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 3b46_1_B DATA FIRST_RESID 18 DATA SEQUENCE PKVVANKYFT SNTAKDVWSL TNEAAAKAAN NXXNQGRELI NLGQGFFSYS DATA SEQUENCE PPQFAIKEAQ KALDIPMVNQ YSPTRGRPSL INSLIKLYSP IYNTELKAEN DATA SEQUENCE VTVTTGANEG ILSCLMGLLN AGDEVIVFEP FFDQYIPNIE LCGGKVVYVP DATA SEQUENCE INPPKELDQR NTRGEEWTID FEQFEKAITS KTKAVIINTP HNPIGKVFTR DATA SEQUENCE EELTTLGNIC VKHNVVIISD EVYEHLYFTD SFTRIATLSP EIGQLTLTVG DATA SEQUENCE SAGXSFAATG WRIGWVLSLN AELLSYAAKA HTRICFASPS PLQEACANSI DATA SEQUENCE NDALKIGYFE KMRQEYINKF KIFTSIFDEL GLPYTAPEGT YFVLVDFSKV DATA SEQUENCE KIPEDYPYPE EILNKGKDFR ISHWLINELG VVAIPPTEFY IKEHEKAAEN DATA SEQUENCE LLRFAVCKDD AYLENAVERL KLLKDYL 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.305 177.300 0.009 0.000 1.155 18 P CA 0.000 63.104 63.100 0.007 0.000 0.800 18 P CB 0.000 31.704 31.700 0.007 0.000 0.726 19 K N 0.684 121.090 120.400 0.010 0.000 2.687 19 K HA 0.582 4.901 4.320 -0.003 0.000 0.197 19 K C -1.207 175.401 176.600 0.014 0.000 1.049 19 K CA -0.381 55.913 56.287 0.012 0.000 1.030 19 K CB 1.788 34.294 32.500 0.011 0.000 1.261 19 K HN 0.031 nan 8.250 nan 0.000 0.565 20 V N 2.466 122.389 119.914 0.016 0.000 2.427 20 V HA 0.185 4.303 4.120 -0.003 0.000 0.286 20 V C 0.248 176.358 176.094 0.026 0.000 1.034 20 V CA -0.933 61.378 62.300 0.019 0.000 0.893 20 V CB 1.893 33.726 31.823 0.017 0.000 0.982 20 V HN 0.341 nan 8.190 nan 0.000 0.452 21 V N 5.810 125.741 119.914 0.029 0.000 2.397 21 V HA 0.395 4.513 4.120 -0.003 0.000 0.262 21 V C 0.880 177.005 176.094 0.050 0.000 1.047 21 V CA 0.001 62.324 62.300 0.037 0.000 1.003 21 V CB 0.501 32.344 31.823 0.034 0.000 1.037 21 V HN 1.014 nan 8.190 nan 0.000 0.480 22 A N 5.106 127.964 122.820 0.064 0.000 2.267 22 A HA 0.317 4.635 4.320 -0.003 0.000 0.271 22 A C 0.735 178.396 177.584 0.128 0.000 1.131 22 A CA -0.442 51.649 52.037 0.090 0.000 0.818 22 A CB 0.075 19.133 19.000 0.096 0.000 1.118 22 A HN 0.743 nan 8.150 nan 0.000 0.501 23 N N -0.138 118.681 118.700 0.198 0.000 2.411 23 N HA -0.030 4.708 4.740 -0.003 0.000 0.261 23 N C 0.796 176.433 175.510 0.212 0.000 1.248 23 N CA 0.458 53.646 53.050 0.231 0.000 0.885 23 N CB 0.548 39.266 38.487 0.386 0.000 1.062 23 N HN 0.559 nan 8.380 nan 0.000 0.471 24 K N 3.192 123.669 120.400 0.128 0.000 2.209 24 K HA -0.217 4.102 4.320 -0.003 0.000 0.204 24 K C 1.282 177.910 176.600 0.047 0.000 1.048 24 K CA 1.074 57.410 56.287 0.082 0.000 0.940 24 K CB -0.166 32.364 32.500 0.051 0.000 0.729 24 K HN 0.604 nan 8.250 nan 0.000 0.451 25 Y N 0.290 120.529 120.300 -0.103 0.000 2.193 25 Y HA -0.289 4.260 4.550 -0.002 0.000 0.285 25 Y C 1.570 177.269 175.900 -0.336 0.000 1.166 25 Y CA 1.693 59.627 58.100 -0.278 0.000 1.181 25 Y CB -0.072 38.103 38.460 -0.475 0.000 0.976 25 Y HN -0.035 nan 8.280 nan 0.000 0.520 26 F N -1.310 118.691 119.950 0.085 0.000 2.317 26 F HA -0.073 4.452 4.527 -0.003 0.000 0.293 26 F C 2.566 178.353 175.800 -0.021 0.000 1.085 26 F CA 1.173 59.186 58.000 0.023 0.000 1.390 26 F CB -0.800 38.253 39.000 0.089 0.000 1.077 26 F HN -0.006 nan 8.300 nan 0.000 0.517 27 T N -2.800 111.848 114.554 0.157 0.000 3.072 27 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 27 T C 1.913 176.622 174.700 0.014 0.000 1.127 27 T CA 1.026 63.175 62.100 0.082 0.000 1.107 27 T CB -0.508 68.406 68.868 0.077 0.000 0.910 27 T HN 0.294 nan 8.240 nan 0.000 0.513 28 S N 1.381 117.056 115.700 -0.042 0.000 2.441 28 S HA 0.110 4.579 4.470 -0.003 0.000 0.224 28 S C 0.995 175.531 174.600 -0.108 0.000 1.043 28 S CA -0.391 57.763 58.200 -0.077 0.000 0.948 28 S CB -0.455 62.683 63.200 -0.104 0.000 0.810 28 S HN 0.456 nan 8.310 nan 0.000 0.504 29 N N 2.211 120.811 118.700 -0.167 0.000 2.663 29 N HA 0.147 4.886 4.740 -0.003 0.000 0.250 29 N C -0.014 175.464 175.510 -0.053 