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 1xp4_1_B DATA FIRST_RESID 25 DATA SEQUENCE FTIAAKHAIA VEANTGKILY EKDATQPVEI ASITKLITVY LVYEALENGS DATA SEQUENCE ITLSTPVDIS DYPYQLTTNS EASNIPXEAR NYTVEELLEA TLVSSANSAA DATA SEQUENCE IALAEKIAGS EKDFVDXXRA KLLEWGIQDA TVVNTTGLNN ETLGDNIYPG DATA SEQUENCE SKKDEENKLS AYDVAIVARN LIKKYPQVLE ITKKPSSTFA GXTITSTNYX DATA SEQUENCE LEGXPAYRGG FDGLKTGTTD KAGESFVGTT VEKGXRVITV VLNADHXXXX DATA SEQUENCE PYARFTATSS LXDYISSTFT LRKIVQQGDA YQDSXXXXXX XXXXXXIAVA DATA SEQUENCE PEDIYLIERV GNQSSQSVQF TPDXXXXXXX XXXXXVVGHL TYEDKDLIGQ DATA SEQUENCE GYITTERPSF EXVADKK 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 25 F HA 0.000 nan 4.527 nan 0.000 0.279 25 F C 0.000 175.703 175.800 -0.161 0.000 0.967 25 F CA 0.000 57.888 58.000 -0.187 0.000 1.383 25 F CB 0.000 38.721 39.000 -0.465 0.000 1.145 26 T N 7.694 121.630 114.554 -1.030 0.000 2.985 26 T HA 0.396 4.744 4.350 -0.004 0.000 0.315 26 T C -0.282 173.854 174.700 -0.940 0.000 1.001 26 T CA -0.391 61.198 62.100 -0.851 0.000 1.016 26 T CB 1.112 69.774 68.868 -0.343 0.000 0.993 26 T HN 0.751 nan 8.240 nan 0.000 0.454 27 I N 2.927 122.855 120.570 -1.070 0.000 2.815 27 I HA 0.210 4.378 4.170 -0.004 0.000 0.291 27 I C 0.867 176.866 176.117 -0.197 0.000 1.209 27 I CA 0.087 61.114 61.300 -0.456 0.000 1.431 27 I CB 0.451 38.366 38.000 -0.141 0.000 1.351 27 I HN 0.738 nan 8.210 nan 0.000 0.585 28 A N 7.529 130.296 122.820 -0.089 0.000 3.118 28 A HA 0.648 4.966 4.320 -0.004 0.000 0.256 28 A C 0.044 177.602 177.584 -0.043 0.000 1.667 28 A CA 0.354 52.355 52.037 -0.059 0.000 1.338 28 A CB -0.755 18.231 19.000 -0.024 0.000 1.127 28 A HN 0.875 nan 8.150 nan 0.000 0.634 29 A N 0.092 122.879 122.820 -0.056 0.000 2.612 29 A HA 0.624 4.942 4.320 -0.004 0.000 0.293 29 A C 0.593 178.111 177.584 -0.109 0.000 1.075 29 A CA -0.564 51.441 52.037 -0.053 0.000 0.680 29 A CB 0.752 19.748 19.000 -0.007 0.000 1.279 29 A HN 0.301 nan 8.150 nan 0.000 0.411 30 K N 0.118 120.416 120.400 -0.170 0.000 2.097 30 K HA -0.008 4.310 4.320 -0.004 0.000 0.205 30 K C -0.238 175.924 176.600 -0.731 0.000 1.050 30 K CA 1.196 57.218 56.287 -0.443 0.000 0.938 30 K CB -0.114 32.087 32.500 -0.499 0.000 0.718 30 K HN 0.709 nan 8.250 nan 0.000 0.442 31 H N -1.470 117.611 119.070 0.018 0.000 2.865 31 H HA 0.575 5.129 4.556 -0.003 0.000 0.362 31 H C -1.045 174.320 175.328 0.063 0.000 1.114 31 H CA -0.744 55.323 56.048 0.032 0.000 1.208 31 H CB 2.141 31.917 29.762 0.023 0.000 1.727 31 H HN 0.079 nan 8.280 nan 0.000 0.534 32 A N 2.342 125.279 122.820 0.196 0.000 2.599 32 A HA 0.778 5.096 4.320 -0.004 0.000 0.290 32 A C -1.493 176.213 177.584 0.203 0.000 1.101 32 A CA -0.663 51.501 52.037 0.211 0.000 0.674 32 A CB 2.353 21.520 19.000 0.278 0.000 1.277 32 A HN 0.651 nan 8.150 nan 0.000 0.419 33 I N -0.830 119.871 120.570 0.218 0.000 2.746 33 I HA 0.595 4.762 4.170 -0.004 0.000 0.290 33 I C -1.152 175.063 176.117 0.163 0.000 1.600 33 I CA -0.198 61.207 61.300 0.174 0.000 1.019 33 I CB 1.784 39.846 38.000 0.102 0.000 1.426 33 I HN 1.406 nan 8.210 nan 0.000 0.460 34 A N 6.671 129.590 122.820 0.164 0.000 2.393 34 A HA 0.872 5.189 4.320 -0.004 0.000 0.306 34 A C -1.340 176.240 177.584 -0.007 0.000 1.050 34 A CA -0.388 51.706 52.037 0.095 0.000 0.724 34 A CB 1.752 20.849 19.000 0.161 0.000 1.248 34 A HN 1.151 nan 8.150 nan 0.000 0.424 35 V N -0.746 119.129 119.914 -0.067 0.000 3.040 35 V HA 0.722 4.840 4.120 -0.004 0.000 0.312 35 V C -0.267 175.744 176.094 -0.139 0.000 1.115 35 V CA -0.868 61.353 62.300 -0.131 0.000 0.998 35 V CB 1.882 33.623 31.823 -0.137 0.000 1.042 35 V HN 0.898 nan 8.190 nan 0.000 0.433 36 E N 1.744 121.844 120.200 -0.165 0.000 2.223 36 E HA 0.443 4.791 4.350 -0.004 0.000 0.282 36 E C 1.098 177.637 176.600 -0.101 0.000 1.046 36 E CA 0.455 56.776 56.400 -0.131 0.000 0.857 36 E CB 1.779 31.406 29.700 -0.123 0.000 1.055 36 E HN 1.000 nan 8.360 nan 0.000 0.409 37 A N 5.265 128.027 122.820 -0.096 0.000 1.873 37 A HA -0.298 4.020 4.320 -0.004 0.000 0.218 37 A C 1.925 179.464 177.584 -0.075 0.000 1.193 37 A CA 2.203 54.185 52.037 -0.091 0.000 0.629 37 A CB -0.564 18.382 19.000 -0.091 0.000 0.826 37 A HN 0.740 nan 8.150 nan 0.000 0.447 38 N N -0.670 117.997 118.700 -0.055 0.000 2.142 38 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 38 N C 1.742 177.238 175.510 -0.023 0.000 1.023 38 N CA 2.591 55.617 53.050 -0.041 0.000 0.852 38 N CB -0.318 38.155 38.487 -0.024 0.000 0.998 38 N HN 0.568 nan 8.380 nan 0.000 0.424 39 T N -4.714 109.850 114.554 0.016 0.000 3.037 39 T HA 0.280 4.628 4.350 -0.004 0.000 0.251 39 T C 1.382 176.166 174.700 0.141 0.000 1.079 39 T CA 0.513 62.669 62.100 0.092 0.000 1.067 39 T CB -0.124 68.865 68.868 0.201 0.000 0.948 39 T HN 0.267 nan 8.240 nan 0.000 0.496 40 G N 1.951 110.763 108.800 0.021 0.000 2.153 40 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.252 40 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.252 40 G C -0.063 174.769 174.900 -0.113 0.000 0.994 40 G CA 0.372 45.459 45.100 -0.022 0.000 0.698 40 G HN 0.874 nan 8.290 nan 0.000 0.521 41 K N 0.679 120.909 120.400 -0.283 0.000 2.383 41 K HA 0.435 4.753 4.320 -0.004 0.000 0.286 41 K C 0.897 177.192 176.600 -0.509 0.000 1.051 41 K CA -0.733 55.042 56.287 -0.852 0.000 0.974 41 K CB 0.086 32.169 32.500 -0.696 0.000 0.968 41 K HN 0.288 nan 8.250 nan 0.000 0.475 42 I N 6.451 126.743 120.570 -0.464 0.000 2.598 42 I HA -0.089 4.079 4.170 -0.004 0.000 0.284 42 I C 1.032 177.001 176.117 -0.247 0.000 1.140 42 I CA 0.078 61.235 61.300 -0.239 0.000 1.420 42 I CB 0.559 38.487 38.000 -0.120 0.000 1.387 42 I HN 0.677 nan 8.210 nan 0.000 0.553 43 L N 6.669 127.772 121.223 -0.199 0.000 2.515 43 L HA 0.191 4.529 4.340 -0.004 0.000 0.223 43 L C -0.350 176.651 176.870 0.219 0.000 1.079 43 L CA 0.108 54.789 54.840 -0.264 0.000 0.857 43 L CB 0.186 41.973 42.059 -0.453 0.000 1.050 43 L HN 0.530 nan 8.230 nan 0.000 0.476 44 Y N 1.190 121.561 120.300 0.118 0.000 2.390 44 Y HA 0.341 4.888 4.550 -0.004 0.000 0.324 44 Y C -1.277 174.705 175.900 0.137 0.000 1.151 44 Y CA -1.231 57.007 58.100 0.229 0.000 1.053 44 Y CB 1.201 39.862 38.460 0.335 0.000 1.277 44 Y HN -0.049 nan 8.280 nan 0.000 0.432 45 E N 6.792 126.496 120.200 -0.827 0.000 2.256 45 E HA 0.459 4.807 4.350 -0.004 0.000 0.268 45 E C -1.927 174.364 176.600 -0.515 0.000 0.877 45 E CA -0.768 55.331 56.400 -0.501 0.000 0.757 45 E CB 2.417 32.011 29.700 -0.177 0.000 1.183 45 E HN 0.743 nan 8.360 nan 0.000 0.418 46 K N 2.472 122.760 120.400 -0.188 0.000 2.422 46 K HA 0.172 4.490 4.320 -0.004 0.000 0.251 46 K C -1.214 175.403 176.600 0.029 0.000 0.933 46 K CA -0.857 55.392 56.287 -0.062 0.000 0.798 46 K CB 1.250 33.769 32.500 0.032 0.000 1.238 46 K HN 0.648 nan 8.250 nan 0.000 0.428 47 D N 1.784 122.207 120.400 0.039 0.000 2.433 47 D HA -0.018 4.620 4.640 -0.004 0.000 0.274 47 D C -0.381 176.014 176.300 0.158 0.000 1.344 47 D CA 0.017 54.063 54.000 0.076 0.000 0.989 47 D CB 0.511 41.354 40.800 0.072 0.000 1.116 47 D HN 0.439 nan 8.370 nan 0.000 0.533 48 A N 2.727 125.592 122.820 0.076 0.000 3.113 48 A HA 0.434 4.752 4.320 -0.004 0.000 0.307 48 A C 0.881 178.496 177.584 0.052 0.000 1.025 48 A CA -0.310 51.779 52.037 0.087 0.000 1.012 48 A CB 0.093 19.162 19.000 0.114 0.000 1.085 48 A HN 0.566 nan 8.150 nan 0.000 0.519 49 T N -2.652 111.902 114.554 -0.000 0.000 3.010 49 T HA 0.129 4.477 4.350 -0.004 0.000 0.252 49 T C 0.845 175.518 174.700 -0.046 0.000 0.963 49 T CA 0.280 62.345 62.100 -0.057 0.000 0.952 49 T CB -0.424 68.383 68.868 -0.102 0.000 1.182 49 T HN 0.598 nan 8.240 nan 0.000 0.495 50 Q N 3.043 122.817 119.800 -0.043 0.000 2.286 50 Q HA 0.409 4.747 4.340 -0.004 0.000 0.257 50 Q C -3.019 172.912 176.000 -0.115 0.000 0.941 50 Q CA -2.009 53.756 55.803 -0.062 0.000 0.912 50 Q CB 0.655 29.371 28.738 -0.036 0.000 1.192 50 Q HN 0.039 nan 8.270 nan 0.000 0.410 51 P HA 0.029 nan 4.420 nan 0.000 0.271 51 P C -1.165 176.066 177.300 -0.116 0.000 1.233 51 P CA -0.157 62.894 63.100 -0.082 0.000 0.764 51 P CB 0.849 32.522 31.700 -0.044 0.000 0.825 52 V N 0.291 120.115 119.914 -0.149 0.000 3.040 52 V HA 0.564 4.682 4.120 -0.004 0.000 0.312 52 V C -0.213 175.835 176.094 -0.076 0.000 1.115 52 V CA -1.513 60.702 62.300 -0.141 0.000 0.998 52 V CB 1.842 33.500 31.823 -0.274 0.000 1.042 52 V HN 0.160 nan 8.190 nan 0.000 0.433 53 E N 1.742 121.918 120.200 -0.040 0.000 2.481 53 E HA 0.199 4.546 4.350 -0.004 0.000 0.263 53 E C 0.647 177.240 176.600 -0.012 0.000 0.992 53 E CA 1.051 57.441 56.400 -0.017 0.000 0.938 53 E CB 0.413 30.112 29.700 -0.003 0.000 0.933 53 E HN 0.797 nan 8.360 nan 0.000 0.453 54 I N -0.592 119.977 120.570 -0.002 0.000 4.327 54 I HA 0.493 4.661 4.170 -0.004 0.000 0.331 54 I C 0.992 177.119 176.117 0.016 0.000 1.348 54 I CA -0.022 61.282 61.300 0.007 0.000 1.152 54 I CB 0.072 38.077 38.000 0.008 0.000 1.151 54 I HN 0.509 nan 8.210 nan 0.000 0.410 55 A N 1.962 124.791 122.820 0.016 0.000 5.479 55 A HA -0.346 3.972 4.320 -0.004 0.000 0.301 55 A C 1.603 179.203 177.584 0.027 0.000 1.961 55 A CA 1.513 53.562 52.037 0.020 0.000 0.716 55 A CB -2.242 16.767 19.000 0.016 0.000 1.266 55 A HN 0.389 nan 8.150 nan 0.000 0.372 56 S N -0.578 115.139 115.700 0.029 0.000 2.493 56 S HA -0.066 4.402 4.470 -0.004 0.000 0.243 56 S C 1.587 176.214 174.600 0.046 0.000 0.991 56 S CA 1.597 59.818 58.200 0.035 0.000 0.957 56 S CB -0.631 62.588 63.200 0.033 0.000 0.756 56 S HN 0.580 nan 8.310 nan 0.000 0.521 57 I N 1.558 122.154 120.570 0.044 0.000 2.530 57 I HA -0.150 4.018 4.170 -0.004 0.000 0.257 57 I C 2.298 178.449 176.117 0.056 0.000 1.179 57 I CA 1.090 62.416 61.300 0.043 0.000 1.440 57 I CB -0.829 37.186 38.000 0.025 0.000 1.087 57 I HN 0.183 nan 8.210 nan 0.000 0.440 58 T N 0.331 114.919 114.554 0.056 0.000 2.737 58 T HA -0.254 4.094 4.350 -0.004 0.000 0.269 58 T C 1.860 176.619 174.700 0.099 0.000 1.040 58 T CA 1.337 63.481 62.100 0.072 0.000 1.142 58 T CB -0.214 68.692 68.868 0.064 0.000 0.861 58 T HN 0.395 nan 8.240 nan 0.000 0.456 59 K N 0.601 121.052 120.400 0.085 0.000 2.281 59 K HA 0.014 4.332 4.320 -0.004 0.000 0.203 59 K C 2.067 178.746 176.600 0.132 0.000 1.046 59 K CA 0.728 57.072 56.287 0.095 0.000 0.938 59 K CB -0.304 32.231 32.500 0.057 0.000 0.737 59 K HN 0.371 nan 8.250 nan 0.000 0.458 60 L N 0.584 121.887 121.223 0.133 0.000 2.093 60 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 60 L C 2.237 179.258 176.870 0.251 0.000 1.085 60 L CA 1.127 56.069 54.840 0.170 0.000 0.755 60 L CB -0.425 41.709 42.059 0.124 0.000 0.904 60 L HN 0.160 nan 8.230 nan 0.000 0.435 61 I N -0.701 120.010 120.570 0.234 0.000 2.142 61 I HA -0.262 3.906 4.170 -0.004 0.000 0.240 61 I C 2.549 178.856 176.117 0.317 0.000 1.078 61 I CA 1.504 62.973 61.300 0.282 0.000 1.343 61 I CB -0.762 37.351 38.000 0.188 0.000 1.046 61 I HN 0.210 nan 8.210 nan 0.000 0.405 62 T N 0.854 115.593 114.554 0.308 0.000 2.635 62 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 