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 2p4h_1_X DATA FIRST_RESID 5 DATA SEQUENCE KGRVCVTGGT GFLGSWIIKS LLENGYSVNT TIRADXXXXR DVSFLTNLPG DATA SEQUENCE ASEKLHFFNA DLSNPDSFAA AIEGCVGIFH TASPIXXXXX XXXEIVTKRT DATA SEQUENCE VDGALGILKA CVNSKTVKRF IYTSSGSAVS FNGKDKDVLD ESDWSDVDLL DATA SEQUENCE RSVKPFGWNY AVSKTLAEKA VLEFGEQNGI DVVTLILPFI VGRFVCPKLP DATA SEQUENCE DSIEKALVLV LGKKEQIGVT RFHMVHVDDV ARAHIYLLEN SVPGGRYNCS DATA SEQUENCE PFIVPIEEMS QLLSAKYPEY QILTVDELKE IKGARLPDLN TKKLVDAGFD DATA SEQUENCE FKYTIEDMFD DAIQCCKEKG YL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.415 176.600 -0.308 0.000 0.988 5 K CA 0.000 56.008 56.287 -0.466 0.000 0.838 5 K CB 0.000 31.907 32.500 -0.989 0.000 1.064 6 G N 1.716 110.429 108.800 -0.145 0.000 2.381 6 G HA2 -0.067 3.902 3.960 0.014 0.000 0.672 6 G HA3 -0.067 3.902 3.960 0.014 0.000 0.672 6 G C -1.916 173.059 174.900 0.126 0.000 1.324 6 G CA -1.008 44.104 45.100 0.020 0.000 0.975 6 G HN 0.064 nan 8.290 nan 0.000 0.593 7 R N -0.608 119.941 120.500 0.081 0.000 2.407 7 R HA 0.724 5.072 4.340 0.014 0.000 0.303 7 R C -0.646 175.634 176.300 -0.033 0.000 0.981 7 R CA -0.623 55.508 56.100 0.051 0.000 0.905 7 R CB 1.635 31.955 30.300 0.033 0.000 1.099 7 R HN 0.570 nan 8.270 nan 0.000 0.459 8 V N 4.290 124.130 119.914 -0.123 0.000 2.540 8 V HA 0.303 4.431 4.120 0.014 0.000 0.302 8 V C -0.538 175.373 176.094 -0.304 0.000 1.035 8 V CA -0.991 61.104 62.300 -0.341 0.000 0.873 8 V CB 1.668 33.088 31.823 -0.671 0.000 0.992 8 V HN 0.906 nan 8.190 nan 0.000 0.428 9 C N 6.207 125.322 119.300 -0.308 0.000 2.285 9 C HA 0.747 5.216 4.460 0.014 0.000 0.335 9 C C -0.076 174.781 174.990 -0.221 0.000 1.267 9 C CA -0.150 58.740 59.018 -0.213 0.000 1.762 9 C CB -0.130 27.505 27.740 -0.175 0.000 2.365 9 C HN 0.704 nan 8.230 nan 0.000 0.527 10 V N 7.111 126.946 119.914 -0.131 0.000 2.409 10 V HA 0.465 4.593 4.120 0.014 0.000 0.291 10 V C 0.667 176.779 176.094 0.030 0.000 1.020 10 V CA -0.263 62.007 62.300 -0.050 0.000 0.848 10 V CB 1.837 33.632 31.823 -0.046 0.000 0.990 10 V HN 0.983 nan 8.190 nan 0.000 0.430 11 T N 0.675 115.281 114.554 0.088 0.000 2.899 11 T HA 0.585 4.943 4.350 0.014 0.000 0.284 11 T C 0.975 175.769 174.700 0.156 0.000 1.004 11 T CA 0.253 62.458 62.100 0.174 0.000 1.043 11 T CB 1.445 70.486 68.868 0.288 0.000 1.013 11 T HN 1.943 nan 8.240 nan 0.000 0.518 12 G N 0.367 109.272 108.800 0.175 0.000 2.272 12 G HA2 -0.140 3.829 3.960 0.014 0.000 0.280 12 G HA3 -0.140 3.829 3.960 0.014 0.000 0.280 12 G C 1.007 175.990 174.900 0.139 0.000 1.067 12 G CA 0.238 45.427 45.100 0.149 0.000 0.902 12 G HN 1.441 nan 8.290 nan 0.000 0.500 13 G N -0.264 108.618 108.800 0.137 0.000 2.462 13 G HA2 -0.005 3.963 3.960 0.014 0.000 0.220 13 G HA3 -0.005 3.963 3.960 0.014 0.000 0.220 13 G C 1.701 176.722 174.900 0.201 0.000 1.121 13 G CA 1.990 47.162 45.100 0.119 0.000 0.758 13 G HN 1.516 nan 8.290 nan 0.000 0.559 14 T N -1.904 112.809 114.554 0.265 0.000 3.086 14 T HA 0.429 4.788 4.350 0.014 0.000 0.250 14 T C 1.281 176.211 174.700 0.384 0.000 1.074 14 T CA 0.280 62.646 62.100 0.443 0.000 0.988 14 T CB 0.614 69.745 68.868 0.437 0.000 0.988 14 T HN 0.281 nan 8.240 nan 0.000 0.530 15 G N 0.426 109.381 108.800 0.259 0.000 2.599 15 G HA2 0.400 4.369 3.960 0.014 0.000 0.264 15 G HA3 0.400 4.369 3.960 0.014 0.000 0.264 15 G C 0.303 175.362 174.900 0.266 0.000 1.200 15 G CA -0.669 44.558 45.100 0.212 0.000 0.896 15 G HN 0.085 nan 8.290 nan 0.000 0.536 16 F N 1.181 121.171 119.950 0.066 0.000 2.043 16 F HA -0.139 4.397 4.527 0.014 0.000 0.297 16 F C 2.194 178.077 175.800 0.137 0.000 1.121 16 F CA 1.902 59.944 58.000 0.070 0.000 1.199 16 F CB -0.522 38.448 39.000 -0.050 0.000 0.968 16 F HN 0.276 nan 8.300 nan 0.000 0.478 17 L N 0.887 121.947 121.223 -0.271 0.000 2.027 17 L HA 0.116 4.464 4.340 0.014 0.000 0.206 17 L C 2.560 179.370 176.870 -0.099 0.000 1.074 17 L CA 2.199 56.816 54.840 -0.372 0.000 0.745 17 L CB -1.644 40.235 42.059 -0.300 0.000 0.898 17 L HN 0.270 nan 8.230 nan 0.000 0.433 18 G N -1.084 107.710 108.800 -0.011 0.000 2.446 18 G HA2 -0.333 3.635 3.960 0.014 0.000 0.217 18 G HA3 -0.333 3.635 3.960 0.014 0.000 0.217 18 G C 1.626 176.574 174.900 0.081 0.000 1.168 18 G CA 1.273 46.391 45.100 0.030 0.000 0.771 18 G HN 0.589 nan 8.290 nan 0.000 0.551 19 S N -0.971 114.840 115.700 0.185 0.000 2.383 19 S HA -0.130 4.348 4.470 0.014 0.000 0.227 19 S C 2.084 176.795 174.600 0.185 0.000 1.026 19 S CA 1.185 59.532 58.200 0.246 0.000 0.981 19 S CB -0.636 62.868 63.200 0.507 0.000 0.818 19 S HN 0.612 nan 8.310 nan 0.000 0.472 20 W N 2.137 123.467 121.300 0.051 0.000 2.388 20 W HA 0.039 4.707 4.660 0.014 0.000 0.294 20 W C 1.820 178.328 176.519 -0.017 0.000 1.212 20 W CA 0.751 58.109 57.345 0.022 0.000 1.271 20 W CB -0.251 29.171 29.460 -0.063 0.000 1.126 20 W HN 0.311 nan 8.180 nan 0.000 0.535 21 I N 0.393 120.980 120.570 0.028 0.000 2.286 21 I HA -0.345 3.833 4.170 0.014 0.000 0.248 21 I C 2.345 178.411 176.117 -0.084 0.000 1.115 21 I CA 1.206 62.473 61.300 -0.055 0.000 1.392 21 I CB -0.512 37.418 38.000 -0.117 0.000 1.065 21 I HN -0.138 nan 8.210 nan 0.000 0.418 22 I N 0.738 121.260 120.570 -0.079 0.000 2.226 22 I HA -0.324 3.854 4.170 0.014 0.000 0.245 22 I C 2.653 178.685 176.117 -0.141 0.000 1.100 22 I CA 1.359 62.599 61.300 -0.101 0.000 1.374 22 I CB -0.393 37.551 38.000 -0.092 0.000 1.057 22 I HN 0.213 nan 8.210 nan 0.000 0.413 23 K N 0.681 120.953 120.400 -0.213 0.000 2.032 23 K HA -0.255 4.074 4.320 0.014 0.000 0.209 23 K C 2.355 178.786 176.600 -0.282 0.000 1.048 23 K CA 2.111 58.218 56.287 -0.300 0.000 0.927 23 K CB -0.190 31.976 32.500 -0.556 0.000 0.712 23 K HN 0.149 nan 8.250 nan 0.000 0.441 24 S N 0.554 116.059 115.700 -0.324 0.000 2.356 24 S HA -0.111 4.367 4.470 0.014 0.000 0.223 24 S C 2.017 176.596 174.600 -0.036 0.000 1.032 24 S CA 1.193 59.297 58.200 -0.160 0.000 1.005 24 S CB -0.292 62.857 63.200 -0.085 0.000 0.867 24 S HN 0.380 nan 8.310 nan 0.000 0.449 25 L N 0.872 122.071 121.223 -0.041 0.000 2.046 25 L HA -0.098 4.250 4.340 0.014 0.000 0.208 25 L C 2.494 179.417 176.870 0.088 0.000 1.077 25 L CA 1.241 56.087 54.840 0.010 0.000 0.747 25 L CB -0.508 41.499 42.059 -0.086 0.000 0.896 25 L HN 0.359 nan 8.230 nan 0.000 0.432 26 L N -0.657 120.568 121.223 0.003 0.000 2.083 26 L HA -0.203 4.146 4.340 0.014 0.000 0.209 26 L C 2.478 179.355 176.870 0.013 0.000 1.083 26 L CA 1.263 56.103 54.840 0.002 0.000 0.752 26 L CB -0.503 41.526 42.059 -0.049 0.000 0.899 26 L HN 0.302 nan 8.230 nan 0.000 0.433 27 E N -0.087 120.111 120.200 -0.003 0.000 2.204 27 E HA -0.142 4.217 4.350 0.014 0.000 0.194 27 E C 1.171 177.800 176.600 0.047 0.000 0.989 27 E CA 0.667 57.072 56.400 0.008 0.000 0.824 27 E CB -0.069 29.624 29.700 -0.011 0.000 0.756 27 E HN 0.464 nan 8.360 nan 0.000 0.477 28 N N -0.200 118.560 118.700 0.101 0.000 2.314 28 N HA 0.022 4.770 4.740 0.014 0.000 0.200 28 N C 0.678 176.250 175.510 0.103 0.000 1.135 28 N CA 0.745 53.883 53.050 0.147 0.000 0.835 28 N CB 1.363 40.001 38.487 0.252 0.000 0.989 28 N HN 0.272 nan 8.380 nan 0.000 0.478 29 G N 0.243 109.073 108.800 0.051 0.000 2.157 29 G HA2 -0.278 3.691 3.960 0.014 0.000 0.248 29 G HA3 -0.278 3.691 3.960 0.014 0.000 0.248 29 G C -0.270 174.563 174.900 -0.112 0.000 0.979 29 G CA -0.088 44.978 45.100 -0.055 0.000 0.650 29 G HN 0.328 nan 8.290 nan 0.000 0.529 30 Y N 1.493 121.779 120.300 -0.024 0.000 2.374 30 Y HA 0.596 5.154 4.550 0.015 0.000 0.322 30 Y C 1.162 177.034 175.900 -0.047 0.000 1.275 30 Y CA -0.041 58.037 58.100 -0.036 0.000 1.307 30 Y CB 1.467 39.898 38.460 -0.049 0.000 1.282 30 Y HN 0.348 nan 8.280 nan 0.000 0.509 31 S N 0.201 115.983 115.700 0.136 0.000 2.651 31 S HA 0.855 5.333 4.470 0.014 0.000 0.291 31 S C -1.089 173.534 174.600 0.038 0.000 1.141 31 S CA -0.746 57.491 58.200 0.063 0.000 1.027 31 S CB 1.606 64.855 63.200 0.082 0.000 1.043 31 S HN 0.355 nan 8.310 nan 0.000 0.530 32 V N 1.705 121.609 119.914 -0.016 0.000 2.686 32 V HA 0.473 4.601 4.120 0.014 0.000 0.306 32 V C -0.634 175.449 176.094 -0.018 0.000 1.065 32 V CA -0.833 61.430 62.300 -0.062 0.000 0.894 32 V CB 1.699 33.445 31.823 -0.129 0.000 1.004 32 V HN 1.010 nan 8.190 nan 0.000 0.424 33 N N 1.388 120.094 118.700 0.010 0.000 2.362 33 N HA 0.719 5.467 4.740 0.014 0.000 0.298 33 N C -0.956 174.566 175.510 0.020 0.000 1.048 33 N CA -0.357 52.781 53.050 0.146 0.000 0.858 33 N CB 2.145 40.669 38.487 0.061 0.000 1.218 33 N HN 0.687 nan 8.380 nan 0.000 0.488 34 T N 0.212 114.795 114.554 0.049 0.000 2.900 34 T HA 0.469 4.828 4.350 0.014 0.000 0.303 34 T C -1.144 173.639 174.700 0.138 0.000 1.142 34 T CA -0.554 61.538 62.100 -0.014 0.000 1.007 34 T CB 1.342 70.082 68.868 -0.214 0.000 1.156 34 T HN 0.523 nan 8.240 nan 0.000 0.490 35 T N 2.045 116.703 114.554 0.174 0.000 2.863 35 T HA 0.800 5.159 4.350 0.014 0.000 0.285 35 T C -0.121 174.706 174.700 0.212 0.000 1.009 35 T CA -0.814 61.425 62.100 0.232 0.000 0.989 35 T CB 0.928 69.963 68.868 0.278 0.000 1.004 35 T HN 0.815 nan 8.240 nan 0.000 0.455 36 I N -0.921 119.778 120.570 0.214 0.000 3.042 36 I HA 0.695 4.873 4.170 0.014 0.000 0.310 36 I C -0.457 175.756 176.117 0.161 0.000 1.117 36 I CA -1.735 59.684 61.300 0.198 0.000 1.003 36 I CB 2.417 40.556 38.000 0.231 0.000 1.228 36 I HN 0.688 nan 8.210 nan 0.000 0.443 37 R N 2.913 123.503 120.500 0.151 0.000 2.221 37 R HA 0.659 5.008 4.340 0.014 0.000 0.327 37 R C -0.239 176.123 176.300 0.104 0.000 1.033 37 R CA -0.299 55.874 56.100 0.121 0.000 0.887 37 R CB 1.248 31.618 30.300 0.117 0.000 1.057 37 R HN 0.925 nan 8.270 nan 0.000 0.455 38 A N 3.614 126.483 122.820 0.081 0.000 2.483 38 A HA 0.078 4.407 4.320 0.014 0.000 0.238 38 A C -0.261 177.359 177.584 0.061 0.000 1.070 38 A CA -0.073 52.003 52.037 0.064 0.000 0.770 38 A CB 0.478 19.505 19.000 0.046 0.000 1.008 38 A HN 0.866 nan 8.150 nan 0.000 0.497 45 D N 0.727 121.147 120.400 0.033 0.000 2.478 45 D HA 0.204 4.852 4.640 0.014 0.000 0.240 45 D C -0.246 176.099 176.300 0.075 0.000 1.364 45 D CA -0.325 53.703 54.000 0.046 0.000 0.987 45 D CB 2.264 43.120 40.800 0.095 0.000 1.328 45 D HN 0.091 nan 8.370 nan 0.000 0.584 46 V N 1.313 121.180 119.914 -0.079 0.000 3.085 46 V HA 0.308 4.437 4.120 0.014 0.000 0.345 46 V C 1.328 177.265 176.094 -0.262 0.000 1.397 46 V CA -0.015 62.137 62.300 -0.247 0.000 1.165 46 V CB 0.244 31.856 31.823 -0.352 0.000 1.153 46 V HN 0.356 nan 8.190 nan 0.000 0.495 47 S N 2.286 117.950 115.700 -0.059 0.000 2.383 47 S HA -0.168 4.310 4.470 0.014 0.000 0.229 47 S C 1.536 176.156 174.600 0.032 0.000 1.030 47 S CA 2.298 60.497 58.200 -0.002 0.000 1.002 47 S CB -0.573 62.667 63.200 0.066 0.000 0.829 47 S HN 1.009 nan 8.310 nan 0.000 0.467 48 F N 0.615 120.609 