275 G N 1.941 110.770 108.800 0.049 0.000 2.283 275 G HA2 -0.323 3.624 3.960 -0.021 0.000 0.280 275 G HA3 -0.323 3.624 3.960 -0.021 0.000 0.280 275 G C 0.248 175.186 174.900 0.062 0.000 1.029 275 G CA 0.883 46.015 45.100 0.053 0.000 0.840 275 G HN 0.479 nan 8.290 nan 0.000 0.505 276 T N -2.912 111.686 114.554 0.073 0.000 2.910 276 T HA 0.822 5.159 4.350 -0.021 0.000 0.279 276 T C 0.309 175.070 174.700 0.102 0.000 0.989 276 T CA 0.034 62.183 62.100 0.083 0.000 0.968 276 T CB 2.223 71.139 68.868 0.081 0.000 1.135 276 T HN 1.606 nan 8.240 nan 0.000 0.562 277 A N 0.722 123.612 122.820 0.118 0.000 2.260 277 A HA 0.655 4.963 4.320 -0.021 0.000 0.314 277 A C -0.608 177.098 177.584 0.204 0.000 1.257 277 A CA -0.727 51.408 52.037 0.163 0.000 0.871 277 A CB 0.311 19.405 19.000 0.157 0.000 1.166 277 A HN 0.768 nan 8.150 nan 0.000 0.522 278 V N 4.277 124.314 119.914 0.205 0.000 2.409 278 V HA 0.621 4.729 4.120 -0.021 0.000 0.290 278 V C -0.793 175.404 176.094 0.172 0.000 1.017 278 V CA -0.285 62.089 62.300 0.123 0.000 0.841 278 V CB 0.196 32.087 31.823 0.114 0.000 1.003 278 V HN 0.857 nan 8.190 nan 0.000 0.426 279 F N 2.630 122.625 119.950 0.075 0.000 2.664 279 F HA 1.037 5.552 4.527 -0.020 0.000 0.317 279 F C -0.276 175.624 175.800 0.166 0.000 1.108 279 F CA -1.178 56.863 58.000 0.068 0.000 0.957 279 F CB 1.684 40.710 39.000 0.043 0.000 1.365 279 F HN 0.552 nan 8.300 nan 0.000 0.475 280 A N 0.686 123.699 122.820 0.322 0.000 2.479 280 A HA 0.816 5.123 4.320 -0.021 0.000 0.296 280 A C -1.885 175.946 177.584 0.413 0.000 1.121 280 A CA -0.956 51.252 52.037 0.286 0.000 0.743 280 A CB 1.823 20.959 19.000 0.226 0.000 1.323 280 A HN 0.846 nan 8.150 nan 0.000 0.415 281 V N 1.952 122.110 119.914 0.407 0.000 2.313 281 V HA 0.353 4.461 4.120 -0.021 0.000 0.278 281 V C 0.113 176.415 176.094 0.348 0.000 1.017 281 V CA -0.448 62.077 62.300 0.376 0.000 0.823 281 V CB 1.075 33.100 31.823 0.337 0.000 1.010 281 V HN 0.858 nan 8.190 nan 0.000 0.443 282 K N 5.839 126.381 120.400 0.237 0.000 2.156 282 K HA 0.753 5.061 4.320 -0.021 0.000 0.271 282 K C -1.069 175.685 176.600 0.257 0.000 0.995 282 K CA -0.375 55.928 56.287 0.025 0.000 0.890 282 K CB 1.185 33.573 32.500 -0.187 0.000 1.073 282 K HN 0.589 nan 8.250 nan 0.000 0.454 283 F N -0.677 119.310 119.950 0.062 0.000 2.713 283 F HA 0.454 4.969 4.527 -0.021 0.000 0.311 283 F C -1.057 174.958 175.800 0.359 0.000 1.141 283 F CA -1.451 56.711 58.000 0.270 0.000 0.939 283 F CB 0.846 39.934 39.000 0.147 0.000 1.325 283 F HN 0.273 nan 8.300 nan 0.000 0.453 284 R N 1.867 122.626 120.500 0.431 0.000 2.442 284 R HA 0.177 4.504 4.340 -0.021 0.000 0.291 284 R C -0.165 176.109 176.300 -0.044 0.000 1.069 284 R CA -0.668 55.495 56.100 0.105 0.000 1.022 284 R CB 0.839 31.175 30.300 0.059 0.000 0.976 284 R HN 0.645 nan 8.270 nan 0.000 0.443 285 K N 4.943 125.218 120.400 -0.209 0.000 2.436 285 K HA 0.052 4.360 4.320 -0.021 0.000 0.282 285 K C -2.148 174.410 176.600 -0.070 0.000 1.044 285 K CA -1.192 54.992 56.287 -0.171 0.000 1.028 285 K CB 0.444 32.831 32.500 -0.188 0.000 0.919 285 K HN 0.219 nan 8.250 nan 0.000 0.474 286 P HA 0.004 nan 4.420 nan 0.000 0.271 286 P C -1.082 176.194 177.300 -0.040 0.000 1.220 286 P CA -0.165 62.934 63.100 -0.002 0.000 0.768 286 P CB 0.558 32.270 31.700 0.021 0.000 0.848 287 D N 3.878 124.250 120.400 -0.047 0.000 2.489 287 D HA 0.168 4.796 4.640 -0.021 0.000 0.237 287 D C -0.060 176.213 176.300 -0.046 0.000 1.212 287 D CA 0.180 54.148 54.000 -0.053 0.000 1.058 287 D CB -0.896 39.870 40.800 -0.058 0.000 1.098 287 D HN 0.254 nan 8.370 nan 0.000 0.509 288 I N -0.951 119.596 120.570 -0.039 0.000 3.279 288 I HA 0.539 4.697 4.170 -0.021 0.000 0.315 288 I C -0.512 175.599 176.117 -0.011 0.000 1.187 288 I CA -1.460 59.820 61.300 -0.033 0.000 0.953 288 I CB 1.583 39.562 38.000 -0.034 0.000 1.279 288 I HN -0.090 nan 8.210 nan 0.000 0.465 289 V N -0.196 119.720 119.914 0.003 0.000 2.686 289 V HA 0.269 4.377 4.120 -0.021 0.000 0.295 289 V C 0.533 176.678 176.094 0.085 0.000 1.055 289 V CA 0.084 62.409 62.300 0.042 0.000 1.050 289 V CB 0.797 32.647 31.823 0.044 0.000 0.984 289 V HN 0.866 nan 8.190 nan 0.000 0.482 290 D N 2.200 122.690 120.400 0.149 0.000 2.191 290 D HA -0.197 4.430 4.640 -0.021 0.000 0.195 290 D C 1.463 177.944 176.300 0.301 0.000 1.003 290 D CA 2.148 56.332 54.000 0.308 0.000 0.867 290 D CB -0.134 40.846 40.800 0.301 0.000 0.926 290 D HN 0.828 nan 8.370 nan 0.000 0.450 291 D N -0.798 119.713 120.400 0.184 0.000 2.350 291 D HA -0.038 4.590 4.640 -0.021 0.000 0.216 291 D C 1.364 177.686 176.300 0.037 0.000 0.968 291 D CA 0.524 54.630 54.000 0.176 0.000 0.894 291 D CB 0.015 40.926 40.800 0.184 0.000 0.909 291 D HN 0.288 nan 8.370 nan 0.000 0.520 292 N N -0.547 118.167 118.700 0.024 0.000 2.460 292 N HA 0.004 4.732 4.740 -0.021 0.000 0.193 292 N C 1.666 177.137 175.510 -0.065 0.000 1.080 292 N CA -0.108 52.909 53.050 -0.054 0.000 0.869 292 N CB 0.506 38.969 38.487 -0.040 0.000 1.201 292 N HN 0.105 nan 8.380 nan 0.000 0.457 293 L N 0.875 122.079 121.223 -0.032 0.000 2.005 293 L HA -0.070 4.258 4.340 -0.021 0.000 0.207 293 L C 1.889 178.617 176.870 -0.236 0.000 1.072 293 L CA 1.717 56.477 54.840 -0.133 0.000 0.744 293 L CB -0.741 41.208 42.059 -0.183 0.000 0.895 293 L HN 0.032 nan 8.230 nan 0.000 0.433 294 Y N -0.127 120.110 120.300 -0.104 0.000 2.145 294 Y HA -0.103 4.435 4.550 -0.020 0.000 0.286 294 Y C -0.270 175.497 175.900 -0.222 0.000 1.145 294 Y CA 1.727 59.728 58.100 -0.165 0.000 1.148 294 Y CB -2.112 36.347 38.460 -0.002 0.000 0.981 294 Y HN 0.259 nan 8.280 nan 0.000 0.507 295 P HA -0.185 nan 4.420 nan 0.000 0.218 295 P C 1.061 178.268 177.300 -0.155 0.000 1.146 295 P CA 1.836 64.825 63.100 -0.185 0.000 0.813 