0.000 1.129 29 N CA 0.143 53.100 53.050 -0.155 0.000 0.995 29 N CB 1.209 39.527 38.487 -0.281 0.000 1.324 29 N HN 0.397 nan 8.380 nan 0.000 0.512 30 T N 0.054 114.589 114.554 -0.032 0.000 3.040 30 T HA 0.142 4.490 4.350 -0.003 0.000 0.252 30 T C 0.931 175.633 174.700 0.003 0.000 1.064 30 T CA -0.054 62.046 62.100 0.000 0.000 1.110 30 T CB 0.210 69.078 68.868 -0.001 0.000 0.921 30 T HN 0.490 nan 8.240 nan 0.000 0.480 31 A N 2.330 125.141 122.820 -0.015 0.000 2.555 31 A HA 0.292 4.611 4.320 -0.003 0.000 0.233 31 A C 0.138 177.725 177.584 0.006 0.000 1.060 31 A CA 0.042 52.069 52.037 -0.017 0.000 0.759 31 A CB 0.026 18.999 19.000 -0.045 0.000 0.995 31 A HN 0.668 nan 8.150 nan 0.000 0.506 32 K N 1.747 122.152 120.400 0.007 0.000 2.326 32 K HA 0.315 4.633 4.320 -0.003 0.000 0.275 32 K C -0.441 176.174 176.600 0.026 0.000 1.018 32 K CA -0.243 56.064 56.287 0.034 0.000 0.962 32 K CB 0.424 32.947 32.500 0.038 0.000 0.953 32 K HN 0.784 nan 8.250 nan 0.000 0.475 33 D N 0.782 121.216 120.400 0.057 0.000 2.451 33 D HA -0.053 4.585 4.640 -0.003 0.000 0.259 33 D C 0.943 177.205 176.300 -0.064 0.000 1.201 33 D CA -0.759 53.252 54.000 0.018 0.000 1.028 33 D CB 0.409 41.271 40.800 0.103 0.000 1.095 33 D HN 0.176 nan 8.370 nan 0.000 0.539 34 V N -0.256 119.487 119.914 -0.285 0.000 2.392 34 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 34 V C 1.468 177.281 176.094 -0.468 0.000 1.059 34 V CA 1.623 63.648 62.300 -0.459 0.000 1.051 34 V CB -0.783 30.497 31.823 -0.905 0.000 0.658 34 V HN 0.661 nan 8.190 nan 0.000 0.455 35 W N -0.219 121.114 121.300 0.055 0.000 2.355 35 W HA -0.133 4.525 4.660 -0.003 0.000 0.309 35 W C 3.006 179.563 176.519 0.063 0.000 1.206 35 W CA 1.312 58.694 57.345 0.061 0.000 1.284 35 W CB -1.165 28.343 29.460 0.080 0.000 1.145 35 W HN 0.086 nan 8.180 nan 0.000 0.502 36 S N 0.837 116.676 115.700 0.231 0.000 2.348 36 S HA -0.166 4.302 4.470 -0.003 0.000 0.221 36 S C 1.855 176.524 174.600 0.115 0.000 1.033 36 S CA 1.487 59.784 58.200 0.162 0.000 1.010 36 S CB -0.600 62.679 63.200 0.133 0.000 0.891 36 S HN 0.156 nan 8.310 nan 0.000 0.442 37 L N 0.552 121.826 121.223 0.086 0.000 2.012 37 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 37 L C 2.700 179.623 176.870 0.089 0.000 1.073 37 L CA 1.518 56.413 54.840 0.090 0.000 0.748 37 L CB -1.267 40.861 42.059 0.114 0.000 0.891 37 L HN 0.317 nan 8.230 nan 0.000 0.431 38 T N -0.574 114.006 114.554 0.043 0.000 2.708 38 T HA -0.161 4.188 4.350 -0.003 0.000 0.266 38 T C 1.664 176.412 174.700 0.079 0.000 1.037 38 T CA 1.729 63.849 62.100 0.033 0.000 1.146 38 T CB -0.330 68.525 68.868 -0.022 0.000 0.865 38 T HN 0.284 nan 8.240 nan 0.000 0.435 39 N N 0.805 119.573 118.700 0.113 0.000 2.120 39 N HA -0.065 4.673 4.740 -0.003 0.000 0.188 39 N C 1.912 177.478 175.510 0.094 0.000 1.024 39 N CA 1.084 54.203 53.050 0.114 0.000 0.852 39 N CB -0.166 38.405 38.487 0.139 0.000 1.003 39 N HN 0.511 nan 8.380 nan 0.000 0.424 40 E N 0.081 120.340 120.200 0.097 0.000 2.031 40 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 40 E C 1.947 178.604 176.600 0.095 0.000 0.994 40 E CA 1.198 57.653 56.400 0.092 0.000 0.800 40 E CB -0.152 29.605 29.700 0.095 0.000 0.752 40 E HN 0.407 nan 8.360 nan 0.000 0.447 41 A N 1.097 123.986 122.820 0.116 0.000 1.940 41 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 41 A C 2.308 179.918 177.584 0.043 0.000 1.176 41 A CA 1.782 53.892 52.037 0.120 0.000 0.631 41 A CB -0.588 18.518 19.000 0.177 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.446 42 A N -0.446 122.399 122.820 0.042 0.000 1.968 42 A HA 0.290 4.609 4.320 -0.003 0.000 0.217 42 A C 2.421 180.024 177.584 0.031 0.000 1.169 42 A CA 1.676 53.728 52.037 0.025 0.000 0.638 42 A CB -0.800 18.224 19.000 0.040 0.000 0.812 42 A HN 0.914 