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 3hst_1_C DATA FIRST_RESID 10 DATA SEQUENCE IEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDEAL KDAQTNSSS 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.094 176.117 -0.039 0.000 1.063 10 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 10 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 11 E N 4.257 124.440 120.200 -0.029 0.000 2.204 11 E HA 0.457 4.800 4.350 -0.013 0.000 0.276 11 E C -0.270 176.320 176.600 -0.017 0.000 0.974 11 E CA -0.607 55.781 56.400 -0.020 0.000 0.815 11 E CB 1.614 31.306 29.700 -0.013 0.000 1.119 11 E HN 0.554 nan 8.360 nan 0.000 0.393 12 E N 1.346 121.538 120.200 -0.013 0.000 2.435 12 E HA 0.143 4.485 4.350 -0.013 0.000 0.256 12 E C 0.759 177.357 176.600 -0.002 0.000 1.245 12 E CA 1.299 57.695 56.400 -0.007 0.000 0.989 12 E CB 0.315 30.011 29.700 -0.006 0.000 0.983 12 E HN 0.732 nan 8.360 nan 0.000 0.480 13 G N 0.939 109.742 108.800 0.005 0.000 2.230 13 G HA2 -0.360 3.592 3.960 -0.013 0.000 0.270 13 G HA3 -0.360 3.592 3.960 -0.013 0.000 0.270 13 G C 0.094 175.002 174.900 0.014 0.000 0.987 13 G CA 1.401 46.507 45.100 0.009 0.000 0.664 13 G HN 0.350 nan 8.290 nan 0.000 0.539 14 K N -1.096 119.309 120.400 0.009 0.000 2.422 14 K HA 0.717 5.029 4.320 -0.013 0.000 0.251 14 K C -1.010 175.583 176.600 -0.011 0.000 0.933 14 K CA -0.898 55.392 56.287 0.005 0.000 0.798 14 K CB 1.505 34.002 32.500 -0.005 0.000 1.238 14 K HN -0.008 nan 8.250 nan 0.000 0.428 15 L N 3.589 124.795 121.223 -0.029 0.000 2.294 15 L HA 0.447 4.780 4.340 -0.013 0.000 0.283 15 L C -1.157 175.659 176.870 -0.091 0.000 1.015 15 L CA -0.621 54.170 54.840 -0.083 0.000 0.831 15 L CB 1.534 43.497 42.059 -0.160 0.000 1.217 15 L HN 0.364 nan 8.230 nan 0.000 0.420 16 V N 5.708 125.582 119.914 -0.066 0.000 2.427 16 V HA 0.519 4.631 4.120 -0.013 0.000 0.286 16 V C 0.224 176.303 176.094 -0.025 0.000 1.034 16 V CA -0.525 61.761 62.300 -0.024 0.000 0.893 16 V CB 1.821 33.645 31.823 0.001 0.000 0.982 16 V HN 0.470 nan 8.190 nan 0.000 0.452 17 I N 3.471 124.084 120.570 0.072 0.000 2.465 17 I HA 0.434 4.596 4.170 -0.013 0.000 0.291 17 I C -1.186 175.171 176.117 0.401 0.000 1.014 17 I CA -0.469 60.934 61.300 0.172 0.000 1.093 17 I CB 2.168 40.254 38.000 0.144 0.000 1.267 17 I HN 0.520 nan 8.210 nan 0.000 0.431 18 W N 7.136 128.524 121.300 0.146 0.000 2.529 18 W HA 0.686 5.334 4.660 -0.021 0.000 0.321 18 W C -0.384 176.257 176.519 0.204 0.000 1.047 18 W CA -0.991 56.431 57.345 0.129 0.000 1.216 18 W CB 1.381 30.910 29.460 0.115 0.000 1.357 18 W HN 0.229 nan 8.180 nan 0.000 0.489 19 I N 2.692 123.451 120.570 0.314 0.000 2.894 19 I HA 0.318 4.480 4.170 -0.013 0.000 0.302 19 I C -0.110 176.106 176.117 0.165 0.000 1.188 19 I CA -0.790 60.640 61.300 0.217 0.000 1.014 19 I CB 1.765 39.712 38.000 -0.089 0.000 1.242 19 I HN 0.345 nan 8.210 nan 0.000 0.430 20 N N 3.220 122.000 118.700 0.134 0.000 2.441 20 N HA 0.056 4.788 4.740 -0.013 0.000 0.251 20 N C 0.920 176.441 175.510 0.019 0.000 1.242 20 N CA 0.794 53.879 53.050 0.058 0.000 0.898 20 N CB 1.293 39.715 38.487 -0.108 0.000 1.100 20 N HN 0.887 nan 8.380 nan 0.000 0.443 21 G N 1.067 109.881 108.800 0.025 0.000 2.625 21 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.214 21 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.214 21 G C 0.793 175.708 174.900 0.026 0.000 1.132 21 G CA 0.553 45.682 45.100 0.048 0.000 0.782 21 G HN 0.823 nan 8.290 nan 0.000 0.538 22 D N -0.463 119.850 120.400 -0.145 0.000 2.349 22 D HA 0.057 4.690 4.640 -0.013 0.000 0.215 22 D C 0.901 177.103 176.300 -0.164 0.000 1.016 22 D CA 0.205 54.075 54.000 -0.217 0.000 0.870 22 D CB 0.215 40.710 40.800 -0.509 0.000 0.917 22 D HN -0.039 nan 8.370 nan 0.000 0.524 23 K N 0.349 120.661 120.400 -0.147 0.000 2.109 23 K HA 0.520 4.832 4.320 -0.013 0.000 0.243 23 K C 0.903 177.418 176.600 -0.142 0.000 1.006 23 K CA -0.689 55.530 56.287 -0.114 0.000 0.917 23 K CB 0.708 33.126 32.500 -0.137 0.000 1.081 23 K HN 0.037 nan 8.250 nan 0.000 0.468 24 G N 1.967 110.684 108.800 -0.139 0.000 3.003 24 G HA2 0.052 4.004 3.960 -0.013 0.000 0.266 24 G HA3 0.052 4.004 3.960 -0.013 0.000 0.266 24 G C 0.742 175.514 174.900 -0.213 0.000 0.755 24 G CA -0.100 44.873 45.100 -0.211 0.000 2.061 24 G HN 0.607 nan 8.290 nan 0.000 0.599 25 Y N -0.397 119.825 120.300 -0.130 0.000 2.352 25 Y HA -0.045 4.499 4.550 -0.009 0.000 0.292 25 Y C 2.089 177.951 175.900 -0.064 0.000 1.136 25 Y CA 0.626 58.653 58.100 -0.120 0.000 1.227 25 Y CB -0.438 37.942 38.460 -0.134 0.000 0.991 25 Y HN 0.257 nan 8.280 nan 0.000 0.545 26 N N 1.089 119.654 118.700 -0.225 0.000 2.142 26 N HA -0.079 4.653 4.740 -0.013 0.000 0.186 26 N C 2.156 177.653 175.510 -0.021 0.000 1.023 26 N CA 1.460 54.476 53.050 -0.055 0.000 0.852 26 N CB -0.894 37.505 38.487 -0.147 0.000 0.998 26 N HN 0.598 nan 8.380 nan 0.000 0.424 27 G N 1.448 110.211 108.800 -0.063 0.000 2.421 27 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.216 27 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.216 27 G C 1.567 176.478 174.900 0.019 0.000 1.171 27 G CA 0.508 45.598 45.100 -0.017 0.000 0.775 27 G HN 0.246 nan 8.290 nan 0.000 0.543 28 L N 1.499 122.725 121.223 0.005 0.000 2.079 28 L HA 0.042 4.374 4.340 -0.013 0.000 0.210 28 L C 3.024 179.957 176.870 0.106 0.000 1.081 28 L CA 2.113 56.980 54.840 0.044 0.000 0.752 28 L CB -0.673 41.354 42.059 -0.054 0.000 0.896 28 L HN 0.248 nan 8.230 nan 0.000 0.433 29 A N -1.287 121.587 122.820 0.090 0.000 2.019 29 A HA -0.200 4.112 4.320 -0.013 0.000 0.219 29 A C 2.192 179.837 177.584 0.102 0.000 1.164 29 A CA 1.618 53.713 52.037 0.096 0.000 0.644 29 A CB -0.521 18.543 19.000 0.106 0.000 0.805 29 A HN 0.607 nan 8.150 nan 0.000 0.449 30 E N -0.434 119.823 120.200 0.094 0.000 2.106 30 E HA -0.095 4.248 4.350 -0.013 0.000 0.192 30 E C 1.916 178.600 176.600 0.139 0.000 0.984 30 E CA 1.124 57.581 56.400 0.095 0.000 0.806 30 E CB -0.130 29.611 29.700 0.069 0.000 0.750 30 E HN 0.429 nan 8.360 nan 0.000 0.458 31 V N 0.599 120.616 119.914 0.172 0.000 2.427 31 V HA -0.179 3.933 4.120 -0.013 0.000 0.248 31 V C 2.339 178.666 176.094 0.388 0.000 1.051 31 V CA 1.868 64.322 62.300 0.256 0.000 1.048 31 V CB -0.912 31.042 31.823 0.217 0.000 0.666 31 V HN 0.388 nan 8.190 nan 0.000 0.456 32 G N -0.106 108.884 108.800 0.317 0.000 2.442 32 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.219 32 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.219 32 G C 1.669 176.666 174.900 0.162 0.000 1.141 32 G CA 0.605 45.814 45.100 0.181 0.000 0.763 32 G HN 0.382 nan 8.290 nan 0.000 0.554 33 K N 0.441 120.923 120.400 0.138 0.000 2.097 33 K HA 0.011 4.323 4.320 -0.013 0.000 0.205 33 K C 2.329 179.001 176.600 0.120 0.000 1.050 33 K CA 0.702 57.053 56.287 0.107 0.000 0.938 33 K CB -0.253 32.297 32.500 0.085 0.000 0.718 33 K HN 0.294 nan 8.250 nan 0.000 0.442 34 K N 0.122 120.623 120.400 0.169 0.000 2.026 34 K HA -0.148 4.165 4.320 -0.013 0.000 0.208 34 K C 2.117 178.822 176.600 0.175 0.000 1.048 34 K CA 1.109 57.515 56.287 0.198 0.000 0.929 34 K CB -0.205 32.454 32.500 0.265 0.000 0.713 34 K HN -0.042 nan 8.250 nan 0.000 0.439 35 F N 2.265 122.179 119.950 -0.060 0.000 2.095 35 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 35 F C 2.332 178.015 175.800 -0.194 0.000 1.104 35 F CA 1.909 59.688 58.000 -0.368 0.000 1.232 35 F CB -0.259 38.628 39.000 -0.188 0.000 0.987 35 F HN 0.176 nan 8.300 nan 0.000 0.475 36 E N 0.099 120.303 120.200 0.007 0.000 2.047 36 E HA -0.254 4.088 4.350 -0.013 0.000 0.191 36 E C 2.405 178.954 176.600 -0.084 0.000 0.987 36 E CA 1.078 57.434 56.400 -0.074 0.000 0.799 36 E CB -0.253 29.450 29.700 0.006 0.000 0.752 36 E HN 0.174 nan 8.360 nan 0.000 0.449 37 K N 0.976 121.361 120.400 -0.024 0.000 2.074 37 K HA -0.234 4.078 4.320 -0.013 0.000 0.209 37 K C 1.807 178.388 176.600 -0.033 0.000 1.048 37 K CA 1.915 58.197 56.287 -0.010 0.000 0.926 37 K CB -0.330 32.190 32.500 0.033 0.000 0.713 37 K HN 0.210 nan 8.250 nan 0.000 0.444 38 D N -0.618 119.750 120.400 -0.054 0.000 2.213 38 D HA -0.071 4.561 4.640 -0.013 0.000 0.205 38 D C 1.436 177.650 176.300 -0.143 0.000 0.961 38 D CA 1.757 55.730 54.000 -0.046 0.000 0.853 38 D CB 0.414 41.256 40.800 0.070 0.000 0.967 38 D HN 0.476 nan 8.370 nan 0.000 0.496 39 T N -4.694 109.675 114.554 -0.307 0.000 2.954 39 T HA 0.354 4.696 4.350 -0.013 0.000 0.252 39 T C 1.600 176.143 174.700 -0.261 0.000 0.983 39 T CA 0.863 62.743 62.100 -0.367 0.000 0.941 39 T CB 1.105 69.514 68.868 -0.765 0.000 1.141 39 T HN 0.119 nan 8.240 nan 0.000 0.500 40 G N 1.806 110.471 108.800 -0.224 0.000 2.175 40 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.244 40 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.244 40 G C -0.026 174.802 174.900 -0.119 0.000 0.982 40 G CA -0.006 45.015 45.100 -0.131 0.000 0.641 40 G HN 0.572 nan 8.290 nan 0.000 0.527 41 I N 1.274 121.735 120.570 -0.181 0.000 2.371 41 I HA 0.303 4.465 4.170 -0.013 0.000 0.290 41 I C 0.857 176.975 176.117 0.000 0.000 1.028 41 I CA -0.706 60.548 61.300 -0.076 0.000 1.345 41 I CB 1.250 39.230 38.000 -0.034 0.000 1.407 41 I HN 0.106 nan 8.210 nan 0.000 0.501 42 K N 4.911 125.318 120.400 0.012 0.000 2.326 42 K HA 0.388 4.700 4.320 -0.013 0.000 0.275 42 K C -1.038 175.572 176.600 0.018 0.000 1.018 42 K CA -0.239 56.058 56.287 0.016 0.000 0.962 42 K CB 0.875 33.378 32.500 0.004 0.000 0.953 42 K HN 0.412 nan 8.250 nan 0.000 0.475 43 V N 3.970 123.883 119.914 -0.002 0.000 2.398 43 V HA 0.146 4.258 4.120 -0.013 0.000 0.282 43 V C -0.726 175.333 176.094 -0.058 0.000 1.014 43 V CA -0.838 61.412 62.300 -0.083 0.000 0.838 43 V CB 1.586 33.293 31.823 -0.193 0.000 1.018 43 V HN 0.822 nan 8.190 nan 0.000 0.432 44 T N 4.447 118.978 114.554 -0.038 0.000 2.744 44 T HA 0.474 4.816 4.350 -0.013 0.000 0.291 44 T C -0.027 174.691 174.700 0.030 0.000 0.957 44 T CA -0.280 61.824 62.100 0.006 0.000 1.002 44 T CB 1.453 70.335 68.868 0.024 0.000 0.919 44 T HN 0.304 nan 8.240 nan 0.000 0.468 45 V N 4.884 124.827 119.914 0.050 0.000 2.350 45 V HA 0.353 4.465 4.120 -0.013 0.000 0.276 45 V C 0.171 176.317 176.094 0.087 0.000 1.028 45 V CA -0.643 61.708 62.300 0.085 0.000 0.860 45 V CB 0.852 32.726 31.823 0.085 0.000 0.990 45 V HN 0.856 nan 8.190 nan 0.000 0.453 46 E N 3.050 123.318 120.200 0.114 0.000 2.277 46 E HA 0.571 4.914 4.350 -0.013 0.000 0.266 46 E C -1.011 175.523 176.600 -0.110 0.000 0.901 46 E CA -0.830 55.539 56.400 -0.051 0.000 0.782 46 E CB 1.872 31.525 29.700 -0.078 0.000 1.228 46 E HN 0.972 nan 8.360 nan 0.000 0.424 47 H N -0.920 117.940 119.070 -0.349 0.000 2.317 47 H HA 0.387 4.938 4.556 -0.009 0.000 0.231 47 H C -2.703 172.407 175.328 -0.364 0.000 1.442 47 H CA -2.455 53.383 56.048 -0.351 0.000 1.336 47 H CB -0.390 29.079 29.762 -0.488 0.000 1.533 47 H HN 0.171 nan 8.280 nan 0.000 0.522 48 P HA 0.041 nan 4.420 nan 0.000 0.272 48 P C -0.030 177.078 177.300 -0.321 0.000 1.223 48 P CA -0.218 62.551 63.100 -0.551 0.000 0.784 48 P CB 0.919 32.088 31.700 -0.885 0.000 0.923 49 D N 1.929 122.187 120.400 -0.237 0.000 2.423 49 D HA -0.000 4.632 4.640 -0.013 0.000 0.238 49 D C 0.470 176.694 176.300 -0.127 0.000 1.142 49 D CA 0.188 54.110 54.000 -0.129 0.000 0.884 49 D CB 0.186 40.930 40.800 -0.093 0.000 1.199 49 D HN 0.364 nan 8.370 nan 0.000 0.438 50 K N 0.161 120.524 120.400 -0.061 0.000 3.035 50 K HA -0.232 4.080 4.320 -0.013 0.000 0.262 50 K C 1.244 177.795 176.600 -0.081 0.000 1.024 50 K CA 0.134 56.390 56.287 -0.051 0.000 0.748 50 K CB -1.520 30.961 32.500 -0.032 0.000 1.247 50 K HN 0.370 nan 8.250 nan 0.000 0.482 51 L N -0.338 120.834 121.223 -0.085 0.000 2.201 51 L HA -0.121 4.211 4.340 -0.013 0.000 0.212 51 L C 2.282 179.211 176.870 0.098 0.000 1.105 51 L CA 1.938 56.754 54.840 -0.039 0.000 0.775 51 L CB -0.450 41.607 42.059 -0.003 0.000 0.913 51 L HN 0.298 nan 8.230 nan 0.000 0.440 52 E N 0.902 120.983 120.200 -0.199 0.000 2.338 52 E HA -0.231 4.111 4.350 -0.013 0.000 0.197 52 E C 1.543 178.105 176.600 -0.064 0.000 1.007 52 E CA 1.529 57.713 56.400 -0.359 0.000 0.849 52 E CB -0.287 28.553 29.700 -1.433 0.000 0.774 52 E HN 0.818 nan 8.360 nan 0.000 0.506 53 E N 0.597 120.779 120.200 -0.031 0.000 2.127 53 E HA 0.038 4.380 4.350 -0.013 0.000 0.191 53 E C 2.007 178.659 176.600 0.087 0.000 0.964 53 E CA 0.290 56.724 56.400 0.056 0.000 0.832 53 E CB 0.180 29.910 29.700 0.050 0.000 0.790 53 E HN 0.128 nan 8.360 nan 0.000 0.465 54 K N 0.477 120.938 120.400 0.102 0.000 2.063 54 K HA -0.167 4.145 4.320 -0.013 0.000 0.208 54 K C 1.858 178.595 176.600 0.228 0.000 1.048 54 K CA 1.249 57.635 56.287 0.165 0.000 0.928 54 K CB -0.214 32.393 32.500 0.180 0.000 0.713 54 K HN 0.034 nan 8.250 nan 0.000 0.442 55 F N 2.549 122.586 119.950 0.146 0.000 2.069 55 F HA -0.152 4.369 4.527 -0.011 0.000 0.298 55 F C -1.136 174.529 175.800 -0.225 0.000 1.113 55 F CA 1.157 59.104 58.000 -0.088 0.000 1.214 55 