295 P CB -0.029 31.404 31.700 -0.446 0.000 0.778 296 Q N -0.997 118.702 119.800 -0.168 0.000 2.033 296 Q HA -0.038 4.289 4.340 -0.021 0.000 0.196 296 Q C 2.198 178.089 176.000 -0.182 0.000 0.970 296 Q CA 1.004 56.718 55.803 -0.147 0.000 0.828 296 Q CB -0.671 27.993 28.738 -0.124 0.000 0.895 296 Q HN 0.257 nan 8.270 nan 0.000 0.440 297 L N 0.883 121.922 121.223 -0.307 0.000 2.081 297 L HA -0.257 4.071 4.340 -0.021 0.000 0.212 297 L C 2.193 178.792 176.870 -0.451 0.000 1.080 297 L CA 1.384 55.950 54.840 -0.456 0.000 0.754 297 L CB -0.475 41.040 42.059 -0.907 0.000 0.893 297 L HN 0.326 nan 8.230 nan 0.000 0.433 298 E N -0.227 119.738 120.200 -0.391 0.000 2.031 298 E HA -0.260 4.078 4.350 -0.021 0.000 0.193 298 E C 2.232 178.856 176.600 0.040 0.000 0.994 298 E CA 1.161 57.541 56.400 -0.033 0.000 0.800 298 E CB -0.131 29.621 29.700 0.087 0.000 0.752 298 E HN 0.335 nan 8.360 nan 0.000 0.447 299 R N 1.051 121.548 120.500 -0.004 0.000 2.112 299 R HA -0.244 4.084 4.340 -0.021 0.000 0.242 299 R C 2.272 178.614 176.300 0.069 0.000 1.137 299 R CA 1.800 57.919 56.100 0.031 0.000 0.944 299 R CB -0.419 29.877 30.300 -0.007 0.000 0.857 299 R HN 0.159 nan 8.270 nan 0.000 0.435 300 A N 0.329 123.166 122.820 0.028 0.000 1.859 300 A HA -0.241 4.067 4.320 -0.021 0.000 0.217 300 A C 2.347 180.053 177.584 0.204 0.000 1.198 300 A CA 2.207 54.284 52.037 0.066 0.000 0.629 300 A CB -1.299 17.685 19.000 -0.026 0.000 0.830 300 A HN 0.541 nan 8.150 nan 0.000 0.446 301 S N -1.228 114.609 115.700 0.228 0.000 2.380 301 S HA -0.246 4.212 4.470 -0.021 0.000 0.229 301 S C 2.219 177.074 174.600 0.424 0.000 1.043 301 S CA 1.856 60.279 58.200 0.370 0.000 1.038 301 S CB -0.373 63.032 63.200 0.341 0.000 0.872 301 S HN 0.585 nan 8.310 nan 0.000 0.456 302 R N 0.440 121.109 120.500 0.282 0.000 2.062 302 R HA -0.046 4.282 4.340 -0.021 0.000 0.231 302 R C 2.186 178.655 176.300 0.282 0.000 1.136 302 R CA 1.273 57.529 56.100 0.260 0.000 0.948 302 R CB -0.147 30.247 30.300 0.158 0.000 0.845 302 R HN 0.184 nan 8.270 nan 0.000 0.430 303 K N 0.633 121.175 120.400 0.236 0.000 2.113 303 K HA -0.164 4.144 4.320 -0.021 0.000 0.208 303 K C 2.044 178.719 176.600 0.125 0.000 1.047 303 K CA 1.370 57.790 56.287 0.222 0.000 0.928 303 K CB -0.376 32.309 32.500 0.308 0.000 0.716 303 K HN 0.362 nan 8.250 nan 0.000 0.446 304 I N -0.282 120.416 120.570 0.215 0.000 2.353 304 I HA -0.210 3.947 4.170 -0.021 0.000 0.248 304 I C 2.236 178.366 176.117 0.021 0.000 1.119 304 I CA 0.585 61.920 61.300 0.058 0.000 1.417 304 I CB -0.203 37.885 38.000 0.147 0.000 1.078 304 I HN -0.054 nan 8.210 nan 0.000 0.421 305 F N 2.157 122.179 119.950 0.121 0.000 2.102 305 F HA -0.232 4.283 4.527 -0.020 0.000 0.298 305 F C 2.400 178.204 175.800 0.006 0.000 1.105 305 F CA 1.846 59.921 58.000 0.126 0.000 1.239 305 F CB -0.156 38.973 39.000 0.215 0.000 0.991 305 F HN 0.021 nan 8.300 nan 0.000 0.474 306 E N -0.739 119.578 120.200 0.194 0.000 2.204 306 E HA -0.215 4.122 4.350 -0.021 0.000 0.194 306 E C 1.997 178.532 176.600 -0.108 0.000 0.989 306 E CA 1.225 57.662 56.400 0.062 0.000 0.824 306 E CB -0.469 29.307 29.700 0.127 0.000 0.756 306 E HN 0.551 nan 8.360 nan 0.000 0.477 307 F N 1.470 121.203 119.950 -0.363 0.000 2.146 307 F HA -0.106 4.409 4.527 -0.021 0.000 0.298 307 F C 1.754 177.361 175.800 -0.322 0.000 1.096 307 F CA 1.105 58.796 58.000 -0.514 0.000 1.275 307 F CB -0.222 38.111 39.000 -1.111 0.000 1.008 307 F HN -0.102 nan 8.300 nan 0.000 0.480 308 L N 0.705 121.578 121.223 -0.584 0.000 1.989 308 L HA -0.232 4.095 4.340 -0.021 0.000 0.211 308 L C 2.646 179.255 176.870 -0.436 0.000 1.071 308 L CA 2.260 56.769 54.840 -0.551 0.000 0.749 308 L CB -1.015 40.791 42.059 -0.422 0.000 0.890 308 L HN 0.356 nan 8.230 nan 0.000 0.431 309 E N 0.822 120.767 120.200 -0.425 0.000 2.152 309 E HA -0.249 4.089 4.350 -0.021 0.000 0.192 309 E C 2.063 178.517 176.600 -0.243 0.000 0.983 309 E CA 0.966 57.182 56.400 -0.307 0.000 0.818 309 E CB -0.340 29.208 29.700 -0.254 0.000 0.758 309 E HN 0.558 nan 8.360 nan 0.000 0.467 310 R N 0.935 121.291 120.500 -0.241 0.000 2.235 310 R HA -0.015 4.313 4.340 -0.021 0.000 0.213 310 R C 1.381 177.521 176.300 -0.268 0.000 1.059 310 R CA 1.201 57.188 56.100 -0.189 0.000 0.997 310 R CB 0.024 30.252 30.300 -0.120 0.000 0.884 310 R HN 0.015 nan 8.270 nan 0.000 0.462 311 E N 1.100 121.050 120.200 -0.416 0.000 2.465 311 E HA 0.050 4.388 4.350 -0.021 0.000 0.191 311 E C -0.613 175.614 176.600 -0.621 0.000 1.053 311 E CA 0.092 56.187 56.400 -0.508 0.000 0.869 311 E CB -0.178 29.089 29.700 -0.722 0.000 0.977 311 E HN 0.528 nan 8.360 nan 0.000 0.483 312 N N -1.357 117.084 118.700 -0.432 0.000 2.782 312 N HA -0.221 4.507 4.740 -0.021 0.000 0.251 312 N C -0.286 175.003 175.510 -0.367 0.000 1.101 312 N CA 0.460 53.293 53.050 -0.361 0.000 0.764 312 N CB -1.304 36.980 38.487 -0.338 0.000 1.122 312 N HN 0.115 nan 8.380 nan 0.000 0.561 313 F N 0.565 120.385 119.950 -0.217 0.000 2.773 313 F HA 0.322 4.837 4.527 -0.021 0.000 0.304 313 F C 1.050 176.763 175.800 -0.145 0.000 1.129 313 F CA 0.164 58.058 58.000 -0.176 0.000 1.378 313 F CB -0.103 38.757 39.000 -0.233 0.000 1.095 313 F HN 0.100 nan 8.300 nan 0.000 0.565 314 M N 0.315 119.903 119.600 -0.020 0.000 2.787 314 M HA -0.201 4.266 4.480 -0.021 0.000 0.176 314 M C -2.482 173.792 176.300 -0.043 0.000 1.139 314 M CA -0.237 55.040 55.300 -0.037 0.000 0.681 314 M CB -1.598 31.004 32.600 0.004 0.000 1.180 314 M HN -0.156 nan 8.290 nan 0.000 0.788 315 P HA 0.097 nan 4.420 nan 0.000 0.268 315 P C 0.330 177.660 177.300 0.049 0.000 1.204 315 P CA 0.204 63.182 63.100 -0.204 0.000 0.768 315 P CB 0.686 31.834 31.700 -0.920 0.000 0.842 316 L N 2.259 123.585 121.223 0.171 0.000 2.362 316 L HA 0.259 