119.950 0.072 0.000 2.546 48 F HA 0.157 4.693 4.527 0.014 0.000 0.298 48 F C 1.465 177.320 175.800 0.091 0.000 1.120 48 F CA 0.553 58.604 58.000 0.085 0.000 1.456 48 F CB -0.459 38.607 39.000 0.110 0.000 1.088 48 F HN 0.089 nan 8.300 nan 0.000 0.572 49 L N 0.387 121.318 121.223 -0.487 0.000 2.269 49 L HA -0.012 4.337 4.340 0.014 0.000 0.200 49 L C 2.711 179.538 176.870 -0.072 0.000 1.069 49 L CA 1.118 55.789 54.840 -0.282 0.000 0.804 49 L CB -0.840 41.032 42.059 -0.312 0.000 0.987 49 L HN 0.275 nan 8.230 nan 0.000 0.468 50 T N -3.512 111.021 114.554 -0.036 0.000 3.007 50 T HA -0.073 4.286 4.350 0.014 0.000 0.270 50 T C 1.425 176.123 174.700 -0.004 0.000 1.107 50 T CA 0.877 62.984 62.100 0.013 0.000 1.118 50 T CB -0.295 68.572 68.868 -0.002 0.000 0.889 50 T HN 0.176 nan 8.240 nan 0.000 0.506 51 N N 0.754 119.454 118.700 0.000 0.000 2.412 51 N HA 0.233 4.981 4.740 0.014 0.000 0.184 51 N C 0.311 175.829 175.510 0.013 0.000 1.101 51 N CA 0.012 53.071 53.050 0.016 0.000 0.881 51 N CB -0.066 38.445 38.487 0.041 0.000 0.969 51 N HN 0.469 nan 8.380 nan 0.000 0.459 52 L N 2.237 123.461 121.223 0.001 0.000 2.485 52 L HA 0.133 4.482 4.340 0.014 0.000 0.275 52 L C -1.946 174.910 176.870 -0.024 0.000 1.207 52 L CA -1.363 53.469 54.840 -0.014 0.000 0.855 52 L CB -0.115 41.921 42.059 -0.038 0.000 1.114 52 L HN -0.234 nan 8.230 nan 0.000 0.485 53 P HA 0.006 nan 4.420 nan 0.000 0.261 53 P C 0.723 178.004 177.300 -0.031 0.000 1.183 53 P CA 0.903 63.990 63.100 -0.022 0.000 0.761 53 P CB 0.671 32.360 31.700 -0.018 0.000 0.785 54 G N 2.953 111.737 108.800 -0.028 0.000 2.199 54 G HA2 -0.345 3.623 3.960 0.014 0.000 0.254 54 G HA3 -0.345 3.623 3.960 0.014 0.000 0.254 54 G C 1.177 176.045 174.900 -0.055 0.000 0.982 54 G CA 0.426 45.505 45.100 -0.035 0.000 0.632 54 G HN 0.653 nan 8.290 nan 0.000 0.529 55 A N 1.078 123.863 122.820 -0.058 0.000 1.898 55 A HA 0.226 4.554 4.320 0.014 0.000 0.216 55 A C 2.676 180.212 177.584 -0.081 0.000 1.181 55 A CA 2.645 54.634 52.037 -0.080 0.000 0.620 55 A CB -0.850 18.116 19.000 -0.055 0.000 0.819 55 A HN 1.699 nan 8.150 nan 0.000 0.442 56 S N -0.238 115.435 115.700 -0.045 0.000 2.493 56 S HA -0.149 4.329 4.470 0.014 0.000 0.243 56 S C 1.084 175.660 174.600 -0.040 0.000 0.991 56 S CA 1.686 59.866 58.200 -0.032 0.000 0.957 56 S CB -0.210 62.981 63.200 -0.015 0.000 0.756 56 S HN 0.657 nan 8.310 nan 0.000 0.521 57 E N 0.158 120.324 120.200 -0.057 0.000 2.508 57 E HA 0.284 4.643 4.350 0.014 0.000 0.217 57 E C 1.233 177.789 176.600 -0.073 0.000 0.896 57 E CA 0.081 56.459 56.400 -0.037 0.000 1.118 57 E CB 0.468 30.162 29.700 -0.010 0.000 1.133 57 E HN 0.473 nan 8.360 nan 0.000 0.526 58 K N 0.026 120.335 120.400 -0.153 0.000 2.477 58 K HA 0.265 4.593 4.320 0.014 0.000 0.208 58 K C -0.531 175.846 176.600 -0.372 0.000 1.117 58 K CA -0.238 55.941 56.287 -0.179 0.000 1.039 58 K CB 1.184 33.645 32.500 -0.066 0.000 0.937 58 K HN -0.081 nan 8.250 nan 0.000 0.570 59 L N 2.083 123.017 121.223 -0.483 0.000 2.296 59 L HA 0.347 4.696 4.340 0.014 0.000 0.286 59 L C -1.229 175.249 176.870 -0.653 0.000 1.023 59 L CA -0.286 54.271 54.840 -0.472 0.000 0.812 59 L CB 0.551 42.433 42.059 -0.295 0.000 1.223 59 L HN 0.076 nan 8.230 nan 0.000 0.421 60 H N 4.875 123.854 119.070 -0.152 0.000 2.600 60 H HA 0.421 4.985 4.556 0.014 0.000 0.357 60 H C -1.236 173.931 175.328 -0.268 0.000 1.106 60 H CA -0.408 55.567 56.048 -0.121 0.000 1.193 60 H CB 1.430 31.180 29.762 -0.020 0.000 1.594 60 H HN 0.424 nan 8.280 nan 0.000 0.526 61 F N 1.736 121.598 119.950 -0.146 0.000 2.425 61 F HA 0.449 4.984 4.527 0.013 0.000 0.331 61 F C -0.212 175.337 175.800 -0.418 0.000 1.085 61 F CA -0.492 57.435 58.000 -0.123 0.000 1.028 61 F CB 1.056 40.001 39.000 -0.093 0.000 1.177 61 F HN 0.296 nan 8.300 nan 0.000 0.487 62 F N 1.068 121.127 119.950 0.182 0.000 2.578 62 F HA 0.362 4.897 4.527 0.013 0.000 0.311 62 F C -0.062 175.769 175.800 0.052 0.000 1.094 62 F CA -1.137 56.917 58.000 0.089 0.000 0.923 62 F CB 1.413 40.441 39.000 0.047 0.000 1.230 62 F HN 0.316 nan 8.300 nan 0.000 0.450 63 N N 1.695 120.495 118.700 0.166 0.000 2.530 63 N HA 0.755 5.504 4.740 0.014 0.000 0.277 63 N C -0.706 174.782 175.510 -0.037 0.000 1.168 63 N CA 0.042 53.127 53.050 0.058 0.000 0.979 63 N CB 1.733 40.233 38.487 0.021 0.000 1.141 63 N HN 0.809 nan 8.380 nan 0.000 0.459 64 A N 0.805 123.542 122.820 -0.138 0.000 2.567 64 A HA 0.405 4.734 4.320 0.014 0.000 0.291 64 A C -1.780 175.619 177.584 -0.308 0.000 1.048 64 A CA -0.769 51.019 52.037 -0.414 0.000 0.661 64 A CB 1.238 19.691 19.000 -0.912 0.000 1.288 64 A HN 0.592 nan 8.150 nan 0.000 0.424 65 D N 0.358 120.542 120.400 -0.361 0.000 2.629 65 D HA 0.562 5.211 4.640 0.014 0.000 0.250 65 D C 1.041 177.354 176.300 0.022 0.000 1.126 65 D CA -0.639 53.298 54.000 -0.106 0.000 0.852 65 D CB 1.049 41.819 40.800 -0.050 0.000 1.335 65 D HN 0.391 nan 8.370 nan 0.000 0.518 66 L N 1.944 123.298 121.223 0.218 0.000 2.089 66 L HA -0.203 4.145 4.340 0.014 0.000 0.213 66 L C 1.823 178.883 176.870 0.316 0.000 1.079 66 L CA 1.149 56.234 54.840 0.409 0.000 0.758 66 L CB -0.362 41.874 42.059 0.295 0.000 0.891 66 L HN 0.418 nan 8.230 nan 0.000 0.433 67 S N -1.167 114.638 115.700 0.176 0.000 2.496 67 S HA -0.022 4.457 4.470 0.014 0.000 0.224 67 S C 0.865 175.525 174.600 0.099 0.000 0.996 67 S CA 0.106 58.373 58.200 0.110 0.000 0.927 67 S CB -0.240 62.998 63.200 0.063 0.000 0.774 67 S HN 0.347 nan 8.310 nan 0.000 0.524 68 N N 1.930 120.694 118.700 0.108 0.000 2.500 68 N HA 0.275 5.024 4.740 0.014 0.000 0.236 68 N C -2.301 173.297 175.510 0.148 0.000 1.022 68 N CA -2.359 50.735 53.050 0.073 0.000 0.935 68 N CB 1.289 39.780 38.487 0.007 0.000 1.147 68 N HN -0.126 nan 8.380 nan 0.000 0.512 69 P HA -0.149 nan 4.420 nan 0.000 0.216 69 P C 0.662 178.067 177.300 0.177 0.000 1.153 69 P CA 1.164 64.374 63.100 0.184 0.000 0.858 69 P CB 0.278 32.015 31.700 0.062 0.000 0.789 70 D N -0.785 119.665 120.400 0.084 0.000 2.218 70 D HA -0.140 4.509 4.640 0.014 0.000 0.204 70 D C 1.756 178.066 176.300 0.017 0.000 0.976 70 D CA 1.452 55.481 54.000 0.049 0.000 0.853 70 D CB -0.398 40.417 40.800 0.024 0.000 0.939 70 D HN 0.092 nan 8.370 nan 0.000 0.481 71 S N -1.376 114.298 115.700 -0.043 0.000 2.547 71 S HA -0.086 4.392 4.470 0.014 0.000 0.235 71 S C 1.358 175.781 174.600 -0.295 0.000 0.980 71 S CA 0.297 58.388 58.200 -0.182 0.000 0.941 71 S CB -0.580 62.447 63.200 -0.288 0.000 0.763 71 S HN 0.244 nan 8.310 nan 0.000 0.532 72 F N 1.090 121.024 119.950 -0.025 0.000 2.721 72 F HA 0.558 5.092 4.527 0.013 0.000 0.301 72 F C 2.386 178.127 175.800 -0.099 0.000 1.096 72 F CA -0.349 57.613 58.000 -0.064 0.000 1.308 72 F CB -0.436 38.524 39.000 -0.066 0.000 1.086 72 F HN 0.249 nan 8.300 nan 0.000 0.587 73 A N 0.683 123.550 122.820 0.078 0.000 1.884 73 A HA -0.232 4.097 4.320 0.014 0.000 0.219 73 A C 2.478 180.035 177.584 -0.046 0.000 1.197 73 A CA 2.334 54.384 52.037 0.021 0.000 0.637 73 A CB -1.218 17.794 19.000 0.020 0.000 0.827 73 A HN 0.303 nan 8.150 nan 0.000 0.450 74 A N -0.607 122.174 122.820 -0.065 0.000 1.930 74 A HA 0.228 4.557 4.320 0.014 0.000 0.217 74 A C 2.481 179.764 177.584 -0.502 0.000 1.175 74 A CA 1.961 53.926 52.037 -0.120 0.000 0.627 74 A CB -0.963 18.081 19.000 0.074 0.000 0.815 74 A HN 1.166 nan 8.150 nan 0.000 0.443 75 A N 0.347 122.754 122.820 -0.688 0.000 2.019 75 A HA -0.018 4.310 4.320 0.014 0.000 0.219 75 A C 1.966 179.229 177.584 -0.535 0.000 1.164 75 A CA 1.454 52.831 52.037 -1.100 0.000 0.644 75 A CB -0.683 18.013 19.000 -0.506 0.000 0.805 75 A HN 1.028 nan 8.150 nan 0.000 0.449 76 I N -3.292 117.123 120.570 -0.260 0.000 3.956 76 I HA 0.271 4.449 4.170 0.014 0.000 0.333 76 I C 0.462 176.508 176.117 -0.118 0.000 1.302 76 I CA -0.193 61.016 61.300 -0.151 0.000 1.122 76 I CB -0.050 37.910 38.000 -0.066 0.000 1.013 76 I HN 0.058 nan 8.210 nan 0.000 0.405 77 E N 2.633 122.753 120.200 -0.135 0.000 2.480 77 E HA 0.252 4.610 4.350 0.014 0.000 0.258 77 E C 1.350 177.912 176.600 -0.062 0.000 0.984 77 E CA 1.183 57.536 56.400 -0.078 0.000 0.930 77 E CB 0.159 29.820 29.700 -0.065 0.000 0.936 77 E HN 0.544 nan 8.360 nan 0.000 0.466 78 G N 3.375 112.153 108.800 -0.036 0.000 2.168 78 G HA2 -0.326 3.643 3.960 0.014 0.000 0.263 78 G HA3 -0.326 3.643 3.960 0.014 0.000 0.263 78 G C 0.329 175.214 174.900 -0.025 0.000 0.977 78 G CA 0.215 45.301 45.100 -0.024 0.000 0.659 78 G HN 0.664 nan 8.290 nan 0.000 0.533 79 C N 0.253 119.528 119.300 -0.042 0.000 2.536 79 C HA 0.487 4.955 4.460 0.014 0.000 0.396 79 C C 2.294 177.264 174.990 -0.032 0.000 1.279 79 C CA -0.006 58.981 59.018 -0.051 0.000 2.148 79 C CB 1.093 28.777 27.740 -0.094 0.000 2.584 79 C HN 0.852 nan 8.230 nan 0.000 0.579 80 V N 1.302 121.201 119.914 -0.025 0.000 3.354 80 V HA 0.433 4.561 4.120 0.014 0.000 0.258 80 V C 0.806 176.888 176.094 -0.020 0.000 1.159 80 V CA 0.995 63.295 62.300 0.001 0.000 1.125 80 V CB -0.789 31.061 31.823 0.044 0.000 0.774 80 V HN 0.995 nan 8.190 nan 0.000 0.464 81 G N -0.378 108.359 108.800 -0.106 0.000 2.704 81 G HA2 0.719 4.687 3.960 0.014 0.000 0.293 81 G HA3 0.719 4.687 3.960 0.014 0.000 0.293 81 G C -1.668 173.058 174.900 -0.289 0.000 1.421 81 G CA -0.776 44.228 45.100 -0.160 0.000 0.870 81 G HN 0.158 nan 8.290 nan 0.000 0.492 82 I N 0.763 121.203 120.570 -0.216 0.000 2.478 82 I HA 0.369 4.548 4.170 0.014 0.000 0.287 82 I C -1.250 174.765 176.117 -0.170 0.000 1.042 82 I CA -0.642 60.484 61.300 -0.289 0.000 1.067 82 I CB 2.135 39.979 38.000 -0.259 0.000 1.233 82 I HN 0.189 nan 8.210 nan 0.000 0.431 83 F N 4.616 124.402 119.950 -0.274 0.000 2.325 83 F HA 0.283 4.818 4.527 0.013 0.000 0.369 83 F C 0.456 176.156 175.800 -0.168 0.000 1.095 83 F CA -0.879 57.005 58.000 -0.194 0.000 1.082 83 F CB 0.272 39.197 39.000 -0.124 0.000 1.289 83 F HN 0.434 nan 8.300 nan 0.000 0.462 84 H N 2.435 121.392 119.070 -0.189 0.000 2.872 84 H HA 0.180 4.745 4.556 0.014 0.000 0.273 84 H C 0.884 176.162 175.328 -0.084 0.000 1.205 84 H CA 0.044 56.023 56.048 -0.115 0.000 1.342 84 H CB 0.858 30.601 29.762 -0.031 0.000 1.469 84 H HN 0.703 nan 8.280 nan 0.000 0.487 85 T N 1.014 115.564 114.554 -0.006 0.000 3.023 85 T HA 0.335 4.694 4.350 0.014 0.000 0.253 85 T C 0.753 175.377 174.700 -0.128 0.000 1.038 85 T CA -0.046 61.973 62.100 -0.135 0.000 0.962 85 T CB 0.360 69.185 68.868 -0.072 0.000 1.018 85 T HN 0.446 nan 8.240 nan 0.000 0.521 86 A N 0.822 123.618 122.820 -0.040 0.000 2.293 86 A HA 0.782 5.111 4.320 0.014 0.000 0.302 86 A C 0.012 177.576 177.584 -0.034 0.000 1.119 86 A CA -0.581 51.476 52.037 0.034 0.000 0.823 86 A CB 1.071 20.191 19.000 0.199 0.000 1.097 86 A HN 0.368 nan 8.150 nan 0.000 0.491 87 S N 0.494 116.219 115.700 0.041 0.000 2.569 87 S HA 0.616 