62 T C 2.024 176.942 174.700 0.363 0.000 1.040 62 T CA 1.622 63.986 62.100 0.440 0.000 1.156 62 T CB -0.446 68.593 68.868 0.284 0.000 0.863 62 T HN 0.106 nan 8.240 nan 0.000 0.430 63 V N 0.341 120.404 119.914 0.248 0.000 2.469 63 V HA -0.177 3.941 4.120 -0.004 0.000 0.251 63 V C 1.985 178.238 176.094 0.264 0.000 1.064 63 V CA 1.603 64.010 62.300 0.179 0.000 1.066 63 V CB -0.714 31.219 31.823 0.184 0.000 0.667 63 V HN 0.525 nan 8.190 nan 0.000 0.461 64 Y N 0.438 120.900 120.300 0.271 0.000 2.181 64 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 64 Y C 2.182 178.218 175.900 0.227 0.000 1.146 64 Y CA 1.634 59.935 58.100 0.335 0.000 1.164 64 Y CB -0.202 38.537 38.460 0.465 0.000 0.982 64 Y HN 0.159 nan 8.280 nan 0.000 0.515 65 L N -1.220 120.263 121.223 0.433 0.000 2.191 65 L HA -0.196 4.142 4.340 -0.004 0.000 0.212 65 L C 2.256 179.215 176.870 0.149 0.000 1.103 65 L CA 0.802 55.798 54.840 0.261 0.000 0.769 65 L CB -0.667 41.445 42.059 0.087 0.000 0.908 65 L HN 0.137 nan 8.230 nan 0.000 0.438 66 V N -1.218 118.760 119.914 0.107 0.000 2.307 66 V HA -0.295 3.823 4.120 -0.004 0.000 0.245 66 V C 2.186 178.132 176.094 -0.247 0.000 1.045 66 V CA 1.678 63.940 62.300 -0.064 0.000 1.024 66 V CB -0.646 31.075 31.823 -0.170 0.000 0.651 66 V HN 0.290 nan 8.190 nan 0.000 0.449 67 Y N 0.429 120.527 120.300 -0.337 0.000 2.403 67 Y HA -0.161 4.387 4.550 -0.003 0.000 0.291 67 Y C 2.564 178.071 175.900 -0.655 0.000 1.143 67 Y CA 1.592 59.265 58.100 -0.711 0.000 1.257 67 Y CB -0.176 37.380 38.460 -1.507 0.000 0.984 67 Y HN 0.352 nan 8.280 nan 0.000 0.550 68 E N -0.649 119.403 120.200 -0.246 0.000 2.158 68 E HA -0.083 4.264 4.350 -0.004 0.000 0.191 68 E C 2.255 178.875 176.600 0.034 0.000 0.982 68 E CA 0.666 57.067 56.400 0.002 0.000 0.823 68 E CB -0.025 29.746 29.700 0.118 0.000 0.766 68 E HN 0.383 nan 8.360 nan 0.000 0.468 69 A N 0.609 123.434 122.820 0.009 0.000 2.014 69 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 69 A C 2.033 179.623 177.584 0.010 0.000 1.163 69 A CA 0.581 52.633 52.037 0.026 0.000 0.652 69 A CB -0.298 18.724 19.000 0.037 0.000 0.808 69 A HN 0.216 nan 8.150 nan 0.000 0.449 70 L N -1.016 120.194 121.223 -0.022 0.000 2.072 70 L HA -0.127 4.210 4.340 -0.004 0.000 0.205 70 L C 2.600 179.492 176.870 0.037 0.000 1.079 70 L CA 1.594 56.431 54.840 -0.006 0.000 0.752 70 L CB -0.457 41.583 42.059 -0.031 0.000 0.906 70 L HN 0.548 nan 8.230 nan 0.000 0.436 71 E N 1.216 121.452 120.200 0.060 0.000 2.085 71 E HA -0.265 4.083 4.350 -0.004 0.000 0.194 71 E C 1.552 178.202 176.600 0.082 0.000 0.994 71 E CA 1.697 58.162 56.400 0.109 0.000 0.801 71 E CB 0.003 29.820 29.700 0.195 0.000 0.743 71 E HN 0.569 nan 8.360 nan 0.000 0.453 72 N N -0.589 118.153 118.700 0.070 0.000 2.461 72 N HA 0.019 4.757 4.740 -0.004 0.000 0.188 72 N C 1.090 176.627 175.510 0.044 0.000 1.134 72 N CA 1.050 54.134 53.050 0.058 0.000 0.878 72 N CB 0.357 38.878 38.487 0.058 0.000 0.972 72 N HN 0.266 nan 8.380 nan 0.000 0.456 73 G N -0.476 108.348 108.800 0.040 0.000 2.162 73 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.260 73 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.260 73 G C 1.038 175.954 174.900 0.027 0.000 0.976 73 G CA 0.802 45.921 45.100 0.031 0.000 0.655 73 G HN 0.723 nan 8.290 nan 0.000 0.533 74 S N -0.512 115.205 115.700 0.028 0.000 2.474 74 S HA 0.368 4.836 4.470 -0.004 0.000 0.235 74 S C 1.129 175.742 174.600 0.022 0.000 0.997 74 S CA 1.161 59.377 58.200 0.027 0.000 0.949 74 S CB -0.296 62.924 63.200 0.034 0.000 0.766 74 S HN 1.744 nan 8.310 nan 0.000 0.517 75 I N -2.583 117.996 120.570 0.016 0.000 3.181 75 I HA 0.745 4.913 4.170 -0.004 0.000 0.311 75 I C -0.931 175.189 176.117 0.005 0.000 1.287 75 I CA -1.032 60.274 61.300 0.009 0.000 0.958 75 I CB 1.933 39.933 38.000 0.001 0.000 1.294 75 I HN 0.069 nan 8.210 nan 0.000 0.467 76 T N -0.792 113.763 114.554 0.002 0.000 2.841 76 T HA 0.505 4.853 4.350 -0.004 0.000 0.296 76 T C 0.604 175.303 174.700 -0.002 0.000 1.166 76 T CA -0.922 61.180 62.100 0.004 0.000 1.007 76 T CB 1.631 70.506 68.868 0.012 0.000 1.253 76 T HN 0.689 nan 8.240 nan 0.000 0.511 77 L N 1.045 122.269 121.223 0.003 0.000 2.265 77 L HA -0.024 4.314 4.340 -0.004 0.000 0.215 77 L C 2.543 179.421 176.870 0.013 0.000 1.117 77 L CA 1.543 56.385 54.840 0.003 0.000 0.782 77 L CB -0.545 41.523 42.059 0.015 0.000 0.914 77 L HN 0.899 nan 8.230 nan 0.000 0.441 78 S N -3.219 112.489 115.700 0.014 0.000 2.535 78 S HA 0.043 4.511 4.470 -0.004 0.000 0.214 78 S C 0.909 175.517 174.600 0.013 0.000 0.980 78 S CA -0.371 57.838 58.200 0.015 0.000 0.907 78 S CB -0.327 62.880 63.200 0.012 0.000 0.790 78 S HN 0.178 nan 8.310 nan 0.000 0.510 79 T N 5.573 120.134 114.554 0.012 0.000 2.831 79 T HA 0.180 4.527 4.350 -0.004 0.000 0.291 79 T C -2.662 172.048 174.700 0.017 0.000 0.981 79 T CA -0.377 61.730 62.100 0.011 0.000 1.174 79 T CB 0.270 69.144 68.868 0.009 0.000 0.929 79 T HN 0.196 nan 8.240 nan 0.000 0.532 80 P HA 0.217 nan 4.420 nan 0.000 0.271 80 P C -0.858 176.455 177.300 0.021 0.000 1.233 80 P CA -0.294 62.813 63.100 0.011 0.000 0.764 80 P CB 0.484 32.179 31.700 -0.008 0.000 0.825 81 V N 4.038 123.980 119.914 0.046 0.000 2.370 81 V HA 0.195 4.313 4.120 -0.004 0.000 0.283 81 V C 0.302 176.433 176.094 0.061 0.000 1.023 81 V CA -0.388 61.945 62.300 0.054 0.000 0.857 81 V CB 1.346 33.213 31.823 0.074 0.000 0.985 81 V HN 0.439 nan 8.190 nan 0.000 0.443 82 D N 4.445 124.866 120.400 0.035 0.000 2.312 82 D HA 0.305 4.943 4.640 -0.004 0.000 0.252 82 D C -0.367 175.962 176.300 0.050 0.000 1.150 82 D CA -0.279 53.736 54.000 0.025 0.000 0.870 82 D CB 0.704 41.506 40.800 0.003 0.000 1.153 82 D HN 0.246 nan 8.370 nan 0.000 0.457 83 I N 3.387 123.997 120.570 0.067 0.000 2.315 83 I HA 0.173 4.341 4.170 -0.004 0.000 0.291 83 I C 0.890 177.036 176.117 0.048 0.000 1.006 83 I CA -0.682 60.681 61.300 0.105 0.000 1.265 83 I CB 0.196 38.342 38.000 0.242 0.000 1.387 83 I HN 0.365 nan 8.210 nan 0.000 0.475 84 S N 4.162 119.904 115.700 0.069 0.000 2.686 84 S HA 0.311 4.779 4.470 -0.004 0.000 0.270 84 S C 0.745 175.419 174.600 0.124 0.000 1.194 84 S CA -0.543 57.697 58.200 0.066 0.000 0.990 84 S CB 1.407 64.658 63.200 0.085 0.000 1.029 84 S HN 0.535 nan 8.310 nan 0.000 0.560 85 D N 0.260 120.734 120.400 0.124 0.000 2.103 85 D HA -0.140 4.498 4.640 -0.004 0.000 0.190 85 D C 1.618 178.059 176.300 0.234 0.000 0.997 85 D CA 1.888 55.997 54.000 0.181 0.000 0.833 85 D CB -0.842 40.038 40.800 0.134 0.000 0.961 85 D HN 0.675 nan 8.370 nan 0.000 0.447 86 Y N 1.943 122.288 120.300 0.075 0.000 2.062 86 Y HA -0.229 4.319 4.550 -0.003 0.000 0.273 86 Y C -1.019 174.918 175.900 0.061 0.000 1.206 86 Y CA 2.040 60.174 58.100 0.056 0.000 1.125 86 Y CB -1.608 36.874 38.460 0.037 0.000 0.951 86 Y HN 0.091 nan 8.280 nan 0.000 0.501 87 P HA -0.137 nan 4.420 nan 0.000 0.214 87 P C 1.459 178.732 177.300 -0.046 0.000 1.162 87 P CA 1.828 64.777 63.100 -0.251 0.000 0.871 87 P CB -0.497 31.105 31.700 -0.163 0.000 0.783 88 Y N 1.120 121.399 120.300 -0.035 0.000 2.181 88 Y HA -0.249 4.299 4.550 -0.003 0.000 0.284 88 Y C 1.837 177.746 175.900 0.015 0.000 1.179 88 Y CA 1.875 59.985 58.100 0.017 0.000 1.179 88 Y CB -0.630 37.859 38.460 0.049 0.000 0.973 88 Y HN 0.063 nan 8.280 nan 0.000 0.519 89 Q N -0.460 119.367 119.800 0.044 0.000 2.282 89 Q HA 0.162 4.500 4.340 -0.004 0.000 0.206 89 Q C 0.122 176.106 176.000 -0.026 0.000 0.878 89 Q CA -0.262 55.531 55.803 -0.016 0.000 0.944 89 Q CB 0.551 29.346 28.738 0.095 0.000 1.100 89 Q HN 0.285 nan 8.270 nan 0.000 0.509 90 L N 2.880 124.079 121.223 -0.040 0.000 2.462 90 L HA 0.102 4.440 4.340 -0.004 0.000 0.272 90 L C -0.499 176.332 176.870 -0.065 0.000 1.166 90 L CA 0.868 55.681 54.840 -0.045 0.000 0.880 90 L CB 0.614 42.593 42.059 -0.133 0.000 1.142 90 L HN 0.135 nan 8.230 nan 0.000 0.473 91 T N -0.973 113.561 114.554 -0.033 0.000 3.141 91 T HA 0.109 4.456 4.350 -0.004 0.000 0.377 91 T C 1.121 175.811 174.700 -0.016 0.000 1.258 91 T CA -0.109 61.969 62.100 -0.036 0.000 1.263 91 T CB 0.786 69.635 68.868 -0.031 0.000 1.066 91 T HN 0.740 nan 8.240 nan 0.000 0.546 92 T N -0.082 114.460 114.554 -0.019 0.000 2.802 92 T HA -0.136 4.212 4.350 -0.004 0.000 0.269 92 T C 0.649 175.351 174.700 0.003 0.000 1.062 92 T CA 1.406 63.507 62.100 0.001 0.000 1.133 92 T CB -0.502 68.364 68.868 -0.003 0.000 0.852 92 T HN 0.764 nan 8.240 nan 0.000 0.485 93 N N -1.229 117.468 118.700 -0.006 0.000 4.614 93 N HA 0.120 4.858 4.740 -0.004 0.000 0.158 93 N C 0.374 175.880 175.510 -0.007 0.000 1.311 93 N CA 0.295 53.343 53.050 -0.003 0.000 0.922 93 N CB 0.109 38.598 38.487 0.003 0.000 1.696 93 N HN -0.029 nan 8.380 nan 0.000 0.871 94 S N 0.876 116.569 115.700 -0.011 0.000 2.413 94 S HA -0.256 4.212 4.470 -0.004 0.000 0.237 94 S C 1.563 176.155 174.600 -0.014 0.000 1.044 94 S CA 1.324 59.512 58.200 -0.019 0.000 1.024 94 S CB -0.156 63.034 63.200 -0.018 0.000 0.829 94 S HN 0.621 nan 8.310 nan 0.000 0.475 95 E N 1.701 121.899 120.200 -0.004 0.000 2.055 95 E HA -0.251 4.097 4.350 -0.004 0.000 0.209 95 E C 2.395 178.996 176.600 0.003 0.000 1.036 95 E CA 1.603 58.005 56.400 0.004 0.000 0.849 95 E CB -0.749 28.957 29.700 0.011 0.000 0.767 95 E HN 0.587 nan 8.360 nan 0.000 0.461 96 A N 1.524 124.344 122.820 -0.000 0.000 1.823 96 A HA -0.125 4.193 4.320 -0.004 0.000 0.214 96 A C 2.333 179.911 177.584 -0.011 0.000 1.225 96 A CA 2.234 54.272 52.037 0.002 0.000 0.604 96 A CB -0.785 18.215 19.000 0.001 0.000 0.878 96 A HN 0.312 nan 8.150 nan 0.000 0.450 97 S N 0.911 116.593 115.700 -0.031 0.000 2.607 97 S HA -0.118 4.349 4.470 -0.004 0.000 0.224 97 S C 1.562 176.113 174.600 -0.082 0.000 0.969 97 S CA 0.898 59.060 58.200 -0.062 0.000 0.927 97 S CB -0.932 62.225 63.200 -0.072 0.000 0.772 97 S HN 0.690 nan 8.310 nan 0.000 0.533 98 N N 3.117 121.784 118.700 -0.054 0.000 2.417 98 N HA -0.157 4.581 4.740 -0.004 0.000 0.187 98 N C 0.928 176.399 175.510 -0.066 0.000 1.027 98 N CA 0.829 53.847 53.050 -0.053 0.000 0.891 98 N CB -0.970 37.500 38.487 -0.028 0.000 0.956 98 N HN 0.776 nan 8.380 nan 0.000 0.442 99 I N 0.352 120.877 120.570 -0.074 0.000 2.943 99 I HA 0.076 4.244 4.170 -0.004 0.000 0.296 99 I C -1.903 174.188 176.117 -0.044 0.000 1.220 99 I CA -1.006 60.271 61.300 -0.039 0.000 1.409 99 I CB -0.912 37.073 38.000 -0.025 0.000 1.374 99 I HN -0.078 nan 8.210 nan 0.000 0.545 103 A N 1.154 124.205 122.820 0.386 0.000 2.435 103 A HA 0.722 5.040 4.320 -0.004 0.000 0.304 103 A C -0.339 177.356 177.584 0.186 0.000 1.064 103 A CA -0.806 51.294 52.037 0.105 0.000 0.727 103 A CB 1.480 20.299 19.000 -0.301 0.000 1.284 103 A HN 0.144 nan 8.150 nan 0.000 0.415 104 R N 1.259 121.724 120.500 -0.058 0.000 2.893 104 R HA 0.237 4.575 4.340 -0.004 0.000 0.317 104 R C -0.479 175.770 176.300 -0.085 0.000 1.239 104 R CA -0.033 56.006 56.100 -0.102 0.000 1.128 104 R CB -0.000 30.115 30.300 -0.307 0.000 1.377 104 R HN 0.639 nan 8.270 nan 0.000 0.583 105 N