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 3g7s_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELKYKIGFPS LYYPKISLAD RIDAAAEKFG EKTAIISAEP KFPSEFPESX DATA SEQUENCE NFLEICEVTK KLASGISRKG VRKGEHVGVC IPNSIDYVXT IYALWRVAAT DATA SEQUENCE PVPINPXYKS FELEHILNDS EATTLVVHSX LYENFKPVLE KTGVERVFVV DATA SEQUENCE GGEVNSLSEV XDSGSEDFEN VKVNPEEDVA LIPYTGXXXG XPKGVXLTHF DATA SEQUENCE NLAANALQLA VATGLSHXDT IVGCXPXFHS AEFGLVNLXV TVGNEYVVXG DATA SEQUENCE XFNQEXLAEN IEKYKGTFSW AVPPALNVLV NTLESSNKTY DWSYLKVFAT DATA SEQUENCE GAWPVAPALV EKLLKLAAEK CNNPRLRHNQ IWGXTEACPX VTTNPPLRLD DATA SEQUENCE KSTTQGVPXS DIELKVISLE DGRELGVGES GEIVIRGPNI FKGYWKREKE DATA SEQUENCE NQECWWYDEK GRKFFRTGDV GFIDEEGFLH FQDRVKXXXX XXXXXXXPFE DATA SEQUENCE LEALLXKHEA VXDVAVIGKP XXXXXXVPKA FIVLKPEYRG KVDEEDIIEW DATA SEQUENCE VRERISXXXX XREVEFVEEL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.632 176.600 0.053 0.000 1.382 2 E CA 0.000 56.422 56.400 0.036 0.000 0.976 2 E CB 0.000 29.716 29.700 0.027 0.000 0.812 3 L N 1.473 122.732 121.223 0.059 0.000 2.349 3 L HA 0.346 4.692 4.340 0.011 0.000 0.275 3 L C 1.142 178.064 176.870 0.088 0.000 1.115 3 L CA -0.153 54.738 54.840 0.085 0.000 0.820 3 L CB 0.853 42.959 42.059 0.078 0.000 1.135 3 L HN 0.250 nan 8.230 nan 0.000 0.445 4 K N 2.342 122.817 120.400 0.124 0.000 2.355 4 K HA 0.137 4.464 4.320 0.011 0.000 0.198 4 K C -0.858 175.864 176.600 0.203 0.000 1.039 4 K CA 0.081 56.444 56.287 0.127 0.000 1.075 4 K CB 0.691 33.257 32.500 0.110 0.000 0.870 4 K HN 0.391 nan 8.250 nan 0.000 0.540 5 Y N 0.865 121.206 120.300 0.068 0.000 2.479 5 Y HA 0.277 4.833 4.550 0.010 0.000 0.338 5 Y C -1.765 174.184 175.900 0.081 0.000 1.055 5 Y CA -1.118 57.029 58.100 0.079 0.000 1.023 5 Y CB 1.535 40.060 38.460 0.109 0.000 1.287 5 Y HN -0.323 nan 8.280 nan 0.000 0.447 6 K N 7.448 127.633 120.400 -0.359 0.000 2.502 6 K HA 0.630 4.957 4.320 0.011 0.000 0.254 6 K C -1.709 174.689 176.600 -0.336 0.000 0.947 6 K CA -0.658 55.494 56.287 -0.225 0.000 0.834 6 K CB 2.449 34.860 32.500 -0.149 0.000 1.112 6 K HN 0.696 nan 8.250 nan 0.000 0.427 7 I N 0.773 121.234 120.570 -0.182 0.000 2.827 7 I HA 0.656 4.832 4.170 0.011 0.000 0.298 7 I C -1.038 174.926 176.117 -0.255 0.000 1.235 7 I CA -0.312 60.870 61.300 -0.197 0.000 1.021 7 I CB 2.196 40.169 38.000 -0.046 0.000 1.259 7 I HN 0.739 nan 8.210 nan 0.000 0.427 8 G N 4.150 112.756 108.800 -0.324 0.000 2.619 8 G HA2 0.563 4.529 3.960 0.011 0.000 0.305 8 G HA3 0.563 4.529 3.960 0.011 0.000 0.305 8 G C -2.145 172.445 174.900 -0.517 0.000 1.330 8 G CA -0.531 44.338 45.100 -0.385 0.000 0.789 8 G HN 0.317 nan 8.290 nan 0.000 0.487 9 F N 1.663 121.605 119.950 -0.013 0.000 2.469 9 F HA 0.553 5.086 4.527 0.010 0.000 0.332 9 F C -1.540 174.264 175.800 0.006 0.000 1.103 9 F CA -1.946 56.052 58.000 -0.002 0.000 0.979 9 F CB 1.950 40.949 39.000 -0.002 0.000 1.137 9 F HN 0.157 nan 8.300 nan 0.000 0.463 10 P HA 0.026 nan 4.420 nan 0.000 0.268 10 P C -0.313 177.043 177.300 0.092 0.000 1.205 10 P CA -0.148 63.013 63.100 0.102 0.000 0.771 10 P CB 1.213 32.958 31.700 0.075 0.000 0.858 11 S N 2.199 117.940 115.700 0.068 0.000 2.549 11 S HA 0.247 4.723 4.470 0.011 0.000 0.286 11 S C 0.126 174.719 174.600 -0.011 0.000 1.314 11 S CA -0.384 57.850 58.200 0.057 0.000 1.062 11 S CB -0.482 62.752 63.200 0.057 0.000 0.865 11 S HN 0.310 nan 8.310 nan 0.000 0.498 12 L N 3.172 124.323 121.223 -0.120 0.000 2.260 12 L HA 0.576 4.923 4.340 0.011 0.000 0.265 12 L C -0.951 175.636 176.870 -0.471 0.000 1.015 12 L CA -1.189 53.464 54.840 -0.311 0.000 0.826 12 L CB 1.005 42.778 42.059 -0.476 0.000 1.373 12 L HN 0.675 nan 8.230 nan 0.000 0.450 13 Y N 0.093 120.078 120.300 -0.524 0.000 2.331 13 Y HA 0.458 5.015 4.550 0.011 0.000 0.338 13 Y C -1.237 174.359 175.900 -0.507 0.000 0.992 13 Y CA -0.447 57.427 58.100 -0.377 0.000 1.121 13 Y CB 0.930 39.288 38.460 -0.169 0.000 1.184 13 Y HN 0.204 nan 8.280 nan 0.000 0.469 14 Y N 7.054 127.228 120.300 -0.211 0.000 2.328 14 Y HA 0.404 4.961 4.550 0.011 0.000 0.337 14 Y C -2.119 173.805 175.900 0.039 0.000 0.966 14 Y CA -2.796 55.254 58.100 -0.085 0.000 1.136 14 Y CB 0.724 39.055 38.460 -0.215 0.000 1.170 14 Y HN 0.497 nan 8.280 nan 0.000 0.470 15 P HA 0.147 nan 4.420 nan 0.000 0.277 15 P C -0.891 176.571 177.300 0.270 0.000 1.240 15 P CA -0.672 62.595 63.100 0.279 0.000 0.798 15 P CB 1.226 33.043 31.700 0.195 0.000 0.979 16 K N 3.515 124.041 120.400 0.211 0.000 2.206 16 K HA 0.367 4.694 4.320 0.011 0.000 0.268 16 K C 0.424 177.080 176.600 0.094 0.000 1.111 16 K CA -0.188 56.197 56.287 0.164 0.000 0.955 16 K CB -0.466 32.066 32.500 0.054 0.000 1.406 16 K HN 0.565 nan 8.250 nan 0.000 0.427 17 I N -2.612 118.014 120.570 0.093 0.000 3.174 17 I HA 0.448 4.625 4.170 0.011 0.000 0.313 17 I C -0.074 176.028 176.117 -0.024 0.000 1.155 17 I CA -1.058 60.255 61.300 0.020 0.000 0.977 17 I CB 2.115 40.126 38.000 0.019 0.000 1.248 17 I HN 0.124 nan 8.210 nan 0.000 0.453 18 S N 1.743 117.390 115.700 -0.089 0.000 2.584 18 S HA 0.408 4.885 4.470 0.011 0.000 0.273 18 S C 0.881 175.466 174.600 -0.026 0.000 1.311 18 S CA -0.598 57.489 58.200 -0.188 0.000 1.034 18 S CB 0.778 63.859 63.200 -0.197 0.000 0.939 18 S HN 0.684 nan 8.310 nan 0.000 0.513 19 L N 3.757 125.042 121.223 0.103 0.000 2.265 19 L HA -0.073 4.273 4.340 0.011 0.000 0.215 19 L C 2.720 179.568 176.870 -0.037 0.000 1.117 19 L CA 1.335 56.104 54.840 -0.119 0.000 0.782 19 L CB -0.714 40.954 42.059 -0.652 0.000 0.914 19 L HN 0.870 nan 8.230 nan 0.000 0.441 20 A N -0.367 122.485 122.820 0.052 0.000 2.014 20 A HA -0.180 4.146 4.320 0.011 0.000 0.218 20 A C 1.870 179.464 177.584 0.017 0.000 1.163 20 A CA 1.422 53.499 52.037 0.068 0.000 0.652 20 A CB -0.326 18.762 19.000 0.146 0.000 0.808 20 A HN 0.344 nan 8.150 nan 0.000 0.449 21 D N -0.183 120.219 120.400 0.003 0.000 2.182 21 D HA -0.155 4.491 4.640 0.011 0.000 0.201 21 D C 1.984 178.277 176.300 -0.011 0.000 0.986 21 D CA 1.050 55.048 54.000 -0.003 0.000 0.847 21 D CB -0.279 40.514 40.800 -0.012 0.000 0.942 21 D HN 0.443 nan 8.370 nan 0.000 0.467 22 R N 0.024 120.509 120.500 -0.024 0.000 2.148 22 R HA 0.016 4.362 4.340 0.011 0.000 0.227 22 R C 2.458 178.758 176.300 -0.001 0.000 1.103 22 R CA 0.335 56.423 56.100 -0.020 0.000 0.983 22 R CB -0.042 30.241 30.300 -0.028 0.000 0.874 22 R HN 0.228 nan 8.270 nan 0.000 0.451 23 I N 0.819 121.370 120.570 -0.032 0.000 2.142 23 I HA -0.306 3.871 4.170 0.011 0.000 0.240 23 I C 1.574 177.733 176.117 0.070 0.000 1.078 23 I CA 1.312 62.618 61.300 0.009 0.000 1.343 23 I CB -0.371 37.606 38.000 -0.037 0.000 1.046 23 I HN 0.123 nan 8.210 nan 0.000 0.405 24 D N 1.405 121.831 120.400 0.042 0.000 2.092 24 D HA -0.181 4.466 4.640 0.011 0.000 0.193 24 D C 2.288 178.595 176.300 0.011 0.000 0.994 24 D CA 1.776 55.799 54.000 0.038 0.000 0.828 24 D CB -0.331 40.485 40.800 0.026 0.000 0.963 24 D HN 0.376 nan 8.370 nan 0.000 0.450 25 A N 1.315 124.126 122.820 -0.015 0.000 1.908 25 A HA -0.092 4.235 4.320 0.011 0.000 0.218 25 A C 2.356 179.870 177.584 -0.116 0.000 1.181 25 A CA 2.419 54.416 52.037 -0.067 0.000 0.627 25 A CB -0.717 18.243 19.000 -0.067 0.000 0.818 25 A HN 0.259 nan 8.150 nan 0.000 0.445 26 A N -0.304 122.500 122.820 -0.026 0.000 1.933 26 A HA 0.190 4.516 4.320 0.011 0.000 0.218 26 A C 2.471 180.044 177.584 -0.019 0.000 1.175 26 A CA 1.960 53.990 52.037 -0.011 0.000 0.628 26 A CB -0.895 18.255 19.000 0.250 0.000 0.814 26 A HN 1.037 nan 8.150 nan 0.000 0.444 27 A N -0.469 122.416 122.820 0.109 0.000 1.898 27 A HA -0.155 4.172 4.320 0.011 0.000 0.216 27 A C 2.025 179.620 177.584 0.018 0.000 1.181 27 A CA 1.731 53.858 52.037 0.149 0.000 0.620 27 A CB -0.453 18.631 19.000 0.141 0.000 0.819 27 A HN 0.648 nan 8.150 nan 0.000 0.442 28 E N -0.489 119.674 120.200 -0.061 0.000 2.107 28 E HA -0.170 4.186 4.350 0.011 0.000 0.191 28 E C 2.047 178.522 176.600 -0.208 0.000 0.982 28 E CA 1.314 57.652 56.400 -0.103 0.000 0.809 28 E CB -0.058 29.583 29.700 -0.098 0.000 0.756 28 E HN 0.619 nan 8.360 nan 0.000 0.459 29 K N -0.821 119.343 120.400 -0.394 0.000 2.137 29 K HA -0.040 4.286 4.320 0.011 0.000 0.202 29 K C 1.108 177.250 176.600 -0.762 0.000 1.052 29 K CA 0.853 56.733 56.287 -0.677 0.000 0.961 29 K CB 0.137 32.011 32.500 -1.044 0.000 0.741 29 K HN 0.073 nan 8.250 nan 0.000 0.452 30 F N 0.105 119.901 119.950 -0.256 0.000 2.720 30 F HA 0.331 4.864 4.527 0.010 0.000 0.301 30 F C 1.554 177.335 175.800 -0.030 0.000 1.103 30 F CA 0.135 57.978 58.000 -0.263 0.000 1.291 30 F CB -0.098 38.452 39.000 -0.750 0.000 1.086 30 F HN 0.224 nan 8.300 nan 0.000 0.592 31 G N 1.242 110.125 108.800 0.138 0.000 2.702 31 G HA2 -0.461 3.505 3.960 0.011 0.000 0.342 31 G HA3 -0.461 3.505 3.960 0.011 0.000 0.342 31 G C 1.099 176.160 174.900 0.268 0.000 1.258 31 G CA 1.198 46.404 45.100 0.176 0.000 0.990 31 G HN 0.307 nan 8.290 nan 0.000 0.548 32 E N 1.339 121.655 120.200 0.194 0.000 2.516 32 E HA 0.161 4.517 4.350 0.011 0.000 0.199 32 E C 1.325 178.049 176.600 0.206 0.000 1.069 32 E CA 0.547 57.052 56.400 0.175 0.000 0.876 32 E CB 0.099 29.867 29.700 0.114 0.000 0.843 32 E HN 0.509 nan 8.360 nan 0.000 0.530 33 K N 0.905 121.484 120.400 0.299 0.000 2.489 33 K HA 0.001 4.327 4.320 0.011 0.000 0.278 33 K C -0.509 176.256 176.600 0.274 0.000 1.000 33 K CA 0.231 56.698 56.287 0.301 0.000 1.012 33 K CB 0.498 33.218 32.500 0.367 0.000 0.903 33 K HN -0.114 nan 8.250 nan 0.000 0.485 34 T N 3.848 118.483 114.554 0.135 0.000 2.784 34 T HA 0.096 4.452 4.350 0.011 0.000 0.291 34 T C 0.924 175.580 174.700 -0.072 0.000 0.942 34 T CA 0.065 62.175 62.100 0.015 0.000 1.161 34 T CB 1.150 70.030 68.868 0.020 0.000 0.885 34 T HN 0.715 nan 8.240 nan 0.000 0.534 35 A N 4.372 126.970 122.820 -0.370 0.000 1.887 35 A HA 0.455 4.782 4.320 0.011 0.000 0.212 35 A C 0.781 178.204 177.584 -0.268 0.000 1.198 35 A CA 0.362 52.004 52.037 -0.659 0.000 0.628 35 A CB 0.176 18.299 19.000 -1.460 0.000 0.847 35 A HN 0.753 nan 8.150 nan 0.000 0.449 36 I N -0.442 120.006 120.570 -0.204 0.000 2.722 36 I HA 0.544 4.720 4.170 0.011 0.000 0.295 36 I C -2.062 174.004 176.117 -0.085 0.000 1.161 36 I CA -1.096 60.151 61.300 -0.089 0.000 1.032 36 I CB 2.091 40.042 38.000 -0.081 0.000 1.244 36 I HN 0.161 nan 8.210 nan 0.000 0.421 37 I N 5.233 125.743 120.570 -0.099 0.000 2.582 37 I HA 0.316 4.492 4.170 0.011 0.000 0.292 37 I C -0.442 175.582 176.117 -0.155 0.000 1.066 37 I CA -0.677 60.545 61.300 -0.132 0.000 1.053 37 I CB 2.149 40.017 38.000 -0.219 0.000 1.241 37 I HN 0.431 nan 8.210 nan 0.000 0.421 38 S N 4.371 120.022 115.700 -0.083 0.000 2.422 38 S HA 0.781 5.257 4.470 0.011 0.000 0.298 38 S C -0.282 174.276 174.600 -0.070 0.000 1.118 38 S CA -0.330 57.836 58.200 -0.058 0.000 1.083 38 S CB 0.561 63.769 63.200 0.012 0.000 0.971 38 S HN 0.690 nan 8.310 nan 0.000 0.478 39 A N 4.297 127.049 122.820 -0.114 0.000 2.344 39 A HA 0.784 5.111 4.320 0.011 0.000 0.307 39 A C -0.410 177.154 177.584 -0.034 0.000 1.151 39 A CA -0.793 51.220 52.037 -0.041 0.000 0.842 39 A CB 0.565 19.508 19.000 -0.096 0.000 1.350 39 A HN 0.733 nan 8.150 nan 0.000 0.459 40 E N 1.379 121.578 120.200 -0.001 0.000 2.366 40 E HA 0.334 4.691 4.350 0.011 0.000 0.266 40 E C -2.226 174.322 176.600 -0.086 0.000 1.051 40 E CA -1.395 54.974 56.400 -0.052 0.000 0.884 40 E CB 0.232 29.914 29.700 -0.030 0.000 1.006 40 E HN 0.421 nan 8.360 nan 0.000 0.417 41 P HA 0.192 nan 4.420 nan 0.000 0.284 41 P C -0.824 176.299 177.300 -0.294 0.000 1.253 41 P CA -0.396 62.581 63.100 -0.205 0.000 0.800 41 P CB 0.837 32.394 31.700 -0.239 0.000 0.961 42 K N 1.762 121.996 120.400 -0.277 0.000 2.316 42 K HA 0.568 4.894 4.320 0.011 0.000 0.251 42 K C -0.830 175.599 176.600 -0.285 0.000 0.934 42 K CA -0.833 55.294 56.287 -0.267 0.000 0.802 42 K CB 1.190 33.643 32.500 -0.078 0.000 1.171 42 K HN 0.076 nan 8.250 nan 0.000 0.426 43 F N 1.405 121.358 119.950 0.006 0.000 2.370 43 F HA 0.332 4.865 4.527 0.011 0.000 0.324 43 F C -1.738 174.114 175.800 0.088 0.000 1.116 43 F CA -2.262 55.735 58.000 -0.005 0.000 1.123 43 F CB 0.005 38.932 39.000 -0.121 0.000 1.238 43 F HN 0.406 nan 8.300 nan 0.000 0.536 44 P HA 0.073 nan 4.420 nan 0.000 0.264 44 P C -0.814 176.683 177.300 0.328 0.000 1.183 44 P CA 0.155 63.430 63.100 0.291 0.000 0.763 44 P CB 0.672 32.544 31.700 0.286 0.000 0.807 45 S N 1.223 117.040 115.700 0.195 0.000 2.570 45 S HA 0.286 4.762 4.470 0.011 0.000 0.286 45 S C 0.165 174.804 174.600 0.064 0.000 1.099 45 S CA -0.651 57.660 58.200 0.186 0.000 0.913 45 S CB 1.216 64.548 63.200 0.219 0.000 1.085 45 S HN 0.388 nan 8.310 nan 0.000 0.480 46 E N 1.365 121.557 120.200 -0.012 0.000 2.465 46 E HA 0.229 4.586 4.350 0.011 0.000 0.195 46 E C -1.037 175.190 176.600 -0.622 0.000 1.028 46 E CA 0.111 56.321 56.400 -0.318 0.000 0.899 46 E CB 0.319 29.742 29.700 -0.460 0.000 1.032 46 E HN 0.489 nan 8.360 nan 0.000 0.468 47 F N 0.701 120.652 119.950 0.002 0.000 2.611 47 F HA 0.390 4.924 4.527 0.010 0.000 0.324 47 F C -1.838 173.965 175.800 0.005 0.000 1.061 47 F CA -2.486 55.513 58.000 -0.002 0.000 0.954 47 F CB 0.749 39.744 39.000 -0.007 0.000 1.301 47 F HN -0.174 nan 8.300 nan 0.000 0.482 48 P HA 0.070 nan 4.420 nan 0.000 0.275 48 P C 0.220 177.581 177.300 0.102 0.000 1.270 48 P CA -0.148 63.017 63.100 0.110 0.000 0.791 48 P CB 0.770 32.521 31.700 0.085 0.000 1.089 49 E N -0.262 119.979 120.200 0.069 0.000 2.204 49 E HA -0.083 4.274 4.350 0.011 0.000 0.195 49 E C 0.365 176.987 176.600 0.036 0.000 0.990 49 E CA 0.755 57.188 56.400 0.055 0.000 0.821 49 E CB 0.091 29.823 29.700 0.054 0.000 0.750 49 E HN 0.536 nan 8.360 nan 0.000 0.477 53 F N -0.021 119.988 119.950 0.098 0.000 2.216 53 F HA 0.156 4.689 4.527 0.010 0.000 0.300 53 F C 1.917 177.773 175.800 0.094 0.000 1.085 53 F CA 0.824 58.894 58.000 0.116 0.000 1.326 53 F CB -0.269 38.837 39.000 0.177 0.000 1.027 53 F HN 0.338 nan 8.300 nan 0.000 0.497 54 L N -0.383 120.977 121.223 0.229 0.000 2.093 54 L HA -0.170 4.176 4.340 0.011 0.000 0.208 54 L C 2.281 179.215 176.870 0.108 0.000 1.085 54 L CA 1.355 56.285 54.840 0.150 0.000 0.755 54 L CB -0.649 41.482 42.059 0.120 0.000 0.904 54 L HN 0.147 nan 8.230 nan 0.000 0.435 55 E N 0.376 120.626 120.200 0.082 0.000 2.072 55 E HA -0.192 4.165 4.350 0.011 0.000 0.191 55 E C 2.317 178.953 176.600 0.060 0.000 0.985 55 E CA 1.104 57.543 56.400 0.065 0.000 0.801 55 E CB -0.058 29.670 29.700 0.047 0.000 0.750 55 E HN 0.454 nan 8.360 nan 0.000 0.452 56 I N 0.788 121.381 120.570 0.039 0.000 2.226 56 I HA -0.334 3.842 4.170 0.011 0.000 0.245 56 I C 2.764 178.940 176.117 0.099 0.000 1.100 56 I CA 0.600 61.926 61.300 0.044 0.000 1.374 56 I CB -0.325 37.704 38.000 0.048 0.000 1.057 56 I HN 0.322 nan 8.210 nan 0.000 0.413 57 C N 1.351 120.722 119.300 0.120 0.000 2.413 57 C HA -0.183 4.284 4.460 0.011 0.000 0.278 57 C C 2.883 177.932 174.990 0.098 0.000 1.224 57 C CA 1.411 60.500 59.018 0.117 0.000 1.732 57 C CB -0.920 26.893 27.740 0.122 0.000 2.050 57 C HN 0.462 nan 8.230 nan 0.000 0.463 58 E N 0.348 120.601 120.200 0.090 0.000 2.047 58 E HA -0.111 4.246 4.350 0.011 0.000 0.191 58 E C 2.350 178.995 176.600 0.076 0.000 0.987 58 E CA 1.232 57.680 56.400 0.081 0.000 0.799 58 E CB -1.028 28.716 