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 3gdm_1_A DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFEDR RFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLDDKGDA LGQQYRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR C 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.571 176.600 -0.049 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 3 K CB 0.000 32.523 32.500 0.038 0.000 1.064 4 A N 0.819 123.604 122.820 -0.059 0.000 2.310 4 A HA 0.431 4.777 4.320 0.044 0.000 0.260 4 A C 0.374 177.904 177.584 -0.089 0.000 1.112 4 A CA 0.222 52.211 52.037 -0.081 0.000 0.804 4 A CB -0.136 18.810 19.000 -0.089 0.000 1.081 4 A HN 0.697 nan 8.150 nan 0.000 0.499 5 T N -2.310 112.194 114.554 -0.083 0.000 2.813 5 T HA 0.245 4.622 4.350 0.044 0.000 0.297 5 T C 0.703 175.392 174.700 -0.018 0.000 1.036 5 T CA 0.314 62.394 62.100 -0.033 0.000 1.044 5 T CB 0.007 68.881 68.868 0.011 0.000 0.993 5 T HN 0.409 nan 8.240 nan 0.000 0.535 6 Y N 0.549 120.927 120.300 0.130 0.000 2.224 6 Y HA -0.006 4.574 4.550 0.051 0.000 0.289 6 Y C 2.655 178.542 175.900 -0.022 0.000 1.146 6 Y CA 1.131 59.247 58.100 0.026 0.000 1.182 6 Y CB -0.722 37.872 38.460 0.222 0.000 0.983 6 Y HN 0.738 nan 8.280 nan 0.000 0.524 7 K N 0.684 121.175 120.400 0.152 0.000 2.063 7 K HA -0.225 4.121 4.320 0.044 0.000 0.208 7 K C 1.790 178.331 176.600 -0.098 0.000 1.048 7 K CA 1.966 58.182 56.287 -0.117 0.000 0.928 7 K CB -0.108 32.178 32.500 -0.358 0.000 0.713 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 E N 0.013 120.162 120.200 -0.086 0.000 2.047 8 E HA -0.160 4.216 4.350 0.044 0.000 0.191 8 E C 2.183 178.708 176.600 -0.124 0.000 0.987 8 E CA 1.062 57.407 56.400 -0.092 0.000 0.799 8 E CB 0.013 29.662 29.700 -0.086 0.000 0.752 8 E HN 0.290 nan 8.360 nan 0.000 0.449 9 R N 0.637 120.995 120.500 -0.237 0.000 2.120 9 R HA -0.096 4.270 4.340 0.044 0.000 0.234 9 R C 2.333 178.501 176.300 -0.220 0.000 1.123 9 R CA 1.085 56.950 56.100 -0.392 0.000 0.975 9 R CB -0.299 29.406 30.300 -0.992 0.000 0.866 9 R HN 0.103 nan 8.270 nan 0.000 0.446 10 A N 1.269 124.029 122.820 -0.100 0.000 1.930 10 A HA -0.066 4.280 4.320 0.044 0.000 0.217 10 A C 2.338 179.991 177.584 0.115 0.000 1.175 10 A CA 1.553 53.684 52.037 0.157 0.000 0.627 10 A CB -0.519 18.611 19.000 0.216 0.000 0.815 10 A HN 0.382 nan 8.150 nan 0.000 0.443 11 A N -0.629 122.215 122.820 0.041 0.000 2.015 11 A HA 0.012 4.358 4.320 0.044 0.000 0.219 11 A C 2.159 179.761 177.584 0.030 0.000 1.163 11 A CA 2.168 54.224 52.037 0.031 0.000 0.646 11 A CB -0.711 18.288 19.000 -0.002 0.000 0.806 11 A HN 0.759 nan 8.150 nan 0.000 0.448 12 T N -4.842 109.725 114.554 0.022 0.000 3.010 12 T HA 0.157 4.533 4.350 0.044 0.000 0.257 12 T C 0.614 175.321 174.700 0.012 0.000 1.020 12 T CA -0.249 61.850 62.100 -0.001 0.000 0.938 12 T CB -0.422 68.418 68.868 -0.048 0.000 1.049 12 T HN 0.433 nan 8.240 nan 0.000 0.522 13 H N 3.843 122.924 119.070 0.019 0.000 2.964 13 H HA 0.135 4.721 4.556 0.050 0.000 0.328 13 H C -1.214 174.145 175.328 0.051 0.000 1.030 13 H CA -0.956 55.126 56.048 0.058 0.000 1.445 13 H CB 1.643 31.508 29.762 0.173 0.000 1.449 13 H HN 0.131 nan 8.280 nan 0.000 0.581 14 P HA -0.077 nan 4.420 nan 0.000 0.225 14 P C 0.404 177.818 177.300 0.191 0.000 1.156 14 P CA 0.373 63.493 63.100 0.033 0.000 0.787 14 P CB 0.532 32.181 31.700 -0.085 0.000 0.802 15 S N 0.520 116.492 115.700 0.453 0.000 2.422 15 S HA 0.357 4.853 4.470 0.044 0.000 0.298 15 S C -1.727 172.986 174.600 0.189 0.000 1.118 15 S CA -1.777 56.602 58.200 0.298 0.000 1.083 15 S CB 0.970 64.335 63.200 0.276 0.000 0.971 15 S HN -0.186 nan 8.310 nan 0.000 0.478 16 P HA -0.114 nan 4.420 nan 0.000 0.216 16 P C 1.518 178.843 177.300 0.043 0.000 1.150 16 P CA 0.546 63.697 63.100 0.085 0.000 0.837 16 P CB 0.133 31.877 31.700 0.073 0.000 0.786 17 V N -0.427 119.499 119.914 0.020 0.000 2.427 17 V HA -0.196 3.950 4.120 0.044 0.000 0.248 17 V C 2.078 178.101 176.094 -0.118 0.000 1.051 17 V CA 2.229 64.509 62.300 -0.034 0.000 1.048 17 V CB -1.232 30.570 31.823 -0.035 0.000 0.666 17 V HN 0.045 nan 8.190 nan 0.000 0.456 18 A N -0.295 122.418 122.820 -0.180 0.000 1.897 18 A HA 0.033 4.380 4.320 0.044 0.000 0.215 18 A C 2.405 179.867 177.584 -0.205 0.000 1.181 18 A CA 1.799 53.600 52.037 -0.394 0.000 0.620 18 A CB -0.874 17.655 19.000 -0.785 0.000 0.821 18 A HN 0.734 nan 8.150 nan 0.000 0.443 19 A N 0.039 122.862 122.820 0.006 0.000 1.902 19 A HA -0.180 4.166 4.320 0.044 0.000 0.217 19 A C 2.110 179.766 177.584 0.120 0.000 1.181 19 A CA 2.094 54.236 52.037 0.174 0.000 0.623 19 A CB -0.456 18.644 19.000 0.166 0.000 0.818 19 A HN 0.558 nan 8.150 nan 0.000 0.443 20 K N -0.856 119.567 120.400 0.039 0.000 2.057 20 K HA -0.129 4.218 4.320 0.044 0.000 0.207 20 K C 1.855 178.453 176.600 -0.002 0.000 1.049 20 K CA 1.486 57.788 56.287 0.026 0.000 0.931 20 K CB -0.276 32.227 32.500 0.004 0.000 0.714 20 K HN 0.318 nan 8.250 nan 0.000 0.440 21 L N 0.502 121.665 121.223 -0.099 0.000 2.056 21 L HA -0.029 4.337 4.340 0.044 0.000 0.207 21 L C 1.782 178.561 176.870 -0.153 0.000 1.078 21 L CA 1.639 56.369 54.840 -0.183 0.000 0.749 21 L CB -0.554 41.293 42.059 -0.353 0.000 0.901 21 L HN 0.210 nan 8.230 nan 0.000 0.433 22 F N -0.110 119.810 119.950 -0.050 0.000 2.171 22 F HA -0.227 4.335 4.527 0.058 0.000 0.300 22 F C 2.257 178.115 175.800 0.096 0.000 1.090 22 F CA 1.639 59.636 58.000 -0.005 0.000 1.293 22 F CB -0.431 38.603 39.000 0.057 0.000 1.013 22 F HN 0.277 nan 8.300 nan 0.000 0.486 23 N N 0.410 119.281 118.700 0.285 0.000 2.188 23 N HA -0.118 4.648 4.740 0.044 0.000 0.184 23 N C 1.822 177.444 175.510 0.188 0.000 1.018 23 N CA 0.806 54.028 53.050 0.287 0.000 0.858 23 N CB -0.078 38.535 38.487 0.211 0.000 0.989 23 N HN 0.175 nan 8.380 nan 0.000 0.426 24 I N 0.813 121.438 120.570 0.092 0.000 2.179 24 I HA -0.290 3.907 4.170 0.044 0.000 0.242 24 I C 2.075 178.199 176.117 0.011 0.000 1.088 24 I CA 1.196 62.515 61.300 0.032 0.000 1.357 24 I CB -0.137 37.873 38.000 0.016 0.000 1.051 24 I HN 0.195 nan 8.210 nan 0.000 0.409 25 M N -0.545 119.065 119.600 0.017 0.000 2.086 25 M HA -0.257 4.249 4.480 0.044 0.000 0.261 25 M C 2.489 178.876 176.300 0.144 0.000 1.067 25 M CA 1.865 57.163 55.300 -0.003 0.000 1.116 25 M CB -0.900 31.570 32.600 -0.217 0.000 1.348 25 M HN 0.364 nan 8.290 nan 0.000 0.407 26 H N 0.654 119.856 119.070 0.220 0.000 2.326 26 H HA -0.125 4.456 4.556 0.041 0.000 0.301 26 H C 1.511 176.906 175.328 0.112 0.000 1.081 26 H CA 1.892 58.129 56.048 0.315 0.000 1.334 26 H CB -0.067 29.889 29.762 0.323 0.000 1.385 26 H HN 0.475 nan 8.280 nan 0.000 0.504 27 E N 0.503 120.449 120.200 -0.423 0.000 2.150 27 E HA -0.083 4.293 4.350 0.044 0.000 0.193 27 E C 1.743 178.180 176.600 -0.272 0.000 0.985 27 E CA 0.811 56.940 56.400 -0.452 0.000 0.814 27 E CB 0.197 29.750 29.700 -0.246 0.000 0.752 27 E HN 0.509 nan 8.360 nan 0.000 0.466 28 K N 0.205 120.468 120.400 -0.228 0.000 2.358 28 K HA 0.103 4.449 4.320 0.044 0.000 0.197 28 K C -0.338 176.026 176.600 -0.393 0.000 1.025 28 K CA -0.030 56.124 56.287 -0.221 0.000 1.104 28 K CB 0.630 33.059 32.500 -0.117 0.000 0.855 28 K HN -0.009 nan 8.250 nan 0.000 0.531 29 Q N 0.976 120.371 119.800 -0.675 0.000 2.452 29 Q HA -0.189 4.177 4.340 0.044 0.000 0.318 29 Q C -0.631 174.736 176.000 -1.056 0.000 1.386 29 Q CA 0.788 55.630 55.803 -1.603 0.000 0.872 29 Q CB -1.617 26.291 28.738 -1.384 0.000 1.151 29 Q HN 0.240 nan 8.270 nan 0.000 0.417 30 T N -0.216 114.072 114.554 -0.443 0.000 2.956 30 T HA 0.546 4.922 4.350 0.044 0.000 0.312 30 T C -0.442 174.330 174.700 0.120 0.000 1.151 30 T CA -0.311 61.777 62.100 -0.020 0.000 1.024 30 T CB 0.954 69.786 68.868 -0.060 0.000 1.140 30 T HN 0.396 nan 8.240 nan 0.000 0.473 31 N N 3.488 122.303 118.700 0.191 0.000 2.299 31 N HA 0.233 4.999 4.740 0.044 0.000 0.246 31 N C -0.615 174.927 175.510 0.053 0.000 1.254 31 N CA -0.492 52.593 53.050 0.059 0.000 0.879 31 N CB 0.100 38.654 38.487 0.112 0.000 1.214 31 N HN 0.390 nan 8.380 nan 0.000 0.510 32 L N 0.562 121.817 121.223 0.053 0.000 2.276 32 L HA 0.507 4.873 4.340 0.044 0.000 0.286 32 L C -0.874 175.980 176.870 -0.026 0.000 1.061 32 L CA -0.553 54.304 54.840 0.029 0.000 0.807 32 L CB 0.874 42.960 42.059 0.044 0.000 1.177 32 L HN 0.217 nan 8.230 nan 0.000 0.429 33 C N 5.421 124.701 119.300 -0.033 0.000 2.281 33 C HA 0.813 5.299 4.460 0.044 0.000 0.323 33 C C 0.530 175.470 174.990 -0.083 0.000 1.270 33 C CA -0.793 58.199 59.018 -0.044 0.000 1.559 33 C CB 0.096 27.837 27.740 0.001 0.000 2.239 33 C HN 0.975 nan 8.230 nan 0.000 0.488 34 A N 3.434 126.180 122.820 -0.123 0.000 2.310 34 A HA 0.682 5.029 4.320 0.044 0.000 0.299 34 A C 0.064 177.575 177.584 -0.122 0.000 1.147 34 A CA -0.068 51.886 52.037 -0.138 0.000 0.818 34 A CB 0.679 19.569 19.000 -0.184 0.000 1.096 34 A HN 0.823 nan 8.150 nan 0.000 0.495 35 S N 2.163 117.808 115.700 -0.090 0.000 2.669 35 S HA 0.549 5.045 4.470 0.044 0.000 0.315 35 S C -0.864 173.739 174.600 0.005 0.000 1.106 35 S CA -0.543 57.607 58.200 -0.083 0.000 1.107 35 S CB -0.305 62.844 63.200 -0.084 0.000 0.990 35 S HN 0.560 nan 8.310 nan 0.000 0.471 36 