F CB -0.845 37.966 39.000 -0.316 0.000 0.978 55 F HN 0.018 nan 8.300 nan 0.000 0.474 56 P HA -0.177 nan 4.420 nan 0.000 0.219 56 P C 1.218 178.380 177.300 -0.230 0.000 1.150 56 P CA 1.638 64.582 63.100 -0.260 0.000 0.814 56 P CB -0.212 31.520 31.700 0.052 0.000 0.787 57 Q N 0.199 119.925 119.800 -0.124 0.000 1.975 57 Q HA -0.122 4.210 4.340 -0.013 0.000 0.205 57 Q C 2.353 178.262 176.000 -0.152 0.000 0.990 57 Q CA 2.370 58.115 55.803 -0.096 0.000 0.845 57 Q CB -0.910 27.808 28.738 -0.032 0.000 0.913 57 Q HN 0.211 nan 8.270 nan 0.000 0.420 58 V N -2.134 117.681 119.914 -0.165 0.000 2.515 58 V HA -0.045 4.068 4.120 -0.013 0.000 0.250 58 V C 1.998 177.893 176.094 -0.332 0.000 1.058 58 V CA 1.628 63.817 62.300 -0.184 0.000 1.064 58 V CB -0.982 30.797 31.823 -0.073 0.000 0.675 58 V HN 0.308 nan 8.190 nan 0.000 0.461 59 A N 0.531 123.004 122.820 -0.578 0.000 2.016 59 A HA 0.393 4.706 4.320 -0.013 0.000 0.217 59 A C 2.346 179.683 177.584 -0.411 0.000 1.162 59 A CA 1.348 52.979 52.037 -0.677 0.000 0.662 59 A CB -0.724 17.470 19.000 -1.343 0.000 0.812 59 A HN 0.912 nan 8.150 nan 0.000 0.450 60 A N -0.245 122.379 122.820 -0.327 0.000 2.168 60 A HA 0.043 4.355 4.320 -0.013 0.000 0.215 60 A C 1.982 179.478 177.584 -0.147 0.000 1.152 60 A CA 1.857 53.776 52.037 -0.198 0.000 0.716 60 A CB -0.802 18.108 19.000 -0.150 0.000 0.794 60 A HN 0.730 nan 8.150 nan 0.000 0.465 61 T N -4.739 109.721 114.554 -0.156 0.000 3.176 61 T HA 0.424 4.767 4.350 -0.013 0.000 0.263 61 T C 1.045 175.673 174.700 -0.120 0.000 1.021 61 T CA 0.915 62.946 62.100 -0.114 0.000 0.905 61 T CB -0.276 68.537 68.868 -0.093 0.000 1.057 61 T HN 1.630 nan 8.240 nan 0.000 0.558 62 G N 1.009 109.717 108.800 -0.154 0.000 2.246 62 G HA2 -0.154 3.799 3.960 -0.013 0.000 0.273 62 G HA3 -0.154 3.799 3.960 -0.013 0.000 0.273 62 G C -0.557 174.248 174.900 -0.158 0.000 1.055 62 G CA 0.111 45.122 45.100 -0.148 0.000 0.851 62 G HN 0.627 nan 8.290 nan 0.000 0.500 63 D N -0.986 119.289 120.400 -0.207 0.000 2.533 63 D HA 0.824 5.456 4.640 -0.013 0.000 0.247 63 D C 0.705 176.817 176.300 -0.313 0.000 1.056 63 D CA 1.004 54.886 54.000 -0.197 0.000 1.054 63 D CB 1.462 42.184 40.800 -0.129 0.000 1.400 63 D HN 1.332 nan 8.370 nan 0.000 0.533 64 G N -0.221 108.397 108.800 -0.304 0.000 2.434 64 G HA2 0.069 4.022 3.960 -0.013 0.000 0.671 64 G HA3 0.069 4.022 3.960 -0.013 0.000 0.671 64 G C -2.956 171.633 174.900 -0.519 0.000 1.280 64 G CA -0.921 43.846 45.100 -0.553 0.000 0.975 64 G HN 0.434 nan 8.290 nan 0.000 0.510 65 P HA 0.373 nan 4.420 nan 0.000 0.279 65 P C 0.096 177.227 177.300 -0.281 0.000 1.276 65 P CA -0.308 62.446 63.100 -0.575 0.000 0.801 65 P CB 1.005 32.119 31.700 -0.978 0.000 1.127 66 D N -0.494 119.799 120.400 -0.179 0.000 2.149 66 D HA 0.019 4.651 4.640 -0.013 0.000 0.201 66 D C 0.658 176.904 176.300 -0.089 0.000 0.972 66 D CA 1.531 55.468 54.000 -0.105 0.000 0.835 66 D CB 0.240 40.993 40.800 -0.078 0.000 0.966 66 D HN 0.330 nan 8.370 nan 0.000 0.476 67 I N 0.607 121.123 120.570 -0.089 0.000 2.647 67 I HA 0.373 4.535 4.170 -0.013 0.000 0.295 67 I C -0.683 175.417 176.117 -0.028 0.000 1.078 67 I CA -0.831 60.441 61.300 -0.046 0.000 1.048 67 I CB 3.310 41.352 38.000 0.069 0.000 1.239 67 I HN -0.208 nan 8.210 nan 0.000 0.421 68 I N 4.817 125.322 120.570 -0.109 0.000 2.499 68 I HA 0.486 4.649 4.170 -0.013 0.000 0.288 68 I C -1.613 174.634 176.117 0.216 0.000 1.048 68 I CA -0.402 60.890 61.300 -0.014 0.000 1.062 68 I CB 1.367 38.996 38.000 -0.617 0.000 1.238 68 I HN 0.326 nan 8.210 nan 0.000 0.426 69 F N 7.944 128.062 119.950 0.281 0.000 2.415 69 F HA 0.547 5.065 4.527 -0.014 0.000 0.348 69 F C -0.394 175.659 175.800 0.423 0.000 1.119 69 F CA -0.185 58.004 58.000 0.315 0.000 1.069 69 F CB 1.228 40.345 39.000 0.196 0.000 1.124 69 F HN 0.444 nan 8.300 nan 0.000 0.472 70 W N 2.044 123.459 121.300 0.192 0.000 3.059 70 W HA 0.624 5.278 4.660 -0.010 0.000 0.329 70 W C -1.250 175.096 176.519 -0.289 0.000 1.246 70 W CA -1.378 55.962 57.345 -0.009 0.000 1.190 70 W CB 1.644 31.181 29.460 0.128 0.000 1.423 70 W HN 0.649 nan 8.180 nan 0.000 0.571 71 A N 2.944 125.410 122.820 -0.590 0.000 2.555 71 A HA -0.049 4.263 4.320 -0.013 0.000 0.233 71 A C 1.455 178.848 177.584 -0.319 0.000 1.060 71 A CA 1.054 52.856 52.037 -0.393 0.000 0.759 71 A CB -0.168 18.549 19.000 -0.472 0.000 0.995 71 A HN 0.804 nan 8.150 nan 0.000 0.506 72 H N 1.630 120.491 119.070 -0.349 0.000 2.518 72 H HA -0.163 4.386 4.556 -0.013 0.000 0.289 72 H C 1.088 176.317 175.328 -0.164 0.000 1.051 72 H CA 1.481 57.297 56.048 -0.386 0.000 1.280 72 H CB -0.403 29.248 29.762 -0.184 0.000 1.380 72 H HN 0.838 nan 8.280 nan 0.000 0.566 73 D N 1.203 121.192 120.400 -0.684 0.000 2.182 73 D HA -0.195 4.437 4.640 -0.013 0.000 0.201 73 D C 1.838 178.043 176.300 -0.158 0.000 0.986 73 D CA 0.576 54.343 54.000 -0.389 0.000 0.847 73 D CB -0.322 40.349 40.800 -0.215 0.000 0.942 73 D HN 0.196 nan 8.370 nan 0.000 0.467 74 R N -0.513 119.933 120.500 -0.090 0.000 2.189 74 R HA 0.029 4.361 4.340 -0.013 0.000 0.218 74 R C 1.916 177.964 176.300 -0.419 0.000 1.074 74 R CA 0.189 56.130 56.100 -0.265 0.000 0.991 74 R CB -0.704 29.380 30.300 -0.360 0.000 0.883 74 R HN 0.283 nan 8.270 nan 0.000 0.457 75 F N -0.360 119.336 119.950 -0.423 0.000 2.367 75 F HA 0.137 4.657 4.527 -0.012 0.000 0.298 75 F C 2.379 177.992 175.800 -0.312 0.000 1.094 75 F CA 0.555 58.376 58.000 -0.299 0.000 1.409 75 F CB -1.184 37.799 39.000 -0.028 0.000 1.064 75 F HN 0.081 nan 8.300 nan 0.000 0.528 76 G N 0.129 108.793 108.800 -0.226 0.000 2.469 76 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.219 76 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.219 76 G C 2.076 176.563 174.900 -0.688 0.000 1.150 76 G CA 1.032 45.678 45.100 -0.756 0.000 0.763 76 G HN 0.490 nan 8.290 nan 0.000 0.561 77 G N -0.126 108.458 108.800 -0.359 0.000 2.404 77 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.215 77 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.215 77 G C 1.622 176.502 174.900 -0.034 0.000 1.174 77 G CA 1.050 46.037 45.100 -0.187 0.000 0.780 77 G HN 0.362 nan 8.290 nan 0.000 0.537 78 Y N 1.459 121.706 120.300 -0.088 0.000 2.081 78 Y HA -0.079 4.464 4.550 -0.011 0.000 0.280 78 Y C 3.191 179.037 175.900 -0.090 0.000 1.163 78 Y CA 0.321 58.384 58.100 -0.061 0.000 1.135 78 Y CB -1.332 37.067 38.460 -0.103 0.000 0.970 78 Y HN 0.271 nan 8.280 nan 0.000 0.498 79 A N -0.297 122.528 122.820 0.008 0.000 1.933 79 A HA -0.276 4.036 4.320 -0.013 0.000 0.218 79 A C 2.236 179.842 177.584 0.036 0.000 1.175 79 A CA 1.901 53.934 52.037 -0.006 0.000 0.628 79 A CB -0.798 18.178 19.000 -0.041 0.000 0.814 79 A HN 0.425 nan 8.150 nan 0.000 0.444 80 Q N 0.671 120.447 119.800 -0.041 0.000 2.061 80 Q HA -0.118 4.214 4.340 -0.013 0.000 0.204 80 Q C 1.857 177.899 176.000 0.070 0.000 0.984 80 Q CA 2.289 58.146 55.803 0.090 0.000 0.846 80 Q CB -0.458 28.313 28.738 0.055 0.000 0.902 80 Q HN 0.568 nan 8.270 nan 0.000 0.421 81 S N -0.658 115.069 115.700 0.046 0.000 2.660 81 S HA 0.248 4.710 4.470 -0.013 0.000 0.223 81 S C 0.968 175.577 174.600 0.015 0.000 0.963 81 S CA 0.425 58.644 58.200 0.031 0.000 0.932 81 S CB -0.252 62.966 63.200 0.029 0.000 0.775 81 S HN 0.660 nan 8.310 nan 0.000 0.531 82 G N 1.597 110.415 108.800 0.031 0.000 2.249 82 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.273 82 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.273 82 G C 0.424 175.318 174.900 -0.010 0.000 1.036 82 G CA 0.434 45.545 45.100 0.018 0.000 0.824 82 G HN 0.563 nan 8.290 nan 0.000 0.504 83 L N -1.438 119.782 121.223 -0.006 0.000 2.529 83 L HA 0.378 4.710 4.340 -0.013 0.000 0.223 83 L C 1.276 178.156 176.870 0.017 0.000 1.113 83 L CA 0.294 55.106 54.840 -0.045 0.000 0.861 83 L CB 0.027 42.026 42.059 -0.100 0.000 1.012 83 L HN 0.223 nan 8.230 nan 0.000 0.461 84 L N 0.212 121.448 121.223 0.021 0.000 2.329 84 L HA 0.591 4.923 4.340 -0.013 0.000 0.279 84 L C 0.221 177.094 176.870 0.005 0.000 1.014 84 L CA -0.648 54.189 54.840 -0.004 0.000 0.814 84 L CB 1.829 43.861 42.059 -0.046 0.000 1.257 84 L HN -0.101 nan 8.230 nan 0.000 0.424 85 A N 2.395 125.214 122.820 -0.002 0.000 2.440 85 A HA 0.165 4.477 4.320 -0.013 0.000 0.251 85 A C 0.165 177.756 177.584 0.011 0.000 1.089 85 A CA -0.248 51.792 52.037 0.006 0.000 0.779 85 A CB 0.220 19.223 19.000 0.005 0.000 1.022 85 A HN 0.780 nan 8.150 nan 0.000 0.492 86 E N 1.274 121.483 120.200 0.015 0.000 2.415 86 E HA 0.195 4.537 4.350 -0.013 0.000 0.263 86 E C -0.270 176.322 176.600 -0.013 0.000 0.995 86 E CA 0.032 56.438 56.400 0.010 0.000 0.915 86 E CB 0.194 29.900 29.700 0.010 0.000 0.951 86 E HN 0.561 nan 8.360 nan 0.000 0.449 87 I N 0.963 121.505 120.570 -0.046 0.000 2.499 87 I HA 0.326 4.489 4.170 -0.013 0.000 0.296 87 I C 0.124 176.182 176.117 -0.098 0.000 0.992 87 I CA -0.582 60.663 61.300 -0.091 0.000 1.297 87 I CB 1.710 39.543 38.000 -0.279 0.000 1.410 87 I HN 0.259 nan 8.210 nan 0.000 0.507 88 T N 2.463 116.981 114.554 -0.060 0.000 3.060 88 T HA 0.534 4.876 4.350 -0.013 0.000 0.367 88 T C -2.608 172.059 174.700 -0.054 0.000 1.229 88 T CA -1.716 60.347 62.100 -0.061 0.000 1.104 88 T CB 0.629 69.478 68.868 -0.031 0.000 1.083 88 T HN 0.517 nan 8.240 nan 0.000 0.524 89 P HA 0.393 nan 4.420 nan 0.000 0.292 89 P C -0.604 176.678 177.300 -0.030 0.000 1.287 89 P CA -0.312 62.761 63.100 -0.044 0.000 0.800 89 P CB 1.027 32.714 31.700 -0.021 0.000 0.945 90 D N 2.012 122.435 120.400 0.038 0.000 2.384 90 D HA 0.083 4.716 4.640 -0.013 0.000 0.244 90 D C 1.144 177.467 176.300 0.038 0.000 1.251 90 D CA -0.358 53.662 54.000 0.034 0.000 0.961 90 D CB 0.530 41.364 40.800 0.058 0.000 1.116 90 D HN 0.201 nan 8.370 nan 0.000 0.484 91 K N 0.184 120.592 120.400 0.014 0.000 2.632 91 K HA 0.093 4.405 4.320 -0.013 0.000 0.196 91 K C 0.333 176.951 176.600 0.031 0.000 1.023 91 K CA 0.082 56.370 56.287 0.001 0.000 1.098 91 K CB 0.109 32.604 32.500 -0.009 0.000 0.862 91 K HN 0.450 nan 8.250 nan 0.000 0.504 92 A N -0.692 122.174 122.820 0.077 0.000 2.427 92 A HA 0.137 4.449 4.320 -0.013 0.000 0.225 92 A C 1.311 178.978 177.584 0.139 0.000 1.257 92 A CA -0.321 51.767 52.037 0.085 0.000 0.985 92 A CB 0.069 19.116 19.000 0.079 0.000 1.136 92 A HN 0.254 nan 8.150 nan 0.000 0.538 93 F N 0.267 120.246 119.950 0.047 0.000 2.505 93 F HA 0.169 4.688 4.527 -0.013 0.000 0.289 93 F C 2.094 178.013 175.800 0.198 0.000 1.101 93 F CA 1.165 59.233 58.000 0.113 0.000 1.446 93 F CB 0.202 39.288 39.000 0.144 0.000 1.123 93 F HN 0.184 nan 8.300 nan 0.000 0.564 94 Q N 0.148 120.102 119.800 0.257 0.000 2.119 94 Q HA -0.185 4.147 4.340 -0.013 0.000 0.201 94 Q C 1.358 177.475 176.000 0.194 0.000 0.972 94 Q CA 1.556 57.420 55.803 0.101 0.000 0.847 94 Q CB -0.157 28.384 28.738 -0.327 0.000 0.903 94 Q HN 0.341 nan 8.270 nan 0.000 0.433 95 D N 0.597 121.041 120.400 0.073 0.000 2.263 95 D HA -0.116 4.516 4.640 -0.013 0.000 0.208 95 D C 1.089 177.382 176.300 -0.011 0.000 0.971 95 D CA 1.095 55.121 54.000 0.044 0.000 0.867 95 D CB 0.054 40.860 40.800 0.011 0.000 0.929 95 D HN 0.178 nan 8.370 nan 0.000 0.492 96 K N -0.560 119.791 120.400 -0.082 0.000 2.486 96 K HA 0.043 4.355 4.320 -0.013 0.000 0.194 96 K C -0.035 176.402 176.600 -0.271 0.000 1.033 96 K CA 0.155 56.316 56.287 -0.210 0.000 1.004 96 K CB 0.492 32.791 32.500 -0.335 0.000 0.798 96 K HN 0.009 nan 8.250 nan 0.000 0.495 97 L N 0.017 121.142 121.223 -0.163 0.000 2.354 97 L HA 0.291 4.623 4.340 -0.013 0.000 0.269 97 L C -0.520 176.203 176.870 -0.245 0.000 1.005 97 L CA -0.964 53.696 54.840 -0.300 0.000 0.819 97 L CB 0.743 42.536 42.059 -0.443 0.000 1.311 97 L HN -0.058 nan 8.230 nan 0.000 0.423 98 Y N 2.988 123.154 120.300 -0.223 0.000 2.620 98 Y HA 0.024 4.567 4.550 -0.013 0.000 0.330 98 Y C -1.256 174.552 175.900 -0.154 0.000 1.186 98 Y CA -0.991 57.004 58.100 -0.174 0.000 1.467 98 Y CB -0.172 38.111 38.460 -0.295 0.000 1.262 98 Y HN 0.546 nan 8.280 nan 0.000 0.550 99 P HA -0.276 nan 4.420 nan 0.000 0.216 99 P C 1.426 178.878 177.300 0.253 0.000 1.154 99 P CA 1.877 65.173 63.100 0.327 0.000 0.865 99 P CB -0.176 31.695 31.700 0.285 0.000 0.789 100 F N -0.766 119.267 119.950 0.138 0.000 2.502 100 F HA -0.044 4.475 4.527 -0.013 0.000 0.298 100 F C 1.807 177.613 175.800 0.011 0.000 1.111 100 F CA 1.332 59.371 58.000 0.065 0.000 1.445 100 F CB -1.824 37.188 39.000 0.021 0.000 1.081 100 F HN -0.091 nan 8.300 nan 0.000 0.558 101 T N -3.256 110.935 114.554 -0.605 0.000 2.894 101 T HA -0.110 4.233 4.350 -0.013 0.000 0.258 101 T C 1.581 176.072 174.700 -0.349 0.000 1.043 101 T CA 0.766 62.503 62.100 -0.606 0.000 1.141 101 T CB -1.187 67.227 68.868 -0.757 0.000 0.873 101 T HN 0.547 nan 8.240 nan 0.000 0.449 102 W N 2.389 123.634 121.300 -0.091 0.000 2.305 102 W HA -0.099 4.553 4.660 -0.013 0.000 0.308 102 W C 2.137 178.657 176.519 0.003 0.000 1.226 102 W CA 0.741 58.072 57.345 -0.023 0.000 1.253 102 W CB -0.398 