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 2w45_1_B DATA FIRST_RESID 8 DATA SEQUENCE EDPMEEMTSY TFARFLRSPE TEAFVRNLDR PPQMPAMRFV YLYCLCKQIQ DATA SEQUENCE EFSGETGFCD FVSSLVXXXX XXXGPSLKSI YWGLQEATDE QRTVLCSYVE DATA SEQUENCE SMTRGQSENL MWDILRNGII SSSKLLSTIK NGPTKVFEPX XXXXXXXFGG DATA SEQUENCE PVAFGLRCED TVKDIVCKLI CGDASANRQF GFMISPTDGI FGVSLDLCVN DATA SEQUENCE VESQGDFILF TDRSCIYEIK CRFKYLFSKS EFDPIYPSYT ALYKRPCKRS DATA SEQUENCE FIRFINSIAR PTVEYVPDGR LPSEGDYLLT QDEAWNLKDV RKRKLGPGHD DATA SEQUENCE LVADSLAANR GVESMLYVMT DPSENAGRIG IKDRVPVNIF INPRHNYFYQ DATA SEQUENCE VLLQYKIVGD YVRHSGGGKX XXDCSPRVNI VTAFFRKRSP LDPATCTLGS DATA SEQUENCE DLLLDASVEI PVAVLVTPVV LPDSVIRKTL STAAGSWKAY ADNTFDTAPW DATA SEQUENCE VPSGL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.600 176.600 0.000 0.000 1.382 8 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.714 29.700 0.024 0.000 0.812 9 D N 2.797 123.208 120.400 0.018 0.000 8.176 9 D HA -0.111 4.601 4.640 0.121 0.000 0.129 9 D C -1.191 175.107 176.300 -0.005 0.000 1.240 9 D CA 0.682 54.700 54.000 0.030 0.000 0.870 9 D CB 0.321 41.148 40.800 0.046 0.000 1.709 9 D HN 0.236 nan 8.370 nan 0.000 0.979 10 P HA -0.180 nan 4.420 nan 0.000 0.222 10 P C 1.536 178.692 177.300 -0.241 0.000 1.147 10 P CA 0.793 63.764 63.100 -0.215 0.000 0.790 10 P CB 0.101 31.569 31.700 -0.386 0.000 0.780 11 M N -0.570 119.019 119.600 -0.019 0.000 2.630 11 M HA -0.030 4.523 4.480 0.121 0.000 0.254 11 M C 1.628 177.946 176.300 0.030 0.000 1.092 11 M CA 1.006 56.346 55.300 0.066 0.000 1.087 11 M CB -0.685 32.025 32.600 0.183 0.000 1.453 11 M HN 0.092 nan 8.290 nan 0.000 0.509 12 E N 0.237 120.437 120.200 0.001 0.000 2.274 12 E HA -0.148 4.275 4.350 0.121 0.000 0.194 12 E C 1.441 178.042 176.600 0.001 0.000 0.996 12 E CA 0.639 57.046 56.400 0.010 0.000 0.840 12 E CB 0.168 29.870 29.700 0.004 0.000 0.772 12 E HN 0.414 nan 8.360 nan 0.000 0.491 13 E N 0.008 120.186 120.200 -0.037 0.000 2.285 13 E HA -0.026 4.396 4.350 0.121 0.000 0.194 13 E C 1.540 178.142 176.600 0.002 0.000 0.997 13 E CA 0.478 56.856 56.400 -0.036 0.000 0.845 13 E CB 0.107 29.750 29.700 -0.097 0.000 0.782 13 E HN 0.204 nan 8.360 nan 0.000 0.491 14 M N 0.347 119.958 119.600 0.019 0.000 2.618 14 M HA 0.007 4.559 4.480 0.121 0.000 0.240 14 M C 1.381 177.767 176.300 0.143 0.000 1.123 14 M CA 0.714 56.067 55.300 0.089 0.000 1.060 14 M CB -1.115 31.556 32.600 0.119 0.000 1.535 14 M HN -0.028 nan 8.290 nan 0.000 0.507 15 T N -3.477 111.144 114.554 0.112 0.000 3.148 15 T HA 0.100 4.523 4.350 0.121 0.000 0.253 15 T C 1.496 176.274 174.700 0.131 0.000 1.134 15 T CA 0.485 62.657 62.100 0.120 0.000 1.051 15 T CB -0.187 68.733 68.868 0.086 0.000 0.959 15 T HN 0.222 nan 8.240 nan 0.000 0.525 16 S N -0.190 115.602 115.700 0.153 0.000 2.503 16 S HA 0.177 4.720 4.470 0.121 0.000 0.215 16 S C 0.270 174.988 174.600 0.197 0.000 1.003 16 S CA -0.535 57.753 58.200 0.147 0.000 0.910 16 S CB -0.375 62.902 63.200 0.128 0.000 0.790 16 S HN 0.585 nan 8.310 nan 0.000 0.514 17 Y N 4.673 125.064 120.300 0.152 0.000 2.623 17 Y HA 0.205 4.827 4.550 0.120 0.000 0.341 17 Y C 0.925 177.015 175.900 0.317 0.000 1.292 17 Y CA -0.623 57.614 58.100 0.229 0.000 1.840 17 Y CB -0.919 37.673 38.460 0.219 0.000 1.865 17 Y HN 0.165 nan 8.280 nan 0.000 0.440 18 T N -1.873 112.730 114.554 0.081 0.000 2.923 18 T HA 0.144 4.567 4.350 0.121 0.000 0.281 18 T C 0.883 175.427 174.700 -0.260 0.000 0.995 18 T CA -0.658 61.480 62.100 0.063 0.000 0.985 18 T CB 0.847 69.758 68.868 0.072 0.000 1.114 18 T HN 0.318 nan 8.240 nan 0.000 0.548 19 F N 1.460 121.039 119.950 -0.619 0.000 2.091 19 F HA -0.007 4.592 4.527 0.119 0.000 0.299 19 F C 2.631 178.284 175.800 -0.245 0.000 1.103 19 F CA 1.948 59.455 58.000 -0.822 0.000 1.228 19 F CB -1.039 37.608 39.000 -0.587 0.000 0.984 19 F HN 0.765 nan 8.300 nan 0.000 0.477 20 A N 0.125 122.919 122.820 -0.044 0.000 1.902 20 A HA -0.228 4.165 4.320 0.121 0.000 0.217 20 A C 2.425 180.002 177.584 -0.011 0.000 1.181 20 A CA 1.712 53.805 52.037 0.094 0.000 0.623 20 A CB -0.849 18.410 19.000 0.431 0.000 0.818 20 A HN 0.424 nan 8.150 nan 0.000 0.443 21 R N -1.835 118.630 120.500 -0.059 0.000 2.148 21 R HA -0.118 4.295 4.340 0.121 0.000 0.227 21 R C 1.840 178.041 176.300 -0.165 0.000 1.103 21 R CA 1.396 57.448 56.100 -0.080 0.000 0.983 21 R CB -0.333 29.916 30.300 -0.085 0.000 0.874 21 R HN 0.587 nan 8.270 nan 0.000 0.451 22 F N 0.661 120.337 119.950 -0.457 0.000 2.146 22 F HA -0.145 4.454 4.527 0.120 0.000 0.298 22 F C 1.551 177.147 175.800 -0.339 0.000 1.096 22 F CA 0.949 58.698 58.000 -0.419 0.000 1.275 22 F CB -0.154 38.589 39.000 -0.428 0.000 1.008 22 F HN -0.043 nan 8.300 nan 0.000 0.480 23 L N 0.367 121.262 121.223 -0.546 0.000 2.265 23 L HA -0.093 4.319 4.340 0.121 0.000 0.215 23 L C 1.729 178.394 176.870 -0.342 0.000 1.117 23 L CA 1.358 55.825 54.840 -0.623 0.000 0.782 23 L CB -1.188 40.269 42.059 -1.003 0.000 0.914 23 L HN 0.032 nan 8.230 nan 0.000 0.441 24 R N -1.397 118.981 120.500 -0.203 0.000 2.426 24 R HA 0.222 4.634 4.340 0.121 0.000 0.263 24 R C 0.072 176.296 176.300 -0.127 0.000 0.961 24 R CA 0.006 56.048 56.100 -0.097 0.000 1.086 24 R CB 0.033 30.321 30.300 -0.021 0.000 1.186 24 R HN 0.079 nan 8.270 nan 0.000 0.537 25 S N 0.039 115.613 115.700 -0.211 0.000 2.549 25 S HA 0.326 4.868 4.470 0.121 0.000 0.297 25 S C -1.908 172.632 174.600 -0.100 0.000 1.115 25 S CA -1.456 56.671 58.200 -0.121 0.000 1.059 25 S CB 1.928 65.090 63.200 -0.064 0.000 1.046 25 S HN -0.081 nan 8.310 nan 0.000 0.506 26 P HA -0.187 nan 4.420 nan 0.000 0.215 26 P C 1.660 178.962 177.300 0.003 0.000 1.157 26 P CA 1.004 64.097 63.100 -0.011 0.000 0.868 26 P CB 0.053 31.769 31.700 0.027 0.000 0.788 27 E N -0.767 119.468 120.200 0.058 0.000 2.160 27 E HA -0.151 4.272 4.350 0.121 0.000 0.195 27 E C 1.206 177.867 176.600 0.101 0.000 0.991 27 E CA 1.797 58.271 56.400 0.124 0.000 0.810 27 E CB -1.513 28.320 29.700 0.220 0.000 0.742 27 E HN 0.220 nan 8.360 nan 0.000 0.466 28 T N 1.198 115.701 114.554 -0.085 0.000 2.866 28 T HA -0.085 4.337 4.350 0.121 0.000 0.250 28 T C 1.676 176.092 174.700 -0.473 0.000 1.033 28 T CA 0.788 62.696 62.100 -0.321 0.000 1.145 28 T CB -0.152 68.287 68.868 -0.715 0.000 0.866 28 T HN 0.134 nan 8.240 nan 0.000 0.434 29 E N 1.787 121.790 120.200 -0.328 0.000 2.147 29 E HA -0.224 4.198 4.350 0.121 0.000 0.199 29 E C 2.371 178.837 176.600 -0.223 0.000 1.005 29 E CA 1.490 57.724 56.400 -0.276 0.000 0.810 29 E CB -0.320 29.279 29.700 -0.169 0.000 0.736 29 E HN 0.435 nan 8.360 nan 0.000 0.460 30 A N 0.559 123.310 122.820 -0.114 0.000 1.917 30 A HA -0.208 4.185 4.320 0.121 0.000 0.219 30 A C 1.994 179.590 177.584 0.020 0.000 1.182 30 A CA 2.022 54.051 52.037 -0.014 0.000 0.633 30 A CB -0.920 18.115 19.000 0.059 0.000 0.819 30 A HN 0.509 nan 8.150 nan 0.000 0.448 31 F N -1.578 118.346 119.950 -0.044 0.000 2.446 31 F HA 0.201 4.800 4.527 0.120 0.000 0.292 31 F C 1.782 177.523 175.800 -0.097 0.000 1.096 31 F CA 0.630 58.604 58.000 -0.043 0.000 1.438 31 F CB -0.676 38.312 39.000 -0.019 0.000 1.107 31 F HN -0.065 nan 8.300 nan 0.000 0.546 32 V N 1.882 121.206 119.914 -0.983 0.000 2.287 32 V HA -0.280 3.912 4.120 0.121 0.000 0.248 32 V C 2.683 178.608 176.094 -0.282 0.000 1.053 32 V CA 2.151 64.030 62.300 -0.701 0.000 1.027 32 V CB -0.688 30.739 31.823 -0.661 0.000 0.646 32 V HN 0.339 nan 8.190 nan 0.000 0.447 33 R N 0.529 120.904 120.500 -0.208 0.000 2.261 33 R HA -0.119 4.293 4.340 0.121 0.000 0.236 33 R C 1.061 177.340 176.300 -0.036 0.000 1.141 33 R CA 1.071 57.112 56.100 -0.099 0.000 1.001 33 R CB -0.525 29.729 30.300 -0.076 0.000 0.866 33 R HN 0.546 nan 8.270 nan 0.000 0.468 34 N N 0.338 119.038 118.700 -0.000 0.000 2.279 34 N HA 0.145 4.957 4.740 0.121 0.000 0.226 34 N C 0.033 175.604 175.510 0.103 0.000 1.126 34 N CA 0.101 53.185 53.050 0.057 0.000 0.846 34 N CB 0.386 38.925 38.487 0.087 0.000 1.050 34 N HN 0.096 nan 8.380 nan 0.000 0.502 35 L N 0.207 121.477 121.223 0.078 0.000 2.431 35 L HA 0.281 4.694 4.340 0.121 0.000 0.260 35 L C 1.329 178.273 176.870 0.122 0.000 1.098 35 L CA -0.805 54.128 54.840 0.155 0.000 0.800 35 L CB 0.732 42.843 42.059 0.088 0.000 1.210 35 L HN -0.018 nan 8.230 nan 0.000 0.465 36 D N -0.650 119.856 120.400 0.176 0.000 2.323 36 D HA -0.042 4.670 4.640 0.121 0.000 0.209 36 D C 0.542 176.880 176.300 0.063 0.000 0.973 36 D CA 0.453 54.515 54.000 0.104 0.000 0.874 36 D CB 0.205 41.067 40.800 0.103 0.000 0.930 36 D HN 0.465 nan 8.370 nan 0.000 0.521 37 R N -0.364 120.175 120.500 0.066 0.000 2.810 37 R HA 0.494 4.907 4.340 0.121 0.000 0.266 37 R C -3.164 173.109 176.300 -0.044 0.000 1.061 37 R CA -1.363 54.727 56.100 -0.018 0.000 0.943 37 R CB -0.364 29.899 30.300 -0.061 0.000 1.237 37 R HN -0.266 nan 8.270 nan 0.000 0.459 38 P HA 0.233 nan 4.420 nan 0.000 0.271 38 P C -2.477 174.821 177.300 -0.002 0.000 1.238 38 P CA -0.844 62.229 63.100 -0.045 0.000 0.794 38 P CB -0.334 31.364 31.700 -0.002 0.000 0.959 39 P HA 0.228 nan 4.420 nan 0.000 0.281 39 P C -0.891 176.596 177.300 0.312 0.000 1.249 39 P CA -0.347 62.812 63.100 0.099 0.000 0.810 39 P CB 0.515 32.199 31.700 -0.026 0.000 1.008 40 Q N 1.406 121.467 119.800 0.436 0.000 2.340 40 Q HA 0.467 4.879 4.340 0.121 0.000 0.259 40 Q C -0.812 175.385 176.000 0.328 0.000 0.964 40 Q CA -0.379 55.643 55.803 0.365 0.000 0.900 40 Q CB 0.774 29.658 28.738 0.243 0.000 1.228 40 Q HN 0.254 nan 8.270 nan 0.000 0.449 41 M N 7.741 127.521 119.600 0.300 0.000 3.117 41 M HA 0.368 4.921 4.480 0.121 0.000 0.292 41 M C -2.353 173.992 176.300 0.075 0.000 1.357 41 M CA -1.901 53.529 55.300 0.217 0.000 1.463 41 M CB 0.991 33.729 32.600 0.230 0.000 1.105 41 M HN 0.350 nan 8.290 nan 0.000 0.553 42 P HA 0.361 nan 4.420 nan 0.000 0.266 42 P C 0.839 178.212 177.300 0.121 0.000 1.087 42 P CA 0.314 63.434 63.100 0.033 0.000 1.066 42 P CB 0.276 32.040 31.700 0.107 0.000 1.154 43 A N -0.005 122.926 122.820 0.185 0.000 2.019 43 A HA -0.140 4.252 4.320 0.121 0.000 0.219 43 A C 2.036 179.818 177.584 0.329 0.000 1.164 43 A CA 1.541 53.712 52.037 0.223 0.000 0.644 43 A CB -1.404 17.493 19.000 -0.172 0.000 0.805 43 A HN 0.002 nan 8.150 nan 0.000 0.449 44 M N -0.979 118.856 119.600 0.392 0.000 2.159 44 M HA -0.094 4.459 4.480 0.121 0.000 0.263 44 M C 2.112 178.723 176.300 0.518 0.000 1.063 44 M CA 1.655 57.306 55.300 0.585 0.000 1.110 44 M CB -1.032 31.949 32.600 0.636 0.000 1.374 44 M HN 0.479 nan 8.290 nan 0.000 0.411 45 R N -0.378 120.219 120.500 0.161 0.000 2.115 45 R HA -0.049 4.364 4.340 0.121 0.000 0.226 45 R C 1.850 178.099 176.300 -0.086 0.000 1.100 45 R CA 1.379 57.415 56.100 -0.107 0.000 0.980 45 R CB -0.468 29.501 30.300 -0.551 0.000 0.875 45 R HN 0.272 nan 8.270 nan 0.000 0.445 46 F N -1.149 118.915 119.950 0.190 0.000 2.293 46 F HA -0.042 4.559 4.527 0.123 0.000 0.297 46 F C 2.058 178.017 175.800 0.265 0.000 1.089 46 F CA 0.528 58.668 58.000 0.233 0.000 1.377 46 F CB -0.036 39.062 39.000 0.165 0.000 1.051 46 F HN -0.167 nan 8.300 nan 0.000 0.511 47 V N -0.561 119.586 119.914 0.388 0.000 2.323 47 V HA -0.296 3.896 4.120 0.121 0.000 0.244 47 V C 2.053 178.275 176.094 0.213 0.000 1.041 47 V CA 1.712 64.223 62.300 0.351 0.000 1.025 47 V CB -0.995 31.099 31.823 0.452 0.000 0.656 47 V HN 0.359 nan 8.190 nan 0.000 0.451 48 Y N 1.310 121.469 120.300 -0.236 0.000 1.977 48 Y HA -0.335 4.287 4.550 0.120 0.000 0.264 48 Y C 2.226 178.016 175.900 -0.184 0.000 1.167 48 Y CA 2.019 59.603 58.100 -0.861 0.000 1.102 48 Y CB -0.915 37.227 38.460 -0.531 0.000 0.948 48 Y HN 0.148 nan 8.280 nan 0.000 0.489 49 L N -0.953 120.008 121.223 -0.436 0.000 2.081 49 L HA -0.278 4.135 4.340 0.121 0.000 0.212 49 L C 2.456 179.128 176.870 -0.331 0.000 1.080 49 L CA 1.896 56.380 54.840 -0.593 0.000 0.754 49 L CB -0.909 40.922 42.059 -0.379 0.000 0.893 49 L HN 0.438 nan 8.230 nan 0.000 0.433 50 Y N -0.302 120.001 120.300 0.004 0.000 2.207 50 Y HA -0.345 4.277 4.550 0.121 0.000 0.287 50 Y C 2.562 178.469 175.900 0.012 0.000 1.156 50 Y CA 1.834 60.037 58.100 0.171 0.000 1.182 50 Y CB -0.246 38.356 38.460 0.237 0.000 0.979 50 Y HN 0.205 nan 8.280 nan 0.000 0.521 51 C N -0.859 118.517 119.300 0.126 0.000 2.486 51 C HA -0.074 4.459 4.460 0.121 0.000 0.279 51 C C 2.611 177.477 174.990 -0.207 0.000 1.302 51 C CA 0.482 59.539 59.018 0.065 0.000 1.720 51 C CB -1.421 26.535 27.740 0.360 0.000 2.030 51 C HN 0.692 nan 8.230 nan 0.000 0.490 52 L N 0.992 122.060 121.223 -0.258 0.000 2.051 52 L HA -0.195 4.217 4.340 0.121 0.000 0.214 52 L C 2.413 179.127 176.870 -0.259 0.000 1.076 52 L CA 2.067 56.748 54.840 -0.264 0.000 0.758 52 L CB -0.914 40.925 42.059 -0.365 0.000 0.890 52 L HN 0.431 nan 8.230 nan 0.000 0.433 53 C N -0.785 118.324 119.300 -0.318 0.000 2.508 53 C HA -0.115 4.418 4.460 0.121 0.000 0.280 53 C C 2.722 177.568 174.990 -0.240 0.000 1.262 53 C CA 0.886 59.728 59.018 -0.293 0.000 1.706 53 C CB -0.670 26.858 27.740 -0.352 0.000 2.078 53 C HN 0.599 nan 8.230 nan 0.000 0.480 54 K N 0.461 120.675 120.400 -0.309 0.000 2.071 54 K HA -0.323 4.069 4.320 0.121 0.000 0.217 54 K C 2.079 178.604 176.600 -0.126 0.000 1.054 54 K CA 2.215 58.358 56.287 -0.241 0.000 0.937 54 K CB -0.256 32.087 32.500 -0.263 0.000 0.719 54 K HN 0.600 nan 8.250 nan 0.000 0.454 55 Q N -0.071 119.654 119.800 -0.125 0.000 2.061 55 Q HA -0.172 4.241 4.340 0.121 0.000 0.204 55 Q C 2.220 178.293 176.000 0.121 0.000 0.984 55 Q CA 1.945 57.726 55.803 -0.036 0.000 0.846 55 Q CB -0.194 28.478 28.738 -0.110 0.000 0.902 55 Q HN 0.422 nan 8.270 nan 0.000 0.421 56 I N 1.174 121.785 120.570 0.068 0.000 2.315 56 I HA -0.298 3.945 4.170 0.121 0.000 0.248 56 I C 2.823 178.757 176.117 -0.305 0.000 1.117 56 I CA 1.327 62.636 61.300 0.015 0.000 1.404 56 I CB -0.535 37.411 38.000 -0.090 0.000 1.071 56 I HN 0.347 nan 8.210 nan 0.000 0.419 57 Q N 1.387 121.079 119.800 -0.179 0.000 2.084 57 Q HA -0.250 4.163 4.340 0.121 0.000 0.202 57 Q C 1.769 177.713 176.000 -0.093 0.000 0.978 57 Q CA 1.448 57.149 55.803 -0.171 0.000 0.844 57 Q CB -0.549 28.115 28.738 -0.123 0.000 0.898 57 Q HN 0.463 nan 8.270 nan 0.000 0.426 58 E N 0.092 120.292 120.200 -0.000 0.000 2.526 58 E HA -0.136 4.287 4.350 0.121 0.000 0.205 58 E C 0.161 176.856 176.600 0.157 0.000 1.104 58 E CA 0.713 57.149 56.400 0.060 0.000 0.899 58 E CB 0.013 29.754 29.700 0.068 0.000 0.838 58 E HN 0.651 nan 8.360 nan 0.000 0.564 59 F N -2.603 117.333 119.950 -0.023 0.000 3.083 59 F HA 0.211 4.809 4.527 0.119 0.000 0.355 59 F C 0.652 176.448 175.800 -0.008 0.000 1.194 59 F CA 0.218 58.210 58.000 -0.013 0.000 1.027 59 F CB 0.064 39.056 39.000 -0.013 0.000 1.386 59 F HN -0.017 nan 8.300 nan 0.000 0.513 60 S N -1.295 114.146 115.700 -0.432 0.000 2.817 60 S HA 0.567 5.109 4.470 0.121 0.000 0.262 60 S C 1.498 175.986 174.600 -0.186 0.000 1.051 60 S CA 0.377 58.338 58.200 -0.399 0.000 1.185 60 S CB 0.362 63.191 63.200 -0.619 0.000 1.152 60 S HN 1.332 nan 8.310 nan 0.000 0.653 61 G N 2.472 111.198 108.800 -0.123 0.000 4.148 61 G HA2 -0.429 3.604 3.960 0.121 0.000 0.221 61 G