4.587 4.340 -0.021 0.000 0.204 316 L C 0.987 178.016 176.870 0.266 0.000 1.060 316 L CA 0.729 55.691 54.840 0.203 0.000 0.827 316 L CB 0.023 42.154 42.059 0.121 0.000 1.027 316 L HN 0.359 nan 8.230 nan 0.000 0.474 317 R N -0.799 119.872 120.500 0.286 0.000 2.629 317 R HA 0.343 4.670 4.340 -0.021 0.000 0.266 317 R C -0.998 175.412 176.300 0.182 0.000 1.051 317 R CA -0.313 55.906 56.100 0.198 0.000 0.895 317 R CB 2.248 32.573 30.300 0.041 0.000 1.246 317 R HN 0.041 nan 8.270 nan 0.000 0.459 318 S N 0.724 116.445 115.700 0.036 0.000 2.747 318 S HA 0.962 5.420 4.470 -0.021 0.000 0.300 318 S C -0.499 173.959 174.600 -0.236 0.000 1.121 318 S CA -0.342 57.801 58.200 -0.095 0.000 0.995 318 S CB 2.259 65.463 63.200 0.006 0.000 1.113 318 S HN 0.854 nan 8.310 nan 0.000 0.547 319 A N 0.388 123.001 122.820 -0.344 0.000 2.569 319 A HA 0.642 4.949 4.320 -0.021 0.000 0.292 319 A C -1.403 176.025 177.584 -0.260 0.000 1.032 319 A CA -0.888 50.927 52.037 -0.371 0.000 0.669 319 A CB 0.309 19.135 19.000 -0.290 0.000 1.290 319 A HN 1.772 nan 8.150 nan 0.000 0.422 320 F N -0.577 119.341 119.950 -0.053 0.000 2.626 320 F HA 0.941 5.456 4.527 -0.020 0.000 0.311 320 F C -0.685 175.155 175.800 0.066 0.000 1.088 320 F CA -1.011 56.996 58.000 0.012 0.000 0.949 320 F CB 1.706 40.731 39.000 0.042 0.000 1.322 320 F HN 0.660 nan 8.300 nan 0.000 0.461 321 K N 1.341 121.978 120.400 0.396 0.000 2.508 321 K HA 0.863 5.170 4.320 -0.021 0.000 0.260 321 K C -1.880 174.896 176.600 0.294 0.000 0.949 321 K CA -0.662 55.806 56.287 0.301 0.000 0.834 321 K CB 2.499 35.072 32.500 0.122 0.000 1.365 321 K HN 1.193 nan 8.250 nan 0.000 0.437 322 A N 1.139 124.095 122.820 0.228 0.000 2.386 322 A HA 0.843 5.150 4.320 -0.021 0.000 0.308 322 A C -1.097 176.579 177.584 0.153 0.000 1.128 322 A CA -0.505 51.605 52.037 0.122 0.000 0.789 322 A CB 1.520 20.520 19.000 0.000 0.000 1.325 322 A HN 0.627 nan 8.150 nan 0.000 0.437 323 S N -0.785 114.975 115.700 0.100 0.000 2.625 323 S HA 0.336 4.793 4.470 -0.021 0.000 0.271 323 S C 0.212 174.812 174.600 -0.000 0.000 1.161 323 S CA -0.611 57.647 58.200 0.095 0.000 0.820 323 S CB 1.485 64.806 63.200 0.201 0.000 1.137 323 S HN 0.679 nan 8.310 nan 0.000 0.470 324 E N 1.553 121.746 120.200 -0.011 0.000 2.153 324 E HA -0.181 4.157 4.350 -0.021 0.000 0.194 324 E C 1.689 178.195 176.600 -0.157 0.000 0.988 324 E CA 1.572 57.935 56.400 -0.061 0.000 0.811 324 E CB 0.017 29.691 29.700 -0.043 0.000 0.746 324 E HN 0.811 nan 8.360 nan 0.000 0.466 325 E N -0.899 119.181 120.200 -0.200 0.000 2.057 325 E HA 0.026 4.363 4.350 -0.021 0.000 0.190 325 E C 0.434 176.432 176.600 -1.004 0.000 0.969 325 E CA 0.546 56.626 56.400 -0.533 0.000 0.812 325 E CB 0.082 29.550 29.700 -0.386 0.000 0.777 325 E HN 0.036 nan 8.360 nan 0.000 0.455 326 F N -0.549 119.332 119.950 -0.115 0.000 2.950 326 F HA 0.532 5.047 4.527 -0.021 0.000 0.327 326 F C -0.830 174.727 175.800 -0.405 0.000 1.197 326 F CA -1.278 56.530 58.000 -0.321 0.000 0.954 326 F CB 1.611 40.325 39.000 -0.476 0.000 1.442 326 F HN -0.057 nan 8.300 nan 0.000 0.509 327 C N 0.571 119.527 119.300 -0.574 0.000 2.547 327 C HA 0.714 5.162 4.460 -0.021 0.000 0.313 327 C C -1.622 172.991 174.990 -0.628 0.000 1.191 327 C CA -1.001 57.659 59.018 -0.596 0.000 1.474 327 C CB 0.818 27.933 27.740 -1.041 0.000 2.081 327 C HN 0.531 nan 8.230 nan 0.000 0.476 328 Y N 2.697 122.976 120.300 -0.035 0.000 2.350 328 Y HA 0.645 5.182 4.550 -0.021 0.000 0.338 328 Y C -0.050 175.946 175.900 0.160 0.000 0.961 328 Y CA -0.959 57.192 58.100 0.085 0.000 1.100 328 Y CB 0.758 39.246 38.460 0.047 0.000 1.179 328 Y HN 0.391 nan 8.280 nan 0.000 0.454 329 L N 5.593 127.018 121.223 0.337 0.000 2.277 329 L HA 0.431 4.758 4.340 -0.021 0.000 0.284 329 L C -1.099 175.715 176.870 -0.093 0.000 1.028 329 L CA -0.660 54.282 54.840 0.170 0.000 0.835 329 L CB 0.527 42.781 42.059 0.326 0.000 1.215 329 L HN 0.455 nan 8.230 nan 0.000 0.425 330 L N 3.856 124.872 121.223 -0.344 0.000 2.379 330 L HA 0.604 4.932 4.340 -0.021 0.000 0.269 330 L C -0.438 175.853 176.870 -0.966 0.000 1.084 330 L CA 0.188 54.776 54.840 -0.419 0.000 0.802 330 L CB 0.825 42.754 42.059 -0.217 0.000 1.175 330 L HN 0.203 nan 8.230 nan 0.000 0.448 331 F N -0.804 118.930 119.950 -0.360 0.000 2.685 331 F HA 0.581 5.096 4.527 -0.021 0.000 0.315 331 F C -0.404 175.182 175.800 -0.358 0.000 1.126 331 F CA -0.796 56.975 58.000 -0.382 0.000 0.950 331 F CB 1.872 40.483 39.000 -0.647 0.000 1.360 331 F HN 0.414 nan 8.300 nan 0.000 0.469 332 E N 1.084 121.310 120.200 0.044 0.000 2.294 332 E HA 0.553 4.891 4.350 -0.021 0.000 0.272 332 E C -1.926 174.727 176.600 0.089 0.000 0.896 332 E CA -0.310 56.119 56.400 0.048 0.000 0.802 332 E CB 1.487 31.221 29.700 0.057 0.000 1.267 332 E HN 0.720 nan 8.360 nan 0.000 0.406 333 C N 2.816 122.175 119.300 0.099 0.000 2.486 333 C HA 0.316 4.764 4.460 -0.021 0.000 0.348 333 C C 1.253 176.295 174.990 0.087 0.000 1.203 333 C CA -0.453 58.618 59.018 0.088 0.000 1.911 333 C CB 1.680 29.479 27.740 0.098 0.000 2.340 333 C HN 0.860 nan 8.230 nan 0.000 0.511 334 Q N 0.319 120.166 119.800 0.078 0.000 2.408 334 Q HA 0.231 4.559 4.340 -0.021 0.000 0.205 334 Q C -0.339 175.712 176.000 0.085 0.000 0.919 334 Q CA 0.765 56.611 55.803 0.072 0.000 0.932 334 Q CB 0.280 29.051 28.738 0.055 0.000 1.058 334 Q HN 0.528 nan 8.270 nan 0.000 0.517 335 I N 0.997 121.640 120.570 0.121 0.000 2.390 335 I HA 0.157 4.315 4.170 -0.021 0.000 0.283 335 I C 0.505 176.712 176.117 0.150 0.000 1.016 335 I CA -0.135 61.260 61.300 0.158 0.000 1.151 335 I CB 1.386 39.530 38.000 0.240 0.000 1.293 335 I HN -0.009 nan 8.210 nan 0.000 0.458 336 K N 3.453 123.910 120.400 0.096 0.000 2.062 336 K HA -0.036 4.272 4.320 -0.021 0.000 0.205 336 K C 