29.700 0.073 0.000 0.752 58 E HN 0.563 nan 8.360 nan 0.000 0.449 59 V N 2.046 122.012 119.914 0.086 0.000 2.332 59 V HA -0.279 3.848 4.120 0.011 0.000 0.248 59 V C 2.690 178.826 176.094 0.071 0.000 1.055 59 V CA 2.443 64.807 62.300 0.106 0.000 1.038 59 V CB -1.237 30.688 31.823 0.171 0.000 0.651 59 V HN 0.470 nan 8.190 nan 0.000 0.450 60 T N -2.279 112.308 114.554 0.055 0.000 2.867 60 T HA -0.199 4.158 4.350 0.011 0.000 0.268 60 T C 1.817 176.498 174.700 -0.030 0.000 1.057 60 T CA 1.323 63.436 62.100 0.023 0.000 1.136 60 T CB -0.272 68.646 68.868 0.083 0.000 0.874 60 T HN 0.431 nan 8.240 nan 0.000 0.466 61 K N 0.933 121.345 120.400 0.021 0.000 2.057 61 K HA 0.028 4.354 4.320 0.011 0.000 0.206 61 K C 2.590 179.161 176.600 -0.048 0.000 1.050 61 K CA 1.151 57.459 56.287 0.034 0.000 0.935 61 K CB -0.105 32.481 32.500 0.143 0.000 0.715 61 K HN 0.295 nan 8.250 nan 0.000 0.439 62 K N 0.593 120.987 120.400 -0.010 0.000 2.057 62 K HA -0.127 4.199 4.320 0.011 0.000 0.206 62 K C 2.071 178.614 176.600 -0.095 0.000 1.050 62 K CA 0.828 57.102 56.287 -0.023 0.000 0.935 62 K CB -0.080 32.424 32.500 0.007 0.000 0.715 62 K HN -0.008 nan 8.250 nan 0.000 0.439 63 L N 0.831 121.991 121.223 -0.106 0.000 2.093 63 L HA -0.089 4.257 4.340 0.011 0.000 0.208 63 L C 2.056 178.769 176.870 -0.263 0.000 1.085 63 L CA 1.805 56.553 54.840 -0.153 0.000 0.755 63 L CB -0.656 41.344 42.059 -0.098 0.000 0.904 63 L HN 0.115 nan 8.230 nan 0.000 0.435 64 A N -1.502 121.097 122.820 -0.368 0.000 1.877 64 A HA -0.238 4.088 4.320 0.011 0.000 0.216 64 A C 2.528 179.706 177.584 -0.676 0.000 1.186 64 A CA 2.011 53.672 52.037 -0.627 0.000 0.620 64 A CB -1.257 17.122 19.000 -1.036 0.000 0.822 64 A HN 0.519 nan 8.150 nan 0.000 0.443 65 S N -0.714 114.637 115.700 -0.582 0.000 2.359 65 S HA -0.068 4.408 4.470 0.011 0.000 0.224 65 S C 2.032 176.591 174.600 -0.070 0.000 1.035 65 S CA 1.904 60.038 58.200 -0.111 0.000 1.018 65 S CB -0.716 62.554 63.200 0.118 0.000 0.876 65 S HN 0.716 nan 8.310 nan 0.000 0.448 66 G N 1.014 109.740 108.800 -0.123 0.000 2.402 66 G HA2 -0.093 3.874 3.960 0.011 0.000 0.216 66 G HA3 -0.093 3.874 3.960 0.011 0.000 0.216 66 G C 1.481 176.285 174.900 -0.160 0.000 1.162 66 G CA 0.733 45.766 45.100 -0.113 0.000 0.777 66 G HN 0.551 nan 8.290 nan 0.000 0.539 67 I N 0.411 120.827 120.570 -0.256 0.000 2.315 67 I HA -0.131 4.045 4.170 0.011 0.000 0.248 67 I C 2.929 178.977 176.117 -0.115 0.000 1.117 67 I CA 1.263 62.374 61.300 -0.316 0.000 1.404 67 I CB 0.012 37.783 38.000 -0.382 0.000 1.071 67 I HN 0.274 nan 8.210 nan 0.000 0.419 68 S N 0.776 116.427 115.700 -0.082 0.000 2.356 68 S HA -0.203 4.274 4.470 0.011 0.000 0.223 68 S C 2.124 176.755 174.600 0.052 0.000 1.032 68 S CA 1.291 59.504 58.200 0.022 0.000 1.005 68 S CB -0.201 63.059 63.200 0.100 0.000 0.867 68 S HN 0.396 nan 8.310 nan 0.000 0.449 69 R N 0.476 121.001 120.500 0.042 0.000 2.152 69 R HA 0.068 4.415 4.340 0.011 0.000 0.232 69 R C 1.873 178.207 176.300 0.058 0.000 1.117 69 R CA 0.986 57.117 56.100 0.051 0.000 0.981 69 R CB -0.062 30.263 30.300 0.041 0.000 0.870 69 R HN 0.236 nan 8.270 nan 0.000 0.451 70 K N -0.614 119.825 120.400 0.065 0.000 2.525 70 K HA 0.066 4.392 4.320 0.011 0.000 0.192 70 K C 1.105 177.796 176.600 0.152 0.000 1.029 70 K CA 0.927 57.298 56.287 0.140 0.000 1.029 70 K CB 0.907 33.564 32.500 0.262 0.000 0.814 70 K HN 0.468 nan 8.250 nan 0.000 0.503 71 G N 0.250 109.115 108.800 0.108 0.000 2.284 71 G HA2 -0.220 3.747 3.960 0.011 0.000 0.201 71 G HA3 -0.220 3.747 3.960 0.011 0.000 0.201 71 G C 0.123 175.080 174.900 0.094 0.000 0.998 71 G CA -0.150 45.007 45.100 0.095 0.000 0.651 71 G HN 0.069 nan 8.290 nan 0.000 0.489 72 V N 2.553 122.531 119.914 0.106 0.000 2.599 72 V HA 0.434 4.560 4.120 0.011 0.000 0.300 72 V C 0.982 177.123 176.094 0.078 0.000 1.034 72 V CA 0.420 62.775 62.300 0.092 0.000 1.115 72 V CB 0.726 32.594 31.823 0.075 0.000 0.934 72 V HN 0.486 nan 8.190 nan 0.000 0.485 73 R N 3.081 123.627 120.500 0.076 0.000 2.902 73 R HA 0.501 4.848 4.340 0.011 0.000 0.258 73 R C -0.304 176.049 176.300 0.088 0.000 1.071 73 R CA -1.148 54.998 56.100 0.077 0.000 1.024 73 R CB 1.480 31.817 30.300 0.063 0.000 1.184 73 R HN 0.605 nan 8.270 nan 0.000 0.492 74 K N 0.569 121.024 120.400 0.091 0.000 2.489 74 K HA -0.024 4.303 4.320 0.011 0.000 0.278 74 K C 0.637 177.295 176.600 0.098 0.000 1.000 74 K CA 1.421 57.769 56.287 0.101 0.000 1.012 74 K CB 0.209 32.760 32.500 0.085 0.000 0.903 74 K HN 0.782 nan 8.250 nan 0.000 0.485 75 G N 2.510 111.386 108.800 0.125 0.000 2.189 75 G HA2 -0.354 3.613 3.960 0.011 0.000 0.267 75 G HA3 -0.354 3.613 3.960 0.011 0.000 0.267 75 G C 0.056 175.036 174.900 0.133 0.000 0.975 75 G CA 0.715 45.895 45.100 0.134 0.000 0.644 75 G HN 0.769 nan 8.290 nan 0.000 0.537 76 E N 0.661 120.926 120.200 0.109 0.000 2.392 76 E HA 0.253 4.609 4.350 0.011 0.000 0.264 76 E C 0.026 176.729 176.600 0.173 0.000 1.024 76 E CA -0.505 55.947 56.400 0.086 0.000 0.903 76 E CB 0.107 29.851 29.700 0.072 0.000 0.963 76 E HN 0.598 nan 8.360 nan 0.000 0.432 77 H N 2.840 121.885 119.070 -0.041 0.000 2.723 77 H HA 0.225 4.788 4.556 0.011 0.000 0.294 77 H C -0.758 174.550 175.328 -0.034 0.000 1.079 77 H CA -0.922 55.080 56.048 -0.077 0.000 1.411 77 H CB 0.913 30.572 29.762 -0.171 0.000 1.439 77 H HN 0.155 nan 8.280 nan 0.000 0.474 78 V N 3.849 123.810 119.914 0.079 0.000 2.357 78 V HA 0.231 4.358 4.120 0.011 0.000 0.284 78 V C 0.807 176.901 176.094 0.001 0.000 1.018 78 V CA -0.862 61.461 62.300 0.038 0.000 0.841 78 V CB 1.494 33.331 31.823 0.025 0.000 0.991 78 V HN 0.930 nan 8.190 nan 0.000 0.437 79 G N 3.824 112.627 108.800 0.004 0.000 2.378 79 G HA2 0.446 4.413 3.960 0.011 0.000 0.255 79 G HA3 0.446 4.413 3.960 0.011 0.000 0.255 79 G C -0.589 174.285 174.900 -0.042 0.000 1.270 79 G CA -0.061 45.036 45.100 -0.005 0.000 0.876 79 G HN 0.576 nan 8.290 nan 0.000 0.521 80 V N 2.235 122.126 119.914 -0.037 0.000 2.443 80 V HA 0.351 4.477 4.120 0.011 0.000 0.293 80 V C -0.384 175.724 176.094 0.022 0.000 1.021 80 V CA -0.855 61.405 62.300 -0.067 0.000 0.848 80 V CB 1.596 33.305 31.823 -0.190 0.000 0.998 80 V HN 0.849 nan 8.190 nan 0.000 0.424 81 C N 8.063 127.366 119.300 0.006 0.000 2.647 81 C HA 0.728 5.195 4.460 0.011 0.000 0.273 81 C C -0.526 174.497 174.990 0.056 0.000 1.088 81 C CA -0.308 58.738 59.018 0.047 0.000 1.529 81 C CB -1.409 26.413 27.740 0.137 0.000 1.810 81 C HN 0.798 nan 8.230 nan 0.000 0.422 82 I N 6.997 127.635 120.570 0.113 0.000 2.569 82 I HA 0.444 4.621 4.170 0.011 0.000 0.290 82 I C -2.149 173.970 176.117 0.002 0.000 1.088 82 I CA -1.712 59.661 61.300 0.121 0.000 1.047 82 I CB 2.495 40.643 38.000 0.247 0.000 1.237 82 I HN 0.341 nan 8.210 nan 0.000 0.421 83 P HA 0.087 nan 4.420 nan 0.000 0.272 83 P C -0.803 176.500 177.300 0.005 0.000 1.240 83 P CA -0.449 62.543 63.100 -0.181 0.000 0.791 83 P CB 0.402 31.754 31.700 -0.579 0.000 0.978 84 N N 0.313 119.045 118.700 0.053 0.000 2.236 84 N HA 0.102 4.848 4.740 0.011 0.000 0.274 84 N C 0.067 175.681 175.510 0.174 0.000 1.339 84 N CA 0.966 54.065 53.050 0.083 0.000 0.845 84 N CB -0.458 38.101 38.487 0.119 0.000 1.091 84 N HN 0.505 nan 8.380 nan 0.000 0.489 85 S N 0.177 115.969 115.700 0.154 0.000 2.627 85 S HA 0.328 4.804 4.470 0.011 0.000 0.268 85 S C 0.606 175.268 174.600 0.103 0.000 1.130 85 S CA -0.929 57.368 58.200 0.162 0.000 0.819 85 S CB 0.297 63.629 63.200 0.220 0.000 1.100 85 S HN 0.262 nan 8.310 nan 0.000 0.465 86 I N 1.142 121.740 120.570 0.047 0.000 2.493 86 I HA -0.129 4.048 4.170 0.011 0.000 0.254 86 I C 1.504 177.475 176.117 -0.243 0.000 1.160 86 I CA 1.412 62.646 61.300 -0.111 0.000 1.445 86 I CB -0.580 37.337 38.000 -0.138 0.000 1.086 86 I HN 0.687 nan 8.210 nan 0.000 0.433 87 D N 0.206 120.585 120.400 -0.035 0.000 2.117 87 D HA -0.264 4.383 4.640 0.011 0.000 0.197 87 D C 1.926 178.193 176.300 -0.055 0.000 0.987 87 D CA 1.272 55.289 54.000 0.028 0.000 0.829 87 D CB -0.360 40.604 40.800 0.273 0.000 0.961 87 D HN 0.321 nan 8.370 nan 0.000 0.460 88 Y N 1.809 122.052 120.300 -0.094 0.000 2.114 88 Y HA -0.182 4.375 4.550 0.010 0.000 0.282 88 Y C 0.904 176.648 175.900 -0.260 0.000 1.165 88 Y CA 0.903 58.913 58.100 -0.151 0.000 1.148 88 Y CB -0.410 37.981 38.460 -0.116 0.000 0.972 88 Y HN -0.224 nan 8.280 nan 0.000 0.504 92 I N 1.883 122.091 120.570 -0.604 0.000 2.151 92 I HA -0.154 4.022 4.170 0.011 0.000 0.243 92 I C 2.262 178.003 176.117 -0.626 0.000 1.080 92 I CA 2.091 62.938 61.300 -0.756 0.000 1.339 92 I CB -1.062 36.371 38.000 -0.944 0.000 1.039 92 I HN 0.323 nan 8.210 nan 0.000 0.409 93 Y N 1.144 121.139 120.300 -0.507 0.000 2.181 93 Y HA -0.147 4.409 4.550 0.010 0.000 0.288 93 Y C 2.747 178.589 175.900 -0.096 0.000 1.146 93 Y CA 0.793 58.765 58.100 -0.213 0.000 1.164 93 Y CB -1.346 37.059 38.460 -0.091 0.000 0.982 93 Y HN 0.152 nan 8.280 nan 0.000 0.515 94 A N 0.054 122.870 122.820 -0.007 0.000 1.877 94 A HA -0.155 4.171 4.320 0.011 0.000 0.216 94 A C 2.417 179.954 177.584 -0.079 0.000 1.186 94 A CA 1.530 53.518 52.037 -0.082 0.000 0.620 94 A CB -1.147 17.763 19.000 -0.150 0.000 0.822 94 A HN 0.436 nan 8.150 nan 0.000 0.443 95 L N -2.070 119.089 121.223 -0.106 0.000 2.083 95 L HA -0.221 4.125 4.340 0.011 0.000 0.209 95 L C 2.627 179.604 176.870 0.179 0.000 1.083 95 L CA 1.017 55.835 54.840 -0.036 0.000 0.752 95 L CB -0.484 41.502 42.059 -0.121 0.000 0.899 95 L HN 0.560 nan 8.230 nan 0.000 0.433 96 W N 0.462 121.809 121.300 0.079 0.000 2.402 96 W HA -0.063 4.603 4.660 0.010 0.000 0.286 96 W C 2.723 179.325 176.519 0.138 0.000 1.221 96 W CA 0.581 58.016 57.345 0.151 0.000 1.257 96 W CB -0.673 28.880 29.460 0.155 0.000 1.120 96 W HN 0.114 nan 8.180 nan 0.000 0.551 97 R N -0.412 120.266 120.500 0.297 0.000 2.096 97 R HA -0.091 4.256 4.340 0.011 0.000 0.235 97 R C 1.739 178.226 176.300 0.311 0.000 1.127 97 R CA 1.400 57.652 56.100 0.252 0.000 0.968 97 R CB -0.671 29.702 30.300 0.121 0.000 0.861 97 R HN -0.005 nan 8.270 nan 0.000 0.440 98 V N 0.448 120.471 119.914 0.181 0.000 3.573 98 V HA 0.081 4.208 4.120 0.011 0.000 0.270 98 V C 0.876 177.097 176.094 0.211 0.000 1.221 98 V CA 0.703 63.129 62.300 0.211 0.000 1.163 98 V CB -0.089 31.774 31.823 0.066 0.000 0.847 98 V HN 0.465 nan 8.190 nan 0.000 0.468 99 A N -0.328 122.637 122.820 0.242 0.000 2.872 99 A HA -0.089 4.238 4.320 0.011 0.000 0.273 99 A C 0.698 178.423 177.584 0.236 0.000 1.442 99 A CA 0.637 52.815 52.037 0.236 0.000 0.801 99 A CB -1.818 17.260 19.000 0.129 0.000 1.031 99 A HN 1.164 nan 8.150 nan 0.000 0.582 100 A N -0.723 122.241 122.820 0.239 0.000 2.242 100 A HA 0.788 5.115 4.320 0.011 0.000 0.304 100 A C 0.557 178.279 177.584 0.231 0.000 1.100 100 A CA 0.461 52.611 52.037 0.188 0.000 0.860 100 A CB 0.490 19.564 19.000 0.122 0.000 1.168 100 A HN 1.120 nan 8.150 nan 0.000 0.503 101 T N 3.246 117.904 114.554 0.173 0.000 3.053 101 T HA 0.459 4.815 4.350 0.011 0.000 0.363 101 T C -2.724 172.000 174.700 0.041 0.000 1.239 101 T CA -0.893 61.286 62.100 0.130 0.000 1.071 101 T CB 0.765 69.682 68.868 0.081 0.000 1.089 101 T HN 0.514 nan 8.240 nan 0.000 0.527 102 P HA 0.246 nan 4.420 nan 0.000 0.271 102 P C -0.706 176.572 177.300 -0.036 0.000 1.218 102 P CA -0.359 62.716 63.100 -0.042 0.000 0.780 102 P CB 1.028 32.637 31.700 -0.151 0.000 0.901 103 V N 4.747 124.645 119.914 -0.027 0.000 2.325 103 V HA 0.238 4.365 4.120 0.011 0.000 0.280 103 V C -2.228 173.908 176.094 0.070 0.000 1.016 103 V CA -2.012 60.307 62.300 0.032 0.000 0.818 103 V CB 1.214 33.052 31.823 0.025 0.000 1.019 103 V HN 0.479 nan 8.190 nan 0.000 0.434 104 P HA 0.285 nan 4.420 nan 0.000 0.267 104 P C -0.573 176.838 177.300 0.185 0.000 1.205 104 P CA 0.291 63.499 63.100 0.180 0.000 0.765 104 P CB 0.514 32.357 31.700 0.237 0.000 0.828 105 I N 2.446 123.057 120.570 0.068 0.000 2.418 105 I HA 0.254 4.431 4.170 0.011 0.000 0.287 105 I C 0.484 176.253 176.117 -0.579 0.000 1.008 105 I CA -1.100 60.144 61.300 -0.094 0.000 1.104 105 I CB 1.494 39.531 38.000 0.061 0.000 1.264 105 I HN 0.262 nan 8.210 nan 0.000 0.438 106 N N 7.990 125.942 118.700 -1.247 0.000 2.365 106 N HA 0.070 4.817 4.740 0.011 0.000 0.265 106 N C -2.413 172.451 175.510 -1.077 0.000 1.288 106 N CA -0.720 51.064 53.050 -2.110 0.000 0.869 106 N CB 0.529 37.688 38.487 -2.214 0.000 1.071 106 N HN 0.247 nan 8.380 nan 0.000 0.480 110 K N 0.121 120.480 120.400 -0.069 0.000 2.331 110 K HA 0.364 4.690 4.320 0.011 0.000 0.238 110 K C 0.761 177.220 176.600 -0.235 0.000 1.058 110 K CA -0.220 55.967 56.287 -0.166 0.000 0.871 110 K CB 1.667 34.097 32.500 -0.116 0.000 1.292 110 K HN 0.675 nan 8.250 nan 0.000 0.470 111 S N 0.752 116.312 115.700 -0.232 0.000 2.427 111 S HA -0.297 4.179 4.470 0.011 0.000 0.261 111 S C 1.837 176.359 174.600 -0.130 0.000 1.091 111 S CA 2.564 60.639 58.200 -0.208 0.000 1.251 111 S CB -0.494 62.599 63.200 -0.178 0.000 1.160 111 S HN 0.522 nan 8.310 nan 0.000 0.436 112 F N 2.088 121.894 119.950 -0.241 0.000 2.043 112 F HA -0.111 4.423 4.527 0.011 0.000 0.297 112 F C 2.337 178.010 175.800 -0.211 0.000 1.121 112 F CA 2.507 60.387 58.000 -0.200 0.000 1.199 112 F CB -0.951 37.882 39.000 -0.278 0.000 0.968 112 F HN 0.405 nan 8.300 nan 0.000 0.478 113 E N 0.393 120.363 120.200 -0.382 0.000 2.085 113 E HA -0.229 4.127 4.350 0.011 0.000 0.194 113 E C 2.321 178.606 176.600 -0.525 0.000 0.994 113 E CA 1.763 57.761 56.400 -0.672 0.000 0.801 113 E CB -0.389 28.722 29.700 -0.982 0.000 0.743 113 E HN 0.479 nan 8.360 nan 0.000 0.453 114 L N 0.707 121.695 121.223 -0.391 0.000 2.027 114 L HA -0.185 4.161 4.340 0.011 0.000 0.206 114 L C 2.711 179.470 176.870 -0.185 0.000 1.074 114 L CA 1.300 55.948 54.840 -0.320 0.000 0.745 114 L CB -0.475 41.182 42.059 -0.670 0.000 0.898 114 L HN 0.185 nan 8.230 nan 0.000 0.433 115 E N -0.213 119.886 120.200 -0.168 0.000 2.058 115 E HA -0.258 4.099 4.350 0.011 0.000 0.194 115 E C 2.166 178.661 176.600 -0.176 0.000 0.997 115 E CA 1.450 57.778 56.400 -0.119 0.000 0.801 115 E CB -0.032 29.617 29.700 -0.085 0.000 0.746 115 E HN 0.571 nan 8.360 nan 0.000 0.450 116 H N -0.121 118.743 119.070 -0.343 0.000 2.389 116 H HA -0.072 4.491 4.556 0.011 0.000 0.299 116 H C 2.416 177.599 175.328 -0.241 0.000 1.081 116 H CA 1.202 57.057 56.048 -0.321 0.000 1.345 116 H CB 0.077 29.520 29.762 -0.531 0.000 1.393 116 H HN 0.303 nan 8.280 nan 0.000 0.520 117 I N 0.870 121.332 120.570 -0.179 0.000 2.500 117 I HA -0.197 3.979 4.170 0.011 0.000 0.252 117 I C 2.023 178.043 176.117 -0.161 0.000 1.142 117 I CA 0.622 61.752 61.300 -0.283 0.000 1.451 117 I CB 0.035 37.832 38.000 -0.338 0.000 1.093 117 I HN 0.124 nan 8.210 nan 0.000 0.430 118 L N 0.475 121.656 121.223 -0.071 0.000 2.056 118 L HA -0.230 4.117 4.340 0.011 0.000 0.207 118 L C 2.063 178.946 176.870 0.021 0.000 1.078 118 L CA 1.914 56.756 54.840 0.002 0.000 0.749 118 L CB -0.700 41.385 42.059 0.044 0.000 0.901 118 L HN 0.327 nan 8.230 nan 0.000 0.433 119 N N -0.527 118.162 118.700 -0.017 0.000 2.207 119 N HA -0.199 4.548 4.740 0.011 0.000 0.182 119 N C 1.439 177.007 175.510 0.097 0.000 1.020 119 N CA 1.069 54.123 53.050 0.007 0.000 0.858 119 N CB 0.061 38.494 38.487 -0.089 0.000 0.991 119 N HN 0.264 nan 8.380 nan 