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 3dy4_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.061 174.900 0.268 0.000 0.946 5 G CA 0.000 45.203 45.100 0.172 0.000 0.502 6 T N -4.059 110.559 114.554 0.108 0.000 2.618 6 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 6 T C 1.029 175.649 174.700 -0.133 0.000 1.027 6 T CA 0.522 62.687 62.100 0.109 0.000 1.063 6 T CB 1.282 70.180 68.868 0.050 0.000 1.440 6 T HN 2.571 nan 8.240 nan 0.000 0.505 7 G N -0.487 108.273 108.800 -0.066 0.000 2.136 7 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 7 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 7 G C 0.287 175.103 174.900 -0.140 0.000 0.989 7 G CA 0.452 45.481 45.100 -0.118 0.000 0.682 7 G HN 0.786 nan 8.290 nan 0.000 0.522 8 Y N 1.041 121.323 120.300 -0.030 0.000 2.578 8 Y HA 0.146 4.696 4.550 -0.000 0.000 0.297 8 Y C 2.074 177.997 175.900 0.038 0.000 1.176 8 Y CA 1.064 59.183 58.100 0.031 0.000 1.315 8 Y CB 0.369 38.889 38.460 0.099 0.000 1.031 8 Y HN 0.484 nan 8.280 nan 0.000 0.524 9 D N -1.234 119.203 120.400 0.062 0.000 2.462 9 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 9 D C 0.936 177.275 176.300 0.065 0.000 1.173 9 D CA 0.215 54.229 54.000 0.024 0.000 0.831 9 D CB -0.425 40.295 40.800 -0.132 0.000 1.001 9 D HN 0.359 nan 8.370 nan 0.000 0.499 10 L N -0.681 120.567 121.223 0.041 0.000 2.470 10 L HA 0.199 4.539 4.340 -0.000 0.000 0.219 10 L C 1.090 177.975 176.870 0.025 0.000 1.071 10 L CA 0.117 54.981 54.840 0.040 0.000 0.850 10 L CB 0.254 42.318 42.059 0.009 0.000 1.040 10 L HN -0.116 nan 8.230 nan 0.000 0.475 11 S N -0.223 115.484 115.700 0.012 0.000 2.509 11 S HA 0.187 4.657 4.470 -0.000 0.000 0.297 11 S C 0.700 175.295 174.600 -0.009 0.000 1.118 11 S CA -0.600 57.600 58.200 0.001 0.000 1.074 11 S CB 1.498 64.695 63.200 -0.006 0.000 1.038 11 S HN 0.144 nan 8.310 nan 0.000 0.498 12 N N 2.360 121.047 118.700 -0.021 0.000 2.142 12 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 12 N C 1.473 176.924 175.510 -0.099 0.000 1.023 12 N CA 1.983 55.004 53.050 -0.049 0.000 0.852 12 N CB -0.173 38.291 38.487 -0.038 0.000 0.998 12 N HN 0.538 nan 8.380 nan 0.000 0.424 13 S N -0.631 115.006 115.700 -0.105 0.000 2.660 13 S HA 0.211 4.681 4.470 -0.000 0.000 0.227 13 S C 0.174 174.631 174.600 -0.238 0.000 0.948 13 S CA -0.662 57.420 58.200 -0.196 0.000 0.948 13 S CB -0.473 62.620 63.200 -0.179 0.000 0.779 13 S HN -0.004 nan 8.310 nan 0.000 0.487 14 V N 2.605 122.439 119.914 -0.133 0.000 2.498 14 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 14 V C -0.219 175.857 176.094 -0.030 0.000 1.048 14 V CA -0.659 61.619 62.300 -0.036 0.000 0.967 14 V CB -0.082 31.797 31.823 0.092 0.000 0.988 14 V HN 0.392 nan 8.190 nan 0.000 0.473 15 F N 3.404 123.410 119.950 0.092 0.000 2.438 15 F HA 0.359 4.886 4.527 -0.000 0.000 0.356 15 F C 1.147 176.993 175.800 0.078 0.000 1.099 15 F CA -0.027 58.002 58.000 0.049 0.000 1.185 15 F CB 1.248 40.257 39.000 0.015 0.000 1.115 15 F HN 0.633 nan 8.300 nan 0.000 0.526 16 S N 3.386 119.212 115.700 0.210 0.000 2.624 16 S HA 0.309 4.779 4.470 -0.000 0.000 0.263 16 S C -2.072 172.403 174.600 -0.209 0.000 1.287 16 S CA -1.232 56.931 58.200 -0.060 0.000 0.990 16 S CB 0.918 64.246 63.200 0.212 0.000 0.950 16 S HN 0.392 nan 8.310 nan 0.000 0.561 17 P HA 0.128 nan 4.420 nan 0.000 0.249 17 P C 0.122 177.346 177.300 -0.126 0.000 1.227 17 P CA 0.821 63.759 63.100 -0.270 0.000 0.753 17 P CB -0.649 30.872 31.700 -0.298 0.000 0.966 18 G N -0.940 107.847 108.800 -0.022 0.000 2.533 18 G HA2 0.438 4.398 3.960 -0.000 0.000 0.310 18 G HA3 0.438 4.398 3.960 -0.000 0.000 0.310 18 G C 1.044 175.930 174.900 -0.022 0.000 1.266 18 G CA -0.043 45.041 45.100 -0.025 0.000 0.967 18 G HN 0.181 nan 8.290 nan 0.000 0.493 19 G N 2.209 110.987 108.800 -0.036 0.000 2.594 19 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.249 19 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.249 19 G C 1.155 176.132 174.900 0.129 0.000 1.006 19 G CA 1.761 46.867 45.100 0.010 0.000 0.656 19 G HN 1.393 nan 8.290 nan 0.000 0.565 20 K N -3.118 117.329 120.400 0.078 0.000 7.999 20 K HA -0.246 4.074 4.320 -0.000 0.000 0.193 20 K C 0.886 177.636 176.600 0.250 0.000 1.577 20 K CA 0.859 57.225 56.287 0.131 0.000 0.930 20 K CB -1.576 30.992 32.500 0.114 0.000 0.385 20 K HN 0.682 nan 8.250 nan 0.000 0.442 21 N N 0.452 119.053 118.700 -0.165 0.000 2.456 21 N HA -0.269 4.471 4.740 -0.000 0.000 0.236 21 N C 0.821 176.289 175.510 -0.070 0.000 1.299 21 N CA 1.653 54.646 53.050 -0.095 0.000 0.822 21 N CB -0.502 37.948 38.487 -0.062 0.000 1.240 21 N HN 0.347 nan 8.380 nan 0.000 0.595 22 F N -0.001 119.809 119.950 -0.233 0.000 2.115 22 F HA -0.269 4.258 4.527 0.000 0.000 0.300 22 F C 2.540 177.912 175.800 -0.714 0.000 1.092 22 F CA 1.434 59.138 58.000 -0.493 0.000 1.245 22 F CB -0.322 38.337 39.000 -0.567 0.000 0.995 22 F HN 0.214 nan 8.300 nan 0.000 0.481 23 Q N 0.139 119.766 119.800 -0.288 0.000 2.152 23 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 23 Q C 2.591 178.532 176.000 -0.097 0.000 0.985 23 Q CA 1.458 57.148 55.803 -0.188 0.000 0.863 23 Q CB -0.852 27.844 28.738 -0.071 0.000 0.904 23 Q HN 0.336 nan 8.270 nan 0.000 0.422 24 V N 0.874 120.722 119.914 -0.111 0.000 2.358 24 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 24 V C 2.087 178.171 176.094 -0.016 0.000 1.047 24 V CA 1.680 63.950 62.300 -0.051 0.000 1.035 24 V CB -0.435 31.345 31.823 -0.071 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 E N -0.733 119.424 120.200 -0.072 0.000 2.110 25 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 25 E C 2.186 178.916 176.600 0.217 0.000 0.988 25 E CA 1.378 57.792 56.400 0.023 0.000 0.804 25 E CB -0.145 29.526 29.700 -0.048 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.200 120.554 120.300 0.089 0.000 2.314 26 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 26 Y C 2.288 178.222 175.900 0.055 0.000 1.129 26 Y CA 0.434 58.582 58.100 0.081 0.000 1.201 26 Y CB -1.003 37.508 38.460 0.084 0.000 0.999 26 Y HN 0.027 nan 8.280 nan 0.000 0.541 27 A N -0.101 122.839 122.820 0.200 0.000 1.902 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 27 A C 2.501 180.154 177.584 0.114 0.000 1.181 27 A CA 1.904 54.016 52.037 0.125 0.000 0.623 27 A CB -1.156 17.895 19.000 0.085 0.000 0.818 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 V N 0.672 120.654 119.914 0.114 0.000 2.380 28 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 28 V C 2.535 178.689 176.094 0.101 0.000 1.063 28 V CA 2.233 64.594 62.300 0.101 0.000 1.055 28 V CB -0.680 31.199 31.823 0.094 0.000 0.657 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 K N 0.547 121.018 120.400 0.118 0.000 2.032 29 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 29 K C 2.334 178.977 176.600 0.070 0.000 1.048 29 K CA 1.755 58.096 56.287 0.090 0.000 0.927 29 K CB -0.976 31.575 32.500 0.085 0.000 0.712 29 K HN 0.501 nan 8.250 nan 0.000 0.441 30 A N 1.138 124.002 122.820 0.075 0.000 1.940 30 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 30 A C 2.532 180.157 177.584 0.069 0.000 1.176 30 A CA 1.763 53.838 52.037 0.063 0.000 0.631 30 A CB -0.633 18.405 19.000 0.062 0.000 0.814 30 A HN 0.081 nan 8.150 nan 0.000 0.446 31 V N 0.277 120.238 119.914 0.079 0.000 2.270 31 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 31 V C 2.308 178.447 176.094 0.074 0.000 1.043 31 V CA 2.159 64.510 62.300 0.084 0.000 1.014 31 V CB -1.008 30.869 31.823 0.091 0.000 0.645 31 V HN 0.669 nan 8.190 nan 0.000 0.447 32 E N 0.462 120.702 120.200 0.067 0.000 2.209 32 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 32 E C 1.891 178.518 176.600 0.044 0.000 0.993 32 E CA 1.087 57.520 56.400 0.055 0.000 0.819 32 E CB -0.331 29.401 29.700 0.053 0.000 0.745 32 E HN 0.581 nan 8.360 nan 0.000 0.477 33 N N 1.077 119.804 118.700 0.045 0.000 2.467 33 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 33 N C 0.564 176.098 175.510 0.041 0.000 1.106 33 N CA 0.158 53.230 53.050 0.036 0.000 0.892 33 N CB 0.293 38.799 38.487 0.033 0.000 0.969 33 N HN 0.036 nan 8.380 nan 0.000 0.454 34 G N -0.468 108.364 108.800 0.053 0.000 