0.548 177.187 176.600 0.065 0.000 1.051 336 K CA 1.071 57.388 56.287 0.050 0.000 0.941 336 K CB 0.442 32.971 32.500 0.049 0.000 0.719 336 K HN 0.567 nan 8.250 nan 0.000 0.440 337 E N 0.680 120.951 120.200 0.119 0.000 2.274 337 E HA 0.289 4.627 4.350 -0.021 0.000 0.269 337 E C -1.653 175.044 176.600 0.161 0.000 0.891 337 E CA -0.433 56.057 56.400 0.150 0.000 0.784 337 E CB 1.430 31.185 29.700 0.091 0.000 1.225 337 E HN 0.071 nan 8.360 nan 0.000 0.412 338 I N 2.850 123.545 120.570 0.208 0.000 2.793 338 I HA 0.427 4.585 4.170 -0.021 0.000 0.313 338 I C 0.217 176.386 176.117 0.087 0.000 0.998 338 I CA -0.546 60.816 61.300 0.102 0.000 1.140 338 I CB 1.547 39.539 38.000 -0.013 0.000 1.327 338 I HN 0.767 nan 8.210 nan 0.000 0.491 339 S N 4.437 120.169 115.700 0.054 0.000 2.596 339 S HA 0.139 4.597 4.470 -0.021 0.000 0.260 339 S C 0.860 175.511 174.600 0.086 0.000 1.336 339 S CA -0.225 58.007 58.200 0.053 0.000 0.993 339 S CB 1.151 64.366 63.200 0.025 0.000 0.923 339 S HN 0.821 nan 8.310 nan 0.000 0.567 340 R N 0.090 120.639 120.500 0.082 0.000 2.080 340 R HA 0.118 4.446 4.340 -0.021 0.000 0.222 340 R C 0.678 177.077 176.300 0.164 0.000 1.107 340 R CA 0.911 57.082 56.100 0.118 0.000 0.980 340 R CB -0.495 29.863 30.300 0.097 0.000 0.879 340 R HN 0.758 nan 8.270 nan 0.000 0.439 341 V N -0.161 119.798 119.914 0.077 0.000 2.834 341 V HA 0.473 4.581 4.120 -0.021 0.000 0.301 341 V C -0.358 175.845 176.094 0.181 0.000 1.066 341 V CA -0.725 61.597 62.300 0.037 0.000 1.052 341 V CB 0.880 32.559 31.823 -0.240 0.000 1.021 341 V HN 0.249 nan 8.190 nan 0.000 0.480 342 F N 1.073 121.098 119.950 0.126 0.000 2.686 342 F HA 0.844 5.359 4.527 -0.020 0.000 0.311 342 F C -0.577 175.411 175.800 0.314 0.000 1.128 342 F CA -1.608 56.487 58.000 0.160 0.000 0.946 342 F CB 1.587 40.637 39.000 0.083 0.000 1.336 342 F HN 0.729 nan 8.300 nan 0.000 0.457 343 R N 1.756 122.510 120.500 0.424 0.000 2.407 343 R HA 0.686 5.014 4.340 -0.021 0.000 0.303 343 R C -0.974 175.576 176.300 0.418 0.000 0.981 343 R CA -0.918 55.389 56.100 0.345 0.000 0.905 343 R CB 2.049 32.559 30.300 0.351 0.000 1.099 343 R HN 0.920 nan 8.270 nan 0.000 0.459 344 R N 3.074 123.753 120.500 0.298 0.000 2.514 344 R HA 0.312 4.640 4.340 -0.021 0.000 0.301 344 R C -0.716 175.678 176.300 0.155 0.000 0.962 344 R CA -0.684 55.590 56.100 0.290 0.000 0.882 344 R CB 1.683 32.123 30.300 0.233 0.000 1.143 344 R HN 0.732 nan 8.270 nan 0.000 0.452 345 M N 4.021 123.555 119.600 -0.110 0.000 2.120 345 M HA 0.297 4.765 4.480 -0.021 0.000 0.354 345 M C -0.138 175.717 176.300 -0.742 0.000 1.287 345 M CA -0.007 54.850 55.300 -0.739 0.000 1.103 345 M CB 1.047 33.228 32.600 -0.699 0.000 1.623 345 M HN 0.881 nan 8.290 nan 0.000 0.471 346 G N 5.124 113.262 108.800 -1.103 0.000 2.583 346 G HA2 0.679 4.627 3.960 -0.021 0.000 0.280 346 G HA3 0.679 4.627 3.960 -0.021 0.000 0.280 346 G C -2.894 171.508 174.900 -0.831 0.000 1.376 346 G CA -1.052 43.169 45.100 -1.466 0.000 1.043 346 G HN 0.493 nan 8.290 nan 0.000 0.538 347 P HA 0.183 nan 4.420 nan 0.000 0.279 347 P C -0.821 176.397 177.300 -0.137 0.000 1.282 347 P CA -0.318 62.608 63.100 -0.290 0.000 0.788 347 P CB 0.937 32.521 31.700 -0.194 0.000 1.139 348 Q N -0.442 119.313 119.800 -0.076 0.000 2.299 348 Q HA 0.158 4.486 4.340 -0.021 0.000 0.246 348 Q C 1.205 177.269 176.000 0.108 0.000 0.935 348 Q CA -0.288 55.514 55.803 -0.001 0.000 0.887 348 Q CB 0.450 29.144 28.738 -0.073 0.000 1.223 348 Q HN 0.474 nan 8.270 nan 0.000 0.439 349 F N 1.633 121.625 119.950 0.070 0.000 2.147 349 F HA -0.261 4.253 4.527 -0.021 0.000 0.301 349 F C 1.435 177.312 175.800 0.128 0.000 1.084 349 F CA 1.583 59.683 58.000 0.167 0.000 1.268 349 F CB -0.279 38.746 39.000 0.042 0.000 1.009 349 F HN 0.536 nan 8.300 nan 0.000 0.486 350 E N 0.145 119.893 120.200 -0.754 0.000 2.118 350 E HA -0.248 4.090 4.350 -0.021 0.000 0.195 350 E C 0.490 176.969 176.600 -0.202 0.000 0.992 350 E CA 1.310 57.358 56.400 -0.587 0.000 0.804 350 E CB -0.878 28.458 29.700 -0.608 0.000 0.741 350 E HN 0.477 nan 8.360 nan 0.000 0.458 351 D N 1.893 122.218 120.400 -0.126 0.000 2.600 351 D HA -0.035 4.593 4.640 -0.021 0.000 0.226 351 D C 1.158 177.448 176.300 -0.017 0.000 1.119 351 D CA 0.017 53.978 54.000 -0.066 0.000 1.051 351 D CB -0.038 40.720 40.800 -0.070 0.000 1.106 351 D HN 0.210 nan 8.370 nan 0.000 0.491 352 E N 2.213 122.412 120.200 -0.003 0.000 2.108 352 E HA -0.352 3.986 4.350 -0.021 0.000 0.203 352 E C 1.735 178.330 176.600 -0.009 0.000 1.022 352 E CA 1.153 57.563 56.400 0.017 0.000 0.823 352 E CB 0.171 29.882 29.700 0.019 0.000 0.744 352 E HN 0.303 nan 8.360 nan 0.000 0.456 353 R N 0.627 121.115 120.500 -0.018 0.000 2.113 353 R HA -0.180 4.147 4.340 -0.021 0.000 0.231 353 R C 2.324 178.607 176.300 -0.028 0.000 1.129 353 R CA 2.414 58.500 56.100 -0.024 0.000 0.915 353 R CB -0.375 29.910 30.300 -0.025 0.000 0.837 353 R HN 0.266 nan 8.270 nan 0.000 0.430 354 N N -0.182 118.499 118.700 -0.032 0.000 2.104 354 N HA -0.168 4.560 4.740 -0.021 0.000 0.190 354 N C 1.844 177.338 175.510 -0.026 0.000 1.024 354 N CA 1.732 54.762 53.050 -0.034 0.000 0.853 354 N CB -0.289 38.165 38.487 -0.055 0.000 1.008 354 N HN 0.098 nan 8.380 nan 0.000 0.424 355 V N 1.798 121.687 119.914 -0.042 0.000 2.252 355 V HA -0.289 3.819 4.120 -0.021 0.000 0.249 355 V C 2.519 178.540 176.094 -0.121 0.000 1.056 355 V CA 1.821 64.061 62.300 -0.099 0.000 1.022 355 V CB -0.515 31.245 31.823 -0.104 0.000 0.641 355 V HN 0.308 nan 8.190 nan 0.000 0.445 356 K N 0.311 120.653 120.400 -0.096 0.000 2.059 356 K HA -0.261 4.047 4.320 -0.021 0.000 0.212 356 K C 2.119 178.668 176.600 -0.085 0.000 1.050 356 K CA 1.991 58.219 56.287 -0.098 0.000 0.927 356 K CB -0.255 32.210 32.500 -0.059 0.000 