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 1jsy_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRVFKKASPN GKLTVYLGKR DFVDHIDLVE PVDGVVLVDP EYLKERRVYV DATA SEQUENCE TLTCAFRYGR EDLDVLGLTF RKDLFVANVQ SFPPAPEDKK PLTRLQERLI DATA SEQUENCE KKLGEHAYPF TFEIPPNLPC SVTLQPGPED TGKACGVDYE VKAFCAENLE DATA SEQUENCE EKIHKRNSVR LVIRKVQYAP ERPGPQPTAE TTRQFLMSDK PLHLEASLDK DATA SEQUENCE EIYYHGEPIS VNVHVTNNTN KTVKKIKISV RQYADICLFN TAQYKCPVAM DATA SEQUENCE EEADDTVAPS STFCKVYTLT PFLANNREKR GLALDGKLKH EDTNLASSTL DATA SEQUENCE LREGANREIL GIIVSYKVKV KLVVSXXXXX XXXXSSDVAV ELPFTLMHPK DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXDDD IVFEDFARQR LKGM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.670 174.700 -0.050 0.000 1.109 6 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 6 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 7 R N 0.152 120.612 120.500 -0.067 0.000 2.599 7 R HA 0.967 5.318 4.340 0.017 0.000 0.295 7 R C -0.629 175.561 176.300 -0.184 0.000 0.963 7 R CA -0.500 55.512 56.100 -0.147 0.000 0.883 7 R CB 0.978 31.150 30.300 -0.214 0.000 1.171 7 R HN 1.600 nan 8.270 nan 0.000 0.450 8 V N -0.252 119.563 119.914 -0.165 0.000 2.789 8 V HA 0.920 5.051 4.120 0.017 0.000 0.311 8 V C -0.855 175.156 176.094 -0.138 0.000 1.073 8 V CA -1.349 60.916 62.300 -0.058 0.000 0.921 8 V CB 1.716 33.679 31.823 0.234 0.000 1.009 8 V HN 0.686 nan 8.190 nan 0.000 0.426 9 F N 3.200 123.265 119.950 0.192 0.000 2.399 9 F HA 0.911 5.448 4.527 0.016 0.000 0.328 9 F C 0.369 176.210 175.800 0.068 0.000 1.084 9 F CA -0.396 57.712 58.000 0.179 0.000 1.053 9 F CB 1.671 40.842 39.000 0.284 0.000 1.209 9 F HN 0.798 nan 8.300 nan 0.000 0.502 10 K N 0.236 120.715 120.400 0.132 0.000 2.556 10 K HA 0.723 5.054 4.320 0.017 0.000 0.274 10 K C -1.769 174.755 176.600 -0.126 0.000 0.966 10 K CA -1.183 54.947 56.287 -0.262 0.000 0.865 10 K CB 2.361 34.277 32.500 -0.973 0.000 1.444 10 K HN 0.573 nan 8.250 nan 0.000 0.433 11 K N 0.407 120.679 120.400 -0.214 0.000 2.546 11 K HA 0.776 5.106 4.320 0.017 0.000 0.264 11 K C -1.712 174.817 176.600 -0.118 0.000 0.937 11 K CA -0.790 55.439 56.287 -0.098 0.000 0.833 11 K CB 2.232 34.707 32.500 -0.042 0.000 1.378 11 K HN 0.855 nan 8.250 nan 0.000 0.432 12 A N 1.268 124.050 122.820 -0.064 0.000 2.354 12 A HA 0.639 4.969 4.320 0.017 0.000 0.321 12 A C -0.617 176.954 177.584 -0.021 0.000 1.125 12 A CA -0.652 51.359 52.037 -0.044 0.000 0.799 12 A CB 1.182 20.161 19.000 -0.035 0.000 1.293 12 A HN 0.791 nan 8.150 nan 0.000 0.452 13 S N 0.946 116.635 115.700 -0.018 0.000 2.593 13 S HA 0.335 4.816 4.470 0.017 0.000 0.269 13 S C -1.975 172.618 174.600 -0.012 0.000 1.334 13 S CA -0.678 57.518 58.200 -0.007 0.000 1.015 13 S CB 0.426 63.624 63.200 -0.005 0.000 0.912 13 S HN 0.409 nan 8.310 nan 0.000 0.541 14 P HA -0.184 nan 4.420 nan 0.000 0.219 14 P C 0.627 177.922 177.300 -0.008 0.000 1.153 14 P CA 1.488 64.591 63.100 0.005 0.000 0.865 14 P CB -0.197 31.513 31.700 0.018 0.000 0.788 15 N N -1.846 116.837 118.700 -0.028 0.000 2.453 15 N HA 0.095 4.845 4.740 0.017 0.000 0.270 15 N C 0.951 176.394 175.510 -0.111 0.000 1.195 15 N CA 0.357 53.372 53.050 -0.057 0.000 0.902 15 N CB -0.693 37.760 38.487 -0.057 0.000 1.186 15 N HN 0.041 nan 8.380 nan 0.000 0.510 16 G N 1.633 110.389 108.800 -0.073 0.000 2.397 16 G HA2 -0.351 3.619 3.960 0.017 0.000 0.312 16 G HA3 -0.351 3.619 3.960 0.017 0.000 0.312 16 G C 1.166 175.994 174.900 -0.120 0.000 0.970 16 G CA 0.760 45.819 45.100 -0.069 0.000 0.770 16 G HN 0.366 nan 8.290 nan 0.000 0.513 17 K N -1.573 118.686 120.400 -0.235 0.000 2.305 17 K HA 0.225 4.555 4.320 0.017 0.000 0.199 17 K C 0.772 177.256 176.600 -0.194 0.000 1.047 17 K CA 0.295 56.366 56.287 -0.360 0.000 0.976 17 K CB 0.150 32.085 32.500 -0.943 0.000 0.765 17 K HN 0.458 nan 8.250 nan 0.000 0.474 18 L N 0.100 121.259 121.223 -0.107 0.000 2.381 18 L HA 0.383 4.733 4.340 0.017 0.000 0.268 18 L C -1.251 175.633 176.870 0.023 0.000 0.997 18 L CA -0.070 54.761 54.840 -0.015 0.000 0.818 18 L CB 2.407 44.469 42.059 0.005 0.000 1.310 18 L HN -0.152 nan 8.230 nan 0.000 0.416 19 T N 3.468 118.076 114.554 0.090 0.000 3.143 19 T HA 0.489 4.849 4.350 0.017 0.000 0.312 19 T C -0.945 173.841 174.700 0.143 0.000 0.986 19 T CA -0.428 61.715 62.100 0.072 0.000 1.024 19 T CB 1.413 70.337 68.868 0.093 0.000 1.030 19 T HN 0.328 nan 8.240 nan 0.000 0.448 20 V N 3.573 123.495 119.914 0.014 0.000 2.607 20 V HA 0.470 4.601 4.120 0.017 0.000 0.289 20 V C -0.956 175.062 176.094 -0.125 0.000 1.053 20 V CA -0.563 61.806 62.300 0.114 0.000 0.996 20 V CB 0.462 32.339 31.823 0.090 0.000 0.995 20 V HN 0.785 nan 8.190 nan 0.000 0.476 21 Y N 4.372 124.718 120.300 0.078 0.000 2.338 21 Y HA 0.721 5.280 4.550 0.016 0.000 0.333 21 Y C -0.224 175.745 175.900 0.116 0.000 0.968 21 Y CA -0.564 57.555 58.100 0.031 0.000 1.123 21 Y CB 1.646 40.063 38.460 -0.072 0.000 1.165 21 Y HN 0.423 nan 8.280 nan 0.000 0.452 22 L N 1.325 122.728 121.223 0.299 0.000 2.388 22 L HA 0.602 4.952 4.340 0.017 0.000 0.264 22 L C 0.957 178.093 176.870 0.444 0.000 0.998 22 L CA -0.683 54.381 54.840 0.373 0.000 0.817 22 L CB 2.515 44.837 42.059 0.439 0.000 1.338 22 L HN 0.858 nan 8.230 nan 0.000 0.414 23 G N 1.351 110.362 108.800 0.352 0.000 3.042 23 G HA2 0.211 4.181 3.960 0.017 0.000 0.212 23 G HA3 0.211 4.181 3.960 0.017 0.000 0.212 23 G C 0.238 175.339 174.900 0.336 0.000 1.166 23 G CA 0.215 45.494 45.100 0.298 0.000 0.767 23 G HN 0.519 nan 8.290 nan 0.000 0.546 24 K N -1.234 119.326 120.400 0.266 0.000 2.579 24 K HA 0.433 4.763 4.320 0.017 0.000 0.284 24 K C -0.197 176.312 176.600 -0.151 0.000 0.990 24 K CA -0.914 55.338 56.287 -0.059 0.000 0.880 24 K CB 1.438 33.612 32.500 -0.543 0.000 1.488 24 K HN 0.037 nan 8.250 nan 0.000 0.425 25 R N -0.251 120.036 120.500 -0.356 0.000 2.531 25 R HA 0.281 4.631 4.340 0.017 0.000 0.316 25 R C -0.910 175.344 176.300 -0.077 0.000 0.955 25 R CA -0.421 55.601 56.100 -0.130 0.000 1.120 25 R CB 0.433 30.320 30.300 -0.689 0.000 1.361 25 R HN 0.333 nan 8.270 nan 0.000 0.534 26 D N 1.111 121.349 120.400 -0.270 0.000 2.476 26 D HA 0.281 4.931 4.640 0.017 0.000 0.251 26 D C -1.404 174.691 176.300 -0.341 0.000 1.291 26 D CA -0.349 53.542 54.000 -0.182 0.000 0.939 26 D CB 0.976 41.663 40.800 -0.188 0.000 1.221 26 D HN -0.070 nan 8.370 nan 0.000 0.567 27 F N 1.057 120.942 119.950 -0.108 0.000 2.405 27 F HA 0.297 4.835 4.527 0.018 0.000 0.355 27 F C 0.645 176.352 175.800 -0.156 0.000 1.121 27 F CA -0.974 56.964 58.000 -0.104 0.000 1.112 27 F CB 1.143 40.090 39.000 -0.089 0.000 1.126 27 F HN -0.009 nan 8.300 nan 0.000 0.481 28 V N 3.997 123.870 119.914 -0.070 0.000 2.439 28 V HA 0.063 4.193 4.120 0.017 0.000 0.271 28 V C 0.117 176.065 176.094 -0.243 0.000 1.040 28 V CA -0.407 61.816 62.300 -0.128 0.000 1.002 28 V CB 0.517 32.272 31.823 -0.113 0.000 1.000 28 V HN 0.683 nan 8.190 nan 0.000 0.477 29 D N 4.943 125.228 120.400 -0.191 0.000 2.168 29 D HA 0.248 4.898 4.640 0.017 0.000 0.246 29 D C -0.087 176.085 176.300 -0.214 0.000 1.050 29 D CA -0.358 53.505 54.000 -0.229 0.000 0.857 29 D CB 1.336 42.085 40.800 -0.085 0.000 1.169 29 D HN 0.541 nan 8.370 nan 0.000 0.453 30 H N 2.643 121.780 119.070 0.112 0.000 3.589 30 H HA 0.261 4.827 4.556 0.017 0.000 0.123 30 H C 0.685 176.083 175.328 0.118 0.000 1.577 30 H CA -0.203 55.938 56.048 0.156 0.000 1.565 30 H CB 0.175 30.013 29.762 0.126 0.000 0.742 30 H HN 0.331 nan 8.280 nan 0.000 0.706 31 I N -0.859 119.872 120.570 0.269 0.000 4.228 31 I HA -0.003 4.177 4.170 0.017 0.000 0.298 31 I C 1.744 177.940 176.117 0.131 0.000 1.206 31 I CA 0.310 61.702 61.300 0.153 0.000 1.322 31 I CB -0.088 37.988 38.000 0.126 0.000 1.411 31 I HN 0.289 nan 8.210 nan 0.000 0.454 32 D N 0.577 121.069 120.400 0.154 0.000 2.077 32 D HA 0.034 4.684 4.640 0.017 0.000 0.197 32 D C 0.646 177.022 176.300 0.126 0.000 0.983 32 D CA 1.549 55.618 54.000 0.115 0.000 0.841 32 D CB 0.354 41.209 40.800 0.091 0.000 0.992 32 D HN -0.001 nan 8.370 nan 0.000 0.450 33 L N -0.638 120.705 121.223 0.200 0.000 2.283 33 L HA 0.537 4.887 4.340 0.017 0.000 0.259 33 L C -1.124 175.814 176.870 0.113 0.000 1.027 33 L CA -1.197 53.744 54.840 0.168 0.000 0.828 33 L CB 2.588 44.754 42.059 0.178 0.000 1.380 33 L HN -0.246 nan 8.230 nan 0.000 0.425 34 V N 0.087 120.027 119.914 0.043 0.000 2.407 34 V HA 0.234 4.365 4.120 0.017 0.000 0.291 34 V C -0.213 175.893 176.094 0.019 0.000 1.018 34 V CA -0.931 61.350 62.300 -0.032 0.000 0.842 34 V CB 1.294 33.096 31.823 -0.034 0.000 0.996 34 V HN 0.669 nan 8.190 nan 0.000 0.426 35 E N 6.150 126.352 120.200 0.003 0.000 2.829 35 E HA -0.038 4.322 4.350 0.017 0.000 0.264 35 E C -2.152 174.566 176.600 0.196 0.000 0.922 35 E CA -0.504 55.967 56.400 0.118 0.000 0.960 35 E CB 0.433 30.215 29.700 0.136 0.000 0.918 35 E HN 0.475 nan 8.360 nan 0.000 0.497 36 P HA 0.024 nan 4.420 nan 0.000 0.275 36 P C -0.448 177.007 177.300 0.257 0.000 1.227 36 P CA -0.181 63.023 63.100 0.173 0.000 0.781 36 P CB 0.768 32.547 31.700 0.132 0.000 0.906 37 V N 4.356 124.318 119.914 0.080 0.000 2.313 37 V HA 0.081 4.211 4.120 0.017 0.000 0.252 37 V C 0.624 176.838 176.094 0.199 0.000 1.112 37 V CA -0.011 62.242 62.300 -0.079 0.000 0.984 37 V CB -0.417 31.197 31.823 -0.348 0.000 1.157 37 V HN 0.614 nan 8.190 nan 0.000 0.493 38 D N 3.575 124.126 120.400 0.251 0.000 2.303 38 D HA 0.657 5.307 4.640 0.017 0.000 0.236 38 D C 0.084 176.341 176.300 -0.072 0.000 1.068 38 D CA -0.263 53.765 54.000 0.047 0.000 0.830 38 D CB 2.520 43.348 40.800 0.046 0.000 1.109 38 D HN 0.483 nan 8.370 nan 0.000 0.496 39 G N 0.194 108.648 108.800 -0.575 0.000 2.749 39 G HA2 0.647 4.617 3.960 0.017 0.000 0.300 39 G HA3 0.647 4.617 3.960 0.017 0.000 0.300 39 G C -1.033 173.214 174.900 -1.088 0.000 1.352 39 G CA -0.404 44.306 45.100 -0.649 0.000 0.789 39 G HN 0.903 nan 8.290 nan 0.000 0.509 40 V N -2.469 117.159 119.914 -0.476 0.000 3.147 40 V HA 0.883 5.013 4.120 0.017 0.000 0.306 40 V C -0.230 176.033 176.094 0.282 0.000 1.209 40 V CA -0.676 61.533 62.300 -0.151 0.000 1.023 40 V CB 1.187 32.945 31.823 -0.108 0.000 1.059 40 V HN 1.630 nan 8.190 nan 0.000 0.435 41 V N 0.888 121.015 119.914 0.355 0.000 2.732 41 V HA 0.870 5.000 4.120 0.017 0.000 0.310 41 V C -0.638 175.618 176.094 0.270 0.000 1.053 41 V CA -0.822 61.696 62.300 0.364 0.000 0.957 41 V CB 1.593 33.615 31.823 0.331 0.000 1.018 41 V HN 1.111 nan 8.190 nan 0.000 0.452 42 L N 4.120 125.496 121.223 0.255 0.000 2.294 42 L HA 0.740 5.090 4.340 0.017 0.000 0.283 42 L C -0.309 176.659 176.870 0.163 0.000 1.015 42 L CA 0.027 54.985 54.840 0.196 0.000 0.831 42 L CB 1.255 43.433 42.059 0.199 0.000 1.217 42 L HN 0.715 nan 8.230 nan 0.000 0.420 43 V N 2.833 122.850 119.914 0.172 0.000 2.850 43 V HA 0.495 4.625 4.120 0.017 0.000 0.315 43 V C -0.397 175.675 176.094 -0.036 0.000 1.064 43 V CA -0.821 61.501 62.300 0.036 0.000 0.979 43 V CB 1.905 33.707 31.823 -0.035 0.000 1.039 43 V HN 0.651 nan 8.190 nan 0.000 0.452 44 D N 3.091 123.418 120.400 -0.122 0.000 2.483 44 D HA 0.278 4.928 4.640 0.017 0.000 0.281 44 D C -1.453 174.730 176.300 -0.194 0.000 1.174 44 D CA -1.852 52.090 54.000 -0.097 0.000 0.938 44 D CB 1.575 42.355 40.800 -0.034 0.000 1.002 44 D HN 0.255 nan 8.370 nan 0.000 0.501 45 P HA -0.239 nan 4.420 nan 0.000 0.219 45 P C 1.007 178.167 177.300 -0.233 0.000 1.153 45 P CA 1.241 64.059 63.100 -0.469 0.000 0.865 45 P CB 0.685 32.132 31.700 -0.421 0.000 0.788 46 E N -0.555 119.582 120.200 -0.105 0.000 2.001 46 E HA -0.192 4.169 4.350 0.017 0.000 0.193 46 E C 2.188 178.771 176.600 -0.029 0.000 0.994 46 E CA 0.958 57.334 56.400 -0.040 0.000 0.815 46 E CB -1.623 28.086 29.700 0.015 0.000 0.770 46 E HN 0.312 nan 8.360 nan 0.000 0.453 47 Y N 2.195 122.438 120.300 -0.095 0.000 2.144 47 Y HA -0.238 4.325 4.550 0.021 0.000 0.277 47 Y C 1.183 177.023 175.900 -0.100 0.000 1.229 47 Y CA 1.507 59.559 58.100 -0.081 0.000 1.144 47 Y CB -0.232 38.185 38.460 -0.071 0.000 0.953 47 Y HN 0.050 nan 8.280 nan 0.000 0.515 48 L N -0.728 120.444 121.223 -0.085 0.000 2.283 48 L HA 0.432 4.783 4.340 0.017 0.000 0.281 48 L C 0.874 177.629 176.870 -0.191 0.000 1.033 48 L CA -0.869 53.857 54.840 -0.190 0.000 0.848 48 L CB 1.251 43.243 42.059 -0.112 0.000 1.226 48 L HN -0.183 nan 8.230 nan 0.000 0.429 49 K N 2.019 122.317 120.400 -0.170 0.000 1.992 49 K HA -0.089 4.241 4.320 0.017 0.000 0.225 49 K C 1.351 177.893 176.600 -0.097 0.000 1.020 49 K CA 1.581 57.797 56.287 -0.118 0.000 1.042 49 K CB 0.054 32.496 32.500 -0.096 0.000 0.772 49 K HN 0.805 nan 8.250 nan 0.000 0.444 50 E N 0.969 121.128 120.200 -0.068 0.000 2.299 50 E HA -0.051 4.310 4.350 0.017 0.000 0.193 50 E C 0.664 177.243 176.600 -0.035 0.000 0.998 50 E CA 0.012 56.390 56.400 -0.037 0.000 0.851 50 E CB 0.190 29.878 29.700 -0.019 0.000 0.795 50 E HN 0.192 nan 8.360 nan 0.000 0.492 51 R N 0.845 121.311 120.500 -0.057 0.000 2.802 51 R HA -0.035 4.316 4.340 0.017 0.000 0.264 51 R C 0.373 176.635 176.300 -0.064 0.000 0.996 51 R CA 0.828 56.905 56.100 -0.038 0.000 1.123 51 R CB 0.493 30.762 30.300 -0.051 0.000 0.996 51 R HN -0.040 nan 8.270 nan 0.000 0.444 52 R N 0.572 121.055 120.500 -0.029 0.000 2.943 52 R HA 0.544 4.894 4.340 0.017 0.000 0.246 52 R C -1.196 174.978 176.300 -0.211 0.000 1.201 52 R CA -1.044 54.978 56.100 -0.130 0.000 1.056 52 R CB 1.676 31.837 30.300 -0.232 0.000 1.243 52 R HN 0.236 nan 8.270 nan 0.000 0.498 53 V N 2.162 121.863 119.914 -0.355 0.000 2.409 53 V HA 0.373 4.503 4.120 0.017 0.000 0.290 53 V C -1.446 174.316 176.094 -0.553 0.000 1.017 53 V CA -0.592 61.519 62.300 -0.315 0.000 0.841 53 V CB 0.972 32.731 31.823 -0.106 0.000 1.003 53 V HN 0.538 nan 8.190 nan 0.000 0.426 54 Y N 3.230 123.250 120.300 -0.467 0.000 2.509 54 Y HA 0.790 5.340 4.550 -0.001 0.000 0.341 54 Y C -0.026 175.637 175.900 -0.394 0.000 1.038 54 Y CA -1.050 56.749 58.100 -0.502 0.000 1.089 54 Y CB 2.280 40.250 38.460 -0.817 0.000 1.241 54 Y HN 0.317 nan 8.280 nan 0.000 0.468 55 V N 1.585 121.494 119.914 -0.009 0.000 2.623 55 V HA 0.592 4.723 4.120 0.017 0.000 0.304 55 V C -0.593 175.656 176.094 0.257 0.000 1.054 55 V CA -0.843 61.471 62.300 0.024 0.000 0.882 55 V CB 1.923 33.545 31.823 -0.335 0.000 1.002 55 V HN 0.881 nan 8.190 nan 0.000 0.424 56 T N 2.185 116.851 114.554 0.186 0.000 2.893 56 T HA 0.787 5.147 4.350 0.017 0.000 0.291 56 T C -1.180 173.315 174.700 -0.340 0.000 1.028 56 T CA -0.752 61.363 62.100 0.026 0.000 0.995 56 T CB 1.998 70.904 68.868 0.063 0.000 1.051 56 T HN 0.447 nan 8.240 nan 0.000 0.470 57 L N 2.648 123.473 121.223 -0.663 0.000 2.324 57 L HA 0.559 4.909 4.340 0.017 0.000 0.274 57 L C -0.270 176.384 176.870 -0.361 0.000 1.012 57 L CA -0.033 54.406 54.840 -0.667 0.000 0.859 57 L CB 0.876 42.270 42.059 -1.107 0.000 1.224 57 L HN 0.966 nan 8.230 nan 0.000 0.429 58 T N 3.154 117.566 114.554 -0.236 0.000 2.875 58 T HA 0.404 4.764 4.350 0.017 0.000 0.284 58 T C -0.695 173.898 174.700 -0.177 0.000 0.995 58 T CA -0.323 61.659 62.100 -0.196 0.000 1.060 58 T CB 1.107 69.872 68.868 -0.172 0.000 0.967 58 T HN 0.692 nan 8.240 nan 0.000 0.476 59 C N 3.238 122.430 119.300 -0.180 0.000 2.381 59 C HA 0.869 5.339 4.460 0.017 0.000 0.328 59 C C -0.385 174.487 174.990 -0.197 0.000 1.190 59 C CA -0.172 58.630 59.018 -0.359 0.000 1.369 59 C CB -1.254 26.285 27.740 -0.336 0.000 2.029 59 C HN 1.106 nan 8.230 nan 0.000 0.448 60 A N 4.676 127.387 122.820 -0.181 0.000 2.606 60 A HA 0.793 5.123 4.320 0.017 0.000 0.293 60 A C -1.575 176.021 177.584 0.019 0.000 1.082 60 A CA -0.464 51.536 52.037 -0.062 0.000 0.685 60 A CB 1.005 19.953 19.000 -0.088 0.000 1.284 60 A HN 1.161 nan 8.150 nan 0.000 0.408 61 F N 1.488 121.412 119.950 -0.043 0.000 2.420 61 F HA 0.758 5.295 4.527 0.017 0.000 0.342 61 F C 0.269 176.089 175.800 0.033 0.000 1.113 61 F CA -0.409 57.614 58.000 0.039 0.000 1.059 61 F CB 1.176 40.254 39.000 0.130 0.000 1.128 61 F HN 0.673 nan 8.300 nan 0.000 0.475 62 R N 4.485 124.670 120.500 -0.525 0.000 2.744 62 R HA 0.584 4.935 4.340 0.017 0.000 0.279 62 R C -2.319 173.756 176.300 -0.376 0.000 0.977 62 R CA -1.033 54.882 56.100 -0.309 0.000 0.906 62 R CB 1.122 31.300 30.300 -0.203 0.000 1.197 62 R HN 0.646 nan 8.270 nan 0.000 0.463 63 Y N 0.540 120.729 120.300 -0.185 0.000 2.421 63 Y HA 0.593 5.153 4.550 0.017 0.000 0.339 63 Y C 0.680 176.575 175.900 -0.009 0.000 0.996 63 Y CA 0.366 58.432 58.100 -0.057 0.000 1.046 63 Y CB 2.104 40.704 38.460 0.234 0.000 1.226 63 Y HN 0.952 nan 8.280 nan 0.000 0.445 64 G N 2.277 111.093 108.800 0.027 0.000 2.981 64 G HA2 -0.045 3.925 3.960 0.017 0.000 0.198 64 G HA3 -0.045 3.925 3.960 0.017 0.000 0.198 64 G C 0.522 175.408 174.900 -0.024 0.000 1.806 64 G CA 0.359 45.511 45.100 0.087 0.000 1.374 64 G HN 0.901 nan 8.290 nan 0.000 0.555 65 R N 0.533 121.009 120.500 -0.040 0.000 2.615 65 R HA 0.855 5.205 4.340 0.017 0.000 0.178 65 R C 1.347 177.593 176.300 -0.091 0.000 0.958 65 R CA 1.342 57.409 56.100 -0.055 0.000 1.275 65 R CB -0.803 29.468 30.300 -0.049 0.000 1.207 65 R HN 0.714 nan 8.270 nan 0.000 0.535 66 E N -0.599 119.551 120.200 -0.083 0.000 2.641 66 E HA 0.161 4.521 4.350 0.017 0.000 0.224 66 E C -1.203 175.347 176.600 -0.084 0.000 0.951 66 E CA -0.089 56.255 56.400 -0.094 0.000 1.102 66 E CB 0.786 30.437 29.700 -0.082 0.000 1.091 66 E HN 0.582 nan 8.360 nan 0.000 0.507 67 D N -0.632 119.720 120.400 -0.078 0.000 2.685 67 D HA 0.032 4.682 4.640 0.017 0.000 0.236 67 D C 0.380 176.635 176.300 -0.074 0.000 1.233 67 D CA -0.524 53.437 54.000 -0.067 0.000 0.760 67 D CB 1.543 42.320 40.800 -0.038 0.000 1.410 67 D HN -0.036 nan 8.370 nan 0.000 0.439 68 L N 1.481 122.658 121.223 -0.076 0.000 2.043 68 L HA -0.128 4.222 4.340 0.017 0.000 0.212 68 L C 1.707 178.527 176.870 -0.084 0.000 1.075 68 L CA 1.950 56.736 54.840 -0.089 0.000 0.752 68 L CB -0.421 41.583 42.059 -0.091 0.000 0.891 68 L HN 0.527 nan 8.230 nan 0.000 0.432 69 D N -0.899 119.460 120.400 -0.068 0.000 2.264 69 D HA -0.077 4.573 4.640 0.017 0.000 0.208 69 D C 0.624 176.888 176.300 -0.060 0.000 0.966 69 D CA 0.204 54.165 54.000 -0.066 0.000 0.864 69 D CB 0.120 40.889 40.800 -0.051 0.000 0.933 69 D HN 0.077 nan 8.370 nan 0.000 0.499 70 V N 1.659 121.540 119.914 -0.055 0.000 2.740 70 V HA -0.011 4.119 4.120 0.017 0.000 0.303 70 V C 1.211 177.273 176.094 -0.052 0.000 1.054 70 V CA -0.117 62.154 62.300 -0.048 0.000 1.106 70 V CB 1.683 33.478 31.823 -0.045 0.000 0.957 70 V HN 0.099 nan 8.190 nan 0.000 0.486 71 L N 3.922 125.119 121.223 -0.043 0.000 2.923 71 L HA 0.482 4.832 4.340 0.017 0.000 0.231 71 L C 1.006 177.858 176.870 -0.031 0.000 1.300 71 L CA 0.187 55.001 54.840 -0.042 0.000 1.184 71 L CB 0.016 42.052 42.059 -0.039 0.000 1.511 71 L HN 0.924 nan 8.230 nan 0.000 0.448 72 G N 0.631 109.414 108.800 -0.029 0.000 4.399 72 G HA2 0.175 4.145 3.960 0.017 0.000 0.268 72 G HA3 0.175 4.145 3.960 0.017 0.000 0.268 72 G C -0.404 174.493 174.900 -0.005 0.000 1.038 72 G CA -0.222 44.870 45.100 -0.013 0.000 0.811 72 G HN 0.193 nan 8.290 nan 0.000 0.408 73 L N 0.318 121.528 121.223 -0.021 0.000 2.312 73 L HA 0.652 5.003 4.340 0.017 0.000 0.281 73 L C 1.138 178.000 176.870 -0.015 0.000 1.070 73 L CA -0.530 54.304 54.840 -0.011 0.000 0.805 73 L CB 0.550 42.582 42.059 -0.046 0.000 1.174 73 L HN 0.026 nan 8.230 nan 0.000 0.434 74 T N -1.475 113.093 114.554 0.023 0.000 3.129 74 T HA 0.327 4.687 4.350 0.017 0.000 0.251 74 T C 0.035 174.584 174.700 -0.252 0.000 1.117 74 T CA 0.315 62.396 62.100 -0.032 0.000 1.034 74 T CB -0.494 68.440 68.868 0.110 0.000 0.968 74 T HN 0.463 nan 8.240 nan 0.000 0.526 75 F N 0.813 120.497 119.950 -0.442 0.000 2.665 75 F HA 0.655 5.193 4.527 0.019 0.000 0.308 75 F C -1.342 174.336 175.800 -0.204 0.000 1.112 75 F CA -1.422 56.243 58.000 -0.558 0.000 0.972 75 F CB 1.665 39.894 39.000 -1.286 0.000 1.295 75 F HN 0.014 nan 8.300 nan 0.000 0.440 76 R N 4.770 124.518 120.500 -1.254 0.000 2.536 76 R HA 0.449 4.800 4.340 0.017 0.000 0.269 76 R C -2.288 173.514 176.300 -0.830 0.000 1.113 76 R CA -0.832 54.801 56.100 -0.780 0.000 0.948 76 R CB 1.886 31.956 30.300 -0.382 0.000 1.237 76 R HN 0.787 nan 8.270 nan 0.000 0.441 77 K N 3.456 123.625 120.400 -0.386 0.000 2.502 77 K HA 0.255 4.585 4.320 0.017 0.000 0.254 77 K C -1.310 175.256 176.600 -0.056 0.000 0.947 77 K CA -0.759 55.424 56.287 -0.174 0.000 0.834 77 K CB 1.327 33.847 32.500 0.034 0.000 1.112 77 K HN 0.553 nan 8.250 nan 0.000 0.427 78 D N 5.272 125.626 120.400 -0.078 0.000 2.312 78 D HA 0.103 4.753 4.640 0.017 0.000 0.252 78 D C 0.878 177.172 176.300 -0.009 0.000 1.150 78 D CA 0.007 53.972 54.000 -0.059 0.000 0.870 78 D CB 1.343 42.092 40.800 -0.084 0.000 1.153 78 D HN 0.523 nan 8.370 nan 0.000 0.457 79 L N 1.604 122.836 121.223 0.015 0.000 2.638 79 L HA 0.295 4.646 4.340 0.017 0.000 0.232 79 L C 0.048 177.023 176.870 0.174 0.000 1.099 79 L CA -0.011 54.869 54.840 0.066 0.000 0.883 79 L CB 0.295 42.384 42.059 0.050 0.000 1.136 79 L HN 0.241 nan 8.230 nan 0.000 0.492 80 F N -0.314 119.587 119.950 -0.082 0.000 2.725 80 F HA 0.590 5.130 4.527 0.021 0.000 0.311 80 F C -1.834 173.914 175.800 -0.088 0.000 1.121 80 F CA -1.129 56.832 58.000 -0.065 0.000 0.978 80 F CB 1.358 40.325 39.000 -0.055 0.000 1.274 80 F HN -0.442 nan 8.300 nan 0.000 0.440 81 V N 3.061 122.380 119.914 -0.992 0.000 2.891 81 V HA 0.876 5.006 4.120 0.017 0.000 0.304 81 V C -1.206 174.358 176.094 -0.883 0.000 1.171 81 V CA -0.417 61.446 62.300 -0.728 0.000 0.943 81 V CB 1.695 33.306 31.823 -0.354 0.000 1.037 81 V HN 1.205 nan 8.190 nan 0.000 0.427 82 A N 3.568 126.039 122.820 -0.581 0.000 2.446 82 A HA 0.841 5.172 4.320 0.017 0.000 0.282 82 A C -0.905 176.714 177.584 0.059 0.000 1.102 82 A CA -0.543 51.350 52.037 -0.240 0.000 0.737 82 A CB 0.918 19.870 19.000 -0.079 0.000 1.212 82 A HN 0.778 nan 8.150 nan 0.000 0.434 83 N N 0.081 118.845 118.700 0.108 0.000 2.456 83 N HA 0.715 5.465 4.740 0.017 0.000 0.296 83 N C -1.004 174.632 175.510 0.211 0.000 1.102 83 N CA -0.295 52.859 53.050 0.175 0.000 0.924 83 N CB 2.104 40.645 38.487 0.091 0.000 1.186 83 N HN 0.332 nan 8.380 nan 0.000 0.492 84 V N 1.278 121.315 119.914 0.206 0.000 2.655 84 V HA 0.242 4.372 4.120 0.017 0.000 0.301 84 V C -0.591 175.540 176.094 0.060 0.000 1.082 84 V CA -0.901 61.457 62.300 0.098 0.000 0.899 84 V CB 1.678 33.481 31.823 -0.034 0.000 1.014 84 V HN 0.608 nan 8.190 nan 0.000 0.429 85 Q N 3.451 123.262 119.800 0.017 0.000 2.337 85 Q HA 0.451 4.801 4.340 0.017 0.000 0.255 85 Q C 1.010 176.893 176.000 -0.196 0.000 1.205 85 Q CA 1.040 56.726 55.803 -0.195 0.000 0.902 85 Q CB 0.879 29.543 28.738 -0.123 0.000 1.433 85 Q HN 1.026 nan 8.270 nan 0.000 0.471 86 S N 4.468 120.026 115.700 -0.236 0.000 2.327 86 S HA -0.045 4.435 4.470 0.017 0.000 0.213 86 S C 1.268 175.767 174.600 -0.167 0.000 1.032 86 S CA 0.724 58.867 58.200 -0.095 0.000 0.960 86 S CB -0.583 62.614 63.200 -0.004 0.000 0.900 86 S HN 0.709 nan 8.310 nan 0.000 0.469 87 F N 3.179 122.899 119.950 -0.383 0.000 1.990 87 F HA 0.079 4.611 4.527 0.009 0.000 0.294 87 F C -1.849 173.573 175.800 -0.629 0.000 1.177 87 F CA 0.618 58.252 58.000 -0.609 0.000 1.167 87 F CB -0.872 37.834 39.000 -0.490 0.000 0.971 87 F HN 0.028 nan 8.300 nan 0.000 0.483 88 P HA 0.052 nan 4.420 nan 0.000 0.263 88 P C -2.477 174.554 177.300 -0.448 0.000 1.276 88 P CA -0.928 61.782 63.100 -0.651 0.000 0.986 88 P CB -0.081 31.485 31.700 -0.224 0.000 1.105 89 P HA -0.027 nan 4.420 nan 0.000 0.257 89 P C -0.433 176.795 177.300 -0.120 0.000 1.189 89 P CA 0.439 63.440 63.100 -0.165 0.000 0.780 89 P CB 0.400 32.087 31.700 -0.021 0.000 0.772 90 A N 7.475 130.241 122.820 -0.090 0.000 2.302 90 A HA 0.376 4.706 4.320 0.017 0.000 0.295 90 A C -0.780 176.784 177.584 -0.033 0.000 1.235 90 A CA -1.631 50.371 52.037 -0.058 0.000 0.876 90 A CB -0.001 18.973 19.000 -0.043 0.000 1.133 90 A HN 0.382 nan 8.150 nan 0.000 0.533 91 P HA -0.232 nan 4.420 nan 0.000 0.218 91 P C 0.694 177.988 177.300 -0.010 0.000 1.146 91 P CA 1.475 64.564 63.100 -0.018 0.000 0.813 91 P CB 0.360 32.051 31.700 -0.016 0.000 0.778 92 E N 0.613 120.809 120.200 -0.008 0.000 2.006 92 E HA -0.120 4.240 4.350 0.017 0.000 0.192 92 E C 0.852 177.454 176.600 0.004 0.000 0.993 92 E CA 0.984 57.385 56.400 0.001 0.000 0.808 92 E CB -0.594 29.110 29.700 0.005 0.000 0.764 92 E HN 0.251 nan 8.360 nan 0.000 0.449 93 D N 1.559 121.960 120.400 0.001 0.000 2.977 93 D HA 0.031 4.681 4.640 0.017 0.000 0.241 93 D C -0.380 175.918 176.300 -0.004 0.000 1.206 93 D CA 0.403 54.405 54.000 0.003 0.000 0.902 93 D CB -0.222 40.580 40.800 0.003 0.000 1.131 93 D HN 0.030 nan 8.370 nan 0.000 0.447 94 K N 0.949 121.347 120.400 -0.003 