2.588 34 G HA2 0.165 4.125 3.960 -0.000 0.000 0.281 34 G HA3 0.165 4.125 3.960 -0.000 0.000 0.281 34 G C -0.266 174.666 174.900 0.052 0.000 1.236 34 G CA -0.259 44.879 45.100 0.062 0.000 0.969 34 G HN 0.041 nan 8.290 nan 0.000 0.504 35 T N -0.549 114.039 114.554 0.058 0.000 2.855 35 T HA 0.301 4.651 4.350 -0.000 0.000 0.314 35 T C 0.815 175.537 174.700 0.038 0.000 1.077 35 T CA 0.493 62.619 62.100 0.044 0.000 1.095 35 T CB 0.623 69.522 68.868 0.052 0.000 0.987 35 T HN 0.573 nan 8.240 nan 0.000 0.546 36 T N 1.848 116.411 114.554 0.015 0.000 2.889 36 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 36 T C -0.545 174.169 174.700 0.022 0.000 0.995 36 T CA -0.619 61.489 62.100 0.013 0.000 1.092 36 T CB 0.126 68.987 68.868 -0.012 0.000 0.954 36 T HN 0.703 nan 8.240 nan 0.000 0.506 37 S N 4.002 119.724 115.700 0.037 0.000 2.533 37 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 37 S C -1.098 173.537 174.600 0.058 0.000 1.143 37 S CA -0.925 57.306 58.200 0.051 0.000 0.891 37 S CB 1.173 64.404 63.200 0.052 0.000 1.105 37 S HN 0.866 nan 8.310 nan 0.000 0.468 38 I N -1.678 118.937 120.570 0.074 0.000 3.264 38 I HA 1.044 5.214 4.170 -0.000 0.000 0.315 38 I C -0.049 176.117 176.117 0.082 0.000 1.154 38 I CA -1.226 60.111 61.300 0.060 0.000 0.962 38 I CB 1.228 39.250 38.000 0.037 0.000 1.265 38 I HN 1.052 nan 8.210 nan 0.000 0.463 39 G N 1.740 110.547 108.800 0.012 0.000 2.740 39 G HA2 0.742 4.702 3.960 -0.000 0.000 0.296 39 G HA3 0.742 4.702 3.960 -0.000 0.000 0.296 39 G C -1.539 173.291 174.900 -0.118 0.000 1.439 39 G CA -0.575 44.473 45.100 -0.087 0.000 1.066 39 G HN 0.639 nan 8.290 nan 0.000 0.527 40 I N 1.414 121.877 120.570 -0.179 0.000 2.418 40 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 40 I C -0.001 176.026 176.117 -0.149 0.000 1.008 40 I CA -0.860 60.372 61.300 -0.114 0.000 1.104 40 I CB 2.450 40.407 38.000 -0.071 0.000 1.264 40 I HN 0.335 nan 8.210 nan 0.000 0.438 41 K N 6.853 127.189 120.400 -0.106 0.000 2.284 41 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 41 K C -0.152 176.401 176.600 -0.078 0.000 1.081 41 K CA -0.501 55.722 56.287 -0.106 0.000 0.910 41 K CB 0.689 33.134 32.500 -0.091 0.000 1.088 41 K HN 0.879 nan 8.250 nan 0.000 0.478 42 C N 1.897 121.154 119.300 -0.072 0.000 2.478 42 C HA 0.302 4.762 4.460 -0.000 0.000 0.379 42 C C 1.605 176.561 174.990 -0.056 0.000 1.470 42 C CA -0.530 58.459 59.018 -0.049 0.000 2.066 42 C CB 0.031 27.757 27.740 -0.023 0.000 2.001 42 C HN 1.004 nan 8.230 nan 0.000 0.550 43 N N 0.388 119.061 118.700 -0.046 0.000 2.573 43 N HA -0.090 4.650 4.740 -0.000 0.000 0.187 43 N C 0.137 175.613 175.510 -0.056 0.000 1.107 43 N CA 1.152 54.172 53.050 -0.050 0.000 0.918 43 N CB -0.279 38.185 38.487 -0.039 0.000 0.966 43 N HN 0.919 nan 8.380 nan 0.000 0.448 44 D N -1.321 119.043 120.400 -0.060 0.000 2.969 44 D HA 0.229 4.869 4.640 -0.000 0.000 0.317 44 D C 0.183 176.438 176.300 -0.074 0.000 1.650 44 D CA -0.354 53.606 54.000 -0.066 0.000 0.789 44 D CB 0.288 41.049 40.800 -0.065 0.000 1.277 44 D HN 0.264 nan 8.370 nan 0.000 0.463 45 G N -0.627 108.132 108.800 -0.069 0.000 2.336 45 G HA2 0.520 4.480 3.960 -0.000 0.000 0.286 45 G HA3 0.520 4.480 3.960 -0.000 0.000 0.286 45 G C -1.634 173.225 174.900 -0.067 0.000 1.269 45 G CA -0.029 45.034 45.100 -0.061 0.000 0.873 45 G HN 0.814 nan 8.290 nan 0.000 0.494 46 V N -2.950 116.919 119.914 -0.075 0.000 3.049 46 V HA 0.910 5.030 4.120 -0.000 0.000 0.309 46 V C -0.772 175.166 176.094 -0.260 0.000 1.148 46 V CA -1.036 61.138 62.300 -0.210 0.000 0.990 46 V CB 1.444 33.078 31.823 -0.315 0.000 1.039 46 V HN 1.119 nan 8.190 nan 0.000 0.430 47 V N 2.932 122.614 119.914 -0.387 0.000 2.604 47 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 47 V C -0.917 174.877 176.094 -0.500 0.000 1.043 47 V CA -0.267 61.880 62.300 -0.255 0.000 0.888 47 V CB 1.694 33.477 31.823 -0.066 0.000 0.995 47 V HN 0.804 nan 8.190 nan 0.000 0.429 48 F N 2.312 122.294 119.950 0.053 0.000 2.532 48 F HA 0.885 5.412 4.527 -0.000 0.000 0.321 48 F C 0.323 176.135 175.800 0.020 0.000 1.089 48 F CA -0.546 57.476 58.000 0.036 0.000 0.926 48 F CB 2.199 41.228 39.000 0.048 0.000 1.168 48 F HN 0.619 nan 8.300 nan 0.000 0.459 49 A N 1.810 124.751 122.820 0.200 0.000 2.572 49 A HA 0.877 5.197 4.320 -0.000 0.000 0.295 49 A C -1.923 175.732 177.584 0.118 0.000 1.072 49 A CA -0.841 51.278 52.037 0.136 0.000 0.691 49 A CB 2.036 21.096 19.000 0.100 0.000 1.291 49 A HN 0.746 nan 8.150 nan 0.000 0.404 50 V N 0.482 120.459 119.914 0.105 0.000 3.120 50 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 50 V C -0.829 175.316 176.094 0.085 0.000 1.238 50 V CA -0.533 61.813 62.300 0.076 0.000 1.008 50 V CB 1.975 33.828 31.823 0.051 0.000 1.064 50 V HN 1.072 nan 8.190 nan 0.000 0.434 51 E N 3.938 124.168 120.200 0.050 0.000 2.229 51 E HA 0.385 4.735 4.350 -0.000 0.000 0.283 51 E C -0.909 175.748 176.600 0.094 0.000 1.030 51 E CA -0.472 55.955 56.400 0.045 0.000 0.836 51 E CB 0.905 30.560 29.700 -0.075 0.000 1.068 51 E HN 0.543 nan 8.360 nan 0.000 0.401 52 K N 5.265 125.763 120.400 0.164 0.000 2.464 52 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 52 K C -0.582 176.100 176.600 0.136 0.000 1.000 52 K CA -0.477 55.878 56.287 0.114 0.000 0.951 52 K CB 1.073 33.619 32.500 0.077 0.000 1.183 52 K HN 0.499 nan 8.250 nan 0.000 0.445 53 L N 4.260 125.554 121.223 0.119 0.000 2.455 53 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 53 L C 0.472 177.396 176.870 0.089 0.000 1.174 53 L CA -0.200 54.719 54.840 0.131 0.000 0.869 53 L CB 0.398 42.525 42.059 0.112 0.000 1.130 53 L HN 0.478 nan 8.230 nan 0.000 0.474 54 I N 3.473 124.095 120.570 0.086 0.000 2.224 54 I HA 0.009 4.179 4.170 -0.000 0.000 0.293 54 I C 1.263 177.410 176.117 0.049 0.000 1.155 54 I CA -0.000 61.328 61.300 0.047 0.000 1.297 54 I CB 0.344 38.359 38.000 0.024 0.000 1.487 54 I HN 0.714 nan 8.210 nan 0.000 0.564 55 T N 2.391 116.972 114.554 0.044 0.000 2.869 55 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 55 T C 0.884 175.602 174.700 0.029 0.000 1.082 55 T CA 1.377 63.500 62.100 0.038 0.000 1.123 55 T CB -0.116 68.772 68.868 0.033 0.000 0.856 55 T HN 0.738 nan 8.240 nan 0.000 0.499 56 S N -1.364 114.350 115.700 0.023 0.000 2.622 56 S HA 0.308 4.778 4.470 -0.000 0.000 0.275 56 S C 0.019 174.625 174.600 0.011 0.000 1.112 56 S CA -0.962 57.248 58.200 0.017 0.000 0.837 56 S CB 1.050 64.259 63.200 0.015 0.000 1.082 56 S HN -0.190 nan 8.310 nan 0.000 0.456 57 K N 1.103 121.507 120.400 0.007 0.000 2.211 57 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 57 K C 1.754 178.355 176.600 0.000 0.000 1.047 57 K CA 1.329 57.617 56.287 0.002 0.000 0.935 57 K CB -0.812 31.689 32.500 0.002 0.000 0.728 57 K HN 0.679 nan 8.250 nan 0.000 0.452 58 L N 0.604 121.829 121.223 0.003 0.000 2.265 58 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 58 L C 0.558 177.429 176.870 0.002 0.000 1.117 58 L CA 0.089 54.931 54.840 0.003 0.000 0.782 58 L CB -0.351 41.711 42.059 0.005 0.000 0.914 58 L HN 0.010 nan 8.230 nan 0.000 0.441 59 L N 0.287 121.512 121.223 0.003 0.000 2.418 59 L HA 0.054 4.394 4.340 -0.000 0.000 0.274 59 L C 0.097 176.964 176.870 -0.005 0.000 1.135 59 L CA 0.431 55.272 54.840 0.002 0.000 0.870 59 L CB 0.858 42.920 42.059 0.005 0.000 1.154 59 L HN -0.234 nan 8.230 nan 0.000 0.462 60 V N 6.905 126.815 119.914 -0.007 0.000 2.493 60 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 60 V C -1.802 174.281 176.094 -0.017 0.000 1.016 60 V CA -1.221 61.072 62.300 -0.012 0.000 1.097 60 V CB 0.086 31.901 31.823 -0.012 0.000 0.947 60 V HN 0.674 nan 8.190 nan 0.000 0.479 61 P HA 0.099 nan 4.420 nan 0.000 0.268 61 P C 0.352 177.632 177.300 -0.033 0.000 1.205 61 P CA 0.145 63.227 63.100 -0.030 0.000 0.771 61 P CB 0.339 32.019 31.700 -0.034 0.000 0.858 62 Q N 0.369 120.147 119.800 -0.037 0.000 2.305 62 Q HA -0.249 4.091 4.340 -0.000 0.000 0.203 62 Q C 0.978 176.946 176.000 -0.053 0.000 0.663 62 Q CA 1.375 57.151 55.803 -0.045 0.000 1.389 62 Q CB -1.495 27.215 28.738 -0.047 0.000 1.566 62 Q HN 0.552 nan 8.270 nan 0.000 0.755 63 K N 0.599 120.975 120.400 -0.040 0.000 2.262 63 