0.714 356 K HN 0.426 nan 8.250 nan 0.000 0.447 357 K N -0.824 119.551 120.400 -0.043 0.000 2.097 357 K HA -0.123 4.185 4.320 -0.021 0.000 0.205 357 K C 2.024 178.617 176.600 -0.012 0.000 1.050 357 K CA 1.263 57.533 56.287 -0.028 0.000 0.938 357 K CB -0.260 32.236 32.500 -0.006 0.000 0.718 357 K HN 0.146 nan 8.250 nan 0.000 0.442 358 F N 1.646 121.499 119.950 -0.161 0.000 2.269 358 F HA -0.095 4.420 4.527 -0.021 0.000 0.301 358 F C 1.424 177.101 175.800 -0.206 0.000 1.082 358 F CA 1.193 59.087 58.000 -0.176 0.000 1.360 358 F CB 0.049 38.923 39.000 -0.210 0.000 1.041 358 F HN -0.104 nan 8.300 nan 0.000 0.512 359 L N -0.432 120.618 121.223 -0.288 0.000 2.567 359 L HA 0.032 4.360 4.340 -0.021 0.000 0.225 359 L C 2.314 179.033 176.870 -0.251 0.000 1.119 359 L CA 0.766 55.382 54.840 -0.373 0.000 0.871 359 L CB -0.691 41.140 42.059 -0.380 0.000 1.036 359 L HN 0.195 nan 8.230 nan 0.000 0.459 360 S N -0.848 114.742 115.700 -0.184 0.000 2.453 360 S HA -0.023 4.435 4.470 -0.021 0.000 0.231 360 S C 1.234 175.754 174.600 -0.133 0.000 1.005 360 S CA 0.102 58.224 58.200 -0.129 0.000 0.949 360 S CB -0.136 63.011 63.200 -0.088 0.000 0.774 360 S HN 0.242 nan 8.310 nan 0.000 0.510 361 R N 4.291 124.684 120.500 -0.178 0.000 2.345 361 R HA 0.131 4.459 4.340 -0.021 0.000 0.331 361 R C -0.104 176.097 176.300 -0.163 0.000 1.067 361 R CA -0.078 55.924 56.100 -0.163 0.000 0.962 361 R CB -0.252 29.926 30.300 -0.203 0.000 0.987 361 R HN 0.685 nan 8.270 nan 0.000 0.451 362 N N 3.819 122.451 118.700 -0.113 0.000 2.454 362 N HA -0.000 4.728 4.740 -0.021 0.000 0.260 362 N C -0.592 174.861 175.510 -0.096 0.000 1.218 362 N CA 0.326 53.316 53.050 -0.100 0.000 0.904 362 N CB 1.072 39.514 38.487 -0.075 0.000 1.065 362 N HN 0.396 nan 8.380 nan 0.000 0.462 363 R N 0.940 121.385 120.500 -0.093 0.000 2.867 363 R HA 0.575 4.902 4.340 -0.021 0.000 0.268 363 R C 0.279 176.533 176.300 -0.076 0.000 1.014 363 R CA -0.882 55.178 56.100 -0.067 0.000 0.946 363 R CB 1.301 31.569 30.300 -0.055 0.000 1.208 363 R HN 0.612 nan 8.270 nan 0.000 0.477 364 A N 0.561 123.314 122.820 -0.112 0.000 2.167 364 A HA 0.093 4.401 4.320 -0.021 0.000 0.214 364 A C 0.767 178.063 177.584 -0.481 0.000 1.151 364 A CA 0.941 52.789 52.037 -0.316 0.000 0.735 364 A CB -0.179 18.555 19.000 -0.443 0.000 0.802 364 A HN 0.614 nan 8.150 nan 0.000 0.467 365 F N -1.406 118.589 119.950 0.076 0.000 2.706 365 F HA 0.341 4.856 4.527 -0.020 0.000 0.313 365 F C 0.665 176.584 175.800 0.199 0.000 1.096 365 F CA -0.105 57.986 58.000 0.153 0.000 1.219 365 F CB 0.563 39.712 39.000 0.248 0.000 1.051 365 F HN 0.163 nan 8.300 nan 0.000 0.568 366 R N 2.194 122.845 120.500 0.251 0.000 1.827 366 R HA -0.111 4.216 4.340 -0.021 0.000 0.385 366 R C -2.996 173.487 176.300 0.305 0.000 1.215 366 R CA -0.344 55.886 56.100 0.216 0.000 0.985 366 R CB -0.953 29.476 30.300 0.215 0.000 2.989 366 R HN 0.032 nan 8.270 nan 0.000 0.489 367 P HA 0.128 nan 4.420 nan 0.000 0.270 367 P C -0.409 177.161 177.300 0.450 0.000 1.223 367 P CA 0.130 63.358 63.100 0.212 0.000 0.785 367 P CB 0.307 32.060 31.700 0.089 0.000 0.923 368 F N -0.755 119.398 119.950 0.338 0.000 2.664 368 F HA 0.717 5.231 4.527 -0.021 0.000 0.329 368 F C -0.519 175.303 175.800 0.038 0.000 1.090 368 F CA -1.692 56.426 58.000 0.197 0.000 0.978 368 F CB 0.638 39.662 39.000 0.039 0.000 1.378 368 F HN 0.047 nan 8.300 nan 0.000 0.495 369 I N 0.843 121.345 120.570 -0.112 0.000 2.525 369 I HA 0.498 4.656 4.170 -0.021 0.000 0.301 369 I C -0.888 175.258 176.117 0.048 0.000 0.992 369 I CA -0.540 60.556 61.300 -0.340 0.000 1.162 369 I CB 1.943 39.528 38.000 -0.693 0.000 1.332 369 I HN 0.821 nan 8.210 nan 0.000 0.458 370 E N 5.765 126.020 120.200 0.091 0.000 2.397 370 E HA 0.170 4.508 4.350 -0.021 0.000 0.293 370 E C -0.941 175.752 176.600 0.154 0.000 0.930 370 E CA -0.545 55.920 56.400 0.108 0.000 0.793 370 E CB 0.925 30.666 29.700 0.069 0.000 1.259 370 E HN 0.666 nan 8.360 nan 0.000 0.406 371 N N 2.956 121.694 118.700 0.065 0.000 2.721 371 N HA -0.265 4.463 4.740 -0.021 0.000 0.249 371 N C 0.653 176.221 175.510 0.097 0.000 1.072 371 N CA 1.809 54.907 53.050 0.080 0.000 0.710 371 N CB -1.105 37.453 38.487 0.119 0.000 0.993 371 N HN 1.055 nan 8.380 nan 0.000 0.547 372 G N -0.602 108.224 108.800 0.044 0.000 2.241 372 G HA2 -0.353 3.595 3.960 -0.021 0.000 0.244 372 G HA3 -0.353 3.595 3.960 -0.021 0.000 0.244 372 G C 0.041 175.036 174.900 0.158 0.000 0.998 372 G CA 0.717 45.898 45.100 0.135 0.000 0.621 372 G HN 0.818 nan 8.290 nan 0.000 0.519 373 R N -0.945 119.587 120.500 0.052 0.000 2.854 373 R HA 0.663 4.991 4.340 -0.021 0.000 0.271 373 R C -0.613 175.573 176.300 -0.190 0.000 0.996 373 R CA -1.218 54.840 56.100 -0.071 0.000 0.961 373 R CB 1.118 31.308 30.300 -0.183 0.000 1.182 373 R HN 0.127 nan 8.270 nan 0.000 0.479 374 W N 0.655 121.800 121.300 -0.258 0.000 2.251 374 W HA 0.329 4.977 4.660 -0.021 0.000 0.329 374 W C -0.623 175.532 176.519 -0.606 0.000 1.234 374 W CA 0.176 57.376 57.345 -0.243 0.000 1.228 374 W CB 0.748 30.141 29.460 -0.111 0.000 1.135 374 W HN 0.457 nan 8.180 nan 0.000 0.576 375 W N 0.945 122.139 121.300 -0.178 0.000 3.029 375 W HA 0.722 5.370 4.660 -0.021 0.000 0.339 375 W C -0.489 175.842 176.519 -0.312 0.000 1.198 375 W CA -1.068 56.028 57.345 -0.414 0.000 1.148 375 W CB 1.058 29.938 29.460 -0.966 0.000 1.451 375 W HN 0.428 nan 8.180 nan 0.000 0.564 376 A N 0.824 123.687 122.820 0.071 0.000 2.566 376 A HA 0.895 5.202 4.320 -0.021 0.000 0.292 376 A C -2.138 175.390 177.584 -0.093 0.000 1.112 376 A CA -0.813 51.207 52.037 -0.029 0.000 0.707 376 A CB 1.027 20.032 19.000 0.008 0.000 1.302 376 A HN 0.521 nan 8.150 nan 0.000 0.409 377 F N 0.623 120.632 119.950 0.099 0.000 2.426 377 F HA 0.557 5.071 