0.000 0.427 120 D N 0.226 120.689 120.400 0.104 0.000 2.104 120 D HA -0.136 4.510 4.640 0.011 0.000 0.194 120 D C 1.865 178.458 176.300 0.488 0.000 0.994 120 D CA 1.496 55.651 54.000 0.258 0.000 0.830 120 D CB 0.016 40.977 40.800 0.268 0.000 0.959 120 D HN 0.200 nan 8.370 nan 0.000 0.452 121 S N -0.561 115.364 115.700 0.375 0.000 2.561 121 S HA -0.056 4.420 4.470 0.011 0.000 0.225 121 S C 0.452 175.242 174.600 0.316 0.000 0.977 121 S CA 0.509 58.913 58.200 0.341 0.000 0.926 121 S CB -0.439 62.859 63.200 0.162 0.000 0.769 121 S HN 0.425 nan 8.310 nan 0.000 0.533 122 E N 0.399 120.770 120.200 0.285 0.000 2.360 122 E HA -0.197 4.160 4.350 0.011 0.000 0.238 122 E C 0.165 176.836 176.600 0.119 0.000 1.186 122 E CA 0.220 56.741 56.400 0.203 0.000 0.719 122 E CB -2.336 27.531 29.700 0.277 0.000 1.236 122 E HN 0.787 nan 8.360 nan 0.000 0.386 123 A N 0.908 123.794 122.820 0.109 0.000 2.477 123 A HA 0.303 4.629 4.320 0.011 0.000 0.246 123 A C 1.395 179.010 177.584 0.052 0.000 1.078 123 A CA 0.635 52.724 52.037 0.088 0.000 0.770 123 A CB 0.297 19.337 19.000 0.067 0.000 1.011 123 A HN 0.378 nan 8.150 nan 0.000 0.494 124 T N -1.248 113.332 114.554 0.042 0.000 3.044 124 T HA 0.354 4.710 4.350 0.011 0.000 0.260 124 T C 0.367 175.075 174.700 0.015 0.000 1.019 124 T CA 0.521 62.636 62.100 0.023 0.000 0.921 124 T CB -0.003 68.876 68.868 0.019 0.000 1.053 124 T HN 0.565 nan 8.240 nan 0.000 0.533 125 T N 1.806 116.373 114.554 0.022 0.000 2.923 125 T HA 0.684 5.040 4.350 0.011 0.000 0.311 125 T C -2.063 172.635 174.700 -0.003 0.000 1.183 125 T CA -0.682 61.425 62.100 0.013 0.000 1.020 125 T CB 2.364 71.281 68.868 0.081 0.000 1.165 125 T HN 0.243 nan 8.240 nan 0.000 0.482 126 L N 2.529 123.725 121.223 -0.044 0.000 2.438 126 L HA 0.800 5.146 4.340 0.011 0.000 0.270 126 L C -1.648 175.181 176.870 -0.068 0.000 0.972 126 L CA -0.546 54.238 54.840 -0.093 0.000 0.831 126 L CB 1.831 43.773 42.059 -0.195 0.000 1.273 126 L HN 0.487 nan 8.230 nan 0.000 0.405 127 V N 5.827 125.709 119.914 -0.054 0.000 2.334 127 V HA 0.674 4.801 4.120 0.011 0.000 0.281 127 V C -0.490 175.544 176.094 -0.100 0.000 1.016 127 V CA -0.526 61.768 62.300 -0.011 0.000 0.832 127 V CB 1.517 33.334 31.823 -0.010 0.000 0.999 127 V HN 0.610 nan 8.190 nan 0.000 0.439 128 V N 4.485 124.329 119.914 -0.116 0.000 2.876 128 V HA 0.552 4.679 4.120 0.011 0.000 0.312 128 V C -0.453 175.631 176.094 -0.017 0.000 1.085 128 V CA -0.628 61.599 62.300 -0.122 0.000 0.945 128 V CB 2.077 33.696 31.823 -0.341 0.000 1.017 128 V HN 0.922 nan 8.190 nan 0.000 0.428 129 H N 3.693 122.740 119.070 -0.038 0.000 2.764 129 H HA 0.317 4.879 4.556 0.011 0.000 0.341 129 H C 0.689 176.021 175.328 0.007 0.000 1.072 129 H CA 0.719 56.754 56.048 -0.022 0.000 1.444 129 H CB 1.514 31.242 29.762 -0.057 0.000 1.458 129 H HN 1.013 nan 8.280 nan 0.000 0.572 133 Y N 2.698 123.084 120.300 0.144 0.000 2.139 133 Y HA -0.250 4.307 4.550 0.011 0.000 0.282 133 Y C 2.391 178.389 175.900 0.165 0.000 1.179 133 Y CA 2.266 60.447 58.100 0.136 0.000 1.161 133 Y CB 0.222 38.705 38.460 0.038 0.000 0.970 133 Y HN 0.135 nan 8.280 nan 0.000 0.511 134 E N 0.168 120.377 120.200 0.014 0.000 2.209 134 E HA -0.193 4.163 4.350 0.011 0.000 0.196 134 E C 1.743 178.269 176.600 -0.124 0.000 0.993 134 E CA 1.014 57.357 56.400 -0.094 0.000 0.819 134 E CB -0.424 29.280 29.700 0.006 0.000 0.745 134 E HN 0.606 nan 8.360 nan 0.000 0.477 135 N N -0.109 118.549 118.700 -0.069 0.000 2.244 135 N HA -0.083 4.663 4.740 0.011 0.000 0.183 135 N C 1.650 176.990 175.510 -0.282 0.000 1.016 135 N CA 0.761 53.708 53.050 -0.173 0.000 0.866 135 N CB -0.293 38.068 38.487 -0.211 0.000 0.980 135 N HN 0.206 nan 8.380 nan 0.000 0.430 136 F N 1.277 121.087 119.950 -0.233 0.000 2.317 136 F HA 0.124 4.657 4.527 0.011 0.000 0.293 136 F C 2.331 177.953 175.800 -0.296 0.000 1.085 136 F CA 0.315 58.175 58.000 -0.233 0.000 1.390 136 F CB -0.156 38.723 39.000 -0.202 0.000 1.077 136 F HN -0.118 nan 8.300 nan 0.000 0.517 137 K N 0.780 120.990 120.400 -0.318 0.000 2.097 137 K HA -0.234 4.092 4.320 0.011 0.000 0.214 137 K C -0.798 175.723 176.600 -0.133 0.000 1.052 137 K CA 2.205 58.299 56.287 -0.320 0.000 0.932 137 K CB -1.267 30.989 32.500 -0.407 0.000 0.716 137 K HN 0.117 nan 8.250 nan 0.000 0.455 138 P HA -0.138 nan 4.420 nan 0.000 0.219 138 P C 0.903 178.170 177.300 -0.054 0.000 1.146 138 P CA 1.398 64.452 63.100 -0.077 0.000 0.808 138 P CB 0.126 31.770 31.700 -0.094 0.000 0.779 139 V N -6.111 113.768 119.914 -0.058 0.000 3.432 139 V HA 0.202 4.329 4.120 0.011 0.000 0.298 139 V C 1.645 177.734 176.094 -0.009 0.000 1.464 139 V CA -0.030 62.249 62.300 -0.035 0.000 1.046 139 V CB -0.742 31.048 31.823 -0.054 0.000 0.887 139 V HN -0.121 nan 8.190 nan 0.000 0.441 140 L N 2.874 124.102 121.223 0.008 0.000 2.042 140 L HA -0.128 4.218 4.340 0.011 0.000 0.210 140 L C 2.785 179.664 176.870 0.015 0.000 1.076 140 L CA 2.782 57.642 54.840 0.034 0.000 0.749 140 L CB -0.702 41.380 42.059 0.037 0.000 0.893 140 L HN 0.771 nan 8.230 nan 0.000 0.432 141 E N -1.090 119.114 120.200 0.006 0.000 2.333 141 E HA -0.238 4.119 4.350 0.011 0.000 0.198 141 E C 1.528 178.129 176.600 0.001 0.000 1.007 141 E CA 1.159 57.562 56.400 0.005 0.000 0.845 141 E CB -0.298 29.406 29.700 0.005 0.000 0.766 141 E HN 0.438 nan 8.360 nan 0.000 0.507 142 K N 1.085 121.483 120.400 -0.004 0.000 2.404 142 K HA 0.053 4.379 4.320 0.011 0.000 0.194 142 K C 0.676 177.264 176.600 -0.021 0.000 1.023 142 K CA 0.748 57.028 56.287 -0.012 0.000 1.094 142 K CB 0.608 33.097 32.500 -0.018 0.000 0.841 142 K HN 0.289 nan 8.250 nan 0.000 0.523 143 T N -4.313 110.236 114.554 -0.009 0.000 2.804 143 T HA 0.378 4.735 4.350 0.011 0.000 0.272 143 T C 1.058 175.761 174.700 0.006 0.000 0.986 143 T CA -0.655 61.442 62.100 -0.005 0.000 0.999 143 T CB 1.627 70.500 68.868 0.008 0.000 1.307 143 T HN -0.016 nan 8.240 nan 0.000 0.586 144 G N 0.002 108.811 108.800 0.014 0.000 3.337 144 G HA2 0.405 4.372 3.960 0.011 0.000 0.246 144 G HA3 0.405 4.372 3.960 0.011 0.000 0.246 144 G C 0.130 175.038 174.900 0.012 0.000 1.131 144 G CA -0.291 44.820 45.100 0.017 0.000 0.773 144 G HN 0.680 nan 8.290 nan 0.000 0.544 145 V N 1.087 121.006 119.914 0.009 0.000 2.485 145 V HA 0.057 4.183 4.120 0.011 0.000 0.287 145 V C 0.903 176.985 176.094 -0.020 0.000 1.022 145 V CA 0.660 62.957 62.300 -0.005 0.000 1.067 145 V CB 0.952 32.770 31.823 -0.007 0.000 0.967 145 V HN 0.503 nan 8.190 nan 0.000 0.479 146 E N 3.665 123.847 120.200 -0.030 0.000 2.340 146 E HA 0.196 4.553 4.350 0.011 0.000 0.198 146 E C 0.356 176.903 176.600 -0.088 0.000 0.961 146 E CA 0.130 56.505 56.400 -0.041 0.000 0.905 146 E CB 0.560 30.247 29.700 -0.021 0.000 0.884 146 E HN 0.592 nan 8.360 nan 0.000 0.491 147 R N 0.727 121.149 120.500 -0.129 0.000 2.575 147 R HA 0.497 4.843 4.340 0.011 0.000 0.293 147 R C -1.402 174.657 176.300 -0.400 0.000 0.983 147 R CA -0.545 55.384 56.100 -0.286 0.000 0.887 147 R CB 2.736 32.878 30.300 -0.264 0.000 1.184 147 R HN -0.163 nan 8.270 nan 0.000 0.445 148 V N 3.963 123.545 119.914 -0.554 0.000 2.483 148 V HA 0.505 4.632 4.120 0.011 0.000 0.297 148 V C -1.062 174.632 176.094 -0.668 0.000 1.027 148 V CA -0.752 61.269 62.300 -0.465 0.000 0.855 148 V CB 1.355 33.046 31.823 -0.219 0.000 0.995 148 V HN 0.531 nan 8.190 nan 0.000 0.424 149 F N 3.276 123.160 119.950 -0.110 0.000 2.458 149 F HA 0.655 5.189 4.527 0.011 0.000 0.336 149 F C 0.060 175.773 175.800 -0.146 0.000 1.114 149 F CA -1.004 56.924 58.000 -0.121 0.000 0.987 149 F CB 2.093 41.031 39.000 -0.104 0.000 1.130 149 F HN 0.170 nan 8.300 nan 0.000 0.458 150 V N 4.384 124.296 119.914 -0.005 0.000 2.293 150 V HA 0.251 4.378 4.120 0.011 0.000 0.275 150 V C -0.195 175.827 176.094 -0.120 0.000 1.021 150 V CA -0.954 61.283 62.300 -0.105 0.000 0.815 150 V CB 1.083 32.780 31.823 -0.210 0.000 1.025 150 V HN 0.524 nan 8.190 nan 0.000 0.448 151 V N 4.681 124.513 119.914 -0.137 0.000 2.509 151 V HA 0.324 4.451 4.120 0.011 0.000 0.297 151 V C 1.505 177.391 176.094 -0.347 0.000 1.014 151 V CA 1.389 63.577 62.300 -0.187 0.000 1.127 151 V CB 0.263 32.001 31.823 -0.142 0.000 0.925 151 V HN 1.280 nan 8.190 nan 0.000 0.480 152 G N 3.551 112.205 108.800 -0.244 0.000 2.176 152 G HA2 -0.137 3.829 3.960 0.011 0.000 0.252 152 G HA3 -0.137 3.829 3.960 0.011 0.000 0.252 152 G C 0.434 175.227 174.900 -0.178 0.000 1.024 152 G CA 0.046 45.013 45.100 -0.223 0.000 0.755 152 G HN 1.339 nan 8.290 nan 0.000 0.507 153 G N -0.824 107.879 108.800 -0.161 0.000 2.531 153 G HA2 0.648 4.614 3.960 0.011 0.000 0.313 153 G HA3 0.648 4.614 3.960 0.011 0.000 0.313 153 G C 0.777 175.612 174.900 -0.108 0.000 1.238 153 G CA 0.473 45.489 45.100 -0.141 0.000 0.994 153 G HN 0.412 nan 8.290 nan 0.000 0.493 154 E N -1.383 118.756 120.200 -0.102 0.000 2.460 154 E HA 0.070 4.426 4.350 0.011 0.000 0.200 154 E C 0.115 176.669 176.600 -0.076 0.000 1.011 154 E CA 0.212 56.566 56.400 -0.077 0.000 0.912 154 E CB 0.488 30.150 29.700 -0.064 0.000 0.953 154 E HN 0.122 nan 8.360 nan 0.000 0.494 155 V N 2.654 122.509 119.914 -0.097 0.000 2.483 155 V HA 0.243 4.369 4.120 0.011 0.000 0.297 155 V C -0.281 175.766 176.094 -0.079 0.000 1.027 155 V CA -1.042 61.205 62.300 -0.087 0.000 0.855 155 V CB 1.216 32.974 31.823 -0.108 0.000 0.995 155 V HN 0.138 nan 8.190 nan 0.000 0.424 156 N N 1.812 120.499 118.700 -0.023 0.000 2.738 156 N HA -0.150 4.596 4.740 0.011 0.000 0.249 156 N C 0.461 176.022 175.510 0.085 0.000 1.047 156 N CA 1.151 54.245 53.050 0.072 0.000 0.707 156 N CB -0.452 38.056 38.487 0.034 0.000 0.937 156 N HN 1.003 nan 8.380 nan 0.000 0.545 157 S N -1.032 114.666 115.700 -0.003 0.000 2.655 157 S HA 0.458 4.934 4.470 0.011 0.000 0.265 157 S C 1.842 176.406 174.600 -0.059 0.000 1.240 157 S CA -0.901 57.271 58.200 -0.048 0.000 0.986 157 S CB 1.230 64.375 63.200 -0.091 0.000 0.985 157 S HN 0.241 nan 8.310 nan 0.000 0.562 158 L N 1.164 122.327 121.223 -0.100 0.000 2.046 158 L HA -0.119 4.228 4.340 0.011 0.000 0.208 158 L C 3.097 179.875 176.870 -0.153 0.000 1.077 158 L CA 1.667 56.432 54.840 -0.125 0.000 0.747 158 L CB -1.080 40.924 42.059 -0.091 0.000 0.896 158 L HN 0.975 nan 8.230 nan 0.000 0.432 159 S N -0.766 114.821 115.700 -0.187 0.000 2.399 159 S HA -0.261 4.215 4.470 0.011 0.000 0.231 159 S C 1.807 176.340 174.600 -0.111 0.000 1.022 159 S CA 1.424 59.519 58.200 -0.175 0.000 0.983 159 S CB -0.347 62.739 63.200 -0.188 0.000 0.803 159 S HN 0.497 nan 8.310 nan 0.000 0.480 160 E N 1.047 121.194 120.200 -0.090 0.000 2.072 160 E HA -0.037 4.319 4.350 0.011 0.000 0.191 160 E C 0.569 177.135 176.600 -0.057 0.000 0.985 160 E CA 0.646 57.012 56.400 -0.057 0.000 0.801 160 E CB -0.084 29.596 29.700 -0.034 0.000 0.750 160 E HN 0.413 nan 8.360 nan 0.000 0.452 164 S N 0.513 116.197 115.700 -0.026 0.000 2.527 164 S HA 0.281 4.757 4.470 0.011 0.000 0.222 164 S C 1.165 175.760 174.600 -0.008 0.000 0.985 164 S CA 0.535 58.727 58.200 -0.013 0.000 0.921 164 S CB 0.456 63.649 63.200 -0.011 0.000 0.772 164 S HN 0.326 nan 8.310 nan 0.000 0.529 165 G N 0.916 109.704 108.800 -0.020 0.000 2.502 165 G HA2 0.511 4.477 3.960 0.011 0.000 0.305 165 G HA3 0.511 4.477 3.960 0.011 0.000 0.305 165 G C -0.654 174.260 174.900 0.023 0.000 1.190 165 G CA -0.385 44.712 45.100 -0.006 0.000 0.933 165 G HN 0.220 nan 8.290 nan 0.000 0.503 166 S N -1.472 114.264 115.700 0.060 0.000 2.537 166 S HA 0.249 4.725 4.470 0.011 0.000 0.301 166 S C 0.821 175.477 174.600 0.093 0.000 1.092 166 S CA -0.522 57.721 58.200 0.072 0.000 1.048 166 S CB 1.820 65.071 63.200 0.085 0.000 1.053 166 S HN 0.687 nan 8.310 nan 0.000 0.501 167 E N 1.393 121.637 120.200 0.074 0.000 2.482 167 E HA -0.035 4.321 4.350 0.011 0.000 0.196 167 E C -0.268 176.392 176.600 0.100 0.000 1.047 167 E CA 0.550 56.998 56.400 0.080 0.000 0.869 167 E CB 0.091 29.825 29.700 0.056 0.000 0.836 167 E HN 0.638 nan 8.360 nan 0.000 0.520 168 D N 0.415 120.874 120.400 0.099 0.000 2.395 168 D HA -0.007 4.640 4.640 0.011 0.000 0.226 168 D C -0.128 176.225 176.300 0.089 0.000 1.146 168 D CA -0.119 53.927 54.000 0.077 0.000 0.830 168 D CB -0.289 40.534 40.800 0.038 0.000 0.958 168 D HN 0.119 nan 8.370 nan 0.000 0.501 169 F N 2.189 122.146 119.950 0.013 0.000 2.553 169 F HA 0.025 4.558 4.527 0.010 0.000 0.356 169 F C 0.697 176.505 175.800 0.014 0.000 1.142 169 F CA 0.154 58.162 58.000 0.013 0.000 1.322 169 F CB 0.706 39.716 39.000 0.016 0.000 1.126 169 F HN -0.220 nan 8.300 nan 0.000 0.599 170 E N 4.488 124.289 120.200 -0.665 0.000 2.199 170 E HA 0.194 4.550 4.350 0.011 0.000 0.265 170 E C -0.886 175.497 176.600 -0.362 0.000 0.882 170 E CA -1.100 55.097 56.400 -0.338 0.000 0.759 170 E CB 0.617 30.147 29.700 -0.284 0.000 1.148 170 E HN 0.569 nan 8.360 nan 0.000 0.412 171 N N 1.993 120.700 118.700 0.011 0.000 2.225 171 N HA -0.066 4.680 4.740 0.011 0.000 0.257 171 N C -0.588 174.934 175.510 0.021 0.000 1.252 171 N CA 0.334 53.461 53.050 0.129 0.000 0.833 171 N CB 0.549 39.091 38.487 0.092 0.000 1.068 171 N HN 0.204 nan 8.380 nan 0.000 0.468 172 V N 3.679 123.659 119.914 0.109 0.000 2.555 172 V HA 0.008 4.134 4.120 0.011 0.000 0.286 172 V C 0.905 176.996 176.094 -0.006 0.000 1.044 172 V CA -0.388 61.937 62.300 0.043 0.000 1.026 172 V CB 0.516 32.409 31.823 0.118 0.000 0.981 172 V HN 0.437 nan 8.190 nan 0.000 0.480 173 K N 3.887 124.267 120.400 -0.034 0.000 2.414 173 K HA 0.349 4.676 4.320 0.011 0.000 0.272 173 K C -0.162 176.395 176.600 -0.071 0.000 0.993 173 K CA 0.121 56.375 56.287 -0.055 0.000 0.964 173 K CB 1.119 33.591 32.500 -0.047 0.000 0.925 173 K HN 0.700 nan 8.250 nan 0.000 0.487 174 V N -1.206 118.641 119.914 -0.112 0.000 3.159 174 V HA 0.436 4.563 4.120 0.011 0.000 0.308 174 V C -0.600 175.433 176.094 -0.102 0.000 1.190 174 V CA -1.250 60.971 62.300 -0.132 0.000 1.037 174 V CB 2.276 33.916 31.823 -0.305 0.000 1.060 174 V HN 0.682 nan 8.190 nan 0.000 0.437 175 N N 2.503 121.163 118.700 -0.067 0.000 2.558 175 N HA 0.450 5.197 4.740 0.011 0.000 0.233 175 N C -1.880 173.607 175.510 -0.039 0.000 1.038 175 N CA -2.034 50.985 53.050 -0.052 0.000 0.934 175 N CB 1.484 39.949 38.487 -0.036 0.000 1.175 175 N HN 0.458 nan 8.380 nan 0.000 0.512 176 P HA -0.166 nan 4.420 nan 0.000 0.217 176 P C 0.355 177.703 177.300 0.080 0.000 1.158 176 P CA 1.610 64.736 63.100 0.044 0.000 0.887 176 P CB 0.373 32.118 31.700 0.076 0.000 0.792 177 E N -1.495 118.674 120.200 -0.052 0.000 2.435 177 E HA -0.077 4.279 4.350 0.011 0.000 0.195 177 E C 1.604 178.176 176.600 -0.047 0.000 1.029 177 E CA 0.465 56.804 56.400 -0.102 0.000 0.865 177 E CB -0.026 29.487 29.700 -0.311 0.000 0.833 177 E HN 0.315 nan 8.360 nan 0.000 0.510 178 E N 0.321 120.509 120.200 -0.019 0.000 2.306 178 E HA 0.033 4.389 4.350 0.011 0.000 0.201 178 E C -0.074 176.554 176.600 0.046 0.000 0.874 178 E CA 0.266 56.665 56.400 -0.002 0.000 0.972 178 E CB 0.335 30.026 29.700 -0.015 0.000 0.957 178 E HN 0.117 nan 8.360 nan 0.000 0.492 179 D N 1.922 122.365 120.400 0.072 0.000 2.383 179 D HA 0.083 4.729 4.640 0.011 0.000 0.252 179 D C -0.032 176.366 176.300 0.164 0.000 1.166 179 D CA 0.051 54.126 54.000 0.125 0.000 0.879 179 D CB 1.772 42.644 40.800 0.120 0.000 1.164 179 D HN -0.231 nan 8.370 nan 