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 63 K C 0.642 177.220 176.600 -0.035 0.000 1.049 63 K CA 0.301 56.564 56.287 -0.040 0.000 0.979 63 K CB 0.227 32.711 32.500 -0.027 0.000 0.773 63 K HN 0.275 nan 8.250 nan 0.000 0.474 64 N N 2.175 120.862 118.700 -0.022 0.000 3.229 64 N HA 0.063 4.803 4.740 -0.000 0.000 0.275 64 N C -0.579 174.926 175.510 -0.009 0.000 1.225 64 N CA -0.040 53.006 53.050 -0.008 0.000 1.119 64 N CB 0.862 39.354 38.487 0.009 0.000 1.392 64 N HN -0.201 nan 8.380 nan 0.000 0.520 65 V N 1.648 121.540 119.914 -0.036 0.000 2.617 65 V HA -0.087 4.033 4.120 -0.000 0.000 0.304 65 V C 1.548 177.651 176.094 0.014 0.000 1.040 65 V CA 0.641 62.917 62.300 -0.040 0.000 1.149 65 V CB 0.894 32.631 31.823 -0.143 0.000 0.914 65 V HN 0.425 nan 8.190 nan 0.000 0.487 66 K N 3.432 123.855 120.400 0.038 0.000 2.262 66 K HA 0.321 4.641 4.320 -0.000 0.000 0.200 66 K C 0.531 177.100 176.600 -0.051 0.000 1.058 66 K CA 0.201 56.481 56.287 -0.012 0.000 0.974 66 K CB 0.263 32.738 32.500 -0.043 0.000 0.910 66 K HN 0.515 nan 8.250 nan 0.000 0.484 67 I N 2.811 123.430 120.570 0.080 0.000 2.618 67 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 67 I C 0.078 176.281 176.117 0.144 0.000 1.146 67 I CA 0.515 61.849 61.300 0.057 0.000 1.425 67 I CB 0.484 38.569 38.000 0.141 0.000 1.383 67 I HN 0.184 nan 8.210 nan 0.000 0.562 68 Q N 4.397 124.165 119.800 -0.054 0.000 2.348 68 Q HA 0.611 4.951 4.340 -0.000 0.000 0.271 68 Q C -1.055 174.787 176.000 -0.263 0.000 1.067 68 Q CA -0.776 55.006 55.803 -0.035 0.000 0.839 68 Q CB 3.322 32.070 28.738 0.016 0.000 1.354 68 Q HN 0.508 nan 8.270 nan 0.000 0.447 69 V N 1.763 121.535 119.914 -0.236 0.000 2.630 69 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 69 V C -1.113 174.826 176.094 -0.260 0.000 1.046 69 V CA -0.507 61.545 62.300 -0.414 0.000 0.934 69 V CB 1.859 33.511 31.823 -0.283 0.000 1.003 69 V HN 0.542 nan 8.190 nan 0.000 0.451 70 V N 6.321 126.028 119.914 -0.345 0.000 2.448 70 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 70 V C 0.267 176.182 176.094 -0.299 0.000 1.025 70 V CA 0.495 62.602 62.300 -0.322 0.000 0.859 70 V CB 0.939 32.447 31.823 -0.525 0.000 0.988 70 V HN 1.236 nan 8.190 nan 0.000 0.431 71 D N 3.509 123.819 120.400 -0.149 0.000 3.798 71 D HA -0.265 4.375 4.640 -0.000 0.000 0.150 71 D C 1.215 177.519 176.300 0.007 0.000 0.953 71 D CA 2.201 56.179 54.000 -0.036 0.000 1.089 71 D CB -0.241 40.584 40.800 0.041 0.000 0.535 71 D HN 0.614 nan 8.370 nan 0.000 0.563 72 R N -1.779 118.789 120.500 0.114 0.000 2.517 72 R HA 0.191 4.531 4.340 -0.000 0.000 0.265 72 R C 0.918 177.318 176.300 0.166 0.000 0.921 72 R CA 0.640 56.809 56.100 0.114 0.000 1.054 72 R CB 0.352 30.709 30.300 0.095 0.000 1.340 72 R HN 0.553 nan 8.270 nan 0.000 0.551 73 H N -1.097 117.948 119.070 -0.042 0.000 2.755 73 H HA 0.313 4.869 4.556 -0.000 0.000 0.273 73 H C 0.221 175.536 175.328 -0.023 0.000 1.055 73 H CA -0.179 55.862 56.048 -0.011 0.000 1.191 73 H CB 0.576 30.325 29.762 -0.022 0.000 1.536 73 H HN -0.029 nan 8.280 nan 0.000 0.529 74 I N 1.417 121.687 120.570 -0.500 0.000 2.493 74 I HA 0.520 4.690 4.170 -0.000 0.000 0.298 74 I C 0.237 176.079 176.117 -0.459 0.000 0.998 74 I CA -0.915 60.083 61.300 -0.503 0.000 1.137 74 I CB 2.170 39.643 38.000 -0.878 0.000 1.310 74 I HN 0.179 nan 8.210 nan 0.000 0.445 75 G N 4.086 112.658 108.800 -0.380 0.000 2.513 75 G HA2 0.601 4.561 3.960 -0.000 0.000 0.317 75 G HA3 0.601 4.561 3.960 -0.000 0.000 0.317 75 G C -1.376 173.030 174.900 -0.823 0.000 1.277 75 G CA -0.245 44.380 45.100 -0.792 0.000 0.955 75 G HN 0.672 nan 8.290 nan 0.000 0.484 76 C N 0.873 119.792 119.300 -0.634 0.000 2.547 76 C HA 0.827 5.287 4.460 -0.000 0.000 0.313 76 C C -0.220 174.586 174.990 -0.307 0.000 1.191 76 C CA -0.703 58.130 59.018 -0.309 0.000 1.474 76 C CB 1.006 28.713 27.740 -0.055 0.000 2.081 76 C HN 0.658 nan 8.230 nan 0.000 0.476 77 V N 3.828 123.632 119.914 -0.183 0.000 3.012 77 V HA 0.862 4.982 4.120 -0.000 0.000 0.307 77 V C -1.830 174.207 176.094 -0.096 0.000 1.166 77 V CA -0.344 61.796 62.300 -0.267 0.000 0.974 77 V CB 2.208 33.972 31.823 -0.099 0.000 1.040 77 V HN 0.943 nan 8.190 nan 0.000 0.428 78 Y N 1.702 122.041 120.300 0.065 0.000 2.625 78 Y HA 0.872 5.422 4.550 -0.000 0.000 0.338 78 Y C -0.534 175.407 175.900 0.069 0.000 1.123 78 Y CA -1.274 56.868 58.100 0.070 0.000 1.046 78 Y CB 1.558 40.055 38.460 0.061 0.000 1.299 78 Y HN 0.395 nan 8.280 nan 0.000 0.464 79 S N 0.442 116.310 115.700 0.280 0.000 2.513 79 S HA 0.884 5.354 4.470 -0.000 0.000 0.299 79 S C 0.148 174.862 174.600 0.191 0.000 1.087 79 S CA -0.092 58.224 58.200 0.193 0.000 1.012 79 S CB 1.347 64.619 63.200 0.121 0.000 1.044 79 S HN 1.612 nan 8.310 nan 0.000 0.485 80 G N 1.446 110.343 108.800 0.162 0.000 2.250 80 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.196 80 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.196 80 G C -1.500 173.472 174.900 0.121 0.000 1.308 80 G CA -1.098 44.077 45.100 0.125 0.000 1.207 80 G HN 0.661 nan 8.290 nan 0.000 0.505 81 L N 2.356 123.633 121.223 0.090 0.000 2.433 81 L HA 0.192 4.532 4.340 -0.000 0.000 0.284 81 L C 1.935 178.849 176.870 0.074 0.000 1.120 81 L CA -0.886 53.995 54.840 0.068 0.000 0.879 81 L CB 0.299 42.379 42.059 0.035 0.000 1.232 81 L HN 0.432 nan 8.230 nan 0.000 0.454 82 I N 4.770 125.418 120.570 0.129 0.000 2.087 82 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 82 I C 0.004 176.177 176.117 0.093 0.000 1.054 82 I CA 1.374 62.794 61.300 0.199 0.000 1.311 82 I CB -2.015 36.109 38.000 0.208 0.000 1.024 82 I HN 0.444 nan 8.210 nan 0.000 0.402 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 1.161 178.481 177.300 0.034 0.000 1.150 83 P CA 1.579 64.708 63.100 0.049 0.000 0.843 83 P CB -0.011 31.706 31.700 0.028 0.000 0.787 84 D N -1.323 119.082 120.400 0.009 0.000 2.178 84 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 84 D C 2.196 178.507 176.300 0.019 0.000 0.980 84 D CA 1.503 55.541 54.000 0.064 0.000 0.842 84 D CB -1.020 39.815 40.800 0.057 0.000 0.948 84 D HN 0.138 nan 8.370 nan 0.000 0.472 85 G N 0.390 108.987 108.800 -0.339 0.000 2.404 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 85 G C 1.699 176.238 174.900 -0.601 0.000 1.174 85 G CA 0.274 44.697 45.100 -1.127 0.000 0.780 85 G HN 0.188 nan 8.290 nan 0.000 0.537 86 R N -0.579 119.825 120.500 -0.159 0.000 2.080 86 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 86 R C 2.340 178.674 176.300 0.057 0.000 1.137 86 R CA 1.614 57.751 56.100 0.062 0.000 0.943 86 R CB -0.691 29.681 30.300 0.119 0.000 0.846 86 R HN 0.531 nan 8.270 nan 0.000 0.431 87 H N 0.897 119.977 119.070 0.015 0.000 2.321 87 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 87 H C 1.867 177.253 175.328 0.096 0.000 1.102 87 H CA 2.031 58.134 56.048 0.091 0.000 1.266 87 H CB -0.316 29.544 29.762 0.163 0.000 1.363 87 H HN 0.094 nan 8.280 nan 0.000 0.492 88 L N -0.217 120.990 121.223 -0.028 0.000 2.046 88 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 88 L C 2.451 179.173 176.870 -0.245 0.000 1.077 88 L CA 1.374 56.071 54.840 -0.238 0.000 0.747 88 L CB -0.775 41.039 42.059 -0.408 0.000 0.896 88 L HN 0.274 nan 8.230 nan 0.000 0.432 89 V N -0.034 119.796 119.914 -0.139 0.000 2.343 89 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 89 V C 2.234 178.273 176.094 -0.091 0.000 1.051 89 V CA 2.109 64.367 62.300 -0.070 0.000 1.036 89 V CB -0.877 30.969 31.823 0.037 0.000 0.654 89 V HN 0.568 nan 8.190 nan 0.000 0.451 90 N N 0.002 118.643 118.700 -0.097 0.000 2.069 90 N HA -0.261 4.478 4.740 -0.000 0.000 0.191 90 N C 2.021 177.428 175.510 -0.171 0.000 1.031 90 N CA 1.424 54.415 53.050 -0.098 0.000 0.852 90 N CB -0.195 38.254 38.487 -0.065 0.000 1.018 90 N HN 0.272 nan 8.380 nan 0.000 0.423 91 R N 0.988 121.306 120.500 -0.303 0.000 2.120 91 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 91 R C 2.063 178.154 176.300 -0.349 0.000 1.123 91 R CA 1.533 57.365 56.100 -0.447 0.000 0.975 91 R CB -0.847 28.929 30.300 -0.873 0.000 0.866 91 R HN 0.232 nan 8.270 nan 0.000 0.446 92 G N -0.082 108.563 108.800 -0.259 0.000 2.402 92 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 