nan 8.150 nan 0.000 0.446 43 A N 0.445 123.293 122.820 0.047 0.000 1.835 43 A HA -0.151 4.168 4.320 -0.003 0.000 0.215 43 A C 2.036 179.643 177.584 0.037 0.000 1.199 43 A CA 1.708 53.772 52.037 0.045 0.000 0.615 43 A CB -0.521 18.512 19.000 0.054 0.000 0.838 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 K N -0.258 120.169 120.400 0.045 0.000 2.360 44 K HA 0.005 4.323 4.320 -0.003 0.000 0.201 44 K C 1.845 178.459 176.600 0.023 0.000 1.046 44 K CA 0.832 57.144 56.287 0.041 0.000 0.945 44 K CB -0.209 32.328 32.500 0.062 0.000 0.750 44 K HN 0.468 nan 8.250 nan 0.000 0.464 45 A N 0.866 123.692 122.820 0.009 0.000 2.095 45 A HA 0.179 4.497 4.320 -0.003 0.000 0.212 45 A C 2.207 179.784 177.584 -0.011 0.000 1.162 45 A CA 0.819 52.846 52.037 -0.017 0.000 0.753 45 A CB -0.132 18.837 19.000 -0.052 0.000 0.840 45 A HN 0.241 nan 8.150 nan 0.000 0.468 46 A N 0.871 123.693 122.820 0.003 0.000 2.070 46 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 46 A C 1.740 179.328 177.584 0.005 0.000 1.159 46 A CA 1.701 53.742 52.037 0.007 0.000 0.656 46 A CB -0.695 18.316 19.000 0.018 0.000 0.800 46 A HN 0.748 nan 8.150 nan 0.000 0.453 47 N N -1.049 117.655 118.700 0.006 0.000 2.143 47 N HA 0.043 4.781 4.740 -0.003 0.000 0.190 47 N C 0.296 175.807 175.510 0.001 0.000 1.058 47 N CA 0.432 53.486 53.050 0.006 0.000 0.860 47 N CB -0.125 38.368 38.487 0.010 0.000 1.044 47 N HN 0.451 nan 8.380 nan 0.000 0.445 52 Q N 0.505 120.303 119.800 -0.004 0.000 2.103 52 Q HA -0.139 4.199 4.340 -0.003 0.000 0.213 52 Q C 1.571 177.572 176.000 0.002 0.000 1.008 52 Q CA 2.279 58.083 55.803 0.001 0.000 0.879 52 Q CB -0.362 28.377 28.738 0.002 0.000 0.946 52 Q HN 0.303 nan 8.270 nan 0.000 0.413 53 G N 0.005 108.805 108.800 0.000 0.000 3.189 53 G HA2 0.065 4.023 3.960 -0.003 0.000 0.225 53 G HA3 0.065 4.023 3.960 -0.003 0.000 0.225 53 G C 0.183 175.082 174.900 -0.002 0.000 1.159 53 G CA -0.495 44.605 45.100 0.001 0.000 0.763 53 G HN -0.033 nan 8.290 nan 0.000 0.549 54 R N 1.305 121.802 120.500 -0.004 0.000 2.295 54 R HA 0.281 4.620 4.340 -0.003 0.000 0.324 54 R C 0.051 176.348 176.300 -0.005 0.000 0.968 54 R CA -0.468 55.626 56.100 -0.009 0.000 0.837 54 R CB 0.971 31.262 30.300 -0.015 0.000 1.133 54 R HN 0.468 nan 8.270 nan 0.000 0.450 55 E N 5.206 125.404 120.200 -0.004 0.000 2.390 55 E HA 0.097 4.446 4.350 -0.003 0.000 0.261 55 E C -0.736 175.867 176.600 0.004 0.000 1.076 55 E CA -0.416 55.989 56.400 0.009 0.000 0.905 55 E CB 0.859 30.568 29.700 0.016 0.000 0.984 55 E HN 0.408 nan 8.360 nan 0.000 0.427 56 L N 3.044 124.283 121.223 0.025 0.000 2.375 56 L HA 0.342 4.680 4.340 -0.003 0.000 0.271 56 L C 0.228 177.128 176.870 0.051 0.000 1.107 56 L CA -0.755 54.102 54.840 0.029 0.000 0.806 56 L CB 0.726 42.808 42.059 0.038 0.000 1.146 56 L HN 0.593 nan 8.230 nan 0.000 0.447 57 I N 2.721 123.314 120.570 0.039 0.000 2.307 57 I HA 0.166 4.334 4.170 -0.003 0.000 0.289 57 I C 0.051 176.266 176.117 0.163 0.000 1.021 57 I CA -0.064 61.267 61.300 0.050 0.000 1.224 57 I CB 0.975 38.944 38.000 -0.051 0.000 1.376 57 I HN 0.610 nan 8.210 nan 0.000 0.470 58 N N 7.094 125.955 118.700 0.267 0.000 2.462 58 N HA 0.346 5.085 4.740 -0.003 0.000 0.242 58 N C 0.133 175.745 175.510 0.170 0.000 1.010 58 N CA -0.379 52.776 53.050 0.176 0.000 0.939 58 N CB 0.725 39.278 38.487 0.110 0.000 1.127 58 N HN 0.624 nan 8.380 nan 0.000 0.509 59 L N 2.798 124.116 121.223 0.158 0.000 2.910 59 L HA 0.324 4.663 4.340 -0.003 0.000 0.252 59 L C 1.702 178.618 176.870 0.077 0.000 1.195 59 L CA -0.161 54.761 54.840 0.138 0.000 1.003 59 L CB 0.670 42.922 42.059 0.322 0.000 1.328 59 L HN 0.631 nan 8.230 nan 0.000 0.540 60 G N -0.885 107.944 108.800 0.048 0.000 2.838 60 G HA2 0.005 3.964 3.960 -0.003 0.000 0.210 60 G HA3 0.005 3.964 3.960 -0.003 0.000 