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 1gz3_1_D DATA FIRST_RESID 20 DATA SEQUENCE HIKEKGKPLM LNPRTNKGMA FTLQERQMLG LQGLLPPKIE TQDIQALRFH DATA SEQUENCE RNLKKMTSPL EKYIYIMGIQ ERNEKLFYRI LQDDIESLMP IVYTPTVGLA DATA SEQUENCE CSQYGHIFRR PKGLFISISD RGHVRSIVDN WPENHVKAVV VTDGERILGL DATA SEQUENCE GDLGVYGMGI PVGKLCLYTA CAGIRPDQCL PVCIDVGTDN IALLKDPFYM DATA SEQUENCE GLYQKRDRTQ QYDDLIDEFM KAITDRYGRN TLIQFEDFGN HNAFRFLRKY DATA SEQUENCE REKYCTFNDD IQGTAAVALA GLLAAQKVIS KPISEHKILF LGAGEAALGI DATA SEQUENCE ANLIVMSMVE NGLSEQEAQK KIWMFDKYGL LVKGRKAKID SYQEPFTHSA DATA SEQUENCE PESIPDTFED AVNILKPSTI IGVAGAGRLF TPDVIRAMAS INERPVIFAL DATA SEQUENCE SNPTAQAECT AEEAYTLTEG RCLFASGSPF GPVKLTDGRV FTPGQGNNVY DATA SEQUENCE IFPGVALAVI LCNTRHISDS VFLEAAKALT SQLTDEELAQ GRLYPPLANI DATA SEQUENCE QEVSINIAIK VTEYLYANKM AFVYPEPEDK AKYVKEQTWR SEYDSLLPDV DATA SEQUENCE YEWP 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.350 175.328 0.037 0.000 0.993 20 H CA 0.000 56.069 56.048 0.035 0.000 1.023 20 H CB 0.000 29.786 29.762 0.040 0.000 1.292 21 I N 1.228 121.914 120.570 0.194 0.000 7.989 21 I HA -0.223 3.941 4.170 -0.009 0.000 0.126 21 I C 1.020 177.181 176.117 0.073 0.000 1.847 21 I CA 0.140 61.509 61.300 0.115 0.000 2.041 21 I CB -0.720 37.348 38.000 0.113 0.000 3.747 21 I HN 0.653 nan 8.210 nan 0.000 0.170 22 K N 2.937 123.370 120.400 0.055 0.000 2.305 22 K HA 0.049 4.363 4.320 -0.009 0.000 0.199 22 K C 0.739 177.350 176.600 0.018 0.000 1.047 22 K CA 0.757 57.062 56.287 0.030 0.000 0.976 22 K CB 0.231 32.746 32.500 0.024 0.000 0.765 22 K HN 0.575 nan 8.250 nan 0.000 0.474 23 E N 1.544 121.757 120.200 0.022 0.000 2.373 23 E HA 0.097 4.442 4.350 -0.009 0.000 0.263 23 E C -0.397 176.203 176.600 0.000 0.000 1.073 23 E CA -0.015 56.390 56.400 0.009 0.000 0.894 23 E CB 0.705 30.413 29.700 0.012 0.000 1.008 23 E HN 0.078 nan 8.360 nan 0.000 0.420 24 K N 1.303 121.692 120.400 -0.019 0.000 2.509 24 K HA 0.737 5.051 4.320 -0.009 0.000 0.266 24 K C 0.009 176.575 176.600 -0.058 0.000 0.987 24 K CA -0.481 55.781 56.287 -0.042 0.000 0.868 24 K CB 1.395 33.871 32.500 -0.040 0.000 1.421 24 K HN 0.683 nan 8.250 nan 0.000 0.444 25 G N 1.764 110.510 108.800 -0.090 0.000 2.693 25 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.226 25 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.226 25 G C 0.384 175.228 174.900 -0.094 0.000 1.354 25 G CA 0.487 45.532 45.100 -0.092 0.000 0.873 25 G HN 0.876 nan 8.290 nan 0.000 0.562 26 K N 0.946 121.303 120.400 -0.073 0.000 2.107 26 K HA -0.113 4.202 4.320 -0.009 0.000 0.211 26 K C 0.130 176.710 176.600 -0.034 0.000 1.049 26 K CA 2.937 59.191 56.287 -0.055 0.000 0.927 26 K CB -1.265 31.212 32.500 -0.038 0.000 0.714 26 K HN 0.334 nan 8.250 nan 0.000 0.452 27 P HA -0.157 nan 4.420 nan 0.000 0.218 27 P C 0.875 178.180 177.300 0.009 0.000 1.146 27 P CA 1.144 64.238 63.100 -0.011 0.000 0.813 27 P CB 0.021 31.713 31.700 -0.013 0.000 0.778 28 L N -2.637 118.589 121.223 0.005 0.000 2.217 28 L HA -0.071 4.264 4.340 -0.009 0.000 0.211 28 L C 2.291 179.250 176.870 0.149 0.000 1.107 28 L CA 1.246 56.126 54.840 0.067 0.000 0.783 28 L CB -0.496 41.575 42.059 0.019 0.000 0.919 28 L HN 0.027 nan 8.230 nan 0.000 0.442 29 M N -1.233 118.418 119.600 0.085 0.000 2.394 29 M HA -0.069 4.405 4.480 -0.009 0.000 0.266 29 M C 2.044 178.391 176.300 0.079 0.000 1.098 29 M CA 1.170 56.551 55.300 0.135 0.000 1.149 29 M CB 0.046 32.690 32.600 0.072 0.000 1.369 29 M HN 0.152 nan 8.290 nan 0.000 0.450 30 L N -0.112 121.134 121.223 0.038 0.000 2.217 30 L HA -0.076 4.258 4.340 -0.009 0.000 0.211 30 L C 1.036 177.912 176.870 0.010 0.000 1.107 30 L CA 0.302 55.151 54.840 0.015 0.000 0.783 30 L CB -0.549 41.509 42.059 -0.001 0.000 0.919 30 L HN 0.282 nan 8.230 nan 0.000 0.442 31 N N 0.959 119.674 118.700 0.024 0.000 2.420 31 N HA 0.086 4.820 4.740 -0.009 0.000 0.249 31 N C -1.652 173.876 175.510 0.029 0.000 1.033 31 N CA -2.040 51.017 53.050 0.012 0.000 0.944 31 N CB 1.416 39.912 38.487 0.014 0.000 1.113 31 N HN -0.100 nan 8.380 nan 0.000 0.502 32 P HA -0.163 nan 4.420 nan 0.000 0.219 32 P C 1.095 178.425 177.300 0.050 0.000 1.146 32 P CA 0.860 63.968 63.100 0.014 0.000 0.808 32 P CB 0.568 32.249 31.700 -0.033 0.000 0.779 33 R N 0.757 121.284 120.500 0.045 0.000 2.096 33 R HA -0.085 4.250 4.340 -0.009 0.000 0.235 33 R C 2.219 178.586 176.300 0.113 0.000 1.127 33 R CA 2.426 58.573 56.100 0.079 0.000 0.968 33 R CB -1.121 29.203 30.300 0.042 0.000 0.861 33 R HN 0.294 nan 8.270 nan 0.000 0.440 34 T N -3.253 111.359 114.554 0.097 0.000 3.000 34 T HA 0.114 4.459 4.350 -0.009 0.000 0.248 34 T C 0.620 175.376 174.700 0.093 0.000 1.034 34 T CA -0.169 62.000 62.100 0.115 0.000 1.060 34 T CB -0.371 68.582 68.868 0.141 0.000 0.983 34 T HN 0.110 nan 8.240 nan 0.000 0.482 35 N N 1.971 120.733 118.700 0.103 0.000 2.411 35 N HA 0.061 4.796 4.740 -0.009 0.000 0.261 35 N C 0.472 175.861 175.510 -0.201 0.000 1.248 35 N CA 0.363 53.458 53.050 0.075 0.000 0.885 35 N CB 0.570 39.121 38.487 0.106 0.000 1.062 35 N HN 0.359 nan 8.380 nan 0.000 0.471 36 K N 2.261 122.217 120.400 -0.740 0.000 2.374 36 K HA 0.218 4.533 4.320 -0.009 0.000 0.202 36 K C 1.033 177.335 176.600 -0.497 0.000 1.040 36 K CA 0.126 55.867 56.287 -0.911 0.000 1.085 36 K CB 0.320 31.790 32.500 -1.717 0.000 0.873 36 K HN 0.794 nan 8.250 nan 0.000 0.539 37 G N 2.285 110.984 108.800 -0.168 0.000 2.566 37 G HA2 -0.380 3.575 3.960 -0.009 0.000 0.280 37 G HA3 -0.380 3.575 3.960 -0.009 0.000 0.280 37 G C 0.589 175.525 174.900 0.059 0.000 1.225 37 G CA 0.253 45.369 45.100 0.027 0.000 0.966 37 G HN 0.200 nan 8.290 nan 0.000 0.560 38 M N 1.684 121.309 119.600 0.041 0.000 2.722 38 M HA 0.185 4.660 4.480 -0.009 0.000 0.238 38 M C 2.440 178.738 176.300 -0.004 0.000 1.098 38 M CA 1.141 56.471 55.300 0.050 0.000 1.062 38 M CB -0.176 32.452 32.600 0.046 0.000 1.573 38 M HN 0.705 nan 8.290 nan 0.000 0.531 39 A N -0.225 122.512 122.820 -0.140 0.000 2.169 39 A HA 0.126 4.441 4.320 -0.009 0.000 0.212 39 A C 0.481 177.888 177.584 -0.295 0.000 1.153 39 A CA -0.130 51.752 52.037 -0.259 0.000 0.756 39 A CB -0.357 18.318 19.000 -0.542 0.000 0.813 39 A HN 0.356 nan 8.150 nan 0.000 0.471 40 F N 2.276 122.109 119.950 -0.195 0.000 2.578 40 F HA 0.134 4.655 4.527 -0.010 0.000 0.381 40 F C 1.672 177.417 175.800 -0.092 0.000 1.069 40 F CA 0.587 58.497 58.000 -0.149 0.000 1.231 40 F CB 0.628 39.565 39.000 -0.104 0.000 1.086 40 F HN 0.200 nan 8.300 nan 0.000 0.564 41 T N 1.860 116.487 114.554 0.122 0.000 2.802 41 T HA 0.048 4.393 4.350 -0.009 0.000 0.305 41 T C 1.048 175.786 174.700 0.062 0.000 1.053 41 T CA -0.916 61.224 62.100 0.066 0.000 1.058 41 T CB 0.947 69.842 68.868 0.046 0.000 0.988 41 T HN 0.588 nan 8.240 nan 0.000 0.539 42 L N 0.645 121.889 121.223 0.036 0.000 2.042 42 L HA -0.064 4.270 4.340 -0.009 0.000 0.210 42 L C 2.862 179.738 176.870 0.009 0.000 1.076 42 L CA 1.914 56.765 54.840 0.019 0.000 0.749 42 L CB -1.083 40.983 42.059 0.013 0.000 0.893 42 L HN 0.940 nan 8.230 nan 0.000 0.432 43 Q N -0.730 119.080 119.800 0.015 0.000 2.079 43 Q HA -0.223 4.112 4.340 -0.009 0.000 0.200 43 Q C 2.077 178.081 176.000 0.007 0.000 0.974 43 Q CA 1.909 57.718 55.803 0.009 0.000 0.840 43 Q CB -0.045 28.702 28.738 0.015 0.000 0.898 43 Q HN 0.660 nan 8.270 nan 0.000 0.430 44 E N -0.131 120.086 120.200 0.029 0.000 2.077 44 E HA -0.196 4.149 4.350 -0.009 0.000 0.193 44 E C 2.105 178.675 176.600 -0.049 0.000 0.989 44 E CA 0.934 57.352 56.400 0.030 0.000 0.800 44 E CB 0.005 29.785 29.700 0.132 0.000 0.746 44 E HN 0.298 nan 8.360 nan 0.000 0.452 45 R N 0.777 121.239 120.500 -0.062 0.000 2.081 45 R HA -0.146 4.189 4.340 -0.009 0.000 0.235 45 R C 2.443 178.682 176.300 -0.103 0.000 1.131 45 R CA 1.402 57.421 56.100 -0.134 0.000 0.960 45 R CB -0.217 30.030 30.300 -0.088 0.000 0.856 45 R HN 0.263 nan 8.270 nan 0.000 0.436 46 Q N 0.098 119.862 119.800 -0.060 0.000 2.046 46 Q HA -0.067 4.268 4.340 -0.009 0.000 0.200 46 Q C 2.165 178.134 176.000 -0.053 0.000 0.975 46 Q CA 1.265 57.037 55.803 -0.050 0.000 0.836 46 Q CB -0.032 28.686 28.738 -0.033 0.000 0.896 46 Q HN 0.354 nan 8.270 nan 0.000 0.428 47 M N 0.193 119.766 119.600 -0.046 0.000 2.254 47 M HA -0.062 4.413 4.480 -0.009 0.000 0.265 47 M C 1.393 177.661 176.300 -0.054 0.000 1.066 47 M CA 1.092 56.367 55.300 -0.042 0.000 1.123 47 M CB 0.208 32.793 32.600 -0.026 0.000 1.388 47 M HN 0.173 nan 8.290 nan 0.000 0.425 48 L N -0.637 120.540 121.223 -0.077 0.000 2.653 48 L HA 0.284 4.619 4.340 -0.009 0.000 0.231 48 L C 0.924 177.722 176.870 -0.120 0.000 1.153 48 L CA -0.198 54.585 54.840 -0.096 0.000 0.933 48 L CB -0.329 41.658 42.059 -0.121 0.000 1.175 48 L HN 0.507 nan 8.230 nan 0.000 0.473 49 G N 0.948 109.684 108.800 -0.106 0.000 2.246 49 G HA2 -0.272 3.682 3.960 -0.009 0.000 0.273 49 G HA3 -0.272 3.682 3.960 -0.009 0.000 0.273 49 G C 0.507 175.329 174.900 -0.130 0.000 1.055 49 G CA 0.334 45.374 45.100 -0.100 0.000 0.851 49 G HN 0.403 nan 8.290 nan 0.000 0.500 50 L N -1.270 119.850 121.223 -0.172 0.000 2.638 50 L HA 0.273 4.607 4.340 -0.009 0.000 0.232 50 L C 1.436 178.224 176.870 -0.137 0.000 1.099 50 L CA -0.230 54.486 54.840 -0.207 0.000 0.883 50 L CB 0.162 41.986 42.059 -0.393 0.000 1.136 50 L HN 0.297 nan 8.230 nan 0.000 0.492 51 Q N 1.204 120.943 119.800 -0.102 0.000 2.269 51 Q HA 0.227 4.561 4.340 -0.009 0.000 0.300 51 Q C 1.116 177.084 176.000 -0.053 0.000 1.070 51 Q CA 1.490 57.254 55.803 -0.065 0.000 0.957 51 Q CB 0.506 29.214 28.738 -0.051 0.000 1.131 51 Q HN 0.382 nan 8.270 nan 0.000 0.377 52 G N 3.005 111.781 108.800 -0.039 0.000 2.284 52 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.230 52 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.230 52 G C 0.537 175.419 174.900 -0.030 0.000 1.021 52 G CA 0.259 45.340 45.100 -0.030 0.000 0.619 52 G HN 0.572 nan 8.290 nan 0.000 0.510 53 L N 0.310 121.507 121.223 -0.044 0.000 2.509 53 L HA 0.462 4.796 4.340 -0.009 0.000 0.222 53 L C 1.039 177.896 176.870 -0.022 0.000 1.123 53 L CA 0.430 55.246 54.840 -0.039 0.000 0.856 53 L CB -0.022 41.999 42.059 -0.064 0.000 0.985 53 L HN 0.205 nan 8.230 nan 0.000 0.456 54 L N -1.084 120.129 121.223 -0.016 0.000 2.333 54 L HA 0.493 4.827 4.340 -0.009 0.000 0.263 54 L C -2.275 174.603 176.870 0.012 0.000 1.014 54 L CA -1.961 52.886 54.840 0.012 0.000 0.820 54 L CB 1.729 43.808 42.059 0.034 0.000 1.352 54 L HN -0.268 nan 8.230 nan 0.000 0.421 55 P HA 0.132 nan 4.420 nan 0.000 0.270 55 P C -2.134 175.177 177.300 0.017 0.000 1.223 55 P CA -0.907 62.204 63.100 0.017 0.000 0.785 55 P CB 0.136 31.849 31.700 0.022 0.000 0.923 56 P HA -0.159 nan 4.420 nan 0.000 0.217 56 P C 0.126 177.437 177.300 0.017 0.000 1.148 56 P CA 1.313 64.419 63.100 0.011 0.000 0.828 56 P CB 0.012 31.717 31.700 0.008 0.000 0.783 57 K N 0.894 121.306 120.400 0.021 0.000 2.524 57 K HA 0.015 4.330 4.320 -0.009 0.000 0.279 57 K C -0.259 176.359 176.600 0.030 0.000 0.993 57 K CA 0.676 56.977 56.287 0.024 0.000 1.030 57 K CB -0.293 32.223 32.500 0.026 0.000 0.891 57 K HN -0.084 nan 8.250 nan 0.000 0.488 58 I N 4.722 125.309 120.570 0.028 0.000 2.355 58 I HA 0.254 4.419 4.170 -0.009 0.000 0.288 58 I C 0.112 176.246 176.117 0.029 0.000 0.999 58 I CA -0.374 60.944 61.300 0.030 0.000 1.163 58 I CB 1.220 39.236 38.000 0.027 0.000 1.316 58 I HN 0.750 nan 8.210 nan 0.000 0.454 59 E N 3.642 123.860 120.200 0.029 0.000 2.249 59 E HA 0.549 4.893 4.350 -0.009 0.000 0.263 59 E C -0.208 176.422 176.600 0.049 0.000 0.950 59 E CA -0.736 55.688 56.400 0.039 0.000 0.827 59 E CB 2.121 31.850 29.700 0.047 0.000 1.220 59 E HN 0.613 nan 8.360 nan 0.000 0.411 60 T N -2.105 112.489 114.554 0.066 0.000 2.944 60 T HA 0.111 4.456 4.350 -0.009 0.000 0.284 60 T C 0.917 175.693 174.700 0.127 0.000 1.010 60 T CA -0.709 61.445 62.100 0.090 0.000 1.025 60 T CB 1.696 70.602 68.868 0.062 0.000 1.079 60 T HN 0.500 nan 8.240 nan 0.000 0.516 61 Q N -0.161 119.735 119.800 0.160 0.000 2.226 61 Q HA -0.163 4.171 4.340 -0.009 0.000 0.204 61 Q C 1.147 177.173 176.000 0.042 0.000 0.975 61 Q CA 1.570 57.437 55.803 0.106 0.000 0.866 61 Q CB -0.129 28.543 28.738 -0.110 0.000 0.915 61 Q HN 0.706 nan 8.270 nan 0.000 0.440 62 D N 0.407 120.831 120.400 0.040 0.000 2.104 62 D HA -0.171 4.463 4.640 -0.009 0.000 0.194 62 D C 1.797 178.137 176.300 0.068 0.000 0.994 62 D CA 1.164 55.190 54.000 0.044 0.000 0.830 62 D CB -0.223 40.599 40.800 0.036 0.000 0.959 62 D HN 0.331 nan 8.370 nan 0.000 0.452 63 I N 0.666 121.276 120.570 0.067 0.000 2.208 63 I HA -0.301 3.863 4.170 -0.009 0.000 0.245 63 I C 2.437 178.604 176.117 0.085 0.000 1.097 63 I CA 1.160 62.503 61.300 0.071 0.000 1.363 63 I CB -0.266 37.771 38.000 0.062 0.000 1.051 63 I HN 0.017 nan 8.210 nan 0.000 0.413 64 Q N 0.536 120.388 119.800 0.086 0.000 2.084 64 Q HA -0.179 4.155 4.340 -0.009 0.000 0.202 64 Q C 2.492 178.548 176.000 0.094 0.000 0.978 64 Q CA 1.767 57.624 55.803 0.091 0.000 0.844 64 Q CB -0.291 28.505 28.738 0.095 0.000 0.898 64 Q HN 0.591 nan 8.270 nan 0.000 0.426 65 A N 0.866 123.733 122.820 0.078 0.000 1.933 65 A HA -0.160 4.154 4.320 -0.009 0.000 0.218 65 A C 1.997 179.702 177.584 0.202 0.000 1.175 65 A CA 0.875 52.966 52.037 0.090 0.000 0.628 65 A CB -0.646 18.419 19.000 0.107 0.000 0.814 65 A HN 0.386 nan 8.150 nan 0.000 0.444 66 L N -0.717 120.620 121.223 0.190 0.000 2.046 66 L HA -0.181 4.153 4.340 -0.009 0.000 0.208 66 L C 2.794 179.758 176.870 0.158 0.000 1.077 66 L CA 1.995 56.952 54.840 0.195 0.000 0.747 66 L CB -0.418 41.715 42.059 0.123 0.000 0.896 66 L HN 0.562 nan 8.230 nan 0.000 0.432 67 R N -0.620 119.959 120.500 0.133 0.000 2.091 67 R HA -0.273 4.061 4.340 -0.009 0.000 0.238 67 R C 2.357 178.744 176.300 0.144 0.000 1.136 67 R CA 2.096 58.267 56.100 0.119 0.000 0.959 67 R CB -0.572 29.799 30.300 0.118 0.000 0.856 67 R HN 0.334 nan 8.270 nan 0.000 0.437 68 F N 0.948 120.905 119.950 0.011 0.000 2.075 68 F HA -0.182 4.340 4.527 -0.009 0.000 0.297 68 F C 1.842 177.638 175.800 -0.007 0.000 1.113 68 F CA 2.185 60.175 58.000 -0.017 0.000 1.218 68 F CB -0.564 38.284 39.000 -0.253 0.000 0.984 68 F HN 0.137 nan 8.300 nan 0.000 0.472 69 H N -0.912 118.132 119.070 -0.044 0.000 2.421 69 H HA -0.110 4.441 4.556 -0.009 0.000 0.298 69 H C 2.265 177.508 175.328 -0.141 0.000 1.087 69 H CA 1.490 57.441 56.048 -0.161 0.000 1.330 69 H CB -0.146 29.637 29.762 0.036 0.000 1.388 69 H HN 0.107 nan 8.280 nan 0.000 0.526 70 R N 0.638 121.162 120.500 0.039 0.000 2.073 70 R HA -0.089 4.245 4.340 -0.009 0.000 0.234 70 R C 1.880 178.150 176.300 -0.050 0.000 1.134 70 R CA 1.422 57.528 56.100 0.010 0.000 0.952 70 R CB -0.039 30.278 30.300 0.028 0.000 0.850 70 R HN 0.343 nan 8.270 nan 0.000 0.433 71 N N 0.062 118.711 118.700 -0.085 0.000 2.171 71 N HA -0.146 4.588 4.740 -0.009 0.000 0.184 71 N C 1.628 177.029 175.510 -0.182 0.000 1.021 71 N CA 0.905 53.872 53.050 -0.138 0.000 0.854 71 N CB -0.277 38.114 38.487 -0.159 0.000 0.994 71 N HN 0.128 nan 8.380 nan 0.000 0.426 72 L N 2.117 123.196 121.223 -0.241 0.000 2.042 72 L HA -0.135 4.199 4.340 -0.009 0.000 0.210 72 L C 2.237 179.048 176.870 -0.098 0.000 1.076 72 L CA 1.729 56.446 54.840 -0.205 0.000 0.749 72 L CB -0.428 41.367 42.059 -0.439 0.000 0.893 72 L HN 0.049 nan 8.230 nan 0.000 0.432 73 K N -0.475 119.877 120.400 -0.079 0.000 2.211 73 K HA -0.212 4.102 4.320 -0.009 0.000 0.204 73 K C 1.794 178.373 176.600 -0.035 0.000 1.047 73 K CA 1.540 57.807 56.287 -0.034 0.000 0.935 73 K CB -0.006 32.483 32.500 -0.018 0.000 0.728 73 K HN 0.359 nan 8.250 nan 0.000 0.452 74 K N -0.160 120.207 120.400 -0.055 0.000 2.459 74 K HA 0.084 4.399 4.320 -0.009 0.000 0.193 74 K C 0.446 177.015 176.600 -0.052 0.000 1.030 74 K CA 0.111 56.368 56.287 -0.051 0.000 1.026 74 K CB 0.159 32.621 32.500 -0.063 0.000 0.809 74 K HN 0.179 nan 8.250 nan 0.000 0.504 75 M N 0.233 119.800 119.600 -0.054 0.000 2.291 75 M HA 0.033 4.507 4.480 -0.009 0.000 0.324 75 M C 1.426 177.721 176.300 -0.009 0.000 1.148 75 M CA 0.079 55.356 55.300 -0.038 0.000 1.104 75 M CB 1.315 33.895 32.600 -0.033 0.000 1.483 75 M HN 0.044 nan 8.290 nan 0.000 0.467 76 T N -3.282 111.271 114.554 -0.001 0.000 3.085 76 T HA 0.115 4.460 4.350 -0.009 0.000 0.241 76 T C 0.815 175.528 174.700 0.021 0.000 0.988 76 T CA 0.159 62.264 62.100 0.009 0.000 1.117 76 T CB -0.044 68.826 68.868 0.003 0.000 0.978 76 T HN 0.699 nan 8.240 nan 0.000 0.454 77 S N 2.173 117.888 115.700 0.025 0.000 2.554 77 S HA 0.491 4.956 4.470 -0.009 0.000 0.278 77 S C -2.113 172.521 174.600 0.056 0.000 1.242 77 S CA -1.266 56.955 58.200 0.034 0.000 1.051 77 S CB 1.596 64.812 63.200 0.027 0.000 0.986 77 S HN -0.035 nan 8.310 nan 0.000 0.502 78 P HA -0.082 nan 4.420 nan 0.000 0.216 78 P C 1.542 178.913 177.300 0.118 0.000 1.150 78 P CA 0.422 63.572 63.100 0.083 0.000 0.837 78 P CB 0.034 31.767 31.700 0.056 0.000 0.786 79 L N 0.241 121.512 121.223 0.080 0.000 2.056 79 L HA -0.137 4.198 4.340 -0.009 0.000 0.207 79 L C 2.248 179.217 176.870 0.164 0.000 1.078 79 L CA 1.878 56.776 54.840 0.096 0.000 0.749 79 L CB -1.293 40.781 42.059 0.024 0.000 0.901 79 L HN -0.045 nan 8.230 nan 0.000 0.433 80 E N -0.457 119.811 120.200 0.114 0.000 2.085 80 E HA -0.276 4.069 4.350 -0.009 0.000 0.194 80 E C 2.074 178.775 176.600 0.168 0.000 0.994 80 E CA 1.436 57.901 56.400 0.107 0.000 0.801 80 E CB -0.010 29.722 29.700 0.054 0.000 0.743 80 E HN 0.534 nan 8.360 nan 0.000 0.453 81 K N -0.449 120.061 120.400 0.183 0.000 2.097 81 K HA -0.181 4.133 4.320 -0.009 0.000 0.205 81 K C 2.137 178.905 176.600 0.279 0.000 1.050 81 K CA 1.366 57.798 56.287 0.240 0.000 0.938 81 K CB -0.345 32.270 32.500 0.193 0.000 0.718 81 K HN 0.250 nan 8.250 nan 0.000 0.442 82 Y N 1.752 122.133 120.300 0.135 0.000 2.145 82 Y HA -0.200 4.345 4.550 -0.010 0.000 0.286 82 Y C 1.838 177.806 175.900 0.114 0.000 1.145 82 Y CA 1.398 59.571 58.100 0.122 0.000 1.148 82 Y CB -0.121 38.397 38.460 0.096 0.000 0.981 82 Y HN -0.077 nan 8.280 nan 0.000 0.507 83 I N -0.814 119.909 120.570 0.255 0.000 2.286 83 I HA -0.314 3.850 4.170 -0.009 0.000 0.248 83 I C 2.139 178.312 176.117 0.094 0.000 1.115 83 I CA 1.526 62.900 61.300 0.124 0.000 1.392 83 I CB -0.595 37.492 38.000 0.146 0.000 1.065 83 I HN 0.314 nan 8.210 nan 0.000 0.418 84 Y N 2.320 122.634 120.300 0.023 0.000 2.109 84 Y HA -0.235 4.309 4.550 -0.009 0.000 0.285 84 Y C 2.362 178.307 175.900 0.075 0.000 1.131 84 Y CA 1.711 59.842 58.100 0.052 0.000 1.121 84 Y CB -0.626 37.888 38.460 0.090 0.000 0.987 84 Y HN 0.222 nan 8.280 nan 0.000 0.495 85 I N -1.272 119.280 120.570 -0.031 0.000 2.226 85 I HA -0.225 3.940 4.170 -0.009 0.000 0.245 85 I C 1.922 177.955 176.117 -0.140 0.000 1.100 85 I CA 1.813 63.029 61.300 -0.141 0.000 1.374 85 I CB -0.907 37.098 38.000 0.008 0.000 1.057 85 I HN 0.095 nan 8.210 nan 0.000 0.413 86 M N 1.496 120.942 119.600 -0.257 0.000 2.279 86 M HA 0.015 4.490 4.480 -0.009 0.000 0.264 86 M C 2.332 178.382 176.300 -0.417 0.000 1.062 86 M CA 1.533 56.570 55.300 -0.438 0.000 1.099 86 M CB -2.101 30.115 32.600 -0.640 0.000 1.394 86 M HN 0.552 nan 8.290 nan 0.000 0.426 87 G N 0.079 108.724 108.800 -0.259 0.000 2.422 87 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.218 87 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.218 87 G C 1.669 176.439 174.900 -0.216 0.000 1.140 87 G CA 0.276 45.261 45.100 -0.191 0.000 0.775 87 G HN 0.456 nan 8.290 nan 0.000 0.545 88 I N 0.316 120.738 120.570 -0.247 0.000 2.493 88 I HA -0.174 3.990 4.170 -0.009 0.000 0.254 88 I C 2.750 178.673 176.117 -0.324 0.000 1.160 