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 3ilu_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.034 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 T N 2.330 116.904 114.554 0.034 0.000 2.814 5 T HA 0.367 4.718 4.350 0.000 0.000 0.297 5 T C 0.511 175.230 174.700 0.032 0.000 0.956 5 T CA -0.310 61.824 62.100 0.056 0.000 1.123 5 T CB 0.752 69.643 68.868 0.040 0.000 0.902 5 T HN 0.532 nan 8.240 nan 0.000 0.528 6 V N 5.047 124.988 119.914 0.044 0.000 2.521 6 V HA 0.083 4.203 4.120 0.000 0.000 0.286 6 V C 0.515 176.616 176.094 0.012 0.000 1.034 6 V CA -0.453 61.803 62.300 -0.073 0.000 1.045 6 V CB 0.904 32.510 31.823 -0.362 0.000 0.974 6 V HN 0.656 nan 8.190 nan 0.000 0.480 7 V N 6.746 126.644 119.914 -0.027 0.000 2.408 7 V HA 0.185 4.305 4.120 0.000 0.000 0.267 7 V C 0.169 176.256 176.094 -0.011 0.000 1.047 7 V CA -0.228 62.073 62.300 0.002 0.000 0.937 7 V CB 1.275 33.090 31.823 -0.013 0.000 0.999 7 V HN 0.609 nan 8.190 nan 0.000 0.472 8 V N 4.581 124.517 119.914 0.038 0.000 2.350 8 V HA 0.303 4.424 4.120 0.000 0.000 0.276 8 V C 0.509 176.594 176.094 -0.016 0.000 1.028 8 V CA -0.184 62.123 62.300 0.011 0.000 0.860 8 V CB 1.660 33.524 31.823 0.069 0.000 0.990 8 V HN 0.904 nan 8.190 nan 0.000 0.453 9 T N 3.994 118.519 114.554 -0.049 0.000 2.882 9 T HA 0.586 4.936 4.350 0.000 0.000 0.287 9 T C -0.143 174.502 174.700 -0.091 0.000 0.992 9 T CA 0.177 62.237 62.100 -0.067 0.000 1.076 9 T CB 1.189 70.017 68.868 -0.066 0.000 0.961 9 T HN 0.943 nan 8.240 nan 0.000 0.490 10 T N 3.300 117.779 114.554 -0.126 0.000 2.665 10 T HA 0.669 5.019 4.350 0.000 0.000 0.303 10 T C -1.843 172.732 174.700 -0.208 0.000 1.334 10 T CA -0.654 61.350 62.100 -0.160 0.000 1.011 10 T CB 1.073 69.844 68.868 -0.162 0.000 1.573 10 T HN 0.666 nan 8.240 nan 0.000 0.492 11 I N 1.372 121.800 120.570 -0.237 0.000 2.722 11 I HA 0.533 4.704 4.170 0.000 0.000 0.295 11 I C -1.239 174.752 176.117 -0.210 0.000 1.161 11 I CA -1.259 59.882 61.300 -0.265 0.000 1.032 11 I CB 1.756 39.493 38.000 -0.438 0.000 1.244 11 I HN 0.598 nan 8.210 nan 0.000 0.421 12 L N 6.071 127.193 121.223 -0.168 0.000 2.485 12 L HA 0.308 4.649 4.340 0.000 0.000 0.279 12 L C -0.624 176.214 176.870 -0.053 0.000 1.124 12 L CA 0.457 55.232 54.840 -0.109 0.000 0.888 12 L CB -0.000 42.017 42.059 -0.069 0.000 1.217 12 L HN 0.484 nan 8.230 nan 0.000 0.464 13 E N 2.274 122.460 120.200 -0.025 0.000 2.349 13 E HA 0.261 4.611 4.350 0.000 0.000 0.290 13 E C -1.268 175.352 176.600 0.034 0.000 0.901 13 E CA -0.309 56.124 56.400 0.056 0.000 0.800 13 E CB 1.421 31.191 29.700 0.117 0.000 1.303 13 E HN 0.372 nan 8.360 nan 0.000 0.397 14 S N 5.272 120.941 115.700 -0.051 0.000 2.580 14 S HA 0.359 4.830 4.470 0.000 0.000 0.274 14 S C -1.967 172.234 174.600 -0.665 0.000 1.329 14 S CA -0.891 57.122 58.200 -0.311 0.000 1.036 14 S CB 1.023 64.105 63.200 -0.196 0.000 0.919 14 S HN 0.505 nan 8.310 nan 0.000 0.515 15 P HA 0.242 nan 4.420 nan 0.000 0.257 15 P C -0.238 176.522 177.300 -0.900 0.000 1.737 15 P CA -0.131 62.324 63.100 -1.075 0.000 1.130 15 P CB -0.101 30.792 31.700 -1.346 0.000 1.572 16 Y N -0.072 119.949 120.300 -0.464 0.000 2.176 16 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 16 Y C 1.388 177.099 175.900 -0.315 0.000 1.122 16 Y CA 1.041 58.969 58.100 -0.286 0.000 1.128 16 Y CB -0.060 38.314 38.460 -0.144 0.000 1.005 16 Y HN -0.231 nan 8.280 nan 0.000 0.509 17 V N 1.405 121.252 119.914 -0.111 0.000 2.569 17 V HA 0.367 4.487 4.120 0.000 0.000 0.301 17 V C -0.622 175.385 176.094 -0.144 0.000 1.044 17 V CA -0.841 61.359 62.300 -0.167 0.000 0.874 17 V CB 1.616 33.325 31.823 -0.189 0.000 1.002 17 V HN 0.102 nan 8.190 nan 0.000 0.424 18 M N 4.451 123.985 119.600 -0.110 0.000 2.550 18 M HA 0.619 5.099 4.480 0.000 0.000 0.292 18 M C -0.808 175.536 176.300 0.074 0.000 1.221 18 M CA -0.711 54.569 55.300 -0.034 0.000 0.873 18 M CB 2.496 35.062 32.600 -0.058 0.000 1.727 18 M HN 0.346 nan 8.290 nan 0.000 0.459 19 M N 2.123 121.761 119.600 0.063 0.000 2.188 19 M HA 0.256 4.736 4.480 0.000 0.000 0.354 19 M C -0.221 176.064 176.300 -0.025 0.000 1.342 19 M CA 0.233 55.534 55.300 0.001 0.000 1.117 19 M CB 0.286 32.827 32.600 -0.098 0.000 1.670 19 M HN 0.552 nan 8.290 nan 0.000 0.466 20 K N 1.773 122.143 120.400 -0.050 0.000 2.319 20 K HA 0.005 4.325 4.320 0.000 0.000 0.265 20 K C 0.956 177.570 176.600 0.024 0.000 1.000 20 K CA -0.042 56.250 56.287 0.008 0.000 0.943 20 K CB 0.906 33.410 32.500 0.007 0.000 0.950 20 K HN 0.489 nan 8.250 nan 0.000 0.485 21 K N 1.455 121.889 120.400 0.057 0.000 2.280 21 K HA -0.184 4.136 4.320 0.000 0.000 0.202 21 K C 1.412 178.066 176.600 0.089 0.000 1.047 21 K CA 1.188 57.519 56.287 0.074 0.000 0.942 21 K CB 0.093 32.630 32.500 0.062 0.000 0.739 21 K HN 0.393 nan 8.250 nan 0.000 0.457 22 N N 0.305 119.049 118.700 0.074 0.000 2.300 22 N HA -0.145 4.595 4.740 0.000 0.000 0.179 22 N C 0.770 176.348 175.510 0.113 0.000 1.016 22 N CA 0.890 53.980 53.050 0.068 0.000 0.876 22 N CB -0.035 38.476 38.487 0.040 0.000 0.979 22 N HN 0.295 nan 8.380 nan 0.000 0.432 23 H N 1.176 120.225 119.070 -0.036 0.000 1.452 23 H HA -0.252 4.304 4.556 0.000 0.000 0.090 23 H C 0.864 176.154 175.328 -0.063 0.000 1.026 23 H CA 2.366 58.380 56.048 -0.057 0.000 1.901 23 H CB -1.014 28.730 29.762 -0.030 0.000 2.257 23 H HN 0.246 nan 8.280 nan 0.000 0.961 24 E N 1.374 121.535 120.200 -0.064 0.000 2.396 24 E HA -0.151 4.199 4.350 0.000 0.000 0.200 24 E C 2.187 178.738 176.600 -0.082 0.000 1.023 24 E CA 1.455 57.640 56.400 -0.357 0.000 0.857 24 E CB -0.484 28.830 29.700 -0.643 0.000 0.775 24 E HN 0.748 nan 8.360 nan 0.000 0.525 25 M N -0.986 118.602 119.600 -0.020 0.000 2.431 25 M HA 0.222 4.702 4.480 0.000 0.000 0.237 25 M C -0.030 176.270 176.300 -0.000 0.000 1.130 25 M CA 0.229 55.521 55.300 -0.014 0.000 1.002 25 M CB 0.322 32.915 32.600 -0.013 0.000 1.524 25 M HN -0.168 nan 8.290 nan 0.000 0.482 26 L N 0.326 121.558 121.223 0.014 0.000 2.304 26 L HA 0.652 4.992 4.340 0.000 0.000 0.268 26 L C -0.458 176.394 176.870 -0.031 0.000 1.010 26 L CA -0.784 54.048 54.840 -0.014 0.000 0.813 26 L CB 1.871 43.911 42.059 -0.032 0.000 1.315 26 L HN 0.140 nan 8.230 nan 0.000 0.445 27 E N -0.730 119.442 120.200 -0.047 0.000 2.288 27 E HA 0.530 4.880 4.350 0.000 0.000 0.268 27 E C 0.063 176.623 176.600 -0.067 0.000 0.885 27 E CA 0.142 56.513 56.400 -0.048 0.000 0.767 27 E CB 2.040 31.721 29.700 -0.030 0.000 1.220 27 E HN 0.734 nan 8.360 nan 0.000 0.427 28 G N 3.024 111.791 108.800 -0.056 0.000 2.596 28 G HA2 -0.402 3.558 3.960 0.000 0.000 0.295 28 G HA3 -0.402 3.558 3.960 0.000 0.000 0.295 28 G C 0.673 175.544 174.900 -0.047 0.000 1.240 28 G CA 0.548 45.625 45.100 -0.037 0.000 0.985 28 G HN 0.676 nan 8.290 nan 0.000 0.555 29 N N 1.085 119.777 118.700 -0.014 0.000 2.205 29 N HA -0.056 4.684 4.740 0.000 0.000 0.186 29 N C 1.954 177.472 175.510 0.013 0.000 1.015 29 N CA 1.391 54.478 53.050 0.062 0.000 0.862 29 N CB -0.323 38.157 38.487 -0.012 0.000 0.986 29 N HN 0.612 nan 8.380 nan 0.000 0.429 30 E N 0.962 121.132 120.200 -0.051 0.000 2.219 30 E HA -0.151 4.199 4.350 0.000 0.000 0.198 30 E C 1.586 178.107 176.600 -0.132 0.000 0.998 30 E CA 0.608 56.974 56.400 -0.057 0.000 0.818 30 E CB -0.059 29.612 29.700 -0.048 0.000 0.741 30 E HN 0.444 nan 8.360 nan 0.000 0.477 31 R N -0.651 119.659 120.500 -0.316 0.000 2.241 31 R HA -0.093 4.247 4.340 0.000 0.000 0.224 31 R C 0.247 176.215 176.300 -0.555 0.000 1.101 31 R CA 0.738 56.525 56.100 -0.521 0.000 0.995 31 R CB -0.009 29.787 30.300 -0.841 0.000 0.870 31 R HN 0.086 nan 8.270 nan 0.000 0.463 32 Y N 0.169 120.451 120.300 -0.030 0.000 2.549 32 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 32 Y C 0.100 175.990 175.900 -0.016 0.000 1.053 32 Y CA -1.644 56.431 58.100 -0.042 0.000 1.105 32 Y CB 1.382 39.815 38.460 -0.045 0.000 1.258 32 Y HN -0.016 nan 8.280 nan 0.000 0.478 33 E N 0.086 120.364 120.200 0.130 0.000 2.429 33 E HA 0.852 5.202 4.350 0.000 0.000 0.276 33 E C -0.746 175.700 176.600 -0.257 0.000 0.953 33 E CA -1.284 55.150 56.400 0.056 0.000 0.787 33 E CB 2.742 32.566 29.700 0.207 0.000 1.307 33 E HN 0.917 nan 8.360 nan 0.000 0.458 34 G N -0.098 108.290 108.800 -0.686 0.000 2.359 34 G HA2 -0.117 3.843 3.960 0.000 0.000 0.314 34 G HA3 -0.117 3.843 3.960 0.000 0.000 0.314 34 G C -0.588 173.543 174.900 -1.282 0.000 1.364 34 G CA -0.330 43.839 45.100 -1.553 0.000 0.978 34 G HN 0.604 nan 8.290 nan 0.000 0.615 35 Y N -0.092 119.295 120.300 -1.523 0.000 2.102 35 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 35 Y C 2.979 178.755 175.900 -0.207 0.000 1.178 35 Y CA 3.209 60.948 58.100 -0.602 0.000 1.146 35 Y CB -0.402 37.926 38.460 -0.220 0.000 0.968 35 Y HN 0.562 nan 8.280 nan 0.000 0.504 36 C N -1.269 118.095 119.300 0.106 0.000 2.464 36 C HA -0.059 4.401 4.460 0.000 0.000 0.278 36 C C 2.762 177.705 174.990 -0.078 0.000 1.375 36 C CA 0.732 59.784 59.018 0.057 0.000 1.761 36 C CB -1.115 26.684 27.740 0.099 0.000 1.944 36 C HN 0.498 nan 8.230 nan 