HA3 -0.429 3.604 3.960 0.121 0.000 0.221 61 G C 0.103 174.968 174.900 -0.058 0.000 1.373 61 G CA 0.542 45.603 45.100 -0.064 0.000 0.940 61 G HN 0.927 nan 8.290 nan 0.000 0.610 62 E N 2.500 122.662 120.200 -0.062 0.000 3.089 62 E HA 0.225 4.647 4.350 0.121 0.000 0.226 62 E C 1.389 177.970 176.600 -0.032 0.000 1.083 62 E CA 1.353 57.738 56.400 -0.026 0.000 0.938 62 E CB -0.398 29.286 29.700 -0.028 0.000 0.942 62 E HN 0.834 nan 8.360 nan 0.000 0.549 63 T N 0.642 115.189 114.554 -0.012 0.000 3.214 63 T HA 0.296 4.719 4.350 0.121 0.000 0.264 63 T C 1.451 176.135 174.700 -0.026 0.000 1.012 63 T CA -0.047 62.036 62.100 -0.028 0.000 0.901 63 T CB 0.643 69.492 68.868 -0.031 0.000 1.070 63 T HN 0.313 nan 8.240 nan 0.000 0.561 64 G N 1.338 110.139 108.800 0.002 0.000 2.459 64 G HA2 -0.144 3.889 3.960 0.121 0.000 0.217 64 G HA3 -0.144 3.889 3.960 0.121 0.000 0.217 64 G C 1.008 175.578 174.900 -0.550 0.000 1.183 64 G CA 0.689 45.743 45.100 -0.077 0.000 0.776 64 G HN 0.491 nan 8.290 nan 0.000 0.552 65 F N 0.972 120.444 119.950 -0.796 0.000 2.091 65 F HA -0.205 4.396 4.527 0.123 0.000 0.299 65 F C 2.787 178.430 175.800 -0.262 0.000 1.103 65 F CA 1.886 59.482 58.000 -0.673 0.000 1.228 65 F CB -0.378 38.420 39.000 -0.337 0.000 0.984 65 F HN 0.210 nan 8.300 nan 0.000 0.477 66 C N 0.489 119.802 119.300 0.023 0.000 2.457 66 C HA -0.140 4.392 4.460 0.121 0.000 0.278 66 C C 2.532 177.531 174.990 0.015 0.000 1.309 66 C CA 1.006 60.021 59.018 -0.005 0.000 1.735 66 C CB -1.103 26.508 27.740 -0.215 0.000 1.992 66 C HN 0.524 nan 8.230 nan 0.000 0.493 67 D N 0.139 120.515 120.400 -0.039 0.000 2.104 67 D HA -0.167 4.546 4.640 0.121 0.000 0.194 67 D C 1.820 178.093 176.300 -0.045 0.000 0.994 67 D CA 1.326 55.314 54.000 -0.020 0.000 0.830 67 D CB -0.526 40.269 40.800 -0.009 0.000 0.959 67 D HN 0.478 nan 8.370 nan 0.000 0.452 68 F N 1.951 121.767 119.950 -0.224 0.000 2.091 68 F HA -0.263 4.337 4.527 0.122 0.000 0.299 68 F C 2.408 178.085 175.800 -0.204 0.000 1.103 68 F CA 1.126 58.998 58.000 -0.213 0.000 1.228 68 F CB -0.369 38.465 39.000 -0.277 0.000 0.984 68 F HN -0.236 nan 8.300 nan 0.000 0.477 69 V N 0.203 120.045 119.914 -0.120 0.000 2.282 69 V HA -0.386 3.807 4.120 0.121 0.000 0.249 69 V C 2.470 178.483 176.094 -0.134 0.000 1.057 69 V CA 2.287 64.524 62.300 -0.105 0.000 1.032 69 V CB -1.328 30.548 31.823 0.088 0.000 0.645 69 V HN 0.533 nan 8.190 nan 0.000 0.447 70 S N 0.966 116.632 115.700 -0.057 0.000 2.382 70 S HA -0.221 4.322 4.470 0.121 0.000 0.228 70 S C 2.113 176.627 174.600 -0.142 0.000 1.027 70 S CA 1.486 59.641 58.200 -0.075 0.000 0.991 70 S CB -0.822 62.378 63.200 0.000 0.000 0.823 70 S HN 0.764 nan 8.310 nan 0.000 0.469 71 S N 2.142 117.711 115.700 -0.219 0.000 2.440 71 S HA -0.047 4.495 4.470 0.121 0.000 0.238 71 S C 1.433 175.872 174.600 -0.267 0.000 1.010 71 S CA 0.801 58.846 58.200 -0.258 0.000 0.972 71 S CB -0.715 62.263 63.200 -0.370 0.000 0.774 71 S HN 0.350 nan 8.310 nan 0.000 0.501 72 L N 1.840 122.888 121.223 -0.292 0.000 2.610 72 L HA 0.362 4.774 4.340 0.121 0.000 0.232 72 L C 0.695 177.485 176.870 -0.134 0.000 1.149 72 L CA 0.205 54.913 54.840 -0.220 0.000 0.872 72 L CB -0.916 41.014 42.059 -0.215 0.000 0.992 72 L HN 0.566 nan 8.230 nan 0.000 0.447 82 P HA 0.597 nan 4.420 nan 0.000 0.297 82 P C 0.275 177.572 177.300 -0.006 0.000 1.307 82 P CA -0.267 62.840 63.100 0.011 0.000 0.773 82 P CB 0.973 32.665 31.700 -0.014 0.000 1.265 83 S N -0.775 114.920 115.700 -0.007 0.000 2.593 83 S HA 0.080 4.622 4.470 0.121 0.000 0.269 83 S C 1.558 176.104 174.600 -0.089 0.000 1.334 83 S CA -0.758 57.437 58.200 -0.009 0.000 1.015 83 S CB -0.008 63.203 63.200 0.019 0.000 0.912 83 S HN 0.385 nan 8.310 nan 0.000 0.541 84 L N 0.687 121.853 121.223 -0.096 0.000 2.189 84 L HA -0.149 4.263 4.340 0.121 0.000 0.214 84 L C 2.595 179.184 176.870 -0.468 0.000 1.097 84 L CA 1.765 56.437 54.840 -0.280 0.000 0.764 84 L CB -0.793 41.141 42.059 -0.209 0.000 0.900 84 L HN 0.861 nan 8.230 nan 0.000 0.436 85 K N -0.403 119.862 120.400 -0.225 0.000 2.116 85 K HA -0.078 4.314 4.320 0.121 0.000 0.203 85 K C 2.251 178.889 176.600 0.064 0.000 1.052 85 K CA 0.988 57.225 56.287 -0.082 0.000 0.952 85 K CB 0.231 32.802 32.500 0.118 0.000 0.729 85 K HN 0.163 nan 8.250 nan 0.000 0.446 86 S N 1.391 117.102 115.700 0.019 0.000 2.378 86 S HA -0.207 4.336 4.470 0.121 0.000 0.221 86 S C 1.880 176.483 174.600 0.005 0.000 1.037 86 S CA 1.677 59.902 58.200 0.041 0.000 1.069 86 S CB -0.468 62.723 63.200 -0.016 0.000 1.006 86 S HN 0.232 nan 8.310 nan 0.000 0.423 87 I N 0.408 120.902 120.570 -0.127 0.000 2.087 87 I HA -0.313 3.929 4.170 0.121 0.000 0.240 87 I C 2.299 178.323 176.117 -0.155 0.000 1.054 87 I CA 2.068 63.249 61.300 -0.200 0.000 1.311 87 I CB -0.624 37.138 38.000 -0.397 0.000 1.024 87 I HN 0.239 nan 8.210 nan 0.000 0.402 88 Y N 0.247 120.347 120.300 -0.333 0.000 2.133 88 Y HA -0.343 4.279 4.550 0.120 0.000 0.279 88 Y C 2.172 177.830 175.900 -0.403 0.000 1.209 88 Y CA 1.883 59.765 58.100 -0.364 0.000 1.152 88 Y CB -0.516 37.643 38.460 -0.502 0.000 0.961 88 Y HN 0.158 nan 8.280 nan 0.000 0.512 89 W N -0.743 120.552 121.300 -0.009 0.000 2.441 89 W HA 0.032 4.766 4.660 0.123 0.000 0.302 89 W C 2.755 179.201 176.519 -0.122 0.000 1.191 89 W CA 1.267 58.579 57.345 -0.054 0.000 1.327 89 W CB -1.019 28.456 29.460 0.025 0.000 1.128 89 W HN 0.106 nan 8.180 nan 0.000 0.522 90 G N 0.998 109.840 108.800 0.071 0.000 2.649 90 G HA2 -0.328 3.705 3.960 0.121 0.000 0.220 90 G HA3 -0.328 3.705 3.960 0.121 0.000 0.220 90 G C 1.394 176.233 174.900 -0.102 0.000 1.189 90 G CA 1.509 46.590 45.100 -0.032 0.000 0.777 90 G HN 0.228 nan 8.290 nan 0.000 0.602 91 L N -0.095 121.018 121.223 -0.182 0.000 2.376 91 L HA 0.018 4.431 4.340 0.121 0.000 0.219 91 L C 3.004 179.727 176.870 -0.245 0.000 1.133 91 L CA 0.481 55.198 54.840 -0.205 0.000 0.816 91 L CB -0.151 41.824 42.059 -0.139 0.000 0.933 91 L HN 0.230 nan 8.230 nan 0.000 0.449 92 Q N -0.060 119.534 119.800 -0.343 0.000 2.269 92 Q HA -0.102 4.311 4.340 0.121 0.000 0.201 92 Q C 1.082 177.035 176.000 -0.077 0.000 0.946 92 Q CA 0.916 56.524 55.803 -0.325 0.000 0.877 92 Q CB 0.342 28.718 28.738 -0.603 0.000 0.963 92 Q HN 0.528 nan 8.270 nan 0.000 0.472 93 E N -0.132 120.061 120.200 -0.011 0.000 2.451 93 E HA 0.241 4.664 4.350 0.121 0.000 0.194 93 E C -0.534 176.057 176.600 -0.016 0.000 1.027 93 E CA -0.376 56.055 56.400 0.051 0.000 0.914 93 E CB 0.767 30.525 29.700 0.097 0.000 1.054 93 E HN 0.135 nan 8.360 nan 0.000 0.461 94 A N 0.573 123.355 122.820 -0.064 0.000 2.294 94 A HA 0.432 4.825 4.320 0.121 0.000 0.330 94 A C 0.310 177.843 177.584 -0.084 0.000 1.133 94 A CA -0.600 51.384 52.037 -0.088 0.000 0.836 94 A CB 0.895 19.812 19.000 -0.138 0.000 1.190 94 A HN 0.144 nan 8.150 nan 0.000 0.492 95 T N -0.833 113.677 114.554 -0.075 0.000 2.918 95 T HA 0.114 4.536 4.350 0.121 0.000 0.302 95 T C 0.439 175.065 174.700 -0.124 0.000 1.045 95 T CA 0.218 62.273 62.100 -0.073 0.000 1.114 95 T CB 0.393 69.238 68.868 -0.039 0.000 0.965 95 T HN 0.488 nan 8.240 nan 0.000 0.540 96 D N 1.224 121.523 120.400 -0.169 0.000 2.221 96 D HA -0.100 4.613 4.640 0.121 0.000 0.204 96 D C 2.019 178.180 176.300 -0.233 0.000 0.982 96 D CA 1.085 54.903 54.000 -0.304 0.000 0.857 96 D CB 0.166 40.613 40.800 -0.589 0.000 0.934 96 D HN 0.802 nan 8.370 nan 0.000 0.475 97 E N 0.310 120.451 120.200 -0.098 0.000 2.285 97 E HA -0.120 4.302 4.350 0.121 0.000 0.194 97 E C 1.842 178.414 176.600 -0.048 0.000 0.997 97 E CA 0.409 56.791 56.400 -0.031 0.000 0.845 97 E CB -0.477 29.241 29.700 0.030 0.000 0.782 97 E HN 0.433 nan 8.360 nan 0.000 0.491 98 Q N 0.673 120.450 119.800 -0.037 0.000 2.123 98 Q HA 0.034 4.446 4.340 0.121 0.000 0.199 98 Q C 2.256 178.182 176.000 -0.123 0.000 0.966 98 Q CA 0.804 56.636 55.803 0.049 0.000 0.845 98 Q CB -0.022 28.776 28.738 0.101 0.000 0.907 98 Q HN 0.187 nan 8.270 nan 0.000 0.439 99 R N -0.258 120.091 120.500 -0.251 0.000 2.091 99 R HA -0.137 4.276 4.340 0.121 0.000 0.238 99 R C 2.481 178.624 176.300 -0.262 0.000 1.136 99 R CA 1.795 57.641 56.100 -0.423 0.000 0.959 99 R CB -0.436 29.666 30.300 -0.331 0.000 0.856 99 R HN 0.228 nan 8.270 nan 0.000 0.437 100 T N -0.664 113.754 114.554 -0.227 0.000 3.043 100 T HA 0.013 4.435 4.350 0.121 0.000 0.263 100 T C 1.835 176.396 174.700 -0.232 0.000 1.094 100 T CA 0.593 62.524 62.100 -0.281 0.000 1.127 100 T CB 0.046 68.673 68.868 -0.401 0.000 0.905 100 T HN -0.006 nan 8.240 nan 0.000 0.490 101 V N 1.717 121.506 119.914 -0.207 0.000 2.392 101 V HA -0.095 4.097 4.120 0.121 0.000 0.249 101 V C 2.715 178.676 176.094 -0.222 0.000 1.059 101 V CA 1.638 63.786 62.300 -0.253 0.000 1.051 101 V CB -0.743 30.793 31.823 -0.478 0.000 0.658 101 V HN 0.488 nan 8.190 nan 0.000 0.455 102 L N -0.812 120.291 121.223 -0.200 0.000 2.027 102 L HA -0.195 4.218 4.340 0.121 0.000 0.206 102 L C 2.652 179.692 176.870 0.283 0.000 1.074 102 L CA 1.658 56.527 54.840 0.047 0.000 0.745 102 L CB -0.695 41.355 42.059 -0.016 0.000 0.898 102 L HN 0.389 nan 8.230 nan 0.000 0.433 103 C N -0.975 118.413 119.300 0.147 0.000 2.440 103 C HA -0.120 4.413 4.460 0.121 0.000 0.278 103 C C 3.108 178.100 174.990 0.003 0.000 1.295 103 C CA 0.906 59.997 59.018 0.122 0.000 1.738 103 C CB -0.672 27.097 27.740 0.048 0.000 1.987 103 C HN 0.495 nan 8.230 nan 0.000 0.492 104 S N -0.234 115.345 115.700 -0.203 0.000 2.370 104 S HA -0.190 4.352 4.470 0.121 0.000 0.226 104 S C 1.495 175.637 174.600 -0.765 0.000 1.033 104 S CA 1.535 59.364 58.200 -0.618 0.000 1.011 104 S CB -0.546 61.932 63.200 -1.203 0.000 0.852 104 S HN 0.688 nan 8.310 nan 0.000 0.457 105 Y N 1.273 121.315 120.300 -0.431 0.000 2.114 105 Y HA -0.197 4.425 4.550 0.120 0.000 0.282 105 Y C 2.568 178.460 175.900 -0.013 0.000 1.165 105 Y CA 1.279 59.352 58.100 -0.045 0.000 1.148 105 Y CB -0.611 38.014 38.460 0.275 0.000 0.972 105 Y HN 0.050 nan 8.280 nan 0.000 0.504 106 V N 0.009 120.027 119.914 0.173 0.000 2.343 106 V HA -0.262 3.930 4.120 0.121 0.000 0.247 106 V C 2.389 178.471 176.094 -0.020 0.000 1.051 106 V CA 2.083 64.411 62.300 0.047 0.000 1.036 106 V CB -0.491 31.346 31.823 0.023 0.000 0.654 106 V HN 0.430 nan 8.190 nan 0.000 0.451 107 E N 1.061 121.232 120.200 -0.048 0.000 2.038 107 E HA -0.225 4.197 4.350 0.121 0.000 0.195 107 E C 2.394 178.974 176.600 -0.033 0.000 1.000 107 E CA 2.110 58.474 56.400 -0.061 0.000 0.803 107 E CB -0.264 29.412 29.700 -0.040 0.000 0.750 107 E HN 0.700 nan 8.360 nan 0.000 0.448 108 S N -0.058 115.614 115.700 -0.047 0.000 2.515 108 S HA -0.094 4.449 4.470 0.121 0.000 0.231 108 S C 2.044 176.667 174.600 0.039 0.000 0.987 108 S CA 0.915 59.115 58.200 0.000 0.000 0.936 108 S CB -0.334 62.875 63.200 0.015 0.000 0.766 108 S HN 0.285 nan 8.310 nan 0.000 0.528 109 M N 2.527 122.149 119.600 0.037 0.000 2.476 109 M HA 0.009 4.562 4.480 0.121 0.000 0.262 109 M C 0.729 177.044 176.300 0.025 0.000 1.079 109 M CA 1.307 56.634 55.300 0.044 0.000 1.104 109 M CB -0.043 32.579 32.600 0.037 0.000 1.409 109 M HN 0.530 nan 8.290 nan 0.000 0.467 110 T N -3.260 111.301 114.554 0.010 0.000 3.533 110 T HA 0.305 4.727 4.350 0.121 0.000 0.275 110 T C 0.754 175.574 174.700 0.199 0.000 1.000 110 T CA -0.716 61.407 62.100 0.038 0.000 1.015 110 T CB 0.222 68.946 68.868 -0.239 0.000 1.153 110 T HN 0.270 nan 8.240 nan 0.000 0.504 111 R N 1.136 121.743 120.500 0.178 0.000 2.041 111 R HA 0.236 4.648 4.340 0.121 0.000 0.221 111 R C 2.236 178.686 176.300 0.251 0.000 1.196 111 R CA 1.212 57.433 56.100 0.202 0.000 0.969 111 R CB -0.640 29.709 30.300 0.083 0.000 0.858 111 R HN 0.453 nan 8.270 nan 0.000 0.444 112 G N 0.765 109.658 108.800 0.155 0.000 3.210 112 G HA2 -0.057 3.975 3.960 0.121 0.000 0.220 112 G HA3 -0.057 3.975 3.960 0.121 0.000 0.220 112 G C 0.912 175.880 174.900 0.113 0.000 1.200 112 G CA -0.185 44.982 45.100 0.112 0.000 0.834 112 G HN 0.315 nan 8.290 nan 0.000 0.524 113 Q N 0.403 120.317 119.800 0.190 0.000 2.123 113 Q HA 0.062 4.474 4.340 0.121 0.000 0.193 113 Q C 1.313 177.317 176.000 0.007 0.000 0.981 113 Q CA 0.402 56.292 55.803 0.146 0.000 0.833 113 Q CB -1.000 27.893 28.738 0.258 0.000 0.914 113 Q HN 0.259 nan 8.270 nan 0.000 0.484 114 S N 1.644 117.254 115.700 -0.150 0.000 4.235 114 S HA -0.239 4.303 4.470 0.121 0.000 0.191 114 S C 0.444 174.880 174.600 -0.273 0.000 0.553 114 S CA 1.381 59.212 58.200 -0.615 0.000 1.319 114 S CB -0.865 61.751 63.200 -0.973 0.000 1.952 114 S HN 0.607 nan 8.310 nan 0.000 0.332 115 E N 1.118 121.237 120.200 -0.134 0.000 4.292 115 E HA -0.162 4.260 4.350 0.121 0.000 0.420 115 E C -0.397 176.225 176.600 0.037 0.000 0.513 115 E CA 0.684 57.060 56.400 -0.041 0.000 1.531 115 E CB -1.382 28.290 29.700 -0.046 0.000 2.002 115 E HN 1.005 nan 8.360 nan 0.000 0.272 116 N N 0.340 119.102 118.700 0.103 0.000 2.473 116 N HA 0.393 5.205 4.740 0.121 0.000 0.291 116 N C 1.050 176.664 175.510 0.174 0.000 1.083 116 N CA -0.605 52.530 53.050 0.142 0.000 0.951 116 N CB 1.292 39.880 38.487 0.167 0.000 1.164 116 N HN -0.050 nan 8.380 nan 0.000 0.480 117 L N 0.830 122.135 121.223 0.136 0.000 2.217 117 L HA -0.087 4.325 4.340 0.121 0.000 0.211 117 L C 2.443 179.397 176.870 0.140 0.000 1.107 117 L CA 0.663 55.578 54.840 0.125 0.000 0.783 117 L CB -0.256 41.864 42.059 0.102 0.000 0.919 117 L HN 0.771 nan 8.230 nan 0.000 0.442 118 M N -0.641 119.042 119.600 0.139 0.000 2.108 118 M HA -0.329 4.224 4.480 0.121 0.000 0.257 118 M C 2.029 178.372 176.300 0.071 0.000 1.071 118 M CA 2.009 57.367 55.300 0.097 0.000 1.093 118 M CB -0.605 32.044 32.600 0.080 0.000 1.345 118 M HN 0.317 nan 8.290 nan 0.000 0.403 119 W N 0.720 122.001 121.300 -0.032 0.000 2.381 119 W HA -0.188 4.551 4.660 0.132 0.000 0.301 119 W C 1.899 178.327 176.519 -0.152 0.000 1.205 119 W CA 2.068 59.349 57.345 -0.107 0.000 1.285 119 W CB -0.746 28.676 29.460 -0.063 0.000 1.133 119 W HN 0.324 nan 8.180 nan 0.000 0.521 120 D N 0.110 120.645 120.400 0.226 0.000 2.084 120 D HA -0.170 4.542 4.640 0.121 0.000 0.196 120 D C 2.212 178.546 176.300 0.056 0.000 0.985 120 D CA 1.749 55.823 54.000 0.124 0.000 0.826 120 D CB -0.533 40.326 40.800 0.099 0.000 0.978 120 D HN 0.089 nan 8.370 nan 0.000 0.456 121 I N 0.537 121.150 120.570 0.071 0.000 2.068 121 I HA -0.311 3.931 4.170 0.121 0.000 0.238 121 I C 2.339 178.493 176.117 0.062 0.000 1.046 121 I CA 0.983 62.338 61.300 0.091 0.000 1.306 121 I CB -0.397 37.685 38.000 0.137 0.000 1.023 121 I HN 0.029 nan 8.210 nan 0.000 0.399 122 L N 0.083 121.299 121.223 -0.012 0.000 2.551 122 L HA -0.178 4.234 4.340 0.121 0.000 0.230 122 L C 2.408 179.145 176.870 -0.223 0.000 1.163 122 L CA 0.962 55.758 54.840 -0.072 0.000 0.826 122 L CB -0.705 41.241 42.059 -0.187 0.000 0.943 122 L HN 0.208 nan 8.230 nan 0.000 0.452 123 R N -0.408 119.955 120.500 -0.229 0.000 2.200 123 R HA 0.014 4.427 4.340 0.121 0.000 0.208 123 R C 0.947 177.182 176.300 -0.108 0.000 1.033 123 R CA -0.149 55.805 56.100 -0.243 0.000 1.000 123 R CB -0.136 30.072 30.300 -0.154 0.000 0.906 123 R HN 0.348 nan 8.270 nan 0.000 0.462 124 N N 