N 0.205 118.786 118.700 -0.198 0.000 2.929 105 N HA 0.053 4.791 4.740 -0.004 0.000 0.245 105 N C -1.954 173.321 175.510 -0.392 0.000 1.081 105 N CA -0.250 52.700 53.050 -0.165 0.000 1.048 105 N CB 1.039 39.438 38.487 -0.147 0.000 1.629 105 N HN -0.067 nan 8.380 nan 0.000 0.598 106 Y N -0.043 120.283 120.300 0.044 0.000 2.609 106 Y HA 0.396 4.943 4.550 -0.004 0.000 0.342 106 Y C 0.905 176.827 175.900 0.036 0.000 1.058 106 Y CA -0.488 57.637 58.100 0.042 0.000 1.055 106 Y CB 1.676 40.214 38.460 0.131 0.000 1.292 106 Y HN 0.245 nan 8.280 nan 0.000 0.476 107 T N 0.491 115.161 114.554 0.193 0.000 2.898 107 T HA 0.117 4.465 4.350 -0.004 0.000 0.301 107 T C 1.188 175.955 174.700 0.112 0.000 1.049 107 T CA -0.113 62.053 62.100 0.109 0.000 1.095 107 T CB 0.814 69.725 68.868 0.072 0.000 0.976 107 T HN 0.551 nan 8.240 nan 0.000 0.539 108 V N 3.136 123.084 119.914 0.057 0.000 2.287 108 V HA -0.164 3.954 4.120 -0.004 0.000 0.248 108 V C 2.504 178.609 176.094 0.018 0.000 1.053 108 V CA 2.481 64.795 62.300 0.022 0.000 1.027 108 V CB -0.620 31.196 31.823 -0.012 0.000 0.646 108 V HN 0.985 nan 8.190 nan 0.000 0.447 109 E N -0.143 120.073 120.200 0.027 0.000 2.130 109 E HA -0.285 4.063 4.350 -0.004 0.000 0.196 109 E C 2.076 178.721 176.600 0.076 0.000 0.998 109 E CA 1.905 58.324 56.400 0.031 0.000 0.806 109 E CB -0.090 29.632 29.700 0.038 0.000 0.738 109 E HN 0.757 nan 8.360 nan 0.000 0.459 110 E N 0.232 120.514 120.200 0.135 0.000 2.046 110 E HA -0.143 4.205 4.350 -0.004 0.000 0.190 110 E C 2.312 179.091 176.600 0.298 0.000 0.982 110 E CA 1.012 57.569 56.400 0.262 0.000 0.800 110 E CB -0.087 29.785 29.700 0.285 0.000 0.756 110 E HN 0.315 nan 8.360 nan 0.000 0.449 111 L N 1.053 122.387 121.223 0.186 0.000 2.131 111 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 111 L C 2.522 179.347 176.870 -0.076 0.000 1.092 111 L CA 0.713 55.555 54.840 0.004 0.000 0.759 111 L CB -0.277 41.782 42.059 0.000 0.000 0.903 111 L HN 0.208 nan 8.230 nan 0.000 0.435 112 L N -0.327 120.871 121.223 -0.042 0.000 2.056 112 L HA -0.216 4.122 4.340 -0.004 0.000 0.207 112 L C 2.551 179.398 176.870 -0.038 0.000 1.078 112 L CA 1.325 56.120 54.840 -0.075 0.000 0.749 112 L CB -0.018 41.971 42.059 -0.115 0.000 0.901 112 L HN 0.294 nan 8.230 nan 0.000 0.433 113 E N 0.105 120.311 120.200 0.010 0.000 2.031 113 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 113 E C 2.059 178.650 176.600 -0.016 0.000 0.994 113 E CA 1.634 58.056 56.400 0.037 0.000 0.800 113 E CB -0.135 29.626 29.700 0.101 0.000 0.752 113 E HN 0.487 nan 8.360 nan 0.000 0.447 114 A N -0.507 122.248 122.820 -0.109 0.000 1.972 114 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 114 A C 2.345 179.802 177.584 -0.211 0.000 1.169 114 A CA 2.027 53.892 52.037 -0.287 0.000 0.635 114 A CB -0.835 17.661 19.000 -0.840 0.000 0.810 114 A HN 0.349 nan 8.150 nan 0.000 0.446 115 T N 0.079 114.537 114.554 -0.161 0.000 2.812 115 T HA 0.036 4.384 4.350 -0.004 0.000 0.264 115 T C 1.717 176.395 174.700 -0.037 0.000 1.042 115 T CA 1.262 63.298 62.100 -0.107 0.000 1.140 115 T CB -0.227 68.585 68.868 -0.094 0.000 0.870 115 T HN 0.371 nan 8.240 nan 0.000 0.445 116 L N 0.467 121.686 121.223 -0.006 0.000 2.270 116 L HA 0.080 4.418 4.340 -0.004 0.000 0.210 116 L C 2.353 179.256 176.870 0.055 0.000 1.104 116 L CA 0.452 55.319 54.840 0.044 0.000 0.804 116 L CB -0.238 41.865 42.059 0.074 0.000 0.937 116 L HN 0.150 nan 8.230 nan 0.000 0.450 117 V N -1.827 118.107 119.914 0.033 0.000 2.436 117 V HA -0.037 4.081 4.120 -0.004 0.000 0.240 117 V C 1.967 178.081 176.094 0.033 0.000 1.040 117 V CA 1.374 63.702 62.300 0.045 0.000 1.052 117 V CB 0.383 32.231 31.823 0.042 0.000 0.707 117 V HN 0.237 nan 8.190 nan 0.000 0.469 118 S N -0.934 114.760 115.700 -0.009 0.000 2.540 118 S HA 0.131 4.599 4.470 -0.004 0.000 0.218 118 S C 0.968 175.547 174.600 -0.036 0.000 0.977 118 S CA 0.750 58.937 58.200 -0.021 0.000 0.918 118 S CB 0.403 63.571 63.200 -0.054 0.000 0.806 118 S HN 0.559 nan 8.310 nan 0.000 0.496 119 S N 1.153 116.831 115.700 -0.036 0.000 3.698 119 S HA -0.209 4.259 4.470 -0.004 0.000 0.338 119 S C 0.266 174.817 174.600 -0.082 0.000 1.089 119 S CA 0.234 58.413 58.200 -0.036 0.000 0.991 119 S CB -1.795 61.405 63.200 -0.000 0.000 0.909 119 S HN 0.816 nan 8.310 nan 0.000 0.485 120 A N 1.534 124.268 122.820 -0.144 0.000 2.505 120 A HA 0.351 4.669 4.320 -0.004 0.000 0.271 120 A C 1.261 178.737 177.584 -0.180 0.000 1.112 120 A CA 0.266 52.181 52.037 -0.203 0.000 0.781 120 A CB 0.092 18.881 19.000 -0.352 0.000 1.059 120 A HN 0.686 nan 8.150 nan 0.000 0.508 121 N N 2.083 120.693 118.700 -0.150 0.000 2.188 121 N HA -0.117 4.621 4.740 -0.004 0.000 0.184 121 N C 1.774 177.167 175.510 -0.194 0.000 1.018 121 N CA 1.686 54.651 53.050 -0.141 0.000 0.858 121 N CB -0.146 38.275 38.487 -0.111 0.000 0.989 121 N HN 0.638 nan 8.380 nan 0.000 0.426 122 S N 1.118 116.688 115.700 -0.217 0.000 2.368 122 S HA -0.048 4.420 4.470 -0.004 0.000 0.225 122 S C 2.163 176.632 174.600 -0.218 0.000 1.030 122 S CA 1.060 59.121 58.200 -0.231 0.000 0.999 122 S CB -0.228 62.850 63.200 -0.203 0.000 0.844 122 S HN 0.484 nan 8.310 nan 0.000 0.459 123 A N 1.823 124.490 122.820 -0.254 0.000 1.877 123 A HA 0.093 4.411 4.320 -0.004 0.000 0.216 123 A C 2.394 179.862 177.584 -0.193 0.000 1.186 123 A CA 1.764 53.653 52.037 -0.247 0.000 0.620 123 A CB -1.266 17.530 19.000 -0.340 0.000 0.822 123 A HN 0.511 nan 8.150 nan 0.000 0.443 124 A N 0.055 122.764 122.820 -0.185 0.000 1.865 124 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 124 A C 2.150 179.600 177.584 -0.225 0.000 1.191 124 A CA 1.706 53.637 52.037 -0.177 0.000 0.623 124 A CB -0.758 18.167 19.000 -0.126 0.000 0.826 124 A HN 0.506 nan 8.150 nan 0.000 0.444 125 I N -0.237 120.210 120.570 -0.205 0.000 2.163 125 I HA -0.337 3.831 4.170 -0.004 0.000 0.243 125 I C 3.000 179.013 176.117 -0.174 0.000 1.085 125 I CA 1.228 62.410 61.300 -0.197 0.000 1.347 125 I CB -0.408 37.423 38.000 -0.282 0.000 1.044 125 I HN 0.384 nan 8.210 nan 0.000 0.408 126 A N 0.826 123.559 122.820 -0.146 0.000 1.908 126 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 126 A C 2.297 179.819 177.584 -0.104 0.000 1.181 126 A CA 1.530 53.518 52.037 -0.081 0.000 0.627 126 A CB -0.883 18.100 19.000 -0.028 0.000 0.818 126 A HN 0.411 nan 8.150 nan 0.000 0.445 127 L N -0.978 120.149 121.223 -0.159 0.000 2.093 127 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 127 L C 3.092 179.782 176.870 -0.300 0.000 1.085 127 L CA 0.932 55.663 54.840 -0.182 0.000 0.755 127 L CB -0.561 41.383 42.059 -0.193 0.000 0.904 127 L HN 0.451 nan 8.230 nan 0.000 0.435 128 A N 0.184 122.696 122.820 -0.513 0.000 1.877 128 A HA -0.213 4.105 4.320 -0.004 0.000 0.216 128 A C 2.172 179.609 177.584 -0.246 0.000 1.186 128 A CA 1.653 53.176 52.037 -0.857 0.000 0.620 128 A CB -0.427 18.041 19.000 -0.887 0.000 0.822 128 A HN 0.455 nan 8.150 nan 0.000 0.443 129 E N -0.573 119.559 120.200 -0.112 0.000 2.106 129 E HA -0.216 4.132 4.350 -0.004 0.000 0.192 129 E C 2.037 178.647 176.600 0.016 0.000 0.984 129 E CA 1.327 57.729 56.400 0.004 0.000 0.806 129 E CB -0.131 29.587 29.700 0.029 0.000 0.750 129 E HN 0.513 nan 8.360 nan 0.000 0.458 130 K N 1.437 121.830 120.400 -0.011 0.000 2.103 130 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 130 K C 1.735 178.357 176.600 0.038 0.000 1.048 130 K CA 1.235 57.528 56.287 0.010 0.000 0.930 130 K CB -0.108 32.389 32.500 -0.005 0.000 0.716 130 K HN 0.118 nan 8.250 nan 0.000 0.444 131 I N -0.784 119.823 120.570 0.062 0.000 2.429 131 I HA -0.016 4.152 4.170 -0.004 0.000 0.247 131 I C 1.850 178.067 176.117 0.168 0.000 1.099 131 I CA 0.949 62.330 61.300 0.135 0.000 1.422 131 I CB -0.111 38.032 38.000 0.238 0.000 1.112 131 I HN 0.160 nan 8.210 nan 0.000 0.430 132 A N -0.129 122.826 122.820 0.224 0.000 2.348 132 A HA 0.469 4.787 4.320 -0.004 0.000 0.224 132 A C 1.726 179.383 177.584 0.122 0.000 1.227 132 A CA 0.677 52.831 52.037 0.194 0.000 0.885 132 A CB -0.123 19.055 19.000 0.297 0.000 0.933 132 A HN 0.540 nan 8.150 nan 0.000 0.506 133 G N -0.323 108.534 108.800 0.095 0.000 2.579 133 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.222 133 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.222 133 G C 0.601 175.540 174.900 0.065 0.000 1.201 133 G CA 0.800 45.939 45.100 0.065 0.000 0.710 133 G HN 1.945 nan 8.290 nan 0.000 0.516 134 S N -0.704 115.048 115.700 0.087 0.000 2.651 134 S HA 0.720 5.188 4.470 -0.004 0.000 0.279 134 S C 0.497 175.178 174.600 0.135 0.000 1.148 134 S CA 0.581 58.834 58.200 0.087 0.000 0.837 134 S CB 2.312 65.544 63.200 0.055 0.000 1.138 134 S HN 0.550 nan 8.310 nan 0.000 0.478 135 E N 1.046 121.332 120.200 0.142 0.000 2.072 135 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 135 E C 1.850 178.601 176.600 0.252 0.000 0.985 135 E CA 1.100 57.618 56.400 0.196 0.000 0.801 135 E CB -0.203 29.628 29.700 0.218 0.000 0.750 135 E HN 0.674 nan 8.360 nan 0.000 0.452 136 K N 0.429 120.938 120.400 0.182 0.000 2.074 136 K HA -0.239 4.079 4.320 -0.004 0.000 0.209 136 K C 1.494 178.237 176.600 0.238 0.000 1.048 136 K CA 2.054 58.462 56.287 0.202 0.000 0.926 136 K CB -0.137 32.319 32.500 -0.073 0.000 0.713 136 K HN 0.177 nan 8.250 nan 0.000 0.444 137 D N -0.128 120.371 120.400 0.164 0.000 2.144 137 D HA -0.151 4.487 4.640 -0.004 0.000 0.200 137 D C 1.732 178.136 176.300 0.173 0.000 0.978 137 D CA 0.862 54.948 54.000 0.144 0.000 0.833 137 D CB -0.290 40.575 40.800 0.108 0.000 0.961 137 D HN 0.216 nan 8.370 nan 0.000 0.470 138 F N 1.520 121.516 119.950 0.076 0.000 2.134 138 F HA -0.200 4.324 4.527 -0.005 0.000 0.299 138 F C 2.260 178.096 175.800 0.060 0.000 1.097 138 F CA 0.869 58.905 58.000 0.061 0.000 1.264 138 F CB -0.146 38.891 39.000 0.062 0.000 1.001 138 F HN -0.240 nan 8.300 nan 0.000 0.479 139 V N 0.024 120.091 119.914 0.256 0.000 2.332 139 V HA -0.268 3.850 4.120 -0.004 0.000 0.248 139 V C 1.071 177.165 176.094 -0.000 0.000 1.055 139 V CA 1.558 63.932 62.300 0.125 0.000 1.038 139 V CB -0.683 31.238 31.823 0.163 0.000 0.651 139 V HN 0.202 nan 8.190 nan 0.000 0.450 144 A N 1.421 124.126 122.820 -0.191 0.000 1.930 144 A HA -0.117 4.201 4.320 -0.004 0.000 0.215 144 A C 1.899 179.302 177.584 -0.301 0.000 1.176 144 A CA 1.638 53.559 52.037 -0.194 0.000 0.632 144 A CB -0.170 18.735 19.000 -0.158 0.000 0.819 144 A HN 0.052 nan 8.150 nan 0.000 0.445 145 K N 0.439 120.587 120.400 -0.421 0.000 2.057 145 K HA -0.009 4.309 4.320 -0.004 0.000 0.207 145 K C 1.692 177.740 176.600 -0.921 0.000 1.049 145 K CA 1.406 57.241 56.287 -0.753 0.000 0.931 145 K CB -0.675 31.318 32.500 -0.845 0.000 0.714 145 K HN 0.468 nan 8.250 nan 0.000 0.440 146 L N 0.065 120.970 121.223 -0.530 0.000 2.017 146 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 146 L C 2.361 179.149 176.870 -0.136 0.000 1.073 146 L CA 1.210 55.903 54.840 -0.245 0.000 0.745 146 L CB -0.421 41.577 42.059 -0.102 0.000 0.894 146 L HN 0.166 nan 