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 1zvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVTIYDVAR EASVSMATVS RVVNGNPNVK PSTRKKVLET IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SNIFYAELAR GIEDIASMYK YNIILSNSDQ DATA SEQUENCE NQDKQLHLLN NMLGKQVDGI IFMSGNVTEE HVEELKKSPV PVVLAASIES DATA SEQUENCE TNQIPSVTID YEQAAFDAVQ SLIDSGHKNI AFVSGTLEEP INHAKKVKGY DATA SEQUENCE KRALTESGLP VRDSYIVEGD YTYDSGIEAV EKLLEEDEKP TAIFVGTDEM DATA SEQUENCE ALGVIHGAQD RGLNVPNDLE IIGFDNTRLS TMVRPQLTSV VQPMYDIGAV DATA SEQUENCE AMRLLTKYMN KETVDSSIVE LPHRIEFRQS TK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 N N 0.459 119.169 118.700 0.017 0.000 2.460 2 N HA 0.375 5.115 4.740 -0.000 0.000 0.193 2 N C 0.374 175.917 175.510 0.056 0.000 1.080 2 N CA 1.101 54.171 53.050 0.033 0.000 0.869 2 N CB 1.762 40.262 38.487 0.021 0.000 1.201 2 N HN 0.670 nan 8.380 nan 0.000 0.457 3 V N 0.789 120.741 119.914 0.063 0.000 2.368 3 V HA 0.389 4.509 4.120 -0.000 0.000 0.266 3 V C 0.395 176.631 176.094 0.237 0.000 1.045 3 V CA -0.378 61.998 62.300 0.127 0.000 0.899 3 V CB 0.764 32.667 31.823 0.134 0.000 1.006 3 V HN -0.036 nan 8.190 nan 0.000 0.470 4 T N 3.443 118.148 114.554 0.251 0.000 2.893 4 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 4 T C 0.929 175.801 174.700 0.287 0.000 1.027 4 T CA -0.047 62.253 62.100 0.333 0.000 0.953 4 T CB 1.469 70.478 68.868 0.236 0.000 1.434 4 T HN 0.700 nan 8.240 nan 0.000 0.597 5 I N -0.324 120.357 120.570 0.185 0.000 2.876 5 I HA 0.126 4.296 4.170 -0.000 0.000 0.264 5 I C 1.675 177.820 176.117 0.046 0.000 1.204 5 I CA 0.446 61.706 61.300 -0.066 0.000 1.485 5 I CB -0.211 37.789 38.000 -0.001 0.000 1.103 5 I HN 0.817 nan 8.210 nan 0.000 0.446 6 Y N 1.442 121.733 120.300 -0.016 0.000 2.153 6 Y HA -0.262 4.288 4.550 -0.000 0.000 0.289 6 Y C 1.993 177.882 175.900 -0.018 0.000 1.127 6 Y CA 1.375 59.467 58.100 -0.013 0.000 1.131 6 Y CB 0.058 38.524 38.460 0.009 0.000 0.995 6 Y HN 0.199 nan 8.280 nan 0.000 0.505 7 D N -0.240 120.107 120.400 -0.089 0.000 2.309 7 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 7 D C 1.982 178.207 176.300 -0.125 0.000 0.968 7 D CA 0.849 54.738 54.000 -0.185 0.000 0.882 7 D CB 0.208 40.965 40.800 -0.073 0.000 0.918 7 D HN 0.284 nan 8.370 nan 0.000 0.503 8 V N 0.825 120.675 119.914 -0.106 0.000 2.878 8 V HA -0.013 4.107 4.120 -0.000 0.000 0.250 8 V C 2.403 178.440 176.094 -0.095 0.000 1.075 8 V CA 1.102 63.325 62.300 -0.127 0.000 1.096 8 V CB -0.021 31.657 31.823 -0.242 0.000 0.724 8 V HN 0.130 nan 8.190 nan 0.000 0.467 9 A N -0.239 122.544 122.820 -0.061 0.000 1.969 9 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 9 A C 2.361 179.917 177.584 -0.047 0.000 1.169 9 A CA 1.204 53.234 52.037 -0.013 0.000 0.635 9 A CB -0.313 18.750 19.000 0.103 0.000 0.810 9 A HN 0.341 nan 8.150 nan 0.000 0.445 10 R N -0.396 120.031 120.500 -0.122 0.000 2.060 10 R HA -0.047 4.293 4.340 -0.000 0.000 0.225 10 R C 1.848 178.095 176.300 -0.088 0.000 1.155 10 R CA 1.562 57.578 56.100 -0.140 0.000 0.930 10 R CB -0.884 29.273 30.300 -0.238 0.000 0.829 10 R HN 0.473 nan 8.270 nan 0.000 0.433 11 E N 0.260 120.409 120.200 -0.086 0.000 2.463 11 E HA -0.050 4.300 4.350 -0.000 0.000 0.201 11 E C 1.057 177.629 176.600 -0.046 0.000 1.045 11 E CA 0.863 57.228 56.400 -0.058 0.000 0.872 11 E CB 0.071 29.741 29.700 -0.050 0.000 0.797 11 E HN 0.379 nan 8.360 nan 0.000 0.538 12 A N -0.930 121.860 122.820 -0.050 0.000 2.343 12 A HA 0.203 4.523 4.320 -0.000 0.000 0.223 12 A C 1.118 178.684 177.584 -0.029 0.000 1.214 12 A CA 0.641 52.654 52.037 -0.040 0.000 0.900 12 A CB 0.091 19.062 19.000 -0.048 0.000 0.942 12 A HN 0.074 nan 8.150 nan 0.000 0.507 13 S N -1.130 114.553 115.700 -0.028 0.000 3.473 13 S HA -0.176 4.295 4.470 -0.000 0.000 0.339 13 S C 0.353 174.946 174.600 -0.012 0.000 1.148 13 S CA 0.920 59.109 58.200 -0.018 0.000 0.969 13 S CB -2.412 60.778 63.200 -0.016 0.000 0.936 13 S HN 1.866 nan 8.310 nan 0.000 0.530 14 V N -1.699 118.207 119.914 -0.014 0.000 3.204 14 V HA 0.955 5.075 4.120 -0.000 0.000 0.316 14 V C 0.499 176.593 176.094 0.001 0.000 1.160 14 V CA -0.194 62.101 62.300 -0.009 0.000 1.044 14 V CB 1.439 33.251 31.823 -0.019 0.000 1.136 14 V HN 0.506 nan 8.190 nan 0.000 0.455 15 S N 0.307 116.009 115.700 0.003 0.000 2.586 15 S HA 0.321 4.791 4.470 -0.000 0.000 0.274 15 S C 0.992 175.599 174.600 0.012 0.000 1.281 15 S CA -0.004 58.204 58.200 0.014 0.000 1.035 15 S CB 0.833 64.037 63.200 0.008 0.000 0.962 15 S HN 0.997 nan 8.310 nan 0.000 0.512 16 M N 4.195 123.813 119.600 0.031 0.000 2.143 16 M HA -0.149 4.331 4.480 -0.000 0.000 0.258 16 M C 1.805 178.105 176.300 -0.001 0.000 1.071 16 M CA 2.337 57.653 55.300 0.026 0.000 1.088 16 M CB -0.640 31.981 32.600 0.035 0.000 1.360 16 M HN 0.864 nan 8.290 nan 0.000 0.404 17 A N -0.675 122.144 122.820 -0.001 0.000 2.119 17 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 17 A C 1.875 179.453 177.584 -0.010 0.000 1.153 17 A CA 1.728 53.762 52.037 -0.005 0.000 0.692 17 A CB -0.843 18.155 19.000 -0.004 0.000 0.799 17 A HN 0.639 nan 8.150 nan 0.000 0.458 18 T N -0.440 114.106 114.554 -0.013 0.000 2.706 18 T HA -0.087 4.263 4.350 -0.000 0.000 0.255 18 T C 1.840 176.522 174.700 -0.030 0.000 1.048 18 T CA 1.292 63.381 62.100 -0.018 0.000 1.153 18 T CB -0.820 68.037 68.868 -0.017 0.000 0.865 18 T HN 0.103 nan 8.240 nan 0.000 0.414 19 V N 1.938 121.824 119.914 -0.046 0.000 2.311 19 V HA -0.254 3.866 4.120 -0.000 0.000 0.256 19 V C 2.805 178.856 176.094 -0.071 0.000 1.077 19 V CA 2.213 64.462 62.300 -0.084 0.000 1.067 19 V CB -1.076 30.671 31.823 -0.127 0.000 0.659 19 V HN 0.564 nan 8.190 nan 0.000 0.451 20 S N -0.558 115.117 115.700 -0.041 0.000 2.345 20 S HA -0.207 4.263 4.470 -0.000 0.000 0.220 20 S C 2.153 176.747 174.600 -0.010 0.000 1.031 20 S CA 1.632 59.821 58.200 -0.017 0.000 0.996 20 S CB -0.247 62.952 63.200 -0.003 0.000 0.882 20 S HN 0.600 nan 8.310 nan 0.000 0.445 21 R N 0.560 121.054 120.500 -0.011 0.000 2.119 21 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 21 R C 2.413 178.709 176.300 -0.007 0.000 1.146 21 R CA 1.859 57.955 56.100 -0.007 0.000 0.962 21 R CB -1.062 29.234 30.300 -0.008 0.000 0.863 21 R HN 0.607 nan 8.270 nan 0.000 0.442 22 V N -1.584 118.321 119.914 -0.015 0.000 2.307 22 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 22 V C 2.185 178.277 176.094 -0.002 0.000 1.045 22 V CA 1.614 63.906 62.300 -0.012 0.000 1.024 22 V CB -0.805 31.005 31.823 -0.022 0.000 0.651 22 V HN 0.046 nan 8.190 nan 0.000 0.449 23 V N 1.679 121.594 119.914 0.001 0.000 2.255 23 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 23 V C 2.711 178.821 176.094 0.026 0.000 1.051 23 V CA 2.890 65.207 62.300 0.029 0.000 1.018 23 V CB -1.408 30.453 31.823 0.063 0.000 0.641 23 V HN 0.794 nan 8.190 nan 0.000 0.445 24 N N -0.050 118.662 118.700 0.019 0.000 2.223 24 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 24 N C 1.370 176.884 175.510 0.006 0.000 1.016 24 N CA 1.007 54.064 53.050 0.013 0.000 0.863 24 N CB 0.064 38.558 38.487 0.011 0.000 0.983 24 N HN 0.609 nan 8.380 nan 0.000 0.429 25 G N -1.333 107.470 108.800 0.005 0.000 2.131 25 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.223 25 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.223 25 G C -0.079 174.822 174.900 0.001 0.000 0.990 25 G CA 0.293 45.394 45.100 0.002 0.000 0.671 25 G HN 0.739 nan 8.290 nan 0.000 0.521 26 N N 0.687 119.388 118.700 0.001 0.000 2.431 26 N HA 0.754 5.494 4.740 -0.000 0.000 0.265 26 N C -0.785 174.725 175.510 0.001 0.000 1.184 26 N CA 0.220 53.272 53.050 0.002 0.000 0.943 26 N CB -0.023 nan 38.487 nan 0.000 1.080 26 N HN 1.148 nan 8.380 nan 0.000 0.477 27 P HA 0.500 nan 4.420 nan 0.000 0.265 27 P C 0.595 177.895 177.300 -0.000 0.000 1.193 27 P CA 1.110 64.210 63.100 0.000 0.000 0.765 27 P CB -0.264 nan 31.700 nan 0.000 0.823 28 N N -0.411 118.288 118.700 -0.001 0.000 3.881 28 N HA 0.231 4.971 4.740 -0.000 0.000 0.120 28 N C -0.487 175.022 175.510 -0.003 0.000 0.832 28 N CA 0.177 53.226 53.050 -0.001 0.000 3.264 28 N CB -1.451 nan 38.487 nan 0.000 1.194 28 N HN 0.511 nan 8.380 nan 0.000 0.809 29 V N -0.567 119.345 119.914 -0.003 0.000 3.102 29 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 29 V C 0.389 176.480 176.094 -0.005 0.000 1.135 29 V CA -1.248 61.049 62.300 -0.005 0.000 1.022 29 V CB 2.033 33.851 31.823 -0.007 0.000 1.056 29 V HN 0.529 nan 8.190 nan 0.000 0.436 30 K N 3.929 124.326 120.400 -0.006 0.000 2.338 30 K HA 0.231 4.551 4.320 -0.000 0.000 0.290 30 K C -1.433 175.164 176.600 -0.006 0.000 1.069 30 K CA -1.327 54.957 56.287 -0.005 0.000 0.941 30 K CB 1.059 33.556 32.500 -0.005 0.000 1.023 30 K HN 0.396 nan 8.250 nan 0.000 0.477 31 P HA -0.248 nan 4.420 nan 0.000 0.216 31 P C 1.173 178.470 177.300 -0.005 0.000 1.150 31 P CA 1.262 64.359 63.100 -0.005 0.000 0.843 31 P CB 0.222 31.920 31.700 -0.003 0.000 0.787 32 S N -0.404 115.293 115.700 -0.005 0.000 2.383 32 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 32 S C 1.927 176.522 174.600 -0.007 0.000 1.030 32 S CA 2.382 60.578 58.200 -0.005 0.000 1.002 32 S CB -1.133 62.064 63.200 -0.005 0.000 0.829 32 S HN 0.423 nan 8.310 nan 0.000 0.467 33 T N -1.097 113.452 114.554 -0.008 0.000 3.040 33 T HA 0.211 4.561 4.350 -0.000 0.000 0.252 33 T C 1.852 176.545 174.700 -0.013 0.000 1.064 33 T CA 0.437 62.531 62.100 -0.010 0.000 1.110 33 T CB -0.319 68.542 68.868 -0.010 0.000 0.921 33 T HN 0.418 nan 8.240 nan 0.000 0.480 34 R N 1.663 122.157 120.500 -0.011 0.000 2.103 34 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 34 R C 2.066 178.359 176.300 -0.012 0.000 1.132 34 R CA 1.560 57.653 56.100 -0.012 0.000 0.925 34 R CB -0.196 30.099 30.300 -0.008 0.000 0.842 34 R HN 0.151 nan 8.270 nan 0.000 0.430 35 K N 1.026 121.421 120.400 -0.009 0.000 2.103 35 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 35 K C 1.959 178.553 176.600 -0.010 0.000 1.048 35 K CA 1.586 57.869 56.287 -0.008 0.000 0.930 35 K CB -0.383 32.114 32.500 -0.005 0.000 0.716 35 K HN 0.159 nan 8.250 nan 0.000 0.444 36 K N 1.316 121.709 120.400 -0.012 0.000 2.218 36 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 36 K C 1.695 178.283 176.600 -0.021 0.000 1.046 36 K CA 1.078 57.356 56.287 -0.015 0.000 0.933 36 K CB -0.079 32.411 32.500 -0.015 0.000 0.728 36 K HN -0.051 nan 8.250 nan 0.000 0.454 37 V N 0.287 120.187 119.914 -0.024 0.000 2.825 37 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 37 V C 1.902 177.978 176.094 -0.030 0.000 1.068 37 V CA 0.895 63.173 62.300 -0.036 0.000 1.088 37 V CB -0.201 31.597 31.823 -0.042 0.000 0.733 37 V HN 0.241 nan 8.190 nan 0.000 0.468 38 L N 0.538 121.752 121.223 -0.015 0.000 2.376 38 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 38 L C 2.464 179.336 176.870 0.004 0.000 1.133 38 L CA 1.169 56.008 54.840 -0.002 0.000 0.816 38 L CB -0.426 41.634 42.059 0.001 0.000 0.933 38 L HN 0.441 nan 8.230 nan 0.000 0.449 39 E N 1.082 121.281 120.200 -0.002 0.000 2.008 39 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 39 E C 2.107 178.710 176.600 0.004 0.000 0.986 39 E CA 2.274 58.674 56.400 0.001 0.000 0.807 39 E CB -0.596 29.101 29.700 -0.004 0.000 0.766 39 E HN 0.354 nan 8.360 nan 0.000 0.450 40 T N -0.415 114.137 114.554 -0.005 0.000 2.699 40 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 40 T C 2.118 176.832 174.700 0.023 0.000 1.036 40 T CA 1.874 63.973 62.100 -0.003 0.000 1.147 40 T CB -0.790 68.063 68.868 -0.026 0.000 0.862 40 T HN 0.247 nan 8.240 nan 0.000 0.446 41 I N 1.358 121.943 120.570 0.025 0.000 2.127 41 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 41 I C 3.037 179.208 176.117 0.089 0.000 1.075 41 I CA 2.165 63.517 61.300 0.087 0.000 1.334 41 I CB -0.448 37.599 38.000 0.078 0.000 1.040 41 I HN 0.434 nan 8.210 nan 0.000 0.405 42 E N 0.978 121.209 120.200 0.051 0.000 2.107 42 