1.058 119.728 118.700 -0.051 0.000 2.374 124 N HA -0.115 4.697 4.740 0.121 0.000 0.269 124 N C 0.308 175.764 175.510 -0.089 0.000 1.310 124 N CA 1.286 54.318 53.050 -0.030 0.000 0.877 124 N CB 0.447 38.961 38.487 0.046 0.000 1.096 124 N HN 0.462 nan 8.380 nan 0.000 0.484 125 G N 3.565 112.189 108.800 -0.294 0.000 2.137 125 G HA2 -0.199 3.833 3.960 0.121 0.000 0.237 125 G HA3 -0.199 3.833 3.960 0.121 0.000 0.237 125 G C -0.036 174.729 174.900 -0.226 0.000 1.002 125 G CA -0.241 44.518 45.100 -0.568 0.000 0.702 125 G HN 0.604 nan 8.290 nan 0.000 0.515 126 I N 1.122 121.589 120.570 -0.170 0.000 2.418 126 I HA 0.358 4.601 4.170 0.121 0.000 0.287 126 I C 0.635 176.733 176.117 -0.031 0.000 1.008 126 I CA -1.038 60.202 61.300 -0.100 0.000 1.104 126 I CB 1.579 39.603 38.000 0.041 0.000 1.264 126 I HN -0.024 nan 8.210 nan 0.000 0.438 127 I N 5.134 125.679 120.570 -0.042 0.000 2.483 127 I HA 0.003 4.246 4.170 0.121 0.000 0.291 127 I C 0.968 177.207 176.117 0.202 0.000 1.112 127 I CA 0.476 61.839 61.300 0.105 0.000 1.350 127 I CB 0.394 38.506 38.000 0.186 0.000 1.419 127 I HN 0.539 nan 8.210 nan 0.000 0.523 128 S N 4.170 119.969 115.700 0.164 0.000 2.601 128 S HA 0.172 4.714 4.470 0.121 0.000 0.271 128 S C 1.431 176.122 174.600 0.152 0.000 1.305 128 S CA -0.214 58.097 58.200 0.185 0.000 1.022 128 S CB 1.308 64.608 63.200 0.166 0.000 0.940 128 S HN 0.728 nan 8.310 nan 0.000 0.525 129 S N 3.793 119.570 115.700 0.128 0.000 2.353 129 S HA -0.174 4.368 4.470 0.121 0.000 0.222 129 S C 2.063 176.729 174.600 0.111 0.000 1.035 129 S CA 1.659 59.912 58.200 0.089 0.000 1.025 129 S CB -1.553 61.673 63.200 0.044 0.000 0.902 129 S HN 0.913 nan 8.310 nan 0.000 0.440 130 S N 4.219 119.987 115.700 0.114 0.000 2.392 130 S HA -0.242 4.300 4.470 0.121 0.000 0.225 130 S C 1.703 176.370 174.600 0.112 0.000 1.041 130 S CA 1.585 59.858 58.200 0.121 0.000 1.100 130 S CB -0.871 62.394 63.200 0.108 0.000 1.029 130 S HN 0.803 nan 8.310 nan 0.000 0.424 131 K N 1.655 122.114 120.400 0.097 0.000 2.616 131 K HA 0.180 4.572 4.320 0.121 0.000 0.192 131 K C 1.648 178.290 176.600 0.071 0.000 1.031 131 K CA 0.256 56.588 56.287 0.075 0.000 1.004 131 K CB -0.466 32.072 32.500 0.064 0.000 0.810 131 K HN 0.174 nan 8.250 nan 0.000 0.497 132 L N 1.543 122.820 121.223 0.090 0.000 1.956 132 L HA -0.220 4.192 4.340 0.121 0.000 0.216 132 L C 2.065 178.924 176.870 -0.019 0.000 1.073 132 L CA 1.568 56.455 54.840 0.079 0.000 0.762 132 L CB -0.693 41.432 42.059 0.110 0.000 0.889 132 L HN 0.242 nan 8.230 nan 0.000 0.433 133 L N -1.139 120.019 121.223 -0.109 0.000 1.989 133 L HA -0.190 4.222 4.340 0.121 0.000 0.211 133 L C 2.634 179.409 176.870 -0.159 0.000 1.071 133 L CA 2.128 56.775 54.840 -0.322 0.000 0.749 133 L CB -1.284 40.563 42.059 -0.354 0.000 0.890 133 L HN 0.387 nan 8.230 nan 0.000 0.431 134 S N -1.377 114.278 115.700 -0.074 0.000 2.374 134 S HA -0.253 4.290 4.470 0.121 0.000 0.227 134 S C 2.023 176.615 174.600 -0.013 0.000 1.037 134 S CA 1.866 60.045 58.200 -0.035 0.000 1.024 134 S CB -0.500 62.698 63.200 -0.005 0.000 0.861 134 S HN 0.770 nan 8.310 nan 0.000 0.456 135 T N 0.570 115.128 114.554 0.007 0.000 2.915 135 T HA 0.041 4.464 4.350 0.121 0.000 0.269 135 T C 1.616 176.334 174.700 0.030 0.000 1.071 135 T CA 1.038 63.156 62.100 0.031 0.000 1.132 135 T CB -0.349 68.558 68.868 0.065 0.000 0.878 135 T HN 0.409 nan 8.240 nan 0.000 0.479 136 I N 0.143 120.711 120.570 -0.005 0.000 2.406 136 I HA -0.026 4.216 4.170 0.121 0.000 0.249 136 I C 2.584 178.689 176.117 -0.019 0.000 1.122 136 I CA 0.758 62.052 61.300 -0.011 0.000 1.431 136 I CB -0.089 37.873 38.000 -0.063 0.000 1.087 136 I HN 0.144 nan 8.210 nan 0.000 0.424 137 K N 0.753 121.128 120.400 -0.042 0.000 2.103 137 K HA -0.034 4.358 4.320 0.121 0.000 0.204 137 K C 0.968 177.565 176.600 -0.004 0.000 1.052 137 K CA 1.134 57.404 56.287 -0.028 0.000 0.945 137 K CB -0.293 32.183 32.500 -0.040 0.000 0.722 137 K HN 0.364 nan 8.250 nan 0.000 0.443 138 N N -0.549 118.153 118.700 0.003 0.000 2.166 138 N HA 0.118 4.930 4.740 0.121 0.000 0.213 138 N C 0.392 175.922 175.510 0.035 0.000 1.222 138 N CA 0.704 53.764 53.050 0.017 0.000 0.900 138 N CB 1.540 40.035 38.487 0.014 0.000 1.055 138 N HN 0.257 nan 8.380 nan 0.000 0.515 139 G N 1.893 110.718 108.800 0.041 0.000 2.663 139 G HA2 -0.122 3.911 3.960 0.121 0.000 0.686 139 G HA3 -0.122 3.911 3.960 0.121 0.000 0.686 139 G C -2.707 172.209 174.900 0.027 0.000 1.246 139 G CA -0.798 44.339 45.100 0.061 0.000 0.795 139 G HN -0.036 nan 8.290 nan 0.000 0.627 140 P HA 0.167 nan 4.420 nan 0.000 0.249 140 P C 1.245 178.353 177.300 -0.321 0.000 1.593 140 P CA 0.587 63.608 63.100 -0.131 0.000 0.896 140 P CB 0.029 31.675 31.700 -0.090 0.000 1.581 141 T N 0.208 114.666 114.554 -0.159 0.000 2.732 141 T HA -0.051 4.371 4.350 0.121 0.000 0.261 141 T C 1.500 176.206 174.700 0.010 0.000 1.040 141 T CA 1.073 63.146 62.100 -0.046 0.000 1.145 141 T CB -0.231 68.726 68.868 0.149 0.000 0.866 141 T HN 0.248 nan 8.240 nan 0.000 0.427 142 K N 1.248 121.655 120.400 0.012 0.000 2.611 142 K HA 0.141 4.533 4.320 0.121 0.000 0.193 142 K C 1.337 177.932 176.600 -0.008 0.000 1.026 142 K CA 0.117 56.416 56.287 0.020 0.000 1.063 142 K CB -0.058 32.457 32.500 0.024 0.000 0.839 142 K HN 0.173 nan 8.250 nan 0.000 0.505 143 V N -0.456 119.423 119.914 -0.058 0.000 3.263 143 V HA -0.009 4.184 4.120 0.121 0.000 0.248 143 V C 0.992 176.925 176.094 -0.268 0.000 1.145 143 V CA 0.906 63.113 62.300 -0.156 0.000 1.107 143 V CB -0.077 31.627 31.823 -0.199 0.000 0.797 143 V HN 0.206 nan 8.190 nan 0.000 0.467 144 F N -0.508 119.391 119.950 -0.086 0.000 2.731 144 F HA 0.282 4.883 4.527 0.123 0.000 0.298 144 F C 0.973 176.797 175.800 0.041 0.000 1.106 144 F CA -0.080 57.920 58.000 -0.000 0.000 1.329 144 F CB 0.560 39.550 39.000 -0.016 0.000 1.100 144 F HN 0.095 nan 8.300 nan 0.000 0.592 145 E N 1.042 121.338 120.200 0.160 0.000 2.231 145 E HA 0.325 4.748 4.350 0.121 0.000 0.277 145 E C -2.020 174.620 176.600 0.068 0.000 0.999 145 E CA -2.126 54.339 56.400 0.109 0.000 0.827 145 E CB 0.150 29.903 29.700 0.088 0.000 1.101 145 E HN -0.007 nan 8.360 nan 0.000 0.393 156 G N 0.903 109.773 108.800 0.118 0.000 2.435 156 G HA2 0.526 4.558 3.960 0.121 0.000 0.296 156 G HA3 0.526 4.558 3.960 0.121 0.000 0.296 156 G C 0.001 174.764 174.900 -0.228 0.000 1.240 156 G CA 0.226 45.273 45.100 -0.089 0.000 0.872 156 G HN 1.792 nan 8.290 nan 0.000 0.480 157 G N 0.203 108.897 108.800 -0.176 0.000 2.583 157 G HA2 -0.156 3.876 3.960 0.121 0.000 0.292 157 G HA3 -0.156 3.876 3.960 0.121 0.000 0.292 157 G C -0.793 173.718 174.900 -0.649 0.000 1.203 157 G CA 1.196 46.095 45.100 -0.335 0.000 0.987 157 G HN 0.900 nan 8.290 nan 0.000 0.554 158 P HA 0.071 nan 4.420 nan 0.000 0.218 158 P C 2.020 179.088 177.300 -0.387 0.000 1.149 158 P CA 1.581 64.062 63.100 -1.031 0.000 0.817 158 P CB -0.087 31.153 31.700 -0.766 0.000 0.785 159 V N -0.315 119.348 119.914 -0.419 0.000 2.591 159 V HA -0.103 4.090 4.120 0.121 0.000 0.249 159 V C 2.245 178.125 176.094 -0.358 0.000 1.053 159 V CA 1.998 64.041 62.300 -0.429 0.000 1.068 159 V CB -1.300 30.068 31.823 -0.758 0.000 0.689 159 V HN 0.080 nan 8.190 nan 0.000 0.462 160 A N -1.352 121.284 122.820 -0.305 0.000 2.123 160 A HA -0.022 4.371 4.320 0.121 0.000 0.214 160 A C 1.905 179.474 177.584 -0.025 0.000 1.152 160 A CA 0.543 52.489 52.037 -0.151 0.000 0.728 160 A CB -0.452 18.495 19.000 -0.088 0.000 0.814 160 A HN 0.470 nan 8.150 nan 0.000 0.464 161 F N 1.378 121.225 119.950 -0.172 0.000 2.031 161 F HA -0.029 4.566 4.527 0.113 0.000 0.295 161 F C 2.357 178.071 175.800 -0.143 0.000 1.133 161 F CA 1.625 59.562 58.000 -0.104 0.000 1.188 161 F CB -0.962 38.065 39.000 0.046 0.000 0.974 161 F HN 0.213 nan 8.300 nan 0.000 0.473 162 G N 0.618 109.342 108.800 -0.126 0.000 2.476 162 G HA2 -0.267 3.765 3.960 0.121 0.000 0.218 162 G HA3 -0.267 3.765 3.960 0.121 0.000 0.218 162 G C 1.833 176.594 174.900 -0.231 0.000 1.164 162 G CA 1.292 46.262 45.100 -0.216 0.000 0.768 162 G HN 0.445 nan 8.290 nan 0.000 0.560 163 L N -0.394 120.725 121.223 -0.174 0.000 2.141 163 L HA 0.021 4.434 4.340 0.121 0.000 0.209 163 L C 2.886 179.666 176.870 -0.151 0.000 1.094 163 L CA 1.208 55.966 54.840 -0.137 0.000 0.763 163 L CB -0.264 41.736 42.059 -0.098 0.000 0.908 163 L HN 0.190 nan 8.230 nan 0.000 0.437 164 R N -0.963 119.422 120.500 -0.190 0.000 2.127 164 R HA -0.071 4.341 4.340 0.121 0.000 0.217 164 R C 2.122 178.268 176.300 -0.257 0.000 1.074 164 R CA 1.136 57.127 56.100 -0.181 0.000 0.991 164 R CB -0.092 30.123 30.300 -0.141 0.000 0.895 164 R HN 0.355 nan 8.270 nan 0.000 0.450 165 C N 0.332 119.368 119.300 -0.440 0.000 2.590 165 C HA 0.164 4.697 4.460 0.121 0.000 0.272 165 C C 2.102 176.981 174.990 -0.184 0.000 1.338 165 C CA -0.303 58.430 59.018 -0.475 0.000 1.746 165 C CB -0.160 26.896 27.740 -1.140 0.000 2.020 165 C HN 0.558 nan 8.230 nan 0.000 0.531 166 E N 1.552 121.647 120.200 -0.174 0.000 2.055 166 E HA -0.298 4.124 4.350 0.121 0.000 0.209 166 E C 1.440 178.021 176.600 -0.032 0.000 1.036 166 E CA 2.056 58.406 56.400 -0.083 0.000 0.849 166 E CB -0.256 29.394 29.700 -0.084 0.000 0.767 166 E HN 0.540 nan 8.360 nan 0.000 0.461 167 D N -0.587 119.792 120.400 -0.035 0.000 2.149 167 D HA -0.149 4.564 4.640 0.121 0.000 0.194 167 D C 1.944 178.247 176.300 0.006 0.000 1.001 167 D CA 1.620 55.613 54.000 -0.011 0.000 0.849 167 D CB -0.582 40.209 40.800 -0.014 0.000 0.939 167 D HN 0.163 nan 8.370 nan 0.000 0.449 168 T N 0.071 114.639 114.554 0.024 0.000 2.665 168 T HA -0.132 4.291 4.350 0.121 0.000 0.268 168 T C 2.171 176.904 174.700 0.056 0.000 1.035 168 T CA 1.366 63.504 62.100 0.064 0.000 1.151 168 T CB -0.359 68.599 68.868 0.150 0.000 0.862 168 T HN 0.005 nan 8.240 nan 0.000 0.438 169 V N 1.268 121.229 119.914 0.078 0.000 2.358 169 V HA -0.123 4.069 4.120 0.121 0.000 0.246 169 V C 2.469 178.543 176.094 -0.034 0.000 1.047 169 V CA 1.362 63.681 62.300 0.032 0.000 1.035 169 V CB -0.570 31.292 31.823 0.066 0.000 0.658 169 V HN 0.408 nan 8.190 nan 0.000 0.452 170 K N 0.007 120.393 120.400 -0.023 0.000 2.089 170 K HA -0.275 4.118 4.320 0.121 0.000 0.210 170 K C 1.907 178.477 176.600 -0.051 0.000 1.048 170 K CA 2.126 58.392 56.287 -0.035 0.000 0.926 170 K CB -0.257 32.242 32.500 -0.000 0.000 0.714 170 K HN 0.485 nan 8.250 nan 0.000 0.448 171 D N 0.416 120.795 120.400 -0.035 0.000 2.097 171 D HA -0.125 4.588 4.640 0.121 0.000 0.197 171 D C 1.889 178.143 176.300 -0.077 0.000 0.984 171 D CA 1.041 55.015 54.000 -0.044 0.000 0.826 171 D CB -0.200 40.587 40.800 -0.023 0.000 0.973 171 D HN 0.223 nan 8.370 nan 0.000 0.460 172 I N 0.435 120.955 120.570 -0.085 0.000 2.286 172 I HA -0.220 4.022 4.170 0.121 0.000 0.248 172 I C 2.378 178.379 176.117 -0.193 0.000 1.115 172 I CA 0.529 61.754 61.300 -0.126 0.000 1.392 172 I CB -0.123 37.803 38.000 -0.123 0.000 1.065 172 I HN -0.114 nan 8.210 nan 0.000 0.418 173 V N -0.339 119.449 119.914 -0.210 0.000 2.307 173 V HA -0.293 3.900 4.120 0.121 0.000 0.245 173 V C 2.493 178.432 176.094 -0.259 0.000 1.045 173 V CA 1.790 63.897 62.300 -0.322 0.000 1.024 173 V CB -0.537 31.019 31.823 -0.445 0.000 0.651 173 V HN 0.556 nan 8.190 nan 0.000 0.449 174 C N -0.580 118.620 119.300 -0.167 0.000 2.489 174 C HA -0.088 4.444 4.460 0.121 0.000 0.279 174 C C 2.795 177.731 174.990 -0.089 0.000 1.266 174 C CA 1.287 60.241 59.018 -0.106 0.000 1.707 174 C CB -0.623 27.084 27.740 -0.056 0.000 2.059 174 C HN 0.562 nan 8.230 nan 0.000 0.481 175 K N 0.453 120.803 120.400 -0.084 0.000 1.980 175 K HA -0.036 4.356 4.320 0.121 0.000 0.208 175 K C 1.919 178.465 176.600 -0.090 0.000 1.043 175 K CA 1.321 57.566 56.287 -0.070 0.000 0.938 175 K CB -0.276 32.191 32.500 -0.055 0.000 0.724 175 K HN 0.401 nan 8.250 nan 0.000 0.438 176 L N 0.480 121.631 121.223 -0.121 0.000 2.072 176 L HA -0.083 4.330 4.340 0.121 0.000 0.205 176 L C 2.358 179.115 176.870 -0.189 0.000 1.079 176 L CA 0.973 55.728 54.840 -0.141 0.000 0.752 176 L CB -0.285 41.680 42.059 -0.156 0.000 0.906 176 L HN 0.227 nan 8.230 nan 0.000 0.436 177 I N -1.322 119.094 120.570 -0.256 0.000 2.867 177 I HA -0.077 4.166 4.170 0.121 0.000 0.265 177 I C 1.522 177.551 176.117 -0.146 0.000 1.162 177 I CA 0.009 61.126 61.300 -0.305 0.000 1.471 177 I CB 0.172 37.904 38.000 -0.448 0.000 1.123 177 I HN 0.311 nan 8.210 nan 0.000 0.440 178 C N -0.339 118.891 119.300 -0.118 0.000 2.050 178 C HA 0.535 5.068 4.460 0.121 0.000 0.222 178 C C 2.138 177.104 174.990 -0.040 0.000 2.975 178 C CA -0.004 58.986 59.018 -0.048 0.000 1.922 178 C CB -0.220 27.506 27.740 -0.024 0.000 2.650 178 C HN 0.478 nan 8.230 nan 0.000 0.318 179 G N -0.021 108.766 108.800 -0.022 0.000 2.865 179 G HA2 0.145 4.177 3.960 0.121 0.000 0.204 179 G HA3 0.145 4.177 3.960 0.121 0.000 0.204 179 G C -0.614 174.272 174.900 -0.022 0.000 1.140 179 G CA 0.229 45.318 45.100 -0.019 0.000 0.842 179 G HN 0.785 nan 8.290 nan 0.000 0.631 180 D N 1.381 121.772 120.400 -0.016 0.000 2.339 180 D HA 0.480 5.193 4.640 0.121 0.000 0.241 180 D C 0.507 176.795 176.300 -0.021 0.000 1.183 180 D CA -0.592 53.398 54.000 -0.016 0.000 0.859 180 D CB 1.536 42.331 40.800 -0.009 0.000 1.067 180 D HN 0.184 nan 8.370 nan 0.000 0.484 181 A N 2.141 124.947 122.820 -0.023 0.000 2.478 181 A HA 0.240 4.632 4.320 0.121 0.000 0.239 181 A C 1.123 178.696 177.584 -0.019 0.000 1.480 181 A CA 0.245 52.267 52.037 -0.025 0.000 1.308 181 A CB -0.714 18.272 19.000 -0.024 0.000 0.899 181 A HN 0.587 nan 8.150 nan 0.000 0.600 182 S N -1.894 113.796 115.700 -0.016 0.000 2.760 182 S HA 0.435 4.977 4.470 0.121 0.000 0.263 182 S C 0.654 175.245 174.600 -0.015 0.000 1.007 182 S CA 0.681 58.871 58.200 -0.018 0.000 1.358 182 S CB -0.805 62.382 63.200 -0.021 0.000 1.228 182 S HN 1.418 nan 8.310 nan 0.000 0.684 183 A N 2.874 125.693 122.820 -0.002 0.000 2.600 183 A HA 0.203 4.595 4.320 0.121 0.000 0.244 183 A C 0.488 178.082 177.584 0.015 0.000 1.016 183 A CA 0.641 52.689 52.037 0.019 0.000 0.778 183 A CB -0.845 18.185 19.000 0.050 0.000 0.920 183 A HN 0.817 nan 8.150 nan 0.000 0.513 184 N N 1.750 120.436 118.700 -0.025 0.000 2.294 184 N HA -0.066 4.747 4.740 0.121 0.000 0.263 184 N C 0.944 176.417 175.510 -0.062 0.000 1.281 184 N CA 0.259 53.238 53.050 -0.118 0.000 0.846 184 N CB 0.490 38.804 38.487 -0.288 0.000 1.061 184 N HN 0.530 nan 8.380 nan 0.000 0.478 185 R N 1.793 122.257 120.500 -0.060 0.000 2.153 185 R HA 0.106 4.519 4.340 0.121 0.000 0.218 185 R C 0.001 176.370 176.300 0.114 0.000 1.072 185 R CA 1.015 57.140 56.100 0.041 0.000 0.990 185 R CB -0.241 30.069 30.300 0.016 0.000 0.889 185 R HN 0.735 nan 8.270 nan 0.000 0.452 186 Q N -0.332 119.422 119.800 -0.076 0.000 2.285 186 Q HA 0.377 4.789 4.340 0.121 0.000 0.269 186 Q C -1.396 174.519 176.000 -0.141 0.000 1.030 186 Q CA -0.439 55.380 55.803 0.026 0.000 0.788 186 Q CB 2.154 30.894 28.738 0.004 0.000 1.266 186 Q HN -0.104 nan 8.270 nan 0.000 0.438 187 F N -0.246 119.772 119.950 0.114 0.000 2.556 187 F HA 0.720 5.318 4.527 0.119 0.000 0.327 187 F C 0.903 176.846 