0.000 0.509 37 V N 1.338 121.191 119.914 -0.102 0.000 2.295 37 V HA -0.204 3.916 4.120 0.000 0.000 0.246 37 V C 2.095 178.181 176.094 -0.014 0.000 1.049 37 V CA 2.227 64.509 62.300 -0.030 0.000 1.024 37 V CB -0.651 31.172 31.823 -0.000 0.000 0.648 37 V HN 0.451 nan 8.190 nan 0.000 0.447 38 D N -0.175 120.201 120.400 -0.041 0.000 2.117 38 D HA -0.120 4.520 4.640 0.000 0.000 0.198 38 D C 1.946 178.182 176.300 -0.106 0.000 0.982 38 D CA 0.940 54.934 54.000 -0.010 0.000 0.828 38 D CB -0.335 40.512 40.800 0.079 0.000 0.967 38 D HN 0.309 nan 8.370 nan 0.000 0.464 39 L N 1.142 122.236 121.223 -0.214 0.000 2.012 39 L HA -0.097 4.243 4.340 0.000 0.000 0.210 39 L C 2.118 178.860 176.870 -0.213 0.000 1.073 39 L CA 1.825 56.511 54.840 -0.257 0.000 0.748 39 L CB -1.012 40.841 42.059 -0.344 0.000 0.891 39 L HN -0.012 nan 8.230 nan 0.000 0.431 40 A N -0.534 122.161 122.820 -0.208 0.000 1.908 40 A HA -0.163 4.157 4.320 0.000 0.000 0.218 40 A C 2.465 179.813 177.584 -0.393 0.000 1.181 40 A CA 2.117 53.970 52.037 -0.308 0.000 0.627 40 A CB -1.219 17.602 19.000 -0.298 0.000 0.818 40 A HN 0.601 nan 8.150 nan 0.000 0.445 41 A N -0.789 121.924 122.820 -0.179 0.000 1.883 41 A HA -0.180 4.140 4.320 0.000 0.000 0.217 41 A C 2.055 179.587 177.584 -0.087 0.000 1.186 41 A CA 1.793 53.799 52.037 -0.052 0.000 0.624 41 A CB -0.469 18.572 19.000 0.068 0.000 0.822 41 A HN 0.452 nan 8.150 nan 0.000 0.444 42 E N -0.217 119.943 120.200 -0.067 0.000 2.106 42 E HA -0.120 4.230 4.350 0.000 0.000 0.192 42 E C 2.082 178.689 176.600 0.012 0.000 0.984 42 E CA 0.756 57.163 56.400 0.013 0.000 0.806 42 E CB -0.255 29.453 29.700 0.013 0.000 0.750 42 E HN 0.550 nan 8.360 nan 0.000 0.458 43 I N 0.936 121.432 120.570 -0.122 0.000 2.163 43 I HA -0.246 3.925 4.170 0.000 0.000 0.243 43 I C 2.435 178.370 176.117 -0.305 0.000 1.085 43 I CA 1.213 62.431 61.300 -0.137 0.000 1.347 43 I CB -1.432 36.501 38.000 -0.111 0.000 1.044 43 I HN -0.037 nan 8.210 nan 0.000 0.408 44 A N 0.747 123.229 122.820 -0.563 0.000 1.933 44 A HA -0.243 4.077 4.320 0.000 0.000 0.218 44 A C 2.470 179.681 177.584 -0.622 0.000 1.175 44 A CA 1.854 53.201 52.037 -1.149 0.000 0.628 44 A CB -0.575 17.890 19.000 -0.891 0.000 0.814 44 A HN 0.424 nan 8.150 nan 0.000 0.444 45 K N -0.964 119.262 120.400 -0.289 0.000 2.032 45 K HA -0.220 4.101 4.320 0.000 0.000 0.209 45 K C 1.819 178.286 176.600 -0.222 0.000 1.048 45 K CA 1.686 57.850 56.287 -0.206 0.000 0.927 45 K CB -0.387 32.022 32.500 -0.152 0.000 0.712 45 K HN 0.689 nan 8.250 nan 0.000 0.441 46 H N -0.957 118.014 119.070 -0.166 0.000 2.495 46 H HA -0.015 4.541 4.556 0.000 0.000 0.287 46 H C 1.755 177.031 175.328 -0.087 0.000 1.033 46 H CA 1.160 57.147 56.048 -0.101 0.000 1.307 46 H CB 0.264 29.983 29.762 -0.072 0.000 1.401 46 H HN 0.343 nan 8.280 nan 0.000 0.555 47 C N -0.486 118.788 119.300 -0.043 0.000 2.912 47 C HA 0.282 4.742 4.460 0.000 0.000 0.274 47 C C 1.565 176.561 174.990 0.009 0.000 1.248 47 C CA 0.442 59.476 59.018 0.027 0.000 1.694 47 C CB -0.168 27.673 27.740 0.168 0.000 2.024 47 C HN 0.753 nan 8.230 nan 0.000 0.605 48 G N 2.109 110.829 108.800 -0.134 0.000 2.324 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.292 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.292 48 G C -0.377 174.543 174.900 0.035 0.000 1.079 48 G CA 0.518 45.575 45.100 -0.072 0.000 1.026 48 G HN 0.730 nan 8.290 nan 0.000 0.506 49 F N -1.779 118.202 119.950 0.051 0.000 2.593 49 F HA 0.890 5.417 4.527 0.000 0.000 0.320 49 F C -0.003 175.878 175.800 0.134 0.000 1.060 49 F CA -2.368 55.674 58.000 0.070 0.000 0.940 49 F CB 1.281 40.316 39.000 0.058 0.000 1.268 49 F HN 0.030 nan 8.300 nan 0.000 0.475 50 K N 1.238 121.879 120.400 0.402 0.000 2.098 50 K HA 0.506 4.826 4.320 0.000 0.000 0.261 50 K C -1.584 175.311 176.600 0.491 0.000 0.987 50 K CA -0.733 55.750 56.287 0.328 0.000 0.916 50 K CB 1.491 34.070 32.500 0.131 0.000 1.039 50 K HN 0.806 nan 8.250 nan 0.000 0.455 51 Y N -1.417 119.011 120.300 0.213 0.000 2.597 51 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 51 Y C -1.306 174.656 175.900 0.104 0.000 1.097 51 Y CA -1.435 56.777 58.100 0.188 0.000 1.037 51 Y CB 1.267 39.910 38.460 0.305 0.000 1.305 51 Y HN 0.380 nan 8.280 nan 0.000 0.463 52 K N 3.190 123.672 120.400 0.136 0.000 2.413 52 K HA 0.579 4.900 4.320 0.000 0.000 0.257 52 K C -1.731 174.962 176.600 0.156 0.000 0.946 52 K CA -0.621 55.700 56.287 0.057 0.000 0.823 52 K CB 1.120 33.639 32.500 0.033 0.000 1.109 52 K HN 0.898 nan 8.250 nan 0.000 0.427 53 L N 3.997 125.325 121.223 0.175 0.000 2.360 53 L HA 0.270 4.611 4.340 0.000 0.000 0.276 53 L C 0.238 177.156 176.870 0.081 0.000 1.121 53 L CA -0.310 54.616 54.840 0.145 0.000 0.845 53 L CB 0.943 43.098 42.059 0.160 0.000 1.143 53 L HN 0.754 nan 8.230 nan 0.000 0.452 54 T N 0.861 115.421 114.554 0.011 0.000 2.848 54 T HA 0.541 4.891 4.350 0.000 0.000 0.285 54 T C -0.272 174.382 174.700 -0.076 0.000 0.995 54 T CA -0.877 61.220 62.100 -0.005 0.000 0.970 54 T CB 1.513 70.386 68.868 0.008 0.000 0.976 54 T HN 0.150 nan 8.240 nan 0.000 0.441 55 I N 3.507 124.023 120.570 -0.090 0.000 2.496 55 I HA 0.162 4.332 4.170 0.000 0.000 0.285 55 I C 1.136 177.205 176.117 -0.080 0.000 1.080 55 I CA -0.922 60.301 61.300 -0.129 0.000 1.404 55 I CB 0.969 38.897 38.000 -0.120 0.000 1.403 55 I HN 0.628 nan 8.210 nan 0.000 0.539 56 V N 7.435 127.289 119.914 -0.101 0.000 2.617 56 V HA 0.095 4.216 4.120 0.000 0.000 0.304 56 V C 1.559 177.624 176.094 -0.048 0.000 1.040 56 V CA 0.840 63.095 62.300 -0.074 0.000 1.149 56 V CB 1.128 32.891 31.823 -0.101 0.000 0.914 56 V HN 1.031 nan 8.190 nan 0.000 0.487 57 G N 4.696 113.483 108.800 -0.022 0.000 2.421 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 57 G C 0.891 175.787 174.900 -0.007 0.000 1.171 57 G CA 0.909 46.005 45.100 -0.008 0.000 0.775 57 G HN 0.981 nan 8.290 nan 0.000 0.543 58 D N -0.627 119.771 120.400 -0.003 0.000 2.340 58 D HA 0.220 4.860 4.640 0.000 0.000 0.220 58 D C 1.699 177.996 176.300 -0.004 0.000 1.039 58 D CA 0.560 54.562 54.000 0.005 0.000 0.866 58 D CB -0.628 40.184 40.800 0.021 0.000 0.913 58 D HN 0.516 nan 8.370 nan 0.000 0.523 59 G N 0.119 108.898 108.800 -0.034 0.000 2.179 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 59 G C 0.063 174.918 174.900 -0.076 0.000 1.010 59 G CA 0.529 45.593 45.100 -0.061 0.000 0.736 59 G HN 0.509 nan 8.290 nan 0.000 0.513 60 K N -1.756 118.606 120.400 -0.063 0.000 2.221 60 K HA 0.632 4.952 4.320 0.000 0.000 0.243 60 K C 0.638 177.188 176.600 -0.083 0.000 0.968 60 K CA -1.079 55.203 56.287 -0.008 0.000 0.846 60 K CB 1.154 33.702 32.500 0.079 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.402 120.738 120.300 0.060 0.000 2.176 61 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 61 Y C 1.098 177.057 175.900 0.099 0.000 1.122 61 Y CA 1.071 59.205 58.100 0.058 0.000 1.128 61 Y CB 0.545 39.039 38.460 0.056 0.000 1.005 61 Y HN 0.771 nan 8.280 nan 0.000 0.509 62 G N -0.763 108.225 108.800 0.312 0.000 2.220 62 G HA2 0.490 4.450 3.960 0.000 0.000 0.232 62 G HA3 0.490 4.450 3.960 0.000 0.000 0.232 62 G C -1.745 173.397 174.900 0.403 0.000 1.680 62 G CA -0.467 44.831 45.100 0.331 0.000 0.922 62 G HN 0.445 nan 8.290 nan 0.000 0.723 63 A N 1.834 124.856 122.820 0.337 0.000 2.594 63 A HA 0.949 5.270 4.320 0.000 0.000 0.291 63 A C -0.351 177.084 177.584 -0.248 0.000 1.105 63 A CA -0.798 51.314 52.037 0.124 0.000 0.694 63 A CB 1.762 20.786 19.000 0.041 0.000 1.291 63 A HN 1.235 nan 8.150 nan 0.000 0.410 64 R N 1.172 121.226 120.500 -0.744 0.000 2.229 64 R HA 0.267 4.607 4.340 0.000 0.000 0.328 64 R C -0.817 175.226 176.300 -0.428 0.000 1.009 64 R CA -0.434 55.090 56.100 -0.958 0.000 0.864 64 R CB 0.690 30.160 30.300 -1.383 0.000 1.085 64 R HN 0.806 nan 8.270 nan 0.000 0.453 65 D N 3.781 124.010 120.400 -0.285 0.000 2.412 65 D HA -0.029 4.611 4.640 0.000 0.000 0.257 65 D C 0.644 176.852 176.300 -0.154 0.000 1.217 65 D CA 0.258 54.164 54.000 -0.158 0.000 0.897 65 D CB 1.347 42.089 40.800 -0.097 0.000 1.132 65 D HN 0.736 nan 8.370 nan 0.000 0.493 66 A N 4.567 127.317 122.820 -0.117 0.000 2.070 66 A HA -0.186 4.135 4.320 0.000 0.000 0.220 66 A C 1.599 179.144 177.584 -0.064 0.000 1.159 66 A CA 1.180 53.162 52.037 -0.092 0.000 0.656 66 A CB 0.064 19.029 19.000 -0.059 0.000 0.800 66 A HN 0.593 nan 8.150 nan 0.000 0.453 67 D N -0.727 119.640 120.400 -0.054 0.000 2.146 67 D HA -0.070 4.570 4.640 0.000 0.000 0.209 67 D C 2.318 178.596 176.300 -0.036 0.000 0.973 67 D CA 2.255 56.233 54.000 -0.037 0.000 0.860 67 D CB -0.774 40.009 40.800 -0.029 0.000 1.015 67 D HN 0.562 nan 8.370 nan 0.000 0.465 68 T N -1.668 112.861 114.554 -0.041 0.000 3.054 68 T HA 0.019 4.369 4.350 0.000 0.000 0.259 68 T C 0.836 175.517 174.700 -0.031 0.000 1.092 68 T CA 0.292 62.374 62.100 -0.031 0.000 1.121 68 T CB 0.255 69.106 68.868 -0.029 0.000 0.912 68 T HN -0.121 nan 8.240 nan 0.000 0.489 69 K N 0.328 120.685 120.400 -0.072 0.000 3.341 69 K HA -0.113 4.207 4.320 0.000 0.000 0.305 69 K C -0.100 176.456 176.600 -0.074 0.000 1.270 69 K CA 0.385 56.611 56.287 -0.102 0.000 0.897 69 K CB -2.729 29.751 32.500 -0.034 0.000 1.264 69 K HN 0.582 nan 8.250 nan 0.000 0.468 70 I N 0.713 121.263 120.570 -0.034 0.000 2.441 70 I HA 0.095 4.265 4.170 0.000 0.000 0.287 70 I C 0.713 176.874 176.117 0.073 0.000 1.049 70 I CA -0.484 60.878 61.300 0.104 0.000 1.381 70 I CB 0.346 38.369 38.000 0.038 0.000 1.409 70 I HN -0.027 nan 8.210 nan 0.000 0.523 71 W N 6.376 127.852 121.300 0.293 0.000 2.272 71 W HA 0.180 4.840 4.660 0.000 0.000 0.318 71 W C 0.500 177.152 176.519 0.222 0.000 1.255 71 W CA -0.182 57.284 57.345 0.202 0.000 1.200 71 W CB 0.508 30.024 29.460 0.093 0.000 1.170 71 W HN 0.520 nan 8.180 nan 0.000 0.549 72 N N 1.642 120.555 118.700 0.355 0.000 2.671 72 N HA 0.774 5.515 4.740 0.000 0.000 0.303 72 N C 0.592 176.242 175.510 0.233 0.000 1.277 72 N CA 0.076 53.270 53.050 0.241 0.000 0.933 72 N CB -0.010 38.558 38.487 0.135 0.000 1.190 72 N HN 0.696 nan 8.380 nan 0.000 0.600 73 G N -0.760 108.126 108.800 0.143 0.000 2.641 73 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 73 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 73 G C 0.661 175.601 174.900 0.066 0.000 1.315 73 G CA 0.510 45.665 45.100 0.091 0.000 0.907 73 G HN 0.679 nan 8.290 nan 0.000 0.572 74 M N -0.578 119.031 119.600 0.014 0.000 2.159 74 M HA -0.114 4.366 4.480 0.000 0.000 0.263 74 M C 2.792 179.075 176.300 -0.029 0.000 1.063 74 M CA 2.000 57.286 55.300 -0.023 0.000 1.110 74 M CB -0.511 32.055 32.600 -0.056 0.000 1.374 74 M HN 0.400 nan 8.290 nan 0.000 0.411 75 V N 0.150 120.065 119.914 0.002 0.000 2.287 75 V HA -0.226 3.894 4.120 0.000 0.000 0.248 75 V C 2.570 178.583 176.094 -0.136 0.000 1.053 75 V CA 2.239 64.467 62.300 -0.121 0.000 1.027 75 V CB -1.716 30.031 31.823 -0.127 0.000 0.646 75 V HN 0.631 nan 8.190 nan 0.000 0.447 76 G N -0.484 108.364 108.800 0.080 0.000 2.442 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 76 G C 1.457 176.436 174.900 0.131 0.000 1.141 76 G CA 0.777 45.994 45.100 0.195 0.000 0.763 76 G HN 0.553 nan 8.290 nan 0.000 0.554 77 E N 0.247 120.487 120.200 0.068 0.000 2.110 77 E HA -0.048 4.303 4.350 0.000 0.000 0.193 77 E C 2.631 179.210 176.600 -0.035 0.000 0.988 77 E CA 0.561 56.985 56.400 0.039 0.000 0.804 77 E CB -0.161 29.542 29.700 0.004 0.000 0.745 77 E HN 0.457 nan 8.360 nan 0.000 0.458 78 L N 0.396 121.549 121.223 -0.117 0.000 2.072 78 L HA -0.112 4.228 4.340 0.000 0.000 0.205 78 L C 2.563 179.291 176.870 -0.236 0.000 1.079 78 L CA 0.535 55.269 54.840 -0.177 0.000 0.752 78 L CB -0.425 41.495 42.059 -0.233 0.000 0.906 78 L HN -0.047 nan 8.230 nan 0.000 0.436 79 V N -1.037 118.657 119.914 -0.366 0.000 2.407 79 V HA -0.275 3.845 4.120 0.000 0.000 0.248 79 V C 1.629 177.403 176.094 -0.534 0.000 1.055 79 V CA 1.681 63.647 62.300 -0.557 0.000 1.049 79 V CB -0.572 30.737 31.823 -0.857 0.000 0.662 79 V HN 0.383 nan 8.190 nan 0.000 0.455 80 Y N -0.038 120.242 120.300 -0.033 0.000 2.485 80 Y HA 0.495 5.045 4.550 0.000 0.000 0.260 80 Y C 1.767 177.654 175.900 -0.023 0.000 1.173 80 Y CA 0.054 58.147 58.100 -0.011 0.000 1.252 80 Y CB -0.022 38.447 38.460 0.014 0.000 1.123 80 Y HN 0.268 nan 8.280 nan 0.000 0.524 81 G N 0.140 108.958 108.800 0.030 0.000 2.136 81 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 81 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 81 G C 1.277 176.184 174.900 0.013 0.000 0.989 81 G CA 0.381 45.486 45.100 0.007 0.000 0.682 81 G HN 0.246 nan 8.290 nan 0.000 0.522 82 K N -0.291 120.125 120.400 0.027 0.000 2.361 82 K HA 0.522 4.842 4.320 0.000 0.000 0.196 82 K C 1.143 177.738 176.600 -0.008 0.000 1.039 82 K CA 1.191 57.490 56.287 0.019 0.000 1.001 82 K CB 0.458 32.983 32.500 0.040 0.000 0.795 82 K HN 1.117 nan 8.250 nan 0.000 0.495 83 A N 0.669 123.471 122.820 -0.030 0.000 2.539 83 A HA 0.418 4.738 4.320 0.000 0.000 0.296 83 A C -0.373 177.164 177.584 -0.078 0.000 1.073 83 A CA -0.658 51.349 52.037 -0.050 0.000 0.700 83 A CB 1.260 20.227 19.000 -0.054 0.000 1.296 83 A HN -0.072 nan 8.150 nan 0.000 0.405 84 D N 0.046 120.390 120.400 -0.093 0.000 2.301 84 D HA 0.187 4.827 4.640 0.000 0.000 0.206 84 D C 0.103 176.312 176.300 -0.152 0.000 0.979 84 D CA 1.211 55.134 54.000 -0.128 0.000 0.874 84 D CB 0.728 41.436 40.800 -0.154 0.000 0.968 84 D HN 0.480 nan 8.370 nan 0.000 0.510 85 I N -0.293 120.196 120.570 -0.136 0.000 2.842 85 I HA 0.407 4.577 4.170 0.000 0.000 0.297 85 I C -2.036 174.019 176.117 -0.103 0.000 1.380 85 I CA -0.787 60.432 61.300 -0.135 0.000 1.018 85 I CB 2.170 40.077 38.000 -0.154 0.000 1.311 85 I HN -0.215 nan 8.210 nan 0.000 0.439 86 A N 7.782 130.544 122.820 -0.097 0.000 2.303 86 A HA 0.788 5.108 4.320 0.000 0.000 0.320 86 A C -1.029 176.532 177.584 -0.039 0.000 1.192 86 A CA -0.459 51.536 52.037 -0.070 0.000 0.821 86 A CB 0.720 19.677 19.000 -0.072 0.000 1.188 86 A HN 0.554 nan 8.150 nan 0.000 0.492 87 I N 2.514 123.053 120.570 -0.051 0.000 2.464 87 I HA 0.600 4.770 4.170 0.000 0.000 0.277 87 I C 0.208 176.294 176.117 -0.052 0.000 1.040 87 I CA 0.037 61.301 61.300 -0.061 0.000 1.153 87 I CB 1.124 39.061 38.000 -0.106 0.000 1.274 87 I HN 0.799 nan 8.210 nan 0.000 0.469 88 A N 7.734 130.557 122.820 0.006 0.000 2.540 88 A HA 0.697 5.018 4.320 0.000 0.000 0.291 88 A C -2.807 174.723 177.584 -0.091 0.000 1.083 88 A CA -0.931 51.076 52.037 -0.049 0.000 0.650 88 A CB 1.369 20.317 19.000 -0.086 0.000 1.292 88 A HN 0.350 nan 8.150 nan 0.000 0.435 89 P HA 0.272 nan 4.420 nan 0.000 0.235 89 P C -0.820 175.988 177.300 -0.820 0.000 1.765 89 P CA 0.238 62.538 63.100 -1.333 0.000 1.034 89 P CB -0.422 30.186 31.700 -1.820 0.000 1.984 90 L N 2.121 123.212 121.223 -0.220 0.000 2.265 90 L HA 0.345 4.685 4.340 0.000 0.000 0.289 90 L C 0.073 177.061 176.870 0.198 0.000 1.033 90 L CA 0.031 54.946 54.840 0.125 0.000 0.814 90 L CB 0.993 43.216 42.059 0.274 0.000 1.203 90 L HN -0.052 nan 8.230 nan 0.000 0.423 91 T N 6.231 120.866 114.554 0.134 0.000 2.870 91 T HA 0.345 4.695 4.350 0.000 0.000 0.300 91 T C 0.490 175.033 174.700 -0.261 0.000 0.989 91 T CA 0.035 62.142 62.100 0.012 0.000 1.139 91 T CB 0.121 68.965 68.868 -0.041 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.335 124.574 120.570 -0.552 0.000 2.436 92 I HA 0.227 4.397 4.170 0.000 0.000 0.289 92 I C 1.117 176.943 176.117 -0.484 0.000 1.083 92 I CA 0.028 60.719 61.300 -1.015 0.000 1.372 92 I CB 0.188 37.688 38.000 -0.833 0.000 1.408 92 I HN 0.730 nan 8.210 nan 0.000 0.516 93 T N 2.744 117.099 114.554 -0.332 0.000 2.883 93 T HA 0.338 4.688 4.350 0.000 0.000 0.296 93 T C 0.443 175.137 174.700 -0.010 0.000 1.117 93 T CA -0.882 61.155 62.100 -0.104 0.000 1.006 93 T CB 1.673 70.536 68.868 -0.009 0.000 1.191 93 T HN 0.348 nan 8.240 nan 0.000 0.508 94 L N 2.292 123.521 121.223 0.010 0.000 1.994 94 L HA 0.012 4.352 4.340 0.000 0.000 0.208 94 L C 2.679 179.603 176.870 0.090 0.000 1.071 94 L CA 2.509 57.372 54.840 0.038 0.000 0.745 94 L CB -0.940 41.132 42.059 0.021 0.000 0.892 94 L HN 0.777 nan 8.230 nan 0.000 0.431 95 V N -2.416 117.574 119.914 0.126 0.000 2.490 95 V HA -0.211 3.909 4.120 0.000 0.000 0.250 95 V C 2.564 178.812 176.094 0.256 0.000 1.061 95 V CA 1.842 64.272 62.300 0.216 0.000 1.064 95 V CB -1.140 30.846 31.823 0.272 0.000 0.670 95 V HN 0.444 nan 8.190 nan 0.000 0.461 96 R N 0.422 121.046 120.500 0.207 0.000 2.073 96 R HA -0.076 4.265 4.340 0.000 0.000 0.229 96 R C 2.414 178.762 176.300 0.080 0.000 1.120 96 R CA 1.492 57.636 56.100 0.074 0.000 0.967 96 R CB -0.367 30.091 30.300 0.264 0.000 0.862 96 R HN 0.578 nan 8.270 nan 0.000 0.436 97 E N 1.321 121.653 120.200 0.220 0.000 2.267 97 E HA -0.193 4.158 4.350 0.000 0.000 0.197 97 E C 1.237 177.867 176.600 0.050 0.000 0.998 97 E CA 1.268 57.779 56.400 0.186 0.000 0.830 97 E CB 0.104 29.909 29.700 0.176 0.000 0.751 97 E HN 0.330 nan 8.360 nan 0.000 0.491 98 E N -0.881 119.345 120.200 0.043 0.000 2.268 98 E HA -0.122 4.228 4.350 0.000 0.000 0.195 98 E C 1.713 178.291 176.600 -0.036 0.000 0.995 98 E CA 1.287 57.702 56.400 0.025 0.000 0.836 98 E CB 0.273 30.018 29.700 0.075 0.000 0.763 98 E HN 0.391 nan 8.360 nan 0.000 0.491 99 V N -1.856 117.976 119.914 -0.137 0.000 3.612 99 V HA 0.276 4.397 4.120 0.000 0.000 0.268 99 V C 0.680 176.580 176.094 -0.324 0.000 1.365 99 V CA -0.367 61.781 62.300 -0.253 0.000 1.044 99 V CB -0.255 31.306 31.823 -0.437 0.000 0.820 99 V HN 0.117 nan 8.190 nan 0.000 0.444 100 I N -2.619 117.751 120.570 -0.334 0.000 3.145 100 I HA 0.765 4.935 4.170 0.000 0.000 0.313 100 I C -1.520 174.398 176.117 -0.332 0.000 1.122 100 I CA -0.817 60.251 61.300 -0.386 0.000 0.987 100 I CB 2.140 39.808 38.000 -0.554 0.000 1.236 100 I HN -0.204 nan 8.210 nan 0.000 0.453 101 D N 1.896 122.095 120.400 -0.335 0.000 2.163 101 D HA 0.567 5.207 4.640 0.000 0.000 0.248 101 D C -1.312 174.792 176.300 -0.327 0.000 1.035 101 D CA 0.263 54.134 54.000 -0.216 0.000 0.872 101 D CB 1.771 42.495 40.800 -0.126 0.000 1.183 101 D HN 0.290 nan 8.370 nan 0.000 0.445 