88 I CA 1.071 62.241 61.300 -0.216 0.000 1.445 88 I CB -0.158 37.718 38.000 -0.208 0.000 1.086 88 I HN 0.277 nan 8.210 nan 0.000 0.433 89 Q N 1.082 120.439 119.800 -0.738 0.000 2.291 89 Q HA -0.203 4.132 4.340 -0.009 0.000 0.206 89 Q C 1.308 177.044 176.000 -0.439 0.000 0.976 89 Q CA 1.232 56.441 55.803 -0.990 0.000 0.875 89 Q CB 0.229 28.003 28.738 -1.606 0.000 0.927 89 Q HN 0.440 nan 8.270 nan 0.000 0.450 90 E N -0.489 119.516 120.200 -0.325 0.000 2.474 90 E HA 0.067 4.411 4.350 -0.009 0.000 0.195 90 E C 1.014 177.540 176.600 -0.123 0.000 1.039 90 E CA 0.091 56.374 56.400 -0.195 0.000 0.881 90 E CB 0.496 30.085 29.700 -0.185 0.000 0.970 90 E HN 0.363 nan 8.360 nan 0.000 0.486 91 R N 0.010 120.444 120.500 -0.110 0.000 2.197 91 R HA 0.152 4.487 4.340 -0.009 0.000 0.188 91 R C 0.508 176.800 176.300 -0.013 0.000 1.015 91 R CA 0.092 56.163 56.100 -0.048 0.000 1.132 91 R CB 0.471 30.751 30.300 -0.033 0.000 1.134 91 R HN -0.115 nan 8.270 nan 0.000 0.560 92 N N 1.157 119.850 118.700 -0.011 0.000 2.607 92 N HA 0.011 4.745 4.740 -0.009 0.000 0.271 92 N C -0.219 175.340 175.510 0.082 0.000 1.142 92 N CA 0.057 53.136 53.050 0.049 0.000 0.810 92 N CB 1.700 40.226 38.487 0.064 0.000 1.306 92 N HN 0.099 nan 8.380 nan 0.000 0.536 93 E N 2.403 122.676 120.200 0.121 0.000 2.058 93 E HA -0.169 4.176 4.350 -0.009 0.000 0.194 93 E C 0.925 177.760 176.600 0.393 0.000 0.997 93 E CA 1.174 57.709 56.400 0.225 0.000 0.801 93 E CB 0.336 30.174 29.700 0.231 0.000 0.746 93 E HN 0.363 nan 8.360 nan 0.000 0.450 94 K N 0.496 121.112 120.400 0.359 0.000 2.032 94 K HA -0.190 4.124 4.320 -0.009 0.000 0.209 94 K C 2.251 178.900 176.600 0.081 0.000 1.048 94 K CA 0.874 57.335 56.287 0.289 0.000 0.927 94 K CB -0.721 31.840 32.500 0.102 0.000 0.712 94 K HN 0.214 nan 8.250 nan 0.000 0.441 95 L N 0.857 122.095 121.223 0.025 0.000 2.046 95 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 95 L C 2.234 179.016 176.870 -0.146 0.000 1.077 95 L CA 1.422 56.211 54.840 -0.084 0.000 0.747 95 L CB -0.793 41.251 42.059 -0.025 0.000 0.896 95 L HN 0.100 nan 8.230 nan 0.000 0.432 96 F N -0.409 119.388 119.950 -0.256 0.000 2.091 96 F HA -0.319 4.202 4.527 -0.009 0.000 0.299 96 F C 2.095 177.615 175.800 -0.468 0.000 1.103 96 F CA 2.007 59.740 58.000 -0.446 0.000 1.228 96 F CB -0.807 37.898 39.000 -0.491 0.000 0.984 96 F HN 0.186 nan 8.300 nan 0.000 0.477 97 Y N -0.320 119.824 120.300 -0.259 0.000 2.314 97 Y HA -0.119 4.425 4.550 -0.009 0.000 0.293 97 Y C 2.570 178.337 175.900 -0.222 0.000 1.129 97 Y CA 1.165 59.102 58.100 -0.273 0.000 1.201 97 Y CB -0.480 38.064 38.460 0.140 0.000 0.999 97 Y HN 0.025 nan 8.280 nan 0.000 0.541 98 R N 0.874 121.322 120.500 -0.087 0.000 2.073 98 R HA -0.153 4.182 4.340 -0.009 0.000 0.234 98 R C 1.754 177.955 176.300 -0.164 0.000 1.134 98 R CA 1.662 57.685 56.100 -0.129 0.000 0.952 98 R CB -1.040 29.153 30.300 -0.179 0.000 0.850 98 R HN 0.239 nan 8.270 nan 0.000 0.433 99 I N 0.276 120.661 120.570 -0.309 0.000 2.163 99 I HA -0.200 3.965 4.170 -0.009 0.000 0.243 99 I C 1.931 177.892 176.117 -0.260 0.000 1.085 99 I CA 1.078 62.144 61.300 -0.391 0.000 1.347 99 I CB -0.567 36.879 38.000 -0.923 0.000 1.044 99 I HN 0.198 nan 8.210 nan 0.000 0.408 100 L N 0.051 121.038 121.223 -0.394 0.000 2.046 100 L HA -0.223 4.111 4.340 -0.009 0.000 0.208 100 L C 2.498 179.296 176.870 -0.121 0.000 1.077 100 L CA 1.785 56.450 54.840 -0.291 0.000 0.747 100 L CB -1.078 40.705 42.059 -0.460 0.000 0.896 100 L HN 0.415 nan 8.230 nan 0.000 0.432 101 Q N -0.877 118.868 119.800 -0.092 0.000 2.224 101 Q HA -0.202 4.133 4.340 -0.009 0.000 0.203 101 Q C 1.403 177.391 176.000 -0.020 0.000 0.970 101 Q CA 1.371 57.151 55.803 -0.040 0.000 0.865 101 Q CB -0.004 28.719 28.738 -0.026 0.000 0.922 101 Q HN 0.477 nan 8.270 nan 0.000 0.445 102 D N 0.947 121.349 120.400 0.004 0.000 2.149 102 D HA -0.108 4.526 4.640 -0.009 0.000 0.198 102 D C 0.083 176.393 176.300 0.017 0.000 0.990 102 D CA 1.301 55.324 54.000 0.037 0.000 0.839 102 D CB 0.116 41.010 40.800 0.157 0.000 0.948 102 D HN 0.210 nan 8.370 nan 0.000 0.460 103 D N -0.974 119.448 120.400 0.037 0.000 2.752 103 D HA 0.032 4.666 4.640 -0.009 0.000 0.242 103 D C 0.624 176.940 176.300 0.026 0.000 1.295 103 D CA -0.384 53.631 54.000 0.024 0.000 0.846 103 D CB 0.024 40.839 40.800 0.026 0.000 1.454 103 D HN -0.159 nan 8.370 nan 0.000 0.535 104 I N 1.981 122.549 120.570 -0.003 0.000 2.361 104 I HA -0.098 4.066 4.170 -0.009 0.000 0.251 104 I C 1.955 178.069 176.117 -0.005 0.000 1.133 104 I CA 1.611 62.899 61.300 -0.020 0.000 1.413 104 I CB 0.099 38.069 38.000 -0.049 0.000 1.073 104 I HN 0.437 nan 8.210 nan 0.000 0.424 105 E N 0.001 120.204 120.200 0.004 0.000 2.051 105 E HA -0.225 4.119 4.350 -0.009 0.000 0.192 105 E C 2.234 178.858 176.600 0.040 0.000 0.991 105 E CA 1.765 58.176 56.400 0.019 0.000 0.799 105 E CB -0.245 29.471 29.700 0.027 0.000 0.748 105 E HN 0.607 nan 8.360 nan 0.000 0.449 106 S N -0.137 115.591 115.700 0.046 0.000 2.453 106 S HA -0.014 4.451 4.470 -0.009 0.000 0.231 106 S C 1.887 176.535 174.600 0.080 0.000 1.005 106 S CA 0.537 58.774 58.200 0.061 0.000 0.949 106 S CB -0.119 63.117 63.200 0.060 0.000 0.774 106 S HN 0.324 nan 8.310 nan 0.000 0.510 107 L N -0.324 120.948 121.223 0.081 0.000 2.477 107 L HA 0.279 4.614 4.340 -0.009 0.000 0.220 107 L C 2.424 179.353 176.870 0.097 0.000 1.106 107 L CA 0.293 55.191 54.840 0.098 0.000 0.851 107 L CB -0.370 41.740 42.059 0.086 0.000 0.994 107 L HN 0.322 nan 8.230 nan 0.000 0.462 108 M N 1.537 121.184 119.600 0.078 0.000 2.082 108 M HA -0.123 4.351 4.480 -0.009 0.000 0.258 108 M C -0.809 175.591 176.300 0.167 0.000 1.069 108 M CA 2.327 57.692 55.300 0.107 0.000 1.102 108 M CB -1.155 31.485 32.600 0.068 0.000 1.336 108 M HN -0.088 nan 8.290 nan 0.000 0.404 109 P HA -0.112 nan 4.420 nan 0.000 0.222 109 P C 1.340 178.707 177.300 0.113 0.000 1.147 109 P CA 1.072 64.227 63.100 0.091 0.000 0.790 109 P CB -0.211 31.522 31.700 0.054 0.000 0.780 110 I N -1.629 119.032 120.570 0.152 0.000 2.296 110 I HA -0.074 4.090 4.170 -0.009 0.000 0.242 110 I C 2.088 178.393 176.117 0.314 0.000 1.087 110 I CA 1.265 62.685 61.300 0.201 0.000 1.393 110 I CB -1.315 36.804 38.000 0.199 0.000 1.093 110 I HN -0.157 nan 8.210 nan 0.000 0.421 111 V N -0.237 119.853 119.914 0.294 0.000 3.129 111 V HA -0.125 3.990 4.120 -0.009 0.000 0.259 111 V C 1.014 177.356 176.094 0.413 0.000 1.116 111 V CA 0.985 63.498 62.300 0.356 0.000 1.127 111 V CB -0.615 31.334 31.823 0.211 0.000 0.742 111 V HN 0.293 nan 8.190 nan 0.000 0.474 112 Y N -0.288 120.103 120.300 0.151 0.000 3.072 112 Y HA 0.469 5.013 4.550 -0.010 0.000 0.314 112 Y C 0.839 176.774 175.900 0.060 0.000 1.446 112 Y CA -1.293 56.872 58.100 0.108 0.000 1.055 112 Y CB 0.971 39.483 38.460 0.087 0.000 1.365 112 Y HN -0.137 nan 8.280 nan 0.000 0.657 113 T N 4.201 118.503 114.554 -0.420 0.000 2.940 113 T HA 0.146 4.490 4.350 -0.009 0.000 0.309 113 T C -1.858 172.761 174.700 -0.135 0.000 1.056 113 T CA -1.037 60.862 62.100 -0.335 0.000 1.137 113 T CB 0.518 69.091 68.868 -0.492 0.000 0.976 113 T HN 0.491 nan 8.240 nan 0.000 0.547 114 P HA 0.094 nan 4.420 nan 0.000 0.239 114 P C 1.326 178.565 177.300 -0.101 0.000 1.188 114 P CA 0.392 63.415 63.100 -0.129 0.000 0.794 114 P CB 0.118 31.745 31.700 -0.121 0.000 0.937 115 T N 0.529 115.048 114.554 -0.059 0.000 2.803 115 T HA -0.113 4.231 4.350 -0.009 0.000 0.269 115 T C 1.823 176.420 174.700 -0.172 0.000 1.052 115 T CA 1.138 63.194 62.100 -0.073 0.000 1.136 115 T CB -1.005 67.870 68.868 0.012 0.000 0.864 115 T HN -0.074 nan 8.240 nan 0.000 0.467 116 V N 1.377 121.223 119.914 -0.113 0.000 2.626 116 V HA -0.019 4.096 4.120 -0.009 0.000 0.252 116 V C 2.443 178.436 176.094 -0.169 0.000 1.067 116 V CA 2.015 64.229 62.300 -0.144 0.000 1.081 116 V CB -0.922 30.925 31.823 0.041 0.000 0.686 116 V HN 0.574 nan 8.190 nan 0.000 0.468 117 G N -0.309 108.403 108.800 -0.147 0.000 2.403 117 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.216 117 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.216 117 G C 1.462 176.290 174.900 -0.119 0.000 1.154 117 G CA 0.995 46.021 45.100 -0.124 0.000 0.784 117 G HN 0.501 nan 8.290 nan 0.000 0.538 118 L N 1.428 122.568 121.223 -0.138 0.000 2.056 118 L HA 0.232 4.566 4.340 -0.009 0.000 0.207 118 L C 3.001 179.774 176.870 -0.161 0.000 1.078 118 L CA 2.053 56.816 54.840 -0.128 0.000 0.749 118 L CB -0.785 41.203 42.059 -0.118 0.000 0.901 118 L HN 0.215 nan 8.230 nan 0.000 0.433 119 A N -1.195 121.457 122.820 -0.281 0.000 1.908 119 A HA -0.248 4.066 4.320 -0.009 0.000 0.218 119 A C 2.391 179.950 177.584 -0.042 0.000 1.181 119 A CA 1.928 53.778 52.037 -0.311 0.000 0.627 119 A CB -1.501 16.955 19.000 -0.907 0.000 0.818 119 A HN 0.633 nan 8.150 nan 0.000 0.445 120 C N 0.011 119.261 119.300 -0.084 0.000 2.446 120 C HA -0.072 4.383 4.460 -0.009 0.000 0.277 120 C C 3.339 178.346 174.990 0.028 0.000 1.275 120 C CA 1.335 60.310 59.018 -0.071 0.000 1.727 120 C CB -1.227 26.442 27.740 -0.119 0.000 2.010 120 C HN 0.803 nan 8.230 nan 0.000 0.486 121 S N 0.114 115.820 115.700 0.010 0.000 2.474 121 S HA -0.149 4.315 4.470 -0.009 0.000 0.235 121 S C 1.172 175.781 174.600 0.014 0.000 0.997 121 S CA 1.164 59.405 58.200 0.069 0.000 0.949 121 S CB -0.443 62.761 63.200 0.006 0.000 0.766 121 S HN 0.809 nan 8.310 nan 0.000 0.517 122 Q N -1.123 118.606 119.800 -0.119 0.000 2.115 122 Q HA 0.343 4.678 4.340 -0.009 0.000 0.249 122 Q C 0.044 175.931 176.000 -0.189 0.000 0.830 122 Q CA -0.377 55.275 55.803 -0.251 0.000 1.104 122 Q CB 0.177 28.769 28.738 -0.243 0.000 1.207 122 Q HN 0.467 nan 8.270 nan 0.000 0.464 123 Y N 0.775 120.732 120.300 -0.571 0.000 2.165 123 Y HA -0.188 4.356 4.550 -0.010 0.000 0.286 123 Y C 2.169 177.870 175.900 -0.333 0.000 1.155 123 Y CA 2.227 60.065 58.100 -0.437 0.000 1.164 123 Y CB -0.203 38.015 38.460 -0.403 0.000 0.978 123 Y HN 0.315 nan 8.280 nan 0.000 0.513 124 G N -2.439 106.028 108.800 -0.556 0.000 2.509 124 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.218 124 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.218 124 G C 0.987 175.872 174.900 -0.025 0.000 1.124 124 G CA 0.911 45.996 45.100 -0.025 0.000 0.776 124 G HN 0.478 nan 8.290 nan 0.000 0.547 125 H N -0.102 118.878 119.070 -0.150 0.000 2.520 125 H HA 0.170 4.720 4.556 -0.010 0.000 0.279 125 H C 2.263 177.483 175.328 -0.180 0.000 0.990 125 H CA 0.681 56.601 56.048 -0.213 0.000 1.288 125 H CB 0.022 29.720 29.762 -0.106 0.000 1.446 125 H HN 0.538 nan 8.280 nan 0.000 0.538 126 I N -2.948 117.621 120.570 -0.001 0.000 3.928 126 I HA 0.188 4.352 4.170 -0.009 0.000 0.335 126 I C -0.000 176.071 176.117 -0.076 0.000 1.325 126 I CA -0.450 60.830 61.300 -0.033 0.000 1.107 126 I CB -0.153 37.847 38.000 -0.001 0.000 1.014 126 I HN -0.135 nan 8.210 nan 0.000 0.400 127 F N 3.224 123.030 119.950 -0.240 0.000 2.607 127 F HA 0.169 4.690 4.527 -0.010 0.000 0.374 127 F C 1.097 176.795 175.800 -0.170 0.000 1.104 127 F CA 0.633 58.480 58.000 -0.255 0.000 1.296 127 F CB 0.509 39.376 39.000 -0.222 0.000 1.085 127 F HN 0.052 nan 8.300 nan 0.000 0.584 128 R N 3.296 123.214 120.500 -0.969 0.000 3.749 128 R HA 0.308 4.643 4.340 -0.009 0.000 0.142 128 R C -0.239 175.480 176.300 -0.967 0.000 0.750 128 R CA -0.531 55.150 56.100 -0.698 0.000 1.004 128 R CB 0.499 30.575 30.300 -0.373 0.000 1.509 128 R HN 0.468 nan 8.270 nan 0.000 0.494 129 R N 1.719 121.679 120.500 -0.901 0.000 2.750 129 R HA 0.411 4.745 4.340 -0.009 0.000 0.281 129 R C -2.605 173.413 176.300 -0.469 0.000 0.972 129 R CA -1.819 53.925 56.100 -0.592 0.000 0.912 129 R CB 2.273 32.401 30.300 -0.286 0.000 1.187 129 R HN 0.054 nan 8.270 nan 0.000 0.464 130 P HA 0.207 nan 4.420 nan 0.000 0.277 130 P C -1.351 176.088 177.300 0.233 0.000 1.240 130 P CA -0.386 62.878 63.100 0.273 0.000 0.798 130 P CB 1.102 33.011 31.700 0.349 0.000 0.979 131 K N 0.955 121.569 120.400 0.356 0.000 2.443 131 K HA 0.630 4.945 4.320 -0.009 0.000 0.252 131 K C -0.097 176.643 176.600 0.234 0.000 0.933 131 K CA -0.528 55.907 56.287 0.247 0.000 0.792 131 K CB 1.980 34.571 32.500 0.151 0.000 1.185 131 K HN 0.913 nan 8.250 nan 0.000 0.425 132 G N 1.573 110.504 108.800 0.218 0.000 2.685 132 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.387 132 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.387 132 G C -1.397 173.444 174.900 -0.100 0.000 1.324 132 G CA -1.039 44.006 45.100 -0.092 0.000 0.878 132 G HN 0.436 nan 8.290 nan 0.000 0.527 133 L N -0.036 120.919 121.223 -0.447 0.000 2.282 133 L HA 0.705 5.040 4.340 -0.009 0.000 0.288 133 L C -0.561 176.090 176.870 -0.365 0.000 1.033 133 L CA -0.675 54.014 54.840 -0.253 0.000 0.807 133 L CB 0.926 42.759 42.059 -0.377 0.000 1.209 133 L HN 0.444 nan 8.230 nan 0.000 0.423 134 F N 5.055 124.981 119.950 -0.041 0.000 2.444 134 F HA 0.497 5.017 4.527 -0.010 0.000 0.342 134 F C 0.196 175.960 175.800 -0.059 0.000 1.121 134 F CA -0.482 57.480 58.000 -0.064 0.000 0.997 134 F CB 1.403 40.381 39.000 -0.037 0.000 1.130 134 F HN 0.180 nan 8.300 nan 0.000 0.454 135 I N 3.055 123.648 120.570 0.038 0.000 2.439 135 I HA 0.305 4.469 4.170 -0.009 0.000 0.283 135 I C -0.298 175.822 176.117 0.005 0.000 1.023 135 I CA -0.464 60.843 61.300 0.011 0.000 1.100 135 I CB 1.675 39.639 38.000 -0.060 0.000 1.238 135 I HN 0.624 nan 8.210 nan 0.000 0.445 136 S N 5.052 120.774 115.700 0.036 0.000 2.690 136 S HA 0.411 4.876 4.470 -0.009 0.000 0.291 136 S C 0.784 175.411 174.600 0.044 0.000 1.138 136 S CA -0.647 57.572 58.200 0.031 0.000 1.013 136 S CB 1.955 65.169 63.200 0.024 0.000 1.053 136 S HN 0.580 nan 8.310 nan 0.000 0.539 137 I N 1.906 122.509 120.570 0.056 0.000 2.567 137 I HA -0.066 4.098 4.170 -0.009 0.000 0.257 137 I C 2.017 178.177 176.117 0.071 0.000 1.184 137 I CA 1.406 62.750 61.300 0.074 0.000 1.451 137 I CB -0.608 37.450 38.000 0.097 0.000 1.089 137 I HN 0.745 nan 8.210 nan 0.000 0.441 138 S N 0.136 115.872 115.700 0.059 0.000 2.555 138 S HA -0.049 4.416 4.470 -0.009 0.000 0.230 138 S C 1.199 175.844 174.600 0.074 0.000 0.978 138 S CA 0.814 59.049 58.200 0.058 0.000 0.934 138 S CB -0.337 62.886 63.200 0.038 0.000 0.766 138 S HN 0.520 nan 8.310 nan 0.000 0.533 139 D N 1.580 122.029 120.400 0.083 0.000 2.363 139 D HA 0.028 4.663 4.640 -0.009 0.000 0.214 139 D C 0.565 176.962 176.300 0.161 0.000 1.093 139 D CA -0.061 54.011 54.000 0.120 0.000 0.837 139 D CB 0.152 41.008 40.800 0.094 0.000 0.948 139 D HN 0.540 nan 8.370 nan 0.000 0.507 140 R N 0.060 120.633 120.500 0.123 0.000 2.537 140 R HA 0.203 4.537 4.340 -0.009 0.000 0.281 140 R C 1.004 177.344 176.300 0.067 0.000 0.988 140 R CA 0.918 57.069 56.100 0.087 0.000 1.077 140 R CB 0.010 30.354 30.300 0.073 0.000 0.932 140 R HN -0.004 nan 8.270 nan 0.000 0.409 141 G N 1.839 110.620 108.800 -0.032 0.000 2.199 141 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.254 141 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.254 141 G C 0.303 174.933 174.900 -0.451 0.000 0.982 141 G CA 0.323 45.291 45.100 -0.220 0.000 0.632 141 G HN 0.831 nan 8.290 nan 0.000 0.529 142 H N -0.690 118.396 119.070 0.026 0.000 2.750 142 H HA 0.360 4.915 4.556 -0.002 0.000 0.252 142 H C 1.887 177.233 175.328 0.030 0.000 1.176 142 H CA 0.416 56.479 56.048 0.026 0.000 0.987 142 H CB 0.494 30.272 29.762 0.027 0.000 1.810 142 H HN 0.240 nan 8.280 nan 0.000 0.630 143 V N 0.829 120.799 119.914 0.094 0.000 2.407 143 V HA -0.256 3.859 4.120 -0.009 0.000 0.248 143 V C 2.775 178.910 176.094 0.068 0.000 1.055 143 V CA 1.845 64.195 62.300 0.083 0.000 1.049 143 V CB -0.232 31.632 31.823 0.069 0.000 0.662 143 V HN 0.211 nan 8.190 nan 0.000 0.455 144 R N 1.765 122.288 120.500 0.038 0.000 2.091 144 R HA -0.170 4.165 4.340 -0.009 0.000 0.238 144 R C 2.540 178.866 176.300 0.043 0.000 1.136 144 R CA 2.201 58.313 56.100 0.019 0.000 0.959 144 R CB -1.008 29.290 30.300 -0.004 0.000 0.856 144 R HN 0.682 nan 8.270 nan 0.000 0.437 145 S N -0.542 115.201 115.700 0.071 0.000 2.399 145 S HA -0.110 4.355 4.470 -0.009 0.000 0.231 145 S C 2.141 176.794 174.600 0.088 0.000 1.022 145 S CA 1.330 59.577 58.200 0.079 0.000 0.983 145 S CB -0.492 62.769 63.200 0.102 0.000 0.803 145 S HN 0.379 nan 8.310 nan 0.000 0.480 146 I N 1.203 121.834 120.570 0.100 0.000 2.202 146 I HA -0.099 4.065 4.170 -0.009 0.000 0.242 146 I C 2.435 178.634 176.117 0.136 0.000 1.091 146 I CA 0.907 62.277 61.300 0.116 0.000 1.368 146 I CB -0.374 37.693 38.000 0.112 0.000 1.058 146 I HN 0.200 nan 8.210 nan 0.000 0.410 147 V N 0.683 120.663 119.914 0.110 0.000 2.469 147 V HA -0.297 3.818 4.120 -0.009 0.000 0.251 147 V C 1.766 177.946 176.094 0.144 0.000 1.064 147 V CA 1.840 64.213 62.300 0.122 0.000 1.066 147 V CB -0.675 31.180 31.823 0.053 0.000 0.667 147 V HN 0.408 nan 8.190 nan 0.000 0.461 148 D N -0.115 120.338 120.400 0.088 0.000 2.348 148 D HA -0.069 4.565 4.640 -0.009 0.000 0.216 148 D C 1.816 178.187 176.300 0.117 0.000 0.970 148 D CA 0.523 54.565 54.000 0.070 0.000 0.889 148 D CB -0.257 40.562 40.800 0.031 0.000 0.912 148 D HN 0.386 nan 8.370 nan 0.000 0.524 149 N N -0.285 118.509 118.700 0.157 0.000 2.463 149 N HA -0.080 4.654 4.740 -0.009 0.000 0.181 149 N C 0.314 175.956 175.510 0.220 0.000 1.078 149 N CA -0.038 53.104 53.050 0.155 0.000 0.902 149 N CB 0.106 38.680 38.487 0.145 0.000 0.970 149 N HN 0.361 nan 8.380 nan 0.000 0.451 150 W N 3.019 124.371 121.300 0.087 0.000 2.322 150 W HA 0.044 4.696 4.660 -0.012 0.000 0.328 150 W C -1.638 174.944 176.519 0.104 0.000 1.395 150 W CA -1.261 56.147 57.345 0.104 0.000 1.267 150 W CB 0.944 30.496 29.460 0.153 0.000 1.259 150 W HN 0.076 nan 8.180 nan 0.000 0.560 151 P HA -0.179 nan 4.420 nan 0.000 0.218 151 P C -0.161 177.005 177.300 -0.224 0.000 1.148 151 P CA 1.640 64.531 63.100 -0.349 0.000 0.822 151 P CB 0.177 31.595 31.700 -0.469 0.000 0.784 152 E N 0.043 120.066 120.200 -0.295 0.000 2.283 152 E HA 0.110 4.454 4.350 -0.009 0.000 0.278 152 E C 0.522 177.313 176.600 0.319 0.000 1.027 152 E CA -0.134 56.286 56.400 0.034 0.000 0.843 152 E CB 0.320 30.068 29.700 0.080 0.000 1.062 152 E HN 0.177 nan 8.360 nan 0.000 0.401 153 N N 0.968 119.841 118.700 0.288 0.000 2.325 153 N HA -0.069 4.665 4.740 -0.009 0.000 0.182 153 N C 0.378 176.214 175.510 0.542 0.000 1.088 153 N CA 0.387 53.674 53.050 0.396 0.000 0.879 153 N CB 0.199 38.818 38.487 0.220 0.000 0.983 153 N HN 0.389 nan 8.380 nan 0.000 0.471 154 H N 0.569 119.782 119.070 0.238 0.000 2.507 154 H HA 0.322 4.872 4.556 -0.010 0.000 0.281 154 H C -0.460 174.869 175.328 0.001 0.000 1.160 154 H CA -0.400 55.741 56.048 0.155 0.000 0.981 154 H CB -0.300 29.523 29.762 0.101 0.000 1.665 154 H HN -0.255 nan 8.280 nan 0.000 0.554 155 V N 1.754 121.497 119.914 -0.286 0.000 2.694 155 V HA -0.053 4.061 4.120 -0.009 0.000 0.306 155 V C 1.105 176.957 176.094 -0.404 0.000 1.054 155 V CA 0.715 62.683 62.300 -0.553 0.000 1.161 155 V CB 0.970 32.021 31.823 -1.286 0.000 0.916 155 V HN 0.533 nan 8.190 nan 0.000 0.490 156 K N 2.699 122.949 120.400 -0.250 0.000 2.474 156 K HA 0.439 4.754 4.320 -0.009 0.000 0.204 156 K C 0.240 176.789 176.600 -0.086 0.000 1.220 156 K CA 0.583 56.779 56.287 -0.152 0.000 0.966 156 K CB 1.480 33.927 32.500 -0.089 0.000 1.049 156 K HN 0.703 nan 8.250 nan 0.000 0.554 157 A N 1.126 123.883 122.820 -0.105 0.000 2.449 157 A HA 0.659 4.974 4.320 -0.009 0.000 0.302 157 A C -1.120 176.347 177.584 -0.195 0.000 1.048 157 A CA -0.538 51.468 52.037 -0.052 0.000 0.708 157 A CB 1.901 20.992 19.000 0.152 0.000 1.274 157 A HN -0.108 nan 8.150 nan 0.000 