0.000 2.159 94 K HA 0.321 4.652 4.320 0.017 0.000 0.266 94 K C -0.116 176.481 176.600 -0.005 0.000 0.975 94 K CA -0.550 55.733 56.287 -0.007 0.000 0.865 94 K CB 1.588 34.083 32.500 -0.009 0.000 1.087 94 K HN -0.177 nan 8.250 nan 0.000 0.446 95 K N 2.828 123.222 120.400 -0.010 0.000 2.409 95 K HA 0.322 4.652 4.320 0.017 0.000 0.252 95 K C -1.815 174.777 176.600 -0.013 0.000 1.036 95 K CA -1.832 54.450 56.287 -0.008 0.000 0.871 95 K CB 1.447 33.942 32.500 -0.008 0.000 1.374 95 K HN 0.344 nan 8.250 nan 0.000 0.459 96 P HA -0.034 nan 4.420 nan 0.000 0.215 96 P C -0.718 176.571 177.300 -0.019 0.000 1.157 96 P CA 0.801 63.895 63.100 -0.010 0.000 0.874 96 P CB 0.201 31.901 31.700 -0.001 0.000 0.790 97 L N -2.264 118.946 121.223 -0.023 0.000 1.598 97 L HA -0.116 4.234 4.340 0.017 0.000 0.488 97 L C 0.286 177.141 176.870 -0.024 0.000 1.002 97 L CA -0.414 54.405 54.840 -0.035 0.000 1.191 97 L CB -1.526 40.505 42.059 -0.046 0.000 1.600 97 L HN 0.087 nan 8.230 nan 0.000 0.867 98 T N 2.176 116.716 114.554 -0.024 0.000 2.689 98 T HA 0.280 4.640 4.350 0.017 0.000 0.308 98 T C 1.332 176.023 174.700 -0.015 0.000 1.021 98 T CA -0.042 62.054 62.100 -0.008 0.000 0.973 98 T CB 0.695 69.567 68.868 0.006 0.000 1.113 98 T HN 0.590 nan 8.240 nan 0.000 0.522 99 R N 0.342 120.839 120.500 -0.006 0.000 2.090 99 R HA 0.155 4.505 4.340 0.017 0.000 0.219 99 R C 2.085 178.379 176.300 -0.010 0.000 1.100 99 R CA 0.436 56.529 56.100 -0.011 0.000 0.991 99 R CB -1.677 28.620 30.300 -0.006 0.000 0.893 99 R HN 0.484 nan 8.270 nan 0.000 0.443 100 L N 1.935 123.160 121.223 0.003 0.000 2.349 100 L HA -0.162 4.188 4.340 0.017 0.000 0.220 100 L C 1.876 178.745 176.870 -0.001 0.000 1.130 100 L CA 1.651 56.500 54.840 0.014 0.000 0.791 100 L CB -0.197 41.885 42.059 0.038 0.000 0.918 100 L HN 0.187 nan 8.230 nan 0.000 0.444 101 Q N -0.632 119.152 119.800 -0.026 0.000 1.990 101 Q HA -0.182 4.169 4.340 0.017 0.000 0.195 101 Q C 1.985 177.947 176.000 -0.063 0.000 0.977 101 Q CA 1.377 57.144 55.803 -0.061 0.000 0.828 101 Q CB -0.299 28.388 28.738 -0.085 0.000 0.896 101 Q HN 0.715 nan 8.270 nan 0.000 0.447 102 E N 1.006 121.171 120.200 -0.057 0.000 2.147 102 E HA -0.264 4.096 4.350 0.017 0.000 0.199 102 E C 1.921 178.490 176.600 -0.051 0.000 1.005 102 E CA 0.956 57.321 56.400 -0.059 0.000 0.810 102 E CB -0.152 29.520 29.700 -0.047 0.000 0.736 102 E HN 0.133 nan 8.360 nan 0.000 0.460 103 R N 0.787 121.265 120.500 -0.036 0.000 2.082 103 R HA -0.062 4.289 4.340 0.017 0.000 0.228 103 R C 2.729 179.013 176.300 -0.027 0.000 1.140 103 R CA 1.339 57.423 56.100 -0.026 0.000 0.920 103 R CB -1.077 29.217 30.300 -0.011 0.000 0.828 103 R HN 0.303 nan 8.270 nan 0.000 0.430 104 L N 0.868 122.081 121.223 -0.017 0.000 1.997 104 L HA -0.252 4.098 4.340 0.017 0.000 0.216 104 L C 2.632 179.457 176.870 -0.075 0.000 1.074 104 L CA 1.567 56.395 54.840 -0.020 0.000 0.763 104 L CB -0.519 41.522 42.059 -0.030 0.000 0.890 104 L HN 0.233 nan 8.230 nan 0.000 0.434 105 I N -0.326 120.184 120.570 -0.100 0.000 2.248 105 I HA -0.371 3.810 4.170 0.017 0.000 0.248 105 I C 2.514 178.572 176.117 -0.098 0.000 1.107 105 I CA 1.464 62.689 61.300 -0.124 0.000 1.373 105 I CB -0.338 37.574 38.000 -0.147 0.000 1.055 105 I HN 0.275 nan 8.210 nan 0.000 0.418 106 K N 0.957 121.313 120.400 -0.074 0.000 2.439 106 K HA -0.156 4.175 4.320 0.017 0.000 0.197 106 K C 2.024 178.595 176.600 -0.048 0.000 1.041 106 K CA 0.888 57.139 56.287 -0.060 0.000 0.970 106 K CB 0.142 32.611 32.500 -0.051 0.000 0.773 106 K HN 0.184 nan 8.250 nan 0.000 0.479 107 K N -0.253 120.123 120.400 -0.039 0.000 2.348 107 K HA 0.080 4.410 4.320 0.017 0.000 0.194 107 K C 1.305 177.904 176.600 -0.002 0.000 1.052 107 K CA -0.010 56.265 56.287 -0.019 0.000 1.004 107 K CB 0.519 33.016 32.500 -0.006 0.000 0.873 107 K HN 0.054 nan 8.250 nan 0.000 0.523 108 L N 0.158 121.360 121.223 -0.036 0.000 2.354 108 L HA 0.235 4.586 4.340 0.017 0.000 0.212 108 L C 1.202 178.041 176.870 -0.052 0.000 1.091 108 L CA 1.301 56.109 54.840 -0.053 0.000 0.828 108 L CB -0.429 41.525 42.059 -0.176 0.000 0.973 108 L HN 0.469 nan 8.230 nan 0.000 0.461 109 G N 1.204 109.965 108.800 -0.066 0.000 2.384 109 G HA2 -0.215 3.755 3.960 0.017 0.000 0.204 109 G HA3 -0.215 3.755 3.960 0.017 0.000 0.204 109 G C 0.549 175.404 174.900 -0.075 0.000 1.237 109 G CA 0.103 45.156 45.100 -0.078 0.000 1.060 109 G HN 0.298 nan 8.290 nan 0.000 0.514 110 E N -0.993 119.166 120.200 -0.068 0.000 2.250 110 E HA 0.034 4.395 4.350 0.017 0.000 0.192 110 E C 1.492 178.223 176.600 0.220 0.000 0.986 110 E CA 1.156 57.565 56.400 0.014 0.000 0.849 110 E CB -0.089 29.646 29.700 0.057 0.000 0.797 110 E HN 0.510 nan 8.360 nan 0.000 0.482 111 H N 1.273 120.418 119.070 0.125 0.000 2.553 111 H HA 0.340 4.908 4.556 0.021 0.000 0.269 111 H C 0.055 175.546 175.328 0.270 0.000 1.011 111 H CA 0.194 56.406 56.048 0.273 0.000 1.150 111 H CB -0.326 29.544 29.762 0.180 0.000 1.339 111 H HN 0.274 nan 8.280 nan 0.000 0.604 112 A N 0.641 123.549 122.820 0.146 0.000 2.320 112 A HA 0.451 4.781 4.320 0.017 0.000 0.287 112 A C -0.991 176.479 177.584 -0.189 0.000 1.181 112 A CA -0.167 51.871 52.037 0.001 0.000 0.831 112 A CB 0.036 18.964 19.000 -0.120 0.000 1.102 112 A HN 0.231 nan 8.150 nan 0.000 0.513 113 Y N 3.279 123.607 120.300 0.048 0.000 2.442 113 Y HA 0.515 5.080 4.550 0.025 0.000 0.344 113 Y C -2.119 173.796 175.900 0.025 0.000 0.976 113 Y CA -1.869 56.252 58.100 0.036 0.000 1.040 113 Y CB 2.762 41.263 38.460 0.069 0.000 1.228 113 Y HN 0.547 nan 8.280 nan 0.000 0.451 114 P HA 0.516 nan 4.420 nan 0.000 0.284 114 P C -1.267 176.088 177.300 0.092 0.000 1.292 114 P CA -0.281 62.788 63.100 -0.052 0.000 0.800 114 P CB 1.910 33.551 31.700 -0.098 0.000 1.188 115 F N -4.346 115.566 119.950 -0.064 0.000 2.765 115 F HA 0.622 5.160 4.527 0.019 0.000 0.313 115 F C -2.007 173.643 175.800 -0.250 0.000 1.136 115 F CA -0.642 57.243 58.000 -0.192 0.000 0.952 115 F CB 0.383 39.262 39.000 -0.202 0.000 1.268 115 F HN 0.233 nan 8.300 nan 0.000 0.441 116 T N 2.219 116.699 114.554 -0.124 0.000 2.982 116 T HA 0.656 5.016 4.350 0.017 0.000 0.321 116 T C -1.713 172.808 174.700 -0.299 0.000 1.229 116 T CA -0.606 61.417 62.100 -0.129 0.000 1.044 116 T CB 1.507 70.337 68.868 -0.063 0.000 1.184 116 T HN 0.590 nan 8.240 nan 0.000 0.477 117 F N 1.235 121.293 119.950 0.180 0.000 2.520 117 F HA 0.527 5.062 4.527 0.014 0.000 0.322 117 F C 0.436 176.295 175.800 0.098 0.000 1.103 117 F CA -0.939 57.149 58.000 0.146 0.000 0.926 117 F CB 2.021 41.102 39.000 0.135 0.000 1.154 117 F HN 0.435 nan 8.300 nan 0.000 0.453 118 E N 4.012 124.402 120.200 0.317 0.000 2.102 118 E HA 0.385 4.745 4.350 0.017 0.000 0.263 118 E C -0.828 175.854 176.600 0.137 0.000 0.894 118 E CA -0.327 56.181 56.400 0.181 0.000 0.746 118 E CB 1.414 31.198 29.700 0.141 0.000 1.129 118 E HN 0.429 nan 8.360 nan 0.000 0.416 119 I N 5.553 126.145 120.570 0.037 0.000 2.379 119 I HA 0.150 4.330 4.170 0.017 0.000 0.290 119 I C -1.804 174.213 176.117 -0.168 0.000 1.063 119 I CA -2.084 59.138 61.300 -0.129 0.000 1.351 119 I CB 0.105 38.040 38.000 -0.108 0.000 1.410 119 I HN 0.220 nan 8.210 nan 0.000 0.505 120 P HA 0.014 nan 4.420 nan 0.000 0.263 120 P C -2.218 175.020 177.300 -0.103 0.000 1.175 120 P CA -0.913 62.084 63.100 -0.171 0.000 0.761 120 P CB 0.089 31.653 31.700 -0.225 0.000 0.794 121 P HA -0.134 nan 4.420 nan 0.000 0.217 121 P C 0.692 177.998 177.300 0.009 0.000 1.148 121 P CA 1.505 64.606 63.100 0.000 0.000 0.828 121 P CB -0.008 31.709 31.700 0.028 0.000 0.783 122 N N -0.770 117.930 118.700 0.001 0.000 2.376 122 N HA 0.128 4.879 4.740 0.017 0.000 0.249 122 N C -0.260 175.261 175.510 0.019 0.000 1.140 122 N CA -0.044 53.016 53.050 0.017 0.000 0.870 122 N CB 0.098 38.596 38.487 0.020 0.000 1.124 122 N HN 0.112 nan 8.380 nan 0.000 0.505 123 L N 1.666 122.900 121.223 0.018 0.000 2.375 123 L HA 0.518 4.868 4.340 0.017 0.000 0.268 123 L C -1.810 175.126 176.870 0.110 0.000 1.058 123 L CA -2.123 52.747 54.840 0.049 0.000 0.803 123 L CB 0.964 43.042 42.059 0.032 0.000 1.212 123 L HN 0.025 nan 8.230 nan 0.000 0.451 124 P HA 0.101 nan 4.420 nan 0.000 0.272 124 P C -0.988 176.461 177.300 0.248 0.000 1.230 124 P CA -0.355 62.841 63.100 0.160 0.000 0.788 124 P CB 0.632 32.419 31.700 0.146 0.000 0.949 125 C N 0.284 119.709 119.300 0.208 0.000 2.351 125 C HA 0.259 4.729 4.460 0.017 0.000 0.359 125 C C 0.939 176.079 174.990 0.249 0.000 1.193 125 C CA -0.220 58.925 59.018 0.212 0.000 2.270 125 C CB 0.469 28.287 27.740 0.129 0.000 2.369 125 C HN 0.535 nan 8.230 nan 0.000 0.553 126 S N 1.311 117.165 115.700 0.256 0.000 2.946 126 S HA 0.177 4.657 4.470 0.017 0.000 0.349 126 S C -0.281 174.418 174.600 0.165 0.000 1.189 126 S CA 0.172 58.513 58.200 0.234 0.000 1.285 126 S CB -0.325 62.990 63.200 0.193 0.000 1.010 126 S HN 0.648 nan 8.310 nan 0.000 0.538 127 V N 4.745 124.751 119.914 0.153 0.000 2.638 127 V HA 0.649 4.779 4.120 0.017 0.000 0.306 127 V C -0.486 175.656 176.094 0.080 0.000 1.052 127 V CA -0.261 62.112 62.300 0.122 0.000 0.885 127 V CB 2.496 34.404 31.823 0.141 0.000 0.999 127 V HN 0.723 nan 8.190 nan 0.000 0.424 128 T N 7.820 122.399 114.554 0.042 0.000 2.841 128 T HA 0.495 4.855 4.350 0.017 0.000 0.285 128 T C -0.785 173.887 174.700 -0.047 0.000 0.991 128 T CA -0.182 61.909 62.100 -0.015 0.000 0.966 128 T CB 1.305 70.157 68.868 -0.028 0.000 0.962 128 T HN 0.705 nan 8.240 nan 0.000 0.438 129 L N 3.726 124.894 121.223 -0.092 0.000 2.294 129 L HA 0.572 4.923 4.340 0.017 0.000 0.283 129 L C -0.454 176.289 176.870 -0.212 0.000 1.015 129 L CA -0.741 54.002 54.840 -0.163 0.000 0.831 129 L CB 1.254 43.193 42.059 -0.200 0.000 1.217 129 L HN 0.467 nan 8.230 nan 0.000 0.420 130 Q N 7.283 126.969 119.800 -0.190 0.000 2.377 130 Q HA 0.435 4.786 4.340 0.017 0.000 0.249 130 Q C -2.481 173.405 176.000 -0.189 0.000 1.005 130 Q CA -2.068 53.633 55.803 -0.169 0.000 0.912 130 Q CB 1.170 29.837 28.738 -0.118 0.000 1.223 130 Q HN 0.332 nan 8.270 nan 0.000 0.459 131 P HA 0.081 nan 4.420 nan 0.000 0.267 131 P C 0.052 177.325 177.300 -0.045 0.000 1.200 131 P CA 0.178 63.209 63.100 -0.115 0.000 0.772 131 P CB 0.909 32.584 31.700 -0.042 0.000 0.855 132 G N 3.508 112.313 108.800 0.008 0.000 2.529 132 G HA2 0.096 4.067 3.960 0.017 0.000 0.234 132 G HA3 0.096 4.067 3.960 0.017 0.000 0.234 132 G C -1.377 173.534 174.900 0.017 0.000 1.527 132 G CA -0.141 44.968 45.100 0.015 0.000 1.062 132 G HN 0.361 nan 8.290 nan 0.000 0.558 133 P HA 0.128 nan 4.420 nan 0.000 0.223 133 P C 1.193 178.507 177.300 0.024 0.000 1.148 133 P CA 0.875 63.985 63.100 0.016 0.000 0.870 133 P CB 0.609 32.315 31.700 0.010 0.000 0.859 134 E N 0.982 121.200 120.200 0.030 0.000 2.021 134 E HA -0.049 4.311 4.350 0.017 0.000 0.189 134 E C 0.290 176.916 176.600 0.043 0.000 0.980 134 E CA 0.539 56.957 56.400 0.029 0.000 0.803 134 E CB -1.087 28.628 29.700 0.025 0.000 0.766 134 E HN 0.014 nan 8.360 nan 0.000 0.449 135 D N 0.569 121.012 120.400 0.071 0.000 2.877 135 D HA -0.123 4.527 4.640 0.017 0.000 0.220 135 D C 0.280 176.635 176.300 0.092 0.000 1.089 135 D CA 0.720 54.787 54.000 0.110 0.000 0.811 135 D CB 0.943 41.894 40.800 0.251 0.000 1.162 135 D HN 0.146 nan 8.370 nan 0.000 0.513 136 T N 1.431 116.029 114.554 0.074 0.000 3.100 136 T HA 0.153 4.513 4.350 0.017 0.000 0.253 136 T C 0.896 175.664 174.700 0.114 0.000 1.118 136 T CA 0.293 62.434 62.100 0.069 0.000 1.058 136 T CB 0.032 68.922 68.868 0.036 0.000 0.953 136 T HN 0.447 nan 8.240 nan 0.000 0.515 137 G N 1.366 110.268 108.800 0.170 0.000 2.562 137 G HA2 0.524 4.495 3.960 0.017 0.000 0.275 137 G HA3 0.524 4.495 3.960 0.017 0.000 0.275 137 G C -0.479 174.504 174.900 0.138 0.000 1.196 137 G CA -0.656 44.591 45.100 0.244 0.000 0.908 137 G HN 0.268 nan 8.290 nan 0.000 0.524 138 K N -0.298 120.126 120.400 0.040 0.000 2.280 138 K HA 0.706 5.036 4.320 0.017 0.000 0.234 138 K C 0.249 176.607 176.600 -0.403 0.000 1.028 138 K CA -0.749 55.454 56.287 -0.139 0.000 0.882 138 K CB 1.096 33.572 32.500 -0.041 0.000 1.194 138 K HN 0.574 nan 8.250 nan 0.000 0.458 139 A N 0.156 122.787 122.820 -0.315 0.000 2.429 139 A HA 0.439 4.769 4.320 0.017 0.000 0.242 139 A C 0.492 177.782 177.584 -0.490 0.000 1.088 139 A CA 0.190 52.033 52.037 -0.323 0.000 0.784 139 A CB -0.484 18.391 19.000 -0.208 0.000 