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 3e5r_1_O DATA FIRST_RESID 2 DATA SEQUENCE GKIKIGINGF GRIGRLVARV ALQSEDVELV AVNDPFITTD YMTYMFKYDT DATA SEQUENCE VHGQWKHSDI KIKDSKTLLL GEKPVTVFGI RNPDEIPWAE AGAEYVVEST DATA SEQUENCE GVFTDKEKAA AHLKGGAKKV VISAPSKDAP MFVCGVNEDK YTSDIDIVSN DATA SEQUENCE ASCTTNCLAP LAKVIHDNFG IIEGLMTTVH AITATQKTVD GPSSKDWRGG DATA SEQUENCE RAASFNIIPS STGAAKAVGK VLPDLNGKLT GMSFRVPTVD VSVVDLTVRI DATA SEQUENCE EKAASYDAIK SAIKSASEGK LKGIIGYVEE DLVSTDFVGD SRSSIFDAKA DATA SEQUENCE GIALNDNFVK LVAWYDNEWG YSNRVIDLIR HMAKTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.678 3.960 1.196 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 K N -0.435 119.959 120.400 -0.010 0.000 5.333 3 K HA -0.125 4.912 4.320 1.196 0.000 0.821 3 K C -0.385 176.205 176.600 -0.017 0.000 2.144 3 K CA -0.302 55.975 56.287 -0.017 0.000 1.648 3 K CB -0.343 32.151 32.500 -0.010 0.000 3.100 3 K HN 0.315 nan 8.250 nan 0.000 0.215 4 I N 3.780 124.325 120.570 -0.043 0.000 2.436 4 I HA 0.065 4.952 4.170 1.196 0.000 0.289 4 I C 0.514 176.613 176.117 -0.030 0.000 1.083 4 I CA 0.075 61.344 61.300 -0.053 0.000 1.372 4 I CB 0.471 38.375 38.000 -0.160 0.000 1.408 4 I HN 0.193 nan 8.210 nan 0.000 0.516 5 K N 8.089 128.503 120.400 0.023 0.000 2.248 5 K HA 0.563 5.601 4.320 1.196 0.000 0.281 5 K C -0.451 176.175 176.600 0.043 0.000 1.054 5 K CA -0.370 55.936 56.287 0.032 0.000 0.903 5 K CB 1.287 33.816 32.500 0.050 0.000 1.077 5 K HN 0.567 nan 8.250 nan 0.000 0.474 6 I N -1.633 118.938 120.570 0.002 0.000 2.892 6 I HA 0.771 5.658 4.170 1.196 0.000 0.306 6 I C -0.322 175.761 176.117 -0.057 0.000 1.078 6 I CA -0.927 60.352 61.300 -0.035 0.000 1.032 6 I CB 2.414 40.373 38.000 -0.068 0.000 1.229 6 I HN 0.526 nan 8.210 nan 0.000 0.435 7 G N 3.897 112.578 108.800 -0.198 0.000 2.563 7 G HA2 0.750 5.428 3.960 1.196 0.000 0.302 7 G HA3 0.750 5.428 3.960 1.196 0.000 0.302 7 G C -1.371 173.368 174.900 -0.269 0.000 1.301 7 G CA -0.815 44.168 45.100 -0.195 0.000 0.965 7 G HN 0.633 nan 8.290 nan 0.000 0.480 8 I N 1.237 121.814 120.570 0.013 0.000 2.436 8 I HA 0.243 5.131 4.170 1.196 0.000 0.289 8 I C -0.837 175.430 176.117 0.250 0.000 1.010 8 I CA -0.920 60.420 61.300 0.066 0.000 1.098 8 I CB 2.289 40.376 38.000 0.145 0.000 1.266 8 I HN 0.345 nan 8.210 nan 0.000 0.434 9 N N 4.806 123.624 118.700 0.196 0.000 2.457 9 N HA 0.685 6.143 4.740 1.196 0.000 0.250 9 N C -0.335 175.327 175.510 0.254 0.000 0.982 9 N CA 0.368 53.614 53.050 0.326 0.000 0.941 9 N CB 1.272 39.981 38.487 0.371 0.000 1.120 9 N HN 0.902 nan 8.380 nan 0.000 0.505 10 G N 1.903 110.850 108.800 0.244 0.000 2.587 10 G HA2 -0.018 4.659 3.960 1.196 0.000 0.686 10 G HA3 -0.018 4.659 3.960 1.196 0.000 0.686 10 G C -1.166 173.926 174.900 0.320 0.000 1.236 10 G CA -0.760 44.464 45.100 0.207 0.000 0.820 10 G HN 0.440 nan 8.290 nan 0.000 0.645 11 F N 2.089 122.066 119.950 0.046 0.000 2.538 11 F HA 0.546 5.782 4.527 1.183 0.000 0.390 11 F C 0.992 176.820 175.800 0.047 0.000 1.448 11 F CA 0.276 58.305 58.000 0.048 0.000 1.115 11 F CB 0.267 39.286 39.000 0.033 0.000 1.268 11 F HN 0.921 nan 8.300 nan 0.000 0.515 12 G N 0.621 109.442 108.800 0.035 0.000 2.630 12 G HA2 0.203 4.881 3.960 1.196 0.000 0.223 12 G HA3 0.203 4.881 3.960 1.196 0.000 0.223 12 G C 1.001 175.860 174.900 -0.070 0.000 1.434 12 G CA -0.301 44.791 45.100 -0.014 0.000 1.057 12 G HN 0.059 nan 8.290 nan 0.000 0.570 13 R N -0.697 119.800 120.500 -0.006 0.000 2.094 13 R HA -0.089 4.968 4.340 1.196 0.000 0.239 13 R C 2.426 178.742 176.300 0.026 0.000 1.137 13 R CA 0.973 57.083 56.100 0.017 0.000 0.943 13 R CB -0.983 29.360 30.300 0.071 0.000 0.850 13 R HN 0.417 nan 8.270 nan 0.000 0.433 14 I N -0.182 120.422 120.570 0.057 0.000 2.233 14 I HA -0.082 4.806 4.170 1.196 0.000 0.243 14 I C 2.442 178.589 176.117 0.050 0.000 1.093 14 I CA 1.481 62.836 61.300 0.092 0.000 1.380 14 I CB -1.899 36.194 38.000 0.155 0.000 1.067 14 I HN 0.204 nan 8.210 nan 0.000 0.413 15 G N 1.121 109.943 108.800 0.037 0.000 2.440 15 G HA2 -0.235 4.442 3.960 1.196 0.000 0.218 15 G HA3 -0.235 4.442 3.960 1.196 0.000 0.218 15 G C 1.891 176.769 174.900 -0.036 0.000 1.154 15 G CA 0.376 45.513 45.100 0.061 0.000 0.767 15 G HN 0.322 nan 8.290 nan 0.000 0.552 16 R N -0.234 120.087 120.500 -0.298 0.000 2.075 16 R HA 0.121 5.178 4.340 1.196 0.000 0.232 16 R C 2.614 178.879 176.300 -0.057 0.000 1.126 16 R CA 0.806 56.645 56.100 -0.434 0.000 0.963 16 R CB -0.486 29.432 30.300 -0.636 0.000 0.858 16 R HN 0.341 nan 8.270 nan 0.000 0.435 17 L N 0.354 121.571 121.223 -0.009 0.000 2.156 17 L HA -0.091 4.966 4.340 1.196 0.000 0.208 17 L C 2.380 179.270 176.870 0.034 0.000 1.095 17 L CA 0.590 55.492 54.840 0.102 0.000 0.770 17 L CB -0.326 41.813 42.059 0.134 0.000 0.914 17 L HN -0.009 nan 8.230 nan 0.000 0.439 18 V N 0.308 120.219 119.914 -0.006 0.000 2.407 18 V HA -0.261 4.577 4.120 1.196 0.000 0.248 18 V C 2.742 178.846 176.094 0.016 0.000 1.055 18 V CA 1.770 64.041 62.300 -0.048 0.000 1.049 18 V CB -0.643 31.162 31.823 -0.030 0.000 0.662 18 V HN 0.472 nan 8.190 nan 0.000 0.455 19 A N -0.336 122.542 122.820 0.097 0.000 1.969 19 A HA -0.180 4.857 4.320 1.196 0.000 0.218 19 A C 2.378 180.080 177.584 0.197 0.000 1.169 19 A CA 1.422 53.545 52.037 0.144 0.000 0.635 19 A CB -0.421 18.723 19.000 0.240 0.000 0.810 19 A HN 0.484 nan 8.150 nan 0.000 0.445 20 R N -0.587 120.078 120.500 0.276 0.000 2.073 20 R HA -0.093 4.965 4.340 1.196 0.000 0.234 20 R C 2.082 178.639 176.300 0.429 0.000 1.134 20 R CA 1.550 57.899 56.100 0.415 0.000 0.952 20 R CB -0.665 29.960 30.300 0.543 0.000 0.850 20 R HN 0.398 nan 8.270 nan 0.000 0.433 21 V N 1.209 121.231 119.914 0.181 0.000 2.287 21 V HA -0.286 4.552 4.120 1.196 0.000 0.248 21 V C 2.512 178.642 176.094 0.060 0.000 1.053 21 V CA 2.065 64.380 62.300 0.025 0.000 1.027 21 V CB -0.848 30.827 31.823 -0.248 0.000 0.646 21 V HN 0.419 nan 8.190 nan 0.000 0.447 22 A N -0.155 122.691 122.820 0.043 0.000 1.858 22 A HA -0.170 4.867 4.320 1.196 0.000 0.216 22 A C 2.199 179.835 177.584 0.087 0.000 1.190 22 A CA 1.917 53.971 52.037 0.028 0.000 0.617 22 A CB -0.700 18.300 19.000 -0.000 0.000 0.827 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 L N -1.219 120.094 121.223 0.150 0.000 2.261 23 L HA -0.201 4.856 4.340 1.196 0.000 0.216 23 L C 2.522 179.584 176.870 0.319 0.000 1.114 23 L CA 1.458 56.430 54.840 0.220 0.000 0.777 23 L CB -0.222 41.968 42.059 0.217 0.000 0.910 23 L HN 0.442 nan 8.230 nan 0.000 0.440 24 Q N -0.339 119.650 119.800 0.315 0.000 2.282 24 Q HA 0.061 5.118 4.340 1.196 0.000 0.206 24 Q C 0.847 176.876 176.000 0.048 0.000 0.878 24 Q CA -0.095 55.802 55.803 0.156 0.000 0.944 24 Q CB 0.368 29.149 28.738 0.072 0.000 1.100 24 Q HN 0.484 nan 8.270 nan 0.000 0.509 25 S N -1.210 114.522 115.700 0.052 0.000 2.681 25 S HA 0.263 5.450 4.470 1.196 0.000 0.270 25 S C 0.736 175.339 174.600 0.004 0.000 1.209 25 S CA -0.596 57.609 58.200 0.008 0.000 0.988 25 S CB 0.906 64.099 63.200 -0.013 0.000 1.006 25 S HN 0.155 nan 8.310 nan 0.000 0.558 26 E N 0.218 120.411 120.200 -0.011 0.000 2.431 26 E HA 0.027 5.094 4.350 1.196 0.000 0.200 26 E C 0.352 176.941 176.600 -0.017 0.000 0.995 26 E CA 0.579 56.972 56.400 -0.011 0.000 0.915 26 E CB 0.087 29.778 29.700 -0.015 0.000 0.930 26 E HN 0.876 nan 8.360 nan 0.000 0.496 27 D N -0.066 120.317 120.400 -0.029 0.000 2.479 27 D HA -0.012 5.346 4.640 1.196 0.000 0.216 27 D C 0.841 177.109 176.300 -0.054 0.000 1.110 27 D CA -0.018 53.957 54.000 -0.042 0.000 0.841 27 D CB 0.165 40.932 40.800 -0.055 0.000 1.040 27 D HN -0.019 nan 8.370 nan 0.000 0.505 28 V N -1.799 118.085 119.914 -0.050 0.000 2.680 28 V HA 0.642 5.479 4.120 1.196 0.000 0.309 28 V C -0.898 175.178 176.094 -0.030 0.000 1.052 28 V CA -0.907 61.356 62.300 -0.061 0.000 0.908 28 V CB 2.397 34.165 31.823 -0.092 0.000 1.001 28 V HN 0.033 nan 8.190 nan 0.000 0.431 29 E N 3.643 123.828 120.200 -0.026 0.000 2.155 29 E HA 0.455 5.523 4.350 1.196 0.000 0.264 29 E C -1.334 175.261 176.600 -0.008 0.000 0.886 29 E CA -1.001 55.394 56.400 -0.008 0.000 0.752 29 E CB 1.852 31.552 29.700 0.001 0.000 1.133 29 E HN 0.891 nan 8.360 nan 0.000 0.414 30 L N 6.681 127.898 121.223 -0.010 0.000 2.385 30 L HA 0.100 5.158 4.340 1.196 0.000 0.281 30 L C 0.475 177.340 176.870 -0.009 0.000 1.106 30 L CA 0.358 55.190 54.840 -0.013 0.000 0.856 30 L CB 1.095 43.136 42.059 -0.030 0.000 1.186 30 L HN 0.594 nan 8.230 nan 0.000 0.453 31 V N 2.566 122.494 119.914 0.023 0.000 3.307 31 V HA 0.721 5.559 4.120 1.196 0.000 0.253 31 V C 0.672 176.788 176.094 0.037 0.000 1.149 31 V CA 0.638 62.958 62.300 0.034 0.000 1.112 31 V CB -0.502 31.366 31.823 0.074 0.000 0.777 31 V HN 0.924 nan 8.190 nan 0.000 0.464 32 A N 0.113 122.993 122.820 0.100 0.000 2.605 32 A HA 0.782 5.820 4.320 1.196 0.000 0.294 32 A C -1.032 176.675 177.584 0.206 0.000 1.062 32 A CA 0.065 52.168 52.037 0.110 0.000 0.682 32 A CB 1.860 21.037 19.000 0.294 0.000 1.278 32 A HN 1.517 nan 8.150 nan 0.000 0.410 33 V N -0.202 119.751 119.914 0.064 0.000 2.760 33 V HA 0.865 5.702 4.120 1.196 0.000 0.309 33 V C -0.935 175.213 176.094 0.091 0.000 1.077 33 V CA -0.721 61.636 62.300 0.095 0.000 0.910 33 V CB 1.693 33.407 31.823 -0.183 0.000 1.008 33 V HN 1.113 nan 8.190 nan 0.000 0.424 34 N N 2.909 121.750 118.700 0.234 0.000 2.372 34 N HA 0.660 6.117 4.740 1.196 0.000 0.291 34 N C -1.532 174.050 175.510 0.120 0.000 1.024 34 N CA -0.203 52.943 53.050 0.160 0.000 0.873 34 N CB 1.849 40.418 38.487 0.136 0.000 1.206 34 N HN 0.992 nan 8.380 nan 0.000 0.486 35 D N 3.402 123.846 120.400 0.073 0.000 2.369 35 D HA 0.208 5.565 4.640 1.196 0.000 0.212 35 D C -2.317 174.047 176.300 0.106 0.000 1.326 35 D CA -1.035 53.006 54.000 0.069 0.000 0.933 35 D CB 1.876 42.710 40.800 0.058 0.000 1.516 35 D HN 0.290 nan 8.370 nan 0.000 0.557 36 P HA 0.065 nan 4.420 nan 0.000 0.219 36 P C 1.402 178.964 177.300 0.437 0.000 1.150 36 P CA 0.799 64.056 63.100 0.263 0.000 0.814 36 P CB 0.100 31.980 31.700 0.300 0.000 0.787 37 F N -0.710 119.309 119.950 0.115 0.000 2.512 37 F HA 0.091 5.359 4.527 1.234 0.000 0.296 37 F C 1.260 177.158 175.800 0.164 0.000 1.110 37 F CA -0.318 57.759 58.000 0.129 0.000 1.446 37 F CB -0.121 38.961 39.000 0.137 0.000 1.092 37 F HN -0.118 nan 8.300 nan 0.000 0.554 38 I N -0.432 120.339 120.570 0.335 0.000 2.354 38 I HA 0.341 5.229 4.170 1.196 0.000 0.286 38 I C 0.484 176.729 176.117 0.214 0.000 1.007 38 I CA -0.795 60.683 61.300 0.295 0.000 1.167 38 I CB 0.940 39.046 38.000 0.177 0.000 1.320 38 I HN -0.119 nan 8.210 nan 0.000 0.458 39 T N 1.425 116.127 114.554 0.246 0.000 2.855 39 T HA 0.038 5.105 4.350 1.196 0.000 0.322 39 T C 1.207 175.984 174.700 0.128 0.000 1.088 39 T CA 0.281 62.475 62.100 0.157 0.000 1.104 39 T CB 0.569 69.520 68.868 0.139 0.000 0.996 39 T HN 0.722 nan 8.240 nan 0.000 0.549 40 T N 1.609 116.199 114.554 0.060 0.000 2.759 40 T HA -0.119 4.949 4.350 1.196 0.000 0.269 40 T C 1.417 176.159 174.700 0.069 0.000 1.042 40 T CA 1.963 64.072 62.100 0.015 0.000 1.140 40 T CB -0.599 68.258 68.868 -0.018 0.000 0.864 40 T HN 0.767 nan 8.240 nan 0.000 0.455 41 D N 0.037 120.503 120.400 0.110 0.000 2.097 41 D HA -0.091 5.266 4.640 1.196 0.000 0.195 41 D C 1.691 178.153 176.300 0.270 0.000 0.989 41 D CA 0.747 54.837 54.000 0.149 0.000 0.827 41 D CB -0.310 40.559 40.800 0.115 0.000 0.966 41 D HN 0.290 nan 8.370 nan 0.000 0.456 42 Y N 0.825 121.199 120.300 0.123 0.000 2.293 42 Y HA -0.062 5.207 4.550 1.199 0.000 0.291 42 Y C 2.063 178.130 175.900 0.278 0.000 1.137 42 Y CA 0.785 59.001 58.100 0.192 0.000 1.202 42 Y CB -0.534 38.019 38.460 0.156 0.000 0.990 42 Y HN -0.036 nan 8.280 nan 0.000 0.537 43 M N -0.414 119.320 119.600 0.225 0.000 2.080 43 M HA -0.234 4.964 4.480 1.196 0.000 0.260 43 M C 2.157 