0.410 158 V N 1.858 121.661 119.914 -0.185 0.000 2.638 158 V HA 0.545 4.660 4.120 -0.009 0.000 0.306 158 V C -0.760 175.177 176.094 -0.262 0.000 1.052 158 V CA -0.531 61.617 62.300 -0.254 0.000 0.885 158 V CB 1.923 33.621 31.823 -0.209 0.000 0.999 158 V HN 0.726 nan 8.190 nan 0.000 0.424 159 V N 5.235 124.950 119.914 -0.333 0.000 2.378 159 V HA 0.582 4.696 4.120 -0.009 0.000 0.288 159 V C -0.388 175.516 176.094 -0.318 0.000 1.016 159 V CA -0.577 61.527 62.300 -0.327 0.000 0.840 159 V CB 1.833 33.429 31.823 -0.379 0.000 0.994 159 V HN 0.617 nan 8.190 nan 0.000 0.431 160 V N 4.759 124.481 119.914 -0.320 0.000 2.680 160 V HA 0.860 4.975 4.120 -0.009 0.000 0.309 160 V C -0.324 175.652 176.094 -0.198 0.000 1.052 160 V CA 0.179 62.259 62.300 -0.367 0.000 0.908 160 V CB 2.474 33.965 31.823 -0.553 0.000 1.001 160 V HN 0.962 nan 8.190 nan 0.000 0.431 161 T N 2.641 117.021 114.554 -0.289 0.000 2.883 161 T HA 0.480 4.824 4.350 -0.009 0.000 0.296 161 T C -0.442 173.873 174.700 -0.640 0.000 1.117 161 T CA 0.145 62.008 62.100 -0.396 0.000 1.006 161 T CB 1.778 70.468 68.868 -0.298 0.000 1.191 161 T HN 0.937 nan 8.240 nan 0.000 0.508 162 D N 0.162 119.985 120.400 -0.962 0.000 2.469 162 D HA 0.235 4.869 4.640 -0.009 0.000 0.215 162 D C 1.352 177.440 176.300 -0.353 0.000 1.154 162 D CA 0.605 54.247 54.000 -0.598 0.000 0.832 162 D CB -0.281 40.174 40.800 -0.574 0.000 1.008 162 D HN 1.063 nan 8.370 nan 0.000 0.506 163 G N 1.377 109.975 108.800 -0.337 0.000 2.166 163 G HA2 -0.426 3.529 3.960 -0.009 0.000 0.260 163 G HA3 -0.426 3.529 3.960 -0.009 0.000 0.260 163 G C 0.773 175.586 174.900 -0.145 0.000 0.986 163 G CA 0.760 45.746 45.100 -0.190 0.000 0.683 163 G HN 0.510 nan 8.290 nan 0.000 0.527 164 E N -0.324 119.774 120.200 -0.171 0.000 2.158 164 E HA 0.047 4.392 4.350 -0.009 0.000 0.191 164 E C 1.688 178.251 176.600 -0.061 0.000 0.982 164 E CA 0.510 56.850 56.400 -0.100 0.000 0.823 164 E CB 0.058 29.711 29.700 -0.078 0.000 0.766 164 E HN 0.392 nan 8.360 nan 0.000 0.468 165 R N 1.273 121.740 120.500 -0.055 0.000 2.651 165 R HA 0.192 4.527 4.340 -0.009 0.000 0.282 165 R C -1.036 175.242 176.300 -0.037 0.000 1.565 165 R CA -0.464 55.621 56.100 -0.025 0.000 1.661 165 R CB 0.235 30.544 30.300 0.014 0.000 1.189 165 R HN 0.107 nan 8.270 nan 0.000 0.621 166 I N 5.958 126.497 120.570 -0.052 0.000 2.347 166 I HA 0.042 4.206 4.170 -0.009 0.000 0.294 166 I C 1.406 177.491 176.117 -0.052 0.000 1.090 166 I CA 0.414 61.678 61.300 -0.060 0.000 1.314 166 I CB -0.421 37.540 38.000 -0.065 0.000 1.423 166 I HN 0.684 nan 8.210 nan 0.000 0.503 167 L N 5.199 126.392 121.223 -0.051 0.000 6.223 167 L HA -0.309 4.026 4.340 -0.009 0.000 0.053 167 L C 1.393 178.238 176.870 -0.041 0.000 2.244 167 L CA 1.402 56.209 54.840 -0.054 0.000 1.647 167 L CB -1.527 40.484 42.059 -0.080 0.000 2.769 167 L HN 0.669 nan 8.230 nan 0.000 1.016 168 G N -0.918 107.854 108.800 -0.047 0.000 3.575 168 G HA2 0.425 4.379 3.960 -0.009 0.000 0.273 168 G HA3 0.425 4.379 3.960 -0.009 0.000 0.273 168 G C 0.719 175.596 174.900 -0.038 0.000 1.053 168 G CA -0.212 44.865 45.100 -0.039 0.000 0.803 168 G HN 0.215 nan 8.290 nan 0.000 0.528 169 L N 0.293 121.492 121.223 -0.040 0.000 2.446 169 L HA 0.287 4.621 4.340 -0.009 0.000 0.219 169 L C 1.700 178.551 176.870 -0.031 0.000 1.116 169 L CA 1.349 56.168 54.840 -0.035 0.000 0.844 169 L CB -1.372 40.665 42.059 -0.035 0.000 0.970 169 L HN 0.407 nan 8.230 nan 0.000 0.457 170 G N 0.134 108.914 108.800 -0.033 0.000 2.508 170 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.220 170 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.220 170 G C -0.421 174.454 174.900 -0.042 0.000 1.287 170 G CA -0.145 44.934 45.100 -0.034 0.000 0.916 170 G HN 0.181 nan 8.290 nan 0.000 0.574 171 D N 1.150 121.521 120.400 -0.049 0.000 2.344 171 D HA 0.411 5.045 4.640 -0.009 0.000 0.253 171 D C 1.308 177.567 176.300 -0.067 0.000 1.255 171 D CA -0.063 53.898 54.000 -0.064 0.000 0.894 171 D CB 0.261 41.017 40.800 -0.073 0.000 1.067 171 D HN 0.398 nan 8.370 nan 0.000 0.492 172 L N 3.276 124.469 121.223 -0.050 0.000 2.857 172 L HA 0.269 4.604 4.340 -0.009 0.000 0.249 172 L C 1.669 178.540 176.870 0.002 0.000 1.172 172 L CA -0.130 54.701 54.840 -0.015 0.000 0.980 172 L CB -0.027 42.065 42.059 0.054 0.000 1.299 172 L HN 0.624 nan 8.230 nan 0.000 0.535 173 G N 0.880 109.666 108.800 -0.023 0.000 2.627 173 G HA2 -0.368 3.587 3.960 -0.009 0.000 0.312 173 G HA3 -0.368 3.587 3.960 -0.009 0.000 0.312 173 G C 0.824 175.778 174.900 0.089 0.000 1.299 173 G CA 0.326 45.459 45.100 0.055 0.000 0.989 173 G HN -0.068 nan 8.290 nan 0.000 0.547 174 V N 0.603 120.606 119.914 0.148 0.000 2.867 174 V HA -0.117 3.998 4.120 -0.009 0.000 0.260 174 V C 2.253 178.502 176.094 0.259 0.000 1.099 174 V CA 2.446 64.814 62.300 0.113 0.000 1.122 174 V CB -0.866 30.929 31.823 -0.045 0.000 0.708 174 V HN 0.553 nan 8.190 nan 0.000 0.490 175 Y N 0.644 121.025 120.300 0.134 0.000 2.497 175 Y HA -0.101 4.443 4.550 -0.010 0.000 0.292 175 Y C 2.428 178.161 175.900 -0.278 0.000 1.137 175 Y CA 0.179 58.311 58.100 0.053 0.000 1.285 175 Y CB -0.158 38.406 38.460 0.174 0.000 0.991 175 Y HN 0.429 nan 8.280 nan 0.000 0.556 176 G N -0.108 108.674 108.800 -0.029 0.000 2.598 176 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.215 176 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.215 176 G C 1.419 176.160 174.900 -0.265 0.000 1.131 176 G CA 0.268 45.274 45.100 -0.157 0.000 0.785 176 G HN 0.287 nan 8.290 nan 0.000 0.539 177 M N 1.895 121.319 119.600 -0.294 0.000 2.260 177 M HA 0.049 4.523 4.480 -0.009 0.000 0.261 177 M C 2.327 178.442 176.300 -0.309 0.000 1.066 177 M CA 1.474 56.606 55.300 -0.280 0.000 1.082 177 M CB -0.710 31.841 32.600 -0.081 0.000 1.388 177 M HN 0.084 nan 8.290 nan 0.000 0.419 178 G N 0.346 108.777 108.800 -0.615 0.000 2.462 178 G HA2 -0.157 3.797 3.960 -0.009 0.000 0.220 178 G HA3 -0.157 3.797 3.960 -0.009 0.000 0.220 178 G C 1.392 176.249 174.900 -0.071 0.000 1.121 178 G CA 1.012 45.946 45.100 -0.278 0.000 0.758 178 G HN 0.474 nan 8.290 nan 0.000 0.559 179 I N 1.733 122.223 120.570 -0.133 0.000 2.133 179 I HA -0.034 4.130 4.170 -0.009 0.000 0.238 179 I C -0.031 176.045 176.117 -0.068 0.000 1.074 179 I CA 0.844 62.104 61.300 -0.066 0.000 1.342 179 I CB -1.909 36.033 38.000 -0.097 0.000 1.053 179 I HN 0.063 nan 8.210 nan 0.000 0.404 180 P HA -0.083 nan 4.420 nan 0.000 0.216 180 P C 2.242 179.456 177.300 -0.142 0.000 1.150 180 P CA 1.043 64.031 63.100 -0.186 0.000 0.837 180 P CB 0.053 31.601 31.700 -0.254 0.000 0.786 181 V N 0.093 119.959 119.914 -0.081 0.000 2.255 181 V HA -0.209 3.905 4.120 -0.009 0.000 0.247 181 V C 2.615 178.737 176.094 0.047 0.000 1.051 181 V CA 2.611 64.903 62.300 -0.013 0.000 1.018 181 V CB -1.917 29.945 31.823 0.066 0.000 0.641 181 V HN 0.175 nan 8.190 nan 0.000 0.445 182 G N -0.223 108.641 108.800 0.106 0.000 2.418 182 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.217 182 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.217 182 G C 1.651 176.649 174.900 0.163 0.000 1.158 182 G CA 0.669 45.884 45.100 0.191 0.000 0.771 182 G HN 0.369 nan 8.290 nan 0.000 0.545 183 K N 0.305 120.755 120.400 0.083 0.000 2.032 183 K HA 0.034 4.349 4.320 -0.009 0.000 0.209 183 K C 2.542 179.190 176.600 0.080 0.000 1.048 183 K CA 0.689 56.982 56.287 0.010 0.000 0.927 183 K CB -0.716 31.622 32.500 -0.270 0.000 0.712 183 K HN 0.347 nan 8.250 nan 0.000 0.441 184 L N 0.413 121.578 121.223 -0.096 0.000 2.141 184 L HA -0.201 4.133 4.340 -0.009 0.000 0.209 184 L C 2.685 179.623 176.870 0.115 0.000 1.094 184 L CA 0.732 55.473 54.840 -0.165 0.000 0.763 184 L CB -0.474 41.423 42.059 -0.270 0.000 0.908 184 L HN 0.176 nan 8.230 nan 0.000 0.437 185 C N -0.068 119.344 119.300 0.186 0.000 2.413 185 C HA -0.163 4.291 4.460 -0.009 0.000 0.277 185 C C 2.659 177.842 174.990 0.322 0.000 1.265 185 C CA 0.640 59.865 59.018 0.344 0.000 1.752 185 C CB -0.783 27.151 27.740 0.323 0.000 1.998 185 C HN 0.445 nan 8.230 nan 0.000 0.489 186 L N -1.404 119.974 121.223 0.257 0.000 2.291 186 L HA -0.087 4.247 4.340 -0.009 0.000 0.214 186 L C 2.377 179.405 176.870 0.262 0.000 1.120 186 L CA 1.006 55.964 54.840 0.197 0.000 0.799 186 L CB -0.661 41.482 42.059 0.140 0.000 0.925 186 L HN 0.301 nan 8.230 nan 0.000 0.446 187 Y N 0.919 121.315 120.300 0.160 0.000 2.128 187 Y HA -0.259 4.286 4.550 -0.010 0.000 0.284 187 Y C 2.859 178.752 175.900 -0.010 0.000 1.154 187 Y CA 1.843 60.009 58.100 0.110 0.000 1.149 187 Y CB -0.800 37.709 38.460 0.082 0.000 0.976 187 Y HN 0.104 nan 8.280 nan 0.000 0.505 188 T N -0.417 114.197 114.554 0.099 0.000 2.732 188 T HA -0.118 4.227 4.350 -0.009 0.000 0.261 188 T C 2.199 176.852 174.700 -0.078 0.000 1.040 188 T CA 1.351 63.353 62.100 -0.163 0.000 1.145 188 T CB -0.753 67.702 68.868 -0.688 0.000 0.866 188 T HN 0.366 nan 8.240 nan 0.000 0.427 189 A N 0.385 123.240 122.820 0.058 0.000 1.940 189 A HA -0.128 4.186 4.320 -0.009 0.000 0.219 189 A C 2.597 180.184 177.584 0.003 0.000 1.176 189 A CA 1.671 53.764 52.037 0.094 0.000 0.631 189 A CB -1.150 17.916 19.000 0.110 0.000 0.814 189 A HN 0.649 nan 8.150 nan 0.000 0.446 190 C N -2.332 116.947 119.300 -0.034 0.000 2.524 190 C HA 0.474 4.928 4.460 -0.009 0.000 0.284 190 C C 2.730 177.668 174.990 -0.087 0.000 1.346 190 C CA 0.510 59.471 59.018 -0.096 0.000 1.739 190 C CB -0.510 27.117 27.740 -0.188 0.000 2.119 190 C HN 0.683 nan 8.230 nan 0.000 0.501 191 A N -0.531 122.243 122.820 -0.077 0.000 2.431 191 A HA 0.509 4.824 4.320 -0.009 0.000 0.239 191 A C 1.509 179.072 177.584 -0.036 0.000 1.230 191 A CA 0.937 52.929 52.037 -0.076 0.000 0.928 191 A CB -0.546 18.379 19.000 -0.125 0.000 1.006 191 A HN 1.120 nan 8.150 nan 0.000 0.520 192 G N 0.211 109.007 108.800 -0.007 0.000 2.225 192 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.267 192 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.267 192 G C 0.119 175.051 174.900 0.053 0.000 1.024 192 G CA 0.490 45.621 45.100 0.051 0.000 0.784 192 G HN 0.520 nan 8.290 nan 0.000 0.507 193 I N 0.327 120.894 120.570 -0.006 0.000 2.588 193 I HA 0.157 4.322 4.170 -0.009 0.000 0.283 193 I C 1.435 177.478 176.117 -0.122 0.000 1.119 193 I CA -0.543 60.754 61.300 -0.005 0.000 1.419 193 I CB 0.511 38.553 38.000 0.070 0.000 1.394 193 I HN 0.102 nan 8.210 nan 0.000 0.562 194 R N 6.881 127.312 120.500 -0.115 0.000 2.480 194 R HA 0.009 4.343 4.340 -0.009 0.000 0.303 194 R C -1.653 174.399 176.300 -0.414 0.000 0.985 194 R CA -1.025 54.877 56.100 -0.330 0.000 1.051 194 R CB -0.018 30.219 30.300 -0.103 0.000 0.935 194 R HN 0.398 nan 8.270 nan 0.000 0.410 195 P HA -0.208 nan 4.420 nan 0.000 0.215 195 P C 0.611 177.784 177.300 -0.212 0.000 1.157 195 P CA 1.342 64.160 63.100 -0.469 0.000 0.868 195 P CB 0.109 31.442 31.700 -0.613 0.000 0.788 196 D N -0.626 119.659 120.400 -0.192 0.000 2.384 196 D HA -0.180 4.454 4.640 -0.009 0.000 0.222 196 D C 1.308 177.610 176.300 0.004 0.000 0.976 196 D CA 1.059 55.029 54.000 -0.049 0.000 0.915 196 D CB -1.028 39.756 40.800 -0.027 0.000 0.896 196 D HN 0.296 nan 8.370 nan 0.000 0.523 197 Q N -0.792 118.981 119.800 -0.045 0.000 2.247 197 Q HA 0.209 4.544 4.340 -0.009 0.000 0.204 197 Q C -0.219 175.726 176.000 -0.090 0.000 0.872 197 Q CA -0.150 55.627 55.803 -0.043 0.000 0.951 197 Q CB 0.776 29.498 28.738 -0.027 0.000 1.099 197 Q HN 0.239 nan 8.270 nan 0.000 0.501 198 C N 1.317 120.568 119.300 -0.082 0.000 2.355 198 C HA 0.632 5.087 4.460 -0.009 0.000 0.332 198 C C -0.408 174.490 174.990 -0.154 0.000 1.255 198 C CA -0.947 57.980 59.018 -0.151 0.000 1.792 198 C CB 0.692 28.328 27.740 -0.172 0.000 2.300 198 C HN 0.340 nan 8.230 nan 0.000 0.515 199 L N 5.982 127.016 121.223 -0.313 0.000 2.415 199 L HA 0.559 4.894 4.340 -0.009 0.000 0.268 199 L C -2.807 173.771 176.870 -0.487 0.000 0.984 199 L CA -1.783 52.757 54.840 -0.501 0.000 0.853 199 L CB 1.291 42.932 42.059 -0.697 0.000 1.215 199 L HN 0.392 nan 8.230 nan 0.000 0.419 200 P HA 0.377 nan 4.420 nan 0.000 0.281 200 P C -1.250 175.760 177.300 -0.484 0.000 1.252 200 P CA -0.203 62.660 63.100 -0.396 0.000 0.778 200 P CB 1.479 33.007 31.700 -0.287 0.000 0.895 201 V N 3.440 123.083 119.914 -0.452 0.000 2.709 201 V HA 0.393 4.507 4.120 -0.009 0.000 0.308 201 V C -0.452 175.329 176.094 -0.523 0.000 1.062 201 V CA -0.519 61.483 62.300 -0.497 0.000 0.901 201 V CB 2.325 33.893 31.823 -0.425 0.000 1.003 201 V HN 0.668 nan 8.190 nan 0.000 0.425 202 C N 6.836 125.796 119.300 -0.568 0.000 2.322 202 C HA 0.642 5.096 4.460 -0.009 0.000 0.324 202 C C -0.469 174.313 174.990 -0.347 0.000 1.249 202 C CA -0.550 58.192 59.018 -0.460 0.000 1.453 202 C CB -0.274 27.185 27.740 -0.469 0.000 2.145 202 C HN 0.715 nan 8.230 nan 0.000 0.466 203 I N 5.504 125.866 120.570 -0.347 0.000 2.312 203 I HA 0.278 4.443 4.170 -0.009 0.000 0.291 203 I C 0.065 176.109 176.117 -0.121 0.000 1.031 203 I CA 0.442 61.589 61.300 -0.256 0.000 1.293 203 I CB 1.054 38.881 38.000 -0.288 0.000 1.403 203 I HN 0.684 nan 8.210 nan 0.000 0.484 204 D N 6.658 127.032 120.400 -0.043 0.000 2.427 204 D HA 0.273 4.907 4.640 -0.009 0.000 0.226 204 D C 0.509 176.832 176.300 0.038 0.000 1.076 204 D CA -0.392 53.608 54.000 0.001 0.000 0.849 204 D CB 1.227 42.033 40.800 0.010 0.000 1.052 204 D HN 0.323 nan 8.370 nan 0.000 0.515 205 V N 1.754 121.710 119.914 0.070 0.000 3.214 205 V HA 0.715 4.830 4.120 -0.009 0.000 0.330 205 V C 0.850 176.982 176.094 0.064 0.000 1.403 205 V CA 0.426 62.791 62.300 0.109 0.000 1.143 205 V CB -0.417 31.550 31.823 0.241 0.000 1.098 205 V HN 0.703 nan 8.190 nan 0.000 0.463 206 G N -0.195 108.631 108.800 0.044 0.000 2.483 206 G HA2 0.252 4.206 3.960 -0.009 0.000 0.521 206 G HA3 0.252 4.206 3.960 -0.009 0.000 0.521 206 G C -0.437 174.468 174.900 0.008 0.000 1.278 206 G CA -0.023 45.097 45.100 0.033 0.000 0.965 206 G HN 1.264 nan 8.290 nan 0.000 0.504 207 T N -1.323 113.212 114.554 -0.032 0.000 2.982 207 T HA 0.568 4.912 4.350 -0.009 0.000 0.321 207 T C -0.541 174.095 174.700 -0.106 0.000 1.229 207 T CA 0.284 62.330 62.100 -0.089 0.000 1.044 207 T CB 1.727 70.492 68.868 -0.171 0.000 1.184 207 T HN 0.413 nan 8.240 nan 0.000 0.477 208 D N 1.899 122.239 120.400 -0.099 0.000 2.339 208 D HA 0.110 4.744 4.640 -0.009 0.000 0.217 208 D C 0.527 176.767 176.300 -0.099 0.000 1.050 208 D CA 0.126 54.075 54.000 -0.085 0.000 0.856 208 D CB 0.168 40.927 40.800 -0.068 0.000 0.922 208 D HN 0.435 nan 8.370 nan 0.000 0.518 209 N N 2.012 120.629 118.700 -0.139 0.000 2.400 209 N HA -0.048 4.686 4.740 -0.009 0.000 0.267 209 N C 1.193 176.612 175.510 -0.152 0.000 1.208 209 N CA -0.137 52.827 53.050 -0.143 0.000 0.951 209 N CB 0.371 38.750 38.487 -0.180 0.000 1.227 209 N HN -0.085 nan 8.380 nan 0.000 0.488 210 I N 2.829 123.341 120.570 -0.097 0.000 2.315 210 I HA -0.265 3.900 4.170 -0.009 0.000 0.251 210 I C 2.118 178.188 176.117 -0.079 0.000 1.125 210 I CA 0.937 62.191 61.300 -0.077 0.000 1.392 210 I CB -1.593 36.377 38.000 -0.049 0.000 1.065 210 I HN 0.544 nan 8.210 nan 0.000 0.424 211 A N 0.725 123.498 122.820 -0.077 0.000 1.930 211 A HA -0.118 4.196 4.320 -0.009 0.000 0.217 211 A C 2.389 179.924 177.584 -0.083 0.000 1.175 211 A CA 1.100 53.107 52.037 -0.051 0.000 0.627 211 A CB -0.679 18.308 19.000 -0.022 0.000 0.815 211 A HN 0.412 nan 8.150 nan 0.000 0.443 212 L N -0.716 120.379 121.223 -0.214 0.000 2.156 212 L HA -0.080 4.255 4.340 -0.009 0.000 0.208 212 L C 2.242 178.883 176.870 -0.381 0.000 1.095 212 L CA 0.647 55.223 54.840 -0.440 0.000 0.770 212 L CB -0.484 41.024 42.059 -0.918 0.000 0.914 212 L HN 0.332 nan 8.230 nan 0.000 0.439 213 L N 0.477 121.556 121.223 -0.240 0.000 2.456 213 L HA -0.156 4.179 4.340 -0.009 0.000 0.224 213 L C 2.019 178.950 176.870 0.102 0.000 1.148 213 L CA 1.086 55.924 54.840 -0.004 0.000 0.825 213 L CB -0.268 41.776 42.059 -0.025 0.000 0.937 213 L HN 0.405 nan 8.230 nan 0.000 0.450 214 K N -1.907 118.507 120.400 0.023 0.000 2.438 214 K HA 0.132 4.446 4.320 -0.009 0.000 0.205 214 K C -0.038 176.571 176.600 0.016 0.000 1.033 214 K CA -0.341 55.943 56.287 -0.006 0.000 1.089 214 K CB 0.328 32.811 32.500 -0.027 0.000 0.857 214 K HN -0.137 nan 8.250 nan 0.000 0.522 215 D N 3.170 123.627 120.400 0.095 0.000 2.347 215 D HA 0.122 4.756 4.640 -0.009 0.000 0.235 215 D C -1.426 174.949 176.300 0.125 0.000 1.149 215 D CA -2.463 51.609 54.000 0.120 0.000 0.850 215 D CB 1.766 42.700 40.800 0.223 0.000 1.061 215 D HN 0.002 nan 8.370 nan 0.000 0.487 216 P HA -0.073 nan 4.420 nan 0.000 0.228 216 P C 0.578 177.724 177.300 -0.256 0.000 1.151 216 P CA 0.522 63.458 63.100 -0.273 0.000 0.770 216 P CB 0.025 31.402 31.700 -0.539 0.000 0.786 217 F N -2.357 117.655 119.950 0.104 0.000 2.678 217 F HA 0.229 4.750 4.527 -0.010 0.000 0.305 217 F C 1.227 177.151 175.800 0.208 0.000 1.090 217 F CA -1.673 56.350 58.000 0.038 0.000 1.272 217 F CB -1.156 37.713 39.000 -0.220 0.000 1.060 217 F HN -0.156 nan 8.300 nan 0.000 0.576 218 Y N 1.277 121.730 120.300 0.255 0.000 2.811 218 Y HA -0.071 4.474 4.550 -0.009 0.000 0.334 218 Y C 1.290 177.187 175.900 -0.005 0.000 1.247 218 Y CA 0.138 58.278 58.100 0.067 0.000 1.526 218 Y CB 0.618 38.936 38.460 -0.236 0.000 1.284 218 Y HN 0.035 nan 8.280 nan 0.000 0.586 219 M N 5.426 124.704 119.600 -0.538 0.000 2.431 219 M HA 0.217 4.692 4.480 -0.009 0.000 0.237 219 M C 0.670 176.467 176.300 -0.840 0.000 1.130 219 M CA 0.256 55.230 55.300 -0.544 0.000 1.002 219 M CB 0.250 32.739 32.600 -0.185 0.000 1.524 219 M HN 0.713 nan 8.290 nan 0.000 0.482 220 G N -0.033 107.798 108.800 -1.615 0.000 3.108 220 G HA2 0.614 4.569 3.960 -0.009 0.000 0.268 220 G HA3 0.614 4.569 3.960 -0.009 0.000 0.268 220 G C -1.274 173.256 174.900 -0.616 0.000 1.361 220 G CA -0.724 43.797 45.100 -0.966 0.000 1.047 220 G HN -0.073 nan 8.290 nan 0.000 0.540 221 L N -0.052 121.024 121.223 -0.244 0.000 2.453 221 L HA 0.226 4.560 4.340 -0.009 0.000 0.272 221 L C -0.337 176.493 176.870 -0.068 0.000 1.182 221 L CA -0.191 54.581 54.840 -0.113 0.000 0.858 221 L CB 0.242 42.292 42.059 -0.015 0.000 1.120 221 L HN 0.423 nan 8.230 nan 0.000 0.474 222 Y N 3.742 124.102 120.300 0.100 0.000 2.636 222 Y HA 0.302 4.847 4.550 -0.009 0.000 0.334 222 Y C 0.473 176.393 175.900 0.033 0.000 1.286 222 Y CA -0.241 57.908 58.100 0.082 0.000 1.688 222 Y CB -0.250 38.238 38.460 0.047 0.000 1.662 222 Y HN 0.569 nan 8.280 nan 0.000 0.465 223 Q N 0.023 119.892 119.800 0.115 0.000 2.482 223 Q HA 0.474 4.809 4.340 -0.009 0.000 0.286 223 Q C -1.399 174.616 176.000 0.025 0.000 1.007 223 Q CA -1.406 54.438 55.803 0.068 0.000 0.801 223 Q CB 1.781 30.556 28.738 0.061 0.000 1.455 223 Q HN 0.140 nan 8.270 nan 0.000 0.398 224 K N 1.200 121.605 120.400 0.009 0.000 2.180 224 K HA 0.313 4.627 4.320 -0.009 0.000 0.251 224 K C -0.245 176.347 176.600 -0.012 0.000 1.014 224 K CA -0.620 55.657 56.287 -0.016 0.000 0.913 224 K CB 0.536 33.025 32.500 -0.019 0.000 1.008 224 K HN 0.489 nan 8.250 nan 0.000 0.490 225 R N 1.612 122.092 120.500 -0.033 0.000 2.538 225 R HA -0.066 4.269 4.340 -0.009 0.000 0.282 225 R C 0.142 176.424 176.300 -0.030 0.000 1.009 225 R CA 0.080 56.156 56.100 -0.040 0.000 1.063 225 R CB 0.156 30.404 30.300 -0.087 0.000 0.945 225 R HN 0.536 nan 8.270 nan 0.000 0.414 226 D N 2.784 123.187 120.400 0.006 0.000 2.336 226 D HA 0.020 4.654 4.640 -0.009 0.000 0.249 226 D C 0.091 176.394 176.300 0.006 0.000 1.213 226 D CA 0.076 54.100 54.000 0.041 0.000 0.870 226 D CB 0.650 41.514 40.800 0.108 0.000 1.076 226 D HN 0.417 nan 8.370 nan 0.000 0.483 227 R N 2.131 