92 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 92 G C 1.400 176.338 174.900 0.062 0.000 1.162 92 G CA 0.650 45.707 45.100 -0.073 0.000 0.777 92 G HN 0.334 nan 8.290 nan 0.000 0.539 93 R N 0.406 120.892 120.500 -0.024 0.000 2.081 93 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 93 R C 2.564 178.849 176.300 -0.026 0.000 1.131 93 R CA 1.481 57.563 56.100 -0.030 0.000 0.960 93 R CB -0.256 30.019 30.300 -0.041 0.000 0.856 93 R HN 0.463 nan 8.270 nan 0.000 0.436 94 E N 0.265 120.430 120.200 -0.059 0.000 2.051 94 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 94 E C 1.923 178.501 176.600 -0.036 0.000 0.991 94 E CA 1.096 57.462 56.400 -0.056 0.000 0.799 94 E CB 0.003 29.645 29.700 -0.096 0.000 0.748 94 E HN 0.201 nan 8.360 nan 0.000 0.449 95 E N 0.699 120.862 120.200 -0.062 0.000 2.085 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 95 E C 1.828 178.477 176.600 0.081 0.000 0.994 95 E CA 1.433 57.817 56.400 -0.027 0.000 0.801 95 E CB -0.172 29.455 29.700 -0.123 0.000 0.743 95 E HN 0.273 nan 8.360 nan 0.000 0.453 96 A N 0.263 123.141 122.820 0.097 0.000 1.929 96 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 96 A C 2.351 180.011 177.584 0.127 0.000 1.176 96 A CA 1.664 53.764 52.037 0.105 0.000 0.628 96 A CB -0.762 18.246 19.000 0.012 0.000 0.816 96 A HN 0.336 nan 8.150 nan 0.000 0.444 97 A N -0.040 122.822 122.820 0.071 0.000 1.877 97 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 97 A C 2.535 180.155 177.584 0.060 0.000 1.186 97 A CA 2.325 54.395 52.037 0.055 0.000 0.620 97 A CB -1.081 17.931 19.000 0.019 0.000 0.822 97 A HN 0.833 nan 8.150 nan 0.000 0.443 98 S N -1.071 114.660 115.700 0.052 0.000 2.353 98 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 98 S C 1.882 176.496 174.600 0.024 0.000 1.035 98 S CA 1.886 60.097 58.200 0.019 0.000 1.025 98 S CB -0.683 62.526 63.200 0.015 0.000 0.902 98 S HN 0.604 nan 8.310 nan 0.000 0.440 99 F N 2.523 122.455 119.950 -0.029 0.000 2.095 99 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 99 F C 2.455 178.258 175.800 0.004 0.000 1.104 99 F CA 2.279 60.289 58.000 0.017 0.000 1.232 99 F CB -0.552 38.529 39.000 0.136 0.000 0.987 99 F HN 0.267 nan 8.300 nan 0.000 0.475 100 K N 0.623 121.229 120.400 0.344 0.000 2.057 100 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 100 K C 2.365 178.977 176.600 0.020 0.000 1.049 100 K CA 1.629 58.045 56.287 0.216 0.000 0.931 100 K CB -0.341 32.262 32.500 0.171 0.000 0.714 100 K HN 0.276 nan 8.250 nan 0.000 0.440 101 K N 0.477 120.861 120.400 -0.027 0.000 2.113 101 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 101 K C 2.092 178.593 176.600 -0.164 0.000 1.047 101 K CA 1.476 57.716 56.287 -0.078 0.000 0.928 101 K CB -0.063 32.393 32.500 -0.073 0.000 0.716 101 K HN 0.167 nan 8.250 nan 0.000 0.446 102 L N -0.426 120.596 121.223 -0.334 0.000 2.253 102 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 102 L C 1.130 177.708 176.870 -0.487 0.000 1.078 102 L CA 1.248 55.782 54.840 -0.509 0.000 0.805 102 L CB 0.019 41.573 42.059 -0.842 0.000 0.963 102 L HN 0.131 nan 8.230 nan 0.000 0.459 103 Y N -0.935 119.214 120.300 -0.252 0.000 2.458 103 Y HA 0.230 4.780 4.550 -0.000 0.000 0.256 103 Y C 1.764 177.603 175.900 -0.103 0.000 1.159 103 Y CA -0.105 57.847 58.100 -0.247 0.000 1.261 103 Y CB -0.003 38.141 38.460 -0.526 0.000 1.119 103 Y HN 0.147 nan 8.280 nan 0.000 0.524 104 K N 0.056 120.487 120.400 0.052 0.000 5.503 104 K HA -0.275 4.045 4.320 -0.000 0.000 0.447 104 K C 0.514 177.174 176.600 0.099 0.000 0.396 104 K CA 2.087 58.410 56.287 0.059 0.000 1.904 104 K CB -1.856 30.669 32.500 0.042 0.000 0.786 104 K HN 0.323 nan 8.250 nan 0.000 0.639 105 T N 3.299 117.942 114.554 0.147 0.000 2.870 105 T HA 0.354 4.703 4.350 -0.000 0.000 0.300 105 T C -2.505 172.330 174.700 0.224 0.000 0.989 105 T CA -1.379 60.813 62.100 0.153 0.000 1.139 105 T CB 0.667 69.631 68.868 0.160 0.000 0.920 105 T HN 0.255 nan 8.240 nan 0.000 0.537 106 P HA 0.095 nan 4.420 nan 0.000 0.266 106 P C 0.449 177.761 177.300 0.020 0.000 1.195 106 P CA -0.312 62.788 63.100 -0.000 0.000 0.768 106 P CB 0.315 31.833 31.700 -0.303 0.000 0.838 107 I N 4.603 125.167 120.570 -0.009 0.000 2.821 107 I HA -0.046 4.123 4.170 -0.000 0.000 0.294 107 I C -1.982 174.042 176.117 -0.155 0.000 1.210 107 I CA -1.409 59.614 61.300 -0.462 0.000 1.430 107 I CB 0.248 37.908 38.000 -0.566 0.000 1.356 107 I HN 0.243 nan 8.210 nan 0.000 0.563 108 P HA 0.012 nan 4.420 nan 0.000 0.269 108 P C 0.756 178.015 177.300 -0.068 0.000 1.209 108 P CA -0.305 62.749 63.100 -0.076 0.000 0.776 108 P CB 0.518 32.173 31.700 -0.075 0.000 0.876 109 I N 3.669 124.216 120.570 -0.038 0.000 2.226 109 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 109 I C -0.818 175.295 176.117 -0.007 0.000 1.100 109 I CA 1.854 63.175 61.300 0.034 0.000 1.374 109 I CB -2.869 35.210 38.000 0.131 0.000 1.057 109 I HN 0.357 nan 8.210 nan 0.000 0.413 110 P HA -0.087 nan 4.420 nan 0.000 0.216 110 P C 1.785 179.007 177.300 -0.129 0.000 1.153 110 P CA 1.956 65.006 63.100 -0.083 0.000 0.848 110 P CB 0.018 31.726 31.700 0.013 0.000 0.787 111 A N -1.116 121.644 122.820 -0.100 0.000 1.902 111 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 111 A C 2.107 179.602 177.584 -0.148 0.000 1.181 111 A CA 1.406 53.377 52.037 -0.110 0.000 0.623 111 A CB -1.864 17.028 19.000 -0.181 0.000 0.818 111 A HN 0.142 nan 8.150 nan 0.000 0.443 112 F N 1.023 120.787 119.950 -0.309 0.000 2.134 112 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 112 F C 2.501 178.052 175.800 -0.414 0.000 1.097 112 F CA 0.921 58.718 58.000 -0.339 0.000 1.264 112 F CB -0.538 38.281 39.000 -0.302 0.000 1.001 112 F HN 0.258 nan 8.300 nan 0.000 0.479 113 A N -0.118 122.450 122.820 -0.420 0.000 1.865 113 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 113 A C 1.979 179.025 177.584 -0.895 0.000 1.191 113 A CA 2.224 53.811 52.037 -0.750 0.000 0.623 113 A CB -1.366 16.900 19.000 -1.223 0.000 0.826 113 A HN 0.465 nan 8.150 nan 0.000 0.444 114 D N -1.305 118.785 120.400 -0.517 0.000 2.178 114 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 114 D C 2.171 178.341 176.300 -0.218 0.000 0.980 114 D CA 0.832 54.713 54.000 -0.200 0.000 0.842 114 D CB -0.004 40.801 40.800 0.009 0.000 0.948 114 D HN 0.177 nan 8.370 nan 0.000 0.472 115 R N -0.041 120.263 120.500 -0.327 0.000 2.073 115 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 115 R C 2.463 178.538 176.300 -0.374 0.000 1.134 115 R CA 0.649 56.569 56.100 -0.301 0.000 0.952 115 R CB -0.987 29.108 30.300 -0.342 0.000 0.850 115 R HN 0.354 nan 8.270 nan 0.000 0.433 116 L N -0.588 120.244 121.223 -0.652 0.000 2.017 116 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 116 L C 2.540 179.229 176.870 -0.302 0.000 1.073 116 L CA 1.596 56.086 54.840 -0.584 0.000 0.745 116 L CB -1.183 40.331 42.059 -0.908 0.000 0.894 116 L HN 0.307 nan 8.230 nan 0.000 0.432 117 G N -0.585 108.050 108.800 -0.274 0.000 2.491 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 117 G C 1.496 176.420 174.900 0.039 0.000 1.180 117 G CA 0.367 45.480 45.100 0.021 0.000 0.774 117 G HN 0.302 nan 8.290 nan 0.000 0.562 118 Q N -0.609 119.210 119.800 0.033 0.000 2.096 118 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 118 Q C 2.233 178.298 176.000 0.108 0.000 0.982 118 Q CA 1.328 57.166 55.803 0.059 0.000 0.850 118 Q CB -0.542 28.227 28.738 0.052 0.000 0.901 118 Q HN 0.649 nan 8.270 nan 0.000 0.422 119 Y N 1.194 121.458 120.300 -0.059 0.000 2.114 119 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 119 Y C 2.301 178.254 175.900 0.089 0.000 1.143 119 Y CA 1.070 59.171 58.100 0.001 0.000 1.135 119 Y CB -0.399 37.980 38.460 -0.135 0.000 0.980 119 Y HN -0.164 nan 8.280 nan 0.000 0.499 120 V N 0.991 120.837 119.914 -0.114 0.000 2.490 120 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 120 V C 2.464 178.581 176.094 0.038 0.000 1.061 120 V CA 2.181 64.381 62.300 -0.167 0.000 1.064 120 V CB -0.679 30.998 31.823 -0.244 0.000 0.670 120 V HN 0.468 nan 8.190 nan 0.000 0.461 121 Q N 0.231 120.047 119.800 0.028 0.000 2.224 121 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 