1.038 139 A HN 1.021 nan 8.150 nan 0.000 0.501 140 C N -2.409 116.664 119.300 -0.378 0.000 3.216 140 C HA 0.960 5.430 4.460 0.017 0.000 0.346 140 C C -0.042 174.765 174.990 -0.305 0.000 1.384 140 C CA -0.005 58.760 59.018 -0.421 0.000 1.208 140 C CB 0.852 28.337 27.740 -0.425 0.000 1.483 140 C HN 2.684 nan 8.230 nan 0.000 0.453 141 G N -0.797 107.744 108.800 -0.433 0.000 2.321 141 G HA2 0.654 4.624 3.960 0.017 0.000 0.298 141 G HA3 0.654 4.624 3.960 0.017 0.000 0.298 141 G C -1.350 173.459 174.900 -0.153 0.000 1.385 141 G CA 0.320 45.315 45.100 -0.174 0.000 0.856 141 G HN 2.402 nan 8.290 nan 0.000 0.584 142 V N -1.428 118.515 119.914 0.048 0.000 2.417 142 V HA 0.846 4.976 4.120 0.017 0.000 0.291 142 V C -1.148 174.977 176.094 0.052 0.000 1.024 142 V CA -0.888 61.457 62.300 0.076 0.000 0.861 142 V CB 1.604 33.530 31.823 0.172 0.000 0.985 142 V HN 0.657 nan 8.190 nan 0.000 0.436 143 D N 3.330 123.716 120.400 -0.023 0.000 2.433 143 D HA 0.458 5.109 4.640 0.017 0.000 0.236 143 D C -1.464 174.792 176.300 -0.073 0.000 1.026 143 D CA -0.152 53.869 54.000 0.034 0.000 0.884 143 D CB 2.420 43.231 40.800 0.018 0.000 1.384 143 D HN 0.654 nan 8.370 nan 0.000 0.477 144 Y N 0.813 121.131 120.300 0.029 0.000 2.356 144 Y HA 0.200 4.760 4.550 0.017 0.000 0.334 144 Y C 0.568 176.461 175.900 -0.010 0.000 0.958 144 Y CA -0.522 57.583 58.100 0.009 0.000 1.196 144 Y CB 1.350 39.819 38.460 0.014 0.000 1.137 144 Y HN 0.188 nan 8.280 nan 0.000 0.485 145 E N 3.339 123.555 120.200 0.026 0.000 2.175 145 E HA 0.569 4.929 4.350 0.017 0.000 0.278 145 E C -1.594 174.962 176.600 -0.073 0.000 0.969 145 E CA -0.694 55.695 56.400 -0.018 0.000 0.796 145 E CB 1.215 30.878 29.700 -0.061 0.000 1.104 145 E HN 0.424 nan 8.360 nan 0.000 0.395 146 V N 5.049 124.919 119.914 -0.073 0.000 2.357 146 V HA 0.366 4.497 4.120 0.017 0.000 0.284 146 V C -0.239 175.802 176.094 -0.089 0.000 1.018 146 V CA -0.708 61.522 62.300 -0.117 0.000 0.841 146 V CB 1.154 32.929 31.823 -0.080 0.000 0.991 146 V HN 0.592 nan 8.190 nan 0.000 0.437 147 K N 3.579 123.941 120.400 -0.064 0.000 2.502 147 K HA 0.780 5.111 4.320 0.017 0.000 0.254 147 K C -0.584 176.115 176.600 0.164 0.000 0.947 147 K CA -0.359 55.939 56.287 0.018 0.000 0.834 147 K CB 1.647 34.131 32.500 -0.028 0.000 1.112 147 K HN 0.828 nan 8.250 nan 0.000 0.427 148 A N 4.348 127.250 122.820 0.138 0.000 2.304 148 A HA 0.760 5.091 4.320 0.017 0.000 0.323 148 A C -1.047 176.718 177.584 0.301 0.000 1.195 148 A CA -0.572 51.551 52.037 0.142 0.000 0.826 148 A CB -0.001 19.010 19.000 0.019 0.000 1.184 148 A HN 0.669 nan 8.150 nan 0.000 0.496 149 F N -0.404 119.580 119.950 0.057 0.000 2.662 149 F HA 0.682 5.216 4.527 0.011 0.000 0.312 149 F C -0.882 174.995 175.800 0.129 0.000 1.113 149 F CA -1.892 56.154 58.000 0.076 0.000 0.951 149 F CB 0.340 39.372 39.000 0.054 0.000 1.344 149 F HN 0.420 nan 8.300 nan 0.000 0.462 150 C N 2.436 121.886 119.300 0.251 0.000 2.330 150 C HA 0.981 5.451 4.460 0.017 0.000 0.344 150 C C 0.183 175.322 174.990 0.248 0.000 1.273 150 C CA 0.128 59.245 59.018 0.164 0.000 1.879 150 C CB -0.270 27.582 27.740 0.187 0.000 2.376 150 C HN 1.150 nan 8.230 nan 0.000 0.534 151 A N 2.691 125.628 122.820 0.194 0.000 2.586 151 A HA 0.464 4.795 4.320 0.017 0.000 0.296 151 A C 0.064 177.775 177.584 0.210 0.000 1.040 151 A CA -0.519 51.648 52.037 0.218 0.000 0.701 151 A CB 0.461 19.625 19.000 0.273 0.000 1.277 151 A HN 0.754 nan 8.150 nan 0.000 0.413 152 E N 0.681 120.966 120.200 0.141 0.000 2.006 152 E HA -0.126 4.235 4.350 0.017 0.000 0.192 152 E C 0.863 177.557 176.600 0.157 0.000 0.993 152 E CA 1.417 57.886 56.400 0.115 0.000 0.808 152 E CB -0.038 29.700 29.700 0.064 0.000 0.764 152 E HN 0.654 nan 8.360 nan 0.000 0.449 153 N N -0.422 118.339 118.700 0.101 0.000 2.448 153 N HA 0.010 4.760 4.740 0.017 0.000 0.274 153 N C 0.849 176.332 175.510 -0.045 0.000 1.239 153 N CA -0.313 52.770 53.050 0.055 0.000 0.982 153 N CB 0.642 39.140 38.487 0.018 0.000 1.199 153 N HN -0.142 nan 8.380 nan 0.000 0.576 154 L N 0.550 121.673 121.223 -0.166 0.000 1.973 154 L HA -0.069 4.281 4.340 0.017 0.000 0.208 154 L C 2.163 178.931 176.870 -0.169 0.000 1.073 154 L CA 1.743 56.350 54.840 -0.387 0.000 0.746 154 L CB -2.275 39.619 42.059 -0.275 0.000 0.891 154 L HN 0.849 nan 8.230 nan 0.000 0.433 155 E N 0.337 120.479 120.200 -0.097 0.000 2.118 155 E HA -0.186 4.175 4.350 0.017 0.000 0.195 155 E C 0.651 177.225 176.600 -0.042 0.000 0.992 155 E CA 0.283 56.644 56.400 -0.065 0.000 0.804 155 E CB -0.351 29.315 29.700 -0.057 0.000 0.741 155 E HN 0.496 nan 8.360 nan 0.000 0.458 156 E N 1.134 121.328 120.200 -0.010 0.000 2.604 156 E HA -0.123 4.238 4.350 0.017 0.000 0.276 156 E C -0.074 176.497 176.600 -0.048 0.000 1.224 156 E CA 0.613 57.014 56.400 0.002 0.000 1.115 156 E CB 0.351 30.084 29.700 0.055 0.000 1.066 156 E HN 0.074 nan 8.360 nan 0.000 0.479 157 K N 1.772 122.127 120.400 -0.076 0.000 2.349 157 K HA 0.175 4.506 4.320 0.017 0.000 0.288 157 K C -0.027 176.292 176.600 -0.469 0.000 1.058 157 K CA -0.085 56.050 56.287 -0.255 0.000 0.953 157 K CB 0.134 32.474 32.500 -0.267 0.000 0.997 157 K HN 0.330 nan 8.250 nan 0.000 0.477 158 I N 4.446 124.785 120.570 -0.385 0.000 2.692 158 I HA -0.030 4.151 4.170 0.017 0.000 0.284 158 I C 0.645 176.472 176.117 -0.485 0.000 1.159 158 I CA 0.258 61.362 61.300 -0.326 0.000 1.423 158 I CB 0.350 38.077 38.000 -0.455 0.000 1.380 158 I HN 0.326 nan 8.210 nan 0.000 0.580 159 H N 5.700 124.770 119.070 0.000 0.000 2.529 159 H HA 0.228 4.790 4.556 0.010 0.000 0.348 159 H C 0.194 175.527 175.328 0.007 0.000 1.079 159 H CA -0.726 55.325 56.048 0.005 0.000 1.198 159 H CB 1.688 31.470 29.762 0.033 0.000 1.521 159 H HN 0.499 nan 8.280 nan 0.000 0.514 160 K N 1.389 121.843 120.400 0.089 0.000 2.442 160 K HA -0.164 4.167 4.320 0.017 0.000 0.200 160 K C 2.021 178.663 176.600 0.071 0.000 1.045 160 K CA 0.829 57.145 56.287 0.049 0.000 0.937 160 K CB 0.443 32.959 32.500 0.028 0.000 0.757 160 K HN 0.415 nan 8.250 nan 0.000 0.474 161 R N 1.794 122.361 120.500 0.112 0.000 2.070 161 R HA -0.106 4.244 4.340 0.017 0.000 0.227 161 R C 1.302 177.657 176.300 0.091 0.000 1.147 161 R CA 2.059 58.215 56.100 0.094 0.000 0.924 161 R CB -0.173 30.184 30.300 0.096 0.000 0.827 161 R HN 0.404 nan 8.270 nan 0.000 0.431 162 N N 0.233 119.015 118.700 0.137 0.000 2.279 162 N HA 0.003 4.753 4.740 0.017 0.000 0.226 162 N C -1.003 174.584 175.510 0.128 0.000 1.126 162 N CA -0.240 52.880 53.050 0.118 0.000 0.846 162 N CB 0.616 39.225 38.487 0.203 0.000 1.050 162 N HN 0.066 nan 8.380 nan 0.000 0.502 163 S N -0.002 115.770 115.700 0.120 0.000 2.532 163 S HA 0.641 5.121 4.470 0.017 0.000 0.301 163 S C -0.167 174.473 174.600 0.067 0.000 1.083 163 S CA -0.709 57.569 58.200 0.130 0.000 1.025 163 S CB 2.031 65.298 63.200 0.112 0.000 1.056 163 S HN 0.132 nan 8.310 nan 0.000 0.494 164 V N -0.221 119.732 119.914 0.065 0.000 2.680 164 V HA 0.789 4.920 4.120 0.017 0.000 0.309 164 V C -0.283 175.808 176.094 -0.004 0.000 1.052 164 V CA -0.940 61.370 62.300 0.017 0.000 0.908 164 V CB 1.585 33.409 31.823 0.001 0.000 1.001 164 V HN 1.092 nan 8.190 nan 0.000 0.431 165 R N 3.140 123.623 120.500 -0.028 0.000 2.744 165 R HA 0.905 5.255 4.340 0.017 0.000 0.279 165 R C -2.139 174.125 176.300 -0.060 0.000 0.977 165 R CA -0.679 55.394 56.100 -0.045 0.000 0.906 165 R CB 2.244 32.521 30.300 -0.039 0.000 1.197 165 R HN 1.014 nan 8.270 nan 0.000 0.463 166 L N -0.353 120.824 121.223 -0.077 0.000 2.643 166 L HA 0.444 4.794 4.340 0.017 0.000 0.256 166 L C -1.449 175.442 176.870 0.035 0.000 0.931 166 L CA -0.992 53.809 54.840 -0.065 0.000 0.895 166 L CB 1.344 43.132 42.059 -0.452 0.000 1.430 166 L HN 0.153 nan 8.230 nan 0.000 0.419 167 V N 3.443 123.482 119.914 0.209 0.000 2.406 167 V HA 0.557 4.688 4.120 0.017 0.000 0.272 167 V C 0.741 177.038 176.094 0.338 0.000 1.043 167 V CA -0.247 62.186 62.300 0.222 0.000 0.915 167 V CB 0.682 32.618 31.823 0.187 0.000 0.988 167 V HN 0.846 nan 8.190 nan 0.000 0.466 168 I N 2.499 123.243 120.570 0.291 0.000 3.501 168 I HA 0.785 4.965 4.170 0.017 0.000 0.297 168 I C 0.001 176.253 176.117 0.225 0.000 1.199 168 I CA -1.183 60.321 61.300 0.340 0.000 0.987 168 I CB 1.379 39.580 38.000 0.336 0.000 1.365 168 I HN 0.443 nan 8.210 nan 0.000 0.574 169 R N 1.054 121.662 120.500 0.181 0.000 2.621 169 R HA 0.391 4.742 4.340 0.017 0.000 0.284 169 R C -1.269 174.994 176.300 -0.060 0.000 0.998 169 R CA -0.868 55.268 56.100 0.059 0.000 0.895 169 R CB 2.003 32.326 30.300 0.039 0.000 1.195 169 R HN 0.610 nan 8.270 nan 0.000 0.450 170 K N 4.048 124.320 120.400 -0.213 0.000 2.334 170 K HA 0.267 4.598 4.320 0.017 0.000 0.265 170 K C -0.773 175.770 176.600 -0.095 0.000 1.039 170 K CA -0.511 55.618 56.287 -0.263 0.000 0.920 170 K CB 0.944 33.123 32.500 -0.536 0.000 1.160 170 K HN 0.428 nan 8.250 nan 0.000 0.451 171 V N 1.274 121.125 119.914 -0.105 0.000 2.547 171 V HA 0.425 4.555 4.120 0.017 0.000 0.299 171 V C -0.516 175.570 176.094 -0.014 0.000 1.040 171 V CA -1.046 61.191 62.300 -0.105 0.000 0.913 171 V CB 1.469 33.037 31.823 -0.425 0.000 0.992 171 V HN 0.722 nan 8.190 nan 0.000 0.449 172 Q N 2.828 122.686 119.800 0.097 0.000 2.256 172 Q HA 0.493 4.843 4.340 0.017 0.000 0.254 172 Q C -1.462 174.692 176.000 0.256 0.000 0.916 172 Q CA -0.354 55.538 55.803 0.149 0.000 0.932 172 Q CB 1.436 30.256 28.738 0.136 0.000 1.207 172 Q HN 0.906 nan 8.270 nan 0.000 0.426 173 Y N 2.449 122.840 120.300 0.152 0.000 2.350 173 Y HA 0.722 5.282 4.550 0.017 0.000 0.338 173 Y C -1.526 174.511 175.900 0.229 0.000 0.961 173 Y CA -0.858 57.381 58.100 0.231 0.000 1.100 173 Y CB 1.443 40.038 38.460 0.225 0.000 1.179 173 Y HN 0.719 nan 8.280 nan 0.000 0.454 174 A N 8.147 130.773 122.820 -0.323 0.000 2.330 174 A HA 0.499 4.829 4.320 0.017 0.000 0.313 174 A C -2.295 175.073 177.584 -0.359 0.000 1.124 174 A CA -1.910 50.035 52.037 -0.153 0.000 0.774 174 A CB 0.949 19.895 19.000 -0.090 0.000 1.198 174 A HN 0.662 nan 8.150 nan 0.000 0.465 175 P HA -0.071 nan 4.420 nan 0.000 0.236 175 P C -0.572 176.770 177.300 0.070 0.000 1.172 175 P CA 0.778 63.974 63.100 0.161 0.000 0.759 175 P CB -0.377 31.482 31.700 0.265 0.000 0.843 176 E N -1.756 118.431 120.200 -0.022 0.000 6.993 176 E HA -0.173 4.187 4.350 0.017 0.000 0.276 176 E C -0.171 176.418 176.600 -0.019 0.000 1.113 176 E CA 0.363 56.733 56.400 -0.051 0.000 1.400 176 E CB -1.649 28.027 29.700 -0.039 0.000 0.936 176 E HN 0.334 nan 8.360 nan 0.000 0.285 177 R N 3.072 123.553 120.500 -0.032 0.000 2.523 177 R HA 0.455 4.805 4.340 0.017 0.000 0.216 177 R C -0.615 175.671 176.300 -0.022 0.000 1.279 177 R CA -0.443 55.648 56.100 -0.015 0.000 1.015 177 R CB -0.092 30.201 30.300 -0.010 0.000 1.756 177 R HN 0.503 nan 8.270 nan 0.000 0.528 178 P HA 0.121 nan 4.420 nan 0.000 0.212 178 P C 0.306 177.592 177.300 -0.022 0.000 1.146 178 P CA 0.495 63.585 63.100 -0.017 0.000 0.891 178 P CB -0.217 31.478 31.700 -0.008 0.000 0.773 179 G N 2.812 111.602 108.800 -0.017 0.000 2.790 179 G HA2 -0.146 3.824 3.960 0.017 0.000 0.994 179 G HA3 -0.146 3.824 3.960 0.017 0.000 0.994 179 G C -2.028 172.863 174.900 -0.015 0.000 1.368 179 G CA 0.051 45.142 45.100 -0.015 0.000 0.961 179 G HN 0.453 nan 8.290 nan 0.000 0.537 180 P HA 0.317 nan 4.420 nan 0.000 0.285 180 P C -0.459 176.837 177.300 -0.007 0.000 1.269 180 P CA -0.627 62.469 63.100 -0.007 0.000 0.844 180 P CB 1.071 32.771 31.700 -0.001 0.000 1.094 181 Q N 1.827 121.625 119.800 -0.004 0.000 2.364 181 Q HA 0.193 4.543 4.340 0.017 0.000 0.267 181 Q C -1.749 174.261 176.000 0.016 0.000 0.999 181 Q CA -1.430 54.374 55.803 0.001 0.000 0.886 181 Q CB -0.259 28.483 28.738 0.006 0.000 1.243 181 Q HN 0.366 nan 8.270 nan 0.000 0.415 182 P HA -0.001 nan 4.420 nan 0.000 0.271 182 P C -0.965 176.362 177.300 0.046 0.000 1.233 182 P CA 0.130 63.257 63.100 0.045 0.000 0.764 182 P CB 0.746 32.491 31.700 0.076 0.000 0.825 183 T N 1.567 116.144 114.554 0.038 0.000 2.932 183 T HA 0.769 5.129 4.350 0.017 0.000 0.289 183 T C -0.467 174.253 174.700 0.035 0.000 1.039 183 T CA -0.599 61.523 62.100 0.036 0.000 1.024 183 T CB 1.954 70.840 68.868 0.030 0.000 1.090 183 T HN 0.525 nan 8.240 nan 0.000 0.496 184 A N 2.008 124.846 122.820 0.030 0.000 2.513 184 A HA 0.720 5.050 4.320 0.017 0.000 0.296 184 A C -1.160 176.427 