29.064 29.460 0.003 0.000 1.146 102 W HN 0.239 nan 8.180 nan 0.000 0.507 103 D N -0.028 120.504 120.400 0.219 0.000 2.144 103 D HA -0.165 4.467 4.640 -0.013 0.000 0.199 103 D C 2.202 178.573 176.300 0.118 0.000 0.984 103 D CA 1.799 55.903 54.000 0.173 0.000 0.834 103 D CB -0.920 39.981 40.800 0.168 0.000 0.955 103 D HN 0.144 nan 8.370 nan 0.000 0.465 104 A N 0.528 123.354 122.820 0.010 0.000 2.024 104 A HA -0.119 4.193 4.320 -0.013 0.000 0.220 104 A C 2.039 179.635 177.584 0.020 0.000 1.164 104 A CA 1.642 53.585 52.037 -0.158 0.000 0.643 104 A CB -0.295 18.393 19.000 -0.521 0.000 0.806 104 A HN 0.254 nan 8.150 nan 0.000 0.451 105 V N -3.654 116.319 119.914 0.099 0.000 3.214 105 V HA 0.392 4.505 4.120 -0.013 0.000 0.330 105 V C 0.436 176.673 176.094 0.238 0.000 1.403 105 V CA -0.427 61.987 62.300 0.190 0.000 1.143 105 V CB -0.728 31.196 31.823 0.168 0.000 1.098 105 V HN 0.363 nan 8.190 nan 0.000 0.463 106 R N 1.023 121.660 120.500 0.227 0.000 2.254 106 R HA 0.464 4.796 4.340 -0.013 0.000 0.318 106 R C -1.567 174.898 176.300 0.274 0.000 1.031 106 R CA -0.598 55.630 56.100 0.212 0.000 0.905 106 R CB 0.916 31.315 30.300 0.165 0.000 1.050 106 R HN 0.520 nan 8.270 nan 0.000 0.456 107 Y N 4.911 125.280 120.300 0.114 0.000 2.338 107 Y HA 0.180 4.724 4.550 -0.012 0.000 0.333 107 Y C -0.491 175.456 175.900 0.078 0.000 0.968 107 Y CA -1.109 57.054 58.100 0.105 0.000 1.123 107 Y CB 1.103 39.628 38.460 0.109 0.000 1.165 107 Y HN 0.772 nan 8.280 nan 0.000 0.452 108 N N 4.083 122.488 118.700 -0.491 0.000 2.710 108 N HA -0.216 4.516 4.740 -0.013 0.000 0.249 108 N C 1.005 176.453 175.510 -0.102 0.000 1.059 108 N CA 1.760 54.626 53.050 -0.307 0.000 0.720 108 N CB -1.207 37.079 38.487 -0.336 0.000 0.983 108 N HN 1.340 nan 8.380 nan 0.000 0.544 109 G N -1.696 107.081 108.800 -0.038 0.000 2.205 109 G HA2 -0.365 3.588 3.960 -0.013 0.000 0.261 109 G HA3 -0.365 3.588 3.960 -0.013 0.000 0.261 109 G C 0.039 174.949 174.900 0.017 0.000 0.980 109 G CA 0.837 45.936 45.100 -0.001 0.000 0.632 109 G HN 0.530 nan 8.290 nan 0.000 0.533 110 K N 0.258 120.682 120.400 0.039 0.000 2.156 110 K HA 0.617 4.929 4.320 -0.013 0.000 0.271 110 K C 0.492 177.142 176.600 0.084 0.000 0.995 110 K CA -0.785 55.532 56.287 0.050 0.000 0.890 110 K CB 1.419 33.955 32.500 0.061 0.000 1.073 110 K HN 0.170 nan 8.250 nan 0.000 0.454 111 L N 5.008 126.259 121.223 0.047 0.000 2.433 111 L HA 0.142 4.474 4.340 -0.013 0.000 0.275 111 L C 0.936 177.851 176.870 0.074 0.000 1.128 111 L CA 0.028 54.914 54.840 0.077 0.000 0.875 111 L CB -0.178 41.886 42.059 0.010 0.000 1.171 111 L HN 0.680 nan 8.230 nan 0.000 0.463 112 I N 0.518 121.170 120.570 0.137 0.000 3.927 112 I HA 0.702 4.864 4.170 -0.013 0.000 0.332 112 I C 0.397 176.601 176.117 0.145 0.000 1.485 112 I CA -0.161 61.214 61.300 0.125 0.000 1.131 112 I CB 0.316 38.415 38.000 0.165 0.000 1.092 112 I HN 0.522 nan 8.210 nan 0.000 0.410 113 A N -0.171 122.725 122.820 0.127 0.000 2.549 113 A HA 0.611 4.924 4.320 -0.013 0.000 0.291 113 A C -1.904 175.693 177.584 0.022 0.000 1.034 113 A CA -0.588 51.528 52.037 0.130 0.000 0.655 113 A CB 0.335 19.570 19.000 0.391 0.000 1.299 113 A HN 0.138 nan 8.150 nan 0.000 0.427 114 Y N 0.464 120.850 120.300 0.143 0.000 2.304 114 Y HA 0.481 5.023 4.550 -0.014 0.000 0.328 114 Y C -2.143 173.707 175.900 -0.082 0.000 1.123 114 Y CA -1.599 56.549 58.100 0.080 0.000 1.218 114 Y CB 1.080 39.589 38.460 0.080 0.000 1.207 114 Y HN 0.332 nan 8.280 nan 0.000 0.495 115 P HA 0.198 nan 4.420 nan 0.000 0.295 115 P C -0.027 177.175 177.300 -0.163 0.000 1.354 115 P CA -0.218 62.756 63.100 -0.211 0.000 0.814 115 P CB 0.989 32.416 31.700 -0.454 0.000 0.935 116 I N 1.700 122.238 120.570 -0.053 0.000 2.429 116 I HA 0.218 4.380 4.170 -0.013 0.000 0.247 116 I C 1.118 177.242 176.117 0.012 0.000 1.099 116 I CA 0.683 61.996 61.300 0.023 0.000 1.422 116 I CB -1.204 36.886 38.000 0.150 0.000 1.112 116 I HN 0.271 nan 8.210 nan 0.000 0.430 117 A N 0.084 122.906 122.820 0.003 0.000 2.602 117 A HA 0.696 5.008 4.320 -0.013 0.000 0.290 117 A C -1.349 176.247 177.584 0.020 0.000 1.114 117 A CA -0.408 51.647 52.037 0.030 0.000 0.683 117 A CB 1.644 20.685 19.000 0.069 0.000 1.281 117 A HN -0.174 nan 8.150 nan 0.000 0.416 118 V N 1.180 121.129 119.914 0.059 0.000 2.409 118 V HA 0.473 4.585 4.120 -0.013 0.000 0.291 118 V C -0.444 175.725 176.094 0.126 0.000 1.020 118 V CA -0.353 62.013 62.300 0.109 0.000 0.848 118 V CB 1.325 33.254 31.823 0.177 0.000 0.990 118 V HN 0.876 nan 8.190 nan 0.000 0.430 119 E N 3.026 123.323 120.200 0.162 0.000 2.171 119 E HA 0.793 5.135 4.350 -0.013 0.000 0.271 119 E C -0.481 176.247 176.600 0.213 0.000 0.916 119 E CA -0.494 56.025 56.400 0.197 0.000 0.774 119 E CB 2.270 32.146 29.700 0.294 0.000 1.128 119 E HN 0.845 nan 8.360 nan 0.000 0.403 120 A N 3.325 126.230 122.820 0.142 0.000 2.475 120 A HA 0.525 4.838 4.320 -0.013 0.000 0.301 120 A C -0.781 176.826 177.584 0.038 0.000 1.059 120 A CA -0.750 51.361 52.037 0.123 0.000 0.710 120 A CB 0.846 19.902 19.000 0.093 0.000 1.288 120 A HN 0.595 nan 8.150 nan 0.000 0.408 121 L N 1.582 122.801 121.223 -0.007 0.000 2.456 121 L HA 0.330 4.662 4.340 -0.013 0.000 0.272 121 L C 0.539 177.390 176.870 -0.033 0.000 1.189 121 L CA 0.264 55.061 54.840 -0.070 0.000 0.846 121 L CB 0.921 42.887 42.059 -0.156 0.000 1.111 121 L HN 0.731 nan 8.230 nan 0.000 0.475 122 S N 2.023 117.711 115.700 -0.020 0.000 2.671 122 S HA 0.568 5.031 4.470 -0.013 0.000 0.299 122 S C -0.869 173.709 174.600 -0.037 0.000 1.116 122 S CA -0.673 57.529 58.200 0.003 0.000 0.912 122 S CB 2.090 65.338 63.200 0.080 0.000 1.130 122 S HN 0.371 nan 8.310 nan 0.000 0.501 123 L N 2.237 123.427 121.223 -0.055 0.000 2.349 123 L HA 0.571 4.903 4.340 -0.013 0.000 0.275 123 L C -1.251 175.608 176.870 -0.018 0.000 1.115 123 L CA 0.275 55.062 54.840 -0.087 0.000 0.820 123 L CB 0.080 42.061 42.059 -0.131 0.000 1.135 123 L HN 0.530 nan 8.230 nan 0.000 0.445 124 I N 5.815 126.336 120.570 -0.081 0.000 2.466 124 I HA 0.352 4.514 4.170 -0.013 0.000 0.289 124 I C -1.164 174.948 176.117 -0.009 0.000 1.026 124 I CA -0.832 60.412 61.300 -0.094 0.000 1.078 124 I CB 1.403 39.192 38.000 -0.351 0.000 1.249 124 I HN 0.629 nan 8.210 nan 0.000 0.429 125 Y N 4.222 124.577 120.300 0.091 0.000 2.570 125 Y HA 0.560 5.103 4.550 -0.013 0.000 0.345 125 Y C -0.797 175.350 175.900 0.412 0.000 1.014 125 Y CA -1.401 56.853 58.100 0.257 0.000 1.063 125 Y CB 1.052 39.569 38.460 0.095 0.000 1.272 125 Y HN 0.469 nan 8.280 nan 0.000 0.477 126 N N 2.457 121.360 118.700 0.338 0.000 2.408 126 N HA 0.154 4.886 4.740 -0.013 0.000 0.257 126 N C 0.053 175.576 175.510 0.022 0.000 1.064 126 N CA -0.094 52.981 53.050 0.040 0.000 0.952 126 N CB 1.262 39.696 38.487 -0.088 0.000 1.093 126 N HN 0.888 nan 8.380 nan 0.000 0.490 127 K N 1.738 122.052 120.400 -0.143 0.000 2.288 127 K HA -0.041 4.271 4.320 -0.013 0.000 0.201 127 K C 0.293 176.904 176.600 0.018 0.000 1.048 127 K CA 0.813 57.071 56.287 -0.050 0.000 0.956 127 K CB 0.359 32.776 32.500 -0.139 0.000 0.746 127 K HN 0.476 nan 8.250 nan 0.000 0.461 128 D N 0.186 120.576 120.400 -0.017 0.000 2.347 128 D HA -0.012 4.621 4.640 -0.013 0.000 0.215 128 D C 1.182 177.486 176.300 0.007 0.000 0.976 128 D CA 0.812 54.804 54.000 -0.014 0.000 0.884 128 D CB 0.358 41.133 40.800 -0.041 0.000 0.915 128 D HN 0.165 nan 8.370 nan 0.000 0.526 129 L N -1.320 119.925 121.223 0.035 0.000 2.717 129 L HA 0.200 4.533 4.340 -0.013 0.000 0.239 129 L C -0.413 176.505 176.870 0.079 0.000 1.086 129 L CA 0.016 54.885 54.840 0.047 0.000 0.897 129 L CB 0.908 42.989 42.059 0.036 0.000 1.214 129 L HN -0.140 nan 8.230 nan 0.000 0.508 130 L N 0.336 121.644 121.223 0.140 0.000 2.409 130 L HA 0.427 4.759 4.340 -0.013 0.000 0.272 130 L C -1.643 175.317 176.870 0.150 0.000 0.980 130 L CA -1.733 53.186 54.840 0.132 0.000 0.826 130 L CB 1.642 43.782 42.059 0.136 0.000 1.268 130 L HN -0.314 nan 8.230 nan 0.000 0.407 131 P HA -0.102 nan 4.420 nan 0.000 0.215 131 P C -0.354 176.971 177.300 0.042 0.000 1.157 131 P CA 1.286 64.417 63.100 0.052 0.000 0.868 131 P CB 0.207 31.911 31.700 0.007 0.000 0.788 132 N N -1.990 116.662 118.700 -0.080 0.000 2.494 132 N HA 0.290 5.022 4.740 -0.013 0.000 0.270 132 N C -3.402 171.821 175.510 -0.479 0.000 1.285 132 N CA -2.100 50.778 53.050 -0.287 0.000 0.812 132 N CB 1.421 39.800 38.487 -0.181 0.000 1.557 132 N HN -0.131 nan 8.380 nan 0.000 0.487 133 P HA 0.352 nan 4.420 nan 0.000 0.282 133 P C -2.566 174.540 177.300 -0.323 0.000 1.249 133 P CA -1.018 61.722 63.100 -0.600 0.000 0.806 133 P CB 0.173 31.437 31.700 -0.725 0.000 0.984 134 P HA 0.032 nan 4.420 nan 0.000 0.264 134 P C 0.590 177.778 177.300 -0.187 0.000 1.183 134 P CA 0.229 63.223 63.100 -0.176 0.000 0.763 134 P CB 0.970 32.578 31.700 -0.154 0.000 0.807 135 K N 0.591 120.907 120.400 -0.140 0.000 2.211 135 K HA -0.017 4.296 4.320 -0.013 0.000 0.203 135 K C 1.175 177.710 176.600 -0.110 0.000 1.050 135 K CA 1.171 57.387 56.287 -0.120 0.000 0.945 135 K CB -0.023 32.426 32.500 -0.085 0.000 0.732 135 K HN 0.677 nan 8.250 nan 0.000 0.451 136 T N -4.392 110.105 114.554 -0.095 0.000 2.907 136 T HA 0.183 4.525 4.350 -0.013 0.000 0.292 136 T C 0.182 174.860 174.700 -0.036 0.000 1.043 136 T CA -0.948 61.130 62.100 -0.038 0.000 1.003 136 T CB 1.036 69.906 68.868 0.004 0.000 1.084 136 T HN 0.177 nan 8.240 nan 0.000 0.483 137 W N 0.785 122.052 121.300 -0.054 0.000 2.402 137 W HA 0.091 4.743 4.660 -0.013 0.000 0.286 137 W C 2.049 178.617 176.519 0.081 0.000 1.221 137 W CA 0.765 58.083 57.345 -0.046 0.000 1.257 137 W CB -0.119 29.151 29.460 -0.316 0.000 1.120 137 W HN 0.805 nan 8.180 nan 0.000 0.551 138 E N 0.094 120.431 120.200 0.229 0.000 2.347 138 E HA -0.184 4.158 4.350 -0.013 0.000 0.196 138 E C 1.785 178.533 176.600 0.246 0.000 1.008 138 E CA 1.341 57.926 56.400 0.307 0.000 0.852 138 E CB -0.360 29.436 29.700 0.160 0.000 0.783 138 E HN 0.478 nan 8.360 nan 0.000 0.505 139 E N 0.222 120.508 120.200 0.143 0.000 2.479 139 E HA 0.017 4.359 4.350 -0.013 0.000 0.193 139 E C 1.534 178.163 176.600 0.048 0.000 1.049 139 E CA 0.038 56.482 56.400 0.072 0.000 0.870 139 E CB -0.013 29.697 29.700 0.018 0.000 0.944 139 E HN 0.276 nan 8.360 nan 0.000 0.492 140 I N 1.678 122.309 120.570 0.102 0.000 2.252 140 I HA -0.121 4.041 4.170 -0.013 0.000 0.245 140 I C -0.596 175.467 176.117 -0.090 0.000 1.102 140 I CA 0.676 62.007 61.300 0.051 0.000 1.385 140 I CB -0.987 37.100 38.000 0.145 0.000 1.064 140 I HN 0.091 nan 8.210 nan 0.000 0.414 141 P HA -0.217 nan 4.420 nan 0.000 0.215 141 P C 1.475 178.550 177.300 -0.374 0.000 1.157 141 P CA 1.976 64.711 63.100 -0.608 0.000 0.874 141 P CB -0.018 31.501 31.700 -0.302 0.000 0.790 142 A N -1.012 121.731 122.820 -0.129 0.000 1.930 142 A HA -0.147 4.165 4.320 -0.013 0.000 0.217 142 A C 2.138 179.697 177.584 -0.041 0.000 1.175 142 A CA 1.247 53.253 52.037 -0.053 0.000 0.627 142 A CB -1.636 17.358 19.000 -0.011 0.000 0.815 142 A HN 0.148 nan 8.150 nan 0.000 0.443 143 L N 0.273 121.471 121.223 -0.043 0.000 2.083 143 L HA -0.171 4.162 4.340 -0.013 0.000 0.209 143 L C 1.899 178.763 176.870 -0.010 0.000 1.083 143 L CA 2.646 57.474 54.840 -0.022 0.000 0.752 143 L CB -0.546 41.501 42.059 -0.020 0.000 0.899 143 L HN 0.499 nan 8.230 nan 0.000 0.433 144 D N -0.848 119.531 120.400 -0.036 0.000 2.117 144 D HA -0.241 4.391 4.640 -0.013 0.000 0.197 144 D C 2.249 178.588 176.300 0.065 0.000 0.987 144 D CA 1.322 55.336 54.000 0.024 0.000 0.829 144 D CB 0.016 40.836 40.800 0.034 0.000 0.961 144 D HN 0.269 nan 8.370 nan 0.000 0.460 145 K N 0.083 120.512 120.400 0.049 0.000 2.009 145 K HA -0.186 4.126 4.320 -0.013 0.000 0.210 145 K C 2.065 178.693 176.600 0.047 0.000 1.049 145 K CA 1.501 57.832 56.287 0.074 0.000 0.929 145 K CB 0.009 32.548 32.500 0.066 0.000 0.714 145 K HN 0.242 nan 8.250 nan 0.000 0.440 146 E N 0.556 120.774 120.200 0.029 0.000 2.023 146 E HA -0.241 4.101 4.350 -0.013 0.000 0.196 146 E C 2.170 178.787 176.600 0.028 0.000 1.003 146 E CA 1.516 57.931 56.400 0.024 0.000 0.809 146 E CB -0.253 29.457 29.700 0.015 0.000 0.755 146 E HN 0.274 nan 8.360 nan 0.000 0.449 147 L N 0.810 122.052 121.223 0.032 0.000 2.079 147 L HA -0.214 4.118 4.340 -0.013 0.000 0.210 147 L C 2.523 179.415 176.870 0.037 0.000 1.081 147 L CA 1.142 56.003 54.840 0.035 0.000 0.752 147 L CB -0.297 41.787 42.059 0.042 0.000 0.896 147 L HN 0.016 nan 8.230 nan 0.000 0.433 148 K N 0.158 120.587 120.400 0.047 0.000 2.113 148 K HA -0.163 4.149 4.320 -0.013 0.000 0.208 148 K C 2.037 178.657 176.600 0.032 0.000 1.047 148 K CA 1.447 57.761 56.287 0.046 0.000 0.928 148 K CB -0.339 32.198 32.500 0.062 0.000 0.716 148 K HN 0.310 nan 8.250 nan 0.000 0.446 149 A N 0.323 123.161 122.820 0.030 0.000 2.172 149 A HA -0.110 4.202 4.320 -0.013 0.000 0.216 149 A C 1.220 178.814 177.584 0.017 0.000 1.154 149 A CA 1.263 53.313 52.037 0.022 0.000 0.701 149 A