122.624 120.500 -0.012 0.000 2.546 227 R HA 0.112 4.446 4.340 -0.009 0.000 0.320 227 R C 0.853 177.190 176.300 0.062 0.000 1.021 227 R CA -0.283 55.794 56.100 -0.040 0.000 1.088 227 R CB 0.605 30.859 30.300 -0.078 0.000 1.278 227 R HN 0.476 nan 8.270 nan 0.000 0.557 228 T N -2.480 112.137 114.554 0.105 0.000 2.793 228 T HA 0.026 4.371 4.350 -0.009 0.000 0.299 228 T C 1.252 176.057 174.700 0.175 0.000 1.038 228 T CA -0.564 61.605 62.100 0.115 0.000 0.948 228 T CB 1.040 69.964 68.868 0.093 0.000 1.231 228 T HN -0.126 nan 8.240 nan 0.000 0.538 229 Q N -0.206 119.680 119.800 0.142 0.000 2.291 229 Q HA -0.125 4.209 4.340 -0.009 0.000 0.206 229 Q C 2.280 178.381 176.000 0.168 0.000 0.976 229 Q CA 1.454 57.349 55.803 0.154 0.000 0.875 229 Q CB -0.363 28.440 28.738 0.109 0.000 0.927 229 Q HN 0.763 nan 8.270 nan 0.000 0.450 230 Q N -1.179 118.715 119.800 0.157 0.000 2.226 230 Q HA -0.200 4.134 4.340 -0.009 0.000 0.204 230 Q C 1.648 177.761 176.000 0.188 0.000 0.975 230 Q CA 1.279 57.169 55.803 0.146 0.000 0.866 230 Q CB -0.188 28.626 28.738 0.126 0.000 0.915 230 Q HN 0.403 nan 8.270 nan 0.000 0.440 231 Y N 2.005 122.384 120.300 0.132 0.000 2.089 231 Y HA -0.235 4.312 4.550 -0.004 0.000 0.282 231 Y C 1.462 177.501 175.900 0.233 0.000 1.139 231 Y CA 2.001 60.205 58.100 0.174 0.000 1.123 231 Y CB -0.199 38.379 38.460 0.196 0.000 0.980 231 Y HN 0.071 nan 8.280 nan 0.000 0.493 232 D N 0.122 120.644 120.400 0.204 0.000 2.144 232 D HA -0.168 4.467 4.640 -0.009 0.000 0.199 232 D C 1.726 178.081 176.300 0.093 0.000 0.984 232 D CA 1.648 55.755 54.000 0.180 0.000 0.834 232 D CB -0.352 40.618 40.800 0.285 0.000 0.955 232 D HN 0.433 nan 8.370 nan 0.000 0.465 233 D N -0.156 120.300 120.400 0.093 0.000 2.117 233 D HA -0.103 4.532 4.640 -0.009 0.000 0.198 233 D C 2.095 178.415 176.300 0.034 0.000 0.982 233 D CA 0.298 54.341 54.000 0.071 0.000 0.828 233 D CB -0.281 40.563 40.800 0.073 0.000 0.967 233 D HN 0.135 nan 8.370 nan 0.000 0.464 234 L N 0.989 122.216 121.223 0.007 0.000 2.017 234 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 234 L C 2.059 178.904 176.870 -0.040 0.000 1.073 234 L CA 1.286 56.119 54.840 -0.012 0.000 0.745 234 L CB -0.480 41.569 42.059 -0.016 0.000 0.894 234 L HN -0.060 nan 8.230 nan 0.000 0.432 235 I N -0.157 120.327 120.570 -0.144 0.000 2.208 235 I HA -0.291 3.873 4.170 -0.009 0.000 0.245 235 I C 2.233 178.323 176.117 -0.045 0.000 1.097 235 I CA 1.331 62.536 61.300 -0.159 0.000 1.363 235 I CB -1.565 36.145 38.000 -0.483 0.000 1.051 235 I HN 0.318 nan 8.210 nan 0.000 0.413 236 D N 0.505 120.913 120.400 0.012 0.000 2.104 236 D HA -0.216 4.418 4.640 -0.009 0.000 0.194 236 D C 2.166 178.449 176.300 -0.028 0.000 0.994 236 D CA 1.181 55.210 54.000 0.047 0.000 0.830 236 D CB -0.164 40.712 40.800 0.127 0.000 0.959 236 D HN 0.432 nan 8.370 nan 0.000 0.452 237 E N -0.733 119.467 120.200 0.000 0.000 2.110 237 E HA -0.183 4.161 4.350 -0.009 0.000 0.193 237 E C 1.996 178.577 176.600 -0.032 0.000 0.988 237 E CA 0.482 56.877 56.400 -0.009 0.000 0.804 237 E CB -0.137 29.570 29.700 0.012 0.000 0.745 237 E HN 0.222 nan 8.360 nan 0.000 0.458 238 F N 1.165 121.013 119.950 -0.171 0.000 2.075 238 F HA -0.248 4.278 4.527 -0.002 0.000 0.297 238 F C 2.073 177.700 175.800 -0.288 0.000 1.113 238 F CA 1.479 59.349 58.000 -0.215 0.000 1.218 238 F CB -0.357 38.491 39.000 -0.253 0.000 0.984 238 F HN 0.009 nan 8.300 nan 0.000 0.472 239 M N 0.688 119.830 119.600 -0.763 0.000 2.080 239 M HA -0.228 4.246 4.480 -0.009 0.000 0.260 239 M C 2.296 178.164 176.300 -0.721 0.000 1.068 239 M CA 1.942 56.597 55.300 -1.076 0.000 1.109 239 M CB -1.458 30.401 32.600 -1.236 0.000 1.342 239 M HN 0.273 nan 8.290 nan 0.000 0.405 240 K N 0.054 120.239 120.400 -0.358 0.000 2.057 240 K HA -0.046 4.269 4.320 -0.009 0.000 0.206 240 K C 2.017 178.526 176.600 -0.153 0.000 1.050 240 K CA 1.419 57.624 56.287 -0.136 0.000 0.935 240 K CB -0.076 32.405 32.500 -0.033 0.000 0.715 240 K HN 0.218 nan 8.250 nan 0.000 0.439 241 A N 1.390 124.104 122.820 -0.177 0.000 1.902 241 A HA -0.143 4.171 4.320 -0.009 0.000 0.217 241 A C 2.047 179.531 177.584 -0.167 0.000 1.181 241 A CA 1.338 53.295 52.037 -0.133 0.000 0.623 241 A CB -0.541 18.411 19.000 -0.079 0.000 0.818 241 A HN 0.293 nan 8.150 nan 0.000 0.443 242 I N 0.820 121.218 120.570 -0.286 0.000 2.179 242 I HA -0.207 3.957 4.170 -0.009 0.000 0.242 242 I C 2.823 178.880 176.117 -0.101 0.000 1.088 242 I CA 2.342 63.512 61.300 -0.218 0.000 1.357 242 I CB -1.796 35.893 38.000 -0.518 0.000 1.051 242 I HN 0.566 nan 8.210 nan 0.000 0.409 243 T N -2.080 112.379 114.554 -0.159 0.000 2.904 243 T HA -0.112 4.233 4.350 -0.009 0.000 0.267 243 T C 1.565 176.249 174.700 -0.026 0.000 1.059 243 T CA 0.980 63.057 62.100 -0.038 0.000 1.137 243 T CB -0.309 68.594 68.868 0.058 0.000 0.879 243 T HN 0.135 nan 8.240 nan 0.000 0.467 244 D N 1.401 121.766 120.400 -0.060 0.000 2.104 244 D HA -0.072 4.562 4.640 -0.009 0.000 0.194 244 D C 2.260 178.499 176.300 -0.102 0.000 0.994 244 D CA 1.122 55.085 54.000 -0.061 0.000 0.830 244 D CB -0.274 40.488 40.800 -0.064 0.000 0.959 244 D HN 0.465 nan 8.370 nan 0.000 0.452 245 R N -0.890 119.498 120.500 -0.188 0.000 2.075 245 R HA -0.060 4.275 4.340 -0.009 0.000 0.226 245 R C 1.759 177.825 176.300 -0.390 0.000 1.114 245 R CA 0.901 56.788 56.100 -0.354 0.000 0.972 245 R CB -0.087 29.850 30.300 -0.604 0.000 0.869 245 R HN 0.255 nan 8.270 nan 0.000 0.437 246 Y N -0.761 119.521 120.300 -0.029 0.000 2.497 246 Y HA 0.352 4.903 4.550 0.002 0.000 0.265 246 Y C 0.647 176.521 175.900 -0.044 0.000 1.111 246 Y CA 0.180 58.260 58.100 -0.033 0.000 1.288 246 Y CB 1.377 39.803 38.460 -0.058 0.000 1.082 246 Y HN 0.335 nan 8.280 nan 0.000 0.536 247 G N 0.461 109.307 108.800 0.077 0.000 2.627 247 G HA2 -0.146 3.808 3.960 -0.009 0.000 0.680 247 G HA3 -0.146 3.808 3.960 -0.009 0.000 0.680 247 G C -0.187 174.732 174.900 0.031 0.000 1.341 247 G CA -0.624 44.500 45.100 0.039 0.000 0.835 247 G HN 0.134 nan 8.290 nan 0.000 0.643 248 R N 0.712 121.222 120.500 0.016 0.000 2.285 248 R HA -0.073 4.261 4.340 -0.009 0.000 0.213 248 R C 2.047 178.357 176.300 0.016 0.000 1.068 248 R CA 1.633 57.754 56.100 0.034 0.000 1.004 248 R CB -0.124 30.166 30.300 -0.017 0.000 0.873 248 R HN 0.593 nan 8.270 nan 0.000 0.467 249 N N -0.661 118.025 118.700 -0.022 0.000 2.270 249 N HA -0.040 4.695 4.740 -0.009 0.000 0.198 249 N C -0.555 174.951 175.510 -0.007 0.000 1.117 249 N CA 0.035 53.058 53.050 -0.044 0.000 0.845 249 N CB 0.108 38.553 38.487 -0.070 0.000 0.980 249 N HN -0.150 nan 8.380 nan 0.000 0.486 250 T N 2.248 116.803 114.554 0.002 0.000 2.871 250 T HA -0.005 4.339 4.350 -0.009 0.000 0.296 250 T C 0.431 175.131 174.700 -0.001 0.000 0.998 250 T CA -0.230 61.860 62.100 -0.018 0.000 1.162 250 T CB 0.825 69.670 68.868 -0.038 0.000 0.947 250 T HN 0.221 nan 8.240 nan 0.000 0.536 251 L N 5.159 126.396 121.223 0.024 0.000 2.410 251 L HA 0.384 4.719 4.340 -0.009 0.000 0.273 251 L C -0.491 176.402 176.870 0.038 0.000 1.144 251 L CA -0.102 54.795 54.840 0.095 0.000 0.863 251 L CB 0.162 42.327 42.059 0.176 0.000 1.140 251 L HN 0.650 nan 8.230 nan 0.000 0.463 252 I N 5.612 126.210 120.570 0.048 0.000 2.420 252 I HA 0.219 4.383 4.170 -0.009 0.000 0.282 252 I C -0.320 175.777 176.117 -0.034 0.000 1.019 252 I CA -0.314 60.961 61.300 -0.043 0.000 1.130 252 I CB 1.737 39.673 38.000 -0.107 0.000 1.262 252 I HN 0.589 nan 8.210 nan 0.000 0.454 253 Q N 6.468 126.163 119.800 -0.175 0.000 2.368 253 Q HA 0.395 4.730 4.340 -0.009 0.000 0.256 253 Q C -1.303 174.523 176.000 -0.290 0.000 0.980 253 Q CA -0.680 54.856 55.803 -0.445 0.000 0.887 253 Q CB 0.904 29.373 28.738 -0.448 0.000 1.221 253 Q HN 0.412 nan 8.270 nan 0.000 0.458 254 F N 2.670 122.400 119.950 -0.367 0.000 2.443 254 F HA 0.230 4.749 4.527 -0.013 0.000 0.353 254 F C 0.444 176.173 175.800 -0.119 0.000 1.101 254 F CA 0.090 57.962 58.000 -0.214 0.000 1.226 254 F CB 1.103 39.888 39.000 -0.359 0.000 1.140 254 F HN 0.567 nan 8.300 nan 0.000 0.557 255 E N 1.502 121.823 120.200 0.202 0.000 2.290 255 E HA 0.319 4.663 4.350 -0.009 0.000 0.274 255 E C -1.306 175.407 176.600 0.187 0.000 0.889 255 E CA -0.574 55.895 56.400 0.116 0.000 0.760 255 E CB 1.008 30.676 29.700 -0.055 0.000 1.206 255 E HN 0.495 nan 8.360 nan 0.000 0.419 256 D N 2.165 122.645 120.400 0.133 0.000 2.723 256 D HA -0.216 4.418 4.640 -0.009 0.000 0.236 256 D C -1.007 175.333 176.300 0.067 0.000 1.138 256 D CA 0.961 54.999 54.000 0.064 0.000 0.676 256 D CB -1.323 39.455 40.800 -0.036 0.000 1.069 256 D HN 0.228 nan 8.370 nan 0.000 0.430 257 F N 0.484 120.464 119.950 0.050 0.000 2.377 257 F HA 0.559 5.080 4.527 -0.010 0.000 0.328 257 F C 1.867 177.704 175.800 0.061 0.000 1.094 257 F CA -0.047 58.019 58.000 0.110 0.000 1.093 257 F CB 0.958 40.101 39.000 0.239 0.000 1.214 257 F HN -0.035 nan 8.300 nan 0.000 0.518 258 G N 1.600 110.538 108.800 0.230 0.000 2.614 258 G HA2 -0.064 3.890 3.960 -0.009 0.000 0.239 258 G HA3 -0.064 3.890 3.960 -0.009 0.000 0.239 258 G C 0.968 175.960 174.900 0.155 0.000 1.240 258 G CA -0.345 44.839 45.100 0.140 0.000 0.842 258 G HN 0.766 nan 8.290 nan 0.000 0.584 259 N N 0.313 119.091 118.700 0.130 0.000 2.036 259 N HA -0.291 4.444 4.740 -0.009 0.000 0.199 259 N C 1.825 177.466 175.510 0.218 0.000 1.036 259 N CA 2.276 55.432 53.050 0.175 0.000 0.870 259 N CB -0.419 38.168 38.487 0.166 0.000 1.055 259 N HN 0.763 nan 8.380 nan 0.000 0.436 260 H N 0.545 119.661 119.070 0.076 0.000 2.290 260 H HA -0.016 4.534 4.556 -0.009 0.000 0.298 260 H C 1.820 177.124 175.328 -0.041 0.000 1.087 260 H CA 2.661 58.724 56.048 0.026 0.000 1.291 260 H CB -0.546 29.208 29.762 -0.013 0.000 1.369 260 H HN 0.459 nan 8.280 nan 0.000 0.492 261 N N -0.207 118.427 118.700 -0.110 0.000 2.188 261 N HA -0.122 4.613 4.740 -0.009 0.000 0.184 261 N C 2.080 177.376 175.510 -0.356 0.000 1.018 261 N CA 0.749 53.580 53.050 -0.365 0.000 0.858 261 N CB -0.160 38.420 38.487 0.154 0.000 0.989 261 N HN 0.461 nan 8.380 nan 0.000 0.426 262 A N 1.103 123.871 122.820 -0.086 0.000 1.873 262 A HA -0.190 4.125 4.320 -0.009 0.000 0.218 262 A C 1.856 179.209 177.584 -0.385 0.000 1.193 262 A CA 1.447 53.363 52.037 -0.201 0.000 0.629 262 A CB -1.035 17.836 19.000 -0.215 0.000 0.826 262 A HN 0.232 nan 8.150 nan 0.000 0.447 263 F N 0.260 120.031 119.950 -0.298 0.000 2.084 263 F HA -0.149 4.373 4.527 -0.010 0.000 0.296 263 F C 2.683 178.312 175.800 -0.286 0.000 1.111 263 F CA 1.826 59.621 58.000 -0.342 0.000 1.224 263 F CB -0.324 38.346 39.000 -0.549 0.000 0.991 263 F HN 0.297 nan 8.300 nan 0.000 0.471 264 R N -0.025 120.360 120.500 -0.192 0.000 2.120 264 R HA -0.171 4.164 4.340 -0.009 0.000 0.234 264 R C 2.027 178.161 176.300 -0.278 0.000 1.123 264 R CA 1.792 57.736 56.100 -0.259 0.000 0.975 264 R CB -1.470 28.568 30.300 -0.436 0.000 0.866 264 R HN 0.284 nan 8.270 nan 0.000 0.446 265 F N 1.024 120.768 119.950 -0.343 0.000 2.259 265 F HA -0.014 4.510 4.527 -0.005 0.000 0.298 265 F C 2.453 177.946 175.800 -0.512 0.000 1.088 265 F CA 0.179 57.860 58.000 -0.532 0.000 1.358 265 F CB 0.014 38.627 39.000 -0.645 0.000 1.040 265 F HN -0.022 nan 8.300 nan 0.000 0.505 266 L N 0.533 121.615 121.223 -0.235 0.000 2.005 266 L HA -0.216 4.119 4.340 -0.009 0.000 0.207 266 L C 2.712 179.558 176.870 -0.039 0.000 1.072 266 L CA 1.463 56.209 54.840 -0.156 0.000 0.744 266 L CB -0.395 41.571 42.059 -0.156 0.000 0.895 266 L HN 0.108 nan 8.230 nan 0.000 0.433 267 R N 0.338 120.826 120.500 -0.019 0.000 2.081 267 R HA -0.256 4.079 4.340 -0.009 0.000 0.235 267 R C 2.391 178.663 176.300 -0.046 0.000 1.131 267 R CA 1.959 58.072 56.100 0.020 0.000 0.960 267 R CB -0.208 30.135 30.300 0.073 0.000 0.856 267 R HN 0.246 nan 8.270 nan 0.000 0.436 268 K N -0.611 119.690 120.400 -0.164 0.000 2.097 268 K HA -0.173 4.141 4.320 -0.009 0.000 0.206 268 K C 1.081 177.561 176.600 -0.200 0.000 1.049 268 K CA 1.631 57.748 56.287 -0.282 0.000 0.933 268 K CB 0.003 32.176 32.500 -0.546 0.000 0.717 268 K HN 0.387 nan 8.250 nan 0.000 0.442 269 Y N -0.159 120.189 120.300 0.079 0.000 2.442 269 Y HA 0.133 4.679 4.550 -0.008 0.000 0.250 269 Y C 1.945 177.948 175.900 0.172 0.000 1.113 269 Y CA -0.376 57.826 58.100 0.170 0.000 1.273 269 Y CB 0.328 38.898 38.460 0.183 0.000 1.138 269 Y HN 0.034 nan 8.280 nan 0.000 0.522 270 R N 0.859 121.500 120.500 0.235 0.000 2.159 270 R HA -0.123 4.211 4.340 -0.009 0.000 0.237 270 R C 0.768 177.149 176.300 0.134 0.000 1.131 270 R CA 1.678 57.909 56.100 0.219 0.000 0.982 270 R CB -0.265 30.137 30.300 0.169 0.000 0.868 270 R HN 0.267 nan 8.270 nan 0.000 0.453 271 E N 0.724 120.917 120.200 -0.011 0.000 2.452 271 E HA -0.010 4.334 4.350 -0.009 0.000 0.197 271 E C 1.227 177.566 176.600 -0.435 0.000 1.022 271 E CA 0.421 56.635 56.400 -0.311 0.000 0.890 271 E CB 0.446 30.035 29.700 -0.185 0.000 0.918 271 E HN 0.456 nan 8.360 nan 0.000 0.496 272 K N -0.435 119.916 120.400 -0.082 0.000 2.287 272 K HA 0.069 4.384 4.320 -0.009 0.000 0.199 272 K C -0.006 176.517 176.600 -0.129 0.000 1.061 272 K CA 0.384 56.587 56.287 -0.142 0.000 0.976 272 K CB 0.553 32.923 32.500 -0.216 0.000 0.898 272 K HN -0.098 nan 8.250 nan 0.000 0.492 273 Y N -1.161 119.319 120.300 0.300 0.000 2.662 273 Y HA 0.307 4.843 4.550 -0.023 0.000 0.335 273 Y C -0.579 175.463 175.900 0.236 0.000 1.066 273 Y CA -1.382 56.833 58.100 0.191 0.000 1.116 273 Y CB 1.288 39.777 38.460 0.048 0.000 1.308 273 Y HN -0.155 nan 8.280 nan 0.000 0.502 274 C N 2.243 121.698 119.300 0.259 0.000 2.210 274 C HA 0.606 5.060 4.460 -0.009 0.000 0.377 274 C C 0.037 175.186 174.990 0.264 0.000 1.037 274 C CA 0.274 59.400 59.018 0.181 0.000 1.405 274 C CB -2.235 25.548 27.740 0.072 0.000 1.802 274 C HN 0.700 nan 8.230 nan 0.000 0.495 275 T N 4.477 119.238 114.554 0.346 0.000 2.868 275 T HA 0.795 5.139 4.350 -0.009 0.000 0.306 275 T C -1.082 173.896 174.700 0.464 0.000 1.224 275 T CA -0.361 61.951 62.100 0.354 0.000 1.012 275 T CB 1.277 70.317 68.868 0.287 0.000 1.221 275 T HN 0.897 nan 8.240 nan 0.000 0.499 276 F N 1.253 121.353 119.950 0.250 0.000 2.741 276 F HA 0.662 5.183 4.527 -0.010 0.000 0.313 276 F C -1.411 174.483 175.800 0.157 0.000 1.153 276 F CA -1.162 56.966 58.000 0.214 0.000 0.931 276 F CB 1.350 40.587 39.000 0.395 0.000 1.335 276 F HN 0.490 nan 8.300 nan 0.000 0.460 277 N N 1.775 120.518 118.700 0.073 0.000 2.417 277 N HA 0.145 4.879 4.740 -0.009 0.000 0.274 277 N C -0.239 175.308 175.510 0.062 0.000 0.987 277 N CA -0.158 52.845 53.050 -0.078 0.000 0.912 277 N CB 1.666 40.063 38.487 -0.150 0.000 1.177 277 N HN 0.940 nan 8.380 nan 0.000 0.490 278 D N 2.453 122.859 120.400 0.009 0.000 2.117 278 D HA -0.136 4.498 4.640 -0.009 0.000 0.197 278 D C 0.720 177.108 176.300 0.146 0.000 0.987 278 D CA 1.409 55.547 54.000 0.230 0.000 0.829 278 D CB 0.353 41.223 40.800 0.117 0.000 0.961 278 D HN 0.575 nan 8.370 nan 0.000 0.460 279 D N -0.557 119.873 120.400 0.050 0.000 2.224 279 D HA -0.069 4.565 4.640 -0.009 0.000 0.205 279 D C 2.141 178.420 176.300 -0.035 0.000 0.965 279 D CA 0.556 54.569 54.000 0.021 0.000 0.852 279 D CB 0.382 41.182 40.800 0.001 0.000 0.947 279 D HN 0.390 nan 8.370 nan 0.000 0.494 280 I N 0.375 120.876 120.570 -0.115 0.000 2.512 280 I HA -0.148 4.016 4.170 -0.009 0.000 0.247 280 I C 2.313 178.340 176.117 -0.151 0.000 1.094 280 I CA 0.591 61.781 61.300 -0.184 0.000 1.427 280 I CB 0.035 37.809 38.000 -0.376 0.000 1.149 280 I HN -0.181 nan 8.210 nan 0.000 0.438 281 Q N 0.528 120.192 119.800 -0.227 0.000 2.165 281 Q HA 0.053 4.388 4.340 -0.009 0.000 0.197 281 Q C 2.278 178.021 176.000 -0.429 0.000 0.952 281 Q CA 1.168 56.638 55.803 -0.555 0.000 0.848 281 Q CB -0.242 27.794 28.738 -1.169 0.000 0.931 281 Q HN 0.530 nan 8.270 nan 0.000 0.470 282 G N 0.454 109.227 108.800 -0.045 0.000 2.421 282 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.216 282 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.216 282 G C 1.401 176.425 174.900 0.207 0.000 1.171 282 G CA 1.351 46.601 45.100 0.250 0.000 0.775 282 G HN 0.236 nan 8.290 nan 0.000 0.543 283 T N 1.502 116.150 114.554 0.157 0.000 2.867 283 T HA 0.084 4.429 4.350 -0.009 0.000 0.268 283 T C 2.758 177.548 174.700 0.149 0.000 1.057 283 T CA 1.273 63.465 62.100 0.153 0.000 1.136 283 T CB -0.237 68.704 68.868 0.122 0.000 0.874 283 T HN 0.370 nan 8.240 nan 0.000 0.466 284 A N 1.422 124.301 122.820 0.099 0.000 1.902 284 A HA 0.177 4.492 4.320 -0.009 0.000 0.217 284 A C 2.627 180.306 177.584 0.158 0.000 1.181 284 A CA 1.728 53.832 52.037 0.111 0.000 0.623 284 A CB -1.027 17.993 19.000 0.033 0.000 0.818 284 A HN 0.498 nan 8.150 nan 0.000 0.443 285 A N -0.362 122.562 122.820 0.173 0.000 1.898 285 A HA 0.036 4.351 4.320 -0.009 0.000 0.216 285 A C 2.204 179.917 177.584 0.213 0.000 1.181 285 A CA 1.820 53.987 52.037 0.217 0.000 0.620 285 A CB -0.934 18.247 19.000 0.302 0.000 0.819 285 A HN 0.535 nan 8.150 nan 0.000 0.442 286 V N -0.292 119.752 119.914 0.216 0.000 2.358 286 V HA -0.172 3.942 4.120 -0.009 0.000 0.246 286 V C 2.937 179.225 176.094 0.324 0.000 1.047 286 V CA 1.728 64.162 62.300 0.224 0.000 1.035 286 V CB -1.638 30.258 31.823 0.123 0.000 0.658 286 V HN 0.554 nan 8.190 nan 0.000 0.452 287 A N 0.637 123.639 122.820 0.304 0.000 1.858 287 A HA -0.199 4.115 4.320 -0.009 0.000 0.216 287 A C 2.208 180.020 177.584 0.381 0.000 1.190 287 A CA 2.196 54.485 52.037 0.420 0.000 0.617 287 A CB -0.706 18.514 19.000 0.366 0.000 0.827 287 A HN 0.458 nan 8.150 nan 0.000 0.443 288 L N -0.022 121.355 121.223 0.256 0.000 2.013 288 L HA -0.150 4.184 4.340 -0.009 0.000 0.212 288 L C 2.683 179.650 176.870 0.161 0.000 1.073 288 L CA 2.458 57.407 54.840 0.182 0.000 0.753 288 L CB -0.996 41.154 42.059 0.150 0.000 0.890 288 L HN 0.378 nan 8.230 nan 0.000 0.432 289 A N -0.496 122.431 122.820 0.179 0.000 1.917 289 A HA -0.176 4.138 4.320 -0.009 0.000 0.219 289 A C 2.361 179.951 177.584 0.009 0.000 1.182 289 A CA 1.965 54.071 52.037 0.115 0.000 0.633 289 A CB -1.699 17.407 19.000 0.178 0.000 0.819 289 A HN 0.581 nan 8.150 nan 0.000 0.448 290 G N -0.604 108.239 108.800 0.072 0.000 2.418 290 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.217 290 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.217 290 G C 1.347 176.337 174.900 0.149 0.000 1.158 290 G CA 1.121 46.158 45.100 -0.106 0.000 0.771 290 G HN 0.343 nan 8.290 nan 0.000 0.545 291 L N 0.027 121.358 121.223 0.181 0.000 2.042 291 L HA 0.019 4.354 4.340 -0.009 0.000 0.210 291 L C 2.788 179.678 176.870 0.032 0.000 1.076 291 L CA 0.896 55.748 54.840 0.020 0.000 0.749 291 L CB -1.042 41.001 42.059 -0.027 0.000 0.893 291 L HN 0.093 nan 8.230 nan 0.000 0.432 292 L N -0.651 120.592 121.223 0.033 0.000 2.046 292 L HA -0.158 4.177 4.340 -0.009 0.000 0.208 292 L C 2.595 179.465 176.870 -0.000 0.000 1.077 292 L CA 1.986 56.836 54.840 0.017 0.000 0.747 292 L CB -1.360 40.708 42.059 0.016 0.000 0.896 292 L HN 0.254 nan 8.230 nan 0.000 0.432 293 A N -0.948 121.850 122.820 -0.036 0.000 1.898 293 A HA -0.120 4.195 4.320 -0.009 0.000 0.216 293 A C 2.478 180.056 177.584 -0.010 0.000 1.181 293 A CA 1.686 53.690 52.037 -0.055 0.000 0.620 293 A CB -0.912 17.995 19.000 -0.154 0.000 0.819 293 A HN 0.392 nan 8.150 nan 0.000 0.442 294 A N -0.853 121.975 122.820 0.014 0.000 1.933 294 A HA -0.208 4.107 4.320 -0.009 0.000 0.218 294 A C 2.136 179.745 177.584 0.042 0.000 1.175 294 A CA 2.156 54.218 52.037 0.041 0.000 0.628 294 A CB -0.497 18.532 19.000 0.049 0.000 0.814 294 A HN 0.544 nan 8.150 nan 0.000 0.444 295 Q N 0.254 120.086 119.800 