0.000 0.462 180 V N 2.359 122.350 119.914 0.129 0.000 2.470 180 V HA 0.240 4.367 4.120 0.011 0.000 0.276 180 V C 1.204 177.323 176.094 0.040 0.000 1.040 180 V CA -0.035 62.309 62.300 0.074 0.000 1.008 180 V CB 1.103 32.974 31.823 0.079 0.000 0.990 180 V HN 0.725 nan 8.190 nan 0.000 0.477 181 A N 5.082 127.823 122.820 -0.132 0.000 2.140 181 A HA 0.553 4.880 4.320 0.011 0.000 0.209 181 A C 0.181 177.850 177.584 0.141 0.000 1.181 181 A CA 0.398 52.274 52.037 -0.268 0.000 0.824 181 A CB 0.274 18.557 19.000 -1.196 0.000 0.879 181 A HN 0.610 nan 8.150 nan 0.000 0.480 182 L N -1.154 120.118 121.223 0.080 0.000 2.545 182 L HA 0.560 4.906 4.340 0.011 0.000 0.258 182 L C -1.687 175.209 176.870 0.043 0.000 0.942 182 L CA -0.146 54.778 54.840 0.140 0.000 0.855 182 L CB 1.955 44.167 42.059 0.254 0.000 1.374 182 L HN 0.136 nan 8.230 nan 0.000 0.411 183 I N 5.814 126.396 120.570 0.020 0.000 2.862 183 I HA 0.289 4.465 4.170 0.011 0.000 0.285 183 I C -2.320 173.864 176.117 0.111 0.000 1.339 183 I CA -1.302 59.997 61.300 -0.002 0.000 1.002 183 I CB 1.259 39.168 38.000 -0.152 0.000 1.618 183 I HN 0.362 nan 8.210 nan 0.000 0.593 184 P HA 0.071 nan 4.420 nan 0.000 0.275 184 P C -1.181 176.239 177.300 0.200 0.000 1.228 184 P CA 0.134 63.358 63.100 0.208 0.000 0.786 184 P CB 0.816 32.600 31.700 0.140 0.000 0.927 185 Y N 0.041 120.452 120.300 0.185 0.000 2.320 185 Y HA 0.148 4.704 4.550 0.011 0.000 0.334 185 Y C 1.199 177.212 175.900 0.187 0.000 1.055 185 Y CA -0.162 58.056 58.100 0.197 0.000 1.143 185 Y CB 0.999 39.592 38.460 0.222 0.000 1.193 185 Y HN 0.221 nan 8.280 nan 0.000 0.477 186 T N 3.792 118.451 114.554 0.176 0.000 2.784 186 T HA 0.157 4.513 4.350 0.011 0.000 0.291 186 T C 0.695 175.508 174.700 0.188 0.000 0.942 186 T CA -0.160 62.022 62.100 0.135 0.000 1.161 186 T CB 0.085 68.998 68.868 0.075 0.000 0.885 186 T HN 0.878 nan 8.240 nan 0.000 0.534 194 K N 0.218 120.697 120.400 0.132 0.000 2.589 194 K HA 0.628 4.954 4.320 0.011 0.000 0.265 194 K C -0.289 176.072 176.600 -0.398 0.000 0.935 194 K CA -0.879 55.385 56.287 -0.037 0.000 0.850 194 K CB 1.521 33.920 32.500 -0.168 0.000 1.372 194 K HN 0.510 nan 8.250 nan 0.000 0.420 195 G N 1.579 109.925 108.800 -0.757 0.000 2.380 195 G HA2 0.433 4.399 3.960 0.011 0.000 0.262 195 G HA3 0.433 4.399 3.960 0.011 0.000 0.262 195 G C -0.159 174.715 174.900 -0.043 0.000 1.243 195 G CA -0.451 44.106 45.100 -0.905 0.000 0.865 195 G HN 0.304 nan 8.290 nan 0.000 0.513 199 T N -3.585 110.955 114.554 -0.023 0.000 2.816 199 T HA 0.289 4.646 4.350 0.011 0.000 0.282 199 T C 1.070 175.704 174.700 -0.110 0.000 0.993 199 T CA -0.088 62.002 62.100 -0.017 0.000 0.994 199 T CB 1.106 70.010 68.868 0.060 0.000 1.025 199 T HN 0.576 nan 8.240 nan 0.000 0.529 200 H N -0.495 118.517 119.070 -0.097 0.000 2.352 200 H HA 0.040 4.603 4.556 0.011 0.000 0.299 200 H C 1.503 176.762 175.328 -0.116 0.000 1.097 200 H CA 2.264 58.199 56.048 -0.190 0.000 1.311 200 H CB -0.381 29.283 29.762 -0.165 0.000 1.377 200 H HN 0.644 nan 8.280 nan 0.000 0.504 201 F N 1.481 121.406 119.950 -0.042 0.000 2.102 201 F HA -0.241 4.293 4.527 0.011 0.000 0.298 201 F C 1.941 177.655 175.800 -0.143 0.000 1.105 201 F CA 1.232 59.181 58.000 -0.085 0.000 1.239 201 F CB -0.255 38.696 39.000 -0.082 0.000 0.991 201 F HN 0.099 nan 8.300 nan 0.000 0.474 202 N N 0.805 119.443 118.700 -0.103 0.000 2.043 202 N HA -0.208 4.539 4.740 0.011 0.000 0.193 202 N C 2.037 177.382 175.510 -0.275 0.000 1.037 202 N CA 2.040 54.967 53.050 -0.205 0.000 0.851 202 N CB -0.887 37.548 38.487 -0.087 0.000 1.027 202 N HN 0.340 nan 8.380 nan 0.000 0.422 203 L N 0.657 121.741 121.223 -0.232 0.000 2.093 203 L HA -0.038 4.308 4.340 0.011 0.000 0.208 203 L C 2.425 179.150 176.870 -0.242 0.000 1.085 203 L CA 0.943 55.651 54.840 -0.220 0.000 0.755 203 L CB -0.412 41.509 42.059 -0.230 0.000 0.904 203 L HN 0.111 nan 8.230 nan 0.000 0.435 204 A N 0.040 122.697 122.820 -0.272 0.000 1.902 204 A HA -0.151 4.175 4.320 0.011 0.000 0.217 204 A C 2.526 179.967 177.584 -0.238 0.000 1.181 204 A CA 1.718 53.622 52.037 -0.222 0.000 0.623 204 A CB -0.682 18.211 19.000 -0.178 0.000 0.818 204 A HN 0.382 nan 8.150 nan 0.000 0.443 205 A N 0.001 122.558 122.820 -0.438 0.000 1.898 205 A HA -0.176 4.150 4.320 0.011 0.000 0.216 205 A C 1.955 179.348 177.584 -0.318 0.000 1.181 205 A CA 1.949 53.669 52.037 -0.528 0.000 0.620 205 A CB -0.683 17.620 19.000 -1.160 0.000 0.819 205 A HN 0.545 nan 8.150 nan 0.000 0.442 206 N N 0.124 118.644 118.700 -0.301 0.000 2.289 206 N HA -0.052 4.694 4.740 0.011 0.000 0.184 206 N C 1.636 177.045 175.510 -0.168 0.000 1.016 206 N CA 1.418 54.336 53.050 -0.220 0.000 0.872 206 N CB -0.287 38.077 38.487 -0.204 0.000 0.973 206 N HN 0.400 nan 8.380 nan 0.000 0.433 207 A N 0.197 122.928 122.820 -0.148 0.000 1.873 207 A HA -0.040 4.286 4.320 0.011 0.000 0.215 207 A C 2.266 179.794 177.584 -0.094 0.000 1.186 207 A CA 0.897 52.861 52.037 -0.121 0.000 0.616 207 A CB -0.726 18.213 19.000 -0.102 0.000 0.823 207 A HN 0.319 nan 8.150 nan 0.000 0.442 208 L N -0.714 120.483 121.223 -0.043 0.000 2.056 208 L HA -0.250 4.096 4.340 0.011 0.000 0.207 208 L C 2.955 179.812 176.870 -0.022 0.000 1.078 208 L CA 1.555 56.393 54.840 -0.005 0.000 0.749 208 L CB -0.542 41.562 42.059 0.075 0.000 0.901 208 L HN 0.493 nan 8.230 nan 0.000 0.433 209 Q N -0.526 119.272 119.800 -0.004 0.000 2.030 209 Q HA -0.280 4.067 4.340 0.011 0.000 0.204 209 Q C 2.221 178.110 176.000 -0.184 0.000 0.986 209 Q CA 1.690 57.454 55.803 -0.066 0.000 0.843 209 Q CB -0.412 28.272 28.738 -0.090 0.000 0.904 209 Q HN 0.321 nan 8.270 nan 0.000 0.420 210 L N 0.786 121.895 121.223 -0.190 0.000 2.042 210 L HA -0.158 4.189 4.340 0.011 0.000 0.210 210 L C 2.165 178.891 176.870 -0.241 0.000 1.076 210 L CA 2.197 56.894 54.840 -0.238 0.000 0.749 210 L CB -0.892 41.030 42.059 -0.228 0.000 0.893 210 L HN 0.155 nan 8.230 nan 0.000 0.432 211 A N -1.157 121.553 122.820 -0.183 0.000 1.877 211 A HA -0.139 4.188 4.320 0.011 0.000 0.216 211 A C 2.255 179.750 177.584 -0.149 0.000 1.186 211 A CA 2.045 53.987 52.037 -0.159 0.000 0.620 211 A CB -1.133 17.806 19.000 -0.101 0.000 0.822 211 A HN 0.306 nan 8.150 nan 0.000 0.443 212 V N -0.188 119.643 119.914 -0.139 0.000 2.407 212 V HA -0.219 3.907 4.120 0.011 0.000 0.248 212 V C 3.015 178.987 176.094 -0.202 0.000 1.055 212 V CA 1.908 64.140 62.300 -0.113 0.000 1.049 212 V CB -1.171 30.611 31.823 -0.069 0.000 0.662 212 V HN 0.621 nan 8.190 nan 0.000 0.455 213 A N 0.780 123.332 122.820 -0.446 0.000 1.873 213 A HA -0.192 4.135 4.320 0.011 0.000 0.215 213 A C 2.491 179.856 177.584 -0.365 0.000 1.186 213 A CA 2.369 53.885 52.037 -0.868 0.000 0.616 213 A CB -0.917 17.419 19.000 -1.107 0.000 0.823 213 A HN 0.613 nan 8.150 nan 0.000 0.442 214 T N -4.373 110.020 114.554 -0.267 0.000 2.985 214 T HA 0.340 4.696 4.350 0.011 0.000 0.266 214 T C 1.596 176.237 174.700 -0.098 0.000 1.076 214 T CA 1.345 63.344 62.100 -0.169 0.000 1.135 214 T CB -0.194 68.502 68.868 -0.287 0.000 0.890 214 T HN 1.741 nan 8.240 nan 0.000 0.480 215 G N 1.212 109.951 108.800 -0.101 0.000 2.176 215 G HA2 -0.204 3.762 3.960 0.011 0.000 0.253 215 G HA3 -0.204 3.762 3.960 0.011 0.000 0.253 215 G C 0.004 174.857 174.900 -0.078 0.000 0.979 215 G CA 0.040 45.111 45.100 -0.047 0.000 0.641 215 G HN 0.648 nan 8.290 nan 0.000 0.530 216 L N 1.735 122.867 121.223 -0.152 0.000 2.540 216 L HA 0.454 4.801 4.340 0.011 0.000 0.276 216 L C 1.165 177.965 176.870 -0.117 0.000 1.212 216 L CA 0.904 55.637 54.840 -0.179 0.000 0.893 216 L CB 0.821 42.693 42.059 -0.312 0.000 1.138 216 L HN 0.603 nan 8.230 nan 0.000 0.491 217 S N 0.277 115.914 115.700 -0.105 0.000 2.819 217 S HA 0.460 4.936 4.470 0.011 0.000 0.299 217 S C -0.472 174.059 174.600 -0.115 0.000 1.192 217 S CA -0.997 57.165 58.200 -0.063 0.000 0.847 217 S CB 1.031 64.220 63.200 -0.019 0.000 1.224 217 S HN 0.747 nan 8.310 nan 0.000 0.537 221 T N 1.298 115.855 114.554 0.005 0.000 2.906 221 T HA 0.472 4.829 4.350 0.011 0.000 0.302 221 T C 0.043 174.753 174.700 0.018 0.000 1.002 221 T CA -0.393 61.707 62.100 -0.000 0.000 0.988 221 T CB 0.682 69.546 68.868 -0.008 0.000 0.972 221 T HN 0.172 nan 8.240 nan 0.000 0.447 222 I N 3.121 123.696 120.570 0.008 0.000 2.331 222 I HA 0.396 4.572 4.170 0.011 0.000 0.292 222 I C -0.171 175.823 176.117 -0.205 0.000 0.998 222 I CA -0.957 60.366 61.300 0.037 0.000 1.267 222 I CB 1.529 39.628 38.000 0.164 0.000 1.386 222 I HN 0.239 nan 8.210 nan 0.000 0.476 223 V N 5.798 125.609 119.914 -0.171 0.000 2.333 223 V HA 0.442 4.569 4.120 0.011 0.000 0.274 223 V C 0.641 176.573 176.094 -0.270 0.000 1.028 223 V CA -0.446 61.677 62.300 -0.295 0.000 0.851 223 V CB 1.212 32.921 31.823 -0.190 0.000 1.000 223 V HN 0.899 nan 8.190 nan 0.000 0.456 224 G N 3.665 112.210 108.800 -0.426 0.000 2.343 224 G HA2 0.565 4.532 3.960 0.011 0.000 0.319 224 G HA3 0.565 4.532 3.960 0.011 0.000 0.319 224 G C -0.171 174.682 174.900 -0.077 0.000 1.126 224 G CA -0.314 44.707 45.100 -0.132 0.000 0.889 224 G HN 1.008 nan 8.290 nan 0.000 0.457 230 H N 2.774 121.340 119.070 -0.841 0.000 2.610 230 H HA 0.392 4.954 4.556 0.011 0.000 0.336 230 H C 1.581 176.807 175.328 -0.169 0.000 1.087 230 H CA 0.212 55.905 56.048 -0.592 0.000 1.405 230 H CB 2.057 31.501 29.762 -0.530 0.000 1.460 230 H HN 0.315 nan 8.280 nan 0.000 0.538 231 S N 2.234 117.967 115.700 0.055 0.000 2.400 231 S HA -0.203 4.274 4.470 0.011 0.000 0.232 231 S C 2.111 176.741 174.600 0.050 0.000 1.025 231 S CA 0.861 59.114 58.200 0.089 0.000 0.993 231 S CB -0.180 63.035 63.200 0.025 0.000 0.808 231 S HN 0.656 nan 8.310 nan 0.000 0.478 232 A N 2.125 124.936 122.820 -0.016 0.000 1.835 232 A HA -0.097 4.229 4.320 0.011 0.000 0.215 232 A C 2.237 179.819 177.584 -0.004 0.000 1.199 232 A CA 1.892 53.862 52.037 -0.112 0.000 0.615 232 A CB -1.177 17.723 19.000 -0.167 0.000 0.838 232 A HN 0.571 nan 8.150 nan 0.000 0.444 233 E N -0.894 119.455 120.200 0.249 0.000 2.077 233 E HA -0.176 4.180 4.350 0.011 0.000 0.193 233 E C 1.661 178.385 176.600 0.207 0.000 0.989 233 E CA 1.386 58.000 56.400 0.357 0.000 0.800 233 E CB -0.508 29.412 29.700 0.366 0.000 0.746 233 E HN 0.475 nan 8.360 nan 0.000 0.452 234 F N 0.355 120.312 119.950 0.012 0.000 2.269 234 F HA 0.061 4.594 4.527 0.011 0.000 0.301 234 F C 2.000 177.791 175.800 -0.015 0.000 1.082 234 F CA 1.548 59.540 58.000 -0.014 0.000 1.360 234 F CB -0.613 38.417 39.000 0.050 0.000 1.041 234 F HN 0.144 nan 8.300 nan 0.000 0.512 235 G N 0.170 108.961 108.800 -0.015 0.000 2.422 235 G HA2 -0.219 3.747 3.960 0.011 0.000 0.218 235 G HA3 -0.219 3.747 3.960 0.011 0.000 0.218 235 G C 1.798 176.583 174.900 -0.192 0.000 1.146 235 G CA 0.949 45.973 45.100 -0.126 0.000 0.769 235 G HN 0.417 nan 8.290 nan 0.000 0.547 236 L N 0.161 121.295 121.223 -0.149 0.000 2.109 236 L HA -0.027 4.320 4.340 0.011 0.000 0.207 236 L C 2.964 179.729 176.870 -0.176 0.000 1.086 236 L CA 0.230 54.998 54.840 -0.119 0.000 0.760 236 L CB -0.249 41.836 42.059 0.043 0.000 0.910 236 L HN 0.079 nan 8.230 nan 0.000 0.437 237 V N -0.187 119.508 119.914 -0.366 0.000 2.343 237 V HA -0.280 3.846 4.120 0.011 0.000 0.247 237 V C 2.028 177.857 176.094 -0.442 0.000 1.051 237 V CA 1.955 63.844 62.300 -0.685 0.000 1.036 237 V CB -0.686 30.655 31.823 -0.803 0.000 0.654 237 V HN 0.479 nan 8.190 nan 0.000 0.451 238 N N -0.391 118.036 118.700 -0.454 0.000 2.585 238 N HA -0.030 4.716 4.740 0.011 0.000 0.188 238 N C 0.586 176.040 175.510 -0.093 0.000 1.102 238 N CA 0.456 53.369 53.050 -0.228 0.000 0.920 238 N CB -0.350 37.994 38.487 -0.240 0.000 0.963 238 N HN 0.437 nan 8.380 nan 0.000 0.447 242 T N 1.823 116.437 114.554 0.100 0.000 2.988 242 T HA 0.159 4.515 4.350 0.011 0.000 0.240 242 T C 1.485 176.249 174.700 0.106 0.000 1.014 242 T CA 1.934 64.073 62.100 0.065 0.000 1.155 242 T CB 0.839 69.709 68.868 0.004 0.000 0.872 242 T HN 1.097 nan 8.240 nan 0.000 0.440 243 V N -1.480 118.467 119.914 0.055 0.000 3.528 243 V HA 0.667 4.793 4.120 0.011 0.000 0.294 243 V C 1.342 177.312 176.094 -0.206 0.000 1.404 243 V CA 0.348 62.678 62.300 0.050 0.000 1.065 243 V CB -0.292 31.534 31.823 0.005 0.000 0.904 243 V HN 0.586 nan 8.190 nan 0.000 0.435 244 G N 2.331 110.819 108.800 -0.519 0.000 2.143 244 G HA2 -0.295 3.671 3.960 0.011 0.000 0.248 244 G HA3 -0.295 3.671 3.960 0.011 0.000 0.248 244 G C 0.121 174.698 174.900 -0.538 0.000 0.991 244 G CA 0.428 44.662 45.100 -1.442 0.000 0.689 244 G HN 1.009 nan 8.290 nan 0.000 0.522 245 N N 0.188 118.782 118.700 -0.178 0.000 2.317 245 N HA 0.312 5.059 4.740 0.011 0.000 0.245 245 N C -0.035 175.505 175.510 0.050 0.000 1.294 245 N CA 0.054 53.067 53.050 -0.062 0.000 0.924 245 N CB 1.003 39.459 38.487 -0.052 0.000 1.186 245 N HN 0.544 nan 8.380 nan 0.000 0.495 246 E N -0.825 119.396 120.200 0.035 0.000 2.191 246 E HA 0.198 4.554 4.350 0.011 0.000 0.274 246 E C -1.702 174.936 176.600 0.063 0.000 0.948 246 E CA -0.686 55.738 56.400 0.041 0.000 0.802 246 E CB 0.977 30.682 29.700 0.009 0.000 1.137 246 E HN 0.586 nan 8.360 nan 0.000 0.397 247 Y N 3.316 123.566 120.300 -0.084 0.000 2.376 247 Y HA 0.421 4.977 4.550 0.011 0.000 0.340 247 Y C -1.430 174.388 175.900 -0.137 0.000 0.965 247 Y CA -0.740 57.308 58.100 -0.086 0.000 1.078 247 Y CB 1.528 39.942 38.460 -0.076 0.000 1.193 247 Y HN 0.275 nan 8.280 nan 0.000 0.452 248 V N 7.373 126.872 119.914 -0.692 0.000 2.357 248 V HA 0.373 4.500 4.120 0.011 0.000 0.284 248 V C -0.167 175.526 176.094 -0.668 0.000 1.018 248 V CA -0.751 61.184 62.300 -0.608 0.000 0.841 248 V CB 0.820 32.270 31.823 -0.621 0.000 0.991 248 V HN 0.696 nan 8.190 nan 0.000 0.437 254 N N 6.107 124.327 118.700 -0.801 0.000 2.571 254 N HA 0.134 4.880 4.740 0.011 0.000 0.286 254 N C 0.650 175.702 175.510 -0.763 0.000 1.138 254 N CA -0.281 52.398 53.050 -0.619 0.000 0.859 254 N CB 1.521 39.834 38.487 -0.290 0.000 1.414 254 N HN 0.859 nan 8.380 nan 0.000 0.529 255 Q N 1.600 120.879 119.800 -0.869 0.000 2.096 255 Q HA -0.218 4.128 4.340 0.011 0.000 0.208 255 Q C 0.352 176.199 176.000 -0.256 0.000 0.993 255 Q CA 1.451 56.939 55.803 -0.526 0.000 0.862 255 Q CB -0.478 28.116 28.738 -0.239 0.000 0.915 255 Q HN 0.675 nan 8.270 nan 0.000 0.416 259 A N 0.304 123.103 122.820 -0.035 0.000 1.902 259 A HA -0.153 4.173 4.320 0.011 0.000 0.217 259 A C 1.924 179.651 177.584 0.238 0.000 1.181 259 A CA 2.100 54.175 52.037 0.065 0.000 0.623 259 A CB -0.555 18.214 19.000 -0.385 0.000 0.818 259 A HN 0.654 nan 8.150 nan 0.000 0.443 260 E N -0.255 120.072 120.200 0.212 0.000 2.072 260 E HA -0.145 4.212 4.350 0.011 0.000 0.190 260 E C 1.712 178.413 176.600 0.169 0.000 0.982 260 E CA 0.977 57.527 56.400 0.251 0.000 0.803 260 E CB -0.198 29.604 29.700 0.170 0.000 0.755 260 E HN 0.554 nan 8.360 nan 0.000 0.453 261 N N 1.032 119.812 118.700 0.132 0.000 2.166 261 N HA -0.121 4.626 4.740 0.011 0.000 0.186 261 N C 1.944 177.565 175.510 0.185 0.000 1.019 261 N CA 0.828 54.007 53.050 0.214 0.000 0.856 261 N CB -0.169 38.420 38.487 0.171 0.000 0.993 261 N HN 0.199 nan 8.380 nan 0.000 0.426 262 I N 1.257 121.847 120.570 0.032 0.000 2.286 262 I HA -0.254 3.922 4.170 0.011 0.000 0.248 262 I C 2.511 178.666 176.117 0.064 0.000 1.115 262 I CA 1.143 