CB -0.125 18.888 19.000 0.021 0.000 0.789 149 A HN 0.203 nan 8.150 nan 0.000 0.465 150 K N -1.486 118.924 120.400 0.018 0.000 2.440 150 K HA 0.318 4.630 4.320 -0.013 0.000 0.206 150 K C 0.832 177.439 176.600 0.012 0.000 1.025 150 K CA 0.366 56.661 56.287 0.013 0.000 1.135 150 K CB 0.307 32.814 32.500 0.012 0.000 0.856 150 K HN 0.524 nan 8.250 nan 0.000 0.502 151 G N 1.805 110.613 108.800 0.015 0.000 2.176 151 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.253 151 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.253 151 G C -0.058 174.851 174.900 0.015 0.000 0.979 151 G CA 0.182 45.289 45.100 0.012 0.000 0.641 151 G HN 0.257 nan 8.290 nan 0.000 0.530 152 K N -0.219 120.194 120.400 0.022 0.000 2.331 152 K HA 0.782 5.095 4.320 -0.013 0.000 0.238 152 K C 0.058 176.685 176.600 0.045 0.000 1.058 152 K CA -0.133 56.170 56.287 0.028 0.000 0.871 152 K CB 1.878 34.392 32.500 0.022 0.000 1.292 152 K HN 0.512 nan 8.250 nan 0.000 0.470 153 S N -1.259 114.475 115.700 0.057 0.000 2.677 153 S HA 0.569 5.031 4.470 -0.013 0.000 0.304 153 S C 0.550 175.204 174.600 0.089 0.000 1.108 153 S CA -0.460 57.787 58.200 0.079 0.000 0.944 153 S CB 1.737 64.988 63.200 0.085 0.000 1.127 153 S HN 0.650 nan 8.310 nan 0.000 0.511 154 A N 0.213 123.091 122.820 0.097 0.000 1.874 154 A HA 0.466 4.778 4.320 -0.013 0.000 0.214 154 A C 0.536 178.195 177.584 0.124 0.000 1.189 154 A CA 0.955 53.047 52.037 0.092 0.000 0.615 154 A CB -0.608 18.429 19.000 0.061 0.000 0.830 154 A HN 1.067 nan 8.150 nan 0.000 0.443 155 L N -1.036 120.278 121.223 0.152 0.000 2.493 155 L HA 0.704 5.037 4.340 -0.013 0.000 0.265 155 L C -1.264 175.744 176.870 0.230 0.000 0.954 155 L CA -0.146 54.815 54.840 0.201 0.000 0.844 155 L CB 1.804 43.994 42.059 0.218 0.000 1.302 155 L HN 0.306 nan 8.230 nan 0.000 0.405 156 M N 5.973 125.720 119.600 0.246 0.000 2.324 156 M HA 0.649 5.121 4.480 -0.013 0.000 0.288 156 M C -1.514 174.939 176.300 0.254 0.000 1.097 156 M CA -0.448 54.955 55.300 0.170 0.000 0.928 156 M CB 2.161 34.819 32.600 0.096 0.000 1.648 156 M HN 0.625 nan 8.290 nan 0.000 0.460 157 F N 0.028 119.983 119.950 0.007 0.000 2.817 157 F HA 0.523 5.042 4.527 -0.013 0.000 0.317 157 F C -0.988 174.736 175.800 -0.126 0.000 1.168 157 F CA -1.368 56.595 58.000 -0.061 0.000 0.911 157 F CB 0.832 39.867 39.000 0.059 0.000 1.337 157 F HN 0.472 nan 8.300 nan 0.000 0.464 158 N N 1.463 119.999 118.700 -0.274 0.000 2.429 158 N HA 0.178 4.911 4.740 -0.013 0.000 0.271 158 N C 0.211 175.561 175.510 -0.266 0.000 1.272 158 N CA 0.160 52.964 53.050 -0.411 0.000 0.921 158 N CB 0.335 38.338 38.487 -0.808 0.000 1.128 158 N HN 0.749 nan 8.380 nan 0.000 0.481 159 L N 2.029 123.095 121.223 -0.261 0.000 2.592 159 L HA 0.079 4.411 4.340 -0.013 0.000 0.227 159 L C 1.264 178.128 176.870 -0.009 0.000 1.127 159 L CA 0.173 54.915 54.840 -0.163 0.000 0.884 159 L CB 0.008 41.928 42.059 -0.231 0.000 1.065 159 L HN 0.535 nan 8.230 nan 0.000 0.457 160 Q N -0.361 119.443 119.800 0.007 0.000 2.376 160 Q HA 0.142 4.474 4.340 -0.013 0.000 0.206 160 Q C 0.279 176.352 176.000 0.122 0.000 0.921 160 Q CA 0.594 56.429 55.803 0.054 0.000 0.911 160 Q CB 0.564 29.324 28.738 0.038 0.000 1.032 160 Q HN 0.274 nan 8.270 nan 0.000 0.510 161 E N 1.661 121.979 120.200 0.196 0.000 2.145 161 E HA 0.174 4.517 4.350 -0.013 0.000 0.270 161 E C -1.801 175.048 176.600 0.414 0.000 0.906 161 E CA -2.058 54.515 56.400 0.288 0.000 0.761 161 E CB 1.910 31.843 29.700 0.387 0.000 1.116 161 E HN -0.085 nan 8.360 nan 0.000 0.408 162 P HA -0.177 nan 4.420 nan 0.000 0.225 162 P C 1.283 178.952 177.300 0.615 0.000 1.148 162 P CA 0.790 64.161 63.100 0.452 0.000 0.779 162 P CB 0.121 32.083 31.700 0.438 0.000 0.780 163 Y N 0.158 120.593 120.300 0.225 0.000 2.298 163 Y HA -0.185 4.358 4.550 -0.012 0.000 0.287 163 Y C 1.723 177.767 175.900 0.240 0.000 1.164 163 Y CA 1.556 59.729 58.100 0.122 0.000 1.229 163 Y CB -0.828 37.446 38.460 -0.310 0.000 0.977 163 Y HN -0.194 nan 8.280 nan 0.000 0.538 164 F N -1.516 118.660 119.950 0.377 0.000 2.582 164 F HA 0.013 4.531 4.527 -0.014 0.000 0.290 164 F C 2.471 178.503 175.800 0.387 0.000 1.115 164 F CA 1.166 59.375 58.000 0.348 0.000 1.445 164 F CB -0.601 38.735 39.000 0.560 0.000 1.126 164 F HN 0.026 nan 8.300 nan 0.000 0.574 165 T N -3.140 111.788 114.554 0.622 0.000 3.054 165 T HA -0.155 4.188 4.350 -0.013 0.000 0.259 165 T C 1.901 176.782 174.700 0.302 0.000 1.092 165 T CA 0.100 62.467 62.100 0.446 0.000 1.121 165 T CB -0.712 68.379 68.868 0.372 0.000 0.912 165 T HN 0.495 nan 8.240 nan 0.000 0.489 166 W N 3.009 124.451 121.300 0.236 0.000 2.338 166 W HA -0.071 4.582 4.660 -0.012 0.000 0.304 166 W C -1.682 174.869 176.519 0.053 0.000 1.212 166 W CA 1.160 58.627 57.345 0.203 0.000 1.264 166 W CB -1.071 28.648 29.460 0.433 0.000 1.142 166 W HN 0.294 nan 8.180 nan 0.000 0.512 167 P HA -0.218 nan 4.420 nan 0.000 0.216 167 P C 1.807 178.997 177.300 -0.183 0.000 1.150 167 P CA 1.532 64.572 63.100 -0.100 0.000 0.837 167 P CB -0.480 31.233 31.700 0.021 0.000 0.786 168 L N -0.822 120.273 121.223 -0.213 0.000 2.093 168 L HA -0.065 4.268 4.340 -0.013 0.000 0.208 168 L C 2.167 178.742 176.870 -0.491 0.000 1.085 168 L CA 1.641 56.189 54.840 -0.487 0.000 0.755 168 L CB -1.217 40.316 42.059 -0.876 0.000 0.904 168 L HN -0.122 nan 8.230 nan 0.000 0.435 169 I N -0.541 119.756 120.570 -0.455 0.000 2.315 169 I HA -0.211 3.952 4.170 -0.013 0.000 0.248 169 I C 2.441 178.208 176.117 -0.584 0.000 1.117 169 I CA 1.052 62.068 61.300 -0.473 0.000 1.404 169 I CB -0.554 37.210 38.000 -0.393 0.000 1.071 169 I HN 0.316 nan 8.210 nan 0.000 0.419 170 A N 0.707 123.023 122.820 -0.841 0.000 2.016 170 A HA 0.026 4.339 4.320 -0.013 0.000 0.217 170 A C 2.549 179.952 177.584 -0.303 0.000 1.162 170 A CA 1.215 52.831 52.037 -0.703 0.000 0.662 170 A CB -0.561 17.897 19.000 -0.904 0.000 0.812 170 A HN 0.384 nan 8.150 nan 0.000 0.450 171 A N 0.390 123.078 122.820 -0.220 0.000 1.881 171 A HA -0.291 4.021 4.320 -0.013 0.000 0.219 171 A C 1.740 179.323 177.584 -0.002 0.000 1.215 171 A CA 2.351 54.358 52.037 -0.050 0.000 0.648 171 A CB -0.645 18.393 19.000 0.062 0.000 0.832 171 A HN 0.478 nan 8.150 nan 0.000 0.455 172 D N -2.847 117.583 120.400 0.050 0.000 2.358 172 D HA 0.367 4.999 4.640 -0.013 0.000 0.224 172 D C 0.814 177.113 176.300 -0.002 0.000 1.123 172 D CA 1.054 55.060 54.000 0.010 0.000 0.833 172 D CB 0.011 40.833 40.800 0.036 0.000 0.946 172 D HN 0.568 nan 8.370 nan 0.000 0.505 173 G N -1.229 107.562 108.800 -0.016 0.000 2.613 173 G HA2 -0.058 3.894 3.960 -0.013 0.000 0.199 173 G HA3 -0.058 3.894 3.960 -0.013 0.000 0.199 173 G C 0.733 175.662 174.900 0.048 0.000 0.991 173 G CA -0.244 44.873 45.100 0.029 0.000 0.756 173 G HN 0.508 nan 8.290 nan 0.000 0.515 174 G N 0.395 109.143 108.800 -0.087 0.000 2.491 174 G HA2 0.608 4.561 3.960 -0.013 0.000 0.238 174 G HA3 0.608 4.561 3.960 -0.013 0.000 0.238 174 G C -0.284 174.620 174.900 0.007 0.000 1.277 174 G CA 0.710 45.710 45.100 -0.166 0.000 0.851 174 G HN 1.604 nan 8.290 nan 0.000 0.573 175 Y N -1.544 118.844 120.300 0.147 0.000 2.558 175 Y HA 0.676 5.219 4.550 -0.013 0.000 0.333 175 Y C 0.441 176.550 175.900 0.348 0.000 1.125 175 Y CA -0.823 57.454 58.100 0.295 0.000 1.039 175 Y CB 0.918 39.471 38.460 0.156 0.000 1.331 175 Y HN 0.642 nan 8.280 nan 0.000 0.456 176 A N 1.999 125.029 122.820 0.351 0.000 1.862 176 A HA 0.399 4.712 4.320 -0.013 0.000 0.211 176 A C -0.444 176.830 177.584 -0.518 0.000 1.220 176 A CA 0.939 52.714 52.037 -0.437 0.000 0.616 176 A CB -0.125 17.905 19.000 -1.616 0.000 0.878 176 A HN 0.550 nan 8.150 nan 0.000 0.453 177 F N -0.298 119.697 119.950 0.075 0.000 2.539 177 F HA 0.471 4.990 4.527 -0.013 0.000 0.328 177 F C -0.128 175.923 175.800 0.417 0.000 1.148 177 F CA -1.197 56.918 58.000 0.192 0.000 0.940 177 F CB 1.756 40.740 39.000 -0.026 0.000 1.194 177 F HN 0.027 nan 8.300 nan 0.000 0.438 178 K N 3.353 124.072 120.400 0.531 0.000 2.383 178 K HA 0.108 4.421 4.320 -0.013 0.000 0.286 178 K C -1.426 175.333 176.600 0.264 0.000 1.051 178 K CA 0.113 56.553 56.287 0.255 0.000 0.974 178 K CB 0.084 32.645 32.500 0.101 0.000 0.968 178 K HN 0.579 nan 8.250 nan 0.000 0.475 179 Y N 3.373 123.682 120.300 0.015 0.000 2.327 179 Y HA 0.311 4.853 4.550 -0.013 0.000 0.336 179 Y C -0.776 175.031 175.900 -0.155 0.000 1.035 179 Y CA -0.232 57.722 58.100 -0.244 0.000 1.165 179 Y CB 1.010 39.188 38.460 -0.471 0.000 1.181 179 Y HN 0.787 nan 8.280 nan 0.000 0.494 180 E N 4.876 124.765 120.200 -0.518 0.000 2.311 180 E HA 0.292 4.634 4.350 -0.013 0.000 0.281 180 E C -0.990 175.378 176.600 -0.388 0.000 0.905 180 E CA -0.515 55.710 56.400 -0.292 0.000 0.778 180 E CB 0.600 30.214 29.700 -0.143 0.000 1.240 180 E HN 0.638 nan 8.360 nan 0.000 0.410 181 N N 3.429 121.975 118.700 -0.256 0.000 2.740 181 N HA -0.201 4.532 4.740 -0.013 0.000 0.248 181 N C 0.481 175.834 175.510 -0.261 0.000 1.062 181 N CA 1.734 54.667 53.050 -0.196 0.000 0.704 181 N CB -1.288 37.117 38.487 -0.137 0.000 0.968 181 N HN 1.207 nan 8.380 nan 0.000 0.547 182 G N -0.956 107.612 108.800 -0.387 0.000 2.136 182 G HA2 -0.326 3.627 3.960 -0.013 0.000 0.242 182 G HA3 -0.326 3.627 3.960 -0.013 0.000 0.242 182 G C -0.112 174.514 174.900 -0.456 0.000 0.989 182 G CA 0.806 45.740 45.100 -0.276 0.000 0.682 182 G HN 0.727 nan 8.290 nan 0.000 0.522 183 K N -0.580 119.292 120.400 -0.881 0.000 2.561 183 K HA 0.469 4.781 4.320 -0.013 0.000 0.254 183 K C -0.520 175.667 176.600 -0.690 0.000 0.942 183 K CA -1.025 54.924 56.287 -0.563 0.000 0.818 183 K CB 0.959 33.303 32.500 -0.261 0.000 1.306 183 K HN 0.024 nan 8.250 nan 0.000 0.435 184 Y N 1.976 122.183 120.300 -0.155 0.000 2.802 184 Y HA -0.077 4.466 4.550 -0.012 0.000 0.333 184 Y C 0.629 176.494 175.900 -0.058 0.000 1.244 184 Y CA 0.482 58.575 58.100 -0.012 0.000 1.558 184 Y CB 0.232 38.713 38.460 0.036 0.000 1.233 184 Y HN 0.455 nan 8.280 nan 0.000 0.547 185 D N 4.895 125.379 120.400 0.140 0.000 2.393 185 D HA 0.068 4.700 4.640 -0.013 0.000 0.232 185 D C 0.886 177.316 176.300 0.217 0.000 1.192 185 D CA -0.318 53.754 54.000 0.119 0.000 0.882 185 D CB 0.206 41.063 40.800 0.095 0.000 1.038 185 D HN 0.601 nan 8.370 nan 0.000 0.499 186 I N 0.562 121.211 120.570 0.131 0.000 3.176 186 I HA -0.023 4.139 4.170 -0.013 0.000 0.275 186 I C 1.239 177.523 176.117 0.278 0.000 1.298 186 I CA 0.477 61.874 61.300 0.162 0.000 1.445 186 I CB 0.032 38.018 38.000 -0.023 0.000 1.075 186 I HN 0.039 nan 8.210 nan 0.000 0.482 187 K N 0.587 121.106 120.400 0.198 0.000 2.379 187 K HA 0.047 4.359 4.320 -0.013 0.000 0.194 187 K C 0.212 176.921 176.600 0.181 0.000 1.031 187 K CA 0.235 56.623 56.287 0.168 0.000 1.037 187 K CB 0.111 32.678 32.500 0.112 0.000 0.824 187 K HN 0.211 nan 8.250 nan 0.000 0.516 188 D N 1.421 121.960 120.400 0.232 0.000 2.493 188 D HA 0.104 4.736 4.640 -0.013 0.000 0.235 188 D C -1.242 175.261 176.300 0.339 0.000 1.117 188 D CA -0.347 53.805 54.000 0.254 0.000 0.930 188 D CB 0.574 41.509 40.800 0.226 0.000 1.010 188 D HN -0.278 nan 8.370 nan 0.000 0.514 189 V N 2.605 122.637 119.914 0.196 0.000 2.472 189 V HA 0.581 4.693 4.120 -0.013 0.000 0.290 189 V C 1.393 177.358 176.094 -0.215 0.000 1.037 189 V CA -0.504 61.803 62.300 0.012 0.000 0.908 189 V CB 1.913 33.715 31.823 -0.036 0.000 0.985 189 V HN 0.627 nan 8.190 nan 0.000 0.454 190 G N 2.658 111.097 108.800 -0.602 0.000 3.502 190 G HA2 0.143 4.095 3.960 -0.013 0.000 0.267 190 G HA3 0.143 4.095 3.960 -0.013 0.000 0.267 190 G C 0.764 175.385 174.900 -0.464 0.000 1.090 190 G CA 0.114 44.427 45.100 -1.311 0.000 0.795 190 G HN 0.549 nan 8.290 nan 0.000 0.535 191 V N 0.155 119.991 119.914 -0.131 0.000 3.573 191 V HA 0.037 4.149 4.120 -0.013 0.000 0.270 191 V C 1.286 177.378 176.094 -0.003 0.000 1.221 191 V CA 1.556 63.891 62.300 0.057 0.000 1.163 191 V CB 0.312 32.227 31.823 0.154 0.000 0.847 191 V HN 0.342 nan 8.190 nan 0.000 0.468 192 D N -0.084 120.283 120.400 -0.055 0.000 2.620 192 D HA 0.098 4.730 4.640 -0.013 0.000 0.260 192 D C 0.415 176.698 176.300 -0.029 0.000 1.367 192 D CA -0.204 53.781 54.000 -0.025 0.000 0.805 192 D CB 0.111 40.907 40.800 -0.006 0.000 1.096 192 D HN 0.546 nan 8.370 nan 0.000 0.488 193 N N -0.460 118.208 118.700 -0.053 0.000 2.448 193 N HA 0.356 5.089 4.740 -0.013 0.000 0.274 193 N C 1.424 176.932 175.510 -0.003 0.000 1.239 193 N CA -0.014 53.024 53.050 -0.019 0.000 0.982 193 N CB 0.183 38.663 38.487 -0.011 0.000 1.199 193 N HN -0.145 nan 8.380 nan 0.000 0.576 194 A N -0.522 122.307 122.820 0.014 0.000 1.958 194 A HA -0.099 4.213 4.320 -0.013 0.000 0.221 194 A C 1.955 179.553 177.584 0.022 0.000 1.178 194 A CA 2.314 54.363 52.037 0.020 0.000 0.642 194 A CB -1.692 17.320 19.000 0.021 0.000 0.816 194 A HN 0.821 nan 8.150 nan 0.000 0.453 195 G N -1.255 107.553 108.800 0.014 0.000 2.408 195 G HA2 0.153 4.105 3.960 -0.013 0.000 0.215 195 G HA3 0.153 4.105 3.960 -0.013 0.000 0.215 195 