178.603 176.300 0.243 0.000 1.068 43 M CA 2.651 58.030 55.300 0.131 0.000 1.109 43 M CB -0.383 32.150 32.600 -0.111 0.000 1.342 43 M HN 0.416 nan 8.290 nan 0.000 0.405 44 T N -1.880 112.794 114.554 0.201 0.000 2.788 44 T HA -0.256 4.811 4.350 1.196 0.000 0.268 44 T C 1.631 176.514 174.700 0.305 0.000 1.044 44 T CA 1.622 63.852 62.100 0.215 0.000 1.139 44 T CB -1.100 67.865 68.868 0.161 0.000 0.867 44 T HN 0.641 nan 8.240 nan 0.000 0.454 45 Y N 1.838 122.293 120.300 0.259 0.000 2.163 45 Y HA 0.054 5.321 4.550 1.194 0.000 0.288 45 Y C 2.518 178.588 175.900 0.284 0.000 1.136 45 Y CA 1.318 59.611 58.100 0.321 0.000 1.147 45 Y CB -0.387 38.314 38.460 0.401 0.000 0.987 45 Y HN 0.081 nan 8.280 nan 0.000 0.509 46 M N -1.080 118.643 119.600 0.206 0.000 2.213 46 M HA -0.176 5.021 4.480 1.196 0.000 0.263 46 M C 2.026 178.323 176.300 -0.005 0.000 1.062 46 M CA 1.884 57.194 55.300 0.017 0.000 1.105 46 M CB -0.502 32.105 32.600 0.010 0.000 1.385 46 M HN 0.459 nan 8.290 nan 0.000 0.417 47 F N 0.910 120.855 119.950 -0.009 0.000 2.234 47 F HA -0.109 5.134 4.527 1.193 0.000 0.296 47 F C 2.402 178.110 175.800 -0.154 0.000 1.089 47 F CA 1.432 59.387 58.000 -0.075 0.000 1.343 47 F CB -0.040 38.995 39.000 0.058 0.000 1.040 47 F HN -0.086 nan 8.300 nan 0.000 0.498 48 K N -0.639 119.652 120.400 -0.182 0.000 2.025 48 K HA -0.133 4.904 4.320 1.196 0.000 0.207 48 K C -0.377 175.844 176.600 -0.633 0.000 1.049 48 K CA 1.006 57.032 56.287 -0.435 0.000 0.933 48 K CB -0.209 31.977 32.500 -0.524 0.000 0.714 48 K HN 0.197 nan 8.250 nan 0.000 0.438 49 Y N 0.519 120.673 120.300 -0.243 0.000 2.342 49 Y HA 0.326 5.593 4.550 1.195 0.000 0.334 49 Y C -0.473 175.296 175.900 -0.217 0.000 1.067 49 Y CA -1.153 56.804 58.100 -0.238 0.000 1.128 49 Y CB 1.497 39.764 38.460 -0.322 0.000 1.200 49 Y HN -0.015 nan 8.280 nan 0.000 0.464 50 D N 0.955 121.361 120.400 0.009 0.000 2.970 50 D HA 0.136 5.494 4.640 1.196 0.000 0.230 50 D C 0.109 176.398 176.300 -0.018 0.000 1.276 50 D CA -0.168 53.822 54.000 -0.017 0.000 0.910 50 D CB 2.233 43.022 40.800 -0.018 0.000 1.590 50 D HN 0.608 nan 8.370 nan 0.000 0.551 51 T N 1.788 116.330 114.554 -0.019 0.000 2.759 51 T HA -0.089 4.979 4.350 1.196 0.000 0.269 51 T C 1.768 176.406 174.700 -0.103 0.000 1.042 51 T CA 1.213 63.290 62.100 -0.039 0.000 1.140 51 T CB 0.331 69.187 68.868 -0.021 0.000 0.864 51 T HN 0.300 nan 8.240 nan 0.000 0.455 52 V N 0.094 119.906 119.914 -0.171 0.000 2.581 52 V HA 0.027 4.865 4.120 1.196 0.000 0.240 52 V C 1.607 177.384 176.094 -0.528 0.000 1.054 52 V CA 0.867 62.939 62.300 -0.379 0.000 1.076 52 V CB -0.297 31.198 31.823 -0.547 0.000 0.748 52 V HN 0.505 nan 8.190 nan 0.000 0.474 53 H N 0.673 119.671 119.070 -0.120 0.000 2.537 53 H HA 0.451 5.725 4.556 1.196 0.000 0.295 53 H C 1.221 176.433 175.328 -0.193 0.000 1.054 53 H CA 0.768 56.695 56.048 -0.202 0.000 1.156 53 H CB -0.194 29.411 29.762 -0.262 0.000 1.468 53 H HN 0.473 nan 8.280 nan 0.000 0.551 54 G N 1.427 110.174 108.800 -0.088 0.000 2.888 54 G HA2 -0.288 4.389 3.960 1.196 0.000 0.441 54 G HA3 -0.288 4.389 3.960 1.196 0.000 0.441 54 G C -0.280 174.573 174.900 -0.079 0.000 1.461 54 G CA -0.489 44.562 45.100 -0.082 0.000 0.897 54 G HN 0.500 nan 8.290 nan 0.000 0.547 55 Q N -0.368 119.387 119.800 -0.075 0.000 2.332 55 Q HA 0.202 5.259 4.340 1.196 0.000 0.263 55 Q C 0.684 176.587 176.000 -0.161 0.000 0.979 55 Q CA -0.615 55.120 55.803 -0.113 0.000 0.885 55 Q CB 0.436 29.138 28.738 -0.059 0.000 1.218 55 Q HN 0.687 nan 8.270 nan 0.000 0.405 56 W N 6.212 127.284 121.300 -0.380 0.000 2.489 56 W HA 0.006 5.387 4.660 1.201 0.000 0.327 56 W C -0.866 175.464 176.519 -0.315 0.000 1.436 56 W CA 0.013 57.130 57.345 -0.380 0.000 1.315 56 W CB 0.468 29.693 29.460 -0.393 0.000 1.373 56 W HN 0.652 nan 8.180 nan 0.000 0.557 57 K N 5.745 125.586 120.400 -0.932 0.000 2.676 57 K HA 0.037 5.075 4.320 1.196 0.000 0.205 57 K C 0.540 176.668 176.600 -0.786 0.000 1.084 57 K CA -0.330 55.570 56.287 -0.645 0.000 1.057 57 K CB 0.157 32.421 32.500 -0.394 0.000 0.791 57 K HN 0.617 nan 8.250 nan 0.000 0.484 58 H N 0.425 118.756 119.070 -1.232 0.000 2.539 58 H HA 0.103 5.376 4.556 1.195 0.000 0.269 58 H C 0.592 175.734 175.328 -0.311 0.000 0.980 58 H CA 0.244 55.847 56.048 -0.741 0.000 1.152 58 H CB 0.720 29.994 29.762 -0.814 0.000 1.407 58 H HN 0.250 nan 8.280 nan 0.000 0.564 59 S N 0.302 115.945 115.700 -0.094 0.000 2.586 59 S HA 0.160 5.348 4.470 1.196 0.000 0.277 59 S C -1.558 173.281 174.600 0.398 0.000 1.131 59 S CA -1.089 57.275 58.200 0.274 0.000 0.848 59 S CB 2.453 65.929 63.200 0.459 0.000 1.091 59 S HN 0.209 nan 8.310 nan 0.000 0.453 60 D N 0.885 121.444 120.400 0.265 0.000 2.283 60 D HA 0.615 5.972 4.640 1.196 0.000 0.248 60 D C -0.360 176.081 176.300 0.234 0.000 1.072 60 D CA -0.523 53.612 54.000 0.225 0.000 0.929 60 D CB 0.660 41.539 40.800 0.132 0.000 1.182 60 D HN 0.640 nan 8.370 nan 0.000 0.433 61 I N 1.205 121.891 120.570 0.194 0.000 2.493 61 I HA 0.435 5.322 4.170 1.196 0.000 0.298 61 I C -0.234 175.937 176.117 0.089 0.000 0.998 61 I CA -0.848 60.529 61.300 0.129 0.000 1.137 61 I CB 1.591 39.673 38.000 0.135 0.000 1.310 61 I HN 0.473 nan 8.210 nan 0.000 0.445 62 K N 4.389 124.819 120.400 0.051 0.000 2.568 62 K HA 0.605 5.642 4.320 1.196 0.000 0.273 62 K C -1.732 174.876 176.600 0.015 0.000 0.951 62 K CA -0.908 55.405 56.287 0.043 0.000 0.854 62 K CB 1.933 34.460 32.500 0.045 0.000 1.424 62 K HN 0.226 nan 8.250 nan 0.000 0.427 63 I N 2.720 123.301 120.570 0.018 0.000 2.312 63 I HA 0.171 5.058 4.170 1.196 0.000 0.291 63 I C 1.393 177.507 176.117 -0.004 0.000 1.031 63 I CA -0.165 61.136 61.300 0.000 0.000 1.293 63 I CB 1.302 39.310 38.000 0.014 0.000 1.403 63 I HN 0.812 nan 8.210 nan 0.000 0.484 64 K N 3.675 124.062 120.400 -0.021 0.000 2.067 64 K HA -0.053 4.984 4.320 1.196 0.000 0.203 64 K C 0.075 176.664 176.600 -0.017 0.000 1.048 64 K CA 1.655 57.931 56.287 -0.018 0.000 0.954 64 K CB 0.333 32.816 32.500 -0.029 0.000 0.737 64 K HN 0.838 nan 8.250 nan 0.000 0.444 65 D N -2.090 118.293 120.400 -0.027 0.000 2.912 65 D HA -0.023 5.335 4.640 1.196 0.000 0.297 65 D C 0.060 176.343 176.300 -0.028 0.000 1.636 65 D CA 0.615 54.602 54.000 -0.022 0.000 0.868 65 D CB -0.120 40.667 40.800 -0.023 0.000 1.484 65 D HN 0.151 nan 8.370 nan 0.000 0.423 66 S N -0.158 115.522 115.700 -0.034 0.000 2.206 66 S HA -0.443 4.745 4.470 1.196 0.000 0.241 66 S C 1.216 175.779 174.600 -0.061 0.000 1.163 66 S CA 1.771 59.950 58.200 -0.035 0.000 1.532 66 S CB -1.867 61.325 63.200 -0.014 0.000 1.946 66 S HN 0.558 nan 8.310 nan 0.000 0.590 67 K N 1.763 122.119 120.400 -0.073 0.000 2.367 67 K HA 0.291 5.329 4.320 1.196 0.000 0.194 67 K C -0.429 176.078 176.600 -0.155 0.000 1.027 67 K CA 0.822 57.043 56.287 -0.111 0.000 1.075 67 K CB 0.499 32.958 32.500 -0.069 0.000 0.845 67 K HN 0.578 nan 8.250 nan 0.000 0.529 68 T N 1.379 115.862 114.554 -0.117 0.000 2.937 68 T HA 0.334 5.402 4.350 1.196 0.000 0.297 68 T C -1.259 173.374 174.700 -0.111 0.000 0.991 68 T CA -0.794 61.230 62.100 -0.127 0.000 0.990 68 T CB 1.468 70.277 68.868 -0.099 0.000 0.991 68 T HN -0.120 nan 8.240 nan 0.000 0.440 69 L N 2.877 124.017 121.223 -0.139 0.000 2.399 69 L HA 0.622 5.680 4.340 1.196 0.000 0.266 69 L C -0.468 176.342 176.870 -0.101 0.000 1.114 69 L CA -0.768 53.995 54.840 -0.129 0.000 0.804 69 L CB 0.948 42.889 42.059 -0.197 0.000 1.146 69 L HN 0.508 nan 8.230 nan 0.000 0.451 70 L N 3.528 124.709 121.223 -0.071 0.000 2.415 70 L HA 0.429 5.486 4.340 1.196 0.000 0.268 70 L C -1.247 175.612 176.870 -0.018 0.000 0.984 70 L CA -0.056 54.762 54.840 -0.038 0.000 0.853 70 L CB 1.171 43.224 42.059 -0.011 0.000 1.215 70 L HN 0.259 nan 8.230 nan 0.000 0.419 71 L N 5.404 126.617 121.223 -0.017 0.000 2.297 71 L HA 0.433 5.490 4.340 1.196 0.000 0.277 71 L C 0.925 177.855 176.870 0.100 0.000 1.040 71 L CA -0.290 54.575 54.840 0.041 0.000 0.867 71 L CB 0.541 42.594 42.059 -0.010 0.000 1.244 71 L HN 0.858 nan 8.230 nan 0.000 0.433 72 G N 4.068 112.941 108.800 0.121 0.000 2.363 72 G HA2 -0.244 4.434 3.960 1.196 0.000 0.286 72 G HA3 -0.244 4.434 3.960 1.196 0.000 0.286 72 G C 0.922 175.865 174.900 0.072 0.000 0.975 72 G CA 0.925 46.091 45.100 0.110 0.000 1.309 72 G HN 1.087 nan 8.290 nan 0.000 0.491 73 E N -2.577 117.653 120.200 0.050 0.000 3.562 73 E HA -0.301 4.767 4.350 1.196 0.000 0.298 73 E C 0.415 177.029 176.600 0.023 0.000 0.830 73 E CA 2.321 58.741 56.400 0.032 0.000 1.013 73 E CB -1.496 28.223 29.700 0.032 0.000 1.510 73 E HN 0.854 nan 8.360 nan 0.000 0.463 74 K N 1.735 122.150 120.400 0.025 0.000 2.213 74 K HA 0.377 5.414 4.320 1.196 0.000 0.270 74 K C -2.362 174.230 176.600 -0.014 0.000 1.002 74 K CA -1.991 54.303 56.287 0.011 0.000 0.868 74 K CB 1.531 34.045 32.500 0.023 0.000 1.093 74 K HN 0.074 nan 8.250 nan 0.000 0.454 75 P HA 0.153 nan 4.420 nan 0.000 0.277 75 P C -0.791 176.468 177.300 -0.069 0.000 1.240 75 P CA -0.439 62.632 63.100 -0.048 0.000 0.798 75 P CB 1.156 32.833 31.700 -0.039 0.000 0.979 76 V N 2.259 122.108 119.914 -0.108 0.000 2.532 76 V HA 0.160 4.998 4.120 1.196 0.000 0.294 76 V C 0.255 176.232 176.094 -0.194 0.000 1.036 76 V CA -0.425 61.791 62.300 -0.139 0.000 0.876 76 V CB 1.662 33.377 31.823 -0.180 0.000 1.012 76 V HN 0.528 nan 8.190 nan 0.000 0.432 77 T N 4.147 118.565 114.554 -0.227 0.000 2.918 77 T HA 0.400 5.468 4.350 1.196 0.000 0.302 77 T C -0.029 174.361 174.700 -0.516 0.000 1.045 77 T CA -0.021 61.839 62.100 -0.399 0.000 1.114 77 T CB 1.285 69.831 68.868 -0.537 0.000 0.965 77 T HN 0.375 nan 8.240 nan 0.000 0.540 78 V N 4.295 123.880 119.914 -0.550 0.000 2.350 78 V HA 0.445 5.282 4.120 1.196 0.000 0.285 78 V C -0.713 175.100 176.094 -0.468 0.000 1.014 78 V CA -0.805 61.231 62.300 -0.439 0.000 0.831 78 V CB 0.508 32.170 31.823 -0.269 0.000 1.000 78 V HN 0.677 nan 8.190 nan 0.000 0.433 79 F N 1.999 121.868 119.950 -0.134 0.000 2.432 79 F HA 0.757 5.999 4.527 1.192 0.000 0.329 79 F C 1.035 176.776 175.800 -0.098 0.000 1.076 79 F CA -1.062 56.849 58.000 -0.148 0.000 1.018 79 F CB 1.863 40.704 39.000 -0.264 0.000 1.201 79 F HN 0.490 nan 8.300 nan 0.000 0.489 80 G N 3.007 111.897 108.800 0.149 0.000 4.740 80 G HA2 0.519 5.196 3.960 1.196 0.000 0.290 80 G HA3 0.519 5.196 3.960 1.196 0.000 0.290 80 G C -0.889 174.060 174.900 0.081 0.000 1.333 80 G CA -0.171 44.989 45.100 0.100 0.000 0.923 80 G HN 0.456 nan 8.290 nan 0.000 0.559 81 I N 0.691 121.289 120.570 0.046 0.000 2.378 81 I HA 0.357 5.245 4.170 1.196 0.000 0.291 81 I C 1.105 177.239 176.117 0.028 0.000 0.992 81 I CA -1.093 60.202 61.300 -0.009 0.000 1.154 81 I CB 2.223 40.139 38.000 -0.140 0.000 1.315 81 I HN 0.105 nan 8.210 nan 0.000 0.448 82 R N 2.464 122.998 120.500 0.056 0.000 2.090 82 R HA 0.011 5.069 4.340 1.196 0.000 0.228 82 R C 0.599 176.947 176.300 0.080 0.000 1.110 82 R CA 0.753 56.918 56.100 0.107 0.000 0.973 82 R CB -0.249 30.126 30.300 0.126 0.000 0.869 82 R HN 0.532 nan 8.270 nan 0.000 0.440 83 N N 1.252 119.953 118.700 0.003 0.000 2.414 83 N HA 0.092 5.550 4.740 1.196 0.000 0.256 83 N C -2.069 173.348 175.510 -0.155 0.000 1.029 83 N CA -2.139 50.878 53.050 -0.055 0.000 0.948 83 N CB 1.654 40.109 38.487 -0.053 0.000 1.102 83 N HN -0.188 nan 8.380 nan 0.000 0.496 84 P HA -0.150 nan 4.420 nan 0.000 0.216 84 P C 0.845 177.979 177.300 -0.277 0.000 1.153 84 P CA 0.938 63.807 63.100 -0.385 0.000 0.858 84 P CB 0.269 31.423 31.700 -0.911 0.000 0.789 85 D N -0.010 120.234 120.400 -0.261 0.000 2.228 85 D HA -0.201 5.156 4.640 1.196 0.000 0.203 85 D C 1.004 177.220 176.300 -0.141 0.000 0.988 85 D CA 1.195 55.094 54.000 -0.168 0.000 0.864 85 D CB -0.208 40.507 40.800 -0.143 0.000 0.928 85 D HN 0.297 nan 8.370 nan 0.000 0.469 86 E N -0.749 119.349 120.200 -0.170 0.000 2.548 86 E HA 0.204 5.272 4.350 