177.584 0.004 0.000 1.052 184 A CA -1.041 51.010 52.037 0.022 0.000 0.714 184 A CB 1.252 20.267 19.000 0.025 0.000 1.279 184 A HN 0.923 nan 8.150 nan 0.000 0.397 185 E N 0.189 120.390 120.200 0.001 0.000 2.390 185 E HA 0.822 5.183 4.350 0.017 0.000 0.277 185 E C -0.909 175.684 176.600 -0.011 0.000 0.939 185 E CA -0.867 55.506 56.400 -0.045 0.000 0.769 185 E CB 2.339 32.042 29.700 0.005 0.000 1.251 185 E HN 0.499 nan 8.360 nan 0.000 0.450 186 T N 0.568 115.087 114.554 -0.058 0.000 2.982 186 T HA 0.423 4.783 4.350 0.017 0.000 0.321 186 T C -1.391 173.353 174.700 0.073 0.000 1.229 186 T CA -0.408 61.703 62.100 0.018 0.000 1.044 186 T CB 1.965 70.828 68.868 -0.008 0.000 1.184 186 T HN 0.499 nan 8.240 nan 0.000 0.477 187 T N 3.322 117.952 114.554 0.127 0.000 2.855 187 T HA 0.739 5.099 4.350 0.017 0.000 0.281 187 T C -0.788 173.914 174.700 0.004 0.000 1.007 187 T CA -0.683 61.504 62.100 0.145 0.000 1.009 187 T CB 1.312 70.262 68.868 0.136 0.000 0.983 187 T HN 0.498 nan 8.240 nan 0.000 0.455 188 R N 2.075 122.546 120.500 -0.048 0.000 2.532 188 R HA 0.402 4.753 4.340 0.017 0.000 0.297 188 R C -1.314 174.798 176.300 -0.313 0.000 0.984 188 R CA -0.470 55.494 56.100 -0.226 0.000 0.884 188 R CB 1.095 31.200 30.300 -0.324 0.000 1.182 188 R HN 0.596 nan 8.270 nan 0.000 0.442 189 Q N 4.044 123.640 119.800 -0.341 0.000 2.331 189 Q HA 0.402 4.752 4.340 0.017 0.000 0.267 189 Q C -0.817 174.971 176.000 -0.354 0.000 1.006 189 Q CA -0.651 55.008 55.803 -0.240 0.000 0.818 189 Q CB 1.825 30.511 28.738 -0.086 0.000 1.276 189 Q HN 0.432 nan 8.270 nan 0.000 0.450 190 F N 0.667 120.624 119.950 0.012 0.000 2.364 190 F HA 0.336 4.873 4.527 0.017 0.000 0.316 190 F C 0.674 176.478 175.800 0.007 0.000 1.133 190 F CA -0.848 57.157 58.000 0.008 0.000 1.051 190 F CB 0.497 39.501 39.000 0.006 0.000 1.342 190 F HN 0.284 nan 8.300 nan 0.000 0.507 191 L N 1.649 123.009 121.223 0.228 0.000 2.490 191 L HA 0.009 4.359 4.340 0.017 0.000 0.274 191 L C 0.236 177.165 176.870 0.098 0.000 1.201 191 L CA 0.170 55.081 54.840 0.119 0.000 0.869 191 L CB -0.017 42.099 42.059 0.095 0.000 1.123 191 L HN 0.720 nan 8.230 nan 0.000 0.484 192 M N 1.605 121.244 119.600 0.064 0.000 2.808 192 M HA -0.209 4.281 4.480 0.017 0.000 0.212 192 M C -0.172 176.160 176.300 0.053 0.000 0.518 192 M CA 0.686 56.015 55.300 0.049 0.000 0.702 192 M CB -1.420 31.204 32.600 0.040 0.000 2.583 192 M HN 0.654 nan 8.290 nan 0.000 0.608 193 S N -1.338 114.400 115.700 0.062 0.000 2.608 193 S HA 0.382 4.862 4.470 0.017 0.000 0.285 193 S C -0.631 174.003 174.600 0.057 0.000 1.108 193 S CA -0.740 57.497 58.200 0.061 0.000 0.858 193 S CB 1.333 64.581 63.200 0.080 0.000 1.077 193 S HN 0.271 nan 8.310 nan 0.000 0.450 194 D N 1.542 121.968 120.400 0.042 0.000 2.369 194 D HA 0.148 4.799 4.640 0.017 0.000 0.211 194 D C -0.159 176.164 176.300 0.038 0.000 1.077 194 D CA 0.131 54.149 54.000 0.030 0.000 0.842 194 D CB 0.362 41.173 40.800 0.019 0.000 0.947 194 D HN 0.351 nan 8.370 nan 0.000 0.509 195 K N 2.961 123.396 120.400 0.058 0.000 2.412 195 K HA 0.142 4.473 4.320 0.017 0.000 0.284 195 K C -2.261 174.391 176.600 0.088 0.000 1.046 195 K CA -1.070 55.258 56.287 0.067 0.000 0.999 195 K CB 0.788 33.333 32.500 0.075 0.000 0.941 195 K HN 0.124 nan 8.250 nan 0.000 0.474 196 P HA 0.325 nan 4.420 nan 0.000 0.285 196 P C -0.793 176.580 177.300 0.122 0.000 1.269 196 P CA -0.745 62.400 63.100 0.075 0.000 0.844 196 P CB 1.388 33.115 31.700 0.044 0.000 1.094 197 L N 2.625 123.929 121.223 0.135 0.000 2.316 197 L HA 0.383 4.734 4.340 0.017 0.000 0.280 197 L C -0.815 176.159 176.870 0.173 0.000 1.006 197 L CA -0.779 54.164 54.840 0.171 0.000 0.836 197 L CB 0.555 42.754 42.059 0.234 0.000 1.221 197 L HN 0.526 nan 8.230 nan 0.000 0.418 198 H N 4.336 123.449 119.070 0.070 0.000 2.519 198 H HA 0.493 5.059 4.556 0.017 0.000 0.316 198 H C -1.186 174.194 175.328 0.087 0.000 1.065 198 H CA -0.227 55.862 56.048 0.068 0.000 1.264 198 H CB 1.526 31.335 29.762 0.077 0.000 1.413 198 H HN 0.545 nan 8.280 nan 0.000 0.465 199 L N 4.525 125.552 121.223 -0.327 0.000 2.334 199 L HA 0.524 4.874 4.340 0.017 0.000 0.272 199 L C -1.179 175.449 176.870 -0.404 0.000 1.020 199 L CA -0.368 54.326 54.840 -0.243 0.000 0.812 199 L CB 1.378 43.378 42.059 -0.099 0.000 1.264 199 L HN 0.939 nan 8.230 nan 0.000 0.439 200 E N 3.335 123.437 120.200 -0.163 0.000 2.451 200 E HA 0.695 5.056 4.350 0.017 0.000 0.295 200 E C -1.890 174.727 176.600 0.029 0.000 0.966 200 E CA -0.937 55.412 56.400 -0.086 0.000 0.808 200 E CB 0.824 30.479 29.700 -0.076 0.000 1.242 200 E HN 0.778 nan 8.360 nan 0.000 0.412 201 A N 1.597 124.436 122.820 0.032 0.000 2.530 201 A HA 0.959 5.289 4.320 0.017 0.000 0.288 201 A C -0.908 176.708 177.584 0.053 0.000 1.172 201 A CA -0.202 51.871 52.037 0.060 0.000 0.733 201 A CB 1.981 21.014 19.000 0.055 0.000 1.320 201 A HN 1.057 nan 8.150 nan 0.000 0.419 202 S N -0.917 114.818 115.700 0.059 0.000 2.587 202 S HA 0.719 5.199 4.470 0.017 0.000 0.269 202 S C -1.352 173.279 174.600 0.052 0.000 1.154 202 S CA -0.730 57.500 58.200 0.051 0.000 0.824 202 S CB 0.519 63.744 63.200 0.041 0.000 1.118 202 S HN 0.837 nan 8.310 nan 0.000 0.462 203 L N 1.572 122.828 121.223 0.055 0.000 2.322 203 L HA 0.496 4.846 4.340 0.017 0.000 0.269 203 L C 0.933 177.845 176.870 0.070 0.000 1.012 203 L CA -1.041 53.839 54.840 0.066 0.000 0.815 203 L CB 1.343 43.460 42.059 0.096 0.000 1.295 203 L HN 0.971 nan 8.230 nan 0.000 0.438 204 D N 0.610 121.067 120.400 0.095 0.000 2.263 204 D HA -0.114 4.537 4.640 0.017 0.000 0.208 204 D C 0.150 176.441 176.300 -0.014 0.000 0.971 204 D CA 1.104 55.134 54.000 0.051 0.000 0.867 204 D CB 0.187 41.025 40.800 0.063 0.000 0.929 204 D HN 0.604 nan 8.370 nan 0.000 0.492 205 K N -1.780 118.581 120.400 -0.065 0.000 2.571 205 K HA 0.264 4.594 4.320 0.017 0.000 0.289 205 K C 0.247 176.675 176.600 -0.287 0.000 1.028 205 K CA -0.805 55.339 56.287 -0.239 0.000 0.895 205 K CB 1.409 33.674 32.500 -0.392 0.000 1.534 205 K HN -0.347 nan 8.250 nan 0.000 0.421 206 E N 0.556 120.603 120.200 -0.255 0.000 2.102 206 E HA 0.185 4.545 4.350 0.017 0.000 0.190 206 E C 0.216 176.685 176.600 -0.219 0.000 0.971 206 E CA 0.660 56.975 56.400 -0.142 0.000 0.821 206 E CB 0.261 29.910 29.700 -0.085 0.000 0.777 206 E HN 0.465 nan 8.360 nan 0.000 0.460 207 I N 0.798 121.110 120.570 -0.431 0.000 2.412 207 I HA 0.243 4.423 4.170 0.017 0.000 0.296 207 I C -0.751 174.856 176.117 -0.849 0.000 0.987 207 I CA -0.623 60.385 61.300 -0.487 0.000 1.180 207 I CB 1.099 38.845 38.000 -0.424 0.000 1.340 207 I HN -0.116 nan 8.210 nan 0.000 0.455 208 Y N 4.024 124.039 120.300 -0.475 0.000 2.605 208 Y HA 0.568 5.128 4.550 0.017 0.000 0.343 208 Y C -0.992 174.429 175.900 -0.798 0.000 1.036 208 Y CA -0.794 56.981 58.100 -0.541 0.000 1.065 208 Y CB 2.073 40.356 38.460 -0.295 0.000 1.288 208 Y HN 0.285 nan 8.280 nan 0.000 0.481 209 Y N -1.017 119.282 120.300 -0.002 0.000 2.485 209 Y HA 0.383 4.944 4.550 0.017 0.000 0.345 209 Y C -0.404 175.403 175.900 -0.155 0.000 0.998 209 Y CA -1.659 56.336 58.100 -0.174 0.000 1.059 209 Y CB 0.838 39.224 38.460 -0.123 0.000 1.234 209 Y HN 0.529 nan 8.280 nan 0.000 0.461 210 H N 0.633 119.773 119.070 0.117 0.000 3.140 210 H HA 0.258 4.825 4.556 0.017 0.000 0.316 210 H C 1.188 176.535 175.328 0.032 0.000 0.986 210 H CA 1.693 57.771 56.048 0.051 0.000 1.397 210 H CB 0.093 29.919 29.762 0.105 0.000 1.377 210 H HN 0.948 nan 8.280 nan 0.000 0.585 211 G N 2.013 110.744 108.800 -0.114 0.000 2.268 211 G HA2 -0.348 3.622 3.960 0.017 0.000 0.240 211 G HA3 -0.348 3.622 3.960 0.017 0.000 0.240 211 G C 0.375 175.116 174.900 -0.264 0.000 1.010 211 G CA 0.199 45.106 45.100 -0.321 0.000 0.618 211 G HN 0.726 nan 8.290 nan 0.000 0.516 212 E N 2.265 122.397 120.200 -0.114 0.000 2.290 212 E HA 0.460 4.820 4.350 0.017 0.000 0.277 212 E C -2.112 174.381 176.600 -0.180 0.000 1.035 212 E CA -1.764 54.607 56.400 -0.047 0.000 0.873 212 E CB 0.822 30.589 29.700 0.111 0.000 1.029 212 E HN 0.228 nan 8.360 nan 0.000 0.419 213 P HA 0.086 nan 4.420 nan 0.000 0.272 213 P C -0.825 176.272 177.300 -0.339 0.000 1.223 213 P CA 0.217 63.182 63.100 -0.225 0.000 0.784 213 P CB 0.543 32.172 31.700 -0.120 0.000 0.923 214 I N 1.062 121.355 120.570 -0.461 0.000 2.406 214 I HA 0.226 4.406 4.170 0.017 0.000 0.290 214 I C 0.196 176.132 176.117 -0.303 0.000 0.999 214 I CA -0.339 60.556 61.300 -0.674 0.000 1.124 214 I CB 1.618 39.030 38.000 -0.981 0.000 1.289 214 I HN 0.171 nan 8.210 nan 0.000 0.441 215 S N 4.867 120.473 115.700 -0.158 0.000 2.462 215 S HA 0.566 5.047 4.470 0.017 0.000 0.294 215 S C -0.373 174.216 174.600 -0.018 0.000 1.144 215 S CA -0.528 57.643 58.200 -0.049 0.000 1.088 215 S CB 1.468 64.665 63.200 -0.004 0.000 1.009 215 S HN 0.308 nan 8.310 nan 0.000 0.484 216 V N 5.560 125.496 119.914 0.037 0.000 2.407 216 V HA 0.365 4.495 4.120 0.017 0.000 0.291 216 V C -0.516 175.659 176.094 0.134 0.000 1.018 216 V CA -1.140 61.207 62.300 0.078 0.000 0.842 216 V CB 1.461 33.339 31.823 0.092 0.000 0.996 216 V HN 0.771 nan 8.190 nan 0.000 0.426 217 N N 4.315 123.074 118.700 0.099 0.000 2.415 217 N HA 0.316 5.067 4.740 0.017 0.000 0.246 217 N C -0.601 174.999 175.510 0.149 0.000 1.078 217 N CA -0.151 52.962 53.050 0.105 0.000 0.942 217 N CB 2.067 40.593 38.487 0.066 0.000 1.140 217 N HN 0.388 nan 8.380 nan 0.000 0.501 218 V N 2.333 122.378 119.914 0.218 0.000 2.398 218 V HA 0.181 4.311 4.120 0.017 0.000 0.286 218 V C -0.327 175.927 176.094 0.267 0.000 1.026 218 V CA -0.604 61.846 62.300 0.251 0.000 0.868 218 V CB 1.058 33.093 31.823 0.354 0.000 0.982 218 V HN 0.664 nan 8.190 nan 0.000 0.443 219 H N 3.107 122.258 119.070 0.136 0.000 2.547 219 H HA 0.731 5.298 4.556 0.017 0.000 0.342 219 H C -1.215 174.204 175.328 0.151 0.000 1.048 219 H CA -0.394 55.733 56.048 0.131 0.000 1.204 219 H CB 1.862 31.671 29.762 0.078 0.000 1.493 219 H HN 0.425 nan 8.280 nan 0.000 0.511 220 V N 5.089 124.970 119.914 -0.055 0.000 2.444 220 V HA 0.298 4.428 4.120 0.017 0.000 0.294 220 V C -0.317 175.794 176.094 0.028 0.000 1.022 220 V CA -0.717 61.615 62.300 0.052 0.000 0.850 220 V CB 1.785 33.669 31.823 0.102 0.000 0.992 220 V HN 0.910 nan 8.190 nan 0.000 0.426 221 T N 4.510 119.149 114.554 0.142 0.000 2.801 221 T HA 0.275 4.635 4.350 0.017 0.000 0.306 221 T C 0.045 174.831 174.700 0.143 0.000 1.020 221 T CA -0.186 62.013 62.100 0.165 0.000 0.948 221 T CB 0.039 69.062 68.868 0.258 0.000 0.962 221 T HN 0.671 nan 8.240 nan 0.000 0.465 222 N N 3.529 122.291 118.700 0.103 0.000 2.589 222 N HA 0.161 4.911 4.740 0.017 0.000 0.232 222 N C 0.528 176.088 175.510 0.083 0.000 1.015 222 N CA -0.448 52.658 53.050 0.094 0.000 0.931 222 N CB 0.355 38.882 38.487 0.066 0.000 1.150 222 N HN 0.426 nan 8.380 nan 0.000 0.512 223 N N 1.287 120.041 118.700 0.091 0.000 2.353 223 N HA -0.028 4.722 4.740 0.017 0.000 0.185 223 N C 0.259 175.812 175.510 0.071 0.000 1.098 223 N CA 0.263 53.356 53.050 0.072 0.000 0.872 223 N CB 0.499 39.026 38.487 0.066 0.000 0.970 223 N HN 0.449 nan 8.380 nan 0.000 0.467 224 T N 1.070 115.679 114.554 0.092 0.000 2.734 224 T HA 0.003 4.363 4.350 0.017 0.000 0.314 224 T C 1.343 176.069 174.700 0.043 0.000 1.057 224 T CA -0.010 62.147 62.100 0.095 0.000 1.047 224 T CB 0.335 69.290 68.868 0.145 0.000 0.991 224 T HN 0.459 nan 8.240 nan 0.000 0.540 225 N N -0.336 118.375 118.700 0.019 0.000 2.236 225 N HA 0.129 4.880 4.740 0.017 0.000 0.196 225 N C 0.281 175.767 175.510 -0.040 0.000 1.114 225 N CA -0.357 52.690 53.050 -0.006 0.000 0.859 225 N CB 0.648 39.133 38.487 -0.004 0.000 0.982 225 N HN 0.299 nan 8.380 nan 0.000 0.493 226 K N 0.215 120.571 120.400 -0.073 0.000 2.627 226 K HA 0.372 4.702 4.320 0.017 0.000 0.269 226 K C -0.408 176.142 176.600 -0.084 0.000 1.029 226 K CA -0.307 55.906 56.287 -0.125 0.000 1.026 226 K CB 0.822 33.164 32.500 -0.264 0.000 1.350 226 K HN -0.129 nan 8.250 nan 0.000 0.506 227 T N 0.433 114.927 114.554 -0.099 0.000 2.912 227 T HA 0.256 4.616 4.350 0.017 0.000 0.299 227 T C -1.086 173.565 174.700 -0.082 0.000 1.052 227 T CA -0.767 61.290 62.100 -0.072 0.000 0.996 227 T CB 1.656 70.488 68.868 -0.060 0.000 1.070 227 T HN 0.156 nan 8.240 nan 0.000 0.465 228 V N 4.535 124.401 119.914 -0.080 0.000 2.372 228 V HA 0.195 4.326 4.120 0.017 0.000 0.261 228 V C 1.390 177.421 