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 42 E C 2.392 179.011 176.600 0.033 0.000 0.982 42 E CA 0.737 57.161 56.400 0.039 0.000 0.809 42 E CB 0.036 29.751 29.700 0.025 0.000 0.756 42 E HN 0.295 nan 8.360 nan 0.000 0.459 43 R N -0.010 120.507 120.500 0.027 0.000 2.096 43 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 43 R C 1.895 178.210 176.300 0.026 0.000 1.127 43 R CA 1.063 57.175 56.100 0.020 0.000 0.968 43 R CB 0.064 30.370 30.300 0.011 0.000 0.861 43 R HN 0.149 nan 8.270 nan 0.000 0.440 44 L N -1.199 120.049 121.223 0.043 0.000 2.513 44 L HA 0.304 4.644 4.340 -0.000 0.000 0.222 44 L C 1.381 178.286 176.870 0.059 0.000 1.096 44 L CA 1.139 56.010 54.840 0.052 0.000 0.857 44 L CB 0.384 42.485 42.059 0.069 0.000 1.026 44 L HN 0.454 nan 8.230 nan 0.000 0.469 45 G N -1.237 107.602 108.800 0.064 0.000 2.141 45 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.242 45 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.242 45 G C 0.312 175.230 174.900 0.030 0.000 0.982 45 G CA 0.056 45.178 45.100 0.037 0.000 0.662 45 G HN 0.307 nan 8.290 nan 0.000 0.527 46 Y N 2.083 122.382 120.300 -0.001 0.000 2.849 46 Y HA 0.246 4.796 4.550 -0.000 0.000 0.362 46 Y C 0.969 176.871 175.900 0.003 0.000 1.320 46 Y CA 0.392 58.493 58.100 0.002 0.000 1.678 46 Y CB 0.212 38.674 38.460 0.003 0.000 1.220 46 Y HN 0.346 nan 8.280 nan 0.000 0.518 47 R N 9.412 129.501 120.500 -0.686 0.000 2.229 47 R HA 0.361 4.701 4.340 -0.000 0.000 0.332 47 R C -2.493 173.316 176.300 -0.818 0.000 0.989 47 R CA -2.130 53.666 56.100 -0.508 0.000 0.842 47 R CB 0.775 30.919 30.300 -0.260 0.000 1.119 47 R HN 0.496 nan 8.270 nan 0.000 0.456 48 P HA -0.046 nan 4.420 nan 0.000 0.270 48 P C -1.032 176.170 177.300 -0.163 0.000 1.223 48 P CA -0.221 62.691 63.100 -0.312 0.000 0.785 48 P CB 0.623 32.380 31.700 0.094 0.000 0.923 49 N N 1.119 119.783 118.700 -0.060 0.000 2.469 49 N HA 0.140 4.880 4.740 -0.000 0.000 0.239 49 N C 1.201 176.709 175.510 -0.002 0.000 1.053 49 N CA -0.131 52.900 53.050 -0.032 0.000 0.937 49 N CB 0.727 39.212 38.487 -0.004 0.000 1.163 49 N HN 0.348 nan 8.380 nan 0.000 0.509 50 A N 3.476 126.288 122.820 -0.012 0.000 2.076 50 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 50 A C 1.862 179.450 177.584 0.007 0.000 1.160 50 A CA 1.316 53.353 52.037 -0.000 0.000 0.653 50 A CB -0.080 18.918 19.000 -0.005 0.000 0.801 50 A HN 0.518 nan 8.150 nan 0.000 0.455 51 V N -0.666 119.251 119.914 0.005 0.000 2.346 51 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 51 V C 2.998 179.100 176.094 0.014 0.000 1.037 51 V CA 1.562 63.867 62.300 0.008 0.000 1.029 51 V CB -1.275 30.551 31.823 0.005 0.000 0.663 51 V HN 0.561 nan 8.190 nan 0.000 0.454 52 A N 0.339 123.170 122.820 0.018 0.000 1.940 52 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 52 A C 2.409 180.008 177.584 0.026 0.000 1.176 52 A CA 2.233 54.284 52.037 0.024 0.000 0.631 52 A CB -0.613 18.408 19.000 0.036 0.000 0.814 52 A HN 0.484 nan 8.150 nan 0.000 0.446 53 R N -0.638 119.880 120.500 0.029 0.000 2.115 53 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 53 R C 2.201 178.513 176.300 0.021 0.000 1.111 53 R CA 1.333 57.450 56.100 0.028 0.000 0.976 53 R CB -0.566 29.752 30.300 0.029 0.000 0.870 53 R HN 0.459 nan 8.270 nan 0.000 0.445 54 G N 1.279 110.090 108.800 0.019 0.000 2.404 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 54 G C 1.431 176.341 174.900 0.016 0.000 1.174 54 G CA 0.326 45.437 45.100 0.018 0.000 0.780 54 G HN 0.257 nan 8.290 nan 0.000 0.537 55 L N 0.484 121.715 121.223 0.013 0.000 2.046 55 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 55 L C 3.108 179.984 176.870 0.010 0.000 1.077 55 L CA 1.689 56.535 54.840 0.010 0.000 0.747 55 L CB -0.284 41.780 42.059 0.009 0.000 0.896 55 L HN 0.338 nan 8.230 nan 0.000 0.432 56 A N -1.011 121.816 122.820 0.013 0.000 1.975 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 56 A C 2.359 179.950 177.584 0.013 0.000 1.170 56 A CA 1.240 53.284 52.037 0.012 0.000 0.656 56 A CB -0.364 18.643 19.000 0.013 0.000 0.821 56 A HN 0.578 nan 8.150 nan 0.000 0.449 57 S N -1.706 114.003 115.700 0.016 0.000 2.478 57 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 57 S C 0.881 175.493 174.600 0.020 0.000 1.008 57 S CA 1.030 59.241 58.200 0.018 0.000 0.928 57 S CB -0.136 63.076 63.200 0.020 0.000 0.781 57 S HN 0.417 nan 8.310 nan 0.000 0.518 58 K N 0.243 120.654 120.400 0.019 0.000 3.167 58 K HA -0.086 4.234 4.320 -0.000 0.000 0.272 58 K C -1.278 175.338 176.600 0.028 0.000 1.137 58 K CA 0.673 56.972 56.287 0.019 0.000 0.800 58 K CB -1.040 31.470 32.500 0.016 0.000 1.253 58 K HN 0.362 nan 8.250 nan 0.000 0.497 59 K N -1.408 119.011 120.400 0.033 0.000 2.557 59 K HA 0.266 4.586 4.320 -0.000 0.000 0.261 59 K C 0.502 177.131 176.600 0.048 0.000 0.932 59 K CA -0.088 56.228 56.287 0.049 0.000 0.829 59 K CB 1.581 34.114 32.500 0.055 0.000 1.358 59 K HN 0.063 nan 8.250 nan 0.000 0.430 60 T N -3.643 110.952 114.554 0.067 0.000 2.969 60 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 60 T C 0.268 175.012 174.700 0.073 0.000 1.021 60 T CA 0.267 62.403 62.100 0.059 0.000 1.003 60 T CB 0.087 68.985 68.868 0.051 0.000 1.040 60 T HN 0.563 nan 8.240 nan 0.000 0.492 61 T N 1.893 116.532 114.554 0.140 0.000 4.302 61 T HA -0.096 4.254 4.350 -0.000 0.000 0.343 61 T C -0.458 174.394 174.700 0.253 0.000 0.755 61 T CA 0.853 63.028 62.100 0.125 0.000 1.976 61 T CB -2.195 66.635 68.868 -0.064 0.000 1.874 61 T HN 0.762 nan 8.240 nan 0.000 0.922 62 T N 0.384 115.116 114.554 0.297 0.000 3.193 62 T HA 0.610 4.960 4.350 -0.000 0.000 0.332 62 T C -0.045 174.708 174.700 0.089 0.000 1.208 62 T CA -0.650 61.557 62.100 0.178 0.000 1.080 62 T CB 2.040 70.962 68.868 0.090 0.000 1.180 62 T HN 0.570 nan 8.240 nan 0.000 0.469 63 V N -0.087 119.847 119.914 0.033 0.000 2.815 63 V HA 1.063 5.183 4.120 -0.000 0.000 0.314 63 V C 0.316 176.399 176.094 -0.019 0.000 1.064 63 V CA -0.928 61.347 62.300 -0.041 0.000 0.952 63 V CB 1.793 33.554 31.823 -0.103 0.000 1.020 63 V HN 1.109 nan 8.190 nan 0.000 0.439 64 G N 1.057 109.840 108.800 -0.028 0.000 2.416 64 G HA2 0.638 4.598 3.960 -0.000 0.000 0.324 64 G HA3 0.638 4.598 3.960 -0.000 0.000 0.324 64 G C -0.633 174.258 174.900 -0.016 0.000 1.194 64 G CA -0.386 44.703 45.100 -0.019 0.000 0.922 64 G HN 1.676 nan 8.290 nan 0.000 0.467 65 V N 1.051 120.954 119.914 -0.018 0.000 2.435 65 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 65 V C -0.267 175.814 176.094 -0.020 0.000 1.030 65 V CA -1.065 61.221 62.300 -0.022 0.000 0.881 65 V CB 1.218 33.013 31.823 -0.048 0.000 0.983 65 V HN 0.564 nan 8.190 nan 0.000 0.445 66 I N 6.599 127.172 120.570 0.005 0.000 2.330 66 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 66 I C -0.284 175.721 176.117 -0.187 0.000 1.001 66 I CA -0.236 61.064 61.300 -0.001 0.000 1.193 66 I CB 1.423 39.585 38.000 0.271 0.000 1.345 66 I HN 0.669 nan 8.210 nan 0.000 0.461 67 I N 7.929 128.371 120.570 -0.214 0.000 2.647 67 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 67 I C -2.023 173.843 176.117 -0.419 0.000 1.078 67 I CA -2.346 58.747 61.300 -0.345 0.000 1.048 67 I CB 3.028 40.866 38.000 -0.270 0.000 1.239 67 I HN 0.250 nan 8.210 nan 0.000 0.421 68 P HA -0.133 nan 4.420 nan 0.000 0.210 68 P C -0.866 176.151 177.300 -0.472 0.000 1.185 68 P CA 1.421 64.160 63.100 -0.602 0.000 0.924 68 P CB 0.115 31.283 31.700 -0.887 0.000 0.786 69 D N -2.559 117.469 120.400 -0.620 0.000 2.365 69 D HA 0.095 4.735 4.640 -0.000 0.000 0.235 69 D C -0.032 176.218 176.300 -0.084 0.000 1.368 69 D CA -0.467 53.394 54.000 -0.231 0.000 1.001 69 D CB -0.180 40.572 40.800 -0.079 0.000 1.364 69 D HN -0.195 nan 8.370 nan 0.000 0.577 70 I N 3.197 123.726 120.570 -0.068 0.000 3.294 70 I HA -0.038 4.132 4.170 -0.000 0.000 0.287 70 I C 1.173 177.321 176.117 0.051 0.000 1.328 70 I CA 1.275 62.579 61.300 0.006 0.000 1.375 70 I CB -0.227 37.762 38.000 -0.018 0.000 1.045 70 I HN 0.442 nan 8.210 nan 0.000 0.522 71 S N -0.767 114.971 115.700 0.064 0.000 2.539 71 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 71 S C 0.637 175.296 174.600 0.098 0.000 0.987 71 S CA -0.468 57.773 58.200 0.068 0.000 0.929 71 S CB -0.599 62.630 63.200 0.049 0.000 0.832 71 S HN 0.530 nan 8.310 nan 0.000 0.492 72 N N 1.689 120.482 118.700 0.154 0.000 2.425 72 N HA 0.229 4.969 4.740 -0.000 0.000 0.268 72 N C 0.914 176.516 175.510 0.154 0.000 0.991 72 N CA -0.820 52.328 53.050 0.164 0.000 0.931 72 N CB 0.732 39.357 38.487 0.230 0.000 1.130 72 N HN 0.103 nan 8.380 nan 0.000 0.493 73 I N 4.016 124.656 120.570 0.115 0.000 2.227 73 I HA -0.310 3.860 4.170 -0.000 0.000 0.250 73 I C 1.194 177.399 176.117 0.146 0.000 1.087 73 I CA 1.648 63.014 61.300 0.110 0.000 1.352 73 I CB -0.500 37.552 38.000 0.087 0.000 1.043 73 I HN 0.718 nan 8.210 nan 0.000 0.425 74 F N 0.749 120.646 119.950 -0.088 0.000 2.046 74 F HA -0.361 4.166 4.527 0.000 0.000 0.297 74 F C 2.323 177.994 175.800 -0.214 0.000 1.123 74 F CA 1.947 59.822 58.000 -0.209 0.000 1.199 74 F CB -0.481 38.274 39.000 -0.408 0.000 0.972 74 F HN 0.053 nan 8.300 nan 0.000 0.474 75 Y N 0.355 120.603 120.300 -0.087 0.000 2.439 75 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 75 Y C 2.320 178.152 175.900 -0.113 0.000 1.130 75 Y CA 0.494 58.466 58.100 -0.214 0.000 1.254 75 Y CB -1.306 37.059 38.460 -0.158 0.000 1.000 75 Y HN 0.177 nan 8.280 nan 0.000 0.554 76 A N 0.630 123.511 122.820 0.103 0.000 1.848 76 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 76 A C 2.251 179.859 177.584 0.039 0.000 1.220 76 A CA 2.106 54.186 52.037 0.071 0.000 0.645 76 A CB -0.780 18.269 19.000 0.081 0.000 0.842 76 A HN 0.334 nan 8.150 nan 0.000 0.451 77 E N -0.592 119.640 120.200 0.053 0.000 2.086 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 77 E C 1.964 178.554 176.600 -0.017 0.000 1.012 77 E CA 1.285 57.730 56.400 0.074 0.000 0.812 77 E CB -0.651 29.125 29.700 0.127 0.000 0.743 77 E HN 0.450 nan 8.360 nan 0.000 0.453 78 L N 1.028 122.212 121.223 -0.065 0.000 2.051 78 L HA -0.196 4.144 4.340 -0.000 0.000 0.214 78 L C 2.217 179.011 176.870 -0.126 0.000 1.076 78 L CA 2.265 57.033 54.840 -0.121 0.000 0.758 78 L CB -1.360 40.604 42.059 -0.158 0.000 0.890 78 L HN 0.057 nan 8.230 nan 0.000 0.433 79 A N -0.701 122.072 122.820 -0.078 0.000 1.898 79 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 79 A C 2.403 179.924 177.584 -0.105 0.000 1.181 79 A CA 1.602 53.594 52.037 -0.074 0.000 0.620 79 A CB -0.509 18.471 19.000 -0.033 0.000 0.819 79 A HN 0.420 nan 8.150 nan 0.000 0.442 80 R N -0.040 120.397 120.500 -0.105 0.000 2.080 80 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 80 R C 2.228 178.328 176.300 -0.335 0.000 1.137 80 R CA 2.034 58.063 56.100 -0.118 0.000 0.943 80 R CB -1.392 28.913 30.300 0.008 0.000 0.846 80 R HN 0.409 nan 8.270 nan 0.000 0.431 81 G N 0.718 109.097 108.800 -0.701 0.000 2.491 81 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 81 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 81 G C 1.549 176.206 174.900 -0.405 0.000 1.180 81 G CA 1.294 45.776 45.100 -1.030 0.000 0.774 81 G HN 0.368 nan 8.290 nan 0.000 0.562 82 I N 0.181 120.601 120.570 -0.250 0.000 2.226 82 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 82 I C 2.738 178.806 176.117 -0.081 0.000 1.100 82 I CA 1.214 62.435 61.300 -0.132 0.000 1.374 82 I CB -0.339 37.600 38.000 -0.102 0.000 1.057 82 I HN 0.163 nan 8.210 nan 0.000 0.413 83 E N 1.272 121.422 120.200 -0.083 0.000 2.077 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 83 E C 1.616 178.218 176.600 0.004 0.000 0.989 83 E CA 1.557 57.941 56.400 -0.026 0.000 0.800 83 E CB -0.084 29.604 29.700 -0.021 0.000 0.746 83 E HN 0.417 nan 8.360 nan 0.000 0.452 84 D N 0.450 120.837 120.400 -0.022 0.000 2.106 84 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 84 D C 2.015 178.370 176.300 0.091 0.000 0.988 84 