0.210 60 G C 0.585 175.561 174.900 0.127 0.000 1.153 60 G CA -0.178 44.976 45.100 0.089 0.000 0.778 60 G HN 0.304 nan 8.290 nan 0.000 0.539 61 Q N 0.483 120.247 119.800 -0.061 0.000 2.293 61 Q HA 0.402 4.741 4.340 -0.003 0.000 0.263 61 Q C 1.071 176.890 176.000 -0.302 0.000 1.002 61 Q CA -0.150 55.475 55.803 -0.297 0.000 0.910 61 Q CB 1.522 29.814 28.738 -0.744 0.000 1.185 61 Q HN 0.150 nan 8.270 nan 0.000 0.401 62 G N 2.944 111.706 108.800 -0.063 0.000 3.262 62 G HA2 0.177 4.135 3.960 -0.003 0.000 0.228 62 G HA3 0.177 4.135 3.960 -0.003 0.000 0.228 62 G C -0.253 174.655 174.900 0.014 0.000 1.197 62 G CA -0.049 45.172 45.100 0.201 0.000 0.819 62 G HN 0.543 nan 8.290 nan 0.000 0.531 63 F N -2.097 117.712 119.950 -0.235 0.000 2.588 63 F HA 0.772 5.298 4.527 -0.003 0.000 0.314 63 F C -0.465 174.993 175.800 -0.569 0.000 1.069 63 F CA -3.266 54.489 58.000 -0.408 0.000 0.931 63 F CB 0.652 39.559 39.000 -0.154 0.000 1.260 63 F HN -0.142 nan 8.300 nan 0.000 0.465 64 F N 0.905 120.701 119.950 -0.257 0.000 2.628 64 F HA 0.216 4.741 4.527 -0.003 0.000 0.362 64 F C 1.621 177.209 175.800 -0.352 0.000 1.148 64 F CA 0.521 58.194 58.000 -0.544 0.000 1.352 64 F CB 0.312 38.803 39.000 -0.849 0.000 1.081 64 F HN 0.699 nan 8.300 nan 0.000 0.605 65 S N 0.416 115.972 115.700 -0.239 0.000 2.540 65 S HA 0.178 4.647 4.470 -0.003 0.000 0.218 65 S C -0.306 174.312 174.600 0.031 0.000 0.977 65 S CA -0.339 57.801 58.200 -0.100 0.000 0.918 65 S CB -0.769 62.320 63.200 -0.186 0.000 0.806 65 S HN 0.604 nan 8.310 nan 0.000 0.496 66 Y N -0.203 120.135 120.300 0.064 0.000 2.686 66 Y HA 0.836 5.384 4.550 -0.003 0.000 0.330 66 Y C 0.183 176.089 175.900 0.011 0.000 1.082 66 Y CA -1.613 56.502 58.100 0.025 0.000 1.158 66 Y CB 0.397 38.859 38.460 0.004 0.000 1.333 66 Y HN -0.033 nan 8.280 nan 0.000 0.519 67 S N 2.310 118.146 115.700 0.227 0.000 2.592 67 S HA 0.498 4.966 4.470 -0.003 0.000 0.271 67 S C -2.345 172.282 174.600 0.045 0.000 1.326 67 S CA -1.257 56.993 58.200 0.083 0.000 1.024 67 S CB 0.093 63.329 63.200 0.060 0.000 0.921 67 S HN 0.570 nan 8.310 nan 0.000 0.527 68 P HA 0.267 nan 4.420 nan 0.000 0.272 68 P C -2.615 174.559 177.300 -0.209 0.000 1.240 68 P CA -1.435 61.517 63.100 -0.246 0.000 0.791 68 P CB -0.882 30.541 31.700 -0.461 0.000 0.978 69 P HA -0.075 nan 4.420 nan 0.000 0.265 69 P C 0.797 177.873 177.300 -0.373 0.000 1.187 69 P CA 0.312 63.213 63.100 -0.331 0.000 0.766 69 P CB 0.591 31.924 31.700 -0.612 0.000 0.820 70 Q N 2.635 122.349 119.800 -0.143 0.000 2.234 70 Q HA -0.178 4.161 4.340 -0.003 0.000 0.206 70 Q C 1.725 177.675 176.000 -0.083 0.000 0.980 70 Q CA 1.947 57.703 55.803 -0.078 0.000 0.869 70 Q CB -1.089 27.651 28.738 0.003 0.000 0.912 70 Q HN 0.627 nan 8.270 nan 0.000 0.436 71 F N -1.514 118.383 119.950 -0.088 0.000 2.234 71 F HA 0.098 4.623 4.527 -0.003 0.000 0.299 71 F C 1.823 177.551 175.800 -0.119 0.000 1.087 71 F CA 0.993 58.929 58.000 -0.107 0.000 1.340 71 F CB -1.016 37.900 39.000 -0.141 0.000 1.031 71 F HN 0.048 nan 8.300 nan 0.000 0.500 72 A N 1.636 123.931 122.820 -0.875 0.000 1.897 72 A HA 0.002 4.321 4.320 -0.003 0.000 0.215 72 A C 2.251 179.801 177.584 -0.057 0.000 1.181 72 A CA 1.457 53.179 52.037 -0.525 0.000 0.620 72 A CB -0.940 17.559 19.000 -0.835 0.000 0.821 72 A HN 0.396 nan 8.150 nan 0.000 0.443 73 I N -0.139 120.383 120.570 -0.080 0.000 2.163 73 I HA -0.212 3.956 4.170 -0.003 0.000 0.243 73 I C 2.256 178.387 176.117 0.025 0.000 1.085 73 I CA 1.713 63.044 61.300 0.052 0.000 1.347 73 I CB -1.109 36.898 38.000 0.011 0.000 1.044 73 I HN 0.175 nan 8.210 nan 0.000 0.408 74 K N 0.903 121.304 120.400 0.002 0.000 2.097 74 K HA -0.136 4.183 4.320 -0.003 0.000 0.206 74 K C 1.992 178.593 176.600 0.003 0.000 1.049 74 K CA 0.941 57.232 56.287 0.007 0.000 0.933 74 K