5.094 4.470 0.014 0.000 0.280 87 S C -1.793 172.859 174.600 0.087 0.000 1.111 87 S CA -0.714 57.517 58.200 0.053 0.000 0.887 87 S CB 1.822 65.033 63.200 0.018 0.000 1.095 87 S HN 0.697 nan 8.310 nan 0.000 0.476 88 P HA 0.006 nan 4.420 nan 0.000 0.215 88 P C 0.251 177.584 177.300 0.055 0.000 1.153 88 P CA 1.303 64.449 63.100 0.076 0.000 0.853 88 P CB -0.093 31.644 31.700 0.061 0.000 0.788 99 I N 2.134 122.708 120.570 0.006 0.000 2.233 99 I HA -0.100 4.078 4.170 0.014 0.000 0.243 99 I C 2.564 178.681 176.117 0.000 0.000 1.093 99 I CA 1.034 62.336 61.300 0.004 0.000 1.380 99 I CB -0.797 37.206 38.000 0.005 0.000 1.067 99 I HN 0.077 nan 8.210 nan 0.000 0.413 100 V N 0.842 120.755 119.914 -0.001 0.000 2.343 100 V HA -0.266 3.862 4.120 0.014 0.000 0.247 100 V C 2.583 178.669 176.094 -0.013 0.000 1.051 100 V CA 2.264 64.557 62.300 -0.011 0.000 1.036 100 V CB -1.224 30.587 31.823 -0.019 0.000 0.654 100 V HN 0.417 nan 8.190 nan 0.000 0.451 101 T N -0.445 114.105 114.554 -0.008 0.000 2.759 101 T HA -0.260 4.098 4.350 0.014 0.000 0.269 101 T C 1.948 176.640 174.700 -0.013 0.000 1.042 101 T CA 1.934 64.028 62.100 -0.012 0.000 1.140 101 T CB -0.208 68.656 68.868 -0.007 0.000 0.864 101 T HN 0.496 nan 8.240 nan 0.000 0.455 102 K N 0.940 121.336 120.400 -0.008 0.000 2.026 102 K HA -0.087 4.241 4.320 0.014 0.000 0.208 102 K C 2.523 179.121 176.600 -0.003 0.000 1.048 102 K CA 1.169 57.452 56.287 -0.007 0.000 0.929 102 K CB -0.102 32.397 32.500 -0.002 0.000 0.713 102 K HN 0.148 nan 8.250 nan 0.000 0.439 103 R N 0.009 120.510 120.500 0.001 0.000 2.096 103 R HA -0.101 4.247 4.340 0.014 0.000 0.235 103 R C 1.809 178.116 176.300 0.012 0.000 1.127 103 R CA 1.971 58.077 56.100 0.010 0.000 0.968 103 R CB -0.270 30.035 30.300 0.010 0.000 0.861 103 R HN 0.219 nan 8.270 nan 0.000 0.440 104 T N 0.321 114.874 114.554 -0.002 0.000 2.701 104 T HA -0.091 4.268 4.350 0.014 0.000 0.263 104 T C 1.829 176.525 174.700 -0.007 0.000 1.040 104 T CA 1.550 63.646 62.100 -0.006 0.000 1.147 104 T CB -0.172 68.681 68.868 -0.026 0.000 0.865 104 T HN 0.037 nan 8.240 nan 0.000 0.426 105 V N 2.031 121.931 119.914 -0.023 0.000 2.343 105 V HA -0.165 3.963 4.120 0.014 0.000 0.247 105 V C 2.270 178.335 176.094 -0.047 0.000 1.051 105 V CA 1.818 64.091 62.300 -0.045 0.000 1.036 105 V CB -0.689 31.106 31.823 -0.048 0.000 0.654 105 V HN 0.401 nan 8.190 nan 0.000 0.451 106 D N 0.802 121.188 120.400 -0.024 0.000 2.144 106 D HA -0.100 4.548 4.640 0.014 0.000 0.199 106 D C 2.200 178.514 176.300 0.023 0.000 0.984 106 D CA 1.550 55.541 54.000 -0.016 0.000 0.834 106 D CB -0.604 40.199 40.800 0.005 0.000 0.955 106 D HN 0.456 nan 8.370 nan 0.000 0.465 107 G N 0.294 109.131 108.800 0.062 0.000 2.422 107 G HA2 -0.093 3.875 3.960 0.014 0.000 0.218 107 G HA3 -0.093 3.875 3.960 0.014 0.000 0.218 107 G C 1.628 176.663 174.900 0.225 0.000 1.140 107 G CA 0.871 46.055 45.100 0.140 0.000 0.775 107 G HN 0.381 nan 8.290 nan 0.000 0.545 108 A N 0.340 123.241 122.820 0.134 0.000 1.929 108 A HA 0.264 4.592 4.320 0.014 0.000 0.216 108 A C 2.284 179.908 177.584 0.067 0.000 1.176 108 A CA 0.819 52.943 52.037 0.146 0.000 0.628 108 A CB -0.213 18.730 19.000 -0.095 0.000 0.816 108 A HN 0.332 nan 8.150 nan 0.000 0.444 109 L N -1.038 120.121 121.223 -0.107 0.000 2.446 109 L HA 0.095 4.444 4.340 0.014 0.000 0.219 109 L C 2.637 179.314 176.870 -0.322 0.000 1.116 109 L CA 0.415 55.063 54.840 -0.320 0.000 0.844 109 L CB -0.660 41.134 42.059 -0.443 0.000 0.970 109 L HN 0.457 nan 8.230 nan 0.000 0.457 110 G N 1.346 110.051 108.800 -0.158 0.000 2.631 110 G HA2 -0.350 3.618 3.960 0.014 0.000 0.219 110 G HA3 -0.350 3.618 3.960 0.014 0.000 0.219 110 G C 1.527 176.272 174.900 -0.259 0.000 1.214 110 G CA 1.244 46.283 45.100 -0.102 0.000 0.785 110 G HN 0.369 nan 8.290 nan 0.000 0.596 111 I N -0.056 120.130 120.570 -0.641 0.000 2.676 111 I HA -0.010 4.168 4.170 0.014 0.000 0.259 111 I C 2.410 178.349 176.117 -0.297 0.000 1.194 111 I CA 0.529 61.335 61.300 -0.824 0.000 1.473 111 I CB 0.059 37.216 38.000 -1.404 0.000 1.096 111 I HN 0.207 nan 8.210 nan 0.000 0.443 112 L N 0.978 122.008 121.223 -0.321 0.000 2.109 112 L HA -0.163 4.185 4.340 0.014 0.000 0.207 112 L C 2.291 178.963 176.870 -0.329 0.000 1.086 112 L CA 1.813 56.344 54.840 -0.515 0.000 0.760 112 L CB -0.647 40.913 42.059 -0.831 0.000 0.910 112 L HN 0.065 nan 8.230 nan 0.000 0.437 113 K N -0.514 119.643 120.400 -0.405 0.000 2.097 113 K HA -0.073 4.256 4.320 0.014 0.000 0.206 113 K C 2.054 178.638 176.600 -0.027 0.000 1.049 113 K CA 1.219 57.377 56.287 -0.215 0.000 0.933 113 K CB -0.360 31.986 32.500 -0.257 0.000 0.717 113 K HN 0.455 nan 8.250 nan 0.000 0.442 114 A N 0.670 123.461 122.820 -0.048 0.000 2.019 114 A HA -0.189 4.139 4.320 0.014 0.000 0.219 114 A C 2.227 179.825 177.584 0.022 0.000 1.164 114 A CA 1.330 53.377 52.037 0.017 0.000 0.644 114 A CB -0.903 18.130 19.000 0.055 0.000 0.805 114 A HN 0.513 nan 8.150 nan 0.000 0.449 115 C N -0.420 118.888 119.300 0.013 0.000 2.456 115 C HA 0.222 4.690 4.460 0.014 0.000 0.279 115 C C 1.129 176.147 174.990 0.046 0.000 1.427 115 C CA -0.187 58.856 59.018 0.043 0.000 1.778 115 C CB -1.759 26.028 27.740 0.078 0.000 1.842 115 C HN 0.324 nan 8.230 nan 0.000 0.531 116 V N 3.220 123.172 119.914 0.064 0.000 2.557 116 V HA 0.033 4.162 4.120 0.014 0.000 0.301 116 V C 0.842 176.954 176.094 0.031 0.000 1.026 116 V CA 1.468 63.803 62.300 0.058 0.000 1.137 116 V CB -0.551 31.326 31.823 0.091 0.000 0.917 116 V HN 0.808 nan 8.190 nan 0.000 0.484 117 N N 1.434 120.143 118.700 0.015 0.000 2.800 117 N HA -0.177 4.571 4.740 0.014 0.000 0.250 117 N C 0.451 175.969 175.510 0.013 0.000 1.078 117 N CA 0.628 53.683 53.050 0.009 0.000 0.804 117 N CB -0.492 37.999 38.487 0.007 0.000 1.135 117 N HN 0.760 nan 8.380 nan 0.000 0.565 118 S N 0.312 116.023 115.700 0.019 0.000 2.549 118 S HA 0.080 4.558 4.470 0.014 0.000 0.286 118 S C 1.142 175.750 174.600 0.013 0.000 1.314 118 S CA 0.094 58.304 58.200 0.018 0.000 1.062 118 S CB 0.837 64.053 63.200 0.027 0.000 0.865 118 S HN 0.198 nan 8.310 nan 0.000 0.498 119 K N 2.154 122.559 120.400 0.008 0.000 2.426 119 K HA 0.043 4.372 4.320 0.014 0.000 0.193 119 K C 1.439 178.043 176.600 0.007 0.000 1.028 119 K CA 0.982 57.272 56.287 0.006 0.000 1.047 119 K CB 0.135 32.637 32.500 0.003 0.000 0.821 119 K HN 0.850 nan 8.250 nan 0.000 0.513 120 T N -3.736 110.823 114.554 0.008 0.000 2.992 120 T HA 0.130 4.488 4.350 0.014 0.000 0.255 120 T C 0.566 175.275 174.700 0.015 0.000 0.938 120 T CA -0.396 61.709 62.100 0.009 0.000 0.895 120 T CB 0.075 68.944 68.868 0.001 0.000 1.221 120 T HN -0.215 nan 8.240 nan 0.000 0.512 121 V N 4.329 124.257 119.914 0.022 0.000 2.485 121 V HA 0.186 4.314 4.120 0.014 0.000 0.287 121 V C 1.495 177.620 176.094 0.052 0.000 1.022 121 V CA 0.209 62.531 62.300 0.037 0.000 1.067 121 V CB 0.626 32.487 31.823 0.063 0.000 0.967 121 V HN 0.632 nan 8.190 nan 0.000 0.479 122 K N 4.053 124.485 120.400 0.053 0.000 2.334 122 K HA 0.282 4.610 4.320 0.014 0.000 0.195 122 K C 0.826 177.474 176.600 0.081 0.000 1.045 122 K CA -0.230 56.090 56.287 0.056 0.000 1.004 122 K CB 0.769 33.295 32.500 0.044 0.000 0.837 122 K HN 0.428 nan 8.250 nan 0.000 0.510 123 R N 0.344 120.909 120.500 0.109 0.000 2.566 123 R HA 0.318 4.667 4.340 0.014 0.000 0.271 123 R C -2.286 174.147 176.300 0.223 0.000 1.071 123 R CA -0.636 55.556 56.100 0.154 0.000 0.915 123 R CB 1.276 31.652 30.300 0.126 0.000 1.228 123 R HN 0.122 nan 8.270 nan 0.000 0.449 124 F N 5.903 125.920 119.950 0.111 0.000 2.402 124 F HA 0.605 5.139 4.527 0.013 0.000 0.355 124 F C -1.052 174.849 175.800 0.169 0.000 1.123 124 F CA -0.791 57.294 58.000 0.141 0.000 1.021 124 F CB 0.844 39.905 39.000 0.102 0.000 1.160 124 F HN 0.393 nan 8.300 nan 0.000 0.451 125 I N 7.444 128.021 120.570 0.011 0.000 2.355 125 I HA 0.192 4.370 4.170 0.014 0.000 0.288 125 I C -1.344 174.787 176.117 0.023 0.000 0.999 125 I CA -1.015 60.301 61.300 0.027 0.000 1.163 125 I CB 1.285 39.171 38.000 -0.190 0.000 1.316 125 I HN 0.526 nan 8.210 nan 0.000 0.454 126 Y N 5.428 125.769 120.300 0.070 0.000 2.330 126 Y HA 0.335 4.893 4.550 0.013 0.000 0.336 126 Y C 0.244 176.150 175.900 0.011 0.000 1.036 126 Y CA -0.447 57.717 58.100 0.107 0.000 1.125 126 Y CB 1.475 40.099 38.460 0.273 0.000 1.194 126 Y HN 0.448 nan 8.280 nan 0.000 0.469 127 T N 5.401 119.547 114.554 -0.679 0.000 2.727 127 T HA 0.233 4.591 4.350 0.014 0.000 0.295 127 T C -0.003 174.309 174.700 -0.648 0.000 0.915 127 T CA 0.046 61.841 62.100 -0.508 0.000 1.066 127 T CB 0.446 69.099 68.868 -0.359 0.000 0.891 127 T HN 0.672 nan 8.240 nan 0.000 0.516 128 S N 2.422 117.959 115.700 -0.271 0.000 2.667 128 S HA 0.836 5.314 4.470 0.014 0.000 0.292 128 S C -0.237 174.308 174.600 -0.092 0.000 1.108 128 S CA -0.640 57.491 58.200 -0.115 0.000 0.992 128 S CB 1.399 64.626 63.200 0.045 0.000 1.269 128 S HN 0.679 nan 8.310 nan 0.000 0.528 129 S N -1.588 114.085 115.700 -0.046 0.000 2.579 129 S HA 0.555 5.033 4.470 0.014 0.000 0.272 129 S C 0.810 175.392 174.600 -0.030 0.000 1.141 129 S CA 0.009 58.197 58.200 -0.021 0.000 0.843 129 S CB 0.857 64.095 63.200 0.064 0.000 1.122 129 S HN 0.937 nan 8.310 nan 0.000 0.468 130 G N 1.457 110.219 108.800 -0.064 0.000 2.470 130 G HA2 -0.125 3.844 3.960 0.014 0.000 0.220 130 G HA3 -0.125 3.844 3.960 0.014 0.000 0.220 130 G C 1.450 176.398 174.900 0.080 0.000 1.121 130 G CA 1.120 46.154 45.100 -0.109 0.000 0.766 130 G HN 1.178 nan 8.290 nan 0.000 0.553 131 S N 0.450 116.268 115.700 0.197 0.000 2.474 131 S HA 0.252 4.730 4.470 0.014 0.000 0.235 131 S C 2.289 177.078 174.600 0.315 0.000 0.997 131 S CA 1.070 59.504 58.200 0.390 0.000 0.949 131 S CB -0.088 63.372 63.200 0.434 0.000 0.766 131 S HN 0.485 nan 8.310 nan 0.000 0.517 132 A N 0.950 123.864 122.820 0.158 0.000 2.208 132 A HA 0.413 4.741 4.320 0.014 0.000 0.209 132 A C 1.993 179.663 177.584 0.144 0.000 1.161 132 A CA 0.773 52.910 52.037 0.168 0.000 0.782 132 A CB -0.395 18.676 19.000 0.118 0.000 0.816 132 A HN 1.131 nan 8.150 nan 0.000 0.477 133 V N -5.656 114.305 119.914 0.078 0.000 3.480 133 V HA 0.151 4.280 4.120 0.014 0.000 0.263 133 V C 1.552 177.681 176.094 0.058 0.000 1.442 133 V CA 1.140 63.445 62.300 0.009 0.000 1.053 133 V CB -0.089 31.648 31.823 -0.144 0.000 0.846 133 V HN 0.140 nan 8.190 nan 0.000 0.440 134 S N 0.828 116.565 115.700 0.062 0.000 2.489 134 S HA 0.278 4.757 4.470 0.014 0.000 0.228 134 S C 0.598 175.057 174.600 -0.234 0.000 0.995 134 S CA 0.921 59.065 58.200 -0.093 0.000 0.934 134 S CB -0.442 62.653 63.200 -0.174 0.000 0.771 134 S HN 0.656 nan 8.310 nan 0.000 0.522 135 F N 3.066 123.079 119.950 0.105 0.000 2.732 135 F HA 0.313 4.850 4.527 0.017 0.000 0.312 135 F C 1.195 177.053 