1.196 0.000 0.206 86 E C 0.029 176.439 176.600 -0.316 0.000 1.005 86 E CA -0.315 55.972 56.400 -0.189 0.000 0.951 86 E CB 0.891 30.506 29.700 -0.142 0.000 1.035 86 E HN 0.323 nan 8.360 nan 0.000 0.470 87 I N 4.009 124.328 120.570 -0.417 0.000 2.337 87 I HA 0.099 4.986 4.170 1.196 0.000 0.291 87 I C -1.856 173.737 176.117 -0.873 0.000 1.046 87 I CA -1.966 58.836 61.300 -0.830 0.000 1.324 87 I CB 0.642 37.980 38.000 -1.103 0.000 1.409 87 I HN -0.206 nan 8.210 nan 0.000 0.494 88 P HA -0.024 nan 4.420 nan 0.000 0.225 88 P C 0.587 177.649 177.300 -0.396 0.000 1.768 88 P CA -0.059 62.710 63.100 -0.552 0.000 0.943 88 P CB -0.288 31.153 31.700 -0.433 0.000 1.936 89 W N 1.588 122.773 121.300 -0.191 0.000 2.308 89 W HA -0.244 5.109 4.660 1.154 0.000 0.301 89 W C 2.467 178.996 176.519 0.018 0.000 1.220 89 W CA 0.953 58.277 57.345 -0.035 0.000 1.240 89 W CB -1.074 28.373 29.460 -0.021 0.000 1.142 89 W HN 0.203 nan 8.180 nan 0.000 0.521 90 A N 0.612 123.553 122.820 0.201 0.000 1.933 90 A HA -0.238 4.799 4.320 1.196 0.000 0.218 90 A C 1.739 179.393 177.584 0.117 0.000 1.175 90 A CA 1.791 53.907 52.037 0.132 0.000 0.628 90 A CB -0.793 18.252 19.000 0.075 0.000 0.814 90 A HN 0.433 nan 8.150 nan 0.000 0.444 91 E N -0.287 119.974 120.200 0.100 0.000 2.209 91 E HA -0.139 4.928 4.350 1.196 0.000 0.196 91 E C 1.916 178.611 176.600 0.158 0.000 0.993 91 E CA 1.016 57.483 56.400 0.112 0.000 0.819 91 E CB -0.232 29.536 29.700 0.114 0.000 0.745 91 E HN 0.645 nan 8.360 nan 0.000 0.477 92 A N 0.035 122.995 122.820 0.233 0.000 2.220 92 A HA 0.345 5.382 4.320 1.196 0.000 0.211 92 A C 1.748 179.430 177.584 0.163 0.000 1.176 92 A CA 0.698 52.865 52.037 0.216 0.000 0.834 92 A CB 0.199 19.394 19.000 0.326 0.000 0.868 92 A HN 0.305 nan 8.150 nan 0.000 0.488 93 G N -1.562 107.334 108.800 0.159 0.000 2.141 93 G HA2 0.099 4.776 3.960 1.196 0.000 0.242 93 G HA3 0.099 4.776 3.960 1.196 0.000 0.242 93 G C 0.374 175.343 174.900 0.116 0.000 0.982 93 G CA 0.180 45.348 45.100 0.114 0.000 0.662 93 G HN 1.570 nan 8.290 nan 0.000 0.527 94 A N 0.200 123.122 122.820 0.170 0.000 2.444 94 A HA 0.600 5.638 4.320 1.196 0.000 0.287 94 A C 1.136 178.735 177.584 0.026 0.000 1.195 94 A CA 1.122 53.224 52.037 0.107 0.000 0.858 94 A CB 0.240 19.338 19.000 0.163 0.000 1.117 94 A HN 0.513 nan 8.150 nan 0.000 0.521 95 E N 1.944 122.164 120.200 0.032 0.000 2.033 95 E HA -0.067 5.001 4.350 1.196 0.000 0.189 95 E C -0.581 175.930 176.600 -0.149 0.000 0.979 95 E CA 0.935 57.330 56.400 -0.009 0.000 0.802 95 E CB 0.037 29.807 29.700 0.117 0.000 0.763 95 E HN 0.764 nan 8.360 nan 0.000 0.449 96 Y N -0.364 119.837 120.300 -0.166 0.000 2.387 96 Y HA 0.349 5.613 4.550 1.190 0.000 0.336 96 Y C -0.324 175.356 175.900 -0.367 0.000 1.067 96 Y CA -0.747 57.222 58.100 -0.219 0.000 1.114 96 Y CB 1.862 40.219 38.460 -0.172 0.000 1.208 96 Y HN -0.274 nan 8.280 nan 0.000 0.458 97 V N 3.926 123.643 119.914 -0.327 0.000 2.487 97 V HA 0.325 5.162 4.120 1.196 0.000 0.298 97 V C -0.728 175.147 176.094 -0.364 0.000 1.028 97 V CA -1.050 60.882 62.300 -0.613 0.000 0.860 97 V CB 1.743 32.877 31.823 -1.148 0.000 0.991 97 V HN 0.498 nan 8.190 nan 0.000 0.427 98 V N 3.983 123.729 119.914 -0.280 0.000 2.389 98 V HA 0.254 5.091 4.120 1.196 0.000 0.264 98 V C 0.359 176.398 176.094 -0.091 0.000 1.049 98 V CA -0.345 61.881 62.300 -0.123 0.000 0.932 98 V CB 1.213 32.999 31.823 -0.062 0.000 1.011 98 V HN 0.912 nan 8.190 nan 0.000 0.475 99 E N 4.373 124.559 120.200 -0.023 0.000 1.941 99 E HA 0.175 5.242 4.350 1.196 0.000 0.275 99 E C 0.755 177.447 176.600 0.154 0.000 1.113 99 E CA -0.036 56.427 56.400 0.106 0.000 0.878 99 E CB 0.499 30.323 29.700 0.207 0.000 1.070 99 E HN 0.684 nan 8.360 nan 0.000 0.399 100 S N 1.303 117.098 115.700 0.157 0.000 2.664 100 S HA 0.018 5.205 4.470 1.196 0.000 0.245 100 S C 1.175 175.858 174.600 0.138 0.000 1.019 100 S CA 0.125 58.413 58.200 0.147 0.000 0.996 100 S CB -0.109 63.170 63.200 0.131 0.000 0.878 100 S HN 0.426 nan 8.310 nan 0.000 0.493 101 T N -2.256 112.397 114.554 0.166 0.000 3.014 101 T HA 0.376 5.443 4.350 1.196 0.000 0.263 101 T C 1.799 176.517 174.700 0.029 0.000 1.078 101 T CA 1.041 63.202 62.100 0.101 0.000 1.135 101 T CB -0.677 68.275 68.868 0.141 0.000 0.895 101 T HN 1.357 nan 8.240 nan 0.000 0.480 102 G N 0.543 109.370 108.800 0.045 0.000 2.157 102 G HA2 -0.250 4.427 3.960 1.196 0.000 0.248 102 G HA3 -0.250 4.427 3.960 1.196 0.000 0.248 102 G C 0.699 175.554 174.900 -0.075 0.000 0.979 102 G CA 0.414 45.515 45.100 0.002 0.000 0.650 102 G HN 1.608 nan 8.290 nan 0.000 0.529 103 V N -3.851 115.942 119.914 -0.201 0.000 3.330 103 V HA 0.725 5.563 4.120 1.196 0.000 0.309 103 V C 0.564 176.333 176.094 -0.541 0.000 1.481 103 V CA 0.166 62.226 62.300 -0.400 0.000 1.068 103 V CB -0.362 31.113 31.823 -0.580 0.000 0.935 103 V HN 0.373 nan 8.190 nan 0.000 0.453 104 F N 1.364 121.350 119.950 0.060 0.000 2.790 104 F HA 0.367 4.977 4.527 0.137 0.000 0.371 104 F C 1.845 177.686 175.800 0.069 0.000 1.293 104 F CA 0.118 58.154 58.000 0.060 0.000 1.205 104 F CB 0.332 39.379 39.000 0.079 0.000 1.047 104 F HN 0.183 nan 8.300 nan 0.000 0.510 105 T N -4.053 110.600 114.554 0.165 0.000 3.035 105 T HA -0.029 5.038 4.350 1.196 0.000 0.268 105 T C 0.468 175.235 174.700 0.111 0.000 1.109 105 T CA 0.442 62.617 62.100 0.127 0.000 1.119 105 T CB -0.196 68.716 68.868 0.074 0.000 0.900 105 T HN -0.085 nan 8.240 nan 0.000 0.503 106 D N 1.722 122.190 120.400 0.114 0.000 2.350 106 D HA 0.163 5.520 4.640 1.196 0.000 0.249 106 D C 1.100 177.457 176.300 0.095 0.000 1.119 106 D CA -0.208 53.846 54.000 0.089 0.000 0.886 106 D CB 1.454 42.301 40.800 0.079 0.000 1.195 106 D HN 0.238 nan 8.370 nan 0.000 0.437 107 K N 2.137 122.582 120.400 0.074 0.000 2.059 107 K HA -0.222 4.816 4.320 1.196 0.000 0.212 107 K C 1.090 177.726 176.600 0.059 0.000 1.050 107 K CA 1.356 57.684 56.287 0.070 0.000 0.927 107 K CB 0.261 32.795 32.500 0.057 0.000 0.714 107 K HN 0.314 nan 8.250 nan 0.000 0.447 108 E N 0.574 120.804 120.200 0.050 0.000 2.204 108 E HA -0.141 4.926 4.350 1.196 0.000 0.194 108 E C 1.853 178.472 176.600 0.031 0.000 0.989 108 E CA 1.120 57.541 56.400 0.035 0.000 0.824 108 E CB 0.051 29.770 29.700 0.031 0.000 0.756 108 E HN 0.414 nan 8.360 nan 0.000 0.477 109 K N 0.582 121.022 120.400 0.066 0.000 2.076 109 K HA 0.090 5.128 4.320 1.196 0.000 0.204 109 K C 2.164 178.765 176.600 0.002 0.000 1.051 109 K CA 0.864 57.201 56.287 0.083 0.000 0.949 109 K CB -0.020 32.626 32.500 0.242 0.000 0.726 109 K HN 0.011 nan 8.250 nan 0.000 0.443 110 A N 1.629 124.496 122.820 0.077 0.000 1.969 110 A HA -0.067 4.971 4.320 1.196 0.000 0.218 110 A C 2.337 179.939 177.584 0.030 0.000 1.169 110 A CA 1.607 53.699 52.037 0.091 0.000 0.635 110 A CB -0.620 18.475 19.000 0.158 0.000 0.810 110 A HN 0.306 nan 8.150 nan 0.000 0.445 111 A N -0.003 122.824 122.820 0.012 0.000 2.076 111 A HA 0.114 5.151 4.320 1.196 0.000 0.220 111 A C 2.377 179.933 177.584 -0.046 0.000 1.160 111 A CA 1.853 53.891 52.037 0.002 0.000 0.653 111 A CB -0.878 18.126 19.000 0.005 0.000 0.801 111 A HN 1.117 nan 8.150 nan 0.000 0.455 112 A N -0.742 121.988 122.820 -0.149 0.000 1.986 112 A HA -0.260 4.778 4.320 1.196 0.000 0.220 112 A C 1.892 179.378 177.584 -0.164 0.000 1.171 112 A CA 1.700 53.608 52.037 -0.214 0.000 0.640 112 A CB -0.973 17.801 19.000 -0.376 0.000 0.811 112 A HN 0.696 nan 8.150 nan 0.000 0.451 113 H N -0.703 118.374 119.070 0.012 0.000 2.518 113 H HA -0.056 5.167 4.556 1.112 0.000 0.289 113 H C 1.723 177.113 175.328 0.102 0.000 1.051 113 H CA 1.195 57.319 56.048 0.127 0.000 1.280 113 H CB -0.120 29.668 29.762 0.044 0.000 1.380 113 H HN 0.316 nan 8.280 nan 0.000 0.566 114 L N 0.955 122.247 121.223 0.114 0.000 2.109 114 L HA -0.100 4.957 4.340 1.196 0.000 0.207 114 L C 2.233 179.138 176.870 0.057 0.000 1.086 114 L CA 1.146 56.023 54.840 0.062 0.000 0.760 114 L CB -0.911 41.159 42.059 0.019 0.000 0.910 114 L HN 0.123 nan 8.230 nan 0.000 0.437 115 K N 0.090 120.510 120.400 0.033 0.000 2.059 115 K HA -0.173 4.864 4.320 1.196 0.000 0.212 115 K C 1.806 178.417 176.600 0.018 0.000 1.050 115 K CA 1.554 57.844 56.287 0.006 0.000 0.927 115 K CB -0.666 31.817 32.500 -0.029 0.000 0.714 115 K HN 0.416 nan 8.250 nan 0.000 0.447 116 G N -0.933 107.901 108.800 0.057 0.000 3.061 116 G HA2 0.174 4.852 3.960 1.196 0.000 0.208 116 G HA3 0.174 4.852 3.960 1.196 0.000 0.208 116 G C 0.758 175.720 174.900 0.102 0.000 1.175 116 G CA 0.392 45.515 45.100 0.039 0.000 0.812 116 G HN 0.458 nan 8.290 nan 0.000 0.523 117 G N -1.680 107.179 108.800 0.099 0.000 2.176 117 G HA2 0.123 4.801 3.960 1.196 0.000 0.232 117 G HA3 0.123 4.801 3.960 1.196 0.000 0.232 117 G C 0.534 175.486 174.900 0.085 0.000 0.986 117 G CA 0.124 45.273 45.100 0.083 0.000 0.643 117 G HN 1.298 nan 8.290 nan 0.000 0.522 118 A N -0.150 122.736 122.820 0.109 0.000 2.371 118 A HA 0.733 5.770 4.320 1.196 0.000 0.257 118 A C 1.129 178.672 177.584 -0.067 0.000 1.089 118 A CA 0.954 52.981 52.037 -0.018 0.000 0.794 118 A CB 0.463 19.381 19.000 -0.136 0.000 1.029 118 A HN 0.355 nan 8.150 nan 0.000 0.488 119 K N 0.136 120.445 120.400 -0.151 0.000 2.335 119 K HA 0.129 5.166 4.320 1.196 0.000 0.195 119 K C -0.192 176.260 176.600 -0.247 0.000 1.058 119 K CA 0.617 56.802 56.287 -0.170 0.000 0.988 119 K CB 0.257 32.653 32.500 -0.172 0.000 0.880 119 K HN 0.460 nan 8.250 nan 0.000 0.513 120 K N 1.149 121.317 120.400 -0.387 0.000 2.464 120 K HA 0.414 5.452 4.320 1.196 0.000 0.253 120 K C -1.189 175.252 176.600 -0.266 0.000 0.933 120 K CA -0.698 55.342 56.287 -0.411 0.000 0.801 120 K CB 2.809 34.733 32.500 -0.961 0.000 1.271 120 K HN -0.264 nan 8.250 nan 0.000 0.430 121 V N 1.873 121.720 119.914 -0.111 0.000 2.525 121 V HA 0.367 5.205 4.120 1.196 0.000 0.299 121 V C -0.582 175.524 176.094 0.020 0.000 1.034 121 V CA -1.000 61.265 62.300 -0.058 0.000 0.863 121 V CB 2.057 33.892 31.823 0.020 0.000 0.999 121 V HN 0.430 nan 8.190 nan 0.000 0.423 122 V N 6.187 126.111 119.914 0.017 0.000 2.334 122 V HA 0.441 5.278 4.120 1.196 0.000 0.281 122 V C 0.103 176.232 176.094 0.058 0.000 1.016 122 V CA -0.387 61.943 62.300 0.049 0.000 0.832 122 V CB 1.462 33.300 31.823 0.025 0.000 0.999 122 V HN 0.701 nan 8.190 nan 0.000 0.439 123 I N 4.480 125.109 120.570 0.100 0.000 2.436 123 I HA 0.093 4.980 4.170 1.196 0.000 0.289 123 I C 1.118 177.325 176.117 0.149 0.000 1.083 123 I CA 0.278 61.654 61.300 0.127 0.000 1.372 123 I CB 1.306 39.386 38.000 0.134 0.000 1.408 123 I HN 0.727 nan 8.210 nan 0.000 0.516 124 S N 5.452 121.255 115.700 0.172 0.000 3.324 124 S HA 0.655 5.843 4.470 1.196 0.000 0.229 124 S C 0.039 174.811 174.600 0.287 0.000 1.417 124 S CA -0.380 57.995 58.200 0.292 0.000 1.211 124 S CB -0.189 63.181 63.200 0.283 0.000 1.157 124 S HN 0.774 nan 8.310 nan 0.000 0.491 125 A N 0.876 123.821 122.820 0.208 0.000 2.522 125 A HA 0.720 5.757 4.320 1.196 0.000 0.291 125 A C -3.367 174.266 177.584 0.082 0.000 1.039 125 A CA -1.411 50.678 52.037 0.086 0.000 0.643 125 A CB -0.048 18.982 19.000 0.050 0.000 1.310 125 A HN 0.328 nan 8.150 nan 0.000 0.436 126 P HA 0.378 nan 4.420 nan 0.000 0.270 126 P C -0.352 176.969 177.300 0.035 0.000 1.223 126 P CA 0.148 63.265 63.100 0.028 0.000 0.785 126 P CB 0.913 32.613 31.700 0.000 0.000 0.923 127 S N 0.146 115.863 115.700 0.028 0.000 2.540 127 S HA 0.311 5.499 4.470 1.196 0.000 0.275 127 S C 0.728 175.337 174.600 0.015 0.000 1.123 127 S CA -0.752 57.468 58.200 0.033 0.000 0.907 127 S CB 0.979 64.210 63.200 0.051 0.000 1.081 127 S HN 0.462 nan 8.310 nan 0.000 0.476 128 K N 1.644 122.054 120.400 0.016 0.000 2.296 128 K HA 0.093 5.131 4.320 1.196 0.000 0.200 128 K C 0.055 176.659 176.600 0.006 0.000 1.048 128 K CA 1.418 57.709 56.287 0.006 0.000 0.966 128 K CB -0.161 32.344 32.500 