CB -0.262 32.251 32.500 0.022 0.000 0.717 74 K HN 0.261 nan 8.250 nan 0.000 0.442 75 E N -0.111 120.097 120.200 0.014 0.000 2.150 75 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 75 E C 1.920 178.495 176.600 -0.042 0.000 0.985 75 E CA 1.143 57.543 56.400 0.001 0.000 0.814 75 E CB -0.155 29.557 29.700 0.020 0.000 0.752 75 E HN 0.294 nan 8.360 nan 0.000 0.466 76 A N 1.237 124.023 122.820 -0.057 0.000 1.897 76 A HA -0.193 4.125 4.320 -0.003 0.000 0.215 76 A C 2.121 179.623 177.584 -0.136 0.000 1.181 76 A CA 1.254 53.185 52.037 -0.178 0.000 0.620 76 A CB -0.398 18.427 19.000 -0.292 0.000 0.821 76 A HN 0.188 nan 8.150 nan 0.000 0.443 77 Q N -0.592 119.162 119.800 -0.077 0.000 2.123 77 Q HA -0.128 4.210 4.340 -0.003 0.000 0.199 77 Q C 2.143 178.108 176.000 -0.057 0.000 0.966 77 Q CA 1.508 57.272 55.803 -0.064 0.000 0.845 77 Q CB -0.159 28.557 28.738 -0.037 0.000 0.907 77 Q HN 0.703 nan 8.270 nan 0.000 0.439 78 K N 0.825 121.197 120.400 -0.047 0.000 2.057 78 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 78 K C 2.089 178.659 176.600 -0.049 0.000 1.050 78 K CA 1.081 57.345 56.287 -0.039 0.000 0.935 78 K CB -0.143 32.341 32.500 -0.027 0.000 0.715 78 K HN 0.161 nan 8.250 nan 0.000 0.439 79 A N 1.467 124.248 122.820 -0.065 0.000 1.940 79 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 79 A C 2.071 179.610 177.584 -0.075 0.000 1.176 79 A CA 1.378 53.372 52.037 -0.073 0.000 0.631 79 A CB -0.664 18.277 19.000 -0.098 0.000 0.814 79 A HN 0.358 nan 8.150 nan 0.000 0.446 80 L N -0.514 120.657 121.223 -0.086 0.000 2.265 80 L HA -0.159 4.179 4.340 -0.003 0.000 0.215 80 L C 1.306 178.140 176.870 -0.059 0.000 1.117 80 L CA 0.976 55.768 54.840 -0.081 0.000 0.782 80 L CB -0.395 41.612 42.059 -0.087 0.000 0.914 80 L HN 0.290 nan 8.230 nan 0.000 0.441 81 D N -0.015 120.355 120.400 -0.050 0.000 2.355 81 D HA 0.125 4.763 4.640 -0.003 0.000 0.218 81 D C 0.668 176.947 176.300 -0.034 0.000 1.004 81 D CA 0.581 54.558 54.000 -0.039 0.000 0.880 81 D CB 0.253 41.033 40.800 -0.032 0.000 0.911 81 D HN 0.274 nan 8.370 nan 0.000 0.528 82 I N 1.626 122.174 120.570 -0.037 0.000 2.291 82 I HA 0.100 4.269 4.170 -0.003 0.000 0.290 82 I C -1.420 174.677 176.117 -0.033 0.000 1.050 82 I CA -1.930 59.351 61.300 -0.032 0.000 1.245 82 I CB 1.719 39.700 38.000 -0.031 0.000 1.405 82 I HN -0.293 nan 8.210 nan 0.000 0.478 83 P HA -0.265 nan 4.420 nan 0.000 0.216 83 P C 1.684 178.966 177.300 -0.031 0.000 1.167 83 P CA 1.690 64.772 63.100 -0.030 0.000 0.933 83 P CB 0.065 31.751 31.700 -0.023 0.000 0.793 84 M N -1.572 118.014 119.600 -0.023 0.000 2.358 84 M HA -0.069 4.409 4.480 -0.003 0.000 0.264 84 M C 1.792 178.078 176.300 -0.023 0.000 1.064 84 M CA 1.092 56.381 55.300 -0.018 0.000 1.093 84 M CB -1.461 31.135 32.600 -0.008 0.000 1.401 84 M HN -0.174 nan 8.290 nan 0.000 0.440 85 V N 0.789 120.685 119.914 -0.030 0.000 3.241 85 V HA -0.165 3.953 4.120 -0.003 0.000 0.269 85 V C 1.617 177.681 176.094 -0.050 0.000 1.151 85 V CA 1.040 63.318 62.300 -0.037 0.000 1.158 85 V CB -0.834 30.963 31.823 -0.043 0.000 0.764 85 V HN 0.480 nan 8.190 nan 0.000 0.508 86 N N -0.437 118.229 118.700 -0.055 0.000 2.280 86 N HA 0.077 4.815 4.740 -0.003 0.000 0.192 86 N C 0.600 176.055 175.510 -0.091 0.000 1.109 86 N CA 0.128 53.135 53.050 -0.073 0.000 0.855 86 N CB 0.484 38.928 38.487 -0.071 0.000 0.974 86 N HN 0.466 nan 8.380 nan 0.000 0.482 87 Q N -0.265 119.490 119.800 -0.074 0.000 2.252 87 Q HA 0.276 4.614 4.340 -0.003 0.000 0.256 87 Q C -0.177 175.793 176.000 -0.049 0.000 1.020 87 Q CA -0.762 54.978 55.803 -0.105 0.000 0.913 87 Q CB 0.378 29.089 28.738 -0.046 0.000 1.286 87 Q HN 0.154 nan 8.270 nan 0.000 0.480 88 Y N 0.464 120.771 120.300 0.012 0.000 2.987 88 Y HA -0.080 4.469 4.550 -0.002 0.000 0.339 88 Y C 0.909 