L N 4.339 125.523 121.223 -0.064 0.000 2.506 36 L HA 0.436 4.802 4.340 0.044 0.000 0.247 36 L C -0.610 176.219 176.870 -0.069 0.000 1.141 36 L CA -0.613 54.150 54.840 -0.129 0.000 0.973 36 L CB 0.696 42.535 42.059 -0.366 0.000 1.319 36 L HN 0.473 nan 8.230 nan 0.000 0.455 37 D N 2.628 123.084 120.400 0.094 0.000 2.600 37 D HA 0.133 4.799 4.640 0.044 0.000 0.226 37 D C 0.333 176.692 176.300 0.098 0.000 1.119 37 D CA 0.314 54.375 54.000 0.101 0.000 1.051 37 D CB 0.453 41.337 40.800 0.139 0.000 1.106 37 D HN 0.215 nan 8.370 nan 0.000 0.491 38 V N -1.109 118.814 119.914 0.016 0.000 2.834 38 V HA 0.466 4.612 4.120 0.044 0.000 0.313 38 V C 1.215 177.317 176.094 0.013 0.000 1.060 38 V CA -0.865 61.444 62.300 0.014 0.000 0.989 38 V CB 2.513 34.292 31.823 -0.074 0.000 1.041 38 V HN -0.005 nan 8.190 nan 0.000 0.459 39 R N 0.820 121.333 120.500 0.022 0.000 2.276 39 R HA 0.151 4.517 4.340 0.044 0.000 0.196 39 R C 0.843 177.156 176.300 0.022 0.000 0.961 39 R CA 0.937 57.052 56.100 0.025 0.000 1.024 39 R CB -0.424 29.892 30.300 0.027 0.000 0.940 39 R HN 0.975 nan 8.270 nan 0.000 0.480 40 T N -3.021 111.536 114.554 0.005 0.000 2.856 40 T HA 0.284 4.660 4.350 0.044 0.000 0.283 40 T C 1.009 175.699 174.700 -0.016 0.000 1.008 40 T CA -0.605 61.495 62.100 0.000 0.000 0.997 40 T CB 2.336 71.200 68.868 -0.006 0.000 0.992 40 T HN -0.166 nan 8.240 nan 0.000 0.454 41 T N 1.520 116.066 114.554 -0.014 0.000 2.720 41 T HA -0.112 4.264 4.350 0.044 0.000 0.268 41 T C 1.824 176.495 174.700 -0.047 0.000 1.037 41 T CA 1.614 63.694 62.100 -0.035 0.000 1.144 41 T CB -0.295 68.541 68.868 -0.053 0.000 0.864 41 T HN 0.776 nan 8.240 nan 0.000 0.444 42 K N 0.965 121.341 120.400 -0.040 0.000 2.009 42 K HA -0.201 4.145 4.320 0.044 0.000 0.210 42 K C 2.359 178.929 176.600 -0.050 0.000 1.049 42 K CA 1.888 58.151 56.287 -0.040 0.000 0.929 42 K CB -0.133 32.349 32.500 -0.030 0.000 0.714 42 K HN 0.432 nan 8.250 nan 0.000 0.440 43 E N 0.278 120.445 120.200 -0.056 0.000 2.106 43 E HA -0.191 4.185 4.350 0.044 0.000 0.192 43 E C 2.115 178.638 176.600 -0.128 0.000 0.984 43 E CA 0.767 57.118 56.400 -0.082 0.000 0.806 43 E CB -0.070 29.584 29.700 -0.075 0.000 0.750 43 E HN 0.269 nan 8.360 nan 0.000 0.458 44 L N 1.030 122.183 121.223 -0.117 0.000 1.989 44 L HA -0.194 4.172 4.340 0.044 0.000 0.211 44 L C 2.145 178.944 176.870 -0.119 0.000 1.071 44 L CA 1.714 56.471 54.840 -0.138 0.000 0.749 44 L CB -0.516 41.488 42.059 -0.091 0.000 0.890 44 L HN 0.250 nan 8.230 nan 0.000 0.431 45 L N -0.851 120.325 121.223 -0.078 0.000 2.083 45 L HA -0.214 4.152 4.340 0.044 0.000 0.209 45 L C 2.518 179.353 176.870 -0.058 0.000 1.083 45 L CA 1.471 56.281 54.840 -0.050 0.000 0.752 45 L CB -0.666 41.373 42.059 -0.034 0.000 0.899 45 L HN 0.388 nan 8.230 nan 0.000 0.433 46 E N 0.255 120.411 120.200 -0.073 0.000 2.051 46 E HA -0.204 4.172 4.350 0.044 0.000 0.192 46 E C 2.359 178.893 176.600 -0.110 0.000 0.991 46 E CA 1.079 57.435 56.400 -0.073 0.000 0.799 46 E CB -0.131 29.530 29.700 -0.065 0.000 0.748 46 E HN 0.438 nan 8.360 nan 0.000 0.449 47 L N 0.569 121.696 121.223 -0.161 0.000 2.093 47 L HA -0.162 4.204 4.340 0.044 0.000 0.208 47 L C 2.474 179.214 176.870 -0.217 0.000 1.085 47 L CA 0.605 55.316 54.840 -0.216 0.000 0.755 47 L CB -0.320 41.519 42.059 -0.368 0.000 0.904 47 L HN 0.051 nan 8.230 nan 0.000 0.435 48 V N -0.055 119.742 119.914 -0.195 0.000 2.407 48 V HA -0.294 3.852 4.120 0.044 0.000 0.248 48 V C 2.448 178.411 176.094 -0.219 0.000 1.055 48 V CA 2.006 64.183 62.300 -0.205 0.000 1.049 48 V CB -0.390 31.382 31.823 -0.086 0.000 0.662 48 V HN 0.491 nan 8.190 nan 0.000 0.455 49 E N 0.196 120.302 120.200 -0.157 0.000 2.106 49 E HA -0.166 4.211 4.350 0.044 0.000 0.192 49 E C 2.193 178.571 176.600 -0.370 0.000 0.984 49 E CA 1.176 57.434 56.400 -0.236 0.000 0.806 49 E CB -0.233 29.441 29.700 -0.043 0.000 0.750 49 E HN 0.568 nan 8.360 nan 0.000 0.458 50 A N 0.409 123.091 122.820 -0.229 0.000 1.969 50 A HA -0.080 4.266 4.320 0.044 0.000 0.218 50 A C 2.026 179.477 177.584 -0.222 0.000 1.169 50 A CA 0.924 52.849 52.037 -0.187 0.000 0.635 50 A CB -0.306 18.626 19.000 -0.114 0.000 0.810 50 A HN 0.315 nan 8.150 nan 0.000 0.445 51 L N -1.192 119.874 121.223 -0.262 0.000 2.477 51 L HA 0.111 4.477 4.340 0.044 0.000 0.220 51 L C 2.620 179.291 176.870 -0.332 0.000 1.106 51 L CA 0.391 55.078 54.840 -0.256 0.000 0.851 51 L CB -0.423 41.489 42.059 -0.245 0.000 0.994 51 L HN 0.449 nan 8.230 nan 0.000 0.462 52 G N 1.893 110.411 108.800 -0.470 0.000 2.574 52 G HA2 -0.260 3.727 3.960 0.044 0.000 0.220 52 G HA3 -0.260 3.727 3.960 0.044 0.000 0.220 52 G C -0.783 174.056 174.900 -0.103 0.000 1.173 52 G CA 1.013 45.881 45.100 -0.388 0.000 0.772 52 G HN 0.307 nan 8.290 nan 0.000 0.585 53 P HA 0.018 nan 4.420 nan 0.000 0.222 53 P C 1.511 178.808 177.300 -0.006 0.000 1.147 53 P CA 1.061 64.186 63.100 0.042 0.000 0.790 53 P CB 0.200 31.921 31.700 0.035 0.000 0.780 54 K N -0.789 119.574 120.400 -0.062 0.000 2.358 54 K HA 0.248 4.594 4.320 0.044 0.000 0.197 54 K C 1.079 177.644 176.600 -0.058 0.000 1.025 54 K CA -0.044 56.212 56.287 -0.052 0.000 1.104 54 K CB 0.234 32.708 32.500 -0.042 0.000 0.855 54 K HN 0.338 nan 8.250 nan 0.000 0.531 55 I N -3.425 117.092 120.570 -0.088 0.000 2.910 55 I HA 0.315 4.511 4.170 0.044 0.000 0.310 55 I C 0.562 176.667 176.117 -0.019 0.000 1.043 55 I CA -0.986 60.255 61.300 -0.098 0.000 1.053 55 I CB 2.018 39.878 38.000 -0.234 0.000 1.242 55 I HN -0.206 nan 8.210 nan 0.000 0.452 56 C N 2.443 121.737 119.300 -0.011 0.000 3.230 56 C HA 0.633 5.119 4.460 0.044 0.000 0.300 56 C C 0.094 175.134 174.990 0.084 0.000 1.292 56 C CA -0.227 58.813 59.018 0.035 0.000 1.707 56 C CB -0.538 27.177 27.740 -0.042 0.000 2.181 56 C HN 0.696 nan 8.230 nan 0.000 0.655 57 L N 0.288 121.535 121.223 0.040 0.000 2.556 57 L HA 0.767 5.134 4.340 0.044 0.000 0.257 57 L C -1.880 174.989 176.870 -0.002 0.000 0.955 57 L CA -0.558 54.335 54.840 0.089 0.000 0.850 57 L CB 1.884 43.975 42.059 0.053 0.000 1.398 57 L HN 0.074 nan 8.230 nan 0.000 0.412 58 L N 3.331 124.597 121.223 0.071 0.000 2.349 58 L HA 0.580 4.946 4.340 0.044 0.000 0.278 58 L C -0.886 175.997 176.870 0.021 0.000 0.996 58 L CA -0.220 54.598 54.840 -0.037 0.000 0.825 58 L CB 1.329 43.350 42.059 -0.063 0.000 1.243 58 L HN 0.679 nan 8.230 nan 0.000 0.412 59 K N 3.548 123.892 120.400 -0.093 0.000 2.262 59 K HA 0.550 4.897 4.320 0.044 0.000 0.282 59 K C -0.609 175.780 176.600 -0.353 0.000 1.066 59 K CA -0.235 55.860 56.287 -0.321 0.000 0.901 59 K CB 0.641 32.900 32.500 -0.401 0.000 1.089 59 K HN 0.818 nan 8.250 nan 0.000 0.476 60 T N 0.752 115.085 114.554 -0.368 0.000 2.942 60 T HA 0.362 4.738 4.350 0.044 0.000 0.289 60 T C -0.449 174.010 174.700 -0.402 0.000 1.044 60 T CA -0.770 61.179 62.100 -0.251 0.000 1.023 60 T CB 1.170 70.049 68.868 0.018 0.000 1.123 60 T HN 0.701 nan 8.240 nan 0.000 0.512 61 H N 0.734 119.741 119.070 -0.105 0.000 2.488 61 H HA 0.359 4.945 4.556 0.049 0.000 0.237 61 H C 1.222 176.475 175.328 -0.124 0.000 1.395 61 H CA -0.809 55.153 56.048 -0.143 0.000 1.491 61 H CB 0.873 30.553 29.762 -0.136 0.000 1.567 61 H HN 0.567 nan 8.280 nan 0.000 0.508 62 V N -1.236 118.659 119.914 -0.031 0.000 2.913 62 V HA -0.165 3.981 4.120 0.044 0.000 0.260 62 V C 1.499 177.452 176.094 -0.236 0.000 1.098 62 V CA 1.605 63.865 62.300 -0.066 0.000 1.121 62 V CB -0.177 31.613 31.823 -0.055 0.000 0.714 62 V HN 0.595 nan 8.190 nan 0.000 0.487 63 D N 1.629 121.774 120.400 -0.425 0.000 2.352 63 D HA -0.056 4.610 4.640 0.044 0.000 0.232 63 D C 1.477 177.723 176.300 -0.090 0.000 1.055 63 D CA 0.986 54.747 54.000 -0.399 0.000 0.891 63 D CB -0.539 39.952 40.800 -0.515 0.000 0.897 63 D HN 0.736 nan 8.370 nan 0.000 0.529 64 I N -3.448 117.097 120.570 -0.041 0.000 4.082 64 I HA 0.236 4.432 4.170 0.044 0.000 0.337 64 I C -0.468 175.673 176.117 0.039 0.000 1.352 64 I CA -0.552 60.742 61.300 -0.009 0.000 1.097 64 I CB 0.136 38.115 38.000 -0.035 0.000 1.048 64 I HN -0.269 nan 8.210 nan 0.000 0.393 65 L N 2.127 123.397 121.223 0.079 0.000 2.439 65 L HA 0.195 4.561 4.340 0.044 0.000 0.269 65 L C 1.795 178.734 176.870 0.115 0.000 1.179 65 L CA 0.775 55.678 54.840 0.106 0.000 0.828 65 L CB 0.911 43.071 42.059 0.168 0.000 1.106 65 L HN 0.318 nan 8.230 nan 0.000 0.467 66 T N -3.409 111.194 114.554 0.083 0.000 3.081 66 T HA 0.076 4.452 4.350 0.044 0.000 0.250 66 T C 0.244 174.990 174.700 0.078 0.000 1.100 66 T CA 0.472 62.614 62.100 0.072 0.000 1.038 66 T CB -0.322 68.572 68.868 0.043 0.000 0.962 66 T HN 0.636 nan 8.240 nan 0.000 0.516 67 D N 0.078 120.533 120.400 0.092 0.000 2.940 67 D HA 0.188 4.854 4.640 0.044 0.000 0.366 67 D C -0.462 175.881 176.300 0.072 0.000 1.446 67 D CA -0.993 53.046 54.000 0.065 0.000 0.780 67 D CB -1.215 39.594 40.800 0.016 0.000 1.206 67 D HN 0.336 nan 8.370 nan 0.000 0.454 68 F N 2.522 122.494 119.950 0.036 0.000 2.518 68 F HA 0.456 5.004 4.527 0.035 0.000 0.359 68 F C 0.145 175.950 175.800 0.009 0.000 1.118 68 F CA 0.284 58.311 58.000 0.044 0.000 1.287 68 F CB 0.818 39.919 39.000 0.169 0.000 1.132 68 F HN 0.163 nan 8.300 nan 0.000 0.587 69 S N 6.309 121.263 