176.094 -0.106 0.000 1.055 228 V CA -0.230 62.013 62.300 -0.095 0.000 0.930 228 V CB 0.539 32.285 31.823 -0.129 0.000 1.031 228 V HN 0.802 nan 8.190 nan 0.000 0.479 229 K N 3.609 123.958 120.400 -0.084 0.000 1.973 229 K HA -0.066 4.264 4.320 0.017 0.000 0.212 229 K C 0.608 177.160 176.600 -0.079 0.000 1.047 229 K CA 1.446 57.690 56.287 -0.071 0.000 0.937 229 K CB 0.085 32.552 32.500 -0.055 0.000 0.721 229 K HN 0.770 nan 8.250 nan 0.000 0.440 230 K N -0.396 119.956 120.400 -0.080 0.000 2.495 230 K HA 0.503 4.833 4.320 0.017 0.000 0.268 230 K C -1.068 175.472 176.600 -0.100 0.000 1.008 230 K CA -0.778 55.461 56.287 -0.081 0.000 0.882 230 K CB 1.785 34.255 32.500 -0.050 0.000 1.443 230 K HN -0.109 nan 8.250 nan 0.000 0.447 231 I N 1.017 121.524 120.570 -0.106 0.000 2.498 231 I HA 0.351 4.532 4.170 0.017 0.000 0.290 231 I C -0.870 175.151 176.117 -0.159 0.000 1.032 231 I CA -0.960 60.256 61.300 -0.141 0.000 1.073 231 I CB 2.146 40.039 38.000 -0.177 0.000 1.251 231 I HN 0.415 nan 8.210 nan 0.000 0.426 232 K N 6.644 126.955 120.400 -0.148 0.000 2.358 232 K HA 0.600 4.930 4.320 0.017 0.000 0.260 232 K C -1.150 175.353 176.600 -0.161 0.000 0.956 232 K CA -0.761 55.447 56.287 -0.133 0.000 0.834 232 K CB 2.289 34.745 32.500 -0.072 0.000 1.102 232 K HN 0.373 nan 8.250 nan 0.000 0.431 233 I N 2.341 122.797 120.570 -0.190 0.000 2.404 233 I HA 0.294 4.474 4.170 0.017 0.000 0.293 233 I C 0.359 176.433 176.117 -0.070 0.000 0.992 233 I CA -0.527 60.674 61.300 -0.166 0.000 1.149 233 I CB 1.147 38.993 38.000 -0.256 0.000 1.315 233 I HN 0.629 nan 8.210 nan 0.000 0.446 234 S N 4.835 120.521 115.700 -0.023 0.000 2.588 234 S HA 0.826 5.306 4.470 0.017 0.000 0.275 234 S C -1.007 173.638 174.600 0.075 0.000 1.130 234 S CA -0.726 57.486 58.200 0.020 0.000 0.855 234 S CB 2.421 65.635 63.200 0.023 0.000 1.116 234 S HN 0.240 nan 8.310 nan 0.000 0.472 235 V N 2.321 122.300 119.914 0.109 0.000 2.443 235 V HA 0.593 4.724 4.120 0.017 0.000 0.293 235 V C -0.410 175.802 176.094 0.197 0.000 1.021 235 V CA -0.666 61.765 62.300 0.219 0.000 0.848 235 V CB 1.353 33.318 31.823 0.237 0.000 0.998 235 V HN 0.845 nan 8.190 nan 0.000 0.424 236 R N 3.243 123.864 120.500 0.202 0.000 2.787 236 R HA 0.620 4.970 4.340 0.017 0.000 0.271 236 R C -0.679 175.603 176.300 -0.029 0.000 0.993 236 R CA -0.703 55.415 56.100 0.029 0.000 0.993 236 R CB 2.432 32.679 30.300 -0.088 0.000 1.155 236 R HN 0.773 nan 8.270 nan 0.000 0.486 237 Q N 1.386 121.008 119.800 -0.298 0.000 2.345 237 Q HA 0.410 4.760 4.340 0.017 0.000 0.268 237 Q C -1.578 174.065 176.000 -0.595 0.000 1.054 237 Q CA -0.675 54.821 55.803 -0.511 0.000 0.835 237 Q CB 1.575 30.063 28.738 -0.415 0.000 1.339 237 Q HN 0.511 nan 8.270 nan 0.000 0.447 238 Y N 0.241 120.346 120.300 -0.325 0.000 2.361 238 Y HA 0.660 5.220 4.550 0.017 0.000 0.337 238 Y C -0.455 175.375 175.900 -0.117 0.000 0.965 238 Y CA -0.754 57.255 58.100 -0.151 0.000 1.091 238 Y CB 2.367 40.752 38.460 -0.125 0.000 1.182 238 Y HN 0.658 nan 8.280 nan 0.000 0.450 239 A N 2.575 125.454 122.820 0.098 0.000 2.311 239 A HA 0.647 4.978 4.320 0.017 0.000 0.306 239 A C -1.374 176.320 177.584 0.184 0.000 1.189 239 A CA -0.769 51.337 52.037 0.114 0.000 0.791 239 A CB 0.489 19.538 19.000 0.082 0.000 1.172 239 A HN 0.628 nan 8.150 nan 0.000 0.481 240 D N 2.797 123.283 120.400 0.142 0.000 2.472 240 D HA 0.363 5.013 4.640 0.017 0.000 0.234 240 D C -0.510 175.874 176.300 0.140 0.000 1.088 240 D CA 0.022 54.100 54.000 0.130 0.000 0.882 240 D CB 1.057 41.902 40.800 0.074 0.000 1.037 240 D HN 0.329 nan 8.370 nan 0.000 0.520 241 I N 2.327 123.019 120.570 0.204 0.000 2.494 241 I HA -0.007 4.174 4.170 0.017 0.000 0.289 241 I C 0.884 177.068 176.117 0.111 0.000 1.106 241 I CA -0.315 61.122 61.300 0.228 0.000 1.369 241 I CB -0.069 38.155 38.000 0.373 0.000 1.410 241 I HN 0.427 nan 8.210 nan 0.000 0.523 242 C N 5.891 125.204 119.300 0.020 0.000 2.987 242 C HA 0.657 5.127 4.460 0.017 0.000 0.262 242 C C 0.378 175.279 174.990 -0.149 0.000 1.531 242 C CA -0.394 58.593 59.018 -0.051 0.000 1.571 242 C CB -1.018 26.700 27.740 -0.036 0.000 2.381 242 C HN 0.744 nan 8.230 nan 0.000 0.519 243 L N -0.133 120.967 121.223 -0.204 0.000 3.738 243 L HA 0.463 4.813 4.340 0.017 0.000 0.187 243 L C 1.448 178.105 176.870 -0.354 0.000 1.180 243 L CA 0.263 54.914 54.840 -0.315 0.000 0.888 243 L CB -1.202 40.478 42.059 -0.632 0.000 1.666 243 L HN 0.343 nan 8.230 nan 0.000 0.646 244 F N 1.129 120.661 119.950 -0.697 0.000 2.009 244 F HA -0.075 4.463 4.527 0.018 0.000 0.293 244 F C 1.023 176.467 175.800 -0.592 0.000 1.156 244 F CA 1.528 58.919 58.000 -1.015 0.000 1.168 244 F CB 0.174 38.459 39.000 -1.193 0.000 0.981 244 F HN 0.310 nan 8.300 nan 0.000 0.475 245 N N 0.583 118.882 118.700 -0.667 0.000 2.696 245 N HA 0.140 4.891 4.740 0.017 0.000 0.246 245 N C -0.999 174.410 175.510 -0.168 0.000 1.057 245 N CA -0.362 52.363 53.050 -0.541 0.000 0.867 245 N CB 0.680 38.803 38.487 -0.607 0.000 1.141 245 N HN 0.200 nan 8.380 nan 0.000 0.517 246 T N 0.939 115.408 114.554 -0.141 0.000 2.932 246 T HA 0.539 4.899 4.350 0.017 0.000 0.312 246 T C 0.223 174.915 174.700 -0.014 0.000 1.071 246 T CA -0.401 61.675 62.100 -0.039 0.000 1.128 246 T CB 1.427 70.256 68.868 -0.066 0.000 0.984 246 T HN 0.518 nan 8.240 nan 0.000 0.549 247 A N 2.284 125.123 122.820 0.032 0.000 2.586 247 A HA 0.624 4.954 4.320 0.017 0.000 0.291 247 A C -1.688 175.884 177.584 -0.020 0.000 1.062 247 A CA -1.231 50.784 52.037 -0.036 0.000 0.666 247 A CB 1.382 20.333 19.000 -0.083 0.000 1.281 247 A HN 0.745 nan 8.150 nan 0.000 0.421 248 Q N 0.397 120.125 119.800 -0.120 0.000 2.325 248 Q HA 0.626 4.977 4.340 0.017 0.000 0.270 248 Q C -1.768 174.145 176.000 -0.145 0.000 1.020 248 Q CA -0.060 55.720 55.803 -0.038 0.000 0.785 248 Q CB 1.638 30.378 28.738 0.003 0.000 1.259 248 Q HN 0.577 nan 8.270 nan 0.000 0.452 249 Y N 0.948 121.254 120.300 0.009 0.000 2.361 249 Y HA 0.487 5.047 4.550 0.017 0.000 0.332 249 Y C 0.074 175.920 175.900 -0.090 0.000 1.101 249 Y CA -0.640 57.442 58.100 -0.029 0.000 1.137 249 Y CB 1.617 40.061 38.460 -0.027 0.000 1.207 249 Y HN 0.392 nan 8.280 nan 0.000 0.463 250 K N 2.603 122.999 120.400 -0.005 0.000 2.397 250 K HA 0.748 5.078 4.320 0.017 0.000 0.253 250 K C -1.934 174.563 176.600 -0.171 0.000 0.932 250 K CA -0.500 55.651 56.287 -0.228 0.000 0.795 250 K CB 1.549 33.924 32.500 -0.209 0.000 1.159 250 K HN 0.795 nan 8.250 nan 0.000 0.424 251 C N 5.888 125.036 119.300 -0.253 0.000 2.811 251 C HA 0.572 5.043 4.460 0.017 0.000 0.352 251 C C -2.855 172.065 174.990 -0.117 0.000 1.098 251 C CA -1.467 57.474 59.018 -0.129 0.000 1.295 251 C CB 1.695 29.399 27.740 -0.059 0.000 1.758 251 C HN 0.736 nan 8.230 nan 0.000 0.488 252 P HA 0.227 nan 4.420 nan 0.000 0.281 252 P C 0.227 177.550 177.300 0.038 0.000 1.252 252 P CA 0.187 63.282 63.100 -0.007 0.000 0.778 252 P CB 1.270 32.968 31.700 -0.003 0.000 0.895 253 V N -0.215 119.751 119.914 0.086 0.000 3.380 253 V HA 0.750 4.881 4.120 0.017 0.000 0.307 253 V C 0.247 176.403 176.094 0.102 0.000 1.434 253 V CA -0.125 62.244 62.300 0.117 0.000 1.075 253 V CB -0.362 31.578 31.823 0.195 0.000 0.954 253 V HN 0.686 nan 8.190 nan 0.000 0.444 254 A N 0.713 123.580 122.820 0.079 0.000 2.562 254 A HA 0.774 5.105 4.320 0.017 0.000 0.305 254 A C -1.170 176.436 177.584 0.037 0.000 1.059 254 A CA -0.395 51.675 52.037 0.055 0.000 0.835 254 A CB 1.108 20.133 19.000 0.041 0.000 1.299 254 A HN 0.262 nan 8.150 nan 0.000 0.392 255 M N 1.472 121.086 119.600 0.024 0.000 2.619 255 M HA 0.649 5.139 4.480 0.017 0.000 0.297 255 M C -0.682 175.621 176.300 0.005 0.000 1.229 255 M CA -0.490 54.815 55.300 0.008 0.000 0.860 255 M CB 2.586 35.191 32.600 0.008 0.000 1.741 255 M HN 0.699 nan 8.290 nan 0.000 0.462 256 E N 2.860 123.051 120.200 -0.014 0.000 2.934 256 E HA 0.106 4.466 4.350 0.017 0.000 0.343 256 E C -1.475 175.106 176.600 -0.032 0.000 1.148 256 E CA -0.051 56.349 56.400 -0.001 0.000 0.803 256 E CB 1.000 30.714 29.700 0.025 0.000 1.541 256 E HN 0.807 nan 8.360 nan 0.000 0.380 257 E N 0.737 120.924 120.200 -0.020 0.000 2.354 257 E HA 0.625 4.986 4.350 0.017 0.000 0.269 257 E C -0.560 176.046 176.600 0.009 0.000 1.036 257 E CA -0.621 55.760 56.400 -0.032 0.000 0.876 257 E CB 1.592 31.278 29.700 -0.023 0.000 1.009 257 E HN 0.221 nan 8.360 nan 0.000 0.416 258 A N 2.845 125.673 122.820 0.014 0.000 2.449 258 A HA 0.249 4.579 4.320 0.017 0.000 0.302 258 A C -0.535 177.073 177.584 0.039 0.000 1.048 258 A CA -0.901 51.182 52.037 0.077 0.000 0.708 258 A CB 1.484 20.617 19.000 0.222 0.000 1.274 258 A HN 0.681 nan 8.150 nan 0.000 0.410 259 D N 1.712 122.133 120.400 0.036 0.000 2.494 259 D HA 0.029 4.679 4.640 0.017 0.000 0.249 259 D C -0.475 175.826 176.300 0.002 0.000 1.223 259 D CA 0.505 54.510 54.000 0.008 0.000 0.865 259 D CB 0.020 40.826 40.800 0.010 0.000 0.974 259 D HN 0.437 nan 8.370 nan 0.000 0.491 260 D N 0.583 120.987 120.400 0.006 0.000 2.458 260 D HA 0.011 4.661 4.640 0.017 0.000 0.243 260 D C 0.499 176.692 176.300 -0.178 0.000 1.146 260 D CA 0.726 54.705 54.000 -0.036 0.000 0.877 260 D CB 1.192 41.987 40.800 -0.009 0.000 1.176 260 D HN -0.118 nan 8.370 nan 0.000 0.461 261 T N 1.165 115.637 114.554 -0.136 0.000 2.895 261 T HA 0.452 4.812 4.350 0.017 0.000 0.283 261 T C -0.413 174.179 174.700 -0.180 0.000 1.014 261 T CA -0.602 61.414 62.100 -0.139 0.000 1.037 261 T CB 1.277 70.119 68.868 -0.042 0.000 1.006 261 T HN 0.006 nan 8.240 nan 0.000 0.468 262 V N 3.010 122.825 119.914 -0.164 0.000 2.419 262 V HA 0.660 4.791 4.120 0.017 0.000 0.287 262 V C 0.373 176.449 176.094 -0.031 0.000 1.017 262 V CA -1.178 61.067 62.300 -0.092 0.000 0.844 262 V CB 1.055 32.784 31.823 -0.156 0.000 1.011 262 V HN 1.090 nan 8.190 nan 0.000 0.429 263 A N 6.835 129.661 122.820 0.010 0.000 2.313 263 A HA 0.750 5.080 4.320 0.017 0.000 0.261 263 A C -2.518 175.073 177.584 0.013 0.000 1.090 263 A CA -1.397 50.645 52.037 0.008 0.000 0.807 263 A CB 0.005 19.017 19.000 0.019 0.000 1.055 263 A HN 0.629 nan 8.150 nan 0.000 0.492 264 P HA 0.197 nan 4.420 nan 0.000 0.267 264 P C 0.134 177.448 177.300 0.023 0.000 1.205 264 P CA 0.899 64.005 63.100 0.011 0.000 0.765 264 P CB 0.849 32.549 31.700 0.000 0.000 0.828 265 S N -0.064 115.656 115.700 0.033 0.000 3.382 265 S HA -0.131 4.349 4.470 0.017 0.000 0.293 265 S C 0.387 175.013 174.600 0.043 0.000 1.262 265 S CA 1.335 59.558 58.200 0.038 0.000 0.969 265 S CB -2.114 61.104 63.200 0.030 0.000 1.136 265 S HN 0.738 nan 8.310 nan 0.000 0.635 266 S N 0.298 116.027 115.700 0.048 0.000 2.677 266 S HA 0.819 5.299 4.470 0.017 0.000 0.304 266 S C -0.258 174.382 174.600 0.066 0.000 1.108 266 S CA -0.282 57.951 58.200 0.055 0.000 0.944 266 S CB 2.036 65.269 63.200 0.055 0.000 1.127 266 S HN 0.529 nan 8.310 nan 0.000 0.511 267 T N -0.428 114.161 114.554 0.059 0.000 2.794 267 T HA 0.663 5.024 4.350 0.017 0.000 0.280 267 T C -0.851 173.855 174.700 0.011 0.000 0.987 267 T CA -0.561 61.556 62.100 0.028 0.000 0.993 267 T CB 0.517 69.408 68.868 0.039 0.000 0.939 267 T HN 0.564 nan 8.240 nan 0.000 0.449 268 F N 1.727 121.553 119.950 -0.207 0.000 2.497 268 F HA 0.743 5.280 4.527 0.017 0.000 0.331 268 F C -0.530 175.098 175.800 -0.286 0.000 1.060 268 F CA -0.727 57.168 58.000 -0.175 0.000 0.989 268 F CB 1.568 40.512 39.000 -0.092 0.000 1.245 268 F HN 0.945 nan 8.300 nan 0.000 0.486 269 C N 4.715 123.304 119.300 -1.185 0.000 3.113 269 C HA 0.685 5.155 4.460 0.017 0.000 0.376 269 C C -1.315 173.208 174.990 -0.778 0.000 1.077 269 C CA -0.672 57.961 59.018 -0.643 0.000 1.253 269 C CB 0.864 28.420 27.740 -0.307 0.000 1.637 269 C HN 1.022 nan 8.230 nan 0.000 0.535 270 K N 3.412 123.634 120.400 -0.298 0.000 2.660 270 K HA 0.631 4.961 4.320 0.017 0.000 0.285 270 K C -2.099 174.404 176.600 -0.162 0.000 0.997 270 K CA -0.554 55.568 56.287 -0.276 0.000 0.861 270 K CB 1.677 34.004 32.500 -0.289 0.000 1.469 270 K HN 0.453 nan 8.250 nan 0.000 0.395 271 V N 3.436 123.182 119.914 -0.281 0.000 2.407 271 V HA 0.443 4.573 4.120 0.017 0.000 0.291 271 V C -1.263 174.658 176.094 -0.288 0.000 1.018 271 V CA -0.640 61.562 62.300 -0.163 0.000 0.842 271 V CB 0.878 32.646 31.823 -0.092 0.000 0.996 271 V HN 0.573 nan 8.190 nan 0.000 0.426 272 Y N 1.883 122.188 120.300 0.009 0.000 2.453 272 Y HA 0.653 5.213 4.550 0.017 