4.527 -0.021 0.000 0.348 377 F C 0.489 176.193 175.800 -0.159 0.000 1.124 377 F CA -0.260 57.726 58.000 -0.023 0.000 1.008 377 F CB 1.976 40.994 39.000 0.030 0.000 1.139 377 F HN 0.676 nan 8.300 nan 0.000 0.452 378 E N 2.161 122.139 120.200 -0.369 0.000 2.281 378 E HA 0.578 4.916 4.350 -0.021 0.000 0.257 378 E C -0.906 175.506 176.600 -0.313 0.000 0.971 378 E CA -0.696 55.423 56.400 -0.467 0.000 0.839 378 E CB 1.214 30.416 29.700 -0.829 0.000 1.238 378 E HN 0.284 nan 8.360 nan 0.000 0.412 379 M N 1.183 120.796 119.600 0.022 0.000 2.383 379 M HA 0.457 4.925 4.480 -0.021 0.000 0.325 379 M C -0.323 176.163 176.300 0.309 0.000 1.092 379 M CA -0.433 54.977 55.300 0.185 0.000 0.961 379 M CB 1.414 34.093 32.600 0.132 0.000 1.672 379 M HN 0.364 nan 8.290 nan 0.000 0.438 380 R N 1.125 121.791 120.500 0.277 0.000 2.582 380 R HA 0.268 4.596 4.340 -0.021 0.000 0.271 380 R C 0.994 177.251 176.300 -0.072 0.000 1.078 380 R CA -0.570 55.564 56.100 0.055 0.000 1.127 380 R CB 1.274 31.563 30.300 -0.019 0.000 1.038 380 R HN 0.470 nan 8.270 nan 0.000 0.500 381 K N 1.235 121.439 120.400 -0.326 0.000 2.305 381 K HA 0.054 4.362 4.320 -0.021 0.000 0.199 381 K C 0.079 176.595 176.600 -0.141 0.000 1.047 381 K CA 0.895 57.029 56.287 -0.256 0.000 0.976 381 K CB 0.208 32.515 32.500 -0.321 0.000 0.765 381 K HN 0.354 nan 8.250 nan 0.000 0.474 382 F N -1.999 118.034 119.950 0.138 0.000 2.626 382 F HA 0.353 4.867 4.527 -0.021 0.000 0.311 382 F C 0.575 176.486 175.800 0.185 0.000 1.088 382 F CA -1.325 56.767 58.000 0.153 0.000 0.949 382 F CB 0.857 39.968 39.000 0.185 0.000 1.322 382 F HN -0.186 nan 8.300 nan 0.000 0.461 383 T N -3.134 111.702 114.554 0.471 0.000 3.087 383 T HA 0.330 4.667 4.350 -0.021 0.000 0.283 383 T C 0.137 175.083 174.700 0.409 0.000 0.956 383 T CA 0.611 62.947 62.100 0.392 0.000 0.894 383 T CB -0.516 68.483 68.868 0.219 0.000 1.160 383 T HN 1.063 nan 8.240 nan 0.000 0.532 384 T N -1.075 113.620 114.554 0.236 0.000 2.916 384 T HA 0.643 4.981 4.350 -0.021 0.000 0.292 384 T C -2.458 171.738 174.700 -0.840 0.000 1.064 384 T CA -1.842 60.181 62.100 -0.128 0.000 1.011 384 T CB 2.075 70.860 68.868 -0.138 0.000 1.152 384 T HN -0.296 nan 8.240 nan 0.000 0.510 385 P HA -0.018 nan 4.420 nan 0.000 0.213 385 P C 1.209 177.874 177.300 -1.058 0.000 1.170 385 P CA 1.125 63.307 63.100 -1.531 0.000 0.893 385 P CB 0.034 31.244 31.700 -0.815 0.000 0.784 386 E N 0.024 119.584 120.200 -1.066 0.000 2.086 386 E HA -0.254 4.083 4.350 -0.021 0.000 0.200 386 E C 2.092 178.406 176.600 -0.475 0.000 1.012 386 E CA 1.530 57.373 56.400 -0.928 0.000 0.812 386 E CB -0.801 28.479 29.700 -0.701 0.000 0.743 386 E HN 0.403 nan 8.360 nan 0.000 0.453 387 E N -0.037 119.960 120.200 -0.338 0.000 2.097 387 E HA -0.208 4.129 4.350 -0.021 0.000 0.196 387 E C 2.143 178.644 176.600 -0.165 0.000 1.000 387 E CA 1.449 57.768 56.400 -0.135 0.000 0.804 387 E CB -0.334 29.367 29.700 0.002 0.000 0.740 387 E HN 0.333 nan 8.360 nan 0.000 0.454 388 G N -0.026 108.498 108.800 -0.460 0.000 2.394 388 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.215 388 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.215 388 G C 1.635 176.372 174.900 -0.272 0.000 1.165 388 G CA 0.757 45.369 45.100 -0.813 0.000 0.784 388 G HN 0.239 nan 8.290 nan 0.000 0.535 389 V N 0.919 120.721 119.914 -0.188 0.000 2.594 389 V HA -0.116 3.992 4.120 -0.021 0.000 0.253 389 V C 2.713 178.747 176.094 -0.100 0.000 1.069 389 V CA 1.796 64.025 62.300 -0.117 0.000 1.082 389 V CB -0.423 31.336 31.823 -0.106 0.000 0.680 389 V HN 0.386 nan 8.190 nan 0.000 0.469 390 R N -0.272 120.204 120.500 -0.039 0.000 2.189 390 R HA -0.100 4.228 4.340 -0.021 0.000 0.218 390 R C 2.407 178.780 176.300 0.122 0.000 1.074 390 R CA 1.462 57.647 56.100 0.143 0.000 0.991 390 R CB -0.103 30.260 30.300 0.106 0.000 0.883 390 R HN 0.504 nan 8.270 nan 0.000 0.457 391 S N -0.401 115.318 115.700 0.031 0.000 2.356 391 S HA -0.136 4.322 4.470 -0.021 0.000 0.219 391 S C 1.754 176.329 174.600 -0.041 0.000 1.036 391 S CA 0.500 58.749 58.200 0.082 0.000 0.965 391 S CB -0.460 62.893 63.200 0.255 0.000 0.864 391 S HN 0.507 nan 8.310 nan 0.000 0.471 392 Y N 2.506 122.518 120.300 -0.481 0.000 2.128 392 Y HA -0.084 4.453 4.550 -0.021 0.000 0.284 392 Y C 2.390 178.091 175.900 -0.333 0.000 1.154 392 Y CA 1.448 59.106 58.100 -0.737 0.000 1.149 392 Y CB -1.081 36.471 38.460 -1.513 0.000 0.976 392 Y HN 0.324 nan 8.280 nan 0.000 0.505 393 A N -0.601 121.993 122.820 -0.377 0.000 1.835 393 A HA -0.205 4.102 4.320 -0.021 0.000 0.215 393 A C 2.455 179.974 177.584 -0.108 0.000 1.199 393 A CA 2.219 54.000 52.037 -0.427 0.000 0.615 393 A CB -1.427 17.088 19.000 -0.809 0.000 0.838 393 A HN 0.472 nan 8.150 nan 0.000 0.444 394 S N -0.659 115.119 115.700 0.131 0.000 2.423 394 S HA -0.174 4.283 4.470 -0.021 0.000 0.238 394 S C 1.871 176.628 174.600 0.262 0.000 1.028 394 S CA 2.078 60.447 58.200 0.280 0.000 1.000 394 S CB -0.477 62.865 63.200 0.237 0.000 0.797 394 S HN 0.926 nan 8.310 nan 0.000 0.487 395 T N -3.156 111.493 114.554 0.159 0.000 2.971 395 T HA 0.204 4.542 4.350 -0.021 0.000 0.252 395 T C 0.766 175.395 174.700 -0.118 0.000 1.022 395 T CA 0.004 62.178 62.100 0.124 0.000 0.980 395 T CB -0.105 68.856 68.868 0.155 0.000 1.044 395 T HN 0.357 nan 8.240 nan 0.000 0.501 396 H N 0.517 119.332 119.070 -0.426 0.000 2.528 396 H HA 0.327 4.871 4.556 -0.021 0.000 0.282 396 H C 1.522 176.485 175.328 -0.609 0.000 1.097 396 H CA -1.130 54.545 56.048 -0.621 0.000 1.121 396 H CB -0.272 28.921 29.762 -0.949 0.000 1.590 396 H HN 0.482 nan 8.280 nan 0.000 0.553 397 W N -0.013 121.153 121.300 -0.225 0.000 2.308 397 W HA -0.277 4.371 4.660 -0.021 0.000 0.301 397 W C 1.466 177.896 176.519 -0.148 0.000 1.220 397 W CA 