115.700 -1.242 0.000 2.552 69 S HA 0.303 4.799 4.470 0.044 0.000 0.272 69 S C 0.060 174.053 174.600 -1.013 0.000 1.150 69 S CA -1.046 56.635 58.200 -0.865 0.000 0.849 69 S CB 1.359 64.343 63.200 -0.361 0.000 1.113 69 S HN 0.658 nan 8.310 nan 0.000 0.458 70 M N 1.272 120.541 119.600 -0.551 0.000 2.132 70 M HA 0.012 4.518 4.480 0.044 0.000 0.263 70 M C 1.677 177.814 176.300 -0.272 0.000 1.065 70 M CA 1.655 56.755 55.300 -0.333 0.000 1.122 70 M CB -1.410 31.136 32.600 -0.089 0.000 1.365 70 M HN 0.791 nan 8.290 nan 0.000 0.411 71 E N -0.514 119.556 120.200 -0.215 0.000 2.112 71 E HA 0.008 4.385 4.350 0.044 0.000 0.190 71 E C 2.116 178.612 176.600 -0.173 0.000 0.979 71 E CA 1.280 57.586 56.400 -0.156 0.000 0.814 71 E CB -0.372 29.263 29.700 -0.109 0.000 0.762 71 E HN 0.555 nan 8.360 nan 0.000 0.460 72 G N 0.012 108.680 108.800 -0.220 0.000 2.539 72 G HA2 -0.091 3.895 3.960 0.044 0.000 0.215 72 G HA3 -0.091 3.895 3.960 0.044 0.000 0.215 72 G C 1.480 176.249 174.900 -0.218 0.000 1.141 72 G CA 0.939 45.924 45.100 -0.191 0.000 0.806 72 G HN 0.202 nan 8.290 nan 0.000 0.533 73 T N 0.095 114.446 114.554 -0.338 0.000 3.156 73 T HA 0.070 4.446 4.350 0.044 0.000 0.236 73 T C 2.471 176.983 174.700 -0.314 0.000 0.978 73 T CA 0.626 62.536 62.100 -0.317 0.000 1.240 73 T CB -0.215 68.408 68.868 -0.409 0.000 0.951 73 T HN -0.051 nan 8.240 nan 0.000 0.420 74 V N 2.303 121.956 119.914 -0.436 0.000 2.295 74 V HA -0.166 3.980 4.120 0.044 0.000 0.246 74 V C 2.568 178.523 176.094 -0.232 0.000 1.049 74 V CA 1.800 63.836 62.300 -0.441 0.000 1.024 74 V CB -0.583 30.907 31.823 -0.554 0.000 0.648 74 V HN 0.406 nan 8.190 nan 0.000 0.447 75 K N 0.264 120.557 120.400 -0.180 0.000 2.020 75 K HA -0.205 4.142 4.320 0.044 0.000 0.212 75 K C -0.082 176.470 176.600 -0.080 0.000 1.050 75 K CA 2.171 58.397 56.287 -0.102 0.000 0.929 75 K CB -1.122 31.323 32.500 -0.092 0.000 0.714 75 K HN 0.396 nan 8.250 nan 0.000 0.443 76 P HA -0.127 nan 4.420 nan 0.000 0.217 76 P C 1.310 178.596 177.300 -0.024 0.000 1.150 76 P CA 0.979 64.049 63.100 -0.050 0.000 0.832 76 P CB 0.082 31.748 31.700 -0.056 0.000 0.787 77 L N -0.705 120.489 121.223 -0.048 0.000 2.046 77 L HA -0.181 4.186 4.340 0.044 0.000 0.208 77 L C 2.274 179.157 176.870 0.021 0.000 1.077 77 L CA 1.551 56.394 54.840 0.005 0.000 0.747 77 L CB -0.471 41.557 42.059 -0.051 0.000 0.896 77 L HN -0.062 nan 8.230 nan 0.000 0.432 78 K N -0.180 120.213 120.400 -0.013 0.000 2.097 78 K HA -0.108 4.238 4.320 0.044 0.000 0.206 78 K C 2.071 178.640 176.600 -0.051 0.000 1.049 78 K CA 1.330 57.611 56.287 -0.010 0.000 0.933 78 K CB -0.422 32.090 32.500 0.020 0.000 0.717 78 K HN 0.292 nan 8.250 nan 0.000 0.442 79 A N 1.462 124.260 122.820 -0.036 0.000 1.902 79 A HA -0.128 4.219 4.320 0.044 0.000 0.217 79 A C 2.332 179.891 177.584 -0.042 0.000 1.181 79 A CA 1.252 53.263 52.037 -0.043 0.000 0.623 79 A CB -0.616 18.367 19.000 -0.027 0.000 0.818 79 A HN 0.182 nan 8.150 nan 0.000 0.443 80 L N 0.375 121.614 121.223 0.026 0.000 2.056 80 L HA -0.171 4.195 4.340 0.044 0.000 0.207 80 L C 3.030 179.856 176.870 -0.073 0.000 1.078 80 L CA 1.505 56.445 54.840 0.166 0.000 0.749 80 L CB -0.503 41.757 42.059 0.336 0.000 0.901 80 L HN 0.596 nan 8.230 nan 0.000 0.433 81 S N 0.089 115.529 115.700 -0.433 0.000 2.382 81 S HA -0.170 4.327 4.470 0.044 0.000 0.228 81 S C 2.113 176.359 174.600 -0.591 0.000 1.027 81 S CA 0.915 58.433 58.200 -1.137 0.000 0.991 81 S CB -0.467 62.317 63.200 -0.692 0.000 0.823 81 S HN 0.371 nan 8.310 nan 0.000 0.469 82 A N 2.133 124.775 122.820 -0.296 0.000 1.898 82 A HA 0.086 4.432 4.320 0.044 0.000 0.214 82 A C 2.215 179.686 177.584 -0.188 0.000 1.183 82 A CA 1.407 53.328 52.037 -0.192 0.000 0.622 82 A CB -0.609 18.316 19.000 -0.126 0.000 0.824 82 A HN 0.546 nan 8.150 nan 0.000 0.444 83 K N -1.512 118.760 120.400 -0.214 0.000 2.026 83 K HA -0.150 4.196 4.320 0.044 0.000 0.208 83 K C 1.277 177.617 176.600 -0.433 0.000 1.048 83 K CA 1.785 57.866 56.287 -0.343 0.000 0.929 83 K CB -0.257 31.968 32.500 -0.458 0.000 0.713 83 K HN 0.588 nan 8.250 nan 0.000 0.439 84 Y N 0.139 120.426 120.300 -0.020 0.000 2.457 84 Y HA 0.163 4.736 4.550 0.039 0.000 0.263 84 Y C -0.092 175.851 175.900 0.072 0.000 1.164 84 Y CA -0.106 58.044 58.100 0.083 0.000 1.274 84 Y CB 0.175 38.800 38.460 0.275 0.000 1.097 84 Y HN 0.201 nan 8.280 nan 0.000 0.523 85 N N 1.340 120.044 118.700 0.007 0.000 2.621 85 N HA -0.213 4.553 4.740 0.044 0.000 0.269 85 N C -1.387 174.178 175.510 0.092 0.000 1.154 85 N CA 0.229 53.268 53.050 -0.018 0.000 0.696 85 N CB -1.095 37.402 38.487 0.017 0.000 0.878 85 N HN 0.369 nan 8.380 nan 0.000 0.550 86 F N -0.455 119.524 119.950 0.049 0.000 2.645 86 F HA 0.707 5.257 4.527 0.038 0.000 0.310 86 F C -1.111 174.710 175.800 0.035 0.000 1.102 86 F CA -1.197 56.820 58.000 0.028 0.000 0.952 86 F CB 0.889 39.906 39.000 0.029 0.000 1.326 86 F HN -0.147 nan 8.300 nan 0.000 0.456 87 L N 2.142 123.522 121.223 0.261 0.000 2.400 87 L HA 0.620 4.986 4.340 0.044 0.000 0.264 87 L C -0.642 176.416 176.870 0.314 0.000 1.061 87 L CA -1.201 53.741 54.840 0.169 0.000 0.799 87 L CB 1.696 43.799 42.059 0.073 0.000 1.240 87 L HN 0.605 nan 8.230 nan 0.000 0.461 88 L N 1.473 122.847 121.223 0.252 0.000 2.329 88 L HA 0.439 4.805 4.340 0.044 0.000 0.279 88 L C -1.071 175.973 176.870 0.290 0.000 1.014 88 L CA -0.367 54.665 54.840 0.319 0.000 0.814 88 L CB 1.788 44.087 42.059 0.400 0.000 1.257 88 L HN 0.338 nan 8.230 nan 0.000 0.424 89 F N 3.163 123.159 119.950 0.076 0.000 2.577 89 F HA 0.407 4.942 4.527 0.012 0.000 0.344 89 F C -0.302 175.483 175.800 -0.026 0.000 1.145 89 F CA -1.404 56.589 58.000 -0.012 0.000 0.996 89 F CB 1.305 40.274 39.000 -0.051 0.000 1.248 89 F HN 0.419 nan 8.300 nan 0.000 0.447 90 E N 3.808 124.043 120.200 0.059 0.000 2.105 90 E HA 0.141 4.517 4.350 0.044 0.000 0.285 90 E C -0.674 175.755 176.600 -0.285 0.000 1.055 90 E CA 0.052 56.361 56.400 -0.151 0.000 0.843 90 E CB 0.549 30.202 29.700 -0.079 0.000 1.067 90 E HN 0.511 nan 8.360 nan 0.000 0.398 91 D N 3.709 123.718 120.400 -0.653 0.000 2.934 91 D HA 0.028 4.695 4.640 0.044 0.000 0.237 91 D C 0.830 177.027 176.300 -0.173 0.000 1.158 91 D CA -0.044 53.625 54.000 -0.551 0.000 0.971 91 D CB -0.021 40.247 40.800 -0.887 0.000 1.123 91 D HN 0.349 nan 8.370 nan 0.000 0.467 92 R N 1.495 121.878 120.500 -0.195 0.000 2.236 92 R HA 0.128 4.494 4.340 0.044 0.000 0.208 92 R C 0.255 176.333 176.300 -0.370 0.000 1.036 92 R CA 0.356 56.241 56.100 -0.359 0.000 1.001 92 R CB -0.178 29.690 30.300 -0.721 0.000 0.896 92 R HN 0.143 nan 8.270 nan 0.000 0.464 93 R N 0.436 120.816 120.500 -0.201 0.000 3.127 93 R HA -0.187 4.179 4.340 0.044 0.000 0.247 93 R C -1.031 175.262 176.300 -0.012 0.000 0.896 93 R CA 0.630 56.670 56.100 -0.101 0.000 0.624 93 R CB -2.502 27.786 30.300 -0.020 0.000 1.154 93 R HN 0.155 nan 8.270 nan 0.000 0.474 94 F N 0.506 120.476 119.950 0.033 0.000 2.607 94 F HA 0.084 4.626 4.527 0.026 0.000 0.374 94 F C 1.354 177.233 175.800 0.132 0.000 1.104 94 F CA 0.978 59.012 58.000 0.057 0.000 1.296 94 F CB 0.722 39.714 39.000 -0.013 0.000 1.085 94 F HN 0.393 nan 8.300 nan 0.000 0.584 95 A N 2.762 125.763 122.820 0.302 0.000 3.415 95 A HA 0.420 4.767 4.320 0.044 0.000 0.244 95 A C -0.955 176.719 177.584 0.150 0.000 0.988 95 A CA -0.356 51.813 52.037 0.220 0.000 0.991 95 A CB -0.071 19.023 19.000 0.156 0.000 1.240 95 A HN 0.636 nan 8.150 nan 0.000 0.541 96 D N -0.351 120.144 120.400 0.158 0.000 2.677 96 D HA 0.717 5.383 4.640 0.044 0.000 0.298 96 D C -0.934 175.417 176.300 0.086 0.000 1.250 96 D CA -0.044 54.023 54.000 0.111 0.000 0.888 96 D CB 2.031 42.904 40.800 0.120 0.000 1.397 96 D HN 0.408 nan 8.370 nan 0.000 0.461 97 I N -2.226 118.380 120.570 0.060 0.000 3.467 97 I HA 0.927 5.123 4.170 0.044 0.000 0.314 97 I C 0.920 177.055 176.117 0.030 0.000 1.177 97 I CA -0.244 61.078 61.300 0.037 0.000 0.943 97 I CB 0.845 38.863 38.000 0.030 0.000 1.338 97 I HN 0.631 nan 8.210 nan 0.000 0.482 98 G N 1.304 110.115 108.800 0.017 0.000 2.601 98 G HA2 -0.334 3.652 3.960 0.044 0.000 0.252 98 G HA3 -0.334 3.652 3.960 0.044 0.000 0.252 98 G C 0.352 175.261 174.900 0.016 0.000 1.294 98 G CA 0.780 45.889 45.100 0.015 0.000 0.912 98 G HN 1.145 nan 8.290 nan 0.000 0.574 99 N N -0.508 118.203 118.700 0.018 0.000 2.223 99 N HA -0.057 4.709 4.740 0.044 0.000 0.185 99 N C 2.454 177.985 175.510 0.034 0.000 1.016 99 N CA 2.487 55.549 53.050 0.020 0.000 0.863 99 N CB -0.309 38.189 38.487 0.018 0.000 0.983 99 N HN 0.613 nan 8.380 nan 0.000 0.429 100 T N -0.688 113.892 114.554 0.043 0.000 2.652 100 T HA -0.151 4.225 4.350 0.044 0.000 0.267 100 T C 1.883 176.633 174.700 0.085 0.000 1.039 100 T CA 1.426 63.564 62.100 0.063 0.000 1.153 100 T CB -0.710 68.197 68.868 0.065 0.000 0.863 100 T HN 0.085 nan 8.240 nan 0.000 0.428 101 V N 1.133 121.092 119.914 0.075 0.000 2.515 101 V HA -0.142 4.004 4.120 0.044 0.000 0.250 101 V C 2.338 178.439 176.094 0.012 0.000 1.058 101 V CA 1.678 64.022 62.300 0.073 0.000 1.064 101 V CB -0.413 31.432 31.823 0.037 0.000 0.675 101 V HN 0.457 nan 8.190 nan 0.000 0.461 102 K N -0.393 120.017 120.400 