121 Q C 2.239 178.247 176.000 0.013 0.000 0.970 121 Q CA 1.774 57.586 55.803 0.016 0.000 0.865 121 Q CB -0.181 28.557 28.738 -0.000 0.000 0.922 121 Q HN 0.617 nan 8.270 nan 0.000 0.445 122 A N 0.104 122.962 122.820 0.064 0.000 1.972 122 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 122 A C 1.117 178.690 177.584 -0.019 0.000 1.169 122 A CA 1.454 53.510 52.037 0.032 0.000 0.635 122 A CB -0.761 18.305 19.000 0.110 0.000 0.810 122 A HN 0.464 nan 8.150 nan 0.000 0.446 123 H N -0.273 118.769 119.070 -0.047 0.000 2.607 123 H HA 0.158 4.714 4.556 -0.000 0.000 0.288 123 H C 1.371 176.653 175.328 -0.077 0.000 1.058 123 H CA 1.170 57.193 56.048 -0.042 0.000 1.178 123 H CB -0.140 29.596 29.762 -0.044 0.000 1.340 123 H HN 0.597 nan 8.280 nan 0.000 0.591 124 T N -3.660 110.862 114.554 -0.053 0.000 3.144 124 T HA 0.175 4.525 4.350 -0.000 0.000 0.290 124 T C 1.202 175.751 174.700 -0.252 0.000 0.966 124 T CA -0.173 61.855 62.100 -0.121 0.000 0.907 124 T CB -0.171 68.638 68.868 -0.098 0.000 1.152 124 T HN 0.234 nan 8.240 nan 0.000 0.532 125 L N -0.291 120.687 121.223 -0.408 0.000 2.513 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.222 125 L C -0.326 176.062 176.870 -0.803 0.000 1.096 125 L CA 0.043 54.468 54.840 -0.693 0.000 0.857 125 L CB 0.136 41.582 42.059 -1.021 0.000 1.026 125 L HN 0.270 nan 8.230 nan 0.000 0.469 126 Y N -1.344 118.901 120.300 -0.092 0.000 2.576 126 Y HA 0.196 4.746 4.550 -0.000 0.000 0.346 126 Y C 0.835 176.686 175.900 -0.082 0.000 1.018 126 Y CA -1.647 56.402 58.100 -0.084 0.000 1.050 126 Y CB 0.665 39.069 38.460 -0.094 0.000 1.280 126 Y HN -0.044 nan 8.280 nan 0.000 0.474 127 N N -1.277 117.482 118.700 0.098 0.000 2.336 127 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 127 N C 0.419 175.942 175.510 0.021 0.000 1.113 127 N CA 0.594 53.662 53.050 0.031 0.000 0.858 127 N CB 0.156 38.652 38.487 0.016 0.000 0.970 127 N HN 0.465 nan 8.380 nan 0.000 0.471 128 S N -0.115 115.605 115.700 0.034 0.000 2.575 128 S HA 0.151 4.621 4.470 -0.000 0.000 0.215 128 S C 0.545 175.127 174.600 -0.031 0.000 0.966 128 S CA -0.370 57.821 58.200 -0.014 0.000 0.911 128 S CB -0.301 62.869 63.200 -0.050 0.000 0.780 128 S HN 0.268 nan 8.310 nan 0.000 0.514 129 V N -1.264 118.643 119.914 -0.012 0.000 3.040 129 V HA 0.693 4.812 4.120 -0.000 0.000 0.312 129 V C -0.606 175.466 176.094 -0.035 0.000 1.115 129 V CA -1.485 60.789 62.300 -0.045 0.000 0.998 129 V CB 1.834 33.602 31.823 -0.092 0.000 1.042 129 V HN 0.306 nan 8.190 nan 0.000 0.433 130 R N 2.487 122.951 120.500 -0.059 0.000 2.460 130 R HA 0.674 5.014 4.340 -0.000 0.000 0.303 130 R C -2.729 173.511 176.300 -0.101 0.000 0.968 130 R CA -1.739 54.319 56.100 -0.070 0.000 0.889 130 R CB 1.951 32.196 30.300 -0.091 0.000 1.123 130 R HN 0.624 nan 8.270 nan 0.000 0.455 131 P HA 0.045 nan 4.420 nan 0.000 0.272 131 P C -0.936 176.283 177.300 -0.135 0.000 1.240 131 P CA -0.075 63.004 63.100 -0.035 0.000 0.791 131 P CB 0.344 32.055 31.700 0.018 0.000 0.978 132 F N 0.061 119.957 119.950 -0.090 0.000 2.495 132 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 132 F C 1.769 177.540 175.800 -0.049 0.000 1.090 132 F CA 0.593 58.531 58.000 -0.104 0.000 1.235 132 F CB 0.026 38.931 39.000 -0.158 0.000 1.119 132 F HN 0.273 nan 8.300 nan 0.000 0.562 133 G N 2.968 111.827 108.800 0.098 0.000 3.709 133 G HA2 0.462 4.422 3.960 -0.000 0.000 0.272 133 G HA3 0.462 4.422 3.960 -0.000 0.000 0.272 133 G C -0.919 174.037 174.900 0.095 0.000 1.259 133 G CA -0.084 45.064 45.100 0.080 0.000 1.512 133 G HN 0.606 nan 8.290 nan 0.000 0.625 134 V N -3.871 116.112 119.914 0.114 0.000 3.147 134 V HA 0.807 4.927 4.120 -0.000 0.000 0.299 134 V C -0.624 175.531 176.094 0.101 0.000 1.302 134 V CA -1.061 61.298 62.300 0.099 0.000 1.015 134 V CB 1.670 33.508 31.823 0.025 0.000 1.086 134 V HN 0.003 nan 8.190 nan 0.000 0.437 135 S N 1.105 116.883 115.700 0.130 0.000 2.472 135 S HA 0.835 5.305 4.470 -0.000 0.000 0.303 135 S C -0.284 174.423 174.600 0.178 0.000 1.099 135 S CA -0.426 57.850 58.200 0.127 0.000 1.077 135 S CB 1.779 65.046 63.200 0.111 0.000 1.031 135 S HN 1.002 nan 8.310 nan 0.000 0.487 136 T N 3.118 117.787 114.554 0.192 0.000 2.812 136 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 136 T C -0.618 174.273 174.700 0.317 0.000 0.990 136 T CA -0.355 61.917 62.100 0.287 0.000 0.960 136 T CB 0.681 69.715 68.868 0.277 0.000 0.948 136 T HN 0.317 nan 8.240 nan 0.000 0.438 137 I N 5.175 125.901 120.570 0.261 0.000 2.336 137 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 137 I C -0.458 175.864 176.117 0.342 0.000 0.991 137 I CA -0.427 60.992 61.300 0.198 0.000 1.227 137 I CB 0.348 38.456 38.000 0.180 0.000 1.366 137 I HN 0.640 nan 8.210 nan 0.000 0.466 138 F N 3.573 123.706 119.950 0.305 0.000 2.686 138 F HA 0.992 5.519 4.527 -0.000 0.000 0.311 138 F C -0.177 175.913 175.800 0.483 0.000 1.128 138 F CA -0.787 57.364 58.000 0.252 0.000 0.946 138 F CB 1.339 40.418 39.000 0.131 0.000 1.336 138 F HN 0.660 nan 8.300 nan 0.000 0.457 139 G N -0.734 108.446 108.800 0.634 0.000 2.320 139 G HA2 0.668 4.628 3.960 -0.000 0.000 0.296 139 G HA3 0.668 4.628 3.960 -0.000 0.000 0.296 139 G C -1.153 174.005 174.900 0.430 0.000 1.306 139 G CA -0.045 45.371 45.100 0.526 0.000 0.836 139 G HN 1.979 nan 8.290 nan 0.000 0.517 140 G N -2.305 106.689 108.800 0.323 0.000 2.340 140 G HA2 0.624 4.584 3.960 -0.000 0.000 0.299 140 G HA3 0.624 4.584 3.960 -0.000 0.000 0.299 140 G C -1.917 173.131 174.900 0.247 0.000 1.291 140 G CA 0.248 45.490 45.100 0.235 0.000 0.841 140 G HN 1.426 nan 8.290 nan 0.000 0.500 141 V N 1.743 121.788 119.914 0.219 0.000 2.513 141 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 141 V C -0.460 175.766 176.094 0.220 0.000 1.035 141 V CA -0.083 62.333 62.300 0.192 0.000 0.889 141 V CB 1.435 33.313 31.823 0.091 0.000 0.988 141 V HN 1.112 nan 8.190 nan 0.000 0.440 142 D N 2.589 123.119 120.400 0.217 0.000 2.958 142 D HA 0.224 4.864 4.640 -0.000 0.000 0.306 142 D C 0.842 177.212 176.300 0.116 0.000 1.226 142 D CA -0.762 53.328 54.000 0.150 0.000 1.032 142 D CB 0.663 41.553 40.800 0.151 0.000 1.400 142 D HN 0.174 nan 8.370 nan 0.000 0.587 143 K N -0.906 119.545 120.400 0.086 0.000 2.286 143 K HA -0.124 4.195 4.320 -0.000 0.000 0.203 143 K C -0.205 176.450 176.600 0.092 0.000 1.045 143 K CA 1.193 57.522 56.287 0.070 0.000 0.935 143 K CB -0.424 32.110 32.500 0.057 0.000 0.737 143 K HN 0.391 nan 8.250 nan 0.000 0.460 144 N N -0.325 118.471 118.700 0.159 0.000 2.416 144 N HA 0.194 4.934 4.740 -0.000 0.000 0.267 144 N C -0.268 175.316 175.510 0.123 0.000 1.294 144 N CA 0.337 53.482 53.050 0.158 0.000 0.891 144 N CB 1.571 40.182 38.487 0.207 0.000 1.238 144 N HN 0.317 nan 8.380 nan 0.000 0.508 145 G N 0.296 109.148 108.800 0.086 0.000 2.587 145 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 145 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 145 G C -0.629 174.236 174.900 -0.058 0.000 1.327 145 G CA -0.570 44.515 45.100 -0.025 0.000 0.898 145 G HN 0.459 nan 8.290 nan 0.000 0.551 146 A N -0.294 122.421 122.820 -0.175 0.000 2.302 146 A HA 0.804 5.124 4.320 -0.000 0.000 0.285 146 A C -0.157 177.190 177.584 -0.395 0.000 1.105 146 A CA 0.383 52.343 52.037 -0.128 0.000 0.816 146 A CB 0.647 19.592 19.000 -0.091 0.000 1.067 146 A HN 1.447 nan 8.150 nan 0.000 0.489 147 H N -0.453 118.644 119.070 0.045 0.000 2.856 147 H HA 0.558 5.114 4.556 -0.000 0.000 0.355 147 H C -1.237 174.081 175.328 -0.018 0.000 1.079 147 H CA -0.415 55.638 56.048 0.009 0.000 1.240 147 H CB 1.550 31.419 29.762 0.180 0.000 1.701 147 H HN 0.596 nan 8.280 nan 0.000 0.527 148 L N 3.299 124.463 121.223 -0.098 0.000 2.365 148 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 148 L C -1.762 174.936 176.870 -0.286 0.000 1.000 148 L CA -0.413 54.368 54.840 -0.098 0.000 0.819 148 L CB 0.725 42.730 42.059 -0.090 0.000 1.284 148 L HN 0.619 nan 8.230 nan 0.000 0.418 149 Y N 4.260 124.409 120.300 -0.252 0.000 2.581 149 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 149 Y C -0.465 175.145 175.900 -0.484 0.000 1.036 149 Y CA -0.681 57.198 58.100 -0.369 0.000 1.042 149 Y CB 