102 F N 0.521 120.455 119.950 -0.026 0.000 2.532 102 F HA 0.252 4.779 4.527 0.000 0.000 0.321 102 F C 1.103 176.915 175.800 0.020 0.000 1.089 102 F CA -0.867 57.134 58.000 0.002 0.000 0.926 102 F CB 1.480 40.482 39.000 0.003 0.000 1.168 102 F HN 0.147 nan 8.300 nan 0.000 0.459 103 S N 2.479 118.334 115.700 0.259 0.000 2.606 103 S HA 0.285 4.755 4.470 0.000 0.000 0.257 103 S C 0.053 174.756 174.600 0.172 0.000 1.327 103 S CA -0.984 57.327 58.200 0.184 0.000 0.984 103 S CB 0.474 63.783 63.200 0.182 0.000 0.941 103 S HN 0.432 nan 8.310 nan 0.000 0.576 104 K N 1.365 121.834 120.400 0.115 0.000 2.380 104 K HA 0.217 4.537 4.320 0.000 0.000 0.267 104 K C -2.468 174.190 176.600 0.096 0.000 0.990 104 K CA -1.414 54.917 56.287 0.074 0.000 0.946 104 K CB -0.594 31.937 32.500 0.052 0.000 0.937 104 K HN 0.478 nan 8.250 nan 0.000 0.491 105 P HA -0.049 nan 4.420 nan 0.000 0.266 105 P C 0.152 177.482 177.300 0.051 0.000 1.195 105 P CA 0.241 63.310 63.100 -0.052 0.000 0.768 105 P CB 0.084 31.699 31.700 -0.143 0.000 0.838 106 F N 0.912 120.914 119.950 0.087 0.000 2.721 106 F HA 0.526 5.053 4.527 0.000 0.000 0.301 106 F C 0.382 176.259 175.800 0.127 0.000 1.096 106 F CA -0.215 57.860 58.000 0.124 0.000 1.308 106 F CB 0.260 39.372 39.000 0.186 0.000 1.086 106 F HN 0.113 nan 8.300 nan 0.000 0.587 107 M N 0.522 119.914 119.600 -0.346 0.000 2.414 107 M HA 0.391 4.871 4.480 0.000 0.000 0.287 107 M C -1.331 174.710 176.300 -0.432 0.000 1.181 107 M CA -0.531 54.603 55.300 -0.276 0.000 0.933 107 M CB 2.147 34.632 32.600 -0.192 0.000 1.732 107 M HN -0.065 nan 8.290 nan 0.000 0.486 108 S N 4.347 119.847 115.700 -0.333 0.000 2.616 108 S HA 0.918 5.388 4.470 0.000 0.000 0.277 108 S C -1.095 173.256 174.600 -0.415 0.000 1.234 108 S CA -0.676 57.312 58.200 -0.353 0.000 1.028 108 S CB 0.838 63.901 63.200 -0.227 0.000 0.988 108 S HN 0.646 nan 8.310 nan 0.000 0.522 109 L N 0.857 121.826 121.223 -0.424 0.000 2.940 109 L HA 0.944 5.284 4.340 0.000 0.000 0.270 109 L C -0.555 176.129 176.870 -0.310 0.000 1.030 109 L CA -0.697 53.922 54.840 -0.368 0.000 0.928 109 L CB 0.874 42.641 42.059 -0.486 0.000 1.506 109 L HN 0.814 nan 8.230 nan 0.000 0.405 110 G N 0.263 108.913 108.800 -0.250 0.000 2.672 110 G HA2 0.659 4.619 3.960 0.000 0.000 0.292 110 G HA3 0.659 4.619 3.960 0.000 0.000 0.292 110 G C -1.073 173.671 174.900 -0.260 0.000 1.375 110 G CA -0.871 44.069 45.100 -0.267 0.000 0.890 110 G HN 0.656 nan 8.290 nan 0.000 0.476 111 I N 1.457 121.811 120.570 -0.359 0.000 2.692 111 I HA 0.328 4.498 4.170 0.000 0.000 0.284 111 I C 0.850 176.839 176.117 -0.213 0.000 1.159 111 I CA 0.469 61.574 61.300 -0.325 0.000 1.423 111 I CB 1.158 38.836 38.000 -0.537 0.000 1.380 111 I HN 0.595 nan 8.210 nan 0.000 0.580 112 S N 5.965 121.588 115.700 -0.129 0.000 2.638 112 S HA 0.698 5.169 4.470 0.000 0.000 0.274 112 S C -0.829 173.740 174.600 -0.051 0.000 1.157 112 S CA -0.986 57.171 58.200 -0.071 0.000 0.826 112 S CB 1.605 64.782 63.200 -0.039 0.000 1.139 112 S HN 0.388 nan 8.310 nan 0.000 0.474 113 I N 1.698 122.252 120.570 -0.026 0.000 2.339 113 I HA 0.393 4.563 4.170 0.000 0.000 0.290 113 I C -0.238 175.885 176.117 0.010 0.000 0.994 113 I CA -0.495 60.790 61.300 -0.025 0.000 1.191 113 I CB 1.669 39.650 38.000 -0.032 0.000 1.343 113 I HN 0.666 nan 8.210 nan 0.000 0.458 114 M N 8.689 128.311 119.600 0.037 0.000 2.180 114 M HA 0.607 5.088 4.480 0.000 0.000 0.350 114 M C -1.060 175.289 176.300 0.083 0.000 1.125 114 M CA -0.472 54.883 55.300 0.092 0.000 1.031 114 M CB 1.056 33.765 32.600 0.180 0.000 1.623 114 M HN 0.608 nan 8.290 nan 0.000 0.451 115 I N 1.297 121.907 120.570 0.067 0.000 2.740 115 I HA 0.627 4.797 4.170 0.000 0.000 0.303 115 I C -0.816 175.344 176.117 0.071 0.000 1.044 115 I CA -1.207 60.128 61.300 0.059 0.000 1.064 115 I CB 1.677 39.695 38.000 0.031 0.000 1.249 115 I HN 0.611 nan 8.210 nan 0.000 0.433 116 K N 3.284 123.729 120.400 0.074 0.000 2.401 116 K HA 0.169 4.489 4.320 0.000 0.000 0.278 116 K C -0.347 176.282 176.600 0.048 0.000 1.018 116 K CA 0.075 56.401 56.287 0.065 0.000 0.981 116 K CB 0.534 33.076 32.500 0.069 0.000 0.933 116 K HN 0.574 nan 8.250 nan 0.000 0.477 117 K N 2.398 122.823 120.400 0.042 0.000 2.511 117 K HA 0.010 4.330 4.320 0.000 0.000 0.280 117 K C 0.789 177.406 176.600 0.028 0.000 1.008 117 K CA 1.365 57.672 56.287 0.033 0.000 1.050 117 K CB 0.168 32.686 32.500 0.029 0.000 0.889 117 K HN 0.914 nan 8.250 nan 0.000 0.484 118 G N 2.186 111.000 108.800 0.024 0.000 2.213 118 G HA2 -0.242 3.719 3.960 0.000 0.000 0.226 118 G HA3 -0.242 3.719 3.960 0.000 0.000 0.226 118 G C 0.221 175.132 174.900 0.019 0.000 0.992 118 G CA -0.035 45.077 45.100 0.020 0.000 0.632 118 G HN 0.592 nan 8.290 nan 0.000 0.511 119 T N 3.433 118.000 114.554 0.022 0.000 2.867 119 T HA 0.422 4.772 4.350 0.000 0.000 0.297 119 T C -1.911 172.795 174.700 0.010 0.000 0.989 119 T CA 0.194 62.306 62.100 0.020 0.000 1.159 119 T CB 1.281 70.164 68.868 0.025 0.000 0.928 119 T HN 0.108 nan 8.240 nan 0.000 0.538 120 P HA 0.292 nan 4.420 nan 0.000 0.231 120 P C -0.834 176.461 177.300 -0.009 0.000 1.756 120 P CA 0.016 63.116 63.100 0.000 0.000 0.990 120 P CB -0.262 31.438 31.700 0.001 0.000 1.973 121 I N 1.219 121.782 120.570 -0.011 0.000 2.571 121 I HA 0.182 4.352 4.170 0.000 0.000 0.289 121 I C 0.867 176.972 176.117 -0.020 0.000 1.115 121 I CA -0.402 60.882 61.300 -0.025 0.000 1.045 121 I CB 2.455 40.431 38.000 -0.041 0.000 1.238 121 I HN 0.078 nan 8.210 nan 0.000 0.424 122 E N 2.771 122.958 120.200 -0.021 0.000 2.490 122 E HA 0.138 4.488 4.350 0.000 0.000 0.209 122 E C 0.037 176.630 176.600 -0.012 0.000 0.971 122 E CA 0.125 56.518 56.400 -0.013 0.000 0.988 122 E CB 0.993 30.688 29.700 -0.009 0.000 1.029 122 E HN 0.724 nan 8.360 nan 0.000 0.496 123 S N -1.798 113.889 115.700 -0.021 0.000 2.643 123 S HA 0.492 4.962 4.470 0.000 0.000 0.266 123 S C 0.510 175.098 174.600 -0.021 0.000 1.130 123 S CA -0.345 57.851 58.200 -0.007 0.000 0.817 123 S CB 0.911 64.114 63.200 0.004 0.000 1.107 123 S HN -0.048 nan 8.310 nan 0.000 0.471 124 A N 0.732 123.572 122.820 0.033 0.000 1.898 124 A HA -0.007 4.314 4.320 0.000 0.000 0.216 124 A C 1.950 179.544 177.584 0.016 0.000 1.181 124 A CA 1.973 54.046 52.037 0.059 0.000 0.620 124 A CB -1.324 17.851 19.000 0.292 0.000 0.819 124 A HN 0.983 nan 8.150 nan 0.000 0.442 125 E N -0.095 120.118 120.200 0.022 0.000 2.070 125 E HA -0.287 4.063 4.350 0.000 0.000 0.197 125 E C 1.452 178.031 176.600 -0.036 0.000 1.004 125 E CA 1.652 58.045 56.400 -0.011 0.000 0.805 125 E CB -0.191 29.498 29.700 -0.018 0.000 0.744 125 E HN 0.529 nan 8.360 nan 0.000 0.451 126 D N 0.301 120.675 120.400 -0.043 0.000 2.116 126 D HA -0.189 4.452 4.640 0.000 0.000 0.193 126 D C 2.021 178.263 176.300 -0.097 0.000 0.998 126 D CA 1.004 54.970 54.000 -0.057 0.000 0.836 126 D CB -0.252 40.518 40.800 -0.050 0.000 0.951 126 D HN 0.226 nan 8.370 nan 0.000 0.449 127 L N 0.552 121.672 121.223 -0.172 0.000 2.042 127 L HA -0.186 4.154 4.340 0.000 0.000 0.210 127 L C 2.393 179.109 176.870 -0.258 0.000 1.076 127 L CA 1.526 56.162 54.840 -0.339 0.000 0.749 127 L CB -0.483 41.155 42.059 -0.701 0.000 0.893 127 L HN 0.124 nan 8.230 nan 0.000 0.432 128 S N -1.177 114.434 115.700 -0.149 0.000 2.481 128 S HA -0.117 4.353 4.470 0.000 0.000 0.231 128 S C 1.651 176.251 174.600 -0.000 0.000 0.996 128 S CA 0.507 58.702 58.200 -0.009 0.000 0.942 128 S CB -0.189 63.040 63.200 0.049 0.000 0.768 128 S HN 0.370 nan 8.310 nan 0.000 0.520 129 K N 0.786 121.170 120.400 -0.027 0.000 2.417 129 K HA 0.146 4.466 4.320 0.000 0.000 0.196 129 K C 0.273 176.861 176.600 -0.021 0.000 1.023 129 K CA 0.068 56.344 56.287 -0.017 0.000 1.122 129 K CB 0.197 32.685 32.500 -0.020 0.000 0.850 129 K HN 0.715 nan 8.250 nan 0.000 0.521 130 Q N -2.571 117.210 119.800 -0.032 0.000 2.626 130 Q HA 0.233 4.574 4.340 0.000 0.000 0.300 130 Q C 0.216 176.181 176.000 -0.058 0.000 0.988 130 Q CA -0.888 54.896 55.803 -0.033 0.000 0.761 130 Q CB 1.281 30.002 28.738 -0.028 0.000 1.494 130 Q HN -0.125 nan 8.270 nan 0.000 0.439 131 T N -2.158 112.366 114.554 -0.050 0.000 3.046 131 T HA 0.124 4.475 4.350 0.000 0.000 0.270 131 T C 0.777 175.459 174.700 -0.030 0.000 0.920 131 T CA 0.696 62.751 62.100 -0.075 0.000 0.874 131 T CB 0.140 68.985 68.868 -0.037 0.000 1.214 131 T HN 0.621 nan 8.240 nan 0.000 0.536 132 E N 1.092 121.287 120.200 -0.008 0.000 2.106 132 E HA 0.125 4.475 4.350 0.000 0.000 0.192 132 E C 0.169 176.788 176.600 0.031 0.000 0.984 132 E CA 0.909 57.317 56.400 0.013 0.000 0.806 132 E CB -0.077 29.631 29.700 0.013 0.000 0.750 132 E HN 0.662 nan 8.360 nan 0.000 0.458 133 I N 1.386 121.975 120.570 0.032 0.000 2.312 133 I HA 0.335 4.505 4.170 0.000 0.000 0.290 133 I C -0.060 176.121 176.117 0.107 0.000 1.008 133 I CA -0.885 60.457 61.300 0.070 0.000 1.226 133 I CB 1.472 39.503 38.000 0.052 0.000 1.371 133 I HN 0.050 nan 8.210 nan 0.000 0.468 134 A N 7.018 129.924 122.820 0.142 0.000 2.322 134 A HA 0.685 5.005 4.320 0.000 0.000 0.269 134 