1.216 58.432 57.345 -0.213 0.000 1.240 397 W CB -1.011 28.355 29.460 -0.156 0.000 1.142 397 W HN 0.371 nan 8.180 nan 0.000 0.521 398 H N 0.937 119.179 119.070 -1.381 0.000 2.457 398 H HA -0.133 4.411 4.556 -0.021 0.000 0.297 398 H C 1.375 176.431 175.328 -0.452 0.000 1.092 398 H CA 2.176 57.563 56.048 -1.101 0.000 1.309 398 H CB -0.318 28.620 29.762 -1.373 0.000 1.382 398 H HN 0.115 nan 8.280 nan 0.000 0.535 399 T N 0.326 114.731 114.554 -0.248 0.000 3.188 399 T HA 0.175 4.513 4.350 -0.021 0.000 0.250 399 T C 1.259 175.913 174.700 -0.077 0.000 1.077 399 T CA -0.268 61.777 62.100 -0.093 0.000 0.967 399 T CB -0.305 68.554 68.868 -0.015 0.000 1.006 399 T HN 0.254 nan 8.240 nan 0.000 0.552 400 L N 1.267 122.416 121.223 -0.123 0.000 2.928 400 L HA 0.467 4.795 4.340 -0.021 0.000 0.246 400 L C 0.878 177.686 176.870 -0.103 0.000 1.239 400 L CA -0.500 54.288 54.840 -0.087 0.000 1.035 400 L CB -0.262 41.725 42.059 -0.120 0.000 1.360 400 L HN 0.326 nan 8.230 nan 0.000 0.529 401 G N 0.229 108.960 108.800 -0.116 0.000 3.055 401 G HA2 -0.169 3.778 3.960 -0.021 0.000 0.686 401 G HA3 -0.169 3.778 3.960 -0.021 0.000 0.686 401 G C 0.369 175.194 174.900 -0.125 0.000 1.087 401 G CA -0.707 44.326 45.100 -0.112 0.000 0.779 401 G HN -0.024 nan 8.290 nan 0.000 0.599 402 K N 0.910 121.233 120.400 -0.128 0.000 2.015 402 K HA -0.180 4.128 4.320 -0.021 0.000 0.220 402 K C 2.347 178.914 176.600 -0.056 0.000 1.055 402 K CA 2.324 58.544 56.287 -0.112 0.000 0.951 402 K CB -0.345 32.111 32.500 -0.073 0.000 0.725 402 K HN 0.640 nan 8.250 nan 0.000 0.449 403 N N -0.009 118.664 118.700 -0.046 0.000 2.132 403 N HA -0.104 4.624 4.740 -0.021 0.000 0.187 403 N C 2.081 177.591 175.510 -0.001 0.000 1.038 403 N CA 1.181 54.219 53.050 -0.019 0.000 0.846 403 N CB -0.650 37.824 38.487 -0.022 0.000 1.012 403 N HN -0.063 nan 8.380 nan 0.000 0.429 404 V N 1.682 121.588 119.914 -0.015 0.000 2.250 404 V HA -0.234 3.874 4.120 -0.021 0.000 0.250 404 V C 2.538 178.565 176.094 -0.111 0.000 1.060 404 V CA 2.262 64.550 62.300 -0.019 0.000 1.030 404 V CB -1.404 30.372 31.823 -0.077 0.000 0.643 404 V HN 0.413 nan 8.190 nan 0.000 0.445 405 G N -1.129 107.625 108.800 -0.077 0.000 2.450 405 G HA2 -0.257 3.691 3.960 -0.021 0.000 0.220 405 G HA3 -0.257 3.691 3.960 -0.021 0.000 0.220 405 G C 1.475 176.467 174.900 0.154 0.000 1.130 405 G CA 0.962 46.078 45.100 0.027 0.000 0.760 405 G HN 0.596 nan 8.290 nan 0.000 0.557 406 E N -0.032 120.215 120.200 0.078 0.000 2.152 406 E HA -0.057 4.281 4.350 -0.021 0.000 0.192 406 E C 2.644 179.205 176.600 -0.066 0.000 0.983 406 E CA 0.931 57.326 56.400 -0.009 0.000 0.818 406 E CB -0.038 29.664 29.700 0.004 0.000 0.758 406 E HN 0.431 nan 8.360 nan 0.000 0.467 407 S N 0.151 115.861 115.700 0.017 0.000 2.414 407 S HA -0.027 4.430 4.470 -0.021 0.000 0.227 407 S C 1.902 176.575 174.600 0.121 0.000 1.022 407 S CA 0.378 58.642 58.200 0.105 0.000 0.958 407 S CB -0.043 63.303 63.200 0.243 0.000 0.797 407 S HN 0.163 nan 8.310 nan 0.000 0.493 408 I N 1.514 122.072 120.570 -0.019 0.000 2.202 408 I HA -0.121 4.037 4.170 -0.021 0.000 0.242 408 I C 2.846 178.976 176.117 0.021 0.000 1.091 408 I CA 1.184 62.452 61.300 -0.054 0.000 1.368 408 I CB -0.487 37.309 38.000 -0.340 0.000 1.058 408 I HN 0.340 nan 8.210 nan 0.000 0.410 409 R N 1.941 122.329 120.500 -0.187 0.000 2.112 409 R HA -0.265 4.063 4.340 -0.021 0.000 0.242 409 R C 2.128 178.248 176.300 -0.301 0.000 1.137 409 R CA 2.612 58.374 56.100 -0.563 0.000 0.944 409 R CB -0.439 28.978 30.300 -1.471 0.000 0.857 409 R HN 0.593 nan 8.270 nan 0.000 0.435 410 E N -1.549 118.535 120.200 -0.194 0.000 2.204 410 E HA -0.171 4.167 4.350 -0.021 0.000 0.194 410 E C -0.048 176.604 176.600 0.087 0.000 0.989 410 E CA 0.725 57.083 56.400 -0.069 0.000 0.824 410 E CB -0.095 29.580 29.700 -0.041 0.000 0.756 410 E HN 0.467 nan 8.360 nan 0.000 0.477 411 Y N -0.095 120.216 120.300 0.017 0.000 2.465 411 Y HA 0.400 4.938 4.550 -0.021 0.000 0.323 411 Y C -1.999 174.029 175.900 0.213 0.000 1.191 411 Y CA -1.670 56.455 58.100 0.042 0.000 1.082 411 Y CB 1.168 39.649 38.460 0.034 0.000 1.334 411 Y HN 0.069 nan 8.280 nan 0.000 0.449 412 F N 3.458 122.703 119.950 -1.176 0.000 2.746 412 F HA 0.686 5.200 4.527 -0.020 0.000 0.311 412 F C -2.233 173.145 175.800 -0.703 0.000 1.135 412 F CA -0.608 56.870 58.000 -0.871 0.000 0.954 412 F CB 1.200 40.031 39.000 -0.282 0.000 1.276 412 F HN 0.624 nan 8.300 nan 0.000 0.440 413 E N 3.010 123.081 120.200 -0.214 0.000 2.390 413 E HA 0.676 5.014 4.350 -0.021 0.000 0.277 413 E C -1.902 174.796 176.600 0.163 0.000 0.939 413 E CA -1.097 55.212 56.400 -0.152 0.000 0.769 413 E CB 2.904 32.502 29.700 -0.170 0.000 1.251 413 E HN 0.750 nan 8.360 nan 0.000 0.450 414 I N 2.736 123.391 120.570 0.141 0.000 2.331 414 I HA 0.302 4.460 4.170 -0.021 0.000 0.292 414 I C -0.181 176.002 176.117 0.109 0.000 0.998 414 I CA -1.005 60.404 61.300 0.182 0.000 1.267 414 I CB 0.680 38.756 38.000 0.126 0.000 1.386 414 I HN 0.451 nan 8.210 nan 0.000 0.476 415 I N 4.232 124.892 120.570 0.150 0.000 3.076 415 I HA 0.658 4.816 4.170 -0.021 0.000 0.313 415 I C 0.355 176.524 176.117 0.088 0.000 1.053 415 I CA -0.514 60.837 61.300 0.086 0.000 1.048 415 I CB 1.566 39.613 38.000 0.078 0.000 1.264 415 I HN 0.755 nan 8.210 nan 0.000 0.498 416 S N 0.083 115.780 115.700 -0.005 0.000 2.710 416 S HA 0.554 5.012 4.470 -0.021 0.000 0.274 416 S C -0.365 174.152 174.600 -0.140 0.000 1.029 416 S CA 0.244 58.415 58.200 -0.048 0.000 0.864 416 S CB 0.539 63.760 63.200 0.035 0.000 1.103 416 S HN 2.126 nan 8.310 nan 0.000 0.460 417 G N 2.356 111.038 108.800 -0.195 0.000 2.539 417 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.256 417 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.256 