2.332 40.267 38.460 -0.875 0.000 1.289 149 Y HN 0.591 nan 8.280 nan 0.000 0.471 150 M N 3.528 123.118 119.600 -0.016 0.000 2.267 150 M HA 0.565 5.045 4.480 -0.000 0.000 0.289 150 M C -2.390 174.041 176.300 0.219 0.000 1.043 150 M CA -0.949 54.324 55.300 -0.046 0.000 0.928 150 M CB 1.443 33.796 32.600 -0.412 0.000 1.613 150 M HN 0.629 nan 8.290 nan 0.000 0.450 151 L N 4.746 126.126 121.223 0.261 0.000 2.322 151 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 151 L C -0.879 176.081 176.870 0.150 0.000 1.014 151 L CA 0.104 55.096 54.840 0.253 0.000 0.815 151 L CB 1.453 43.655 42.059 0.238 0.000 1.247 151 L HN 0.621 nan 8.230 nan 0.000 0.421 152 E N 5.334 125.609 120.200 0.126 0.000 2.248 152 E HA 0.359 4.709 4.350 -0.000 0.000 0.272 152 E C -2.053 174.586 176.600 0.065 0.000 1.008 152 E CA -2.232 54.224 56.400 0.094 0.000 0.856 152 E CB 1.001 30.757 29.700 0.095 0.000 1.120 152 E HN 0.408 nan 8.360 nan 0.000 0.397 153 P HA -0.195 nan 4.420 nan 0.000 0.218 153 P C 1.292 178.628 177.300 0.059 0.000 1.146 153 P CA 1.658 64.808 63.100 0.084 0.000 0.820 153 P CB 0.238 31.991 31.700 0.089 0.000 0.778 154 S N -2.056 113.666 115.700 0.036 0.000 2.481 154 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 154 S C 1.755 176.354 174.600 -0.002 0.000 0.996 154 S CA 1.073 59.278 58.200 0.007 0.000 0.942 154 S CB -1.080 62.119 63.200 -0.001 0.000 0.768 154 S HN 0.290 nan 8.310 nan 0.000 0.520 155 G N 0.279 109.084 108.800 0.009 0.000 2.201 155 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 155 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 155 G C 0.153 175.049 174.900 -0.006 0.000 0.994 155 G CA 0.179 45.283 45.100 0.006 0.000 0.644 155 G HN 0.913 nan 8.290 nan 0.000 0.508 156 S N 0.498 116.162 115.700 -0.059 0.000 2.564 156 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 156 S C -0.196 174.323 174.600 -0.135 0.000 1.333 156 S CA 0.530 58.599 58.200 -0.219 0.000 1.048 156 S CB 0.370 63.478 63.200 -0.153 0.000 0.900 156 S HN 1.667 nan 8.310 nan 0.000 0.505 157 Y N 1.144 121.181 120.300 -0.439 0.000 2.592 157 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 157 Y C -1.769 173.887 175.900 -0.407 0.000 1.136 157 Y CA -1.794 56.182 58.100 -0.207 0.000 1.042 157 Y CB 0.173 38.634 38.460 0.002 0.000 1.325 157 Y HN 0.687 nan 8.280 nan 0.000 0.457 158 W N 0.690 122.347 121.300 0.595 0.000 3.018 158 W HA 0.725 5.385 4.660 -0.000 0.000 0.352 158 W C -0.154 176.623 176.519 0.431 0.000 1.230 158 W CA -1.433 56.134 57.345 0.370 0.000 1.162 158 W CB 2.014 31.465 29.460 -0.015 0.000 1.483 158 W HN 0.946 nan 8.180 nan 0.000 0.584 159 G N 0.473 109.474 108.800 0.334 0.000 2.395 159 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 159 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 159 G C -1.943 172.888 174.900 -0.116 0.000 1.178 159 G CA -0.035 44.975 45.100 -0.150 0.000 0.837 159 G HN 0.320 nan 8.290 nan 0.000 0.518 160 Y N -0.259 119.944 120.300 -0.161 0.000 2.602 160 Y HA 0.429 4.979 4.550 -0.000 0.000 0.342 160 Y C 1.271 177.108 175.900 -0.105 0.000 1.029 160 Y CA -1.079 56.974 58.100 -0.080 0.000 1.080 160 Y CB 2.652 41.093 38.460 -0.033 0.000 1.284 160 Y HN 0.501 nan 8.280 nan 0.000 0.485 161 K N 0.533 120.982 120.400 0.082 0.000 2.202 161 K HA 0.339 4.659 4.320 -0.000 0.000 0.201 161 K C 0.339 176.959 176.600 0.034 0.000 1.051 161 K CA 0.671 56.967 56.287 0.015 0.000 0.977 161 K CB 0.510 33.006 32.500 -0.006 0.000 0.792 161 K HN 0.774 nan 8.250 nan 0.000 0.469 162 G N -0.081 108.778 108.800 0.098 0.000 2.706 162 G HA2 0.677 4.637 3.960 -0.000 0.000 0.297 162 G HA3 0.677 4.637 3.960 -0.000 0.000 0.297 162 G C -1.870 173.092 174.900 0.103 0.000 1.403 162 G CA -0.509 44.629 45.100 0.062 0.000 0.954 162 G HN 0.146 nan 8.290 nan 0.000 0.500 163 A N -0.292 122.523 122.820 -0.007 0.000 2.549 163 A HA 1.054 5.374 4.320 -0.000 0.000 0.297 163 A C -0.469 177.077 177.584 -0.064 0.000 1.061 163 A CA -0.071 51.893 52.037 -0.120 0.000 0.690 163 A CB 1.804 20.553 19.000 -0.418 0.000 1.287 163 A HN 2.414 nan 8.150 nan 0.000 0.402 164 A N 0.241 123.029 122.820 -0.053 0.000 2.549 164 A HA 0.949 5.269 4.320 -0.000 0.000 0.297 164 A C -0.551 177.035 177.584 0.004 0.000 1.061 164 A CA 0.015 52.049 52.037 -0.005 0.000 0.690 164 A CB 1.684 20.695 19.000 0.018 0.000 1.287 164 A HN 1.917 nan 8.150 nan 0.000 0.402 165 T N -0.483 114.086 114.554 0.025 0.000 2.853 165 T HA 0.777 5.127 4.350 -0.000 0.000 0.311 165 T C -0.082 174.646 174.700 0.048 0.000 1.307 165 T CA 1.117 63.242 62.100 0.042 0.000 1.019 165 T CB 1.253 70.154 68.868 0.055 0.000 1.264 165 T HN 2.862 nan 8.240 nan 0.000 0.497 166 G N 2.716 111.546 108.800 0.051 0.000 2.409 166 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.421 166 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.421 166 G C 0.225 175.144 174.900 0.031 0.000 1.259 166 G CA 0.437 45.565 45.100 0.046 0.000 1.011 166 G HN 0.942 nan 8.290 nan 0.000 0.497 167 K N -0.121 120.291 120.400 0.021 0.000 2.000 167 K HA -0.002 4.318 4.320 -0.000 0.000 0.218 167 K C 2.404 179.001 176.600 -0.006 0.000 1.053 167 K CA 2.908 59.197 56.287 0.004 0.000 0.946 167 K CB -1.001 31.493 32.500 -0.009 0.000 0.723 167 K HN 1.231 nan 8.250 nan 0.000 0.446 168 G N 0.355 109.145 108.800 -0.016 0.000 3.379 168 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.253 168 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.253 168 G C 0.955 175.854 174.900 -0.002 0.000 1.262 168 G CA 0.095 45.182 45.100 -0.021 0.000 0.959 168 G HN 0.385 nan 8.290 nan 0.000 0.524 169 R N -0.069 120.437 120.500 0.011 0.000 2.105 169 R HA -0.189 4.150 4.340 -0.000 0.000 0.239 169 R C 1.844 178.159 176.300 0.024 0.000 1.135 169 R CA 1.798 57.911 56.100 0.022 0.000 0.967 169 R CB -0.227 30.092 30.300 0.033 0.000 0.861 169 R HN 0.358 nan 8.270 nan 0.000 0.442 170 Q N 1.083 120.895 119.800 0.020 0.000 2.016 170 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 170 Q C 2.365 178.376 176.000 0.018 0.000 0.978 170 Q CA 2.296 58.112 55.803 0.021 0.000 0.833 170 Q CB -0.144 28.604 28.738 0.017 0.000 0.895 170 Q HN 0.347 nan 8.270 nan 0.000 0.427 171 S N 1.322 117.029 115.700 0.011 0.000 2.359 171 S HA -0.277 4.192 4.470 -0.000 0.000 0.222 171 S C 2.120 176.732 174.600 0.020 0.000 1.038 171 S CA 1.213 59.420 58.200 0.012 0.000 1.051 171 S CB -0.908 62.294 63.200 0.004 0.000 0.944 171 S HN 0.529 nan 8.310 nan 0.000 0.433 172 A N 2.312 125.145 122.820 0.021 0.000 1.859 172 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 172 A C 2.096 179.700 177.584 0.033 0.000 1.209 172 A CA 2.051 54.104 52.037 0.028 0.000 0.639 172 A CB -0.773 18.242 19.000 0.025 0.000 0.835 172 A HN 0.506 nan 8.150 nan 0.000 0.450 173 K N -0.522 119.898 120.400 0.035 0.000 2.074 173 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 173 K C 2.319 178.941 176.600 0.036 0.000 1.048 173 K CA 1.294 57.606 56.287 0.042 0.000 0.926 173 K CB -0.424 32.105 32.500 0.049 0.000 0.713 173 K HN 0.502 nan 8.250 nan 0.000 0.444 174 A N 1.860 124.698 122.820 0.030 0.000 1.865 174 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 174 A C 2.017 179.617 177.584 0.027 0.000 1.191 174 A CA 1.561 53.613 52.037 0.025 0.000 0.623 174 A CB -0.332 18.680 19.000 0.020 0.000 0.826 174 A HN 0.188 nan 8.150 nan 0.000 0.444 175 E N -0.046 120.172 120.200 0.030 0.000 2.077 175 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 175 E C 2.069 178.691 176.600 0.036 0.000 0.989 175 E CA 0.678 57.099 56.400 0.035 0.000 0.800 175 E CB -0.441 29.285 29.700 0.043 0.000 0.746 175 E HN 0.450 nan 8.360 nan 0.000 0.452 176 L N 1.403 122.647 121.223 0.036 0.000 2.017 176 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 176 L C 2.224 179.112 176.870 0.030 0.000 1.073 176 L CA 1.551 56.411 54.840 0.034 0.000 0.745 176 L CB -1.168 40.915 42.059 0.040 0.000 0.894 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 E N -0.010 120.208 120.200 0.030 0.000 2.118 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 177 E C 2.113 178.723 176.600 0.016 0.000 0.992 177 E CA 1.094 57.507 56.400 0.022 0.000 0.804 177 E CB -0.031 29.681 29.700 0.020 0.000 0.741 177 E HN 0.516 