175.800 0.097 0.000 1.240 135 F CA -0.888 57.174 58.000 0.103 0.000 1.211 135 F CB -0.158 38.914 39.000 0.120 0.000 1.331 135 F HN 0.179 nan 8.300 nan 0.000 0.537 136 N N 0.001 118.807 118.700 0.177 0.000 2.336 136 N HA 0.093 4.842 4.740 0.014 0.000 0.189 136 N C 1.649 177.227 175.510 0.114 0.000 1.113 136 N CA 0.841 53.980 53.050 0.149 0.000 0.858 136 N CB 0.461 39.017 38.487 0.114 0.000 0.970 136 N HN 0.545 nan 8.380 nan 0.000 0.471 137 G N 0.549 109.416 108.800 0.111 0.000 2.234 137 G HA2 -0.321 3.647 3.960 0.014 0.000 0.260 137 G HA3 -0.321 3.647 3.960 0.014 0.000 0.260 137 G C -0.025 174.907 174.900 0.054 0.000 0.987 137 G CA 0.513 45.663 45.100 0.083 0.000 0.625 137 G HN 0.478 nan 8.290 nan 0.000 0.532 138 K N 0.546 120.974 120.400 0.047 0.000 2.123 138 K HA 0.470 4.798 4.320 0.014 0.000 0.248 138 K C -0.698 175.913 176.600 0.018 0.000 0.969 138 K CA -0.671 55.635 56.287 0.031 0.000 0.882 138 K CB 0.935 33.454 32.500 0.033 0.000 1.080 138 K HN 0.008 nan 8.250 nan 0.000 0.441 139 D N 2.608 123.016 120.400 0.013 0.000 3.110 139 D HA 0.059 4.708 4.640 0.014 0.000 0.254 139 D C -0.643 175.659 176.300 0.003 0.000 1.283 139 D CA 0.146 54.148 54.000 0.004 0.000 0.944 139 D CB 0.311 41.113 40.800 0.004 0.000 1.066 139 D HN 0.148 nan 8.370 nan 0.000 0.496 140 K N 1.249 121.651 120.400 0.003 0.000 2.227 140 K HA 0.071 4.400 4.320 0.014 0.000 0.280 140 K C 0.802 177.403 176.600 0.002 0.000 1.041 140 K CA -0.506 55.784 56.287 0.005 0.000 0.905 140 K CB 1.548 34.053 32.500 0.008 0.000 1.068 140 K HN 0.029 nan 8.250 nan 0.000 0.470 141 D N 1.088 121.491 120.400 0.005 0.000 2.347 141 D HA -0.036 4.613 4.640 0.014 0.000 0.213 141 D C 0.168 176.479 176.300 0.018 0.000 0.985 141 D CA 0.257 54.262 54.000 0.008 0.000 0.879 141 D CB 0.284 41.088 40.800 0.008 0.000 0.919 141 D HN 0.046 nan 8.370 nan 0.000 0.526 142 V N 1.031 120.953 119.914 0.015 0.000 2.577 142 V HA 0.392 4.520 4.120 0.014 0.000 0.303 142 V C -0.365 175.732 176.094 0.004 0.000 1.042 142 V CA -0.829 61.480 62.300 0.015 0.000 0.872 142 V CB 2.044 33.876 31.823 0.014 0.000 0.998 142 V HN 0.050 nan 8.190 nan 0.000 0.423 143 L N 4.161 125.382 121.223 -0.003 0.000 2.323 143 L HA 0.806 5.155 4.340 0.014 0.000 0.265 143 L C -0.634 176.210 176.870 -0.044 0.000 1.012 143 L CA -0.624 54.201 54.840 -0.025 0.000 0.820 143 L CB 2.345 44.383 42.059 -0.034 0.000 1.334 143 L HN 0.824 nan 8.230 nan 0.000 0.427 144 D N -1.104 119.257 120.400 -0.064 0.000 2.758 144 D HA 0.200 4.849 4.640 0.014 0.000 0.279 144 D C 0.140 176.356 176.300 -0.139 0.000 1.111 144 D CA -0.615 53.335 54.000 -0.082 0.000 1.109 144 D CB 0.648 41.414 40.800 -0.056 0.000 1.428 144 D HN 0.344 nan 8.370 nan 0.000 0.586 145 E N -0.885 119.222 120.200 -0.154 0.000 2.472 145 E HA -0.023 4.336 4.350 0.014 0.000 0.200 145 E C 1.356 177.825 176.600 -0.219 0.000 1.046 145 E CA 1.043 57.310 56.400 -0.222 0.000 0.871 145 E CB -0.226 29.341 29.700 -0.220 0.000 0.806 145 E HN 0.445 nan 8.360 nan 0.000 0.533 146 S N -0.553 115.068 115.700 -0.132 0.000 2.524 146 S HA 0.038 4.516 4.470 0.014 0.000 0.216 146 S C 0.475 175.055 174.600 -0.034 0.000 0.987 146 S CA -0.327 57.846 58.200 -0.045 0.000 0.909 146 S CB 0.260 63.461 63.200 0.002 0.000 0.781 146 S HN -0.048 nan 8.310 nan 0.000 0.521 147 D N 0.895 121.212 120.400 -0.139 0.000 2.255 147 D HA 0.383 5.031 4.640 0.014 0.000 0.249 147 D C -1.218 174.951 176.300 -0.219 0.000 1.078 147 D CA 0.053 54.004 54.000 -0.082 0.000 0.896 147 D CB 0.873 41.634 40.800 -0.064 0.000 1.194 147 D HN 0.400 nan 8.370 nan 0.000 0.429 148 W N 0.113 121.431 121.300 0.030 0.000 3.032 148 W HA 0.201 4.869 4.660 0.012 0.000 0.335 148 W C 0.066 176.626 176.519 0.068 0.000 1.154 148 W CA -0.624 56.746 57.345 0.043 0.000 1.204 148 W CB 1.408 30.887 29.460 0.031 0.000 1.416 148 W HN 0.076 nan 8.180 nan 0.000 0.521 149 S N 1.419 117.361 115.700 0.402 0.000 2.585 149 S HA 0.007 4.486 4.470 0.014 0.000 0.273 149 S C -0.499 174.256 174.600 0.259 0.000 1.339 149 S CA -0.208 58.186 58.200 0.324 0.000 1.028 149 S CB 0.446 63.861 63.200 0.358 0.000 0.906 149 S HN 0.351 nan 8.310 nan 0.000 0.528 150 D N 2.113 122.636 120.400 0.205 0.000 2.396 150 D HA 0.197 4.846 4.640 0.014 0.000 0.225 150 D C 0.969 177.328 176.300 0.099 0.000 1.121 150 D CA -0.342 53.735 54.000 0.129 0.000 0.853 150 D CB 1.024 41.890 40.800 0.110 0.000 1.043 150 D HN 0.195 nan 8.370 nan 0.000 0.500 151 V N 3.917 123.872 119.914 0.068 0.000 2.407 151 V HA -0.213 3.915 4.120 0.014 0.000 0.248 151 V C 1.778 177.893 176.094 0.034 0.000 1.055 151 V CA 1.494 63.825 62.300 0.052 0.000 1.049 151 V CB -0.205 31.634 31.823 0.027 0.000 0.662 151 V HN 0.556 nan 8.190 nan 0.000 0.455 152 D N -0.161 120.249 120.400 0.017 0.000 2.117 152 D HA -0.144 4.505 4.640 0.014 0.000 0.197 152 D C 2.006 178.295 176.300 -0.018 0.000 0.987 152 D CA 1.094 55.092 54.000 -0.004 0.000 0.829 152 D CB -0.154 40.642 40.800 -0.006 0.000 0.961 152 D HN 0.354 nan 8.370 nan 0.000 0.460 153 L N 0.765 121.991 121.223 0.006 0.000 2.056 153 L HA -0.072 4.277 4.340 0.014 0.000 0.207 153 L C 2.259 179.112 176.870 -0.028 0.000 1.078 153 L CA 1.153 55.995 54.840 0.002 0.000 0.749 153 L CB -0.469 41.620 42.059 0.050 0.000 0.901 153 L HN -0.028 nan 8.230 nan 0.000 0.433 154 L N -0.907 120.315 121.223 -0.002 0.000 2.046 154 L HA -0.220 4.129 4.340 0.014 0.000 0.208 154 L C 2.710 179.458 176.870 -0.205 0.000 1.077 154 L CA 1.405 56.228 54.840 -0.028 0.000 0.747 154 L CB -0.417 41.674 42.059 0.054 0.000 0.896 154 L HN 0.209 nan 8.230 nan 0.000 0.432 155 R N -0.598 119.800 120.500 -0.170 0.000 2.148 155 R HA -0.101 4.247 4.340 0.014 0.000 0.227 155 R C 2.514 178.543 176.300 -0.453 0.000 1.103 155 R CA 1.460 57.339 56.100 -0.367 0.000 0.983 155 R CB -0.163 30.079 30.300 -0.097 0.000 0.874 155 R HN 0.492 nan 8.270 nan 0.000 0.451 156 S N -0.528 115.005 115.700 -0.278 0.000 2.412 156 S HA 0.008 4.487 4.470 0.014 0.000 0.223 156 S C 2.017 176.475 174.600 -0.237 0.000 1.048 156 S CA 0.357 58.424 58.200 -0.222 0.000 0.954 156 S CB -0.197 62.931 63.200 -0.121 0.000 0.840 156 S HN 0.017 nan 8.310 nan 0.000 0.503 157 V N 1.837 121.629 119.914 -0.203 0.000 2.591 157 V HA 0.124 4.252 4.120 0.014 0.000 0.249 157 V C 0.598 176.556 176.094 -0.228 0.000 1.053 157 V CA 0.886 63.096 62.300 -0.150 0.000 1.068 157 V CB -1.256 30.534 31.823 -0.055 0.000 0.689 157 V HN 0.570 nan 8.190 nan 0.000 0.462 158 K N -0.208 119.929 120.400 -0.438 0.000 3.419 158 K HA -0.154 4.174 4.320 0.014 0.000 0.272 158 K C -2.205 174.308 176.600 -0.145 0.000 0.973 158 K CA 0.270 56.123 56.287 -0.723 0.000 0.749 158 K CB -1.517 30.439 32.500 -0.906 0.000 1.403 158 K HN 0.478 nan 8.250 nan 0.000 0.456 159 P HA -0.028 nan 4.420 nan 0.000 0.272 159 P C 0.107 177.623 177.300 0.360 0.000 1.240 159 P CA -0.504 62.738 63.100 0.237 0.000 0.791 159 P CB 0.445 32.341 31.700 0.327 0.000 0.978 160 F N 1.075 121.164 119.950 0.231 0.000 2.612 160 F HA 0.261 4.792 4.527 0.007 0.000 0.389 160 F C 1.547 177.464 175.800 0.195 0.000 1.055 160 F CA 1.841 59.964 58.000 0.206 0.000 1.232 160 F CB -0.691 38.402 39.000 0.154 0.000 1.044 160 F HN 0.721 nan 8.300 nan 0.000 0.560 161 G N 6.330 114.812 108.800 -0.531 0.000 2.136 161 G HA2 -0.336 3.633 3.960 0.014 0.000 0.242 161 G HA3 -0.336 3.633 3.960 0.014 0.000 0.242 161 G C 0.980 175.708 174.900 -0.286 0.000 0.989 161 G CA 0.337 45.162 45.100 -0.458 0.000 0.682 161 G HN 1.040 nan 8.290 nan 0.000 0.522 162 W N 0.580 121.694 121.300 -0.311 0.000 2.363 162 W HA -0.117 4.550 4.660 0.012 0.000 0.296 162 W C 1.471 177.856 176.519 -0.222 0.000 1.212 162 W CA 1.172 58.310 57.345 -0.346 0.000 1.260 162 W CB -1.048 28.271 29.460 -0.234 0.000 1.131 162 W HN 0.267 nan 8.180 nan 0.000 0.530 163 N N 1.069 119.132 118.700 -1.061 0.000 2.069 163 N HA -0.257 4.492 4.740 0.014 0.000 0.191 163 N C 1.706 176.990 175.510 -0.377 0.000 1.031 163 N CA 2.139 54.633 53.050 -0.927 0.000 0.852 163 N CB -1.230 36.683 38.487 -0.956 0.000 1.018 163 N HN 0.319 nan 8.380 nan 0.000 0.423 164 Y N 1.672 121.739 120.300 -0.389 0.000 2.181 164 Y HA -0.142 4.416 4.550 0.012 0.000 0.288 164 Y C 2.382 178.188 175.900 -0.156 0.000 1.146 164 Y CA 1.705 59.666 58.100 -0.232 0.000 1.164 164 Y CB -0.296 38.039 38.460 -0.209 0.000 0.982 164 Y HN 0.071 nan 8.280 nan 0.000 0.515 165 A N -0.555 122.193 122.820 -0.120 0.000 1.902 165 A HA -0.158 4.171 4.320 0.014 0.000 0.217 165 A C 2.302 179.816 177.584 -0.117 0.000 1.181 165 A CA 1.961 53.915 52.037 -0.138 0.000 0.623 165 A CB -1.315 17.471 19.000 -0.356 0.000 0.818 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 V N -0.444 119.411 119.914 -0.098 0.000 2.295 166 V HA -0.230 3.899 4.120 0.014 0.000 0.246 166 V C 2.821 178.871 176.094 -0.072 0.000 1.049 166 V CA 2.335 64.617 62.300 -0.030 0.000 1.024 166 V CB -0.842 31.003 31.823 0.036 0.000 0.648 166 V HN 0.673 nan 8.190 nan 0.000 0.447 167 S N -0.470 115.142 115.700 -0.147 0.000 2.353 167 S HA -0.245 4.233 4.470 0.014 0.000 0.222 167 S C 2.148 176.661 174.600 -0.145 0.000 1.035 167 S CA 1.640 59.748 58.200 -0.153 0.000 1.025 167 S CB -0.217 62.860 63.200 -0.205 0.000 0.902 167 S HN 0.498 nan 8.310 nan 0.000 0.440 168 K N 0.557 120.805 120.400 -0.253 0.000 2.057 168 K HA -0.026 4.303 4.320 0.014 0.000 0.207 168 K C 2.309 178.933 176.600 0.040 0.000 1.049 168 K CA 1.676 57.867 56.287 -0.161 0.000 0.931 168 K CB -1.413 30.904 32.500 -0.305 0.000 0.714 168 K HN 0.451 nan 8.250 nan 0.000 0.440 169 T N 2.566 117.159 114.554 0.066 0.000 2.674 169 T HA -0.051 4.308 4.350 0.014 0.000 0.265 169 T C 2.115 176.875 174.700 0.100 0.000 1.039 169 T CA 0.997 63.217 62.100 0.199 0.000 1.150 169 T CB -0.234 68.743 68.868 0.182 0.000 0.864 169 T HN 0.085 nan 8.240 nan 0.000 0.427 170 L N 0.734 121.964 121.223 0.012 0.000 2.046 170 L HA -0.076 4.272 4.340 0.014 0.000 0.208 170 L C 3.077 179.924 176.870 -0.037 0.000 1.077 170 L CA 1.183 56.001 54.840 -0.038 0.000 0.747 170 L CB -0.733 41.303 42.059 -0.039 0.000 0.896 170 L HN 0.255 nan 8.230 nan 0.000 0.432 171 A N -0.226 122.589 122.820 -0.009 0.000 1.877 171 A HA -0.255 4.074 4.320 0.014 0.000 0.216 171 A C 2.281 179.813 177.584 -0.087 0.000 1.186 171 A CA 1.822 53.837 52.037 -0.036 0.000 0.620 171 A CB -0.524 18.505 19.000 0.049 0.000 0.822 171 A HN 0.440 nan 8.150 nan 0.000 0.443 172 E N -0.120 120.136 120.200 0.093 0.000 2.077 172 E HA -0.202 4.156 4.350 0.014 0.000 0.193 172 E C 1.979 178.660 176.600 0.135 0.000 0.989 172 E CA 1.309 57.812 56.400 0.171 0.000 0.800 172 E CB -0.088 29.871 29.700 0.431 0.000 0.746 172 E HN 0.603 nan 8.360 nan 0.000 0.452 173 K N 0.007 120.434 120.400 0.045 0.000 2.057 173 K HA -0.133 4.196 4.320 0.014 0.000 0.207 173 K C 2.153 178.695 