A C -0.937 176.720 177.584 0.122 0.000 1.094 134 A CA -0.018 52.118 52.037 0.165 0.000 0.807 134 A CB 0.378 19.544 19.000 0.277 0.000 1.047 134 A HN 0.708 nan 8.150 nan 0.000 0.487 135 Y N -1.691 118.630 120.300 0.033 0.000 2.552 135 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 135 Y C -0.008 175.835 175.900 -0.094 0.000 1.094 135 Y CA -0.546 57.398 58.100 -0.260 0.000 1.028 135 Y CB 0.794 39.127 38.460 -0.212 0.000 1.321 135 Y HN 1.076 nan 8.280 nan 0.000 0.456 136 G N 0.189 108.982 108.800 -0.011 0.000 2.749 136 G HA2 0.659 4.619 3.960 0.000 0.000 0.300 136 G HA3 0.659 4.619 3.960 0.000 0.000 0.300 136 G C -1.290 173.741 174.900 0.218 0.000 1.352 136 G CA -0.437 44.671 45.100 0.013 0.000 0.789 136 G HN 1.171 nan 8.290 nan 0.000 0.509 137 T N -2.589 112.184 114.554 0.364 0.000 2.831 137 T HA 0.665 5.015 4.350 0.000 0.000 0.287 137 T C -0.654 174.416 174.700 0.617 0.000 1.070 137 T CA -0.650 61.693 62.100 0.406 0.000 1.010 137 T CB 1.543 70.626 68.868 0.359 0.000 1.264 137 T HN 0.944 nan 8.240 nan 0.000 0.532 138 L N 1.628 123.130 121.223 0.466 0.000 2.456 138 L HA 0.385 4.725 4.340 0.000 0.000 0.272 138 L C 0.042 177.097 176.870 0.309 0.000 1.189 138 L CA 0.197 55.283 54.840 0.411 0.000 0.846 138 L CB -0.012 42.239 42.059 0.321 0.000 1.111 138 L HN 0.654 nan 8.230 nan 0.000 0.475 139 D N 2.127 122.676 120.400 0.250 0.000 2.339 139 D HA 0.147 4.787 4.640 0.000 0.000 0.245 139 D C 0.465 176.843 176.300 0.130 0.000 1.115 139 D CA 0.634 54.707 54.000 0.122 0.000 0.917 139 D CB 1.232 42.090 40.800 0.096 0.000 1.192 139 D HN 0.732 nan 8.370 nan 0.000 0.428 140 S N -0.336 115.412 115.700 0.080 0.000 3.561 140 S HA -0.123 4.347 4.470 0.000 0.000 0.318 140 S C 0.423 175.125 174.600 0.169 0.000 1.181 140 S CA 0.750 59.018 58.200 0.113 0.000 0.916 140 S CB -1.333 61.944 63.200 0.129 0.000 0.966 140 S HN 0.735 nan 8.310 nan 0.000 0.550 141 G N 0.510 109.389 108.800 0.131 0.000 2.714 141 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 141 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 141 G C 0.613 175.548 174.900 0.059 0.000 1.308 141 G CA 0.052 45.204 45.100 0.088 0.000 0.964 141 G HN 0.652 nan 8.290 nan 0.000 0.484 142 S N -1.203 114.502 115.700 0.008 0.000 2.453 142 S HA -0.086 4.384 4.470 0.000 0.000 0.231 142 S C 1.963 176.579 174.600 0.028 0.000 1.005 142 S CA 1.863 60.071 58.200 0.013 0.000 0.949 142 S CB -0.323 62.860 63.200 -0.029 0.000 0.774 142 S HN 0.444 nan 8.310 nan 0.000 0.510 143 T N 2.274 116.847 114.554 0.032 0.000 2.737 143 T HA -0.005 4.346 4.350 0.000 0.000 0.265 143 T C 1.732 176.616 174.700 0.307 0.000 1.038 143 T CA 1.493 63.658 62.100 0.109 0.000 1.144 143 T CB -0.286 68.635 68.868 0.089 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.741 121.292 120.400 0.252 0.000 2.063 144 K HA -0.146 4.174 4.320 0.000 0.000 0.208 144 K C 2.249 178.891 176.600 0.069 0.000 1.048 144 K CA 1.181 57.629 56.287 0.268 0.000 0.928 144 K CB 0.056 32.643 32.500 0.145 0.000 0.713 144 K HN 0.118 nan 8.250 nan 0.000 0.442 145 E N 0.059 120.269 120.200 0.016 0.000 2.106 145 E HA -0.175 4.175 4.350 0.000 0.000 0.192 145 E C 1.700 178.220 176.600 -0.133 0.000 0.984 145 E CA 0.772 57.116 56.400 -0.093 0.000 0.806 145 E CB -0.296 29.386 29.700 -0.030 0.000 0.750 145 E HN 0.361 nan 8.360 nan 0.000 0.458 146 F N 0.519 120.348 119.950 -0.202 0.000 2.126 146 F HA -0.235 4.292 4.527 0.000 0.000 0.299 146 F C 1.928 177.482 175.800 -0.410 0.000 1.096 146 F CA 1.373 59.178 58.000 -0.326 0.000 1.255 146 F CB -0.300 38.438 39.000 -0.436 0.000 0.997 146 F HN -0.090 nan 8.300 nan 0.000 0.479 147 F N 0.374 120.203 119.950 -0.202 0.000 2.206 147 F HA 0.001 4.528 4.527 0.000 0.000 0.298 147 F C 2.687 178.022 175.800 -0.775 0.000 1.090 147 F CA 1.470 59.302 58.000 -0.280 0.000 1.323 147 F CB -0.800 38.299 39.000 0.165 0.000 1.028 147 F HN -0.147 nan 8.300 nan 0.000 0.492 148 R N 0.336 120.163 120.500 -1.121 0.000 2.120 148 R HA -0.121 4.219 4.340 0.000 0.000 0.234 148 R C 1.729 177.569 176.300 -0.767 0.000 1.123 148 R CA 1.145 56.225 56.100 -1.701 0.000 0.975 148 R CB 0.042 29.638 30.300 -1.172 0.000 0.866 148 R HN 0.048 nan 8.270 nan 0.000 0.446 149 R N -0.104 120.084 120.500 -0.521 0.000 2.312 149 R HA 0.143 4.483 4.340 0.000 0.000 0.205 149 R C 0.552 176.662 176.300 -0.316 0.000 0.904 149 R CA 0.086 55.986 56.100 -0.334 0.000 1.052 149 R CB 0.021 30.164 30.300 -0.262 0.000 1.014 149 R HN -0.005 nan 8.270 nan 0.000 0.503 150 S N 1.318 116.771 115.700 -0.412 0.000 2.531 150 S HA 0.112 4.582 4.470 0.000 0.000 0.279 150 S C 0.881 175.403 174.600 -0.130 0.000 1.305 150 S CA -0.224 57.760 58.200 -0.359 0.000 1.058 150 S CB 0.625 63.517 63.200 -0.514 0.000 0.899 150 S HN -0.054 nan 8.310 nan 0.000 0.493 151 K N 3.374 123.716 120.400 -0.097 0.000 2.374 151 K HA 0.238 4.558 4.320 0.000 0.000 0.196 151 K C -0.132 176.447 176.600 -0.035 0.000 1.023 151 K CA -0.028 56.233 56.287 -0.044 0.000 1.103 151 K CB -0.176 32.298 32.500 -0.044 0.000 0.848 151 K HN 0.509 nan 8.250 nan 0.000 0.528 152 I N 0.872 121.418 120.570 -0.041 0.000 2.575 152 I HA -0.028 4.143 4.170 0.000 0.000 0.285 152 I C 1.599 177.639 176.117 -0.129 0.000 1.085 152 I CA 0.013 61.238 61.300 -0.124 0.000 1.403 152 I CB 1.313 39.157 38.000 -0.260 0.000 1.409 152 I HN 0.050 nan 8.210 nan 0.000 0.557 153 A N 5.519 128.255 122.820 -0.140 0.000 1.883 153 A HA -0.129 4.191 4.320 0.000 0.000 0.217 153 A C 2.152 179.698 177.584 -0.064 0.000 1.186 153 A CA 1.994 53.986 52.037 -0.074 0.000 0.624 153 A CB -0.850 18.108 19.000 -0.069 0.000 0.822 153 A HN 0.597 nan 8.150 nan 0.000 0.444 154 V N -0.751 119.047 119.914 -0.194 0.000 2.261 154 V HA -0.254 3.866 4.120 0.000 0.000 0.246 154 V C 2.386 178.552 176.094 0.120 0.000 1.047 154 V CA 2.208 64.436 62.300 -0.120 0.000 1.015 154 V CB -1.167 30.483 31.823 -0.288 0.000 0.642 154 V HN 0.538 nan 8.190 nan 0.000 0.446 155 F N 0.963 121.027 119.950 0.191 0.000 2.146 155 F HA -0.091 4.436 4.527 0.000 0.000 0.298 155 F C 2.288 178.302 175.800 0.357 0.000 1.096 155 F CA 1.235 59.432 58.000 0.328 0.000 1.275 155 F CB -1.298 37.768 39.000 0.110 0.000 1.008 155 F HN 0.309 nan 8.300 nan 0.000 0.480 156 D N 0.464 121.076 120.400 0.353 0.000 2.104 156 D HA -0.236 4.404 4.640 0.000 0.000 0.194 156 D C 2.217 178.728 176.300 0.351 0.000 0.994 156 D CA 1.622 55.812 54.000 0.318 0.000 0.830 156 D CB -0.151 40.753 40.800 0.174 0.000 0.959 156 D HN 0.212 nan 8.370 nan 0.000 0.452 157 K N -0.591 119.967 120.400 0.264 0.000 2.147 157 K HA -0.144 4.176 4.320 0.000 0.000 0.205 157 K C 2.107 178.896 176.600 0.314 0.000 1.049 157 K CA 1.078 57.504 56.287 0.232 0.000 0.936 157 K CB -0.070 32.523 32.500 0.155 0.000 0.722 157 K HN 0.253 nan 8.250 nan 0.000 0.446 158 M N -0.444 119.407 119.600 0.418 0.000 2.132 158 M HA -0.164 4.317 4.480 0.000 0.000 0.263 158 M C 2.080 178.674 176.300 0.489 0.000 1.065 158 M CA 1.469 57.076 55.300 0.512 0.000 1.122 158 M CB -0.474 32.451 32.600 0.541 0.000 1.365 158 M HN 0.395 nan 8.290 nan 0.000 0.411 159 W N 1.434 122.920 121.300 0.311 0.000 2.355 159 W HA -0.207 4.453 4.660 0.000 0.000 0.309 159 W C 1.686 178.304 176.519 0.164 0.000 1.206 159 W CA 1.830 59.320 57.345 0.242 0.000 1.284 159 W CB -0.342 29.284 29.460 0.275 0.000 1.145 159 W HN 0.169 nan 8.180 nan 0.000 0.502 160 T N 0.334 114.950 114.554 0.103 0.000 2.759 160 T HA -0.329 4.021 4.350 0.000 0.000 0.269 160 T C 1.305 175.939 174.700 -0.111 0.000 1.042 160 T CA 2.078 64.139 62.100 -0.064 0.000 1.140 160 T CB -0.881 68.032 68.868 0.075 0.000 0.864 160 T HN 0.425 nan 8.240 nan 0.000 0.455 161 Y N 1.153 121.391 120.300 -0.104 0.000 2.220 161 Y HA 0.040 4.590 4.550 0.000 0.000 0.291 161 Y C 2.245 177.967 175.900 -0.297 0.000 1.129 161 Y CA 1.083 59.082 58.100 -0.169 0.000 1.161 161 Y CB -0.381 37.997 38.460 -0.137 0.000 0.997 161 Y HN 0.097 nan 8.280 nan 0.000 0.522 162 M N 0.736 119.989 119.600 -0.580 0.000 2.132 162 M HA -0.149 4.331 4.480 0.000 0.000 0.263 162 M C 2.339 178.246 176.300 -0.655 0.000 1.065 162 M CA 2.079 56.914 55.300 -0.774 0.000 1.122 162 M CB -0.358 32.032 32.600 -0.349 0.000 1.365 162 M HN 0.328 nan 8.290 nan 0.000 0.411 163 R N 0.140 120.225 120.500 -0.692 0.000 2.237 163 R HA -0.040 4.300 4.340 0.000 0.000 0.219 163 R C 0.856 176.939 176.300 -0.361 0.000 1.080 163 R CA 1.671 57.388 56.100 -0.639 0.000 0.995 163 R CB -0.357 29.227 30.300 -1.194 0.000 0.875 163 R HN 0.330 nan 8.270 nan 0.000 0.462 164 S N -0.913 114.550 115.700 -0.394 0.000 2.780 164 S HA 0.435 4.905 4.470 0.000 0.000 0.248 164 S C 0.376 174.797 174.600 -0.299 0.000 1.036 164 S CA -0.327 57.709 58.200 -0.274 0.000 1.061 164 S CB 0.968 64.045 63.200 -0.206 0.000 1.037 164 S HN 0.410 nan 8.310 nan 0.000 0.584 165 A N 2.108 124.641 122.820 -0.478 0.000 2.445 165 A HA 0.572 4.892 4.320 0.000 0.000 0.242 165 A C 0.200 177.626 177.584 -0.263 0.000 1.075 165 A CA 0.090 51.846 52.037 -0.468 0.000 0.777 165 A CB 0.277 18.769 19.000 -0.846 0.000 1.013 165 A HN 0.311 nan 