8.230 nan 0.000 0.432 147 L N -0.386 120.743 121.223 -0.155 0.000 2.141 147 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 147 L C 2.583 179.401 176.870 -0.087 0.000 1.094 147 L CA 1.120 55.908 54.840 -0.087 0.000 0.763 147 L CB -0.432 41.576 42.059 -0.086 0.000 0.908 147 L HN 0.350 nan 8.230 nan 0.000 0.437 148 E N -0.287 119.795 120.200 -0.197 0.000 2.204 148 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 148 E C 1.481 178.066 176.600 -0.025 0.000 0.989 148 E CA 0.923 57.219 56.400 -0.173 0.000 0.824 148 E CB 0.077 29.585 29.700 -0.320 0.000 0.756 148 E HN 0.464 nan 8.360 nan 0.000 0.477 149 W N -0.084 121.174 121.300 -0.071 0.000 3.353 149 W HA 0.338 4.997 4.660 -0.001 0.000 0.304 149 W C 1.308 177.800 176.519 -0.044 0.000 1.273 149 W CA 0.715 58.015 57.345 -0.075 0.000 1.773 149 W CB 0.236 29.626 29.460 -0.117 0.000 1.095 149 W HN 0.354 nan 8.180 nan 0.000 0.676 150 G N 0.673 109.566 108.800 0.155 0.000 2.217 150 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.246 150 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.246 150 G C 0.258 175.224 174.900 0.110 0.000 0.990 150 G CA -0.193 44.973 45.100 0.111 0.000 0.627 150 G HN 0.164 nan 8.290 nan 0.000 0.522 151 I N 1.890 122.538 120.570 0.130 0.000 2.517 151 I HA 0.272 4.440 4.170 -0.004 0.000 0.285 151 I C 1.203 177.353 176.117 0.056 0.000 1.106 151 I CA 0.755 62.123 61.300 0.113 0.000 1.402 151 I CB 0.886 38.963 38.000 0.129 0.000 1.399 151 I HN 0.450 nan 8.210 nan 0.000 0.535 152 Q N 5.062 124.889 119.800 0.045 0.000 2.141 152 Q HA 0.160 4.497 4.340 -0.004 0.000 0.295 152 Q C -0.809 175.195 176.000 0.007 0.000 0.870 152 Q CA -0.385 55.427 55.803 0.014 0.000 1.096 152 Q CB 0.398 29.141 28.738 0.009 0.000 1.288 152 Q HN 0.786 nan 8.270 nan 0.000 0.418 153 D N -0.598 119.809 120.400 0.012 0.000 2.538 153 D HA 0.235 4.873 4.640 -0.004 0.000 0.241 153 D C 0.138 176.435 176.300 -0.005 0.000 1.297 153 D CA -0.153 53.847 54.000 0.000 0.000 0.804 153 D CB 0.262 41.064 40.800 0.003 0.000 1.122 153 D HN 0.288 nan 8.370 nan 0.000 0.519 154 A N 0.093 122.911 122.820 -0.004 0.000 2.271 154 A HA 0.671 4.988 4.320 -0.004 0.000 0.288 154 A C -0.024 177.541 177.584 -0.032 0.000 1.094 154 A CA -0.131 51.899 52.037 -0.012 0.000 0.828 154 A CB 0.729 19.727 19.000 -0.003 0.000 1.091 154 A HN 0.068 nan 8.150 nan 0.000 0.493 155 T N 0.898 115.430 114.554 -0.037 0.000 2.881 155 T HA 0.540 4.888 4.350 -0.004 0.000 0.291 155 T C -1.058 173.604 174.700 -0.063 0.000 0.990 155 T CA -0.251 61.816 62.100 -0.055 0.000 0.976 155 T CB 1.080 69.921 68.868 -0.044 0.000 0.970 155 T HN 0.556 nan 8.240 nan 0.000 0.438 156 V N 4.006 123.858 119.914 -0.103 0.000 2.525 156 V HA 0.402 4.520 4.120 -0.004 0.000 0.299 156 V C 0.812 176.794 176.094 -0.186 0.000 1.034 156 V CA -0.729 61.508 62.300 -0.104 0.000 0.863 156 V CB 1.476 33.246 31.823 -0.088 0.000 0.999 156 V HN 0.830 nan 8.190 nan 0.000 0.423 157 V N 0.965 120.811 119.914 -0.113 0.000 3.484 157 V HA 0.429 4.547 4.120 -0.004 0.000 0.252 157 V C 0.301 176.411 176.094 0.026 0.000 1.282 157 V CA 0.698 62.928 62.300 -0.118 0.000 1.104 157 V CB 0.125 31.923 31.823 -0.042 0.000 0.868 157 V HN 0.879 nan 8.190 nan 0.000 0.457 158 N N -0.522 118.213 118.700 0.057 0.000 2.525 158 N HA 0.360 5.098 4.740 -0.004 0.000 0.270 158 N C 0.339 175.923 175.510 0.124 0.000 1.321 158 N CA 0.168 53.290 53.050 0.120 0.000 0.797 158 N CB 1.204 39.766 38.487 0.125 0.000 1.529 158 N HN 0.038 nan 8.380 nan 0.000 0.491 159 T N -4.399 110.244 114.554 0.149 0.000 3.100 159 T HA 0.003 4.351 4.350 -0.004 0.000 0.253 159 T C 1.165 175.913 174.700 0.080 0.000 1.118 159 T CA 1.345 63.536 62.100 0.151 0.000 1.058 159 T CB -0.787 68.146 68.868 0.107 0.000 0.953 159 T HN 0.725 nan 8.240 nan 0.000 0.515 160 T N -2.146 112.442 114.554 0.057 0.000 3.021 160 T HA 0.475 4.822 4.350 -0.004 0.000 0.245 160 T C 1.952 176.672 174.700 0.032 0.000 1.028 160 T CA 0.793 62.908 62.100 0.025 0.000 1.139 160 T CB -0.425 68.444 68.868 0.002 0.000 0.884 160 T HN 0.951 nan 8.240 nan 0.000 0.457 161 G N 1.095 109.920 108.800 0.041 0.000 2.154 161 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.186 161 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.186 161 G C -0.151 174.766 174.900 0.028 0.000 1.000 161 G CA -0.078 45.043 45.100 0.035 0.000 0.664 161 G HN 0.594 nan 8.290 nan 0.000 0.513 162 L N 0.310 121.553 121.223 0.033 0.000 2.469 162 L HA 0.490 4.828 4.340 -0.004 0.000 0.253 162 L C 0.986 177.878 176.870 0.036 0.000 1.143 162 L CA -0.986 53.873 54.840 0.032 0.000 0.804 162 L CB 0.480 42.562 42.059 0.038 0.000 1.214 162 L HN 0.212 nan 8.230 nan 0.000 0.476 163 N N 0.202 118.922 118.700 0.033 0.000 2.509 163 N HA 0.057 4.795 4.740 -0.004 0.000 0.287 163 N C 0.309 175.844 175.510 0.042 0.000 1.121 163 N CA -0.339 52.730 53.050 0.032 0.000 0.977 163 N CB 1.287 39.789 38.487 0.025 0.000 1.167 163 N HN 0.484 nan 8.380 nan 0.000 0.476 164 N N 2.077 120.802 118.700 0.041 0.000 2.192 164 N HA -0.174 4.564 4.740 -0.004 0.000 0.188 164 N C 0.836 176.372 175.510 0.043 0.000 1.013 164 N CA 1.260 54.339 53.050 0.047 0.000 0.863 164 N CB -0.000 38.512 38.487 0.042 0.000 0.990 164 N HN 0.668 nan 8.380 nan 0.000 0.430 165 E N -0.643 119.578 120.200 0.034 0.000 2.114 165 E HA -0.182 4.166 4.350 -0.004 0.000 0.199 165 E C 1.561 178.183 176.600 0.037 0.000 1.008 165 E CA 1.621 58.039 56.400 0.030 0.000 0.810 165 E CB -0.281 29.434 29.700 0.024 0.000 0.739 165 E HN 0.350 nan 8.360 nan 0.000 0.456 166 T N 1.376 115.956 114.554 0.044 0.000 2.833 166 T HA -0.074 4.274 4.350 -0.004 0.000 0.269 166 T C 1.794 176.542 174.700 0.080 0.000 1.054 166 T CA 0.811 62.942 62.100 0.052 0.000 1.135 166 T CB -0.074 68.822 68.868 0.048 0.000 0.869 166 T HN 0.128 nan 8.240 nan 0.000 0.466 167 L N 0.125 121.405 121.223 0.095 0.000 2.418 167 L HA 0.240 4.578 4.340 -0.004 0.000 0.218 167 L C 2.121 179.029 176.870 0.064 0.000 1.125 167 L CA 0.316 55.237 54.840 0.136 0.000 0.835 167 L CB -1.181 40.959 42.059 0.135 0.000 0.953 167 L HN 0.449 nan 8.230 nan 0.000 0.454 168 G N 1.187 110.011 108.800 0.040 0.000 2.557 168 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.292 168 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.292 168 G C 0.371 175.265 174.900 -0.010 0.000 1.162 168 G CA 0.454 45.564 45.100 0.017 0.000 0.964 168 G HN 0.314 nan 8.290 nan 0.000 0.541 169 D N 1.836 122.215 120.400 -0.035 0.000 2.363 169 D HA 0.129 4.766 4.640 -0.004 0.000 0.214 169 D C 1.060 177.290 176.300 -0.117 0.000 1.093 169 D CA -0.084 53.882 54.000 -0.057 0.000 0.837 169 D CB -0.078 40.693 40.800 -0.047 0.000 0.948 169 D HN 0.279 nan 8.370 nan 0.000 0.507 170 N N 1.507 120.094 118.700 -0.189 0.000 2.623 170 N HA 0.100 4.838 4.740 -0.004 0.000 0.263 170 N C 0.488 175.855 175.510 -0.238 0.000 1.218 170 N CA 0.035 52.847 53.050 -0.396 0.000 0.949 170 N CB 0.449 38.350 38.487 -0.977 0.000 1.270 170 N HN 0.452 nan 8.380 nan 0.000 0.507 171 I N -3.092 117.421 120.570 -0.095 0.000 2.924 171 I HA 0.409 4.577 4.170 -0.004 0.000 0.316 171 I C 0.055 176.198 176.117 0.043 0.000 1.014 171 I CA -1.167 60.138 61.300 0.008 0.000 1.106 171 I CB 0.808 38.828 38.000 0.034 0.000 1.311 171 I HN -0.149 nan 8.210 nan 0.000 0.502 172 Y N 3.376 123.668 120.300 -0.014 0.000 2.442 172 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 172 Y C -2.186 173.709 175.900 -0.009 0.000 1.129 172 Y CA -1.810 56.288 58.100 -0.005 0.000 1.365 172 Y CB 0.462 38.930 38.460 0.013 0.000 1.233 172 Y HN 0.389 nan 8.280 nan 0.000 0.529 173 P HA 0.022 nan 4.420 nan 0.000 0.255 173 P C 0.493 177.819 177.300 0.044 0.000 1.161 173 P CA 2.282 65.269 63.100 -0.187 0.000 0.768 173 P CB 0.064 31.553 31.700 -0.352 0.000 0.746 174 G N 2.417 111.253 108.800 0.060 0.000 2.268 174 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.240 174 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.240 174 G C 0.415 175.378 174.900 0.105 0.000 1.010 174 G CA 0.183 45.335 45.100 0.087 0.000 0.618 174 G HN 0.755 nan 8.290 nan 0.000 0.516 175 S N 0.867 116.662 115.700 0.158 0.000 2.572 175 S HA 0.531 4.999 4.470 -0.004 0.000 0.279 175 S C 0.368 175.006 174.600 0.064 0.000 1.341 175 S CA 0.177 58.442 58.200 0.109 0.000 1.043 175 S CB 1.330 64.612 63.200 0.135 0.000 0.887 175 S HN 0.577 nan 8.310 nan 0.000 0.516 176 K N 1.354 121.779 120.400 0.041 0.000 2.258 176 K HA 0.136 4.454 4.320 -0.004 0.000 0.264 176 K C 0.900 177.517 176.600 0.029 0.000 1.007 176 K CA -0.428 55.877 56.287 0.029 0.000 0.941 176 K CB 0.479 32.990 32.500 0.020 0.000 0.966 176 K HN 0.609 nan 8.250 nan 0.000 0.480 177 K N 1.355 121.769 120.400 0.024 0.000 2.515 177 K HA -0.128 4.190 4.320 -0.004 0.000 0.196 177 K C 0.122 176.736 176.600 0.023 0.000 1.038 177 K CA 1.376 57.676 56.287 0.023 0.000 0.967 177 K CB -0.016 32.494 32.500 0.017 0.000 0.780 177 K HN 0.604 nan 8.250 nan 0.000 0.483 178 D N -0.939 119.474 120.400 0.020 0.000 2.535 178 D HA 0.048 4.686 4.640 -0.004 0.000 0.229 178 D C -0.284 176.026 176.300 0.017 0.000 1.238 178 D CA -0.348 53.663 54.000 0.018 0.000 0.824 178 D CB 0.168 40.977 40.800 0.014 0.000 1.045 178 D HN -0.056 nan 8.370 nan 0.000 0.500 179 E N 0.755 120.966 120.200 0.019 0.000 2.390 179 E HA 0.293 4.641 4.350 -0.004 0.000 0.261 179 E C -0.192 176.416 176.600 0.014 0.000 1.076 179 E CA 0.111 56.519 56.400 0.013 0.000 0.905 179 E CB 1.172 30.878 29.700 0.011 0.000 0.984 179 E HN 0.275 nan 8.360 nan 0.000 0.427 180 E N 1.182 121.386 120.200 0.007 0.000 2.393 180 E HA 0.244 4.592 4.350 -0.004 0.000 0.273 180 E C -1.022 175.577 176.600 -0.001 0.000 0.918 180 E CA -0.959 55.446 56.400 0.009 0.000 0.773 180 E CB 1.452 31.157 29.700 0.009 0.000 1.275 180 E HN 0.334 nan 8.360 nan 0.000 0.451 181 N N 1.993 120.695 118.700 0.003 0.000 2.518 181 N HA 0.152 4.890 4.740 -0.004 0.000 0.266 181 N C -0.808 174.697 175.510 -0.008 0.000 1.196 181 N CA 0.428 53.475 53.050 -0.005 0.000 0.947 181 N CB 0.597 39.090 38.487 0.009 0.000 1.098 181 N HN 0.260 nan 8.380 nan 0.000 0.450 182 K N 1.616 122.007 120.400 -0.016 0.000 2.427 182 K HA 0.592 4.910 4.320 -0.004 0.000 0.252 182 K C -0.977 175.612 176.600 -0.019 0.000 0.931 182 K CA -0.656 55.617 56.287 -0.022 0.000 0.793 182 K CB 2.008 34.490 32.500 -0.030 0.000 1.211 182 K HN 0.227 nan 8.250 nan 0.000 0.426 183 L N 0.428 121.638 121.223 -0.022 0.000 2.491 183 L HA 0.367 4.705 4.340 -0.004 0.000 0.254 183 L C -0.448 176.406 176.870 -0.025 0.000 1.048 183 L CA -0.535 54.301 54.840 -0.006 0.000 0.855 183 L CB 2.261 44.328 42.059 0.013 0.000 1.466 183 L HN 0.799 nan 8.230 nan 0.000 0.409 184 S N -0.239 115.464 115.700 0.005 0.000 2.654 184 S HA 0.683 5.151 4.470 -0.004 0.000 0.283 184 S C 1.008 175.628 174.600 0.034 0.000 1.180 184 S CA -0.061 58.137 58.200 -0.003 0.000 1.021 184 S CB 1.582 64.806 63.200 0.039 0.000 1.018 184 S HN 0.819 nan 8.310 nan 0.000 0.532 185 A N 1.019 123.860 122.820 0.035 0.000 1.917 185 A HA -0.120 