176.600 -0.097 0.000 1.049 173 K CA 1.049 57.246 56.287 -0.151 0.000 0.931 173 K CB -0.132 32.135 32.500 -0.389 0.000 0.714 173 K HN 0.094 nan 8.250 nan 0.000 0.440 174 A N 1.054 123.816 122.820 -0.098 0.000 1.902 174 A HA -0.119 4.209 4.320 0.014 0.000 0.217 174 A C 2.380 179.919 177.584 -0.076 0.000 1.181 174 A CA 1.357 53.343 52.037 -0.084 0.000 0.623 174 A CB -0.626 18.313 19.000 -0.102 0.000 0.818 174 A HN 0.067 nan 8.150 nan 0.000 0.443 175 V N 0.076 119.895 119.914 -0.157 0.000 2.295 175 V HA -0.260 3.869 4.120 0.014 0.000 0.246 175 V C 2.586 178.655 176.094 -0.042 0.000 1.049 175 V CA 2.020 64.210 62.300 -0.183 0.000 1.024 175 V CB -0.753 30.829 31.823 -0.401 0.000 0.648 175 V HN 0.572 nan 8.190 nan 0.000 0.447 176 L N -0.252 120.976 121.223 0.008 0.000 2.046 176 L HA -0.194 4.154 4.340 0.014 0.000 0.208 176 L C 2.643 179.528 176.870 0.025 0.000 1.077 176 L CA 1.827 56.699 54.840 0.053 0.000 0.747 176 L CB -0.554 41.576 42.059 0.119 0.000 0.896 176 L HN 0.360 nan 8.230 nan 0.000 0.432 177 E N 0.273 120.478 120.200 0.008 0.000 2.051 177 E HA -0.263 4.096 4.350 0.014 0.000 0.192 177 E C 2.006 178.604 176.600 -0.002 0.000 0.991 177 E CA 1.466 57.861 56.400 -0.009 0.000 0.799 177 E CB -0.361 29.325 29.700 -0.024 0.000 0.748 177 E HN 0.333 nan 8.360 nan 0.000 0.449 178 F N 0.319 120.204 119.950 -0.108 0.000 2.134 178 F HA -0.026 4.510 4.527 0.015 0.000 0.299 178 F C 2.056 177.781 175.800 -0.125 0.000 1.097 178 F CA 2.031 59.958 58.000 -0.121 0.000 1.264 178 F CB -0.663 38.245 39.000 -0.154 0.000 1.001 178 F HN 0.151 nan 8.300 nan 0.000 0.479 179 G N -0.545 108.280 108.800 0.042 0.000 2.440 179 G HA2 -0.340 3.629 3.960 0.014 0.000 0.218 179 G HA3 -0.340 3.629 3.960 0.014 0.000 0.218 179 G C 1.546 176.385 174.900 -0.102 0.000 1.154 179 G CA 0.937 46.012 45.100 -0.040 0.000 0.767 179 G HN 0.490 nan 8.290 nan 0.000 0.552 180 E N 0.090 120.242 120.200 -0.080 0.000 2.072 180 E HA -0.147 4.212 4.350 0.014 0.000 0.191 180 E C 2.474 178.995 176.600 -0.131 0.000 0.985 180 E CA 0.950 57.303 56.400 -0.079 0.000 0.801 180 E CB -0.123 29.548 29.700 -0.048 0.000 0.750 180 E HN 0.569 nan 8.360 nan 0.000 0.452 181 Q N -0.452 119.229 119.800 -0.198 0.000 2.369 181 Q HA 0.002 4.350 4.340 0.014 0.000 0.206 181 Q C 0.835 176.651 176.000 -0.308 0.000 0.963 181 Q CA 0.590 56.250 55.803 -0.238 0.000 0.894 181 Q CB 0.248 28.827 28.738 -0.264 0.000 0.965 181 Q HN 0.259 nan 8.270 nan 0.000 0.475 182 N N -0.614 117.850 118.700 -0.394 0.000 2.235 182 N HA 0.090 4.839 4.740 0.014 0.000 0.231 182 N C 0.104 175.496 175.510 -0.196 0.000 1.177 182 N CA 0.529 53.359 53.050 -0.366 0.000 0.874 182 N CB 1.609 39.709 38.487 -0.644 0.000 1.097 182 N HN 0.229 nan 8.380 nan 0.000 0.518 183 G N 1.843 110.557 108.800 -0.142 0.000 2.305 183 G HA2 -0.275 3.693 3.960 0.014 0.000 0.287 183 G HA3 -0.275 3.693 3.960 0.014 0.000 0.287 183 G C -0.031 174.840 174.900 -0.048 0.000 1.036 183 G CA 0.186 45.239 45.100 -0.077 0.000 0.887 183 G HN 0.361 nan 8.290 nan 0.000 0.505 184 I N -0.004 120.536 120.570 -0.050 0.000 2.359 184 I HA 0.211 4.389 4.170 0.014 0.000 0.294 184 I C 0.003 176.136 176.117 0.026 0.000 0.987 184 I CA -0.841 60.455 61.300 -0.008 0.000 1.225 184 I CB 1.480 39.464 38.000 -0.027 0.000 1.366 184 I HN -0.040 nan 8.210 nan 0.000 0.466 185 D N 6.705 127.143 120.400 0.063 0.000 2.416 185 D HA 0.140 4.788 4.640 0.014 0.000 0.240 185 D C -0.618 175.767 176.300 0.143 0.000 1.250 185 D CA 0.084 54.136 54.000 0.086 0.000 0.967 185 D CB 0.468 41.317 40.800 0.081 0.000 1.059 185 D HN 0.051 nan 8.370 nan 0.000 0.512 186 V N 3.670 123.665 119.914 0.136 0.000 2.472 186 V HA 0.383 4.511 4.120 0.014 0.000 0.290 186 V C 0.406 176.620 176.094 0.200 0.000 1.037 186 V CA -0.729 61.695 62.300 0.206 0.000 0.908 186 V CB 1.995 33.904 31.823 0.143 0.000 0.985 186 V HN 0.198 nan 8.190 nan 0.000 0.454 187 V N 3.733 123.786 119.914 0.232 0.000 2.656 187 V HA 0.661 4.789 4.120 0.014 0.000 0.307 187 V C 0.006 176.218 176.094 0.197 0.000 1.051 187 V CA -0.437 61.981 62.300 0.196 0.000 0.893 187 V CB 2.619 34.502 31.823 0.099 0.000 0.999 187 V HN 1.032 nan 8.190 nan 0.000 0.426 188 T N 3.008 117.676 114.554 0.190 0.000 2.829 188 T HA 0.787 5.145 4.350 0.014 0.000 0.280 188 T C -0.920 173.821 174.700 0.069 0.000 0.999 188 T CA -0.645 61.560 62.100 0.176 0.000 0.983 188 T CB 1.405 70.413 68.868 0.233 0.000 0.968 188 T HN 0.349 nan 8.240 nan 0.000 0.446 189 L N 3.431 124.635 121.223 -0.033 0.000 2.298 189 L HA 0.509 4.858 4.340 0.014 0.000 0.284 189 L C -0.234 176.586 176.870 -0.084 0.000 1.013 189 L CA -1.024 53.760 54.840 -0.093 0.000 0.824 189 L CB 1.330 43.247 42.059 -0.236 0.000 1.221 189 L HN 0.645 nan 8.230 nan 0.000 0.418 190 I N 5.283 125.806 120.570 -0.077 0.000 2.308 190 I HA 0.193 4.372 4.170 0.014 0.000 0.293 190 I C -0.265 175.786 176.117 -0.110 0.000 1.078 190 I CA -0.015 61.221 61.300 -0.106 0.000 1.292 190 I CB 0.296 38.209 38.000 -0.146 0.000 1.423 190 I HN 0.370 nan 8.210 nan 0.000 0.493 191 L N 9.128 130.289 121.223 -0.104 0.000 2.295 191 L HA 0.527 4.876 4.340 0.014 0.000 0.285 191 L C -1.915 174.887 176.870 -0.114 0.000 1.035 191 L CA -1.572 53.214 54.840 -0.090 0.000 0.806 191 L CB 1.291 43.310 42.059 -0.066 0.000 1.214 191 L HN 0.354 nan 8.230 nan 0.000 0.426 192 P HA 0.176 nan 4.420 nan 0.000 0.345 192 P C -0.507 176.841 177.300 0.080 0.000 1.344 192 P CA -0.491 62.571 63.100 -0.063 0.000 0.803 192 P CB 0.508 32.214 31.700 0.010 0.000 1.876 193 F N -0.246 119.846 119.950 0.238 0.000 2.502 193 F HA 0.172 4.706 4.527 0.013 0.000 0.371 193 F C 1.029 176.889 175.800 0.099 0.000 1.083 193 F CA 0.354 58.458 58.000 0.173 0.000 1.174 193 F CB -0.515 38.612 39.000 0.212 0.000 1.096 193 F HN -0.062 nan 8.300 nan 0.000 0.545 194 I N 5.060 125.764 120.570 0.223 0.000 2.325 194 I HA 0.352 4.530 4.170 0.014 0.000 0.291 194 I C -0.572 175.675 176.117 0.218 0.000 1.019 194 I CA -0.462 60.941 61.300 0.172 0.000 1.302 194 I CB 0.743 38.809 38.000 0.111 0.000 1.401 194 I HN 0.187 nan 8.210 nan 0.000 0.485 195 V N 5.003 124.947 119.914 0.049 0.000 2.925 195 V HA 0.976 5.105 4.120 0.014 0.000 0.311 195 V C 0.269 176.170 176.094 -0.322 0.000 1.104 195 V CA -0.359 61.883 62.300 -0.096 0.000 0.954 195 V CB 1.700 33.379 31.823 -0.240 0.000 1.022 195 V HN 1.046 nan 8.190 nan 0.000 0.427 196 G N 3.210 111.824 108.800 -0.310 0.000 2.368 196 G HA2 0.217 4.185 3.960 0.014 0.000 0.269 196 G HA3 0.217 4.185 3.960 0.014 0.000 0.269 196 G C -1.246 173.504 174.900 -0.250 0.000 1.291 196 G CA -1.000 43.776 45.100 -0.540 0.000 0.903 196 G HN 0.581 nan 8.290 nan 0.000 0.483 197 R N -0.671 119.613 120.500 -0.360 0.000 2.649 197 R HA 0.656 5.005 4.340 0.014 0.000 0.270 197 R C -0.408 175.841 176.300 -0.085 0.000 1.105 197 R CA 0.239 56.207 56.100 -0.221 0.000 1.193 197 R CB 0.331 30.557 30.300 -0.124 0.000 1.120 197 R HN 0.649 nan 8.270 nan 0.000 0.561 198 F N -3.097 116.902 119.950 0.083 0.000 2.654 198 F HA 0.376 4.913 4.527 0.017 0.000 0.308 198 F C 0.133 176.141 175.800 0.346 0.000 1.108 198 F CA -1.174 57.009 58.000 0.306 0.000 0.957 198 F CB 0.889 39.947 39.000 0.098 0.000 1.309 198 F HN 0.205 nan 8.300 nan 0.000 0.446 199 V N -1.641 118.620 119.914 0.579 0.000 3.556 199 V HA 0.210 4.339 4.120 0.014 0.000 0.287 199 V C 0.724 176.883 176.094 0.107 0.000 1.422 199 V CA -0.124 62.383 62.300 0.346 0.000 1.038 199 V CB -0.941 31.127 31.823 0.407 0.000 0.850 199 V HN 1.027 nan 8.190 nan 0.000 0.437 200 C N 0.494 119.872 119.300 0.131 0.000 2.700 200 C HA 0.452 4.920 4.460 0.014 0.000 0.397 200 C C 0.168 174.993 174.990 -0.275 0.000 1.301 200 C CA -0.584 58.219 59.018 -0.359 0.000 2.219 200 C CB 0.445 28.172 27.740 -0.022 0.000 2.699 200 C HN 0.450 nan 8.230 nan 0.000 0.669 201 P HA -0.043 nan 4.420 nan 0.000 0.226 201 P C 0.108 177.420 177.300 0.020 0.000 1.153 201 P CA 1.402 64.412 63.100 -0.150 0.000 0.777 201 P CB 0.203 31.819 31.700 -0.141 0.000 0.794 202 K N -0.422 119.946 120.400 -0.053 0.000 2.328 202 K HA 0.402 4.731 4.320 0.014 0.000 0.246 202 K C -0.654 175.698 176.600 -0.412 0.000 0.955 202 K CA -1.347 54.873 56.287 -0.112 0.000 0.817 202 K CB 1.663 34.090 32.500 -0.120 0.000 1.208 202 K HN -0.184 nan 8.250 nan 0.000 0.432 203 L N 3.609 124.407 121.223 -0.709 0.000 2.500 203 L HA 0.170 4.518 4.340 0.014 0.000 0.272 203 L C -2.416 173.947 176.870 -0.845 0.000 1.149 203 L CA -1.074 53.097 54.840 -1.115 0.000 0.897 203 L CB -0.132 41.194 42.059 -1.222 0.000 1.178 203 L HN 0.364 nan 8.230 nan 0.000 0.473 204 P HA 0.045 nan 4.420 nan 0.000 0.268 204 P C 0.002 176.987 177.300 -0.526 0.000 1.204 204 P CA 0.017 62.638 63.100 -0.799 0.000 0.768 204 P CB 0.644 31.520 31.700 -1.372 0.000 0.842 205 D N 2.013 122.226 120.400 -0.312 0.000 2.123 205 D HA -0.194 4.454 4.640 0.014 0.000 0.196 205 D C 1.649 177.890 176.300 -0.098 0.000 0.992 205 D CA 2.118 56.008 54.000 -0.183 0.000 0.833 205 D CB -0.066 40.658 40.800 -0.127 0.000 0.954 205 D HN 0.339 nan 8.370 nan 0.000 0.455 206 S N -0.391 115.265 115.700 -0.074 0.000 2.382 206 S HA -0.155 4.324 4.470 0.014 0.000 0.228 206 S C 2.245 176.872 174.600 0.045 0.000 1.027 206 S CA 0.894 59.172 58.200 0.130 0.000 0.991 206 S CB -0.673 62.620 63.200 0.154 0.000 0.823 206 S HN 0.404 nan 8.310 nan 0.000 0.469 207 I N 1.769 122.210 120.570 -0.214 0.000 2.286 207 I HA -0.090 4.088 4.170 0.014 0.000 0.245 207 I C 2.923 178.915 176.117 -0.209 0.000 1.104 207 I CA 1.514 62.657 61.300 -0.261 0.000 1.397 207 I CB -0.387 37.341 38.000 -0.454 0.000 1.072 207 I HN 0.423 nan 8.210 nan 0.000 0.417 208 E N 1.711 121.775 120.200 -0.227 0.000 2.085 208 E HA -0.252 4.106 4.350 0.014 0.000 0.194 208 E C 2.109 178.656 176.600 -0.088 0.000 0.994 208 E CA 1.420 57.718 56.400 -0.170 0.000 0.801 208 E CB 0.142 29.736 29.700 -0.176 0.000 0.743 208 E HN 0.382 nan 8.360 nan 0.000 0.453 209 K N -0.086 120.305 120.400 -0.015 0.000 2.057 209 K HA -0.053 4.275 4.320 0.014 0.000 0.206 209 K C 2.162 178.724 176.600 -0.063 0.000 1.050 209 K CA 0.948 57.272 56.287 0.061 0.000 0.935 209 K CB -0.085 32.577 32.500 0.271 0.000 0.715 209 K HN 0.127 nan 8.250 nan 0.000 0.439 210 A N 1.138 123.851 122.820 -0.179 0.000 2.019 210 A HA -0.067 4.261 4.320 0.014 0.000 0.219 210 A C 1.686 179.121 177.584 -0.248 0.000 1.164 210 A CA 1.080 52.870 52.037 -0.412 0.000 0.644 210 A CB -0.319 18.486 19.000 -0.324 0.000 0.805 210 A HN 0.179 nan 8.150 nan 0.000 0.449 211 L N -0.197 120.932 121.223 -0.156 0.000 2.791 211 L HA 0.107 4.455 4.340 0.014 0.000 0.239 211 L C 1.821 178.600 176.870 -0.151 0.000 1.203 211 L CA -0.191 54.566 54.840 -0.138 0.000 1.002 211 L CB 0.318 42.292 42.059 -0.141 0.000 1.295 211 L HN 0.248 nan 8.230 nan 0.000 0.504 212 V N 0.611 