8.150 nan 0.000 0.493 166 E N 1.515 121.614 120.200 -0.167 0.000 2.263 166 E HA 0.445 4.795 4.350 0.000 0.000 0.268 166 E C -2.466 174.093 176.600 -0.070 0.000 0.884 166 E CA -1.309 55.029 56.400 -0.103 0.000 0.766 166 E CB 1.192 30.847 29.700 -0.075 0.000 1.196 166 E HN 0.633 nan 8.360 nan 0.000 0.416 167 P HA 0.116 nan 4.420 nan 0.000 0.273 167 P C -0.055 177.188 177.300 -0.094 0.000 1.250 167 P CA -0.526 62.535 63.100 -0.065 0.000 0.793 167 P CB 0.474 32.142 31.700 -0.054 0.000 1.011 168 S N -0.511 115.146 115.700 -0.072 0.000 2.558 168 S HA 0.036 4.507 4.470 0.000 0.000 0.291 168 S C 1.055 175.575 174.600 -0.133 0.000 1.306 168 S CA -0.194 57.960 58.200 -0.078 0.000 1.056 168 S CB -0.065 63.160 63.200 0.041 0.000 0.836 168 S HN 0.339 nan 8.310 nan 0.000 0.504 169 V N 2.825 122.561 119.914 -0.296 0.000 3.650 169 V HA 0.425 4.545 4.120 0.000 0.000 0.271 169 V C 0.222 176.212 176.094 -0.172 0.000 1.281 169 V CA -0.132 62.028 62.300 -0.233 0.000 1.120 169 V CB -1.088 30.523 31.823 -0.352 0.000 0.856 169 V HN 0.613 nan 8.190 nan 0.000 0.443 170 F N 1.788 121.798 119.950 0.100 0.000 2.371 170 F HA 0.687 5.214 4.527 0.000 0.000 0.329 170 F C 0.332 176.201 175.800 0.116 0.000 1.107 170 F CA -0.664 57.427 58.000 0.151 0.000 1.137 170 F CB 1.453 40.526 39.000 0.122 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N 0.329 120.454 119.914 0.352 0.000 3.001 171 V HA 0.567 4.687 4.120 0.000 0.000 0.314 171 V C 0.443 176.655 176.094 0.196 0.000 1.099 171 V CA -1.145 61.269 62.300 0.189 0.000 0.989 171 V CB 1.964 33.839 31.823 0.087 0.000 1.040 171 V HN 0.848 nan 8.190 nan 0.000 0.434 172 R N 1.027 121.602 120.500 0.126 0.000 2.200 172 R HA 0.195 4.536 4.340 0.000 0.000 0.208 172 R C 0.599 176.978 176.300 0.132 0.000 1.033 172 R CA 0.987 57.158 56.100 0.120 0.000 1.000 172 R CB -0.199 30.148 30.300 0.079 0.000 0.906 172 R HN 0.926 nan 8.270 nan 0.000 0.462 173 T N -3.858 110.769 114.554 0.122 0.000 2.883 173 T HA 0.283 4.633 4.350 0.000 0.000 0.296 173 T C 0.582 175.374 174.700 0.154 0.000 1.117 173 T CA -0.672 61.513 62.100 0.141 0.000 1.006 173 T CB 2.066 70.988 68.868 0.090 0.000 1.191 173 T HN -0.078 nan 8.240 nan 0.000 0.508 174 T N 1.188 115.867 114.554 0.208 0.000 2.746 174 T HA -0.019 4.331 4.350 0.000 0.000 0.267 174 T C 2.418 177.181 174.700 0.105 0.000 1.039 174 T CA 1.589 63.832 62.100 0.238 0.000 1.142 174 T CB -0.847 68.196 68.868 0.292 0.000 0.866 174 T HN 0.852 nan 8.240 nan 0.000 0.444 175 A N 1.524 124.398 122.820 0.089 0.000 1.892 175 A HA -0.242 4.078 4.320 0.000 0.000 0.218 175 A C 2.218 179.796 177.584 -0.010 0.000 1.188 175 A CA 2.213 54.279 52.037 0.049 0.000 0.631 175 A CB -0.736 18.294 19.000 0.049 0.000 0.822 175 A HN 0.641 nan 8.150 nan 0.000 0.447 176 E N -0.777 119.407 120.200 -0.025 0.000 2.051 176 E HA -0.108 4.242 4.350 0.000 0.000 0.192 176 E C 2.133 178.621 176.600 -0.186 0.000 0.991 176 E CA 1.070 57.426 56.400 -0.074 0.000 0.799 176 E CB -0.500 29.176 29.700 -0.040 0.000 0.748 176 E HN 0.507 nan 8.360 nan 0.000 0.449 177 G N 0.589 109.186 108.800 -0.338 0.000 2.476 177 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 177 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 177 G C 1.657 176.254 174.900 -0.505 0.000 1.164 177 G CA 1.195 45.787 45.100 -0.847 0.000 0.768 177 G HN 0.258 nan 8.290 nan 0.000 0.560 178 V N 1.425 121.187 119.914 -0.253 0.000 2.358 178 V HA -0.083 4.037 4.120 0.000 0.000 0.246 178 V C 3.309 179.400 176.094 -0.005 0.000 1.047 178 V CA 1.994 64.281 62.300 -0.022 0.000 1.035 178 V CB -0.807 31.055 31.823 0.065 0.000 0.658 178 V HN 0.488 nan 8.190 nan 0.000 0.452 179 A N -0.140 122.658 122.820 -0.036 0.000 1.969 179 A HA -0.227 4.093 4.320 0.000 0.000 0.218 179 A C 2.372 179.930 177.584 -0.043 0.000 1.169 179 A CA 1.886 53.908 52.037 -0.025 0.000 0.635 179 A CB -0.527 18.457 19.000 -0.027 0.000 0.810 179 A HN 0.491 nan 8.150 nan 0.000 0.445 180 R N -0.341 120.098 120.500 -0.102 0.000 2.073 180 R HA -0.107 4.233 4.340 0.000 0.000 0.234 180 R C 1.964 178.260 176.300 -0.006 0.000 1.134 180 R CA 1.836 57.835 56.100 -0.167 0.000 0.952 180 R CB -0.513 29.519 30.300 -0.447 0.000 0.850 180 R HN 0.280 nan 8.270 nan 0.000 0.433 181 V N 1.094 121.108 119.914 0.167 0.000 2.252 181 V HA -0.321 3.799 4.120 0.000 0.000 0.249 181 V C 2.398 178.568 176.094 0.127 0.000 1.056 181 V CA 2.295 64.744 62.300 0.249 0.000 1.022 181 V CB -0.567 31.395 31.823 0.230 0.000 0.641 181 V HN 0.410 nan 8.190 nan 0.000 0.445 182 R N 0.426 120.973 120.500 0.078 0.000 2.152 182 R HA -0.157 4.183 4.340 0.000 0.000 0.232 182 R C 2.056 178.379 176.300 0.038 0.000 1.117 182 R CA 1.559 57.691 56.100 0.053 0.000 0.981 182 R CB -0.200 30.123 30.300 0.039 0.000 0.870 182 R HN 0.705 nan 8.270 nan 0.000 0.451 183 K N -1.204 119.211 120.400 0.026 0.000 2.373 183 K HA 0.215 4.535 4.320 0.000 0.000 0.202 183 K C 0.556 177.166 176.600 0.016 0.000 1.025 183 K CA 0.184 56.479 56.287 0.012 0.000 1.115 183 K CB 0.912 33.407 32.500 -0.007 0.000 0.858 183 K HN -0.184 nan 8.250 nan 0.000 0.525 184 S N 1.511 117.235 115.700 0.041 0.000 2.572 184 S HA 0.157 4.627 4.470 0.000 0.000 0.228 184 S C -0.534 174.104 174.600 0.064 0.000 0.963 184 S CA -0.462 57.770 58.200 0.053 0.000 0.939 184 S CB -0.043 63.212 63.200 0.091 0.000 0.804 184 S HN 0.371 nan 8.310 nan 0.000 0.480 185 K N 0.746 121.178 120.400 0.054 0.000 3.077 185 K HA -0.223 4.097 4.320 0.000 0.000 0.264 185 K C 0.837 177.470 176.600 0.055 0.000 1.008 185 K CA 0.305 56.620 56.287 0.047 0.000 0.740 185 K CB -2.162 30.358 32.500 0.035 0.000 1.273 185 K HN 0.599 nan 8.250 nan 0.000 0.477 186 G N -0.267 108.576 108.800 0.071 0.000 2.179 186 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 186 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 186 G C 0.659 175.608 174.900 0.082 0.000 0.977 186 G CA 0.530 45.672 45.100 0.070 0.000 0.641 186 G HN 0.229 nan 8.290 nan 0.000 0.533 187 K N -0.781 119.681 120.400 0.103 0.000 2.404 187 K HA 0.261 4.581 4.320 0.000 0.000 0.194 187 K C -0.018 176.701 176.600 0.197 0.000 1.023 187 K CA -0.051 56.306 56.287 0.117 0.000 1.094 187 K CB 0.251 32.806 32.500 0.093 0.000 0.841 187 K HN 0.578 nan 8.250 nan 0.000 0.523 188 Y N 0.260 120.599 120.300 0.065 0.000 2.373 188 Y HA 0.485 5.035 4.550 0.000 0.000 0.336 188 Y C -1.219 174.753 175.900 0.121 0.000 0.979 188 Y CA -1.350 56.806 58.100 0.092 0.000 1.080 188 Y CB 1.431 39.930 38.460 0.065 0.000 1.190 188 Y HN -0.033 nan 8.280 nan 0.000 0.446 189 A N 5.072 127.684 122.820 -0.346 0.000 2.325 189 A HA 0.624 4.944 4.320 0.000 0.000 0.333 189 A C -2.310 175.003 177.584 -0.451 0.000 1.155 189 A CA -0.520 51.367 52.037 -0.250 0.000 0.814 189 A CB 0.694 19.622 19.000 -0.120 0.000 1.206 189 A HN 0.708 nan 8.150 nan 0.000 0.482 190 Y N 1.760 121.909 120.300 -0.251 0.000 2.350 190 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 190 Y C -1.074 174.825 175.900 -0.002 0.000 0.961 190 Y CA -1.206 56.830 58.100 -0.107 0.000 1.100 190 Y CB 1.353 39.882 38.460 0.114 0.000 1.179 190 Y HN 0.551 nan 8.280 nan 0.000 0.454 191 L N 8.149 129.140 121.223 -0.387 0.000 2.260 191 L HA 0.596 4.936 4.340 0.000 0.000 0.289 191 L C -0.626 175.928 176.870 -0.526 0.000 1.057 191 L CA -0.414 54.242 54.840 -0.305 0.000 0.811 191 L CB 0.618 42.631 42.059 -0.077 0.000 1.184 191 L HN 0.684 nan 8.230 nan 0.000 0.429 192 L N 0.044 121.059 121.223 -0.346 0.000 2.671 192 L HA 0.595 4.935 4.340 0.000 0.000 0.259 192 L C -0.984 175.824 176.870 -0.103 0.000 1.021 192 L CA -1.032 53.648 54.840 -0.266 0.000 0.871 192 L CB 1.946 43.844 42.059 -0.268 0.000 1.472 192 L HN 0.374 nan 8.230 nan 0.000 0.410 193 E N 0.743 120.916 120.200 -0.046 0.000 2.392 193 E HA 0.085 4.435 4.350 0.000 0.000 0.264 193 E C 0.843 177.466 176.600 0.039 0.000 1.024 193 E CA 0.456 56.839 56.400 -0.030 0.000 0.903 193 E CB 1.301 31.004 29.700 0.006 0.000 0.963 193 E HN 0.761 nan 8.360 nan 0.000 0.432 194 S N 1.590 117.284 115.700 -0.009 0.000 2.400 194 S HA -0.234 4.236 4.470 0.000 0.000 0.232 194 S C 1.917 176.596 174.600 0.130 0.000 1.025 194 S CA 1.686 59.906 58.200 0.033 0.000 0.993 194 S CB -0.720 62.462 63.200 -0.030 0.000 0.808 194 S HN 0.709 nan 8.310 nan 0.000 0.478 195 T N 0.914 115.564 114.554 0.159 0.000 2.684 195 T HA -0.056 4.294 4.350 0.000 0.000 0.267 195 T C 1.854 176.909 174.700 0.591 0.000 1.036 195 T CA 1.547 63.851 62.100 0.340 0.000 1.148 195 T CB -0.658 68.465 68.868 0.425 0.000 0.863 195 T HN 0.352 nan 8.240 nan 0.000 0.436 196 M N 1.458 121.333 119.600 0.459 0.000 2.132 196 M HA -0.018 4.462 4.480 0.000 0.000 0.263 196 M C 2.582 179.091 176.300 0.348 0.000 1.065 196 M CA 1.335 56.877 55.300 0.402 0.000 1.122 196 M CB -0.510 32.287 32.600 0.329 0.000 1.365 196 M HN 0.213 nan 8.290 nan 0.000 0.411 197 N N 0.632 119.494 118.700 0.270 0.000 2.069 197 N HA -0.180 4.560 4.740 0.000 0.000 0.191 197 N C 1.407 177.053 175.510 0.227 0.000 1.031 197 N CA 1.718 54.896 53.050 0.215 0.000 0.852 197 N CB -0.078 38.496 