176.778 175.900 -0.053 0.000 1.272 88 Y CA 0.502 58.596 58.100 -0.011 0.000 1.562 88 Y CB 0.366 38.846 38.460 0.035 0.000 1.253 88 Y HN 0.307 nan 8.280 nan 0.000 0.604 89 S N 4.216 119.973 115.700 0.095 0.000 2.713 89 S HA 0.377 4.846 4.470 -0.003 0.000 0.283 89 S C -2.346 172.215 174.600 -0.066 0.000 1.161 89 S CA -1.441 56.766 58.200 0.013 0.000 0.999 89 S CB 1.100 64.304 63.200 0.007 0.000 1.039 89 S HN 0.359 nan 8.310 nan 0.000 0.548 90 P HA 0.082 nan 4.420 nan 0.000 0.267 90 P C 0.910 178.122 177.300 -0.146 0.000 1.200 90 P CA 0.140 63.184 63.100 -0.095 0.000 0.772 90 P CB 0.264 31.937 31.700 -0.046 0.000 0.855 91 T N 2.075 116.497 114.554 -0.220 0.000 2.737 91 T HA -0.200 4.148 4.350 -0.003 0.000 0.269 91 T C 1.438 176.127 174.700 -0.018 0.000 1.040 91 T CA 1.534 63.505 62.100 -0.214 0.000 1.142 91 T CB -0.333 68.415 68.868 -0.200 0.000 0.861 91 T HN 0.310 nan 8.240 nan 0.000 0.456 92 R N 0.093 120.584 120.500 -0.014 0.000 2.313 92 R HA 0.342 4.681 4.340 -0.003 0.000 0.199 92 R C 0.965 177.266 176.300 0.002 0.000 0.958 92 R CA 0.412 56.518 56.100 0.011 0.000 1.047 92 R CB 0.293 30.590 30.300 -0.006 0.000 0.955 92 R HN 0.498 nan 8.270 nan 0.000 0.481 93 G N 0.788 109.587 108.800 -0.002 0.000 2.335 93 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.592 93 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.592 93 G C -1.309 173.591 174.900 -0.000 0.000 1.442 93 G CA -1.122 43.984 45.100 0.010 0.000 0.976 93 G HN 0.078 nan 8.290 nan 0.000 0.652 94 R N 1.797 122.302 120.500 0.008 0.000 2.491 94 R HA 0.288 4.626 4.340 -0.003 0.000 0.283 94 R C -1.517 174.780 176.300 -0.005 0.000 1.072 94 R CA -1.107 54.993 56.100 -0.000 0.000 1.048 94 R CB 1.001 31.302 30.300 0.003 0.000 0.983 94 R HN 0.263 nan 8.270 nan 0.000 0.450 95 P HA -0.277 nan 4.420 nan 0.000 0.216 95 P C 1.234 178.525 177.300 -0.014 0.000 1.154 95 P CA 1.712 64.804 63.100 -0.013 0.000 0.865 95 P CB 0.173 31.865 31.700 -0.012 0.000 0.789 96 S N -0.374 115.319 115.700 -0.012 0.000 2.359 96 S HA -0.224 4.245 4.470 -0.003 0.000 0.223 96 S C 1.906 176.496 174.600 -0.016 0.000 1.039 96 S CA 1.578 59.770 58.200 -0.012 0.000 1.042 96 S CB -1.726 61.468 63.200 -0.010 0.000 0.915 96 S HN 0.037 nan 8.310 nan 0.000 0.439 97 L N 1.675 122.891 121.223 -0.011 0.000 2.093 97 L HA 0.182 4.520 4.340 -0.003 0.000 0.208 97 L C 2.233 179.070 176.870 -0.054 0.000 1.085 97 L CA 1.320 56.148 54.840 -0.020 0.000 0.755 97 L CB -0.714 41.356 42.059 0.018 0.000 0.904 97 L HN 0.407 nan 8.230 nan 0.000 0.435 98 I N -0.239 120.308 120.570 -0.038 0.000 2.286 98 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 98 I C 1.984 178.070 176.117 -0.050 0.000 1.115 98 I CA 0.935 62.204 61.300 -0.050 0.000 1.392 98 I CB -0.507 37.472 38.000 -0.035 0.000 1.065 98 I HN 0.366 nan 8.210 nan 0.000 0.418 99 N N 0.588 119.267 118.700 -0.036 0.000 2.142 99 N HA -0.120 4.618 4.740 -0.003 0.000 0.186 99 N C 2.015 177.509 175.510 -0.027 0.000 1.023 99 N CA 1.480 54.514 53.050 -0.027 0.000 0.852 99 N CB -0.364 38.112 38.487 -0.019 0.000 0.998 99 N HN 0.200 nan 8.380 nan 0.000 0.424 100 S N 1.038 116.717 115.700 -0.034 0.000 2.383 100 S HA 0.037 4.506 4.470 -0.003 0.000 0.227 100 S C 2.114 176.685 174.600 -0.048 0.000 1.026 100 S CA 0.571 58.753 58.200 -0.031 0.000 0.981 100 S CB -0.186 62.998 63.200 -0.027 0.000 0.818 100 S HN 0.240 nan 8.310 nan 0.000 0.472 101 L N 0.793 121.960 121.223 -0.093 0.000 2.093 101 L HA -0.017 4.322 4.340 -0.003 0.000 0.208 101 L C 2.203 179.105 176.870 0.054 0.000 1.085 101 L CA 1.005 55.795 54.840 -0.083 0.000 0.755 101 L CB -0.487 41.425 42.059 -0.244 0.000 0.904 101 L HN 0.278 nan 8.230 nan 0.000 0.435 102 I N -0.017 120.552 120.570 -0.002 0.000 2.226 102 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 102 I C 