175.800 0.237 0.000 1.059 187 F CA -0.580 57.502 58.000 0.137 0.000 0.953 187 F CB 1.621 40.699 39.000 0.130 0.000 1.227 187 F HN 0.549 nan 8.300 nan 0.000 0.478 188 G N -0.073 108.923 108.800 0.327 0.000 2.642 188 G HA2 0.399 4.431 3.960 0.121 0.000 0.291 188 G HA3 0.399 4.431 3.960 0.121 0.000 0.291 188 G C -1.713 173.227 174.900 0.066 0.000 1.345 188 G CA -0.559 44.675 45.100 0.222 0.000 1.043 188 G HN 0.454 nan 8.290 nan 0.000 0.528 189 F N 0.730 120.357 119.950 -0.538 0.000 2.444 189 F HA 0.567 5.169 4.527 0.124 0.000 0.360 189 F C 0.335 176.001 175.800 -0.224 0.000 1.106 189 F CA -0.714 56.978 58.000 -0.514 0.000 1.170 189 F CB 0.600 38.995 39.000 -1.008 0.000 1.113 189 F HN 0.042 nan 8.300 nan 0.000 0.521 190 M N 7.891 127.077 119.600 -0.689 0.000 2.061 190 M HA 0.363 4.915 4.480 0.121 0.000 0.346 190 M C -0.652 175.245 176.300 -0.671 0.000 1.112 190 M CA -0.305 54.672 55.300 -0.539 0.000 1.021 190 M CB 0.792 33.157 32.600 -0.392 0.000 1.530 190 M HN 0.352 nan 8.290 nan 0.000 0.437 191 I N 1.487 121.778 120.570 -0.465 0.000 2.519 191 I HA 0.108 4.350 4.170 0.121 0.000 0.287 191 I C 0.776 176.857 176.117 -0.060 0.000 1.047 191 I CA -0.225 60.886 61.300 -0.315 0.000 1.381 191 I CB 1.417 39.296 38.000 -0.203 0.000 1.417 191 I HN 0.595 nan 8.210 nan 0.000 0.540 192 S N 7.820 123.492 115.700 -0.047 0.000 2.465 192 S HA 0.193 4.735 4.470 0.121 0.000 0.280 192 S C -1.464 173.147 174.600 0.019 0.000 1.232 192 S CA -1.077 57.149 58.200 0.043 0.000 1.066 192 S CB 0.599 63.855 63.200 0.094 0.000 0.929 192 S HN 0.428 nan 8.310 nan 0.000 0.494 193 P HA 0.073 nan 4.420 nan 0.000 0.236 193 P C 0.957 178.303 177.300 0.077 0.000 1.177 193 P CA 0.626 63.755 63.100 0.049 0.000 0.773 193 P CB -0.138 31.477 31.700 -0.141 0.000 0.878 194 T N -4.387 110.188 114.554 0.035 0.000 3.092 194 T HA 0.143 4.565 4.350 0.121 0.000 0.258 194 T C 0.542 175.262 174.700 0.034 0.000 1.031 194 T CA 0.203 62.319 62.100 0.027 0.000 0.925 194 T CB -0.582 68.285 68.868 -0.002 0.000 1.036 194 T HN 0.105 nan 8.240 nan 0.000 0.544 195 D N -0.533 119.872 120.400 0.009 0.000 2.448 195 D HA 0.294 5.006 4.640 0.121 0.000 0.256 195 D C 1.676 177.842 176.300 -0.224 0.000 1.108 195 D CA 0.278 54.233 54.000 -0.074 0.000 0.848 195 D CB -0.649 40.117 40.800 -0.057 0.000 1.281 195 D HN 0.304 nan 8.370 nan 0.000 0.509 196 G N 0.816 109.467 108.800 -0.248 0.000 2.203 196 G HA2 -0.329 3.704 3.960 0.121 0.000 0.263 196 G HA3 -0.329 3.704 3.960 0.121 0.000 0.263 196 G C 0.707 175.267 174.900 -0.568 0.000 1.012 196 G CA 0.984 45.834 45.100 -0.418 0.000 0.749 196 G HN 0.461 nan 8.290 nan 0.000 0.512 197 I N -1.724 118.459 120.570 -0.645 0.000 3.443 197 I HA 0.330 4.572 4.170 0.121 0.000 0.277 197 I C 0.765 176.391 176.117 -0.819 0.000 1.169 197 I CA 0.028 60.685 61.300 -1.071 0.000 1.419 197 I CB 0.196 37.293 38.000 -1.505 0.000 1.331 197 I HN 0.055 nan 8.210 nan 0.000 0.458 198 F N 0.730 120.514 119.950 -0.277 0.000 2.380 198 F HA 0.630 5.227 4.527 0.117 0.000 0.321 198 F C 0.719 176.427 175.800 -0.153 0.000 1.103 198 F CA -0.567 57.335 58.000 -0.163 0.000 1.067 198 F CB 0.964 39.888 39.000 -0.127 0.000 1.265 198 F HN -0.098 nan 8.300 nan 0.000 0.517 199 G N -0.410 108.451 108.800 0.103 0.000 2.559 199 G HA2 0.573 4.606 3.960 0.121 0.000 0.291 199 G HA3 0.573 4.606 3.960 0.121 0.000 0.291 199 G C -2.291 172.566 174.900 -0.072 0.000 1.424 199 G CA -0.724 44.298 45.100 -0.130 0.000 0.786 199 G HN 0.701 nan 8.290 nan 0.000 0.485 200 V N -0.842 118.926 119.914 -0.243 0.000 3.167 200 V HA 0.743 4.936 4.120 0.121 0.000 0.293 200 V C -1.049 175.057 176.094 0.020 0.000 1.379 200 V CA -0.462 61.813 62.300 -0.041 0.000 1.019 200 V CB 2.331 34.084 31.823 -0.116 0.000 1.115 200 V HN 1.256 nan 8.190 nan 0.000 0.442 201 S N 5.152 120.961 115.700 0.182 0.000 2.640 201 S HA 0.681 5.223 4.470 0.121 0.000 0.320 201 S C -0.822 173.852 174.600 0.122 0.000 1.097 201 S CA -0.505 57.867 58.200 0.287 0.000 1.092 201 S CB 0.409 63.949 63.200 0.567 0.000 0.988 201 S HN 0.573 nan 8.310 nan 0.000 0.470 202 L N 4.029 125.271 121.223 0.031 0.000 2.418 202 L HA 0.395 4.807 4.340 0.121 0.000 0.265 202 L C 0.946 177.756 176.870 -0.099 0.000 1.143 202 L CA -0.737 54.010 54.840 -0.156 0.000 0.809 202 L CB 0.615 42.375 42.059 -0.497 0.000 1.124 202 L HN 0.597 nan 8.230 nan 0.000 0.456 203 D N 0.899 121.230 120.400 -0.115 0.000 2.106 203 D HA 0.087 4.800 4.640 0.121 0.000 0.203 203 D C -0.085 176.200 176.300 -0.025 0.000 0.977 203 D CA 1.380 55.357 54.000 -0.038 0.000 0.844 203 D CB 0.273 41.052 40.800 -0.034 0.000 1.002 203 D HN 0.111 nan 8.370 nan 0.000 0.461 204 L N -0.444 120.704 121.223 -0.124 0.000 2.482 204 L HA 0.397 4.809 4.340 0.121 0.000 0.263 204 L C -1.991 174.767 176.870 -0.185 0.000 0.957 204 L CA -0.717 54.107 54.840 -0.027 0.000 0.836 204 L CB 2.113 44.240 42.059 0.113 0.000 1.324 204 L HN 0.021 nan 8.230 nan 0.000 0.406 205 C N 4.249 123.464 119.300 -0.142 0.000 2.481 205 C HA 0.814 5.347 4.460 0.121 0.000 0.324 205 C C -0.833 174.326 174.990 0.283 0.000 1.170 205 C CA -0.505 58.536 59.018 0.038 0.000 1.361 205 C CB 1.341 29.050 27.740 -0.051 0.000 1.977 205 C HN 0.654 nan 8.230 nan 0.000 0.459 206 V N 7.264 127.306 119.914 0.213 0.000 2.394 206 V HA 0.551 4.744 4.120 0.121 0.000 0.282 206 V C -0.085 176.081 176.094 0.121 0.000 1.031 206 V CA 0.076 62.485 62.300 0.182 0.000 0.881 206 V CB 1.492 33.452 31.823 0.229 0.000 0.982 206 V HN 1.008 nan 8.190 nan 0.000 0.451 207 N N 1.660 120.406 118.700 0.078 0.000 3.069 207 N HA -0.125 4.688 4.740 0.121 0.000 0.246 207 N C -0.503 175.014 175.510 0.011 0.000 1.121 207 N CA 1.022 54.098 53.050 0.043 0.000 0.772 207 N CB -1.199 37.318 38.487 0.051 0.000 1.108 207 N HN 0.691 nan 8.380 nan 0.000 0.548 208 V N -2.659 117.239 119.914 -0.028 0.000 3.302 208 V HA 0.843 5.035 4.120 0.121 0.000 0.316 208 V C 0.607 176.627 176.094 -0.124 0.000 1.111 208 V CA -0.360 61.850 62.300 -0.149 0.000 1.029 208 V CB 2.274 33.913 31.823 -0.307 0.000 1.170 208 V HN 0.167 nan 8.190 nan 0.000 0.452 209 E N -0.224 119.884 120.200 -0.153 0.000 2.459 209 E HA 0.618 5.041 4.350 0.121 0.000 0.275 209 E C -1.473 175.061 176.600 -0.110 0.000 0.987 209 E CA -0.936 55.404 56.400 -0.100 0.000 0.828 209 E CB 2.285 31.948 29.700 -0.062 0.000 1.428 209 E HN 0.733 nan 8.360 nan 0.000 0.457 210 S N 0.643 116.296 115.700 -0.077 0.000 2.500 210 S HA 0.291 4.834 4.470 0.121 0.000 0.301 210 S C -0.758 173.814 174.600 -0.048 0.000 1.092 210 S CA -0.782 57.381 58.200 -0.063 0.000 1.030 210 S CB 1.413 64.572 63.200 -0.067 0.000 1.031 210 S HN 0.336 nan 8.310 nan 0.000 0.483 211 Q N 2.000 121.780 119.800 -0.034 0.000 2.706 211 Q HA 0.476 4.888 4.340 0.121 0.000 0.250 211 Q C 1.035 176.945 176.000 -0.150 0.000 1.120 211 Q CA -0.314 55.434 55.803 -0.092 0.000 0.972 211 Q CB 0.774 29.444 28.738 -0.113 0.000 1.173 211 Q HN 1.054 nan 8.270 nan 0.000 0.522 212 G N 2.153 110.888 108.800 -0.108 0.000 2.611 212 G HA2 -0.380 3.652 3.960 0.121 0.000 0.301 212 G HA3 -0.380 3.652 3.960 0.121 0.000 0.301 212 G C 0.418 175.275 174.900 -0.072 0.000 1.233 212 G CA 0.347 45.384 45.100 -0.104 0.000 0.993 212 G HN 0.639 nan 8.290 nan 0.000 0.553 213 D N 0.567 120.925 120.400 -0.070 0.000 2.378 213 D HA 0.081 4.793 4.640 0.121 0.000 0.222 213 D C 1.188 177.620 176.300 0.220 0.000 0.980 213 D CA 0.767 54.794 54.000 0.045 0.000 0.907 213 D CB -0.030 40.812 40.800 0.070 0.000 0.899 213 D HN 0.131 nan 8.370 nan 0.000 0.527 214 F N 0.427 120.290 119.950 -0.146 0.000 2.213 214 F HA 0.461 5.061 4.527 0.123 0.000 0.297 214 F C 0.871 176.590 175.800 -0.135 0.000 1.094 214 F CA -1.413 56.502 58.000 -0.142 0.000 1.121 214 F CB 0.280 39.188 39.000 -0.152 0.000 1.622 214 F HN -0.320 nan 8.300 nan 0.000 0.521 215 I N 1.389 122.010 120.570 0.085 0.000 2.610 215 I HA 0.212 4.454 4.170 0.121 0.000 0.289 215 I C -1.746 174.301 176.117 -0.116 0.000 1.163 215 I CA -0.805 60.423 61.300 -0.120 0.000 1.044 215 I CB 2.466 40.316 38.000 -0.250 0.000 1.251 215 I HN 0.252 nan 8.210 nan 0.000 0.424 216 L N 6.887 128.017 121.223 -0.154 0.000 2.305 216 L HA 0.615 5.028 4.340 0.121 0.000 0.284 216 L C -1.506 175.288 176.870 -0.127 0.000 1.013 216 L CA 0.196 55.010 54.840 -0.043 0.000 0.819 216 L CB 0.968 43.037 42.059 0.017 0.000 1.227 216 L HN 0.243 nan 8.230 nan 0.000 0.417 217 F N 2.974 122.966 119.950 0.071 0.000 2.427 217 F HA 0.536 5.134 4.527 0.120 0.000 0.352 217 F C 1.239 177.052 175.800 0.021 0.000 1.100 217 F CA 0.224 58.249 58.000 0.042 0.000 1.191 217 F CB 1.431 40.446 39.000 0.024 0.000 1.128 217 F HN 0.715 nan 8.300 nan 0.000 0.533 218 T N -2.154 112.487 114.554 0.145 0.000 2.922 218 T HA 0.323 4.745 4.350 0.121 0.000 0.281 218 T C 0.200 174.938 174.700 0.064 0.000 1.005 218 T CA -0.727 61.418 62.100 0.076 0.000 0.982 218 T CB 1.389 70.280 68.868 0.038 0.000 1.158 218 T HN 0.511 nan 8.240 nan 0.000 0.566 219 D N -1.381 119.035 120.400 0.027 0.000 2.325 219 D HA 0.140 4.852 4.640 0.121 0.000 0.225 219 D C 1.379 177.679 176.300 0.000 0.000 1.096 219 D CA -0.260 53.740 54.000 0.000 0.000 0.844 219 D CB -0.059 40.732 40.800 -0.015 0.000 0.925 219 D HN 0.444 nan 8.370 nan 0.000 0.513 220 R N 0.094 120.603 120.500 0.015 0.000 2.334 220 R HA 0.221 4.634 4.340 0.121 0.000 0.216 220 R C 0.037 176.352 176.300 0.025 0.000 0.905 220 R CA -0.149 55.960 56.100 0.016 0.000 1.064 220 R CB 0.302 30.614 30.300 0.020 0.000 1.046 220 R HN -0.028 nan 8.270 nan 0.000 0.508 221 S N 0.336 116.059 115.700 0.039 0.000 2.563 221 S HA -0.064 4.479 4.470 0.121 0.000 0.294 221 S C -0.251 174.355 174.600 0.009 0.000 1.279 221 S CA 0.105 58.345 58.200 0.066 0.000 1.069 221 S CB 0.593 63.884 63.200 0.152 0.000 0.828 221 S HN 0.295 nan 8.310 nan 0.000 0.497 222 C N 5.981 125.290 119.300 0.014 0.000 2.381 222 C HA 0.577 5.109 4.460 0.121 0.000 0.328 222 C C -0.338 174.559 174.990 -0.155 0.000 1.190 222 C CA -0.793 58.177 59.018 -0.079 0.000 1.369 222 C CB -0.789 26.942 27.740 -0.015 0.000 2.029 222 C HN 0.835 nan 8.230 nan 0.000 0.448 223 I N 5.240 125.626 120.570 -0.306 0.000 2.392 223 I HA 0.449 4.692 4.170 0.121 0.000 0.295 223 I C -0.910 174.929 176.117 -0.463 0.000 0.985 223 I CA -0.301 60.826 61.300 -0.288 0.000 1.221 223 I CB 1.081 38.943 38.000 -0.229 0.000 1.366 223 I HN 0.545 nan 8.210 nan 0.000 0.467 224 Y N 3.502 123.752 120.300 -0.083 0.000 2.373 224 Y HA 0.387 5.008 4.550 0.119 0.000 0.336 224 Y C -0.277 175.569 175.900 -0.090 0.000 0.979 224 Y CA -0.886 57.178 58.100 -0.061 0.000 1.080 224 Y CB 1.844 40.282 38.460 -0.036 0.000 1.190 224 Y HN 0.412 nan 8.280 nan 0.000 0.446 225 E N 4.119 124.341 120.200 0.036 0.000 2.092 225 E HA 0.450 4.873 4.350 0.121 0.000 0.271 225 E C -1.349 175.211 176.600 -0.066 0.000 0.919 225 E CA -0.161 56.200 56.400 -0.065 0.000 0.760 225 E CB 0.541 30.162 29.700 -0.132 0.000 1.106 225 E HN 0.588 nan 8.360 nan 0.000 0.408 226 I N 4.104 124.628 120.570 -0.076 0.000 2.428 226 I HA 0.345 4.587 4.170 0.121 0.000 0.296 226 I C -0.244 175.811 176.117 -0.103 0.000 0.985 226 I CA -0.930 60.338 61.300 -0.054 0.000 1.260 226 I CB 1.274 39.256 38.000 -0.030 0.000 1.389 226 I HN 0.364 nan 8.210 nan 0.000 0.484 227 K N 4.909 125.274 120.400 -0.058 0.000 2.723 227 K HA 0.314 4.707 4.320 0.121 0.000 0.229 227 K C -1.377 175.243 176.600 0.034 0.000 1.022 227 K CA -0.279 55.981 56.287 -0.044 0.000 1.045 227 K CB 1.088 33.547 32.500 -0.067 0.000 1.227 227 K HN 0.514 nan 8.250 nan 0.000 0.516 228 C N 2.807 122.128 119.300 0.035 0.000 2.648 228 C HA 0.260 4.793 4.460 0.121 0.000 0.419 228 C C 0.374 175.532 174.990 0.281 0.000 1.352 228 C CA -0.709 58.370 59.018 0.102 0.000 1.816 228 C CB -0.448 27.163 27.740 -0.215 0.000 2.598 228 C HN 0.508 nan 8.230 nan 0.000 0.598 229 R N 2.912 123.638 120.500 0.377 0.000 2.666 229 R HA 0.125 4.538 4.340 0.121 0.000 0.275 229 R C 0.483 177.106 176.300 0.537 0.000 1.266 229 R CA -0.619 55.721 56.100 0.399 0.000 1.401 229 R CB -0.350 30.049 30.300 0.165 0.000 1.145 229 R HN 0.888 nan 8.270 nan 0.000 0.581 230 F N 2.928 123.094 119.950 0.360 0.000 2.236 230 F HA -0.242 4.369 4.527 0.139 0.000 0.302 230 F C 1.556 177.357 175.800 0.002 0.000 1.073 230 F CA 1.669 59.658 58.000 -0.018 0.000 1.336 230 F CB 0.365 39.349 39.000 -0.027 0.000 1.040 230 F HN 0.274 nan 8.300 nan 0.000 0.507 231 K N -1.815 118.682 120.400 0.161 0.000 2.505 231 K HA -0.059 4.333 4.320 0.121 0.000 0.192 231 K C 0.285 176.783 176.600 -0.169 0.000 1.025 231 K CA 0.861 57.127 56.287 -0.037 0.000 1.086 231 K CB -0.496 32.031 32.500 0.046 0.000 0.840 231 K HN 0.382 nan 8.250 nan 0.000 0.514 232 Y N 0.333 120.641 120.300 0.013 0.000 2.527 232 Y HA 0.252 4.873 4.550 0.118 0.000 0.247 232 Y C 0.051 176.073 175.900 0.204 0.000 1.138 232 Y CA -1.057 57.127 58.100 0.139 0.000 1.228 232 Y CB 0.865 39.576 38.460 0.418 0.000 1.252 232 Y HN 0.018 nan 8.280 nan 0.000 0.531 233 L N 2.362 123.606 121.223 0.036 0.000 2.455 233 L HA 0.184 4.596 4.340 0.121 0.000 0.272 233 L C -0.376 176.523 176.870 0.047 0.000 1.174 233 L CA 0.245 55.040 54.840 -0.075 0.000 0.869 233 L CB -0.315 41.401 42.059 -0.571 0.000 1.130 233 L HN 0.152 nan 8.230 nan 0.000 0.474 234 F N 1.859 121.810 119.950 0.001 0.000 2.754 234 F HA 0.876 5.476 4.527 0.120 0.000 0.320 234 F C -0.727 175.105 175.800 0.053 0.000 1.156 234 F CA -0.527 57.487 58.000 0.024 0.000 0.950 234 F CB 1.046 40.101 39.000 0.092 0.000 1.388 234 F HN 0.462 nan 8.300 nan 0.000 0.485 235 S N 0.061 115.877 115.700 0.193 0.000 2.632 235 S HA 0.462 5.005 4.470 0.121 0.000 0.289 235 S C -1.160 173.545 174.600 0.174 0.000 1.115 235 S CA -1.081 57.134 58.200 0.025 0.000 0.889 235 S CB 1.863 65.055 63.200 -0.013 0.000 1.116 235 S HN 0.799 nan 8.310 nan 0.000 0.486 236 K N 1.961 122.360 120.400 -0.001 0.000 2.054 236 K HA 0.223 4.615 4.320 0.121 0.000 0.242 236 K C -0.479 175.839 176.600 -0.469 0.000 1.157 236 K CA 0.220 56.393 56.287 -0.189 0.000 1.079 236 K CB -0.429 32.049 32.500 -0.037 0.000 1.331 236 K HN 0.667 nan 8.250 nan 0.000 0.317 237 S N 1.479 116.732 115.700 -0.745 0.000 2.533 237 S HA 0.147 4.690 4.470 0.121 0.000 0.271 237 S C 0.321 174.645 174.600 -0.460 0.000 1.143 237 S CA -0.638 57.299 58.200 -0.439 0.000 0.891 237 S CB 1.602 64.752 63.200 -0.084 0.000 1.105 237 S HN 0.453 nan 8.310 nan 0.000 0.468 238 E N 2.006 121.910 120.200 -0.492 0.000 2.515 238 E HA 0.184 4.606 4.350 0.121 0.000 0.201 238 E C -0.311 175.914 176.600 -0.624 0.000 1.071 238 E CA 0.961 56.996 56.400 -0.609 0.000 0.880 238 E CB -0.126 29.006 29.700 -0.946 0.000 0.828 238 E HN 0.617 nan 8.360 nan 0.000 0.540 239 F N -0.442 119.505 119.950 -0.005 0.000 2.814 239 F HA 0.258 4.857 4.527 0.120 0.000 0.326 239 F C 0.138 175.956 175.800 0.029 0.000 1.159 239 F CA -0.860 57.148 58.000 0.013 0.000 1.234 239 F CB 0.503 39.501 39.000 -0.003 0.000 1.016 239 F HN -0.189 nan 8.300 nan 0.000 0.510 240 D N 2.126 122.626 120.400 0.166 0.000 2.192 240 D HA 0.248 4.961 4.640 0.121 0.000 0.246 240 D C -1.988 174.396 176.300 0.140 0.000 1.042 240 D CA -1.879 52.223 54.000 0.171 0.000 0.847 240 D CB 3.000 43.946 40.800 0.243 0.000 1.186 240 D HN -0.053 nan 8.370 nan 0.000 0.461 241 P HA 0.119 nan 4.420 nan 0.000 0.230 241 P C 1.610 178.897 177.300 -0.021 0.000 1.168 241 P CA 0.329 63.447 63.100 0.029 0.000 0.793 241 P CB 0.722 32.422 31.700 -0.001 0.000 0.851 242 I N -1.754 118.796 120.570 -0.035 0.000 2.400 242 I HA -0.174 4.069 4.170 0.121 0.000 0.248 242 I C 2.512 178.522 176.117 -0.179 0.000 1.109 242 I CA 0.901 62.093 61.300 -0.180 0.000 1.425 242 I CB -0.519 37.324 38.000 -0.261 0.000 1.094 242 I HN -0.155 nan 8.210 nan 0.000 0.425 243 Y N 2.824 123.014 120.300 -0.183 0.000 2.256 243 Y HA -0.163 4.459 4.550 0.120 0.000 0.288 243 Y C -0.723 175.180 175.900 0.005 0.000 1.155 243 Y CA 1.537 59.569 58.100 -0.113 0.000 1.203 243 Y CB -1.393 37.141 38.460 0.123 0.000 0.980 243 Y HN 0.128 nan 8.280 nan 0.000 0.530 244 P HA -0.220 nan 4.420 nan 0.000 0.214 244 P C 1.890 179.114 177.300 -0.127 0.000 1.163 244 P CA 2.748 65.811 63.100 -0.062 0.000 0.883 244 P CB -0.312 31.389 31.700 0.002 0.000 0.788 245 S N -2.327 113.332 115.700 -0.068 0.000 2.453 245 S HA -0.171 4.371 4.470 0.121 0.000 0.231 245 S C 2.061 176.710 174.600 0.080 0.000 1.005 245 S CA 0.340 58.533 58.200 -0.011 0.000 0.949 245 S CB -1.508 61.686 63.200 -0.009 0.000 0.774 245 S HN 0.046 nan 8.310 nan 0.000 0.510 246 Y N 4.008 124.250 120.300 -0.098 0.000 2.089 246 Y HA -0.164 4.460 4.550 0.123 0.000 0.282 246 Y C 2.700 178.472 175.900 -0.213 0.000 1.139 246 Y CA 2.243 60.250 58.100 -0.155 0.000 1.123 246 Y CB -1.332 36.892 38.460 -0.394 0.000 0.980 246 Y HN 0.452 nan 8.280 nan 0.000 0.493 247 T N -0.347 113.842 114.554 -0.609 0.000 2.684 247 T HA -0.225 4.197 4.350 0.121 0.000 0.267 247 T C 2.180 176.723 174.700 -0.261 0.000 1.036 247 T CA 1.695 63.462 62.100 -0.554 0.000 1.148 247 T CB -1.420 67.169 68.868 -0.465 0.000 0.863 247 T HN 0.450 nan 8.240 nan 0.000 0.436 248 A N 2.221 124.929 122.820 -0.186 0.000 1.894 248 A HA -0.157 4.235 4.320 0.121 0.000 0.220 248 A C 2.362 179.884 177.584 -0.103 0.000 1.237 248 A CA 2.235 54.206 52.037 -0.110 0.000 0.660 248 A CB -1.319 17.634 19.000 -0.078 0.000 0.835 248 A HN 0.503 nan 8.150 nan 0.000 0.461 249 L N -2.093 119.070 121.223 -0.100 0.000 2.081 249 L HA -0.182 4.231 4.340 0.121 0.000 0.212 249 L C 2.285 179.071 176.870 -0.140 0.000 1.080 249 L CA 2.594 57.382 54.840 -0.088 0.000 0.754 249 L CB -0.633 41.392 42.059 -0.058 0.000 0.893 249 L HN 0.556 nan 8.230 nan 0.000 0.433 250 Y N 0.588 120.669 120.300 -0.365 0.000 2.138 250 Y HA -0.203 4.420 4.550 0.120 0.000 0.286 250 Y C 2.535 178.294 175.900 -0.235 0.000 1.115 250 Y CA 2.180 60.053 58.100 -0.378 0.000 1.105 250 Y CB -0.302 37.781 38.460 -0.630 0.000 1.004 250 Y HN 0.187 nan 8.280 nan 0.000 0.494 251 K N 0.603 121.022 120.400 0.032 0.000 2.044 251 K HA -0.241 4.151 4.320 0.121 0.000 0.210 251 K C 0.925 177.458 176.600 -0.112 0.000 1.049 251 K CA 1.858 58.119 56.287 -0.043 0.000 0.927 251 K CB -0.575 31.925 32.500 -0.000 0.000 0.713 251 K HN 0.194 nan 8.250 nan 0.000 0.443 252 R N 2.410 122.848 120.500 -0.104 0.000 2.860 252 R HA 0.228 4.641 4.340 0.121 0.000 0.282 252 R C -2.586 173.647 176.300 -0.111 0.000 1.408 252 R CA -2.028 54.012 56.100 -0.100 0.000 1.636 252 R CB 0.986 31.241 30.300 -0.074 0.000 1.187 252 R HN 0.079 nan 8.270 nan 0.000 0.611 253 P HA 0.148 nan 4.420 nan 0.000 0.282 253 P C -0.439 176.787 177.300 -0.123 0.000 1.274 253 P CA -0.209 62.800 63.100 -0.151 0.000 0.770 253 P CB 0.880 32.456 31.700 -0.208 0.000 0.867 254 C N 2.171 121.414 119.300 -0.096 0.000 3.228 254 C HA 0.271 4.804 4.460 0.121 0.000 0.331 254 C C 1.702 176.673 174.990 -0.032 0.000 1.418 254 C CA -0.591 58.379 59.018 -0.079 0.000 1.163 254 C CB 0.715 28.414 27.740 -0.069 0.000 1.557 254 C HN 0.544 nan 8.230 nan 0.000 0.418 255 K N 0.738 121.124 120.400 -0.023 0.000 1.978 255 K HA -0.164 4.228 4.320 0.121 0.000 0.214 255 K C 2.206 178.768 176.600 -0.062 0.000 1.049 255 K CA 2.283 58.574 56.287 0.007 0.000 0.939 255 K CB -0.424 32.071 32.500 -0.008 0.000 0.721 255 K HN 0.640 nan 8.250 nan 0.000 0.441 256 R N 0.752 121.182 120.500 -0.117 0.000 2.112 256 R HA -0.161 4.252 4.340 0.121 0.000 0.242 256 R C 2.524 178.749 176.300 -0.126 0.000 1.137 256 R CA 2.167 58.169 56.100 -0.164 0.000 0.944 256 R CB -0.954 29.274 30.300 -0.119 0.000 0.857 256 R HN 0.275 nan 8.270 nan 0.000 0.435 257 S N -0.938 114.726 115.700 -0.060 0.000 2.372 257 S HA -0.218 4.325 4.470 0.121 0.000 0.227 257 S C 1.713 176.347 174.600 0.057 0.000 1.044 257 S CA 1.613 59.802 58.200 -0.019 0.000 1.050 257 S CB -0.503 62.684 63.200 -0.022 0.000 0.901 257 S HN 0.417 nan 8.310 nan 0.000 0.447 258 F N 1.967 121.852 119.950 -0.108 0.000 2.102 258 F HA 0.029 4.628 4.527 0.120 0.000 0.298 258 F C 1.898 177.662 175.800 -0.060 0.000 1.105 258 F CA 1.091 59.059 58.000 -0.053 0.000 1.239 258 F CB -0.725 38.250 39.000 -0.041 0.000 0.991 258 F HN 0.221 nan 8.300 nan 0.000 0.474 259 I N 0.019 120.373 120.570 -0.359 0.000 2.185 259 I HA -0.387 3.856 4.170 0.121 0.000 0.246 259 I C 2.563 178.500 176.117 -0.301 0.000 1.088 259 I CA 1.623 62.546 61.300 -0.628 0.000 1.347 259 I CB -0.521 36.966 38.000 -0.855 0.000 1.041 259 I HN 0.074 nan 8.210 nan 0.000 0.415 260 R N -0.183 120.206 120.500 -0.186 0.000 2.096 260 R HA -0.188 4.224 4.340 0.121 0.000 0.235 260 R C 2.280 178.542 176.300 -0.064 0.000 1.127 260 R CA 1.683 57.719 56.100 -0.106 0.000 0.968 260 R CB -0.345 29.913 30.300 -0.071 0.000 0.861 260 R HN 0.330 nan 8.270 nan 0.000 0.440 261 F N 0.441 120.284 119.950 -0.178 0.000 2.163 261 F HA -0.037 4.562 4.527 0.120 0.000 0.297 261 F C 1.847 177.590 175.800 -0.094 0.000 1.094 261 F CA 1.189 59.108 58.000 -0.135 0.000 1.290 261 F CB -0.036 38.896 39.000 -0.113 0.000 1.017 261 F HN -0.129 nan 8.300 nan 0.000 0.483 262 I N 0.541 120.991 120.570 -0.200 0.000 3.001 262 I HA -0.192 4.050 4.170 0.121 0.000 0.268 262 I C 0.823 176.973 176.117 0.055 0.000 1.267 262 I CA 0.693 61.936 61.300 -0.095 0.000 1.472 262 I CB -0.347 37.495 38.000 -0.264 0.000 1.089 262 I HN 0.146 nan 8.210 nan 0.000 0.468 263 N N -0.434 118.233 118.700 -0.054 0.000 2.279 263 N HA 0.078 4.891 4.740 0.121 0.000 0.226 263 N C 0.952 176.401 175.510 -0.102 0.000 1.126 263 N CA 0.286 53.311 53.050 -0.042 0.000 0.846 263 N CB 0.365 38.827 38.487 -0.042 0.000 1.050 263 N HN 0.195 nan 8.380 nan 0.000 0.502 264 S N -0.454 115.142 115.700 -0.175 0.000 2.582 264 S HA 0.265 4.807 4.470 0.121 0.000 0.234 264 S C 0.635 175.095 174.600 -0.234 0.000 0.961 264 S CA -0.607 57.475 58.200 -0.197 0.000 0.953 264 S CB -0.587 62.473 63.200 -0.234 0.000 0.800 264 S HN 0.319 nan 8.310 nan 0.000 0.471 265 I N -3.996 116.417 120.570 -0.261 0.000 2.934 265 I HA 0.846 5.088 4.170 0.121 0.000 0.306 265 I C 1.149 177.158 176.117 -0.180 0.000 1.110 265 I CA -1.335 59.795 61.300 -0.283 0.000 1.019 265 I CB 1.206 38.896 38.000 -0.516 0.000 1.227 265 I HN -0.073 nan 8.210 nan 0.000 0.434 266 A N 3.108 125.847 122.820 -0.136 0.000 1.971 266 A HA -0.127 4.265 4.320 0.121 0.000 0.222 266 A C 1.298 178.846 177.584 -0.060 0.000 1.182 266 A CA 1.678 53.668 52.037 -0.079 0.000 0.649 266 A CB -0.504 18.460 19.000 -0.060 0.000 0.818 266 A HN 0.745 nan 8.150 nan 0.000 0.458 267 R N -0.932 119.523 120.500 -0.074 0.000 2.721 267 R HA 0.332 4.744 4.340 0.121 0.000 0.272 267 R C -3.121 173.169 176.300 -0.016 0.000 1.721 267 R CA -1.793 54.289 56.100 -0.029 0.000 1.325 267 R CB 1.192 31.490 30.300 -0.003 0.000 1.271 267 R HN 0.091 nan 8.270 nan 0.000 0.556 268 P HA -0.069 nan 4.420 nan 0.000 0.262 268 P C 0.552 177.923 177.300 0.118 0.000 1.182 268 P CA 0.353 63.512 63.100 0.098 0.000 0.761 268 P CB 0.946 32.699 31.700 0.089 0.000 0.795 269 T N 1.798 116.489 114.554 0.229 0.000 3.163 269 T HA 0.078 4.500 4.350 0.121 0.000 0.260 269 T C 0.349 174.990 174.700 -0.098 0.000 1.156 269 T CA 0.472 62.619 62.100 0.079 0.000 1.072 269 T CB -0.312 68.642 68.868 0.143 0.000 0.937 269 T HN 0.089 nan 8.240 nan 0.000 0.528 270 V N 1.481 121.355 119.914 -0.067 0.000 2.588 270 V HA 0.519 4.712 4.120 0.121 0.000 0.304 270 V C -0.472 175.515 176.094 -0.177 0.000 1.042 270 V CA -1.244 60.922 62.300 -0.223 0.000 0.877 270 V CB 2.005 33.608 31.823 -0.367 0.000 0.996 270 V HN 0.212 nan 8.190 nan 0.000 0.425 271 E N 2.861 122.916 120.200 -0.241 0.000 2.199 271 E HA 0.370 4.793 4.350 0.121 0.000 0.265 271 E C -1.752 174.745 176.600 -0.173 0.000 0.882 271 E CA -0.758 55.562 56.400 -0.135 0.000 0.759 271 E CB 1.777 31.410 29.700 -0.111 0.000 1.148 271 E HN 0.703 nan 8.360 nan 0.000 0.412 272 Y N 4.843 125.069 120.300 -0.124 0.000 2.436 272 Y HA 0.326 4.948 4.550 0.121 0.000 0.336 272 Y C -0.999 174.864 175.900 -0.061 0.000 1.049 272 Y CA 0.015 58.062 58.100 -0.087 0.000 1.294 272 Y CB 0.829 39.316 38.460 0.044 0.000 1.179 272 Y HN 0.250 nan 8.280 nan 0.000 0.520 273 V N 9.474 128.969 119.914 -0.698 0.000 2.567 273 V HA 0.571 4.764 4.120 0.121 0.000 0.298 273 V C -2.860 172.894 176.094 -0.567 0.000 1.047 273 V CA -2.336 59.670 62.300 -0.489 0.000 0.880 273 V CB 1.729 33.412 31.823 -0.233 0.000 1.009 273 V HN 0.700 nan 8.190 nan 0.000 0.429 274 P HA 0.283 nan 4.420 nan 0.000 0.274 274 P C -0.816 176.406 177.300 -0.130 0.000 1.237 274 P CA -0.054 62.883 63.100 -0.272 0.000 0.793 274 P CB 0.498 32.172 31.700 -0.043 0.000 0.977 275 D N 0.392 120.748 120.400 -0.072 0.000 2.472 275 D HA 0.246 4.959 4.640 0.121 0.000 0.237 275 D C 1.426 177.701 176.300 -0.040 0.000 1.141 275 D CA 1.764 55.734 54.000 -0.049 0.000 0.875 275 D CB -0.212 40.568 40.800 -0.032 0.000 1.192 275 D HN 0.663 nan 8.370 nan 0.000 0.450 276 G N 2.765 111.537 108.800 -0.047 0.000 2.189 276 G HA2 -0.281 3.751 3.960 0.121 0.000 0.267 276 G HA3 -0.281 3.751 3.960 0.121 0.000 0.267 276 G C 0.290 175.163 174.900 -0.046 0.000 0.975 276 G CA 0.555 45.631 45.100 -0.040 0.000 0.644 276 G HN 0.614 nan 8.290 nan 0.000 0.537 277 R N -0.783 119.682 120.500 -0.058 0.000 2.758 277 R HA 0.728 5.140 4.340 0.121 0.000 0.265 277 R C -0.474 175.768 176.300 -0.096 0.000 1.016 277 R CA -1.065 54.996 56.100 -0.065 0.000 1.040 277 R CB 1.628 31.901 30.300 -0.046 0.000 1.152 277 R HN 0.281 nan 8.270 nan 0.000 0.503 278 L N 3.262 124.421 121.223 -0.108 0.000 2.275 278 L HA 0.383 4.795 4.340 0.121 0.000 0.288 278 L C -2.241 174.568 176.870 -0.102 0.000 1.046 278 L CA -1.666 53.085 54.840 -0.148 0.000 0.805 278 L CB 1.072 43.010 42.059 -0.201 0.000 1.193 278 L HN 0.410 nan 8.230 nan 0.000 0.426 279 P HA 0.114 nan 4.420 nan 0.000 0.272 279 P C -0.538 176.735 177.300 -0.044 0.000 1.223 279 P CA -0.320 62.736 63.100 -0.074 0.000 0.784 279 P CB 1.158 32.812 31.700 -0.075 0.000 0.923 280 S N 1.414 117.095 115.700 -0.031 0.000 2.634 280 S HA 0.024 4.567 4.470 0.121 0.000 0.254 280 S C 0.769 175.375 174.600 0.009 0.000 1.299 280 S CA 0.114 58.310 58.200 -0.008 0.000 0.974 280 S CB -0.021 63.177 63.200 -0.003 0.000 1.001 280 S HN 0.462 nan 8.310 nan 0.000 0.584 281 E N -0.301 119.912 120.200 0.022 0.000 2.583 281 E HA 0.232 4.654 4.350 0.121 0.000 0.213 281 E C 1.703 178.345 176.600 0.069 0.000 0.989 281 E CA 0.208 56.632 56.400 0.040 0.000 0.991 281 E CB -0.210 29.492 29.700 0.003 0.000 1.040 281 E HN 0.802 nan 8.360 nan 0.000 0.481 282 G N 1.142 109.977 108.800 0.058 0.000 2.507 282 G HA2 -0.230 3.802 3.960 0.121 0.000 0.221 282 G HA3 -0.230 3.802 3.960 0.121 0.000 0.221 282 G C 0.612 175.592 174.900 0.133 0.000 1.119 282 G CA 1.284 46.426 45.100 0.071 0.000 0.751 282 G HN 0.215 nan 8.290 nan 0.000 0.574 283 D N -3.877 116.625 120.400 0.170 0.000 2.809 283 D HA 0.170 4.883 4.640 0.121 0.000 0.336 283 D C -0.517 175.817 176.300 0.057 0.000 1.367 283 D CA -0.595 53.488 54.000 0.138 0.000 0.815 283 D CB -0.019 40.772 40.800 -0.015 0.000 1.381 283 D HN 0.046 nan 8.370 nan 0.000 0.471 284 Y N -0.486 119.684 120.300 -0.218 0.000 2.557 284 Y HA 0.571 5.194 4.550 0.123 0.000 0.247 284 Y C -0.337 175.482 175.900 -0.135 0.000 1.164 284 Y CA -0.481 57.445 58.100 -0.290 0.000 1.218 284 Y CB 0.306 38.385 38.460 -0.635 0.000 1.210 284 Y HN -0.007 nan 8.280 nan 0.000 0.529 285 L N 3.093 124.059 121.223 -0.427 0.000 2.305 285 L HA 0.577 4.990 4.340 0.121 0.000 0.284 285 L C -0.951 175.658 176.870 -0.436 0.000 1.013 285 L CA -0.840 53.778 54.840 -0.370 0.000 0.819 285 L CB 1.851 43.668 42.059 -0.404 0.000 1.227 285 L HN 0.135 nan 8.230 nan 0.000 0.417 286 L N 2.099 122.941 121.223 -0.636 0.000 2.319 286 L HA 0.751 5.163 4.340 0.121 0.000 0.267 286 L C 0.059 176.242 176.870 -1.144 0.000 1.011 286 L CA -0.469 53.876 54.840 -0.825 0.000 0.818 286 L CB 2.069 43.642 42.059 -0.809 0.000 1.316 286 L HN 0.418 nan 8.230 nan 0.000 0.432 287 T N -1.006 113.046 114.554 -0.837 0.000 2.907 287 T HA 0.278 4.701 4.350 0.121 0.000 0.292 287 T C -0.019 174.501 174.700 -0.299 0.000 1.043 287 T CA -0.274 61.465 62.100 -0.601 0.000 1.003 287 T CB 1.864 70.336 68.868 -0.660 0.000 1.084 287 T HN 0.719 nan 8.240 nan 0.000 0.483 288 Q N 1.035 120.851 119.800 0.027 0.000 2.319 288 Q HA 0.154 4.566 4.340 0.121 0.000 0.202 288 Q C -0.150 175.993 176.000 0.238 0.000 0.896 288 Q CA -0.125 55.671 55.803 -0.013 0.000 0.942 288 Q CB 0.413 29.205 28.738 0.089 0.000 1.083 288 Q HN 0.575 nan 8.270 nan 0.000 0.510 289 D N 0.874 121.466 120.400 0.321 0.000 2.338 289 D HA -0.049 4.663 4.640 0.121 0.000 0.255 289 D C 0.667 177.306 176.300 0.566 0.000 1.237 289 D CA 0.193 54.450 54.000 0.427 0.000 0.883 289 D CB 1.039 42.101 40.800 0.436 0.000 1.087 289 D HN 0.098 nan 8.370 nan 0.000 0.485 290 E N 3.077 123.500 120.200 0.371 0.000 2.187 290 E HA -0.241 4.182 4.350 0.121 0.000 0.199 290 E C 1.702 178.297 176.600 -0.008 0.000 1.004 290 E CA 0.965 57.425 56.400 0.101 0.000 0.813 290 E CB -0.084 29.659 29.700 0.072 0.000 0.736 290 E HN 0.690 nan 8.360 nan 0.000 0.468 291 A N -0.022 122.856 122.820 0.098 0.000 2.093 291 A HA -0.191 4.202 4.320 0.121 0.000 0.222 291 A C 1.385 178.900 177.584 -0.115 0.000 1.162 291 A CA 1.337 53.354 52.037 -0.034 0.000 0.655 291 A CB -0.925 18.027 19.000 -0.079 0.000 0.805 291 A HN 0.311 nan 8.150 nan 0.000 0.461 292 W N 0.098 121.341 121.300 -0.095 0.000 3.316 292 W HA 0.270 5.003 4.660 0.121 0.000 0.327 292 W C 0.492 176.879 176.519 -0.219 0.000 1.232 292 W CA -0.718 56.579 57.345 -0.081 0.000 1.805 292 W CB -0.122 29.382 29.460 0.074 0.000 1.090 292 W HN 0.145 nan 8.180 nan 0.000 0.654 293 N N 1.604 120.148 118.700 -0.260 0.000 2.488 293 N HA 0.298 5.111 4.740 0.121 0.000 0.274 293 N C -1.009 174.417 175.510 -0.141 0.000 1.111 293 N CA 0.263 53.112 53.050 -0.335 0.000 0.974 293 N CB 0.905 39.124 38.487 -0.446 0.000 1.089 293 N HN -0.073 nan 8.380 nan 0.000 0.465 294 L N 3.340 124.518 121.223 -0.074 0.000 2.518 294 L HA 0.255 4.668 4.340 0.121 0.000 0.262 294 L C 0.480 177.337 176.870 -0.021 0.000 0.982 294 L CA -0.537 54.273 54.840 -0.051 0.000 0.873 294 L CB 1.553 43.587 42.059 -0.041 0.000 1.198 294 L HN 0.444 nan 8.230 nan 0.000 0.427 295 K N 1.812 122.198 120.400 -0.024 