120.450 119.914 -0.125 0.000 2.380 212 V HA -0.284 3.844 4.120 0.014 0.000 0.251 212 V C 2.135 178.172 176.094 -0.094 0.000 1.063 212 V CA 1.947 64.200 62.300 -0.079 0.000 1.055 212 V CB -0.025 31.793 31.823 -0.008 0.000 0.657 212 V HN 0.514 nan 8.190 nan 0.000 0.455 213 L N -0.086 121.064 121.223 -0.123 0.000 2.291 213 L HA -0.047 4.301 4.340 0.014 0.000 0.214 213 L C 2.188 178.971 176.870 -0.144 0.000 1.120 213 L CA 1.514 56.284 54.840 -0.117 0.000 0.799 213 L CB -0.345 41.636 42.059 -0.130 0.000 0.925 213 L HN 0.541 nan 8.230 nan 0.000 0.446 214 V N -5.504 114.280 119.914 -0.216 0.000 3.635 214 V HA 0.125 4.253 4.120 0.014 0.000 0.266 214 V C 1.634 177.534 176.094 -0.324 0.000 1.316 214 V CA 0.167 62.262 62.300 -0.341 0.000 1.060 214 V CB 0.397 31.867 31.823 -0.588 0.000 0.820 214 V HN 0.226 nan 8.190 nan 0.000 0.447 215 L N 0.619 121.712 121.223 -0.218 0.000 2.500 215 L HA 0.617 4.966 4.340 0.014 0.000 0.219 215 L C 1.523 178.336 176.870 -0.096 0.000 1.057 215 L CA 0.898 55.645 54.840 -0.155 0.000 0.854 215 L CB 0.273 42.251 42.059 -0.135 0.000 1.078 215 L HN 0.508 nan 8.230 nan 0.000 0.480 216 G N -0.444 108.305 108.800 -0.085 0.000 2.887 216 G HA2 0.483 4.452 3.960 0.014 0.000 0.277 216 G HA3 0.483 4.452 3.960 0.014 0.000 0.277 216 G C -0.926 173.947 174.900 -0.045 0.000 1.346 216 G CA -0.435 44.632 45.100 -0.054 0.000 1.058 216 G HN -0.134 nan 8.290 nan 0.000 0.535 217 K N -0.818 119.564 120.400 -0.031 0.000 2.280 217 K HA 0.323 4.651 4.320 0.014 0.000 0.234 217 K C 0.983 177.570 176.600 -0.022 0.000 1.028 217 K CA -0.885 55.387 56.287 -0.025 0.000 0.882 217 K CB 2.385 34.874 32.500 -0.019 0.000 1.194 217 K HN 0.431 nan 8.250 nan 0.000 0.458 218 K N 1.132 121.521 120.400 -0.019 0.000 2.160 218 K HA -0.229 4.099 4.320 0.014 0.000 0.206 218 K C 0.918 177.506 176.600 -0.020 0.000 1.047 218 K CA 1.914 58.190 56.287 -0.017 0.000 0.930 218 K CB 0.140 32.631 32.500 -0.015 0.000 0.720 218 K HN 0.428 nan 8.250 nan 0.000 0.450 219 E N 0.385 120.572 120.200 -0.021 0.000 2.338 219 E HA -0.137 4.221 4.350 0.014 0.000 0.197 219 E C 1.276 177.859 176.600 -0.030 0.000 1.007 219 E CA 0.898 57.283 56.400 -0.025 0.000 0.849 219 E CB 0.127 29.814 29.700 -0.022 0.000 0.774 219 E HN 0.400 nan 8.360 nan 0.000 0.506 220 Q N -0.104 119.682 119.800 -0.024 0.000 2.320 220 Q HA 0.175 4.524 4.340 0.014 0.000 0.201 220 Q C -0.138 175.852 176.000 -0.016 0.000 0.910 220 Q CA -0.100 55.689 55.803 -0.023 0.000 0.946 220 Q CB 0.406 29.134 28.738 -0.017 0.000 1.062 220 Q HN 0.307 nan 8.270 nan 0.000 0.503 221 I N 0.421 120.980 120.570 -0.018 0.000 2.452 221 I HA 0.055 4.233 4.170 0.014 0.000 0.287 221 I C 0.935 177.027 176.117 -0.041 0.000 1.079 221 I CA -0.030 61.264 61.300 -0.010 0.000 1.387 221 I CB 1.162 39.158 38.000 -0.006 0.000 1.404 221 I HN 0.146 nan 8.210 nan 0.000 0.522 222 G N 5.554 114.324 108.800 -0.049 0.000 2.639 222 G HA2 0.141 4.109 3.960 0.014 0.000 0.201 222 G HA3 0.141 4.109 3.960 0.014 0.000 0.201 222 G C 0.208 175.029 174.900 -0.131 0.000 1.260 222 G CA 0.027 45.074 45.100 -0.088 0.000 0.749 222 G HN 0.315 nan 8.290 nan 0.000 0.611 223 V N 2.494 122.279 119.914 -0.214 0.000 2.572 223 V HA 0.335 4.464 4.120 0.014 0.000 0.291 223 V C 1.385 177.151 176.094 -0.546 0.000 1.039 223 V CA 1.119 63.130 62.300 -0.483 0.000 1.055 223 V CB 1.316 32.611 31.823 -0.881 0.000 0.969 223 V HN 0.587 nan 8.190 nan 0.000 0.482 224 T N 1.722 116.040 114.554 -0.394 0.000 3.040 224 T HA 0.289 4.647 4.350 0.014 0.000 0.266 224 T C 0.462 175.080 174.700 -0.138 0.000 1.005 224 T CA -0.271 61.716 62.100 -0.188 0.000 0.906 224 T CB 0.123 68.936 68.868 -0.092 0.000 1.082 224 T HN 0.506 nan 8.240 nan 0.000 0.531 225 R N 0.314 120.638 120.500 -0.294 0.000 2.512 225 R HA 0.533 4.882 4.340 0.014 0.000 0.291 225 R C -2.016 174.141 176.300 -0.238 0.000 1.097 225 R CA -0.747 55.291 56.100 -0.104 0.000 0.940 225 R CB 0.972 31.234 30.300 -0.063 0.000 1.198 225 R HN 0.198 nan 8.270 nan 0.000 0.429 226 F N 4.345 124.234 119.950 -0.101 0.000 2.427 226 F HA 0.359 4.894 4.527 0.013 0.000 0.346 226 F C 0.755 176.586 175.800 0.051 0.000 1.120 226 F CA -0.750 57.173 58.000 -0.129 0.000 1.033 226 F CB 1.192 40.044 39.000 -0.246 0.000 1.126 226 F HN 0.408 nan 8.300 nan 0.000 0.462 227 H N 2.921 122.206 119.070 0.358 0.000 2.580 227 H HA 0.718 5.282 4.556 0.013 0.000 0.322 227 H C -0.763 174.779 175.328 0.357 0.000 1.082 227 H CA -0.808 55.405 56.048 0.275 0.000 1.383 227 H CB 1.088 30.956 29.762 0.175 0.000 1.450 227 H HN 0.593 nan 8.280 nan 0.000 0.505 228 M N 2.699 122.548 119.600 0.415 0.000 2.618 228 M HA 0.506 4.994 4.480 0.014 0.000 0.281 228 M C -1.315 175.098 176.300 0.187 0.000 1.267 228 M CA -1.196 54.312 55.300 0.347 0.000 0.845 228 M CB 3.305 36.085 32.600 0.300 0.000 1.732 228 M HN 0.470 nan 8.290 nan 0.000 0.461 229 V N -0.134 119.873 119.914 0.156 0.000 3.077 229 V HA 0.406 4.535 4.120 0.014 0.000 0.299 229 V C -1.572 174.617 176.094 0.159 0.000 1.276 229 V CA -0.545 61.776 62.300 0.035 0.000 0.993 229 V CB 2.372 34.211 31.823 0.026 0.000 1.076 229 V HN 0.892 nan 8.190 nan 0.000 0.434 230 H N 3.901 123.058 119.070 0.145 0.000 2.646 230 H HA 0.256 4.821 4.556 0.015 0.000 0.325 230 H C 0.892 176.201 175.328 -0.031 0.000 1.075 230 H CA 1.444 57.529 56.048 0.062 0.000 1.421 230 H CB 2.006 31.831 29.762 0.105 0.000 1.461 230 H HN 0.606 nan 8.280 nan 0.000 0.525 231 V N 4.478 124.322 119.914 -0.118 0.000 2.380 231 V HA -0.259 3.869 4.120 0.014 0.000 0.251 231 V C 1.743 177.812 176.094 -0.042 0.000 1.063 231 V CA 2.738 64.913 62.300 -0.207 0.000 1.055 231 V CB -0.289 31.192 31.823 -0.569 0.000 0.657 231 V HN 0.798 nan 8.190 nan 0.000 0.455 232 D N -0.812 119.697 120.400 0.182 0.000 2.224 232 D HA -0.131 4.517 4.640 0.014 0.000 0.205 232 D C 1.797 178.332 176.300 0.393 0.000 0.965 232 D CA 1.019 55.239 54.000 0.366 0.000 0.852 232 D CB -0.137 40.852 40.800 0.316 0.000 0.947 232 D HN 0.492 nan 8.370 nan 0.000 0.494 233 D N -0.766 119.870 120.400 0.394 0.000 2.224 233 D HA -0.075 4.574 4.640 0.014 0.000 0.205 233 D C 2.110 178.557 176.300 0.245 0.000 0.965 233 D CA 0.338 54.586 54.000 0.413 0.000 0.852 233 D CB 0.236 41.369 40.800 0.556 0.000 0.947 233 D HN 0.135 nan 8.370 nan 0.000 0.494 234 V N 1.338 121.361 119.914 0.182 0.000 2.358 234 V HA -0.201 3.927 4.120 0.014 0.000 0.246 234 V C 2.553 178.721 176.094 0.125 0.000 1.047 234 V CA 1.695 64.047 62.300 0.087 0.000 1.035 234 V CB -0.656 31.193 31.823 0.043 0.000 0.658 234 V HN 0.152 nan 8.190 nan 0.000 0.452 235 A N 0.040 122.951 122.820 0.151 0.000 1.902 235 A HA -0.211 4.118 4.320 0.014 0.000 0.217 235 A C 2.377 180.034 177.584 0.122 0.000 1.181 235 A CA 1.720 53.825 52.037 0.113 0.000 0.623 235 A CB -0.480 18.670 19.000 0.250 0.000 0.818 235 A HN 0.496 nan 8.150 nan 0.000 0.443 236 R N -0.528 120.088 120.500 0.193 0.000 2.096 236 R HA -0.084 4.264 4.340 0.014 0.000 0.235 236 R C 2.438 178.812 176.300 0.123 0.000 1.127 236 R CA 1.167 57.407 56.100 0.234 0.000 0.968 236 R CB -0.449 30.055 30.300 0.341 0.000 0.861 236 R HN 0.518 nan 8.270 nan 0.000 0.440 237 A N 0.675 123.353 122.820 -0.236 0.000 1.933 237 A HA -0.174 4.154 4.320 0.014 0.000 0.218 237 A C 1.780 179.099 177.584 -0.440 0.000 1.175 237 A CA 1.198 52.733 52.037 -0.838 0.000 0.628 237 A CB -0.656 17.719 19.000 -1.042 0.000 0.814 237 A HN 0.342 nan 8.150 nan 0.000 0.444 238 H N -0.443 118.377 119.070 -0.416 0.000 2.321 238 H HA -0.080 4.484 4.556 0.014 0.000 0.300 238 H C 2.132 177.263 175.328 -0.329 0.000 1.087 238 H CA 1.918 57.613 56.048 -0.590 0.000 1.319 238 H CB -0.134 29.041 29.762 -0.978 0.000 1.379 238 H HN 0.467 nan 8.280 nan 0.000 0.501 239 I N 0.071 120.651 120.570 0.016 0.000 2.226 239 I HA -0.310 3.868 4.170 0.014 0.000 0.245 239 I C 2.506 178.684 176.117 0.102 0.000 1.100 239 I CA 1.093 62.458 61.300 0.108 0.000 1.374 239 I CB -0.402 37.684 38.000 0.142 0.000 1.057 239 I HN 0.169 nan 8.210 nan 0.000 0.413 240 Y N 1.720 122.012 120.300 -0.013 0.000 2.128 240 Y HA -0.230 4.328 4.550 0.014 0.000 0.284 240 Y C 2.302 178.159 175.900 -0.073 0.000 1.154 240 Y CA 1.707 59.806 58.100 -0.001 0.000 1.149 240 Y CB -0.227 38.267 38.460 0.057 0.000 0.976 240 Y HN 0.007 nan 8.280 nan 0.000 0.505 241 L N -0.527 120.639 121.223 -0.096 0.000 2.275 241 L HA -0.152 4.197 4.340 0.014 0.000 0.215 241 L C 2.219 179.017 176.870 -0.120 0.000 1.119 241 L CA 0.670 55.400 54.840 -0.183 0.000 0.790 241 L CB -0.464 41.436 42.059 -0.265 0.000 0.919 241 L HN 0.342 nan 8.230 nan 0.000 0.443 242 L N -0.397 120.803 121.223 -0.038 0.000 2.131 242 L HA -0.096 4.252 4.340 0.014 0.000 0.206 242 L C 2.198 179.077 176.870 0.015 0.000 1.087 242 L CA 1.689 56.565 54.840 0.060 0.000 0.767 242 L CB -0.251 41.923 42.059 0.192 0.000 0.917 242 L HN 0.168 nan 8.230 nan 0.000 0.441 243 E N -0.582 119.599 120.200 -0.032 0.000 2.318 243 E HA 0.058 4.417 4.350 0.014 0.000 0.193 243 E C -0.105 176.403 176.600 -0.153 0.000 0.998 243 E CA 0.063 56.434 56.400 -0.049 0.000 0.859 243 E CB 0.065 29.760 29.700 -0.008 0.000 0.812 243 E HN 0.515 nan 8.360 nan 0.000 0.492 244 N N 1.214 119.736 118.700 -0.297 0.000 2.417 244 N HA 0.059 4.807 4.740 0.014 0.000 0.274 244 N C -0.434 174.966 175.510 -0.184 0.000 0.987 244 N CA -0.047 52.811 53.050 -0.321 0.000 0.912 244 N CB 1.875 39.947 38.487 -0.692 0.000 1.177 244 N HN -0.044 nan 8.380 nan 0.000 0.490 245 S N -0.016 115.629 115.700 -0.093 0.000 3.305 245 S HA 0.050 4.529 4.470 0.014 0.000 0.248 245 S C 0.997 175.594 174.600 -0.005 0.000 1.288 245 S CA -0.716 57.463 58.200 -0.035 0.000 1.249 245 S CB -1.369 61.823 63.200 -0.013 0.000 1.116 245 S HN 0.375 nan 8.310 nan 0.000 0.465 246 V N -2.551 117.358 119.914 -0.009 0.000 3.319 246 V HA 0.477 4.606 4.120 0.014 0.000 0.303 246 V C -2.360 173.794 176.094 0.101 0.000 1.094 246 V CA -2.369 59.966 62.300 0.059 0.000 1.106 246 V CB -0.912 30.961 31.823 0.083 0.000 1.099 246 V HN 0.194 nan 8.190 nan 0.000 0.476 247 P HA 0.238 nan 4.420 nan 0.000 0.265 247 P C 0.379 177.817 177.300 0.229 0.000 1.187 247 P CA 0.798 63.993 63.100 0.158 0.000 0.766 247 P CB 0.108 31.890 31.700 0.137 0.000 0.820 248 G N 0.996 109.891 108.800 0.158 0.000 2.616 248 G HA2 0.546 4.514 3.960 0.014 0.000 0.268 248 G HA3 0.546 4.514 3.960 0.014 0.000 0.268 248 G C 0.149 175.146 174.900 0.161 0.000 1.213 248 G CA 0.118 45.326 45.100 0.180 0.000 0.926 248 G HN 0.836 nan 8.290 nan 0.000 0.523 249 G N -0.924 107.969 108.800 0.155 0.000 2.298 249 G HA2 0.065 4.033 3.960 0.014 0.000 0.309 249 G HA3 0.065 4.033 3.960 0.014 0.000 0.309 249 G C -0.561 174.360 174.900 0.035 0.000 1.279 249 G CA -0.836 44.296 45.100 0.053 0.000 1.042 249 G HN 0.768 nan 8.290 nan 0.000 0.480 250 R N -0.671 