62.393 61.300 -0.083 0.000 1.392 262 I CB -0.149 37.543 38.000 -0.513 0.000 1.065 262 I HN 0.247 nan 8.210 nan 0.000 0.418 263 E N 1.542 121.861 120.200 0.198 0.000 2.008 263 E HA -0.282 4.074 4.350 0.011 0.000 0.191 263 E C 2.271 178.927 176.600 0.094 0.000 0.986 263 E CA 1.267 57.820 56.400 0.255 0.000 0.807 263 E CB -0.068 29.837 29.700 0.342 0.000 0.766 263 E HN 0.231 nan 8.360 nan 0.000 0.450 264 K N -0.553 119.844 120.400 -0.005 0.000 2.059 264 K HA -0.213 4.113 4.320 0.011 0.000 0.212 264 K C 1.339 177.714 176.600 -0.375 0.000 1.050 264 K CA 1.901 58.041 56.287 -0.246 0.000 0.927 264 K CB -0.225 32.012 32.500 -0.439 0.000 0.714 264 K HN 0.268 nan 8.250 nan 0.000 0.447 265 Y N 0.549 120.839 120.300 -0.016 0.000 2.493 265 Y HA 0.230 4.787 4.550 0.011 0.000 0.275 265 Y C -0.287 175.564 175.900 -0.081 0.000 1.183 265 Y CA -0.124 57.945 58.100 -0.053 0.000 1.258 265 Y CB 0.304 38.725 38.460 -0.065 0.000 1.108 265 Y HN -0.020 nan 8.280 nan 0.000 0.521 266 K N 0.493 120.907 120.400 0.024 0.000 3.257 266 K HA -0.174 4.152 4.320 0.011 0.000 0.270 266 K C 0.638 177.249 176.600 0.017 0.000 0.984 266 K CA 0.389 56.650 56.287 -0.044 0.000 0.739 266 K CB -1.550 30.709 32.500 -0.403 0.000 1.351 266 K HN 0.562 nan 8.250 nan 0.000 0.463 267 G N 0.829 109.664 108.800 0.058 0.000 2.380 267 G HA2 0.145 4.112 3.960 0.011 0.000 0.242 267 G HA3 0.145 4.112 3.960 0.011 0.000 0.242 267 G C 1.081 176.028 174.900 0.078 0.000 1.298 267 G CA 0.209 45.328 45.100 0.031 0.000 0.878 267 G HN 0.394 nan 8.290 nan 0.000 0.542 268 T N -0.650 113.963 114.554 0.098 0.000 3.022 268 T HA 0.337 4.693 4.350 0.011 0.000 0.250 268 T C 0.098 174.912 174.700 0.191 0.000 1.060 268 T CA -0.010 62.178 62.100 0.148 0.000 1.013 268 T CB 0.041 68.990 68.868 0.135 0.000 0.982 268 T HN 0.448 nan 8.240 nan 0.000 0.508 269 F N 0.611 120.539 119.950 -0.037 0.000 2.650 269 F HA 0.624 5.157 4.527 0.010 0.000 0.310 269 F C -1.229 174.495 175.800 -0.126 0.000 1.112 269 F CA -0.528 57.433 58.000 -0.066 0.000 0.986 269 F CB 1.843 40.812 39.000 -0.052 0.000 1.285 269 F HN 0.055 nan 8.300 nan 0.000 0.440 270 S N 4.377 119.485 115.700 -0.987 0.000 2.615 270 S HA 0.776 5.252 4.470 0.011 0.000 0.269 270 S C -2.299 171.449 174.600 -1.420 0.000 1.161 270 S CA -0.437 57.264 58.200 -0.833 0.000 0.817 270 S CB 1.571 64.420 63.200 -0.586 0.000 1.131 270 S HN 1.018 nan 8.310 nan 0.000 0.467 271 W N 1.219 121.793 121.300 -1.209 0.000 3.146 271 W HA 0.805 5.471 4.660 0.010 0.000 0.319 271 W C -1.851 174.351 176.519 -0.529 0.000 1.258 271 W CA -0.624 56.092 57.345 -1.048 0.000 1.189 271 W CB 0.770 29.927 29.460 -0.504 0.000 1.412 271 W HN 1.177 nan 8.180 nan 0.000 0.567 272 A N 2.004 124.503 122.820 -0.536 0.000 2.612 272 A HA 0.668 4.994 4.320 0.011 0.000 0.293 272 A C -0.501 176.837 177.584 -0.412 0.000 1.075 272 A CA -0.344 51.276 52.037 -0.696 0.000 0.680 272 A CB 0.948 19.810 19.000 -0.230 0.000 1.279 272 A HN 1.559 nan 8.150 nan 0.000 0.411 273 V N -0.823 118.740 119.914 -0.585 0.000 3.096 273 V HA 0.332 4.458 4.120 0.011 0.000 0.306 273 V C -1.675 174.170 176.094 -0.415 0.000 1.088 273 V CA -0.667 61.300 62.300 -0.556 0.000 1.129 273 V CB 0.133 31.464 31.823 -0.820 0.000 1.014 273 V HN 0.689 nan 8.190 nan 0.000 0.486 274 P HA -0.116 nan 4.420 nan 0.000 0.216 274 P C -1.279 176.001 177.300 -0.034 0.000 1.167 274 P CA 2.551 65.569 63.100 -0.138 0.000 0.914 274 P CB -1.185 30.488 31.700 -0.046 0.000 0.793 275 P HA -0.164 nan 4.420 nan 0.000 0.219 275 P C 1.212 178.484 177.300 -0.046 0.000 1.146 275 P CA 1.984 65.128 63.100 0.073 0.000 0.808 275 P CB -0.489 31.327 31.700 0.193 0.000 0.779 276 A N 0.002 122.696 122.820 -0.211 0.000 1.897 276 A HA -0.106 4.220 4.320 0.011 0.000 0.215 276 A C 2.187 179.713 177.584 -0.095 0.000 1.181 276 A CA 1.140 52.935 52.037 -0.404 0.000 0.620 276 A CB -1.534 16.899 19.000 -0.945 0.000 0.821 276 A HN 0.177 nan 8.150 nan 0.000 0.443 277 L N 1.090 122.273 121.223 -0.067 0.000 2.083 277 L HA -0.187 4.159 4.340 0.011 0.000 0.209 277 L C 1.978 178.844 176.870 -0.006 0.000 1.083 277 L CA 2.471 57.305 54.840 -0.011 0.000 0.752 277 L CB -0.894 41.168 42.059 0.005 0.000 0.899 277 L HN 0.581 nan 8.230 nan 0.000 0.433 278 N N -0.642 118.064 118.700 0.009 0.000 2.166 278 N HA -0.165 4.582 4.740 0.011 0.000 0.186 278 N C 1.721 177.258 175.510 0.045 0.000 1.019 278 N CA 1.744 54.808 53.050 0.023 0.000 0.856 278 N CB 0.081 38.591 38.487 0.039 0.000 0.993 278 N HN 0.350 nan 8.380 nan 0.000 0.426 279 V N 1.572 121.537 119.914 0.085 0.000 2.427 279 V HA -0.181 3.946 4.120 0.011 0.000 0.248 279 V C 2.474 178.636 176.094 0.114 0.000 1.051 279 V CA 1.035 63.411 62.300 0.127 0.000 1.048 279 V CB -0.492 31.470 31.823 0.231 0.000 0.666 279 V HN 0.311 nan 8.190 nan 0.000 0.456 280 L N -0.074 121.233 121.223 0.140 0.000 2.027 280 L HA -0.080 4.266 4.340 0.011 0.000 0.206 280 L C 2.340 179.207 176.870 -0.005 0.000 1.074 280 L CA 1.900 56.778 54.840 0.063 0.000 0.745 280 L CB -0.591 41.502 42.059 0.056 0.000 0.898 280 L HN 0.099 nan 8.230 nan 0.000 0.433 281 V N 0.660 120.562 119.914 -0.020 0.000 2.343 281 V HA -0.278 3.849 4.120 0.011 0.000 0.247 281 V C 2.401 178.482 176.094 -0.022 0.000 1.051 281 V CA 1.983 64.260 62.300 -0.039 0.000 1.036 281 V CB -0.941 30.856 31.823 -0.044 0.000 0.654 281 V HN 0.548 nan 8.190 nan 0.000 0.451 282 N N -0.182 118.517 118.700 -0.001 0.000 2.244 282 N HA -0.121 4.626 4.740 0.011 0.000 0.183 282 N C 1.845 177.357 175.510 0.004 0.000 1.016 282 N CA 1.750 54.802 53.050 0.004 0.000 0.866 282 N CB -0.357 38.141 38.487 0.017 0.000 0.980 282 N HN 0.443 nan 8.380 nan 0.000 0.430 283 T N 1.314 115.871 114.554 0.005 0.000 2.942 283 T HA 0.133 4.490 4.350 0.011 0.000 0.265 283 T C 2.064 176.769 174.700 0.010 0.000 1.062 283 T CA 0.316 62.420 62.100 0.007 0.000 1.139 283 T CB 0.124 68.991 68.868 -0.001 0.000 0.883 283 T HN 0.130 nan 8.240 nan 0.000 0.468 284 L N 0.640 121.853 121.223 -0.017 0.000 2.131 284 L HA 0.043 4.389 4.340 0.011 0.000 0.206 284 L C 2.729 179.592 176.870 -0.012 0.000 1.087 284 L CA 1.153 55.979 54.840 -0.023 0.000 0.767 284 L CB -0.417 41.576 42.059 -0.111 0.000 0.917 284 L HN 0.309 nan 8.230 nan 0.000 0.441 285 E N 0.443 120.631 120.200 -0.021 0.000 2.077 285 E HA -0.226 4.131 4.350 0.011 0.000 0.193 285 E C 2.167 178.761 176.600 -0.010 0.000 0.989 285 E CA 1.698 58.086 56.400 -0.020 0.000 0.800 285 E CB 0.145 29.833 29.700 -0.019 0.000 0.746 285 E HN 0.474 nan 8.360 nan 0.000 0.452 286 S N -0.323 115.375 115.700 -0.002 0.000 2.486 286 S HA 0.045 4.522 4.470 0.011 0.000 0.220 286 S C 1.149 175.751 174.600 0.002 0.000 1.011 286 S CA 0.102 58.302 58.200 -0.001 0.000 0.921 286 S CB 0.226 63.427 63.200 0.002 0.000 0.785 286 S HN 0.127 nan 8.310 nan 0.000 0.517 287 S N 1.826 117.535 115.700 0.016 0.000 2.584 287 S HA 0.226 4.702 4.470 0.011 0.000 0.270 287 S C 0.583 175.180 174.600 -0.005 0.000 1.346 287 S CA -0.246 57.967 58.200 0.021 0.000 1.018 287 S CB 0.492 63.740 63.200 0.080 0.000 0.899 287 S HN 0.526 nan 8.310 nan 0.000 0.542 288 N N 1.447 120.129 118.700 -0.029 0.000 2.187 288 N HA 0.193 4.939 4.740 0.011 0.000 0.212 288 N C -0.325 175.126 175.510 -0.099 0.000 1.152 288 N CA -0.118 52.900 53.050 -0.053 0.000 0.872 288 N CB 0.161 38.619 38.487 -0.047 0.000 1.025 288 N HN 0.469 nan 8.380 nan 0.000 0.514 289 K N -0.557 119.762 120.400 -0.136 0.000 2.102 289 K HA 0.317 4.643 4.320 0.011 0.000 0.244 289 K C -0.480 175.880 176.600 -0.400 0.000 1.021 289 K CA -0.081 56.021 56.287 -0.307 0.000 0.913 289 K CB 0.898 33.122 32.500 -0.459 0.000 1.062 289 K HN -0.039 nan 8.250 nan 0.000 0.485 290 T N 1.183 115.417 114.554 -0.533 0.000 2.861 290 T HA 0.449 4.805 4.350 0.011 0.000 0.287 290 T C -1.263 173.086 174.700 -0.586 0.000 1.003 290 T CA -0.655 61.199 62.100 -0.409 0.000 0.977 290 T CB 0.435 69.171 68.868 -0.221 0.000 0.996 290 T HN 0.299 nan 8.240 nan 0.000 0.448 291 Y N 0.547 120.727 120.300 -0.200 0.000 2.598 291 Y HA 0.588 5.144 4.550 0.010 0.000 0.340 291 Y C -0.005 175.803 175.900 -0.153 0.000 1.038 291 Y CA -1.251 56.737 58.100 -0.186 0.000 1.100 291 Y CB 1.362 39.601 38.460 -0.370 0.000 1.281 291 Y HN 0.448 nan 8.280 nan 0.000 0.488 292 D N 0.539 121.063 120.400 0.207 0.000 2.438 292 D HA 0.191 4.837 4.640 0.011 0.000 0.257 292 D C -1.250 175.320 176.300 0.450 0.000 1.148 292 D CA -0.570 53.559 54.000 0.215 0.000 0.902 292 D CB 0.289 41.191 40.800 0.171 0.000 1.062 292 D HN 0.456 nan 8.370 nan 0.000 0.518 293 W N 2.584 123.953 121.300 0.115 0.000 2.937 293 W HA 0.146 4.812 4.660 0.009 0.000 0.435 293 W C 1.801 178.373 176.519 0.089 0.000 0.912 293 W CA -0.578 56.834 57.345 0.111 0.000 2.209 293 W CB -0.784 28.720 29.460 0.073 0.000 1.144 293 W HN 0.416 nan 8.180 nan 0.000 0.762 294 S N -1.161 114.689 115.700 0.250 0.000 2.465 294 S HA -0.241 4.235 4.470 0.011 0.000 0.241 294 S C 1.272 175.799 174.600 -0.121 0.000 1.000 294 S CA 1.159 59.374 58.200 0.026 0.000 0.964 294 S CB -0.592 62.549 63.200 -0.099 0.000 0.763 294 S HN 0.331 nan 8.310 nan 0.000 0.512 295 Y N 0.259 120.636 120.300 0.128 0.000 2.478 295 Y HA 0.484 5.039 4.550 0.008 0.000 0.261 295 Y C 0.720 176.672 175.900 0.087 0.000 1.127 295 Y CA -0.852 57.303 58.100 0.092 0.000 1.288 295 Y CB 0.129 38.633 38.460 0.074 0.000 1.084 295 Y HN 0.233 nan 8.280 nan 0.000 0.530 296 L N 1.702 123.053 121.223 0.213 0.000 2.456 296 L HA 0.085 4.432 4.340 0.011 0.000 0.277 296 L C 0.758 177.711 176.870 0.139 0.000 1.124 296 L CA 0.475 55.400 54.840 0.141 0.000 0.880 296 L CB 0.502 42.611 42.059 0.083 0.000 1.192 296 L HN 0.086 nan 8.230 nan 0.000 0.463 297 K N 3.058 123.538 120.400 0.134 0.000 2.202 297 K HA 0.240 4.566 4.320 0.011 0.000 0.201 297 K C -0.423 176.255 176.600 0.130 0.000 1.051 297 K CA 0.459 56.823 56.287 0.128 0.000 0.977 297 K CB 0.445 33.022 32.500 0.129 0.000 0.792 297 K HN 0.414 nan 8.250 nan 0.000 0.469 298 V N 1.112 121.098 119.914 0.121 0.000 2.733 298 V HA 0.291 4.417 4.120 0.011 0.000 0.306 298 V C -1.710 174.312 176.094 -0.120 0.000 1.084 298 V CA -0.919 61.426 62.300 0.076 0.000 0.905 298 V CB 1.919 33.829 31.823 0.146 0.000 1.010 298 V HN 0.056 nan 8.190 nan 0.000 0.424 299 F N 3.981 123.837 119.950 -0.156 0.000 2.427 299 F HA 0.827 5.360 4.527 0.010 0.000 0.348 299 F C 0.336 176.060 175.800 -0.127 0.000 1.125 299 F CA -0.245 57.609 58.000 -0.242 0.000 0.989 299 F CB 1.128 40.059 39.000 -0.115 0.000 1.165 299 F HN 0.659 nan 8.300 nan 0.000 0.442 300 A N 3.340 125.878 122.820 -0.470 0.000 2.269 300 A HA 0.845 5.171 4.320 0.011 0.000 0.327 300 A C -0.433 177.212 177.584 0.102 0.000 1.112 300 A CA -0.222 51.729 52.037 -0.142 0.000 0.865 300 A CB 0.940 19.868 19.000 -0.120 0.000 1.227 300 A HN 0.731 nan 8.150 nan 0.000 0.498 301 T N -2.159 112.521 114.554 0.210 0.000 2.916 301 T HA 0.854 5.210 4.350 0.011 0.000 0.292 301 T C 0.032 174.869 174.700 0.229 0.000 1.055 301 T CA -0.093 62.185 62.100 0.298 0.000 1.009 301 T CB 1.817 70.876 68.868 0.318 0.000 1.118 301 T HN 1.777 nan 8.240 nan 0.000 0.497 302 G N -1.352 107.594 108.800 0.244 0.000 2.706 302 G HA2 0.717 4.683 3.960 0.011 0.000 0.307 302 G HA3 0.717 4.683 3.960 0.011 0.000 0.307 302 G C 0.306 175.200 174.900 -0.011 0.000 1.307 302 G CA -0.041 45.115 45.100 0.094 0.000 0.790 302 G HN 1.764 nan 8.290 nan 0.000 0.503 303 A N -1.728 121.079 122.820 -0.022 0.000 1.467 303 A HA -0.084 4.242 4.320 0.011 0.000 0.224 303 A C 0.527 178.298 177.584 0.313 0.000 0.419 303 A CA 2.799 54.849 52.037 0.021 0.000 1.100 303 A CB -2.322 16.511 19.000 -0.279 0.000 1.463 303 A HN 2.526 nan 8.150 nan 0.000 0.719 304 W N -3.288 118.114 121.300 0.170 0.000 3.213 304 W HA 0.711 5.378 4.660 0.011 0.000 0.318 304 W C -3.363 173.304 176.519 0.245 0.000 1.248 304 W CA -2.140 55.348 57.345 0.238 0.000 1.187 304 W CB -0.283 29.305 29.460 0.214 0.000 1.403 304 W HN 0.150 nan 8.180 nan 0.000 0.556 305 P HA -0.013 nan 4.420 nan 0.000 0.263 305 P C -0.379 177.102 177.300 0.302 0.000 1.175 305 P CA 0.182 63.498 63.100 0.360 0.000 0.761 305 P CB 0.762 32.659 31.700 0.328 0.000 0.794 306 V N 3.164 123.205 119.914 0.211 0.000 2.834 306 V HA 0.669 4.796 4.120 0.011 0.000 0.313 306 V C -0.107 176.052 176.094 0.108 0.000 1.060 306 V CA -0.838 61.552 62.300 0.150 0.000 0.989 306 V CB 1.460 33.342 31.823 0.098 0.000 1.041 306 V HN 0.666 nan 8.190 nan 0.000 0.459 307 A N 5.945 128.811 122.820 0.078 0.000 2.401 307 A HA 0.547 4.874 4.320 0.011 0.000 0.259 307 A C -1.742 175.847 177.584 0.009 0.000 1.103 307 A CA -1.032 51.035 52.037 0.051 0.000 0.789 307 A CB 0.230 19.258 19.000 0.047 0.000 1.035 307 A HN 0.793 nan 8.150 nan 0.000 0.491 308 P HA -0.131 nan 4.420 nan 0.000 0.218 308 P C 1.582 178.868 177.300 -0.024 0.000 1.149 308 P CA 1.936 65.031 63.100 -0.008 0.000 0.817 308 P CB 0.204 31.911 31.700 0.012 0.000 0.785 309 A N -0.603 122.211 122.820 -0.010 0.000 1.933 309 A HA -0.171 4.155 4.320 0.011 0.000 0.218 309 A C 2.080 179.647 177.584 -0.027 0.000 1.175 309 A CA 1.349 53.379 52.037 -0.013 0.000 0.628 309 A CB -1.560 17.439 19.000 -0.001 0.000 0.814 309 A HN 0.162 nan 8.150 nan 0.000 0.444 310 L N -0.189 121.014 121.223 -0.033 0.000 2.109 310 L HA -0.050 4.296 4.340 0.011 0.000 0.207 310 L C 2.336 179.151 176.870 -0.091 0.000 1.086 310 L CA 1.675 56.487 54.840 -0.047 0.000 0.760 310 L CB -0.481 41.559 42.059 -0.030 0.000 0.910 310 L HN 0.140 nan 8.230 nan 0.000 0.437 311 V N -0.214 119.614 119.914 -0.143 0.000 2.343 311 V HA -0.275 3.851 4.120 0.011 0.000 0.247 311 V C 2.485 178.516 176.094 -0.106 0.000 1.051 311 V CA 1.982 64.147 62.300 -0.225 0.000 1.036 311 V CB -0.660 30.943 31.823 -0.366 0.000 0.654 311 V HN 0.488 nan 8.190 nan 0.000 0.451 312 E N -0.015 120.147 120.200 -0.065 0.000 2.077 312 E HA -0.275 4.081 4.350 0.011 0.000 0.193 312 E C 2.289 178.871 176.600 -0.031 0.000 0.989 312 E CA 1.411 57.792 56.400 -0.032 0.000 0.800 312 E CB -0.177 29.511 29.700 -0.021 0.000 0.746 312 E HN 0.497 nan 8.360 nan 0.000 0.452 313 K N 0.651 121.028 120.400 -0.039 0.000 2.063 313 K HA -0.194 4.133 4.320 0.011 0.000 0.208 313 K C 2.203 178.776 176.600 -0.046 0.000 1.048 313 K CA 0.857 57.121 56.287 -0.038 0.000 0.928 313 K CB -0.094 32.384 32.500 -0.036 0.000 0.713 313 K HN 0.015 nan 8.250 nan 0.000 0.442 314 L N 1.268 122.458 121.223 -0.057 0.000 1.994 314 L HA -0.157 4.190 4.340 0.011 0.000 0.208 314 L C 1.855 178.715 176.870 -0.017 0.000 1.071 314 L CA 1.649 56.455 54.840 -0.057 0.000 0.745 314 L CB -0.446 41.559 42.059 -0.089 0.000 0.892 314 L HN 0.191 nan 8.230 nan 0.000 0.431 315 L N -0.353 120.872 121.223 0.003 0.000 2.127 315 L HA -0.234 4.112 4.340 0.011 0.000 0.211 315 L C 2.664 179.539 176.870 0.008 0.000 1.089 315 L CA 1.760 56.619 54.840 0.032 0.000 0.757 315 L CB -0.760 41.324 42.059 0.042 0.000 0.899 315 L HN 0.412 nan 8.230 nan 0.000 0.434 316 K N 0.904 121.297 120.400 -0.012 0.000 2.031 316 K HA -0.133 4.193 4.320 0.011 0.000 0.205 316 K C 2.180 178.755 176.600 -0.043 0.000 1.049 316 K CA 1.051 57.325 56.287 -0.022 0.000 0.939 316 K CB -0.019 32.467 32.500 -0.023 0.000 0.717 316 K HN 0.202 nan 8.250 nan 0.000 0.438 317 L N 0.714 121.901 121.223 -0.059 0.000 2.083 317 L HA -0.124 4.222 4.340 0.011 0.000 0.209 317 L C 2.594 179.373 176.870 -0.151 0.000 1.083 317 L CA 1.130 55.910 54.840 -0.099 0.000 0.752 317 L CB -0.459 41.534 42.059 -0.110 0.000 0.899 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 A N -0.173 122.575 122.820 -0.120 0.000 1.972 318 A HA -0.118 4.208 4.320 0.011 0.000 0.219 318 A C 2.439 179.970 177.584 -0.088 0.000 1.169 318 A CA 1.696 53.654 52.037 -0.131 0.000 0.635 318 A CB -0.491 18.558 19.000 0.082 0.000 0.810 318 A HN 0.411 nan 8.150 nan 0.000 0.446 319 A N -0.587 122.204 122.820 -0.049 0.000 1.975 319 A HA 0.042 4.369 4.320 0.011 0.000 0.215 319 A C 1.840 179.393 177.584 -0.052 0.000 1.170 319 A CA 1.158 53.175 52.037 -0.033 0.000 0.656 319 A CB -0.189 18.803 19.000 -0.013 0.000 0.821 319 A HN 0.573 nan 8.150 nan 0.000 0.449 320 E N -0.777 119.383 120.200 -0.066 0.000 2.276 320 E HA 0.041 4.398 4.350 0.011 0.000 0.193 320 E C 1.128 177.678 176.600 -0.083 0.000 0.983 320 E CA 0.600 56.962 56.400 -0.064 0.000 0.861 320 E CB 0.154 29.822 29.700 -0.054 0.000 0.817 320 E HN 0.456 nan 8.360 nan 0.000 0.485 321 K N -0.853 119.475 120.400 -0.121 0.000 2.481 321 K HA 0.198 4.524 4.320 0.011 0.000 0.210 321 K C 0.536 177.019 176.600 -0.196 0.000 1.161 321 K CA -0.015 56.192 56.287 -0.133 0.000 1.023 321 K CB 1.128 33.564 32.500 -0.107 0.000 0.971 321 K HN 0.007 nan 8.250 nan 0.000 0.577 322 C N 1.277 120.405 119.300 -0.288 0.000 2.994 322 C HA 0.219 4.685 4.460 0.011 0.000 0.284 322 C C 0.471 175.363 174.990 -0.162 0.000 1.404 322 C CA -0.667 58.090 59.018 -0.435 0.000 1.775 322 C CB -1.333 25.786 27.740 -1.034 0.000 2.458 322 C HN 0.596 nan 8.230 nan 0.000 0.593 323 N N 2.578 121.226 118.700 -0.086 0.000 2.725 323 N HA -0.243 4.504 4.740 0.011 0.000 0.251 323 N C -0.683 174.838 175.510 0.020 0.000 1.031 323 N CA 0.913 53.950 53.050 -0.023 0.000 0.720 323 N CB -1.293 37.192 38.487 -0.003 0.000 0.930 323 N HN 0.679 nan 8.380 nan 0.000 0.543 324 N N -0.541 118.173 118.700 0.023 0.000 2.751 324 N HA 0.325 5.071 4.740 0.011 0.000 0.234 324 N C -2.443 173.099 175.510 0.054 0.000 1.403 324 N CA -1.320 51.774 53.050 0.073 0.000 0.747 324 N CB 1.155 39.753 38.487 0.185 0.000 1.326 324 N HN 0.031 nan 8.380 nan 0.000 0.532 325 P HA 0.082 nan 4.420 nan 0.000 0.245 325 P C 0.216 177.538 177.300 0.036 0.000 1.212 325 P CA 0.423 63.537 63.100 0.024 0.000 0.774 325 P CB 0.434 32.140 31.700 0.010 0.000 0.999 326 R N -0.903 119.627 120.500 0.049 0.000 2.472 326 R HA 0.218 4.564 4.340 0.011 0.000 0.279 326 R C 0.539 176.886 176.300 0.078 0.000 0.953 326 R CA -0.719 55.414 56.100 0.054 0.000 1.088 326 R CB -0.074 30.252 30.300 0.042 0.000 1.197 326 R HN 0.090 nan 8.270 nan 0.000 0.536 327 L N 2.089 123.373 121.223 0.101 0.000 2.514 327 L HA 0.003 4.349 4.340 0.011 0.000 0.280 327 L C -0.241 176.705 176.870 0.127 0.000 1.223 327 L CA 0.822 55.742 54.840 0.133 0.000 0.864 327 L CB 0.310 42.476 42.059 0.178 0.000 1.118 327 L HN -0.036 nan 8.230 nan 0.000 0.494 328 R N 2.729 123.312 120.500 0.139 0.000 2.803 328 R HA 0.398 4.744 4.340 0.011 0.000 0.276 328 R C -1.152 175.262 176.300 0.190 0.000 0.978 328 R CA -0.900 55.287 56.100 0.145 0.000 0.939 328 R CB 1.343 31.712 30.300 0.116 0.000 1.179 328 R HN 0.815 nan 8.270 nan 0.000 0.472 329 H N 0.458 119.589 119.070 0.101 0.000 2.533 329 H HA 0.579 5.142 4.556 0.010 0.000 0.343 329 H C -0.806 174.587 175.328 0.107 0.000 1.160 329 H CA -0.313 55.803 56.048 0.113 0.000 1.218 329 H CB 1.165 30.990 29.762 0.105 0.000 1.566 329 H HN 0.465 nan 8.280 nan 0.000 0.522 330 N N 1.375 119.635 118.700 -0.732 0.000 2.927 330 N HA 0.218 4.965 4.740 0.011 0.000 0.248 330 N C -2.003 173.189 175.510 -0.531 0.000 1.443 330 N CA -0.596 52.181 53.050 -0.455 0.000 0.870 330 N CB 2.057 40.487 38.487 -0.094 0.000 1.444 330 N HN 0.832 nan 8.380 nan 0.000 0.519 331 Q N 0.740 120.421 119.800 -0.199 0.000 2.418 331 Q HA 0.646 4.992 4.340 0.011 0.000 0.282 331 Q C -1.357 174.645 176.000 0.003 0.000 1.044 331 Q CA -0.789 54.974 55.803 -0.065 0.000 0.813 331 Q CB 1.957 30.723 28.738 0.046 0.000 1.428 331 Q HN 0.525 nan 8.270 nan 0.000 0.402 332 I N 1.333 121.893 120.570 -0.016 0.000 2.474 332 I HA 0.542 4.719 4.170 0.011 0.000 0.294 332 I C -1.279 174.858 176.117 0.032 0.000 1.005 332 I CA -0.752 60.530 61.300 -0.030 0.000 1.113 332 I CB 1.355 39.253 38.000 -0.171 0.000 1.289 332 I HN 0.724 nan 8.210 nan 0.000 0.436 333 W N 5.738 126.969 121.300 -0.115 0.000 2.689 333 W HA 0.781 5.447 4.660 0.010 0.000 0.340 333 W C -0.199 176.233 176.519 -0.146 0.000 1.060 333 W CA -0.067 57.202 57.345 -0.127 0.000 1.218 333 W CB 1.900 31.295 29.460 -0.108 0.000 1.410 333 W HN 0.657 nan 8.180 nan 0.000 0.528 337 E N 2.240 122.120 120.200 -0.533 0.000 2.463 337 E HA 0.240 4.596 4.350 0.011 0.000 0.201 337 E C 1.411 177.648 176.600 -0.605 0.000 1.045 337 E CA 0.978 56.785 56.400 -0.989 0.000 0.872 337 E CB -0.100 28.472 29.700 -1.880 0.000 0.797 337 E HN 0.654 nan 8.360 nan 0.000 0.538 338 A N -1.286 121.302 122.820 -0.386 0.000 2.564 338 A HA 0.334 4.661 4.320 0.011 0.000 0.279 338 A C 0.822 178.282 177.584 -0.206 0.000 1.232 338 A CA 0.009 51.891 52.037 -0.257 0.000 0.950 338 A CB -0.296 18.562 19.000 -0.238 0.000 1.138 338 A HN 0.293 nan 8.150 nan 0.000 0.526 339 C N -1.536 117.653 119.300 -0.185 0.000 5.319 339 C HA -0.116 4.350 4.460 0.011 0.000 0.239 339 C C -1.709 173.203 174.990 -0.130 0.000 1.472 339 C CA 0.627 59.563 59.018 -0.136 0.000 1.403 339 C CB -2.140 25.515 27.740 -0.141 0.000 2.126 339 C HN 0.682 nan 8.230 nan 0.000 0.613 343 T N -1.395 113.266 114.554 0.178 0.000 2.916 343 T HA 0.792 5.148 4.350 0.011 0.000 0.292 343 T C -0.634 174.144 174.700 0.130 0.000 1.055 343 T CA -0.017 62.193 62.100 0.184 0.000 1.009 343 T CB 2.700 71.706 68.868 0.231 0.000 1.118 343 T HN 0.439 nan 8.240 nan 0.000 0.497 344 T N 0.737 115.381 114.554 0.150 0.000 2.786 344 T HA 0.380 4.736 4.350 0.011 0.000 0.316 344 T C -1.651 173.201 174.700 0.253 0.000 1.503 344 T CA -0.826 61.357 62.100 0.137 0.000 1.019 344 T CB 1.277 70.159 68.868 0.023 0.000 1.415 344 T HN 0.722 nan 8.240 nan 0.000 0.496 345 N N 3.712 122.551 118.700 0.231 0.000 2.488 345 N HA 0.333 5.079 4.740 0.011 0.000 0.274 345 N C -2.453 173.262 175.510 0.342 0.000 1.111 345 N CA -1.029 52.202 53.050 0.300 0.000 0.974 345 N CB 1.357 40.009 38.487 0.275 0.000 1.089 345 N HN 0.469 nan 8.380 nan 0.000 0.465 346 P HA 0.108 nan 4.420 nan 0.000 0.271 346 P C -1.810 175.625 177.300 0.224 0.000 1.218 346 P CA -1.096 62.170 63.100 0.278 0.000 0.780 346 P CB 0.638 32.298 31.700 -0.067 0.000 0.901 347 P HA -0.136 nan 4.420 nan 0.000 0.218 347 P C 1.704 179.079 177.300 0.126 0.000 1.146 347 P CA 1.141 64.330 63.100 0.148 0.000 0.813 347 P CB 0.118 31.897 31.700 0.132 0.000 0.778 348 L N -1.170 120.132 121.223 0.131 0.000 2.201 348 L HA -0.047 4.299 4.340 0.011 0.000 0.212 348 L C 1.257 178.199 176.870 0.120 0.000 1.105 348 L CA 1.199 56.113 54.840 0.124 0.000 0.775 348 L CB 0.037 42.180 42.059 0.140 0.000 0.913 348 L HN -0.133 nan 8.230 nan 0.000 0.440 349 R N -0.108 120.479 120.500 0.145 0.000 2.903 349 R HA 0.231 4.577 4.340 0.011 0.000 0.363 349 R C 0.939 177.283 176.300 0.073 0.000 1.161 349 R CA -0.110 56.041 56.100 0.085 0.000 1.109 349 R CB 0.145 30.534 30.300 0.148 0.000 1.399 349 R HN 0.307 nan 8.270 nan 0.000 0.587 350 L N 0.869 122.137 121.223 0.075 0.000 2.456 350 L HA -0.162 4.184 4.340 0.011 0.000 0.224 350 L C 1.710 178.603 176.870 0.038 0.000 1.148 350 L CA 1.230 56.115 54.840 0.075 0.000 0.825 350 L CB -0.172 41.937 42.059 0.082 0.000 0.937 350 L HN 0.271 nan 8.230 nan 0.000 0.450 351 D N -0.007 120.387 120.400 -0.009 0.000 2.310 351 D HA -0.192 4.454 4.640 0.011 0.000 0.212 351 D C 1.128 177.381 176.300 -0.079 0.000 0.965 351 D CA 0.827 54.804 54.000 -0.039 0.000 0.879 351 D CB -0.111 40.646 40.800 -0.072 0.000 0.921 351 D HN 0.238 nan 8.370 nan 0.000 0.510 352 K N 1.089 121.411 120.400 -0.129 0.000 2.500 352 K HA 0.082 4.408 4.320 0.011 0.000 0.206 352 K C 1.521 178.101 176.600 -0.033 0.000 1.034 352 K CA 0.069 56.235 56.287 -0.201 0.000 1.179 352 K CB 0.474 32.623 32.500 -0.585 0.000 0.884 352 K HN 0.192 nan 8.250 nan 0.000 0.493 353 S N 0.039 115.764 115.700 0.041 0.000 2.537 353 S HA -0.101 4.375 4.470 0.011 0.000 0.240 353 S C 1.610 176.300 174.600 0.151 0.000 0.981 353 S CA 1.355 59.618 58.200 0.106 0.000 0.948 353 S CB -0.497 62.805 63.200 0.170 0.000 0.759 353 S HN 0.335 nan 8.310 nan 0.000 0.531 354 T N -0.715 113.889 114.554 0.083 0.000 3.107 354 T HA 0.179 4.535 4.350 0.011 0.000 0.249 354 T C 0.865 175.556 174.700 -0.014 0.000 1.096 354 T CA 0.345 62.486 62.100 0.069 0.000 1.012 354 T CB -0.363 68.529 68.868 0.040 0.000 0.977 354 T HN 0.609 nan 8.240 nan 0.000 0.527 355 T N -0.570 113.942 114.554 -0.070 0.000 2.948 355 T HA 0.476 4.833 4.350 0.011 0.000 0.285 355 T C 0.342 175.010 174.700 -0.053 0.000 1.019 355 T CA -0.813 61.157 62.100 -0.215 0.000 1.013 355 T CB 1.647 70.317 68.868 -0.331 0.000 1.117 355 T HN -0.155 nan 8.240 nan 0.000 0.533 356 Q N 0.478 120.214 119.800 -0.107 0.000 2.373 356 Q HA 0.414 4.761 4.340 0.011 0.000 0.206 356 Q C 1.344 177.368 176.000 0.039 0.000 0.942 356 Q CA 0.856 56.643 55.803 -0.027 0.000 0.953 356 Q CB -0.598 28.021 28.738 -0.198 0.000 1.022 356 Q HN 1.184 nan 8.270 nan 0.000 0.502 357 G N -0.274 108.594 108.800 0.113 0.000 2.569 357 G HA2 -0.251 3.715 3.960 0.011 0.000 0.259 357 G HA3 -0.251 3.715 3.960 0.011 0.000 0.259 357 G C -0.235 174.576 174.900 -0.149 0.000 1.263 357 G CA -0.176 44.982 45.100 0.097 0.000 0.928 357 G HN 0.713 nan 8.290 nan 0.000 0.572 358 V N -3.221 116.593 119.914 -0.166 0.000 3.046 358 V HA 0.880 5.006 4.120 0.011 0.000 0.316 358 V C -2.198 173.956 176.094 0.100 0.000 1.104 358 V CA -1.686 60.518 62.300 -0.159 0.000 1.006 358 V CB 1.649 33.247 31.823 -0.376 0.000 1.058 358 V HN 0.800 nan 8.190 nan 0.000 0.440 362 D N 0.638 121.135 120.400 0.161 0.000 3.059 362 D HA -0.169 4.477 4.640 0.011 0.000 0.220 362 D C -0.253 176.098 176.300 0.084 0.000 1.169 362 D CA 1.168 55.252 54.000 0.140 0.000 0.902 362 D CB -0.861 40.074 40.800 0.225 0.000 1.116 362 D HN 0.541 nan 8.370 nan 0.000 0.417 363 I N 0.957 121.581 120.570 0.090 0.000 2.359 363 I HA 0.199 4.376 4.170 0.011 0.000 0.294 363 I C 0.566 176.758 176.117 0.126 0.000 0.987 363 I CA -0.480 60.870 61.300 0.083 0.000 1.225 363 I CB 1.793 39.842 38.000 0.082 0.000 1.366 363 I HN -0.127 nan 8.210 nan 0.000 0.466 364 E N 7.553 127.847 120.200 0.156 0.000 2.145 364 E HA 0.512 4.869 4.350 0.011 0.000 0.270 364 E C -1.699 175.108 176.600 0.345 0.000 0.906 364 E CA -0.664 55.887 56.400 0.251 0.000 0.761 364 E CB 1.774 31.673 29.700 0.331 0.000 1.116 364 E HN 0.536 nan 8.360 nan 0.000 0.408 365 L N 4.395 125.762 121.223 0.240 0.000 2.346 365 L HA 0.598 4.945 4.340 0.011 0.000 0.276 365 L C -1.273 175.644 176.870 0.077 0.000 1.006 365 L CA -0.513 54.442 54.840 0.192 0.000 0.817 365 L CB 1.101 43.245 42.059 0.140 0.000 1.272 365 L HN 0.553 nan 8.230 nan 0.000 0.421 366 K N 3.361 123.747 120.400 -0.023 0.000 2.443 366 K HA 0.627 4.953 4.320 0.011 0.000 0.251 366 K C -1.601 174.880 176.600 -0.199 0.000 0.972 366 K CA -0.867 55.313 56.287 -0.178 0.000 0.833 366 K CB 2.771 35.011 32.500 -0.434 0.000 1.317 366 K HN 0.292 nan 8.250 nan 0.000 0.441 367 V N 2.942 122.742 119.914 -0.191 0.000 2.370 367 V HA 0.327 4.454 4.120 0.011 0.000 0.283 367 V C -0.612 175.333 176.094 -0.248 0.000 1.023 367 V CA -0.781 61.423 62.300 -0.159 0.000 0.857 367 V CB 1.053 32.839 31.823 -0.061 0.000 0.985 367 V HN 0.534 nan 8.190 nan 0.000 0.443 368 I N 3.797 124.188 120.570 -0.298 0.000 2.412 368 I HA 0.338 4.515 4.170 0.011 0.000 0.296 368 I C 0.674 176.692 176.117 -0.166 0.000 0.987 368 I CA 0.304 61.393 61.300 -0.352 0.000 1.180 368 I CB 1.950 39.583 38.000 -0.612 0.000 1.340 368 I HN 0.663 nan 8.210 nan 0.000 0.455 369 S N 5.760 121.398 115.700 -0.102 0.000 2.537 369 S HA 0.148 4.625 4.470 0.011 0.000 0.286 369 S C 1.216 175.807 174.600 -0.015 0.000 1.299 369 S CA -0.147 58.031 58.200 -0.037 0.000 1.067 369 S CB 0.238 63.434 63.200 -0.006 0.000 0.864 369 S HN 0.532 nan 8.310 nan 0.000 0.494 370 L N 3.910 125.129 121.223 -0.007 0.000 2.478 370 L HA 0.071 4.417 4.340 0.011 0.000 0.223 370 L C 2.284 179.166 176.870 0.019 0.000 1.140 370 L CA 0.691 55.535 54.840 0.006 0.000 0.842 370 L CB -0.358 41.704 42.059 0.005 0.000 0.953 370 L HN 0.707 nan 8.230 nan 0.000 0.452 371 E N 0.761 120.973 120.200 0.019 0.000 2.057 371 E HA -0.138 4.218 4.350 0.011 0.000 0.190 371 E C 0.808 177.431 176.600 0.038 0.000 0.969 371 E CA 1.376 57.790 56.400 0.024 0.000 0.812 371 E CB 0.207 29.917 29.700 0.016 0.000 0.777 371 E HN 0.593 nan 8.360 nan 0.000 0.455 372 D N -2.405 118.023 120.400 0.046 0.000 2.520 372 D HA 0.165 4.811 4.640 0.011 0.000 0.223 372 D C 1.031 177.393 176.300 0.103 0.000 1.186 372 D CA 0.409 54.448 54.000 0.065 0.000 0.821 372 D CB 0.850 41.683 40.800 0.055 0.000 1.072 372 D HN 0.202 nan 8.370 nan 0.000 0.518 373 G N 1.363 110.226 108.800 0.105 0.000 2.184 373 G HA2 -0.368 3.598 3.960 0.011 0.000 0.264 373 G HA3 -0.368 3.598 3.960 0.011 0.000 0.264 373 G C 0.422 175.455 174.900 0.223 0.000 0.975 373 G CA 0.288 45.498 45.100 0.184 0.000 0.642 373 G HN 0.755 nan 8.290 nan 0.000 0.536 374 R N 0.657 121.239 120.500 0.137 0.000 2.707 374 R HA 0.527 4.873 4.340 0.011 0.000 0.270 374 R C 0.228 176.547 176.300 0.031 0.000 1.083 374 R CA -0.001 56.181 56.100 0.137 0.000 1.182 374 R CB 0.724 31.077 30.300 0.087 0.000 1.084 374 R HN 0.350 nan 8.270 nan 0.000 0.528 375 E N 2.035 122.253 120.200 0.029 0.000 2.316 375 E HA 0.113 4.470 4.350 0.011 0.000 0.275 375 E C -0.655 175.912 176.600 -0.056 0.000 1.029 375 E CA -0.427 55.915 56.400 -0.096 0.000 0.871 375 E CB 0.700 30.360 29.700 -0.067 0.000 1.022 375 E HN 0.418 nan 8.360 nan 0.000 0.418 376 L N 3.071 124.245 121.223 -0.081 0.000 2.416 376 L HA 0.517 4.863 4.340 0.011 0.000 0.262 376 L C 0.957 177.811 176.870 -0.026 0.000 1.093 376 L CA -0.635 54.181 54.840 -0.042 0.000 0.801 376 L CB 1.266 43.301 42.059 -0.040 0.000 1.191 376 L HN 0.663 nan 8.230 nan 0.000 0.459 377 G N -0.110 108.684 108.800 -0.010 0.000 2.583 377 G HA2 0.479 4.445 3.960 0.011 0.000 0.280 377 G HA3 0.479 4.445 3.960 0.011 0.000 0.280 377 G C -0.520 174.390 174.900 0.018 0.000 1.376 377 G CA -0.645 44.458 45.100 0.004 0.000 1.043 377 G HN 0.285 nan 8.290 nan 0.000 0.538 378 V N 0.640 120.571 119.914 0.029 0.000 2.694 378 V HA 0.368 4.495 4.120 0.011 0.000 0.306 378 V C 1.740 177.847 176.094 0.022 0.000 1.054 378 V CA 1.791 64.122 62.300 0.052 0.000 1.161 378 V CB 0.420 32.276 31.823 0.055 0.000 0.916 378 V HN 1.859 nan 8.190 nan 0.000 0.490 379 G N 3.498 112.327 108.800 0.048 0.000 2.212 379 G HA2 -0.234 3.733 3.960 0.011 0.000 0.266 379 G HA3 -0.234 3.733 3.960 0.011 0.000 0.266 379 G C 0.036 174.805 174.900 -0.218 0.000 0.978 379 G CA 0.325 45.347 45.100 -0.131 0.000 0.632 379 G HN 0.743 nan 8.290 nan 0.000 0.537 380 E N 1.063 121.226 120.200 -0.061 0.000 2.174 380 E HA 0.540 4.896 4.350 0.011 0.000 0.282 380 E C -0.187 176.427 176.600 0.023 0.000 0.992 380 E CA -0.340 