417 G C 0.528 175.242 174.900 -0.311 0.000 1.233 417 G CA 0.718 45.733 45.100 -0.142 0.000 0.936 417 G HN 1.117 nan 8.290 nan 0.000 0.571 418 E N 0.512 120.699 120.200 -0.021 0.000 2.031 418 E HA -0.172 4.166 4.350 -0.021 0.000 0.193 418 E C 2.322 178.898 176.600 -0.040 0.000 0.994 418 E CA 1.522 57.979 56.400 0.096 0.000 0.800 418 E CB -0.488 29.287 29.700 0.125 0.000 0.752 418 E HN 0.670 nan 8.360 nan 0.000 0.447 419 K N 0.710 121.081 120.400 -0.047 0.000 2.304 419 K HA -0.215 4.093 4.320 -0.021 0.000 0.204 419 K C 2.071 178.617 176.600 -0.090 0.000 1.044 419 K CA 0.975 57.236 56.287 -0.043 0.000 0.932 419 K CB -0.083 32.396 32.500 -0.034 0.000 0.735 419 K HN 0.022 nan 8.250 nan 0.000 0.468 420 L N 0.118 121.198 121.223 -0.239 0.000 2.127 420 L HA 0.055 4.382 4.340 -0.021 0.000 0.203 420 L C 1.237 177.936 176.870 -0.285 0.000 1.080 420 L CA 1.395 56.048 54.840 -0.311 0.000 0.768 420 L CB -0.271 41.502 42.059 -0.477 0.000 0.924 420 L HN 0.128 nan 8.230 nan 0.000 0.444 421 F N -0.645 119.314 119.950 0.015 0.000 2.795 421 F HA 0.049 4.564 4.527 -0.021 0.000 0.303 421 F C 1.788 177.583 175.800 -0.008 0.000 1.186 421 F CA 0.140 58.138 58.000 -0.003 0.000 1.415 421 F CB -0.356 38.645 39.000 0.001 0.000 1.106 421 F HN 0.041 nan 8.300 nan 0.000 0.558 422 K N -0.683 119.771 120.400 0.090 0.000 2.399 422 K HA 0.062 4.369 4.320 -0.021 0.000 0.196 422 K C 0.749 177.365 176.600 0.028 0.000 1.103 422 K CA -0.045 56.280 56.287 0.064 0.000 0.986 422 K CB 0.416 32.947 32.500 0.052 0.000 0.952 422 K HN -0.023 nan 8.250 nan 0.000 0.541 423 E N 1.187 121.387 120.200 -0.000 0.000 2.409 423 E HA 0.033 4.370 4.350 -0.021 0.000 0.257 423 E C -2.277 174.252 176.600 -0.118 0.000 1.150 423 E CA -1.788 54.592 56.400 -0.034 0.000 0.942 423 E CB 0.045 29.726 29.700 -0.031 0.000 0.979 423 E HN -0.112 nan 8.360 nan 0.000 0.447 424 P HA 0.016 nan 4.420 nan 0.000 0.228 424 P C 0.256 177.359 177.300 -0.329 0.000 1.748 424 P CA 0.320 63.304 63.100 -0.193 0.000 0.909 424 P CB -0.199 31.440 31.700 -0.102 0.000 1.882 425 V N -3.881 115.864 119.914 -0.280 0.000 3.440 425 V HA 0.067 4.174 4.120 -0.021 0.000 0.301 425 V C 1.757 177.790 176.094 -0.101 0.000 1.555 425 V CA 0.534 62.684 62.300 -0.250 0.000 1.095 425 V CB -0.437 31.163 31.823 -0.371 0.000 0.936 425 V HN 0.214 nan 8.190 nan 0.000 0.452 426 T N -0.473 114.054 114.554 -0.044 0.000 2.803 426 T HA -0.129 4.209 4.350 -0.021 0.000 0.269 426 T C 1.922 176.617 174.700 -0.009 0.000 1.052 426 T CA 2.496 64.607 62.100 0.017 0.000 1.136 426 T CB -0.328 68.558 68.868 0.031 0.000 0.864 426 T HN 1.082 nan 8.240 nan 0.000 0.467 427 A N 1.690 124.492 122.820 -0.031 0.000 1.858 427 A HA -0.033 4.274 4.320 -0.021 0.000 0.216 427 A C 2.290 179.849 177.584 -0.042 0.000 1.190 427 A CA 1.846 53.864 52.037 -0.033 0.000 0.617 427 A CB -0.851 18.130 19.000 -0.032 0.000 0.827 427 A HN 0.560 nan 8.150 nan 0.000 0.443 428 E N 0.255 120.421 120.200 -0.057 0.000 2.058 428 E HA -0.137 4.201 4.350 -0.021 0.000 0.194 428 E C 1.907 178.466 176.600 -0.068 0.000 0.997 428 E CA 1.080 57.435 56.400 -0.075 0.000 0.801 428 E CB -0.468 29.176 29.700 -0.094 0.000 0.746 428 E HN 0.603 nan 8.360 nan 0.000 0.450 429 L N -0.126 121.069 121.223 -0.046 0.000 2.081 429 L HA -0.282 4.045 4.340 -0.021 0.000 0.212 429 L C 2.301 179.163 176.870 -0.013 0.000 1.080 429 L CA 0.960 55.789 54.840 -0.018 0.000 0.754 429 L CB -0.408 41.675 42.059 0.040 0.000 0.893 429 L HN 0.307 nan 8.230 nan 0.000 0.433 430 C N -0.586 118.704 119.300 -0.018 0.000 2.457 430 C HA -0.119 4.328 4.460 -0.021 0.000 0.278 430 C C 2.767 177.737 174.990 -0.033 0.000 1.309 430 C CA 0.870 59.874 59.018 -0.023 0.000 1.735 430 C CB -0.410 27.315 27.740 -0.025 0.000 1.992 430 C HN 0.547 nan 8.230 nan 0.000 0.493 431 E N 0.954 121.127 120.200 -0.045 0.000 2.046 431 E HA -0.179 4.159 4.350 -0.021 0.000 0.190 431 E C 2.116 178.681 176.600 -0.059 0.000 0.982 431 E CA 1.310 57.677 56.400 -0.056 0.000 0.800 431 E CB -0.551 29.108 29.700 -0.069 0.000 0.756 431 E HN 0.568 nan 8.360 nan 0.000 0.449 432 M N -0.609 118.951 119.600 -0.066 0.000 2.149 432 M HA -0.105 4.363 4.480 -0.021 0.000 0.261 432 M C 1.500 177.780 176.300 -0.034 0.000 1.064 432 M CA 1.515 56.776 55.300 -0.065 0.000 1.102 432 M CB 0.041 32.593 32.600 -0.079 0.000 1.369 432 M HN 0.200 nan 8.290 nan 0.000 0.408 433 M N -1.012 118.575 119.600 -0.022 0.000 2.428 433 M HA 0.188 4.656 4.480 -0.021 0.000 0.239 433 M C 1.071 177.363 176.300 -0.012 0.000 1.121 433 M CA 0.575 55.871 55.300 -0.007 0.000 1.019 433 M CB 0.343 32.946 32.600 0.004 0.000 1.485 433 M HN 0.566 nan 8.290 nan 0.000 0.484 434 G N 1.189 109.975 108.800 -0.023 0.000 2.166 434 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.260 434 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.260 434 G C 0.154 175.041 174.900 -0.023 0.000 0.986 434 G CA 0.074 45.159 45.100 -0.025 0.000 0.683 434 G HN 0.358 nan 8.290 nan 0.000 0.527 435 V N 0.993 120.894 119.914 -0.022 0.000 2.681 435 V HA 0.294 4.401 4.120 -0.021 0.000 0.306 435 V C 0.984 177.063 176.094 -0.025 0.000 1.077 435 V CA 1.475 63.761 62.300 -0.024 0.000 1.224 435 V CB 0.481 32.287 31.823 -0.028 0.000 0.879 435 V HN 0.866 nan 8.190 nan 0.000 0.494 436 K N 2.692 123.078 120.400 -0.023 0.000 2.208 436 K HA 0.843 5.151 4.320 -0.021 0.000 0.241 436 K C -0.625 175.963 176.600 -0.021 0.000 1.087 436 K CA -0.652 55.622 56.287 -0.022 0.000 0.883 436 K CB 1.873 34.361 32.500 -0.020 0.000 1.360 436 K HN 0.602 nan 8.250 nan 0.000 0.496 437 D N 0.000 120.389 120.400 -0.018 0.000 6.856 437 D HA 0.000 4.628 4.640 -0.021 0.000 0.175 437 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 437 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683