0.000 2.212 295 K HA -0.057 4.336 4.320 0.121 0.000 0.249 295 K C -0.376 176.240 176.600 0.027 0.000 1.103 295 K CA 1.648 57.938 56.287 0.004 0.000 0.751 295 K CB 0.082 32.584 32.500 0.003 0.000 1.041 295 K HN 0.833 nan 8.250 nan 0.000 0.535 296 D N -3.739 116.682 120.400 0.036 0.000 8.445 296 D HA -0.079 4.634 4.640 0.121 0.000 0.252 296 D C -0.681 175.652 176.300 0.054 0.000 2.344 296 D CA 0.339 54.362 54.000 0.038 0.000 2.262 296 D CB -1.186 39.633 40.800 0.031 0.000 0.841 296 D HN 0.304 nan 8.370 nan 0.000 0.533 297 V N 0.213 120.154 119.914 0.045 0.000 3.214 297 V HA 0.836 5.029 4.120 0.121 0.000 0.306 297 V C 0.662 176.778 176.094 0.037 0.000 1.078 297 V CA -0.393 61.935 62.300 0.047 0.000 1.077 297 V CB 1.249 33.095 31.823 0.037 0.000 1.121 297 V HN 0.814 nan 8.190 nan 0.000 0.468 298 R N 0.393 120.910 120.500 0.028 0.000 2.744 298 R HA 0.495 4.908 4.340 0.121 0.000 0.279 298 R C -1.029 175.273 176.300 0.003 0.000 0.977 298 R CA -1.037 55.070 56.100 0.011 0.000 0.906 298 R CB 1.796 32.094 30.300 -0.003 0.000 1.197 298 R HN 0.664 nan 8.270 nan 0.000 0.463 299 K N 2.313 122.714 120.400 0.002 0.000 2.491 299 K HA -0.064 4.329 4.320 0.121 0.000 0.279 299 K C 0.672 177.265 176.600 -0.011 0.000 1.026 299 K CA 0.495 56.785 56.287 0.006 0.000 1.070 299 K CB 0.620 33.132 32.500 0.019 0.000 0.887 299 K HN 0.380 nan 8.250 nan 0.000 0.481 300 R N 2.102 122.602 120.500 0.000 0.000 3.064 300 R HA -0.083 4.330 4.340 0.121 0.000 0.280 300 R C 0.900 177.193 176.300 -0.013 0.000 1.182 300 R CA 1.157 57.252 56.100 -0.008 0.000 1.155 300 R CB 0.386 30.691 30.300 0.008 0.000 1.112 300 R HN 0.738 nan 8.270 nan 0.000 0.564 301 K N -1.016 119.378 120.400 -0.009 0.000 2.929 301 K HA 0.147 4.539 4.320 0.121 0.000 0.188 301 K C 0.961 177.634 176.600 0.122 0.000 1.654 301 K CA -0.493 55.806 56.287 0.020 0.000 1.349 301 K CB -0.313 32.053 32.500 -0.222 0.000 1.879 301 K HN 0.271 nan 8.250 nan 0.000 0.626 302 L N 1.404 122.661 121.223 0.057 0.000 4.804 302 L HA -0.288 4.124 4.340 0.121 0.000 0.053 302 L C 1.266 178.197 176.870 0.101 0.000 2.750 302 L CA 2.522 57.400 54.840 0.063 0.000 1.763 302 L CB -1.659 40.424 42.059 0.041 0.000 2.680 302 L HN 0.725 nan 8.230 nan 0.000 0.806 303 G N 1.669 110.510 108.800 0.068 0.000 3.574 303 G HA2 0.411 4.443 3.960 0.121 0.000 0.262 303 G HA3 0.411 4.443 3.960 0.121 0.000 0.262 303 G C -2.243 172.672 174.900 0.026 0.000 1.231 303 G CA -0.052 45.077 45.100 0.048 0.000 1.608 303 G HN 0.473 nan 8.290 nan 0.000 0.628 304 P HA 0.329 nan 4.420 nan 0.000 0.217 304 P C 0.563 177.719 177.300 -0.240 0.000 1.793 304 P CA -0.842 62.195 63.100 -0.106 0.000 1.236 304 P CB 1.029 32.653 31.700 -0.127 0.000 1.614 305 G N 1.783 110.518 108.800 -0.108 0.000 2.293 305 G HA2 -0.285 3.748 3.960 0.121 0.000 0.271 305 G HA3 -0.285 3.748 3.960 0.121 0.000 0.271 305 G C 0.394 175.243 174.900 -0.085 0.000 0.857 305 G CA 0.473 45.527 45.100 -0.078 0.000 1.221 305 G HN 0.745 nan 8.290 nan 0.000 0.445 306 H N -1.719 117.360 119.070 0.015 0.000 3.398 306 H HA 0.095 4.723 4.556 0.120 0.000 0.260 306 H C 1.387 176.720 175.328 0.007 0.000 1.189 306 H CA -0.063 55.992 56.048 0.011 0.000 1.145 306 H CB 0.752 30.517 29.762 0.004 0.000 1.599 306 H HN 0.361 nan 8.280 nan 0.000 0.615 307 D N 0.702 121.177 120.400 0.125 0.000 2.178 307 D HA -0.127 4.585 4.640 0.121 0.000 0.202 307 D C 2.009 178.342 176.300 0.055 0.000 0.974 307 D CA 0.321 54.363 54.000 0.070 0.000 0.841 307 D CB 0.162 40.993 40.800 0.052 0.000 0.953 307 D HN 0.180 nan 8.370 nan 0.000 0.478 308 L N 0.850 122.119 121.223 0.076 0.000 1.956 308 L HA -0.161 4.251 4.340 0.121 0.000 0.216 308 L C 2.474 179.369 176.870 0.041 0.000 1.073 308 L CA 1.485 56.374 54.840 0.082 0.000 0.762 308 L CB -1.114 41.022 42.059 0.129 0.000 0.889 308 L HN 0.095 nan 8.230 nan 0.000 0.433 309 V N -0.531 119.406 119.914 0.038 0.000 2.295 309 V HA -0.231 3.962 4.120 0.121 0.000 0.246 309 V C 2.516 178.560 176.094 -0.084 0.000 1.049 309 V CA 1.971 64.240 62.300 -0.051 0.000 1.024 309 V CB -0.897 30.902 31.823 -0.040 0.000 0.648 309 V HN 0.502 nan 8.190 nan 0.000 0.447 310 A N -0.167 122.626 122.820 -0.045 0.000 1.948 310 A HA -0.280 4.112 4.320 0.121 0.000 0.220 310 A C 1.934 179.483 177.584 -0.059 0.000 1.177 310 A CA 2.226 54.230 52.037 -0.055 0.000 0.636 310 A CB -0.992 17.994 19.000 -0.024 0.000 0.815 310 A HN 0.660 nan 8.150 nan 0.000 0.449 311 D N -0.437 119.940 120.400 -0.038 0.000 2.218 311 D HA -0.045 4.668 4.640 0.121 0.000 0.204 311 D C 2.099 178.360 176.300 -0.066 0.000 0.976 311 D CA 1.423 55.400 54.000 -0.038 0.000 0.853 311 D CB -0.092 40.703 40.800 -0.009 0.000 0.939 311 D HN 0.421 nan 8.370 nan 0.000 0.481 312 S N -0.274 115.364 115.700 -0.102 0.000 2.439 312 S HA 0.091 4.633 4.470 0.121 0.000 0.224 312 S C 2.076 176.555 174.600 -0.201 0.000 1.029 312 S CA -0.081 58.028 58.200 -0.151 0.000 0.946 312 S CB 0.291 63.293 63.200 -0.330 0.000 0.797 312 S HN 0.165 nan 8.310 nan 0.000 0.504 313 L N 1.777 122.883 121.223 -0.195 0.000 1.943 313 L HA -0.190 4.222 4.340 0.121 0.000 0.215 313 L C 2.815 179.521 176.870 -0.272 0.000 1.074 313 L CA 1.374 56.089 54.840 -0.208 0.000 0.759 313 L CB -0.961 41.021 42.059 -0.128 0.000 0.888 313 L HN 0.318 nan 8.230 nan 0.000 0.433 314 A N 0.130 122.839 122.820 -0.186 0.000 1.886 314 A HA -0.446 3.947 4.320 0.121 0.000 0.240 314 A C 2.371 179.851 177.584 -0.172 0.000 1.875 314 A CA 3.254 55.197 52.037 -0.156 0.000 0.760 314 A CB -1.443 17.496 19.000 -0.101 0.000 0.849 314 A HN 0.559 nan 8.150 nan 0.000 0.505 315 A N -1.963 120.769 122.820 -0.148 0.000 2.015 315 A HA -0.109 4.283 4.320 0.121 0.000 0.219 315 A C 1.861 179.346 177.584 -0.165 0.000 1.163 315 A CA 1.665 53.628 52.037 -0.123 0.000 0.646 315 A CB -0.368 18.587 19.000 -0.076 0.000 0.806 315 A HN 0.676 nan 8.150 nan 0.000 0.448 316 N N -1.667 116.872 118.700 -0.267 0.000 2.227 316 N HA 0.015 4.827 4.740 0.121 0.000 0.196 316 N C 1.606 176.668 175.510 -0.747 0.000 1.142 316 N CA 0.196 53.046 53.050 -0.333 0.000 0.887 316 N CB 0.038 38.413 38.487 -0.187 0.000 1.022 316 N HN 0.526 nan 8.380 nan 0.000 0.500 317 R N 1.213 121.168 120.500 -0.909 0.000 2.234 317 R HA -0.191 4.222 4.340 0.121 0.000 0.241 317 R C 1.498 177.419 176.300 -0.632 0.000 1.115 317 R CA 2.366 57.859 56.100 -1.011 0.000 0.913 317 R CB -0.731 29.294 30.300 -0.457 0.000 0.911 317 R HN 0.130 nan 8.270 nan 0.000 0.430 318 G N 0.446 109.066 108.800 -0.300 0.000 3.262 318 G HA2 0.193 4.226 3.960 0.121 0.000 0.228 318 G HA3 0.193 4.226 3.960 0.121 0.000 0.228 318 G C 0.157 175.032 174.900 -0.042 0.000 1.197 318 G CA -0.275 44.757 45.100 -0.113 0.000 0.819 318 G HN 0.163 nan 8.290 nan 0.000 0.531 319 V N 0.521 120.407 119.914 -0.048 0.000 2.901 319 V HA 0.046 4.238 4.120 0.121 0.000 0.307 319 V C 0.403 176.557 176.094 0.101 0.000 1.084 319 V CA 0.257 62.584 62.300 0.045 0.000 1.184 319 V CB 1.480 33.356 31.823 0.088 0.000 0.941 319 V HN 0.389 nan 8.190 nan 0.000 0.493 320 E N 2.698 122.945 120.200 0.078 0.000 2.145 320 E HA 0.415 4.838 4.350 0.121 0.000 0.270 320 E C -0.978 175.666 176.600 0.073 0.000 0.906 320 E CA -0.410 56.035 56.400 0.076 0.000 0.761 320 E CB 1.323 31.052 29.700 0.048 0.000 1.116 320 E HN 0.744 nan 8.360 nan 0.000 0.408 321 S N 3.746 119.491 115.700 0.075 0.000 2.489 321 S HA 0.355 4.897 4.470 0.121 0.000 0.291 321 S C -0.214 174.379 174.600 -0.012 0.000 1.151 321 S CA -0.791 57.446 58.200 0.063 0.000 1.082 321 S CB 1.155 64.411 63.200 0.094 0.000 1.019 321 S HN 0.544 nan 8.310 nan 0.000 0.492 322 M N 3.359 122.930 119.600 -0.047 0.000 2.162 322 M HA 0.390 4.943 4.480 0.121 0.000 0.356 322 M C -0.967 175.121 176.300 -0.353 0.000 1.303 322 M CA -1.224 53.927 55.300 -0.247 0.000 1.116 322 M CB 0.135 32.568 32.600 -0.277 0.000 1.632 322 M HN 0.642 nan 8.290 nan 0.000 0.469 323 L N 6.803 127.742 121.223 -0.473 0.000 2.295 323 L HA 0.557 4.969 4.340 0.121 0.000 0.285 323 L C -1.983 174.531 176.870 -0.593 0.000 1.035 323 L CA -0.143 54.427 54.840 -0.450 0.000 0.806 323 L CB 0.758 42.450 42.059 -0.611 0.000 1.214 323 L HN 0.598 nan 8.230 nan 0.000 0.426 324 Y N 4.130 124.365 120.300 -0.109 0.000 2.331 324 Y HA 0.523 5.146 4.550 0.120 0.000 0.338 324 Y C 0.026 175.861 175.900 -0.108 0.000 0.976 324 Y CA -0.865 57.176 58.100 -0.099 0.000 1.137 324 Y CB 1.706 40.129 38.460 -0.062 0.000 1.172 324 Y HN 0.329 nan 8.280 nan 0.000 0.478 325 V N 5.820 125.722 119.914 -0.020 0.000 2.408 325 V HA 0.136 4.329 4.120 0.121 0.000 0.267 325 V C 0.296 176.399 176.094 0.014 0.000 1.047 325 V CA -0.691 61.586 62.300 -0.039 0.000 0.937 325 V CB 0.124 31.860 31.823 -0.145 0.000 0.999 325 V HN 0.708 nan 8.190 nan 0.000 0.472 326 M N 3.879 123.519 119.600 0.067 0.000 2.226 326 M HA 0.239 4.791 4.480 0.121 0.000 0.324 326 M C 0.694 177.082 176.300 0.146 0.000 1.112 326 M CA 0.098 55.446 55.300 0.079 0.000 1.176 326 M CB 0.301 32.941 32.600 0.067 0.000 1.430 326 M HN 0.732 nan 8.290 nan 0.000 0.462 327 T N -1.818 112.813 114.554 0.128 0.000 2.913 327 T HA 0.225 4.647 4.350 0.121 0.000 0.287 327 T C -0.153 174.695 174.700 0.247 0.000 1.008 327 T CA -0.949 61.276 62.100 0.209 0.000 1.067 327 T CB 1.079 70.017 68.868 0.117 0.000 0.996 327 T HN 0.540 nan 8.240 nan 0.000 0.513 328 D N 2.858 123.441 120.400 0.305 0.000 2.338 328 D HA 0.182 4.895 4.640 0.121 0.000 0.255 328 D C -1.238 175.123 176.300 0.102 0.000 1.237 328 D CA -2.375 51.716 54.000 0.151 0.000 0.883 328 D CB 1.367 42.157 40.800 -0.017 0.000 1.087 328 D HN 0.234 nan 8.370 nan 0.000 0.485 329 P HA -0.134 nan 4.420 nan 0.000 0.219 329 P C 1.240 178.571 177.300 0.052 0.000 1.150 329 P CA 0.814 63.953 63.100 0.065 0.000 0.814 329 P CB 0.019 31.753 31.700 0.057 0.000 0.787 330 S N -0.606 115.123 115.700 0.048 0.000 2.474 330 S HA -0.102 4.441 4.470 0.121 0.000 0.235 330 S C 1.679 176.300 174.600 0.034 0.000 0.997 330 S CA 0.765 58.987 58.200 0.038 0.000 0.949 330 S CB -0.896 62.325 63.200 0.036 0.000 0.766 330 S HN 0.183 nan 8.310 nan 0.000 0.517 331 E N 0.657 120.881 120.200 0.040 0.000 2.499 331 E HA 0.266 4.689 4.350 0.121 0.000 0.199 331 E C -0.190 176.441 176.600 0.053 0.000 1.016 331 E CA -0.227 56.198 56.400 0.041 0.000 0.933 331 E CB 0.191 29.913 29.700 0.036 0.000 1.050 331 E HN 0.408 nan 8.360 nan 0.000 0.462 332 N N -0.130 118.600 118.700 0.050 0.000 2.423 332 N HA 0.074 4.886 4.740 0.121 0.000 0.262 332 N C -0.825 174.707 175.510 0.038 0.000 1.467 332 N CA 0.659 53.738 53.050 0.049 0.000 0.847 332 N CB 1.453 39.978 38.487 0.063 0.000 1.394 332 N HN 0.112 nan 8.380 nan 0.000 0.495 333 A N 0.276 123.116 122.820 0.033 0.000 2.704 333 A HA -0.125 4.267 4.320 0.121 0.000 0.299 333 A C 1.459 179.059 177.584 0.026 0.000 1.507 333 A CA 2.100 54.152 52.037 0.026 0.000 0.776 333 A CB -1.826 17.187 19.000 0.022 0.000 1.027 333 A HN 0.951 nan 8.150 nan 0.000 0.475 334 G N -1.572 107.246 108.800 0.031 0.000 2.397 334 G HA2 -0.219 3.813 3.960 0.121 0.000 0.211 334 G HA3 -0.219 3.813 3.960 0.121 0.000 0.211 334 G C 0.302 175.222 174.900 0.032 0.000 1.077 334 G CA 0.769 45.886 45.100 0.029 0.000 0.649 334 G HN 1.559 nan 8.290 nan 0.000 0.511 335 R N 1.377 121.897 120.500 0.033 0.000 2.421 335 R HA 0.487 4.899 4.340 0.121 0.000 0.305 335 R C -0.212 176.112 176.300 0.040 0.000 1.039 335 R CA -0.026 56.092 56.100 0.031 0.000 1.003 335 R CB -0.150 30.167 30.300 0.027 0.000 0.959 335 R HN 0.362 nan 8.270 nan 0.000 0.427 336 I N 4.235 124.824 120.570 0.032 0.000 2.354 336 I HA 0.453 4.696 4.170 0.121 0.000 0.286 336 I C 0.479 176.605 176.117 0.015 0.000 1.007 336 I CA -0.522 60.799 61.300 0.035 0.000 1.167 336 I CB 1.946 39.966 38.000 0.032 0.000 1.320 336 I HN 0.704 nan 8.210 nan 0.000 0.458 337 G N 5.664 114.475 108.800 0.017 0.000 2.690 337 G HA2 0.611 4.643 3.960 0.121 0.000 0.291 337 G HA3 0.611 4.643 3.960 0.121 0.000 0.291 337 G C -0.879 174.022 174.900 0.001 0.000 1.403 337 G CA -0.799 44.299 45.100 -0.002 0.000 0.864 337 G HN 0.210 nan 8.290 nan 0.000 0.480 338 I N 1.126 121.690 120.570 -0.010 0.000 2.821 338 I HA 0.015 4.257 4.170 0.121 0.000 0.294 338 I C 1.727 177.847 176.117 0.004 0.000 1.210 338 I CA 0.094 61.406 61.300 0.020 0.000 1.430 338 I CB 0.981 39.020 38.000 0.065 0.000 1.356 338 I HN 0.831 nan 8.210 nan 0.000 0.563 339 K N 4.827 125.215 120.400 -0.020 0.000 2.323 339 K HA 0.111 4.504 4.320 0.121 0.000 0.197 339 K C -0.214 176.330 176.600 -0.093 0.000 1.043 339 K CA 0.579 56.822 56.287 -0.073 0.000 0.997 339 K CB 0.598 33.013 32.500 -0.142 0.000 0.807 339 K HN 0.652 nan 8.250 nan 0.000 0.497 340 D N -0.121 120.230 120.400 -0.081 0.000 2.599 340 D HA 0.239 4.951 4.640 0.121 0.000 0.252 340 D C -1.204 175.048 176.300 -0.080 0.000 1.232 340 D CA -0.640 53.303 54.000 -0.096 0.000 0.819 340 D CB 1.927 42.633 40.800 -0.158 0.000 1.401 340 D HN -0.037 nan 8.370 nan 0.000 0.429 341 R N 1.064 121.493 120.500 -0.118 0.000 2.487 341 R HA 0.363 4.776 4.340 0.121 0.000 0.288 341 R C -0.960 175.201 176.300 -0.232 0.000 1.394 341 R CA -0.523 55.454 56.100 -0.205 0.000 1.155 341 R CB 1.757 31.997 30.300 -0.098 0.000 1.156 341 R HN 0.184 nan 8.270 nan 0.000 0.553 342 V N 3.854 123.592 119.914 -0.293 0.000 2.370 342 V HA 0.583 4.775 4.120 0.121 0.000 0.279 342 V C -2.474 173.475 176.094 -0.242 0.000 1.029 342 V CA -2.607 59.552 62.300 -0.235 0.000 0.870 342 V CB 1.563 33.255 31.823 -0.219 0.000 0.984 342 V HN 0.453 nan 8.190 nan 0.000 0.451 343 P HA 0.399 nan 4.420 nan 0.000 0.269 343 P C -1.116 176.159 177.300 -0.041 0.000 1.215 343 P CA 0.110 63.156 63.100 -0.090 0.000 0.780 343 P CB 0.961 32.633 31.700 -0.046 0.000 0.898 344 V N -1.098 118.828 119.914 0.020 0.000 2.903 344 V HA 0.333 4.525 4.120 0.121 0.000 0.289 344 V C -0.726 175.455 176.094 0.147 0.000 1.355 344 V CA -0.925 61.450 62.300 0.124 0.000 0.953 344 V CB 1.608 33.550 31.823 0.199 0.000 1.102 344 V HN 0.605 nan 8.190 nan 0.000 0.435 345 N N 4.519 123.328 118.700 0.182 0.000 2.434 345 N HA 0.393 5.206 4.740 0.121 0.000 0.273 345 N C -0.932 174.663 175.510 0.142 0.000 1.210 345 N CA -0.047 53.106 53.050 0.173 0.000 0.992 345 N CB 0.195 38.789 38.487 0.179 0.000 1.355 345 N HN 0.775 nan 8.380 nan 0.000 0.495 346 I N 3.646 124.284 120.570 0.114 0.000 2.656 346 I HA 0.431 4.674 4.170 0.121 0.000 0.292 346 I C -0.921 175.236 176.117 0.068 0.000 1.144 346 I CA -0.994 60.274 61.300 -0.053 0.000 1.038 346 I CB 1.631 39.595 38.000 -0.060 0.000 1.244 346 I HN 0.336 nan 8.210 nan 0.000 0.420 347 F N 4.494 124.406 119.950 -0.064 0.000 2.675 347 F HA 0.693 5.292 4.527 0.121 0.000 0.324 347 F C -0.845 174.951 175.800 -0.005 0.000 1.106 347 F CA -1.315 56.672 58.000 -0.020 0.000 0.970 347 F CB 0.483 39.464 39.000 -0.033 0.000 1.385 347 F HN 0.112 nan 8.300 nan 0.000 0.489 348 I N 2.359 123.094 120.570 0.276 0.000 2.754 348 I HA 0.158 4.400 4.170 0.121 0.000 0.285 348 I C -0.043 176.166 176.117 0.153 0.000 1.166 348 I CA -0.173 61.261 61.300 0.224 0.000 1.417 348 I CB 0.131 38.320 38.000 0.314 0.000 1.382 348 I HN 0.661 nan 8.210 nan 0.000 0.588 349 