4.198 4.320 -0.004 0.000 0.219 185 A C 1.883 179.516 177.584 0.082 0.000 1.182 185 A CA 2.018 54.093 52.037 0.064 0.000 0.633 185 A CB -1.589 17.473 19.000 0.104 0.000 0.819 185 A HN 1.052 nan 8.150 nan 0.000 0.448 186 Y N 1.278 121.569 120.300 -0.015 0.000 2.097 186 Y HA -0.283 4.265 4.550 -0.004 0.000 0.282 186 Y C 2.105 177.992 175.900 -0.021 0.000 1.152 186 Y CA 2.247 60.335 58.100 -0.019 0.000 1.136 186 Y CB -0.287 38.163 38.460 -0.018 0.000 0.975 186 Y HN 0.398 nan 8.280 nan 0.000 0.498 187 D N -0.341 120.128 120.400 0.115 0.000 2.103 187 D HA -0.221 4.417 4.640 -0.004 0.000 0.190 187 D C 2.460 178.729 176.300 -0.051 0.000 0.997 187 D CA 2.023 56.040 54.000 0.028 0.000 0.833 187 D CB -0.818 40.033 40.800 0.085 0.000 0.961 187 D HN 0.329 nan 8.370 nan 0.000 0.447 188 V N 1.883 121.783 119.914 -0.024 0.000 2.278 188 V HA -0.325 3.793 4.120 -0.004 0.000 0.251 188 V C 2.643 178.680 176.094 -0.096 0.000 1.062 188 V CA 2.122 64.400 62.300 -0.038 0.000 1.038 188 V CB -0.993 30.817 31.823 -0.022 0.000 0.646 188 V HN 0.229 nan 8.190 nan 0.000 0.447 189 A N -0.134 122.611 122.820 -0.125 0.000 1.892 189 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 189 A C 2.168 179.612 177.584 -0.234 0.000 1.188 189 A CA 2.420 54.355 52.037 -0.170 0.000 0.631 189 A CB -0.632 18.253 19.000 -0.192 0.000 0.822 189 A HN 0.544 nan 8.150 nan 0.000 0.447 190 I N -0.520 119.870 120.570 -0.301 0.000 2.127 190 I HA -0.251 3.917 4.170 -0.004 0.000 0.241 190 I C 2.397 178.260 176.117 -0.423 0.000 1.075 190 I CA 1.482 62.569 61.300 -0.355 0.000 1.334 190 I CB -0.592 37.210 38.000 -0.331 0.000 1.040 190 I HN 0.182 nan 8.210 nan 0.000 0.405 191 V N 1.278 120.997 119.914 -0.325 0.000 2.252 191 V HA -0.361 3.757 4.120 -0.004 0.000 0.249 191 V C 2.782 178.710 176.094 -0.277 0.000 1.056 191 V CA 2.200 64.285 62.300 -0.357 0.000 1.022 191 V CB -1.233 30.570 31.823 -0.032 0.000 0.641 191 V HN 0.536 nan 8.190 nan 0.000 0.445 192 A N 0.090 122.811 122.820 -0.165 0.000 1.892 192 A HA -0.315 4.003 4.320 -0.004 0.000 0.218 192 A C 2.406 179.908 177.584 -0.138 0.000 1.188 192 A CA 2.475 54.446 52.037 -0.110 0.000 0.631 192 A CB -0.630 18.309 19.000 -0.103 0.000 0.822 192 A HN 0.540 nan 8.150 nan 0.000 0.447 193 R N -0.432 119.950 120.500 -0.198 0.000 2.073 193 R HA -0.161 4.177 4.340 -0.004 0.000 0.234 193 R C 1.913 178.081 176.300 -0.220 0.000 1.134 193 R CA 1.831 57.814 56.100 -0.195 0.000 0.952 193 R CB -0.357 29.814 30.300 -0.214 0.000 0.850 193 R HN 0.525 nan 8.270 nan 0.000 0.433 194 N N 0.903 119.382 118.700 -0.369 0.000 2.104 194 N HA -0.195 4.542 4.740 -0.004 0.000 0.190 194 N C 1.666 177.130 175.510 -0.077 0.000 1.024 194 N CA 1.207 54.014 53.050 -0.406 0.000 0.853 194 N CB -0.445 37.397 38.487 -1.074 0.000 1.008 194 N HN 0.192 nan 8.380 nan 0.000 0.424 195 L N 1.284 122.514 121.223 0.012 0.000 2.017 195 L HA -0.000 4.338 4.340 -0.004 0.000 0.208 195 L C 1.906 178.831 176.870 0.092 0.000 1.073 195 L CA 1.408 56.414 54.840 0.278 0.000 0.745 195 L CB -0.519 41.699 42.059 0.266 0.000 0.894 195 L HN 0.121 nan 8.230 nan 0.000 0.432 196 I N -0.907 119.661 120.570 -0.003 0.000 2.676 196 I HA -0.228 3.940 4.170 -0.004 0.000 0.259 196 I C 2.207 178.277 176.117 -0.078 0.000 1.194 196 I CA 0.925 62.201 61.300 -0.041 0.000 1.473 196 I CB -0.357 37.612 38.000 -0.051 0.000 1.096 196 I HN 0.292 nan 8.210 nan 0.000 0.443 197 K N 0.629 120.970 120.400 -0.098 0.000 2.098 197 K HA -0.109 4.209 4.320 -0.004 0.000 0.203 197 K C 2.101 178.597 176.600 -0.173 0.000 1.051 197 K CA 0.728 56.944 56.287 -0.119 0.000 0.957 197 K CB -0.011 32.419 32.500 -0.117 0.000 0.738 197 K HN -0.035 nan 8.250 nan 0.000 0.447 198 K N 0.387 120.642 120.400 -0.241 0.000 2.116 198 K HA -0.041 4.277 4.320 -0.004 0.000 0.203 198 K C -0.098 176.028 176.600 -0.791 0.000 1.052 198 K CA 1.111 57.085 56.287 -0.521 0.000 0.952 198 K CB 0.235 32.369 32.500 -0.610 0.000 0.729 198 K HN 0.016 nan 8.250 nan 0.000 0.446 199 Y N -0.119 120.061 120.300 -0.200 0.000 2.658 199 Y HA 0.329 4.877 4.550 -0.003 0.000 0.362 199 Y C -2.160 173.546 175.900 -0.325 0.000 1.017 199 Y CA -2.803 55.076 58.100 -0.369 0.000 1.134 199 Y CB 1.373 39.416 38.460 -0.694 0.000 1.144 199 Y HN 0.084 nan 8.280 nan 0.000 0.655 200 P HA -0.177 nan 4.420 nan 0.000 0.219 200 P C 0.970 178.225 177.300 -0.074 0.000 1.146 200 P CA 1.475 64.526 63.100 -0.081 0.000 0.808 200 P CB 0.399 32.060 31.700 -0.064 0.000 0.779 201 Q N -0.640 119.099 119.800 -0.102 0.000 2.181 201 Q HA -0.117 4.221 4.340 -0.004 0.000 0.205 201 Q C 2.110 178.096 176.000 -0.023 0.000 0.980 201 Q CA 0.928 56.700 55.803 -0.052 0.000 0.862 201 Q CB -1.753 26.972 28.738 -0.020 0.000 0.905 201 Q HN 0.115 nan 8.270 nan 0.000 0.429 202 V N 0.523 120.365 119.914 -0.121 0.000 2.453 202 V HA -0.262 3.856 4.120 -0.004 0.000 0.252 202 V C 1.696 177.840 176.094 0.083 0.000 1.068 202 V CA 1.564 63.895 62.300 0.053 0.000 1.070 202 V CB -0.269 31.582 31.823 0.045 0.000 0.664 202 V HN 0.451 nan 8.190 nan 0.000 0.461 203 L N -0.432 120.815 121.223 0.040 0.000 2.201 203 L HA -0.084 4.254 4.340 -0.004 0.000 0.212 203 L C 2.553 179.462 176.870 0.064 0.000 1.105 203 L CA 1.215 56.087 54.840 0.052 0.000 0.775 203 L CB -0.629 41.447 42.059 0.027 0.000 0.913 203 L HN 0.329 nan 8.230 nan 0.000 0.440 204 E N 0.060 120.296 120.200 0.060 0.000 2.338 204 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 204 E C 2.042 178.688 176.600 0.077 0.000 1.007 204 E CA 0.945 57.382 56.400 0.063 0.000 0.849 204 E CB 0.153 29.887 29.700 0.058 0.000 0.774 204 E HN 0.585 nan 8.360 nan 0.000 0.506 205 I N 0.365 120.991 120.570 0.094 0.000 2.681 205 I HA -0.138 4.030 4.170 -0.004 0.000 0.247 205 I C 2.289 178.465 176.117 0.098 0.000 1.091 205 I CA 1.202 62.562 61.300 0.099 0.000 1.442 205 I CB -0.456 37.616 38.000 0.120 0.000 1.219 205 I HN 0.042 nan 8.210 nan 0.000 0.451 206 T N -0.891 113.728 114.554 0.109 0.000 2.897 206 T HA -0.227 4.121 4.350 -0.004 0.000 0.271 206 T C 1.754 176.529 174.700 0.124 0.000 1.084 206 T CA 1.122 63.294 62.100 0.120 0.000 1.123 206 T CB -0.368 68.579 68.868 0.131 0.000 0.865 206 T HN 0.232 nan 8.240 nan 0.000 0.496 207 K N 1.426 121.891 120.400 0.108 0.000 2.283 207 K HA -0.018 4.300 4.320 -0.004 0.000 0.202 207 K C 0.304 176.959 176.600 0.092 0.000 1.048 207 K CA 0.579 56.929 56.287 0.106 0.000 0.948 207 K CB -0.014 32.538 32.500 0.086 0.000 0.742 207 K HN 0.403 nan 8.250 nan 0.000 0.458 208 K N 1.139 121.588 120.400 0.081 0.000 2.339 208 K HA 0.050 4.368 4.320 -0.004 0.000 0.286 208 K C -2.150 174.485 176.600 0.057 0.000 1.050 208 K CA -1.541 54.784 56.287 0.064 0.000 0.956 208 K CB 1.124 33.660 32.500 0.060 0.000 0.990 208 K HN -0.066 nan 8.250 nan 0.000 0.475 209 P HA -0.107 nan 4.420 nan 0.000 0.221 209 P C -0.367 176.942 177.300 0.015 0.000 1.155 209 P CA 0.726 63.835 63.100 0.015 0.000 0.812 209 P CB 0.423 32.117 31.700 -0.010 0.000 0.801 210 S N -3.539 112.173 115.700 0.020 0.000 2.607 210 S HA 0.755 5.223 4.470 -0.004 0.000 0.273 210 S C -0.595 174.026 174.600 0.035 0.000 1.148 210 S CA -0.567 57.647 58.200 0.024 0.000 0.833 210 S CB 2.049 65.255 63.200 0.010 0.000 1.130 210 S HN -0.021 nan 8.310 nan 0.000 0.470 211 S N -0.497 115.230 115.700 0.044 0.000 2.755 211 S HA 0.780 5.248 4.470 -0.004 0.000 0.286 211 S C -1.653 172.988 174.600 0.067 0.000 1.207 211 S CA -0.519 57.714 58.200 0.055 0.000 0.892 211 S CB 1.154 64.394 63.200 0.065 0.000 1.240 211 S HN 0.990 nan 8.310 nan 0.000 0.525 212 T N 1.983 116.585 114.554 0.080 0.000 2.841 212 T HA 0.645 4.993 4.350 -0.004 0.000 0.283 212 T C -1.763 173.023 174.700 0.144 0.000 1.000 212 T CA -0.144 62.008 62.100 0.087 0.000 0.977 212 T CB 1.048 69.941 68.868 0.042 0.000 0.979 212 T HN 0.384 nan 8.240 nan 0.000 0.446 213 F N 3.224 123.176 119.950 0.002 0.000 2.552 213 F HA 0.548 5.072 4.527 -0.004 0.000 0.369 213 F C 0.450 176.268 175.800 0.030 0.000 1.112 213 F CA -0.997 56.997 58.000 -0.010 0.000 1.129 213 F CB 0.084 39.048 39.000 -0.060 0.000 1.360 213 F HN 0.909 nan 8.300 nan 0.000 0.473 214 A N 3.408 125.912 122.820 -0.527 0.000 2.914 214 A HA 0.246 4.564 4.320 -0.004 0.000 0.280 214 A C 1.193 178.700 177.584 -0.128 0.000 1.447 214 A CA 1.030 52.876 52.037 -0.318 0.000 0.759 214 A CB -2.115 16.681 19.000 -0.338 0.000 1.034 214 A HN 2.513 nan 8.150 nan 0.000 0.529 218 I N -0.601 120.010 120.570 0.068 0.000 2.569 218 I HA 0.836 5.003 4.170 -0.004 0.000 0.296 218 I C -0.324 175.818 176.117 0.042 0.000 1.028 218 I CA -0.719 60.616 61.300 0.057 0.000 1.082 218 I CB 2.246 40.285 38.000 0.066 0.000 1.264 218 I HN 0.413 nan 8.210 nan 0.000 0.429 219 T N 3.331 117.907 114.554 0.036 0.000 2.902 219 T HA 0.280 4.628 4.350 -0.004 0.000 0.283 219 T C 0.111 174.843 174.700 0.053 0.000 1.009 219 T CA -0.363 61.760 62.100 0.037 0.000 1.051 219 T CB 1.624 70.513 68.868 0.035 0.000 0.999 219 T HN 0.740 nan 8.240 nan 0.000 0.474 220 S N 0.547 116.282 115.700 0.059 0.000 2.614 220 S HA 0.247 4.715 4.470 -0.004 0.000 0.265 220 S C 1.409 176.088 174.600 0.132 0.000 1.303 220 S CA -0.271 57.979 58.200 0.083 0.000 1.000 220 S CB 0.401 63.647 63.200 0.077 0.000 0.935 220 S HN 0.865 nan 8.310 nan 0.000 0.551 221 T N 0.256 114.884 114.554 0.124 0.000 3.069 221 T HA 0.209 4.557 4.350 -0.004 0.000 0.252 221 T C 0.422 175.159 174.700 0.062 0.000 1.053 221 T CA -0.320 61.842 62.100 0.103 0.000 0.964 221 T CB -0.316 68.598 68.868 0.078 0.000 1.005 221 T HN 0.435 nan 8.240 nan 0.000 0.532 222 N N 1.567 120.323 118.700 0.093 0.000 2.439 222 N HA 0.161 4.899 4.740 -0.004 0.000 0.243 222 N C -1.015 174.359 175.510 -0.226 0.000 1.088 222 N CA -0.365 52.662 53.050 -0.038 0.000 0.940 222 N CB 0.003 38.580 38.487 0.150 0.000 1.180 222 N HN 0.156 nan 8.380 nan 0.000 0.505 226 E N 1.033 121.372 120.200 0.232 0.000 2.502 226 E HA 0.335 4.683 4.350 -0.004 0.000 0.261 226 E C 0.458 177.017 176.600 -0.068 0.000 0.974 226 E CA 1.338 57.785 56.400 0.078 0.000 0.936 226 E CB 0.449 30.157 29.700 0.015 0.000 0.926 226 E HN 0.787 nan 8.360 nan 0.000 0.459 230 A N 0.094 122.571 122.820 -0.571 0.000 2.708 230 A HA 0.388 4.706 4.320 -0.004 0.000 0.293 230 A C -0.072 177.394 177.584 -0.197 0.000 1.303 230 A CA -0.354 51.491 52.037 -0.320 0.000 0.949 230 A CB -1.043 17.790 19.000 -0.278 0.000 1.121 230 A HN 0.322 nan 8.150 nan 0.000 0.542 231 Y N 1.222 121.378 120.300 -0.239 0.000 2.993 231 Y HA 0.069 4.617 4.550 -0.004 0.000 0.340 231 Y C 0.494 176.364 175.900 -0.051 0.000 1.273 231 Y CA 0.942 58.956 58.100 -0.144 0.000 1.545 231 Y CB 0.318 38.712 38.460 -0.109 0.000 1.275 231 Y HN 0.331 nan 8.280 nan 0.000 0.617 232 R N 4.919 124.841 120.500 -0.963 0.000 2.631 232 R HA 0.242 4.580 4.340 -0.004 0.000 0.289 232 R C -0.448 175.430 176.300 -0.704 0.000 1.303 232 R CA -0.137 55.578 56.100 -0.643 0.000 0.989 232 R CB 0.837 31.109 30.300 -0.047 0.000 1.208 232 R HN 1.072 nan 8.270 nan 0.000 0.461 233 G N 0.262 108.546 108.800 -0.860 0.000 2.257 