0.008 0.000 0.754 128 K HN 0.596 nan 8.250 nan 0.000 0.466 129 D N -0.146 120.265 120.400 0.018 0.000 2.525 129 D HA 0.190 5.547 4.640 1.196 0.000 0.231 129 D C -0.122 176.195 176.300 0.028 0.000 1.216 129 D CA -0.387 53.624 54.000 0.018 0.000 0.813 129 D CB 0.294 41.108 40.800 0.023 0.000 1.108 129 D HN 0.248 nan 8.370 nan 0.000 0.524 130 A N 1.210 124.052 122.820 0.038 0.000 2.301 130 A HA 0.642 5.680 4.320 1.196 0.000 0.312 130 A C -2.587 175.015 177.584 0.030 0.000 1.182 130 A CA -1.420 50.653 52.037 0.059 0.000 0.826 130 A CB 0.481 19.532 19.000 0.085 0.000 1.134 130 A HN -0.089 nan 8.150 nan 0.000 0.501 131 P HA 0.163 nan 4.420 nan 0.000 0.268 131 P C -0.472 176.693 177.300 -0.225 0.000 1.204 131 P CA 0.470 63.507 63.100 -0.105 0.000 0.768 131 P CB 0.380 32.083 31.700 0.004 0.000 0.842 132 M N 3.152 122.516 119.600 -0.392 0.000 2.264 132 M HA 0.437 5.634 4.480 1.196 0.000 0.352 132 M C -0.626 175.277 176.300 -0.661 0.000 1.173 132 M CA -0.036 55.073 55.300 -0.318 0.000 1.075 132 M CB 0.641 33.146 32.600 -0.158 0.000 1.621 132 M HN 0.205 nan 8.290 nan 0.000 0.457 133 F N 1.288 121.252 119.950 0.025 0.000 2.547 133 F HA 0.563 5.804 4.527 1.190 0.000 0.316 133 F C -0.502 175.281 175.800 -0.029 0.000 1.121 133 F CA -0.892 57.105 58.000 -0.004 0.000 0.911 133 F CB 1.773 40.767 39.000 -0.011 0.000 1.179 133 F HN 0.128 nan 8.300 nan 0.000 0.443 134 V N 2.525 122.505 119.914 0.110 0.000 2.444 134 V HA 0.260 5.098 4.120 1.196 0.000 0.294 134 V C -0.370 175.731 176.094 0.011 0.000 1.022 134 V CA -1.053 61.273 62.300 0.043 0.000 0.850 134 V CB 1.521 33.354 31.823 0.018 0.000 0.992 134 V HN 0.904 nan 8.190 nan 0.000 0.426 135 C N 4.365 123.648 119.300 -0.028 0.000 2.596 135 C HA 0.456 5.633 4.460 1.196 0.000 0.414 135 C C 1.731 176.696 174.990 -0.042 0.000 1.396 135 C CA 1.107 60.086 59.018 -0.065 0.000 1.698 135 C CB -0.683 27.009 27.740 -0.081 0.000 2.572 135 C HN 1.377 nan 8.230 nan 0.000 0.604 136 G N 2.203 110.974 108.800 -0.049 0.000 2.225 136 G HA2 -0.221 4.457 3.960 1.196 0.000 0.254 136 G HA3 -0.221 4.457 3.960 1.196 0.000 0.254 136 G C 0.368 175.257 174.900 -0.019 0.000 0.988 136 G CA 0.473 45.555 45.100 -0.029 0.000 0.625 136 G HN 0.635 nan 8.290 nan 0.000 0.527 137 V N 0.549 120.455 119.914 -0.013 0.000 2.950 137 V HA 0.252 5.089 4.120 1.196 0.000 0.231 137 V C 1.447 177.550 176.094 0.016 0.000 1.205 137 V CA 1.680 63.980 62.300 0.000 0.000 1.239 137 V CB 0.301 32.124 31.823 -0.001 0.000 1.050 137 V HN 0.699 nan 8.190 nan 0.000 0.498 138 N N 0.219 118.945 118.700 0.043 0.000 2.286 138 N HA -0.032 5.425 4.740 1.196 0.000 0.245 138 N C 1.175 176.803 175.510 0.198 0.000 1.363 138 N CA 0.451 53.560 53.050 0.100 0.000 0.822 138 N CB -0.051 38.490 38.487 0.090 0.000 1.345 138 N HN 0.537 nan 8.380 nan 0.000 0.494 139 E N 0.851 121.073 120.200 0.036 0.000 2.204 139 E HA -0.193 4.874 4.350 1.196 0.000 0.195 139 E C 0.015 176.447 176.600 -0.280 0.000 0.990 139 E CA 1.122 57.419 56.400 -0.172 0.000 0.821 139 E CB -0.342 29.058 29.700 -0.502 0.000 0.750 139 E HN 0.107 nan 8.360 nan 0.000 0.477 140 D N 0.837 121.171 120.400 -0.110 0.000 2.350 140 D HA -0.065 5.292 4.640 1.196 0.000 0.216 140 D C 1.412 177.799 176.300 0.146 0.000 0.968 140 D CA 0.643 54.684 54.000 0.068 0.000 0.894 140 D CB 0.058 40.900 40.800 0.071 0.000 0.909 140 D HN 0.108 nan 8.370 nan 0.000 0.520 141 K N -0.123 120.393 120.400 0.195 0.000 2.366 141 K HA -0.080 4.958 4.320 1.196 0.000 0.198 141 K C 0.635 177.390 176.600 0.259 0.000 1.044 141 K CA -0.125 56.319 56.287 0.262 0.000 0.973 141 K CB -0.380 32.336 32.500 0.361 0.000 0.767 141 K HN 0.305 nan 8.250 nan 0.000 0.475 142 Y N 2.525 122.766 120.300 -0.098 0.000 2.578 142 Y HA -0.035 5.231 4.550 1.195 0.000 0.339 142 Y C 0.338 176.181 175.900 -0.095 0.000 1.231 142 Y CA 0.084 57.945 58.100 -0.398 0.000 1.461 142 Y CB 0.537 38.559 38.460 -0.729 0.000 1.323 142 Y HN 0.026 nan 8.280 nan 0.000 0.590 143 T N 0.864 114.828 114.554 -0.983 0.000 2.909 143 T HA 0.288 5.356 4.350 1.196 0.000 0.299 143 T C 0.524 174.631 174.700 -0.987 0.000 1.073 143 T CA -0.501 61.179 62.100 -0.700 0.000 0.999 143 T CB 1.434 70.123 68.868 -0.299 0.000 1.098 143 T HN 0.579 nan 8.240 nan 0.000 0.477 144 S N 1.152 116.546 115.700 -0.510 0.000 2.420 144 S HA -0.144 5.044 4.470 1.196 0.000 0.237 144 S C 1.677 176.162 174.600 -0.192 0.000 1.023 144 S CA 1.654 59.691 58.200 -0.272 0.000 0.991 144 S CB -0.466 62.670 63.200 -0.107 0.000 0.792 144 S HN 0.944 nan 8.310 nan 0.000 0.488 145 D N 0.783 121.068 120.400 -0.193 0.000 2.363 145 D HA -0.012 5.346 4.640 1.196 0.000 0.226 145 D C 0.351 176.600 176.300 -0.084 0.000 1.020 145 D CA 0.150 54.086 54.000 -0.107 0.000 0.892 145 D CB -0.270 40.481 40.800 -0.081 0.000 0.900 145 D HN 0.358 nan 8.370 nan 0.000 0.531 146 I N 1.673 122.162 120.570 -0.136 0.000 2.312 146 I HA 0.060 4.948 4.170 1.196 0.000 0.291 146 I C 0.399 176.571 176.117 0.091 0.000 1.031 146 I CA -0.384 60.912 61.300 -0.007 0.000 1.293 146 I CB 1.258 39.275 38.000 0.028 0.000 1.403 146 I HN -0.301 nan 8.210 nan 0.000 0.484 147 D N 5.979 126.422 120.400 0.071 0.000 2.355 147 D HA 0.261 5.619 4.640 1.196 0.000 0.206 147 D C 0.464 176.805 176.300 0.068 0.000 1.010 147 D CA 0.933 54.962 54.000 0.050 0.000 0.875 147 D CB 0.876 41.677 40.800 0.001 0.000 0.966 147 D HN 0.356 nan 8.370 nan 0.000 0.512 148 I N 1.750 122.383 120.570 0.106 0.000 2.410 148 I HA 0.258 5.146 4.170 1.196 0.000 0.286 148 I C -0.259 175.963 176.117 0.175 0.000 1.009 148 I CA -0.949 60.419 61.300 0.114 0.000 1.111 148 I CB 2.125 40.179 38.000 0.091 0.000 1.262 148 I HN -0.296 nan 8.210 nan 0.000 0.443 149 V N 2.124 122.152 119.914 0.190 0.000 3.141 149 V HA 0.786 5.623 4.120 1.196 0.000 0.312 149 V C -0.562 175.647 176.094 0.192 0.000 1.157 149 V CA -0.604 61.855 62.300 0.265 0.000 1.041 149 V CB 2.021 34.076 31.823 0.386 0.000 1.071 149 V HN 0.690 nan 8.190 nan 0.000 0.441 150 S N 0.606 116.421 115.700 0.192 0.000 2.526 150 S HA 0.499 5.687 4.470 1.196 0.000 0.293 150 S C -0.019 174.672 174.600 0.153 0.000 1.092 150 S CA -0.407 57.878 58.200 0.141 0.000 0.980 150 S CB 1.550 64.806 63.200 0.093 0.000 1.048 150 S HN 1.007 nan 8.310 nan 0.000 0.483 151 N N 2.757 121.549 118.700 0.152 0.000 2.276 151 N HA 0.441 5.898 4.740 1.196 0.000 0.212 151 N C 0.598 176.244 175.510 0.227 0.000 1.127 151 N CA 0.761 53.889 53.050 0.129 0.000 0.834 151 N CB -0.128 38.346 38.487 -0.020 0.000 1.014 151 N HN 1.028 nan 8.380 nan 0.000 0.491 152 A N -0.615 122.315 122.820 0.183 0.000 5.953 152 A HA -0.180 4.857 4.320 1.196 0.000 0.267 152 A C 0.241 177.927 177.584 0.170 0.000 2.116 152 A CA 0.705 52.825 52.037 0.139 0.000 0.711 152 A CB -2.084 16.971 19.000 0.091 0.000 1.100 152 A HN 0.831 nan 8.150 nan 0.000 0.364 153 S N -1.452 114.280 115.700 0.053 0.000 2.664 153 S HA 0.526 5.713 4.470 1.196 0.000 0.304 153 S C 1.357 175.883 174.600 -0.124 0.000 1.099 153 S CA 0.256 58.368 58.200 -0.146 0.000 1.003 153 S CB 1.044 64.188 63.200 -0.095 0.000 1.092 153 S HN 2.436 nan 8.310 nan 0.000 0.525 154 C N 0.416 119.529 119.300 -0.311 0.000 2.413 154 C HA -0.046 5.132 4.460 1.196 0.000 0.276 154 C C 2.452 177.412 174.990 -0.051 0.000 1.248 154 C CA 1.430 60.448 59.018 -0.000 0.000 1.742 154 C CB -2.292 25.521 27.740 0.122 0.000 2.017 154 C HN 0.904 nan 8.230 nan 0.000 0.481 155 T N 1.271 115.797 114.554 -0.046 0.000 2.777 155 T HA -0.116 4.951 4.350 1.196 0.000 0.266 155 T C 1.857 176.428 174.700 -0.215 0.000 1.040 155 T CA 2.349 64.320 62.100 -0.215 0.000 1.141 155 T CB -0.708 68.171 68.868 0.019 0.000 0.868 155 T HN 0.714 nan 8.240 nan 0.000 0.444 156 T N 2.403 116.899 114.554 -0.096 0.000 2.788 156 T HA -0.070 4.998 4.350 1.196 0.000 0.268 156 T C 1.948 176.607 174.700 -0.069 0.000 1.044 156 T CA 0.739 62.797 62.100 -0.070 0.000 1.139 156 T CB -0.301 68.550 68.868 -0.028 0.000 0.867 156 T HN 0.379 nan 8.240 nan 0.000 0.454 157 N N 0.373 119.049 118.700 -0.039 0.000 2.309 157 N HA -0.081 5.377 4.740 1.196 0.000 0.182 157 N C 2.088 177.544 175.510 -0.089 0.000 1.018 157 N CA 0.787 53.830 53.050 -0.011 0.000 0.876 157 N CB -0.222 38.326 38.487 0.102 0.000 0.972 157 N HN 0.406 nan 8.380 nan 0.000 0.434 158 C N 0.162 119.315 119.300 -0.246 0.000 2.522 158 C HA 0.112 5.289 4.460 1.196 0.000 0.280 158 C C 2.634 177.511 174.990 -0.189 0.000 1.303 158 C CA -0.033 58.798 59.018 -0.312 0.000 1.709 158 C CB -1.043 26.191 27.740 -0.843 0.000 2.071 158 C HN 0.324 nan 8.230 nan 0.000 0.492 159 L N 2.392 123.502 121.223 -0.189 0.000 2.005 159 L HA 0.157 5.215 4.340 1.196 0.000 0.207 159 L C 2.690 179.526 176.870 -0.057 0.000 1.072 159 L CA 2.642 57.422 54.840 -0.101 0.000 0.744 159 L CB -1.204 40.800 42.059 -0.091 0.000 0.895 159 L HN 0.368 nan 8.230 nan 0.000 0.433 160 A N 0.111 122.898 122.820 -0.055 0.000 1.892 160 A HA -0.162 4.876 4.320 1.196 0.000 0.218 160 A C 0.139 177.711 177.584 -0.021 0.000 1.188 160 A CA 2.249 54.266 52.037 -0.034 0.000 0.631 160 A CB -2.152 16.830 19.000 -0.031 0.000 0.822 160 A HN 0.464 nan 8.150 nan 0.000 0.447 161 P HA -0.115 nan 4.420 nan 0.000 0.216 161 P C 1.685 178.981 177.300 -0.007 0.000 1.153 161 P CA 0.871 63.965 63.100 -0.009 0.000 0.848 161 P CB -0.074 31.625 31.700 -0.002 0.000 0.787 162 L N 0.035 121.256 121.223 -0.004 0.000 1.994 162 L HA -0.100 4.957 4.340 1.196 0.000 0.208 162 L C 2.235 179.107 176.870 0.003 0.000 1.071 162 L CA 2.233 57.072 54.840 -0.001 0.000 0.745 162 L CB -1.628 40.446 42.059 0.024 0.000 0.892 162 L HN -0.114 nan 8.230 nan 0.000 0.431 163 A N -0.577 122.248 122.820 0.008 0.000 1.933 163 A HA -0.274 4.764 4.320 1.196 0.000 0.218 163 A C 2.459 180.070 177.584 0.046 0.000 1.175 163 A CA 2.017 54.067 52.037 0.022 0.000 0.628 163 A CB -0.671 18.326 19.000 -0.005 0.000 0.814 163 A HN 0.561 nan 8.150 nan 0.000 0.444 164 K N -0.247 120.168 120.400 0.026 0.000 2.026 164 K HA -0.094 4.943 4.320 1.196 0.000 0.208 164 K C 1.796 178.408 176.600 0.021 0.000 1.048 164 K CA 1.651 57.962 56.287 0.040 0.000 0.929 164 K CB -0.289 32.219 32.500 0.013 0.000 0.713 164 K HN 0.215 nan 8.250 nan 0.000 0.439 165 V N 1.854 121.760 119.914 -0.014 0.000 2.295 165 V HA -0.272 4.566 4.120 1.196 0.000 0.246 165 V C 2.407 178.459 176.094 -0.070 0.000 1.049 165 V CA 1.419 63.682 62.300 -0.061 0.000 1.024 165 V CB -0.392 31.386 31.823 -0.074 0.000 0.648 165 V HN 0.349 nan 8.190 nan 0.000 0.447 166 I N -0.184 120.397 120.570 0.019 0.000 2.252 166 I HA -0.207 4.681 4.170 1.196 0.000 0.245 166 I C 2.421 178.613 176.117 0.125 0.000 1.102 166 I CA 1.988 63.367 61.300 0.133 0.000 1.385 166 I CB -1.471 36.633 38.000 0.175 0.000 1.064 166 I HN 0.424 nan 8.210 nan 0.000 0.414 167 H N 1.576 120.650 119.070 0.005 0.000 2.321 167 H HA -0.155 5.119 4.556 1.196 0.000 0.300 167 H C 1.720 177.012 175.328 -0.061 0.000 1.087 167 H CA 1.950 57.996 56.048 -0.003 0.000 1.319 167 H CB -0.084 29.676 29.762 -0.004 0.000 1.379 167 H HN 0.203 nan 8.280 nan 0.000 0.501 168 D N -0.393 119.921 120.400 -0.143 0.000 2.149 168 D HA -0.137 5.220 4.640 1.196 0.000 0.198 168 D C 1.724 177.834 176.300 -0.317 0.000 0.990 168 D CA 0.937 54.798 54.000 -0.233 0.000 0.839 168 D CB -0.121 40.591 40.800 -0.147 0.000 0.948 168 D HN 0.475 nan 8.370 nan 0.000 0.460 169 N N -0.883 117.549 118.700 -0.447 0.000 2.305 169 N HA -0.009 5.449 4.740 1.196 0.000 0.179 169 N C 0.974 175.969 175.510 -0.859 0.000 1.019 169 N CA 0.653 53.220 53.050 -0.805 0.000 0.869 169 N CB 0.181 37.844 38.487 -1.374 0.000 1.000 169 N HN 0.199 nan 8.380 nan 0.000 0.431 170 F N -0.329 119.587 119.950 -0.057 0.000 2.752 170 F HA 0.384 5.628 4.527 1.195 0.000 0.310 170 F C 0.953 176.739 175.800 -0.023 0.000 1.097 170 F CA -0.192 57.790 58.000 -0.030 0.000 1.238 170 F CB 0.160 39.159 39.000 -0.002 