0.017 0.000 2.026 102 K HA -0.127 4.219 4.320 0.044 0.000 0.208 102 K C 2.009 178.644 176.600 0.058 0.000 1.048 102 K CA 1.716 58.019 56.287 0.027 0.000 0.929 102 K CB -0.277 32.231 32.500 0.014 0.000 0.713 102 K HN 0.413 nan 8.250 nan 0.000 0.439 103 L N 0.913 122.174 121.223 0.063 0.000 2.156 103 L HA -0.161 4.205 4.340 0.044 0.000 0.208 103 L C 2.318 179.268 176.870 0.133 0.000 1.095 103 L CA 1.035 55.919 54.840 0.074 0.000 0.770 103 L CB -0.322 41.775 42.059 0.062 0.000 0.914 103 L HN 0.233 nan 8.230 nan 0.000 0.439 104 Q N -1.232 118.682 119.800 0.190 0.000 2.291 104 Q HA -0.217 4.150 4.340 0.044 0.000 0.205 104 Q C 1.817 178.099 176.000 0.470 0.000 0.970 104 Q CA 1.372 57.370 55.803 0.325 0.000 0.876 104 Q CB -0.003 28.981 28.738 0.410 0.000 0.935 104 Q HN 0.475 nan 8.270 nan 0.000 0.455 105 Y N -0.012 120.346 120.300 0.095 0.000 2.343 105 Y HA -0.017 4.513 4.550 -0.034 0.000 0.294 105 Y C 2.307 178.220 175.900 0.022 0.000 1.122 105 Y CA 1.120 59.212 58.100 -0.013 0.000 1.173 105 Y CB -0.143 38.044 38.460 -0.456 0.000 1.077 105 Y HN 0.067 nan 8.280 nan 0.000 0.542 106 S N -0.208 115.436 115.700 -0.093 0.000 2.486 106 S HA 0.506 5.002 4.470 0.044 0.000 0.220 106 S C 1.040 175.613 174.600 -0.045 0.000 1.011 106 S CA 0.230 58.313 58.200 -0.195 0.000 0.921 106 S CB -0.084 63.021 63.200 -0.158 0.000 0.785 106 S HN 0.441 nan 8.310 nan 0.000 0.517 107 A N 0.843 123.686 122.820 0.039 0.000 3.659 107 A HA 0.853 5.199 4.320 0.044 0.000 0.176 107 A C 1.095 178.740 177.584 0.102 0.000 0.815 107 A CA -0.064 52.012 52.037 0.065 0.000 1.012 107 A CB -0.511 18.515 19.000 0.043 0.000 1.677 107 A HN 1.618 nan 8.150 nan 0.000 0.746 108 G N -1.857 106.987 108.800 0.075 0.000 2.569 108 G HA2 -0.087 3.899 3.960 0.044 0.000 0.259 108 G HA3 -0.087 3.899 3.960 0.044 0.000 0.259 108 G C 0.839 175.758 174.900 0.032 0.000 1.263 108 G CA 0.720 45.853 45.100 0.055 0.000 0.928 108 G HN 1.434 nan 8.290 nan 0.000 0.572 109 V N -0.284 119.591 119.914 -0.065 0.000 2.446 109 V HA 0.015 4.161 4.120 0.044 0.000 0.244 109 V C 2.319 178.400 176.094 -0.021 0.000 1.039 109 V CA 2.603 64.833 62.300 -0.117 0.000 1.045 109 V CB -0.767 30.852 31.823 -0.341 0.000 0.681 109 V HN 0.577 nan 8.190 nan 0.000 0.459 110 Y N 0.042 120.392 120.300 0.084 0.000 2.373 110 Y HA 0.046 4.621 4.550 0.042 0.000 0.293 110 Y C 1.474 177.606 175.900 0.387 0.000 1.129 110 Y CA 0.083 58.224 58.100 0.069 0.000 1.226 110 Y CB -0.166 38.249 38.460 -0.075 0.000 1.000 110 Y HN 0.122 nan 8.280 nan 0.000 0.549 111 R N 0.313 121.042 120.500 0.383 0.000 3.301 111 R HA -0.262 4.104 4.340 0.044 0.000 0.249 111 R C 0.790 177.225 176.300 0.226 0.000 0.964 111 R CA 0.513 56.781 56.100 0.280 0.000 0.653 111 R CB -2.344 28.130 30.300 0.289 0.000 1.043 111 R HN 0.510 nan 8.270 nan 0.000 0.454 112 I N 0.013 120.653 120.570 0.116 0.000 2.113 112 I HA -0.379 3.818 4.170 0.044 0.000 0.242 112 I C 2.611 178.305 176.117 -0.706 0.000 1.064 112 I CA 2.057 63.134 61.300 -0.372 0.000 1.320 112 I CB -0.382 37.622 38.000 0.007 0.000 1.028 112 I HN 0.545 nan 8.210 nan 0.000 0.406 113 A N 0.066 122.510 122.820 -0.627 0.000 2.070 113 A HA -0.204 4.142 4.320 0.044 0.000 0.220 113 A C 2.128 179.486 177.584 -0.377 0.000 1.159 113 A CA 1.525 53.105 52.037 -0.762 0.000 0.656 113 A CB -0.595 17.640 19.000 -1.275 0.000 0.800 113 A HN 0.528 nan 8.150 nan 0.000 0.453 114 E N -1.091 118.971 120.200 -0.229 0.000 2.274 114 E HA -0.116 4.261 4.350 0.044 0.000 0.194 114 E C 1.562 178.232 176.600 0.116 0.000 0.996 114 E CA 1.119 57.515 56.400 -0.006 0.000 0.840 114 E CB -0.100 29.685 29.700 0.142 0.000 0.772 114 E HN 1.080 nan 8.360 nan 0.000 0.491 115 W N -0.912 120.418 121.300 0.050 0.000 2.977 115 W HA 0.482 5.233 4.660 0.152 0.000 0.236 115 W C 0.218 176.790 176.519 0.089 0.000 1.053 115 W CA -0.242 57.144 57.345 0.068 0.000 1.375 115 W CB -0.006 29.509 29.460 0.091 0.000 0.814 115 W HN -0.195 nan 8.180 nan 0.000 0.713 116 A N 3.216 125.705 122.820 -0.552 0.000 2.350 116 A HA 0.179 4.526 4.320 0.044 0.000 0.293 116 A C 1.066 178.611 177.584 -0.065 0.000 1.231 116 A CA 0.154 51.984 52.037 -0.346 0.000 0.883 116 A CB 0.133 18.704 19.000 -0.715 0.000 1.133 116 A HN 0.201 nan 8.150 nan 0.000 0.533 117 D N 1.884 122.312 120.400 0.048 0.000 2.144 117 D HA -0.075 4.591 4.640 0.044 0.000 0.199 117 D C 0.398 176.712 176.300 0.024 0.000 0.984 117 D CA 1.586 55.612 54.000 0.043 0.000 0.834 117 D CB 0.159 40.985 40.800 0.043 0.000 0.955 117 D HN 0.596 nan 8.370 nan 0.000 0.465 118 I N -0.832 119.758 120.570 0.033 0.000 2.730 118 I HA 0.214 4.410 4.170 0.044 0.000 0.298 118 I C 0.002 176.183 176.117 0.106 0.000 1.089 118 I CA -0.387 60.889 61.300 -0.040 0.000 1.041 118 I CB 2.768 40.643 38.000 -0.208 0.000 1.235 118 I HN -0.247 nan 8.210 nan 0.000 0.423 119 T N 2.737 117.294 114.554 0.006 0.000 2.681 119 T HA 0.575 4.951 4.350 0.044 0.000 0.296 119 T C -1.857 172.864 174.700 0.035 0.000 1.157 119 T CA -0.625 61.581 62.100 0.177 0.000 1.025 119 T CB 1.573 70.545 68.868 0.173 0.000 1.441 119 T HN 0.796 nan 8.240 nan 0.000 0.504 120 N N 0.220 119.013 118.700 0.156 0.000 2.455 120 N HA 0.817 5.583 4.740 0.044 0.000 0.278 120 N C -1.561 173.984 175.510 0.058 0.000 1.291 120 N CA -0.787 52.280 53.050 0.028 0.000 0.780 120 N CB 1.642 40.176 38.487 0.079 0.000 1.520 120 N HN 0.885 nan 8.380 nan 0.000 0.486 121 A N -0.542 122.252 122.820 -0.044 0.000 2.594 121 A HA 0.526 4.872 4.320 0.044 0.000 0.295 121 A C -1.472 176.070 177.584 -0.071 0.000 1.071 121 A CA -0.729 51.311 52.037 0.005 0.000 0.685 121 A CB 0.975 19.994 19.000 0.032 0.000 1.285 121 A HN 0.728 nan 8.150 nan 0.000 0.405 122 H N 0.371 119.499 119.070 0.096 0.000 2.511 122 H HA 0.331 4.916 4.556 0.048 0.000 0.346 122 H C 1.461 176.840 175.328 0.085 0.000 1.128 122 H CA 0.917 57.036 56.048 0.119 0.000 1.342 122 H CB 1.764 31.610 29.762 0.140 0.000 1.470 122 H HN 0.864 nan 8.280 nan 0.000 0.546 123 G N 1.794 110.711 108.800 0.194 0.000 2.572 123 G HA2 -0.142 3.844 3.960 0.044 0.000 0.216 123 G HA3 -0.142 3.844 3.960 0.044 0.000 0.216 123 G C 1.616 176.478 174.900 -0.064 0.000 1.133 123 G CA 0.343 45.431 45.100 -0.020 0.000 0.791 123 G HN 0.487 nan 8.290 nan 0.000 0.538 124 V N 1.733 121.711 119.914 0.106 0.000 2.370 124 V HA -0.225 3.921 4.120 0.044 0.000 0.252 124 V C 2.992 179.123 176.094 0.063 0.000 1.068 124 V CA 2.357 64.736 62.300 0.131 0.000 1.061 124 V CB -0.167 31.833 31.823 0.295 0.000 0.656 124 V HN 0.373 nan 8.190 nan 0.000 0.455 125 V N -1.156 118.801 119.914 0.071 0.000 3.380 125 V HA 0.509 4.655 4.120 0.044 0.000 0.268 125 V C 1.056 177.163 176.094 0.023 0.000 1.168 125 V CA 0.668 62.999 62.300 0.051 0.000 1.156 125 V CB -1.426 30.437 31.823 0.067 0.000 0.785 125 V HN 1.249 nan 8.190 nan 0.000 0.487 126 G N 0.571 109.370 108.800 -0.001 0.000 2.663 126 G HA2 -0.097 3.889 3.960 0.044 0.000 0.686 126 G HA3 -0.097 3.889 3.960 0.044 0.000 0.686 126 G C -1.364 173.532 174.900 -0.007 0.000 1.288 126 G CA -0.206 44.886 45.100 -0.014 0.000 0.836 126 G HN 0.281 nan 8.290 nan 0.000 0.584 127 P HA -0.078 nan 4.420 nan 0.000 0.221 127 P C 1.863 179.169 177.300 0.010 0.000 1.145 127 P CA 1.901 65.003 63.100 0.002 0.000 0.795 127 P CB -0.308 31.396 31.700 0.006 0.000 0.775 128 G N 0.527 109.331 108.800 0.007 0.000 2.470 128 G HA2 -0.239 3.747 3.960 0.044 0.000 0.220 128 G HA3 -0.239 3.747 3.960 0.044 0.000 0.220 128 G C 1.523 176.425 174.900 0.003 0.000 1.121 128 G CA 0.162 45.266 45.100 0.006 0.000 0.766 128 G HN 0.330 nan 8.290 nan 0.000 0.553 129 I N 0.218 120.792 120.570 0.007 0.000 2.394 129 I HA -0.114 4.082 4.170 0.044 0.000 0.251 129 I C 2.551 178.670 176.117 0.003 0.000 1.136 129 I CA 0.599 61.898 61.300 -0.002 0.000 1.425 129 I CB 0.150 38.158 38.000 0.015 0.000 1.079 129 I HN 0.071 nan 8.210 nan 0.000 0.425 130 V N 0.849 120.783 119.914 0.033 0.000 2.270 130 V HA -0.251 3.895 4.120 0.044 0.000 0.245 130 V C 2.650 178.790 176.094 0.077 0.000 1.043 130 V CA 2.079 64.444 62.300 0.108 0.000 1.014 130 V CB -0.952 30.934 31.823 0.105 0.000 0.645 130 V HN 0.637 nan 8.190 nan 0.000 0.447 131 S N 0.944 116.653 115.700 0.015 0.000 2.382 131 S HA -0.100 4.396 4.470 0.044 0.000 0.228 131 S C 2.088 176.643 174.600 -0.075 0.000 1.027 131 S CA 1.377 59.552 58.200 -0.040 0.000 0.991 131 S CB -1.016 62.171 63.200 -0.021 0.000 0.823 131 S HN 0.554 nan 8.310 nan 0.000 0.469 132 G N 2.184 110.956 108.800 -0.046 0.000 2.433 132 G HA2 -0.037 3.949 3.960 0.044 0.000 0.216 132 G HA3 -0.037 3.949 3.960 0.044 0.000 0.216 132 G C 1.461 176.322 174.900 -0.065 0.000 1.186 132 G CA 0.900 45.970 45.100 -0.050 0.000 0.779 132 G HN 0.492 nan 8.290 nan 0.000 0.543 133 L N 0.183 121.361 121.223 -0.075 0.000 2.083 133 L HA -0.040 4.326 4.340 0.044 0.000 0.209 133 L C 2.820 179.643 176.870 -0.078 0.000 1.083 133 L CA 1.411 56.213 54.840 -0.063 0.000 0.752 133 L CB -0.328 41.604 42.059 -0.212 0.000 0.899 133 L HN 0.242 nan 8.230 nan 0.000 0.433 134 K N 0.255 120.389 120.400 -0.444 0.000 2.026 134 K HA -0.274 4.072 4.320 0.044 0.000 0.208 134 K C 2.201 178.558 176.600 -0.406 0.000 1.048 134 K CA 1.726 57.434 56.287 -0.964 0.000 0.929 134 K CB -0.056 31.818 32.500 -1.043 0.000 0.713 134 K HN 0.264 nan 8.250 nan 0.000 0.439 135 Q N -0.116 119.545 119.800 -0.232 0.000 2.084 135 Q HA -0.151 4.215 4.340 0.044 0.000 0.202 135 Q C 1.861 177.806 176.000 -0.092 0.000 0.978 135 Q CA 1.481 57.202 55.803 -0.135 0.000 0.844 135 Q CB -0.165 28.518 28.738 -0.091 0.000 0.898 135 Q HN 0.424 nan 8.270 nan 0.000 0.426 136 A N 0.768 123.557 122.820 -0.051 0.000 1.902 136 A HA -0.138 4.209 4.320 0.044 0.000 0.217 136 A C 2.275 179.802 177.584 -0.096 0.000 1.181 136 A CA 1.691 53.709 52.037 -0.032 0.000 0.623 136 A CB -0.972 18.065 19.000 0.061 0.000 0.818 136 A HN 0.569 nan 8.150 nan 0.000 0.443 137 A N -0.069 122.715 122.820 -0.060 0.000 1.877 137 A HA -0.187 4.159 4.320 0.044 0.000 0.216 137 A C 1.886 179.412 177.584 -0.097 0.000 1.186 137 A CA 1.671 53.646 52.037 -0.103 0.000 0.620 137 A CB -0.615 18.414 19.000 0.049 0.000 0.822 137 A HN 0.629 nan 8.150 nan 0.000 0.443 138 E N -0.197 119.944 120.200 -0.097 0.000 2.160 138 E HA -0.217 4.159 4.350 0.044 0.000 0.195 138 E C 1.878 178.441 176.600 -0.063 0.000 0.991 138 E CA 1.402 57.755 56.400 -0.077 0.000 0.810 138 E CB -0.189 29.458 29.700 -0.088 0.000 0.742 138 E HN 0.753 nan 8.360 nan 0.000 0.466 139 E N 0.043 120.202 120.200 -0.068 0.000 2.208 139 E HA -0.116 4.261 4.350 0.044 0.000 0.193 139 E C 1.835 178.404 176.600 -0.052 0.000 0.988 139 E CA 1.303 57.671 56.400 -0.054 0.000 0.828 139 E CB 0.317 29.987 29.700 -0.051 0.000 0.763 139 E HN 0.258 nan 8.360 nan 0.000 0.478 140 V N -3.491 116.380 119.914 -0.071 0.000 3.432 140 V HA 0.285 4.431 4.120 0.044 0.000 0.298 140 V C 0.338 176.402 176.094 -0.050 0.000 1.464 140 V CA -0.124 62.140 62.300 -0.061 0.000 1.046 140 V CB 1.101 32.875 31.823 -0.082 0.000 0.887 140 V HN -0.005 nan 8.190 nan 0.000 0.441 141 T N -0.354 114.170 114.554 -0.051 0.000 2.885 141 T HA 0.443 4.819 4.350 0.044 0.000 0.322 141 T C -0.362 174.327 174.700 -0.019 0.000 1.387 141 T CA -0.444 61.639 62.100 -0.029 0.000 1.041 141 T CB 2.136 70.984 68.868 -0.033 0.000 1.287 141 T HN 0.037 nan 8.240 nan 0.000 0.491 142 K N 1.235 121.632 120.400 -0.005 0.000 2.355 142 K HA 0.254 4.600 4.320 0.044 0.000 0.198 142 K C 0.185 176.791 176.600 0.010 0.000 1.039 142 K CA 0.038 56.325 56.287 -0.000 0.000 1.075 142 K CB 0.511 33.011 32.500 0.001 0.000 0.870 142 K HN 0.538 nan 8.250 nan 0.000 0.540 143 E N 1.804 122.012 120.200 0.014 0.000 2.366 143 E HA 0.178 4.554 4.350 0.044 0.000 0.266 143 E C -2.373 174.248 176.600 0.036 0.000 1.051 143 E CA -2.426 53.988 56.400 0.023 0.000 0.884 143 E CB 0.053 29.768 29.700 0.026 0.000 1.006 143 E HN -0.077 nan 8.360 nan 0.000 0.417 144 P HA 0.041 nan 4.420 nan 0.000 0.265 144 P C -0.304 177.045 177.300 0.082 0.000 1.193 144 P CA 0.416 63.553 63.100 0.063 0.000 0.765 144 P CB 0.576 32.305 31.700 0.048 0.000 0.823 145 R N 1.644 122.233 120.500 0.147 0.000 2.795 145 R HA 0.828 5.194 4.340 0.044 0.000 0.275 145 R C -0.063 176.365 176.300 0.213 0.000 0.981 145 R CA -0.768 55.458 56.100 0.208 0.000 0.917 145 R CB 2.477 32.977 30.300 0.333 0.000 1.202 145 R HN 0.660 nan 8.270 nan 0.000 0.469 146 G N 0.621 109.403 108.800 -0.031 0.000 2.660 146 G HA2 0.592 4.578 3.960 0.044 0.000 0.294 146 G HA3 0.592 4.578 3.960 0.044 0.000 0.294 146 G C -1.994 172.506 174.900 -0.666 0.000 1.369 146 G CA -0.405 44.456 45.100 -0.397 0.000 0.912 146 G HN 0.319 nan 8.290 nan 0.000 0.479 147 L N 0.157 120.815 121.223 -0.940 0.000 2.386 147 L HA 0.771 5.137 4.340 0.044 0.000 0.271 147 L C -1.082 175.456 176.870 -0.553 0.000 0.993 147 L CA -0.773 53.617 54.840 -0.750 0.000 0.819 147 L CB 1.886 43.386 42.059 -0.931 0.000 1.294 147 L HN 0.445 nan 8.230 nan 0.000 0.414 148 L N 5.174 126.122 121.223 -0.458 0.000 2.322 148 L HA 0.539 4.905 4.340 0.044 0.000 0.281 148 L C -0.345 176.321 176.870 -0.341 0.000 1.014 148 L CA -0.616 53.957 54.840 -0.445 0.000 0.815 148 L CB 1.721 43.504 42.059 -0.459 0.000 1.247 148 L HN 0.542 nan 8.230 nan 0.000 0.421 149 M N 3.958 123.319 119.600 -0.399 0.000 2.342 149 M HA 0.419 4.926 4.480 0.044 0.000 0.332 149 M C -0.407 175.907 176.300 0.024 0.000 1.166 149 M CA -0.437 54.750 55.300 -0.188 0.000 1.086 149 M CB 1.463 33.944 32.600 -0.199 0.000 1.541 149 M HN 0.408 nan 8.290 nan 0.000 0.462 150 L N 1.826 123.066 121.223 0.028 0.000 2.335 150 L HA 0.399 4.765 4.340 0.044 0.000 0.268 150 L C 0.969 177.944 176.870 0.176 0.000 1.037 150 L CA -0.381 54.495 54.840 0.059 0.000 0.895 150 L CB 0.585 42.574 42.059 -0.118 0.000 1.266 150 L HN 0.903 nan 8.230 nan 0.000 0.439 151 A N 2.313 125.225 122.820 0.153 0.000 2.030 151 A HA 0.073 4.419 4.320 0.044 0.000 0.215 151 A C 0.776 178.448 177.584 0.147 0.000 1.164 151 A CA 0.679 52.781 52.037 0.109 0.000 0.697 151 A CB 0.217 19.116 19.000 -0.169 0.000 0.827 151 A HN 0.645 nan 8.150 nan 0.000 0.457 152 E N -0.085 120.150 120.200 0.059 0.000 2.263 152 E HA 0.555 4.932 4.350 0.044 0.000 0.268 152 E C -1.598 175.016 176.600 0.024 0.000 0.884 152 E CA -0.481 55.936 56.400 0.029 0.000 0.766 152 E CB 1.231 30.919 29.700 -0.021 0.000 1.196 152 E HN 0.315 nan 8.360 nan 0.000 0.416 153 L N 2.773 123.998 121.223 0.003 0.000 2.343 153 L HA 0.319 4.685 4.340 0.044 0.000 0.275 153 L C 1.297 178.168 176.870 0.001 0.000 1.056 153 L CA -0.353 54.495 54.840 0.014 0.000 0.804 153 L CB 1.658 43.722 42.059 0.007 0.000 1.203 153 L HN 0.647 nan 8.230 nan 0.000 0.440 154 S N -0.919 114.791 115.700 0.017 0.000 2.524 154 S HA 0.008 4.505 4.470 0.044 0.000 0.216 154 S C 0.760 175.368 174.600 0.013 0.000 0.987 154 S CA -0.652 57.558 58.200 0.017 0.000 0.909 154 S CB -0.437 62.783 63.200 0.032 0.000 0.781 154 S HN 0.730 nan 8.310 nan 0.000 0.521 155 C N 2.805 122.111 119.300 0.010 0.000 2.676 155 C HA 0.470 4.956 4.460 0.044 0.000 0.416 155 C C 0.538 175.522 174.990 -0.010 0.000 1.299 155 C CA -1.598 57.422 59.018 0.003 0.000 2.048 155 C CB -0.658 27.082 27.740 0.001 0.000 2.713 155 C HN 0.408 nan 8.230 nan 0.000 0.624 156 K N 2.144 122.539 120.400 -0.009 0.000 2.484 156 K HA 0.378 4.724 4.320 0.044 0.000 0.280 156 K C 1.335 177.921 176.600 -0.024 0.000 1.013 156 K CA 1.123 57.402 56.287 -0.014 0.000 1.029 156 K CB 0.028 32.522 32.500 -0.011 0.000 0.902 156 K HN 1.373 nan 8.250 nan 0.000 0.481 157 G N 1.827 110.610 108.800 -0.028 0.000 2.162 157 G HA2 -0.331 3.655 3.960 0.044 0.000 0.260 157 G HA3 -0.331 3.655 3.960 0.044 0.000 0.260 157 G C 0.195 175.063 174.900 -0.053 0.000 0.976 157 G CA 0.429 45.508 45.100 -0.036 0.000 0.655 157 G HN 0.734 nan 8.290 nan 0.000 0.533 158 S N -0.569 115.095 115.700 -0.060 0.000 2.566 158 S HA 0.465 4.961 4.470 0.044 0.000 0.280 158 S C 1.196 175.722 174.600 -0.124 0.000 1.343 158 S CA 0.110 58.253 58.200 -0.095 0.000 1.036 158 S CB 1.108 64.254 63.200 -0.090 0.000 0.866 158 S HN 0.626 nan 8.310 nan 0.000 0.526 159 L N 0.747 121.857 121.223 -0.189 0.000 2.685 159 L HA 0.288 4.654 4.340 0.044 0.000 0.233 159 L C 1.248 177.915 176.870 -0.340 0.000 1.173 159 L CA -0.220 54.497 54.840 -0.206 0.000 0.961 159 L CB -0.698 41.257 42.059 -0.175 0.000 1.217 159 L HN 0.861 nan 8.230 nan 0.000 0.478 160 A N 1.343 123.930 122.820 -0.388 0.000 2.981 160 A HA 0.305 4.651 4.320 0.044 0.000 0.280 160 A C 1.061 178.583 177.584 -0.103 0.000 1.743 160 A CA -0.188 51.590 52.037 -0.433 0.000 1.430 160 A CB -0.916 17.918 19.000 -0.276 0.000 1.085 160 A HN 0.414 nan 8.150 nan 0.000 0.597 161 T N -1.608 112.933 114.554 -0.021 0.000 2.754 161 T HA 0.416 4.792 4.350 0.044 0.000 0.286 161 T C 1.605 176.351 174.700 0.076 0.000 0.997 161 T CA 0.039 62.158 62.100 0.032 0.000 0.982 161 T CB 0.966 69.858 68.868 0.041 0.000 1.027 161 T HN 0.561 nan 8.240 nan 0.000 0.529 162 G N -0.642 108.184 108.800 0.043 0.000 2.440 162 G HA2 -0.227 3.759 3.960 0.044 0.000 0.218 162 G HA3 -0.227 3.759 3.960 0.044 0.000 0.218 162 G C 1.310 176.238 174.900 0.046 0.000 1.154 162 G CA 1.002 46.122 45.100 0.033 0.000 0.767 162 G HN 0.941 nan 8.290 nan 0.000 0.552 163 E N -0.848 119.386 120.200 0.057 0.000 2.072 163 E HA -0.182 4.194 4.350 0.044 0.000 0.191 163 E C 2.059 178.702 176.600 0.070 0.000 0.985 163 E CA 0.755 57.185 56.400 0.051 0.000 0.801 163 E CB -0.294 29.436 29.700 0.049 0.000 0.750 163 E HN 0.534 nan 8.360 nan 0.000 0.452 164 Y N 1.290 121.583 120.300 -0.013 0.000 2.181 164 Y HA -0.184 4.391 4.550 0.042 0.000 0.288 164 Y C 2.332 178.220 175.900 -0.019 0.000 1.146 164 Y CA 2.203 60.298 58.100 -0.009 0.000 1.164 164 Y CB -0.531 37.926 38.460 -0.004 0.000 0.982 164 Y HN 0.002 nan 8.280 nan 0.000 0.515 165 T N 0.635 115.310 114.554 0.202 0.000 2.746 165 T HA -0.230 4.146 4.350 0.044 0.000 0.267 165 T C 1.874 176.536 174.700 -0.063 0.000 1.039 165 T CA 1.850 63.989 62.100 0.065 0.000 1.142 165 T CB -0.301 68.580 68.868 0.022 0.000 0.866 165 T HN 0.307 nan 8.240 nan 0.000 0.444 166 K N 0.670 121.044 120.400 -0.044 0.000 2.057 166 K HA -0.077 4.269 4.320 0.044 0.000 0.207 166 K C 2.522 179.077 176.600 -0.075 0.000 1.049 166 K CA 1.443 57.697 56.287 -0.055 0.000 0.931 166 K CB -0.546 31.939 32.500 -0.025 0.000 0.714 166 K HN 0.357 nan 8.250 nan 0.000 0.440 167 