38.487 0.144 0.000 1.018 197 N HN 0.425 nan 8.380 nan 0.000 0.423 198 E N -1.199 119.168 120.200 0.279 0.000 2.110 198 E HA -0.209 4.142 4.350 0.000 0.000 0.193 198 E C 1.722 178.525 176.600 0.339 0.000 0.988 198 E CA 0.869 57.456 56.400 0.311 0.000 0.804 198 E CB -0.269 29.642 29.700 0.351 0.000 0.745 198 E HN 0.462 nan 8.360 nan 0.000 0.458 199 Y N 1.556 122.010 120.300 0.256 0.000 2.145 199 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 199 Y C 1.992 177.886 175.900 -0.009 0.000 1.145 199 Y CA 1.392 59.466 58.100 -0.044 0.000 1.148 199 Y CB -0.059 38.185 38.460 -0.360 0.000 0.981 199 Y HN -0.035 nan 8.280 nan 0.000 0.507 200 I N 0.659 121.241 120.570 0.021 0.000 2.315 200 I HA -0.264 3.906 4.170 0.000 0.000 0.248 200 I C 2.360 178.441 176.117 -0.060 0.000 1.117 200 I CA 1.715 62.986 61.300 -0.049 0.000 1.404 200 I CB -1.357 36.711 38.000 0.114 0.000 1.071 200 I HN 0.406 nan 8.210 nan 0.000 0.419 201 E N 0.649 120.861 120.200 0.020 0.000 2.273 201 E HA -0.235 4.115 4.350 0.000 0.000 0.198 201 E C 1.378 177.979 176.600 0.001 0.000 1.002 201 E CA 1.003 57.425 56.400 0.037 0.000 0.828 201 E CB 0.247 30.000 29.700 0.088 0.000 0.747 201 E HN 0.408 nan 8.360 nan 0.000 0.491 202 Q N 0.153 119.916 119.800 -0.062 0.000 2.220 202 Q HA 0.131 4.472 4.340 0.000 0.000 0.205 202 Q C -0.379 175.527 176.000 -0.155 0.000 0.865 202 Q CA 0.136 55.898 55.803 -0.068 0.000 0.960 202 Q CB 0.771 29.501 28.738 -0.013 0.000 1.097 202 Q HN 0.052 nan 8.270 nan 0.000 0.493 203 R N 0.593 120.976 120.500 -0.194 0.000 2.711 203 R HA 0.414 4.754 4.340 0.000 0.000 0.284 203 R C 0.046 176.298 176.300 -0.080 0.000 0.968 203 R CA -0.688 55.304 56.100 -0.179 0.000 0.924 203 R CB 1.346 31.486 30.300 -0.267 0.000 1.162 203 R HN -0.046 nan 8.270 nan 0.000 0.465 204 K N 2.099 122.469 120.400 -0.049 0.000 2.469 204 K HA 0.049 4.369 4.320 0.000 0.000 0.274 204 K C -1.501 175.092 176.600 -0.012 0.000 0.983 204 K CA -0.926 55.349 56.287 -0.019 0.000 0.974 204 K CB 0.293 32.788 32.500 -0.009 0.000 0.913 204 K HN 0.245 nan 8.250 nan 0.000 0.493 205 P HA 0.133 nan 4.420 nan 0.000 0.255 205 P C -0.805 176.498 177.300 0.006 0.000 1.357 205 P CA -0.141 62.962 63.100 0.005 0.000 0.839 205 P CB -0.157 31.550 31.700 0.012 0.000 1.356 206 c N 0.896 119.496 118.600 0.000 0.000 4.167 206 c HA -0.115 4.455 4.570 0.000 0.000 0.302 206 c C 1.119 175.219 174.090 0.017 0.000 1.384 206 c CA 1.010 57.342 56.329 0.005 0.000 2.041 206 c CB -2.806 39.707 42.510 0.005 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.736 119.677 120.400 0.023 0.000 2.469 207 D HA 0.150 4.790 4.640 0.000 0.000 0.213 207 D C 0.572 176.896 176.300 0.041 0.000 1.135 207 D CA 0.794 54.812 54.000 0.030 0.000 0.834 207 D CB 0.038 40.856 40.800 0.029 0.000 1.009 207 D HN 0.680 nan 8.370 nan 0.000 0.507 208 T N -2.760 111.821 114.554 0.045 0.000 2.940 208 T HA 0.723 5.073 4.350 0.000 0.000 0.288 208 T C -0.303 174.431 174.700 0.057 0.000 1.045 208 T CA -0.950 61.186 62.100 0.060 0.000 1.018 208 T CB 2.503 71.419 68.868 0.080 0.000 1.151 208 T HN 0.065 nan 8.240 nan 0.000 0.529 209 M N 1.132 120.770 119.600 0.064 0.000 2.365 209 M HA 0.421 4.901 4.480 0.000 0.000 0.287 209 M C -1.506 174.830 176.300 0.061 0.000 1.154 209 M CA -0.709 54.626 55.300 0.057 0.000 0.941 209 M CB 2.322 34.948 32.600 0.044 0.000 1.704 209 M HN 0.873 nan 8.290 nan 0.000 0.479 210 K N 4.077 124.515 120.400 0.063 0.000 2.297 210 K HA 0.567 4.887 4.320 0.000 0.000 0.286 210 K C -1.264 175.358 176.600 0.036 0.000 1.053 210 K CA -0.513 55.807 56.287 0.055 0.000 0.940 210 K CB 0.700 33.240 32.500 0.067 0.000 1.019 210 K HN 0.531 nan 8.250 nan 0.000 0.475 211 V N 0.890 120.818 119.914 0.023 0.000 2.680 211 V HA 0.897 5.017 4.120 0.000 0.000 0.309 211 V C 0.133 176.230 176.094 0.006 0.000 1.052 211 V CA 0.090 62.398 62.300 0.013 0.000 0.908 211 V CB 0.732 32.559 31.823 0.007 0.000 1.001 211 V HN 1.091 nan 8.190 nan 0.000 0.431 212 G N 2.209 111.013 108.800 0.005 0.000 2.795 212 G HA2 0.360 4.320 3.960 0.000 0.000 0.664 212 G HA3 0.360 4.320 3.960 0.000 0.000 0.664 212 G C 0.156 175.057 174.900 0.002 0.000 1.381 212 G CA -0.108 44.995 45.100 0.005 0.000 0.853 212 G HN 2.013 nan 8.290 nan 0.000 0.545 213 G N -0.364 108.438 108.800 0.002 0.000 2.588 213 G HA2 0.509 4.469 3.960 0.000 0.000 0.281 213 G HA3 0.509 4.469 3.960 0.000 0.000 0.281 213 G C 0.208 175.095 174.900 -0.021 0.000 1.236 213 G CA -0.122 44.973 45.100 -0.008 0.000 0.969 213 G HN 0.863 nan 8.290 nan 0.000 0.504 214 N N -0.829 117.844 118.700 -0.046 0.000 2.508 214 N HA 0.110 4.850 4.740 0.000 0.000 0.264 214 N C 0.982 176.437 175.510 -0.091 0.000 1.216 214 N CA -0.576 52.420 53.050 -0.090 0.000 0.943 214 N CB 1.510 39.926 38.487 -0.120 0.000 1.113 214 N HN 0.121 nan 8.380 nan 0.000 0.447 215 L N 0.520 121.638 121.223 -0.176 0.000 2.418 215 L HA 0.098 4.438 4.340 0.000 0.000 0.218 215 L C 0.521 177.236 176.870 -0.257 0.000 1.125 215 L CA 1.060 55.784 54.840 -0.194 0.000 0.835 215 L CB -0.694 41.091 42.059 -0.457 0.000 0.953 215 L HN 0.678 nan 8.230 nan 0.000 0.454 216 D N -3.836 116.361 120.400 -0.337 0.000 2.692 216 D HA 0.356 4.996 4.640 0.000 0.000 0.303 216 D C -0.906 175.251 176.300 -0.238 0.000 1.278 216 D CA -0.639 53.190 54.000 -0.285 0.000 0.852 216 D CB 1.104 41.619 40.800 -0.475 0.000 1.375 216 D HN -0.267 nan 8.370 nan 0.000 0.453 217 S N -0.856 114.727 115.700 -0.195 0.000 2.594 217 S HA 0.723 5.194 4.470 0.000 0.000 0.296 217 S C -0.580 173.898 174.600 -0.204 0.000 1.124 217 S CA -0.872 57.215 58.200 -0.188 0.000 1.011 217 S CB 1.431 64.550 63.200 -0.136 0.000 1.016 217 S HN 0.680 nan 8.310 nan 0.000 0.485 218 K N 0.932 121.181 120.400 -0.252 0.000 2.412 218 K HA 0.807 5.127 4.320 0.000 0.000 0.267 218 K C -0.607 175.782 176.600 -0.352 0.000 0.923 218 K CA -1.229 54.894 56.287 -0.272 0.000 0.747 218 K CB 0.673 33.009 32.500 -0.273 0.000 1.450 218 K HN 0.666 nan 8.250 nan 0.000 0.346 219 G N -0.364 108.200 108.800 -0.393 0.000 2.684 219 G HA2 0.578 4.539 3.960 0.000 0.000 0.290 219 G HA3 0.578 4.539 3.960 0.000 0.000 0.290 219 G C -2.038 172.558 174.900 -0.507 0.000 1.425 219 G CA -0.637 44.166 45.100 -0.494 0.000 0.822 219 G HN 0.280 nan 8.290 nan 0.000 0.482 220 Y N -0.356 119.631 120.300 -0.521 0.000 2.334 220 Y HA 0.699 5.249 4.550 0.000 0.000 0.328 220 Y C 0.905 176.471 175.900 -0.555 0.000 1.130 220 Y CA -0.805 56.946 58.100 -0.582 0.000 1.163 220 Y CB 2.077 40.007 38.460 -0.884 0.000 1.207 220 Y HN 0.720 nan 8.280 nan 0.000 0.471 221 G N 1.960 110.822 108.800 0.103 0.000 2.574 221 G HA2 0.635 4.595 3.960 0.000 0.000 0.299 221 G HA3 0.635 4.595 3.960 0.000 0.000 0.299 221 G C -1.307 173.986 174.900 0.656 0.000 1.298 221 G CA -0.983 44.356 45.100 0.398 0.000 0.952 221 G HN 0.564 nan 8.290 nan 0.000 0.477 222 I N 1.302 122.191 120.570 0.531 0.000 2.416 222 I HA 0.416 4.586 4.170 0.000 0.000 0.288 222 I C 0.790 177.001 176.117 0.157 0.000 1.051 222 I CA -0.184 61.284 61.300 0.280 0.000 1.375 222 I CB 1.419 39.496 38.000 0.128 0.000 1.407 222 I HN 0.497 nan 8.210 nan 0.000 0.516 223 A N 5.020 127.838 122.820 -0.003 0.000 2.324 223 A HA 0.844 5.164 4.320 0.000 0.000 0.330 223 A C -0.103 177.342 177.584 -0.232 0.000 1.165 223 A CA -0.411 51.456 52.037 -0.285 0.000 0.813 223 A CB 1.168 19.832 19.000 -0.559 0.000 1.197 223 A HN 0.727 nan 8.150 nan 0.000 0.484 224 T N -0.464 113.928 114.554 -0.269 0.000 2.906 224 T HA 0.747 5.098 4.350 0.000 0.000 0.295 224 T C -3.185 171.372 174.700 -0.239 0.000 1.075 224 T CA -2.170 59.805 62.100 -0.209 0.000 1.005 224 T CB 1.463 70.243 68.868 -0.146 0.000 1.136 224 T HN 0.301 nan 8.240 nan 0.000 0.498 225 P HA 0.133 nan 4.420 nan 0.000 0.267 225 P C -0.180 177.018 177.300 -0.169 0.000 1.200 225 P CA -0.357 62.625 63.100 -0.196 0.000 0.772 225 P CB 0.340 31.948 31.700 -0.154 0.000 0.855 226 K N 2.310 122.607 120.400 -0.172 0.000 2.504 226 K HA 0.027 4.347 4.320 0.000 0.000 0.278 226 K C 1.573 178.116 176.600 -0.094 0.000 1.025 226 K CA 1.570 57.779 56.287 -0.129 0.000 1.093 226 K CB -0.844 31.584 32.500 -0.119 0.000 0.873 226 K HN 0.873 nan 8.250 nan 0.000 0.483 227 G N 2.073 110.828 108.800 -0.075 0.000 2.189 227 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 227 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 227 G C 0.307 175.174 174.900 -0.056 0.000 0.975 227 G CA 0.810 45.877 45.100 -0.055 0.000 0.644 227 G HN 0.695 nan 8.290 nan 0.000 0.537 228 S N -0.137 115.520 115.700 -0.073 0.000 2.558 228 S HA 0.569 5.039 4.470 0.000 0.000 0.288 228 S C 1.934 176.501 174.600 -0.055 0.000 1.318 228 S CA 0.894 59.051 58.200 -0.072 0.000 1.056 228 S CB 0.927 64.070 63.200 -0.096 0.000 0.853 228 S HN 1.594 nan 8.310 nan 0.000 0.505 229 S N 4.028 119.700 115.700 -0.047 0.000 2.428 229 S HA 0.069 4.539 4.470 0.000 0.000 0.230 229 S C 1.791 176.376 174.600 -0.025 0.000 1.014 229 S CA 0.846 59.028 58.200 -0.030 0.000 0.957 229 S CB -0.566 62.620 63.200 -0.022 0.000 0.784 229 S HN 0.782 nan 8.310 nan 0.000 0.499 