0.000 0.326 272 Y C 0.809 176.687 175.900 -0.036 0.000 1.186 272 Y CA -0.701 57.398 58.100 -0.002 0.000 1.200 272 Y CB 1.842 40.307 38.460 0.008 0.000 1.247 272 Y HN 0.457 nan 8.280 nan 0.000 0.482 273 T N 4.173 118.791 114.554 0.107 0.000 2.847 273 T HA 0.529 4.889 4.350 0.017 0.000 0.291 273 T C -0.734 173.957 174.700 -0.014 0.000 0.998 273 T CA -0.648 61.456 62.100 0.007 0.000 0.967 273 T CB 0.220 69.077 68.868 -0.018 0.000 0.954 273 T HN 0.317 nan 8.240 nan 0.000 0.441 274 L N 2.459 123.633 121.223 -0.082 0.000 2.322 274 L HA 0.741 5.092 4.340 0.017 0.000 0.269 274 L C -0.063 176.702 176.870 -0.174 0.000 1.012 274 L CA -0.948 53.834 54.840 -0.097 0.000 0.815 274 L CB 2.177 44.178 42.059 -0.097 0.000 1.295 274 L HN 0.563 nan 8.230 nan 0.000 0.438 275 T N 1.733 116.198 114.554 -0.149 0.000 3.089 275 T HA 0.288 4.648 4.350 0.017 0.000 0.340 275 T C -2.605 171.976 174.700 -0.198 0.000 1.008 275 T CA -0.879 61.070 62.100 -0.252 0.000 1.096 275 T CB 1.365 70.073 68.868 -0.266 0.000 1.024 275 T HN 0.342 nan 8.240 nan 0.000 0.477 276 P HA 0.399 nan 4.420 nan 0.000 0.276 276 P C -1.063 176.233 177.300 -0.006 0.000 1.264 276 P CA -0.214 62.871 63.100 -0.025 0.000 0.769 276 P CB 0.336 32.050 31.700 0.024 0.000 0.840 277 F N 2.835 122.813 119.950 0.046 0.000 2.562 277 F HA 0.088 4.625 4.527 0.017 0.000 0.319 277 F C 1.336 177.157 175.800 0.035 0.000 1.154 277 F CA -1.105 56.919 58.000 0.039 0.000 0.931 277 F CB 2.457 41.473 39.000 0.027 0.000 1.198 277 F HN 0.083 nan 8.300 nan 0.000 0.444 278 L N 4.626 126.001 121.223 0.254 0.000 2.127 278 L HA -0.141 4.209 4.340 0.017 0.000 0.211 278 L C 2.228 179.124 176.870 0.043 0.000 1.089 278 L CA 2.370 57.275 54.840 0.109 0.000 0.757 278 L CB -0.689 41.405 42.059 0.058 0.000 0.899 278 L HN 0.724 nan 8.230 nan 0.000 0.434 279 A N -0.021 122.784 122.820 -0.025 0.000 1.917 279 A HA -0.262 4.068 4.320 0.017 0.000 0.219 279 A C 1.795 179.370 177.584 -0.015 0.000 1.182 279 A CA 2.127 54.116 52.037 -0.081 0.000 0.633 279 A CB -0.927 17.935 19.000 -0.229 0.000 0.819 279 A HN 0.767 nan 8.150 nan 0.000 0.448 280 N N -0.617 118.109 118.700 0.043 0.000 2.362 280 N HA 0.054 4.804 4.740 0.017 0.000 0.204 280 N C 0.015 175.559 175.510 0.056 0.000 1.166 280 N CA 0.532 53.616 53.050 0.056 0.000 0.831 280 N CB -0.039 38.505 38.487 0.094 0.000 1.008 280 N HN 0.670 nan 8.380 nan 0.000 0.472 281 N N -0.105 118.624 118.700 0.049 0.000 2.011 281 N HA 0.141 4.892 4.740 0.017 0.000 0.228 281 N C 1.073 176.596 175.510 0.022 0.000 1.378 281 N CA -0.413 52.662 53.050 0.043 0.000 0.852 281 N CB 0.670 39.197 38.487 0.066 0.000 1.111 281 N HN 0.012 nan 8.380 nan 0.000 0.497 282 R N 1.821 122.327 120.500 0.011 0.000 2.133 282 R HA -0.194 4.156 4.340 0.017 0.000 0.245 282 R C 0.677 176.973 176.300 -0.008 0.000 1.137 282 R CA 1.524 57.621 56.100 -0.005 0.000 0.947 282 R CB -0.474 29.817 30.300 -0.016 0.000 0.865 282 R HN 0.415 nan 8.270 nan 0.000 0.437 283 E N 0.837 121.034 120.200 -0.005 0.000 2.520 283 E HA -0.055 4.305 4.350 0.017 0.000 0.201 283 E C 0.427 177.025 176.600 -0.003 0.000 1.122 283 E CA 0.288 56.685 56.400 -0.006 0.000 0.896 283 E CB 0.077 29.775 29.700 -0.004 0.000 0.891 283 E HN 0.208 nan 8.360 nan 0.000 0.533 284 K N 0.621 121.020 120.400 -0.001 0.000 2.210 284 K HA 0.359 4.689 4.320 0.017 0.000 0.236 284 K C -0.406 176.187 176.600 -0.011 0.000 1.016 284 K CA -0.666 55.620 56.287 -0.000 0.000 0.913 284 K CB 0.952 33.457 32.500 0.009 0.000 1.141 284 K HN -0.194 nan 8.250 nan 0.000 0.462 285 R N -0.671 119.821 120.500 -0.013 0.000 2.629 285 R HA 0.323 4.673 4.340 0.017 0.000 0.266 285 R C -0.196 176.083 176.300 -0.034 0.000 1.051 285 R CA -0.047 56.033 56.100 -0.033 0.000 0.895 285 R CB 1.275 31.558 30.300 -0.029 0.000 1.246 285 R HN 0.923 nan 8.270 nan 0.000 0.459 286 G N 0.104 108.836 108.800 -0.114 0.000 2.284 286 G HA2 -0.221 3.749 3.960 0.017 0.000 0.201 286 G HA3 -0.221 3.749 3.960 0.017 0.000 0.201 286 G C -0.233 174.506 174.900 -0.269 0.000 0.998 286 G CA 0.117 45.099 45.100 -0.195 0.000 0.651 286 G HN 0.368 nan 8.290 nan 0.000 0.489 287 L N 0.125 121.265 121.223 -0.139 0.000 2.454 287 L HA 0.959 5.310 4.340 0.017 0.000 0.256 287 L C 0.516 177.321 176.870 -0.108 0.000 1.136 287 L CA -0.997 53.785 54.840 -0.098 0.000 0.804 287 L CB 0.275 42.318 42.059 -0.027 0.000 1.181 287 L HN 0.924 nan 8.230 nan 0.000 0.469 288 A N 1.926 124.715 122.820 -0.052 0.000 2.292 288 A HA 0.824 5.154 4.320 0.017 0.000 0.319 288 A C -0.443 177.166 177.584 0.041 0.000 1.206 288 A CA -0.546 51.480 52.037 -0.017 0.000 0.835 288 A CB 0.227 19.233 19.000 0.009 0.000 1.164 288 A HN 0.740 nan 8.150 nan 0.000 0.505 289 L N 1.008 122.249 121.223 0.029 0.000 2.286 289 L HA 0.471 4.822 4.340 0.017 0.000 0.265 289 L C 0.311 177.219 176.870 0.064 0.000 1.012 289 L CA -0.950 53.918 54.840 0.046 0.000 0.818 289 L CB 1.680 43.746 42.059 0.013 0.000 1.337 289 L HN 0.808 nan 8.230 nan 0.000 0.438 290 D N -0.730 119.711 120.400 0.068 0.000 2.336 290 D HA 0.308 4.958 4.640 0.017 0.000 0.228 290 D C 0.370 176.717 176.300 0.078 0.000 1.120 290 D CA 0.104 54.158 54.000 0.089 0.000 0.839 290 D CB 0.750 41.614 40.800 0.106 0.000 0.932 290 D HN 0.638 nan 8.370 nan 0.000 0.509 291 G N -0.516 108.320 108.800 0.059 0.000 2.348 291 G HA2 0.252 4.222 3.960 0.017 0.000 0.296 291 G HA3 0.252 4.222 3.960 0.017 0.000 0.296 291 G C -1.439 173.470 174.900 0.014 0.000 1.258 291 G CA -1.028 44.114 45.100 0.070 0.000 0.868 291 G HN 0.079 nan 8.290 nan 0.000 0.488 292 K N 0.103 120.490 120.400 -0.022 0.000 2.098 292 K HA 0.537 4.867 4.320 0.017 0.000 0.257 292 K C 1.012 177.526 176.600 -0.143 0.000 0.999 292 K CA -0.807 55.386 56.287 -0.156 0.000 0.924 292 K CB 2.204 34.480 32.500 -0.374 0.000 1.028 292 K HN 0.279 nan 8.250 nan 0.000 0.466 293 L N 1.731 122.875 121.223 -0.131 0.000 2.027 293 L HA -0.229 4.121 4.340 0.017 0.000 0.206 293 L C 2.541 179.357 176.870 -0.090 0.000 1.074 293 L CA 1.673 56.461 54.840 -0.087 0.000 0.745 293 L CB -0.429 41.586 42.059 -0.074 0.000 0.898 293 L HN 0.744 nan 8.230 nan 0.000 0.433 294 K N -0.509 119.802 120.400 -0.148 0.000 2.160 294 K HA -0.189 4.142 4.320 0.017 0.000 0.206 294 K C 0.311 176.901 176.600 -0.016 0.000 1.047 294 K CA 1.071 57.295 56.287 -0.105 0.000 0.930 294 K CB -0.712 31.705 32.500 -0.138 0.000 0.720 294 K HN 0.401 nan 8.250 nan 0.000 0.450 295 H N 0.991 120.044 119.070 -0.029 0.000 2.848 295 H HA 0.008 4.575 4.556 0.017 0.000 0.341 295 H C 0.919 176.224 175.328 -0.037 0.000 1.060 295 H CA -0.292 55.735 56.048 -0.036 0.000 1.444 295 H CB 1.419 31.157 29.762 -0.041 0.000 1.446 295 H HN 0.322 nan 8.280 nan 0.000 0.583 296 E N 2.284 122.537 120.200 0.089 0.000 2.107 296 E HA -0.175 4.185 4.350 0.017 0.000 0.191 296 E C 0.848 177.455 176.600 0.012 0.000 0.982 296 E CA 0.980 57.395 56.400 0.025 0.000 0.809 296 E CB 0.162 29.864 29.700 0.004 0.000 0.756 296 E HN 0.774 nan 8.360 nan 0.000 0.459 297 D N 0.497 120.902 120.400 0.010 0.000 2.346 297 D HA -0.039 4.612 4.640 0.017 0.000 0.248 297 D C -0.288 176.029 176.300 0.029 0.000 1.173 297 D CA 0.152 54.156 54.000 0.006 0.000 0.878 297 D CB -0.215 40.566 40.800 -0.031 0.000 0.919 297 D HN -0.123 nan 8.370 nan 0.000 0.513 298 T N 0.587 115.161 114.554 0.032 0.000 2.875 298 T HA 0.329 4.689 4.350 0.017 0.000 0.284 298 T C 0.214 174.900 174.700 -0.024 0.000 0.995 298 T CA -0.686 61.429 62.100 0.026 0.000 1.060 298 T CB 1.711 70.605 68.868 0.043 0.000 0.967 298 T HN 0.067 nan 8.240 nan 0.000 0.476 299 N N 0.920 119.575 118.700 -0.075 0.000 3.091 299 N HA 0.519 5.269 4.740 0.017 0.000 0.329 299 N C -0.693 174.755 175.510 -0.103 0.000 1.430 299 N CA -0.756 52.179 53.050 -0.191 0.000 0.755 299 N CB 1.228 39.305 38.487 -0.685 0.000 1.626 299 N HN 0.355 nan 8.380 nan 0.000 0.614 300 L N 1.257 122.432 121.223 -0.080 0.000 2.417 300 L HA 0.354 4.705 4.340 0.017 0.000 0.268 300 L C 0.897 177.879 176.870 0.187 0.000 1.158 300 L CA -0.592 54.319 54.840 0.117 0.000 0.819 300 L CB 0.567 42.764 42.059 0.231 0.000 1.112 300 L HN 0.543 nan 8.230 nan 0.000 0.458 301 A N 2.149 125.110 122.820 0.235 0.000 2.498 301 A HA 0.331 4.662 4.320 0.017 0.000 0.239 301 A C 0.460 178.285 177.584 0.401 0.000 1.068 301 A CA -0.258 51.935 52.037 0.259 0.000 0.766 301 A CB 0.040 19.152 19.000 0.187 0.000 1.003 301 A HN 0.782 nan 8.150 nan 0.000 0.497 302 S N 1.692 117.612 115.700 0.367 0.000 2.669 302 S HA 0.493 4.973 4.470 0.017 0.000 0.270 302 S C 0.301 175.078 174.600 0.294 0.000 1.225 302 S CA -0.534 57.869 58.200 0.339 0.000 0.991 302 S CB 0.743 64.110 63.200 0.278 0.000 0.987 302 S HN 0.689 nan 8.310 nan 0.000 0.552 303 S N 1.603 117.445 115.700 0.237 0.000 2.516 303 S HA 0.169 4.649 4.470 0.017 0.000 0.282 303 S C 0.144 174.816 174.600 0.120 0.000 1.286 303 S CA -0.300 58.006 58.200 0.177 0.000 1.066 303 S CB -0.131 63.139 63.200 0.116 0.000 0.884 303 S HN 0.689 nan 8.310 nan 0.000 0.491 304 T N 5.577 120.191 114.554 0.100 0.000 2.769 304 T HA 0.190 4.550 4.350 0.017 0.000 0.293 304 T C 0.379 175.116 174.700 0.062 0.000 0.931 304 T CA -0.062 62.088 62.100 0.083 0.000 1.139 304 T CB -0.221 68.691 68.868 0.073 0.000 0.881 304 T HN 0.343 nan 8.240 nan 0.000 0.532 305 L N 5.301 126.562 121.223 0.064 0.000 2.399 305 L HA 0.770 5.121 4.340 0.017 0.000 0.266 305 L C -0.001 176.895 176.870 0.044 0.000 1.114 305 L CA -0.885 53.985 54.840 0.050 0.000 0.804 305 L CB 0.838 42.930 42.059 0.055 0.000 1.146 305 L HN 0.588 nan 8.230 nan 0.000 0.451 306 L N 0.649 121.892 121.223 0.034 0.000 2.902 306 L HA 0.530 4.880 4.340 0.017 0.000 0.261 306 L C -1.523 175.361 176.870 0.023 0.000 0.928 306 L CA -0.883 53.974 54.840 0.029 0.000 1.024 306 L CB 1.611 43.686 42.059 0.026 0.000 1.629 306 L HN 0.637 nan 8.230 nan 0.000 0.478 307 R N 2.333 122.847 120.500 0.023 0.000 2.515 307 R HA 0.579 4.929 4.340 0.017 0.000 0.291 307 R C -1.330 174.980 176.300 0.017 0.000 1.046 307 R CA -0.763 55.348 56.100 0.019 0.000 0.914 307 R CB 2.172 32.485 30.300 0.021 0.000 1.191 307 R HN 0.821 nan 8.270 nan 0.000 0.435 308 E N 0.899 121.107 120.200 0.013 0.000 7.535 308 E HA -0.201 4.159 4.350 0.017 0.000 0.448 308 E C 0.228 176.835 176.600 0.012 0.000 0.360 308 E CA 0.856 57.263 56.400 0.011 0.000 0.661 308 E CB -0.219 29.488 29.700 0.012 0.000 0.961 308 E HN 1.060 nan 8.360 nan 0.000 0.270 309 G N 1.386 110.192 108.800 0.010 0.000 2.422 309 G HA2 -0.139 3.832 3.960 0.017 0.000 0.301 309 G HA3 -0.139 3.832 3.960 0.017 0.000 0.301 309 G C 0.189 175.096 174.900 0.012 0.000 0.981 309 G CA 0.718 45.824 45.100 0.010 0.000 0.994 309 G HN 0.964 nan 8.290 nan 0.000 0.514 310 A N -0.299 122.528 122.820 0.012 0.000 2.305 310 A HA 0.671 5.002 4.320 0.017 0.000 0.322 310 A C 0.324 177.914 177.584 0.011 0.000 1.187 310 A CA -0.334 51.711 52.037 0.014 0.000 0.825 310 A CB 0.614 19.624 19.000 0.017 0.000 1.164 310 A HN 0.590 nan 8.150 nan 0.000 0.498 311 N N 1.686 120.394 118.700 0.013 0.000 2.401 311 N HA 0.112 4.863 4.740 0.017 0.000 0.255 311 N C 1.072 176.586 175.510 0.007 0.000 1.110 311 N CA -0.326 52.729 53.050 0.009 0.000 0.949 311 N CB 0.468 38.961 38.487 0.011 0.000 1.110 311 N HN 0.740 nan 8.380 nan 0.000 0.490 312 R N 3.101 123.602 120.500 0.001 0.000 2.073 312 R HA -0.081 4.269 4.340 0.017 0.000 0.229 312 R C 1.205 177.498 176.300 -0.011 0.000 1.120 312 R CA 1.280 57.379 56.100 -0.001 0.000 0.967 312 R CB 0.143 30.441 30.300 -0.004 0.000 0.862 312 R HN 0.698 nan 8.270 nan 0.000 0.436 313 E N 0.511 120.697 120.200 -0.023 0.000 2.058 313 E HA -0.219 4.141 4.350 0.017 0.000 0.194 313 E C 2.005 178.572 176.600 -0.054 0.000 0.997 313 E CA 1.325 57.696 56.400 -0.049 0.000 0.801 313 E CB -0.170 29.501 29.700 -0.048 0.000 0.746 313 E HN 0.387 nan 8.360 nan 0.000 0.450 314 I N 1.218 121.775 120.570 -0.022 0.000 2.502 314 I HA -0.283 3.898 4.170 0.017 0.000 0.258 314 I C 2.002 178.123 176.117 0.005 0.000 1.172 314 I CA 0.944 62.241 61.300 -0.005 0.000 1.430 314 I CB -0.091 37.917 38.000 0.014 0.000 1.086 314 I HN 0.166 nan 8.210 nan 0.000 0.440 315 L N -0.349 120.879 121.223 0.009 0.000 2.478 315 L HA 0.056 4.407 4.340 0.017 0.000 0.223 315 L C 1.799 178.704 176.870 0.058 0.000 1.140 315 L CA 0.683 55.548 54.840 0.042 0.000 0.842 315 L CB -0.571 41.517 42.059 0.048 0.000 0.953 315 L HN 0.509 nan 8.230 