G C 1.728 176.622 174.900 -0.010 0.000 1.156 195 G CA 1.143 46.253 45.100 0.018 0.000 0.793 195 G HN 0.796 nan 8.290 nan 0.000 0.535 196 A N 1.174 123.961 122.820 -0.055 0.000 1.883 196 A HA -0.040 4.272 4.320 -0.013 0.000 0.217 196 A C 2.279 179.835 177.584 -0.047 0.000 1.186 196 A CA 2.020 54.003 52.037 -0.089 0.000 0.624 196 A CB -0.383 18.570 19.000 -0.078 0.000 0.822 196 A HN 0.362 nan 8.150 nan 0.000 0.444 197 K N -0.371 120.023 120.400 -0.010 0.000 2.097 197 K HA -0.036 4.276 4.320 -0.013 0.000 0.206 197 K C 2.305 178.926 176.600 0.035 0.000 1.049 197 K CA 1.053 57.346 56.287 0.010 0.000 0.933 197 K CB -0.315 32.197 32.500 0.020 0.000 0.717 197 K HN 0.457 nan 8.250 nan 0.000 0.442 198 A N 1.167 124.033 122.820 0.078 0.000 1.877 198 A HA -0.092 4.220 4.320 -0.013 0.000 0.216 198 A C 2.425 180.094 177.584 0.142 0.000 1.186 198 A CA 1.964 54.117 52.037 0.193 0.000 0.620 198 A CB -1.239 17.922 19.000 0.268 0.000 0.822 198 A HN 0.419 nan 8.150 nan 0.000 0.443 199 G N -0.408 108.362 108.800 -0.049 0.000 2.404 199 G HA2 -0.103 3.849 3.960 -0.013 0.000 0.215 199 G HA3 -0.103 3.849 3.960 -0.013 0.000 0.215 199 G C 1.478 176.174 174.900 -0.340 0.000 1.174 199 G CA 1.125 45.914 45.100 -0.517 0.000 0.780 199 G HN 0.417 nan 8.290 nan 0.000 0.537 200 L N 1.259 122.382 121.223 -0.168 0.000 2.042 200 L HA -0.063 4.270 4.340 -0.013 0.000 0.210 200 L C 2.963 179.796 176.870 -0.061 0.000 1.076 200 L CA 2.532 57.316 54.840 -0.094 0.000 0.749 200 L CB -1.078 40.959 42.059 -0.037 0.000 0.893 200 L HN 0.219 nan 8.230 nan 0.000 0.432 201 T N -0.788 113.753 114.554 -0.023 0.000 2.720 201 T HA -0.254 4.088 4.350 -0.013 0.000 0.268 201 T C 1.683 176.385 174.700 0.004 0.000 1.037 201 T CA 1.862 63.968 62.100 0.010 0.000 1.144 201 T CB -0.616 68.286 68.868 0.056 0.000 0.864 201 T HN 0.366 nan 8.240 nan 0.000 0.444 202 F N 1.185 121.044 119.950 -0.151 0.000 2.069 202 F HA -0.096 4.423 4.527 -0.013 0.000 0.298 202 F C 2.100 177.808 175.800 -0.154 0.000 1.113 202 F CA 1.045 58.939 58.000 -0.176 0.000 1.214 202 F CB -0.403 38.325 39.000 -0.454 0.000 0.978 202 F HN 0.026 nan 8.300 nan 0.000 0.474 203 L N -0.248 120.903 121.223 -0.121 0.000 1.989 203 L HA -0.221 4.111 4.340 -0.013 0.000 0.211 203 L C 2.250 179.060 176.870 -0.099 0.000 1.071 203 L CA 1.637 56.416 54.840 -0.102 0.000 0.749 203 L CB -0.724 41.289 42.059 -0.077 0.000 0.890 203 L HN 0.042 nan 8.230 nan 0.000 0.431 204 V N -0.182 119.682 119.914 -0.084 0.000 2.392 204 V HA -0.315 3.797 4.120 -0.013 0.000 0.249 204 V C 2.219 178.258 176.094 -0.091 0.000 1.059 204 V CA 1.950 64.210 62.300 -0.067 0.000 1.051 204 V CB -0.814 30.984 31.823 -0.042 0.000 0.658 204 V HN 0.503 nan 8.190 nan 0.000 0.455 205 D N 0.090 120.409 120.400 -0.135 0.000 2.097 205 D HA -0.141 4.491 4.640 -0.013 0.000 0.195 205 D C 2.162 178.368 176.300 -0.155 0.000 0.989 205 D CA 1.202 55.108 54.000 -0.157 0.000 0.827 205 D CB -0.347 40.333 40.800 -0.199 0.000 0.966 205 D HN 0.331 nan 8.370 nan 0.000 0.456 206 L N 0.356 121.458 121.223 -0.203 0.000 2.043 206 L HA -0.214 4.118 4.340 -0.013 0.000 0.212 206 L C 2.482 179.330 176.870 -0.038 0.000 1.075 206 L CA 0.922 55.737 54.840 -0.042 0.000 0.752 206 L CB -0.370 41.685 42.059 -0.007 0.000 0.891 206 L HN 0.067 nan 8.230 nan 0.000 0.432 207 I N -0.437 120.096 120.570 -0.062 0.000 2.163 207 I HA -0.303 3.859 4.170 -0.013 0.000 0.240 207 I C 2.684 178.747 176.117 -0.090 0.000 1.081 207 I CA 1.294 62.554 61.300 -0.066 0.000 1.353 207 I CB -0.353 37.614 38.000 -0.055 0.000 1.054 207 I HN 0.195 nan 8.210 nan 0.000 0.407 208 K N 1.428 121.776 120.400 -0.085 0.000 2.074 208 K HA -0.229 4.083 4.320 -0.013 0.000 0.209 208 K C 1.357 177.883 176.600 -0.123 0.000 1.048 208 K CA 2.250 58.486 56.287 -0.085 0.000 0.926 208 K CB -0.237 32.224 32.500 -0.065 0.000 0.713 208 K HN 0.397 nan 8.250 nan 0.000 0.444 209 N N 0.249 118.844 118.700 -0.174 0.000 2.449 209 N HA 0.028 4.761 4.740 -0.013 0.000 0.191 209 N C -0.618 174.537 175.510 -0.592 0.000 1.161 209 N CA 0.156 53.022 53.050 -0.306 0.000 0.863 209 N CB 0.331 38.697 38.487 -0.201 0.000 0.980 209 N HN 0.144 nan 8.380 nan 0.000 0.458 210 K N -0.718 119.455 120.400 -0.378 0.000 3.339 210 K HA -0.201 4.111 4.320 -0.013 0.000 0.299 210 K C -0.217 176.218 176.600 -0.275 0.000 1.270 210 K CA 0.374 56.500 56.287 -0.269 0.000 0.875 210 K CB -1.379 31.004 32.500 -0.194 0.000 1.298 210 K HN 0.461 nan 8.250 nan 0.000 0.485 211 H N -0.828 118.241 119.070 -0.001 0.000 2.512 211 H HA 0.195 4.743 4.556 -0.013 0.000 0.279 211 H C 0.930 176.278 175.328 0.033 0.000 0.999 211 H CA 0.835 56.896 56.048 0.023 0.000 1.283 211 H CB 0.243 30.026 29.762 0.034 0.000 1.421 211 H HN 0.261 nan 8.280 nan 0.000 0.554 212 M N 0.098 119.744 119.600 0.076 0.000 2.631 212 M HA 0.247 4.719 4.480 -0.013 0.000 0.288 212 M C -0.515 175.769 176.300 -0.026 0.000 1.260 212 M CA -0.840 54.477 55.300 0.028 0.000 0.842 212 M CB 2.803 35.416 32.600 0.022 0.000 1.743 212 M HN -0.144 nan 8.290 nan 0.000 0.461 213 N N 0.439 119.111 118.700 -0.046 0.000 2.392 213 N HA 0.456 5.188 4.740 -0.013 0.000 0.283 213 N C 0.266 175.735 175.510 -0.068 0.000 1.003 213 N CA 0.022 53.041 53.050 -0.051 0.000 0.892 213 N CB 1.966 40.430 38.487 -0.039 0.000 1.193 213 N HN 0.815 nan 8.380 nan 0.000 0.487 214 A N 3.098 125.884 122.820 -0.056 0.000 2.042 214 A HA -0.187 4.125 4.320 -0.013 0.000 0.222 214 A C 1.090 178.642 177.584 -0.053 0.000 1.167 214 A CA 1.654 53.659 52.037 -0.053 0.000 0.649 214 A CB -0.129 18.849 19.000 -0.035 0.000 0.809 214 A HN 0.748 nan 8.150 nan 0.000 0.457 215 D N -0.702 119.670 120.400 -0.047 0.000 2.350 215 D HA 0.050 4.682 4.640 -0.013 0.000 0.213 215 D C 0.148 176.419 176.300 -0.048 0.000 1.031 215 D CA 0.404 54.382 54.000 -0.037 0.000 0.861 215 D CB -0.258 40.527 40.800 -0.025 0.000 0.926 215 D HN 0.275 nan 8.370 nan 0.000 0.520 216 T N 2.448 116.955 114.554 -0.078 0.000 2.902 216 T HA 0.186 4.528 4.350 -0.013 0.000 0.301 216 T C 0.276 174.911 174.700 -0.109 0.000 1.012 216 T CA -0.033 62.008 62.100 -0.097 0.000 1.151 216 T CB 0.905 69.684 68.868 -0.147 0.000 0.946 216 T HN 0.224 nan 8.240 nan 0.000 0.542 217 D N 1.094 121.447 120.400 -0.078 0.000 2.801 217 D HA 0.173 4.805 4.640 -0.013 0.000 0.277 217 D C 0.933 177.196 176.300 -0.062 0.000 1.125 217 D CA -0.919 53.047 54.000 -0.057 0.000 1.102 217 D CB 0.020 40.822 40.800 0.004 0.000 1.400 217 D HN 0.333 nan 8.370 nan 0.000 0.601 218 Y N 0.568 120.802 120.300 -0.109 0.000 2.089 218 Y HA -0.207 4.336 4.550 -0.012 0.000 0.282 218 Y C 2.668 178.564 175.900 -0.007 0.000 1.139 218 Y CA 3.556 61.606 58.100 -0.084 0.000 1.123 218 Y CB -0.346 38.100 38.460 -0.024 0.000 0.980 218 Y HN 0.441 nan 8.280 nan 0.000 0.493 219 S N -0.126 115.685 115.700 0.185 0.000 2.383 219 S HA -0.202 4.261 4.470 -0.013 0.000 0.227 219 S C 2.028 176.639 174.600 0.018 0.000 1.026 219 S CA 1.470 59.744 58.200 0.124 0.000 0.981 219 S CB -1.112 62.184 63.200 0.160 0.000 0.818 219 S HN 0.538 nan 8.310 nan 0.000 0.472 220 I N 2.396 122.968 120.570 0.004 0.000 2.151 220 I HA -0.217 3.945 4.170 -0.013 0.000 0.243 220 I C 3.088 179.186 176.117 -0.031 0.000 1.080 220 I CA 1.473 62.766 61.300 -0.012 0.000 1.339 220 I CB -0.649 37.339 38.000 -0.019 0.000 1.039 220 I HN 0.468 nan 8.210 nan 0.000 0.409 221 A N -0.208 122.564 122.820 -0.080 0.000 1.968 221 A HA -0.224 4.089 4.320 -0.013 0.000 0.217 221 A C 2.300 179.855 177.584 -0.049 0.000 1.169 221 A CA 1.602 53.599 52.037 -0.066 0.000 0.638 221 A CB -0.527 18.409 19.000 -0.107 0.000 0.812 221 A HN 0.500 nan 8.150 nan 0.000 0.446 222 E N -0.006 120.109 120.200 -0.143 0.000 2.047 222 E HA -0.096 4.247 4.350 -0.013 0.000 0.191 222 E C 2.140 178.756 176.600 0.027 0.000 0.987 222 E CA 0.950 57.292 56.400 -0.097 0.000 0.799 222 E CB -0.237 29.360 29.700 -0.173 0.000 0.752 222 E HN 0.513 nan 8.360 nan 0.000 0.449 223 A N 1.219 124.049 122.820 0.018 0.000 1.902 223 A HA -0.102 4.210 4.320 -0.013 0.000 0.217 223 A C 2.369 179.971 177.584 0.030 0.000 1.181 223 A CA 1.813 53.868 52.037 0.029 0.000 0.623 223 A CB -0.737 18.277 19.000 0.023 0.000 0.818 223 A HN 0.416 nan 8.150 nan 0.000 0.443 224 A N -1.169 121.675 122.820 0.040 0.000 1.855 224 A HA -0.024 4.289 4.320 -0.013 0.000 0.215 224 A C 2.096 179.712 177.584 0.053 0.000 1.191 224 A CA 1.554 53.616 52.037 0.042 0.000 0.613 224 A CB -0.768 18.262 19.000 0.049 0.000 0.829 224 A HN 0.657 nan 8.150 nan 0.000 0.442 225 F N 1.481 121.418 119.950 -0.021 0.000 2.102 225 F HA -0.208 4.311 4.527 -0.013 0.000 0.298 225 F C 1.882 177.663 175.800 -0.032 0.000 1.105 225 F CA 2.109 60.097 58.000 -0.020 0.000 1.239 225 F CB -0.195 38.788 39.000 -0.029 0.000 0.991 225 F HN 0.221 nan 8.300 nan 0.000 0.474 226 N N 0.502 119.228 118.700 0.043 0.000 2.364 226 N HA -0.126 4.606 4.740 -0.013 0.000 0.183 226 N C 1.296 176.737 175.510 -0.115 0.000 1.022 226 N CA 1.129 54.146 53.050 -0.054 0.000 0.883 226 N CB -0.306 38.205 38.487 0.039 0.000 0.965 226 N HN 0.407 nan 8.380 nan 0.000 0.438 227 K N -0.704 119.639 120.400 -0.096 0.000 2.367 227 K HA 0.183 4.496 4.320 -0.013 0.000 0.194 227 K C 0.510 177.040 176.600 -0.117 0.000 1.027 227 K CA 0.324 56.563 56.287 -0.080 0.000 1.075 227 K CB 0.545 33.021 32.500 -0.039 0.000 0.845 227 K HN 0.168 nan 8.250 nan 0.000 0.529 228 G N 2.061 110.741 108.800 -0.199 0.000 2.149 228 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.235 228 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.235 228 G C 0.296 175.124 174.900 -0.120 0.000 1.018 228 G CA 0.275 45.248 45.100 -0.211 0.000 0.728 228 G HN 0.415 nan 8.290 nan 0.000 0.508 229 E N -0.997 119.154 120.200 -0.082 0.000 2.276 229 E HA 0.150 4.492 4.350 -0.013 0.000 0.193 229 E C 1.060 177.663 176.600 0.005 0.000 0.983 229 E CA 0.949 57.333 56.400 -0.026 0.000 0.861 229 E CB 0.539 30.235 29.700 -0.007 0.000 0.817 229 E HN 0.314 nan 8.360 nan 0.000 0.485 230 T N -1.160 113.406 114.554 0.019 0.000 2.876 230 T HA 0.472 4.814 4.350 -0.013 0.000 0.289 230 T C 0.364 175.144 174.700 0.135 0.000 1.014 230 T CA -0.257 61.903 62.100 0.099 0.000 0.986 230 T CB 1.656 70.618 68.868 0.157 0.000 1.021 230 T HN 0.011 nan 8.240 nan 0.000 0.458 231 A N 4.549 127.464 122.820 0.159 0.000 2.067 231 A HA 0.395 4.707 4.320 -0.013 0.000 0.217 231 A C 0.792 178.615 177.584 0.398 0.000 1.156 231 A CA 0.810 52.966 52.037 0.198 0.000 0.683 231 A CB -0.202 18.884 19.000 0.143 0.000 0.808 231 A HN 0.741 nan 8.150 nan 0.000 0.455 232 M N -2.125 117.709 119.600 0.391 0.000 2.531 232 M HA 0.447 4.920 4.480 -0.013 0.000 0.286 232 M C -0.643 175.741 176.300 0.139 0.000 1.232 232 M CA -0.207 55.259 55.300 0.277 0.000 0.877 232 M CB 2.614 35.281 32.600 0.113 0.000 1.726 232 M HN 0.071 nan 8.290 nan 0.000 0.463 233 T N 1.106 115.532 114.554 -0.214 0.000 2.812 233 T HA 0.804 5.146 4.350 -0.013 0.000 0.294 233 T C -1.859 172.739 174.700 -0.170 0.000 1.159 233 T CA -0.537 61.455 62.100 -0.180 0.000 1.008 233 T CB 1.400 70.070 68.868 -0.329 0.000 1.289 233 T HN 0.554 nan 8.240 nan 0.000 0.514 234 I N 3.471 124.016 120.570 -0.041 0.000 2.418 234 I HA 0.564 4.726 4.170 -0.013 0.000 0.287 234 I C -0.151 176.072 176.117 0.178 0.000 1.008 234 I CA -0.637 60.638 61.300 -0.041 0.000 1.104 234 I CB 1.627 39.468 38.000 -0.265 0.000 1.264 234 I HN 0.476 nan 8.210 nan 0.000 0.438 235 N N 2.996 121.739 118.700 0.070 0.000 3.179 235 N HA 0.590 5.322 4.740 -0.013 0.000 0.250 235 N C -1.076 174.299 175.510 -0.226 0.000 1.507 235 N CA -0.393 52.709 53.050 0.087 0.000 0.883 235 N CB 2.320 40.813 38.487 0.011 0.000 1.435 235 N HN 0.643 nan 8.380 nan 0.000 0.532 236 G N -0.143 108.183 108.800 -0.791 0.000 2.735 236 G HA2 0.517 4.469 3.960 -0.013 0.000 0.301 236 G HA3 0.517 4.469 3.960 -0.013 0.000 0.301 236 G C -1.994 171.878 174.900 -1.714 0.000 1.279 236 G CA -1.191 43.126 45.100 -1.304 0.000 1.019 236 G HN 0.320 nan 8.290 nan 0.000 0.497 237 P HA -0.164 nan 4.420 nan 0.000 0.216 237 P C 1.502 177.980 177.300 -1.369 0.000 1.154 237 P CA 2.113 63.977 63.100 -2.059 0.000 0.865 237 P CB -0.064 30.920 31.700 -1.194 0.000 0.789 238 W N -0.087 120.916 121.300 -0.494 0.000 2.341 238 W HA -0.083 4.571 4.660 -0.010 0.000 0.283 238 W C 1.925 178.342 176.519 -0.170 0.000 1.215 238 W CA 1.080 58.266 57.345 -0.265 0.000 1.211 238 W CB -1.968 27.390 29.460 -0.171 0.000 1.131 238 W HN -0.119 nan 8.180 nan 0.000 0.552 239 A N -0.094 122.403 122.820 -0.537 0.000 2.123 239 A HA 0.028 4.340 4.320 -0.013 0.000 0.214 239 A C 1.592 179.167 177.584 -0.015 0.000 1.152 239 A CA 0.842 52.789 52.037 -0.150 0.000 0.728 239 A CB -1.145 17.738 19.000 -0.196 0.000 0.814 239 A HN 0.407 nan 8.150 nan 0.000 0.464 240 W N 0.673 121.886 121.300 -0.145 0.000 2.363 240 W HA -0.095 4.558 4.660 -0.012 0.000 0.296 240 W C 2.490 178.978 176.519 -0.050 0.000 1.212 240 W CA 0.610 57.881 57.345 -0.124 0.000 1.260 240 W CB -1.576 27.898 29.460 