G N -0.256 108.480 108.800 -0.106 0.000 2.422 167 G HA2 -0.198 3.788 3.960 0.044 0.000 0.218 167 G HA3 -0.198 3.788 3.960 0.044 0.000 0.218 167 G C 1.354 176.154 174.900 -0.166 0.000 1.146 167 G CA 1.262 46.279 45.100 -0.138 0.000 0.769 167 G HN 0.344 nan 8.290 nan 0.000 0.547 168 T N 0.715 115.139 114.554 -0.217 0.000 2.857 168 T HA -0.049 4.328 4.350 0.044 0.000 0.266 168 T C 2.545 177.216 174.700 -0.047 0.000 1.048 168 T CA 0.958 62.966 62.100 -0.153 0.000 1.139 168 T CB -0.113 68.677 68.868 -0.129 0.000 0.874 168 T HN 0.063 nan 8.240 nan 0.000 0.455 169 V N 2.113 121.982 119.914 -0.074 0.000 2.343 169 V HA -0.167 3.979 4.120 0.044 0.000 0.247 169 V C 2.336 178.409 176.094 -0.036 0.000 1.051 169 V CA 1.684 63.943 62.300 -0.068 0.000 1.036 169 V CB -0.549 31.184 31.823 -0.149 0.000 0.654 169 V HN 0.392 nan 8.190 nan 0.000 0.451 170 D N -0.044 120.335 120.400 -0.034 0.000 2.144 170 D HA -0.117 4.549 4.640 0.044 0.000 0.199 170 D C 2.044 178.340 176.300 -0.006 0.000 0.984 170 D CA 1.257 55.251 54.000 -0.010 0.000 0.834 170 D CB -0.169 40.623 40.800 -0.013 0.000 0.955 170 D HN 0.400 nan 8.370 nan 0.000 0.465 171 I N 0.883 121.435 120.570 -0.030 0.000 2.252 171 I HA -0.242 3.955 4.170 0.044 0.000 0.245 171 I C 2.423 178.529 176.117 -0.020 0.000 1.102 171 I CA 0.916 62.202 61.300 -0.023 0.000 1.385 171 I CB -0.177 37.795 38.000 -0.047 0.000 1.064 171 I HN -0.071 nan 8.210 nan 0.000 0.414 172 A N 0.812 123.591 122.820 -0.068 0.000 1.940 172 A HA -0.233 4.113 4.320 0.044 0.000 0.219 172 A C 2.216 179.829 177.584 0.049 0.000 1.176 172 A CA 1.601 53.554 52.037 -0.140 0.000 0.631 172 A CB -0.491 18.226 19.000 -0.472 0.000 0.814 172 A HN 0.341 nan 8.150 nan 0.000 0.446 173 K N 0.634 121.064 120.400 0.050 0.000 2.442 173 K HA -0.087 4.259 4.320 0.044 0.000 0.198 173 K C 2.034 178.774 176.600 0.235 0.000 1.044 173 K CA 1.131 57.449 56.287 0.050 0.000 0.948 173 K CB -0.166 32.285 32.500 -0.082 0.000 0.762 173 K HN 0.697 nan 8.250 nan 0.000 0.472 174 S N 0.329 116.121 115.700 0.154 0.000 2.481 174 S HA -0.106 4.390 4.470 0.044 0.000 0.231 174 S C 0.479 175.179 174.600 0.167 0.000 0.996 174 S CA 0.650 58.935 58.200 0.143 0.000 0.942 174 S CB 0.189 63.441 63.200 0.087 0.000 0.768 174 S HN 0.131 nan 8.310 nan 0.000 0.520 175 D N 0.815 121.342 120.400 0.211 0.000 2.318 175 D HA 0.151 4.817 4.640 0.044 0.000 0.233 175 D C 0.361 176.815 176.300 0.257 0.000 1.348 175 D CA -0.311 53.814 54.000 0.209 0.000 0.983 175 D CB 1.234 42.153 40.800 0.198 0.000 1.416 175 D HN 0.401 nan 8.370 nan 0.000 0.558 176 K N 1.203 121.757 120.400 0.257 0.000 2.432 176 K HA -0.000 4.346 4.320 0.044 0.000 0.196 176 K C 0.304 177.022 176.600 0.197 0.000 1.038 176 K CA 0.550 56.986 56.287 0.248 0.000 0.986 176 K CB 0.538 33.092 32.500 0.090 0.000 0.782 176 K HN 0.012 nan 8.250 nan 0.000 0.485 177 D N 0.287 120.796 120.400 0.181 0.000 2.234 177 D HA -0.046 4.620 4.640 0.044 0.000 0.205 177 D C 1.175 177.637 176.300 0.269 0.000 0.962 177 D CA 0.777 54.890 54.000 0.188 0.000 0.855 177 D CB 0.053 40.936 40.800 0.139 0.000 0.951 177 D HN 0.317 nan 8.370 nan 0.000 0.500 178 F N 0.347 120.341 119.950 0.073 0.000 2.557 178 F HA 0.123 4.650 4.527 -0.001 0.000 0.278 178 F C 0.472 176.280 175.800 0.013 0.000 1.051 178 F CA -0.046 57.975 58.000 0.035 0.000 1.357 178 F CB 0.826 39.833 39.000 0.012 0.000 1.104 178 F HN -0.386 nan 8.300 nan 0.000 0.654 179 V N 4.468 124.362 119.914 -0.033 0.000 2.389 179 V HA 0.039 4.185 4.120 0.044 0.000 0.264 179 V C 1.069 177.142 176.094 -0.035 0.000 1.049 179 V CA 0.006 62.190 62.300 -0.192 0.000 0.932 179 V CB 0.592 32.342 31.823 -0.121 0.000 1.011 179 V HN 0.375 nan 8.190 nan 0.000 0.475 180 I N 2.009 122.486 120.570 -0.155 0.000 3.883 180 I HA 0.667 4.863 4.170 0.044 0.000 0.326 180 I C 0.812 176.946 176.117 0.029 0.000 1.283 180 I CA 0.531 61.833 61.300 0.003 0.000 1.161 180 I CB 0.191 38.093 38.000 -0.163 0.000 1.012 180 I HN 0.654 nan 8.210 nan 0.000 0.421 181 G N 0.933 109.554 108.800 -0.297 0.000 2.398 181 G HA2 0.311 4.297 3.960 0.044 0.000 0.251 181 G HA3 0.311 4.297 3.960 0.044 0.000 0.251 181 G C -1.672 172.659 174.900 -0.948 0.000 1.277 181 G CA -0.755 44.067 45.100 -0.463 0.000 0.927 181 G HN 0.103 nan 8.290 nan 0.000 0.477 182 F N -0.650 119.171 119.950 -0.214 0.000 2.626 182 F HA 0.695 5.255 4.527 0.055 0.000 0.311 182 F C -0.226 175.489 175.800 -0.142 0.000 1.088 182 F CA -1.061 56.810 58.000 -0.214 0.000 0.949 182 F CB 1.989 40.856 39.000 -0.222 0.000 1.322 182 F HN 0.208 nan 8.300 nan 0.000 0.461 183 I N 2.484 123.113 120.570 0.098 0.000 2.297 183 I HA 0.658 4.854 4.170 0.044 0.000 0.291 183 I C 0.018 176.183 176.117 0.080 0.000 1.033 183 I CA -0.159 61.179 61.300 0.063 0.000 1.253 183 I CB 0.091 38.130 38.000 0.064 0.000 1.396 183 I HN 0.707 nan 8.210 nan 0.000 0.476 184 A N 6.550 129.410 122.820 0.067 0.000 2.588 184 A HA 0.620 4.966 4.320 0.044 0.000 0.290 184 A C -0.053 177.551 177.584 0.034 0.000 1.136 184 A CA -0.380 51.675 52.037 0.031 0.000 0.681 184 A CB 1.684 20.675 19.000 -0.014 0.000 1.282 184 A HN 0.481 nan 8.150 nan 0.000 0.421 185 Q N -0.163 119.648 119.800 0.019 0.000 2.219 185 Q HA 0.159 4.525 4.340 0.044 0.000 0.209 185 Q C 0.067 176.086 176.000 0.030 0.000 0.854 185 Q CA 0.413 56.234 55.803 0.030 0.000 0.960 185 Q CB 0.461 29.215 28.738 0.027 0.000 1.116 185 Q HN 0.710 nan 8.270 nan 0.000 0.500 186 R N -1.465 119.048 120.500 0.022 0.000 2.733 186 R HA 0.398 4.764 4.340 0.044 0.000 0.272 186 R C -1.460 174.862 176.300 0.037 0.000 1.029 186 R CA -0.816 55.301 56.100 0.028 0.000 0.888 186 R CB 0.437 30.743 30.300 0.009 0.000 1.251 186 R HN -0.187 nan 8.270 nan 0.000 0.464 187 D N 0.372 120.807 120.400 0.058 0.000 2.443 187 D HA 0.070 4.736 4.640 0.044 0.000 0.239 187 D C 0.383 176.721 176.300 0.063 0.000 1.136 187 D CA -0.012 54.044 54.000 0.094 0.000 0.879 187 D CB 0.733 41.590 40.800 0.096 0.000 1.195 187 D HN 0.440 nan 8.370 nan 0.000 0.443 188 M N 2.654 122.323 119.600 0.116 0.000 2.484 188 M HA 0.253 4.759 4.480 0.044 0.000 0.307 188 M C 1.031 177.475 176.300 0.239 0.000 1.149 188 M CA 0.061 55.389 55.300 0.048 0.000 0.972 188 M CB -0.411 32.055 32.600 -0.223 0.000 1.400 188 M HN 0.686 nan 8.290 nan 0.000 0.508 189 G N 1.271 110.212 108.800 0.235 0.000 2.566 189 G HA2 -0.158 3.828 3.960 0.044 0.000 0.280 189 G HA3 -0.158 3.828 3.960 0.044 0.000 0.280 189 G C 0.738 175.805 174.900 0.278 0.000 1.225 189 G CA 0.469 45.698 45.100 0.215 0.000 0.966 189 G HN 0.969 nan 8.290 nan 0.000 0.560 190 G N -2.093 106.810 108.800 0.171 0.000 2.217 190 G HA2 -0.294 3.692 3.960 0.044 0.000 0.246 190 G HA3 -0.294 3.692 3.960 0.044 0.000 0.246 190 G C 1.218 176.073 174.900 -0.075 0.000 0.990 190 G CA 1.300 46.377 45.100 -0.039 0.000 0.627 190 G HN 1.120 nan 8.290 nan 0.000 0.522 191 R N 0.326 120.807 120.500 -0.031 0.000 2.081 191 R HA -0.017 4.350 4.340 0.044 0.000 0.235 191 R C 1.910 178.183 176.300 -0.043 0.000 1.131 191 R CA 1.618 57.687 56.100 -0.051 0.000 0.960 191 R CB -0.330 29.960 30.300 -0.017 0.000 0.856 191 R HN 0.356 nan 8.270 nan 0.000 0.436 192 D N 0.564 120.960 120.400 -0.007 0.000 2.218 192 D HA -0.134 4.532 4.640 0.044 0.000 0.204 192 D C 1.031 177.327 176.300 -0.007 0.000 0.976 192 D CA 1.185 55.182 54.000 -0.005 0.000 0.853 192 D CB -0.013 40.796 40.800 0.016 0.000 0.939 192 D HN 0.382 nan 8.370 nan 0.000 0.481 193 E N -0.840 119.375 120.200 0.025 0.000 2.463 193 E HA 0.269 4.645 4.350 0.044 0.000 0.193 193 E C 0.930 177.449 176.600 -0.135 0.000 1.041 193 E CA 0.205 56.629 56.400 0.041 0.000 0.879 193 E CB 0.689 30.521 29.700 0.220 0.000 0.997 193 E HN 0.236 nan 8.360 nan 0.000 0.478 194 G N 1.034 109.711 108.800 -0.206 0.000 2.144 194 G HA2 -0.260 3.726 3.960 0.044 0.000 0.218 194 G HA3 -0.260 3.726 3.960 0.044 0.000 0.218 194 G C -0.368 174.173 174.900 -0.599 0.000 0.988 194 G CA -0.325 44.549 45.100 -0.377 0.000 0.659 194 G HN 0.209 nan 8.290 nan 0.000 0.522 195 Y N 0.377 120.422 120.300 -0.425 0.000 2.361 195 Y HA 0.604 5.177 4.550 0.040 0.000 0.332 195 Y C 0.134 175.653 175.900 -0.635 0.000 1.101 195 Y CA -1.022 56.650 58.100 -0.713 0.000 1.137 195 Y CB 1.793 39.404 38.460 -1.416 0.000 1.207 195 Y HN 0.051 nan 8.280 nan 0.000 0.463 196 D N 2.939 123.125 120.400 -0.357 0.000 2.412 196 D HA 0.144 4.810 4.640 0.044 0.000 0.276 196 D C -1.427 175.020 176.300 0.244 0.000 1.196 196 D CA -0.430 53.537 54.000 -0.055 0.000 0.905 196 D CB 0.190 40.987 40.800 -0.004 0.000 1.081 196 D HN 0.316 nan 8.370 nan 0.000 0.502 197 W N 3.075 124.566 121.300 0.317 0.000 2.315 197 W HA 0.359 5.041 4.660 0.037 0.000 0.316 197 W C 0.322 177.002 176.519 0.268 0.000 1.211 197 W CA -0.847 56.661 57.345 0.272 0.000 1.201 197 W CB 0.570 30.190 29.460 0.266 0.000 1.184 197 W HN 0.202 nan 8.180 nan 0.000 0.544 198 L N 4.870 126.331 121.223 0.396 0.000 2.319 198 L HA 0.206 4.573 4.340 0.044 0.000 0.280 198 L C 0.175 177.158 176.870 0.187 0.000 1.099 198 L CA -0.292 54.670 54.840 0.205 0.000 0.828 198 L CB 0.375 42.378 42.059 -0.093 0.000 1.150 198 L HN 0.086 nan 8.230 nan 0.000 0.442 199 I N 5.234 125.927 120.570 0.204 0.000 