230 L N 0.902 122.096 121.223 -0.049 0.000 2.127 230 L HA -0.122 4.218 4.340 0.000 0.000 0.211 230 L C 2.812 179.673 176.870 -0.016 0.000 1.089 230 L CA 0.935 55.747 54.840 -0.046 0.000 0.757 230 L CB -0.776 41.209 42.059 -0.123 0.000 0.899 230 L HN 0.521 nan 8.230 nan 0.000 0.434 231 G N 0.093 108.875 108.800 -0.030 0.000 2.476 231 G HA2 -0.397 3.564 3.960 0.000 0.000 0.218 231 G HA3 -0.397 3.564 3.960 0.000 0.000 0.218 231 G C 1.328 176.235 174.900 0.011 0.000 1.164 231 G CA 1.218 46.308 45.100 -0.016 0.000 0.768 231 G HN 0.403 nan 8.290 nan 0.000 0.560 232 N N 1.400 120.107 118.700 0.011 0.000 2.043 232 N HA -0.044 4.697 4.740 0.000 0.000 0.193 232 N C 2.428 177.959 175.510 0.034 0.000 1.037 232 N CA 2.156 55.218 53.050 0.021 0.000 0.851 232 N CB -0.646 37.851 38.487 0.016 0.000 1.027 232 N HN 0.259 nan 8.380 nan 0.000 0.422 233 A N 0.200 123.047 122.820 0.044 0.000 1.877 233 A HA -0.082 4.238 4.320 0.000 0.000 0.216 233 A C 2.554 180.180 177.584 0.071 0.000 1.186 233 A CA 1.842 53.917 52.037 0.064 0.000 0.620 233 A CB -1.083 17.971 19.000 0.090 0.000 0.822 233 A HN 0.197 nan 8.150 nan 0.000 0.443 234 V N 0.951 120.912 119.914 0.078 0.000 2.282 234 V HA -0.310 3.810 4.120 0.000 0.000 0.249 234 V C 2.500 178.627 176.094 0.055 0.000 1.057 234 V CA 2.503 64.849 62.300 0.076 0.000 1.032 234 V CB -1.117 30.745 31.823 0.066 0.000 0.645 234 V HN 0.779 nan 8.190 nan 0.000 0.447 235 N N 0.193 118.925 118.700 0.052 0.000 2.084 235 N HA -0.150 4.590 4.740 0.000 0.000 0.190 235 N C 1.658 177.192 175.510 0.040 0.000 1.030 235 N CA 1.723 54.806 53.050 0.055 0.000 0.849 235 N CB -0.327 38.191 38.487 0.051 0.000 1.012 235 N HN 0.461 nan 8.380 nan 0.000 0.423 236 L N -0.357 120.885 121.223 0.032 0.000 2.083 236 L HA -0.072 4.269 4.340 0.000 0.000 0.209 236 L C 2.430 179.299 176.870 -0.000 0.000 1.083 236 L CA 1.146 55.998 54.840 0.021 0.000 0.752 236 L CB -0.709 41.367 42.059 0.027 0.000 0.899 236 L HN 0.233 nan 8.230 nan 0.000 0.433 237 A N -0.126 122.692 122.820 -0.004 0.000 1.902 237 A HA -0.138 4.182 4.320 0.000 0.000 0.217 237 A C 2.344 179.869 177.584 -0.098 0.000 1.181 237 A CA 1.704 53.699 52.037 -0.070 0.000 0.623 237 A CB -0.747 18.231 19.000 -0.036 0.000 0.818 237 A HN 0.194 nan 8.150 nan 0.000 0.443 238 V N 0.156 120.055 119.914 -0.025 0.000 2.358 238 V HA -0.245 3.875 4.120 0.000 0.000 0.246 238 V C 2.557 178.657 176.094 0.011 0.000 1.047 238 V CA 1.903 64.208 62.300 0.009 0.000 1.035 238 V CB -0.777 31.099 31.823 0.088 0.000 0.658 238 V HN 0.568 nan 8.190 nan 0.000 0.452 239 L N -0.013 121.216 121.223 0.011 0.000 2.046 239 L HA -0.216 4.124 4.340 0.000 0.000 0.208 239 L C 2.564 179.425 176.870 -0.015 0.000 1.077 239 L CA 2.026 56.872 54.840 0.009 0.000 0.747 239 L CB -0.673 41.393 42.059 0.013 0.000 0.896 239 L HN 0.315 nan 8.230 nan 0.000 0.432 240 K N 0.896 121.268 120.400 -0.046 0.000 2.032 240 K HA -0.174 4.146 4.320 0.000 0.000 0.209 240 K C 2.028 178.571 176.600 -0.094 0.000 1.048 240 K CA 1.509 57.753 56.287 -0.072 0.000 0.927 240 K CB -0.249 32.181 32.500 -0.117 0.000 0.712 240 K HN 0.176 nan 8.250 nan 0.000 0.441 241 L N 0.373 121.515 121.223 -0.135 0.000 2.093 241 L HA -0.147 4.193 4.340 0.000 0.000 0.208 241 L C 2.639 179.495 176.870 -0.024 0.000 1.085 241 L CA 1.365 56.140 54.840 -0.109 0.000 0.755 241 L CB -0.654 41.330 42.059 -0.124 0.000 0.904 241 L HN 0.360 nan 8.230 nan 0.000 0.435 242 S N 0.111 115.814 115.700 0.005 0.000 2.351 242 S HA -0.240 4.230 4.470 0.000 0.000 0.220 242 S C 1.844 176.457 174.600 0.021 0.000 1.035 242 S CA 1.769 59.989 58.200 0.035 0.000 1.031 242 S CB -0.099 63.127 63.200 0.043 0.000 0.928 242 S HN 0.437 nan 8.310 nan 0.000 0.433 243 E N 0.043 120.248 120.200 0.008 0.000 2.106 243 E HA -0.116 4.234 4.350 0.000 0.000 0.192 243 E C 2.627 179.232 176.600 0.009 0.000 0.984 243 E CA 1.262 57.666 56.400 0.008 0.000 0.806 243 E CB -0.372 29.331 29.700 0.005 0.000 0.750 243 E HN 0.765 nan 8.360 nan 0.000 0.458 244 Q N 0.201 120.003 119.800 0.004 0.000 2.488 244 Q HA 0.099 4.439 4.340 0.000 0.000 0.211 244 Q C 1.733 177.744 176.000 0.018 0.000 0.967 244 Q CA 1.192 57.002 55.803 0.011 0.000 0.926 244 Q CB -0.361 28.382 28.738 0.008 0.000 0.992 244 Q HN 0.479 nan 8.270 nan 0.000 0.506 245 G N -0.899 107.914 108.800 0.022 0.000 2.175 245 G HA2 -0.257 3.704 3.960 0.000 0.000 0.244 245 G HA3 -0.257 3.704 3.960 0.000 0.000 0.244 245 G C 1.029 175.954 174.900 0.042 0.000 0.982 245 G CA 0.740 45.860 45.100 0.033 0.000 0.641 245 G HN 0.997 nan 8.290 nan 0.000 0.527 246 L N 0.824 122.065 121.223 0.030 0.000 2.079 246 L HA 0.131 4.471 4.340 0.000 0.000 0.210 246 L C 2.721 179.619 176.870 0.048 0.000 1.081 246 L CA 2.594 57.451 54.840 0.028 0.000 0.752 246 L CB -0.306 41.752 42.059 -0.001 0.000 0.896 246 L HN 0.431 nan 8.230 nan 0.000 0.433 247 L N -0.815 120.451 121.223 0.072 0.000 2.046 247 L HA -0.204 4.137 4.340 0.000 0.000 0.208 247 L C 2.238 179.225 176.870 0.195 0.000 1.077 247 L CA 1.361 56.292 54.840 0.152 0.000 0.747 247 L CB -0.949 41.228 42.059 0.197 0.000 0.896 247 L HN 0.320 nan 8.230 nan 0.000 0.432 248 D N 0.118 120.599 120.400 0.134 0.000 2.144 248 D HA -0.175 4.465 4.640 0.000 0.000 0.200 248 D C 2.096 178.485 176.300 0.148 0.000 0.978 248 D CA 1.048 55.125 54.000 0.129 0.000 0.833 248 D CB 0.045 40.895 40.800 0.083 0.000 0.961 248 D HN 0.227 nan 8.370 nan 0.000 0.470 249 K N 0.284 120.756 120.400 0.119 0.000 2.009 249 K HA -0.170 4.150 4.320 0.000 0.000 0.210 249 K C 2.080 178.775 176.600 0.158 0.000 1.049 249 K CA 0.804 57.157 56.287 0.111 0.000 0.929 249 K CB -0.126 32.417 32.500 0.072 0.000 0.714 249 K HN -0.071 nan 8.250 nan 0.000 0.440 250 L N 1.514 122.843 121.223 0.177 0.000 2.012 250 L HA -0.184 4.156 4.340 0.000 0.000 0.210 250 L C 2.306 179.520 176.870 0.573 0.000 1.073 250 L CA 1.822 56.825 54.840 0.273 0.000 0.748 250 L CB -0.737 41.294 42.059 -0.048 0.000 0.891 250 L HN 0.176 nan 8.230 nan 0.000 0.431 251 K N -0.722 120.012 120.400 0.557 0.000 2.057 251 K HA -0.155 4.165 4.320 0.000 0.000 0.207 251 K C 1.948 178.820 176.600 0.453 0.000 1.049 251 K CA 1.276 57.863 56.287 0.499 0.000 0.931 251 K CB -0.030 32.537 32.500 0.112 0.000 0.714 251 K HN 0.263 nan 8.250 nan 0.000 0.440 252 N N 0.995 119.898 118.700 0.339 0.000 2.104 252 N HA -0.200 4.540 4.740 0.000 0.000 0.190 252 N C 1.520 177.180 175.510 0.249 0.000 1.024 252 N CA 1.246 54.493 53.050 0.328 0.000 0.853 252 N CB -0.165 38.456 38.487 0.223 0.000 1.008 252 N HN 0.300 nan 8.380 nan 0.000 0.424 253 K N -0.499 119.997 120.400 0.159 0.000 2.057 253 K HA -0.127 4.194 4.320 0.000 0.000 0.207 253 K C 1.463 177.954 176.600 -0.181 0.000 1.049 253 K CA 1.166 57.399 56.287 -0.090 0.000 0.931 253 K CB -0.090 32.253 32.500 -0.261 0.000 0.714 253 K HN 0.207 nan 8.250 nan 0.000 0.440 254 W N -1.125 120.322 121.300 0.244 0.000 2.872 254 W HA 0.124 4.784 4.660 0.000 0.000 0.266 254 W C 1.882 178.401 176.519 0.001 0.000 1.276 254 W CA -0.682 56.726 57.345 0.106 0.000 1.471 254 W CB 0.131 29.629 29.460 0.063 0.000 1.071 254 W HN 0.131 nan 8.180 nan 0.000 0.619 255 W N -1.728 119.599 121.300 0.046 0.000 2.726 255 W HA -0.044 4.616 4.660 0.000 0.000 0.285 255 W C 1.597 177.931 176.519 -0.307 0.000 1.110 255 W CA 0.947 58.138 57.345 -0.257 0.000 1.579 255 W CB -0.834 28.095 29.460 -0.886 0.000 1.118 255 W HN -0.134 nan 8.180 nan 0.000 0.556 256 Y N 0.465 120.985 120.300 0.366 0.000 2.396 256 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 256 Y C 2.053 178.020 175.900 0.112 0.000 1.128 256 Y CA 0.416 58.639 58.100 0.205 0.000 1.194 256 Y CB -1.168 37.397 38.460 0.174 0.000 1.124 256 Y HN -0.205 nan 8.280 nan 0.000 0.543 257 D N 0.604 121.130 120.400 0.210 0.000 2.228 257 D HA -0.155 4.485 4.640 0.000 0.000 0.203 257 D C 1.470 177.798 176.300 0.048 0.000 0.988 257 D CA 1.388 55.442 54.000 0.090 0.000 0.864 257 D CB -0.134 40.675 40.800 0.015 0.000 0.928 257 D HN 0.307 nan 8.370 nan 0.000 0.469 258 K N 0.230 120.660 120.400 0.051 0.000 2.426 258 K HA 0.135 4.455 4.320 0.000 0.000 0.193 258 K C 1.036 177.654 176.600 0.029 0.000 1.028 258 K CA -0.116 56.188 56.287 0.027 0.000 1.047 258 K CB 0.430 32.958 32.500 0.047 0.000 0.821 258 K HN 0.016 nan 8.250 nan 0.000 0.513 259 G N 1.419 110.258 108.800 0.064 0.000 2.368 259 G HA2 -0.153 3.807 3.960 0.000 0.000 0.233 259 G HA3 -0.153 3.807 3.960 0.000 0.000 0.233 259 G C 0.087 174.998 174.900 0.019 0.000 1.267 259 G CA 0.026 45.157 45.100 0.051 0.000 0.873 259 G HN 0.310 nan 8.290 nan 0.000 0.539 260 E N 0.297 120.492 120.200 -0.008 0.000 2.453 260 E HA 0.076 4.426 4.350 0.000 0.000 0.211 260 E C 0.720 177.321 176.600 0.000 0.000 0.897 260 E CA -0.246 56.149 56.400 -0.008 0.000 1.063 260 E CB 0.611 30.294 29.700 -0.028 0.000 1.080 260 E HN 0.481 nan 8.360 nan 0.000 0.512 261 c N 0.000 118.603 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.336 56.329 0.011 0.000 1.963 261 c CB 0.000 42.516 42.510 0.010 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568