0.053 0.000 2.170 295 Q HA -0.127 4.208 4.340 -0.009 0.000 0.203 295 Q C 1.802 177.832 176.000 0.051 0.000 0.976 295 Q CA 2.141 57.992 55.803 0.079 0.000 0.858 295 Q CB -0.346 28.444 28.738 0.085 0.000 0.907 295 Q HN 0.684 nan 8.270 nan 0.000 0.433 296 K N -0.674 119.745 120.400 0.032 0.000 2.097 296 K HA -0.082 4.232 4.320 -0.009 0.000 0.205 296 K C 1.976 178.593 176.600 0.028 0.000 1.050 296 K CA 1.395 57.697 56.287 0.024 0.000 0.938 296 K CB -0.183 32.325 32.500 0.012 0.000 0.718 296 K HN 0.304 nan 8.250 nan 0.000 0.442 297 V N -0.849 119.084 119.914 0.032 0.000 2.788 297 V HA -0.017 4.097 4.120 -0.009 0.000 0.251 297 V C 1.570 177.687 176.094 0.038 0.000 1.068 297 V CA 1.194 63.516 62.300 0.037 0.000 1.090 297 V CB -0.208 31.645 31.823 0.049 0.000 0.710 297 V HN 0.191 nan 8.190 nan 0.000 0.467 298 I N 0.161 120.754 120.570 0.038 0.000 3.265 298 I HA 0.159 4.323 4.170 -0.009 0.000 0.282 298 I C 1.395 177.534 176.117 0.037 0.000 1.207 298 I CA 0.654 61.972 61.300 0.031 0.000 1.449 298 I CB 0.028 38.038 38.000 0.018 0.000 1.121 298 I HN 0.313 nan 8.210 nan 0.000 0.442 299 S N 2.020 117.748 115.700 0.048 0.000 3.550 299 S HA -0.209 4.256 4.470 -0.009 0.000 0.372 299 S C 0.337 174.978 174.600 0.068 0.000 0.966 299 S CA 0.752 58.983 58.200 0.051 0.000 1.229 299 S CB -1.273 61.948 63.200 0.035 0.000 0.917 299 S HN 0.438 nan 8.310 nan 0.000 0.496 300 K N 1.165 121.634 120.400 0.115 0.000 2.156 300 K HA 0.366 4.681 4.320 -0.009 0.000 0.271 300 K C -2.796 173.968 176.600 0.273 0.000 0.995 300 K CA -2.387 53.993 56.287 0.157 0.000 0.890 300 K CB 0.768 33.312 32.500 0.074 0.000 1.073 300 K HN -0.056 nan 8.250 nan 0.000 0.454 301 P HA -0.043 nan 4.420 nan 0.000 0.262 301 P C 0.675 178.063 177.300 0.148 0.000 1.199 301 P CA 0.196 63.369 63.100 0.122 0.000 0.763 301 P CB 0.347 32.098 31.700 0.085 0.000 0.790 302 I N 3.126 123.638 120.570 -0.096 0.000 2.479 302 I HA -0.330 3.835 4.170 -0.009 0.000 0.258 302 I C 1.678 177.769 176.117 -0.044 0.000 1.165 302 I CA 2.231 63.349 61.300 -0.302 0.000 1.422 302 I CB 0.032 37.909 38.000 -0.205 0.000 1.087 302 I HN 0.336 nan 8.210 nan 0.000 0.441 303 S N -0.449 115.277 115.700 0.044 0.000 2.446 303 S HA -0.122 4.343 4.470 -0.009 0.000 0.225 303 S C 1.752 176.417 174.600 0.109 0.000 1.016 303 S CA 0.817 59.057 58.200 0.066 0.000 0.943 303 S CB -0.262 62.965 63.200 0.044 0.000 0.786 303 S HN 0.632 nan 8.310 nan 0.000 0.508 304 E N -0.182 120.113 120.200 0.159 0.000 2.489 304 E HA 0.089 4.433 4.350 -0.009 0.000 0.193 304 E C -0.607 176.069 176.600 0.127 0.000 1.057 304 E CA -0.185 56.287 56.400 0.120 0.000 0.866 304 E CB 0.120 29.867 29.700 0.079 0.000 0.916 304 E HN 0.608 nan 8.360 nan 0.000 0.500 305 H N 0.665 119.744 119.070 0.016 0.000 2.767 305 H HA 0.183 4.734 4.556 -0.009 0.000 0.316 305 H C -0.363 174.991 175.328 0.043 0.000 1.059 305 H CA 0.242 56.300 56.048 0.016 0.000 1.461 305 H CB 0.646 30.418 29.762 0.017 0.000 1.475 305 H HN -0.196 nan 8.280 nan 0.000 0.531 306 K N 3.929 124.375 120.400 0.076 0.000 2.604 306 K HA 0.391 4.705 4.320 -0.009 0.000 0.247 306 K C -1.518 175.125 176.600 0.071 0.000 0.956 306 K CA -0.250 56.102 56.287 0.108 0.000 0.896 306 K CB 0.339 32.865 32.500 0.043 0.000 1.131 306 K HN 0.531 nan 8.250 nan 0.000 0.440 307 I N 5.151 125.812 120.570 0.152 0.000 2.339 307 I HA 0.333 4.497 4.170 -0.009 0.000 0.290 307 I C -0.879 175.336 176.117 0.164 0.000 0.994 307 I CA -1.269 60.070 61.300 0.066 0.000 1.191 307 I CB 1.328 39.344 38.000 0.026 0.000 1.343 307 I HN 0.431 nan 8.210 nan 0.000 0.458 308 L N 7.851 129.110 121.223 0.060 0.000 2.305 308 L HA 0.555 4.890 4.340 -0.009 0.000 0.284 308 L C -1.251 175.751 176.870 0.221 0.000 1.013 308 L CA 0.022 54.989 54.840 0.212 0.000 0.819 308 L CB 0.818 42.923 42.059 0.076 0.000 1.227 308 L HN 0.239 nan 8.230 nan 0.000 0.417 309 F N 5.020 125.170 119.950 0.333 0.000 2.404 309 F HA 0.444 4.966 4.527 -0.009 0.000 0.339 309 F C -0.059 175.970 175.800 0.383 0.000 1.105 309 F CA -0.404 57.771 58.000 0.292 0.000 1.087 309 F CB 1.635 40.733 39.000 0.162 0.000 1.143 309 F HN 0.375 nan 8.300 nan 0.000 0.491 310 L N 4.089 125.544 121.223 0.387 0.000 2.287 310 L HA 0.771 5.106 4.340 -0.009 0.000 0.280 310 L C -0.102 176.873 176.870 0.174 0.000 1.055 310 L CA 0.277 55.180 54.840 0.106 0.000 0.863 310 L CB -0.092 41.727 42.059 -0.400 0.000 1.245 310 L HN 0.708 nan 8.230 nan 0.000 0.432 311 G N 3.388 112.335 108.800 0.245 0.000 2.428 311 G HA2 0.430 4.385 3.960 -0.009 0.000 0.681 311 G HA3 0.430 4.385 3.960 -0.009 0.000 0.681 311 G C -0.679 174.306 174.900 0.142 0.000 1.340 311 G CA -0.354 44.836 45.100 0.150 0.000 0.915 311 G HN 1.298 nan 8.290 nan 0.000 0.645 312 A N 0.005 122.865 122.820 0.067 0.000 2.897 312 A HA 0.818 5.133 4.320 -0.009 0.000 0.230 312 A C 0.876 178.461 177.584 0.002 0.000 0.896 312 A CA 1.037 53.081 52.037 0.011 0.000 1.114 312 A CB -0.059 18.965 19.000 0.042 0.000 1.230 312 A HN 2.239 nan 8.150 nan 0.000 0.481 313 G N -0.664 108.156 108.800 0.033 0.000 3.099 313 G HA2 0.436 4.390 3.960 -0.009 0.000 0.151 313 G HA3 0.436 4.390 3.960 -0.009 0.000 0.151 313 G C 0.578 175.600 174.900 0.204 0.000 1.265 313 G CA 0.225 45.386 45.100 0.102 0.000 0.981 313 G HN 0.239 nan 8.290 nan 0.000 0.601 314 E N -0.219 120.122 120.200 0.235 0.000 2.068 314 E HA -0.264 4.080 4.350 -0.009 0.000 0.207 314 E C 2.771 179.393 176.600 0.036 0.000 1.032 314 E CA 1.621 58.065 56.400 0.073 0.000 0.839 314 E CB -0.250 29.395 29.700 -0.091 0.000 0.758 314 E HN 0.372 nan 8.360 nan 0.000 0.457 315 A N 1.317 124.161 122.820 0.039 0.000 1.841 315 A HA -0.070 4.245 4.320 -0.009 0.000 0.214 315 A C 2.431 180.029 177.584 0.025 0.000 1.195 315 A CA 1.769 53.838 52.037 0.053 0.000 0.611 315 A CB -0.918 18.137 19.000 0.091 0.000 0.835 315 A HN 0.308 nan 8.150 nan 0.000 0.443 316 A N -0.081 122.718 122.820 -0.035 0.000 1.884 316 A HA -0.172 4.142 4.320 -0.009 0.000 0.219 316 A C 2.201 179.429 177.584 -0.593 0.000 1.197 316 A CA 1.839 53.627 52.037 -0.414 0.000 0.637 316 A CB -0.855 17.939 19.000 -0.344 0.000 0.827 316 A HN 0.499 nan 8.150 nan 0.000 0.450 317 L N -0.908 120.171 121.223 -0.239 0.000 2.083 317 L HA -0.102 4.232 4.340 -0.009 0.000 0.209 317 L C 2.834 179.702 176.870 -0.003 0.000 1.083 317 L CA 0.981 55.760 54.840 -0.103 0.000 0.752 317 L CB -0.879 41.238 42.059 0.098 0.000 0.899 317 L HN 0.517 nan 8.230 nan 0.000 0.433 318 G N 0.558 109.375 108.800 0.029 0.000 2.433 318 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.216 318 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.216 318 G C 1.581 176.501 174.900 0.033 0.000 1.186 318 G CA 0.693 45.812 45.100 0.031 0.000 0.779 318 G HN 0.259 nan 8.290 nan 0.000 0.543 319 I N 1.555 122.148 120.570 0.039 0.000 2.179 319 I HA -0.187 3.978 4.170 -0.009 0.000 0.242 319 I C 3.322 179.510 176.117 0.119 0.000 1.088 319 I CA 1.016 62.404 61.300 0.147 0.000 1.357 319 I CB -0.277 37.936 38.000 0.355 0.000 1.051 319 I HN 0.242 nan 8.210 nan 0.000 0.409 320 A N 1.061 123.804 122.820 -0.127 0.000 1.883 320 A HA -0.240 4.074 4.320 -0.009 0.000 0.217 320 A C 2.113 179.726 177.584 0.048 0.000 1.186 320 A CA 2.076 53.970 52.037 -0.239 0.000 0.624 320 A CB -0.772 17.572 19.000 -1.094 0.000 0.822 320 A HN 0.446 nan 8.150 nan 0.000 0.444 321 N N -0.553 118.227 118.700 0.132 0.000 2.223 321 N HA -0.109 4.625 4.740 -0.009 0.000 0.185 321 N C 1.544 177.158 175.510 0.175 0.000 1.016 321 N CA 1.259 54.453 53.050 0.239 0.000 0.863 321 N CB -0.331 38.293 38.487 0.229 0.000 0.983 321 N HN 0.370 nan 8.380 nan 0.000 0.429 322 L N 1.323 122.630 121.223 0.140 0.000 2.109 322 L HA 0.094 4.428 4.340 -0.009 0.000 0.207 322 L C 2.067 179.015 176.870 0.130 0.000 1.086 322 L CA 0.832 55.751 54.840 0.132 0.000 0.760 322 L CB -0.336 41.800 42.059 0.129 0.000 0.910 322 L HN 0.069 nan 8.230 nan 0.000 0.437 323 I N -1.872 118.784 120.570 0.144 0.000 2.226 323 I HA -0.294 3.870 4.170 -0.009 0.000 0.245 323 I C 2.290 178.485 176.117 0.130 0.000 1.100 323 I CA 1.022 62.403 61.300 0.136 0.000 1.374 323 I CB -0.303 37.795 38.000 0.164 0.000 1.057 323 I HN 0.031 nan 8.210 nan 0.000 0.413 324 V N 0.635 120.649 119.914 0.167 0.000 2.295 324 V HA -0.328 3.787 4.120 -0.009 0.000 0.246 324 V C 2.468 178.629 176.094 0.113 0.000 1.049 324 V CA 1.981 64.378 62.300 0.162 0.000 1.024 324 V CB -0.494 31.459 31.823 0.217 0.000 0.648 324 V HN 0.389 nan 8.190 nan 0.000 0.447 325 M N -0.357 119.310 119.600 0.112 0.000 2.149 325 M HA -0.193 4.281 4.480 -0.009 0.000 0.261 325 M C 2.469 178.811 176.300 0.070 0.000 1.064 325 M CA 2.137 57.490 55.300 0.089 0.000 1.102 325 M CB -0.501 32.156 32.600 0.096 0.000 1.369 325 M HN 0.424 nan 8.290 nan 0.000 0.408 326 S N 0.330 116.071 115.700 0.069 0.000 2.371 326 S HA -0.076 4.389 4.470 -0.009 0.000 0.224 326 S C 1.871 176.490 174.600 0.032 0.000 1.029 326 S CA 1.070 59.298 58.200 0.048 0.000 0.978 326 S CB -0.041 63.188 63.200 0.048 0.000 0.833 326 S HN 0.394 nan 8.310 nan 0.000 0.466 327 M N 0.575 120.197 119.600 0.036 0.000 2.175 327 M HA -0.052 4.422 4.480 -0.009 0.000 0.264 327 M C 2.110 178.424 176.300 0.023 0.000 1.063 327 M CA 1.105 56.416 55.300 0.018 0.000 1.119 327 M CB -0.470 32.147 32.600 0.029 0.000 1.377 327 M HN 0.218 nan 8.290 nan 0.000 0.415 328 V N 1.265 121.202 119.914 0.038 0.000 2.358 328 V HA -0.244 3.870 4.120 -0.009 0.000 0.246 328 V C 2.173 178.284 176.094 0.029 0.000 1.047 328 V CA 2.232 64.552 62.300 0.035 0.000 1.035 328 V CB -0.953 30.895 31.823 0.043 0.000 0.658 328 V HN 0.606 nan 8.190 nan 0.000 0.452 329 E N -0.193 120.026 120.200 0.033 0.000 2.511 329 E HA -0.115 4.230 4.350 -0.009 0.000 0.196 329 E C 1.097 177.710 176.600 0.021 0.000 1.066 329 E CA 0.612 57.030 56.400 0.031 0.000 0.871 329 E CB -0.215 29.507 29.700 0.037 0.000 0.863 329 E HN 0.551 nan 8.360 nan 0.000 0.520 330 N N 0.505 119.213 118.700 0.014 0.000 2.273 330 N HA 0.099 4.834 4.740 -0.009 0.000 0.231 330 N C 0.236 175.748 175.510 0.002 0.000 1.134 330 N CA 0.631 53.683 53.050 0.005 0.000 0.856 330 N CB 1.345 39.828 38.487 -0.008 0.000 1.068 330 N HN 0.410 nan 8.380 nan 0.000 0.510 331 G N 0.912 109.717 108.800 0.008 0.000 2.132 331 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.228 331 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.228 331 G C -0.492 174.412 174.900 0.007 0.000 1.000 331 G CA -0.179 44.925 45.100 0.008 0.000 0.693 331 G HN 0.269 nan 8.290 nan 0.000 0.515 332 L N 1.530 122.759 121.223 0.010 0.000 2.354 332 L HA 0.846 5.180 4.340 -0.009 0.000 0.269 332 L C 0.849 177.728 176.870 0.016 0.000 1.005 332 L CA -0.322 54.525 54.840 0.012 0.000 0.819 332 L CB 1.917 43.983 42.059 0.012 0.000 1.311 332 L HN 0.615 nan 8.230 nan 0.000 0.423 333 S N 1.646 117.354 115.700 0.014 0.000 2.592 333 S HA 0.187 4.651 4.470 -0.009 0.000 0.271 333 S C 0.919 175.529 174.600 0.017 0.000 1.326 333 S CA 0.026 58.233 58.200 0.012 0.000 1.024 333 S CB 0.767 63.970 63.200 0.005 0.000 0.921 333 S HN 0.784 nan 8.310 nan 0.000 0.527 334 E N 0.665 120.873 120.200 0.014 0.000 2.085 334 E HA -0.276 4.068 4.350 -0.009 0.000 0.194 334 E C 2.083 178.686 176.600 0.006 0.000 0.994 334 E CA 1.544 57.954 56.400 0.016 0.000 0.801 334 E CB -0.173 29.529 29.700 0.003 0.000 0.743 334 E HN 0.864 nan 8.360 nan 0.000 0.453 335 Q N 0.172 119.966 119.800 -0.010 0.000 2.084 335 Q HA -0.218 4.116 4.340 -0.009 0.000 0.202 335 Q C 1.914 177.908 176.000 -0.010 0.000 0.978 335 Q CA 1.567 57.357 55.803 -0.022 0.000 0.844 335 Q CB 0.068 28.790 28.738 -0.027 0.000 0.898 335 Q HN 0.341 nan 8.270 nan 0.000 0.426 336 E N -0.086 120.114 120.200 0.000 0.000 2.051 336 E HA -0.196 4.148 4.350 -0.009 0.000 0.192 336 E C 1.928 178.545 176.600 0.029 0.000 0.991 336 E CA 0.928 57.332 56.400 0.006 0.000 0.799 336 E CB -0.130 29.576 29.700 0.011 0.000 0.748 336 E HN 0.458 nan 8.360 nan 0.000 0.449 337 A N 1.329 124.178 122.820 0.049 0.000 1.883 337 A HA -0.278 4.037 4.320 -0.009 0.000 0.217 337 A C 2.055 179.728 177.584 0.149 0.000 1.186 337 A CA 1.602 53.693 52.037 0.089 0.000 0.624 337 A CB -0.555 18.500 19.000 0.092 0.000 0.822 337 A HN 0.205 nan 8.150 nan 0.000 0.444 338 Q N -0.577 119.309 119.800 0.143 0.000 2.170 338 Q HA -0.145 4.189 4.340 -0.009 0.000 0.203 338 Q C 1.677 177.811 176.000 0.224 0.000 0.976 338 Q CA 1.223 57.168 55.803 0.235 0.000 0.858 338 Q CB -0.159 28.585 28.738 0.010 0.000 0.907 338 Q HN 0.375 nan 8.270 nan 0.000 0.433 339 K N 1.058 121.468 120.400 0.015 0.000 2.362 339 K HA -0.082 4.233 4.320 -0.009 0.000 0.200 339 K C 1.330 177.852 176.600 -0.131 0.000 1.046 339 K CA 0.990 57.113 56.287 -0.272 0.000 0.952 339 K CB 0.048 32.410 32.500 -0.230 0.000 0.753 339 K HN 0.242 nan 8.250 nan 0.000 0.466 340 K N 0.191 120.647 120.400 0.092 0.000 2.444 340 K HA 0.171 4.486 4.320 -0.009 0.000 0.193 340 K C 0.379 177.170 176.600 0.319 0.000 1.024 340 K CA 0.196 56.603 56.287 0.201 0.000 1.077 340 K CB 0.347 32.954 32.500 0.178 0.000 0.833 340 K HN 0.041 nan 8.250 nan 0.000 0.517 341 I N 0.823 121.595 120.570 0.337 0.000 2.362 341 I HA 0.244 4.408 4.170 -0.009 0.000 0.289 341 I C -0.968 175.394 176.117 0.409 0.000 0.994 341 I CA -0.884 60.663 61.300 0.411 0.000 1.158 341 I CB 0.903 39.097 38.000 0.323 0.000 1.315 341 I HN -0.068 nan 8.210 nan 0.000 0.451 342 W N 6.528 128.045 121.300 0.362 0.000 2.706 342 W HA 0.714 5.369 4.660 -0.009 0.000 0.346 342 W C -0.426 176.298 176.519 0.340 0.000 1.071 342 W CA -0.518 57.027 57.345 0.332 0.000 1.206 342 W CB 1.412 31.041 29.460 0.282 0.000 1.413 342 W HN 0.113 nan 8.180 nan 0.000 0.542 343 M N 2.470 122.384 119.600 0.524 0.000 2.457 343 M HA 0.450 4.924 4.480 -0.009 0.000 0.300 343 M C -1.652 174.946 176.300 0.498 0.000 1.141 343 M CA -0.828 54.746 55.300 0.457 0.000 0.901 343 M CB 2.766 35.500 32.600 0.223 0.000 1.687 343 M HN 0.351 nan 8.290 nan 0.000 0.449 344 F N 3.359 123.524 119.950 0.358 0.000 2.610 344 F HA 0.356 4.877 4.527 -0.009 0.000 0.355 344 F C -0.574 175.365 175.800 0.232 0.000 1.140 344 F CA -0.654 57.542 58.000 0.327 0.000 1.037 344 F CB 0.545 39.835 39.000 0.484 0.000 1.287 344 F HN 0.662 nan 8.300 nan 0.000 0.457 345 D N 4.186 124.580 120.400 -0.010 0.000 2.539 345 D HA 0.143 4.777 4.640 -0.009 0.000 0.280 345 D C 1.139 177.329 176.300 -0.184 0.000 1.208 345 D CA -0.474 53.514 54.000 -0.020 0.000 1.088 345 D CB 0.349 41.146 40.800 -0.005 0.000 1.149 345 D HN 0.517 nan 8.370 nan 0.000 0.596 346 K N -0.715 119.539 120.400 -0.245 0.000 2.281 346 K HA -0.206 4.109 4.320 -0.009 0.000 0.203 346 K C 1.106 177.421 176.600 -0.475 0.000 1.046 346 K CA 1.246 57.309 56.287 -0.373 0.000 0.938 346 K CB -0.544 31.639 32.500 -0.529 0.000 0.737 346 K HN 0.539 nan 8.250 nan 0.000 0.458 347 Y N 0.517 120.728 120.300 -0.147 0.000 2.478 347 Y HA 0.235 4.780 4.550 -0.010 0.000 0.261 347 Y C 1.303 177.036 175.900 -0.278 0.000 1.127 347 Y CA 0.002 58.012 58.100 -0.150 0.000 1.288 347 Y CB 1.207 39.608 38.460 -0.097 0.000 1.084 347 Y HN 0.405 nan 8.280 nan 0.000 0.530 348 G N 0.362 108.854 108.800 -0.514 0.000 2.298 348 G HA2 -0.084 3.871 3.960 -0.009 0.000 0.309 348 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.309 348 G C -1.800 172.631 174.900 -0.782 0.000 1.279 348 G CA -1.092 43.412 45.100 -0.993 0.000 1.042 348 G HN -0.034 nan 8.290 nan 0.000 0.480 349 L N 0.940 122.008 121.223 -0.258 0.000 2.455 349 L HA 0.496 4.830 4.340 -0.009 0.000 0.272 349 L C 0.901 177.860 176.870 0.149 0.000 1.174 349 L CA -0.249 54.700 54.840 0.181 0.000 0.869 349 L CB 0.348 42.624 42.059 0.360 0.000 1.130 349 L HN 0.458 nan 8.230 nan 0.000 0.474 350 L N 7.178 128.517 121.223 0.194 0.000 2.454 350 L HA 0.228 4.562 4.340 -0.009 0.000 0.284 350 L C -0.296 176.646 176.870 0.119 0.000 1.139 350 L CA -0.333 54.577 54.840 0.116 0.000 0.911 350 L CB -0.129 41.980 42.059 0.083 0.000 1.262 350 L HN 0.536 nan 8.230 nan 0.000 0.453 351 V N 0.672 120.649 119.914 0.106 0.000 2.735 351 V HA 0.452 4.567 4.120 -0.009 0.000 0.310 351 V C 0.039 176.161 176.094 0.047 0.000 1.061 351 V CA -1.405 60.963 62.300 0.114 0.000 0.913 351 V CB 1.859 33.797 31.823 0.192 0.000 1.005 351 V HN 0.552 nan 8.190 nan 0.000 0.428 352 K N 2.479 122.896 120.400 0.028 0.000 2.511 352 K HA 0.376 4.691 4.320 -0.009 0.000 0.280 352 K C 1.230 177.841 176.600 0.018 0.000 1.008 352 K CA 1.110 57.402 56.287 0.007 0.000 1.050 352 K CB 0.237 32.742 32.500 0.007 0.000 0.889 352 K HN 1.664 nan 8.250 nan 0.000 0.484 353 G N 2.146 110.947 108.800 0.001 0.000 2.159 353 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.256 353 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.256 353 G C 0.112 175.013 174.900 0.000 0.000 0.977 353 G CA 0.568 45.668 45.100 0.001 0.000 0.652 353 G HN 0.742 nan 8.290 nan 0.000 0.531 354 R N -0.425 120.076 120.500 0.002 0.000 2.707 354 R HA 0.668 5.003 4.340 -0.009 0.000 0.270 354 R C 1.577 177.857 176.300 -0.033 0.000 1.083 354 R CA 0.278 56.376 56.100 -0.003 0.000 1.182 354 R CB 0.541 30.846 30.300 0.008 0.000 1.084 354 R HN 0.075 nan 8.270 nan 0.000 0.528 355 K N 2.089 122.461 120.400 -0.047 0.000 2.001 355 K HA -0.022 4.293 4.320 -0.009 0.000 0.208 355 K C 0.365 176.883 176.600 -0.136 0.000 1.048 355 K CA 1.541 57.779 56.287 -0.081 0.000 0.932 355 K CB -0.497 31.955 32.500 -0.080 0.000 0.715 355 K HN 0.710 nan 8.250 nan 0.000 0.437 356 A N 1.885 124.596 122.820 -0.182 0.000 2.498 356 A HA 0.100 4.415 4.320 -0.009 0.000 0.239 356 A C -0.541 176.949 177.584 -0.156 0.000 1.068 356 A CA -0.094 51.764 52.037 -0.298 0.000 0.766 356 A CB -0.034 18.760 19.000 -0.344 0.000 1.003 356 A HN 0.402 nan 8.150 nan 0.000 0.497 357 K N 0.432 120.738 120.400 -0.156 0.000 2.440 357 K HA 0.280 4.594 4.320 -0.009 0.000 0.270 357 K C -0.772 175.809 176.600 -0.032 0.000 0.980 357 K CA 0.783 57.023 56.287 -0.077 0.000 0.953 357 K CB 0.331 32.792 32.500 -0.065 0.000 0.925 357 K HN 0.577 nan 8.250 nan 0.000 0.497 358 I N 2.879 123.431 120.570 -0.030 0.000 2.529 358 I HA 0.036 4.200 4.170 -0.009 0.000 0.284 358 I C -0.451 175.649 176.117 -0.029 0.000 1.088 358 I CA -0.894 60.392 61.300 -0.022 0.000 1.062 358 I CB 1.709 39.691 38.000 -0.030 0.000 1.218 358 I HN 0.734 nan 8.210 nan 0.000 0.442 359 D N 3.522 123.912 120.400 -0.017 0.000 2.447 359 D HA 0.121 4.756 4.640 -0.009 0.000 0.265 359 D C 1.277 177.548 176.300 -0.048 0.000 1.250 359 D CA -0.369 53.621 54.000 -0.016 0.000 1.046 359 D CB 0.654 41.471 40.800 0.029 0.000 1.095 359 D HN 0.429 nan 8.370 nan 0.000 0.555 360 S N -1.291 114.348 115.700 -0.101 0.000 2.419 360 S HA -0.233 4.231 4.470 -0.009 0.000 0.233 360 S C 1.905 176.359 174.600 -0.243 0.000 1.016 360 S CA 0.716 58.789 58.200 -0.210 0.000 0.974 360 S CB -1.029 61.982 63.200 -0.316 0.000 0.786 360 S HN 0.564 nan 8.310 nan 0.000 0.492 361 Y N 1.999 122.199 120.300 -0.167 0.000 2.314 361 Y HA 0.084 4.628 4.550 -0.010 0.000 0.293 361 Y C 2.845 178.695 175.900 -0.084 0.000 1.129 361 Y CA 1.104 59.106 58.100 -0.163 0.000 1.201 361 Y CB -0.369 37.892 38.460 -0.330 0.000 0.999 361 Y HN 0.356 nan 8.280 nan 0.000 0.541 362 Q N -0.377 119.466 119.800 0.071 0.000 2.354 362 Q HA -0.115 4.220 4.340 -0.009 0.000 0.203 362 Q C 2.050 178.035 176.000 -0.026 0.000 0.933 362 Q CA 0.395 56.247 55.803 0.082 0.000 0.901 362 Q CB 0.051 28.813 28.738 0.040 0.000 1.007 362 Q HN 0.352 nan 8.270 nan 0.000 0.495 363 E N 1.617 121.755 120.200 -0.103 0.000 2.065 363 E HA -0.198 4.146 4.350 -0.009 0.000 0.201 363 E C -0.855 175.587 176.600 -0.262 0.000 1.016 363 E CA 1.671 57.974 56.400 -0.160 