2.328 199 I HA 0.324 4.520 4.170 0.044 0.000 0.287 199 I C -0.053 176.123 176.117 0.098 0.000 1.012 199 I CA -0.186 61.221 61.300 0.177 0.000 1.195 199 I CB 1.253 39.374 38.000 0.201 0.000 1.350 199 I HN 0.596 nan 8.210 nan 0.000 0.464 200 M N 5.767 125.396 119.600 0.049 0.000 2.205 200 M HA 0.372 4.878 4.480 0.044 0.000 0.344 200 M C -0.333 175.995 176.300 0.046 0.000 1.085 200 M CA -0.296 55.017 55.300 0.022 0.000 1.001 200 M CB 1.743 34.319 32.600 -0.040 0.000 1.626 200 M HN 0.379 nan 8.290 nan 0.000 0.442 201 T N 4.820 119.403 114.554 0.049 0.000 2.791 201 T HA 0.532 4.908 4.350 0.044 0.000 0.288 201 T C -2.470 172.241 174.700 0.018 0.000 0.999 201 T CA -1.155 60.971 62.100 0.043 0.000 0.952 201 T CB 1.406 70.308 68.868 0.056 0.000 0.938 201 T HN 0.420 nan 8.240 nan 0.000 0.444 202 P HA 0.480 nan 4.420 nan 0.000 0.287 202 P C 0.354 177.604 177.300 -0.084 0.000 1.296 202 P CA -0.314 62.754 63.100 -0.053 0.000 0.811 202 P CB 0.731 32.412 31.700 -0.032 0.000 1.211 203 G N -1.499 107.162 108.800 -0.231 0.000 2.324 203 G HA2 -0.085 3.902 3.960 0.044 0.000 0.292 203 G HA3 -0.085 3.902 3.960 0.044 0.000 0.292 203 G C -0.469 174.340 174.900 -0.152 0.000 1.079 203 G CA -0.166 44.770 45.100 -0.275 0.000 1.026 203 G HN 0.459 nan 8.290 nan 0.000 0.506 204 V N -0.306 119.446 119.914 -0.269 0.000 2.656 204 V HA 0.975 5.122 4.120 0.044 0.000 0.307 204 V C 0.761 176.909 176.094 0.090 0.000 1.051 204 V CA 0.160 62.457 62.300 -0.006 0.000 0.893 204 V CB 1.871 33.713 31.823 0.030 0.000 0.999 204 V HN 1.133 nan 8.190 nan 0.000 0.426 205 G N 2.303 111.259 108.800 0.261 0.000 2.921 205 G HA2 0.650 4.636 3.960 0.044 0.000 0.291 205 G HA3 0.650 4.636 3.960 0.044 0.000 0.291 205 G C -0.759 174.278 174.900 0.229 0.000 1.370 205 G CA -0.565 44.750 45.100 0.358 0.000 0.847 205 G HN 0.569 nan 8.290 nan 0.000 0.532 206 L N 0.035 121.337 121.223 0.132 0.000 3.014 206 L HA 0.279 4.645 4.340 0.044 0.000 0.263 206 L C 0.370 177.247 176.870 0.012 0.000 1.207 206 L CA -0.080 54.753 54.840 -0.012 0.000 1.017 206 L CB 0.346 42.278 42.059 -0.211 0.000 1.360 206 L HN 0.696 nan 8.230 nan 0.000 0.560 207 D N 1.714 122.147 120.400 0.055 0.000 2.735 207 D HA -0.206 4.460 4.640 0.044 0.000 0.235 207 D C -0.256 176.053 176.300 0.015 0.000 1.175 207 D CA 0.538 54.559 54.000 0.035 0.000 0.683 207 D CB -0.358 40.458 40.800 0.026 0.000 1.008 207 D HN 0.230 nan 8.370 nan 0.000 0.416 208 D N 1.522 121.934 120.400 0.020 0.000 2.351 208 D HA 0.083 4.749 4.640 0.044 0.000 0.251 208 D C 0.790 177.093 176.300 0.005 0.000 1.137 208 D CA -0.054 53.951 54.000 0.008 0.000 0.879 208 D CB 0.704 41.514 40.800 0.017 0.000 1.181 208 D HN 0.299 nan 8.370 nan 0.000 0.448 209 K N 0.467 120.867 120.400 -0.000 0.000 2.524 209 K HA 0.115 4.461 4.320 0.044 0.000 0.279 209 K C 1.235 177.833 176.600 -0.003 0.000 0.993 209 K CA 0.669 56.955 56.287 -0.002 0.000 1.030 209 K CB 0.404 32.903 32.500 -0.003 0.000 0.891 209 K HN 0.718 nan 8.250 nan 0.000 0.488 210 G N 2.537 111.333 108.800 -0.006 0.000 2.220 210 G HA2 -0.289 3.697 3.960 0.044 0.000 0.269 210 G HA3 -0.289 3.697 3.960 0.044 0.000 0.269 210 G C -0.068 174.826 174.900 -0.010 0.000 0.977 210 G CA 0.609 45.704 45.100 -0.008 0.000 0.634 210 G HN 0.728 nan 8.290 nan 0.000 0.539 211 D N 0.660 121.055 120.400 -0.008 0.000 2.500 211 D HA 0.709 5.375 4.640 0.044 0.000 0.219 211 D C 1.484 177.767 176.300 -0.028 0.000 1.137 211 D CA 0.656 54.650 54.000 -0.010 0.000 0.946 211 D CB 0.389 41.195 40.800 0.009 0.000 1.022 211 D HN 0.384 nan 8.370 nan 0.000 0.518 212 A N 4.180 126.977 122.820 -0.039 0.000 1.883 212 A HA -0.158 4.189 4.320 0.044 0.000 0.217 212 A C 2.138 179.659 177.584 -0.104 0.000 1.186 212 A CA 0.994 52.994 52.037 -0.061 0.000 0.624 212 A CB -0.744 18.225 19.000 -0.052 0.000 0.822 212 A HN 0.661 nan 8.150 nan 0.000 0.444 213 L N -0.560 120.604 121.223 -0.098 0.000 1.989 213 L HA -0.163 4.203 4.340 0.044 0.000 0.211 213 L C 2.543 179.253 176.870 -0.267 0.000 1.071 213 L CA 1.797 56.545 54.840 -0.153 0.000 0.749 213 L CB -0.669 41.348 42.059 -0.070 0.000 0.890 213 L HN 0.439 nan 8.230 nan 0.000 0.431 214 G N -1.488 107.252 108.800 -0.100 0.000 2.432 214 G HA2 -0.265 3.721 3.960 0.044 0.000 0.219 214 G HA3 -0.265 3.721 3.960 0.044 0.000 0.219 214 G C 1.355 176.202 174.900 -0.088 0.000 1.135 214 G CA 0.431 45.529 45.100 -0.003 0.000 0.767 214 G HN 0.509 nan 8.290 nan 0.000 0.550 215 Q N -0.420 119.311 119.800 -0.115 0.000 2.515 215 Q HA 0.046 4.413 4.340 0.044 0.000 0.212 215 Q C 2.119 178.028 176.000 -0.152 0.000 0.970 215 Q CA 0.222 55.972 55.803 -0.088 0.000 0.941 215 Q CB 0.150 28.853 28.738 -0.058 0.000 0.998 215 Q HN 0.347 nan 8.270 nan 0.000 0.518 216 Q N -0.775 118.816 119.800 -0.348 0.000 2.425 216 Q HA 0.011 4.377 4.340 0.044 0.000 0.204 216 Q C -0.410 175.420 176.000 -0.283 0.000 0.933 216 Q CA 0.589 56.175 55.803 -0.361 0.000 0.939 216 Q CB 0.486 28.930 28.738 -0.489 0.000 1.044 216 Q HN 0.305 nan 8.270 nan 0.000 0.513 217 Y N -0.046 120.268 120.300 0.024 0.000 2.488 217 Y HA 0.406 4.984 4.550 0.047 0.000 0.325 217 Y C 0.721 176.643 175.900 0.038 0.000 1.204 217 Y CA -1.133 56.986 58.100 0.033 0.000 1.229 217 Y CB 0.589 39.075 38.460 0.044 0.000 1.274 217 Y HN -0.232 nan 8.280 nan 0.000 0.493 218 R N -0.027 120.609 120.500 0.227 0.000 2.560 218 R HA 0.367 4.733 4.340 0.044 0.000 0.270 218 R C 0.082 176.467 176.300 0.141 0.000 1.074 218 R CA -0.494 55.688 56.100 0.137 0.000 1.140 218 R CB 0.472 30.835 30.300 0.106 0.000 1.073 218 R HN 0.808 nan 8.270 nan 0.000 0.527 219 T N -2.042 112.574 114.554 0.104 0.000 2.868 219 T HA 0.070 4.446 4.350 0.044 0.000 0.292 219 T C 1.503 176.262 174.700 0.099 0.000 1.028 219 T CA -0.940 61.218 62.100 0.097 0.000 1.059 219 T CB 1.021 69.927 68.868 0.064 0.000 0.991 219 T HN 0.213 nan 8.240 nan 0.000 0.531 220 V N 1.437 121.413 119.914 0.103 0.000 2.287 220 V HA -0.170 3.976 4.120 0.044 0.000 0.248 220 V C 2.559 178.709 176.094 0.094 0.000 1.053 220 V CA 2.537 64.906 62.300 0.114 0.000 1.027 220 V CB -1.036 30.857 31.823 0.117 0.000 0.646 220 V HN 1.114 nan 8.190 nan 0.000 0.447 221 D N -0.599 119.843 120.400 0.070 0.000 2.144 221 D HA -0.213 4.454 4.640 0.044 0.000 0.200 221 D C 1.891 178.225 176.300 0.055 0.000 0.978 221 D CA 1.230 55.264 54.000 0.058 0.000 0.833 221 D CB -0.142 40.681 40.800 0.039 0.000 0.961 221 D HN 0.472 nan 8.370 nan 0.000 0.470 222 D N -0.340 120.094 120.400 0.056 0.000 2.087 222 D HA -0.176 4.490 4.640 0.044 0.000 0.192 222 D C 2.256 178.592 176.300 0.060 0.000 0.993 222 D CA 2.397 56.428 54.000 0.053 0.000 0.828 222 D CB -0.380 40.453 40.800 0.055 0.000 0.968 222 D HN 0.257 nan 8.370 nan 0.000 0.448 223 V N -1.071 118.887 119.914 0.072 0.000 2.358 223 V HA -0.116 4.030 4.120 0.044 0.000 0.246 223 V C 2.531 178.677 176.094 0.087 0.000 1.047 223 V CA 1.592 63.938 62.300 0.077 0.000 1.035 223 V CB -0.939 30.934 31.823 0.082 0.000 0.658 223 V HN 0.119 nan 8.190 nan 0.000 0.452 224 V N 2.176 122.149 119.914 0.098 0.000 2.427 224 V HA -0.179 3.967 4.120 0.044 0.000 0.248 224 V C 3.079 179.226 176.094 0.088 0.000 1.051 224 V CA 2.306 64.675 62.300 0.115 0.000 1.048 224 V CB -0.739 31.165 31.823 0.135 0.000 0.666 224 V HN 0.833 nan 8.190 nan 0.000 0.456 225 S N -0.522 115.214 115.700 0.061 0.000 2.447 225 S HA -0.147 4.349 4.470 0.044 0.000 0.233 225 S C 1.570 176.193 174.600 0.039 0.000 1.006 225 S CA 1.569 59.791 58.200 0.036 0.000 0.957 225 S CB -0.483 62.731 63.200 0.023 0.000 0.773 225 S HN 0.560 nan 8.310 nan 0.000 0.507 226 T N 0.751 115.336 114.554 0.052 0.000 3.163 226 T HA 0.540 4.916 4.350 0.044 0.000 0.252 226 T C 1.216 175.955 174.700 0.065 0.000 1.056 226 T CA 0.358 62.487 62.100 0.050 0.000 0.947 226 T CB 0.225 69.121 68.868 0.046 0.000 1.016 226 T HN 0.808 nan 8.240 nan 0.000 0.554 227 G N 1.033 109.883 108.800 0.083 0.000 2.211 227 G HA2 -0.197 3.789 3.960 0.044 0.000 0.201 227 G HA3 -0.197 3.789 3.960 0.044 0.000 0.201 227 G C 0.252 175.236 174.900 0.140 0.000 0.997 227 G CA -0.363 44.802 45.100 0.108 0.000 0.652 227 G HN 0.457 nan 8.290 nan 0.000 0.500 228 S N 1.200 116.979 115.700 0.132 0.000 2.531 228 S HA 0.410 4.907 4.470 0.044 0.000 0.279 228 S C 0.726 175.443 174.600 0.196 0.000 1.305 228 S CA -0.049 58.239 58.200 0.145 0.000 1.058 228 S CB 1.312 64.582 63.200 0.118 0.000 0.899 228 S HN 0.286 nan 8.310 nan 0.000 0.493 229 D N 1.445 121.972 120.400 0.212 0.000 2.277 229 D HA 0.232 4.899 4.640 0.044 0.000 0.209 229 D C 0.252 176.652 176.300 0.166 0.000 0.970 229 D CA 0.829 55.003 54.000 0.290 0.000 0.874 229 D CB 0.403 41.400 40.800 0.329 0.000 0.982 229 D HN 0.387 nan 8.370 nan 0.000 0.504 230 I N 1.525 122.147 120.570 0.086 0.000 2.582 230 I HA 0.274 4.470 4.170 0.044 0.000 0.292 230 I C -0.557 175.592 176.117 0.054 0.000 1.066 230 I CA -1.037 60.281 61.300 0.030 0.000 1.053 230 I CB 2.808 40.782 38.000 -0.044 0.000 1.241 230 I HN -0.201 nan 8.210 nan 0.000 0.421 231 I N 4.269 124.876 120.570 0.061 0.000 2.359 231 I HA 0.562 4.758 4.170 0.044 0.000 0.294 231 I C -0.763 175.360 176.117 0.010 0.000 0.987 231 I CA -0.493 60.840 61.300 0.055 0.000 1.225 