D CA 0.865 54.892 54.000 0.045 0.000 0.845 84 D CB -0.534 40.315 40.800 0.081 0.000 0.990 84 D HN 0.136 nan 8.370 nan 0.000 0.448 85 I N 1.341 121.968 120.570 0.094 0.000 2.290 85 I HA -0.287 3.883 4.170 -0.000 0.000 0.253 85 I C 2.307 178.603 176.117 0.299 0.000 1.112 85 I CA 0.832 62.254 61.300 0.204 0.000 1.377 85 I CB -1.096 36.981 38.000 0.129 0.000 1.060 85 I HN -0.017 nan 8.210 nan 0.000 0.428 86 A N -1.101 121.826 122.820 0.177 0.000 1.898 86 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 86 A C 2.468 180.193 177.584 0.235 0.000 1.183 86 A CA 1.599 53.767 52.037 0.219 0.000 0.622 86 A CB -0.894 18.178 19.000 0.121 0.000 0.824 86 A HN 0.403 nan 8.150 nan 0.000 0.444 87 S N -1.070 114.717 115.700 0.144 0.000 2.507 87 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 87 S C 1.856 176.500 174.600 0.074 0.000 0.988 87 S CA 1.382 59.640 58.200 0.097 0.000 0.944 87 S CB -0.495 62.744 63.200 0.065 0.000 0.762 87 S HN 0.591 nan 8.310 nan 0.000 0.526 88 M N -0.666 118.993 119.600 0.098 0.000 2.394 88 M HA 0.148 4.628 4.480 -0.000 0.000 0.266 88 M C 0.253 176.441 176.300 -0.187 0.000 1.098 88 M CA 1.109 56.392 55.300 -0.028 0.000 1.149 88 M CB 0.095 32.691 32.600 -0.005 0.000 1.369 88 M HN 0.399 nan 8.290 nan 0.000 0.450 89 Y N 1.124 121.479 120.300 0.092 0.000 2.583 89 Y HA 0.254 4.804 4.550 -0.000 0.000 0.294 89 Y C 0.208 176.119 175.900 0.018 0.000 1.170 89 Y CA -0.119 58.047 58.100 0.110 0.000 1.265 89 Y CB -0.038 38.571 38.460 0.248 0.000 1.119 89 Y HN 0.227 nan 8.280 nan 0.000 0.522 90 K N -1.241 119.189 120.400 0.050 0.000 3.048 90 K HA -0.284 4.036 4.320 -0.000 0.000 0.274 90 K C -1.030 175.513 176.600 -0.095 0.000 1.098 90 K CA 0.739 57.002 56.287 -0.039 0.000 0.807 90 K CB -1.979 30.460 32.500 -0.101 0.000 1.217 90 K HN 0.426 nan 8.250 nan 0.000 0.477 91 Y N 0.786 121.140 120.300 0.090 0.000 2.335 91 Y HA 0.225 4.775 4.550 -0.000 0.000 0.339 91 Y C 0.916 176.843 175.900 0.045 0.000 0.987 91 Y CA -0.833 57.308 58.100 0.068 0.000 1.140 91 Y CB 1.089 39.596 38.460 0.078 0.000 1.173 91 Y HN 0.063 nan 8.280 nan 0.000 0.486 92 N N 2.977 121.795 118.700 0.196 0.000 2.445 92 N HA 0.443 5.183 4.740 -0.000 0.000 0.264 92 N C -1.224 174.349 175.510 0.105 0.000 1.227 92 N CA -0.390 52.730 53.050 0.117 0.000 0.963 92 N CB 0.850 39.380 38.487 0.071 0.000 1.188 92 N HN 0.546 nan 8.380 nan 0.000 0.491 93 I N 1.493 122.099 120.570 0.061 0.000 2.740 93 I HA 0.470 4.640 4.170 -0.000 0.000 0.303 93 I C -1.314 174.814 176.117 0.018 0.000 1.044 93 I CA -0.790 60.531 61.300 0.035 0.000 1.064 93 I CB 1.355 39.367 38.000 0.021 0.000 1.249 93 I HN 0.456 nan 8.210 nan 0.000 0.433 94 I N 7.469 128.043 120.570 0.006 0.000 2.439 94 I HA 0.370 4.540 4.170 -0.000 0.000 0.285 94 I C -1.052 175.058 176.117 -0.011 0.000 1.021 94 I CA -0.470 60.829 61.300 -0.001 0.000 1.091 94 I CB 1.933 39.931 38.000 -0.002 0.000 1.242 94 I HN 0.440 nan 8.210 nan 0.000 0.439 95 L N 7.161 128.376 121.223 -0.014 0.000 2.330 95 L HA 0.820 5.160 4.340 -0.000 0.000 0.271 95 L C -0.640 176.215 176.870 -0.024 0.000 1.013 95 L CA 0.013 54.839 54.840 -0.024 0.000 0.816 95 L CB 1.854 43.897 42.059 -0.026 0.000 1.287 95 L HN 0.732 nan 8.230 nan 0.000 0.435 96 S N 1.152 116.830 115.700 -0.036 0.000 2.578 96 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 96 S C -1.559 173.007 174.600 -0.057 0.000 1.145 96 S CA -1.125 57.055 58.200 -0.032 0.000 0.835 96 S CB 1.176 64.368 63.200 -0.014 0.000 1.104 96 S HN 0.709 nan 8.310 nan 0.000 0.458 97 N N 1.018 119.685 118.700 -0.055 0.000 2.438 97 N HA 0.480 5.220 4.740 -0.000 0.000 0.282 97 N C 0.705 176.176 175.510 -0.065 0.000 1.037 97 N CA -0.410 52.588 53.050 -0.087 0.000 0.942 97 N CB 1.629 40.068 38.487 -0.079 0.000 1.136 97 N HN 0.758 nan 8.380 nan 0.000 0.481 98 S N 0.695 116.337 115.700 -0.097 0.000 2.575 98 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 98 S C 0.139 174.709 174.600 -0.051 0.000 0.966 98 S CA -0.315 57.852 58.200 -0.054 0.000 0.911 98 S CB -0.083 63.083 63.200 -0.056 0.000 0.780 98 S HN 0.527 nan 8.310 nan 0.000 0.514 99 D N 0.703 121.059 120.400 -0.072 0.000 2.997 99 D HA -0.266 4.374 4.640 -0.000 0.000 0.226 99 D C 0.741 177.023 176.300 -0.030 0.000 1.189 99 D CA 1.604 55.578 54.000 -0.045 0.000 0.834 99 D CB -1.167 39.623 40.800 -0.017 0.000 1.105 99 D HN 0.628 nan 8.370 nan 0.000 0.415 100 Q N -1.612 118.155 119.800 -0.054 0.000 2.258 100 Q HA -0.311 4.029 4.340 -0.000 0.000 0.167 100 Q C -0.141 175.873 176.000 0.025 0.000 0.586 100 Q CA 2.169 57.957 55.803 -0.024 0.000 1.398 100 Q CB -1.365 27.375 28.738 0.004 0.000 1.415 100 Q HN 0.793 nan 8.270 nan 0.000 0.903 101 N N -0.582 118.136 118.700 0.030 0.000 2.524 101 N HA 0.281 5.021 4.740 -0.000 0.000 0.283 101 N C 0.698 176.260 175.510 0.087 0.000 1.142 101 N CA 0.223 53.306 53.050 0.055 0.000 0.984 101 N CB 0.737 39.247 38.487 0.039 0.000 1.155 101 N HN 0.239 nan 8.380 nan 0.000 0.467 102 Q N 0.251 120.131 119.800 0.133 0.000 1.993 102 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 102 Q C 0.912 177.024 176.000 0.187 0.000 0.984 102 Q CA 1.837 57.779 55.803 0.232 0.000 0.837 102 Q CB -0.309 28.581 28.738 0.252 0.000 0.902 102 Q HN 0.892 nan 8.270 nan 0.000 0.423 103 D N 0.079 120.548 120.400 0.115 0.000 2.389 103 D HA -0.192 4.448 4.640 -0.000 0.000 0.221 103 D C 1.571 177.918 176.300 0.079 0.000 0.974 103 D CA 0.823 54.875 54.000 0.087 0.000 0.923 103 D CB 0.067 40.889 40.800 0.037 0.000 0.892 103 D HN 0.011 nan 8.370 nan 0.000 0.518 104 K N 0.425 120.873 120.400 0.078 0.000 2.276 104 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 104 K C 2.132 178.801 176.600 0.115 0.000 1.052 104 K CA 0.337 56.671 56.287 0.078 0.000 0.984 104 K CB 0.304 32.830 32.500 0.042 0.000 0.836 104 K HN 0.287 nan 8.250 nan 0.000 0.490 105 Q N 0.606 120.454 119.800 0.080 0.000 1.946 105 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 105 Q C 2.191 178.187 176.000 -0.007 0.000 0.979 105 Q CA 1.049 56.872 55.803 0.033 0.000 0.834 105 Q CB -0.274 28.430 28.738 -0.057 0.000 0.899 105 Q HN 0.157 nan 8.270 nan 0.000 0.431 106 L N 0.578 121.806 121.223 0.007 0.000 2.197 106 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 106 L C 2.536 179.434 176.870 0.048 0.000 1.095 106 L CA 1.476 56.341 54.840 0.041 0.000 0.764 106 L CB -0.234 41.936 42.059 0.186 0.000 0.897 106 L HN 0.374 nan 8.230 nan 0.000 0.436 107 H N -0.457 118.613 119.070 0.001 0.000 2.284 107 H HA -0.151 4.405 4.556 -0.000 0.000 0.304 107 H C 2.150 177.469 175.328 -0.014 0.000 1.069 107 H CA 1.921 57.968 56.048 -0.003 0.000 1.327 107 H CB -0.201 29.563 29.762 0.004 0.000 1.387 107 H HN 0.202 nan 8.280 nan 0.000 0.498 108 L N -0.282 120.920 121.223 -0.035 0.000 2.013 108 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 108 L C 2.452 179.251 176.870 -0.118 0.000 1.073 108 L CA 1.215 56.004 54.840 -0.086 0.000 0.753 108 L CB -0.625 41.441 42.059 0.012 0.000 0.890 108 L HN 0.342 nan 8.230 nan 0.000 0.432 109 L N 0.257 121.422 121.223 -0.097 0.000 1.924 109 L HA -0.286 4.054 4.340 -0.000 0.000 0.222 109 L C 2.204 178.998 176.870 -0.126 0.000 1.081 109 L CA 2.016 56.782 54.840 -0.123 0.000 0.780 109 L CB -1.216 40.738 42.059 -0.174 0.000 0.891 109 L HN 0.247 nan 8.230 nan 0.000 0.434 110 N N 0.130 118.757 118.700 -0.121 0.000 2.314 110 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 110 N C 1.570 176.997 175.510 -0.138 0.000 1.007 110 N CA 1.474 54.458 53.050 -0.110 0.000 0.883 110 N CB -0.576 37.865 38.487 -0.078 0.000 0.969 110 N HN 0.634 nan 8.380 nan 0.000 0.441 111 N N 0.970 119.546 118.700 -0.207 0.000 2.124 111 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 111 N C 1.813 177.251 175.510 -0.120 0.000 1.050 111 N CA 1.102 54.028 53.050 -0.207 0.000 0.848 111 N CB -0.496 37.802 38.487 -0.314 0.000 1.027 111 N HN 0.023 nan 8.380 nan 0.000 0.435 112 M N -0.185 119.353 119.600 -0.104 0.000 2.116 112 M HA -0.169 4.311 4.480 -0.000 0.000 0.255 112 M C 1.832 178.097 176.300 -0.058 0.000 1.075 112 M CA 1.229 56.489 55.300 -0.066 0.000 1.087 112 M CB -0.292 32.275 32.600 -0.056 0.000 1.340 112 M HN 0.272 nan 8.290 nan 0.000 0.402 113 L N -0.344 120.837 121.223 -0.069 0.000 2.129 113 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 113 L C 2.266 179.108 176.870 -0.047 0.000 1.087 113 L CA 2.102 56.906 54.840 -0.059 0.000 0.757 113 L CB -1.742 40.277 42.059 -0.068 0.000 0.896 113 L HN 0.410 nan 8.230 nan 0.000 0.434 114 G N -1.528 107.241 108.800 -0.052 0.000 2.683 114 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 114 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 114 G C 1.613 176.495 174.900 -0.030 0.000 1.142 114 G CA 0.404 45.480 45.100 -0.039 0.000 0.793 114 G HN 0.281 nan 8.290 nan 0.000 0.534 115 K N -0.006 120.374 120.400 -0.033 0.000 2.439 115 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 115 K C 0.924 177.517 176.600 -0.011 0.000 1.041 115 K CA 0.421 56.696 56.287 -0.021 0.000 0.970 115 K CB 0.102 32.589 32.500 -0.023 0.000 0.773 115 K HN 0.055 nan 8.250 nan 0.000 0.479 116 Q N -1.237 118.555 119.800 -0.014 0.000 2.493 116 Q HA -0.121 4.219 4.340 -0.000 0.000 0.276 116 Q C -0.468 175.533 176.000 0.003 0.000 1.041 116 Q CA 0.946 56.746 55.803 -0.005 0.000 0.988 116 Q CB -3.167 25.572 28.738 0.002 0.000 1.287 116 Q HN 0.372 nan 8.270 nan 0.000 0.530 117 V N -1.894 118.017 119.914 -0.006 0.000 2.872 117 V HA 0.118 4.238 4.120 -0.000 0.000 0.307 117 V C 1.226 177.321 176.094 0.001 0.000 1.072 117 V CA 0.439 62.739 62.300 0.000 0.000 1.148 117 V CB 0.798 32.610 31.823 -0.018 0.000 0.954 117 V HN 0.042 nan 8.190 nan 0.000 0.490 118 D N 2.240 122.652 120.400 0.020 0.000 2.340 118 D HA 0.358 4.998 4.640 -0.000 0.000 0.220 118 D C 0.683 176.954 176.300 -0.048 0.000 1.039 118 D CA 1.397 55.410 54.000 0.021 0.000 0.866 118 D CB 0.823 41.693 40.800 0.117 0.000 0.913 118 D HN 1.033 nan 8.370 nan 0.000 0.523 119 G N -0.223 108.531 108.800 -0.076 0.000 2.451 119 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 119 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 119 G C -1.796 173.047 174.900 -0.094 0.000 1.427 119 G CA -0.750 44.282 45.100 -0.113 0.000 0.792 119 G HN 0.016 nan 8.290 nan 0.000 0.498 120 I N 0.768 121.281 120.570 -0.094 0.000 2.627 120 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 120 I C -1.003 175.097 176.117 -0.030 0.000 1.202 120 I CA -0.740 60.527 61.300 -0.055 0.000 1.050 120 I CB 2.081 40.052 38.000 -0.048 0.000 1.264 120 I HN 0.200 nan 8.210 nan 0.000 0.429 121 I N 6.078 126.640 120.570 -0.014 0.000 2.315 121 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 121 I C -0.682 175.471 176.117 0.060 0.000 1.006 121 I CA -0.320 60.979 61.300 -0.002 0.000 1.265 121 I CB 0.928 38.904 38.000 -0.041 0.000 1.387 121 I HN 0.407 nan 8.210 nan 0.000 0.475 122 F N 8.925 128.827 119.950 -0.080 0.000 2.518 122 F HA 0.652 5.179 4.527 0.000 0.000 0.323 122 F C -0.620 175.137 175.800 -0.070 0.000 1.129 122 F CA -0.871 57.078 58.000 -0.085 0.000 0.920 122 F CB 1.383 40.327 39.000 -0.094 0.000 1.160 122 F HN 0.432 nan 8.300 nan 0.000 0.440 123 M N 5.307 124.368 119.600 -0.898 0.000 2.263 123 M HA 0.747 5.227 4.480 -0.000 0.000 0.295 123 M C -1.554 174.247 176.300 -0.831 0.000 1.028 123 M CA -0.508 54.377 55.300 -0.692 0.000 0.921 123 M CB 1.917 34.334 32.600 -0.305 0.000 1.601 123 M HN 0.541 nan 8.290 nan 0.000 0.440 124 S N 1.474 116.808 115.700 -0.611 0.000 2.556 124 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 124 S C 0.385 174.914 174.600 -0.118 0.000 1.135 124 S CA -0.199 57.790 58.200 -0.353 0.000 0.858 124 S CB 1.586 64.621 63.200 -0.274 0.000 1.114 124 S HN 0.990 nan 8.310 nan 0.000 0.468 125 G N 0.792 109.571 108.800 -0.035 0.000 2.744 125 G HA2 0.118 4.078 3.960 -0.000 0.000 0.211 125 G HA3 0.118 4.078 3.960 -0.000 0.000 0.211 125 G C 0.270 175.192 174.900 