nan 8.360 nan 0.000 0.458 178 K N 0.754 121.165 120.400 0.020 0.000 2.002 178 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 178 K C 2.362 178.973 176.600 0.018 0.000 1.048 178 K CA 0.952 57.250 56.287 0.019 0.000 0.930 178 K CB -0.232 32.282 32.500 0.023 0.000 0.714 178 K HN 0.069 nan 8.250 nan 0.000 0.438 179 L N 1.248 122.485 121.223 0.023 0.000 1.990 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 179 L C 1.408 178.283 176.870 0.009 0.000 1.072 179 L CA 0.838 55.690 54.840 0.019 0.000 0.755 179 L CB -0.656 41.416 42.059 0.021 0.000 0.889 179 L HN 0.002 nan 8.230 nan 0.000 0.432 185 S N 2.158 117.849 115.700 -0.014 0.000 2.646 185 S HA 0.770 5.239 4.470 -0.000 0.000 0.276 185 S C 1.182 175.802 174.600 0.034 0.000 1.222 185 S CA -0.045 58.155 58.200 0.001 0.000 1.014 185 S CB 1.508 64.709 63.200 0.001 0.000 0.991 185 S HN 1.324 nan 8.310 nan 0.000 0.533 186 A N 2.118 124.982 122.820 0.073 0.000 1.859 186 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 186 A C 2.298 180.054 177.584 0.287 0.000 1.198 186 A CA 1.867 54.028 52.037 0.207 0.000 0.629 186 A CB -1.082 18.021 19.000 0.172 0.000 0.830 186 A HN 0.828 nan 8.150 nan 0.000 0.446 187 R N -0.400 120.257 120.500 0.261 0.000 2.119 187 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 187 R C 2.185 178.461 176.300 -0.039 0.000 1.146 187 R CA 1.752 57.926 56.100 0.124 0.000 0.962 187 R CB -0.360 29.987 30.300 0.078 0.000 0.863 187 R HN 0.599 nan 8.270 nan 0.000 0.442 188 E N -0.656 119.517 120.200 -0.045 0.000 2.107 188 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 188 E C 1.805 178.338 176.600 -0.111 0.000 0.982 188 E CA 1.156 57.483 56.400 -0.121 0.000 0.809 188 E CB -0.074 29.571 29.700 -0.091 0.000 0.756 188 E HN 0.354 nan 8.360 nan 0.000 0.459 189 A N 0.680 123.473 122.820 -0.045 0.000 1.969 189 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 189 A C 2.521 180.071 177.584 -0.056 0.000 1.169 189 A CA 1.151 53.168 52.037 -0.034 0.000 0.635 189 A CB -0.486 18.510 19.000 -0.007 0.000 0.810 189 A HN 0.131 nan 8.150 nan 0.000 0.445 190 V N 0.147 120.004 119.914 -0.094 0.000 2.295 190 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 190 V C 2.457 178.475 176.094 -0.127 0.000 1.049 190 V CA 2.410 64.609 62.300 -0.168 0.000 1.024 190 V CB -0.673 30.936 31.823 -0.356 0.000 0.648 190 V HN 0.551 nan 8.190 nan 0.000 0.447 191 K N -0.452 119.840 120.400 -0.180 0.000 2.001 191 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 191 K C 2.332 178.930 176.600 -0.004 0.000 1.048 191 K CA 1.512 57.673 56.287 -0.210 0.000 0.932 191 K CB -0.285 31.792 32.500 -0.705 0.000 0.715 191 K HN 0.229 nan 8.250 nan 0.000 0.437 192 Q N 0.594 120.363 119.800 -0.051 0.000 2.234 192 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 192 Q C 1.736 177.803 176.000 0.111 0.000 0.980 192 Q CA 1.743 57.606 55.803 0.100 0.000 0.869 192 Q CB -0.221 28.535 28.738 0.029 0.000 0.912 192 Q HN 0.371 nan 8.270 nan 0.000 0.436 193 A N -0.399 122.457 122.820 0.061 0.000 1.872 193 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 193 A C 2.212 179.872 177.584 0.127 0.000 1.187 193 A CA 1.429 53.507 52.037 0.067 0.000 0.614 193 A CB -0.948 18.066 19.000 0.023 0.000 0.826 193 A HN 0.408 nan 8.150 nan 0.000 0.442 194 A N -0.068 122.840 122.820 0.147 0.000 1.972 194 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 194 A C 2.106 179.885 177.584 0.324 0.000 1.169 194 A CA 2.060 54.240 52.037 0.239 0.000 0.635 194 A CB -0.425 18.691 19.000 0.193 0.000 0.810 194 A HN 0.576 nan 8.150 nan 0.000 0.446 195 K N -0.285 120.270 120.400 0.260 0.000 2.001 195 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 195 K C 1.779 178.502 176.600 0.204 0.000 1.048 195 K CA 1.522 57.932 56.287 0.206 0.000 0.932 195 K CB -0.275 32.339 32.500 0.189 0.000 0.715 195 K HN 0.326 nan 8.250 nan 0.000 0.437 196 I N 2.112 122.777 120.570 0.159 0.000 2.248 196 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 196 I C 2.311 178.490 176.117 0.103 0.000 1.107 196 I CA 1.249 62.616 61.300 0.112 0.000 1.373 196 I CB -1.152 36.898 38.000 0.083 0.000 1.055 196 I HN 0.272 nan 8.210 nan 0.000 0.418 197 I N -0.145 120.503 120.570 0.130 0.000 2.202 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 197 I C 2.693 178.790 176.117 -0.033 0.000 1.091 197 I CA 1.536 62.863 61.300 0.044 0.000 1.368 197 I CB -1.261 36.790 38.000 0.084 0.000 1.058 197 I HN 0.148 nan 8.210 nan 0.000 0.410 198 Y N 0.672 121.004 120.300 0.054 0.000 2.165 198 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 198 Y C 1.557 177.483 175.900 0.043 0.000 1.155 198 Y CA 0.648 58.804 58.100 0.092 0.000 1.164 198 Y CB -0.545 38.012 38.460 0.161 0.000 0.978 198 Y HN 0.028 nan 8.280 nan 0.000 0.513 202 H N 0.618 119.541 119.070 -0.245 0.000 2.555 202 H HA 0.221 4.777 4.556 -0.000 0.000 0.269 202 H C 1.477 176.693 175.328 -0.187 0.000 0.988 202 H CA 1.695 57.525 56.048 -0.363 0.000 1.178 202 H CB 0.234 29.549 29.762 -0.746 0.000 1.373 202 H HN 0.430 nan 8.280 nan 0.000 0.588 203 E N 0.243 120.334 120.200 -0.182 0.000 2.204 203 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 203 E C 0.458 176.951 176.600 -0.178 0.000 0.989 203 E CA 1.014 57.317 56.400 -0.161 0.000 0.824 203 E CB -0.031 29.634 29.700 -0.058 0.000 0.756 203 E HN 0.563 nan 8.360 nan 0.000 0.477 204 D N -0.637 119.665 120.400 -0.163 0.000 2.676 204 D HA 0.126 4.766 4.640 -0.000 0.000 0.239 204 D C 0.053 176.256 176.300 -0.161 0.000 1.213 204 D CA 0.178 54.104 54.000 -0.123 0.000 0.835 204 D CB -0.252 40.502 40.800 -0.076 0.000 1.009 204 D HN 0.148 nan 8.370 nan 0.000 0.479 205 N N 0.172 118.711 118.700 -0.268 0.000 1.973 205 N HA -0.102 4.638 4.740 -0.000 0.000 0.219 205 N C -0.776 174.470 175.510 -0.439 0.000 1.447 205 N CA -0.255 52.626 53.050 -0.283 0.000 0.825 205 N CB 0.206 38.545 38.487 -0.248 0.000 1.096 205 N HN -0.012 nan 8.380 nan 0.000 0.595 206 K N 1.252 121.388 120.400 -0.440 0.000 2.166 206 K HA -0.053 4.267 4.320 -0.000 0.000 0.258 206 K C -0.978 175.561 176.600 -0.102 0.000 1.207 206 K CA 0.433 56.524 56.287 -0.326 0.000 1.227 206 K CB -0.023 32.385 32.500 -0.155 0.000 0.872 206 K HN 0.056 nan 8.250 nan 0.000 0.426 207 D N 3.428 123.941 120.400 0.188 0.000 2.269 207 D HA 0.467 5.107 4.640 -0.000 0.000 0.244 207 D C -0.759 175.643 176.300 0.170 0.000 0.992 207 D CA -0.801 53.311 54.000 0.187 0.000 0.894 207 D CB 0.904 41.746 40.800 0.070 0.000 1.248 207 D HN 0.455 nan 8.370 nan 0.000 0.468 208 F N -0.236 119.593 119.950 -0.201 0.000 2.654 208 F HA 0.687 5.214 4.527 -0.000 0.000 0.334 208 F C -0.756 174.915 175.800 -0.215 0.000 1.078 208 F CA -0.986 56.865 58.000 -0.249 0.000 0.986 208 F CB 1.421 40.131 39.000 -0.483 0.000 1.362 208 F HN 0.181 nan 8.300 nan 0.000 0.498 209 E N 1.883 121.941 120.200 -0.236 0.000 2.224 209 E HA 0.421 4.771 4.350 -0.000 0.000 0.265 209 E C -1.974 174.579 176.600 -0.080 0.000 0.878 209 E CA -1.072 55.158 56.400 -0.284 0.000 0.759 209 E CB 2.225 31.858 29.700 -0.112 0.000 1.164 209 E HN 0.778 nan 8.360 nan 0.000 0.414 210 L N 3.509 124.649 121.223 -0.138 0.000 2.395 210 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 210 L C -0.731 176.185 176.870 0.075 0.000 1.133 210 L CA 0.298 55.186 54.840 0.080 0.000 0.812 210 L CB 1.214 43.354 42.059 0.136 0.000 1.125 210 L HN 0.651 nan 8.230 nan 0.000 0.452 211 E N 4.630 124.899 120.200 0.115 0.000 2.278 211 E HA 0.532 4.882 4.350 -0.000 0.000 0.272 211 E C -1.684 175.001 176.600 0.141 0.000 0.890 211 E CA -0.470 56.009 56.400 0.131 0.000 0.770 211 E CB 1.355 31.142 29.700 0.145 0.000 1.212 211 E HN 0.639 nan 8.360 nan 0.000 0.415 212 I N 2.341 122.988 120.570 0.129 0.000 2.730 212 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 212 I C -0.418 175.714 176.117 0.025 0.000 1.089 212 I CA -0.781 60.558 61.300 0.066 0.000 1.041 212 I CB 2.180 40.161 38.000 -0.031 0.000 1.235 212 I HN 0.492 nan 8.210 nan 0.000 0.423 213 S N 3.863 119.559 115.700 -0.006 0.000 2.588 213 S HA 0.829 5.299 4.470 -0.000 0.000 0.275 213 S C -1.841 172.837 174.600 0.130 0.000 1.130 213 S CA -0.634 57.483 58.200 -0.139 0.000 0.855 213 S CB 2.593 65.513 63.200 -0.467 0.000 1.116 213 S HN 0.769 nan 8.310 nan 0.000 0.472 214 W N -0.372 120.808 121.300 -0.200 0.000 3.074 214 W HA 0.767 5.427 4.660 -0.000 0.000 0.332 214 W C -1.916 174.544 176.519 -0.098 0.000 1.253 214 W CA -2.258 55.032 57.345 -0.090 0.000 1.180 214 W CB 0.659 30.064 29.460 -0.093 0.000 1.445 214 W HN 1.044 nan 8.180 nan 0.000 0.573 215 C N 3.276 122.611 119.300 0.059 0.000 2.654 215 C HA 0.691 5.151 4.460 -0.000 0.000 0.315 215 C C -0.705 174.187 174.990 -0.163 0.000 1.054 215 C CA -0.021 58.960 59.018 -0.061 0.000 1.419 215 C CB -0.354 27.479 27.740 0.154 0.000 1.889 215 C HN 0.674 nan 8.230 nan 0.000 0.447 216 S N 3.928 119.398 115.700 -0.383 0.000 2.500 216 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 216 S C 0.641 175.084 174.600 -0.261 0.000 1.092 216 S CA -0.643 57.357 58.200 -0.333 0.000 1.030 216 S CB 1.278 64.174 63.200 -0.506 0.000 1.031 216 S HN 0.819 nan 8.310 nan 0.000 0.483 217 L N 5.004 126.132 121.223 -0.157 0.000 2.079 217 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 217 L C 1.915 178.707 176.870 -0.130 0.000 1.081 217 L CA 2.562 57.335 54.840 -0.112 0.000 0.752 217 L CB -0.858 41.158 42.059 -0.071 0.000 0.896 217 L HN 0.843 nan 8.230 nan 0.000 0.433 218 S N -1.815 113.793 115.700 -0.152 0.000 2.582 218 S HA 0.423 4.893 4.470 -0.000 0.000 0.249 218 S C 1.063 175.551 174.600 -0.188 0.000 1.072 218 S CA -0.059 58.059 58.200 -0.136 0.000 1.115 218 S CB -0.231 62.910 63.200 -0.098 0.000 0.790 218 S HN 0.418 nan 8.310 nan 0.000 0.459 219 G N 0.599 109.348 108.800 -0.086 0.000 3.443 219 G HA2 0.348 4.308 3.960 -0.000 0.000 0.252 219 G HA3 0.348 4.308 3.960 -0.000 0.000 0.252 219 G C 0.021 174.934 174.900 0.021 0.000 1.015 219 G CA -0.356 44.728 45.100 -0.027 0.000 0.891 219 G HN 0.479 nan 8.290 nan 0.000 0.510 220 L N 1.673 122.891 121.223 -0.007 0.000 2.307 220 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 220 L C 0.181 177.076 176.870 0.042 0.000 1.051 220 L CA -1.192 53.676 54.840 0.047 0.000 0.804 220 L CB 1.358 43.437 42.059 0.033 0.000 1.197 220 L HN 0.143 nan 8.230 nan 0.000 0.431 221 H N 4.698 123.777 119.070 0.015 0.000 2.803 221 H HA 0.288 4.844 4.556 -0.000 0.000 0.330 221 H C -1.177 174.165 175.328 0.024 0.000 1.057 221 H CA 0.334 56.387 56.048 0.008 0.000 1.458 221 H CB 0.710 30.452 29.762 -0.033 0.000 1.470 221 H HN 0.597 nan 8.280 nan 0.000 0.560 222 K N 4.297 124.382 120.400 -0.526 0.000 2.532 222 K HA 0.228 4.548 4.320 -0.000 0.000 0.265 222 K C -1.231 175.223 176.600 -0.244 0.000 0.948 222 K CA -0.777 55.395 56.287 -0.192 0.000 0.842 222 K CB 1.731 34.275 32.500 0.074 0.000 1.392 222 K HN 0.220 nan 8.250 nan 0.000 0.436 223 F N 1.120 121.073 119.950 0.006 0.000 2.396 223 F HA 0.176 4.703 4.527 -0.000 0.000 0.343 223 F C 0.498 176.300 175.800 0.002 0.000 1.104 223 F CA -0.636 57.374 58.000 0.017 0.000 1.161 223 F CB 1.078 40.102 39.000 0.039 0.000 1.146 223 F HN 0.043 nan 8.300 nan 0.000 0.522 224 V N 4.816 124.743 119.914 0.021 0.000 2.470 224 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 224 V C -0.054 176.037 176.094 -0.006 0.000 1.040 224 V CA -0.176 62.035 62.300 -0.149 0.000 1.008 224 V CB 0.386 31.965 31.823 -0.406 0.000 0.990 224 V HN 0.728 nan 8.190 nan 0.000 0.477 225 K N 2.621 123.026 120.400 0.008 0.000 2.283 225 K HA 0.828 5.148 4.320 -0.000 0.000 0.257 225 K C 0.869 177.468 176.600 -0.002 0.000 1.066 225 K CA -0.169 56.130 56.287 0.019 0.000 0.891 225 K CB 1.229 33.756 32.500 0.046 0.000 1.438 225 K HN 0.737 nan 8.250 nan 0.000 0.464 226 G N 1.063 109.864 108.800 0.000 0.000 2.651 226 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.315 226 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.315 226 G C 0.385 175.277 174.900 -0.013 0.000 1.258 226 G CA 1.054 46.153 45.100 -0.003 0.000 1.002 226 G HN 0.676 nan 8.290 nan 0.000 0.551 227 D N -0.069 120.325 120.400 -0.010 0.000 2.084 227 D HA 0.003 4.643 4.640 -0.000 0.000 0.196 227 D C 2.514 178.794 176.300 -0.033 0.000 0.985 227 D CA 1.334 55.325 54.000 -0.016 0.000 0.826 227 D CB -0.442 40.354 40.800 -0.007 0.000 0.978 227 D HN 0.335 nan 8.370 nan 0.000 0.456 228 L N 0.601 121.796 121.223 -0.047 0.000 2.187 228 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 228 L C 1.878 178.677 176.870 -0.117 0.000 1.100 228 L CA 1.198 55.982 54.840 -0.093 0.000 0.765 228 L CB -0.546 41.431 42.059 -0.137 0.000 0.904 228 L HN 0.037 nan 8.230 nan 0.000 0.437 229 L N -0.701 120.469 121.223 -0.088 0.000 2.007 229 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 229 L C 2.531 179.379 176.870 -0.037 0.000 1.073 229 L CA 1.977 56.775 54.840 -0.070 0.000 0.744 229 L CB -1.072 40.962 42.059 -0.042 0.000 0.898 229 L HN 0.381 nan 8.230 nan 0.000 0.435 230 Q N 0.206 119.989 119.800 -0.027 0.000 2.197 230 Q HA -0.299 4.041 4.340 -0.000 0.000 0.207 230 Q C 2.148 178.138 176.000 -0.017 0.000 0.984 230 Q CA 2.280 58.072 55.803 -0.018 0.000 0.869 230 Q CB -0.406 28.322 28.738 -0.017 0.000 0.906 230 Q HN 0.711 nan 8.270 nan 0.000 0.426 231 E N -1.067 119.119 120.200 -0.023 0.000 2.051 231 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 231 E C 1.728 178.331 176.600 0.004 0.000 0.991 231 E CA 1.255 57.645 56.400 -0.016 0.000 0.799 231 E CB -0.331 29.347 29.700 -0.037 0.000 0.748 231 E HN 0.450 nan 8.360 nan 0.000 0.449 232 A N 0.862 123.673 122.820 -0.015 0.000 1.969 232 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 232 A C 2.169 179.786 177.584 0.055 0.000 1.169 232 A CA 1.057 53.108 52.037 0.024 0.000 0.635 232 A CB -0.534 18.451 19.000 -0.026 0.000 0.810 232 A HN 0.369 nan 8.150 nan 0.000 0.445 233 I N -0.096 120.482 120.570 0.014 0.000 2.286 233 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 233 I C 1.740 177.774 176.117 -0.137 0.000 1.115 233 I CA 1.314 62.593 61.300 -0.035 0.000 1.392 233 I CB -0.363 37.642 38.000 0.009 0.000 1.065 233 I HN 0.271 nan 8.210 nan 0.000 0.418 234 D N 0.690 121.057 120.400 -0.055 0.000 2.091 234 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 234 D C 1.934 178.200 176.300 -0.056 0.000 0.980 234 D CA 1.164 55.127 54.000 -0.060 0.000 0.831 234 D CB -0.528 40.264 40.800 -0.014 0.000 0.987 234 D HN 0.233 nan 8.370 nan 0.000 0.460 235 F N 1.785 121.665 119.950 -0.118 0.000 2.192 235 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 235 F C 2.049 177.767 175.800 -0.137 0.000 1.079 235 F CA 1.582 59.520 58.000 -0.102 0.000 1.303 235 F CB -0.045 38.910 39.000 -0.076 0.000 1.024 235 F HN -0.065 nan 8.300 nan 0.000 0.494 236 A N -0.304 122.386 122.820 -0.217 0.000 1.855 236 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 236 A C 2.131 179.391 177.584 -0.539 0.000 1.195 236 A CA 1.047 52.837 52.037 -0.413 0.000 0.610 236 A CB -0.761 17.956 19.000 -0.472 0.000 0.837 236 A HN 0.409 nan 8.150 nan 0.000 0.444 237 Q N -0.142 119.311 119.800 -0.578 0.000 2.234 237 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 237 Q C 1.973 177.837 176.000 -0.227 0.000 0.980 237 Q CA 1.853 57.425 55.803 -0.385 0.000 0.869 237 Q CB -0.197 28.386 28.738 -0.259 0.000 0.912 237 Q HN 0.797 nan 8.270 nan 0.000 0.436 238 K N 0.855 121.107 120.400 -0.248 0.000 2.005 238 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 238 K C 1.444 177.911 176.600 -0.221 0.000 1.044 238 K CA 0.862 57.029 56.287 -0.201 0.000 0.942 238 K CB 0.115 32.495 32.500 -0.199 0.000 0.727 238 K HN 0.058 nan 8.250 nan 0.000 0.439 239 E N 0.432 120.426 120.200 -0.344 0.000 2.515 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.201 239 E C 1.265 177.764 176.600 -0.169 0.000 1.071 239 E CA 0.372 56.594 56.400 -0.297 0.000 0.880 239 E CB 0.042 29.459 29.700 -0.472 0.000 0.828 239 E HN 0.322 nan 8.360 nan 0.000 0.540 240 I N 0.569 121.060 120.570 -0.133 0.000 3.883 240 I HA 0.037 4.207 4.170 -0.000 0.000 0.326 240 I C -0.204 175.899 176.117 -0.023 0.000 1.283 240 I CA 0.116 61.393 61.300 -0.039 0.000 1.161 240 I CB 0.143 38.159 38.000 0.026 0.000 1.012 240 I HN -0.113 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.669 118.700 -0.052 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 241 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667