233 G HA2 0.193 4.151 3.960 -0.004 0.000 0.235 233 G HA3 0.193 4.151 3.960 -0.004 0.000 0.235 233 G C 1.035 175.884 174.900 -0.086 0.000 1.225 233 G CA 1.091 46.045 45.100 -0.244 0.000 0.878 233 G HN 0.860 nan 8.290 nan 0.000 0.505 234 G N 1.024 109.818 108.800 -0.010 0.000 2.213 234 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.236 234 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.236 234 G C 0.295 175.134 174.900 -0.102 0.000 0.991 234 G CA 0.184 45.248 45.100 -0.061 0.000 0.629 234 G HN 0.700 nan 8.290 nan 0.000 0.517 235 F N 2.159 122.087 119.950 -0.037 0.000 2.384 235 F HA 0.536 5.060 4.527 -0.004 0.000 0.338 235 F C 0.839 176.669 175.800 0.050 0.000 1.103 235 F CA 0.323 58.333 58.000 0.017 0.000 1.157 235 F CB 1.501 40.511 39.000 0.017 0.000 1.167 235 F HN 0.185 nan 8.300 nan 0.000 0.529 236 D N 0.632 121.189 120.400 0.261 0.000 2.848 236 D HA 0.191 4.829 4.640 -0.004 0.000 0.303 236 D C -0.272 176.150 176.300 0.203 0.000 1.665 236 D CA -0.163 53.959 54.000 0.203 0.000 0.807 236 D CB -0.336 40.530 40.800 0.110 0.000 1.288 236 D HN 0.567 nan 8.370 nan 0.000 0.441 237 G N 0.473 109.461 108.800 0.313 0.000 2.666 237 G HA2 0.619 4.577 3.960 -0.004 0.000 0.303 237 G HA3 0.619 4.577 3.960 -0.004 0.000 0.303 237 G C 0.043 175.060 174.900 0.195 0.000 1.412 237 G CA -0.512 44.711 45.100 0.204 0.000 0.979 237 G HN 0.117 nan 8.290 nan 0.000 0.507 238 L N -0.627 120.664 121.223 0.113 0.000 6.983 238 L HA -0.122 4.216 4.340 -0.004 0.000 0.053 238 L C 0.022 176.942 176.870 0.083 0.000 2.415 238 L CA 1.754 56.619 54.840 0.041 0.000 1.311 238 L CB -1.032 40.982 42.059 -0.075 0.000 3.055 238 L HN 1.071 nan 8.230 nan 0.000 1.178 239 K N -0.227 120.176 120.400 0.006 0.000 2.653 239 K HA 0.438 4.756 4.320 -0.004 0.000 0.274 239 K C -0.561 176.173 176.600 0.223 0.000 0.974 239 K CA -0.015 56.372 56.287 0.167 0.000 0.868 239 K CB 1.727 34.301 32.500 0.123 0.000 1.408 239 K HN 0.635 nan 8.250 nan 0.000 0.397 240 T N -0.694 114.094 114.554 0.389 0.000 2.754 240 T HA 0.726 5.074 4.350 -0.004 0.000 0.286 240 T C 0.477 175.259 174.700 0.138 0.000 0.997 240 T CA -0.006 62.282 62.100 0.313 0.000 0.982 240 T CB 1.157 70.166 68.868 0.234 0.000 1.027 240 T HN 0.929 nan 8.240 nan 0.000 0.529 241 G N 0.071 108.923 108.800 0.086 0.000 2.761 241 G HA2 0.547 4.505 3.960 -0.004 0.000 0.296 241 G HA3 0.547 4.505 3.960 -0.004 0.000 0.296 241 G C -1.200 173.707 174.900 0.012 0.000 1.416 241 G CA -0.818 44.308 45.100 0.042 0.000 1.105 241 G HN 0.882 nan 8.290 nan 0.000 0.565 242 T N 0.128 114.684 114.554 0.003 0.000 2.952 242 T HA 0.809 5.157 4.350 -0.004 0.000 0.305 242 T C -0.701 173.997 174.700 -0.003 0.000 1.064 242 T CA -0.716 61.377 62.100 -0.012 0.000 1.008 242 T CB 2.207 71.060 68.868 -0.025 0.000 1.078 242 T HN 0.858 nan 8.240 nan 0.000 0.459 243 T N 0.629 115.180 114.554 -0.004 0.000 2.977 243 T HA 0.223 4.571 4.350 -0.004 0.000 0.345 243 T C -0.018 174.683 174.700 0.002 0.000 1.562 243 T CA -0.589 61.512 62.100 0.003 0.000 1.090 243 T CB 1.370 70.243 68.868 0.008 0.000 1.383 243 T HN 0.507 nan 8.240 nan 0.000 0.484 244 D N 2.051 122.455 120.400 0.006 0.000 2.172 244 D HA -0.122 4.516 4.640 -0.004 0.000 0.196 244 D C 1.573 177.879 176.300 0.009 0.000 0.999 244 D CA 1.493 55.497 54.000 0.007 0.000 0.856 244 D CB 0.329 41.135 40.800 0.010 0.000 0.934 244 D HN 0.544 nan 8.370 nan 0.000 0.453 245 K N 0.037 120.444 120.400 0.011 0.000 2.262 245 K HA 0.144 4.461 4.320 -0.004 0.000 0.200 245 K C 1.066 177.677 176.600 0.018 0.000 1.049 245 K CA 0.406 56.701 56.287 0.015 0.000 0.979 245 K CB 0.530 33.037 32.500 0.013 0.000 0.773 245 K HN -0.052 nan 8.250 nan 0.000 0.474 246 A N 1.753 124.581 122.820 0.013 0.000 3.290 246 A HA 0.402 4.720 4.320 -0.004 0.000 0.297 246 A C 0.833 178.422 177.584 0.008 0.000 1.285 246 A CA -0.126 51.921 52.037 0.016 0.000 1.060 246 A CB -0.575 18.431 19.000 0.010 0.000 1.114 246 A HN 0.270 nan 8.150 nan 0.000 0.601 247 G N 0.819 109.622 108.800 0.004 0.000 2.710 247 G HA2 -0.259 3.699 3.960 -0.004 0.000 1.014 247 G HA3 -0.259 3.699 3.960 -0.004 0.000 1.014 247 G C 0.151 175.022 174.900 -0.048 0.000 1.220 247 G CA 0.511 45.598 45.100 -0.022 0.000 0.825 247 G HN 0.685 nan 8.290 nan 0.000 0.779 248 E N 0.525 120.670 120.200 -0.093 0.000 1.936 248 E HA 0.420 4.768 4.350 -0.004 0.000 0.267 248 E C -0.283 176.245 176.600 -0.119 0.000 1.076 248 E CA -0.205 56.111 56.400 -0.141 0.000 0.870 248 E CB 0.663 30.220 29.700 -0.239 0.000 1.093 248 E HN 0.307 nan 8.360 nan 0.000 0.411 249 S N 2.203 117.868 115.700 -0.059 0.000 2.651 249 S HA 0.653 5.120 4.470 -0.004 0.000 0.291 249 S C -0.750 173.892 174.600 0.069 0.000 1.141 249 S CA -0.700 57.500 58.200 -0.000 0.000 1.027 249 S CB 1.067 64.281 63.200 0.022 0.000 1.043 249 S HN 0.417 nan 8.310 nan 0.000 0.530 250 F N 0.895 120.781 119.950 -0.107 0.000 2.639 250 F HA 0.477 5.002 4.527 -0.004 0.000 0.320 250 F C -1.830 173.973 175.800 0.005 0.000 1.128 250 F CA -0.784 57.166 58.000 -0.084 0.000 1.037 250 F CB 0.893 39.758 39.000 -0.225 0.000 1.288 250 F HN 0.335 nan 8.300 nan 0.000 0.463 251 V N 5.377 124.870 119.914 -0.700 0.000 2.347 251 V HA 0.812 4.930 4.120 -0.004 0.000 0.280 251 V C 0.286 175.752 176.094 -1.047 0.000 1.021 251 V CA -0.138 61.812 62.300 -0.583 0.000 0.847 251 V CB 1.009 32.674 31.823 -0.263 0.000 0.990 251 V HN 1.008 nan 8.190 nan 0.000 0.444 252 G N 2.196 110.590 108.800 -0.677 0.000 2.537 252 G HA2 0.689 4.646 3.960 -0.004 0.000 0.308 252 G HA3 0.689 4.646 3.960 -0.004 0.000 0.308 252 G C -0.913 174.025 174.900 0.064 0.000 1.237 252 G CA -0.609 44.361 45.100 -0.216 0.000 0.968 252 G HN 0.599 nan 8.290 nan 0.000 0.481 253 T N -0.959 113.684 114.554 0.150 0.000 3.071 253 T HA 0.646 4.994 4.350 -0.004 0.000 0.311 253 T C -0.755 173.733 174.700 -0.353 0.000 1.042 253 T CA -0.231 61.807 62.100 -0.104 0.000 1.028 253 T CB 1.693 70.529 68.868 -0.055 0.000 1.068 253 T HN 0.872 nan 8.240 nan 0.000 0.451 254 T N 2.328 116.554 114.554 -0.546 0.000 2.778 254 T HA 0.776 5.124 4.350 -0.004 0.000 0.293 254 T C -1.745 172.754 174.700 -0.335 0.000 1.144 254 T CA -0.413 61.314 62.100 -0.622 0.000 1.010 254 T CB 1.582 69.731 68.868 -1.198 0.000 1.325 254 T HN 0.492 nan 8.240 nan 0.000 0.515 255 V N 2.289 122.049 119.914 -0.256 0.000 2.525 255 V HA 0.720 4.838 4.120 -0.004 0.000 0.299 255 V C -0.742 175.265 176.094 -0.145 0.000 1.034 255 V CA -0.565 61.635 62.300 -0.166 0.000 0.863 255 V CB 1.393 33.146 31.823 -0.116 0.000 0.999 255 V HN 0.936 nan 8.190 nan 0.000 0.423 256 E N 3.854 123.978 120.200 -0.127 0.000 2.311 256 E HA 0.447 4.795 4.350 -0.004 0.000 0.281 256 E C -0.424 176.128 176.600 -0.079 0.000 0.905 256 E CA -0.661 55.681 56.400 -0.097 0.000 0.778 256 E CB 1.355 30.991 29.700 -0.106 0.000 1.240 256 E HN 0.599 nan 8.360 nan 0.000 0.410 257 K N 2.118 122.480 120.400 -0.064 0.000 3.088 257 K HA -0.251 4.067 4.320 -0.004 0.000 0.273 257 K C 0.310 176.856 176.600 -0.090 0.000 1.111 257 K CA 0.706 56.956 56.287 -0.062 0.000 0.803 257 K CB -1.992 30.480 32.500 -0.047 0.000 1.226 257 K HN 1.082 nan 8.250 nan 0.000 0.485 261 V N 5.736 125.562 119.914 -0.147 0.000 2.715 261 V HA 0.600 4.718 4.120 -0.004 0.000 0.310 261 V C 0.082 176.102 176.094 -0.124 0.000 1.054 261 V CA -0.749 61.472 62.300 -0.130 0.000 0.928 261 V CB 2.064 33.814 31.823 -0.121 0.000 1.007 261 V HN 0.632 nan 8.190 nan 0.000 0.437 262 I N 2.369 122.882 120.570 -0.095 0.000 2.362 262 I HA 0.367 4.534 4.170 -0.004 0.000 0.289 262 I C 0.048 176.140 176.117 -0.041 0.000 0.994 262 I CA -0.030 61.222 61.300 -0.080 0.000 1.158 262 I CB 1.900 39.844 38.000 -0.095 0.000 1.315 262 I HN 0.536 nan 8.210 nan 0.000 0.451 263 T N 5.915 120.461 114.554 -0.013 0.000 2.824 263 T HA 0.556 4.903 4.350 -0.004 0.000 0.280 263 T C -0.509 174.186 174.700 -0.007 0.000 0.995 263 T CA -0.332 61.796 62.100 0.045 0.000 1.009 263 T CB 1.421 70.384 68.868 0.159 0.000 0.955 263 T HN 0.214 nan 8.240 nan 0.000 0.452 264 V N 4.765 124.704 119.914 0.041 0.000 2.462 264 V HA 0.374 4.492 4.120 -0.004 0.000 0.288 264 V C -0.554 175.590 176.094 0.083 0.000 1.020 264 V CA -0.757 61.555 62.300 0.020 0.000 0.857 264 V CB 1.767 33.599 31.823 0.015 0.000 1.013 264 V HN 0.678 nan 8.190 nan 0.000 0.431 265 V N 6.545 126.507 119.914 0.080 0.000 2.293 265 V HA 0.431 4.549 4.120 -0.004 0.000 0.275 265 V C 0.100 176.241 176.094 0.078 0.000 1.021 265 V CA -0.324 62.037 62.300 0.101 0.000 0.815 265 V CB 1.298 33.190 31.823 0.115 0.000 1.025 265 V HN 0.618 nan 8.190 nan 0.000 0.448 266 L N 4.069 125.354 121.223 0.103 0.000 2.399 266 L HA 0.411 4.749 4.340 -0.004 0.000 0.266 266 L C 1.226 178.155 176.870 0.099 0.000 1.114 266 L CA -0.473 54.431 54.840 0.107 0.000 0.804 266 L CB 0.622 42.768 42.059 0.144 0.000 1.146 266 L HN 0.869 nan 8.230 nan 0.000 0.451 267 N N 1.904 120.646 118.700 0.070 0.000 1.874 267 N HA -0.199 4.538 4.740 -0.004 0.000 0.333 267 N C -0.386 175.115 175.510 -0.015 0.000 1.214 267 N CA 0.068 53.130 53.050 0.020 0.000 0.856 267 N CB 0.245 38.755 38.487 0.038 0.000 1.109 267 N HN 0.702 nan 8.380 nan 0.000 0.525 268 A N 3.569 126.354 122.820 -0.059 0.000 2.396 268 A HA 0.161 4.479 4.320 -0.004 0.000 0.279 268 A C -0.123 177.404 177.584 -0.095 0.000 1.165 268 A CA -0.549 51.439 52.037 -0.081 0.000 0.824 268 A CB 0.342 19.271 19.000 -0.118 0.000 1.100 268 A HN 0.736 nan 8.150 nan 0.000 0.516 269 D N 1.824 122.191 120.400 -0.054 0.000 2.424 269 D HA 0.153 4.791 4.640 -0.004 0.000 0.244 269 D C 0.392 176.709 176.300 0.028 0.000 1.134 269 D CA 0.769 54.757 54.000 -0.019 0.000 0.881 269 D CB 0.396 41.187 40.800 -0.014 0.000 1.191 269 D HN 0.724 nan 8.370 nan 0.000 0.445 276 Y N 1.280 121.684 120.300 0.173 0.000 2.955 276 Y HA 0.620 5.168 4.550 -0.004 0.000 0.386 276 Y C 1.779 177.737 175.900 0.096 0.000 1.069 276 Y CA 0.022 58.258 58.100 0.226 0.000 1.764 276 Y CB -0.856 37.807 38.460 0.338 0.000 1.646 276 Y HN 0.141 nan 8.280 nan 0.000 0.486 277 A N 1.772 124.610 122.820 0.030 0.000 1.899 277 A HA -0.401 3.916 4.320 -0.004 0.000 0.230 277 A C 2.508 180.008 177.584 -0.141 0.000 1.593 277 A CA 2.956 54.945 52.037 -0.081 0.000 0.728 277 A CB -0.704 18.128 19.000 -0.280 0.000 0.848 277 A HN 0.721 nan 8.150 nan 0.000 0.490 278 R N -1.849 118.448 120.500 -0.339 0.000 2.148 278 R HA -0.043 4.294 4.340 -0.004 0.000 0.227 278 R C 1.750 177.766 176.300 -0.473 0.000 1.103 278 R CA 1.893 57.729 56.100 -0.440 0.000 0.983 278 R CB -0.516 29.406 30.300 -0.630 0.000 0.874 278 R HN 0.463 nan 8.270 nan 0.000 0.451 279 F N 1.376 121.246 119.950 -0.133 0.000 2.270 279 F HA 0.115 4.640 4.527 -0.004 0.000 0.295 279 F C 2.426 178.194 175.800 -0.053 0.000 1.087 279 F CA 1.152 59.032 58.000 -0.200 0.000 1.365 279 F CB -0.673 38.171 39.000 -0.259 0.000 1.056 279 F HN -0.061 nan 8.300 nan 0.000 0.506 280 T N 0.072 114.720 114.554 0.157 0.000 2.777 280 T HA -0.134 4.214 4.350 -0.004 0.000 0.266 280 T C 2.331 177.090 174.700 0.099 