0.037 0.000 1.143 125 G CA -0.015 45.095 45.100 0.017 0.000 0.788 125 G HN 0.691 nan 8.290 nan 0.000 0.534 126 N N 0.074 118.812 118.700 0.064 0.000 2.533 126 N HA 0.247 4.987 4.740 -0.000 0.000 0.289 126 N C -1.230 174.391 175.510 0.185 0.000 1.103 126 N CA -0.314 52.802 53.050 0.110 0.000 0.877 126 N CB 2.250 40.808 38.487 0.117 0.000 1.419 126 N HN -0.201 nan 8.380 nan 0.000 0.517 127 V N 3.058 123.078 119.914 0.178 0.000 2.180 127 V HA 0.124 4.244 4.120 -0.000 0.000 0.265 127 V C 0.984 177.189 176.094 0.185 0.000 1.214 127 V CA -0.630 61.815 62.300 0.242 0.000 1.130 127 V CB -0.160 31.782 31.823 0.198 0.000 1.266 127 V HN 0.744 nan 8.190 nan 0.000 0.473 128 T N -0.837 113.831 114.554 0.191 0.000 2.854 128 T HA -0.062 4.288 4.350 -0.000 0.000 0.336 128 T C 1.158 175.860 174.700 0.004 0.000 1.095 128 T CA 0.300 62.429 62.100 0.048 0.000 1.118 128 T CB 0.801 69.627 68.868 -0.068 0.000 1.025 128 T HN 0.643 nan 8.240 nan 0.000 0.549 129 E N 0.439 120.629 120.200 -0.016 0.000 2.160 129 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 129 E C 2.061 178.628 176.600 -0.055 0.000 0.991 129 E CA 1.450 57.839 56.400 -0.019 0.000 0.810 129 E CB -0.045 29.645 29.700 -0.017 0.000 0.742 129 E HN 0.897 nan 8.360 nan 0.000 0.466 130 E N 0.364 120.488 120.200 -0.128 0.000 2.005 130 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 130 E C 2.014 178.522 176.600 -0.153 0.000 1.010 130 E CA 1.282 57.571 56.400 -0.185 0.000 0.825 130 E CB -0.015 29.494 29.700 -0.318 0.000 0.769 130 E HN 0.357 nan 8.360 nan 0.000 0.456 131 H N 0.004 119.048 119.070 -0.043 0.000 2.362 131 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 131 H C 2.365 177.629 175.328 -0.107 0.000 1.113 131 H CA 1.505 57.495 56.048 -0.096 0.000 1.253 131 H CB -0.855 28.844 29.762 -0.106 0.000 1.363 131 H HN 0.102 nan 8.280 nan 0.000 0.494 132 V N 1.651 121.595 119.914 0.050 0.000 2.215 132 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 132 V C 2.467 178.551 176.094 -0.017 0.000 1.047 132 V CA 2.503 64.809 62.300 0.010 0.000 0.999 132 V CB -0.746 31.087 31.823 0.016 0.000 0.635 132 V HN 0.635 nan 8.190 nan 0.000 0.450 133 E N 0.011 120.199 120.200 -0.019 0.000 2.444 133 E HA -0.313 4.037 4.350 -0.000 0.000 0.204 133 E C 1.773 178.354 176.600 -0.032 0.000 1.049 133 E CA 1.802 58.187 56.400 -0.026 0.000 0.872 133 E CB -0.185 29.499 29.700 -0.027 0.000 0.791 133 E HN 0.757 nan 8.360 nan 0.000 0.548 134 E N 0.207 120.387 120.200 -0.033 0.000 2.132 134 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 134 E C 1.696 178.256 176.600 -0.068 0.000 0.951 134 E CA 0.185 56.562 56.400 -0.039 0.000 0.843 134 E CB 0.010 29.703 29.700 -0.011 0.000 0.807 134 E HN 0.174 nan 8.360 nan 0.000 0.467 135 L N 1.563 122.729 121.223 -0.094 0.000 2.083 135 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 135 L C 2.004 178.818 176.870 -0.094 0.000 1.083 135 L CA 1.666 56.428 54.840 -0.130 0.000 0.752 135 L CB -0.620 41.339 42.059 -0.167 0.000 0.899 135 L HN 0.076 nan 8.230 nan 0.000 0.433 136 K N -0.251 120.108 120.400 -0.068 0.000 2.228 136 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 136 K C 1.187 177.756 176.600 -0.052 0.000 1.045 136 K CA 1.182 57.437 56.287 -0.054 0.000 0.931 136 K CB -0.093 32.386 32.500 -0.036 0.000 0.727 136 K HN 0.303 nan 8.250 nan 0.000 0.458 137 K N 0.735 121.103 120.400 -0.052 0.000 2.455 137 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 137 K C 0.046 176.615 176.600 -0.052 0.000 1.027 137 K CA -0.076 56.184 56.287 -0.045 0.000 1.113 137 K CB 1.135 33.614 32.500 -0.035 0.000 0.850 137 K HN -0.044 nan 8.250 nan 0.000 0.503 138 S N 2.288 117.947 115.700 -0.068 0.000 2.546 138 S HA 0.061 4.531 4.470 -0.000 0.000 0.290 138 S C -1.622 172.941 174.600 -0.062 0.000 1.290 138 S CA -0.942 57.214 58.200 -0.073 0.000 1.069 138 S CB 0.764 63.906 63.200 -0.096 0.000 0.846 138 S HN -0.015 nan 8.310 nan 0.000 0.495 139 P HA 0.021 nan 4.420 nan 0.000 0.225 139 P C 0.001 177.276 177.300 -0.042 0.000 1.148 139 P CA 0.634 63.711 63.100 -0.039 0.000 0.779 139 P CB -0.085 31.596 31.700 -0.031 0.000 0.780 140 V N -6.459 113.421 119.914 -0.056 0.000 2.960 140 V HA 0.669 4.789 4.120 -0.000 0.000 0.315 140 V C -2.915 173.119 176.094 -0.099 0.000 1.087 140 V CA -3.322 58.941 62.300 -0.062 0.000 0.982 140 V CB 1.298 33.089 31.823 -0.053 0.000 1.039 140 V HN -0.331 nan 8.190 nan 0.000 0.437 141 P HA 0.329 nan 4.420 nan 0.000 0.266 141 P C -0.792 176.382 177.300 -0.211 0.000 1.195 141 P CA 0.212 63.179 63.100 -0.220 0.000 0.768 141 P CB 0.766 32.324 31.700 -0.237 0.000 0.838 142 V N 3.406 123.167 119.914 -0.254 0.000 3.001 142 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 142 V C -0.363 175.624 176.094 -0.179 0.000 1.099 142 V CA -0.675 61.521 62.300 -0.173 0.000 0.989 142 V CB 2.584 34.326 31.823 -0.136 0.000 1.040 142 V HN 0.410 nan 8.190 nan 0.000 0.434 143 V N 4.767 124.633 119.914 -0.080 0.000 2.789 143 V HA 0.554 4.674 4.120 -0.000 0.000 0.300 143 V C -1.419 174.692 176.094 0.029 0.000 1.184 143 V CA -0.381 61.897 62.300 -0.036 0.000 0.930 143 V CB 1.858 33.661 31.823 -0.032 0.000 1.041 143 V HN 0.725 nan 8.190 nan 0.000 0.430 144 L N 5.538 126.794 121.223 0.054 0.000 2.399 144 L HA 0.916 5.256 4.340 -0.000 0.000 0.266 144 L C 0.447 177.335 176.870 0.031 0.000 1.114 144 L CA -0.145 54.741 54.840 0.077 0.000 0.804 144 L CB 1.609 43.733 42.059 0.107 0.000 1.146 144 L HN 0.910 nan 8.230 nan 0.000 0.451 145 A N 1.952 124.767 122.820 -0.009 0.000 2.381 145 A HA 0.660 4.980 4.320 -0.000 0.000 0.299 145 A C 0.453 178.026 177.584 -0.018 0.000 1.049 145 A CA 0.142 52.169 52.037 -0.016 0.000 0.715 145 A CB 1.549 20.519 19.000 -0.049 0.000 1.222 145 A HN 1.198 nan 8.150 nan 0.000 0.428 146 A N 1.406 124.255 122.820 0.049 0.000 3.408 146 A HA -0.151 4.169 4.320 -0.000 0.000 0.269 146 A C 0.847 178.460 177.584 0.050 0.000 1.124 146 A CA 1.728 53.832 52.037 0.111 0.000 0.999 146 A CB -2.532 16.466 19.000 -0.004 0.000 1.067 146 A HN 1.635 nan 8.150 nan 0.000 0.815 147 S N -0.091 115.623 115.700 0.023 0.000 2.617 147 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 147 S C 0.043 174.657 174.600 0.024 0.000 1.189 147 S CA -0.528 57.665 58.200 -0.012 0.000 1.036 147 S CB 1.352 64.542 63.200 -0.017 0.000 1.014 147 S HN 0.398 nan 8.310 nan 0.000 0.522 148 I N 2.668 123.231 120.570 -0.011 0.000 2.474 148 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 148 I C -0.356 175.783 176.117 0.036 0.000 1.005 148 I CA -0.719 60.588 61.300 0.012 0.000 1.113 148 I CB 1.576 39.545 38.000 -0.052 0.000 1.289 148 I HN 0.846 nan 8.210 nan 0.000 0.436 149 E N 3.013 123.244 120.200 0.051 0.000 2.466 149 E HA 0.213 4.563 4.350 -0.000 0.000 0.308 149 E C 0.278 176.907 176.600 0.049 0.000 0.933 149 E CA -0.536 55.898 56.400 0.056 0.000 0.800 149 E CB 0.908 30.652 29.700 0.074 0.000 1.434 149 E HN 0.454 nan 8.360 nan 0.000 0.389 150 S N 2.512 118.237 115.700 0.041 0.000 2.381 150 S HA -0.375 4.095 4.470 -0.000 0.000 0.230 150 S C 1.922 176.544 174.600 0.037 0.000 1.052 150 S CA 2.292 60.516 58.200 0.039 0.000 1.068 150 S CB -1.404 61.817 63.200 0.036 0.000 0.918 150 S HN 0.879 nan 8.310 nan 0.000 0.448 151 T N -0.264 114.310 114.554 0.034 0.000 2.746 151 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 151 T C 0.797 175.515 174.700 0.031 0.000 1.039 151 T CA 1.506 63.623 62.100 0.029 0.000 1.142 151 T CB -1.024 67.859 68.868 0.024 0.000 0.866 151 T HN 0.576 nan 8.240 nan 0.000 0.444 152 N N 0.427 119.148 118.700 0.035 0.000 2.869 152 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 152 N C 0.434 175.962 175.510 0.030 0.000 1.104 152 N CA 0.835 53.907 53.050 0.037 0.000 0.760 152 N CB -1.722 36.787 38.487 0.038 0.000 1.108 152 N HN 0.640 nan 8.380 nan 0.000 0.555 153 Q N -0.487 119.327 119.800 0.023 0.000 2.482 153 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 153 Q C -0.251 175.752 176.000 0.005 0.000 0.961 153 Q CA 0.583 56.394 55.803 0.014 0.000 0.945 153 Q CB 0.139 28.881 28.738 0.008 0.000 1.012 153 Q HN 0.586 nan 8.270 nan 0.000 0.515 154 I N -2.958 117.617 120.570 0.010 0.000 2.533 154 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 154 I C -2.799 173.324 176.117 0.011 0.000 1.056 154 I CA -3.840 57.455 61.300 -0.008 0.000 1.057 154 I CB 0.809 38.803 38.000 -0.011 0.000 1.240 154 I HN -0.298 nan 8.210 nan 0.000 0.423 155 P HA 0.275 nan 4.420 nan 0.000 0.264 155 P C -0.677 176.649 177.300 0.043 0.000 1.183 155 P CA 0.214 63.339 63.100 0.043 0.000 0.763 155 P CB 0.444 32.159 31.700 0.025 0.000 0.807 156 S N 1.064 116.802 115.700 0.064 0.000 2.548 156 S HA 0.408 4.878 4.470 -0.000 0.000 0.278 156 S C -1.105 173.533 174.600 0.063 0.000 1.150 156 S CA -0.902 57.334 58.200 0.061 0.000 0.907 156 S CB 1.023 64.263 63.200 0.067 0.000 1.108 156 S HN 0.309 nan 8.310 nan 0.000 0.459 157 V N 2.782 122.729 119.914 0.056 0.000 2.394 157 V HA 0.911 5.031 4.120 -0.000 0.000 0.282 157 V C -0.174 175.961 176.094 0.067 0.000 1.031 157 V CA 1.042 63.373 62.300 0.052 0.000 0.881 157 V CB 0.852 32.697 31.823 0.038 0.000 0.982 157 V HN 1.551 nan 8.190 nan 0.000 0.451 158 T N 5.786 120.383 114.554 0.072 0.000 2.802 158 T HA 0.573 4.923 4.350 -0.000 0.000 0.311 158 T C -0.619 174.085 174.700 0.007 0.000 1.405 158 T CA -0.230 61.939 62.100 0.115 0.000 1.016 158 T CB 1.503 70.493 68.868 0.203 0.000 1.352 158 T HN 1.215 nan 8.240 nan 0.000 0.498 159 I N -0.439 120.032 120.570 -0.165 0.000 3.076 159 I HA 0.768 4.938 4.170 -0.000 0.000 0.313 159 I C -0.555 175.256 176.117 -0.510 0.000 1.053 159 I CA -0.887 60.197 61.300 -0.359 0.000 1.048 159 I CB 1.576 39.304 38.000 -0.453 0.000 1.264 159 I HN 0.653 nan 8.210 nan 0.000 0.498 160 D N 1.190 121.334 120.400 -0.426 0.000 2.517 160 D HA 0.209 4.849 4.640 -0.000 0.000 0.220 160 D C 0.494 176.626 176.300 -0.281 0.000 1.158 160 D CA -0.098 53.744 54.000 -0.264 0.000 0.992 160 D CB -0.137 40.572 40.800 -0.152 0.000 1.058 160 D HN 0.490 nan 8.370 nan 0.000 0.516 161 Y N 1.206 121.526 120.300 0.034 0.000 2.241 161 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 161 Y C 2.271 178.262 175.900 0.151 0.000 1.166 161 Y CA 1.190 59.370 58.100 0.134 0.000 1.203 161 Y CB -0.234 38.292 38.460 0.110 0.000 0.977 161 Y HN 0.474 nan 8.280 nan 0.000 0.529 162 E N -0.074 120.258 120.200 0.220 0.000 2.015 162 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 162 E C 2.159 178.873 176.600 0.191 0.000 0.991 162 E CA 1.004 57.522 56.400 0.197 0.000 0.802 162 E CB -0.004 29.784 29.700 0.145 0.000 0.759 162 E HN 0.332 nan 8.360 nan 0.000 0.447 163 Q N 0.527 120.391 119.800 0.107 0.000 2.029 163 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 163 Q C 2.192 178.350 176.000 0.263 0.000 0.999 163 Q CA 1.743 57.634 55.803 0.148 0.000 0.857 163 Q CB -0.984 27.823 28.738 0.114 0.000 0.926 163 Q HN 0.418 nan 8.270 nan 0.000 0.415 164 A N 1.065 123.949 122.820 0.107 0.000 1.893 164 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 164 A C 2.327 180.103 177.584 0.320 0.000 1.309 164 A CA 3.429 55.580 52.037 0.189 0.000 0.681 164 A CB -1.306 17.762 19.000 0.113 0.000 0.842 164 A HN 0.498 nan 8.150 nan 0.000 0.468 165 A N -1.806 121.256 122.820 0.404 0.000 1.883 165 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 165 A C 2.083 179.585 177.584 -0.137 0.000 1.186 165 A CA 1.910 54.072 52.037 0.209 0.000 0.624 165 A CB -0.778 18.375 19.000 0.256 0.000 0.822 165 A HN 0.826 nan 8.150 nan 0.000 0.444 166 F N 1.617 121.519 119.950 -0.080 0.000 2.010 166 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 166 F C 1.668 177.395 175.800 -0.122 0.000 1.146 166 F CA 2.342 60.273 58.000 -0.115 0.000 1.181 166 F CB -0.495 38.486 39.000 -0.032 0.000 0.965 166 F HN 0.276 nan 8.300 nan 0.000 0.480 167 D N 0.281 120.949 120.400 0.445 0.000 2.393 167 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 