0.022 0.000 1.131 240 W HN 0.319 nan 8.180 nan 0.000 0.530 241 S N 0.839 116.666 115.700 0.211 0.000 2.369 241 S HA -0.245 4.217 4.470 -0.013 0.000 0.225 241 S C 1.691 176.350 174.600 0.099 0.000 1.043 241 S CA 1.979 60.264 58.200 0.140 0.000 1.074 241 S CB -0.569 62.685 63.200 0.090 0.000 0.962 241 S HN 0.254 nan 8.310 nan 0.000 0.433 242 N N 1.234 119.982 118.700 0.081 0.000 2.223 242 N HA 0.010 4.743 4.740 -0.013 0.000 0.185 242 N C 1.637 177.172 175.510 0.041 0.000 1.016 242 N CA 0.917 54.005 53.050 0.064 0.000 0.863 242 N CB -0.475 38.060 38.487 0.080 0.000 0.983 242 N HN 0.483 nan 8.380 nan 0.000 0.429 243 I N 0.790 121.360 120.570 0.000 0.000 2.233 243 I HA -0.192 3.970 4.170 -0.013 0.000 0.243 243 I C 1.447 177.576 176.117 0.019 0.000 1.093 243 I CA 0.950 62.202 61.300 -0.081 0.000 1.380 243 I CB -0.389 37.331 38.000 -0.466 0.000 1.067 243 I HN -0.085 nan 8.210 nan 0.000 0.413 244 D N 1.097 121.569 120.400 0.119 0.000 2.149 244 D HA -0.180 4.452 4.640 -0.013 0.000 0.194 244 D C 2.192 178.551 176.300 0.099 0.000 1.001 244 D CA 1.916 56.022 54.000 0.178 0.000 0.849 244 D CB -0.587 40.317 40.800 0.173 0.000 0.939 244 D HN 0.297 nan 8.370 nan 0.000 0.449 245 T N -0.117 114.480 114.554 0.072 0.000 2.915 245 T HA -0.101 4.241 4.350 -0.013 0.000 0.269 245 T C 1.941 176.663 174.700 0.036 0.000 1.071 245 T CA 1.360 63.490 62.100 0.050 0.000 1.132 245 T CB -0.177 68.717 68.868 0.044 0.000 0.878 245 T HN 0.242 nan 8.240 nan 0.000 0.479 246 S N 1.782 117.501 115.700 0.031 0.000 2.561 246 S HA -0.008 4.454 4.470 -0.013 0.000 0.225 246 S C 1.261 175.860 174.600 -0.002 0.000 0.977 246 S CA 0.916 59.121 58.200 0.009 0.000 0.926 246 S CB -0.578 62.617 63.200 -0.008 0.000 0.769 246 S HN 0.695 nan 8.310 nan 0.000 0.533 247 K N -0.839 119.570 120.400 0.015 0.000 3.446 247 K HA -0.164 4.149 4.320 -0.013 0.000 0.312 247 K C -0.932 175.651 176.600 -0.027 0.000 1.329 247 K CA 0.904 57.190 56.287 -0.003 0.000 0.935 247 K CB -2.511 29.981 32.500 -0.013 0.000 1.281 247 K HN 0.322 nan 8.250 nan 0.000 0.457 248 V N 2.073 121.966 119.914 -0.035 0.000 2.546 248 V HA 0.180 4.292 4.120 -0.013 0.000 0.284 248 V C 0.351 176.482 176.094 0.061 0.000 1.050 248 V CA -0.258 62.004 62.300 -0.064 0.000 0.981 248 V CB 1.237 32.932 31.823 -0.213 0.000 0.990 248 V HN 0.343 nan 8.190 nan 0.000 0.474 249 N N 4.379 123.085 118.700 0.011 0.000 2.419 249 N HA 0.540 5.272 4.740 -0.013 0.000 0.264 249 N C -1.148 174.351 175.510 -0.018 0.000 1.031 249 N CA -0.524 52.521 53.050 -0.008 0.000 0.951 249 N CB 0.834 39.276 38.487 -0.075 0.000 1.101 249 N HN 0.735 nan 8.380 nan 0.000 0.488 250 Y N -0.715 119.481 120.300 -0.173 0.000 2.570 250 Y HA 0.855 5.398 4.550 -0.012 0.000 0.345 250 Y C -0.105 175.572 175.900 -0.371 0.000 1.014 250 Y CA -1.594 56.374 58.100 -0.220 0.000 1.063 250 Y CB 1.011 39.481 38.460 0.016 0.000 1.272 250 Y HN 0.359 nan 8.280 nan 0.000 0.477 251 G N 0.825 109.315 108.800 -0.517 0.000 2.495 251 G HA2 0.575 4.527 3.960 -0.013 0.000 0.318 251 G HA3 0.575 4.527 3.960 -0.013 0.000 0.318 251 G C -2.000 172.858 174.900 -0.070 0.000 1.257 251 G CA -1.106 43.762 45.100 -0.388 0.000 0.962 251 G HN 0.650 nan 8.290 nan 0.000 0.483 252 V N 1.920 121.784 119.914 -0.082 0.000 2.357 252 V HA 0.708 4.820 4.120 -0.013 0.000 0.284 252 V C 0.377 176.478 176.094 0.011 0.000 1.018 252 V CA -0.430 61.855 62.300 -0.026 0.000 0.841 252 V CB 0.921 32.629 31.823 -0.192 0.000 0.991 252 V HN 1.100 nan 8.190 nan 0.000 0.437 253 T N 0.973 115.557 114.554 0.049 0.000 2.887 253 T HA 0.682 5.024 4.350 -0.013 0.000 0.292 253 T C -0.303 174.390 174.700 -0.012 0.000 1.087 253 T CA -0.867 61.246 62.100 0.021 0.000 1.009 253 T CB 1.563 70.446 68.868 0.026 0.000 1.203 253 T HN 0.262 nan 8.240 nan 0.000 0.518 254 V N 1.907 121.802 119.914 -0.032 0.000 2.720 254 V HA 0.094 4.206 4.120 -0.013 0.000 0.307 254 V C 0.912 176.959 176.094 -0.078 0.000 1.071 254 V CA -0.230 62.042 62.300 -0.046 0.000 1.199 254 V CB -0.812 30.981 31.823 -0.050 0.000 0.900 254 V HN 0.708 nan 8.190 nan 0.000 0.494 255 L N 6.461 127.639 121.223 -0.075 0.000 2.473 255 L HA 0.240 4.572 4.340 -0.013 0.000 0.268 255 L C -1.873 174.905 176.870 -0.153 0.000 1.215 255 L CA -1.257 53.509 54.840 -0.123 0.000 0.823 255 L CB 0.212 42.236 42.059 -0.059 0.000 1.099 255 L HN 0.488 nan 8.230 nan 0.000 0.483 256 P HA 0.052 nan 4.420 nan 0.000 0.269 256 P C -0.719 176.554 177.300 -0.045 0.000 1.215 256 P CA -0.354 62.548 63.100 -0.330 0.000 0.780 256 P CB 0.384 31.589 31.700 -0.825 0.000 0.898 257 T N -0.884 113.687 114.554 0.028 0.000 2.899 257 T HA 0.561 4.904 4.350 -0.013 0.000 0.284 257 T C -0.764 174.117 174.700 0.303 0.000 1.004 257 T CA -0.411 61.767 62.100 0.130 0.000 1.043 257 T CB 0.346 69.230 68.868 0.028 0.000 1.013 257 T HN 0.197 nan 8.240 nan 0.000 0.518 258 F N 1.389 121.370 119.950 0.052 0.000 2.518 258 F HA 0.492 5.011 4.527 -0.012 0.000 0.323 258 F C 0.361 176.094 175.800 -0.111 0.000 1.129 258 F CA -1.612 56.338 58.000 -0.084 0.000 0.920 258 F CB 1.283 40.141 39.000 -0.236 0.000 1.160 258 F HN 0.890 nan 8.300 nan 0.000 0.440 259 K N 4.624 124.592 120.400 -0.720 0.000 3.071 259 K HA -0.194 4.118 4.320 -0.013 0.000 0.262 259 K C 0.960 177.395 176.600 -0.276 0.000 0.977 259 K CA 0.941 56.892 56.287 -0.561 0.000 0.721 259 K CB -1.590 30.455 32.500 -0.758 0.000 1.293 259 K HN 1.406 nan 8.250 nan 0.000 0.475 260 G N -0.559 108.144 108.800 -0.162 0.000 2.205 260 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.261 260 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.261 260 G C -0.081 174.777 174.900 -0.071 0.000 0.980 260 G CA 0.779 45.822 45.100 -0.096 0.000 0.632 260 G HN 0.465 nan 8.290 nan 0.000 0.533 261 Q N 0.656 120.415 119.800 -0.070 0.000 2.266 261 Q HA 0.528 4.860 4.340 -0.013 0.000 0.261 261 Q C -2.597 173.407 176.000 0.006 0.000 0.985 261 Q CA -2.284 53.495 55.803 -0.040 0.000 0.873 261 Q CB 2.116 30.820 28.738 -0.056 0.000 1.306 261 Q HN 0.128 nan 8.270 nan 0.000 0.447 262 P HA -0.033 nan 4.420 nan 0.000 0.266 262 P C -0.772 176.550 177.300 0.037 0.000 1.195 262 P CA 0.169 63.276 63.100 0.012 0.000 0.768 262 P CB 0.598 32.291 31.700 -0.011 0.000 0.838 263 S N 2.301 118.046 115.700 0.076 0.000 2.560 263 S HA 0.088 4.551 4.470 -0.013 0.000 0.284 263 S C 0.301 174.898 174.600 -0.006 0.000 1.327 263 S CA -0.090 58.153 58.200 0.072 0.000 1.055 263 S CB -0.070 63.237 63.200 0.178 0.000 0.868 263 S HN 0.275 nan 8.310 nan 0.000 0.506 264 K N 3.458 123.818 120.400 -0.067 0.000 2.484 264 K HA 0.302 4.614 4.320 -0.013 0.000 0.226 264 K C -2.715 173.829 176.600 -0.094 0.000 1.031 264 K CA -1.632 54.600 56.287 -0.091 0.000 1.026 264 K CB 1.156 33.578 32.500 -0.131 0.000 1.412 264 K HN 0.371 nan 8.250 nan 0.000 0.492 265 P HA 0.163 nan 4.420 nan 0.000 0.290 265 P C -0.563 176.790 177.300 0.090 0.000 1.276 265 P CA -0.571 62.539 63.100 0.017 0.000 0.808 265 P CB 0.608 32.294 31.700 -0.023 0.000 0.966 266 F N 1.649 121.747 119.950 0.246 0.000 2.572 266 F HA -0.011 4.509 4.527 -0.012 0.000 0.370 266 F C 1.103 177.058 175.800 0.259 0.000 1.103 266 F CA 0.514 58.687 58.000 0.288 0.000 1.286 266 F CB 0.302 39.546 39.000 0.406 0.000 1.105 266 F HN 0.031 nan 8.300 nan 0.000 0.583 267 V N 4.917 125.122 119.914 0.485 0.000 2.218 267 V HA 0.288 4.401 4.120 -0.013 0.000 0.261 267 V C 0.790 177.124 176.094 0.400 0.000 1.142 267 V CA -0.702 61.813 62.300 0.359 0.000 0.965 267 V CB -0.056 31.916 31.823 0.248 0.000 1.190 267 V HN 0.895 nan 8.190 nan 0.000 0.478 268 G N 2.831 111.864 108.800 0.390 0.000 2.432 268 G HA2 0.364 4.316 3.960 -0.013 0.000 0.239 268 G HA3 0.364 4.316 3.960 -0.013 0.000 0.239 268 G C -0.334 174.717 174.900 0.251 0.000 1.291 268 G CA -0.139 45.147 45.100 0.309 0.000 0.863 268 G HN 0.453 nan 8.290 nan 0.000 0.560 269 V N 4.071 124.176 119.914 0.320 0.000 2.311 269 V HA 0.151 4.263 4.120 -0.013 0.000 0.275 269 V C 0.352 176.453 176.094 0.010 0.000 1.022 269 V CA -0.788 61.560 62.300 0.081 0.000 0.830 269 V CB 0.934 32.688 31.823 -0.115 0.000 1.012 269 V HN 0.713 nan 8.190 nan 0.000 0.452 270 L N 5.720 126.928 121.223 -0.025 0.000 2.559 270 L HA 0.300 4.632 4.340 -0.013 0.000 0.274 270 L C 0.321 177.170 176.870 -0.034 0.000 1.205 270 L CA 1.472 56.283 54.840 -0.048 0.000 0.907 270 L CB 0.494 42.561 42.059 0.014 0.000 1.153 270 L HN 0.712 nan 8.230 nan 0.000 0.490 271 S N 3.289 118.926 115.700 -0.105 0.000 2.569 271 S HA 0.878 5.341 4.470 -0.013 0.000 0.280 271 S C -0.923 173.577 174.600 -0.166 0.000 1.111 271 S CA -0.338 57.775 58.200 -0.146 0.000 0.887 271 S CB 1.861 64.897 63.200 -0.275 0.000 1.095 271 S HN 0.924 nan 8.310 nan 0.000 0.476 272 A N 1.416 124.120 122.820 -0.194 0.000 2.291 272 A HA 0.800 5.113 4.320 -0.013 0.000 0.311 272 A C 0.155 177.754 177.584 0.025 0.000 1.224 272 A CA -0.588 51.167 52.037 -0.471 0.000 0.821 272 A CB 0.575 19.035 19.000 -0.899 0.000 1.172 272 A HN 0.908 nan 8.150 nan 0.000 0.494 273 G N 1.277 110.094 108.800 0.028 0.000 2.420 273 G HA2 0.578 4.530 3.960 -0.013 0.000 0.331 273 G HA3 0.578 4.530 3.960 -0.013 0.000 0.331 273 G C -0.596 174.228 174.900 -0.127 0.000 1.168 273 G CA -0.623 44.434 45.100 -0.072 0.000 0.936 273 G HN 0.681 nan 8.290 nan 0.000 0.479 274 I N 2.022 122.559 120.570 -0.055 0.000 2.315 274 I HA 0.099 4.261 4.170 -0.013 0.000 0.291 274 I C 0.242 176.332 176.117 -0.045 0.000 1.006 274 I CA -0.929 60.351 61.300 -0.033 0.000 1.265 274 I CB 1.245 39.264 38.000 0.031 0.000 1.387 274 I HN 0.338 nan 8.210 nan 0.000 0.475 275 N N 4.749 123.433 118.700 -0.027 0.000 2.357 275 N HA -0.023 4.710 4.740 -0.013 0.000 0.257 275 N C 0.886 176.388 175.510 -0.012 0.000 1.250 275 N CA 0.399 53.472 53.050 0.039 0.000 0.862 275 N CB 1.359 39.858 38.487 0.019 0.000 1.066 275 N HN 0.773 nan 8.380 nan 0.000 0.468 276 A N 3.582 126.390 122.820 -0.020 0.000 2.067 276 A HA 0.019 4.331 4.320 -0.013 0.000 0.219 276 A C 1.667 179.225 177.584 -0.045 0.000 1.158 276 A CA 1.610 53.629 52.037 -0.030 0.000 0.661 276 A CB -0.345 18.636 19.000 -0.031 0.000 0.801 276 A HN 0.737 nan 8.150 nan 0.000 0.452 277 A N -0.794 121.984 122.820 -0.069 0.000 2.308 277 A HA 0.406 4.718 4.320 -0.013 0.000 0.217 277 A C 1.173 178.718 177.584 -0.065 0.000 1.216 277 A CA 0.550 52.542 52.037 -0.075 0.000 0.864 277 A CB -0.418 18.518 19.000 -0.106 0.000 0.902 277 A HN 0.377 nan 8.150 nan 0.000 0.499 278 S N 1.521 117.188 115.700 -0.055 0.000 2.525 278 S HA 0.262 4.724 4.470 -0.013 0.000 0.285 278 S C -1.486 173.097 174.600 -0.029 0.000 1.283 278 S CA -0.866 57.307 58.200 -0.045 0.000 1.072 278 S CB 0.686 63.862 63.200 -0.040 0.000 0.867 278 S HN 0.301 nan 8.310 nan 0.000 0.492 279 P HA 0.179 nan 4.420 nan 0.000 0.257 279 P C -0.544 176.754 177.300 -0.003 0.000 1.325 279 P CA 0.159 63.250 63.100 -0.015 0.000 0.850 279 P CB -0.411 31.279 31.700 -0.018 0.000 1.324 280 N N -0.211 118.488 118.700 -0.002 0.000 2.338 280 N HA 0.150 4.883 4.740 -0.013 0.000 0.251 280 N C 1.113 176.637 175.510 0.023 0.000 1.199 280 N CA -0.354 52.704 53.050 0.014 0.000 0.879 280 N CB 0.299 38.791 38.487 0.009 0.000 1.159 280 N HN -0.025 nan 8.380 nan 0.000 0.514 281 K N 0.711 121.123 120.400 0.019 0.000 2.063 281 K HA -0.232 4.081 4.320 -0.013 0.000 0.208 281 K C 1.656 178.285 176.600 0.047 0.000 1.048 281 K CA 1.299 57.603 56.287 0.029 0.000 0.928 281 K CB 0.090 32.603 32.500 0.022 0.000 0.713 281 K HN 0.189 nan 8.250 nan 0.000 0.442 282 E N 1.242 121.472 120.200 0.049 0.000 2.072 282 E HA -0.161 4.182 4.350 -0.013 0.000 0.191 282 E C 1.773 178.433 176.600 0.099 0.000 0.985 282 E CA 0.991 57.430 56.400 0.065 0.000 0.801 282 E CB -0.099 29.635 29.700 0.057 0.000 0.750 282 E HN 0.026 nan 8.360 nan 0.000 0.452 283 L N 0.599 121.892 121.223 0.117 0.000 2.046 283 L HA -0.031 4.302 4.340 -0.013 0.000 0.208 283 L C 2.385 179.335 176.870 0.132 0.000 1.077 283 L CA 1.931 56.894 54.840 0.206 0.000 0.747 283 L CB -1.469 40.715 42.059 0.208 0.000 0.896 283 L HN 0.275 nan 8.230 nan 0.000 0.432 284 A N -0.656 122.200 122.820 0.059 0.000 1.883 284 A HA -0.277 4.035 4.320 -0.013 0.000 0.217 284 A C 2.457 180.066 177.584 0.040 0.000 1.186 284 A CA 2.031 54.088 52.037 0.033 0.000 0.624 284 A CB -0.545 18.474 19.000 0.032 0.000 0.822 284 A HN 0.392 nan 8.150 nan 0.000 0.444 285 K N -0.177 120.254 120.400 0.052 0.000 2.032 285 K HA -0.223 4.089 4.320 -0.013 0.000 0.209 285 K C 1.911 178.477 176.600 -0.057 0.000 1.048 285 K CA 1.902 58.194 56.287 0.009 0.000 0.927 285 K CB -0.233 32.302 32.500 0.059 0.000 0.712 285 K HN 0.652 nan 8.250 nan 0.000 0.441 286 E N -0.447 119.792 120.200 0.065 0.000 2.106 286 E HA -0.181 4.161 4.350 -0.013 0.000 0.192 286 E C 1.861 178.591 176.600 0.216 0.000 0.984 286 E CA 1.047 57.561 56.400 0.190 0.000 0.806 286 E CB -0.185 29.719 29.700 0.340 0.000 0.750 286 E HN 0.299 nan 8.360 nan 0.000 0.458 287 F N 1.614 121.425 119.950 -0.232 0.000 2.060 287 F HA -0.168 