0.000 1.061 170 F HN -0.133 nan 8.300 nan 0.000 0.591 171 G N 2.422 111.258 108.800 0.060 0.000 3.421 171 G HA2 -0.211 4.467 3.960 1.196 0.000 0.656 171 G HA3 -0.211 4.467 3.960 1.196 0.000 0.656 171 G C -0.604 174.467 174.900 0.284 0.000 1.007 171 G CA -0.821 44.319 45.100 0.066 0.000 0.811 171 G HN 0.206 nan 8.290 nan 0.000 0.433 172 I N 3.671 124.573 120.570 0.552 0.000 2.337 172 I HA 0.223 5.110 4.170 1.196 0.000 0.291 172 I C 1.778 177.991 176.117 0.160 0.000 1.046 172 I CA -0.705 60.757 61.300 0.270 0.000 1.324 172 I CB 0.881 38.964 38.000 0.137 0.000 1.409 172 I HN 0.497 nan 8.210 nan 0.000 0.494 173 I N 5.225 125.866 120.570 0.118 0.000 2.206 173 I HA -0.078 4.809 4.170 1.196 0.000 0.239 173 I C 0.690 176.832 176.117 0.041 0.000 1.078 173 I CA 1.044 62.388 61.300 0.074 0.000 1.367 173 I CB 0.100 38.134 38.000 0.057 0.000 1.078 173 I HN 0.660 nan 8.210 nan 0.000 0.413 174 E N 0.027 120.255 120.200 0.048 0.000 2.390 174 E HA 0.608 5.676 4.350 1.196 0.000 0.280 174 E C -0.948 175.690 176.600 0.063 0.000 0.992 174 E CA -0.974 55.446 56.400 0.034 0.000 0.790 174 E CB 1.983 31.695 29.700 0.021 0.000 1.248 174 E HN 0.079 nan 8.360 nan 0.000 0.447 175 G N 1.322 110.151 108.800 0.049 0.000 2.733 175 G HA2 0.570 5.248 3.960 1.196 0.000 0.297 175 G HA3 0.570 5.248 3.960 1.196 0.000 0.297 175 G C -1.601 173.330 174.900 0.051 0.000 1.422 175 G CA -0.845 44.297 45.100 0.071 0.000 0.942 175 G HN 0.364 nan 8.290 nan 0.000 0.510 176 L N 1.905 123.167 121.223 0.065 0.000 2.365 176 L HA 0.696 5.753 4.340 1.196 0.000 0.273 176 L C -0.003 176.887 176.870 0.034 0.000 1.000 176 L CA -0.783 54.083 54.840 0.044 0.000 0.819 176 L CB 2.295 44.389 42.059 0.060 0.000 1.284 176 L HN 0.453 nan 8.230 nan 0.000 0.418 177 M N 2.226 121.835 119.600 0.015 0.000 2.465 177 M HA 0.563 5.761 4.480 1.196 0.000 0.316 177 M C -1.488 174.817 176.300 0.008 0.000 1.121 177 M CA -0.089 55.218 55.300 0.011 0.000 0.934 177 M CB 2.263 34.862 32.600 -0.001 0.000 1.692 177 M HN 0.532 nan 8.290 nan 0.000 0.444 178 T N 2.105 116.674 114.554 0.025 0.000 2.886 178 T HA 0.422 5.489 4.350 1.196 0.000 0.292 178 T C -0.947 173.792 174.700 0.065 0.000 1.012 178 T CA -0.375 61.751 62.100 0.043 0.000 0.982 178 T CB 1.747 70.688 68.868 0.122 0.000 1.018 178 T HN 0.709 nan 8.240 nan 0.000 0.451 179 T N 2.249 116.853 114.554 0.083 0.000 2.792 179 T HA 0.535 5.603 4.350 1.196 0.000 0.280 179 T C -0.654 174.146 174.700 0.168 0.000 0.990 179 T CA -0.490 61.688 62.100 0.130 0.000 0.960 179 T CB 0.536 69.528 68.868 0.206 0.000 0.939 179 T HN 0.326 nan 8.240 nan 0.000 0.439 180 V N 7.368 127.349 119.914 0.111 0.000 2.320 180 V HA 0.323 5.161 4.120 1.196 0.000 0.265 180 V C 0.272 176.413 176.094 0.078 0.000 1.048 180 V CA -0.744 61.628 62.300 0.120 0.000 0.865 180 V CB 0.131 31.965 31.823 0.018 0.000 1.043 180 V HN 0.803 nan 8.190 nan 0.000 0.474 181 H N 3.569 122.662 119.070 0.038 0.000 2.463 181 H HA 0.690 5.963 4.556 1.195 0.000 0.332 181 H C 0.143 175.468 175.328 -0.005 0.000 1.127 181 H CA -0.143 55.903 56.048 -0.004 0.000 1.238 181 H CB 2.073 31.851 29.762 0.027 0.000 1.478 181 H HN 0.682 nan 8.280 nan 0.000 0.499 182 A N 4.775 127.684 122.820 0.148 0.000 2.406 182 A HA 0.276 5.313 4.320 1.196 0.000 0.243 182 A C 0.847 178.592 177.584 0.269 0.000 1.082 182 A CA -0.428 51.694 52.037 0.142 0.000 0.786 182 A CB -0.252 18.760 19.000 0.020 0.000 1.029 182 A HN 0.770 nan 8.150 nan 0.000 0.495 183 I N -0.583 120.059 120.570 0.120 0.000 3.060 183 I HA 0.533 5.421 4.170 1.196 0.000 0.285 183 I C 0.410 176.580 176.117 0.089 0.000 1.190 183 I CA 0.145 61.492 61.300 0.079 0.000 1.363 183 I CB 0.625 38.643 38.000 0.031 0.000 1.396 183 I HN 0.736 nan 8.210 nan 0.000 0.607 184 T N 0.804 115.387 114.554 0.049 0.000 2.831 184 T HA 0.645 5.712 4.350 1.196 0.000 0.287 184 T C 0.706 175.431 174.700 0.042 0.000 1.070 184 T CA -0.360 61.771 62.100 0.052 0.000 1.010 184 T CB 1.363 70.245 68.868 0.024 0.000 1.264 184 T HN 0.778 nan 8.240 nan 0.000 0.532 185 A N 0.454 123.302 122.820 0.047 0.000 2.125 185 A HA 0.054 5.091 4.320 1.196 0.000 0.219 185 A C 2.232 179.843 177.584 0.046 0.000 1.156 185 A CA 1.929 53.997 52.037 0.051 0.000 0.671 185 A CB -1.547 17.487 19.000 0.057 0.000 0.794 185 A HN 1.112 nan 8.150 nan 0.000 0.459 186 T N -2.757 111.816 114.554 0.030 0.000 3.088 186 T HA 0.102 5.170 4.350 1.196 0.000 0.259 186 T C 0.923 175.642 174.700 0.032 0.000 1.122 186 T CA 0.209 62.326 62.100 0.028 0.000 1.095 186 T CB -0.146 68.728 68.868 0.011 0.000 0.930 186 T HN 0.562 nan 8.240 nan 0.000 0.508 187 Q N 0.823 120.641 119.800 0.031 0.000 2.407 187 Q HA 0.390 5.448 4.340 1.196 0.000 0.214 187 Q C -0.315 175.715 176.000 0.050 0.000 1.043 187 Q CA -0.513 55.312 55.803 0.037 0.000 0.983 187 Q CB 0.617 29.374 28.738 0.031 0.000 1.211 187 Q HN 0.162 nan 8.270 nan 0.000 0.564 188 K N 0.388 120.822 120.400 0.057 0.000 2.267 188 K HA 0.223 5.261 4.320 1.196 0.000 0.246 188 K C 0.744 177.394 176.600 0.082 0.000 0.954 188 K CA -0.281 56.045 56.287 0.064 0.000 0.824 188 K CB 1.596 34.132 32.500 0.059 0.000 1.167 188 K HN 0.769 nan 8.250 nan 0.000 0.431 189 T N -2.574 112.034 114.554 0.090 0.000 2.896 189 T HA -0.003 5.064 4.350 1.196 0.000 0.263 189 T C 1.227 176.024 174.700 0.162 0.000 1.050 189 T CA 0.676 62.852 62.100 0.126 0.000 1.140 189 T CB -0.274 68.662 68.868 0.112 0.000 0.877 189 T HN 0.435 nan 8.240 nan 0.000 0.457 190 V N -1.592 118.385 119.914 0.105 0.000 3.102 190 V HA 0.562 5.400 4.120 1.196 0.000 0.312 190 V C -1.511 174.618 176.094 0.058 0.000 1.135 190 V CA -1.573 60.775 62.300 0.080 0.000 1.022 190 V CB 1.672 33.515 31.823 0.035 0.000 1.056 190 V HN -0.021 nan 8.190 nan 0.000 0.436 191 D N 2.223 122.647 120.400 0.040 0.000 2.554 191 D HA 0.451 5.808 4.640 1.196 0.000 0.251 191 D C 0.393 176.698 176.300 0.008 0.000 1.213 191 D CA 1.598 55.612 54.000 0.025 0.000 0.900 191 D CB 0.622 41.426 40.800 0.007 0.000 1.135 191 D HN 1.125 nan 8.370 nan 0.000 0.522 192 G N 1.894 110.700 108.800 0.010 0.000 2.798 192 G HA2 0.598 5.276 3.960 1.196 0.000 0.286 192 G HA3 0.598 5.276 3.960 1.196 0.000 0.286 192 G C -2.914 171.978 174.900 -0.014 0.000 1.389 192 G CA -1.299 43.800 45.100 -0.001 0.000 0.894 192 G HN 0.138 nan 8.290 nan 0.000 0.488 193 P HA 0.366 nan 4.420 nan 0.000 0.271 193 P C -0.468 176.840 177.300 0.013 0.000 1.220 193 P CA 0.023 63.105 63.100 -0.029 0.000 0.768 193 P CB 1.553 33.237 31.700 -0.027 0.000 0.848 194 S N 1.542 117.262 115.700 0.034 0.000 2.564 194 S HA 0.166 5.354 4.470 1.196 0.000 0.141 194 S C 1.162 175.873 174.600 0.185 0.000 1.474 194 S CA -0.115 58.141 58.200 0.093 0.000 1.236 194 S CB -0.553 62.707 63.200 0.100 0.000 1.481 194 S HN 0.371 nan 8.310 nan 0.000 0.397 195 S N 2.225 118.022 115.700 0.162 0.000 2.420 195 S HA -0.080 5.108 4.470 1.196 0.000 0.237 195 S C 1.505 176.287 174.600 0.303 0.000 1.023 195 S CA 0.810 59.174 58.200 0.273 0.000 0.991 195 S CB -0.241 63.060 63.200 0.168 0.000 0.792 195 S HN 0.508 nan 8.310 nan 0.000 0.488 196 K N 1.048 121.550 120.400 0.171 0.000 2.404 196 K HA 0.249 5.287 4.320 1.196 0.000 0.194 196 K C -0.188 176.443 176.600 0.053 0.000 1.023 196 K CA 0.360 56.698 56.287 0.084 0.000 1.094 196 K CB 0.007 32.534 32.500 0.045 0.000 0.841 196 K HN 0.530 nan 8.250 nan 0.000 0.523 197 D N -0.940 119.544 120.400 0.139 0.000 2.634 197 D HA 0.036 5.393 4.640 1.196 0.000 0.236 197 D C 0.248 176.696 176.300 0.247 0.000 1.323 197 D CA -0.344 53.717 54.000 0.101 0.000 0.884 197 D CB -0.216 40.615 40.800 0.052 0.000 1.496 197 D HN -0.246 nan 8.370 nan 0.000 0.525 198 W N 2.280 123.580 121.300 0.000 0.000 2.318 198 W HA -0.084 5.292 4.660 1.193 0.000 0.313 198 W C 2.087 178.613 176.519 0.011 0.000 1.221 198 W CA 0.807 58.156 57.345 0.007 0.000 1.266 198 W CB -0.697 28.767 29.460 0.007 0.000 1.150 198 W HN 0.408 nan 8.180 nan 0.000 0.496 199 R N -0.643 120.004 120.500 0.244 0.000 2.105 199 R HA -0.109 4.948 4.340 1.196 0.000 0.239 199 R C 2.393 178.761 176.300 0.113 0.000 1.135 199 R CA 1.485 57.674 56.100 0.149 0.000 0.967 199 R CB -1.321 29.039 30.300 0.100 0.000 0.861 199 R HN 0.260 nan 8.270 nan 0.000 0.442 200 G N 0.033 108.894 108.800 0.102 0.000 2.535 200 G HA2 -0.163 4.514 3.960 1.196 0.000 0.218 200 G HA3 -0.163 4.514 3.960 1.196 0.000 0.218 200 G C 1.216 176.161 174.900 0.074 0.000 1.122 200 G CA 0.730 45.873 45.100 0.072 0.000 0.769 200 G HN 0.464 nan 8.290 nan 0.000 0.549 201 G N -0.290 108.563 108.800 0.088 0.000 2.838 201 G HA2 0.105 4.783 3.960 1.196 0.000 0.210 201 G HA3 0.105 4.783 3.960 1.196 0.000 0.210 201 G C 0.900 175.834 174.900 0.057 0.000 1.153 201 G CA -0.518 44.619 45.100 0.063 0.000 0.778 201 G HN 0.153 nan 8.290 nan 0.000 0.539 202 R N 0.806 121.348 120.500 0.070 0.000 2.594 202 R HA 0.382 5.439 4.340 1.196 0.000 0.272 202 R C 0.481 176.838 176.300 0.094 0.000 1.074 202 R CA -0.320 55.825 56.100 0.074 0.000 1.105 202 R CB 0.343 30.693 30.300 0.082 0.000 1.008 202 R HN 0.089 nan 8.270 nan 0.000 0.472 203 A N 2.201 125.092 122.820 0.118 0.000 2.540 203 A HA 0.077 5.115 4.320 1.196 0.000 0.268 203 A C 1.515 179.208 177.584 0.182 0.000 1.061 203 A CA 0.834 52.987 52.037 0.193 0.000 0.821 203 A CB -0.315 18.854 19.000 0.281 0.000 0.970 203 A HN 0.848 nan 8.150 nan 0.000 0.524 204 A N 3.026 125.916 122.820 0.116 0.000 1.883 204 A HA -0.068 4.969 4.320 1.196 0.000 0.217 204 A C 2.191 179.743 177.584 -0.054 0.000 1.186 204 A CA 2.143 54.205 52.037 0.042 0.000 0.624 204 A CB -0.448 18.570 19.000 0.030 0.000 0.822 204 A HN 0.837 nan 8.150 nan 0.000 0.444 205 S N -1.586 113.988 115.700 -0.210 0.000 2.631 205 S HA 0.278 5.466 4.470 1.196 0.000 0.217 205 S C 0.073 174.104 174.600 -0.948 0.000 0.958 205 S CA 0.063 57.915 58.200 -0.579 0.000 0.920 205 S CB -0.337 62.405 63.200 -0.762 0.000 0.776 205 S HN 0.532 nan 8.310 nan 0.000 0.517 206 F N 1.002 120.968 119.950 0.027 0.000 2.817 206 F HA 0.417 5.662 4.527 1.196 0.000 0.319 206 F C 0.170 175.984 175.800 0.025 0.000 1.136 206 F CA -0.734 57.279 58.000 0.022 0.000 1.177 206 F CB 0.220 39.231 39.000 0.019 0.000 1.088 206 F HN -0.023 nan 8.300 nan 0.000 0.520 207 N N -0.191 118.570 118.700 0.102 0.000 2.494 207 N HA 0.541 5.999 4.740 1.196 0.000 0.270 207 N C -1.473 174.073 175.510 0.060 0.000 1.285 207 N CA -0.655 52.449 53.050 0.091 0.000 0.812 207 N CB 2.399 40.949 38.487 0.106 0.000 1.557 207 N HN -0.121 nan 8.380 nan 0.000 0.487 208 I N 1.740 122.349 120.570 0.065 0.000 2.331 208 I HA 0.397 5.285 4.170 1.196 0.000 0.292 208 I C -0.666 175.528 176.117 0.128 0.000 0.998 208 I CA -0.350 60.995 61.300 0.075 0.000 1.267 208 I CB 0.747 38.760 38.000 0.022 0.000 1.386 208 I HN 0.316 nan 8.210 nan 0.000 0.476 209 I N 8.695 129.361 120.570 0.160 0.000 2.420 209 I HA 0.316 5.203 4.170 1.196 0.000 0.282 209 I C -2.379 173.829 176.117 0.153 0.000 1.019 209 I CA -2.011 59.377 61.300 0.146 0.000 1.130 209 I CB 1.479 39.535 38.000 0.092 0.000 1.262 209 I HN 0.213 nan 8.210 nan 0.000 0.454 210 P HA 0.064 nan 4.420 nan 0.000 0.267 210 P C -0.470 176.783 177.300 -0.078 0.000 1.200 210 P CA 0.179 63.260 63.100 -0.032 0.000 0.772 210 P CB 0.801 32.497 31.700 -0.007 0.000 0.855 211 S N 1.123 116.720 115.700 -0.172 0.000 2.565 211 S HA 0.515 5.702 4.470 1.196 0.000 0.269 211 S C -0.784 173.726 174.600 -0.149 0.000 1.153 211 S CA -0.564 57.562 58.200 -0.122 0.000 0.835 211 S CB 0.733 63.875 63.200 -0.098 0.000 1.122 211 S HN 0.239 nan 8.310 nan 0.000 0.462 212 S N 1.427 117.061 115.700 -0.111 0.000 2.632 212 S HA 0.738 5.926 4.470 1.196 0.000 0.267 212 S C -0.271 174.275 174.600 -0.089 0.000 1.276 212 S CA -0.403 57.736 58.200 -0.103 0.000 0.998 212 S CB 1.450 64.600 63.200 -0.083 0.000 0.953 212 S HN 0.788 nan 8.310 nan 0.000 0.547 213 T N -0.598 113.910 114.554 -0.076 0.000 2.956 213 T HA 0.575 5.643 4.350 1.196 0.000 0.312 213 T C 0.433 175.105 174.700 -0.048 0.000 1.151 213 T CA -0.337 61.729 62.100 -0.057 0.000 1.024 213 T CB 1.200 70.042 68.868 -0.044 0.000 1.140 213 T HN 0.616 nan 8.240 nan 0.000 0.473 214 G N 1.211 109.987 108.800 -0.041 0.000 3.192 214 G HA2 0.454 5.132 3.960 1.196 0.000 0.239 214 G HA3 0.454 5.132 3.960 1.196 0.000 0.239 214 G C 1.405 176.284 174.900 -0.035 0.000 1.084 214 G CA 0.607 45.685 45.100 -0.038 0.000 0.784 214 G HN 0.946 nan 8.290 nan 0.000 0.540 215 A N 1.376 124.176 122.820 -0.033 0.000 1.883 215 A HA 0.207 5.245 4.320 1.196 0.000 0.217 215 A C 2.744 180.304 177.584 -0.040 0.000 1.186 215 A CA 2.272 54.287 52.037 -0.036 0.000 0.624 215 A CB -0.669 18.309 19.000 -0.036 0.000 0.822 215 A HN 0.708 nan 8.150 nan 0.000 0.444 216 A N -0.527 122.271 122.820 -0.038 0.000 1.877 216 A HA -0.163 4.874 4.320 1.196 0.000 0.216 216 A C 2.131 179.692 177.584 -0.039 0.000 1.186 216 A CA 2.079 54.094 52.037 -0.037 0.000 0.620 216 A CB -0.459 18.523 19.000 -0.031 0.000 0.822 216 A HN 0.508 nan 8.150 nan 0.000 0.443 217 K N -0.438 119.939 120.400 -0.038 0.000 2.097 217 K HA -0.049 4.989 4.320 1.196 0.000 0.206 217 K C 2.110 178.685 176.600 -0.041 0.000 1.049 217 K CA 1.156 57.420 56.287 -0.038 0.000 0.933 217 K CB -0.301 32.177 32.500 -0.036 0.000 0.717 217 K HN 0.412 nan 8.250 nan 0.000 0.442 218 A N 0.291 123.087 122.820 -0.041 0.000 1.972 218 A HA -0.117 4.921 4.320 1.196 0.000 0.219 218 A C 2.160 179.714 177.584 -0.049 0.000 1.169 218 A CA 1.448 53.459 52.037 -0.043 0.000 0.635 218 A CB -0.589 18.388 19.000 -0.038 0.000 0.810 218 A HN 0.135 nan 8.150 nan 0.000 0.446 219 V N 0.037 119.922 119.914 -0.048 0.000 2.380 219 V HA -0.259 4.578 4.120 1.196 0.000 0.251 219 V C 2.730 178.791 176.094 -0.055 0.000 1.063 219 V CA 1.994 64.264 62.300 -0.051 0.000 1.055 219 V CB -1.388 30.404 31.823 -0.052 0.000 0.657 219 V HN 0.634 nan 8.190 nan 0.000 0.455 220 G N -0.572 108.195 108.800 -0.056 0.000 2.498 220 G HA2 -0.188 4.489 3.960 1.196 0.000 0.219 220 G HA3 -0.188 4.489 3.960 1.196 0.000 0.219 220 G C 1.614 176.483 174.900 -0.053 0.000 1.119 220 G CA 0.453 45.520 45.100 -0.056 0.000 0.766 220 G HN 0.453 nan 8.290 nan 0.000 0.552 221 K N 0.254 120.620 120.400 -0.057 0.000 2.137 221 K HA 0.037 5.074 4.320 1.196 0.000 0.202 221 K C 2.467 179.018 176.600 -0.080 0.000 1.052 221 K CA 1.190 57.437 56.287 -0.068 0.000 0.961 221 K CB -0.148 32.306 32.500 -0.076 0.000 0.741 221 K HN 0.418 nan 8.250 nan 0.000 0.452 222 V N -1.415 118.452 119.914 -0.077 0.000 3.649 222 V HA 0.164 5.001 4.120 1.196 0.000 0.275 222 V C 0.442 176.512 176.094 -0.039 0.000 1.281 222 V CA 0.253 62.509 62.300 -0.074 0.000 1.143 222 V CB -0.077 31.706 31.823 -0.067 0.000 0.892 222 V HN -0.019 nan 8.190 nan 0.000 0.441 223 L N 1.117 122.317 121.223 -0.038 0.000 2.440 223 L HA 0.516 5.574 4.340 1.196 0.000 0.261 223 L C -1.940 174.908 176.870 -0.035 0.000 1.382 223 L CA -1.720 53.105 54.840 -0.025 0.000 0.871 223 L CB 1.470 43.511 42.059 -0.029 0.000 1.052 223 L HN 0.000 nan 8.230 nan 0.000 0.509 224 P HA -0.187 nan 4.420 nan 0.000 0.217 224 P C 0.534 177.819 177.300 -0.025 0.000 1.148 224 P CA 1.453 64.538 63.100 -0.024 0.000 0.834 224 P CB 0.326 32.019 31.700 -0.012 0.000 0.783 225 D N -1.114 119.278 120.400 -0.014 0.000 2.310 225 D HA -0.094 5.263 4.640 1.196 0.000 0.212 225 D C 1.385 177.625 176.300 -0.101 0.000 0.965 225 D CA 0.809 54.807 54.000 -0.003 0.000 0.879 225 D CB -0.673 40.182 40.800 0.092 0.000 0.921 225 D HN 0.246 nan 8.370 nan 0.000 0.510 226 L N -0.147 120.990 121.223 -0.144 0.000 2.728 226 L HA 0.138 5.196 4.340 1.196 0.000 0.238 226 L C 0.525 177.331 176.870 -0.105 0.000 1.143 226 L CA -0.370 54.355 54.840 -0.191 0.000 0.937 226 L CB -0.246 41.680 42.059 -0.222 0.000 1.225 226 L HN 0.014 nan 8.230 nan 0.000 0.507 227 N N 0.776 119.433 118.700 -0.072 0.000 2.412 227 N HA 0.039 5.496 4.740 1.196 0.000 0.258 227 N C 1.245 176.728 175.510 -0.045 0.000 1.236 227 N CA 0.895 53.914 53.050 -0.051 0.000 0.882 227 N CB 0.541 39.005 38.487 -0.039 0.000 1.066 227 N HN 0.304 nan 8.380 nan 0.000 0.465 228 G N 2.761 111.537 108.800 -0.040 0.000 2.184 228 G HA2 -0.311 4.367 3.960 1.196 0.000 0.264 228 G HA3 -0.311 4.367 3.960 1.196 0.000 0.264 228 G C 0.728 175.609 174.900 -0.032 0.000 0.975 228 G CA 0.521 45.602 45.100 -0.032 0.000 0.642 228 G HN 0.679 nan 8.290 nan 0.000 0.536 229 K N -0.651 119.723 120.400 -0.044 0.000 2.353 229 K HA 0.486 5.524 4.320 1.196 0.000 0.195 229 K C 0.543 177.125 176.600 -0.031 0.000 1.031 229 K CA 0.229 56.492 56.287 -0.040 0.000 1.079 229 K CB 0.558 33.019 32.500 -0.066 0.000 0.857 229 K HN 0.377 nan 8.250 nan 0.000 0.535 230 L N -0.031 121.171 121.223 -0.035 0.000 2.431 230 L HA 0.415 5.473 4.340 1.196 0.000 0.266 230 L C -0.508 176.348 176.870 -0.024 0.000 0.978 230 L CA -0.655 54.171 54.840 -0.025 0.000 0.822 230 L CB 2.420 44.459 42.059 -0.034 0.000 1.310 230 L HN -0.187 nan 8.230 nan 0.000 0.409 231 T N 0.603 115.147 114.554 -0.016 0.000 2.792 231 T HA 0.876 5.943 4.350 1.196 0.000 0.303 231 T C -0.825 173.864 174.700 -0.019 0.000 1.310 231 T CA 0.143 62.230 62.100 -0.021 0.000 1.007 231 T CB 2.198 71.052 68.868 -0.022 0.000 1.335 231 T HN 0.942 nan 8.240 nan 0.000 0.504 232 G N 0.776 109.558 108.800 -0.030 0.000 2.427 232 G HA2 0.607 5.285 3.960 1.196 0.000 0.306 232 G HA3 0.607 5.285 3.960 1.196 0.000 0.306 232 G C -1.641 173.220 174.900 -0.066 0.000 1.280 232 G CA -0.193 44.886 45.100 -0.036 0.000 0.837 232 G HN 1.000 nan 8.290 nan 0.000 0.482 233 M N -1.505 118.038 119.600 -0.094 0.000 3.385 233 M HA 0.891 6.088 4.480 1.196 0.000 0.286 233 M C -0.442 175.739 176.300 -0.198 0.000 1.381 233 M CA -0.902 54.299 55.300 -0.164 0.000 0.813 233 M CB 1.496 33.957 32.600 -0.233 0.000 1.731 233 M HN 1.095 nan 8.290 nan 0.000 0.460 234 S N -0.879 114.638 115.700 -0.304 0.000 2.588 234 S HA 0.891 6.079 4.470 1.196 0.000 0.275 234 S C -2.204 172.140 174.600 -0.427 0.000 1.130 234 S CA -0.624 57.432 58.200 -0.240 0.000 0.855 234 S CB 1.249 64.400 63.200 -0.082 0.000 1.116 234 S HN 0.521 nan 8.310 nan 0.000 0.472 235 F N 2.774 122.744 119.950 0.033 0.000 2.496 235 F HA 0.532 5.777 4.527 1.197 0.000 0.341 235 F C 0.404 176.229 175.800 0.041 0.000 1.134 235 F CA -0.771 57.244 58.000 0.025 0.000 0.968 235 F CB 1.554 40.564 39.000 0.017 0.000 1.205 235 F HN 0.349 nan 8.300 nan 0.000 0.436 236 R N 3.169 123.782 120.500 0.187 0.000 2.265 236 R HA 0.613 5.670 4.340 1.196 0.000 0.314 236 R C -0.439 175.934 176.300 0.122 0.000 1.053 236 R CA -0.415 55.760 56.100 0.125 0.000 0.931 236 R CB 1.169 31.499 30.300 0.051 0.000 1.024 236 R HN 0.515 nan 8.270 nan 0.000 0.457 237 V N 0.076 120.050 119.914 0.100 0.000 3.074 237 V HA 0.545 5.382 4.120 1.196 0.000 0.314 237 V C -2.421 173.682 176.094 0.015 0.000 1.117 237 V CA -2.823 59.509 62.300 0.053 0.000 1.014 237 V CB 2.256 34.105 31.823 0.044 0.000 1.057 237 V HN 0.430 nan 8.190 nan 0.000 0.438 238 P HA 0.186 nan 4.420 nan 0.000 0.237 238 P C -0.152 177.112 177.300 -0.060 0.000 1.701 238 P CA 0.557 63.608 63.100 -0.081 0.000 0.955 238 P CB -0.903 30.705 31.700 -0.153 0.000 1.937 239 T N -4.581 109.960 114.554 -0.022 0.000 2.907 239 T HA 0.264 5.332 4.350 1.196 0.000 0.292 239 T C 0.649 175.344 174.700 -0.009 0.000 1.043 239 T CA -0.708 61.383 62.100 -0.015 0.000 1.003 239 T CB 1.824 70.698 68.868 0.009 0.000 1.084 239 T HN -0.160 nan 8.240 nan 0.000 0.483 240 V N 0.203 120.105 119.914 -0.020 0.000 2.719 240 V HA 0.179 5.016 4.120 1.196 0.000 0.252 240 V C 0.149 176.240 176.094 -0.004 0.000 1.065 240 V CA 2.092 64.382 62.300 -0.016 0.000 1.086 240 V CB -0.730 31.070 31.823 -0.039 0.000 0.700 240 V HN 1.104 nan 8.190 nan 0.000 0.467 241 D N -2.806 117.586 120.400 -0.013 0.000 2.742 241 D HA 0.388 5.745 4.640 1.196 0.000 0.262 241 D C -1.260 175.028 176.300 -0.020 0.000 1.240 241 D CA 0.537 54.533 54.000 -0.007 0.000 0.752 241 D CB 1.933 42.730 40.800 -0.005 0.000 1.290 241 D HN 0.073 nan 8.370 nan 0.000 0.420 242 V N 0.444 120.327 119.914 -0.052 0.000 3.322 242 V HA 0.054 4.892 4.120 1.196 0.000 0.477 242 V C -0.544 175.442 176.094 -0.180 0.000 0.682 242 V CA 0.438 62.702 62.300 -0.059 0.000 2.020 242 V CB -1.000 30.880 31.823 0.094 0.000 2.473 242 V HN 0.655 nan 8.190 nan 0.000 0.500 243 S N 2.635 118.035 115.700 -0.500 0.000 2.667 243 S HA 0.912 6.100 4.470 1.196 0.000 0.292 243 S C -0.551 173.715 174.600 -0.556 0.000 1.126 243 S CA -0.313 57.484 58.200 -0.671 0.000 0.881 243 S CB 2.590 65.035 63.200 -1.258 0.000 1.132 243 S HN 1.551 nan 8.310 nan 0.000 0.492 244 V N 1.500 121.203 119.914 -0.352 0.000 2.709 244 V HA 0.668 5.506 4.120 1.196 0.000 0.308 244 V C -1.270 174.788 176.094 -0.061 0.000 1.062 244 V CA -0.500 61.586 62.300 -0.357 0.000 0.901 244 V CB 1.910 33.168 31.823 -0.942 0.000 1.003 244 V HN 0.677 nan 8.190 nan 0.000 0.425 245 V N 5.340 125.246 119.914 -0.012 0.000 2.439 245 V HA 0.470 5.307 4.120 1.196 0.000 0.282 245 V C -0.406 175.647 176.094 -0.069 0.000 1.039 245 V CA -0.320 61.981 62.300 0.001 0.000 0.913 245 V CB 1.694 33.504 31.823 -0.023 0.000 0.983 245 V HN 0.928 nan 8.190 nan 0.000 0.460 246 D N 4.971 125.351 120.400 -0.034 0.000 2.464 246 D HA 0.279 5.637 4.640 1.196 0.000 0.243 246 D C -1.022 175.277 176.300 -0.001 0.000 1.104 246 D CA -0.402 53.578 54.000 -0.033 0.000 0.883 246 D CB 1.489 42.277 40.800 -0.021 0.000 1.050 246 D HN 0.321 nan 8.370 nan 0.000 0.524 247 L N 3.612 124.843 121.223 0.012 0.000 2.265 247 L HA 0.468 5.525 4.340 1.196 0.000 0.289 247 L C -0.641 176.242 176.870 0.022 0.000 1.033 247 L CA -0.128 54.727 54.840 0.026 0.000 0.814 247 L CB 1.560 43.644 42.059 0.040 0.000 1.203 247 L HN 0.132 nan 8.230 nan 0.000 0.423 248 T N 5.635 120.200 114.554 0.018 0.000 2.756 248 T HA 0.646 5.714 4.350 1.196 0.000 0.290 248 T C -0.513 174.239 174.700 0.087 0.000 0.985 248 T CA -0.359 61.735 62.100 -0.010 0.000 0.955 248 T CB 0.908 69.761 68.868 -0.024 0.000 0.930 248 T HN 0.566 nan 8.240 nan 0.000 0.451 249 V N 1.711 121.691 119.914 0.109 0.000 2.925 249 V HA 0.713 5.550 4.120 1.196 0.000 0.311 249 V C -0.823 175.460 176.094 0.315 0.000 1.104 249 V CA -1.488 60.928 62.300 0.194 0.000 0.954 249 V CB 2.126 34.027 31.823 0.131 0.000 1.022 249 V HN 0.720 nan 8.190 nan 0.000 0.427 250 R N 3.372 124.039 120.500 0.278 0.000 2.294 250 R HA 0.750 5.808 4.340 1.196 0.000 0.319 250 R C -0.389 176.004 176.300 0.153 0.000 0.984 250 R CA -0.499 55.739 56.100 0.231 0.000 0.861 250 R CB 1.714 32.058 30.300 0.073 0.000 1.104 250 R HN 0.939 nan 8.270 nan 0.000 0.451 251 I N -0.663 119.990 120.570 0.139 0.000 2.648 251 I HA 0.305 5.193 4.170 1.196 0.000 0.304 251 I C 1.033 177.215 176.117 0.108 0.000 1.009 251 I CA -0.807 60.574 61.300 0.136 0.000 1.114 251 I CB 2.031 40.112 38.000 0.137 0.000 1.293 251 I HN 0.697 nan 8.210 nan 0.000 0.449 252 E N 3.594 123.865 120.200 0.118 0.000 2.112 252 E HA 0.035 5.103 4.350 1.196 0.000 0.190 252 E C -0.117 176.533 176.600 0.083 0.000 0.979 252 E CA 0.483 56.935 56.400 0.086 0.000 0.814 252 E CB -0.044 29.702 29.700 0.075 0.000 0.762 252 E HN 0.583 nan 8.360 nan 0.000 0.460 253 K N 1.492 121.965 120.400 0.122 0.000 2.211 253 K HA 0.464 5.501 4.320 1.196 0.000 0.275 253 K C -0.612 176.046 176.600 0.096 0.000 1.024 253 K CA -0.456 55.906 56.287 0.125 0.000 0.887 253 K CB 1.724 34.333 32.500 0.182 0.000 1.084 253 K HN 0.096 nan 8.250 nan 0.000 0.463 254 A N 2.392 125.244 122.820 0.052 0.000 2.520 254 A HA 0.417 5.454 4.320 1.196 0.000 0.245 254 A C -0.209 177.354 177.584 -0.034 0.000 1.072 254 A CA 0.041 52.082 52.037 0.007 0.000 0.761 254 A CB 0.062 19.072 19.000 0.017 0.000 1.004 254 A HN 0.765 nan 8.150 nan 0.000 0.499 255 A N 2.595 