N N 8.022 126.771 118.700 0.083 0.000 2.408 349 N HA 0.265 5.077 4.740 0.121 0.000 0.257 349 N C -2.135 173.331 175.510 -0.073 0.000 1.064 349 N CA -1.866 51.191 53.050 0.012 0.000 0.952 349 N CB 1.408 39.936 38.487 0.068 0.000 1.093 349 N HN 0.268 nan 8.380 nan 0.000 0.490 350 P HA 0.049 nan 4.420 nan 0.000 0.230 350 P C 0.824 177.994 177.300 -0.216 0.000 1.158 350 P CA 0.789 63.349 63.100 -0.899 0.000 0.769 350 P CB 0.406 31.533 31.700 -0.955 0.000 0.807 351 R N -1.808 118.688 120.500 -0.007 0.000 2.119 351 R HA -0.018 4.395 4.340 0.121 0.000 0.222 351 R C 1.317 177.772 176.300 0.259 0.000 1.088 351 R CA 0.412 56.595 56.100 0.139 0.000 0.984 351 R CB -0.554 29.786 30.300 0.066 0.000 0.884 351 R HN 0.354 nan 8.270 nan 0.000 0.447 352 H N 0.985 120.154 119.070 0.164 0.000 2.732 352 H HA -0.025 4.601 4.556 0.118 0.000 0.351 352 H C 0.734 176.232 175.328 0.282 0.000 1.090 352 H CA 0.158 56.293 56.048 0.146 0.000 1.431 352 H CB 1.027 30.846 29.762 0.096 0.000 1.447 352 H HN -0.027 nan 8.280 nan 0.000 0.582 353 N N 3.300 122.022 118.700 0.038 0.000 2.139 353 N HA -0.275 4.537 4.740 0.121 0.000 0.199 353 N C 1.439 177.238 175.510 0.482 0.000 1.003 353 N CA 2.036 55.205 53.050 0.199 0.000 0.892 353 N CB -0.285 38.130 38.487 -0.120 0.000 1.039 353 N HN 0.626 nan 8.380 nan 0.000 0.461 354 Y N -1.837 118.786 120.300 0.539 0.000 2.314 354 Y HA -0.137 4.478 4.550 0.109 0.000 0.293 354 Y C 2.005 177.974 175.900 0.115 0.000 1.129 354 Y CA 0.090 58.289 58.100 0.165 0.000 1.201 354 Y CB -0.267 38.090 38.460 -0.173 0.000 0.999 354 Y HN 0.064 nan 8.280 nan 0.000 0.541 355 F N 0.471 120.525 119.950 0.174 0.000 2.091 355 F HA -0.345 4.253 4.527 0.119 0.000 0.299 355 F C 1.767 177.425 175.800 -0.238 0.000 1.103 355 F CA 1.495 59.438 58.000 -0.095 0.000 1.228 355 F CB -0.844 38.014 39.000 -0.238 0.000 0.984 355 F HN 0.020 nan 8.300 nan 0.000 0.477 356 Y N -0.195 120.157 120.300 0.087 0.000 2.263 356 Y HA -0.193 4.429 4.550 0.119 0.000 0.292 356 Y C 2.760 178.619 175.900 -0.068 0.000 1.130 356 Y CA 1.672 59.751 58.100 -0.035 0.000 1.179 356 Y CB -0.881 37.620 38.460 0.069 0.000 0.998 356 Y HN 0.146 nan 8.280 nan 0.000 0.532 357 Q N -0.352 119.537 119.800 0.148 0.000 2.050 357 Q HA -0.204 4.209 4.340 0.121 0.000 0.202 357 Q C 2.477 178.447 176.000 -0.049 0.000 0.980 357 Q CA 1.923 57.768 55.803 0.069 0.000 0.840 357 Q CB -0.374 28.427 28.738 0.106 0.000 0.898 357 Q HN 0.412 nan 8.270 nan 0.000 0.424 358 V N 0.711 120.562 119.914 -0.105 0.000 2.379 358 V HA -0.204 3.988 4.120 0.121 0.000 0.245 358 V C 2.174 178.147 176.094 -0.203 0.000 1.044 358 V CA 1.408 63.618 62.300 -0.150 0.000 1.036 358 V CB -0.312 31.424 31.823 -0.145 0.000 0.664 358 V HN 0.479 nan 8.190 nan 0.000 0.453 359 L N -0.370 120.644 121.223 -0.350 0.000 2.043 359 L HA -0.186 4.226 4.340 0.121 0.000 0.212 359 L C 2.278 179.022 176.870 -0.210 0.000 1.075 359 L CA 2.548 57.147 54.840 -0.401 0.000 0.752 359 L CB -0.287 41.413 42.059 -0.597 0.000 0.891 359 L HN 0.461 nan 8.230 nan 0.000 0.432 360 L N -0.720 120.400 121.223 -0.173 0.000 2.313 360 L HA -0.118 4.295 4.340 0.121 0.000 0.214 360 L C 2.337 179.127 176.870 -0.134 0.000 1.119 360 L CA 1.406 56.146 54.840 -0.168 0.000 0.809 360 L CB -0.401 41.568 42.059 -0.150 0.000 0.933 360 L HN 0.350 nan 8.230 nan 0.000 0.449 361 Q N -1.639 118.089 119.800 -0.120 0.000 2.049 361 Q HA -0.224 4.188 4.340 0.121 0.000 0.198 361 Q C 2.009 177.918 176.000 -0.151 0.000 0.971 361 Q CA 1.919 57.633 55.803 -0.150 0.000 0.833 361 Q CB -0.512 28.136 28.738 -0.151 0.000 0.896 361 Q HN 0.599 nan 8.270 nan 0.000 0.434 362 Y N 2.209 122.372 120.300 -0.227 0.000 1.977 362 Y HA -0.409 4.213 4.550 0.119 0.000 0.264 362 Y C 2.482 178.263 175.900 -0.198 0.000 1.167 362 Y CA 2.110 60.085 58.100 -0.209 0.000 1.102 362 Y CB -0.138 38.202 38.460 -0.200 0.000 0.948 362 Y HN -0.098 nan 8.280 nan 0.000 0.489 363 K N 0.757 121.216 120.400 0.099 0.000 2.015 363 K HA -0.268 4.124 4.320 0.121 0.000 0.220 363 K C 2.078 178.617 176.600 -0.102 0.000 1.055 363 K CA 2.597 58.884 56.287 0.001 0.000 0.951 363 K CB -0.925 31.540 32.500 -0.057 0.000 0.725 363 K HN 0.598 nan 8.250 nan 0.000 0.449 364 I N 0.639 121.133 120.570 -0.125 0.000 2.127 364 I HA -0.297 3.946 4.170 0.121 0.000 0.241 364 I C 2.495 178.528 176.117 -0.141 0.000 1.075 364 I CA 1.063 62.311 61.300 -0.088 0.000 1.334 364 I CB -0.375 37.556 38.000 -0.115 0.000 1.040 364 I HN -0.043 nan 8.210 nan 0.000 0.405 365 V N 1.260 120.941 119.914 -0.389 0.000 2.252 365 V HA -0.291 3.902 4.120 0.121 0.000 0.249 365 V C 2.667 178.564 176.094 -0.329 0.000 1.056 365 V CA 2.336 64.290 62.300 -0.577 0.000 1.022 365 V CB -1.620 29.781 31.823 -0.704 0.000 0.641 365 V HN 0.622 nan 8.190 nan 0.000 0.445 366 G N -0.131 108.451 108.800 -0.363 0.000 2.624 366 G HA2 -0.377 3.656 3.960 0.121 0.000 0.221 366 G HA3 -0.377 3.656 3.960 0.121 0.000 0.221 366 G C 1.227 176.025 174.900 -0.170 0.000 1.169 366 G CA 1.502 46.411 45.100 -0.317 0.000 0.771 366 G HN 0.529 nan 8.290 nan 0.000 0.598 367 D N -0.621 119.730 120.400 -0.082 0.000 2.178 367 D HA -0.048 4.665 4.640 0.121 0.000 0.202 367 D C 2.139 178.437 176.300 -0.004 0.000 0.974 367 D CA 0.615 54.597 54.000 -0.029 0.000 0.841 367 D CB -0.277 40.573 40.800 0.084 0.000 0.953 367 D HN 0.418 nan 8.370 nan 0.000 0.478 368 Y N 0.969 121.185 120.300 -0.140 0.000 2.114 368 Y HA -0.197 4.426 4.550 0.122 0.000 0.284 368 Y C 2.547 178.425 175.900 -0.037 0.000 1.143 368 Y CA 0.607 58.657 58.100 -0.084 0.000 1.135 368 Y CB -0.858 37.489 38.460 -0.189 0.000 0.980 368 Y HN -0.174 nan 8.280 nan 0.000 0.499 369 V N 0.299 120.270 119.914 0.094 0.000 2.219 369 V HA -0.371 3.821 4.120 0.121 0.000 0.248 369 V C 2.412 178.470 176.094 -0.060 0.000 1.053 369 V CA 2.041 64.364 62.300 0.038 0.000 1.009 369 V CB -0.834 30.978 31.823 -0.018 0.000 0.636 369 V HN 0.319 nan 8.190 nan 0.000 0.445 370 R N 0.039 120.432 120.500 -0.179 0.000 2.249 370 R HA -0.213 4.200 4.340 0.121 0.000 0.229 370 R C 1.880 178.000 176.300 -0.301 0.000 1.104 370 R CA 2.242 58.135 56.100 -0.345 0.000 0.876 370 R CB -1.062 28.828 30.300 -0.684 0.000 0.871 370 R HN 0.652 nan 8.270 nan 0.000 0.426 371 H N -0.206 118.845 119.070 -0.030 0.000 2.749 371 H HA 0.090 4.718 4.556 0.120 0.000 0.306 371 H C 1.067 176.376 175.328 -0.032 0.000 1.091 371 H CA 0.766 56.790 56.048 -0.040 0.000 1.180 371 H CB -0.057 29.661 29.762 -0.073 0.000 1.349 371 H HN 0.333 nan 8.280 nan 0.000 0.570 372 S N -2.145 113.590 115.700 0.059 0.000 2.787 372 S HA 0.289 4.831 4.470 0.121 0.000 0.255 372 S C 1.526 176.160 174.600 0.057 0.000 1.051 372 S CA 0.192 58.433 58.200 0.068 0.000 1.124 372 S CB 0.874 64.135 63.200 0.102 0.000 1.104 372 S HN 0.379 nan 8.310 nan 0.000 0.623 373 G N 0.007 108.830 108.800 0.038 0.000 4.449 373 G HA2 0.490 4.522 3.960 0.121 0.000 0.195 373 G HA3 0.490 4.522 3.960 0.121 0.000 0.195 373 G C 0.771 175.678 174.900 0.013 0.000 0.806 373 G CA 0.354 45.470 45.100 0.028 0.000 0.774 373 G HN 1.355 nan 8.290 nan 0.000 0.508 374 G N -0.456 108.343 108.800 -0.001 0.000 2.697 374 G HA2 0.335 4.367 3.960 0.121 0.000 0.240 374 G HA3 0.335 4.367 3.960 0.121 0.000 0.240 374 G C 0.899 175.782 174.900 -0.028 0.000 1.346 374 G CA 1.141 46.225 45.100 -0.027 0.000 0.887 374 G HN 1.874 nan 8.290 nan 0.000 0.569 375 G N -1.736 107.045 108.800 -0.032 0.000 4.378 375 G HA2 0.217 4.250 3.960 0.121 0.000 0.214 375 G HA3 0.217 4.250 3.960 0.121 0.000 0.214 375 G C 0.438 175.323 174.900 -0.025 0.000 0.740 375 G CA 0.883 45.968 45.100 -0.025 0.000 0.826 375 G HN 0.749 nan 8.290 nan 0.000 0.549 381 C N -0.267 119.020 119.300 -0.022 0.000 2.374 381 C HA 0.618 5.150 4.460 0.121 0.000 0.412 381 C C 1.295 176.248 174.990 -0.062 0.000 1.421 381 C CA 1.417 60.410 59.018 -0.041 0.000 2.484 381 C CB -0.979 26.731 27.740 -0.051 0.000 2.598 381 C HN 0.587 nan 8.230 nan 0.000 0.584 382 S N 1.910 117.565 115.700 -0.076 0.000 2.667 382 S HA 0.862 5.405 4.470 0.121 0.000 0.292 382 S C -2.862 171.654 174.600 -0.140 0.000 1.108 382 S CA -0.598 57.513 58.200 -0.150 0.000 0.992 382 S CB 0.867 63.918 63.200 -0.247 0.000 1.269 382 S HN 0.526 nan 8.310 nan 0.000 0.528 383 P HA 0.626 nan 4.420 nan 0.000 0.310 383 P C -1.621 175.623 177.300 -0.094 0.000 1.259 383 P CA -1.010 61.989 63.100 -0.169 0.000 0.928 383 P CB 1.316 32.872 31.700 -0.239 0.000 1.372 384 R N -0.659 119.801 120.500 -0.068 0.000 2.732 384 R HA 0.685 5.098 4.340 0.121 0.000 0.278 384 R C -0.728 175.523 176.300 -0.082 0.000 0.976 384 R CA -0.894 55.189 56.100 -0.028 0.000 0.963 384 R CB 1.737 32.002 30.300 -0.058 0.000 1.150 384 R HN 0.266 nan 8.270 nan 0.000 0.478 385 V N -0.036 119.849 119.914 -0.048 0.000 2.735 385 V HA 0.637 4.830 4.120 0.121 0.000 0.310 385 V C -0.666 175.345 176.094 -0.138 0.000 1.061 385 V CA -1.066 61.166 62.300 -0.114 0.000 0.913 385 V CB 2.082 33.881 31.823 -0.041 0.000 1.005 385 V HN 0.806 nan 8.190 nan 0.000 0.428 386 N N 1.325 119.907 118.700 -0.197 0.000 2.357 386 N HA 0.819 5.631 4.740 0.121 0.000 0.284 386 N C -1.126 174.390 175.510 0.010 0.000 1.236 386 N CA -0.847 52.160 53.050 -0.072 0.000 0.774 386 N CB 2.409 40.849 38.487 -0.077 0.000 1.534 386 N HN 0.868 nan 8.380 nan 0.000 0.478 387 I N -1.864 118.757 120.570 0.084 0.000 2.676 387 I HA 0.775 5.017 4.170 0.121 0.000 0.309 387 I C -0.812 175.399 176.117 0.156 0.000 0.990 387 I CA -0.946 60.404 61.300 0.082 0.000 1.168 387 I CB 1.335 39.393 38.000 0.097 0.000 1.343 387 I HN 0.135 nan 8.210 nan 0.000 0.482 388 V N 2.866 122.851 119.914 0.119 0.000 2.524 388 V HA 0.441 4.633 4.120 0.121 0.000 0.297 388 V C -0.508 175.641 176.094 0.092 0.000 1.035 388 V CA -0.293 62.086 62.300 0.131 0.000 0.867 388 V CB 1.736 33.623 31.823 0.106 0.000 1.004 388 V HN 0.906 nan 8.190 nan 0.000 0.426 389 T N 4.704 119.325 114.554 0.112 0.000 2.874 389 T HA 0.664 5.086 4.350 0.121 0.000 0.321 389 T C 0.162 174.783 174.700 -0.131 0.000 1.075 389 T CA -0.193 61.915 62.100 0.014 0.000 0.966 389 T CB 1.264 70.166 68.868 0.058 0.000 1.001 389 T HN 0.839 nan 8.240 nan 0.000 0.476 390 A N 3.480 126.223 122.820 -0.127 0.000 2.306 390 A HA 0.840 5.232 4.320 0.121 0.000 0.314 390 A C -0.763 176.726 177.584 -0.160 0.000 1.164 390 A CA -0.557 51.449 52.037 -0.052 0.000 0.822 390 A CB 0.317 19.380 19.000 0.106 0.000 1.130 390 A HN 0.709 nan 8.150 nan 0.000 0.496 391 F N 0.860 120.867 119.950 0.096 0.000 2.495 391 F HA 0.692 5.295 4.527 0.126 0.000 0.327 391 F C -0.439 175.398 175.800 0.061 0.000 1.103 391 F CA -0.299 57.849 58.000 0.247 0.000 0.949 391 F CB 1.784 40.946 39.000 0.270 0.000 1.142 391 F HN 0.458 nan 8.300 nan 0.000 0.457 392 F N 1.398 121.614 119.950 0.443 0.000 2.598 392 F HA 0.743 5.345 4.527 0.125 0.000 0.327 392 F C -0.134 175.651 175.800 -0.025 0.000 1.057 392 F CA -1.064 57.083 58.000 0.245 0.000 0.957 392 F CB 2.128 41.354 39.000 0.377 0.000 1.278 392 F HN 0.380 nan 8.300 nan 0.000 0.484 393 R N 0.509 120.981 120.500 -0.047 0.000 2.888 393 R HA 0.631 5.044 4.340 0.121 0.000 0.266 393 R C -1.442 174.747 176.300 -0.185 0.000 1.020 393 R CA -1.218 54.557 56.100 -0.542 0.000 0.963 393 R CB 1.773 31.432 30.300 -1.068 0.000 1.197 393 R HN 0.463 nan 8.270 nan 0.000 0.481 394 K N 1.481 121.744 120.400 -0.228 0.000 2.185 394 K HA 0.210 4.603 4.320 0.121 0.000 0.271 394 K C -0.242 176.329 176.600 -0.048 0.000 1.013 394 K CA -0.554 55.687 56.287 -0.077 0.000 0.943 394 K CB 0.916 33.370 32.500 -0.076 0.000 0.998 394 K HN 0.410 nan 8.250 nan 0.000 0.468 395 R N 1.269 121.770 120.500 0.002 0.000 2.458 395 R HA -0.010 4.403 4.340 0.121 0.000 0.303 395 R C 0.412 176.714 176.300 0.003 0.000 1.013 395 R CA 0.068 56.176 56.100 0.013 0.000 1.026 395 R CB 0.609 30.927 30.300 0.030 0.000 0.948 395 R HN 0.460 nan 8.270 nan 0.000 0.417 396 S N 3.461 119.164 115.700 0.005 0.000 2.592 396 S HA 0.144 4.687 4.470 0.121 0.000 0.271 396 S C -0.993 173.611 174.600 0.007 0.000 1.326 396 S CA -1.637 56.563 58.200 0.001 0.000 1.024 396 S CB 0.713 63.915 63.200 0.004 0.000 0.921 396 S HN 0.477 nan 8.310 nan 0.000 0.527 397 P HA -0.137 nan 4.420 nan 0.000 0.217 397 P C 0.990 178.297 177.300 0.011 0.000 1.148 397 P CA 1.261 64.366 63.100 0.008 0.000 0.834 397 P CB -0.007 31.697 31.700 0.007 0.000 0.783 398 L N -0.778 120.451 121.223 0.010 0.000 2.645 398 L HA 0.099 4.511 4.340 0.121 0.000 0.235 398 L C 0.325 177.206 176.870 0.019 0.000 1.150 398 L CA 0.166 55.014 54.840 0.013 0.000 0.911 398 L CB -0.384 41.681 42.059 0.011 0.000 1.077 398 L HN -0.150 nan 8.230 nan 0.000 0.438 399 D N 1.482 121.895 120.400 0.021 0.000 2.233 399 D HA 0.230 4.942 4.640 0.121 0.000 0.240 399 D C -2.079 174.236 176.300 0.026 0.000 1.074 399 D CA -1.556 52.460 54.000 0.027 0.000 0.838 399 D CB 1.210 42.029 40.800 0.032 0.000 1.124 399 D HN -0.104 nan 8.370 nan 0.000 0.475 400 P HA -0.116 nan 4.420 nan 0.000 0.255 400 P C 0.638 177.952 177.300 0.024 0.000 1.151 400 P CA 0.042 63.157 63.100 0.025 0.000 0.767 400 P CB 0.344 32.060 31.700 0.026 0.000 0.736 401 A N 3.394 126.227 122.820 0.021 0.000 2.159 401 A HA -0.161 4.232 4.320 0.121 0.000 0.222 401 A C 1.200 178.797 177.584 0.022 0.000 1.163 401 A CA 2.059 54.109 52.037 0.021 0.000 0.664 401 A CB -0.732 18.278 19.000 0.017 0.000 0.803 401 A HN 0.647 nan 8.150 nan 0.000 0.470 402 T N -2.453 112.114 114.554 0.022 0.000 2.916 402 T HA 0.523 4.945 4.350 0.121 0.000 0.298 402 T C -1.102 173.613 174.700 0.025 0.000 1.031 402 T CA -0.574 61.540 62.100 0.023 0.000 0.993 402 T CB 1.184 70.064 68.868 0.019 0.000 1.045 402 T HN 0.233 nan 8.240 nan 0.000 0.454 403 C N 3.386 122.703 119.300 0.028 0.000 2.712 403 C HA 0.959 5.492 4.460 0.121 0.000 0.308 403 C C 0.217 175.223 174.990 0.027 0.000 1.201 403 C CA -0.515 58.522 59.018 0.031 0.000 1.554 403 C CB 1.565 29.329 27.740 0.039 0.000 2.117 403 C HN 1.142 nan 8.230 nan 0.000 0.480 404 T N 0.027 114.595 114.554 0.024 0.000 2.901 404 T HA 0.723 5.145 4.350 0.121 0.000 0.293 404 T C -0.993 173.716 174.700 0.015 0.000 1.084 404 T CA -0.697 61.414 62.100 0.018 0.000 1.008 404 T CB 0.859 69.734 68.868 0.012 0.000 1.170 404 T HN 0.478 nan 8.240 nan 0.000 0.509 405 L N 2.453 123.681 121.223 0.008 0.000 2.290 405 L HA 0.546 4.959 4.340 0.121 0.000 0.284 405 L C 1.621 178.486 176.870 -0.008 0.000 1.078 405 L CA 0.318 55.157 54.840 -0.002 0.000 0.815 405 L CB 0.243 42.296 42.059 -0.010 0.000 1.162 405 L HN 1.266 nan 8.230 nan 0.000 0.435 406 G N 2.779 111.573 108.800 -0.009 0.000 2.652 406 G HA2 -0.374 3.658 3.960 0.121 0.000 0.318 406 G HA3 -0.374 3.658 3.960 0.121 0.000 0.318 406 G C 0.941 175.840 174.900 -0.002 0.000 1.295 406 G CA 0.606 45.700 45.100 -0.009 0.000 0.999 406 G HN 0.597 nan 8.290 nan 0.000 0.548 407 S N 1.074 116.772 115.700 -0.004 0.000 2.387 407 S HA 0.188 4.730 4.470 0.121 0.000 0.221 407 S C 0.805 175.405 174.600 0.001 0.000 1.041 407 S CA 1.790 59.990 58.200 -0.000 0.000 0.959 407 S CB -0.014 63.185 63.200 -0.002 0.000 0.843 407 S HN 0.952 nan 8.310 nan 0.000 0.488 408 D N 0.489 120.888 120.400 -0.001 0.000 