0.000 1.040 280 T CA 1.350 63.531 62.100 0.134 0.000 1.141 280 T CB -0.571 68.376 68.868 0.133 0.000 0.868 280 T HN 0.264 nan 8.240 nan 0.000 0.444 281 A N 1.218 124.078 122.820 0.065 0.000 1.898 281 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 281 A C 2.550 180.207 177.584 0.122 0.000 1.181 281 A CA 1.978 54.064 52.037 0.080 0.000 0.620 281 A CB -1.188 17.835 19.000 0.038 0.000 0.819 281 A HN 0.458 nan 8.150 nan 0.000 0.442 282 T N -0.603 114.028 114.554 0.129 0.000 2.708 282 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 282 T C 2.284 177.102 174.700 0.197 0.000 1.037 282 T CA 1.704 63.926 62.100 0.204 0.000 1.146 282 T CB -0.372 68.673 68.868 0.295 0.000 0.865 282 T HN 0.491 nan 8.240 nan 0.000 0.435 283 S N 0.828 116.621 115.700 0.155 0.000 2.359 283 S HA -0.174 4.294 4.470 -0.004 0.000 0.224 283 S C 2.390 177.048 174.600 0.097 0.000 1.035 283 S CA 1.897 60.179 58.200 0.137 0.000 1.018 283 S CB -0.676 62.583 63.200 0.099 0.000 0.876 283 S HN 0.575 nan 8.310 nan 0.000 0.448 284 S N 0.995 116.752 115.700 0.095 0.000 2.359 284 S HA -0.135 4.333 4.470 -0.004 0.000 0.223 284 S C 1.132 175.710 174.600 -0.037 0.000 1.039 284 S CA 1.093 59.338 58.200 0.074 0.000 1.042 284 S CB -0.942 62.354 63.200 0.160 0.000 0.915 284 S HN 0.447 nan 8.310 nan 0.000 0.439 288 Y N 3.062 123.140 120.300 -0.369 0.000 2.081 288 Y HA -0.135 4.413 4.550 -0.004 0.000 0.280 288 Y C 2.236 178.018 175.900 -0.197 0.000 1.163 288 Y CA 2.002 59.836 58.100 -0.443 0.000 1.135 288 Y CB -0.625 37.187 38.460 -1.079 0.000 0.970 288 Y HN 0.011 nan 8.280 nan 0.000 0.498 289 I N -0.518 119.884 120.570 -0.281 0.000 2.163 289 I HA -0.373 3.795 4.170 -0.004 0.000 0.243 289 I C 2.447 178.517 176.117 -0.079 0.000 1.085 289 I CA 1.894 63.106 61.300 -0.146 0.000 1.347 289 I CB -0.654 37.361 38.000 0.025 0.000 1.044 289 I HN 0.176 nan 8.210 nan 0.000 0.408 290 S N 0.220 115.870 115.700 -0.082 0.000 2.447 290 S HA -0.107 4.361 4.470 -0.004 0.000 0.233 290 S C 1.841 176.388 174.600 -0.088 0.000 1.006 290 S CA 1.464 59.629 58.200 -0.058 0.000 0.957 290 S CB -0.194 62.976 63.200 -0.050 0.000 0.773 290 S HN 0.610 nan 8.310 nan 0.000 0.507 291 S N -0.523 115.085 115.700 -0.153 0.000 2.540 291 S HA 0.176 4.644 4.470 -0.004 0.000 0.218 291 S C 1.101 175.551 174.600 -0.249 0.000 0.977 291 S CA -0.059 58.047 58.200 -0.157 0.000 0.918 291 S CB 0.195 63.323 63.200 -0.120 0.000 0.806 291 S HN 0.300 nan 8.310 nan 0.000 0.496 292 T N 0.689 115.014 114.554 -0.381 0.000 2.978 292 T HA 0.451 4.799 4.350 -0.004 0.000 0.248 292 T C -0.337 173.906 174.700 -0.761 0.000 1.018 292 T CA 0.179 61.900 62.100 -0.631 0.000 1.026 292 T CB 0.044 68.290 68.868 -1.037 0.000 1.032 292 T HN 0.370 nan 8.240 nan 0.000 0.485 293 F N 0.584 120.436 119.950 -0.164 0.000 2.618 293 F HA 0.736 5.262 4.527 -0.003 0.000 0.332 293 F C 0.269 176.030 175.800 -0.065 0.000 1.061 293 F CA -0.893 57.055 58.000 -0.087 0.000 0.974 293 F CB 2.135 41.091 39.000 -0.072 0.000 1.310 293 F HN -0.260 nan 8.300 nan 0.000 0.491 294 T N 0.937 115.598 114.554 0.178 0.000 2.830 294 T HA 0.490 4.838 4.350 -0.004 0.000 0.322 294 T C -2.111 172.648 174.700 0.098 0.000 1.501 294 T CA -0.553 61.600 62.100 0.089 0.000 1.036 294 T CB 0.916 69.809 68.868 0.043 0.000 1.379 294 T HN 0.340 nan 8.240 nan 0.000 0.493 295 L N 3.506 124.769 121.223 0.067 0.000 2.282 295 L HA 0.550 4.888 4.340 -0.004 0.000 0.287 295 L C 0.558 177.569 176.870 0.235 0.000 1.075 295 L CA 0.069 54.974 54.840 0.110 0.000 0.839 295 L CB 0.447 42.477 42.059 -0.049 0.000 1.219 295 L HN 0.474 nan 8.230 nan 0.000 0.434 296 R N 4.106 124.711 120.500 0.174 0.000 2.198 296 R HA 0.290 4.627 4.340 -0.004 0.000 0.339 296 R C -0.040 176.275 176.300 0.025 0.000 1.020 296 R CA -0.619 55.546 56.100 0.108 0.000 0.864 296 R CB 0.439 30.758 30.300 0.031 0.000 1.105 296 R HN 0.567 nan 8.270 nan 0.000 0.463 297 K N 4.590 124.904 120.400 -0.143 0.000 2.368 297 K HA 0.082 4.400 4.320 -0.004 0.000 0.282 297 K C 0.295 176.696 176.600 -0.332 0.000 1.035 297 K CA -0.152 55.780 56.287 -0.592 0.000 0.973 297 K CB 0.546 32.260 32.500 -1.310 0.000 0.957 297 K HN 0.659 nan 8.250 nan 0.000 0.474 298 I N -0.344 120.044 120.570 -0.303 0.000 4.025 298 I HA 0.167 4.335 4.170 -0.004 0.000 0.336 298 I C -0.942 175.076 176.117 -0.165 0.000 1.390 298 I CA -0.620 60.563 61.300 -0.195 0.000 1.099 298 I CB 0.912 38.821 38.000 -0.152 0.000 1.049 298 I HN 0.281 nan 8.210 nan 0.000 0.394 299 V N -0.376 119.399 119.914 -0.232 0.000 2.777 299 V HA 0.484 4.602 4.120 -0.004 0.000 0.306 299 V C -0.433 175.545 176.094 -0.193 0.000 1.112 299 V CA -0.647 61.551 62.300 -0.169 0.000 0.917 299 V CB 1.549 33.281 31.823 -0.152 0.000 1.018 299 V HN 0.063 nan 8.190 nan 0.000 0.426 300 Q N 1.562 121.280 119.800 -0.138 0.000 2.316 300 Q HA 0.370 4.707 4.340 -0.004 0.000 0.215 300 Q C -0.276 175.669 176.000 -0.092 0.000 1.020 300 Q CA -0.216 55.515 55.803 -0.120 0.000 0.970 300 Q CB 0.985 29.669 28.738 -0.090 0.000 1.187 300 Q HN 0.807 nan 8.270 nan 0.000 0.546 301 Q N -0.600 119.158 119.800 -0.070 0.000 2.274 301 Q HA 0.373 4.711 4.340 -0.004 0.000 0.256 301 Q C 0.202 176.181 176.000 -0.034 0.000 0.927 301 Q CA 0.608 56.384 55.803 -0.045 0.000 0.939 301 Q CB 0.572 29.292 28.738 -0.029 0.000 1.201 301 Q HN 0.890 nan 8.270 nan 0.000 0.426 302 G N 4.134 112.919 108.800 -0.026 0.000 2.241 302 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.244 302 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.244 302 G C -0.129 174.758 174.900 -0.022 0.000 0.998 302 G CA 0.219 45.308 45.100 -0.019 0.000 0.621 302 G HN 0.630 nan 8.290 nan 0.000 0.519 303 D N 0.867 121.248 120.400 -0.033 0.000 2.354 303 D HA 0.686 5.324 4.640 -0.004 0.000 0.247 303 D C 0.562 176.848 176.300 -0.023 0.000 1.138 303 D CA 0.881 54.860 54.000 -0.036 0.000 0.958 303 D CB 1.289 42.057 40.800 -0.054 0.000 1.144 303 D HN 0.740 nan 8.370 nan 0.000 0.458 304 A N 1.085 123.893 122.820 -0.019 0.000 2.324 304 A HA 0.424 4.742 4.320 -0.004 0.000 0.330 304 A C -1.048 176.545 177.584 0.015 0.000 1.165 304 A CA -0.598 51.445 52.037 0.010 0.000 0.813 304 A CB 0.417 19.423 19.000 0.011 0.000 1.197 304 A HN 0.562 nan 8.150 nan 0.000 0.484 305 Y N 1.076 121.340 120.300 -0.060 0.000 2.357 305 Y HA 0.127 4.676 4.550 -0.003 0.000 0.340 305 Y C 1.045 176.916 175.900 -0.047 0.000 1.260 305 Y CA 0.606 58.663 58.100 -0.072 0.000 1.425 305 Y CB 0.642 39.053 38.460 -0.081 0.000 1.326 305 Y HN 0.711 nan 8.280 nan 0.000 0.580 306 Q N 4.849 124.341 119.800 -0.513 0.000 2.574 306 Q HA 0.009 4.347 4.340 -0.004 0.000 0.236 306 Q C -0.765 175.209 176.000 -0.044 0.000 1.343 306 Q CA 1.079 56.711 55.803 -0.285 0.000 0.870 306 Q CB -0.847 27.621 28.738 -0.451 0.000 1.655 306 Q HN 0.636 nan 8.270 nan 0.000 0.544 307 D N -0.890 119.513 120.400 0.006 0.000 2.941 307 D HA -0.107 4.530 4.640 -0.004 0.000 0.196 307 D C -1.239 175.111 176.300 0.084 0.000 0.994 307 D CA 0.269 54.295 54.000 0.044 0.000 0.899 307 D CB -1.138 39.691 40.800 0.049 0.000 0.885 307 D HN 0.221 nan 8.370 nan 0.000 0.420 322 A N 6.096 128.933 122.820 0.029 0.000 2.347 322 A HA 0.738 5.056 4.320 -0.004 0.000 0.287 322 A C 0.121 177.721 177.584 0.027 0.000 1.199 322 A CA -0.332 51.722 52.037 0.028 0.000 0.851 322 A CB 0.573 19.595 19.000 0.037 0.000 1.118 322 A HN 1.013 nan 8.150 nan 0.000 0.525 323 V N 0.349 120.272 119.914 0.016 0.000 2.789 323 V HA 0.866 4.984 4.120 -0.004 0.000 0.311 323 V C 0.304 176.398 176.094 -0.001 0.000 1.073 323 V CA -0.658 61.648 62.300 0.010 0.000 0.921 323 V CB 1.026 32.849 31.823 0.001 0.000 1.009 323 V HN 1.652 nan 8.190 nan 0.000 0.426 324 A N 5.286 128.101 122.820 -0.008 0.000 2.567 324 A HA 0.451 4.769 4.320 -0.004 0.000 0.240 324 A C -1.165 176.410 177.584 -0.015 0.000 1.053 324 A CA -0.027 51.998 52.037 -0.019 0.000 0.755 324 A CB -0.213 18.759 19.000 -0.046 0.000 0.978 324 A HN 0.917 nan 8.150 nan 0.000 0.507 325 P HA 0.175 nan 4.420 nan 0.000 0.268 325 P C -0.316 176.988 177.300 0.007 0.000 1.329 325 P CA 0.498 63.599 63.100 0.001 0.000 0.899 325 P CB 0.338 32.042 31.700 0.006 0.000 1.378 326 E N 0.354 120.557 120.200 0.005 0.000 2.451 326 E HA 0.213 4.561 4.350 -0.004 0.000 0.295 326 E C -1.631 174.967 176.600 -0.003 0.000 0.966 326 E CA -0.531 55.880 56.400 0.019 0.000 0.808 326 E CB 0.248 29.977 29.700 0.048 0.000 1.242 326 E HN -0.292 nan 8.360 nan 0.000 0.412 327 D N 3.792 124.185 120.400 -0.012 0.000 2.570 327 D HA 0.068 4.706 4.640 -0.004 0.000 0.243 327 D C -0.128 176.114 176.300 -0.097 0.000 1.171 327 D CA 1.018 54.962 54.000 -0.093 0.000 0.879 327 D CB 0.172 40.928 40.800 -0.074 0.000 1.143 327 D HN 0.385 nan 8.370 nan 0.000 0.511 328 I N 2.971 123.390 120.570 -0.251 0.000 2.331 328 I HA 0.227 4.394 4.170 -0.004 0.000 0.292 328 I C -0.322 175.545 176.117 -0.416 0.000 0.998 328 I CA -0.587 60.507 61.300 -0.344 0.000 1.267 328 I CB 0.445 38.090 38.000 -0.592 0.000 1.386 328 I HN 0.292 nan 8.210 nan 0.000 0.476 329 Y N 5.982 126.128 120.300 -0.257 0.000 2.587 329 Y HA 0.748 5.296 4.550 -0.004 0.000 0.337 329 Y C -0.255 175.537 175.900 -0.181 0.000 1.065 329 Y CA -0.806 57.191 58.100 -0.172 0.000 1.126 329 Y CB 1.578 39.999 38.460 -0.065 0.000 1.279 329 Y HN 0.274 nan 8.280 nan 0.000 0.489 330 L N 1.804 123.056 121.223 0.048 0.000 2.409 330 L HA 0.527 4.865 4.340 -0.004 0.000 0.262 330 L C -1.119 175.803 176.870 0.086 0.000 0.992 330 L CA -0.806 54.025 54.840 -0.015 0.000 0.817 330 L CB 2.401 44.280 42.059 -0.299 0.000 1.350 330 L HN 0.433 nan 8.230 nan 0.000 0.411 331 I N 1.770 122.436 120.570 0.161 0.000 2.471 331 I HA 0.209 4.377 4.170 -0.004 0.000 0.286 331 I C 0.068 176.332 176.117 0.245 0.000 1.079 331 I CA 0.304 61.714 61.300 0.183 0.000 1.398 331 I CB 0.873 38.961 38.000 0.146 0.000 1.403 331 I HN 0.620 nan 8.210 nan 0.000 0.530 332 E N 6.909 127.249 120.200 0.234 0.000 2.293 332 E HA 0.356 4.704 4.350 -0.004 0.000 0.270 332 E C -0.840 175.881 176.600 0.201 0.000 0.879 332 E CA -1.010 55.519 56.400 0.216 0.000 0.756 332 E CB 1.778 31.547 29.700 0.116 0.000 1.208 332 E HN 0.477 nan 8.360 nan 0.000 0.428 333 R N 3.036 123.617 120.500 0.135 0.000 2.389 333 R HA 0.229 4.567 4.340 -0.004 0.000 0.295 333 R C -0.785 175.459 176.300 -0.094 0.000 1.075 333 R CA -0.399 55.632 56.100 -0.115 0.000 1.005 333 R CB 0.774 31.006 30.300 -0.113 0.000 0.987 333 R HN 0.295 nan 8.270 nan 0.000 0.452 334 V N 4.754 124.571 119.914 -0.161 0.000 2.555 334 V HA 0.235 4.353 4.120 -0.004 0.000 0.286 334 V C 1.350 177.396 176.094 -0.080 0.000 1.044 334 V CA 1.019 63.261 62.300 -0.096 0.000 1.026 334 V CB 1.036 32.797 31.823 -0.105 0.000 0.981 334 V HN 1.140 nan 8.190 nan 0.000 0.480 335 G N 3.966 112.740 108.800 -0.043 0.000 2.159 335 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.256 335 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.256 335 G C 0.170 175.057 174.900 -0.020 0.000 0.977 335 G CA 0.249 45.331 45.100 -0.030 0.000 0.652 335 G HN 