4.353 4.527 -0.011 0.000 0.295 287 F C 1.954 177.634 175.800 -0.201 0.000 1.120 287 F CA 1.345 58.991 58.000 -0.589 0.000 1.205 287 F CB -0.388 37.997 39.000 -1.025 0.000 0.986 287 F HN -0.114 nan 8.300 nan 0.000 0.470 288 L N 0.193 121.221 121.223 -0.325 0.000 1.989 288 L HA -0.252 4.081 4.340 -0.013 0.000 0.211 288 L C 2.514 179.132 176.870 -0.420 0.000 1.071 288 L CA 2.061 56.628 54.840 -0.455 0.000 0.749 288 L CB -0.832 40.912 42.059 -0.525 0.000 0.890 288 L HN 0.230 nan 8.230 nan 0.000 0.431 289 E N -0.353 119.589 120.200 -0.429 0.000 2.107 289 E HA -0.134 4.209 4.350 -0.013 0.000 0.191 289 E C 1.412 178.067 176.600 0.091 0.000 0.982 289 E CA 0.974 57.229 56.400 -0.242 0.000 0.809 289 E CB 0.029 29.336 29.700 -0.655 0.000 0.756 289 E HN 0.499 nan 8.360 nan 0.000 0.459 290 N N -1.162 117.542 118.700 0.006 0.000 2.220 290 N HA 0.048 4.780 4.740 -0.013 0.000 0.195 290 N C 0.543 175.861 175.510 -0.321 0.000 1.123 290 N CA 0.424 53.439 53.050 -0.058 0.000 0.874 290 N CB 0.527 39.011 38.487 -0.004 0.000 0.995 290 N HN 0.186 nan 8.380 nan 0.000 0.498 291 Y N -0.384 119.821 120.300 -0.159 0.000 2.678 291 Y HA 0.231 4.774 4.550 -0.012 0.000 0.274 291 Y C 1.797 177.500 175.900 -0.328 0.000 1.114 291 Y CA -0.277 57.699 58.100 -0.207 0.000 1.274 291 Y CB -0.308 38.062 38.460 -0.150 0.000 1.438 291 Y HN -0.146 nan 8.280 nan 0.000 0.493 292 L N 0.324 121.291 121.223 -0.425 0.000 1.993 292 L HA 0.091 4.423 4.340 -0.013 0.000 0.206 292 L C 0.562 177.345 176.870 -0.144 0.000 1.074 292 L CA 1.591 56.247 54.840 -0.307 0.000 0.746 292 L CB -0.591 41.252 42.059 -0.361 0.000 0.896 292 L HN 0.063 nan 8.230 nan 0.000 0.435 293 L N 1.878 123.042 121.223 -0.099 0.000 2.505 293 L HA 0.219 4.551 4.340 -0.013 0.000 0.279 293 L C -0.696 176.137 176.870 -0.061 0.000 1.211 293 L CA 0.203 55.027 54.840 -0.027 0.000 1.059 293 L CB -1.276 40.852 42.059 0.115 0.000 1.340 293 L HN 0.502 nan 8.230 nan 0.000 0.447 294 T N -3.029 111.459 114.554 -0.111 0.000 3.802 294 T HA 0.072 4.414 4.350 -0.013 0.000 0.397 294 T C 0.343 174.926 174.700 -0.195 0.000 1.404 294 T CA -0.946 61.075 62.100 -0.133 0.000 1.151 294 T CB 1.196 69.980 68.868 -0.140 0.000 1.329 294 T HN 0.240 nan 8.240 nan 0.000 0.474 295 D N 1.596 121.876 120.400 -0.199 0.000 2.191 295 D HA -0.198 4.434 4.640 -0.013 0.000 0.190 295 D C 1.706 177.733 176.300 -0.455 0.000 1.007 295 D CA 2.005 55.793 54.000 -0.353 0.000 0.865 295 D CB 0.165 40.865 40.800 -0.167 0.000 0.929 295 D HN 0.804 nan 8.370 nan 0.000 0.447 296 E N -0.144 119.909 120.200 -0.244 0.000 2.077 296 E HA -0.125 4.217 4.350 -0.013 0.000 0.193 296 E C 2.168 178.670 176.600 -0.164 0.000 0.989 296 E CA 1.090 57.387 56.400 -0.172 0.000 0.800 296 E CB -0.241 29.404 29.700 -0.093 0.000 0.746 296 E HN 0.336 nan 8.360 nan 0.000 0.452 297 G N 1.116 109.823 108.800 -0.156 0.000 2.414 297 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.215 297 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.215 297 G C 1.602 176.428 174.900 -0.123 0.000 1.188 297 G CA 0.300 45.337 45.100 -0.104 0.000 0.783 297 G HN 0.099 nan 8.290 nan 0.000 0.537 298 L N 0.447 121.553 121.223 -0.195 0.000 2.201 298 L HA 0.001 4.333 4.340 -0.013 0.000 0.212 298 L C 2.674 179.431 176.870 -0.188 0.000 1.105 298 L CA 1.257 56.003 54.840 -0.157 0.000 0.775 298 L CB -0.278 41.713 42.059 -0.113 0.000 0.913 298 L HN 0.374 nan 8.230 nan 0.000 0.440 299 E N 0.759 120.709 120.200 -0.417 0.000 2.152 299 E HA -0.196 4.146 4.350 -0.013 0.000 0.192 299 E C 2.235 178.821 176.600 -0.023 0.000 0.983 299 E CA 0.932 57.220 56.400 -0.187 0.000 0.818 299 E CB 0.101 29.658 29.700 -0.238 0.000 0.758 299 E HN 0.446 nan 8.360 nan 0.000 0.467 300 A N 0.657 123.450 122.820 -0.045 0.000 1.877 300 A HA -0.141 4.172 4.320 -0.013 0.000 0.216 300 A C 2.362 179.953 177.584 0.011 0.000 1.186 300 A CA 1.624 53.661 52.037 -0.001 0.000 0.620 300 A CB -0.648 18.358 19.000 0.009 0.000 0.822 300 A HN 0.217 nan 8.150 nan 0.000 0.443 301 V N 0.931 120.851 119.914 0.009 0.000 2.323 301 V HA -0.235 3.877 4.120 -0.013 0.000 0.244 301 V C 2.459 178.573 176.094 0.033 0.000 1.041 301 V CA 1.975 64.281 62.300 0.009 0.000 1.025 301 V CB -1.066 30.761 31.823 0.007 0.000 0.656 301 V HN 0.742 nan 8.190 nan 0.000 0.451 302 N N 0.582 119.332 118.700 0.083 0.000 2.104 302 N HA -0.260 4.472 4.740 -0.013 0.000 0.190 302 N C 2.046 177.625 175.510 0.115 0.000 1.024 302 N CA 1.678 54.806 53.050 0.130 0.000 0.853 302 N CB -0.102 38.536 38.487 0.252 0.000 1.008 302 N HN 0.439 nan 8.380 nan 0.000 0.424 303 K N 0.438 120.901 120.400 0.105 0.000 2.113 303 K HA -0.199 4.114 4.320 -0.013 0.000 0.208 303 K C 1.470 178.100 176.600 0.050 0.000 1.047 303 K CA 1.675 58.012 56.287 0.083 0.000 0.928 303 K CB -0.137 32.404 32.500 0.068 0.000 0.716 303 K HN 0.188 nan 8.250 nan 0.000 0.446 304 D N 0.114 120.525 120.400 0.018 0.000 2.110 304 D HA -0.038 4.595 4.640 -0.013 0.000 0.202 304 D C -0.239 176.045 176.300 -0.026 0.000 0.975 304 D CA 1.233 55.218 54.000 -0.025 0.000 0.839 304 D CB 0.418 41.172 40.800 -0.077 0.000 0.996 304 D HN -0.045 nan 8.370 nan 0.000 0.464 305 K N 0.679 121.070 120.400 -0.015 0.000 2.601 305 K HA 0.340 4.652 4.320 -0.013 0.000 0.249 305 K C -2.737 173.884 176.600 0.035 0.000 0.966 305 K CA -1.937 54.361 56.287 0.017 0.000 0.827 305 K CB 2.145 34.655 32.500 0.016 0.000 1.178 305 K HN -0.047 nan 8.250 nan 0.000 0.437 306 P HA 0.010 nan 4.420 nan 0.000 0.263 306 P C 0.504 177.785 177.300 -0.031 0.000 1.175 306 P CA 0.038 63.153 63.100 0.026 0.000 0.761 306 P CB 0.568 32.283 31.700 0.026 0.000 0.794 307 L N 1.531 122.769 121.223 0.024 0.000 2.375 307 L HA 0.217 4.549 4.340 -0.013 0.000 0.215 307 L C 1.544 178.422 176.870 0.013 0.000 1.108 307 L CA 1.118 55.986 54.840 0.047 0.000 0.830 307 L CB -0.757 41.357 42.059 0.092 0.000 0.959 307 L HN 0.767 nan 8.230 nan 0.000 0.457 308 G N -0.127 108.640 108.800 -0.054 0.000 2.445 308 G HA2 -0.107 3.845 3.960 -0.013 0.000 0.212 308 G HA3 -0.107 3.845 3.960 -0.013 0.000 0.212 308 G C -0.450 174.484 174.900 0.055 0.000 1.217 308 G CA -0.428 44.652 45.100 -0.034 0.000 1.002 308 G HN 0.352 nan 8.290 nan 0.000 0.574 309 A N 0.301 123.165 122.820 0.074 0.000 2.302 309 A HA 0.727 5.040 4.320 -0.013 0.000 0.295 309 A C 0.921 178.558 177.584 0.088 0.000 1.235 309 A CA 0.537 52.622 52.037 0.080 0.000 0.876 309 A CB 0.002 19.050 19.000 0.081 0.000 1.133 309 A HN 2.301 nan 8.150 nan 0.000 0.533 310 V N 0.776 120.750 119.914 0.100 0.000 3.051 310 V HA 0.511 4.623 4.120 -0.013 0.000 0.306 310 V C 1.257 177.425 176.094 0.123 0.000 1.083 310 V CA 0.269 62.637 62.300 0.114 0.000 1.104 310 V CB 0.614 32.542 31.823 0.175 0.000 1.027 310 V HN 1.138 nan 8.190 nan 0.000 0.483 311 A N 3.129 125.964 122.820 0.024 0.000 2.066 311 A HA 0.151 4.463 4.320 -0.013 0.000 0.218 311 A C 1.203 178.709 177.584 -0.131 0.000 1.157 311 A CA 0.823 52.818 52.037 -0.070 0.000 0.670 311 A CB -0.509 18.339 19.000 -0.253 0.000 0.804 311 A HN 1.043 nan 8.150 nan 0.000 0.453 312 L N 0.693 121.863 121.223 -0.088 0.000 2.325 312 L HA 0.223 4.555 4.340 -0.013 0.000 0.284 312 L C 0.993 177.772 176.870 -0.152 0.000 1.089 312 L CA -0.070 54.678 54.840 -0.154 0.000 0.836 312 L CB 0.467 42.475 42.059 -0.085 0.000 1.184 312 L HN 0.262 nan 8.230 nan 0.000 0.444 313 K N 1.497 121.656 120.400 -0.403 0.000 2.034 313 K HA -0.241 4.071 4.320 -0.013 0.000 0.214 313 K C 2.050 178.590 176.600 -0.099 0.000 1.051 313 K CA 2.067 58.102 56.287 -0.420 0.000 0.931 313 K CB -0.343 31.859 32.500 -0.496 0.000 0.715 313 K HN 0.892 nan 8.250 nan 0.000 0.446 314 S N 0.320 115.979 115.700 -0.067 0.000 2.370 314 S HA -0.232 4.231 4.470 -0.013 0.000 0.226 314 S C 2.085 176.746 174.600 0.102 0.000 1.033 314 S CA 1.209 59.415 58.200 0.010 0.000 1.011 314 S CB -0.598 62.600 63.200 -0.003 0.000 0.852 314 S HN 0.374 nan 8.310 nan 0.000 0.457 315 Y N 2.234 122.516 120.300 -0.029 0.000 2.365 315 Y HA 0.193 4.735 4.550 -0.013 0.000 0.293 315 Y C 2.415 178.339 175.900 0.040 0.000 1.119 315 Y CA 1.173 59.275 58.100 0.004 0.000 1.203 315 Y CB -0.530 37.929 38.460 -0.002 0.000 1.026 315 Y HN 0.296 nan 8.280 nan 0.000 0.549 316 E N 0.894 121.119 120.200 0.042 0.000 2.204 316 E HA -0.188 4.154 4.350 -0.013 0.000 0.195 316 E C 1.714 178.321 176.600 0.011 0.000 0.990 316 E CA 1.647 58.062 56.400 0.026 0.000 0.821 316 E CB -0.167 29.677 29.700 0.240 0.000 0.750 316 E HN 0.627 nan 8.360 nan 0.000 0.477 317 E N -0.069 120.153 120.200 0.036 0.000 2.204 317 E HA -0.187 4.156 4.350 -0.013 0.000 0.194 317 E C 1.896 178.487 176.600 -0.014 0.000 0.989 317 E CA 1.091 57.510 56.400 0.031 0.000 0.824 317 E CB -0.044 29.683 29.700 0.045 0.000 0.756 317 E HN 0.420 nan 8.360 nan 0.000 0.477 318 E N 0.866 121.031 120.200 -0.058 0.000 2.051 318 E HA -0.122 4.220 4.350 -0.013 0.000 0.189 318 E C 1.969 178.482 176.600 -0.145 0.000 0.979 318 E CA 0.545 56.892 56.400 -0.090 0.000 0.803 318 E CB 0.081 29.737 29.700 -0.073 0.000 0.761 318 E HN 0.187 nan 8.360 nan 0.000 0.451 319 L N 0.518 121.591 121.223 -0.251 0.000 2.291 319 L HA -0.012 4.320 4.340 -0.013 0.000 0.214 319 L C 2.549 179.377 176.870 -0.070 0.000 1.120 319 L CA 0.590 55.319 54.840 -0.186 0.000 0.799 319 L CB -0.347 41.560 42.059 -0.253 0.000 0.925 319 L HN 0.223 nan 8.230 nan 0.000 0.446 320 A N 0.642 123.433 122.820 -0.048 0.000 2.019 320 A HA -0.201 4.111 4.320 -0.013 0.000 0.219 320 A C 2.222 179.794 177.584 -0.019 0.000 1.164 320 A CA 1.456 53.485 52.037 -0.014 0.000 0.644 320 A CB -0.281 18.723 19.000 0.006 0.000 0.805 320 A HN 0.381 nan 8.150 nan 0.000 0.449 321 K N -0.039 120.344 120.400 -0.029 0.000 2.432 321 K HA -0.038 4.275 4.320 -0.013 0.000 0.196 321 K C 0.100 176.674 176.600 -0.043 0.000 1.038 321 K CA 0.459 56.727 56.287 -0.031 0.000 0.986 321 K CB -0.041 32.441 32.500 -0.029 0.000 0.782 321 K HN 0.422 nan 8.250 nan 0.000 0.485 322 D N 1.500 121.874 120.400 -0.045 0.000 2.348 322 D HA 0.020 4.652 4.640 -0.013 0.000 0.253 322 D C -1.660 174.593 176.300 -0.079 0.000 1.161 322 D CA -2.404 51.557 54.000 -0.066 0.000 0.876 322 D CB 1.351 42.122 40.800 -0.048 0.000 1.160 322 D HN -0.129 nan 8.370 nan 0.000 0.459 323 P HA -0.095 nan 4.420 nan 0.000 0.220 323 P C 1.004 178.218 177.300 -0.143 0.000 1.148 323 P CA 0.911 63.941 63.100 -0.116 0.000 0.803 323 P CB 0.300 31.922 31.700 -0.132 0.000 0.782 324 R N -0.776 119.574 120.500 -0.249 0.000 2.115 324 R HA 0.015 4.348 4.340 -0.013 0.000 0.226 324 R C 2.230 178.502 176.300 -0.047 0.000 1.100 324 R CA 0.852 56.727 56.100 -0.375 0.000 0.980 324 R CB -0.557 29.112 30.300 -1.052 0.000 0.875 324 R HN 0.185 nan 8.270 nan 0.000 0.445 325 I N 0.821 121.417 120.570 0.042 0.000 2.333 325 I HA -0.109 4.053 4.170 -0.013 0.000 0.246 325 I C 2.539 178.698 176.117 0.070 0.000 1.106 325 I CA 0.990 62.380 61.300 0.151 0.000 1.411 325 I CB -1.280 36.788 38.000 0.114 0.000 1.082 325 I HN 0.104 nan 8.210 nan 0.000 0.420 326 A N 1.255 124.083 122.820 0.013 0.000 1.892 326 A HA -0.212 4.100 4.320 -0.013 0.000 0.218 326 A C 2.559 180.146 177.584 0.004 0.000 1.188 326 A CA 2.407 54.442 52.037 -0.004 0.000 0.631 326 A CB -0.816 18.168 19.000 -0.026 0.000 0.822 326 A HN 0.422 nan 8.150 nan 0.000 0.447 327 A N -1.438 121.385 122.820 0.004 0.000 1.930 327 A HA -0.021 4.291 4.320 -0.013 0.000 0.217 327 A C 2.285 179.899 177.584 0.050 0.000 1.175 327 A CA 2.153 54.198 52.037 0.013 0.000 0.627 327 A CB -1.226 17.773 19.000 -0.001 0.000 0.815 327 A HN 0.440 nan 8.150 nan 0.000 0.443 328 T N 0.295 114.914 114.554 0.107 0.000 2.635 328 T HA -0.180 4.162 4.350 -0.013 0.000 0.267 328 T C 1.932 176.674 174.700 0.070 0.000 1.040 328 T CA 1.823 63.998 62.100 0.126 0.000 1.156 328 T CB -0.270 68.719 68.868 0.201 0.000 0.863 328 T HN 0.293 nan 8.240 nan 0.000 0.430 329 M N 0.886 120.517 119.600 0.052 0.000 2.254 329 M HA 0.027 4.499 4.480 -0.013 0.000 0.265 329 M C 2.276 178.570 176.300 -0.010 0.000 1.066 329 M CA 1.098 56.407 55.300 0.015 0.000 1.123 329 M CB -0.994 31.606 32.600 -0.000 0.000 1.388 329 M HN 0.418 nan 8.290 nan 0.000 0.425 330 E N 0.627 120.824 120.200 -0.006 0.000 2.047 330 E HA -0.196 4.147 4.350 -0.013 0.000 0.191 330 E C 1.700 178.292 176.600 -0.014 0.000 0.987 330 E CA 1.053 57.442 56.400 -0.018 0.000 0.799 330 E CB 0.123 29.812 29.700 -0.018 0.000 0.752 330 E HN 0.433 nan 8.360 nan 0.000 0.449 331 N N 0.711 119.411 118.700 -0.000 0.000 2.094 331 N HA -0.206 4.526 4.740 -0.013 0.000 0.191 331 N C 1.765 177.279 175.510 0.008 0.000 1.023 331 N CA 1.420 54.472 53.050 0.003 0.000 0.857 331 N CB -0.422 38.071 38.487 0.010 0.000 1.013 331 N HN 0.262 nan 8.380 nan 0.000 0.426 332 A N 1.212 124.043 122.820 0.017 0.000 1.902 332 A HA -0.170 4.142 4.320 -0.013 0.000 0.217 332 A C 2.138 179.716 177.584 -0.010 0.000 1.181 332 A CA 1.356 53.408 52.037 0.025 0.000 0.623 332 A CB -0.654 18.366 19.000 0.032 0.000 0.818 332 A HN 0.346 nan 