0.000 0.818 363 E CB -0.890 28.718 29.700 -0.152 0.000 0.749 363 E HN 0.234 nan 8.360 nan 0.000 0.453 364 P HA -0.110 nan 4.420 nan 0.000 0.223 364 P C 0.495 177.350 177.300 -0.742 0.000 1.144 364 P CA 1.178 63.911 63.100 -0.611 0.000 0.783 364 P CB -0.244 30.951 31.700 -0.841 0.000 0.771 365 F N -2.898 116.912 119.950 -0.234 0.000 2.661 365 F HA 0.188 4.709 4.527 -0.010 0.000 0.306 365 F C 0.597 175.898 175.800 -0.831 0.000 1.094 365 F CA -0.164 57.581 58.000 -0.426 0.000 1.254 365 F CB -0.095 38.790 39.000 -0.192 0.000 1.040 365 F HN -0.377 nan 8.300 nan 0.000 0.562 366 T N 1.856 116.095 114.554 -0.526 0.000 2.762 366 T HA 0.255 4.600 4.350 -0.009 0.000 0.303 366 T C -0.201 174.189 174.700 -0.516 0.000 0.977 366 T CA -0.272 61.570 62.100 -0.431 0.000 0.961 366 T CB 0.079 68.840 68.868 -0.179 0.000 0.944 366 T HN 0.075 nan 8.240 nan 0.000 0.481 367 H N 0.791 119.688 119.070 -0.289 0.000 2.630 367 H HA 0.445 4.996 4.556 -0.009 0.000 0.343 367 H C 0.446 175.730 175.328 -0.073 0.000 1.232 367 H CA -1.104 54.764 56.048 -0.301 0.000 1.294 367 H CB 0.752 30.093 29.762 -0.703 0.000 1.746 367 H HN 0.408 nan 8.280 nan 0.000 0.593 368 S N 0.473 116.255 115.700 0.138 0.000 2.552 368 S HA 0.208 4.673 4.470 -0.009 0.000 0.289 368 S C 0.568 175.320 174.600 0.254 0.000 1.304 368 S CA -0.413 57.875 58.200 0.148 0.000 1.063 368 S CB 0.224 63.496 63.200 0.119 0.000 0.848 368 S HN 0.734 nan 8.310 nan 0.000 0.499 369 A N 5.045 127.989 122.820 0.206 0.000 2.561 369 A HA 0.331 4.646 4.320 -0.009 0.000 0.234 369 A C -1.775 175.942 177.584 0.221 0.000 1.055 369 A CA -0.725 51.451 52.037 0.231 0.000 0.756 369 A CB -0.670 18.416 19.000 0.143 0.000 0.986 369 A HN 0.548 nan 8.150 nan 0.000 0.505 370 P HA 0.247 nan 4.420 nan 0.000 0.286 370 P C 0.534 177.871 177.300 0.061 0.000 1.293 370 P CA -0.407 62.756 63.100 0.105 0.000 0.770 370 P CB 0.386 32.066 31.700 -0.033 0.000 1.206 371 E N -0.560 119.656 120.200 0.027 0.000 2.048 371 E HA -0.146 4.199 4.350 -0.009 0.000 0.202 371 E C 0.578 177.189 176.600 0.018 0.000 1.021 371 E CA 1.768 58.179 56.400 0.018 0.000 0.825 371 E CB -0.841 28.859 29.700 -0.001 0.000 0.756 371 E HN 0.516 nan 8.360 nan 0.000 0.454 372 S N -0.611 115.092 115.700 0.005 0.000 2.566 372 S HA 0.611 5.075 4.470 -0.009 0.000 0.298 372 S C -0.396 174.217 174.600 0.021 0.000 1.083 372 S CA -1.037 57.170 58.200 0.012 0.000 0.978 372 S CB 1.625 64.824 63.200 -0.001 0.000 1.073 372 S HN -0.011 nan 8.310 nan 0.000 0.491 373 I N 3.305 123.900 120.570 0.041 0.000 2.331 373 I HA 0.417 4.581 4.170 -0.009 0.000 0.292 373 I C -1.874 174.288 176.117 0.075 0.000 0.998 373 I CA -1.991 59.350 61.300 0.068 0.000 1.267 373 I CB 1.021 39.067 38.000 0.077 0.000 1.386 373 I HN 0.573 nan 8.210 nan 0.000 0.476 374 P HA 0.192 nan 4.420 nan 0.000 0.278 374 P C -0.381 177.049 177.300 0.216 0.000 1.238 374 P CA -0.168 63.007 63.100 0.125 0.000 0.794 374 P CB 1.665 33.432 31.700 0.112 0.000 0.955 375 D N 0.530 121.037 120.400 0.178 0.000 2.338 375 D HA -0.015 4.619 4.640 -0.009 0.000 0.224 375 D C 0.547 177.042 176.300 0.325 0.000 0.967 375 D CA 0.896 55.020 54.000 0.207 0.000 0.896 375 D CB 0.320 41.194 40.800 0.123 0.000 1.028 375 D HN 0.511 nan 8.370 nan 0.000 0.493 376 T N -3.390 111.294 114.554 0.217 0.000 2.949 376 T HA 0.224 4.568 4.350 -0.009 0.000 0.287 376 T C 0.739 175.333 174.700 -0.175 0.000 1.034 376 T CA -0.793 61.409 62.100 0.170 0.000 1.018 376 T CB 0.879 69.797 68.868 0.084 0.000 1.135 376 T HN -0.040 nan 8.240 nan 0.000 0.532 377 F N 0.589 120.206 119.950 -0.555 0.000 2.216 377 F HA 0.040 4.562 4.527 -0.009 0.000 0.300 377 F C 2.388 177.932 175.800 -0.427 0.000 1.085 377 F CA 1.756 59.231 58.000 -0.875 0.000 1.326 377 F CB -0.253 38.446 39.000 -0.501 0.000 1.027 377 F HN 0.909 nan 8.300 nan 0.000 0.497 378 E N -0.015 120.068 120.200 -0.195 0.000 2.051 378 E HA -0.240 4.104 4.350 -0.009 0.000 0.192 378 E C 1.753 178.203 176.600 -0.250 0.000 0.991 378 E CA 1.695 57.977 56.400 -0.196 0.000 0.799 378 E CB -0.186 29.470 29.700 -0.073 0.000 0.748 378 E HN 0.359 nan 8.360 nan 0.000 0.449 379 D N 0.332 120.618 120.400 -0.190 0.000 2.117 379 D HA -0.158 4.477 4.640 -0.009 0.000 0.197 379 D C 1.845 178.009 176.300 -0.228 0.000 0.987 379 D CA 1.333 55.243 54.000 -0.150 0.000 0.829 379 D CB -0.369 40.398 40.800 -0.054 0.000 0.961 379 D HN 0.311 nan 8.370 nan 0.000 0.460 380 A N 0.726 123.339 122.820 -0.345 0.000 1.908 380 A HA -0.150 4.164 4.320 -0.009 0.000 0.218 380 A C 2.561 179.847 177.584 -0.496 0.000 1.181 380 A CA 1.310 53.101 52.037 -0.409 0.000 0.627 380 A CB -0.753 17.900 19.000 -0.579 0.000 0.818 380 A HN 0.155 nan 8.150 nan 0.000 0.445 381 V N 0.902 120.447 119.914 -0.615 0.000 2.358 381 V HA -0.237 3.877 4.120 -0.009 0.000 0.246 381 V C 2.271 178.167 176.094 -0.330 0.000 1.047 381 V CA 2.076 64.069 62.300 -0.511 0.000 1.035 381 V CB -0.887 30.632 31.823 -0.507 0.000 0.658 381 V HN 0.557 nan 8.190 nan 0.000 0.452 382 N N 0.011 118.548 118.700 -0.270 0.000 2.188 382 N HA -0.009 4.726 4.740 -0.009 0.000 0.184 382 N C 1.773 177.174 175.510 -0.182 0.000 1.018 382 N CA 1.396 54.331 53.050 -0.193 0.000 0.858 382 N CB -0.115 38.283 38.487 -0.149 0.000 0.989 382 N HN 0.440 nan 8.380 nan 0.000 0.426 383 I N 0.185 120.633 120.570 -0.204 0.000 2.277 383 I HA -0.165 3.999 4.170 -0.009 0.000 0.243 383 I C 1.379 177.348 176.117 -0.245 0.000 1.094 383 I CA 0.738 61.923 61.300 -0.191 0.000 1.393 383 I CB 0.001 37.895 38.000 -0.177 0.000 1.078 383 I HN -0.015 nan 8.210 nan 0.000 0.417 384 L N 0.314 121.338 121.223 -0.333 0.000 2.270 384 L HA 0.041 4.376 4.340 -0.009 0.000 0.210 384 L C 0.768 177.467 176.870 -0.284 0.000 1.104 384 L CA 0.743 55.337 54.840 -0.410 0.000 0.804 384 L CB -0.675 41.024 42.059 -0.600 0.000 0.937 384 L HN 0.118 nan 8.230 nan 0.000 0.450 385 K N -0.230 120.023 120.400 -0.246 0.000 3.257 385 K HA -0.150 4.164 4.320 -0.009 0.000 0.270 385 K C -2.212 174.283 176.600 -0.175 0.000 0.984 385 K CA 0.079 56.252 56.287 -0.190 0.000 0.739 385 K CB -1.610 30.805 32.500 -0.142 0.000 1.351 385 K HN 0.291 nan 8.250 nan 0.000 0.463 386 P HA -0.020 nan 4.420 nan 0.000 0.272 386 P C 0.576 177.784 177.300 -0.153 0.000 1.223 386 P CA 0.034 63.040 63.100 -0.156 0.000 0.784 386 P CB 1.361 32.959 31.700 -0.170 0.000 0.923 387 S N 0.082 115.696 115.700 -0.143 0.000 2.486 387 S HA 0.100 4.564 4.470 -0.009 0.000 0.220 387 S C 0.636 175.119 174.600 -0.194 0.000 1.011 387 S CA 0.313 58.408 58.200 -0.176 0.000 0.921 387 S CB -0.322 62.742 63.200 -0.227 0.000 0.785 387 S HN 0.511 nan 8.310 nan 0.000 0.517 388 T N 1.883 116.324 114.554 -0.188 0.000 2.886 388 T HA 0.675 5.020 4.350 -0.009 0.000 0.292 388 T C -1.632 172.947 174.700 -0.202 0.000 1.012 388 T CA -0.361 61.608 62.100 -0.220 0.000 0.982 388 T CB 1.823 70.532 68.868 -0.265 0.000 1.018 388 T HN 0.148 nan 8.240 nan 0.000 0.451 389 I N 3.137 123.592 120.570 -0.192 0.000 2.447 389 I HA 0.543 4.708 4.170 -0.009 0.000 0.287 389 I C -1.187 174.933 176.117 0.005 0.000 1.023 389 I CA -0.728 60.507 61.300 -0.108 0.000 1.083 389 I CB 1.250 39.111 38.000 -0.232 0.000 1.245 389 I HN 0.590 nan 8.210 nan 0.000 0.434 390 I N 6.689 127.276 120.570 0.028 0.000 2.410 390 I HA 0.455 4.619 4.170 -0.009 0.000 0.286 390 I C 0.450 176.732 176.117 0.275 0.000 1.009 390 I CA -0.596 60.752 61.300 0.080 0.000 1.111 390 I CB 1.733 39.506 38.000 -0.378 0.000 1.262 390 I HN 0.662 nan 8.210 nan 0.000 0.443 391 G N 5.566 114.499 108.800 0.221 0.000 2.350 391 G HA2 0.491 4.446 3.960 -0.009 0.000 0.306 391 G HA3 0.491 4.446 3.960 -0.009 0.000 0.306 391 G C 0.023 174.873 174.900 -0.084 0.000 1.094 391 G CA -0.250 44.714 45.100 -0.228 0.000 0.953 391 G HN 0.556 nan 8.290 nan 0.000 0.420 392 V N 0.159 120.072 119.914 -0.002 0.000 2.637 392 V HA 0.630 4.744 4.120 -0.009 0.000 0.296 392 V C 0.656 176.761 176.094 0.018 0.000 1.118 392 V CA -0.034 62.293 62.300 0.044 0.000 1.230 392 V CB 0.265 32.183 31.823 0.158 0.000 1.360 392 V HN 0.770 nan 8.190 nan 0.000 0.620 393 A N 0.385 123.175 122.820 -0.050 0.000 2.382 393 A HA 0.641 4.955 4.320 -0.009 0.000 0.228 393 A C 1.939 179.495 177.584 -0.046 0.000 1.217 393 A CA 0.503 52.516 52.037 -0.040 0.000 0.923 393 A CB -0.113 18.850 19.000 -0.062 0.000 0.979 393 A HN 2.015 nan 8.150 nan 0.000 0.515 394 G N -0.757 108.009 108.800 -0.057 0.000 2.379 394 G HA2 -0.013 3.941 3.960 -0.009 0.000 0.297 394 G HA3 -0.013 3.941 3.960 -0.009 0.000 0.297 394 G C 0.639 175.509 174.900 -0.051 0.000 1.004 394 G CA 0.536 45.607 45.100 -0.049 0.000 0.921 394 G HN 1.616 nan 8.290 nan 0.000 0.511 395 A N -0.834 121.948 122.820 -0.065 0.000 2.610 395 A HA 0.775 5.090 4.320 -0.009 0.000 0.291 395 A C 1.560 179.114 177.584 -0.050 0.000 1.116 395 A CA 1.202 53.208 52.037 -0.052 0.000 0.963 395 A CB 0.107 19.078 19.000 -0.048 0.000 1.220 395 A HN 2.543 nan 8.150 nan 0.000 0.530 396 G N -0.101 108.665 108.800 -0.056 0.000 2.582 396 G HA2 -0.103 3.851 3.960 -0.009 0.000 0.222 396 G HA3 -0.103 3.851 3.960 -0.009 0.000 0.222 396 G C -0.450 174.415 174.900 -0.058 0.000 1.311 396 G CA -0.927 44.149 45.100 -0.040 0.000 0.915 396 G HN 0.275 nan 8.290 nan 0.000 0.528 397 R N 0.575 121.060 120.500 -0.024 0.000 4.886 397 R HA 0.142 4.476 4.340 -0.009 0.000 0.181 397 R C 1.598 177.898 176.300 -0.001 0.000 1.989 397 R CA -0.313 55.780 56.100 -0.012 0.000 1.623 397 R CB -0.935 29.375 30.300 0.018 0.000 1.383 397 R HN 0.344 nan 8.270 nan 0.000 0.847 398 L N -0.165 121.024 121.223 -0.057 0.000 2.376 398 L HA 0.039 4.373 4.340 -0.009 0.000 0.219 398 L C 0.905 177.887 176.870 0.188 0.000 1.133 398 L CA 0.935 55.776 54.840 0.001 0.000 0.816 398 L CB -0.496 41.508 42.059 -0.092 0.000 0.933 398 L HN 0.276 nan 8.230 nan 0.000 0.449 399 F N 1.125 121.053 119.950 -0.037 0.000 2.541 399 F HA 0.107 4.629 4.527 -0.009 0.000 0.351 399 F C 1.183 176.991 175.800 0.012 0.000 1.209 399 F CA -0.982 57.024 58.000 0.009 0.000 1.277 399 F CB -0.097 38.916 39.000 0.021 0.000 1.632 399 F HN 0.031 nan 8.300 nan 0.000 0.619 400 T N -0.814 113.854 114.554 0.190 0.000 2.795 400 T HA 0.031 4.375 4.350 -0.009 0.000 0.314 400 T C -1.715 173.017 174.700 0.053 0.000 1.069 400 T CA -1.361 60.795 62.100 0.094 0.000 1.071 400 T CB 1.084 69.994 68.868 0.071 0.000 0.988 400 T HN 0.132 nan 8.240 nan 0.000 0.543 401 P HA -0.096 nan 4.420 nan 0.000 0.216 401 P C 1.141 178.431 177.300 -0.017 0.000 1.150 401 P CA 1.057 64.152 63.100 -0.008 0.000 0.843 401 P CB 0.001 31.694 31.700 -0.012 0.000 0.787 402 D N -1.300 119.095 120.400 -0.008 0.000 2.178 402 D HA -0.082 4.553 4.640 -0.009 0.000 0.202 402 D C 1.983 178.259 176.300 -0.039 0.000 0.974 402 D CA 0.854 54.841 54.000 -0.023 0.000 0.841 402 D CB -0.529 40.262 40.800 -0.016 0.000 0.953 402 D HN -0.001 nan 8.370 nan 0.000 0.478 403 V N 1.236 121.138 119.914 -0.019 0.000 2.307 403 V HA -0.197 3.918 4.120 -0.009 0.000 0.245 403 V C 2.524 178.556 176.094 -0.102 0.000 1.045 403 V CA 1.035 63.306 62.300 -0.048 0.000 1.024 403 V CB -0.265 31.586 31.823 0.046 0.000 0.651 403 V HN 0.175 nan 8.190 nan 0.000 0.449 404 I N -0.468 120.058 120.570 -0.073 0.000 2.179 404 I HA -0.251 3.913 4.170 -0.009 0.000 0.242 404 I C 2.767 178.827 176.117 -0.094 0.000 1.088 404 I CA 1.612 62.855 61.300 -0.094 0.000 1.357 404 I CB -0.500 37.459 38.000 -0.069 0.000 1.051 404 I HN 0.220 nan 8.210 nan 0.000 0.409 405 R N 0.829 121.284 120.500 -0.075 0.000 2.091 405 R HA -0.157 4.177 4.340 -0.009 0.000 0.238 405 R C 2.474 178.725 176.300 -0.082 0.000 1.136 405 R CA 1.522 57.580 56.100 -0.070 0.000 0.959 405 R CB -0.526 29.741 30.300 -0.055 0.000 0.856 405 R HN 0.388 nan 8.270 nan 0.000 0.437 406 A N 1.122 123.885 122.820 -0.096 0.000 1.908 406 A HA -0.170 4.144 4.320 -0.009 0.000 0.218 406 A C 2.155 179.662 177.584 -0.128 0.000 1.181 406 A CA 1.323 53.292 52.037 -0.113 0.000 0.627 406 A CB -0.324 18.593 19.000 -0.137 0.000 0.818 406 A HN 0.118 nan 8.150 nan 0.000 0.445 407 M N -0.508 119.005 119.600 -0.144 0.000 2.159 407 M HA -0.107 4.368 4.480 -0.009 0.000 0.263 407 M C 2.389 178.621 176.300 -0.114 0.000 1.063 407 M CA 1.555 56.766 55.300 -0.148 0.000 1.110 407 M CB -1.348 31.151 32.600 -0.169 0.000 1.374 407 M HN 0.506 nan 8.290 nan 0.000 0.411 408 A N -1.417 121.345 122.820 -0.097 0.000 2.016 408 A HA -0.051 4.263 4.320 -0.009 0.000 0.217 408 A C 2.411 179.955 177.584 -0.067 0.000 1.162 408 A CA 1.753 53.744 52.037 -0.077 0.000 0.662 408 A CB -0.512 18.446 19.000 -0.070 0.000 0.812 408 A HN 0.473 nan 8.150 nan 0.000 0.450 409 S N -0.865 114.792 115.700 -0.072 0.000 2.458 409 S HA 0.090 4.554 4.470 -0.009 0.000 0.223 409 S C 1.718 176.278 174.600 -0.068 0.000 1.019 409 S CA 0.684 58.846 58.200 -0.063 0.000 0.937 409 S CB -0.354 62.809 63.200 -0.063 0.000 0.788 409 S HN 0.481 nan 8.310 nan 0.000 0.511 410 I N 1.230 121.750 120.570 -0.084 0.000 2.703 410 I HA 0.105 4.270 4.170 -0.009 0.000 0.259 410 I C 0.195 176.263 176.117 -0.082 0.000 1.151 410 I CA 0.355 61.602 61.300 -0.088 0.000 1.470 410 I CB 0.037 37.968 38.000 -0.114 0.000 1.112 410 I HN 0.209 nan 8.210 nan 0.000 0.437 411 N N 0.517 119.168 118.700 -0.083 0.000 2.272 411 N HA 0.096 4.831 4.740 -0.009 0.000 0.305 411 N C 0.452 175.927 175.510 -0.058 0.000 1.103 411 N CA -0.252 52.752 53.050 -0.076 0.000 0.791 411 N CB 2.357 40.788 38.487 -0.094 0.000 1.356 411 N HN -0.090 nan 8.380 nan 0.000 0.486 412 E N 1.202 121.374 120.200 -0.047 0.000 2.072 412 E HA -0.030 4.314 4.350 -0.009 0.000 0.190 412 E C -0.280 176.305 176.600 -0.025 0.000 0.982 412 E CA 1.541 57.923 56.400 -0.030 0.000 0.803 412 E CB 0.377 30.065 29.700 -0.021 0.000 0.755 412 E HN 0.301 nan 8.360 nan 0.000 0.453 413 R N 1.240 121.721 120.500 -0.032 0.000 2.585 413 R HA 0.319 4.653 4.340 -0.009 0.000 0.278 413 R C -2.510 173.764 176.300 -0.043 0.000 1.663 413 R CA -2.147 53.940 56.100 -0.021 0.000 1.592 413 R CB 0.818 31.117 30.300 -0.002 0.000 1.200 413 R HN 0.222 nan 8.270 nan 0.000 0.611 414 P HA 0.103 nan 4.420 nan 0.000 0.271 414 P C -0.093 177.178 177.300 -0.049 0.000 1.216 414 P CA -0.224 62.830 63.100 -0.076 0.000 0.776 414 P CB 1.373 33.019 31.700 -0.089 0.000 0.881 415 V N 5.253 125.118 119.914 -0.082 0.000 2.350 415 V HA 0.314 4.429 4.120 -0.009 0.000 0.276 415 V C 0.566 176.636 176.094 -0.040 0.000 1.028 415 V CA -0.286 61.978 62.300 -0.060 0.000 0.860 415 V CB 0.512 32.222 31.823 -0.189 0.000 0.990 415 V HN 0.389 nan 8.190 nan 0.000 0.453 416 I N 5.673 126.328 120.570 0.141 0.000 2.439 416 I HA 0.463 4.627 4.170 -0.009 0.000 0.285 416 I C -1.159 175.254 176.117 0.494 0.000 1.021 416 I CA -0.273 61.170 61.300 0.239 0.000 1.091 416 I CB 1.710 39.842 38.000 0.220 0.000 1.242 416 I HN 0.345 nan 8.210 nan 0.000 0.439 417 F N 4.798 124.804 119.950 0.094 0.000 2.427 417 F HA 0.574 5.096 4.527 -0.010 0.000 0.348 417 F C 0.414 176.255 175.800 0.068 0.000 1.125 417 F CA -1.435 56.543 58.000 -0.038 0.000 0.989 417 F CB 1.934 40.922 39.000 -0.020 0.000 1.165 417 F HN 0.416 nan 8.300 nan 0.000 0.442 418 A N 5.798 128.642 122.820 0.041 0.000 2.654 418 A HA 0.548 4.863 4.320 -0.009 0.000 0.345 418 A C 0.436 178.000 177.584 -0.035 0.000 1.368 418 A CA -0.304 51.736 52.037 0.004 0.000 0.895 418 A CB -0.240 18.868 19.000 0.179 0.000 1.143 418 A HN 0.842 nan 8.150 nan 0.000 0.490 419 L N 0.882 122.089 121.223 -0.027 0.000 2.509 419 L HA 0.065 4.399 4.340 -0.009 0.000 0.222 419 L C 0.910 177.768 176.870 -0.020 0.000 1.123 419 L CA 0.119 54.950 54.840 -0.015 0.000 0.856 419 L CB -0.177 41.911 42.059 0.048 0.000 0.985 419 L HN 0.500 nan 8.230 nan 0.000 0.456 420 S N 1.289 116.963 115.700 -0.042 0.000 2.549 420 S HA 0.122 4.587 4.470 -0.009 0.000 0.286 420 S C 0.140 174.712 174.600 -0.046 0.000 1.314 420 S CA -0.157 58.016 58.200 -0.045 0.000 1.062 420 S CB 0.227 63.385 63.200 -0.069 0.000 0.865 420 S HN 0.265 nan 8.310 nan 0.000 0.498 421 N N 3.263 121.928 118.700 -0.058 0.000 2.335 421 N HA 0.522 5.256 4.740 -0.009 0.000 0.304 421 N C -2.616 172.846 175.510 -0.081 0.000 1.135 421 N CA -1.525 51.472 53.050 -0.087 0.000 0.817 421 N CB 1.627 40.040 38.487 -0.123 0.000 1.294 421 N HN 0.297 nan 8.380 nan 0.000 0.497 422 P HA 0.165 nan 4.420 nan 0.000 0.302 422 P C 0.501 177.747 177.300 -0.090 0.000 1.307 422 P CA -0.060 62.973 63.100 -0.112 0.000 0.754 422 P CB 0.454 32.088 31.700 -0.109 0.000 1.298 423 T N 0.165 114.649 114.554 -0.116 0.000 2.649 423 T HA -0.257 4.088 4.350 -0.009 0.000 0.268 423 T C 1.896 176.600 174.700 0.005 0.000 1.036 423 T CA 2.619 64.660 62.100 -0.098 0.000 1.157 423 T CB -1.273 67.504 68.868 -0.151 0.000 0.861 423 T HN 0.552 nan 8.240 nan 0.000 0.445 424 A N 0.903 123.719 122.820 -0.007 0.000 2.125 424 A HA -0.082 4.232 4.320 -0.009 0.000 0.219 424 A C 2.245 179.833 177.584 0.006 0.000 1.156 424 A CA 0.982 53.027 52.037 0.013 0.000 0.671 424 A CB -0.286 18.712 19.000 -0.002 0.000 0.794 424 A HN 0.365 nan 8.150 nan 0.000 0.459 425 Q N -0.488 119.305 119.800 -0.012 0.000 2.392 425 Q HA 0.302 4.637 4.340 -0.009 0.000 0.203 425 Q C 0.813 176.796 176.000 -0.028 0.000 0.917 425 Q CA 0.595 56.383 55.803 -0.026 0.000 0.939 425 Q CB -0.464 28.250 28.738 -0.040 0.000 1.063 425 Q HN 0.590 nan 8.270 nan 0.000 0.516 426 A N 1.230 124.058 122.820 0.014 0.000 2.498 426 A HA 0.022 4.337 4.320 -0.009 0.000 0.239 426 A C 0.835 178.409 177.584 -0.016 0.000 1.068 426 A CA -0.057 52.005 52.037 0.042 0.000 0.766 426 A CB 0.381 19.511 19.000 0.216 0.000 1.003 426 A HN 0.056 nan 8.150 nan 0.000 0.497 427 E N -0.062 120.049 120.200 -0.147 0.000 2.204 427 E HA -0.025 4.319 4.350 -0.009 0.000 0.195 427 E C 0.639 177.194 176.600 -0.074 0.000 0.990 427 E CA 1.637 57.848 56.400 -0.315 0.000 0.821 427 E CB -0.392 28.683 29.700 -1.041 0.000 0.750 427 E HN 0.935 nan 8.360 nan 0.000 0.477 428 C N -3.182 116.151 119.300 0.056 0.000 3.231 428 C HA 0.627 5.081 4.460 -0.009 0.000 0.343 428 C C -0.033 174.941 174.990 -0.027 0.000 1.349 428 C CA -0.700 58.355 59.018 0.062 0.000 1.209 428 C CB 0.961 28.777 27.740 0.128 0.000 1.475 428 C HN 0.243 nan 8.230 nan 0.000 0.460 429 T N -0.574 113.801 114.554 -0.298 0.000 2.912 429 T HA 0.668 5.012 4.350 -0.009 0.000 0.280 429 T C 1.197 175.217 174.700 -1.133 0.000 0.989 429 T CA 0.206 61.772 62.100 -0.891 0.000 0.995 429 T CB 1.415 69.900 68.868 -0.639 0.000 1.077 429 T HN 2.135 nan 8.240 nan 0.000 0.531 430 A N 0.418 122.334 122.820 -1.506 0.000 1.902 430 A HA -0.055 4.260 4.320 -0.009 0.000 0.217 430 A C 2.325 179.493 177.584 -0.694 0.000 1.181 430 A CA 1.285 52.566 52.037 -1.260 0.000 0.623 430 A CB -1.033 17.700 19.000 -0.444 0.000 0.818 430 A HN 0.918 nan 8.150 nan 0.000 0.443 431 E N 0.125 120.072 120.200 -0.421 0.000 2.049 431 E HA -0.238 4.106 4.350 -0.009 0.000 0.198 431 E C 1.974 178.439 176.600 -0.225 0.000 1.007 431 E CA 1.842 58.125 56.400 -0.195 0.000 0.809 431 E CB -0.332 29.286 29.700 -0.136 0.000 0.749 431 E HN 0.779 nan 8.360 nan 0.000 0.450 432 E N 0.109 120.131 120.200 -0.297 0.000 2.051 432 E HA -0.172 4.173 4.350 -0.009 0.000 0.192 432 E C 2.042 178.475 176.600 -0.278 0.000 0.991 432 E CA 1.077 57.338 56.400 -0.231 0.000 0.799 432 E CB -0.152 29.433 29.700 -0.192 0.000 0.748 432 E HN 0.243 nan 8.360 nan 0.000 0.449 433 A N 0.719 123.249 122.820 -0.483 0.000 1.858 433 A HA -0.198 4.116 4.320 -0.009 0.000 0.216 433 A C 1.973 179.283 177.584 -0.456 0.000 1.190 433 A CA 1.393 53.117 52.037 -0.522 0.000 0.617 433 A CB -1.022 17.438 19.000 -0.899 0.000 0.827 433 A HN 0.308 nan 8.150 nan 0.000 0.443 434 Y N 0.254 120.325 