nan 0.000 0.452 316 G N 1.092 109.877 108.800 -0.025 0.000 4.951 316 G HA2 -0.315 3.655 3.960 0.017 0.000 0.295 316 G HA3 -0.315 3.655 3.960 0.017 0.000 0.295 316 G C 0.194 175.126 174.900 0.053 0.000 1.540 316 G CA 0.054 45.114 45.100 -0.068 0.000 1.044 316 G HN 0.162 nan 8.290 nan 0.000 0.731 317 I N 1.474 122.153 120.570 0.182 0.000 2.389 317 I HA 0.531 4.711 4.170 0.017 0.000 0.288 317 I C -0.612 175.576 176.117 0.119 0.000 0.999 317 I CA -0.824 60.580 61.300 0.174 0.000 1.129 317 I CB 1.723 39.849 38.000 0.210 0.000 1.288 317 I HN 0.210 nan 8.210 nan 0.000 0.444 318 I N 7.350 127.974 120.570 0.089 0.000 2.342 318 I HA 0.299 4.479 4.170 0.017 0.000 0.291 318 I C -0.108 176.046 176.117 0.061 0.000 1.010 318 I CA -0.219 61.121 61.300 0.067 0.000 1.308 318 I CB 1.532 39.558 38.000 0.043 0.000 1.400 318 I HN 0.173 nan 8.210 nan 0.000 0.488 319 V N 5.620 125.566 119.914 0.053 0.000 2.604 319 V HA 0.832 4.962 4.120 0.017 0.000 0.305 319 V C -0.278 175.805 176.094 -0.019 0.000 1.043 319 V CA -0.547 61.761 62.300 0.014 0.000 0.888 319 V CB 1.751 33.605 31.823 0.051 0.000 0.995 319 V HN 0.828 nan 8.190 nan 0.000 0.429 320 S N 3.051 118.676 115.700 -0.126 0.000 2.579 320 S HA 0.848 5.328 4.470 0.017 0.000 0.272 320 S C -1.649 172.746 174.600 -0.342 0.000 1.141 320 S CA -0.782 57.339 58.200 -0.132 0.000 0.843 320 S CB 1.788 64.928 63.200 -0.100 0.000 1.122 320 S HN 0.440 nan 8.310 nan 0.000 0.468 321 Y N 0.147 120.333 120.300 -0.190 0.000 2.562 321 Y HA 0.778 5.338 4.550 0.017 0.000 0.343 321 Y C 0.194 175.922 175.900 -0.286 0.000 1.025 321 Y CA -0.790 57.118 58.100 -0.319 0.000 1.082 321 Y CB 2.210 40.109 38.460 -0.934 0.000 1.264 321 Y HN 0.721 nan 8.280 nan 0.000 0.478 322 K N 0.744 121.224 120.400 0.134 0.000 2.546 322 K HA 0.613 4.943 4.320 0.017 0.000 0.264 322 K C -1.980 174.866 176.600 0.410 0.000 0.937 322 K CA -0.842 55.596 56.287 0.253 0.000 0.833 322 K CB 2.943 35.554 32.500 0.185 0.000 1.378 322 K HN 0.327 nan 8.250 nan 0.000 0.432 323 V N 2.668 122.813 119.914 0.384 0.000 2.398 323 V HA 0.358 4.488 4.120 0.017 0.000 0.286 323 V C -0.452 175.731 176.094 0.148 0.000 1.026 323 V CA -0.591 61.862 62.300 0.256 0.000 0.868 323 V CB 1.528 33.445 31.823 0.158 0.000 0.982 323 V HN 0.598 nan 8.190 nan 0.000 0.443 324 K N 4.129 124.591 120.400 0.103 0.000 2.292 324 K HA 0.752 5.083 4.320 0.017 0.000 0.257 324 K C -1.586 175.021 176.600 0.011 0.000 0.940 324 K CA -0.475 55.849 56.287 0.062 0.000 0.811 324 K CB 1.990 34.532 32.500 0.069 0.000 1.120 324 K HN 0.467 nan 8.250 nan 0.000 0.428 325 V N 4.082 123.994 119.914 -0.004 0.000 2.555 325 V HA 0.472 4.602 4.120 0.017 0.000 0.302 325 V C -0.673 175.398 176.094 -0.038 0.000 1.038 325 V CA -0.759 61.514 62.300 -0.044 0.000 0.887 325 V CB 1.648 33.450 31.823 -0.036 0.000 0.991 325 V HN 0.791 nan 8.190 nan 0.000 0.434 326 K N 4.268 124.631 120.400 -0.062 0.000 2.501 326 K HA 0.708 5.039 4.320 0.017 0.000 0.252 326 K C -1.935 174.630 176.600 -0.059 0.000 0.934 326 K CA -0.697 55.563 56.287 -0.044 0.000 0.797 326 K CB 1.972 34.453 32.500 -0.031 0.000 1.270 326 K HN 0.614 nan 8.250 nan 0.000 0.431 327 L N 3.686 124.887 121.223 -0.037 0.000 2.322 327 L HA 0.485 4.835 4.340 0.017 0.000 0.281 327 L C -0.592 176.266 176.870 -0.020 0.000 1.014 327 L CA -1.331 53.482 54.840 -0.044 0.000 0.815 327 L CB 1.920 43.961 42.059 -0.030 0.000 1.247 327 L HN 0.304 nan 8.230 nan 0.000 0.421 328 V N 4.551 124.443 119.914 -0.037 0.000 2.348 328 V HA 0.246 4.376 4.120 0.017 0.000 0.270 328 V C 0.060 176.134 176.094 -0.033 0.000 1.037 328 V CA -0.416 61.869 62.300 -0.025 0.000 0.872 328 V CB 1.710 33.513 31.823 -0.033 0.000 1.002 328 V HN 0.427 nan 8.190 nan 0.000 0.464 329 V N 5.118 125.022 119.914 -0.017 0.000 2.347 329 V HA 0.356 4.487 4.120 0.017 0.000 0.280 329 V C 0.537 176.569 176.094 -0.105 0.000 1.021 329 V CA 0.088 62.352 62.300 -0.058 0.000 0.847 329 V CB 1.770 33.574 31.823 -0.032 0.000 0.990 329 V HN 0.890 nan 8.190 nan 0.000 0.444 341 S N 2.944 118.712 115.700 0.113 0.000 4.237 341 S HA -0.106 4.375 4.470 0.017 0.000 0.446 341 S C -0.961 173.716 174.600 0.128 0.000 0.818 341 S CA 1.180 59.446 58.200 0.109 0.000 1.265 341 S CB -1.110 62.159 63.200 0.114 0.000 2.027 341 S HN 0.688 nan 8.310 nan 0.000 0.438 342 D N 1.482 121.926 120.400 0.073 0.000 2.368 342 D HA 0.415 5.065 4.640 0.017 0.000 0.240 342 D C 0.333 176.668 176.300 0.059 0.000 1.169 342 D CA -0.463 53.575 54.000 0.063 0.000 0.906 342 D CB 0.405 41.221 40.800 0.026 0.000 1.187 342 D HN 0.287 nan 8.370 nan 0.000 0.435 343 V N -0.356 119.591 119.914 0.054 0.000 2.513 343 V HA 0.811 4.941 4.120 0.017 0.000 0.299 343 V C 0.135 176.233 176.094 0.007 0.000 1.035 343 V CA -0.754 61.561 62.300 0.025 0.000 0.889 343 V CB 0.853 32.697 31.823 0.035 0.000 0.988 343 V HN 0.839 nan 8.190 nan 0.000 0.440 344 A N 3.694 126.513 122.820 -0.003 0.000 2.609 344 A HA 0.995 5.325 4.320 0.017 0.000 0.291 344 A C -0.869 176.712 177.584 -0.005 0.000 1.096 344 A CA -0.316 51.718 52.037 -0.005 0.000 0.684 344 A CB 2.193 21.193 19.000 0.001 0.000 1.282 344 A HN 1.706 nan 8.150 nan 0.000 0.412 345 V N -1.878 118.035 119.914 -0.001 0.000 3.167 345 V HA 0.990 5.120 4.120 0.017 0.000 0.310 345 V C -0.968 175.140 176.094 0.023 0.000 1.207 345 V CA -0.526 61.778 62.300 0.006 0.000 1.059 345 V CB 1.773 33.595 31.823 -0.001 0.000 1.079 345 V HN 1.349 nan 8.190 nan 0.000 0.446 346 E N 1.336 121.555 120.200 0.032 0.000 2.335 346 E HA 0.684 5.044 4.350 0.017 0.000 0.280 346 E C -2.153 174.485 176.600 0.064 0.000 0.918 346 E CA -0.994 55.439 56.400 0.056 0.000 0.765 346 E CB 2.252 31.987 29.700 0.057 0.000 1.218 346 E HN 0.608 nan 8.360 nan 0.000 0.425 347 L N 2.122 123.406 121.223 0.102 0.000 2.362 347 L HA 0.594 4.944 4.340 0.017 0.000 0.275 347 L C -2.445 174.542 176.870 0.195 0.000 0.998 347 L CA -1.924 52.988 54.840 0.120 0.000 0.820 347 L CB 1.664 43.793 42.059 0.117 0.000 1.270 347 L HN 0.458 nan 8.230 nan 0.000 0.415 348 P HA 0.438 nan 4.420 nan 0.000 0.290 348 P C -1.324 176.135 177.300 0.266 0.000 1.276 348 P CA -0.327 62.864 63.100 0.151 0.000 0.808 348 P CB 1.257 32.981 31.700 0.040 0.000 0.966 349 F N -0.822 119.196 119.950 0.113 0.000 2.664 349 F HA 0.759 5.297 4.527 0.017 0.000 0.329 349 F C -0.877 174.991 175.800 0.113 0.000 1.090 349 F CA -1.099 56.970 58.000 0.115 0.000 0.978 349 F CB 0.788 39.903 39.000 0.191 0.000 1.378 349 F HN 0.040 nan 8.300 nan 0.000 0.495 350 T N 2.940 117.629 114.554 0.225 0.000 2.779 350 T HA 0.543 4.904 4.350 0.017 0.000 0.280 350 T C -1.244 173.499 174.700 0.072 0.000 0.987 350 T CA -0.322 61.812 62.100 0.056 0.000 0.966 350 T CB 1.360 70.233 68.868 0.008 0.000 0.933 350 T HN 0.687 nan 8.240 nan 0.000 0.442 351 L N 5.040 126.237 121.223 -0.044 0.000 2.272 351 L HA 0.608 4.958 4.340 0.017 0.000 0.289 351 L C -0.490 176.298 176.870 -0.137 0.000 1.032 351 L CA -0.137 54.621 54.840 -0.135 0.000 0.810 351 L CB 0.468 42.291 42.059 -0.394 0.000 1.205 351 L HN 0.585 nan 8.230 nan 0.000 0.422 352 M N 2.672 122.122 119.600 -0.249 0.000 2.821 352 M HA 0.360 4.851 4.480 0.017 0.000 0.294 352 M C -0.884 175.361 176.300 -0.091 0.000 1.195 352 M CA -0.766 54.472 55.300 -0.104 0.000 0.784 352 M CB 1.596 34.143 32.600 -0.087 0.000 1.755 352 M HN 0.622 nan 8.290 nan 0.000 0.477 353 H N 0.022 119.169 119.070 0.128 0.000 2.472 353 H HA 0.389 4.956 4.556 0.018 0.000 0.338 353 H C -2.372 173.093 175.328 0.228 0.000 1.133 353 H CA -1.136 55.043 56.048 0.218 0.000 1.216 353 H CB 1.755 31.683 29.762 0.276 0.000 1.497 353 H HN 0.178 nan 8.280 nan 0.000 0.500 354 P HA 0.008 nan 4.420 nan 0.000 0.309 354 P C -0.545 176.826 177.300 0.119 0.000 1.423 354 P CA 0.073 63.056 63.100 -0.196 0.000 0.814 354 P CB 0.255 31.835 31.700 -0.199 0.000 1.900 384 D N -1.379 119.005 120.400 -0.026 0.000 2.398 384 D HA 0.666 5.316 4.640 0.017 0.000 0.264 384 D C 0.907 177.182 176.300 -0.043 0.000 1.263 384 D CA 0.823 54.804 54.000 -0.032 0.000 1.037 384 D CB 0.454 41.238 40.800 -0.027 0.000 1.101 384 D HN 0.999 nan 8.370 nan 0.000 0.551 385 D N -1.823 118.545 120.400 -0.054 0.000 2.563 385 D HA 0.418 5.068 4.640 0.017 0.000 0.256 385 D C 1.457 177.693 176.300 -0.106 0.000 1.400 385 D CA 0.443 54.398 54.000 -0.075 0.000 0.800 385 D CB -0.182 40.575 40.800 -0.072 0.000 1.145 385 D HN 0.617 nan 8.370 nan 0.000 0.501 386 I N -0.042 120.476 120.570 -0.086 0.000 4.901 386 I HA -0.354 3.827 4.170 0.017 0.000 0.038 386 I C 1.200 177.229 176.117 -0.146 0.000 0.635 386 I CA 1.797 63.037 61.300 -0.100 0.000 0.244 386 I CB -1.923 35.988 38.000 -0.149 0.000 0.339 386 I HN 1.049 nan 8.210 nan 0.000 0.150 387 V N 1.625 121.370 119.914 -0.282 0.000 4.139 387 V HA -0.225 3.905 4.120 0.017 0.000 0.423 387 V C 0.138 176.156 176.094 -0.127 0.000 0.673 387 V CA 0.351 62.499 62.300 -0.253 0.000 1.778 387 V CB -1.918 29.820 31.823 -0.142 0.000 2.178 387 V HN 0.457 nan 8.190 nan 0.000 0.486 388 F N 1.986 121.938 119.950 0.004 0.000 2.586 388 F HA 0.533 5.071 4.527 0.019 0.000 0.344 388 F C 0.800 176.568 175.800 -0.053 0.000 1.188 388 F CA 0.432 58.434 58.000 0.003 0.000 1.359 388 F CB 0.306 39.359 39.000 0.088 0.000 1.129 388 F HN 0.745 nan 8.300 nan 0.000 0.609 389 E N 0.460 120.741 120.200 0.134 0.000 2.372 389 E HA 0.184 4.544 4.350 0.017 0.000 0.279 389 E C -1.384 175.300 176.600 0.141 0.000 0.946 389 E CA -0.863 55.570 56.400 0.056 0.000 0.769 389 E CB 1.631 31.268 29.700 -0.105 0.000 1.230 389 E HN 0.508 nan 8.360 nan 0.000 0.442 390 D N 1.657 122.148 120.400 0.153 0.000 2.319 390 D HA -0.051 4.600 4.640 0.017 0.000 0.235 390 D C 0.353 176.849 176.300 0.325 0.000 1.304 390 D CA 0.497 54.607 54.000 0.183 0.000 0.894 390 D CB 0.398 41.274 40.800 0.127 0.000 1.183 390 D HN 0.387 nan 8.370 nan 0.000 0.472 391 F N 0.476 120.500 119.950 0.123 0.000 2.500 391 F HA 0.262 4.801 4.527 0.020 0.000 0.285 391 F C 0.926 176.718 175.800 -0.013 0.000 1.088 391 F CA 0.196 58.248 58.000 0.086 0.000 1.432 391 F CB -0.085 38.937 39.000 0.037 0.000 1.131 391 F HN 0.337 nan 8.300 nan 0.000 0.582 392 A N 2.316 125.167 122.820 0.053 0.000 2.608 392 A HA -0.003 4.328 4.320 0.017 0.000 0.239 392 A C 0.339 177.785 177.584 -0.230 0.000 1.018 392 A CA 0.044 52.049 52.037 -0.054 0.000 0.766 392 A CB -0.316 18.702 19.000 0.030 0.000 0.928 392 A HN 0.490 nan 8.150 nan 0.000 0.512 393 R N 1.777 122.048 120.500 -0.382 0.000 2.389 393 R HA 0.139 4.489 4.340 0.017 0.000 0.295 393 R C 0.660 176.814 176.300 -0.243 0.000 1.075 393 R CA -0.179 55.621 56.100 -0.500 0.000 1.005 393 R CB 0.533 30.195 30.300 -1.065 0.000 0.987 393 R HN 0.911 nan 8.270 nan 0.000 0.452 394 Q N 2.979 122.691 119.800 -0.146 0.000 2.369 394 Q HA -0.076 4.274 4.340 0.017 0.000 0.295 394 Q C -0.228 175.785 176.000 0.023 0.000 1.075 394 Q CA 0.539 56.318 55.803 -0.039 0.000 0.941 394 Q CB 0.654 29.376 28.738 -0.027 0.000 1.260 394 Q HN 0.385 nan 8.270 nan 0.000 0.417 395 R N 2.002 122.529 120.500 0.045 0.000 2.606 395 R HA 0.263 4.613 4.340 0.017 0.000 0.249 395 R C 0.411 176.731 176.300 0.034 0.000 1.127 395 R CA -0.707 55.433 56.100 0.067 0.000 1.133 395 R CB 0.138 30.472 30.300 0.056 0.000 1.243 395 R HN 0.562 nan 8.270 nan 0.000 0.558 396 L N 0.802 122.039 121.223 0.023 0.000 2.350 396 L HA 0.078 4.428 4.340 0.017 0.000 0.209 396 L C 1.257 178.125 176.870 -0.003 0.000 1.215 396 L CA 1.681 56.523 54.840 0.003 0.000 2.667 396 L CB -0.190 41.865 42.059 -0.008 0.000 2.466 396 L HN 0.633 nan 8.230 nan 0.000 1.095 397 K N -2.170 118.226 120.400 -0.008 0.000 2.726 397 K HA 0.238 4.568 4.320 0.017 0.000 0.189 397 K C 0.576 177.171 176.600 -0.008 0.000 1.691 397 K CA 0.354 56.636 56.287 -0.008 0.000 1.250 397 K CB -0.189 32.303 32.500 -0.013 0.000 1.705 397 K HN 0.409 nan 8.250 nan 0.000 0.606 398 G N 3.858 112.651 108.800 -0.011 0.000 2.764 398 G HA2 -0.223 3.747 3.960 0.017 0.000 0.264 398 G HA3 -0.223 3.747 3.960 0.017 0.000 0.264 398 G C 0.397 175.292 174.900 -0.009 0.000 0.517 398 G CA 0.479 45.572 45.100 -0.012 0.000 1.109 398 G HN 0.023 nan 8.290 nan 0.000 0.249 399 M N 0.000 119.595 119.600 -0.008 0.000 2.572 399 M HA 0.000 4.490 4.480 0.017 0.000 0.227 399 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 399 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 399 M HN 0.000 nan 8.290 nan 0.000 0.411