167 D C 1.871 178.208 176.300 0.062 0.000 0.974 167 D CA 1.138 55.310 54.000 0.285 0.000 0.931 167 D CB -0.359 40.585 40.800 0.240 0.000 0.889 167 D HN 0.448 nan 8.370 nan 0.000 0.512 168 A N -0.131 122.644 122.820 -0.075 0.000 1.970 168 A HA 0.059 4.379 4.320 -0.000 0.000 0.204 168 A C 2.283 179.689 177.584 -0.296 0.000 1.325 168 A CA -0.006 51.945 52.037 -0.143 0.000 0.767 168 A CB -0.151 18.784 19.000 -0.108 0.000 0.949 168 A HN 0.102 nan 8.150 nan 0.000 0.481 169 V N 0.708 120.280 119.914 -0.571 0.000 2.594 169 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 169 V C 2.619 178.459 176.094 -0.424 0.000 1.069 169 V CA 1.920 63.862 62.300 -0.596 0.000 1.082 169 V CB -0.655 30.695 31.823 -0.787 0.000 0.680 169 V HN 0.503 nan 8.190 nan 0.000 0.469 170 Q N -0.431 119.124 119.800 -0.408 0.000 2.049 170 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 170 Q C 2.643 178.572 176.000 -0.119 0.000 0.971 170 Q CA 1.717 57.339 55.803 -0.301 0.000 0.833 170 Q CB -0.512 28.079 28.738 -0.245 0.000 0.896 170 Q HN 0.644 nan 8.270 nan 0.000 0.434 171 S N 0.796 116.470 115.700 -0.042 0.000 2.381 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 171 S C 2.065 176.696 174.600 0.051 0.000 1.052 171 S CA 1.458 59.702 58.200 0.073 0.000 1.068 171 S CB -0.345 62.991 63.200 0.227 0.000 0.918 171 S HN 0.340 nan 8.310 nan 0.000 0.448 172 L N 0.793 122.012 121.223 -0.008 0.000 1.970 172 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 172 L C 2.603 179.508 176.870 0.059 0.000 1.071 172 L CA 1.851 56.692 54.840 0.001 0.000 0.751 172 L CB -0.855 41.161 42.059 -0.072 0.000 0.889 172 L HN 0.335 nan 8.230 nan 0.000 0.432 173 I N 0.584 121.140 120.570 -0.024 0.000 2.113 173 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 173 I C 2.112 178.229 176.117 -0.001 0.000 1.064 173 I CA 1.660 62.944 61.300 -0.028 0.000 1.320 173 I CB -0.630 37.306 38.000 -0.106 0.000 1.028 173 I HN 0.418 nan 8.210 nan 0.000 0.406 174 D N 0.176 120.572 120.400 -0.006 0.000 2.351 174 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 174 D C 1.619 177.928 176.300 0.016 0.000 0.968 174 D CA 0.871 54.870 54.000 -0.002 0.000 0.899 174 D CB -0.217 40.577 40.800 -0.010 0.000 0.907 174 D HN 0.235 nan 8.370 nan 0.000 0.514 175 S N -0.746 114.991 115.700 0.063 0.000 2.622 175 S HA 0.372 4.842 4.470 -0.000 0.000 0.236 175 S C 1.646 176.278 174.600 0.053 0.000 0.956 175 S CA 0.210 58.471 58.200 0.100 0.000 0.971 175 S CB 0.635 63.971 63.200 0.228 0.000 0.782 175 S HN 0.486 nan 8.310 nan 0.000 0.468 176 G N 1.791 110.596 108.800 0.009 0.000 2.550 176 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.233 176 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.233 176 G C 0.034 174.906 174.900 -0.048 0.000 1.170 176 G CA -0.138 44.931 45.100 -0.051 0.000 0.693 176 G HN 0.613 nan 8.290 nan 0.000 0.512 177 H N 1.958 121.028 119.070 0.001 0.000 3.237 177 H HA 0.080 4.636 4.556 0.000 0.000 0.263 177 H C 1.313 176.639 175.328 -0.004 0.000 0.854 177 H CA 1.527 57.582 56.048 0.012 0.000 1.416 177 H CB 0.272 30.047 29.762 0.022 0.000 1.432 177 H HN 0.583 nan 8.280 nan 0.000 0.529 178 K N 2.105 122.555 120.400 0.084 0.000 2.373 178 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 178 K C 0.245 176.883 176.600 0.063 0.000 1.054 178 K CA 0.029 56.339 56.287 0.039 0.000 1.065 178 K CB 0.958 33.463 32.500 0.008 0.000 0.886 178 K HN 0.325 nan 8.250 nan 0.000 0.546 179 N N 2.326 121.119 118.700 0.155 0.000 2.918 179 N HA 0.147 4.887 4.740 -0.000 0.000 0.270 179 N C -1.084 174.648 175.510 0.369 0.000 1.536 179 N CA -0.149 53.070 53.050 0.281 0.000 0.877 179 N CB 1.033 39.708 38.487 0.313 0.000 1.190 179 N HN 0.151 nan 8.380 nan 0.000 0.492 180 I N -0.845 119.908 120.570 0.306 0.000 2.355 180 I HA 0.653 4.823 4.170 -0.000 0.000 0.288 180 I C 0.420 176.853 176.117 0.527 0.000 0.999 180 I CA -1.055 60.437 61.300 0.320 0.000 1.163 180 I CB 0.680 38.775 38.000 0.158 0.000 1.316 180 I HN -0.052 nan 8.210 nan 0.000 0.454 181 A N 6.763 129.889 122.820 0.510 0.000 2.267 181 A HA 0.672 4.992 4.320 -0.000 0.000 0.271 181 A C -0.843 177.073 177.584 0.553 0.000 1.131 181 A CA -0.472 51.882 52.037 0.528 0.000 0.818 181 A CB 0.756 19.882 19.000 0.210 0.000 1.118 181 A HN 0.855 nan 8.150 nan 0.000 0.501 182 F N 0.472 120.530 119.950 0.180 0.000 2.671 182 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 182 F C -1.116 174.651 175.800 -0.055 0.000 1.189 182 F CA -0.974 57.078 58.000 0.088 0.000 0.988 182 F CB 1.442 40.325 39.000 -0.194 0.000 1.258 182 F HN 0.288 nan 8.300 nan 0.000 0.471 183 V N 5.869 125.860 119.914 0.130 0.000 2.372 183 V HA 0.203 4.323 4.120 -0.000 0.000 0.261 183 V C 0.098 175.935 176.094 -0.428 0.000 1.055 183 V CA -0.119 62.077 62.300 -0.174 0.000 0.930 183 V CB 0.645 32.427 31.823 -0.070 0.000 1.031 183 V HN 0.740 nan 8.190 nan 0.000 0.479 184 S N 3.757 119.031 115.700 -0.710 0.000 2.681 184 S HA 0.834 5.304 4.470 -0.000 0.000 0.299 184 S C 0.492 174.812 174.600 -0.466 0.000 1.113 184 S CA -0.208 57.557 58.200 -0.725 0.000 1.013 184 S CB 1.902 64.476 63.200 -1.043 0.000 1.076 184 S HN 0.753 nan 8.310 nan 0.000 0.534 185 G N 0.254 108.795 108.800 -0.431 0.000 2.546 185 G HA2 0.413 4.373 3.960 -0.000 0.000 0.239 185 G HA3 0.413 4.373 3.960 -0.000 0.000 0.239 185 G C -0.406 174.166 174.900 -0.547 0.000 1.476 185 G CA -0.726 43.920 45.100 -0.756 0.000 1.064 185 G HN 0.776 nan 8.290 nan 0.000 0.561 186 T N 1.468 115.677 114.554 -0.575 0.000 2.758 186 T HA 0.036 4.386 4.350 -0.000 0.000 0.281 186 T C 1.737 176.373 174.700 -0.107 0.000 0.963 186 T CA 0.045 62.004 62.100 -0.237 0.000 1.201 186 T CB 0.371 69.189 68.868 -0.083 0.000 0.906 186 T HN 0.303 nan 8.240 nan 0.000 0.528 187 L N 2.453 123.610 121.223 -0.109 0.000 2.265 187 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 187 L C 2.693 179.620 176.870 0.095 0.000 1.117 187 L CA 1.264 56.085 54.840 -0.033 0.000 0.782 187 L CB -0.314 41.696 42.059 -0.081 0.000 0.914 187 L HN 0.700 nan 8.230 nan 0.000 0.441 188 E N 0.730 120.960 120.200 0.050 0.000 2.204 188 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 188 E C 0.357 177.094 176.600 0.228 0.000 0.989 188 E CA 0.259 56.715 56.400 0.092 0.000 0.824 188 E CB 0.218 29.933 29.700 0.024 0.000 0.756 188 E HN 0.452 nan 8.360 nan 0.000 0.477 189 E N 1.274 121.571 120.200 0.161 0.000 2.159 189 E HA -0.015 4.335 4.350 -0.000 0.000 0.272 189 E C -1.961 174.659 176.600 0.034 0.000 1.138 189 E CA -1.606 54.860 56.400 0.111 0.000 0.915 189 E CB 0.914 30.674 29.700 0.100 0.000 1.028 189 E HN 0.165 nan 8.360 nan 0.000 0.423 190 P HA -0.236 nan 4.420 nan 0.000 0.219 190 P C 0.364 177.486 177.300 -0.296 0.000 1.149 190 P CA 1.310 64.210 63.100 -0.334 0.000 0.835 190 P CB 0.078 31.710 31.700 -0.113 0.000 0.778 191 I N -2.391 118.074 120.570 -0.176 0.000 3.616 191 I HA -0.032 4.138 4.170 -0.000 0.000 0.306 191 I C 1.010 177.038 176.117 -0.147 0.000 1.232 191 I CA 0.653 61.823 61.300 -0.218 0.000 1.182 191 I CB -0.727 37.089 38.000 -0.307 0.000 1.007 191 I HN 0.002 nan 8.210 nan 0.000 0.479 192 N N -0.508 118.128 118.700 -0.107 0.000 3.225 192 N HA -0.011 4.729 4.740 -0.000 0.000 0.250 192 N C 1.542 177.072 175.510 0.034 0.000 0.980 192 N CA 0.206 53.254 53.050 -0.004 0.000 1.117 192 N CB -0.171 38.324 38.487 0.013 0.000 1.488 192 N HN 0.367 nan 8.380 nan 0.000 0.833 193 H N -0.429 118.662 119.070 0.034 0.000 2.524 193 H HA 0.415 4.971 4.556 -0.000 0.000 0.282 193 H C 0.979 176.349 175.328 0.069 0.000 1.016 193 H CA 1.458 57.532 56.048 0.044 0.000 1.270 193 H CB 0.031 29.800 29.762 0.012 0.000 1.394 193 H HN 0.252 nan 8.280 nan 0.000 0.568 194 A N -0.883 121.722 122.820 -0.359 0.000 2.382 194 A HA 0.333 4.653 4.320 -0.000 0.000 0.228 194 A C 1.506 179.074 177.584 -0.027 0.000 1.217 194 A CA -0.044 51.889 52.037 -0.174 0.000 0.923 194 A CB 0.365 19.187 19.000 -0.295 0.000 0.979 194 A HN 0.216 nan 8.150 nan 0.000 0.515 195 K N -0.463 119.940 120.400 0.005 0.000 2.509 195 K HA 0.290 4.610 4.320 -0.000 0.000 0.205 195 K C 1.627 178.334 176.600 0.178 0.000 1.336 195 K CA 0.764 57.112 56.287 0.101 0.000 0.912 195 K CB 0.026 32.588 32.500 0.103 0.000 1.568 195 K HN 0.141 nan 8.250 nan 0.000 0.475 196 K N 0.603 121.117 120.400 0.189 0.000 1.991 196 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 196 K C 1.985 178.817 176.600 0.386 0.000 1.045 196 K CA 1.313 57.772 56.287 0.287 0.000 0.937 196 K CB -0.393 32.292 32.500 0.308 0.000 0.720 196 K HN -0.126 nan 8.250 nan 0.000 0.438 197 V N 2.602 122.776 119.914 0.433 0.000 2.250 197 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 197 V C 2.292 178.607 176.094 0.368 0.000 1.060 197 V CA 1.870 64.434 62.300 0.441 0.000 1.030 197 V CB -0.430 31.552 31.823 0.266 0.000 0.643 197 V HN 0.346 nan 8.190 nan 0.000 0.445 198 K N -0.179 120.377 120.400 0.260 0.000 2.057 198 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 198 K C 2.211 178.946 176.600 0.225 0.000 1.049 198 K CA 1.463 57.881 56.287 0.218 0.000 0.931 198 K CB -0.676 31.921 32.500 0.162 0.000 0.714 198 K HN 0.586 nan 8.250 nan 0.000 0.440 199 G N 0.388 109.327 108.800 0.231 0.000 2.448 199 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 199 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 199 G C 1.356 176.341 174.900 0.142 0.000 1.127 199 G CA 0.658 45.897 45.100 0.231 0.000 0.766 199 G HN 0.349 nan 8.290 nan 0.000 0.552 200 Y N 1.256 121.559 120.300 0.005 0.000 2.153 200 Y HA 0.100 4.650 4.550 0.000 0.000 0.289 200 Y C 2.667 178.529 175.900 -0.063 0.000 1.127 200 Y CA 1.805 59.831 58.100 -0.123 0.000 1.131 200 Y CB -0.114 38.334 38.460 -0.019 0.000 0.995 200 Y HN 0.057 nan 8.280 nan 0.000 0.505 201 K N 0.177 120.752 120.400 0.291 0.000 2.283 201 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 201 K C 2.277 178.884 176.600 0.011 0.000 1.048 201 K CA 0.882 57.250 56.287 0.136 0.000 0.948 201 K CB -0.153 32.508 32.500 0.268 0.000 0.742 201 K HN 0.306 nan 8.250 nan 0.000 0.458 202 R N 0.655 121.200 120.500 0.075 0.000 2.120 202 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 202 R C 2.134 178.474 176.300 0.067 0.000 1.123 202 R CA 1.176 57.361 56.100 0.142 0.000 0.975 202 R CB -0.075 30.404 30.300 0.298 0.000 0.866 202 R HN 0.160 nan 8.270 nan 0.000 0.446 203 A N 0.671 123.340 122.820 -0.251 0.000 1.929 203 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 203 A C 2.056 179.405 177.584 -0.393 0.000 1.176 203 A CA 0.747 52.394 52.037 -0.650 0.000 0.628 203 A CB -0.279 18.117 19.000 -1.007 0.000 0.816 203 A HN 0.205 nan 8.150 nan 0.000 0.444 204 L N -0.275 120.734 121.223 -0.356 0.000 1.950 204 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 204 L C 3.145 179.930 176.870 -0.142 0.000 1.079 204 L CA 2.036 56.715 54.840 -0.268 0.000 0.754 204 L CB -1.285 40.605 42.059 -0.282 0.000 0.889 204 L HN 0.610 nan 8.230 nan 0.000 0.433 205 T N -2.537 111.964 114.554 -0.088 0.000 2.685 205 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 205 T C 1.644 176.333 174.700 -0.017 0.000 1.034 205 T CA 1.862 63.942 62.100 -0.034 0.000 1.149 205 T CB -0.530 68.339 68.868 0.001 0.000 0.860 205 T HN 0.382 nan 8.240 nan 0.000 0.449 206 E N 0.599 120.798 120.200 -0.000 0.000 2.118 206 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 206 E C 2.038 178.644 176.600 0.010 0.000 0.992 206 E CA 1.208 57.632 56.400 0.040 0.000 0.804 206 E CB -0.333 29.451 29.700 0.139 0.000 0.741 206 E HN 0.532 nan 8.360 nan 0.000 0.458 207 S N -1.535 114.143 115.700 -0.036 0.000 2.575 207 S HA 0.195 4.665 4.470 -0.000 0.000 0.215 207 S C 0.774 175.349 174.600 -0.042 0.000 0.966 207 S CA 0.616 58.791 58.200 -0.042 0.000 0.911 207 S CB 0.466 63.618 63.200 -0.079 0.000 0.780 207 S HN 0.577 nan 8.310 nan 0.000 0.514 208 G N 1.186 109.962 108.800 -0.040 0.000 2.137 208 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 208 