119.761 120.500 -0.113 0.000 2.410 250 R HA 0.607 4.955 4.340 0.014 0.000 0.288 250 R C -1.327 174.764 176.300 -0.349 0.000 1.051 250 R CA -0.220 55.803 56.100 -0.128 0.000 1.021 250 R CB 0.945 31.148 30.300 -0.162 0.000 1.032 250 R HN 0.469 nan 8.270 nan 0.000 0.481 251 Y N 0.765 121.019 120.300 -0.077 0.000 2.332 251 Y HA 0.201 4.759 4.550 0.014 0.000 0.325 251 Y C -0.205 175.635 175.900 -0.100 0.000 1.054 251 Y CA -1.082 56.969 58.100 -0.081 0.000 1.119 251 Y CB 1.662 40.067 38.460 -0.091 0.000 1.168 251 Y HN 0.501 nan 8.280 nan 0.000 0.439 252 N N 1.506 120.224 118.700 0.030 0.000 2.492 252 N HA 0.120 4.869 4.740 0.014 0.000 0.260 252 N C -0.807 174.731 175.510 0.047 0.000 1.215 252 N CA 0.141 53.182 53.050 -0.014 0.000 0.923 252 N CB 1.357 39.820 38.487 -0.040 0.000 1.092 252 N HN 0.698 nan 8.380 nan 0.000 0.448 253 C N 2.005 121.315 119.300 0.016 0.000 3.335 253 C HA 0.437 4.905 4.460 0.014 0.000 0.217 253 C C 0.018 175.030 174.990 0.036 0.000 1.330 253 C CA -0.459 58.618 59.018 0.099 0.000 1.470 253 C CB -1.442 26.305 27.740 0.012 0.000 1.806 253 C HN 0.588 nan 8.230 nan 0.000 0.468 254 S N 4.165 119.832 115.700 -0.054 0.000 2.293 254 S HA 0.389 4.867 4.470 0.014 0.000 0.154 254 S C -1.470 172.947 174.600 -0.303 0.000 1.602 254 S CA -0.547 57.562 58.200 -0.151 0.000 1.260 254 S CB 0.951 64.091 63.200 -0.100 0.000 1.270 254 S HN 0.689 nan 8.310 nan 0.000 0.416 255 P HA 0.107 nan 4.420 nan 0.000 0.229 255 P C -0.243 176.778 177.300 -0.465 0.000 1.160 255 P CA 0.431 62.992 63.100 -0.899 0.000 0.777 255 P CB -0.073 30.559 31.700 -1.780 0.000 0.814 256 F N 0.159 120.056 119.950 -0.087 0.000 2.508 256 F HA 0.532 5.067 4.527 0.013 0.000 0.325 256 F C 0.259 176.099 175.800 0.068 0.000 1.090 256 F CA -2.166 55.831 58.000 -0.004 0.000 0.945 256 F CB 1.055 40.064 39.000 0.016 0.000 1.156 256 F HN -0.340 nan 8.300 nan 0.000 0.463 257 I N 2.997 123.733 120.570 0.276 0.000 2.468 257 I HA 0.613 4.792 4.170 0.014 0.000 0.285 257 I C -1.560 174.667 176.117 0.182 0.000 1.039 257 I CA -0.757 60.670 61.300 0.212 0.000 1.074 257 I CB 1.448 39.537 38.000 0.147 0.000 1.228 257 I HN 0.282 nan 8.210 nan 0.000 0.436 258 V N 9.687 129.723 119.914 0.203 0.000 2.349 258 V HA 0.497 4.626 4.120 0.014 0.000 0.284 258 V C -2.329 173.880 176.094 0.191 0.000 1.014 258 V CA -1.571 60.835 62.300 0.177 0.000 0.826 258 V CB 1.241 33.177 31.823 0.188 0.000 1.009 258 V HN 0.585 nan 8.190 nan 0.000 0.431 259 P HA 0.262 nan 4.420 nan 0.000 0.271 259 P C 1.135 178.503 177.300 0.113 0.000 1.218 259 P CA -0.094 63.065 63.100 0.098 0.000 0.780 259 P CB 1.107 32.837 31.700 0.050 0.000 0.901 260 I N 1.766 122.417 120.570 0.134 0.000 2.454 260 I HA -0.286 3.892 4.170 0.014 0.000 0.254 260 I C 1.340 177.473 176.117 0.027 0.000 1.156 260 I CA 1.739 63.111 61.300 0.119 0.000 1.433 260 I CB 0.134 38.220 38.000 0.144 0.000 1.082 260 I HN 0.357 nan 8.210 nan 0.000 0.432 261 E N 0.741 120.952 120.200 0.019 0.000 2.072 261 E HA -0.219 4.139 4.350 0.014 0.000 0.191 261 E C 2.007 178.596 176.600 -0.019 0.000 0.985 261 E CA 1.317 57.715 56.400 -0.004 0.000 0.801 261 E CB -0.115 29.584 29.700 -0.001 0.000 0.750 261 E HN 0.548 nan 8.360 nan 0.000 0.452 262 E N 0.118 120.312 120.200 -0.010 0.000 2.152 262 E HA -0.124 4.234 4.350 0.014 0.000 0.192 262 E C 2.000 178.560 176.600 -0.068 0.000 0.983 262 E CA 0.673 57.058 56.400 -0.025 0.000 0.818 262 E CB -0.123 29.576 29.700 -0.002 0.000 0.758 262 E HN 0.267 nan 8.360 nan 0.000 0.467 263 M N 0.711 120.261 119.600 -0.083 0.000 2.086 263 M HA -0.207 4.282 4.480 0.014 0.000 0.261 263 M C 2.473 178.642 176.300 -0.218 0.000 1.067 263 M CA 1.529 56.703 55.300 -0.209 0.000 1.116 263 M CB -0.066 32.418 32.600 -0.193 0.000 1.348 263 M HN 0.041 nan 8.290 nan 0.000 0.407 264 S N -0.008 115.616 115.700 -0.126 0.000 2.359 264 S HA -0.226 4.253 4.470 0.014 0.000 0.224 264 S C 1.752 176.302 174.600 -0.082 0.000 1.035 264 S CA 1.794 59.937 58.200 -0.096 0.000 1.018 264 S CB -0.315 62.852 63.200 -0.056 0.000 0.876 264 S HN 0.691 nan 8.310 nan 0.000 0.448 265 Q N 0.284 120.041 119.800 -0.072 0.000 2.084 265 Q HA -0.072 4.276 4.340 0.014 0.000 0.202 265 Q C 2.349 178.305 176.000 -0.074 0.000 0.978 265 Q CA 1.575 57.342 55.803 -0.059 0.000 0.844 265 Q CB -0.360 28.350 28.738 -0.046 0.000 0.898 265 Q HN 0.607 nan 8.270 nan 0.000 0.426 266 L N 0.562 121.722 121.223 -0.104 0.000 1.994 266 L HA -0.195 4.153 4.340 0.014 0.000 0.208 266 L C 2.127 178.937 176.870 -0.100 0.000 1.071 266 L CA 1.230 56.002 54.840 -0.114 0.000 0.745 266 L CB -0.151 41.813 42.059 -0.158 0.000 0.892 266 L HN 0.228 nan 8.230 nan 0.000 0.431 267 L N -0.809 120.339 121.223 -0.125 0.000 2.141 267 L HA -0.167 4.181 4.340 0.014 0.000 0.209 267 L C 2.598 179.521 176.870 0.089 0.000 1.094 267 L CA 1.082 55.940 54.840 0.030 0.000 0.763 267 L CB -0.570 41.427 42.059 -0.103 0.000 0.908 267 L HN 0.241 nan 8.230 nan 0.000 0.437 268 S N 0.064 115.766 115.700 0.004 0.000 2.383 268 S HA -0.127 4.351 4.470 0.014 0.000 0.227 268 S C 2.186 176.775 174.600 -0.018 0.000 1.026 268 S CA 1.220 59.426 58.200 0.010 0.000 0.981 268 S CB -0.183 63.009 63.200 -0.013 0.000 0.818 268 S HN 0.503 nan 8.310 nan 0.000 0.472 269 A N 1.622 124.411 122.820 -0.052 0.000 1.898 269 A HA -0.001 4.327 4.320 0.014 0.000 0.214 269 A C 2.007 179.503 177.584 -0.147 0.000 1.183 269 A CA 0.986 52.973 52.037 -0.082 0.000 0.622 269 A CB -0.165 18.788 19.000 -0.078 0.000 0.824 269 A HN 0.208 nan 8.150 nan 0.000 0.444 270 K N -1.247 119.015 120.400 -0.229 0.000 2.243 270 K HA 0.060 4.389 4.320 0.014 0.000 0.201 270 K C -0.573 175.564 176.600 -0.771 0.000 1.051 270 K CA 0.673 56.648 56.287 -0.520 0.000 0.970 270 K CB -0.123 31.961 32.500 -0.693 0.000 0.755 270 K HN 0.614 nan 8.250 nan 0.000 0.465 271 Y N 1.122 121.410 120.300 -0.019 0.000 2.562 271 Y HA 0.221 4.780 4.550 0.015 0.000 0.363 271 Y C -1.778 174.078 175.900 -0.074 0.000 0.991 271 Y CA -2.283 55.797 58.100 -0.033 0.000 1.121 271 Y CB 1.027 39.568 38.460 0.136 0.000 1.159 271 Y HN -0.041 nan 8.280 nan 0.000 0.651 272 P HA -0.200 nan 4.420 nan 0.000 0.225 272 P C 0.901 178.158 177.300 -0.071 0.000 1.148 272 P CA 1.371 64.449 63.100 -0.036 0.000 0.779 272 P CB 0.453 32.119 31.700 -0.057 0.000 0.780 273 E N -0.680 119.412 120.200 -0.180 0.000 2.347 273 E HA -0.141 4.217 4.350 0.014 0.000 0.196 273 E C -0.095 176.337 176.600 -0.279 0.000 1.008 273 E CA 0.606 56.838 56.400 -0.280 0.000 0.852 273 E CB -0.661 28.782 29.700 -0.429 0.000 0.783 273 E HN 0.288 nan 8.360 nan 0.000 0.505 274 Y N 1.136 121.460 120.300 0.040 0.000 2.387 274 Y HA 0.376 4.935 4.550 0.016 0.000 0.330 274 Y C 0.262 176.163 175.900 0.003 0.000 1.133 274 Y CA -1.352 56.756 58.100 0.014 0.000 1.152 274 Y CB 1.120 39.581 38.460 0.001 0.000 1.215 274 Y HN -0.186 nan 8.280 nan 0.000 0.466 275 Q N 2.613 122.516 119.800 0.173 0.000 2.344 275 Q HA 0.418 4.766 4.340 0.014 0.000 0.253 275 Q C -1.038 175.000 176.000 0.063 0.000 1.050 275 Q CA 0.355 56.208 55.803 0.083 0.000 0.912 275 Q CB 0.036 28.806 28.738 0.054 0.000 1.258 275 Q HN 0.493 nan 8.270 nan 0.000 0.443 276 I N 2.835 123.435 120.570 0.049 0.000 2.433 276 I HA 0.270 4.448 4.170 0.014 0.000 0.292 276 I C -0.282 175.835 176.117 -0.001 0.000 1.001 276 I CA -1.021 60.289 61.300 0.017 0.000 1.119 276 I CB 1.462 39.476 38.000 0.022 0.000 1.289 276 I HN 0.338 nan 8.210 nan 0.000 0.438 277 L N 5.364 126.579 121.223 -0.013 0.000 2.540 277 L HA 0.050 4.399 4.340 0.014 0.000 0.276 277 L C 0.969 177.829 176.870 -0.016 0.000 1.212 277 L CA 0.173 55.005 54.840 -0.014 0.000 0.893 277 L CB 0.198 42.247 42.059 -0.017 0.000 1.138 277 L HN 0.703 nan 8.230 nan 0.000 0.491 278 T N -0.402 114.144 114.554 -0.013 0.000 2.816 278 T HA 0.197 4.555 4.350 0.014 0.000 0.282 278 T C 1.312 176.002 174.700 -0.015 0.000 0.993 278 T CA -0.966 61.126 62.100 -0.015 0.000 0.994 278 T CB 1.434 70.295 68.868 -0.012 0.000 1.025 278 T HN 0.241 nan 8.240 nan 0.000 0.529 279 V N 0.976 120.881 119.914 -0.016 0.000 2.332 279 V HA -0.159 3.969 4.120 0.014 0.000 0.248 279 V C 2.579 178.666 176.094 -0.011 0.000 1.055 279 V CA 2.483 64.775 62.300 -0.014 0.000 1.038 279 V CB -1.030 30.784 31.823 -0.015 0.000 0.651 279 V HN 1.065 nan 8.190 nan 0.000 0.450 280 D N -0.139 120.254 120.400 -0.011 0.000 2.117 280 D HA -0.182 4.467 4.640 0.014 0.000 0.197 280 D C 2.162 178.457 176.300 -0.009 0.000 0.987 280 D CA 1.365 55.359 54.000 -0.009 0.000 0.829 280 D CB -0.084 40.711 40.800 -0.009 0.000 0.961 280 D HN 0.554 nan 8.370 nan 0.000 0.460 281 E N -0.676 119.519 120.200 -0.009 0.000 2.268 281 E HA -0.054 4.305 4.350 0.014 0.000 0.195 281 E C 1.660 178.254 176.600 -0.010 0.000 0.995 281 E CA 0.317 56.711 56.400 -0.009 0.000 0.836 281 E CB 0.102 29.796 29.700 -0.009 0.000 0.763 281 E HN 0.393 nan 8.360 nan 0.000 0.491 282 L N 0.744 121.961 121.223 -0.010 0.000 2.592 282 L HA 0.078 4.426 4.340 0.014 0.000 0.227 282 L C 0.464 177.329 176.870 -0.009 0.000 1.127 282 L CA -0.062 54.772 54.840 -0.009 0.000 0.884 282 L CB 0.073 42.127 42.059 -0.008 0.000 1.065 282 L HN -0.124 nan 8.230 nan 0.000 0.457 283 K N 1.426 121.821 120.400 -0.009 0.000 2.484 283 K HA -0.053 4.276 4.320 0.014 0.000 0.280 283 K C 0.401 176.995 176.600 -0.009 0.000 1.013 283 K CA 0.370 56.652 56.287 -0.009 0.000 1.029 283 K CB 0.185 32.680 32.500 -0.008 0.000 0.902 283 K HN 0.135 nan 8.250 nan 0.000 0.481 284 E N 0.170 120.365 120.200 -0.010 0.000 3.170 284 E HA -0.274 4.085 4.350 0.014 0.000 0.284 284 E C -0.132 176.460 176.600 -0.014 0.000 0.967 284 E CA 0.271 56.665 56.400 -0.011 0.000 0.919 284 E CB -1.208 28.486 29.700 -0.010 0.000 1.469 284 E HN 0.448 nan 8.360 nan 0.000 0.444 285 I N 1.765 122.327 120.570 -0.014 0.000 2.683 285 I HA -0.066 4.113 4.170 0.014 0.000 0.286 285 I C 0.331 176.434 176.117 -0.023 0.000 1.175 285 I CA 0.472 61.762 61.300 -0.017 0.000 1.429 285 I CB 0.393 38.384 38.000 -0.015 0.000 1.371 285 I HN -0.149 nan 8.210 nan 0.000 0.569 286 K N 6.065 126.449 120.400 -0.027 0.000 2.143 286 K HA 0.789 5.118 4.320 0.014 0.000 0.272 286 K C 0.066 176.640 176.600 -0.044 0.000 1.001 286 K CA -0.349 55.919 56.287 -0.032 0.000 0.915 286 K CB 1.203 33.685 32.500 -0.029 0.000 1.047 286 K HN 0.905 nan 8.250 nan 0.000 0.458 287 G N -0.322 108.448 108.800 -0.051 0.000 2.320 287 G HA2 0.427 4.395 3.960 0.014 0.000 0.296 287 G HA3 0.427 4.395 3.960 0.014 0.000 0.296 287 G C -1.793 173.059 174.900 -0.079 0.000 1.306 287 G CA -0.490 44.566 45.100 -0.072 0.000 0.836 287 G HN 0.519 nan 8.290 nan 0.000 0.517 288 A N 0.567 123.323 122.820 -0.106 0.000 2.269 288 A HA 0.693 5.021 4.320 0.014 0.000 0.302 288 A C 0.298 177.784 177.584 -0.164 0.000 1.266 288 A CA -0.452 51.520 52.037 -0.109 0.000 