125.327 122.820 -0.146 0.000 2.459 255 A HA 0.669 5.706 4.320 1.196 0.000 0.296 255 A C 0.169 177.645 177.584 -0.181 0.000 1.039 255 A CA 0.063 51.950 52.037 -0.250 0.000 0.698 255 A CB 0.747 19.249 19.000 -0.830 0.000 1.261 255 A HN 2.023 nan 8.150 nan 0.000 0.405 256 S N 1.380 117.030 115.700 -0.083 0.000 2.600 256 S HA 0.260 5.447 4.470 1.196 0.000 0.265 256 S C 0.879 175.483 174.600 0.006 0.000 1.325 256 S CA 0.170 58.368 58.200 -0.003 0.000 1.002 256 S CB 0.160 63.380 63.200 0.033 0.000 0.921 256 S HN 0.985 nan 8.310 nan 0.000 0.554 257 Y N 1.038 121.322 120.300 -0.026 0.000 2.224 257 Y HA -0.105 5.162 4.550 1.196 0.000 0.289 257 Y C 1.792 177.724 175.900 0.054 0.000 1.146 257 Y CA 2.148 60.254 58.100 0.010 0.000 1.182 257 Y CB -0.467 38.014 38.460 0.034 0.000 0.983 257 Y HN 0.728 nan 8.280 nan 0.000 0.524 258 D N -0.386 120.073 120.400 0.098 0.000 2.178 258 D HA -0.140 5.217 4.640 1.196 0.000 0.202 258 D C 2.238 178.542 176.300 0.006 0.000 0.974 258 D CA 1.284 55.321 54.000 0.061 0.000 0.841 258 D CB -0.429 40.425 40.800 0.089 0.000 0.953 258 D HN 0.449 nan 8.370 nan 0.000 0.478 259 A N 0.572 123.390 122.820 -0.003 0.000 1.898 259 A HA -0.094 4.943 4.320 1.196 0.000 0.216 259 A C 2.351 179.975 177.584 0.067 0.000 1.181 259 A CA 0.682 52.741 52.037 0.037 0.000 0.620 259 A CB -0.572 18.454 19.000 0.044 0.000 0.819 259 A HN 0.167 nan 8.150 nan 0.000 0.442 260 I N -0.600 119.910 120.570 -0.101 0.000 2.179 260 I HA -0.276 4.611 4.170 1.196 0.000 0.242 260 I C 2.501 178.549 176.117 -0.116 0.000 1.088 260 I CA 1.635 62.873 61.300 -0.103 0.000 1.357 260 I CB -0.293 37.515 38.000 -0.319 0.000 1.051 260 I HN 0.282 nan 8.210 nan 0.000 0.409 261 K N 0.521 120.827 120.400 -0.156 0.000 2.032 261 K HA -0.163 4.875 4.320 1.196 0.000 0.209 261 K C 2.239 178.812 176.600 -0.044 0.000 1.048 261 K CA 1.937 58.250 56.287 0.043 0.000 0.927 261 K CB -0.196 32.398 32.500 0.158 0.000 0.712 261 K HN 0.179 nan 8.250 nan 0.000 0.441 262 S N 0.650 116.316 115.700 -0.057 0.000 2.399 262 S HA -0.149 5.038 4.470 1.196 0.000 0.231 262 S C 2.052 176.583 174.600 -0.115 0.000 1.022 262 S CA 1.154 59.291 58.200 -0.105 0.000 0.983 262 S CB -0.217 62.959 63.200 -0.040 0.000 0.803 262 S HN 0.441 nan 8.310 nan 0.000 0.480 263 A N 1.648 124.437 122.820 -0.052 0.000 1.873 263 A HA -0.006 5.031 4.320 1.196 0.000 0.215 263 A C 2.065 179.571 177.584 -0.130 0.000 1.186 263 A CA 1.138 53.131 52.037 -0.074 0.000 0.616 263 A CB -0.683 18.311 19.000 -0.011 0.000 0.823 263 A HN 0.477 nan 8.150 nan 0.000 0.442 264 I N -0.559 119.909 120.570 -0.170 0.000 2.226 264 I HA -0.256 4.632 4.170 1.196 0.000 0.245 264 I C 2.520 178.558 176.117 -0.132 0.000 1.100 264 I CA 1.802 62.990 61.300 -0.186 0.000 1.374 264 I CB -0.270 37.478 38.000 -0.419 0.000 1.057 264 I HN 0.372 nan 8.210 nan 0.000 0.413 265 K N 0.975 121.184 120.400 -0.317 0.000 2.009 265 K HA -0.180 4.857 4.320 1.196 0.000 0.210 265 K C 2.323 178.790 176.600 -0.222 0.000 1.049 265 K CA 1.941 57.922 56.287 -0.509 0.000 0.929 265 K CB -0.032 31.959 32.500 -0.850 0.000 0.714 265 K HN 0.122 nan 8.250 nan 0.000 0.440 266 S N 0.495 116.090 115.700 -0.175 0.000 2.359 266 S HA -0.197 4.990 4.470 1.196 0.000 0.224 266 S C 2.028 176.582 174.600 -0.076 0.000 1.035 266 S CA 1.331 59.465 58.200 -0.108 0.000 1.018 266 S CB -0.415 62.727 63.200 -0.097 0.000 0.876 266 S HN 0.548 nan 8.310 nan 0.000 0.448 267 A N 1.672 124.446 122.820 -0.077 0.000 1.908 267 A HA -0.137 4.901 4.320 1.196 0.000 0.218 267 A C 2.345 179.918 177.584 -0.019 0.000 1.181 267 A CA 2.137 54.144 52.037 -0.051 0.000 0.627 267 A CB -0.987 17.979 19.000 -0.057 0.000 0.818 267 A HN 0.652 nan 8.150 nan 0.000 0.445 268 S N -0.315 115.384 115.700 -0.001 0.000 2.474 268 S HA -0.095 5.093 4.470 1.196 0.000 0.235 268 S C 1.312 175.933 174.600 0.034 0.000 0.997 268 S CA 1.259 59.488 58.200 0.048 0.000 0.949 268 S CB -0.314 62.961 63.200 0.125 0.000 0.766 268 S HN 0.708 nan 8.310 nan 0.000 0.517 269 E N 0.760 120.961 120.200 0.001 0.000 2.460 269 E HA 0.246 5.313 4.350 1.196 0.000 0.200 269 E C 1.390 177.986 176.600 -0.006 0.000 1.011 269 E CA 0.223 56.623 56.400 0.000 0.000 0.912 269 E CB 0.256 29.945 29.700 -0.017 0.000 0.953 269 E HN 0.616 nan 8.360 nan 0.000 0.494 270 G N 2.203 110.994 108.800 -0.014 0.000 3.022 270 G HA2 -0.050 4.627 3.960 1.196 0.000 0.157 270 G HA3 -0.050 4.627 3.960 1.196 0.000 0.157 270 G C 0.834 175.728 174.900 -0.010 0.000 1.468 270 G CA -0.182 44.908 45.100 -0.016 0.000 1.058 270 G HN 0.051 nan 8.290 nan 0.000 0.581 271 K N -0.335 120.057 120.400 -0.014 0.000 2.442 271 K HA 0.149 5.187 4.320 1.196 0.000 0.198 271 K C 1.662 178.258 176.600 -0.007 0.000 1.042 271 K CA 0.820 57.101 56.287 -0.010 0.000 0.958 271 K CB -0.107 32.384 32.500 -0.014 0.000 0.766 271 K HN 0.216 nan 8.250 nan 0.000 0.474 272 L N 1.272 122.492 121.223 -0.005 0.000 2.653 272 L HA 0.160 5.218 4.340 1.196 0.000 0.231 272 L C 0.458 177.339 176.870 0.018 0.000 1.153 272 L CA -0.429 54.413 54.840 0.002 0.000 0.933 272 L CB 0.189 42.248 42.059 0.000 0.000 1.175 272 L HN 0.159 nan 8.230 nan 0.000 0.473 273 K N 0.179 120.589 120.400 0.018 0.000 2.436 273 K HA 0.183 5.221 4.320 1.196 0.000 0.275 273 K C 1.224 177.842 176.600 0.031 0.000 0.999 273 K CA 1.071 57.377 56.287 0.031 0.000 0.980 273 K CB 0.518 33.033 32.500 0.026 0.000 0.919 273 K HN 0.193 nan 8.250 nan 0.000 0.484 274 G N 3.462 112.290 108.800 0.047 0.000 2.299 274 G HA2 -0.245 4.432 3.960 1.196 0.000 0.237 274 G HA3 -0.245 4.432 3.960 1.196 0.000 0.237 274 G C 0.656 175.582 174.900 0.042 0.000 1.027 274 G CA 0.285 45.410 45.100 0.042 0.000 0.619 274 G HN 0.520 nan 8.290 nan 0.000 0.513 275 I N 0.339 120.932 120.570 0.038 0.000 2.685 275 I HA 0.458 5.345 4.170 1.196 0.000 0.251 275 I C 1.440 177.595 176.117 0.062 0.000 1.102 275 I CA 0.344 61.665 61.300 0.035 0.000 1.442 275 I CB -0.488 37.520 38.000 0.013 0.000 1.194 275 I HN 0.339 nan 8.210 nan 0.000 0.448 276 I N 0.988 121.600 120.570 0.069 0.000 2.412 276 I HA 0.591 5.478 4.170 1.196 0.000 0.296 276 I C 0.082 176.285 176.117 0.143 0.000 0.987 276 I CA -0.344 61.017 61.300 0.101 0.000 1.180 276 I CB 1.675 39.721 38.000 0.077 0.000 1.340 276 I HN 0.071 nan 8.210 nan 0.000 0.455 277 G N 5.337 114.253 108.800 0.193 0.000 2.454 277 G HA2 0.445 5.122 3.960 1.196 0.000 0.329 277 G HA3 0.445 5.122 3.960 1.196 0.000 0.329 277 G C -2.205 172.896 174.900 0.335 0.000 1.177 277 G CA -0.390 44.852 45.100 0.236 0.000 0.951 277 G HN 0.567 nan 8.290 nan 0.000 0.485 278 Y N 0.657 121.078 120.300 0.201 0.000 2.391 278 Y HA 0.643 5.910 4.550 1.195 0.000 0.341 278 Y C -1.037 174.990 175.900 0.212 0.000 0.965 278 Y CA -0.783 57.465 58.100 0.247 0.000 1.067 278 Y CB 2.194 40.773 38.460 0.200 0.000 1.199 278 Y HN 0.469 nan 8.280 nan 0.000 0.450 279 V N 5.918 125.638 119.914 -0.324 0.000 2.925 279 V HA 0.379 5.217 4.120 1.196 0.000 0.311 279 V C -0.673 175.204 176.094 -0.361 0.000 1.104 279 V CA -0.578 61.615 62.300 -0.178 0.000 0.954 279 V CB 2.287 34.145 31.823 0.058 0.000 1.022 279 V HN 0.882 nan 8.190 nan 0.000 0.427 280 E N 2.532 122.647 120.200 -0.142 0.000 2.968 280 E HA 0.277 5.345 4.350 1.196 0.000 0.202 280 E C -0.492 176.099 176.600 -0.016 0.000 0.979 280 E CA -0.079 56.277 56.400 -0.075 0.000 1.192 280 E CB 1.085 30.815 29.700 0.050 0.000 1.059 280 E HN 0.705 nan 8.360 nan 0.000 0.470 281 E N 0.468 120.653 120.200 -0.025 0.000 2.264 281 E HA 0.193 5.261 4.350 1.196 0.000 0.260 281 E C -0.722 175.864 176.600 -0.024 0.000 0.961 281 E CA -0.800 55.585 56.400 -0.025 0.000 0.834 281 E CB 1.012 30.683 29.700 -0.047 0.000 1.230 281 E HN -0.052 nan 8.360 nan 0.000 0.412 282 D N 1.802 122.184 120.400 -0.031 0.000 2.885 282 D HA 0.114 5.471 4.640 1.196 0.000 0.234 282 D C -0.261 176.005 176.300 -0.056 0.000 1.129 282 D CA 0.370 54.356 54.000 -0.023 0.000 0.991 282 D CB -0.466 40.321 40.800 -0.022 0.000 1.137 282 D HN 0.172 nan 8.370 nan 0.000 0.459 283 L N -0.076 121.100 121.223 -0.078 0.000 2.454 283 L HA 0.511 5.569 4.340 1.196 0.000 0.256 283 L C 0.755 177.530 176.870 -0.158 0.000 1.136 283 L CA -0.888 53.829 54.840 -0.205 0.000 0.804 283 L CB 0.980 42.792 42.059 -0.412 0.000 1.181 283 L HN -0.053 nan 8.230 nan 0.000 0.469 284 V N -2.994 116.743 119.914 -0.296 0.000 3.158 284 V HA 0.407 5.245 4.120 1.196 0.000 0.311 284 V C 0.854 176.678 176.094 -0.449 0.000 1.181 284 V CA -0.046 62.118 62.300 -0.227 0.000 1.054 284 V CB 1.317 33.090 31.823 -0.082 0.000 1.085 284 V HN 0.882 nan 8.190 nan 0.000 0.446 285 S N 0.598 116.138 115.700 -0.267 0.000 2.378 285 S HA -0.301 4.887 4.470 1.196 0.000 0.229 285 S C 1.810 176.359 174.600 -0.084 0.000 1.052 285 S CA 2.716 60.848 58.200 -0.113 0.000 1.084 285 S CB -1.719 61.597 63.200 0.194 0.000 0.950 285 S HN 1.838 nan 8.310 nan 0.000 0.440 286 T N -0.658 113.824 114.554 -0.119 0.000 2.977 286 T HA -0.058 5.010 4.350 1.196 0.000 0.271 286 T C 1.161 175.725 174.700 -0.227 0.000 1.105 286 T CA 1.264 63.283 62.100 -0.135 0.000 1.116 286 T CB -0.635 68.159 68.868 -0.122 0.000 0.878 286 T HN 0.364 nan 8.240 nan 0.000 0.509 287 D N 0.582 120.740 120.400 -0.403 0.000 2.348 287 D HA 0.040 5.398 4.640 1.196 0.000 0.216 287 D C 0.649 176.518 176.300 -0.719 0.000 0.970 287 D CA 0.657 54.296 54.000 -0.602 0.000 0.889 287 D CB -0.195 40.108 40.800 -0.827 0.000 0.912 287 D HN 0.531 nan 8.370 nan 0.000 0.524 288 F N 0.159 119.966 119.950 -0.238 0.000 2.678 288 F HA 0.127 5.372 4.527 1.196 0.000 0.305 288 F C 0.788 176.561 175.800 -0.046 0.000 1.090 288 F CA -0.340 57.577 58.000 -0.139 0.000 1.272 288 F CB 0.223 39.129 39.000 -0.156 0.000 1.060 288 F HN -0.341 nan 8.300 nan 0.000 0.576 289 V N 1.123 121.055 119.914 0.030 0.000 2.529 289 V HA 0.333 5.171 4.120 1.196 0.000 0.292 289 V C 1.208 177.295 176.094 -0.011 0.000 1.028 289 V CA 0.985 63.293 62.300 0.014 0.000 1.074 289 V CB 0.261 32.025 31.823 -0.099 0.000 0.958 289 V HN 0.664 nan 8.190 nan 0.000 0.481 290 G N 3.661 112.470 108.800 0.014 0.000 2.175 290 G HA2 -0.206 4.472 3.960 1.196 0.000 0.244 290 G HA3 -0.206 4.472 3.960 1.196 0.000 0.244 290 G C 0.133 175.086 174.900 0.087 0.000 0.982 290 G CA 0.133 45.096 45.100 -0.228 0.000 0.641 290 G HN 0.719 nan 8.290 nan 0.000 0.527 291 D N 1.126 121.681 120.400 0.259 0.000 2.348 291 D HA 0.416 5.774 4.640 1.196 0.000 0.253 291 D C 1.764 178.339 176.300 0.459 0.000 1.161 291 D CA 0.564 54.756 54.000 0.321 0.000 0.876 291 D CB 1.066 42.064 40.800 0.330 0.000 1.160 291 D HN 0.334 nan 8.370 nan 0.000 0.459 292 S N 3.404 119.336 115.700 0.387 0.000 2.603 292 S HA 0.059 5.246 4.470 1.196 0.000 0.220 292 S C 0.936 175.621 174.600 0.142 0.000 0.967 292 S CA -0.269 58.080 58.200 0.249 0.000 0.920 292 S CB 0.334 63.628 63.200 0.155 0.000 0.773 292 S HN 0.281 nan 8.310 nan 0.000 0.529 293 R N 1.395 122.002 120.500 0.179 0.000 2.679 293 R HA 0.434 5.492 4.340 1.196 0.000 0.269 293 R C 1.354 177.739 176.300 0.143 0.000 1.076 293 R CA 0.370 56.555 56.100 0.141 0.000 1.160 293 R CB 0.233 30.630 30.300 0.161 0.000 1.054 293 R HN 0.152 nan 8.270 nan 0.000 0.507 294 S N -0.765 114.996 115.700 0.101 0.000 2.425 294 S HA 0.021 5.209 4.470 1.196 0.000 0.225 294 S C 0.245 174.899 174.600 0.090 0.000 1.024 294 S CA 0.641 58.895 58.200 0.090 0.000 0.951 294 S CB 0.237 63.460 63.200 0.039 0.000 0.796 294 S HN 0.509 nan 8.310 nan 0.000 0.498 295 S N 0.527 116.289 115.700 0.103 0.000 2.706 295 S HA 0.523 5.711 4.470 1.196 0.000 0.270 295 S C -1.575 173.119 174.600 0.157 0.000 1.163 295 S CA -0.657 57.606 58.200 0.105 0.000 1.042 295 S CB 0.239 63.471 63.200 0.053 0.000 1.079 295 S HN 0.095 nan 8.310 nan 0.000 0.474 296 I N 5.537 126.208 120.570 0.168 0.000 2.337 296 I HA 0.376 5.264 4.170 1.196 0.000 0.285 296 I C -0.158 176.092 176.117 0.220 