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 208 G C -0.100 174.771 174.900 -0.048 0.000 1.002 208 G CA 0.178 45.257 45.100 -0.035 0.000 0.702 208 G HN 0.465 nan 8.290 nan 0.000 0.515 209 L N -0.206 120.974 121.223 -0.073 0.000 2.387 209 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 209 L C -1.286 175.528 176.870 -0.092 0.000 1.059 209 L CA -2.464 52.325 54.840 -0.086 0.000 0.801 209 L CB 0.971 42.961 42.059 -0.115 0.000 1.223 209 L HN -0.089 nan 8.230 nan 0.000 0.456 210 P HA 0.028 nan 4.420 nan 0.000 0.278 210 P C -0.928 176.303 177.300 -0.115 0.000 1.270 210 P CA -0.132 62.907 63.100 -0.102 0.000 0.800 210 P CB 0.400 32.028 31.700 -0.120 0.000 1.142 211 V N -3.513 116.355 119.914 -0.077 0.000 3.317 211 V HA 0.330 4.450 4.120 -0.000 0.000 0.363 211 V C -0.412 175.689 176.094 0.011 0.000 1.205 211 V CA -0.848 61.445 62.300 -0.011 0.000 1.598 211 V CB -0.028 31.820 31.823 0.043 0.000 0.958 211 V HN 0.435 nan 8.190 nan 0.000 0.534 212 R N -0.265 120.216 120.500 -0.033 0.000 2.500 212 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 212 R C -0.554 175.828 176.300 0.138 0.000 1.026 212 R CA -0.522 55.612 56.100 0.056 0.000 1.058 212 R CB 1.125 31.477 30.300 0.087 0.000 1.078 212 R HN 0.410 nan 8.270 nan 0.000 0.509 213 D N 1.183 121.654 120.400 0.119 0.000 3.032 213 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 213 D C -0.335 176.039 176.300 0.124 0.000 1.196 213 D CA 0.281 54.343 54.000 0.103 0.000 0.927 213 D CB 0.289 41.121 40.800 0.054 0.000 1.129 213 D HN 0.465 nan 8.370 nan 0.000 0.458 214 S N -0.628 115.216 115.700 0.241 0.000 2.993 214 S HA 0.086 4.556 4.470 -0.000 0.000 0.257 214 S C 0.436 175.107 174.600 0.118 0.000 0.997 214 S CA -0.395 57.902 58.200 0.162 0.000 1.191 214 S CB 0.286 63.573 63.200 0.145 0.000 1.143 214 S HN 0.257 nan 8.310 nan 0.000 0.655 215 Y N 0.586 120.912 120.300 0.043 0.000 2.423 215 Y HA 0.506 5.056 4.550 -0.000 0.000 0.257 215 Y C 0.485 176.393 175.900 0.013 0.000 1.087 215 Y CA -0.687 57.459 58.100 0.077 0.000 1.258 215 Y CB 0.673 39.241 38.460 0.179 0.000 1.237 215 Y HN 0.247 nan 8.280 nan 0.000 0.517 216 I N 1.518 122.132 120.570 0.074 0.000 2.479 216 I HA 0.387 4.557 4.170 -0.000 0.000 0.279 216 I C -1.019 174.993 176.117 -0.174 0.000 1.102 216 I CA -0.557 60.659 61.300 -0.140 0.000 1.196 216 I CB 0.168 38.038 38.000 -0.216 0.000 1.427 216 I HN -0.187 nan 8.210 nan 0.000 0.503 217 V N 6.270 126.079 119.914 -0.175 0.000 2.716 217 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 217 V C 0.124 176.080 176.094 -0.230 0.000 1.053 217 V CA -0.143 62.059 62.300 -0.164 0.000 0.984 217 V CB 1.945 33.700 31.823 -0.115 0.000 1.021 217 V HN 0.798 nan 8.190 nan 0.000 0.467 218 E N 2.960 123.042 120.200 -0.196 0.000 2.330 218 E HA 0.746 5.096 4.350 -0.000 0.000 0.256 218 E C -0.191 176.295 176.600 -0.191 0.000 1.146 218 E CA 0.060 56.328 56.400 -0.220 0.000 0.945 218 E CB 1.753 31.343 29.700 -0.183 0.000 1.182 218 E HN 1.160 nan 8.360 nan 0.000 0.480 219 G N 1.149 109.821 108.800 -0.213 0.000 2.358 219 G HA2 0.124 4.084 3.960 -0.000 0.000 0.303 219 G HA3 0.124 4.084 3.960 -0.000 0.000 0.303 219 G C -1.341 173.419 174.900 -0.233 0.000 1.537 219 G CA -0.405 44.590 45.100 -0.175 0.000 0.928 219 G HN 0.732 nan 8.290 nan 0.000 0.656 220 D N -1.075 119.231 120.400 -0.158 0.000 2.278 220 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 220 D C 0.730 176.927 176.300 -0.172 0.000 1.347 220 D CA 0.061 53.971 54.000 -0.150 0.000 0.945 220 D CB 0.533 41.315 40.800 -0.030 0.000 1.175 220 D HN 0.335 nan 8.370 nan 0.000 0.519 221 Y N -1.556 118.736 120.300 -0.014 0.000 2.500 221 Y HA 0.125 4.675 4.550 -0.000 0.000 0.270 221 Y C 1.090 176.987 175.900 -0.004 0.000 1.134 221 Y CA 0.524 58.612 58.100 -0.020 0.000 1.293 221 Y CB -0.186 38.270 38.460 -0.007 0.000 1.063 221 Y HN 0.476 nan 8.280 nan 0.000 0.534 222 T N -4.037 110.616 114.554 0.166 0.000 2.881 222 T HA 0.055 4.405 4.350 -0.000 0.000 0.278 222 T C 0.952 175.752 174.700 0.167 0.000 0.982 222 T CA -0.549 61.640 62.100 0.149 0.000 0.989 222 T CB 0.791 69.740 68.868 0.136 0.000 1.058 222 T HN 0.199 nan 8.240 nan 0.000 0.529 223 Y N 1.650 121.970 120.300 0.033 0.000 2.065 223 Y HA -0.392 4.158 4.550 -0.000 0.000 0.251 223 Y C 2.043 177.953 175.900 0.017 0.000 1.258 223 Y CA 2.638 60.754 58.100 0.027 0.000 1.070 223 Y CB -1.053 37.422 38.460 0.024 0.000 0.880 223 Y HN 0.827 nan 8.280 nan 0.000 0.509 224 D N -0.485 120.143 120.400 0.379 0.000 2.126 224 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 224 D C 2.254 178.633 176.300 0.132 0.000 1.001 224 D CA 2.455 56.579 54.000 0.207 0.000 0.841 224 D CB -0.659 40.179 40.800 0.064 0.000 0.949 224 D HN 0.564 nan 8.370 nan 0.000 0.446 225 S N 0.260 116.008 115.700 0.081 0.000 2.484 225 S HA -0.130 4.340 4.470 -0.000 0.000 0.250 225 S C 1.994 176.596 174.600 0.003 0.000 0.995 225 S CA 1.235 59.446 58.200 0.017 0.000 0.967 225 S CB -0.665 62.525 63.200 -0.017 0.000 0.752 225 S HN 0.360 nan 8.310 nan 0.000 0.517 226 G N 0.932 109.754 108.800 0.036 0.000 2.595 226 G HA2 0.173 4.133 3.960 -0.000 0.000 0.213 226 G HA3 0.173 4.133 3.960 -0.000 0.000 0.213 226 G C 1.202 176.122 174.900 0.032 0.000 1.141 226 G CA 0.128 45.230 45.100 0.003 0.000 0.806 226 G HN 0.448 nan 8.290 nan 0.000 0.530 227 I N 1.122 121.748 120.570 0.093 0.000 2.394 227 I HA -0.023 4.147 4.170 -0.000 0.000 0.251 227 I C 2.406 178.551 176.117 0.047 0.000 1.136 227 I CA 1.000 62.360 61.300 0.100 0.000 1.425 227 I CB -0.542 37.544 38.000 0.143 0.000 1.079 227 I HN 0.155 nan 8.210 nan 0.000 0.425 228 E N 1.319 121.535 120.200 0.026 0.000 1.999 228 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 228 E C 2.365 178.958 176.600 -0.012 0.000 0.995 228 E CA 1.571 57.972 56.400 0.001 0.000 0.825 228 E CB -0.645 29.047 29.700 -0.013 0.000 0.777 228 E HN 0.349 nan 8.360 nan 0.000 0.459 229 A N 0.845 123.649 122.820 -0.028 0.000 1.906 229 A HA -0.330 3.990 4.320 -0.000 0.000 0.222 229 A C 2.503 180.069 177.584 -0.030 0.000 1.282 229 A CA 2.752 54.764 52.037 -0.041 0.000 0.675 229 A CB -1.495 17.471 19.000 -0.057 0.000 0.838 229 A HN 0.138 nan 8.150 nan 0.000 0.469 230 V N -0.360 119.545 119.914 -0.015 0.000 2.222 230 V HA -0.416 3.704 4.120 -0.000 0.000 0.252 230 V C 2.321 178.408 176.094 -0.011 0.000 1.060 230 V CA 2.724 65.020 62.300 -0.007 0.000 1.027 230 V CB -1.369 30.460 31.823 0.011 0.000 0.644 230 V HN 0.706 nan 8.190 nan 0.000 0.448 231 E N -0.070 120.128 120.200 -0.004 0.000 2.108 231 E HA -0.352 3.998 4.350 -0.000 0.000 0.203 231 E C 2.301 178.889 176.600 -0.019 0.000 1.022 231 E CA 2.015 58.411 56.400 -0.006 0.000 0.823 231 E CB -0.303 29.395 29.700 -0.002 0.000 0.744 231 E HN 0.604 nan 8.360 nan 0.000 0.456 232 K N 0.613 120.997 120.400 -0.028 0.000 2.281 232 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 232 K C 1.953 178.520 176.600 -0.054 0.000 1.046 232 K CA 0.826 57.089 56.287 -0.039 0.000 0.938 232 K CB 0.065 32.538 32.500 -0.045 0.000 0.737 232 K HN 0.105 nan 8.250 nan 0.000 0.458 233 L N 0.291 121.479 121.223 -0.059 0.000 2.102 233 L HA -0.090 4.250 4.340 -0.000 0.000 0.202 233 L C 2.231 179.061 176.870 -0.067 0.000 1.076 233 L CA 0.588 55.376 54.840 -0.086 0.000 0.761 233 L CB -0.423 41.584 42.059 -0.087 0.000 0.921 233 L HN 0.138 nan 8.230 nan 0.000 0.444 234 L N -0.067 121.134 121.223 -0.037 0.000 2.012 234 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 234 L C 1.022 177.878 176.870 -0.023 0.000 1.073 234 L CA 1.231 56.058 54.840 -0.022 0.000 0.748 234 L CB -0.701 41.353 42.059 -0.008 0.000 0.891 234 L HN 0.259 nan 8.230 nan 0.000 0.431 235 E N 1.016 121.202 120.200 -0.023 0.000 2.676 235 E HA 0.121 4.471 4.350 -0.000 0.000 0.318 235 E C -0.094 176.490 176.600 -0.027 0.000 1.514 235 E CA -0.005 56.383 56.400 -0.019 0.000 1.667 235 E CB -0.186 29.504 29.700 -0.016 0.000 1.336 235 E HN 0.341 nan 8.360 nan 0.000 0.492 236 E N 0.684 120.865 120.200 -0.032 0.000 2.388 236 E HA 0.011 4.361 4.350 -0.000 0.000 0.280 236 E C -0.507 176.076 176.600 -0.030 0.000 1.019 236 E CA -0.487 55.890 56.400 -0.037 0.000 0.806 236 E CB 0.979 30.638 29.700 -0.068 0.000 1.246 236 E HN 0.085 nan 8.360 nan 0.000 0.443 237 D N 1.818 122.210 120.400 -0.015 0.000 2.317 237 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 237 D C -0.011 176.298 176.300 0.014 0.000 0.966 237 D CA 0.445 54.447 54.000 0.004 0.000 0.876 237 D CB 0.230 41.040 40.800 0.016 0.000 0.927 237 D HN 0.266 nan 8.370 nan 0.000 0.519 238 E N 1.082 121.279 120.200 -0.006 0.000 2.354 238 E HA 0.104 4.454 4.350 -0.000 0.000 0.260 238 E C -0.618 175.961 176.600 -0.035 0.000 1.405 238 E CA -0.343 56.075 56.400 0.031 0.000 1.728 238 E CB -0.243 29.493 29.700 0.061 0.000 1.471 238 E HN 0.017 nan 8.360 nan 0.000 0.441 239 K N 1.427 121.822 120.400 -0.007 0.000 2.351 239 K HA -0.145 4.175 4.320 -0.000 0.000 0.247 239 K C -2.434 174.175 176.600 0.015 0.000 1.174 239 K CA 0.192 56.477 56.287 -0.003 0.000 1.214 239 K CB -0.625 31.891 32.500 0.026 0.000 0.740 239 K HN 0.134 nan 8.250 nan 0.000 0.513 240 P HA 0.028 nan 4.420 nan 0.000 0.281 240 P C 0.471 177.827 177.300 0.095 0.000 1.286 240 P CA -0.335 62.779 63.100 0.024 0.000 0.772 240 P CB 1.196 32.868 31.700 -0.047 0.000 0.862 241 T N 0.803 115.460 114.554 0.171 0.000 3.055 241 T HA 0.330 4.680 4.350 -0.000 0.000 0.265 241 T C 0.624 175.465 174.700 0.234 0.000 1.111 241 T CA 0.492 62.733 62.100 0.234 0.000 1.118 241 T CB -0.030 69.027 68.868 0.316 0.000 0.909 241 T HN 0.430 nan 8.240 nan 0.000 0.501 242 A N 0.044 122.945 122.820 0.134 0.000 2.586 242 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 242 A C -1.833 175.798 177.584 0.078 0.000 1.062 242 A CA -1.127 50.906 52.037 -0.006 0.000 0.666 242 A CB 0.872 19.680 19.000 -0.320 0.000 1.281 242 A HN 0.372 nan 8.150 nan 0.000 0.421 243 I N 0.115 120.732 120.570 0.078 0.000 2.722 243 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 243 I C -1.376 174.880 176.117 0.231 0.000 1.161 243 I CA -0.403 61.000 61.300 0.172 0.000 1.032 243 I CB 2.283 40.358 38.000 0.126 0.000 1.244 243 I HN 0.660 nan 8.210 nan 0.000 0.421 244 F N 6.761 126.805 119.950 0.157 0.000 2.436 244 F HA 0.722 5.249 4.527 -0.000 0.000 0.340 244 F C -0.606 175.363 175.800 0.282 0.000 1.113 244 F CA -0.829 57.243 58.000 0.120 0.000 1.022 244 F CB 1.314 40.315 39.000 0.001 0.000 1.128 244 F HN 0.130 nan 8.300 nan 0.000 0.466 245 V N 3.457 123.147 119.914 -0.372 0.000 2.588 245 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 245 V C 0.554 176.445 176.094 -0.339 0.000 1.042 245 V CA -0.422 61.745 62.300 -0.222 0.000 0.877 245 V CB 0.988 32.760 31.823 -0.085 0.000 0.996 245 V HN 0.956 nan 8.190 nan 0.000 0.425 246 G N 2.056 110.756 108.800 -0.167 0.000 3.061 246 G HA2 0.371 4.331 3.960 -0.000 0.000 0.208 246 G HA3 0.371 4.331 3.960 -0.000 0.000 0.208 246 G C 0.430 175.247 174.900 -0.139 0.000 1.175 246 G CA 0.680 45.629 45.100 -0.252 0.000 0.812 246 G HN 0.787 nan 8.290 nan 0.000 0.523 247 T N -0.872 113.648 114.554 -0.058 0.000 3.047 247 T HA 0.190 4.540 4.350 -0.000 0.000 0.340 247 T C -0.120 174.541 174.700 -0.065 0.000 1.421 247 T CA -0.676 61.383 62.100 -0.069 0.000 1.090 247 T CB 2.059 70.925 68.868 -0.004 0.000 1.292 247 T HN -0.094 nan 8.240 nan 0.000 0.480 248 D N 1.254 121.600 120.400 -0.092 0.000 2.078 248 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 248 D C 1.821 178.065 176.300 -0.094 0.000 0.990 248 D CA 1.292 55.241 54.000 -0.084 0.000 0.827 248 D CB 0.161 40.910 40.800 -0.086 0.000 0.975 248 D HN 0.741 nan 8.370 nan 0.000 0.451 249 E N 0.202 120.352 120.200 -0.084 0.000 2.086 249 E HA -0.228 4.122 4.350 -0.000 0.000 0.205 249 E C 2.283 178.802 176.600 -0.135 0.000 1.027 249 E CA 1.232 57.577 56.400 -0.091 0.000 0.830 249 E CB -0.062 29.629 29.700 -0.015 0.000 0.751 249 E HN 0.184 nan 8.360 nan 