0.894 288 A CB 0.268 19.217 19.000 -0.084 0.000 1.147 288 A HN 0.426 nan 8.150 nan 0.000 0.537 289 R N 3.625 124.049 120.500 -0.126 0.000 2.287 289 R HA 0.260 4.608 4.340 0.014 0.000 0.327 289 R C -0.582 175.637 176.300 -0.135 0.000 1.109 289 R CA -0.116 55.908 56.100 -0.127 0.000 1.013 289 R CB 0.191 30.446 30.300 -0.074 0.000 1.126 289 R HN 0.711 nan 8.270 nan 0.000 0.503 290 L N 4.947 126.048 121.223 -0.202 0.000 2.467 290 L HA 0.214 4.562 4.340 0.014 0.000 0.270 290 L C -1.526 175.289 176.870 -0.091 0.000 1.205 290 L CA -1.559 53.148 54.840 -0.222 0.000 0.828 290 L CB 0.187 41.935 42.059 -0.519 0.000 1.101 290 L HN 0.187 nan 8.230 nan 0.000 0.479 291 P HA 0.036 nan 4.420 nan 0.000 0.277 291 P C -1.190 176.222 177.300 0.186 0.000 1.240 291 P CA -0.441 62.706 63.100 0.078 0.000 0.798 291 P CB 0.901 32.635 31.700 0.056 0.000 0.979 292 D N 1.815 122.283 120.400 0.113 0.000 2.317 292 D HA 0.136 4.784 4.640 0.014 0.000 0.252 292 D C -0.277 176.065 176.300 0.071 0.000 1.174 292 D CA -0.101 53.968 54.000 0.113 0.000 0.866 292 D CB -0.073 40.769 40.800 0.071 0.000 1.127 292 D HN 0.201 nan 8.370 nan 0.000 0.467 293 L N 4.525 125.776 121.223 0.046 0.000 2.328 293 L HA 0.249 4.598 4.340 0.014 0.000 0.280 293 L C 0.895 177.747 176.870 -0.030 0.000 1.111 293 L CA -0.571 54.249 54.840 -0.033 0.000 0.909 293 L CB -0.236 41.748 42.059 -0.125 0.000 1.277 293 L HN 0.413 nan 8.230 nan 0.000 0.433 294 N N 1.503 120.192 118.700 -0.018 0.000 2.315 294 N HA -0.077 4.672 4.740 0.014 0.000 0.270 294 N C 0.368 175.874 175.510 -0.007 0.000 1.329 294 N CA 0.042 53.086 53.050 -0.010 0.000 0.860 294 N CB 0.584 39.068 38.487 -0.006 0.000 1.095 294 N HN 0.476 nan 8.380 nan 0.000 0.487 295 T N 3.318 117.874 114.554 0.003 0.000 3.223 295 T HA 0.035 4.394 4.350 0.014 0.000 0.259 295 T C 1.469 176.230 174.700 0.101 0.000 1.015 295 T CA -0.310 61.822 62.100 0.053 0.000 0.908 295 T CB 0.068 68.951 68.868 0.024 0.000 1.054 295 T HN 0.551 nan 8.240 nan 0.000 0.567 296 K N 2.034 122.473 120.400 0.065 0.000 2.097 296 K HA -0.105 4.223 4.320 0.014 0.000 0.206 296 K C 2.207 178.867 176.600 0.101 0.000 1.049 296 K CA 1.241 57.573 56.287 0.074 0.000 0.933 296 K CB 0.018 32.544 32.500 0.044 0.000 0.717 296 K HN 0.184 nan 8.250 nan 0.000 0.442 297 K N 0.500 120.957 120.400 0.095 0.000 2.032 297 K HA -0.184 4.145 4.320 0.014 0.000 0.209 297 K C 2.152 178.912 176.600 0.267 0.000 1.048 297 K CA 1.401 57.762 56.287 0.124 0.000 0.927 297 K CB -0.160 32.350 32.500 0.016 0.000 0.712 297 K HN 0.150 nan 8.250 nan 0.000 0.441 298 L N 0.858 122.270 121.223 0.315 0.000 2.093 298 L HA -0.112 4.236 4.340 0.014 0.000 0.208 298 L C 1.964 178.947 176.870 0.190 0.000 1.085 298 L CA 1.347 56.352 54.840 0.276 0.000 0.755 298 L CB -0.278 41.904 42.059 0.205 0.000 0.904 298 L HN -0.006 nan 8.230 nan 0.000 0.435 299 V N -0.355 119.683 119.914 0.207 0.000 2.427 299 V HA -0.228 3.900 4.120 0.014 0.000 0.248 299 V C 2.138 178.292 176.094 0.099 0.000 1.051 299 V CA 1.738 64.127 62.300 0.149 0.000 1.048 299 V CB -0.756 31.160 31.823 0.154 0.000 0.666 299 V HN 0.408 nan 8.190 nan 0.000 0.456 300 D N 0.631 121.100 120.400 0.116 0.000 2.218 300 D HA -0.081 4.567 4.640 0.014 0.000 0.204 300 D C 2.027 178.399 176.300 0.119 0.000 0.976 300 D CA 1.425 55.486 54.000 0.101 0.000 0.853 300 D CB -0.138 40.720 40.800 0.097 0.000 0.939 300 D HN 0.465 nan 8.370 nan 0.000 0.481 301 A N -0.608 122.305 122.820 0.156 0.000 2.235 301 A HA 0.382 4.711 4.320 0.014 0.000 0.208 301 A C 1.823 179.526 177.584 0.199 0.000 1.172 301 A CA 1.264 53.413 52.037 0.186 0.000 0.786 301 A CB -0.045 19.085 19.000 0.218 0.000 0.804 301 A HN 0.269 nan 8.150 nan 0.000 0.479 302 G N -2.043 106.818 108.800 0.103 0.000 2.201 302 G HA2 -0.227 3.742 3.960 0.014 0.000 0.212 302 G HA3 -0.227 3.742 3.960 0.014 0.000 0.212 302 G C 0.074 174.832 174.900 -0.238 0.000 0.994 302 G CA 0.019 45.159 45.100 0.066 0.000 0.644 302 G HN 0.690 nan 8.290 nan 0.000 0.508 303 F N 2.632 122.170 119.950 -0.687 0.000 2.471 303 F HA 0.559 5.095 4.527 0.014 0.000 0.353 303 F C -0.196 175.290 175.800 -0.523 0.000 1.113 303 F CA -0.575 56.797 58.000 -1.047 0.000 1.262 303 F CB 0.826 39.227 39.000 -0.998 0.000 1.146 303 F HN 0.075 nan 8.300 nan 0.000 0.578 304 D N 5.540 125.100 120.400 -1.400 0.000 2.502 304 D HA 0.263 4.911 4.640 0.014 0.000 0.249 304 D C -1.048 174.506 176.300 -1.242 0.000 1.092 304 D CA -0.081 53.372 54.000 -0.912 0.000 0.839 304 D CB 0.870 41.377 40.800 -0.489 0.000 1.264 304 D HN 0.197 nan 8.370 nan 0.000 0.511 305 F N 1.583 121.149 119.950 -0.640 0.000 2.484 305 F HA 0.187 4.722 4.527 0.014 0.000 0.360 305 F C 1.919 177.550 175.800 -0.282 0.000 1.101 305 F CA -0.019 57.763 58.000 -0.365 0.000 1.251 305 F CB 1.234 40.166 39.000 -0.112 0.000 1.132 305 F HN 0.320 nan 8.300 nan 0.000 0.570 306 K N 2.385 122.700 120.400 -0.142 0.000 2.276 306 K HA 0.070 4.398 4.320 0.014 0.000 0.198 306 K C -0.523 175.815 176.600 -0.437 0.000 1.052 306 K CA 0.531 56.591 56.287 -0.377 0.000 0.984 306 K CB 0.234 32.349 32.500 -0.641 0.000 0.836 306 K HN 0.522 nan 8.250 nan 0.000 0.490 307 Y N 0.944 121.308 120.300 0.105 0.000 2.457 307 Y HA 0.209 4.768 4.550 0.015 0.000 0.333 307 Y C 0.626 176.723 175.900 0.328 0.000 1.119 307 Y CA -0.917 57.265 58.100 0.136 0.000 1.143 307 Y CB 1.583 40.023 38.460 -0.033 0.000 1.230 307 Y HN -0.041 nan 8.280 nan 0.000 0.469 308 T N -2.014 112.772 114.554 0.386 0.000 2.897 308 T HA 0.403 4.761 4.350 0.014 0.000 0.278 308 T C 1.079 175.766 174.700 -0.021 0.000 0.981 308 T CA -0.651 61.578 62.100 0.214 0.000 0.973 308 T CB 0.789 69.719 68.868 0.103 0.000 1.092 308 T HN 0.635 nan 8.240 nan 0.000 0.543 309 I N 0.457 120.724 120.570 -0.505 0.000 2.286 309 I HA -0.161 4.018 4.170 0.014 0.000 0.248 309 I C 2.582 178.664 176.117 -0.057 0.000 1.115 309 I CA 1.496 62.409 61.300 -0.645 0.000 1.392 309 I CB -0.412 37.249 38.000 -0.565 0.000 1.065 309 I HN 0.735 nan 8.210 nan 0.000 0.418 310 E N 0.838 121.061 120.200 0.038 0.000 2.077 310 E HA -0.215 4.143 4.350 0.014 0.000 0.193 310 E C 1.778 178.496 176.600 0.196 0.000 0.989 310 E CA 1.285 57.775 56.400 0.151 0.000 0.800 310 E CB -0.166 29.586 29.700 0.087 0.000 0.746 310 E HN 0.416 nan 8.360 nan 0.000 0.452 311 D N 0.137 120.654 120.400 0.196 0.000 2.117 311 D HA -0.182 4.466 4.640 0.014 0.000 0.197 311 D C 1.901 178.352 176.300 0.251 0.000 0.987 311 D CA 0.952 55.114 54.000 0.270 0.000 0.829 311 D CB -0.278 40.764 40.800 0.403 0.000 0.961 311 D HN 0.187 nan 8.370 nan 0.000 0.460 312 M N -0.409 119.316 119.600 0.209 0.000 2.065 312 M HA -0.217 4.271 4.480 0.014 0.000 0.259 312 M C 1.903 178.083 176.300 -0.199 0.000 1.069 312 M CA 1.532 56.791 55.300 -0.070 0.000 1.110 312 M CB -0.133 32.385 32.600 -0.135 0.000 1.328 312 M HN -0.121 nan 8.290 nan 0.000 0.405 313 F N 0.705 120.639 119.950 -0.027 0.000 2.186 313 F HA -0.188 4.347 4.527 0.013 0.000 0.299 313 F C 2.146 177.943 175.800 -0.004 0.000 1.090 313 F CA 1.951 59.922 58.000 -0.048 0.000 1.307 313 F CB -0.810 38.178 39.000 -0.020 0.000 1.019 313 F HN 0.310 nan 8.300 nan 0.000 0.489 314 D N -0.141 120.429 120.400 0.284 0.000 2.117 314 D HA -0.167 4.481 4.640 0.014 0.000 0.198 314 D C 1.780 178.162 176.300 0.137 0.000 0.982 314 D CA 1.434 55.596 54.000 0.270 0.000 0.828 314 D CB -0.113 40.858 40.800 0.287 0.000 0.967 314 D HN 0.038 nan 8.370 nan 0.000 0.464 315 D N -0.269 120.182 120.400 0.085 0.000 2.117 315 D HA -0.118 4.530 4.640 0.014 0.000 0.197 315 D C 1.959 178.237 176.300 -0.038 0.000 0.987 315 D CA 1.311 55.324 54.000 0.021 0.000 0.829 315 D CB -0.425 40.366 40.800 -0.016 0.000 0.961 315 D HN 0.298 nan 8.370 nan 0.000 0.460 316 A N 0.646 123.426 122.820 -0.067 0.000 1.873 316 A HA -0.115 4.214 4.320 0.014 0.000 0.215 316 A C 2.400 179.983 177.584 -0.002 0.000 1.186 316 A CA 0.839 52.852 52.037 -0.039 0.000 0.616 316 A CB -0.679 18.265 19.000 -0.093 0.000 0.823 316 A HN 0.175 nan 8.150 nan 0.000 0.442 317 I N -0.465 120.090 120.570 -0.025 0.000 2.179 317 I HA -0.263 3.916 4.170 0.014 0.000 0.242 317 I C 2.668 178.785 176.117 0.001 0.000 1.088 317 I CA 1.160 62.421 61.300 -0.065 0.000 1.357 317 I CB -0.300 37.560 38.000 -0.234 0.000 1.051 317 I HN 0.311 nan 8.210 nan 0.000 0.409 318 Q N -0.284 119.536 119.800 0.033 0.000 2.124 318 Q HA -0.226 4.122 4.340 0.014 0.000 0.202 318 Q C 2.428 178.429 176.000 0.001 0.000 0.977 318 Q CA 1.572 57.403 55.803 0.046 0.000 0.850 318 Q CB -1.184 27.595 28.738 0.067 0.000 0.901 318 Q HN 0.570 nan 8.270 nan 0.000 0.429 319 C N -0.078 119.193 119.300 -0.048 0.000 2.446 319 C HA -0.135 4.334 4.460 0.014 0.000 0.277 319 C C 2.993 177.922 174.990 -0.102 0.000 1.275 319 C CA 0.628 59.543 59.018 -0.171 0.000 1.727 319 C CB -1.038 26.473 27.740 -0.381 0.000 2.010 319 C HN 0.608 nan 8.230 nan 0.000 0.486 320 C N 0.559 119.892 119.300 0.054 0.000 2.425 320 C HA -0.087 4.381 4.460 0.014 0.000 0.277 320 C C 2.661 177.720 174.990 0.115 0.000 1.280 320 C CA 1.308 60.457 59.018 0.219 0.000 1.744 320 C CB -1.252 26.599 27.740 0.185 0.000 1.989 320 C HN 0.659 nan 8.230 nan 0.000 0.491 321 K N 0.681 121.115 120.400 0.056 0.000 2.057 321 K HA -0.158 4.170 4.320 0.014 0.000 0.207 321 K C 1.900 178.501 176.600 0.002 0.000 1.049 321 K CA 1.466 57.778 56.287 0.042 0.000 0.931 321 K CB -0.221 32.318 32.500 0.065 0.000 0.714 321 K HN 0.581 nan 8.250 nan 0.000 0.440 322 E N 0.742 120.935 120.200 -0.012 0.000 2.110 322 E HA -0.169 4.190 4.350 0.014 0.000 0.193 322 E C 1.417 177.977 176.600 -0.067 0.000 0.988 322 E CA 1.157 57.536 56.400 -0.034 0.000 0.804 322 E CB 0.097 29.772 29.700 -0.041 0.000 0.745 322 E HN 0.211 nan 8.360 nan 0.000 0.458 323 K N -0.802 119.546 120.400 -0.087 0.000 2.404 323 K HA 0.105 4.434 4.320 0.014 0.000 0.194 323 K C 0.792 177.149 176.600 -0.404 0.000 1.023 323 K CA 0.461 56.642 56.287 -0.176 0.000 1.094 323 K CB 0.947 33.417 32.500 -0.050 0.000 0.841 323 K HN 0.232 nan 8.250 nan 0.000 0.523 324 G N 0.972 109.609 108.800 -0.271 0.000 2.141 324 G HA2 -0.273 3.696 3.960 0.014 0.000 0.242 324 G HA3 -0.273 3.696 3.960 0.014 0.000 0.242 324 G C 0.297 175.013 174.900 -0.307 0.000 0.982 324 G CA -0.012 44.920 45.100 -0.280 0.000 0.662 324 G HN 0.309 nan 8.290 nan 0.000 0.527 325 Y N -0.579 119.733 120.300 0.020 0.000 2.500 325 Y HA 0.622 5.180 4.550 0.014 0.000 0.270 325 Y C 1.714 177.600 175.900 -0.024 0.000 1.134 325 Y CA 0.329 58.432 58.100 0.004 0.000 1.293 325 Y CB 0.339 38.816 38.460 0.029 0.000 1.063 325 Y HN 0.355 nan 8.280 nan 0.000 0.534 326 L N 0.000 121.275 121.223 0.087 0.000 2.949 326 L HA 0.000 4.348 4.340 0.014 0.000 0.249 326 L CA 0.000 54.860 54.840 0.034 0.000 0.813 326 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502