2.700 178.839 176.117 0.035 0.000 1.100 102 I CA 1.364 62.669 61.300 0.008 0.000 1.374 102 I CB -0.217 37.772 38.000 -0.019 0.000 1.057 102 I HN 0.246 nan 8.210 nan 0.000 0.413 103 K N 0.908 121.319 120.400 0.019 0.000 2.097 103 K HA -0.210 4.108 4.320 -0.003 0.000 0.205 103 K C 2.183 178.796 176.600 0.022 0.000 1.050 103 K CA 1.258 57.557 56.287 0.020 0.000 0.938 103 K CB 0.001 32.506 32.500 0.009 0.000 0.718 103 K HN 0.149 nan 8.250 nan 0.000 0.442 104 L N 0.076 121.298 121.223 -0.001 0.000 2.072 104 L HA -0.075 4.263 4.340 -0.003 0.000 0.205 104 L C 1.493 178.287 176.870 -0.125 0.000 1.079 104 L CA 1.613 56.400 54.840 -0.089 0.000 0.752 104 L CB -0.270 41.669 42.059 -0.200 0.000 0.906 104 L HN 0.174 nan 8.230 nan 0.000 0.436 105 Y N -1.537 118.803 120.300 0.067 0.000 2.510 105 Y HA 0.111 4.660 4.550 -0.002 0.000 0.273 105 Y C 2.565 178.565 175.900 0.166 0.000 1.119 105 Y CA 0.677 58.865 58.100 0.148 0.000 1.286 105 Y CB -0.195 38.332 38.460 0.113 0.000 1.061 105 Y HN 0.089 nan 8.280 nan 0.000 0.542 106 S N 1.210 117.029 115.700 0.198 0.000 2.365 106 S HA -0.150 4.318 4.470 -0.003 0.000 0.225 106 S C -0.441 174.260 174.600 0.169 0.000 1.039 106 S CA 1.873 60.160 58.200 0.145 0.000 1.033 106 S CB -1.243 62.001 63.200 0.074 0.000 0.887 106 S HN 0.392 nan 8.310 nan 0.000 0.447 107 P HA -0.017 nan 4.420 nan 0.000 0.217 107 P C 1.406 178.785 177.300 0.132 0.000 1.151 107 P CA 0.975 64.141 63.100 0.110 0.000 0.828 107 P CB -0.184 31.562 31.700 0.078 0.000 0.788 108 I N -2.084 118.594 120.570 0.181 0.000 2.179 108 I HA -0.213 3.955 4.170 -0.003 0.000 0.242 108 I C 1.860 178.061 176.117 0.140 0.000 1.088 108 I CA 1.398 62.799 61.300 0.167 0.000 1.357 108 I CB -0.639 37.512 38.000 0.251 0.000 1.051 108 I HN -0.102 nan 8.210 nan 0.000 0.409 109 Y N 0.331 120.695 120.300 0.106 0.000 2.455 109 Y HA 0.068 4.616 4.550 -0.003 0.000 0.398 109 Y C 0.851 176.779 175.900 0.046 0.000 1.386 109 Y CA -0.077 58.063 58.100 0.066 0.000 1.816 109 Y CB 0.090 38.588 38.460 0.064 0.000 1.740 109 Y HN -0.078 nan 8.280 nan 0.000 0.612 110 N N -1.010 117.813 118.700 0.206 0.000 2.588 110 N HA 0.272 5.010 4.740 -0.003 0.000 0.298 110 N C -1.808 173.764 175.510 0.103 0.000 1.718 110 N CA -0.018 53.100 53.050 0.115 0.000 0.888 110 N CB 0.495 39.022 38.487 0.066 0.000 1.389 110 N HN 0.465 nan 8.380 nan 0.000 0.491 111 T N -1.381 113.246 114.554 0.121 0.000 2.883 111 T HA 0.311 4.660 4.350 -0.003 0.000 0.301 111 T C -0.644 174.087 174.700 0.051 0.000 1.158 111 T CA -0.686 61.458 62.100 0.073 0.000 1.007 111 T CB 2.164 71.070 68.868 0.064 0.000 1.186 111 T HN -0.052 nan 8.240 nan 0.000 0.499 112 E N 1.740 121.956 120.200 0.027 0.000 1.941 112 E HA 0.301 4.650 4.350 -0.003 0.000 0.275 112 E C -0.395 176.202 176.600 -0.006 0.000 1.113 112 E CA -0.250 56.159 56.400 0.015 0.000 0.878 112 E CB 0.191 29.897 29.700 0.011 0.000 1.070 112 E HN 0.368 nan 8.360 nan 0.000 0.399 113 L N 4.530 125.739 121.223 -0.022 0.000 2.439 113 L HA 0.153 4.492 4.340 -0.003 0.000 0.269 113 L C 0.721 177.560 176.870 -0.052 0.000 1.179 113 L CA 0.119 54.919 54.840 -0.066 0.000 0.828 113 L CB 0.116 42.102 42.059 -0.121 0.000 1.106 113 L HN 0.356 nan 8.230 nan 0.000 0.467 114 K N 1.879 122.243 120.400 -0.059 0.000 2.313 114 K HA 0.561 4.879 4.320 -0.003 0.000 0.235 114 K C 0.579 177.146 176.600 -0.055 0.000 1.035 114 K CA -0.420 55.840 56.287 -0.046 0.000 0.868 114 K CB 1.089 33.568 32.500 -0.035 0.000 1.232 114 K HN 0.473 nan 8.250 nan 0.000 0.459 115 A N 1.061 123.855 122.820 -0.043 0.000 1.927 115 A HA -0.285 4.033 4.320 -0.003 0.000 0.220 115 A C 1.931 179.486 177.584 -0.049 0.000 1.185 115 A CA 2.382 54.394 52.037 -0.043 0.000 0.639 115 A CB -1.001 17.979 19.000 -0.033 0.000 0.820 115 A HN 0.907 nan 8.150 nan 0.000 0.451 116 