0.000 1.041 296 I CA -0.402 61.012 61.300 0.190 0.000 1.199 296 I CB 0.486 38.562 38.000 0.127 0.000 1.370 296 I HN 0.618 nan 8.210 nan 0.000 0.470 297 F N 5.994 126.004 119.950 0.100 0.000 2.578 297 F HA 0.089 5.333 4.527 1.195 0.000 0.381 297 F C 0.735 176.551 175.800 0.026 0.000 1.069 297 F CA 0.059 58.099 58.000 0.067 0.000 1.231 297 F CB 0.299 39.364 39.000 0.109 0.000 1.086 297 F HN 0.448 nan 8.300 nan 0.000 0.564 298 D N 5.852 125.911 120.400 -0.569 0.000 2.467 298 D HA 0.295 5.653 4.640 1.196 0.000 0.220 298 D C 0.769 176.601 176.300 -0.779 0.000 1.103 298 D CA 0.189 53.960 54.000 -0.382 0.000 0.886 298 D CB 1.383 42.211 40.800 0.046 0.000 1.025 298 D HN 0.730 nan 8.370 nan 0.000 0.514 299 A N 4.742 127.125 122.820 -0.729 0.000 1.883 299 A HA -0.200 4.838 4.320 1.196 0.000 0.217 299 A C 1.950 179.512 177.584 -0.035 0.000 1.186 299 A CA 1.297 53.103 52.037 -0.386 0.000 0.624 299 A CB -0.136 18.785 19.000 -0.133 0.000 0.822 299 A HN 0.557 nan 8.150 nan 0.000 0.444 300 K N -0.501 119.871 120.400 -0.048 0.000 2.217 300 K HA 0.088 5.125 4.320 1.196 0.000 0.202 300 K C 2.146 178.733 176.600 -0.023 0.000 1.051 300 K CA 0.790 57.081 56.287 0.007 0.000 0.952 300 K CB -0.202 32.303 32.500 0.007 0.000 0.736 300 K HN 0.451 nan 8.250 nan 0.000 0.453 301 A N 1.741 124.535 122.820 -0.043 0.000 1.968 301 A HA 0.042 5.079 4.320 1.196 0.000 0.217 301 A C 1.443 178.984 177.584 -0.072 0.000 1.169 301 A CA 1.044 53.055 52.037 -0.044 0.000 0.638 301 A CB -0.635 18.349 19.000 -0.027 0.000 0.812 301 A HN 0.325 nan 8.150 nan 0.000 0.446 302 G N -1.193 107.577 108.800 -0.049 0.000 2.651 302 G HA2 0.453 5.130 3.960 1.196 0.000 0.260 302 G HA3 0.453 5.130 3.960 1.196 0.000 0.260 302 G C -0.473 174.320 174.900 -0.179 0.000 1.216 302 G CA 0.035 45.136 45.100 0.002 0.000 0.913 302 G HN 0.654 nan 8.290 nan 0.000 0.535 303 I N -0.922 119.533 120.570 -0.191 0.000 2.787 303 I HA 0.585 5.473 4.170 1.196 0.000 0.294 303 I C -0.640 175.342 176.117 -0.225 0.000 1.365 303 I CA -0.919 60.175 61.300 -0.344 0.000 1.029 303 I CB 1.914 39.779 38.000 -0.224 0.000 1.313 303 I HN 0.751 nan 8.210 nan 0.000 0.431 304 A N 5.660 128.336 122.820 -0.241 0.000 2.337 304 A HA 0.572 5.610 4.320 1.196 0.000 0.329 304 A C -0.167 177.368 177.584 -0.082 0.000 1.146 304 A CA -0.537 51.449 52.037 -0.086 0.000 0.800 304 A CB 1.594 20.627 19.000 0.055 0.000 1.220 304 A HN 0.834 nan 8.150 nan 0.000 0.472 305 L N 1.562 122.752 121.223 -0.054 0.000 2.168 305 L HA 0.234 5.291 4.340 1.196 0.000 0.203 305 L C 0.463 177.366 176.870 0.054 0.000 1.078 305 L CA 1.922 56.769 54.840 0.012 0.000 0.780 305 L CB -0.440 41.678 42.059 0.097 0.000 0.939 305 L HN 0.973 nan 8.230 nan 0.000 0.451 306 N N -4.179 114.571 118.700 0.084 0.000 3.106 306 N HA 0.162 5.619 4.740 1.196 0.000 0.253 306 N C -0.331 175.223 175.510 0.072 0.000 1.506 306 N CA -0.350 52.747 53.050 0.078 0.000 0.876 306 N CB -0.172 38.370 38.487 0.091 0.000 1.452 306 N HN -0.249 nan 8.380 nan 0.000 0.542 307 D N -0.948 119.481 120.400 0.047 0.000 2.403 307 D HA -0.030 5.327 4.640 1.196 0.000 0.227 307 D C -0.125 176.183 176.300 0.013 0.000 0.995 307 D CA 0.852 54.862 54.000 0.016 0.000 0.928 307 D CB -0.288 40.515 40.800 0.005 0.000 0.887 307 D HN 0.457 nan 8.370 nan 0.000 0.529 308 N N -0.689 118.054 118.700 0.071 0.000 2.160 308 N HA 0.018 5.475 4.740 1.196 0.000 0.226 308 N C -0.755 174.880 175.510 0.210 0.000 1.256 308 N CA -0.176 52.928 53.050 0.091 0.000 0.890 308 N CB 1.463 39.989 38.487 0.066 0.000 1.116 308 N HN -0.013 nan 8.380 nan 0.000 0.517 309 F N 1.729 121.682 119.950 0.004 0.000 2.730 309 F HA 0.460 5.704 4.527 1.195 0.000 0.335 309 F C -1.264 174.553 175.800 0.029 0.000 1.212 309 F CA -1.179 56.831 58.000 0.017 0.000 1.016 309 F CB 0.910 39.919 39.000 0.014 0.000 1.290 309 F HN -0.313 nan 8.300 nan 0.000 0.495 310 V N 6.006 125.855 119.914 -0.107 0.000 3.049 310 V HA 0.593 5.431 4.120 1.196 0.000 0.309 310 V C -1.723 174.282 176.094 -0.148 0.000 1.148 310 V CA -0.755 61.474 62.300 -0.119 0.000 0.990 310 V CB 2.344 34.204 31.823 0.062 0.000 1.039 310 V HN 0.745 nan 8.190 nan 0.000 0.430 311 K N 5.298 125.638 120.400 -0.101 0.000 2.307 311 K HA 0.672 5.710 4.320 1.196 0.000 0.263 311 K C -1.633 175.013 176.600 0.078 0.000 0.973 311 K CA -0.612 55.638 56.287 -0.062 0.000 0.846 311 K CB 1.220 33.645 32.500 -0.124 0.000 1.100 311 K HN 0.729 nan 8.250 nan 0.000 0.438 312 L N 4.074 125.366 121.223 0.116 0.000 2.334 312 L HA 0.547 5.605 4.340 1.196 0.000 0.276 312 L C -0.689 176.254 176.870 0.123 0.000 1.014 312 L CA -1.349 53.637 54.840 0.242 0.000 0.815 312 L CB 1.951 44.208 42.059 0.329 0.000 1.268 312 L HN 0.298 nan 8.230 nan 0.000 0.428 313 V N 1.860 121.800 119.914 0.044 0.000 2.495 313 V HA 0.809 5.647 4.120 1.196 0.000 0.298 313 V C -0.137 175.872 176.094 -0.141 0.000 1.031 313 V CA -0.452 61.768 62.300 -0.133 0.000 0.871 313 V CB 1.629 33.305 31.823 -0.246 0.000 0.988 313 V HN 0.870 nan 8.190 nan 0.000 0.432 314 A N 4.244 126.974 122.820 -0.149 0.000 2.381 314 A HA 0.783 5.821 4.320 1.196 0.000 0.299 314 A C -1.438 176.053 177.584 -0.156 0.000 1.049 314 A CA -0.581 51.426 52.037 -0.050 0.000 0.715 314 A CB 0.819 19.882 19.000 0.105 0.000 1.222 314 A HN 0.743 nan 8.150 nan 0.000 0.428 315 W N 0.855 122.048 121.300 -0.178 0.000 2.253 315 W HA 0.633 6.009 4.660 1.194 0.000 0.348 315 W C -0.094 176.420 176.519 -0.010 0.000 1.229 315 W CA 0.460 57.635 57.345 -0.284 0.000 1.335 315 W CB 0.756 29.581 29.460 -1.060 0.000 1.165 315 W HN 0.682 nan 8.180 nan 0.000 0.631 316 Y N -0.793 119.548 120.300 0.069 0.000 2.424 316 Y HA 0.210 5.476 4.550 1.193 0.000 0.323 316 Y C -0.985 174.990 175.900 0.124 0.000 1.174 316 Y CA -1.545 56.604 58.100 0.082 0.000 1.060 316 Y CB 0.793 39.284 38.460 0.051 0.000 1.314 316 Y HN 0.313 nan 8.280 nan 0.000 0.439 317 D N 4.665 125.206 120.400 0.234 0.000 2.383 317 D HA -0.014 5.344 4.640 1.196 0.000 0.245 317 D C 0.755 177.185 176.300 0.217 0.000 1.263 317 D CA 0.206 54.328 54.000 0.204 0.000 0.936 317 D CB 0.527 41.530 40.800 0.339 0.000 1.053 317 D HN 0.867 nan 8.370 nan 0.000 0.507 318 N N 3.322 122.039 118.700 0.029 0.000 2.258 318 N HA -0.226 5.231 4.740 1.196 0.000 0.187 318 N C 0.807 176.453 175.510 0.226 0.000 1.012 318 N CA 1.125 54.258 53.050 0.139 0.000 0.870 318 N CB 0.045 38.476 38.487 -0.094 0.000 0.977 318 N HN 0.562 nan 8.380 nan 0.000 0.434 319 E N -0.392 119.956 120.200 0.247 0.000 2.057 319 E HA -0.007 5.060 4.350 1.196 0.000 0.190 319 E C 1.678 178.456 176.600 0.298 0.000 0.969 319 E CA 0.193 56.759 56.400 0.277 0.000 0.812 319 E CB -0.200 29.698 29.700 0.329 0.000 0.777 319 E HN 0.394 nan 8.360 nan 0.000 0.455 320 W N 1.466 122.813 121.300 0.078 0.000 2.453 320 W HA -0.015 5.363 4.660 1.197 0.000 0.289 320 W C 1.954 178.518 176.519 0.074 0.000 1.215 320 W CA 1.388 58.734 57.345 0.001 0.000 1.297 320 W CB 0.021 29.470 29.460 -0.019 0.000 1.113 320 W HN 0.100 nan 8.180 nan 0.000 0.551 321 G N -0.093 108.846 108.800 0.231 0.000 2.433 321 G HA2 -0.399 4.278 3.960 1.196 0.000 0.216 321 G HA3 -0.399 4.278 3.960 1.196 0.000 0.216 321 G C 1.249 176.173 174.900 0.040 0.000 1.186 321 G CA 1.224 46.397 45.100 0.121 0.000 0.779 321 G HN 0.355 nan 8.290 nan 0.000 0.543 322 Y N 2.059 122.376 120.300 0.029 0.000 2.165 322 Y HA -0.168 5.093 4.550 1.184 0.000 0.286 322 Y C 3.157 179.011 175.900 -0.076 0.000 1.155 322 Y CA 1.795 59.895 58.100 0.001 0.000 1.164 322 Y CB -0.265 38.229 38.460 0.057 0.000 0.978 322 Y HN 0.228 nan 8.280 nan 0.000 0.513 323 S N 0.361 116.008 115.700 -0.087 0.000 2.383 323 S HA -0.206 4.982 4.470 1.196 0.000 0.229 323 S C 1.783 176.147 174.600 -0.392 0.000 1.030 323 S CA 1.347 59.403 58.200 -0.240 0.000 1.002 323 S CB -0.391 62.664 63.200 -0.241 0.000 0.829 323 S HN 0.584 nan 8.310 nan 0.000 0.467 324 N N 0.766 119.186 118.700 -0.467 0.000 2.188 324 N HA -0.003 5.454 4.740 1.196 0.000 0.184 324 N C 1.704 177.032 175.510 -0.304 0.000 1.018 324 N CA 0.648 53.446 53.050 -0.420 0.000 0.858 324 N CB -0.078 38.155 38.487 -0.423 0.000 0.989 324 N HN 0.211 nan 8.380 nan 0.000 0.426 325 R N 0.964 121.280 120.500 -0.306 0.000 2.148 325 R HA 0.009 5.067 4.340 1.196 0.000 0.227 325 R C 2.191 178.290 176.300 -0.335 0.000 1.103 325 R CA 0.334 56.262 56.100 -0.286 0.000 0.983 325 R CB -0.967 29.165 30.300 -0.281 0.000 0.874 325 R HN 0.114 nan 8.270 nan 0.000 0.451 326 V N 1.459 121.117 119.914 -0.427 0.000 2.295 326 V HA -0.218 4.619 4.120 1.196 0.000 0.246 326 V C 2.348 178.292 176.094 -0.251 0.000 1.049 326 V CA 1.437 63.529 62.300 -0.347 0.000 1.024 326 V CB -0.337 31.296 31.823 -0.316 0.000 0.648 326 V HN 0.121 nan 8.190 nan 0.000 0.447 327 I N -0.039 120.385 120.570 -0.244 0.000 2.353 327 I HA -0.146 4.741 4.170 1.196 0.000 0.248 327 I C 2.271 178.264 176.117 -0.206 0.000 1.119 327 I CA 1.395 62.565 61.300 -0.216 0.000 1.417 327 I CB -1.309 36.573 38.000 -0.196 0.000 1.078 327 I HN 0.329 nan 8.210 nan 0.000 0.421 328 D N 0.822 121.106 120.400 -0.194 0.000 2.123 328 D HA -0.182 5.175 4.640 1.196 0.000 0.196 328 D C 2.166 178.376 176.300 -0.149 0.000 0.992 328 D CA 0.967 54.874 54.000 -0.154 0.000 0.833 328 D CB -0.205 40.512 40.800 -0.138 0.000 0.954 328 D HN 0.161 nan 8.370 nan 0.000 0.455 329 L N 0.774 121.892 121.223 -0.175 0.000 2.056 329 L HA -0.058 4.999 4.340 1.196 0.000 0.207 329 L C 2.118 178.857 176.870 -0.219 0.000 1.078 329 L CA 1.230 55.966 54.840 -0.174 0.000 0.749 329 L CB -0.461 41.504 42.059 -0.158 0.000 0.901 329 L HN 0.015 nan 8.230 nan 0.000 0.433 330 I N -0.910 119.499 120.570 -0.268 0.000 2.226 330 I HA -0.311 4.576 4.170 1.196 0.000 0.245 330 I C 2.590 178.444 176.117 -0.439 0.000 1.100 330 I CA 1.096 62.133 61.300 -0.440 0.000 1.374 330 I CB -0.297 37.394 38.000 -0.515 0.000 1.057 330 I HN 0.256 nan 8.210 nan 0.000 0.413 331 R N -0.426 119.901 120.500 -0.288 0.000 2.081 331 R HA -0.216 4.842 4.340 1.196 0.000 0.235 331 R C 2.491 178.692 176.300 -0.166 0.000 1.131 331 R CA 1.438 57.410 56.100 -0.214 0.000 0.960 331 R CB -0.584 29.629 30.300 -0.144 0.000 0.856 331 R HN 0.470 nan 8.270 nan 0.000 0.436 332 H N 0.696 119.636 119.070 -0.215 0.000 2.353 332 H HA -0.071 5.202 4.556 1.194 0.000 0.300 332 H C 1.972 177.181 175.328 -0.198 0.000 1.090 332 H CA 1.819 57.758 56.048 -0.181 0.000 1.327 332 H CB 0.074 29.724 29.762 -0.187 0.000 1.383 332 H HN 0.157 nan 8.280 nan 0.000 0.508 333 M N 0.241 119.663 119.600 -0.298 0.000 2.080 333 M HA -0.149 5.048 4.480 1.196 0.000 0.260 333 M C 2.823 179.081 176.300 -0.071 0.000 1.068 333 M CA 1.677 56.771 55.300 -0.343 0.000 1.109 333 M CB -0.281 32.112 32.600 -0.343 0.000 1.342 333 M HN 0.331 nan 8.290 nan 0.000 0.405 334 A N 0.239 122.989 122.820 -0.117 0.000 2.019 334 A HA -0.147 4.890 4.320 1.196 0.000 0.219 334 A C 2.003 179.551 177.584 -0.061 0.000 1.164 334 A CA 1.513 53.527 52.037 -0.038 0.000 0.644 334 A CB -0.494 18.419 19.000 -0.144 0.000 0.805 334 A HN 0.462 nan 8.150 nan 0.000 0.449 335 K N -0.378 119.939 120.400 -0.139 0.000 2.459 335 K HA 0.036 5.074 4.320 1.196 0.000 0.193 335 K C -0.348 176.167 176.600 -0.140 0.000 1.030 335 K CA 0.410 56.615 56.287 -0.136 0.000 1.026 335 K CB 0.145 32.547 32.500 -0.164 0.000 0.809 335 K HN 0.295 nan 8.250 nan 0.000 0.504 336 T N 3.285 117.759 114.554 -0.133 0.000 2.738 336 T HA 0.049 5.116 4.350 1.196 0.000 0.298 336 T C 0.176 174.871 174.700 -0.008 0.000 0.962 336 T CA -0.762 61.295 62.100 -0.072 0.000 0.972 336 T CB 0.991 69.865 68.868 0.010 0.000 0.928 336 T HN 0.134 nan 8.240 nan 0.000 0.474 337 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 337 Q HA 0.000 5.058 4.340 1.196 0.000 0.214 337 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 337 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481