0.000 0.456 250 M N -0.007 119.552 119.600 -0.069 0.000 2.110 250 M HA -0.292 4.189 4.480 -0.000 0.000 0.257 250 M C 2.522 178.755 176.300 -0.111 0.000 1.071 250 M CA 1.862 57.122 55.300 -0.068 0.000 1.096 250 M CB -0.595 31.980 32.600 -0.040 0.000 1.300 250 M HN 0.274 nan 8.290 nan 0.000 0.411 251 A N 0.342 123.102 122.820 -0.101 0.000 1.873 251 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 251 A C 2.172 179.668 177.584 -0.147 0.000 1.193 251 A CA 1.909 53.887 52.037 -0.099 0.000 0.629 251 A CB -1.214 17.736 19.000 -0.083 0.000 0.826 251 A HN 0.567 nan 8.150 nan 0.000 0.447 252 L N -0.624 120.482 121.223 -0.195 0.000 2.137 252 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 252 L C 2.153 178.788 176.870 -0.393 0.000 1.085 252 L CA 1.533 56.214 54.840 -0.265 0.000 0.760 252 L CB -0.324 41.570 42.059 -0.274 0.000 0.893 252 L HN 0.448 nan 8.230 nan 0.000 0.434 253 G N -2.294 106.215 108.800 -0.485 0.000 3.088 253 G HA2 0.088 4.048 3.960 -0.000 0.000 0.212 253 G HA3 0.088 4.048 3.960 -0.000 0.000 0.212 253 G C 1.119 175.986 174.900 -0.056 0.000 1.173 253 G CA 0.441 45.288 45.100 -0.421 0.000 0.779 253 G HN 0.301 nan 8.290 nan 0.000 0.540 254 V N 0.463 120.332 119.914 -0.075 0.000 3.212 254 V HA 0.113 4.233 4.120 -0.000 0.000 0.244 254 V C 2.436 178.515 176.094 -0.025 0.000 1.151 254 V CA 0.010 62.295 62.300 -0.024 0.000 1.119 254 V CB 0.101 31.904 31.823 -0.033 0.000 0.838 254 V HN 0.180 nan 8.190 nan 0.000 0.470 255 I N 0.295 120.818 120.570 -0.080 0.000 2.163 255 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 255 I C 2.534 178.589 176.117 -0.104 0.000 1.085 255 I CA 1.957 63.185 61.300 -0.118 0.000 1.347 255 I CB -1.296 36.578 38.000 -0.210 0.000 1.044 255 I HN 0.386 nan 8.210 nan 0.000 0.408 256 H N 0.713 119.777 119.070 -0.009 0.000 2.293 256 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 256 H C 2.314 177.669 175.328 0.045 0.000 1.082 256 H CA 1.621 57.694 56.048 0.041 0.000 1.308 256 H CB -0.694 29.136 29.762 0.112 0.000 1.375 256 H HN 0.328 nan 8.280 nan 0.000 0.495 257 G N 0.487 109.393 108.800 0.177 0.000 2.547 257 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.221 257 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.221 257 G C 1.949 176.893 174.900 0.072 0.000 1.140 257 G CA 1.670 46.836 45.100 0.109 0.000 0.760 257 G HN 0.545 nan 8.290 nan 0.000 0.583 258 A N 0.081 122.931 122.820 0.051 0.000 1.898 258 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 258 A C 2.350 179.956 177.584 0.037 0.000 1.183 258 A CA 1.678 53.735 52.037 0.032 0.000 0.622 258 A CB -0.309 18.700 19.000 0.015 0.000 0.824 258 A HN 0.467 nan 8.150 nan 0.000 0.444 259 Q N -0.209 119.617 119.800 0.043 0.000 2.167 259 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 259 Q C 1.104 177.142 176.000 0.064 0.000 0.970 259 Q CA 1.277 57.108 55.803 0.047 0.000 0.855 259 Q CB -0.220 28.545 28.738 0.045 0.000 0.911 259 Q HN 0.548 nan 8.270 nan 0.000 0.438 260 D N 0.335 120.787 120.400 0.086 0.000 2.219 260 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 260 D C 1.327 177.654 176.300 0.045 0.000 0.970 260 D CA 0.769 54.811 54.000 0.070 0.000 0.851 260 D CB 0.050 40.895 40.800 0.075 0.000 0.943 260 D HN 0.011 nan 8.370 nan 0.000 0.488 261 R N -0.116 120.408 120.500 0.040 0.000 2.363 261 R HA 0.155 4.495 4.340 -0.000 0.000 0.236 261 R C 1.255 177.570 176.300 0.025 0.000 0.966 261 R CA 0.347 56.463 56.100 0.028 0.000 1.100 261 R CB -0.133 30.181 30.300 0.023 0.000 1.125 261 R HN 0.218 nan 8.270 nan 0.000 0.514 262 G N 0.697 109.514 108.800 0.029 0.000 2.284 262 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 262 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 262 G C 0.229 175.142 174.900 0.023 0.000 0.997 262 G CA 0.392 45.507 45.100 0.025 0.000 0.621 262 G HN 0.278 nan 8.290 nan 0.000 0.534 263 L N 1.104 122.340 121.223 0.022 0.000 2.482 263 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 263 L C 0.849 177.731 176.870 0.019 0.000 1.228 263 L CA 0.002 54.854 54.840 0.020 0.000 0.827 263 L CB 0.406 42.477 42.059 0.021 0.000 1.099 263 L HN 0.367 nan 8.230 nan 0.000 0.494 264 N N 0.638 119.349 118.700 0.019 0.000 2.400 264 N HA 0.343 5.083 4.740 -0.000 0.000 0.288 264 N C -1.461 174.059 175.510 0.017 0.000 1.024 264 N CA -0.402 52.657 53.050 0.016 0.000 0.894 264 N CB 1.698 40.195 38.487 0.017 0.000 1.173 264 N HN 0.272 nan 8.380 nan 0.000 0.487 265 V N 5.542 125.460 119.914 0.007 0.000 2.394 265 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 265 V C -1.224 174.877 176.094 0.012 0.000 1.031 265 V CA -1.177 61.127 62.300 0.007 0.000 0.881 265 V CB 1.619 33.432 31.823 -0.016 0.000 0.982 265 V HN 0.676 nan 8.190 nan 0.000 0.451 266 P HA 0.077 nan 4.420 nan 0.000 0.252 266 P C 0.831 178.171 177.300 0.066 0.000 1.218 266 P CA 0.120 63.248 63.100 0.047 0.000 0.807 266 P CB 0.458 32.192 31.700 0.058 0.000 1.072 267 N N 1.531 120.261 118.700 0.049 0.000 2.096 267 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 267 N C 0.914 176.457 175.510 0.055 0.000 1.017 267 N CA 1.738 54.816 53.050 0.047 0.000 0.870 267 N CB -0.535 37.971 38.487 0.031 0.000 1.024 267 N HN 0.262 nan 8.380 nan 0.000 0.434 268 D N 0.209 120.640 120.400 0.052 0.000 2.327 268 D HA 0.162 4.802 4.640 -0.000 0.000 0.205 268 D C 0.647 176.995 176.300 0.080 0.000 0.989 268 D CA 0.229 54.261 54.000 0.054 0.000 0.873 268 D CB 0.437 41.259 40.800 0.037 0.000 0.955 268 D HN 0.371 nan 8.370 nan 0.000 0.515 269 L N -2.287 118.987 121.223 0.086 0.000 2.902 269 L HA 0.392 4.732 4.340 -0.000 0.000 0.261 269 L C -1.565 175.329 176.870 0.040 0.000 0.928 269 L CA -0.854 54.041 54.840 0.093 0.000 1.024 269 L CB 1.616 43.712 42.059 0.061 0.000 1.629 269 L HN -0.335 nan 8.230 nan 0.000 0.478 270 E N 3.841 124.030 120.200 -0.018 0.000 2.331 270 E HA 0.683 5.033 4.350 -0.000 0.000 0.272 270 E C -0.936 175.615 176.600 -0.082 0.000 1.036 270 E CA -0.520 55.835 56.400 -0.075 0.000 0.864 270 E CB 2.486 32.077 29.700 -0.182 0.000 1.035 270 E HN 0.514 nan 8.360 nan 0.000 0.408 271 I N 3.493 124.038 120.570 -0.042 0.000 2.534 271 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 271 I C -0.850 175.255 176.117 -0.020 0.000 1.077 271 I CA -0.626 60.663 61.300 -0.019 0.000 1.051 271 I CB 1.753 39.742 38.000 -0.018 0.000 1.234 271 I HN 0.422 nan 8.210 nan 0.000 0.425 272 I N 5.209 125.792 120.570 0.021 0.000 2.406 272 I HA 0.666 4.836 4.170 -0.000 0.000 0.290 272 I C 0.389 176.534 176.117 0.047 0.000 0.999 272 I CA -0.052 61.253 61.300 0.009 0.000 1.124 272 I CB 1.450 39.462 38.000 0.018 0.000 1.289 272 I HN 0.663 nan 8.210 nan 0.000 0.441 273 G N 5.629 114.417 108.800 -0.021 0.000 2.574 273 G HA2 0.436 4.396 3.960 -0.000 0.000 0.248 273 G HA3 0.436 4.396 3.960 -0.000 0.000 0.248 273 G C -1.592 173.329 174.900 0.036 0.000 1.422 273 G CA -0.304 44.782 45.100 -0.024 0.000 1.051 273 G HN 0.482 nan 8.290 nan 0.000 0.560 274 F N -0.907 118.955 119.950 -0.146 0.000 2.588 274 F HA 0.444 4.971 4.527 -0.000 0.000 0.314 274 F C -0.109 175.596 175.800 -0.159 0.000 1.134 274 F CA -0.430 57.499 58.000 -0.118 0.000 0.961 274 F CB 2.186 41.095 39.000 -0.152 0.000 1.239 274 F HN 0.566 nan 8.300 nan 0.000 0.448 275 D N 1.740 122.087 120.400 -0.088 0.000 1.702 275 D HA -0.210 4.430 4.640 -0.000 0.000 0.239 275 D C 0.068 176.327 176.300 -0.068 0.000 0.991 275 D CA 1.284 55.244 54.000 -0.067 0.000 1.282 275 D CB -0.940 39.726 40.800 -0.224 0.000 1.442 275 D HN 0.713 nan 8.370 nan 0.000 0.729 276 N N 0.579 119.225 118.700 -0.090 0.000 2.726 276 N HA -0.173 4.567 4.740 -0.000 0.000 0.253 276 N C -0.553 174.940 175.510 -0.027 0.000 1.059 276 N CA 1.485 54.495 53.050 -0.067 0.000 0.701 276 N CB -0.925 37.520 38.487 -0.069 0.000 0.899 276 N HN 0.573 nan 8.380 nan 0.000 0.548 277 T N -1.965 112.570 114.554 -0.031 0.000 2.868 277 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 277 T C 1.442 176.143 174.700 0.001 0.000 1.028 277 T CA -0.260 61.839 62.100 -0.002 0.000 1.059 277 T CB 1.092 69.951 68.868 -0.015 0.000 0.991 277 T HN 0.379 nan 8.240 nan 0.000 0.531 278 R N 0.286 120.798 120.500 0.019 0.000 2.249 278 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 278 R C 2.122 178.428 176.300 0.011 0.000 1.121 278 R CA 0.582 56.691 56.100 0.016 0.000 0.997 278 R CB -0.571 29.745 30.300 0.027 0.000 0.867 278 R HN 0.581 nan 8.270 nan 0.000 0.465 279 L N 0.014 121.242 121.223 0.008 0.000 2.217 279 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 279 L C 2.348 179.212 176.870 -0.010 0.000 1.107 279 L CA 0.741 55.585 54.840 0.006 0.000 0.783 279 L CB -0.175 41.886 42.059 0.005 0.000 0.919 279 L HN 0.192 nan 8.230 nan 0.000 0.442 280 S N -0.479 115.208 115.700 -0.023 0.000 2.359 280 S HA -0.258 4.212 4.470 -0.000 0.000 0.222 280 S C 2.011 176.593 174.600 -0.029 0.000 1.038 280 S CA 2.350 60.528 58.200 -0.037 0.000 1.051 280 S CB -0.397 62.776 63.200 -0.045 0.000 0.944 280 S HN 0.697 nan 8.310 nan 0.000 0.433 281 T N -1.192 113.351 114.554 -0.018 0.000 3.051 281 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 281 T C 1.607 176.304 174.700 -0.004 0.000 1.127 281 T CA 1.077 63.170 62.100 -0.011 0.000 1.107 281 T CB -0.327 68.538 68.868 -0.006 0.000 0.898 281 T HN 0.267 nan 8.240 nan 0.000 0.517 282 M N 1.419 121.019 119.600 0.000 0.000 2.254 282 M HA 0.177 4.657 4.480 -0.000 0.000 0.265 282 M C 0.677 176.984 176.300 0.013 0.000 1.066 282 M CA 0.443 55.750 55.300 0.012 0.000 1.123 282 M CB -0.213 32.400 32.600 0.022 0.000 1.388 282 M HN 0.171 nan 8.290 nan 0.000 0.425 283 V N -0.100 119.812 119.914 -0.003 0.000 3.376 283 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 283 V C 0.149 176.231 176.094 -0.020 0.000 1.100 283 V CA -0.599 61.693 62.300 -0.014 0.000 1.126 283 V CB 0.514 32.303 31.823 -0.056 0.000 1.085 283 V HN 0.274 nan 8.190 nan 0.000 0.480 284 R N 2.205 122.682 120.500 -0.037 0.000 2.512 284 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 284 R C -2.728 173.529 176.300 -0.072 0.000 1.097 284 R CA -1.556 54.524 56.100 -0.033 0.000 0.940 284 R CB 1.326 31.623 30.300 -0.004 0.000 1.198 284 R HN 0.715 nan 8.270 nan 0.000 0.429 285 P HA -0.062 nan 4.420 nan 0.000 0.270 285 P C -0.883 176.393 177.300 -0.041 0.000 1.221 285 P CA -0.007 63.069 63.100 -0.040 0.000 0.788 285 P CB 0.663 32.342 31.700 -0.035 0.000 0.904 286 Q N 0.332 120.117 119.800 -0.025 0.000 2.296 286 Q HA 0.199 4.539 4.340 -0.000 0.000 0.262 286 Q C -0.178 175.800 176.000 -0.036 0.000 0.981 286 Q CA -0.691 55.097 55.803 -0.025 0.000 0.905 286 Q CB 0.758 29.489 28.738 -0.011 0.000 1.186 286 Q HN 0.309 nan 8.270 nan 0.000 0.399 287 L N 4.091 125.284 121.223 -0.050 0.000 2.369 287 L HA 0.096 4.436 4.340 -0.000 0.000 0.279 287 L C 0.072 176.892 176.870 -0.083 0.000 1.108 287 L CA 0.271 55.071 54.840 -0.066 0.000 0.852 287 L CB 0.580 42.595 42.059 -0.073 0.000 1.169 287 L HN 0.579 nan 8.230 nan 0.000 0.452 288 T N 2.019 116.510 114.554 -0.106 0.000 2.870 288 T HA 0.462 4.812 4.350 -0.000 0.000 0.300 288 T C 0.223 174.797 174.700 -0.209 0.000 0.989 288 T CA -0.368 61.614 62.100 -0.196 0.000 1.139 288 T CB 0.710 69.395 68.868 -0.305 0.000 0.920 288 T HN 0.726 nan 8.240 nan 0.000 0.537 289 S N 1.978 117.543 115.700 -0.226 0.000 2.595 289 S HA 0.561 5.031 4.470 -0.000 0.000 0.281 289 S C -0.650 173.803 174.600 -0.245 0.000 1.117 289 S CA -0.887 57.197 58.200 -0.194 0.000 0.873 289 S CB 1.548 64.665 63.200 -0.138 0.000 1.108 289 S HN 0.763 nan 8.310 nan 0.000 0.477 290 V N 3.542 123.280 119.914 -0.295 0.000 2.470 290 V HA 0.242 4.362 4.120 -0.000 0.000 0.276 290 V C 0.013 175.870 176.094 -0.395 0.000 1.040 290 V CA -0.451 61.598 62.300 -0.418 0.000 1.008 290 V CB 0.827 32.117 31.823 -0.887 0.000 0.990 290 V HN 0.650 nan 8.190 nan 0.000 0.477 291 V N 5.512 125.294 119.914 -0.220 0.000 2.508 291 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 