0.761 nan 8.290 nan 0.000 0.531 336 N N 0.826 119.516 118.700 -0.016 0.000 2.518 336 N HA 0.368 5.106 4.740 -0.004 0.000 0.266 336 N C 0.663 176.181 175.510 0.014 0.000 1.196 336 N CA 0.059 53.111 53.050 0.003 0.000 0.947 336 N CB 0.277 38.775 38.487 0.017 0.000 1.098 336 N HN 0.445 nan 8.380 nan 0.000 0.450 337 Q N 1.382 121.193 119.800 0.019 0.000 2.301 337 Q HA 0.077 4.415 4.340 -0.004 0.000 0.262 337 Q C -0.357 175.659 176.000 0.028 0.000 1.168 337 Q CA -0.011 55.804 55.803 0.020 0.000 0.908 337 Q CB -0.094 28.656 28.738 0.020 0.000 1.348 337 Q HN 0.540 nan 8.270 nan 0.000 0.441 338 S N 1.864 117.577 115.700 0.022 0.000 2.503 338 S HA 0.268 4.736 4.470 -0.004 0.000 0.317 338 S C -0.032 174.583 174.600 0.025 0.000 1.162 338 S CA -0.527 57.688 58.200 0.024 0.000 1.124 338 S CB 0.325 63.532 63.200 0.012 0.000 1.207 338 S HN 0.427 nan 8.310 nan 0.000 0.538 339 S N 2.409 118.133 115.700 0.040 0.000 2.240 339 S HA 0.109 4.576 4.470 -0.004 0.000 0.281 339 S C -0.927 173.718 174.600 0.075 0.000 0.842 339 S CA -0.912 57.314 58.200 0.043 0.000 0.942 339 S CB 0.571 63.791 63.200 0.032 0.000 1.241 339 S HN 0.819 nan 8.310 nan 0.000 0.407 340 Q N 1.408 121.260 119.800 0.086 0.000 2.256 340 Q HA 0.577 4.914 4.340 -0.004 0.000 0.254 340 Q C -0.633 175.442 176.000 0.126 0.000 0.916 340 Q CA -0.813 55.086 55.803 0.159 0.000 0.932 340 Q CB 0.957 29.815 28.738 0.200 0.000 1.207 340 Q HN 0.419 nan 8.270 nan 0.000 0.426 341 S N 1.862 117.658 115.700 0.161 0.000 3.489 341 S HA 0.161 4.629 4.470 -0.004 0.000 0.227 341 S C 0.522 175.177 174.600 0.093 0.000 1.360 341 S CA -0.711 57.537 58.200 0.080 0.000 0.934 341 S CB 0.224 63.467 63.200 0.072 0.000 1.410 341 S HN 0.628 nan 8.310 nan 0.000 0.483 342 V N 0.957 120.882 119.914 0.019 0.000 3.063 342 V HA 0.274 4.392 4.120 -0.004 0.000 0.379 342 V C 0.078 175.986 176.094 -0.310 0.000 1.310 342 V CA -0.487 61.792 62.300 -0.036 0.000 1.333 342 V CB -0.759 30.852 31.823 -0.353 0.000 1.331 342 V HN 0.767 nan 8.190 nan 0.000 0.527 343 Q N 0.712 120.294 119.800 -0.364 0.000 2.508 343 Q HA 0.579 4.917 4.340 -0.004 0.000 0.247 343 Q C -1.740 173.640 176.000 -1.034 0.000 1.047 343 Q CA -0.607 54.722 55.803 -0.789 0.000 0.783 343 Q CB 1.384 29.929 28.738 -0.322 0.000 1.172 343 Q HN 0.407 nan 8.270 nan 0.000 0.515 344 F N 1.152 121.003 119.950 -0.165 0.000 2.607 344 F HA 0.260 4.785 4.527 -0.004 0.000 0.322 344 F C -0.377 175.383 175.800 -0.067 0.000 1.176 344 F CA -0.756 57.200 58.000 -0.073 0.000 0.977 344 F CB 2.553 41.553 39.000 -0.001 0.000 1.242 344 F HN 0.353 nan 8.300 nan 0.000 0.465 345 T N 6.243 120.934 114.554 0.228 0.000 2.762 345 T HA 0.574 4.922 4.350 -0.004 0.000 0.303 345 T C -2.761 172.062 174.700 0.205 0.000 0.977 345 T CA -1.848 60.355 62.100 0.173 0.000 0.961 345 T CB 0.341 69.272 68.868 0.106 0.000 0.944 345 T HN 0.152 nan 8.240 nan 0.000 0.481 346 P HA 0.484 nan 4.420 nan 0.000 0.290 346 P C -1.005 176.361 177.300 0.110 0.000 1.276 346 P CA -0.542 62.624 63.100 0.110 0.000 0.808 346 P CB 0.989 32.740 31.700 0.085 0.000 0.966 361 V N 3.765 123.709 119.914 0.050 0.000 3.604 361 V HA 0.761 4.879 4.120 -0.004 0.000 0.277 361 V C 1.228 177.372 176.094 0.083 0.000 1.399 361 V CA 0.806 63.142 62.300 0.060 0.000 1.034 361 V CB 0.333 32.182 31.823 0.043 0.000 0.824 361 V HN 1.210 nan 8.190 nan 0.000 0.439 362 G N -1.527 107.319 108.800 0.078 0.000 2.725 362 G HA2 0.669 4.627 3.960 -0.004 0.000 0.288 362 G HA3 0.669 4.627 3.960 -0.004 0.000 0.288 362 G C -2.128 172.822 174.900 0.084 0.000 1.399 362 G CA -0.565 44.600 45.100 0.109 0.000 0.859 362 G HN 0.179 nan 8.290 nan 0.000 0.479 363 H N -0.720 118.380 119.070 0.050 0.000 2.538 363 H HA 0.564 5.118 4.556 -0.003 0.000 0.353 363 H C -0.679 174.690 175.328 0.069 0.000 1.109 363 H CA -0.468 55.612 56.048 0.055 0.000 1.192 363 H CB 2.138 31.921 29.762 0.034 0.000 1.555 363 H HN 0.283 nan 8.280 nan 0.000 0.518 364 L N 3.747 124.988 121.223 0.030 0.000 2.277 364 L HA 0.385 4.723 4.340 -0.004 0.000 0.284 364 L C -0.687 176.302 176.870 0.199 0.000 1.028 364 L CA -0.256 54.618 54.840 0.057 0.000 0.835 364 L CB 0.697 42.740 42.059 -0.027 0.000 1.215 364 L HN 0.656 nan 8.230 nan 0.000 0.425 365 T N 2.857 117.493 114.554 0.137 0.000 2.797 365 T HA 0.263 4.610 4.350 -0.004 0.000 0.279 365 T C -0.881 173.937 174.700 0.196 0.000 0.991 365 T CA -0.248 61.963 62.100 0.185 0.000 0.979 365 T CB 1.134 70.092 68.868 0.150 0.000 0.943 365 T HN 0.294 nan 8.240 nan 0.000 0.444 366 Y N 2.589 122.949 120.300 0.100 0.000 2.327 366 Y HA 0.348 4.896 4.550 -0.004 0.000 0.336 366 Y C 0.163 176.088 175.900 0.041 0.000 1.035 366 Y CA -1.435 56.705 58.100 0.068 0.000 1.165 366 Y CB 0.618 39.168 38.460 0.151 0.000 1.181 366 Y HN 0.639 nan 8.280 nan 0.000 0.494 367 E N 4.908 125.291 120.200 0.304 0.000 2.028 367 E HA 0.037 4.385 4.350 -0.004 0.000 0.275 367 E C -1.002 175.513 176.600 -0.141 0.000 1.171 367 E CA -0.354 56.077 56.400 0.051 0.000 1.186 367 E CB -0.080 29.688 29.700 0.115 0.000 1.256 367 E HN 0.544 nan 8.360 nan 0.000 0.474 368 D N 1.962 121.966 120.400 -0.659 0.000 2.434 368 D HA -0.045 4.593 4.640 -0.004 0.000 0.252 368 D C 0.286 176.455 176.300 -0.218 0.000 1.185 368 D CA 0.539 54.053 54.000 -0.810 0.000 0.886 368 D CB 0.698 41.001 40.800 -0.827 0.000 1.148 368 D HN 0.155 nan 8.370 nan 0.000 0.483 369 K N 2.183 122.537 120.400 -0.077 0.000 2.387 369 K HA 0.066 4.384 4.320 -0.004 0.000 0.203 369 K C -0.214 176.411 176.600 0.040 0.000 1.030 369 K CA -0.228 56.064 56.287 0.007 0.000 1.099 369 K CB 0.778 33.302 32.500 0.041 0.000 0.863 369 K HN 0.217 nan 8.250 nan 0.000 0.529 370 D N 1.789 122.220 120.400 0.052 0.000 2.736 370 D HA 0.157 4.795 4.640 -0.004 0.000 0.293 370 D C -0.832 175.522 176.300 0.090 0.000 1.241 370 D CA -0.286 53.769 54.000 0.091 0.000 0.965 370 D CB 0.054 40.937 40.800 0.138 0.000 0.992 370 D HN 0.016 nan 8.370 nan 0.000 0.510 371 L N 2.383 123.648 121.223 0.070 0.000 2.305 371 L HA 0.444 4.781 4.340 -0.004 0.000 0.281 371 L C 0.395 177.297 176.870 0.053 0.000 1.085 371 L CA -0.623 54.253 54.840 0.061 0.000 0.813 371 L CB 1.312 43.417 42.059 0.077 0.000 1.157 371 L HN 0.104 nan 8.230 nan 0.000 0.436 372 I N 2.638 123.226 120.570 0.030 0.000 2.336 372 I HA 0.493 4.661 4.170 -0.004 0.000 0.292 372 I C 1.084 177.201 176.117 -0.001 0.000 0.991 372 I CA -0.135 61.187 61.300 0.037 0.000 1.227 372 I CB 1.325 39.368 38.000 0.071 0.000 1.366 372 I HN 0.877 nan 8.210 nan 0.000 0.466 373 G N 5.273 114.068 108.800 -0.008 0.000 2.565 373 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.295 373 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.295 373 G C 0.489 175.385 174.900 -0.007 0.000 1.165 373 G CA 0.225 45.310 45.100 -0.025 0.000 0.977 373 G HN 0.645 nan 8.290 nan 0.000 0.546 374 Q N 1.839 121.641 119.800 0.003 0.000 2.403 374 Q HA 0.349 4.687 4.340 -0.004 0.000 0.203 374 Q C 2.022 178.073 176.000 0.084 0.000 0.932 374 Q CA 1.193 57.009 55.803 0.021 0.000 0.945 374 Q CB 0.437 29.166 28.738 -0.013 0.000 1.045 374 Q HN 1.923 nan 8.270 nan 0.000 0.511 375 G N 0.701 109.541 108.800 0.066 0.000 4.890 375 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.221 375 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.221 375 G C -0.331 174.563 174.900 -0.010 0.000 1.472 375 G CA 0.036 45.199 45.100 0.105 0.000 0.962 375 G HN 0.299 nan 8.290 nan 0.000 0.671 376 Y N 0.002 120.323 120.300 0.036 0.000 2.553 376 Y HA 0.610 5.158 4.550 -0.004 0.000 0.347 376 Y C 1.231 177.182 175.900 0.085 0.000 1.019 376 Y CA -0.515 57.601 58.100 0.026 0.000 1.032 376 Y CB 1.325 39.780 38.460 -0.009 0.000 1.284 376 Y HN 0.486 nan 8.280 nan 0.000 0.466 377 I N -1.766 118.875 120.570 0.118 0.000 3.684 377 I HA 0.233 4.401 4.170 -0.004 0.000 0.304 377 I C 0.366 176.471 176.117 -0.020 0.000 1.278 377 I CA 0.509 61.762 61.300 -0.078 0.000 1.272 377 I CB 0.086 37.825 38.000 -0.436 0.000 1.029 377 I HN 0.451 nan 8.210 nan 0.000 0.458 378 T N -1.058 113.549 114.554 0.087 0.000 2.907 378 T HA 0.296 4.644 4.350 -0.004 0.000 0.290 378 T C 0.539 175.268 174.700 0.048 0.000 1.066 378 T CA -0.275 61.850 62.100 0.041 0.000 1.012 378 T CB 2.172 71.043 68.868 0.006 0.000 1.184 378 T HN 0.025 nan 8.240 nan 0.000 0.522 379 T N 1.097 115.651 114.554 -0.001 0.000 3.044 379 T HA 0.282 4.630 4.350 -0.004 0.000 0.250 379 T C 0.256 174.900 174.700 -0.093 0.000 1.081 379 T CA 0.358 62.441 62.100 -0.028 0.000 1.040 379 T CB -0.112 68.749 68.868 -0.013 0.000 0.962 379 T HN 0.560 nan 8.240 nan 0.000 0.506 380 E N 1.176 121.313 120.200 -0.104 0.000 2.318 380 E HA 0.505 4.852 4.350 -0.004 0.000 0.265 380 E C -0.503 175.942 176.600 -0.258 0.000 1.069 380 E CA -0.571 55.744 56.400 -0.141 0.000 0.893 380 E CB 0.806 30.446 29.700 -0.101 0.000 1.076 380 E HN -0.075 nan 8.360 nan 0.000 0.414 381 R N 1.190 121.545 120.500 -0.242 0.000 2.803 381 R HA 0.378 4.716 4.340 -0.004 0.000 0.276 381 R C -2.605 173.610 176.300 -0.142 0.000 0.978 381 R CA -2.609 53.307 56.100 -0.306 0.000 0.939 381 R CB 0.681 30.816 30.300 -0.275 0.000 1.179 381 R HN 0.284 nan 8.270 nan 0.000 0.472 382 P HA 0.002 nan 4.420 nan 0.000 0.256 382 P C -1.018 176.177 177.300 -0.175 0.000 1.173 382 P CA 0.454 63.490 63.100 -0.106 0.000 0.768 382 P CB 0.389 32.247 31.700 0.264 0.000 0.758 383 S N 2.849 118.264 115.700 -0.474 0.000 2.557 383 S HA 0.750 5.218 4.470 -0.004 0.000 0.291 383 S C -0.993 173.282 174.600 -0.541 0.000 1.116 383 S CA -0.813 57.262 58.200 -0.208 0.000 0.992 383 S CB 0.829 64.095 63.200 0.110 0.000 1.028 383 S HN 0.068 nan 8.310 nan 0.000 0.484 384 F N 0.923 120.816 119.950 -0.096 0.000 2.493 384 F HA 0.504 5.029 4.527 -0.003 0.000 0.329 384 F C 0.804 176.403 175.800 -0.336 0.000 1.126 384 F CA -1.031 56.873 58.000 -0.160 0.000 0.937 384 F CB 1.110 40.050 39.000 -0.100 0.000 1.146 384 F HN 0.620 nan 8.300 nan 0.000 0.442 388 A N 1.275 124.104 122.820 0.015 0.000 2.331 388 A HA 0.668 4.986 4.320 -0.004 0.000 0.283 388 A C 0.224 177.814 177.584 0.011 0.000 1.142 388 A CA 0.024 52.069 52.037 0.015 0.000 0.812 388 A CB 0.272 19.283 19.000 0.017 0.000 1.074 388 A HN 1.011 nan 8.150 nan 0.000 0.497 389 D N 1.884 122.289 120.400 0.009 0.000 3.168 389 D HA 0.282 4.920 4.640 -0.004 0.000 0.255 389 D C -0.125 176.179 176.300 0.005 0.000 1.314 389 D CA -0.079 53.924 54.000 0.006 0.000 0.900 389 D CB 0.016 40.818 40.800 0.003 0.000 1.072 389 D HN 0.534 nan 8.370 nan 0.000 0.487 390 K N -0.482 119.922 120.400 0.007 0.000 2.809 390 K HA 0.245 4.563 4.320 -0.004 0.000 0.293 390 K C -1.477 175.127 176.600 0.007 0.000 1.061 390 K CA -0.735 55.556 56.287 0.006 0.000 0.837 390 K CB 1.463 33.966 32.500 0.006 0.000 1.524 390 K HN -0.078 nan 8.250 nan 0.000 0.370 391 K N 0.000 120.404 120.400 0.007 0.000 2.780 391 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 391 K CA 0.000 56.291 56.287 0.007 0.000 0.838 391 K CB 0.000 32.504 32.500 0.007 0.000 1.064 391 K HN 0.000 nan 8.250 nan 0.000 0.543