56.025 56.400 -0.059 0.000 0.803 380 E CB 1.366 31.045 29.700 -0.035 0.000 1.090 380 E HN 0.172 nan 8.360 nan 0.000 0.396 381 S N 1.419 117.121 115.700 0.003 0.000 2.565 381 S HA 0.646 5.122 4.470 0.011 0.000 0.276 381 S C 0.192 174.811 174.600 0.032 0.000 1.326 381 S CA -0.335 57.911 58.200 0.077 0.000 1.045 381 S CB 1.310 64.546 63.200 0.060 0.000 0.918 381 S HN 0.698 nan 8.310 nan 0.000 0.505 382 G N 1.011 109.832 108.800 0.034 0.000 2.441 382 G HA2 0.381 4.347 3.960 0.011 0.000 0.294 382 G HA3 0.381 4.347 3.960 0.011 0.000 0.294 382 G C -1.667 173.227 174.900 -0.010 0.000 1.393 382 G CA -0.891 44.206 45.100 -0.006 0.000 0.796 382 G HN 0.627 nan 8.290 nan 0.000 0.494 383 E N -0.243 119.933 120.200 -0.041 0.000 2.344 383 E HA 0.338 4.695 4.350 0.011 0.000 0.270 383 E C 0.004 176.560 176.600 -0.074 0.000 1.021 383 E CA -0.380 55.997 56.400 -0.039 0.000 0.887 383 E CB 0.479 30.143 29.700 -0.060 0.000 0.997 383 E HN 0.313 nan 8.360 nan 0.000 0.429 384 I N 5.176 125.740 120.570 -0.011 0.000 2.441 384 I HA 0.121 4.298 4.170 0.011 0.000 0.287 384 I C -0.111 176.008 176.117 0.002 0.000 1.049 384 I CA -0.499 60.802 61.300 0.002 0.000 1.381 384 I CB 0.953 38.999 38.000 0.077 0.000 1.409 384 I HN 0.331 nan 8.210 nan 0.000 0.523 385 V N 6.112 126.018 119.914 -0.014 0.000 2.735 385 V HA 0.763 4.889 4.120 0.011 0.000 0.310 385 V C -0.526 175.742 176.094 0.290 0.000 1.061 385 V CA -0.711 61.632 62.300 0.072 0.000 0.913 385 V CB 1.871 33.653 31.823 -0.068 0.000 1.005 385 V HN 0.675 nan 8.190 nan 0.000 0.428 386 I N 0.980 121.811 120.570 0.434 0.000 2.769 386 I HA 0.834 5.010 4.170 0.011 0.000 0.298 386 I C -0.713 175.604 176.117 0.333 0.000 1.128 386 I CA -1.025 60.539 61.300 0.439 0.000 1.031 386 I CB 2.370 40.562 38.000 0.320 0.000 1.235 386 I HN 0.940 nan 8.210 nan 0.000 0.423 387 R N 3.188 123.752 120.500 0.107 0.000 2.686 387 R HA 0.876 5.222 4.340 0.011 0.000 0.283 387 R C -0.928 175.325 176.300 -0.079 0.000 0.978 387 R CA -0.367 55.608 56.100 -0.208 0.000 0.897 387 R CB 2.401 32.133 30.300 -0.947 0.000 1.192 387 R HN 1.178 nan 8.270 nan 0.000 0.457 388 G N 2.680 111.433 108.800 -0.078 0.000 2.338 388 G HA2 0.174 4.141 3.960 0.011 0.000 0.295 388 G HA3 0.174 4.141 3.960 0.011 0.000 0.295 388 G C -2.636 172.212 174.900 -0.087 0.000 1.461 388 G CA -0.852 44.208 45.100 -0.067 0.000 0.817 388 G HN 0.400 nan 8.290 nan 0.000 0.556 389 P HA -0.041 nan 4.420 nan 0.000 0.226 389 P C 0.906 178.072 177.300 -0.224 0.000 1.153 389 P CA 0.953 63.960 63.100 -0.156 0.000 0.777 389 P CB 0.111 31.524 31.700 -0.479 0.000 0.794 390 N N -0.410 118.146 118.700 -0.240 0.000 2.336 390 N HA 0.003 4.749 4.740 0.011 0.000 0.189 390 N C 0.462 175.909 175.510 -0.104 0.000 1.113 390 N CA -0.039 52.887 53.050 -0.206 0.000 0.858 390 N CB -0.217 38.134 38.487 -0.227 0.000 0.970 390 N HN 0.054 nan 8.380 nan 0.000 0.471 391 I N 3.519 124.063 120.570 -0.044 0.000 2.533 391 I HA 0.066 4.242 4.170 0.011 0.000 0.284 391 I C 1.093 177.283 176.117 0.121 0.000 1.109 391 I CA -1.025 60.300 61.300 0.040 0.000 1.412 391 I CB -0.911 37.150 38.000 0.101 0.000 1.396 391 I HN 0.062 nan 8.210 nan 0.000 0.543 392 F N 5.364 125.181 119.950 -0.222 0.000 2.668 392 F HA -0.017 4.516 4.527 0.011 0.000 0.338 392 F C 1.458 177.207 175.800 -0.086 0.000 1.194 392 F CA -0.222 57.668 58.000 -0.184 0.000 1.385 392 F CB 0.560 39.385 39.000 -0.292 0.000 1.088 392 F HN 0.550 nan 8.300 nan 0.000 0.624 393 K N 1.056 121.334 120.400 -0.204 0.000 2.116 393 K HA 0.345 4.672 4.320 0.011 0.000 0.203 393 K C 0.536 176.828 176.600 -0.513 0.000 1.052 393 K CA 0.921 57.037 56.287 -0.285 0.000 0.952 393 K CB -0.232 32.208 32.500 -0.100 0.000 0.729 393 K HN 1.068 nan 8.250 nan 0.000 0.446 394 G N -1.131 107.257 108.800 -0.687 0.000 2.336 394 G HA2 0.098 4.064 3.960 0.011 0.000 0.300 394 G HA3 0.098 4.064 3.960 0.011 0.000 0.300 394 G C -1.898 172.965 174.900 -0.061 0.000 1.375 394 G CA -0.988 43.746 45.100 -0.610 0.000 0.885 394 G HN 0.034 nan 8.290 nan 0.000 0.599 395 Y N 0.187 120.655 120.300 0.280 0.000 2.309 395 Y HA 0.460 5.016 4.550 0.011 0.000 0.327 395 Y C 0.938 176.974 175.900 0.225 0.000 1.172 395 Y CA -0.510 57.763 58.100 0.288 0.000 1.280 395 Y CB 1.000 39.607 38.460 0.245 0.000 1.234 395 Y HN 0.594 nan 8.280 nan 0.000 0.512 396 W N 5.277 126.713 121.300 0.226 0.000 2.304 396 W HA 0.137 4.803 4.660 0.011 0.000 0.313 396 W C -0.319 176.303 176.519 0.170 0.000 1.323 396 W CA -0.857 56.588 57.345 0.167 0.000 1.223 396 W CB 0.565 30.103 29.460 0.131 0.000 1.237 396 W HN 0.570 nan 8.180 nan 0.000 0.535 397 K N 4.943 124.902 120.400 -0.735 0.000 3.278 397 K HA -0.228 4.098 4.320 0.011 0.000 0.270 397 K C -0.405 176.092 176.600 -0.173 0.000 0.955 397 K CA 0.699 56.637 56.287 -0.582 0.000 0.723 397 K CB -1.201 30.866 32.500 -0.722 0.000 1.382 397 K HN 0.540 nan 8.250 nan 0.000 0.461 398 R N 0.170 120.643 120.500 -0.045 0.000 2.627 398 R HA 0.125 4.471 4.340 0.011 0.000 0.251 398 R C 0.874 177.226 176.300 0.086 0.000 1.524 398 R CA -0.374 55.751 56.100 0.041 0.000 1.606 398 R CB 0.361 30.716 30.300 0.091 0.000 1.396 398 R HN 0.266 nan 8.270 nan 0.000 0.724 399 E N 1.224 121.446 120.200 0.036 0.000 2.065 399 E HA -0.287 4.069 4.350 0.011 0.000 0.201 399 E C 1.544 178.203 176.600 0.099 0.000 1.016 399 E CA 1.718 58.153 56.400 0.058 0.000 0.818 399 E CB 0.273 29.986 29.700 0.023 0.000 0.749 399 E HN 0.276 nan 8.360 nan 0.000 0.453 400 K N 0.927 121.374 120.400 0.077 0.000 1.987 400 K HA -0.261 4.065 4.320 0.011 0.000 0.216 400 K C 2.057 178.736 176.600 0.131 0.000 1.051 400 K CA 2.062 58.401 56.287 0.087 0.000 0.942 400 K CB -0.058 32.474 32.500 0.053 0.000 0.722 400 K HN -0.060 nan 8.250 nan 0.000 0.444 401 E N 0.637 120.915 120.200 0.130 0.000 2.130 401 E HA -0.178 4.178 4.350 0.011 0.000 0.196 401 E C 1.571 178.379 176.600 0.347 0.000 0.998 401 E CA 1.760 58.271 56.400 0.184 0.000 0.806 401 E CB -0.242 29.500 29.700 0.070 0.000 0.738 401 E HN 0.448 nan 8.360 nan 0.000 0.459 402 N N -0.036 118.895 118.700 0.386 0.000 2.519 402 N HA -0.121 4.626 4.740 0.011 0.000 0.186 402 N C 0.624 176.448 175.510 0.523 0.000 1.062 402 N CA 0.387 53.710 53.050 0.455 0.000 0.910 402 N CB 0.204 38.881 38.487 0.317 0.000 0.958 402 N HN 0.088 nan 8.380 nan 0.000 0.445 403 Q N -0.218 119.805 119.800 0.371 0.000 2.135 403 Q HA 0.144 4.491 4.340 0.011 0.000 0.231 403 Q C -0.071 176.122 176.000 0.321 0.000 0.817 403 Q CA 0.215 56.244 55.803 0.377 0.000 1.073 403 Q CB 0.966 29.842 28.738 0.230 0.000 1.176 403 Q HN 0.491 nan 8.270 nan 0.000 0.478 404 E N -0.620 119.727 120.200 0.244 0.000 2.639 404 E HA 0.051 4.408 4.350 0.011 0.000 0.225 404 E C 0.695 177.321 176.600 0.043 0.000 0.921 404 E CA 0.195 56.685 56.400 0.150 0.000 1.184 404 E CB 0.675 30.441 29.700 0.110 0.000 1.160 404 E HN 0.289 nan 8.360 nan 0.000 0.547 405 C N -0.096 119.113 119.300 -0.152 0.000 2.470 405 C HA 0.469 4.936 4.460 0.011 0.000 0.311 405 C C -0.049 174.563 174.990 -0.631 0.000 1.387 405 C CA -1.081 57.703 59.018 -0.390 0.000 1.783 405 C CB -2.129 25.426 27.740 -0.309 0.000 2.416 405 C HN 0.170 nan 8.230 nan 0.000 0.558 406 W N -1.025 120.395 121.300 0.200 0.000 2.799 406 W HA 0.593 5.259 4.660 0.010 0.000 0.349 406 W C -0.603 176.042 176.519 0.210 0.000 1.100 406 W CA -0.796 56.647 57.345 0.163 0.000 1.174 406 W CB 1.012 30.533 29.460 0.101 0.000 1.427 406 W HN 0.284 nan 8.180 nan 0.000 0.547 407 W N 2.666 124.093 121.300 0.213 0.000 3.042 407 W HA 0.507 5.174 4.660 0.011 0.000 0.337 407 W C -1.960 174.604 176.519 0.075 0.000 1.086 407 W CA -1.304 56.137 57.345 0.160 0.000 1.236 407 W CB 0.981 30.511 29.460 0.116 0.000 1.381 407 W HN 0.283 nan 8.180 nan 0.000 0.472 408 Y N 4.912 124.957 120.300 -0.426 0.000 2.409 408 Y HA 0.294 4.850 4.550 0.011 0.000 0.339 408 Y C 0.794 176.218 175.900 -0.794 0.000 1.033 408 Y CA -0.570 57.357 58.100 -0.289 0.000 1.094 408 Y CB 1.361 39.718 38.460 -0.172 0.000 1.210 408 Y HN 0.453 nan 8.280 nan 0.000 0.456 409 D N 0.119 120.441 120.400 -0.129 0.000 2.511 409 D HA 0.097 4.744 4.640 0.011 0.000 0.276 409 D C 0.681 176.961 176.300 -0.034 0.000 1.220 409 D CA -0.351 53.565 54.000 -0.141 0.000 1.077 409 D CB 0.538 41.485 40.800 0.244 0.000 1.126 409 D HN 0.486 nan 8.370 nan 0.000 0.583 410 E N -0.862 119.351 120.200 0.022 0.000 2.153 410 E HA -0.113 4.244 4.350 0.011 0.000 0.194 410 E C 1.186 177.809 176.600 0.038 0.000 0.988 410 E CA 1.311 57.725 56.400 0.023 0.000 0.811 410 E CB -0.042 29.685 29.700 0.045 0.000 0.746 410 E HN 0.403 nan 8.360 nan 0.000 0.466 411 K N -1.292 119.155 120.400 0.078 0.000 2.437 411 K HA 0.198 4.525 4.320 0.011 0.000 0.198 411 K C 0.671 177.314 176.600 0.072 0.000 1.024 411 K CA 0.467 56.796 56.287 0.070 0.000 1.148 411 K CB 0.645 33.197 32.500 0.087 0.000 0.860 411 K HN 0.224 nan 8.250 nan 0.000 0.515 412 G N 2.127 110.978 108.800 0.085 0.000 2.143 412 G HA2 -0.307 3.659 3.960 0.011 0.000 0.249 412 G HA3 -0.307 3.659 3.960 0.011 0.000 0.249 412 G C -0.174 174.866 174.900 0.233 0.000 0.981 412 G CA -0.181 44.977 45.100 0.097 0.000 0.665 412 G HN 0.297 nan 8.290 nan 0.000 0.528 413 R N 0.364 121.013 120.500 0.248 0.000 2.389 413 R HA 0.414 4.760 4.340 0.011 0.000 0.295 413 R C 0.490 176.912 176.300 0.204 0.000 1.075 413 R CA -0.275 55.941 56.100 0.194 0.000 1.005 413 R CB 0.847 31.247 30.300 0.166 0.000 0.987 413 R HN 0.237 nan 8.270 nan 0.000 0.452 414 K N 3.468 123.833 120.400 -0.058 0.000 2.258 414 K HA 0.213 4.539 4.320 0.011 0.000 0.284 414 K C -1.142 175.340 176.600 -0.197 0.000 1.051 414 K CA -0.119 55.966 56.287 -0.338 0.000 0.923 414 K CB 0.550 32.805 32.500 -0.409 0.000 1.046 414 K HN 0.307 nan 8.250 nan 0.000 0.474 415 F N 3.315 123.343 119.950 0.129 0.000 2.538 415 F HA 0.379 4.912 4.527 0.011 0.000 0.325 415 F C -0.308 175.793 175.800 0.503 0.000 1.066 415 F CA -1.044 57.164 58.000 0.346 0.000 0.946 415 F CB 1.153 40.398 39.000 0.409 0.000 1.199 415 F HN 0.404 nan 8.300 nan 0.000 0.473 416 F N 2.975 123.175 119.950 0.417 0.000 2.410 416 F HA 0.508 5.041 4.527 0.011 0.000 0.349 416 F C 0.039 175.902 175.800 0.106 0.000 1.117 416 F CA -1.005 57.096 58.000 0.167 0.000 1.104 416 F CB 0.710 39.789 39.000 0.132 0.000 1.122 416 F HN 0.343 nan 8.300 nan 0.000 0.483 417 R N 4.027 124.121 120.500 -0.676 0.000 2.248 417 R HA 0.117 4.464 4.340 0.011 0.000 0.337 417 R C 1.281 176.897 176.300 -1.140 0.000 1.085 417 R CA 0.583 56.321 56.100 -0.604 0.000 0.934 417 R CB 0.522 30.610 30.300 -0.354 0.000 1.034 417 R HN 0.886 nan 8.270 nan 0.000 0.465 418 T N -0.448 113.724 114.554 -0.636 0.000 2.995 418 T HA -0.011 4.345 4.350 0.011 0.000 0.269 418 T C 1.511 176.102 174.700 -0.181 0.000 1.091 418 T CA 0.730 62.600 62.100 -0.384 0.000 1.128 418 T CB 0.093 68.993 68.868 0.053 0.000 0.891 418 T HN 0.783 nan 8.240 nan 0.000 0.492 419 G N 1.176 109.889 108.800 -0.144 0.000 2.159 419 G HA2 -0.186 3.780 3.960 0.011 0.000 0.256 419 G HA3 -0.186 3.780 3.960 0.011 0.000 0.256 419 G C -0.424 174.531 174.900 0.093 0.000 0.977 419 G CA 0.159 45.242 45.100 -0.029 0.000 0.652 419 G HN 0.627 nan 8.290 nan 0.000 0.531 420 D N -0.067 120.426 120.400 0.157 0.000 2.248 420 D HA 0.575 5.221 4.640 0.011 0.000 0.246 420 D C 0.164 176.620 176.300 0.260 0.000 1.027 420 D CA -0.317 53.891 54.000 0.347 0.000 0.853 420 D CB 2.368 43.471 40.800 0.506 0.000 1.243 420 D HN 0.086 nan 8.370 nan 0.000 0.462 421 V N 0.793 120.860 119.914 0.256 0.000 2.532 421 V HA 0.870 4.997 4.120 0.011 0.000 0.295 421 V C 0.795 176.965 176.094 0.126 0.000 1.041 421 V CA -0.250 62.128 62.300 0.129 0.000 0.926 421 V CB 1.547 33.408 31.823 0.064 0.000 0.992 421 V HN 0.810 nan 8.190 nan 0.000 0.457 422 G N 2.760 111.613 108.800 0.089 0.000 2.430 422 G HA2 0.662 4.628 3.960 0.011 0.000 0.300 422 G HA3 0.662 4.628 3.960 0.011 0.000 0.300 422 G C -1.653 173.318 174.900 0.118 0.000 1.330 422 G CA -0.388 44.742 45.100 0.050 0.000 0.813 422 G HN 0.988 nan 8.290 nan 0.000 0.487 423 F N -1.581 118.367 119.950 -0.002 0.000 2.662 423 F HA 0.860 5.393 4.527 0.011 0.000 0.312 423 F C -1.117 174.697 175.800 0.023 0.000 1.113 423 F CA -1.668 56.321 58.000 -0.019 0.000 0.951 423 F CB 1.330 40.298 39.000 -0.054 0.000 1.344 423 F HN 0.449 nan 8.300 nan 0.000 0.462 424 I N 2.427 123.139 120.570 0.237 0.000 2.377 424 I HA 0.262 4.439 4.170 0.011 0.000 0.293 424 I C -0.639 175.661 176.117 0.305 0.000 0.987 424 I CA -0.711 60.693 61.300 0.173 0.000 1.185 424 I CB 1.443 39.505 38.000 0.104 0.000 1.341 424 I HN 0.742 nan 8.210 nan 0.000 0.455 425 D N 4.063 124.644 120.400 0.302 0.000 2.433 425 D HA 0.062 4.708 4.640 0.011 0.000 0.255 425 D C 0.669 177.096 176.300 0.213 0.000 1.226 425 D CA -0.356 53.809 54.000 0.276 0.000 1.015 425 D CB 0.572 41.537 40.800 0.276 0.000 1.091 425 D HN 0.501 nan 8.370 nan 0.000 0.527 426 E N -0.951 119.345 120.200 0.160 0.000 2.265 426 E HA -0.167 4.189 4.350 0.011 0.000 0.196 426 E C 1.076 177.789 176.600 0.188 0.000 0.996 426 E CA 0.940 57.422 56.400 0.136 0.000 0.832 426 E CB -0.007 29.747 29.700 0.091 0.000 0.756 426 E HN 0.527 nan 8.360 nan 0.000 0.491 427 E N -0.976 119.376 120.200 0.252 0.000 2.474 427 E HA 0.081 4.437 4.350 0.011 0.000 0.195 427 E C 0.869 177.788 176.600 0.531 0.000 1.039 427 E CA 0.265 56.894 56.400 0.383 0.000 0.881 427 E CB 0.823 30.655 29.700 0.220 0.000 0.970 427 E HN 0.320 nan 8.360 nan 0.000 0.486 428 G N 1.043 110.062 108.800 0.366 0.000 2.157 428 G HA2 -0.257 3.709 3.960 0.011 0.000 0.248 428 G HA3 -0.257 3.709 3.960 0.011 0.000 0.248 428 G C -0.146 174.816 174.900 0.104 0.000 0.979 428 G CA -0.334 44.883 45.100 0.195 0.000 0.650 428 G HN 0.136 nan 8.290 nan 0.000 0.529 429 F N -0.160 119.843 119.950 0.088 0.000 2.385 429 F HA 0.683 5.217 4.527 0.010 0.000 0.336 429 F C 0.634 176.445 175.800 0.019 0.000 1.100 429 F CA -1.376 56.648 58.000 0.039 0.000 1.116 429 F CB 1.348 40.356 39.000 0.013 0.000 1.166 429 F HN 0.091 nan 8.300 nan 0.000 0.511 430 L N 3.872 125.107 121.223 0.020 0.000 2.331 430 L HA 0.304 4.650 4.340 0.011 0.000 0.278 430 L C -0.965 175.744 176.870 -0.267 0.000 1.106 430 L CA -0.075 54.687 54.840 -0.129 0.000 0.824 430 L CB 0.077 41.983 42.059 -0.254 0.000 1.142 430 L HN 0.453 nan 8.230 nan 0.000 0.443 431 H N 5.257 124.018 119.070 -0.515 0.000 2.718 431 H HA 0.280 4.842 4.556 0.011 0.000 0.295 431 H C -1.052 174.003 175.328 -0.453 0.000 1.051 431 H CA -0.396 55.297 56.048 -0.592 0.000 1.260 431 H CB 0.674 29.701 29.762 -1.225 0.000 1.403 431 H HN 0.522 nan 8.280 nan 0.000 0.488 432 F N 2.790 122.506 119.950 -0.391 0.000 2.467 432 F HA 0.128 4.661 4.527 0.011 0.000 0.362 432 F C 0.769 176.505 175.800 -0.106 0.000 1.090 432 F CA 0.137 57.947 58.000 -0.318 0.000 1.202 432 F CB 0.780 39.548 39.000 -0.387 0.000 1.113 432 F HN 0.601 nan 8.300 nan 0.000 0.541 433 Q N 2.352 121.866 119.800 -0.475 0.000 2.388 433 Q HA 0.161 4.508 4.340 0.011 0.000 0.204 433 Q C -0.445 175.158 176.000 -0.662 0.000 0.946 433 Q CA 0.632 56.189 55.803 -0.411 0.000 0.880 433 Q CB 0.438 29.116 28.738 -0.100 0.000 0.997 433 Q HN 0.809 nan 8.270 nan 0.000 0.552 434 D N -1.866 118.110 120.400 -0.707 0.000 2.764 434 D HA 0.168 4.814 4.640 0.011 0.000 0.293 434 D C -1.355 174.918 176.300 -0.045 0.000 1.287 434 D CA -0.565 53.160 54.000 -0.459 0.000 0.768 434 D CB 1.086 41.771 40.800 -0.192 0.000 1.288 434 D HN -0.150 nan 8.370 nan 0.000 0.426 435 R N 0.112 120.687 120.500 0.125 0.000 2.546 435 R HA 0.615 4.961 4.340 0.011 0.000 0.266 435 R C -0.540 175.823 176.300 0.106 0.000 1.086 435 R CA -0.825 55.405 56.100 0.218 0.000 1.160 435 R CB 1.050 31.477 30.300 0.212 0.000 1.138 435 R HN 0.244 nan 8.270 nan 0.000 0.567 436 V N 1.912 121.883 119.914 0.094 0.000 2.432 436 V HA 0.254 4.381 4.120 0.011 0.000 0.275 436 V C 0.442 176.566 176.094 0.049 0.000 1.043 436 V CA -0.319 62.014 62.300 0.055 0.000 0.925 436 V CB 1.074 32.922 31.823 0.042 0.000 0.985 436 V HN 0.634 nan 8.190 nan 0.000 0.466 450 F N 2.062 122.031 119.950 0.030 0.000 2.206 450 F HA 0.096 4.629 4.527 0.011 0.000 0.298 450 F C 2.527 178.349 175.800 0.037 0.000 1.090 450 F CA 1.497 59.518 58.000 0.034 0.000 1.323 450 F CB -0.566 38.460 39.000 0.044 0.000 1.028 450 F HN 0.102 nan 8.300 nan 0.000 0.492 451 E N 0.439 120.769 120.200 0.217 0.000 2.085 451 E HA -0.205 4.151 4.350 0.011 0.000 0.194 451 E C 2.302 178.877 176.600 -0.043 0.000 0.994 451 E CA 1.192 57.703 56.400 0.185 0.000 0.801 451 E CB -0.450 29.377 29.700 0.211 0.000 0.743 451 E HN 0.398 nan 8.360 nan 0.000 0.453 452 L N 0.995 122.177 121.223 -0.068 0.000 2.083 452 L HA -0.207 4.139 4.340 0.011 0.000 0.209 452 L C 2.348 179.152 176.870 -0.109 0.000 1.083 452 L CA 1.243 55.997 54.840 -0.143 0.000 0.752 452 L CB -0.296 41.716 42.059 -0.078 0.000 0.899 452 L HN 0.140 nan 8.230 nan 0.000 0.433 453 E N 0.002 120.193 120.200 -0.016 0.000 2.047 453 E HA -0.200 4.156 4.350 0.011 0.000 0.191 453 E C 2.312 178.923 176.600 0.019 0.000 0.987 453 E CA 1.089 57.505 56.400 0.027 0.000 0.799 453 E CB -0.208 29.550 29.700 0.097 0.000 0.752 453 E HN 0.491 nan 8.360 nan 0.000 0.449 454 A N 1.547 124.393 122.820 0.042 0.000 1.940 454 A HA -0.187 4.139 4.320 0.011 0.000 0.219 454 A C 2.176 179.742 177.584 -0.029 0.000 1.176 454 A CA 1.162 53.253 52.037 0.091 0.000 0.631 454 A CB -0.486 18.656 19.000 0.237 0.000 0.814 454 A HN 0.222 nan 8.150 nan 0.000 0.446 455 L N -0.636 120.332 121.223 -0.425 0.000 1.988 455 L HA 0.080 4.427 4.340 0.011 0.000 0.207 455 L C 1.070 177.937 176.870 -0.004 0.000 1.071 455 L CA 1.151 55.585 54.840 -0.677 0.000 0.744 455 L CB -0.891 40.527 42.059 -1.068 0.000 0.893 455 L HN 0.247 nan 8.230 nan 0.000 0.433 459 H N 3.971 122.929 119.070 -0.186 0.000 2.975 459 H HA 0.006 4.568 4.556 0.011 0.000 0.303 459 H C 0.819 175.901 175.328 -0.410 0.000 1.023 459 H CA 1.111 56.788 56.048 -0.619 0.000 1.473 459 H CB 0.935 30.023 29.762 -1.124 0.000 1.498 459 H HN 0.379 nan 8.280 nan 0.000 0.549 460 E N 3.764 123.743 120.200 -0.368 0.000 2.187 460 E HA -0.225 4.131 4.350 0.011 0.000 0.199 460 E C 1.502 177.809 176.600 -0.488 0.000 1.004 460 E CA 1.387 57.613 56.400 -0.290 0.000 0.813 460 E CB -0.095 29.464 29.700 -0.235 0.000 0.736 460 E HN 0.554 nan 8.360 nan 0.000 0.468 461 A N 1.353 123.829 122.820 -0.572 0.000 2.206 461 A HA 0.157 4.484 4.320 0.011 0.000 0.211 461 A C 1.266 178.572 177.584 -0.463 0.000 1.158 461 A CA 0.164 51.592 52.037 -1.014 0.000 0.761 461 A CB -0.014 18.511 19.000 -0.791 0.000 0.801 461 A HN 0.118 nan 8.150 nan 0.000 0.473 465 V N 1.717 121.641 119.914 0.016 0.000 2.876 465 V HA 0.987 5.114 4.120 0.011 0.000 0.312 465 V C -1.406 174.723 176.094 0.058 0.000 1.085 465 V CA -0.084 62.234 62.300 0.031 0.000 0.945 465 V CB 1.657 33.488 31.823 0.014 0.000 1.017 465 V HN 0.902 nan 8.190 nan 0.000 0.428 466 A N 5.503 128.379 122.820 0.092 0.000 2.402 466 A HA 0.814 5.141 4.320 0.011 0.000 0.291 466 A C -1.418 176.259 177.584 0.156 0.000 1.051 466 A CA -0.446 51.647 52.037 0.094 0.000 0.716 466 A CB 1.765 20.788 19.000 0.038 0.000 1.223 466 A HN 1.018 nan 8.150 nan 0.000 0.425 467 V N 3.715 123.682 119.914 0.088 0.000 2.513 467 V HA 0.658 4.784 4.120 0.011 0.000 0.299 467 V C -0.157 175.958 176.094 0.035 0.000 1.035 467 V CA -0.259 62.087 62.300 0.077 0.000 0.889 467 V CB 1.445 33.267 31.823 -0.001 0.000 0.988 467 V HN 0.792 nan 8.190 nan 0.000 0.440 468 I N 1.719 122.341 120.570 0.087 0.000 3.074 468 I HA 0.657 4.834 4.170 0.011 0.000 0.310 468 I C 0.622 176.759 176.117 0.034 0.000 1.153 468 I CA -0.871 60.455 61.300 0.043 0.000 0.993 468 I CB 2.172 40.226 38.000 0.090 0.000 1.237 468 I HN 0.692 nan 8.210 nan 0.000 0.443 469 G N 1.321 110.124 108.800 0.005 0.000 2.539 469 G HA2 0.546 4.512 3.960 0.011 0.000 0.258 469 G HA3 0.546 4.512 3.960 0.011 0.000 0.258 469 G C -0.841 174.080 174.900 0.034 0.000 1.202 469 G CA 0.004 45.108 45.100 0.006 0.000 0.851 469 G HN 0.589 nan 8.290 nan 0.000 0.556 470 K N 1.396 121.815 120.400 0.032 0.000 2.729 470 K HA 0.314 4.640 4.320 0.011 0.000 0.269 470 K C -2.264 174.357 176.600 0.036 0.000 1.065 470 K CA -1.193 55.120 56.287 0.043 0.000 1.000 470 K CB 1.530 34.064 32.500 0.057 0.000 1.283 470 K HN 0.399 nan 8.250 nan 0.000 0.491 479 P HA 0.502 nan 4.420 nan 0.000 0.282 479 P C -1.241 176.072 177.300 0.021 0.000 1.249 479 P CA -0.575 62.532 63.100 0.010 0.000 0.806 479 P CB 2.159 33.855 31.700 -0.007 0.000 0.984 480 K N 1.293 121.703 120.400 0.017 0.000 2.443 480 K HA 0.677 5.004 4.320 0.011 0.000 0.252 480 K C -1.379 175.183 176.600 -0.065 0.000 0.933 480 K CA -0.768 55.494 56.287 -0.041 0.000 0.792 480 K CB 1.739 34.185 32.500 -0.090 0.000 1.185 480 K HN 0.513 nan 8.250 nan 0.000 0.425 481 A N 3.731 126.465 122.820 -0.143 0.000 2.317 481 A HA 0.681 5.007 4.320 0.011 0.000 0.327 481 A C -1.403 176.027 177.584 -0.257 0.000 1.178 481 A CA -0.606 51.382 52.037 -0.082 0.000 0.817 481 A CB 0.271 19.247 19.000 -0.041 0.000 1.189 481 A HN 0.585 nan 8.150 nan 0.000 0.489 482 F N 2.348 122.261 119.950 -0.062 0.000 2.347 482 F HA 0.507 5.041 4.527 0.011 0.000 0.366 482 F C 0.113 175.874 175.800 -0.066 0.000 1.107 482 F CA -0.286 57.672 58.000 -0.070 0.000 1.058 482 F CB 1.124 40.087 39.000 -0.061 0.000 1.236 482 F HN 0.327 nan 8.300 nan 0.000 0.456 483 I N 3.107 123.692 120.570 0.025 0.000 2.648 483 I HA 0.472 4.648 4.170 0.011 0.000 0.304 483 I C -0.679 175.429 176.117 -0.016 0.000 1.009 483 I CA -1.192 60.097 61.300 -0.018 0.000 1.114 483 I CB 2.141 40.082 38.000 -0.099 0.000 1.293 483 I HN 0.083 nan 8.210 nan 0.000 0.449 484 V N 6.411 126.310 119.914 -0.025 0.000 2.266 484 V HA 0.288 4.415 4.120 0.011 0.000 0.271 484 V C 0.202 176.271 176.094 -0.042 0.000 1.032 484 V CA -0.539 61.749 62.300 -0.020 0.000 0.806 484 V CB 0.692 32.512 31.823 -0.005 0.000 1.052 484 V HN 0.461 nan 8.190 nan 0.000 0.449 485 L N 3.845 125.040 121.223 -0.046 0.000 2.514 485 L HA 0.180 4.526 4.340 0.011 0.000 0.280 485 L C 0.833 177.704 176.870 0.001 0.000 1.223 485 L CA 0.098 54.911 54.840 -0.045 0.000 0.864 485 L CB 0.157 42.208 42.059 -0.014 0.000 1.118 485 L HN 0.500 nan 8.230 nan 0.000 0.494 486 K N 3.834 124.245 120.400 0.017 0.000 2.412 486 K HA 0.075 4.401 4.320 0.011 0.000 0.281 486 K C -1.564 175.112 176.600 0.128 0.000 1.027 486 K CA -1.337 54.997 56.287 0.079 0.000 0.989 486 K CB 0.407 32.984 32.500 0.129 0.000 0.935 486 K HN 0.292 nan 8.250 nan 0.000 0.475 487 P HA -0.270 nan 4.420 nan 0.000 0.219 487 P C 0.097 177.434 177.300 0.062 0.000 1.151 487 P CA 1.499 64.632 63.100 0.056 0.000 0.850 487 P CB 0.146 31.867 31.700 0.035 0.000 0.784 488 E N -2.970 117.286 120.200 0.092 0.000 2.409 488 E HA -0.148 4.208 4.350 0.011 0.000 0.198 488 E C 0.824 177.354 176.600 -0.115 0.000 1.024 488 E CA 0.783 57.185 56.400 0.003 0.000 0.861 488 E CB -0.371 29.335 29.700 0.011 0.000 0.788 488 E HN 0.481 nan 8.360 nan 0.000 0.521 489 Y N 0.043 120.333 120.300 -0.017 0.000 2.453 489 Y HA 0.224 4.780 4.550 0.011 0.000 0.247 489 Y C 0.439 176.322 175.900 -0.027 0.000 1.124 489 Y CA -0.548 57.539 58.100 -0.021 0.000 1.243 489 Y CB 0.512 38.957 38.460 -0.025 0.000 1.213 489 Y HN -0.242 nan 8.280 nan 0.000 0.523 490 R N 0.555 121.111 120.500 0.093 0.000 2.537 490 R HA 0.160 4.507 4.340 0.011 0.000 0.281 490 R C 1.335 177.648 176.300 0.020 0.000 0.988 490 R CA 1.383 57.509 56.100 0.043 0.000 1.077 490 R CB -0.182 30.133 30.300 0.024 0.000 0.932 490 R HN 0.571 nan 8.270 nan 0.000 0.409 491 G N 2.489 111.299 108.800 0.016 0.000 2.212 491 G HA2 -0.357 3.609 3.960 0.011 0.000 0.266 491 G HA3 -0.357 3.609 3.960 0.011 0.000 0.266 491 G C 0.778 175.684 174.900 0.010 0.000 0.978 491 G CA 0.627 45.731 45.100 0.007 0.000 0.632 491 G HN 0.624 nan 8.290 nan 0.000 0.537 492 K N -0.333 120.081 120.400 0.023 0.000 2.352 492 K HA 0.392 4.718 4.320 0.011 0.000 0.194 492 K C 0.690 177.327 176.600 0.061 0.000 1.038 492 K CA 1.118 57.420 56.287 0.026 0.000 1.023 492 K CB 1.084 33.579 32.500 -0.008 0.000 0.840 492 K HN 0.860 nan 8.250 nan 0.000 0.519 493 V N 0.686 120.637 119.914 0.062 0.000 2.569 493 V HA 0.282 4.408 4.120 0.011 0.000 0.301 493 V C -1.217 174.876 176.094 -0.003 0.000 1.044 493 V CA -1.356 60.966 62.300 0.037 0.000 0.874 493 V CB 1.364 33.201 31.823 0.024 0.000 1.002 493 V HN 0.106 nan 8.190 nan 0.000 0.424 494 D N 2.440 122.840 120.400 0.001 0.000 2.466 494 D HA 0.346 4.992 4.640 0.011 0.000 0.262 494 D C 0.762 177.055 176.300 -0.011 0.000 1.177 494 D CA -0.525 53.474 54.000 -0.001 0.000 1.035 494 D CB 0.879 41.687 40.800 0.014 0.000 1.105 494 D HN 0.584 nan 8.370 nan 0.000 0.551 495 E N -0.884 119.321 120.200 0.009 0.000 2.333 495 E HA -0.148 4.208 4.350 0.011 0.000 0.198 495 E C 1.256 177.881 176.600 0.042 0.000 1.007 495 E CA 0.588 57.004 56.400 0.027 0.000 0.845 495 E CB 0.041 29.797 29.700 0.093 0.000 0.766 495 E HN 0.418 nan 8.360 nan 0.000 0.507 496 E N 1.010 121.230 120.200 0.034 0.000 2.086 496 E HA -0.111 4.245 4.350 0.011 0.000 0.190 496 E C 1.569 178.196 176.600 0.046 0.000 0.975 496 E CA 0.584 57.003 56.400 0.032 0.000 0.813 496 E CB 0.044 29.758 29.700 0.023 0.000 0.768 496 E HN 0.261 nan 8.360 nan 0.000 0.457 497 D N 0.815 121.241 120.400 0.044 0.000 2.182 497 D HA -0.153 4.493 4.640 0.011 0.000 0.201 497 D C 1.903 178.268 176.300 0.108 0.000 0.986 497 D CA 0.654 54.699 54.000 0.075 0.000 0.847 497 D CB 0.087 40.922 40.800 0.058 0.000 0.942 497 D HN 0.172 nan 8.370 nan 0.000 0.467 498 I N 1.240 121.828 120.570 0.030 0.000 2.233 498 I HA -0.175 4.001 4.170 0.011 0.000 0.243 498 I C 2.488 178.696 176.117 0.153 0.000 1.093 498 I CA 0.488 61.808 61.300 0.035 0.000 1.380 498 I CB -0.849 37.093 38.000 -0.097 0.000 1.067 498 I HN -0.013 nan 8.210 nan 0.000 0.413 499 I N 1.256 121.881 120.570 0.091 0.000 2.151 499 I HA -0.292 3.884 4.170 0.011 0.000 0.243 499 I C 2.505 178.678 176.117 0.092 0.000 1.080 499 I CA 1.664 63.010 61.300 0.077 0.000 1.339 499 I CB -1.246 36.776 38.000 0.037 0.000 1.039 499 I HN 0.359 nan 8.210 nan 0.000 0.409 500 E N -0.589 119.675 120.200 0.106 0.000 2.077 500 E HA -0.272 4.084 4.350 0.011 0.000 0.193 500 E C 2.072 178.755 176.600 0.139 0.000 0.989 500 E CA 1.426 57.885 56.400 0.098 0.000 0.800 500 E CB -0.382 29.376 29.700 0.096 0.000 0.746 500 E HN 0.545 nan 8.360 nan 0.000 0.452 501 W N 1.492 122.805 121.300 0.022 0.000 2.318 501 W HA -0.256 4.411 4.660 0.011 0.000 0.313 501 W C 2.101 178.623 176.519 0.005 0.000 1.221 501 W CA 1.598 58.965 57.345 0.036 0.000 1.266 501 W CB -0.352 29.176 29.460 0.114 0.000 1.150 501 W HN -0.179 nan 8.180 nan 0.000 0.496 502 V N 1.315 121.323 119.914 0.156 0.000 2.427 502 V HA -0.267 3.859 4.120 0.011 0.000 0.248 502 V C 2.553 178.569 176.094 -0.129 0.000 1.051 502 V CA 1.985 64.249 62.300 -0.060 0.000 1.048 502 V CB -0.888 30.972 31.823 0.061 0.000 0.666 502 V HN 0.141 nan 8.190 nan 0.000 0.456 503 R N 0.389 120.856 120.500 -0.054 0.000 2.105 503 R HA -0.192 4.154 4.340 0.011 0.000 0.239 503 R C 2.000 178.241 176.300 -0.098 0.000 1.135 503 R CA 1.648 57.713 56.100 -0.057 0.000 0.967 503 R CB -0.316 29.970 30.300 -0.022 0.000 0.861 503 R HN 0.662 nan 8.270 nan 0.000 0.442 504 E N -0.359 119.756 120.200 -0.142 0.000 2.502 504 E HA -0.045 4.312 4.350 0.011 0.000 0.194 504 E C 1.319 177.778 176.600 -0.235 0.000 1.062 504 E CA 0.362 56.662 56.400 -0.167 0.000 0.867 504 E CB 0.253 29.855 29.700 -0.164 0.000 0.888 504 E HN 0.260 nan 8.360 nan 0.000 0.510 505 R N -0.239 120.087 120.500 -0.290 0.000 2.469 505 R HA 0.371 4.718 4.340 0.011 0.000 0.250 505 R C 0.298 176.498 176.300 -0.167 0.000 0.909 505 R CA -0.016 55.908 56.100 -0.294 0.000 1.050 505 R CB 1.288 31.273 30.300 -0.525 0.000 1.256 505 R HN 0.013 nan 8.270 nan 0.000 0.550 506 I N 0.737 121.222 120.570 -0.142 0.000 2.865 506 I HA 0.236 4.412 4.170 0.011 0.000 0.302 506 I C -0.072 176.020 176.117 -0.041 0.000 1.140 506 I CA -0.877 60.380 61.300 -0.071 0.000 1.021 506 I CB 2.148 40.095 38.000 -0.089 0.000 1.233 506 I HN 0.117 nan 8.210 nan 0.000 0.427 514 E N 3.092 123.287 120.200 -0.009 0.000 2.604 514 E HA 0.042 4.399 4.350 0.011 0.000 0.267 514 E C -0.157 176.437 176.600 -0.009 0.000 0.970 514 E CA 0.091 56.480 56.400 -0.019 0.000 0.956 514 E CB 0.730 30.420 29.700 -0.016 0.000 0.939 514 E HN -0.165 nan 8.360 nan 0.000 0.465 515 V N 3.523 123.433 119.914 -0.005 0.000 2.637 515 V HA -0.055 4.072 4.120 0.011 0.000 0.296 515 V C 1.242 177.347 176.094 0.017 0.000 1.046 515 V CA 0.056 62.360 62.300 0.007 0.000 1.066 515 V CB 1.038 32.868 31.823 0.012 0.000 0.968 515 V HN 0.773 nan 8.190 nan 0.000 0.483 516 E N 3.033 123.250 120.200 0.028 0.000 2.099 516 E HA 0.172 4.528 4.350 0.011 0.000 0.191 516 E C 0.139 176.778 176.600 0.065 0.000 0.962 516 E CA 0.808 57.221 56.400 0.023 0.000 0.826 516 E CB 0.486 30.197 29.700 0.018 0.000 0.788 516 E HN 0.615 nan 8.360 nan 0.000 0.461 517 F N 0.832 120.739 119.950 -0.072 0.000 2.540 517 F HA 0.364 4.897 4.527 0.011 0.000 0.317 517 F C -0.835 174.876 175.800 -0.148 0.000 1.104 517 F CA -0.990 56.951 58.000 -0.097 0.000 0.913 517 F CB 1.836 40.776 39.000 -0.099 0.000 1.170 517 F HN -0.347 nan 8.300 nan 0.000 0.450 518 V N 3.970 124.029 119.914 0.241 0.000 2.628 518 V HA 0.402 4.528 4.120 0.011 0.000 0.306 518 V C -0.879 175.026 176.094 -0.315 0.000 1.045 518 V CA -0.661 61.576 62.300 -0.104 0.000 0.905 518 V CB 1.866 33.669 31.823 -0.034 0.000 0.997 518 V HN 0.730 nan 8.190 nan 0.000 0.436 519 E N 2.563 122.507 120.200 -0.427 0.000 2.265 519 E HA 0.438 4.794 4.350 0.011 0.000 0.262 519 E C -1.086 175.367 176.600 -0.244 0.000 0.889 519 E CA -0.510 55.642 56.400 -0.414 0.000 0.789 519 E CB 1.710 31.046 29.700 -0.607 0.000 1.221 519 E HN 0.794 nan 8.360 nan 0.000 0.414 520 E N 2.920 123.033 120.200 -0.144 0.000 2.283 520 E HA 0.556 4.913 4.350 0.011 0.000 0.271 520 E C -0.727 175.852 176.600 -0.034 0.000 1.031 520 E CA -0.661 55.693 56.400 -0.076 0.000 0.868 520 E CB 1.184 30.843 29.700 -0.068 0.000 1.094 520 E HN 0.354 nan 8.360 nan 0.000 0.401 521 L N -1.245 119.976 121.223 -0.003 0.000 2.866 521 L HA 0.513 4.860 4.340 0.011 0.000 0.262 521 L C -2.968 173.910 176.870 0.013 0.000 0.986 521 L CA -2.051 52.796 54.840 0.013 0.000 0.925 521 L CB -0.352 41.733 42.059 0.042 0.000 1.484 521 L HN 0.275 nan 8.230 nan 0.000 0.414 522 P HA 0.000 nan 4.420 nan 0.000 0.216 522 P CA 0.000 63.104 63.100 0.007 0.000 0.800 522 P CB 0.000 31.703 31.700 0.004 0.000 0.726