291 V C 0.249 176.287 176.094 -0.093 0.000 1.041 291 V CA -0.081 62.145 62.300 -0.124 0.000 1.016 291 V CB 0.849 32.640 31.823 -0.053 0.000 0.984 291 V HN 0.992 nan 8.190 nan 0.000 0.478 292 Q N 7.289 127.069 119.800 -0.034 0.000 2.464 292 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 292 Q C -2.512 173.555 176.000 0.110 0.000 1.020 292 Q CA -1.850 53.988 55.803 0.058 0.000 0.716 292 Q CB 2.067 30.922 28.738 0.196 0.000 1.230 292 Q HN 0.591 nan 8.270 nan 0.000 0.494 293 P HA -0.047 nan 4.420 nan 0.000 0.262 293 P C 0.404 177.770 177.300 0.110 0.000 1.455 293 P CA 0.066 63.222 63.100 0.093 0.000 1.217 293 P CB 0.487 32.231 31.700 0.073 0.000 1.625 294 M N 1.948 121.625 119.600 0.129 0.000 2.098 294 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 294 M C 1.889 178.237 176.300 0.081 0.000 1.072 294 M CA 1.651 56.992 55.300 0.067 0.000 1.133 294 M CB -1.404 31.212 32.600 0.027 0.000 1.344 294 M HN 0.229 nan 8.290 nan 0.000 0.414 295 Y N 1.883 122.190 120.300 0.012 0.000 2.193 295 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 295 Y C 1.770 177.679 175.900 0.014 0.000 1.166 295 Y CA 2.010 60.118 58.100 0.012 0.000 1.181 295 Y CB -0.364 38.109 38.460 0.021 0.000 0.976 295 Y HN 0.303 nan 8.280 nan 0.000 0.520 296 D N -0.272 120.296 120.400 0.279 0.000 2.103 296 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 296 D C 2.309 178.656 176.300 0.078 0.000 0.978 296 D CA 1.386 55.499 54.000 0.188 0.000 0.829 296 D CB -0.284 40.599 40.800 0.138 0.000 0.981 296 D HN 0.282 nan 8.370 nan 0.000 0.464 297 I N 0.964 121.565 120.570 0.051 0.000 2.248 297 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 297 I C 2.352 178.459 176.117 -0.017 0.000 1.107 297 I CA 1.427 62.739 61.300 0.020 0.000 1.373 297 I CB -1.386 36.624 38.000 0.018 0.000 1.055 297 I HN 0.025 nan 8.210 nan 0.000 0.418 298 G N 0.320 109.085 108.800 -0.059 0.000 2.395 298 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.214 298 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.214 298 G C 1.893 176.729 174.900 -0.106 0.000 1.177 298 G CA 0.771 45.807 45.100 -0.106 0.000 0.794 298 G HN 0.469 nan 8.290 nan 0.000 0.532 299 A N 0.217 122.965 122.820 -0.121 0.000 1.908 299 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 299 A C 2.593 180.173 177.584 -0.007 0.000 1.181 299 A CA 1.881 53.881 52.037 -0.062 0.000 0.627 299 A CB -0.664 18.349 19.000 0.023 0.000 0.818 299 A HN 0.247 nan 8.150 nan 0.000 0.445 300 V N -0.284 119.635 119.914 0.008 0.000 2.307 300 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 300 V C 3.071 179.161 176.094 -0.008 0.000 1.045 300 V CA 1.908 64.215 62.300 0.012 0.000 1.024 300 V CB -1.181 30.658 31.823 0.026 0.000 0.651 300 V HN 0.617 nan 8.190 nan 0.000 0.449 301 A N -0.696 122.117 122.820 -0.012 0.000 1.940 301 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 301 A C 2.131 179.693 177.584 -0.037 0.000 1.176 301 A CA 2.534 54.562 52.037 -0.014 0.000 0.631 301 A CB -0.510 18.479 19.000 -0.019 0.000 0.814 301 A HN 0.492 nan 8.150 nan 0.000 0.446 302 M N -0.551 119.014 119.600 -0.059 0.000 2.081 302 M HA -0.006 4.474 4.480 -0.000 0.000 0.261 302 M C 2.053 178.272 176.300 -0.134 0.000 1.075 302 M CA 2.055 57.301 55.300 -0.090 0.000 1.133 302 M CB -0.554 32.002 32.600 -0.072 0.000 1.330 302 M HN 0.339 nan 8.290 nan 0.000 0.414 303 R N 0.568 120.993 120.500 -0.126 0.000 2.113 303 R HA -0.177 4.163 4.340 -0.000 0.000 0.244 303 R C 2.174 178.363 176.300 -0.185 0.000 1.142 303 R CA 2.377 58.347 56.100 -0.216 0.000 0.953 303 R CB -1.582 28.668 30.300 -0.084 0.000 0.860 303 R HN 0.597 nan 8.270 nan 0.000 0.438 304 L N -0.121 121.056 121.223 -0.077 0.000 2.012 304 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 304 L C 2.202 179.101 176.870 0.049 0.000 1.073 304 L CA 1.869 56.699 54.840 -0.016 0.000 0.748 304 L CB -0.503 41.584 42.059 0.047 0.000 0.891 304 L HN 0.430 nan 8.230 nan 0.000 0.431 305 L N -0.022 121.215 121.223 0.024 0.000 2.079 305 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 305 L C 2.627 179.471 176.870 -0.044 0.000 1.081 305 L CA 2.598 57.455 54.840 0.028 0.000 0.752 305 L CB -0.967 41.039 42.059 -0.089 0.000 0.896 305 L HN 0.545 nan 8.230 nan 0.000 0.433 306 T N -2.990 111.454 114.554 -0.182 0.000 2.867 306 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 306 T C 1.686 176.326 174.700 -0.100 0.000 1.057 306 T CA 1.205 63.171 62.100 -0.224 0.000 1.136 306 T CB -0.550 68.071 68.868 -0.412 0.000 0.874 306 T HN 0.423 nan 8.240 nan 0.000 0.466 307 K N -0.735 119.599 120.400 -0.111 0.000 2.968 307 K HA 0.131 4.451 4.320 -0.000 0.000 0.249 307 K C -0.117 176.399 176.600 -0.141 0.000 1.062 307 K CA -0.184 56.035 56.287 -0.113 0.000 1.215 307 K CB -0.063 32.347 32.500 -0.150 0.000 1.097 307 K HN 0.476 nan 8.250 nan 0.000 0.462 308 Y N -1.431 118.831 120.300 -0.063 0.000 2.856 308 Y HA 0.109 4.659 4.550 -0.000 0.000 0.252 308 Y C 1.605 177.485 175.900 -0.032 0.000 1.145 308 Y CA -0.034 58.038 58.100 -0.046 0.000 1.204 308 Y CB 0.162 38.586 38.460 -0.060 0.000 1.403 308 Y HN -0.021 nan 8.280 nan 0.000 0.462 309 M N 0.191 119.875 119.600 0.140 0.000 2.117 309 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 309 M C 0.964 177.328 176.300 0.108 0.000 1.065 309 M CA 1.603 56.955 55.300 0.087 0.000 1.114 309 M CB -0.349 32.269 32.600 0.029 0.000 1.361 309 M HN 0.176 nan 8.290 nan 0.000 0.408 310 N N 0.828 119.592 118.700 0.106 0.000 2.461 310 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 310 N C -0.319 175.227 175.510 0.060 0.000 1.134 310 N CA 0.377 53.485 53.050 0.098 0.000 0.878 310 N CB 0.073 38.626 38.487 0.111 0.000 0.972 310 N HN 0.319 nan 8.380 nan 0.000 0.456 311 K N 0.873 121.306 120.400 0.055 0.000 3.148 311 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 311 K C -0.208 176.385 176.600 -0.013 0.000 0.996 311 K CA 0.627 56.932 56.287 0.030 0.000 0.737 311 K CB -1.001 31.525 32.500 0.042 0.000 1.308 311 K HN 0.443 nan 8.250 nan 0.000 0.470 312 E N 0.045 120.215 120.200 -0.050 0.000 3.188 312 E HA 0.173 4.523 4.350 -0.000 0.000 0.262 312 E C 0.533 177.067 176.600 -0.110 0.000 1.341 312 E CA -0.109 56.254 56.400 -0.062 0.000 1.140 312 E CB 0.501 30.167 29.700 -0.056 0.000 1.306 312 E HN 0.337 nan 8.360 nan 0.000 0.694 313 T N -1.311 113.183 114.554 -0.100 0.000 2.744 313 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 313 T C -0.317 174.290 174.700 -0.155 0.000 0.957 313 T CA -0.831 61.202 62.100 -0.110 0.000 1.002 313 T CB 0.538 69.368 68.868 -0.063 0.000 0.919 313 T HN 0.062 nan 8.240 nan 0.000 0.468 314 V N 3.877 123.664 119.914 -0.211 0.000 2.472 314 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 314 V C 0.157 176.185 176.094 -0.111 0.000 1.037 314 V CA -0.498 61.668 62.300 -0.224 0.000 0.908 314 V CB 1.543 33.133 31.823 -0.389 0.000 0.985 314 V HN 1.006 nan 8.190 nan 0.000 0.454 315 D N 1.665 122.021 120.400 -0.073 0.000 2.417 315 D HA 0.207 4.847 4.640 -0.000 0.000 0.207 315 D C 0.444 176.735 176.300 -0.016 0.000 1.075 315 D CA 0.403 54.382 54.000 -0.036 0.000 0.851 315 D CB 0.761 41.544 40.800 -0.028 0.000 0.976 315 D HN 0.469 nan 8.370 nan 0.000 0.505 316 S N -1.045 114.647 115.700 -0.013 0.000 2.560 316 S HA 0.335 4.805 4.470 -0.000 0.000 0.283 316 S C -0.724 173.899 174.600 0.038 0.000 1.141 316 S CA -0.686 57.522 58.200 0.015 0.000 0.902 316 S CB 1.274 64.483 63.200 0.015 0.000 1.104 316 S HN -0.136 nan 8.310 nan 0.000 0.454 317 S N 3.590 119.329 115.700 0.066 0.000 2.575 317 S HA 0.360 4.830 4.470 -0.000 0.000 0.237 317 S C 0.433 175.079 174.600 0.077 0.000 0.975 317 S CA -0.280 57.984 58.200 0.106 0.000 0.960 317 S CB -0.324 62.956 63.200 0.133 0.000 0.822 317 S HN 0.692 nan 8.310 nan 0.000 0.472 318 I N 0.919 121.523 120.570 0.057 0.000 3.707 318 I HA 0.195 4.365 4.170 -0.000 0.000 0.330 318 I C -0.179 175.964 176.117 0.044 0.000 1.572 318 I CA -0.265 61.066 61.300 0.051 0.000 1.104 318 I CB 0.621 38.647 38.000 0.043 0.000 1.240 318 I HN -0.076 nan 8.210 nan 0.000 0.475 319 V N 2.304 122.244 119.914 0.043 0.000 2.780 319 V HA -0.162 3.958 4.120 -0.000 0.000 0.301 319 V C 0.476 176.589 176.094 0.032 0.000 1.168 319 V CA 1.073 63.394 62.300 0.035 0.000 1.305 319 V CB -0.141 31.703 31.823 0.035 0.000 0.858 319 V HN 0.482 nan 8.190 nan 0.000 0.502 320 E N 4.010 124.223 120.200 0.022 0.000 2.283 320 E HA 0.411 4.761 4.350 -0.000 0.000 0.258 320 E C -1.188 175.417 176.600 0.010 0.000 0.893 320 E CA -0.804 55.601 56.400 0.009 0.000 0.798 320 E CB 1.742 31.442 29.700 0.001 0.000 1.242 320 E HN 0.430 nan 8.360 nan 0.000 0.414 321 L N 3.700 124.927 121.223 0.008 0.000 2.475 321 L HA 0.373 4.713 4.340 -0.000 0.000 0.253 321 L C -1.981 174.908 176.870 0.032 0.000 1.198 321 L CA -1.180 53.674 54.840 0.022 0.000 0.814 321 L CB -0.307 41.769 42.059 0.029 0.000 1.134 321 L HN 0.397 nan 8.230 nan 0.000 0.478 322 P HA 0.382 nan 4.420 nan 0.000 0.297 322 P C -1.418 176.003 177.300 0.202 0.000 1.307 322 P CA -0.305 62.883 63.100 0.147 0.000 0.773 322 P CB 0.822 32.565 31.700 0.072 0.000 1.265 323 H N -2.152 116.891 119.070 -0.046 0.000 2.943 323 H HA 0.765 5.321 4.556 0.000 0.000 0.323 323 H C -0.426 174.875 175.328 -0.045 0.000 1.296 323 H CA -0.794 55.217 56.048 -0.061 0.000 1.155 323 H CB 1.210 30.915 29.762 -0.095 0.000 1.882 323 H HN 0.319 nan 8.280 nan 0.000 0.553 324 R N -0.818 119.630 120.500 -0.086 0.000 3.380 324 R HA 0.711 5.051 4.340 -0.000 0.000 0.260 324 R C -0.998 175.251 176.300 -0.085 0.000 1.074 324 R CA -0.729 55.297 56.100 -0.123 0.000 0.924 324 R CB 1.407 31.674 30.300 -0.056 0.000 1.514 324 R HN 0.529 nan 8.270 nan 0.000 0.417 325 I N 0.734 121.276 120.570 -0.046 0.000 2.644 325 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 325 I C -1.082 174.977 176.117 -0.097 0.000 1.180 325 I CA -0.762 60.456 61.300 -0.136 0.000 1.040 325 I CB 2.380 40.268 38.000 -0.187 0.000 1.255 325 I HN 0.306 nan 8.210 nan 0.000 0.422 326 E N 5.417 125.503 120.200 -0.189 0.000 2.042 326 E HA 0.338 4.688 4.350 -0.000 0.000 0.260 326 E C -1.010 175.500 176.600 -0.151 0.000 0.975 326 E CA -0.493 55.858 56.400 -0.083 0.000 0.799 326 E CB 0.584 30.245 29.700 -0.066 0.000 1.131 326 E HN 0.224 nan 8.360 nan 0.000 0.423 327 F N 2.287 122.223 119.950 -0.024 0.000 2.484 327 F HA 0.178 4.705 4.527 0.000 0.000 0.360 327 F C 1.511 177.301 175.800 -0.016 0.000 1.101 327 F CA 0.416 58.404 58.000 -0.019 0.000 1.251 327 F CB 0.642 39.632 39.000 -0.017 0.000 1.132 327 F HN 0.195 nan 8.300 nan 0.000 0.570 328 R N 0.755 121.314 120.500 0.098 0.000 3.482 328 R HA 0.227 4.567 4.340 -0.000 0.000 0.231 328 R C 0.287 176.622 176.300 0.058 0.000 1.451 328 R CA -0.925 55.210 56.100 0.058 0.000 0.961 328 R CB 0.308 30.611 30.300 0.005 0.000 1.579 328 R HN 0.512 nan 8.270 nan 0.000 0.491 329 Q N 0.872 120.688 119.800 0.027 0.000 2.466 329 Q HA 0.043 4.383 4.340 -0.000 0.000 0.210 329 Q C 0.560 176.569 176.000 0.015 0.000 0.961 329 Q CA 0.579 56.396 55.803 0.022 0.000 0.953 329 Q CB 0.240 28.983 28.738 0.008 0.000 1.011 329 Q HN 0.427 nan 8.270 nan 0.000 0.516 330 S N -0.565 115.142 115.700 0.012 0.000 2.524 330 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 330 S C 0.103 174.717 174.600 0.023 0.000 0.986 330 S CA 0.408 58.608 58.200 -0.000 0.000 0.911 330 S CB 0.390 63.572 63.200 -0.030 0.000 0.805 330 S HN 0.531 nan 8.310 nan 0.000 0.501 331 T N -0.276 114.317 114.554 0.066 0.000 2.883 331 T HA 0.530 4.880 4.350 -0.000 0.000 0.301 331 T C -0.884 173.890 174.700 0.123 0.000 1.158 331 T CA -1.086 61.078 62.100 0.107 0.000 1.007 331 T CB 1.506 70.479 68.868 0.175 0.000 1.186 331 T HN -0.057 nan 8.240 nan 0.000 0.499 332 K N 0.000 120.470 120.400 0.117 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.336 56.287 0.082 0.000 0.838 332 K CB 0.000 32.549 32.500 0.081 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543