231 I CB 1.328 39.387 38.000 0.097 0.000 1.366 231 I HN 0.372 nan 8.210 nan 0.000 0.466 232 I N 6.851 127.411 120.570 -0.016 0.000 2.312 232 I HA 0.392 4.588 4.170 0.044 0.000 0.290 232 I C -0.466 175.576 176.117 -0.125 0.000 1.008 232 I CA -0.724 60.546 61.300 -0.051 0.000 1.226 232 I CB 1.537 39.524 38.000 -0.021 0.000 1.371 232 I HN 0.399 nan 8.210 nan 0.000 0.468 233 V N 5.662 125.473 119.914 -0.171 0.000 2.604 233 V HA 0.656 4.802 4.120 0.044 0.000 0.305 233 V C 0.587 176.548 176.094 -0.220 0.000 1.043 233 V CA -0.325 61.805 62.300 -0.284 0.000 0.888 233 V CB 1.485 33.003 31.823 -0.508 0.000 0.995 233 V HN 0.916 nan 8.190 nan 0.000 0.429 234 G N 2.628 111.303 108.800 -0.208 0.000 3.157 234 G HA2 0.183 4.169 3.960 0.044 0.000 0.206 234 G HA3 0.183 4.169 3.960 0.044 0.000 0.206 234 G C 0.908 175.749 174.900 -0.099 0.000 1.903 234 G CA -0.343 44.712 45.100 -0.075 0.000 0.771 234 G HN 0.536 nan 8.290 nan 0.000 0.750 235 R N 0.350 120.718 120.500 -0.220 0.000 2.170 235 R HA -0.085 4.281 4.340 0.044 0.000 0.242 235 R C 2.482 178.517 176.300 -0.441 0.000 1.145 235 R CA 1.032 56.786 56.100 -0.576 0.000 0.984 235 R CB -0.465 29.612 30.300 -0.372 0.000 0.869 235 R HN 0.414 nan 8.270 nan 0.000 0.455 236 G N 0.605 109.273 108.800 -0.219 0.000 2.498 236 G HA2 -0.185 3.801 3.960 0.044 0.000 0.219 236 G HA3 -0.185 3.801 3.960 0.044 0.000 0.219 236 G C 1.278 176.121 174.900 -0.096 0.000 1.119 236 G CA 0.357 45.395 45.100 -0.102 0.000 0.766 236 G HN 0.204 nan 8.290 nan 0.000 0.552 237 L N -0.985 120.147 121.223 -0.151 0.000 2.416 237 L HA 0.280 4.646 4.340 0.044 0.000 0.216 237 L C 1.825 178.782 176.870 0.146 0.000 1.098 237 L CA 0.545 55.387 54.840 0.003 0.000 0.840 237 L CB 0.075 42.150 42.059 0.028 0.000 0.981 237 L HN 0.464 nan 8.230 nan 0.000 0.462 238 F N -2.889 117.039 119.950 -0.037 0.000 3.021 238 F HA 0.563 5.117 4.527 0.045 0.000 0.376 238 F C 0.614 176.408 175.800 -0.010 0.000 1.075 238 F CA -0.741 57.245 58.000 -0.024 0.000 1.073 238 F CB -0.567 38.407 39.000 -0.042 0.000 1.243 238 F HN -0.203 nan 8.300 nan 0.000 0.540 239 A N 1.621 124.070 122.820 -0.619 0.000 2.280 239 A HA 0.526 4.872 4.320 0.044 0.000 0.268 239 A C 0.891 178.391 177.584 -0.139 0.000 1.111 239 A CA -0.009 51.797 52.037 -0.385 0.000 0.814 239 A CB 0.025 18.737 19.000 -0.481 0.000 1.093 239 A HN 0.396 nan 8.150 nan 0.000 0.498 240 K N -0.758 119.594 120.400 -0.081 0.000 3.077 240 K HA -0.213 4.133 4.320 0.044 0.000 0.264 240 K C 0.820 177.414 176.600 -0.011 0.000 1.008 240 K CA 0.783 57.048 56.287 -0.036 0.000 0.740 240 K CB -2.217 30.259 32.500 -0.040 0.000 1.273 240 K HN 2.274 nan 8.250 nan 0.000 0.477 241 G N -0.018 108.787 108.800 0.008 0.000 2.143 241 G HA2 -0.363 3.623 3.960 0.044 0.000 0.248 241 G HA3 -0.363 3.623 3.960 0.044 0.000 0.248 241 G C 0.106 175.023 174.900 0.028 0.000 0.991 241 G CA 0.593 45.706 45.100 0.022 0.000 0.689 241 G HN 0.417 nan 8.290 nan 0.000 0.522 242 R N 0.020 120.538 120.500 0.028 0.000 2.615 242 R HA 0.390 4.756 4.340 0.044 0.000 0.270 242 R C -0.411 175.925 176.300 0.061 0.000 1.081 242 R CA -0.345 55.779 56.100 0.041 0.000 1.154 242 R CB 0.474 30.795 30.300 0.035 0.000 1.063 242 R HN 0.188 nan 8.270 nan 0.000 0.519 243 D N 0.846 121.279 120.400 0.057 0.000 2.359 243 D HA 0.165 4.831 4.640 0.044 0.000 0.230 243 D C 0.629 176.966 176.300 0.062 0.000 1.118 243 D CA -0.182 53.849 54.000 0.052 0.000 0.844 243 D CB 1.569 42.391 40.800 0.037 0.000 1.059 243 D HN 0.545 nan 8.370 nan 0.000 0.493 244 A N 5.258 128.117 122.820 0.065 0.000 1.917 244 A HA -0.230 4.116 4.320 0.044 0.000 0.219 244 A C 1.981 179.579 177.584 0.024 0.000 1.182 244 A CA 1.413 53.484 52.037 0.057 0.000 0.633 244 A CB -0.259 18.756 19.000 0.026 0.000 0.819 244 A HN 0.655 nan 8.150 nan 0.000 0.448 245 K N -0.615 119.789 120.400 0.006 0.000 2.026 245 K HA -0.065 4.281 4.320 0.044 0.000 0.208 245 K C 1.921 178.534 176.600 0.021 0.000 1.048 245 K CA 1.420 57.705 56.287 -0.004 0.000 0.929 245 K CB -0.421 32.073 32.500 -0.010 0.000 0.713 245 K HN 0.325 nan 8.250 nan 0.000 0.439 246 V N 2.069 122.003 119.914 0.034 0.000 2.295 246 V HA -0.209 3.937 4.120 0.044 0.000 0.246 246 V C 2.207 178.345 176.094 0.074 0.000 1.049 246 V CA 1.726 64.053 62.300 0.044 0.000 1.024 246 V CB -0.361 31.486 31.823 0.040 0.000 0.648 246 V HN 0.284 nan 8.190 nan 0.000 0.447 247 E N 0.587 120.849 120.200 0.103 0.000 2.106 247 E HA -0.112 4.264 4.350 0.044 0.000 0.192 247 E C 2.358 179.097 176.600 0.231 0.000 0.984 247 E CA 1.320 57.837 56.400 0.195 0.000 0.806 247 E CB -0.723 29.100 29.700 0.205 0.000 0.750 247 E HN 0.607 nan 8.360 nan 0.000 0.458 248 G N 1.480 110.349 108.800 0.116 0.000 2.440 248 G HA2 -0.330 3.656 3.960 0.044 0.000 0.218 248 G HA3 -0.330 3.656 3.960 0.044 0.000 0.218 248 G C 1.629 176.587 174.900 0.097 0.000 1.154 248 G CA 1.135 46.282 45.100 0.077 0.000 0.767 248 G HN 0.284 nan 8.290 nan 0.000 0.552 249 E N 0.520 120.763 120.200 0.072 0.000 2.072 249 E HA -0.067 4.309 4.350 0.044 0.000 0.191 249 E C 2.405 179.053 176.600 0.079 0.000 0.985 249 E CA 1.062 57.498 56.400 0.059 0.000 0.801 249 E CB -0.328 29.394 29.700 0.036 0.000 0.750 249 E HN 0.447 nan 8.360 nan 0.000 0.452 250 R N -1.259 119.292 120.500 0.084 0.000 2.073 250 R HA -0.167 4.199 4.340 0.044 0.000 0.234 250 R C 2.053 178.358 176.300 0.009 0.000 1.134 250 R CA 1.717 57.833 56.100 0.026 0.000 0.952 250 R CB -0.428 29.861 30.300 -0.018 0.000 0.850 250 R HN 0.286 nan 8.270 nan 0.000 0.433 251 Y N 0.120 120.447 120.300 0.045 0.000 2.263 251 Y HA -0.095 4.482 4.550 0.046 0.000 0.292 251 Y C 2.625 178.572 175.900 0.078 0.000 1.130 251 Y CA 1.607 59.740 58.100 0.055 0.000 1.179 251 Y CB -0.202 38.281 38.460 0.038 0.000 0.998 251 Y HN 0.077 nan 8.280 nan 0.000 0.532 252 R N 1.041 121.671 120.500 0.218 0.000 2.083 252 R HA -0.226 4.141 4.340 0.044 0.000 0.237 252 R C 2.275 178.697 176.300 0.203 0.000 1.137 252 R CA 1.979 58.182 56.100 0.171 0.000 0.951 252 R CB -0.270 30.084 30.300 0.089 0.000 0.851 252 R HN 0.254 nan 8.270 nan 0.000 0.434 253 K N -0.197 120.295 120.400 0.154 0.000 2.032 253 K HA -0.133 4.213 4.320 0.044 0.000 0.209 253 K C 1.974 178.692 176.600 0.196 0.000 1.048 253 K CA 1.524 57.913 56.287 0.171 0.000 0.927 253 K CB -0.176 32.385 32.500 0.103 0.000 0.712 253 K HN 0.284 nan 8.250 nan 0.000 0.441 254 A N 0.549 123.446 122.820 0.129 0.000 1.902 254 A HA -0.073 4.273 4.320 0.044 0.000 0.217 254 A C 2.338 180.020 177.584 0.163 0.000 1.181 254 A CA 1.903 54.000 52.037 0.101 0.000 0.623 254 A CB -1.125 17.879 19.000 0.006 0.000 0.818 254 A HN 0.547 nan 8.150 nan 0.000 0.443 255 G N -1.858 107.074 108.800 0.219 0.000 2.408 255 G HA2 -0.254 3.732 3.960 0.044 0.000 0.217 255 G HA3 -0.254 3.732 3.960 0.044 0.000 0.217 255 G C 1.535 176.637 174.900 0.336 0.000 1.150 255 G CA 0.809 46.062 45.100 0.256 0.000 0.776 255 G HN 0.651 nan 8.290 nan 0.000 0.542 256 W N 1.163 122.578 121.300 0.191 0.000 2.381 256 W HA -0.042 4.642 4.660 0.040 0.000 0.301 256 W C 2.265 178.933 176.519 0.248 0.000 1.205 256 W CA 1.437 58.941 57.345 0.264 0.000 1.285 256 W CB 0.124 29.709 29.460 0.208 0.000 1.133 256 W HN 0.315 nan 8.180 nan 0.000 0.521 257 E N 0.818 121.170 120.200 0.253 0.000 2.077 257 E HA -0.161 4.215 4.350 0.044 0.000 0.193 257 E C 2.189 178.799 176.600 0.017 0.000 0.989 257 E CA 2.201 58.664 56.400 0.105 0.000 0.800 257 E CB -0.623 29.148 29.700 0.118 0.000 0.746 257 E HN 0.134 nan 8.360 nan 0.000 0.452 258 A N -0.337 122.521 122.820 0.064 0.000 1.930 258 A HA -0.175 4.171 4.320 0.044 0.000 0.217 258 A C 2.203 179.787 177.584 -0.001 0.000 1.175 258 A CA 1.566 53.627 52.037 0.039 0.000 0.627 258 A CB -0.993 18.057 19.000 0.085 0.000 0.815 258 A HN 0.550 nan 8.150 nan 0.000 0.443 259 Y N 0.596 120.811 120.300 -0.141 0.000 2.181 259 Y HA -0.124 4.455 4.550 0.048 0.000 0.288 259 Y C 1.826 177.504 175.900 -0.371 0.000 1.146 259 Y CA 1.690 59.628 58.100 -0.271 0.000 1.164 259 Y CB -0.408 37.823 38.460 -0.381 0.000 0.982 259 Y HN 0.191 nan 8.280 nan 0.000 0.515 260 L N 0.120 120.943 121.223 -0.666 0.000 2.083 260 L HA -0.197 4.169 4.340 0.044 0.000 0.209 260 L C 2.772 179.398 176.870 -0.406 0.000 1.083 260 L CA 1.752 56.195 54.840 -0.661 0.000 0.752 260 L CB -0.527 41.303 42.059 -0.382 0.000 0.899 260 L HN 0.186 nan 8.230 nan 0.000 0.433 261 R N 0.885 121.231 120.500 -0.256 0.000 2.092 261 R HA -0.166 4.200 4.340 0.044 0.000 0.231 261 R C 2.563 178.763 176.300 -0.166 0.000 1.119 261 R CA 1.358 57.360 56.100 -0.163 0.000 0.970 261 R CB -0.084 30.163 30.300 -0.089 0.000 0.864 261 R HN 0.377 nan 8.270 nan 0.000 0.440 262 R N -0.307 120.082 120.500 -0.184 0.000 2.115 262 R HA 0.000 4.366 4.340 0.044 0.000 0.230 262 R C 0.738 176.921 176.300 -0.195 0.000 1.111 262 R CA 0.881 56.894 56.100 -0.146 0.000 0.976 262 R CB -0.728 29.514 30.300 -0.097 0.000 0.870 262 R HN 0.090 nan 8.270 nan 0.000 0.445 263 C N 0.000 119.104 119.300 -0.327 0.000 2.653 263 C HA 0.000 4.486 4.460 0.044 0.000 0.325 263 C CA 0.000 58.819 59.018 -0.332 0.000 1.963 263 C CB 0.000 27.416 27.740 -0.540 0.000 2.134 263 C HN 0.000 nan 8.230 nan 0.000 0.568