120.300 -0.382 0.000 2.200 434 Y HA -0.181 4.364 4.550 -0.009 0.000 0.290 434 Y C 3.062 178.798 175.900 -0.273 0.000 1.137 434 Y CA 1.505 59.367 58.100 -0.396 0.000 1.163 434 Y CB -0.549 37.657 38.460 -0.423 0.000 0.988 434 Y HN 0.284 nan 8.280 nan 0.000 0.518 435 T N 0.573 115.101 114.554 -0.043 0.000 2.701 435 T HA -0.146 4.199 4.350 -0.009 0.000 0.263 435 T C 1.854 176.522 174.700 -0.054 0.000 1.040 435 T CA 1.242 63.322 62.100 -0.033 0.000 1.147 435 T CB -0.552 68.297 68.868 -0.031 0.000 0.865 435 T HN 0.218 nan 8.240 nan 0.000 0.426 436 L N 1.522 122.696 121.223 -0.082 0.000 2.362 436 L HA -0.020 4.314 4.340 -0.009 0.000 0.219 436 L C 2.355 179.181 176.870 -0.074 0.000 1.134 436 L CA 1.144 55.941 54.840 -0.073 0.000 0.807 436 L CB -0.758 41.253 42.059 -0.080 0.000 0.927 436 L HN 0.436 nan 8.230 nan 0.000 0.447 437 T N -4.885 109.616 114.554 -0.089 0.000 3.134 437 T HA 0.166 4.511 4.350 -0.009 0.000 0.260 437 T C 0.534 175.197 174.700 -0.061 0.000 1.027 437 T CA -0.353 61.699 62.100 -0.080 0.000 0.913 437 T CB 0.045 68.854 68.868 -0.098 0.000 1.046 437 T HN 0.337 nan 8.240 nan 0.000 0.553 438 E N 0.636 120.808 120.200 -0.047 0.000 2.539 438 E HA -0.210 4.135 4.350 -0.009 0.000 0.253 438 E C 1.007 177.595 176.600 -0.020 0.000 1.145 438 E CA 0.439 56.829 56.400 -0.017 0.000 0.738 438 E CB -1.974 27.723 29.700 -0.004 0.000 1.308 438 E HN 0.945 nan 8.360 nan 0.000 0.409 439 G N -0.210 108.518 108.800 -0.120 0.000 2.160 439 G HA2 -0.406 3.548 3.960 -0.009 0.000 0.251 439 G HA3 -0.406 3.548 3.960 -0.009 0.000 0.251 439 G C 0.671 175.463 174.900 -0.180 0.000 1.008 439 G CA 0.671 45.556 45.100 -0.359 0.000 0.724 439 G HN 0.404 nan 8.290 nan 0.000 0.514 440 R N -0.679 119.777 120.500 -0.075 0.000 2.290 440 R HA 0.203 4.537 4.340 -0.009 0.000 0.197 440 R C 2.042 178.340 176.300 -0.003 0.000 0.913 440 R CA 0.669 56.764 56.100 -0.009 0.000 1.040 440 R CB -0.038 30.257 30.300 -0.008 0.000 0.992 440 R HN 0.781 nan 8.270 nan 0.000 0.500 441 C N -0.088 119.195 119.300 -0.029 0.000 2.595 441 C HA 0.487 4.941 4.460 -0.009 0.000 0.384 441 C C 0.432 175.484 174.990 0.104 0.000 1.289 441 C CA -1.164 57.856 59.018 0.004 0.000 2.372 441 C CB -0.017 27.687 27.740 -0.060 0.000 2.593 441 C HN 0.204 nan 8.230 nan 0.000 0.639 442 L N 2.682 123.986 121.223 0.136 0.000 2.295 442 L HA 0.487 4.821 4.340 -0.009 0.000 0.281 442 L C -0.384 176.663 176.870 0.294 0.000 1.018 442 L CA -0.079 54.895 54.840 0.224 0.000 0.841 442 L CB 0.640 42.801 42.059 0.170 0.000 1.218 442 L HN 0.802 nan 8.230 nan 0.000 0.424 443 F N 3.570 123.581 119.950 0.103 0.000 2.492 443 F HA 0.840 5.361 4.527 -0.009 0.000 0.327 443 F C -0.329 175.492 175.800 0.035 0.000 1.079 443 F CA -0.452 57.555 58.000 0.012 0.000 0.967 443 F CB 1.704 40.465 39.000 -0.398 0.000 1.169 443 F HN 0.415 nan 8.300 nan 0.000 0.472 444 A N 2.838 124.955 122.820 -1.173 0.000 2.574 444 A HA 0.729 5.044 4.320 -0.009 0.000 0.297 444 A C -1.404 175.427 177.584 -1.254 0.000 1.062 444 A CA -0.168 51.268 52.037 -1.002 0.000 0.686 444 A CB 1.304 19.693 19.000 -1.019 0.000 1.285 444 A HN 1.125 nan 8.150 nan 0.000 0.403 445 S N -0.148 115.202 115.700 -0.584 0.000 2.627 445 S HA 0.731 5.196 4.470 -0.009 0.000 0.283 445 S C 0.793 175.321 174.600 -0.120 0.000 1.127 445 S CA -0.052 58.004 58.200 -0.241 0.000 0.863 445 S CB 1.368 64.733 63.200 0.275 0.000 1.121 445 S HN 1.770 nan 8.310 nan 0.000 0.479 446 G N 0.535 109.297 108.800 -0.064 0.000 2.426 446 G HA2 0.212 4.166 3.960 -0.009 0.000 0.214 446 G HA3 0.212 4.166 3.960 -0.009 0.000 0.214 446 G C 0.330 175.187 174.900 -0.072 0.000 1.156 446 G CA 0.153 45.217 45.100 -0.059 0.000 0.802 446 G HN 0.685 nan 8.290 nan 0.000 0.534 447 S N 1.583 117.218 115.700 -0.110 0.000 2.578 447 S HA 0.500 4.965 4.470 -0.009 0.000 0.283 447 S C -2.476 171.941 174.600 -0.305 0.000 1.195 447 S CA -0.985 57.086 58.200 -0.216 0.000 1.050 447 S CB 2.210 65.240 63.200 -0.283 0.000 1.012 447 S HN 0.103 nan 8.310 nan 0.000 0.511 448 P HA 0.246 nan 4.420 nan 0.000 0.271 448 P C -1.243 175.846 177.300 -0.352 0.000 1.216 448 P CA 0.073 63.072 63.100 -0.169 0.000 0.771 448 P CB 0.150 31.816 31.700 -0.056 0.000 0.864 449 F N 0.849 120.884 119.950 0.142 0.000 2.565 449 F HA 0.493 5.015 4.527 -0.009 0.000 0.313 449 F C 1.218 177.103 175.800 0.142 0.000 1.091 449 F CA -0.688 57.397 58.000 0.142 0.000 0.915 449 F CB 2.133 41.242 39.000 0.183 0.000 1.208 449 F HN 0.308 nan 8.300 nan 0.000 0.453 450 G N 1.711 110.701 108.800 0.317 0.000 2.616 450 G HA2 0.468 4.423 3.960 -0.009 0.000 0.268 450 G HA3 0.468 4.423 3.960 -0.009 0.000 0.268 450 G C -2.615 172.415 174.900 0.216 0.000 1.213 450 G CA -1.231 43.997 45.100 0.214 0.000 0.926 450 G HN 0.333 nan 8.290 nan 0.000 0.523 451 P HA 0.198 nan 4.420 nan 0.000 0.269 451 P C -0.653 176.716 177.300 0.116 0.000 1.215 451 P CA -0.159 63.020 63.100 0.133 0.000 0.780 451 P CB 1.224 32.971 31.700 0.078 0.000 0.898 452 V N 2.791 122.769 119.914 0.107 0.000 2.448 452 V HA 0.347 4.461 4.120 -0.009 0.000 0.295 452 V C 0.401 176.546 176.094 0.085 0.000 1.025 452 V CA -0.536 61.828 62.300 0.107 0.000 0.859 452 V CB 1.435 33.364 31.823 0.176 0.000 0.988 452 V HN 0.505 nan 8.190 nan 0.000 0.431 453 K N 4.952 125.391 120.400 0.065 0.000 2.265 453 K HA 0.660 4.974 4.320 -0.009 0.000 0.267 453 K C -0.927 175.713 176.600 0.067 0.000 0.994 453 K CA -0.544 55.769 56.287 0.043 0.000 0.860 453 K CB 1.030 33.539 32.500 0.015 0.000 1.099 453 K HN 0.613 nan 8.250 nan 0.000 0.448 454 L N 2.716 123.995 121.223 0.094 0.000 2.439 454 L HA 0.222 4.556 4.340 -0.009 0.000 0.259 454 L C 1.984 178.885 176.870 0.051 0.000 1.129 454 L CA -0.543 54.352 54.840 0.092 0.000 0.803 454 L CB 1.279 43.429 42.059 0.152 0.000 1.161 454 L HN 0.879 nan 8.230 nan 0.000 0.462 455 T N -2.736 111.842 114.554 0.041 0.000 2.778 455 T HA -0.230 4.114 4.350 -0.009 0.000 0.269 455 T C 1.019 175.731 174.700 0.021 0.000 1.050 455 T CA 1.598 63.713 62.100 0.025 0.000 1.137 455 T CB -0.608 68.272 68.868 0.021 0.000 0.860 455 T HN 0.811 nan 8.240 nan 0.000 0.468 456 D N 0.781 121.199 120.400 0.029 0.000 2.363 456 D HA 0.288 4.923 4.640 -0.009 0.000 0.226 456 D C 1.666 177.968 176.300 0.003 0.000 1.020 456 D CA 0.603 54.615 54.000 0.019 0.000 0.892 456 D CB -0.732 40.087 40.800 0.031 0.000 0.900 456 D HN 0.618 nan 8.370 nan 0.000 0.531 457 G N -0.089 108.711 108.800 -0.000 0.000 2.217 457 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.246 457 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.246 457 G C 0.328 175.189 174.900 -0.064 0.000 0.990 457 G CA -0.128 44.957 45.100 -0.024 0.000 0.627 457 G HN 0.445 nan 8.290 nan 0.000 0.522 458 R N 0.108 120.562 120.500 -0.077 0.000 2.442 458 R HA 0.477 4.812 4.340 -0.009 0.000 0.291 458 R C 0.069 176.183 176.300 -0.309 0.000 1.069 458 R CA -0.019 55.944 56.100 -0.228 0.000 1.022 458 R CB 1.248 31.399 30.300 -0.249 0.000 0.976 458 R HN 0.111 nan 8.270 nan 0.000 0.443 459 V N 5.131 124.787 119.914 -0.430 0.000 2.398 459 V HA 0.360 4.474 4.120 -0.009 0.000 0.286 459 V C -0.620 175.125 176.094 -0.582 0.000 1.026 459 V CA -0.523 61.574 62.300 -0.339 0.000 0.868 459 V CB 0.913 32.627 31.823 -0.181 0.000 0.982 459 V HN 0.509 nan 8.190 nan 0.000 0.443 460 F N 1.834 121.617 119.950 -0.277 0.000 2.458 460 F HA 0.511 5.032 4.527 -0.009 0.000 0.336 460 F C 0.726 176.375 175.800 -0.250 0.000 1.114 460 F CA -0.478 57.249 58.000 -0.454 0.000 0.987 460 F CB 2.044 40.293 39.000 -1.253 0.000 1.130 460 F HN 0.315 nan 8.300 nan 0.000 0.458 461 T N 5.299 119.893 114.554 0.067 0.000 2.929 461 T HA 0.270 4.614 4.350 -0.009 0.000 0.331 461 T C -2.566 172.314 174.700 0.300 0.000 1.120 461 T CA -1.448 60.750 62.100 0.162 0.000 0.973 461 T CB 0.493 69.427 68.868 0.111 0.000 1.036 461 T HN 0.222 nan 8.240 nan 0.000 0.502 462 P HA 0.214 nan 4.420 nan 0.000 0.267 462 P C 0.341 177.877 177.300 0.393 0.000 1.205 462 P CA -0.100 63.346 63.100 0.577 0.000 0.765 462 P CB 0.778 32.921 31.700 0.739 0.000 0.828 463 G N 2.466 111.465 108.800 0.332 0.000 2.476 463 G HA2 0.254 4.209 3.960 -0.009 0.000 0.286 463 G HA3 0.254 4.209 3.960 -0.009 0.000 0.286 463 G C -0.856 174.155 174.900 0.185 0.000 1.177 463 G CA -0.488 44.795 45.100 0.305 0.000 0.870 463 G HN 0.557 nan 8.290 nan 0.000 0.528 464 Q N 0.244 120.100 119.800 0.093 0.000 2.431 464 Q HA 0.415 4.749 4.340 -0.009 0.000 0.249 464 Q C 0.436 176.186 176.000 -0.416 0.000 1.025 464 Q CA -0.603 55.172 55.803 -0.047 0.000 0.835 464 Q CB 0.939 29.729 28.738 0.086 0.000 1.207 464 Q HN 0.589 nan 8.270 nan 0.000 0.490 465 G N 4.191 112.708 108.800 -0.472 0.000 3.101 465 G HA2 0.002 3.957 3.960 -0.009 0.000 0.272 465 G HA3 0.002 3.957 3.960 -0.009 0.000 0.272 465 G C -0.270 174.503 174.900 -0.212 0.000 0.801 465 G CA -0.217 44.529 45.100 -0.590 0.000 1.978 465 G HN 0.484 nan 8.290 nan 0.000 0.591 466 N N 0.968 119.608 118.700 -0.100 0.000 2.370 466 N HA 0.042 4.777 4.740 -0.009 0.000 0.303 466 N C 1.120 176.730 175.510 0.166 0.000 1.103 466 N CA -0.652 52.447 53.050 0.081 0.000 0.848 466 N CB 1.338 39.913 38.487 0.147 0.000 1.235 466 N HN 0.223 nan 8.380 nan 0.000 0.496 467 N N 1.826 120.673 118.700 0.244 0.000 2.585 467 N HA -0.143 4.592 4.740 -0.009 0.000 0.188 467 N C 1.404 177.040 175.510 0.209 0.000 1.102 467 N CA 0.510 53.745 53.050 0.308 0.000 0.920 467 N CB -0.254 38.490 38.487 0.429 0.000 0.963 467 N HN 0.277 nan 8.380 nan 0.000 0.447 468 V N -0.489 119.492 119.914 0.112 0.000 2.867 468 V HA -0.200 3.915 4.120 -0.009 0.000 0.260 468 V C 1.079 176.839 176.094 -0.556 0.000 1.099 468 V CA 1.373 63.400 62.300 -0.455 0.000 1.122 468 V CB -0.773 30.825 31.823 -0.374 0.000 0.708 468 V HN 0.330 nan 8.190 nan 0.000 0.490 469 Y N -1.077 119.071 120.300 -0.254 0.000 2.516 469 Y HA 0.039 4.583 4.550 -0.009 0.000 0.291 469 Y C 2.081 177.875 175.900 -0.177 0.000 1.131 469 Y CA 1.035 59.016 58.100 -0.198 0.000 1.281 469 Y CB 0.372 38.751 38.460 -0.135 0.000 1.013 469 Y HN 0.239 nan 8.280 nan 0.000 0.554 470 I N -1.699 118.856 120.570 -0.024 0.000 3.136 470 I HA -0.122 4.042 4.170 -0.009 0.000 0.262 470 I C 2.105 178.205 176.117 -0.027 0.000 1.132 470 I CA 0.674 61.987 61.300 0.022 0.000 1.450 470 I CB -1.320 36.788 38.000 0.180 0.000 1.315 470 I HN 0.172 nan 8.210 nan 0.000 0.460 471 F N 2.159 122.179 119.950 0.117 0.000 2.202 471 F HA 0.027 4.549 4.527 -0.008 0.000 0.301 471 F C -0.790 174.938 175.800 -0.121 0.000 1.082 471 F CA 0.682 58.748 58.000 0.110 0.000 1.313 471 F CB -2.774 36.431 39.000 0.342 0.000 1.024 471 F HN 0.070 nan 8.300 nan 0.000 0.495 472 P HA -0.021 nan 4.420 nan 0.000 0.214 472 P C 2.113 179.249 177.300 -0.274 0.000 1.162 472 P CA 2.348 65.213 63.100 -0.392 0.000 0.879 472 P CB -0.413 31.022 31.700 -0.442 0.000 0.786 473 G N -0.449 108.227 108.800 -0.207 0.000 2.402 473 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.216 473 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.216 473 G C 1.601 176.420 174.900 -0.135 0.000 1.162 473 G CA 0.625 45.642 45.100 -0.139 0.000 0.777 473 G HN 0.137 nan 8.290 nan 0.000 0.539 474 V N 1.482 121.302 119.914 -0.157 0.000 2.427 474 V HA -0.092 4.022 4.120 -0.009 0.000 0.248 474 V C 3.290 179.286 176.094 -0.163 0.000 1.051 474 V CA 1.883 64.057 62.300 -0.210 0.000 1.048 474 V CB -0.738 30.879 31.823 -0.344 0.000 0.666 474 V HN 0.465 nan 8.190 nan 0.000 0.456 475 A N 0.006 122.738 122.820 -0.147 0.000 1.877 475 A HA -0.195 4.119 4.320 -0.009 0.000 0.216 475 A C 2.167 179.700 177.584 -0.085 0.000 1.186 475 A CA 2.049 54.020 52.037 -0.110 0.000 0.620 475 A CB -0.608 18.117 19.000 -0.458 0.000 0.822 475 A HN 0.442 nan 8.150 nan 0.000 0.443 476 L N -0.203 120.943 121.223 -0.128 0.000 2.042 476 L HA -0.100 4.235 4.340 -0.009 0.000 0.210 476 L C 2.642 179.500 176.870 -0.020 0.000 1.076 476 L CA 2.261 57.062 54.840 -0.066 0.000 0.749 476 L CB -0.786 41.226 42.059 -0.078 0.000 0.893 476 L HN 0.352 nan 8.230 nan 0.000 0.432 477 A N -1.337 121.466 122.820 -0.028 0.000 1.873 477 A HA -0.113 4.202 4.320 -0.009 0.000 0.215 477 A C 2.255 179.851 177.584 0.020 0.000 1.186 477 A CA 1.819 53.862 52.037 0.010 0.000 0.616 477 A CB -1.072 17.923 19.000 -0.008 0.000 0.823 477 A HN 0.280 nan 8.150 nan 0.000 0.442 478 V N 0.399 120.311 119.914 -0.004 0.000 2.332 478 V HA -0.286 3.828 4.120 -0.009 0.000 0.248 478 V C 2.436 178.559 176.094 0.047 0.000 1.055 478 V CA 2.124 64.435 62.300 0.019 0.000 1.038 478 V CB -0.704 31.136 31.823 0.029 0.000 0.651 478 V HN 0.567 nan 8.190 nan 0.000 0.450 479 I N -0.584 120.017 120.570 0.052 0.000 2.202 479 I HA -0.242 3.922 4.170 -0.009 0.000 0.242 479 I C 2.317 178.481 176.117 0.079 0.000 1.091 479 I CA 1.588 62.923 61.300 0.060 0.000 1.368 479 I CB -0.349 37.685 38.000 0.057 0.000 1.058 479 I HN 0.240 nan 8.210 nan 0.000 0.410 480 L N -0.165 121.113 121.223 0.091 0.000 2.131 480 L HA -0.216 4.118 4.340 -0.009 0.000 0.210 480 L C 2.301 179.305 176.870 0.223 0.000 1.092 480 L CA 0.981 55.920 54.840 0.165 0.000 0.759 480 L CB -0.497 41.658 42.059 0.160 0.000 0.903 480 L HN 0.417 nan 8.230 nan 0.000 0.435 481 C N -0.409 118.971 119.300 0.133 0.000 2.618 481 C HA 0.099 4.554 4.460 -0.009 0.000 0.264 481 C C 1.192 176.220 174.990 0.064 0.000 1.334 481 C CA -0.229 58.815 59.018 0.043 0.000 1.731 481 C CB -1.699 25.986 27.740 -0.091 0.000 1.852 481 C HN 0.639 nan 8.230 nan 0.000 0.566 482 N N 0.133 118.889 118.700 0.094 0.000 2.725 482 N HA -0.147 4.587 4.740 -0.009 0.000 0.249 482 N C -0.328 175.244 175.510 0.104 0.000 1.103 482 N CA 0.316 53.423 53.050 0.095 0.000 0.707 482 N CB -0.964 37.600 38.487 0.130 0.000 1.043 482 N HN 0.467 nan 8.380 nan 0.000 0.553 483 T N -0.216 114.388 114.554 0.083 0.000 2.940 483 T HA 0.035 4.379 4.350 -0.009 0.000 0.309 483 T C 1.543 176.234 174.700 -0.014 0.000 1.056 483 T CA 0.188 62.341 62.100 0.090 0.000 1.137 483 T CB 0.989 69.889 68.868 0.055 0.000 0.976 483 T HN 0.219 nan 8.240 nan 0.000 0.547 484 R N 0.781 121.218 120.500 -0.106 0.000 2.128 484 R HA 0.144 4.479 4.340 -0.009 0.000 0.211 484 R C 0.115 176.020 176.300 -0.658 0.000 1.067 484 R CA 0.626 56.468 56.100 -0.431 0.000 1.010 484 R CB 0.252 30.189 30.300 -0.605 0.000 0.922 484 R HN 0.691 nan 8.270 nan 0.000 0.457 485 H N -1.189 117.936 119.070 0.092 0.000 2.961 485 H HA 0.413 4.962 4.556 -0.012 0.000 0.371 485 H C -1.131 174.279 175.328 0.136 0.000 1.190 485 H CA -0.772 55.349 56.048 0.121 0.000 1.138 485 H CB 2.266 32.088 29.762 0.100 0.000 1.816 485 H HN -0.120 nan 8.280 nan 0.000 0.551 486 I N 2.372 123.120 120.570 0.296 0.000 2.354 486 I HA 0.249 4.413 4.170 -0.009 0.000 0.286 486 I C 0.142 176.419 176.117 0.267 0.000 1.007 486 I CA -0.607 60.829 61.300 0.228 0.000 1.167 486 I CB 1.240 39.375 38.000 0.225 0.000 1.320 486 I HN 0.583 nan 8.210 nan 0.000 0.458 487 S N 3.016 118.846 115.700 0.218 0.000 2.645 487 S HA 0.234 4.698 4.470 -0.009 0.000 0.266 487 S C 0.674 175.443 174.600 0.281 0.000 1.258 487 S CA -0.669 57.666 58.200 0.226 0.000 0.990 487 S CB 1.530 64.848 63.200 0.196 0.000 0.967 487 S HN 0.548 nan 8.310 nan 0.000 0.556 488 D N 1.207 121.767 120.400 0.268 0.000 2.178 488 D HA -0.094 4.541 4.640 -0.009 0.000 0.202 488 D C 2.218 178.661 176.300 0.239 0.000 0.974 488 D CA 1.679 55.864 54.000 0.310 0.000 0.841 488 D CB -0.514 40.407 40.800 0.202 0.000 0.953 488 D HN 0.732 nan 8.370 nan 0.000 0.478 489 S N 0.193 115.983 115.700 0.149 0.000 2.419 489 S HA -0.113 4.352 4.470 -0.009 0.000 0.233 489 S C 2.192 176.693 174.600 -0.166 0.000 1.016 489 S CA 0.613 58.835 58.200 0.037 0.000 0.974 489 S CB -0.543 62.735 63.200 0.129 0.000 0.786 489 S HN 0.061 nan 8.310 nan 0.000 0.492 490 V N 0.719 120.571 119.914 -0.103 0.000 2.427 490 V HA -0.073 4.042 4.120 -0.009 0.000 0.248 490 V C 2.107 177.956 176.094 -0.408 0.000 1.051 490 V CA 1.723 63.836 62.300 -0.313 0.000 1.048 490 V CB -0.949 30.688 31.823 -0.311 0.000 0.666 490 V HN 0.511 nan 8.190 nan 0.000 0.456 491 F N -1.018 118.877 119.950 -0.093 0.000 2.367 491 F HA -0.019 4.501 4.527 -0.011 0.000 0.298 491 F C 2.106 177.871 175.800 -0.059 0.000 1.094 491 F CA 1.011 58.971 58.000 -0.067 0.000 1.409 491 F CB -0.277 38.711 39.000 -0.019 0.000 1.064 491 F HN 0.037 nan 8.300 nan 0.000 0.528 492 L N 0.078 121.342 121.223 0.068 0.000 2.056 492 L HA -0.219 4.116 4.340 -0.009 0.000 0.207 492 L C 2.516 179.344 176.870 -0.069 0.000 1.078 492 L CA 1.617 56.468 54.840 0.018 0.000 0.749 492 L CB -0.230 41.828 42.059 -0.003 0.000 0.901 492 L HN 0.112 nan 8.230 nan 0.000 0.433 493 E N 0.208 120.279 120.200 -0.216 0.000 2.077 493 E HA -0.204 4.141 4.350 -0.009 0.000 0.193 493 E C 1.998 178.517 176.600 -0.135 0.000 0.989 493 E CA 1.616 57.863 56.400 -0.256 0.000 0.800 493 E CB -0.149 29.229 29.700 -0.537 0.000 0.746 493 E HN 0.491 nan 8.360 nan 0.000 0.452 494 A N 0.885 123.626 122.820 -0.131 0.000 1.902 494 A HA -0.092 4.223 4.320 -0.009 0.000 0.217 494 A C 2.469 180.057 177.584 0.006 0.000 1.181 494 A CA 2.230 54.226 52.037 -0.068 0.000 0.623 494 A CB -1.145 17.801 19.000 -0.090 0.000 0.818 494 A HN 0.397 nan 8.150 nan 0.000 0.443 495 A N -0.091 122.754 122.820 0.040 0.000 1.883 495 A HA -0.216 4.099 4.320 -0.009 0.000 0.217 495 A C 2.121 179.730 177.584 0.042 0.000 1.186 495 A CA 1.972 54.054 52.037 0.074 0.000 0.624 495 A CB -0.481 18.577 19.000 0.096 0.000 0.822 495 A HN 0.571 nan 8.150 nan 0.000 0.444 496 K N -0.443 119.965 120.400 0.013 0.000 2.097 496 K HA -0.005 4.309 4.320 -0.009 0.000 0.205 496 K C 2.285 178.889 176.600 0.007 0.000 1.050 496 K CA 1.022 57.313 56.287 0.006 0.000 0.938 496 K CB -0.307 32.188 32.500 -0.008 0.000 0.718 496 K HN 0.444 nan 8.250 nan 0.000 0.442 497 A N 1.456 124.276 122.820 0.000 0.000 1.930 497 A HA -0.143 4.172 4.320 -0.009 0.000 0.217 497 A C 2.086 179.683 177.584 0.021 0.000 1.175 497 A CA 1.080 53.121 52.037 0.007 0.000 0.627 497 A CB -0.429 18.569 19.000 -0.003 0.000 0.815 497 A HN 0.231 nan 8.150 nan 0.000 0.443 498 L N -0.744 120.499 121.223 0.032 0.000 2.005 498 L HA -0.077 4.258 4.340 -0.009 0.000 0.207 498 L C 2.478 179.364 176.870 0.026 0.000 1.072 498 L CA 2.900 57.769 54.840 0.048 0.000 0.744 498 L CB -1.242 40.862 42.059 0.076 0.000 0.895 498 L HN 0.323 nan 8.230 nan 0.000 0.433 499 T N -1.463 113.099 114.554 0.013 0.000 2.915 499 T HA -0.132 4.212 4.350 -0.009 0.000 0.269 499 T C 2.032 176.727 174.700 -0.009 0.000 1.071 499 T CA 1.406 63.495 62.100 -0.018 0.000 1.132 499 T CB -0.423 68.430 68.868 -0.024 0.000 0.878 499 T HN 0.715 nan 8.240 nan 0.000 0.479 500 S N 0.304 116.006 115.700 0.005 0.000 2.507 500 S HA -0.017 4.447 4.470 -0.009 0.000 0.235 500 S C 1.781 176.387 174.600 0.011 0.000 0.988 500 S CA 0.528 58.733 58.200 0.007 0.000 0.944 500 S CB -0.378 62.829 63.200 0.011 0.000 0.762 500 S HN 0.663 nan 8.310 nan 0.000 0.526 501 Q N 0.137 119.946 119.800 0.015 0.000 2.403 501 Q HA 0.333 4.668 4.340 -0.009 0.000 0.203 501 Q C -0.037 175.976 176.000 0.021 0.000 0.932 501 Q CA -0.058 55.758 55.803 0.023 0.000 0.945 501 Q CB 0.055 28.814 28.738 0.036 0.000 1.045 501 Q HN 0.543 nan 8.270 nan 0.000 0.511 502 L N 2.423 123.651 121.223 0.009 0.000 2.367 502 L HA 0.100 4.435 4.340 -0.009 0.000 0.275 502 L C 0.612 177.487 176.870 0.009 0.000 1.129 502 L CA -0.216 54.627 54.840 0.005 0.000 0.839 502 L CB 0.864 42.912 42.059 -0.018 0.000 1.133 502 L HN 0.125 nan 8.230 nan 0.000 0.453 503 T N -1.734 112.828 114.554 0.014 0.000 2.922 503 T HA 0.155 4.500 4.350 -0.009 0.000 0.285 503 T C 0.710 175.417 174.700 0.011 0.000 1.005 503 T CA -0.950 