3.060 408 D HA 0.352 5.064 4.640 0.121 0.000 0.326 408 D C -0.987 175.313 176.300 -0.000 0.000 1.253 408 D CA -0.390 53.610 54.000 0.000 0.000 0.737 408 D CB -0.055 40.745 40.800 -0.000 0.000 1.260 408 D HN 0.103 nan 8.370 nan 0.000 0.542 409 L N 0.419 121.642 121.223 0.001 0.000 2.427 409 L HA 0.459 4.872 4.340 0.121 0.000 0.264 409 L C -1.058 175.816 176.870 0.007 0.000 0.989 409 L CA -1.053 53.788 54.840 0.001 0.000 0.865 409 L CB 1.375 43.431 42.059 -0.004 0.000 1.209 409 L HN 0.294 nan 8.230 nan 0.000 0.430 410 L N 4.287 125.515 121.223 0.008 0.000 2.737 410 L HA -0.039 4.373 4.340 0.121 0.000 0.279 410 L C 0.089 176.970 176.870 0.017 0.000 1.200 410 L CA 0.394 55.242 54.840 0.013 0.000 0.952 410 L CB 0.288 42.353 42.059 0.011 0.000 1.240 410 L HN 0.709 nan 8.230 nan 0.000 0.486 411 L N 5.346 126.584 121.223 0.024 0.000 2.433 411 L HA 0.147 4.560 4.340 0.121 0.000 0.275 411 L C 0.257 177.147 176.870 0.033 0.000 1.128 411 L CA -0.038 54.823 54.840 0.035 0.000 0.875 411 L CB 0.428 42.516 42.059 0.047 0.000 1.171 411 L HN 0.589 nan 8.230 nan 0.000 0.463 412 D N 4.033 124.451 120.400 0.029 0.000 2.478 412 D HA 0.054 4.767 4.640 0.121 0.000 0.234 412 D C 1.224 177.540 176.300 0.028 0.000 1.154 412 D CA 0.914 54.928 54.000 0.023 0.000 0.874 412 D CB 1.353 42.162 40.800 0.015 0.000 1.198 412 D HN 0.788 nan 8.370 nan 0.000 0.455 413 A N 2.365 125.199 122.820 0.023 0.000 2.019 413 A HA -0.139 4.254 4.320 0.121 0.000 0.219 413 A C 2.009 179.609 177.584 0.027 0.000 1.164 413 A CA 1.918 53.970 52.037 0.025 0.000 0.644 413 A CB -0.562 18.451 19.000 0.021 0.000 0.805 413 A HN 0.579 nan 8.150 nan 0.000 0.449 414 S N -1.064 114.649 115.700 0.022 0.000 2.528 414 S HA 0.217 4.759 4.470 0.121 0.000 0.219 414 S C 0.479 175.094 174.600 0.024 0.000 0.985 414 S CA 0.073 58.286 58.200 0.022 0.000 0.914 414 S CB -0.387 62.822 63.200 0.015 0.000 0.776 414 S HN 0.132 nan 8.310 nan 0.000 0.526 415 V N 3.342 123.271 119.914 0.025 0.000 2.614 415 V HA 0.227 4.419 4.120 0.121 0.000 0.291 415 V C 0.469 176.612 176.094 0.082 0.000 1.049 415 V CA -0.594 61.719 62.300 0.022 0.000 1.038 415 V CB 0.551 32.391 31.823 0.027 0.000 0.980 415 V HN 0.271 nan 8.190 nan 0.000 0.481 416 E N 2.744 123.002 120.200 0.096 0.000 2.478 416 E HA 0.144 4.566 4.350 0.121 0.000 0.262 416 E C -0.310 176.511 176.600 0.368 0.000 1.243 416 E CA 0.152 56.681 56.400 0.214 0.000 1.039 416 E CB 0.257 30.131 29.700 0.289 0.000 0.983 416 E HN 0.511 nan 8.360 nan 0.000 0.479 417 I N 3.107 123.875 120.570 0.329 0.000 2.304 417 I HA 0.179 4.421 4.170 0.121 0.000 0.291 417 I C -2.086 174.094 176.117 0.105 0.000 1.018 417 I CA -2.302 59.124 61.300 0.210 0.000 1.260 417 I CB 1.156 39.210 38.000 0.090 0.000 1.390 417 I HN 0.233 nan 8.210 nan 0.000 0.475 418 P HA -0.046 nan 4.420 nan 0.000 0.264 418 P C 0.217 177.383 177.300 -0.223 0.000 1.183 418 P CA 0.329 63.082 63.100 -0.577 0.000 0.763 418 P CB 1.486 32.973 31.700 -0.354 0.000 0.807 419 V N 1.869 121.673 119.914 -0.184 0.000 3.251 419 V HA 0.378 4.571 4.120 0.121 0.000 0.239 419 V C 0.672 176.804 176.094 0.064 0.000 1.332 419 V CA 1.232 63.542 62.300 0.018 0.000 1.224 419 V CB 0.534 32.354 31.823 -0.006 0.000 1.004 419 V HN 0.775 nan 8.190 nan 0.000 0.464 420 A N -0.441 122.421 122.820 0.070 0.000 2.594 420 A HA 0.769 5.162 4.320 0.121 0.000 0.295 420 A C -1.741 175.997 177.584 0.256 0.000 1.071 420 A CA -0.344 51.763 52.037 0.117 0.000 0.685 420 A CB 2.142 21.128 19.000 -0.024 0.000 1.285 420 A HN 0.016 nan 8.150 nan 0.000 0.405 421 V N 1.733 121.782 119.914 0.226 0.000 2.483 421 V HA 0.479 4.672 4.120 0.121 0.000 0.297 421 V C -0.945 175.337 176.094 0.314 0.000 1.027 421 V CA -0.412 62.044 62.300 0.259 0.000 0.855 421 V CB 1.464 33.366 31.823 0.132 0.000 0.995 421 V HN 0.846 nan 8.190 nan 0.000 0.424 422 L N 6.855 128.280 121.223 0.337 0.000 2.257 422 L HA 0.614 5.026 4.340 0.121 0.000 0.290 422 L C -0.349 176.667 176.870 0.243 0.000 1.044 422 L CA 0.271 55.271 54.840 0.267 0.000 0.810 422 L CB 1.381 43.658 42.059 0.364 0.000 1.193 422 L HN 0.463 nan 8.230 nan 0.000 0.425 423 V N 4.282 124.340 119.914 0.240 0.000 2.427 423 V HA 0.527 4.720 4.120 0.121 0.000 0.286 423 V C 0.162 176.372 176.094 0.194 0.000 1.034 423 V CA -0.379 62.072 62.300 0.253 0.000 0.893 423 V CB 1.523 33.552 31.823 0.344 0.000 0.982 423 V HN 0.820 nan 8.190 nan 0.000 0.452 424 T N 7.114 121.781 114.554 0.190 0.000 2.906 424 T HA 0.404 4.827 4.350 0.121 0.000 0.302 424 T C -2.765 172.015 174.700 0.133 0.000 1.002 424 T CA -1.086 61.109 62.100 0.159 0.000 0.988 424 T CB 1.886 70.859 68.868 0.176 0.000 0.972 424 T HN 0.398 nan 8.240 nan 0.000 0.447 425 P HA 0.315 nan 4.420 nan 0.000 0.271 425 P C -0.784 176.563 177.300 0.077 0.000 1.218 425 P CA -0.413 62.727 63.100 0.067 0.000 0.780 425 P CB 0.654 32.388 31.700 0.056 0.000 0.901 426 V N 3.262 123.203 119.914 0.044 0.000 2.628 426 V HA 0.330 4.523 4.120 0.121 0.000 0.306 426 V C 0.049 176.148 176.094 0.009 0.000 1.045 426 V CA -0.697 61.638 62.300 0.059 0.000 0.905 426 V CB 2.264 34.105 31.823 0.031 0.000 0.997 426 V HN 0.209 nan 8.190 nan 0.000 0.436 427 V N 6.040 125.972 119.914 0.030 0.000 2.398 427 V HA 0.531 4.723 4.120 0.121 0.000 0.286 427 V C -0.462 175.599 176.094 -0.055 0.000 1.026 427 V CA -0.453 61.827 62.300 -0.033 0.000 0.868 427 V CB 1.534 33.339 31.823 -0.031 0.000 0.982 427 V HN 0.650 nan 8.190 nan 0.000 0.443 428 L N 6.816 127.907 121.223 -0.221 0.000 2.377 428 L HA 0.527 4.940 4.340 0.121 0.000 0.270 428 L C -2.653 174.073 176.870 -0.240 0.000 0.991 428 L CA -1.526 53.141 54.840 -0.288 0.000 0.851 428 L CB 1.841 43.532 42.059 -0.612 0.000 1.218 428 L HN 0.444 nan 8.230 nan 0.000 0.420 429 P HA 0.215 nan 4.420 nan 0.000 0.287 429 P C 0.047 177.308 177.300 -0.064 0.000 1.294 429 P CA -0.462 62.595 63.100 -0.072 0.000 0.776 429 P CB 1.044 32.725 31.700 -0.032 0.000 0.889 430 D N 1.322 121.690 120.400 -0.054 0.000 2.157 430 D HA -0.264 4.448 4.640 0.121 0.000 0.191 430 D C 1.823 178.118 176.300 -0.009 0.000 1.004 430 D CA 1.961 55.944 54.000 -0.028 0.000 0.854 430 D CB -0.517 40.281 40.800 -0.003 0.000 0.936 430 D HN 0.458 nan 8.370 nan 0.000 0.446 431 S N 0.456 116.156 115.700 -0.000 0.000 2.429 431 S HA -0.264 4.279 4.470 0.121 0.000 0.251 431 S C 2.148 176.761 174.600 0.021 0.000 1.104 431 S CA 2.477 60.684 58.200 0.013 0.000 1.130 431 S CB -0.510 62.697 63.200 0.011 0.000 1.000 431 S HN 0.179 nan 8.310 nan 0.000 0.449 432 V N 1.466 121.390 119.914 0.017 0.000 2.346 432 V HA -0.004 4.189 4.120 0.121 0.000 0.244 432 V C 2.404 178.508 176.094 0.017 0.000 1.037 432 V CA 1.676 64.001 62.300 0.042 0.000 1.029 432 V CB -0.694 31.175 31.823 0.077 0.000 0.663 432 V HN 0.524 nan 8.190 nan 0.000 0.454 433 I N -0.567 119.981 120.570 -0.038 0.000 2.076 433 I HA -0.255 3.987 4.170 0.121 0.000 0.237 433 I C 2.734 178.833 176.117 -0.029 0.000 1.059 433 I CA 1.377 62.638 61.300 -0.066 0.000 1.317 433 I CB -0.502 37.444 38.000 -0.089 0.000 1.037 433 I HN 0.197 nan 8.210 nan 0.000 0.398 434 R N 1.462 121.958 120.500 -0.006 0.000 2.273 434 R HA -0.271 4.142 4.340 0.121 0.000 0.229 434 R C 2.118 178.440 176.300 0.037 0.000 1.104 434 R CA 1.946 58.058 56.100 0.020 0.000 0.870 434 R CB -0.990 29.326 30.300 0.026 0.000 0.894 434 R HN 0.314 nan 8.270 nan 0.000 0.421 435 K N -1.061 119.366 120.400 0.046 0.000 2.020 435 K HA -0.137 4.255 4.320 0.121 0.000 0.212 435 K C 2.194 178.841 176.600 0.078 0.000 1.050 435 K CA 2.163 58.487 56.287 0.063 0.000 0.929 435 K CB -0.405 32.135 32.500 0.068 0.000 0.714 435 K HN 0.301 nan 8.250 nan 0.000 0.443 436 T N 1.917 116.523 114.554 0.087 0.000 2.652 436 T HA -0.143 4.280 4.350 0.121 0.000 0.267 436 T C 1.827 176.574 174.700 0.080 0.000 1.039 436 T CA 1.162 63.330 62.100 0.115 0.000 1.153 436 T CB -0.191 68.769 68.868 0.152 0.000 0.863 436 T HN 0.124 nan 8.240 nan 0.000 0.428 437 L N 0.935 122.170 121.223 0.021 0.000 2.093 437 L HA -0.078 4.334 4.340 0.121 0.000 0.208 437 L C 2.927 179.893 176.870 0.160 0.000 1.085 437 L CA 1.323 56.152 54.840 -0.019 0.000 0.755 437 L CB -0.580 41.373 42.059 -0.176 0.000 0.904 437 L HN 0.378 nan 8.230 nan 0.000 0.435 438 S N -0.828 114.943 115.700 0.119 0.000 2.355 438 S HA -0.238 4.304 4.470 0.121 0.000 0.222 438 S C 2.160 176.840 174.600 0.132 0.000 1.031 438 S CA 1.995 60.273 58.200 0.129 0.000 0.993 438 S CB -0.449 62.806 63.200 0.091 0.000 0.859 438 S HN 0.511 nan 8.310 nan 0.000 0.453 439 T N 0.472 115.094 114.554 0.114 0.000 2.803 439 T HA 0.015 4.438 4.350 0.121 0.000 0.269 439 T C 1.828 176.613 174.700 0.142 0.000 1.052 439 T CA 1.845 64.010 62.100 0.108 0.000 1.136 439 T CB -0.854 68.066 68.868 0.085 0.000 0.864 439 T HN 0.572 nan 8.240 nan 0.000 0.467 440 A N 1.031 123.966 122.820 0.191 0.000 1.898 440 A HA 0.489 4.882 4.320 0.121 0.000 0.214 440 A C 2.866 180.610 177.584 0.266 0.000 1.183 440 A CA 1.552 53.737 52.037 0.246 0.000 0.622 440 A CB -1.376 17.816 19.000 0.321 0.000 0.824 440 A HN 0.766 nan 8.150 nan 0.000 0.444 441 A N -0.037 122.956 122.820 0.288 0.000 1.917 441 A HA 0.033 4.426 4.320 0.121 0.000 0.219 441 A C 2.436 180.131 177.584 0.185 0.000 1.182 441 A CA 2.209 54.335 52.037 0.149 0.000 0.633 441 A CB -1.651 17.422 19.000 0.122 0.000 0.819 441 A HN 0.906 nan 8.150 nan 0.000 0.448 442 G N 0.217 109.107 108.800 0.151 0.000 2.855 442 G HA2 -0.420 3.612 3.960 0.121 0.000 0.227 442 G HA3 -0.420 3.612 3.960 0.121 0.000 0.227 442 G C 1.944 176.929 174.900 0.143 0.000 1.245 442 G CA 2.793 47.965 45.100 0.119 0.000 0.781 442 G HN 1.005 nan 8.290 nan 0.000 0.666 443 S N -0.693 115.102 115.700 0.159 0.000 2.383 443 S HA -0.145 4.398 4.470 0.121 0.000 0.227 443 S C 1.910 176.643 174.600 0.221 0.000 1.026 443 S CA 1.400 59.696 58.200 0.161 0.000 0.981 443 S CB -0.676 62.607 63.200 0.138 0.000 0.818 443 S HN 0.624 nan 8.310 nan 0.000 0.472 444 W N 2.905 124.258 121.300 0.088 0.000 2.280 444 W HA -0.313 4.416 4.660 0.116 0.000 0.332 444 W C 2.434 179.055 176.519 0.169 0.000 1.300 444 W CA 2.448 59.871 57.345 0.130 0.000 1.274 444 W CB -0.343 29.114 29.460 -0.004 0.000 1.141 444 W HN 0.228 nan 8.180 nan 0.000 0.474 445 K N 0.379 120.979 120.400 0.333 0.000 2.097 445 K HA -0.035 4.358 4.320 0.121 0.000 0.205 445 K C 2.033 178.635 176.600 0.003 0.000 1.050 445 K CA 1.820 58.188 56.287 0.134 0.000 0.938 445 K CB -1.074 31.478 32.500 0.086 0.000 0.718 445 K HN 0.134 nan 8.250 nan 0.000 0.442 446 A N -0.336 122.511 122.820 0.044 0.000 1.908 446 A HA -0.192 4.200 4.320 0.121 0.000 0.218 446 A C 2.293 179.876 177.584 -0.003 0.000 1.181 446 A CA 1.753 53.800 52.037 0.017 0.000 0.627 446 A CB -0.932 18.099 19.000 0.051 0.000 0.818 446 A HN 0.542 nan 8.150 nan 0.000 0.445 447 Y N -0.032 120.187 120.300 -0.134 0.000 2.153 447 Y HA 0.086 4.711 4.550 0.125 0.000 0.289 447 Y C 2.704 178.395 175.900 -0.347 0.000 1.119 447 Y CA 1.289 59.257 58.100 -0.219 0.000 1.116 447 Y CB -0.559 37.795 38.460 -0.176 0.000 1.004 447 Y HN 0.334 nan 8.280 nan 0.000 0.501 448 A N 0.931 123.676 122.820 -0.125 0.000 1.923 448 A HA -0.396 3.996 4.320 0.121 0.000 0.222 448 A C 1.880 179.421 177.584 -0.072 0.000 1.258 448 A CA 2.616 54.582 52.037 -0.117 0.000 0.670 448 A CB -1.388 17.436 19.000 -0.293 0.000 0.834 448 A HN 0.661 nan 8.150 nan 0.000 0.470 449 D N 0.234 120.565 120.400 -0.116 0.000 2.177 449 D HA -0.176 4.536 4.640 0.121 0.000 0.189 449 D C 0.953 177.135 176.300 -0.196 0.000 1.002 449 D CA 1.846 55.779 54.000 -0.112 0.000 0.845 449 D CB -0.687 40.054 40.800 -0.098 0.000 0.960 449 D HN 0.797 nan 8.370 nan 0.000 0.447 450 N N -0.980 117.549 118.700 -0.285 0.000 2.484 450 N HA 0.122 4.935 4.740 0.121 0.000 0.245 450 N C 0.132 175.324 175.510 -0.530 0.000 1.184 450 N CA 0.159 53.007 53.050 -0.337 0.000 0.884 450 N CB 0.852 39.162 38.487 -0.295 0.000 1.182 450 N HN -0.042 nan 8.380 nan 0.000 0.493 451 T N -1.579 112.605 114.554 -0.616 0.000 3.123 451 T HA 0.257 4.679 4.350 0.121 0.000 0.259 451 T C -0.664 173.373 174.700 -1.104 0.000 0.871 451 T CA -0.020 61.508 62.100 -0.952 0.000 0.857 451 T CB 0.263 68.298 68.868 -1.388 0.000 1.267 451 T HN 0.095 nan 8.240 nan 0.000 0.556 452 F N 1.455 121.227 119.950 -0.296 0.000 2.577 452 F HA 0.474 5.072 4.527 0.118 0.000 0.318 452 F C -0.230 175.462 175.800 -0.179 0.000 1.065 452 F CA -1.171 56.690 58.000 -0.232 0.000 0.929 452 F CB 1.416 40.273 39.000 -0.239 0.000 1.237 452 F HN -0.184 nan 8.300 nan 0.000 0.468 453 D N 0.978 121.397 120.400 0.033 0.000 2.561 453 D HA 0.130 4.843 4.640 0.121 0.000 0.232 453 D C 0.367 176.660 176.300 -0.011 0.000 1.198 453 D CA 0.518 54.505 54.000 -0.022 0.000 0.826 453 D CB 0.373 41.145 40.800 -0.047 0.000 0.992 453 D HN 0.540 nan 8.370 nan 0.000 0.490 454 T N -0.866 113.703 114.554 0.025 0.000 4.041 454 T HA 0.169 4.592 4.350 0.121 0.000 0.149 454 T C -0.462 174.234 174.700 -0.007 0.000 0.492 454 T CA -0.331 61.770 62.100 0.002 0.000 0.876 454 T CB -1.252 67.585 68.868 -0.052 0.000 1.330 454 T HN 0.153 nan 8.240 nan 0.000 0.509 455 A N 3.405 126.252 122.820 0.045 0.000 2.586 455 A HA 0.541 4.933 4.320 0.121 0.000 0.231 455 A C -1.939 175.707 177.584 0.104 0.000 1.055 455 A CA -0.255 51.788 52.037 0.010 0.000 0.756 455 A CB -0.166 18.854 19.000 0.034 0.000 0.988 455 A HN 0.536 nan 8.150 nan 0.000 0.509 456 P HA 0.219 nan 4.420 nan 0.000 0.277 456 P C -0.876 176.672 177.300 0.414 0.000 1.276 456 P CA -0.275 63.023 63.100 0.331 0.000 0.788 456 P CB 0.378 32.325 31.700 0.411 0.000 1.114 457 W N -0.232 121.196 121.300 0.214 0.000 2.429 457 W HA 0.374 5.108 4.660 0.122 0.000 0.314 457 W C -0.701 175.931 176.519 0.189 0.000 1.062 457 W CA -0.152 57.307 57.345 0.190 0.000 1.211 457 W CB 0.817 30.362 29.460 0.142 0.000 1.305 457 W HN -0.004 nan 8.180 nan 0.000 0.476 458 V N 7.802 127.800 119.914 0.141 0.000 2.740 458 V HA 0.059 4.252 4.120 0.121 0.000 0.303 458 V C -1.366 174.844 176.094 0.193 0.000 1.054 458 V CA -1.217 61.145 62.300 0.104 0.000 1.106 458 V CB 0.281 32.117 31.823 0.022 0.000 0.957 458 V HN 0.329 nan 8.190 nan 0.000 0.486 459 P HA 0.080 nan 4.420 nan 0.000 0.269 459 P C -0.204 177.189 177.300 0.154 0.000 1.209 459 P CA -0.106 63.092 63.100 0.164 0.000 0.776 459 P CB 0.517 32.277 31.700 0.101 0.000 0.876 460 S N 1.136 116.939 115.700 0.171 0.000 2.552 460 S HA 0.327 4.870 4.470 0.121 0.000 0.289 460 S C 1.220 175.886 174.600 0.110 0.000 1.304 460 S CA 1.201 59.491 58.200 0.149 0.000 1.063 460 S CB -0.765 62.523 63.200 0.147 0.000 0.848 460 S HN 0.906 nan 8.310 nan 0.000 0.499 461 G N 2.701 111.561 108.800 0.100 0.000 2.324 461 G HA2 -0.168 3.864 3.960 0.121 0.000 0.292 461 G HA3 -0.168 3.864 3.960 0.121 0.000 0.292 461 G C -0.500 174.452 174.900 0.086 0.000 1.079 461 G CA 0.341 45.491 45.100 0.084 0.000 1.026 461 G HN 0.637 nan 8.290 nan 0.000 0.506 462 L N 0.000 121.279 121.223 0.093 0.000 2.949 462 L HA 0.000 4.412 4.340 0.121 0.000 0.249 462 L CA 0.000 54.907 54.840 0.111 0.000 0.813 462 L CB 0.000 42.133 42.059 0.122 0.000 0.961 462 L HN 0.000 nan 8.230 nan 0.000 0.502