8.150 nan 0.000 0.443 333 Q N -0.544 119.232 119.800 -0.039 0.000 2.291 333 Q HA -0.077 4.255 4.340 -0.013 0.000 0.205 333 Q C 1.754 177.729 176.000 -0.042 0.000 0.970 333 Q CA 1.113 56.879 55.803 -0.061 0.000 0.876 333 Q CB -0.016 28.678 28.738 -0.073 0.000 0.935 333 Q HN 0.577 nan 8.270 nan 0.000 0.455 334 K N -0.343 120.040 120.400 -0.028 0.000 2.243 334 K HA 0.040 4.352 4.320 -0.013 0.000 0.201 334 K C 1.038 177.622 176.600 -0.027 0.000 1.051 334 K CA 0.739 57.010 56.287 -0.027 0.000 0.970 334 K CB 0.302 32.790 32.500 -0.021 0.000 0.755 334 K HN 0.148 nan 8.250 nan 0.000 0.465 335 G N 1.042 109.831 108.800 -0.017 0.000 2.736 335 G HA2 0.249 4.202 3.960 -0.013 0.000 0.229 335 G HA3 0.249 4.202 3.960 -0.013 0.000 0.229 335 G C -0.703 174.197 174.900 -0.000 0.000 1.380 335 G CA -0.438 44.648 45.100 -0.024 0.000 1.040 335 G HN -0.059 nan 8.290 nan 0.000 0.568 336 E N -0.680 119.530 120.200 0.015 0.000 2.266 336 E HA 0.287 4.630 4.350 -0.013 0.000 0.268 336 E C -1.071 175.700 176.600 0.285 0.000 0.879 336 E CA -0.976 55.490 56.400 0.110 0.000 0.762 336 E CB 2.913 32.685 29.700 0.120 0.000 1.199 336 E HN 0.254 nan 8.360 nan 0.000 0.422 337 I N 2.004 122.729 120.570 0.259 0.000 2.821 337 I HA -0.121 4.041 4.170 -0.013 0.000 0.294 337 I C 0.422 176.817 176.117 0.462 0.000 1.210 337 I CA 0.684 62.189 61.300 0.341 0.000 1.430 337 I CB 0.065 38.197 38.000 0.220 0.000 1.356 337 I HN 0.481 nan 8.210 nan 0.000 0.563 338 M N 9.471 129.363 119.600 0.487 0.000 2.245 338 M HA 0.185 4.658 4.480 -0.013 0.000 0.344 338 M C -1.972 174.395 176.300 0.112 0.000 1.170 338 M CA -1.296 54.057 55.300 0.088 0.000 1.135 338 M CB 0.128 32.573 32.600 -0.258 0.000 1.574 338 M HN 0.400 nan 8.290 nan 0.000 0.452 339 P HA 0.004 nan 4.420 nan 0.000 0.269 339 P C -0.518 176.685 177.300 -0.161 0.000 1.217 339 P CA 0.076 63.006 63.100 -0.282 0.000 0.783 339 P CB 0.303 31.515 31.700 -0.814 0.000 0.898 340 N N 1.001 119.700 118.700 -0.002 0.000 2.204 340 N HA 0.050 4.782 4.740 -0.013 0.000 0.219 340 N C 0.375 175.868 175.510 -0.029 0.000 1.151 340 N CA -0.350 52.701 53.050 0.002 0.000 0.867 340 N CB -0.880 37.720 38.487 0.189 0.000 1.043 340 N HN 0.405 nan 8.380 nan 0.000 0.516 341 I N -2.684 117.849 120.570 -0.062 0.000 2.993 341 I HA 0.240 4.403 4.170 -0.013 0.000 0.286 341 I C -1.511 174.540 176.117 -0.109 0.000 1.215 341 I CA -1.496 59.785 61.300 -0.031 0.000 1.393 341 I CB 0.353 38.277 38.000 -0.126 0.000 1.371 341 I HN -0.281 nan 8.210 nan 0.000 0.602 342 P HA -0.161 nan 4.420 nan 0.000 0.218 342 P C 0.911 178.186 177.300 -0.042 0.000 1.148 342 P CA 1.436 64.495 63.100 -0.069 0.000 0.822 342 P CB 0.016 31.709 31.700 -0.010 0.000 0.784 343 Q N -1.971 117.781 119.800 -0.081 0.000 2.482 343 Q HA 0.067 4.399 4.340 -0.013 0.000 0.209 343 Q C 1.730 177.790 176.000 0.101 0.000 0.961 343 Q CA 0.684 56.480 55.803 -0.012 0.000 0.945 343 Q CB -0.680 27.992 28.738 -0.110 0.000 1.012 343 Q HN 0.219 nan 8.270 nan 0.000 0.515 344 M N -0.498 119.110 119.600 0.014 0.000 2.229 344 M HA -0.078 4.394 4.480 -0.013 0.000 0.264 344 M C 1.874 178.278 176.300 0.173 0.000 1.063 344 M CA 1.485 56.813 55.300 0.047 0.000 1.114 344 M CB -0.786 31.764 32.600 -0.084 0.000 1.387 344 M HN 0.314 nan 8.290 nan 0.000 0.420 345 S N 0.043 115.838 115.700 0.159 0.000 2.414 345 S HA 0.091 4.553 4.470 -0.013 0.000 0.227 345 S C 2.104 176.845 174.600 0.234 0.000 1.022 345 S CA 0.738 59.020 58.200 0.136 0.000 0.958 345 S CB -0.533 62.706 63.200 0.066 0.000 0.797 345 S HN 0.384 nan 8.310 nan 0.000 0.493 346 A N 1.824 124.817 122.820 0.288 0.000 1.902 346 A HA 0.042 4.355 4.320 -0.013 0.000 0.217 346 A C 1.935 179.670 177.584 0.252 0.000 1.181 346 A CA 1.483 53.704 52.037 0.307 0.000 0.623 346 A CB -1.133 18.009 19.000 0.237 0.000 0.818 346 A HN 0.616 nan 8.150 nan 0.000 0.443 347 F N -0.878 119.117 119.950 0.075 0.000 2.095 347 F HA -0.207 4.312 4.527 -0.013 0.000 0.298 347 F C 2.023 177.771 175.800 -0.087 0.000 1.104 347 F CA 1.785 59.714 58.000 -0.118 0.000 1.232 347 F CB -0.527 38.258 39.000 -0.360 0.000 0.987 347 F HN 0.393 nan 8.300 nan 0.000 0.475 348 W N -1.138 119.969 121.300 -0.322 0.000 2.388 348 W HA -0.183 4.470 4.660 -0.013 0.000 0.294 348 W C 2.213 178.540 176.519 -0.321 0.000 1.212 348 W CA 0.766 57.816 57.345 -0.492 0.000 1.271 348 W CB -0.569 28.701 29.460 -0.317 0.000 1.126 348 W HN 0.046 nan 8.180 nan 0.000 0.535 349 Y N -0.082 120.293 120.300 0.125 0.000 2.293 349 Y HA -0.126 4.416 4.550 -0.013 0.000 0.291 349 Y C 2.402 178.312 175.900 0.016 0.000 1.137 349 Y CA 1.263 59.405 58.100 0.069 0.000 1.202 349 Y CB -1.332 37.167 38.460 0.065 0.000 0.990 349 Y HN -0.072 nan 8.280 nan 0.000 0.537 350 A N -0.569 122.320 122.820 0.116 0.000 1.898 350 A HA -0.109 4.204 4.320 -0.013 0.000 0.216 350 A C 2.338 179.920 177.584 -0.003 0.000 1.181 350 A CA 1.947 54.011 52.037 0.044 0.000 0.620 350 A CB -1.042 17.968 19.000 0.016 0.000 0.819 350 A HN 0.239 nan 8.150 nan 0.000 0.442 351 V N -0.381 119.471 119.914 -0.104 0.000 2.591 351 V HA -0.136 3.976 4.120 -0.013 0.000 0.249 351 V C 2.500 178.631 176.094 0.062 0.000 1.053 351 V CA 1.681 63.944 62.300 -0.060 0.000 1.068 351 V CB -0.769 30.917 31.823 -0.228 0.000 0.689 351 V HN 0.602 nan 8.190 nan 0.000 0.462 352 R N 0.339 120.892 120.500 0.088 0.000 2.115 352 R HA -0.219 4.113 4.340 -0.013 0.000 0.239 352 R C 2.379 178.740 176.300 0.101 0.000 1.133 352 R CA 2.479 58.654 56.100 0.124 0.000 0.935 352 R CB -0.582 29.806 30.300 0.146 0.000 0.853 352 R HN 0.535 nan 8.270 nan 0.000 0.433 353 T N 0.654 115.264 114.554 0.093 0.000 2.708 353 T HA -0.133 4.209 4.350 -0.013 0.000 0.266 353 T C 1.850 176.584 174.700 0.056 0.000 1.037 353 T CA 1.362 63.504 62.100 0.070 0.000 1.146 353 T CB -0.442 68.465 68.868 0.064 0.000 0.865 353 T HN 0.483 nan 8.240 nan 0.000 0.435 354 A N 1.227 124.079 122.820 0.054 0.000 1.884 354 A HA -0.138 4.174 4.320 -0.013 0.000 0.219 354 A C 2.617 180.232 177.584 0.051 0.000 1.197 354 A CA 2.058 54.124 52.037 0.048 0.000 0.637 354 A CB -1.224 17.805 19.000 0.049 0.000 0.827 354 A HN 0.366 nan 8.150 nan 0.000 0.450 355 V N 0.023 119.979 119.914 0.070 0.000 2.358 355 V HA -0.236 3.877 4.120 -0.013 0.000 0.246 355 V C 2.414 178.537 176.094 0.048 0.000 1.047 355 V CA 1.835 64.176 62.300 0.069 0.000 1.035 355 V CB -0.754 31.135 31.823 0.110 0.000 0.658 355 V HN 0.559 nan 8.190 nan 0.000 0.452 356 I N 0.718 121.319 120.570 0.052 0.000 2.208 356 I HA -0.244 3.918 4.170 -0.013 0.000 0.245 356 I C 2.310 178.441 176.117 0.023 0.000 1.097 356 I CA 1.593 62.914 61.300 0.035 0.000 1.363 356 I CB -0.394 37.632 38.000 0.042 0.000 1.051 356 I HN 0.365 nan 8.210 nan 0.000 0.413 357 N N 0.688 119.403 118.700 0.026 0.000 2.290 357 N HA 0.012 4.745 4.740 -0.013 0.000 0.179 357 N C 1.867 177.384 175.510 0.012 0.000 1.016 357 N CA 1.292 54.352 53.050 0.018 0.000 0.871 357 N CB -0.316 38.183 38.487 0.020 0.000 0.987 357 N HN 0.275 nan 8.380 nan 0.000 0.431 358 A N 0.847 123.675 122.820 0.014 0.000 1.933 358 A HA 0.008 4.321 4.320 -0.013 0.000 0.218 358 A C 2.244 179.826 177.584 -0.003 0.000 1.175 358 A CA 1.926 53.966 52.037 0.006 0.000 0.628 358 A CB -0.764 18.241 19.000 0.008 0.000 0.814 358 A HN 0.297 nan 8.150 nan 0.000 0.444 359 A N 0.007 122.825 122.820 -0.002 0.000 1.968 359 A HA -0.000 4.312 4.320 -0.013 0.000 0.217 359 A C 2.427 180.001 177.584 -0.017 0.000 1.169 359 A CA 1.972 54.001 52.037 -0.014 0.000 0.638 359 A CB -0.722 18.268 19.000 -0.016 0.000 0.812 359 A HN 0.976 nan 8.150 nan 0.000 0.446 360 S N -1.987 113.707 115.700 -0.009 0.000 2.461 360 S HA 0.327 4.789 4.470 -0.013 0.000 0.228 360 S C 1.577 176.171 174.600 -0.010 0.000 1.005 360 S CA 1.302 59.496 58.200 -0.010 0.000 0.942 360 S CB -0.219 62.979 63.200 -0.004 0.000 0.776 360 S HN 1.872 nan 8.310 nan 0.000 0.514 361 G N 1.612 110.407 108.800 -0.008 0.000 2.195 361 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.246 361 G HA3 -0.340 3.612 3.960 -0.013 0.000 0.246 361 G C 0.876 175.775 174.900 -0.002 0.000 0.984 361 G CA 0.461 45.557 45.100 -0.007 0.000 0.633 361 G HN 0.570 nan 8.290 nan 0.000 0.525 362 R N 0.268 120.768 120.500 0.000 0.000 2.083 362 R HA -0.018 4.314 4.340 -0.013 0.000 0.237 362 R C 0.992 177.294 176.300 0.005 0.000 1.137 362 R CA 1.928 58.030 56.100 0.003 0.000 0.951 362 R CB -0.091 30.212 30.300 0.005 0.000 0.851 362 R HN 0.555 nan 8.270 nan 0.000 0.434 363 Q N 0.010 119.814 119.800 0.006 0.000 2.394 363 Q HA 0.191 4.523 4.340 -0.013 0.000 0.273 363 Q C -0.828 175.176 176.000 0.007 0.000 1.089 363 Q CA -0.541 55.267 55.803 0.008 0.000 0.812 363 Q CB 2.197 30.942 28.738 0.012 0.000 1.353 363 Q HN 0.243 nan 8.270 nan 0.000 0.438 364 T N -2.136 112.422 114.554 0.007 0.000 2.903 364 T HA 0.055 4.397 4.350 -0.013 0.000 0.314 364 T C 1.450 176.155 174.700 0.009 0.000 1.078 364 T CA -0.543 61.561 62.100 0.007 0.000 1.114 364 T CB 0.546 69.418 68.868 0.008 0.000 0.987 364 T HN 0.352 nan 8.240 nan 0.000 0.548 365 V N 1.970 121.889 119.914 0.008 0.000 2.278 365 V HA -0.226 3.887 4.120 -0.013 0.000 0.251 365 V C 2.560 178.662 176.094 0.013 0.000 1.062 365 V CA 2.461 64.767 62.300 0.010 0.000 1.038 365 V CB -0.900 30.928 31.823 0.009 0.000 0.646 365 V HN 0.908 nan 8.190 nan 0.000 0.447 366 D N -0.621 119.787 120.400 0.014 0.000 2.117 366 D HA -0.151 4.481 4.640 -0.013 0.000 0.197 366 D C 2.257 178.566 176.300 0.016 0.000 0.987 366 D CA 1.337 55.346 54.000 0.015 0.000 0.829 366 D CB -0.164 40.645 40.800 0.015 0.000 0.961 366 D HN 0.583 nan 8.370 nan 0.000 0.460 367 E N 0.350 120.559 120.200 0.015 0.000 2.028 367 E HA -0.086 4.256 4.350 -0.013 0.000 0.191 367 E C 2.130 178.741 176.600 0.018 0.000 0.988 367 E CA 0.982 57.392 56.400 0.016 0.000 0.799 367 E CB -0.075 29.633 29.700 0.014 0.000 0.755 367 E HN 0.186 nan 8.360 nan 0.000 0.447 368 A N 1.169 124.000 122.820 0.019 0.000 1.873 368 A HA -0.213 4.100 4.320 -0.013 0.000 0.218 368 A C 2.212 179.812 177.584 0.026 0.000 1.193 368 A CA 1.396 53.447 52.037 0.023 0.000 0.629 368 A CB -0.839 18.174 19.000 0.023 0.000 0.826 368 A HN 0.157 nan 8.150 nan 0.000 0.447 369 L N -0.836 120.402 121.223 0.025 0.000 2.093 369 L HA -0.181 4.151 4.340 -0.013 0.000 0.208 369 L C 2.609 179.493 176.870 0.024 0.000 1.085 369 L CA 1.763 56.619 54.840 0.027 0.000 0.755 369 L CB -0.483 41.590 42.059 0.022 0.000 0.904 369 L HN 0.501 nan 8.230 nan 0.000 0.435 370 K N 0.450 120.862 120.400 0.021 0.000 2.034 370 K HA -0.262 4.050 4.320 -0.013 0.000 0.214 370 K C 1.682 178.297 176.600 0.026 0.000 1.051 370 K CA 2.241 58.541 56.287 0.022 0.000 0.931 370 K CB -0.060 32.452 32.500 0.020 0.000 0.715 370 K HN 0.210 nan 8.250 nan 0.000 0.446 371 D N -0.055 120.361 120.400 0.026 0.000 2.144 371 D HA -0.115 4.517 4.640 -0.013 0.000 0.199 371 D C 1.749 178.069 176.300 0.033 0.000 0.984 371 D CA 1.305 55.322 54.000 0.029 0.000 0.834 371 D CB -0.224 40.592 40.800 0.027 0.000 0.955 371 D HN 0.401 nan 8.370 nan 0.000 0.465 372 A N 0.591 123.430 122.820 0.032 0.000 1.933 372 A HA -0.231 4.081 4.320 -0.013 0.000 0.218 372 A C 2.120 179.724 177.584 0.034 0.000 1.175 372 A CA 1.673 53.728 52.037 0.030 0.000 0.628 372 A CB -0.642 18.374 19.000 0.026 0.000 0.814 372 A HN 0.245 nan 8.150 nan 0.000 0.444 373 Q N -0.773 119.046 119.800 0.032 0.000 2.084 373 Q HA -0.162 4.170 4.340 -0.013 0.000 0.202 373 Q C 2.038 178.066 176.000 0.047 0.000 0.978 373 Q CA 2.085 57.907 55.803 0.032 0.000 0.844 373 Q CB -0.283 28.469 28.738 0.023 0.000 0.898 373 Q HN 0.599 nan 8.270 nan 0.000 0.426 374 T N 0.763 115.345 114.554 0.046 0.000 2.720 374 T HA -0.131 4.211 4.350 -0.013 0.000 0.268 374 T C 1.280 176.017 174.700 0.063 0.000 1.037 374 T CA 1.793 63.923 62.100 0.051 0.000 1.144 374 T CB -0.290 68.603 68.868 0.041 0.000 0.864 374 T HN 0.472 nan 8.240 nan 0.000 0.444 375 N N 0.242 118.980 118.700 0.063 0.000 2.376 375 N HA 0.038 4.770 4.740 -0.013 0.000 0.177 375 N C 2.069 177.643 175.510 0.107 0.000 1.024 375 N CA 0.597 53.693 53.050 0.076 0.000 0.893 375 N CB 0.080 38.607 38.487 0.067 0.000 0.980 375 N HN 0.166 nan 8.380 nan 0.000 0.439 376 S N 0.274 116.038 115.700 0.107 0.000 2.368 376 S HA -0.105 4.358 4.470 -0.013 0.000 0.224 376 S C 2.039 176.767 174.600 0.214 0.000 1.029 376 S CA 1.300 59.592 58.200 0.154 0.000 0.988 376 S CB -0.177 63.078 63.200 0.091 0.000 0.838 376 S HN 0.464 nan 8.310 nan 0.000 0.462 377 S N 1.333 117.131 115.700 0.163 0.000 2.575 377 S HA 0.158 4.620 4.470 -0.013 0.000 0.215 377 S C 0.892 175.579 174.600 0.145 0.000 0.966 377 S CA 0.051 58.362 58.200 0.185 0.000 0.911 377 S CB -0.247 63.040 63.200 0.145 0.000 0.780 377 S HN 0.468 nan 8.310 nan 0.000 0.514 378 S N 0.000 115.773 115.700 0.121 0.000 2.498 378 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 378 S CA 0.000 58.258 58.200 0.096 0.000 1.107 378 S CB 0.000 63.245 63.200 0.075 0.000 0.593 378 S HN 0.000 nan 8.310 nan 0.000 0.517