61.158 62.100 0.013 0.000 1.061 503 T CB 1.439 70.317 68.868 0.015 0.000 1.007 503 T HN 0.466 nan 8.240 nan 0.000 0.502 504 D N 1.086 121.492 120.400 0.010 0.000 2.158 504 D HA -0.097 4.537 4.640 -0.009 0.000 0.197 504 D C 1.870 178.176 176.300 0.010 0.000 0.995 504 D CA 1.399 55.404 54.000 0.010 0.000 0.846 504 D CB -0.149 40.656 40.800 0.008 0.000 0.941 504 D HN 0.744 nan 8.370 nan 0.000 0.456 505 E N 0.780 120.985 120.200 0.009 0.000 2.085 505 E HA -0.150 4.195 4.350 -0.009 0.000 0.194 505 E C 1.989 178.596 176.600 0.010 0.000 0.994 505 E CA 0.920 57.324 56.400 0.007 0.000 0.801 505 E CB -0.184 29.519 29.700 0.005 0.000 0.743 505 E HN 0.449 nan 8.360 nan 0.000 0.453 506 E N 0.147 120.357 120.200 0.017 0.000 2.150 506 E HA -0.112 4.232 4.350 -0.009 0.000 0.193 506 E C 2.045 178.661 176.600 0.028 0.000 0.985 506 E CA 0.489 56.904 56.400 0.025 0.000 0.814 506 E CB -0.075 29.643 29.700 0.031 0.000 0.752 506 E HN 0.218 nan 8.360 nan 0.000 0.466 507 L N 0.633 121.869 121.223 0.021 0.000 2.017 507 L HA -0.180 4.154 4.340 -0.009 0.000 0.208 507 L C 2.579 179.472 176.870 0.038 0.000 1.073 507 L CA 1.072 55.928 54.840 0.026 0.000 0.745 507 L CB -0.435 41.635 42.059 0.018 0.000 0.894 507 L HN 0.154 nan 8.230 nan 0.000 0.432 508 A N -1.035 121.800 122.820 0.025 0.000 2.024 508 A HA -0.267 4.047 4.320 -0.009 0.000 0.220 508 A C 2.162 179.752 177.584 0.011 0.000 1.164 508 A CA 1.496 53.545 52.037 0.020 0.000 0.643 508 A CB -0.473 18.529 19.000 0.003 0.000 0.806 508 A HN 0.501 nan 8.150 nan 0.000 0.451 509 Q N -1.889 117.918 119.800 0.011 0.000 2.488 509 Q HA 0.137 4.471 4.340 -0.009 0.000 0.211 509 Q C 1.139 177.165 176.000 0.044 0.000 0.967 509 Q CA 0.545 56.345 55.803 -0.006 0.000 0.926 509 Q CB -0.097 28.645 28.738 0.007 0.000 0.992 509 Q HN 0.918 nan 8.270 nan 0.000 0.506 510 G N 1.142 110.003 108.800 0.102 0.000 2.141 510 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.242 510 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.242 510 G C -0.170 174.842 174.900 0.186 0.000 0.982 510 G CA -0.245 44.974 45.100 0.197 0.000 0.662 510 G HN 0.201 nan 8.290 nan 0.000 0.527 511 R N -0.079 120.492 120.500 0.118 0.000 2.234 511 R HA 0.501 4.835 4.340 -0.009 0.000 0.324 511 R C 1.306 177.621 176.300 0.025 0.000 1.054 511 R CA -0.415 55.748 56.100 0.104 0.000 0.912 511 R CB 0.483 30.837 30.300 0.090 0.000 1.030 511 R HN 0.271 nan 8.270 nan 0.000 0.455 512 L N 3.194 124.391 121.223 -0.042 0.000 2.607 512 L HA 0.196 4.531 4.340 -0.009 0.000 0.228 512 L C -0.380 176.083 176.870 -0.680 0.000 1.123 512 L CA 0.311 54.961 54.840 -0.316 0.000 0.890 512 L CB 0.144 41.977 42.059 -0.376 0.000 1.103 512 L HN 0.560 nan 8.230 nan 0.000 0.468 513 Y N -1.539 118.704 120.300 -0.095 0.000 2.562 513 Y HA 0.421 4.966 4.550 -0.009 0.000 0.345 513 Y C -2.399 173.428 175.900 -0.122 0.000 1.045 513 Y CA -2.698 55.261 58.100 -0.235 0.000 1.028 513 Y CB 1.081 39.225 38.460 -0.526 0.000 1.297 513 Y HN -0.234 nan 8.280 nan 0.000 0.463 514 P HA 0.063 nan 4.420 nan 0.000 0.268 514 P C -2.584 174.850 177.300 0.223 0.000 1.208 514 P CA -0.822 62.354 63.100 0.126 0.000 0.777 514 P CB 0.058 31.841 31.700 0.139 0.000 0.875 515 P HA -0.051 nan 4.420 nan 0.000 0.265 515 P C 0.760 178.183 177.300 0.206 0.000 1.187 515 P CA 0.056 63.262 63.100 0.176 0.000 0.766 515 P CB 0.311 32.076 31.700 0.109 0.000 0.820 516 L N 4.324 125.659 121.223 0.187 0.000 2.191 516 L HA -0.141 4.194 4.340 -0.009 0.000 0.212 516 L C 2.082 178.958 176.870 0.011 0.000 1.103 516 L CA 1.884 56.768 54.840 0.073 0.000 0.769 516 L CB -1.423 40.661 42.059 0.042 0.000 0.908 516 L HN 0.427 nan 8.230 nan 0.000 0.438 517 A N -1.010 121.834 122.820 0.039 0.000 2.125 517 A HA -0.167 4.148 4.320 -0.009 0.000 0.219 517 A C 1.687 179.278 177.584 0.011 0.000 1.156 517 A CA 1.695 53.743 52.037 0.018 0.000 0.671 517 A CB -0.808 18.207 19.000 0.026 0.000 0.794 517 A HN 0.712 nan 8.150 nan 0.000 0.459 518 N N -0.927 117.792 118.700 0.032 0.000 2.238 518 N HA 0.167 4.902 4.740 -0.009 0.000 0.222 518 N C 0.980 176.502 175.510 0.020 0.000 1.133 518 N CA -0.194 52.874 53.050 0.029 0.000 0.854 518 N CB 0.249 38.768 38.487 0.053 0.000 1.041 518 N HN 0.369 nan 8.380 nan 0.000 0.510 519 I N 1.569 122.123 120.570 -0.026 0.000 2.335 519 I HA -0.310 3.855 4.170 -0.009 0.000 0.251 519 I C 1.942 178.012 176.117 -0.079 0.000 1.129 519 I CA 1.809 63.052 61.300 -0.095 0.000 1.402 519 I CB 0.111 37.965 38.000 -0.244 0.000 1.069 519 I HN 0.109 nan 8.210 nan 0.000 0.424 520 Q N 0.595 120.358 119.800 -0.062 0.000 1.993 520 Q HA -0.254 4.080 4.340 -0.009 0.000 0.202 520 Q C 2.137 178.116 176.000 -0.034 0.000 0.984 520 Q CA 2.350 58.122 55.803 -0.052 0.000 0.837 520 Q CB -0.562 28.152 28.738 -0.039 0.000 0.902 520 Q HN 0.781 nan 8.270 nan 0.000 0.423 521 E N 0.018 120.208 120.200 -0.017 0.000 2.204 521 E HA -0.129 4.215 4.350 -0.009 0.000 0.194 521 E C 1.802 178.405 176.600 0.004 0.000 0.989 521 E CA 1.269 57.665 56.400 -0.007 0.000 0.824 521 E CB -0.221 29.479 29.700 0.001 0.000 0.756 521 E HN 0.130 nan 8.360 nan 0.000 0.477 522 V N 1.235 121.161 119.914 0.019 0.000 2.358 522 V HA -0.235 3.879 4.120 -0.009 0.000 0.246 522 V C 2.403 178.510 176.094 0.022 0.000 1.047 522 V CA 1.971 64.299 62.300 0.047 0.000 1.035 522 V CB -0.365 31.528 31.823 0.117 0.000 0.658 522 V HN 0.324 nan 8.190 nan 0.000 0.452 523 S N -0.126 115.564 115.700 -0.017 0.000 2.383 523 S HA -0.089 4.375 4.470 -0.009 0.000 0.227 523 S C 1.917 176.489 174.600 -0.047 0.000 1.026 523 S CA 1.172 59.339 58.200 -0.055 0.000 0.981 523 S CB -0.216 62.917 63.200 -0.112 0.000 0.818 523 S HN 0.379 nan 8.310 nan 0.000 0.472 524 I N 2.640 123.188 120.570 -0.036 0.000 2.226 524 I HA -0.117 4.048 4.170 -0.009 0.000 0.245 524 I C 1.911 178.020 176.117 -0.013 0.000 1.100 524 I CA 1.174 62.457 61.300 -0.028 0.000 1.374 524 I CB -1.607 36.378 38.000 -0.024 0.000 1.057 524 I HN 0.244 nan 8.210 nan 0.000 0.413 525 N N 1.129 119.827 118.700 -0.003 0.000 2.166 525 N HA -0.116 4.618 4.740 -0.009 0.000 0.186 525 N C 1.982 177.496 175.510 0.007 0.000 1.019 525 N CA 1.142 54.196 53.050 0.007 0.000 0.856 525 N CB -0.291 38.204 38.487 0.014 0.000 0.993 525 N HN 0.362 nan 8.380 nan 0.000 0.426 526 I N 0.880 121.450 120.570 -0.001 0.000 2.226 526 I HA -0.231 3.933 4.170 -0.009 0.000 0.245 526 I C 2.264 178.370 176.117 -0.018 0.000 1.100 526 I CA 0.891 62.186 61.300 -0.010 0.000 1.374 526 I CB -0.297 37.692 38.000 -0.017 0.000 1.057 526 I HN 0.062 nan 8.210 nan 0.000 0.413 527 A N 1.241 124.047 122.820 -0.025 0.000 1.883 527 A HA -0.217 4.097 4.320 -0.009 0.000 0.217 527 A C 2.292 179.889 177.584 0.021 0.000 1.186 527 A CA 1.716 53.742 52.037 -0.018 0.000 0.624 527 A CB -0.900 18.084 19.000 -0.027 0.000 0.822 527 A HN 0.391 nan 8.150 nan 0.000 0.444 528 I N -1.144 119.443 120.570 0.028 0.000 2.179 528 I HA -0.254 3.910 4.170 -0.009 0.000 0.242 528 I C 2.531 178.687 176.117 0.065 0.000 1.088 528 I CA 1.764 63.096 61.300 0.053 0.000 1.357 528 I CB -0.266 37.756 38.000 0.038 0.000 1.051 528 I HN 0.167 nan 8.210 nan 0.000 0.409 529 K N 0.619 121.047 120.400 0.046 0.000 2.057 529 K HA -0.112 4.203 4.320 -0.009 0.000 0.207 529 K C 1.882 178.531 176.600 0.082 0.000 1.049 529 K CA 1.150 57.470 56.287 0.055 0.000 0.931 529 K CB -0.398 32.119 32.500 0.028 0.000 0.714 529 K HN 0.131 nan 8.250 nan 0.000 0.440 530 V N 0.578 120.524 119.914 0.053 0.000 2.453 530 V HA -0.221 3.894 4.120 -0.009 0.000 0.247 530 V C 2.284 178.458 176.094 0.133 0.000 1.048 530 V CA 2.096 64.435 62.300 0.064 0.000 1.049 530 V CB -0.926 30.878 31.823 -0.031 0.000 0.672 530 V HN 0.584 nan 8.190 nan 0.000 0.457 531 T N -1.347 113.284 114.554 0.127 0.000 2.788 531 T HA -0.223 4.122 4.350 -0.009 0.000 0.268 531 T C 1.650 176.520 174.700 0.282 0.000 1.044 531 T CA 1.687 63.903 62.100 0.193 0.000 1.139 531 T CB -0.414 68.602 68.868 0.247 0.000 0.867 531 T HN 0.578 nan 8.240 nan 0.000 0.454 532 E N -0.028 120.300 120.200 0.214 0.000 2.110 532 E HA -0.116 4.228 4.350 -0.009 0.000 0.193 532 E C 1.892 178.595 176.600 0.171 0.000 0.988 532 E CA 1.275 57.783 56.400 0.180 0.000 0.804 532 E CB -0.325 29.440 29.700 0.110 0.000 0.745 532 E HN 0.697 nan 8.360 nan 0.000 0.458 533 Y N 1.399 121.737 120.300 0.064 0.000 2.200 533 Y HA -0.149 4.395 4.550 -0.010 0.000 0.290 533 Y C 1.917 177.831 175.900 0.023 0.000 1.137 533 Y CA 1.190 59.310 58.100 0.034 0.000 1.163 533 Y CB -0.113 38.351 38.460 0.005 0.000 0.988 533 Y HN -0.072 nan 8.280 nan 0.000 0.518 534 L N -1.259 119.969 121.223 0.008 0.000 2.046 534 L HA -0.270 4.065 4.340 -0.009 0.000 0.208 534 L C 2.133 178.862 176.870 -0.235 0.000 1.077 534 L CA 1.640 56.401 54.840 -0.132 0.000 0.747 534 L CB -0.853 41.147 42.059 -0.100 0.000 0.896 534 L HN 0.242 nan 8.230 nan 0.000 0.432 535 Y N -0.238 119.984 120.300 -0.129 0.000 2.163 535 Y HA -0.209 4.337 4.550 -0.008 0.000 0.288 535 Y C 2.661 178.456 175.900 -0.174 0.000 1.136 535 Y CA 1.202 59.214 58.100 -0.147 0.000 1.147 535 Y CB -0.444 37.955 38.460 -0.101 0.000 0.987 535 Y HN 0.119 nan 8.280 nan 0.000 0.509 536 A N -0.103 122.704 122.820 -0.023 0.000 2.070 536 A HA -0.168 4.147 4.320 -0.009 0.000 0.220 536 A C 1.462 178.936 177.584 -0.183 0.000 1.159 536 A CA 1.689 53.668 52.037 -0.097 0.000 0.656 536 A CB -0.435 18.503 19.000 -0.103 0.000 0.800 536 A HN 0.466 nan 8.150 nan 0.000 0.453 537 N N -0.604 117.917 118.700 -0.297 0.000 2.328 537 N HA 0.132 4.866 4.740 -0.009 0.000 0.247 537 N C -0.693 174.703 175.510 -0.191 0.000 1.165 537 N CA -0.084 52.798 53.050 -0.280 0.000 0.873 537 N CB 0.675 38.880 38.487 -0.470 0.000 1.125 537 N HN 0.146 nan 8.380 nan 0.000 0.513 538 K N 0.124 120.409 120.400 -0.192 0.000 3.156 538 K HA -0.173 4.142 4.320 -0.009 0.000 0.266 538 K C 0.431 176.873 176.600 -0.263 0.000 0.966 538 K CA 0.636 56.782 56.287 -0.234 0.000 0.719 538 K CB -1.632 30.783 32.500 -0.142 0.000 1.333 538 K HN 0.395 nan 8.250 nan 0.000 0.468 539 M N -1.268 118.170 119.600 -0.271 0.000 2.347 539 M HA 0.231 4.705 4.480 -0.009 0.000 0.302 539 M C 0.160 176.354 176.300 -0.176 0.000 1.051 539 M CA -0.087 55.157 55.300 -0.094 0.000 0.988 539 M CB 1.048 33.637 32.600 -0.018 0.000 1.475 539 M HN 0.258 nan 8.290 nan 0.000 0.530 540 A N 0.196 122.662 122.820 -0.589 0.000 2.337 540 A HA 0.807 5.121 4.320 -0.009 0.000 0.329 540 A C -0.999 176.112 177.584 -0.788 0.000 1.146 540 A CA -0.332 51.322 52.037 -0.639 0.000 0.800 540 A CB 0.472 18.664 19.000 -1.347 0.000 1.220 540 A HN 0.345 nan 8.150 nan 0.000 0.472 541 F N 2.179 122.031 119.950 -0.164 0.000 2.593 541 F HA 0.362 4.887 4.527 -0.003 0.000 0.336 541 F C -0.112 175.701 175.800 0.020 0.000 1.491 541 F CA -0.391 57.579 58.000 -0.050 0.000 1.114 541 F CB 1.425 40.404 39.000 -0.035 0.000 1.468 541 F HN 0.371 nan 8.300 nan 0.000 0.579 542 V N 1.880 121.874 119.914 0.133 0.000 2.555 542 V HA 0.564 4.678 4.120 -0.009 0.000 0.302 542 V C -1.635 174.579 176.094 0.200 0.000 1.038 542 V CA -0.822 61.580 62.300 0.169 0.000 0.887 542 V CB 2.117 34.023 31.823 0.138 0.000 0.991 542 V HN 0.359 nan 8.190 nan 0.000 0.434 543 Y N 8.367 128.702 120.300 0.058 0.000 2.373 543 Y HA 0.827 5.371 4.550 -0.010 0.000 0.336 543 Y C -2.252 173.662 175.900 0.024 0.000 0.979 543 Y CA -2.230 55.890 58.100 0.034 0.000 1.080 543 Y CB 1.715 40.203 38.460 0.047 0.000 1.190 543 Y HN 0.660 nan 8.280 nan 0.000 0.446 544 P HA 0.206 nan 4.420 nan 0.000 0.276 544 P C -1.189 176.041 177.300 -0.117 0.000 1.244 544 P CA -0.548 62.386 63.100 -0.278 0.000 0.801 544 P CB 1.337 32.842 31.700 -0.325 0.000 1.006 545 E N 1.882 122.065 120.200 -0.028 0.000 2.265 545 E HA 0.166 4.510 4.350 -0.009 0.000 0.272 545 E C -1.871 174.592 176.600 -0.228 0.000 1.067 545 E CA -1.704 54.642 56.400 -0.091 0.000 0.900 545 E CB 0.036 29.716 29.700 -0.033 0.000 1.017 545 E HN 0.246 nan 8.360 nan 0.000 0.431 546 P HA -0.046 nan 4.420 nan 0.000 0.266 546 P C 0.242 177.380 177.300 -0.271 0.000 1.195 546 P CA -0.045 62.847 63.100 -0.346 0.000 0.768 546 P CB 0.745 32.121 31.700 -0.540 0.000 0.838 547 E N 0.971 121.070 120.200 -0.169 0.000 2.112 547 E HA -0.093 4.251 4.350 -0.009 0.000 0.190 547 E C 0.114 176.641 176.600 -0.121 0.000 0.979 547 E CA 1.106 57.423 56.400 -0.139 0.000 0.814 547 E CB 0.040 29.688 29.700 -0.088 0.000 0.762 547 E HN 0.423 nan 8.360 nan 0.000 0.460 548 D N 0.460 120.812 120.400 -0.081 0.000 2.473 548 D HA 0.080 4.715 4.640 -0.009 0.000 0.226 548 D C 0.535 176.827 176.300 -0.013 0.000 1.089 548 D CA -0.226 53.749 54.000 -0.042 0.000 0.883 548 D CB 0.845 41.639 40.800 -0.010 0.000 1.029 548 D HN -0.255 nan 8.370 nan 0.000 0.517 549 K N 2.101 122.475 120.400 -0.043 0.000 2.063 549 K HA -0.073 4.241 4.320 -0.009 0.000 0.208 549 K C 1.845 178.502 176.600 0.095 0.000 1.048 549 K CA 1.419 57.717 56.287 0.019 0.000 0.928 549 K CB -0.248 32.236 32.500 -0.026 0.000 0.713 549 K HN 0.436 nan 8.250 nan 0.000 0.442 550 A N 0.949 123.799 122.820 0.049 0.000 1.883 550 A HA -0.252 4.062 4.320 -0.009 0.000 0.217 550 A C 2.136 179.747 177.584 0.046 0.000 1.186 550 A CA 2.071 54.134 52.037 0.043 0.000 0.624 550 A CB -0.505 18.508 19.000 0.022 0.000 0.822 550 A HN 0.309 nan 8.150 nan 0.000 0.444 551 K N -2.058 118.372 120.400 0.050 0.000 2.148 551 K HA -0.183 4.131 4.320 -0.009 0.000 0.204 551 K C 1.909 178.557 176.600 0.080 0.000 1.050 551 K CA 1.522 57.837 56.287 0.047 0.000 0.942 551 K CB -0.349 32.174 32.500 0.039 0.000 0.724 551 K HN 0.530 nan 8.250 nan 0.000 0.446 552 Y N 1.005 121.298 120.300 -0.012 0.000 2.114 552 Y HA -0.228 4.316 4.550 -0.010 0.000 0.284 552 Y C 1.845 177.754 175.900 0.014 0.000 1.143 552 Y CA 1.453 59.553 58.100 -0.000 0.000 1.135 552 Y CB -0.525 37.935 38.460 0.000 0.000 0.980 552 Y HN -0.176 nan 8.280 nan 0.000 0.499 553 V N 1.014 120.899 119.914 -0.050 0.000 2.287 553 V HA -0.367 3.747 4.120 -0.009 0.000 0.248 553 V C 2.284 178.297 176.094 -0.135 0.000 1.053 553 V CA 2.532 64.753 62.300 -0.131 0.000 1.027 553 V CB -0.662 31.159 31.823 -0.004 0.000 0.646 553 V HN 0.368 nan 8.190 nan 0.000 0.447 554 K N -0.335 120.022 120.400 -0.072 0.000 2.147 554 K HA -0.174 4.140 4.320 -0.009 0.000 0.205 554 K C 2.071 178.624 176.600 -0.078 0.000 1.049 554 K CA 1.487 57.738 56.287 -0.060 0.000 0.936 554 K CB -0.174 32.307 32.500 -0.032 0.000 0.722 554 K HN 0.563 nan 8.250 nan 0.000 0.446 555 E N 0.390 120.533 120.200 -0.095 0.000 2.274 555 E HA -0.111 4.233 4.350 -0.009 0.000 0.194 555 E C 1.728 178.254 176.600 -0.124 0.000 0.996 555 E CA 0.537 56.885 56.400 -0.088 0.000 0.840 555 E CB 0.262 29.932 29.700 -0.050 0.000 0.772 555 E HN 0.226 nan 8.360 nan 0.000 0.491 556 Q N 0.095 119.769 119.800 -0.210 0.000 2.432 556 Q HA -0.012 4.323 4.340 -0.009 0.000 0.205 556 Q C 0.910 176.860 176.000 -0.083 0.000 0.945 556 Q CA 0.555 56.241 55.803 -0.195 0.000 0.924 556 Q CB -0.146 28.376 28.738 -0.361 0.000 1.016 556 Q HN 0.249 nan 8.270 nan 0.000 0.503 557 T N -2.085 112.430 114.554 -0.065 0.000 2.901 557 T HA 0.145 4.490 4.350 -0.009 0.000 0.301 557 T C -0.327 174.402 174.700 0.049 0.000 1.012 557 T CA -0.761 61.339 62.100 -0.001 0.000 1.135 557 T CB 0.931 69.788 68.868 -0.018 0.000 0.936 557 T HN 0.248 nan 8.240 nan 0.000 0.539 558 W N 3.111 124.351 121.300 -0.099 0.000 2.190 558 W HA 0.512 5.168 4.660 -0.008 0.000 0.330 558 W C 0.139 176.593 176.519 -0.108 0.000 1.299 558 W CA -0.748 56.535 57.345 -0.102 0.000 1.215 558 W CB 0.573 29.959 29.460 -0.123 0.000 1.147 558 W HN 0.643 nan 8.180 nan 0.000 0.563 559 R N 2.125 122.137 120.500 -0.813 0.000 2.589 559 R HA 0.225 4.559 4.340 -0.009 0.000 0.293 559 R C 1.082 176.582 176.300 -1.334 0.000 0.963 559 R CA 0.025 55.672 56.100 -0.755 0.000 0.905 559 R CB 1.693 31.707 30.300 -0.477 0.000 1.144 559 R HN 0.506 nan 8.270 nan 0.000 0.459 560 S N 1.132 116.353 115.700 -0.799 0.000 2.607 560 S HA 0.020 4.485 4.470 -0.009 0.000 0.224 560 S C -0.061 174.219 174.600 -0.533 0.000 0.969 560 S CA -0.106 57.705 58.200 -0.648 0.000 0.927 560 S CB -0.199 62.889 63.200 -0.187 0.000 0.772 560 S HN 0.513 nan 8.310 nan 0.000 0.533 561 E N 1.445 121.354 120.200 -0.486 0.000 2.373 561 E HA 0.124 4.469 4.350 -0.009 0.000 0.267 561 E C -0.628 175.788 176.600 -0.307 0.000 1.032 561 E CA -0.438 55.741 56.400 -0.368 0.000 0.889 561 E CB 0.223 29.777 29.700 -0.243 0.000 0.984 561 E HN 0.539 nan 8.360 nan 0.000 0.425 562 Y N 1.005 121.215 120.300 -0.150 0.000 2.597 562 Y HA -0.038 4.506 4.550 -0.010 0.000 0.336 562 Y C 0.990 176.824 175.900 -0.111 0.000 1.216 562 Y CA 0.160 58.185 58.100 -0.126 0.000 1.463 562 Y CB 0.644 39.035 38.460 -0.114 0.000 1.303 562 Y HN 0.302 nan 8.280 nan 0.000 0.576 563 D N 0.740 121.202 120.400 0.103 0.000 2.217 563 D HA 0.092 4.726 4.640 -0.009 0.000 0.248 563 D C -0.604 175.727 176.300 0.050 0.000 1.008 563 D CA -0.430 53.594 54.000 0.040 0.000 0.914 563 D CB 1.867 42.680 40.800 0.023 0.000 1.182 563 D HN 0.376 nan 8.370 nan 0.000 0.451 564 S N 0.670 116.397 115.700 0.045 0.000 2.528 564 S HA 0.173 4.638 4.470 -0.009 0.000 0.277 564 S C 0.883 175.526 174.600 0.072 0.000 1.297 564 S CA -0.475 57.757 58.200 0.052 0.000 1.052 564 S CB 0.152 63.380 63.200 0.047 0.000 0.917 564 S HN 0.343 nan 8.310 nan 0.000 0.492 565 L N 4.846 126.121 121.223 0.087 0.000 2.769 565 L HA 0.339 4.673 4.340 -0.009 0.000 0.240 565 L C 0.116 177.038 176.870 0.087 0.000 1.163 565 L CA -0.159 54.745 54.840 0.107 0.000 0.962 565 L CB -0.111 42.041 42.059 0.155 0.000 1.258 565 L HN 0.495 nan 8.230 nan 0.000 0.513 566 L N 2.998 124.264 121.223 0.072 0.000 2.416 566 L HA 0.198 4.533 4.340 -0.009 0.000 0.272 566 L C -1.467 175.435 176.870 0.054 0.000 1.161 566 L CA -1.401 53.471 54.840 0.055 0.000 0.845 566 L CB 0.607 42.695 42.059 0.048 0.000 1.119 566 L HN -0.036 nan 8.230 nan 0.000 0.464 567 P HA 0.019 nan 4.420 nan 0.000 0.272 567 P C -0.963 176.371 177.300 0.057 0.000 1.223 567 P CA -0.490 62.633 63.100 0.039 0.000 0.784 567 P CB 0.768 32.476 31.700 0.014 0.000 0.923 568 D N 1.453 121.903 120.400 0.084 0.000 2.359 568 D HA 0.166 4.800 4.640 -0.009 0.000 0.250 568 D C -0.658 175.767 176.300 0.207 0.000 1.264 568 D CA 0.021 54.112 54.000 0.153 0.000 0.911 568 D CB -0.073 40.832 40.800 0.175 0.000 1.056 568 D HN -0.061 nan 8.370 nan 0.000 0.499 569 V N 6.001 126.014 119.914 0.165 0.000 2.459 569 V HA 0.532 4.647 4.120 -0.009 0.000 0.295 569 V C -0.442 175.766 176.094 0.189 0.000 1.029 569 V CA -0.651 61.688 62.300 0.064 0.000 0.874 569 V CB 0.824 32.643 31.823 -0.007 0.000 0.985 569 V HN 0.451 nan 8.190 nan 0.000 0.438 570 Y N 1.177 121.462 120.300 -0.025 0.000 2.624 570 Y HA 0.779 5.324 4.550 -0.010 0.000 0.334 570 Y C -0.666 175.245 175.900 0.018 0.000 1.155 570 Y CA -1.509 56.600 58.100 0.014 0.000 1.046 570 Y CB 1.258 39.751 38.460 0.054 0.000 1.316 570 Y HN 0.472 nan 8.280 nan 0.000 0.457 571 E N 0.995 121.317 120.200 0.203 0.000 2.354 571 E HA 0.238 4.583 4.350 -0.009 0.000 0.269 571 E C -1.800 175.014 176.600 0.356 0.000 1.036 571 E CA -0.027 56.471 56.400 0.163 0.000 0.876 571 E CB 0.511 30.298 29.700 0.145 0.000 1.009 571 E HN 0.558 nan 8.360 nan 0.000 0.416 572 W N 5.228 126.544 121.300 0.026 0.000 2.478 572 W HA 0.367 5.021 4.660 -0.010 0.000 0.318 572 W C -1.518 175.021 176.519 0.033 0.000 1.062 572 W CA -2.400 54.970 57.345 0.042 0.000 1.210 572 W CB 0.295 29.752 29.460 -0.004 0.000 1.325 572 W HN 0.562 nan 8.180 nan 0.000 0.496 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.146 63.100 0.077 0.000 0.800 573 P CB 0.000 31.707 31.700 0.013 0.000 0.726