E N -0.227 119.944 120.200 -0.047 0.000 2.401 116 E HA -0.178 4.170 4.350 -0.003 0.000 0.199 116 E C 0.910 177.474 176.600 -0.060 0.000 1.023 116 E CA 1.396 57.767 56.400 -0.049 0.000 0.859 116 E CB -0.568 29.106 29.700 -0.044 0.000 0.780 116 E HN 0.805 nan 8.360 nan 0.000 0.523 117 N N 0.083 118.737 118.700 -0.077 0.000 2.236 117 N HA 0.115 4.853 4.740 -0.003 0.000 0.196 117 N C -1.097 174.340 175.510 -0.122 0.000 1.114 117 N CA -0.166 52.820 53.050 -0.107 0.000 0.859 117 N CB 1.339 39.735 38.487 -0.151 0.000 0.982 117 N HN -0.078 nan 8.380 nan 0.000 0.493 118 V N -0.202 119.658 119.914 -0.090 0.000 2.735 118 V HA 0.557 4.675 4.120 -0.003 0.000 0.310 118 V C -0.229 175.843 176.094 -0.037 0.000 1.061 118 V CA -0.646 61.608 62.300 -0.077 0.000 0.913 118 V CB 2.066 33.836 31.823 -0.088 0.000 1.005 118 V HN -0.127 nan 8.190 nan 0.000 0.428 119 T N 2.666 117.218 114.554 -0.004 0.000 3.105 119 T HA 0.529 4.877 4.350 -0.003 0.000 0.321 119 T C -1.193 173.525 174.700 0.029 0.000 1.135 119 T CA -0.236 61.863 62.100 -0.002 0.000 1.053 119 T CB 1.539 70.397 68.868 -0.016 0.000 1.133 119 T HN 0.405 nan 8.240 nan 0.000 0.463 120 V N 5.105 125.022 119.914 0.005 0.000 2.509 120 V HA 0.695 4.813 4.120 -0.003 0.000 0.284 120 V C 0.890 176.855 176.094 -0.215 0.000 1.047 120 V CA -0.427 61.893 62.300 0.033 0.000 0.952 120 V CB 1.390 33.259 31.823 0.077 0.000 0.988 120 V HN 1.070 nan 8.190 nan 0.000 0.469 121 T N 0.056 114.491 114.554 -0.197 0.000 2.888 121 T HA 0.368 4.716 4.350 -0.003 0.000 0.288 121 T C -0.026 174.622 174.700 -0.087 0.000 1.063 121 T CA -0.644 61.183 62.100 -0.454 0.000 1.010 121 T CB 1.724 70.419 68.868 -0.288 0.000 1.214 121 T HN 0.429 nan 8.240 nan 0.000 0.533 122 T N 1.903 116.499 114.554 0.071 0.000 3.945 122 T HA 0.586 4.935 4.350 -0.003 0.000 0.306 122 T C 0.669 175.421 174.700 0.086 0.000 1.475 122 T CA 0.473 62.656 62.100 0.138 0.000 1.177 122 T CB -1.069 67.928 68.868 0.215 0.000 1.272 122 T HN 1.365 nan 8.240 nan 0.000 0.930 123 G N 1.100 109.923 108.800 0.039 0.000 2.699 123 G HA2 0.089 4.047 3.960 -0.003 0.000 0.686 123 G HA3 0.089 4.047 3.960 -0.003 0.000 0.686 123 G C 0.699 175.566 174.900 -0.055 0.000 1.301 123 G CA -0.488 44.608 45.100 -0.005 0.000 0.816 123 G HN 0.561 nan 8.290 nan 0.000 0.595 124 A N 0.464 123.216 122.820 -0.115 0.000 1.930 124 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 124 A C 2.268 179.839 177.584 -0.020 0.000 1.175 124 A CA 2.328 54.285 52.037 -0.134 0.000 0.627 124 A CB -0.647 18.218 19.000 -0.224 0.000 0.815 124 A HN 1.661 nan 8.150 nan 0.000 0.443 125 N N 0.626 119.355 118.700 0.048 0.000 2.043 125 N HA -0.218 4.520 4.740 -0.003 0.000 0.193 125 N C 1.522 177.103 175.510 0.120 0.000 1.037 125 N CA 1.653 54.791 53.050 0.147 0.000 0.851 125 N CB -0.645 37.960 38.487 0.196 0.000 1.027 125 N HN 0.537 nan 8.380 nan 0.000 0.422 126 E N 0.521 120.779 120.200 0.097 0.000 2.347 126 E HA -0.021 4.327 4.350 -0.003 0.000 0.196 126 E C 1.741 178.398 176.600 0.096 0.000 1.008 126 E CA 0.761 57.227 56.400 0.110 0.000 0.852 126 E CB -0.370 29.410 29.700 0.134 0.000 0.783 126 E HN 0.555 nan 8.360 nan 0.000 0.505 127 G N 1.084 109.909 108.800 0.041 0.000 2.408 127 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.215 127 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.215 127 G C 1.702 176.611 174.900 0.015 0.000 1.156 127 G CA 0.260 45.362 45.100 0.003 0.000 0.793 127 G HN 0.223 nan 8.290 nan 0.000 0.535 128 I N 0.289 120.873 120.570 0.023 0.000 2.315 128 I HA -0.079 4.090 4.170 -0.003 0.000 0.248 128 I C 2.590 178.723 176.117 0.026 0.000 1.117 128 I CA 0.507 61.815 61.300 0.014 0.000 1.404 128 I CB -0.081 37.948 38.000 0.049 0.000 1.071 128 I HN 0.121 nan 8.210 nan 0.000 0.419 129 L N 0.001 121.260 121.223 0.060 0.000 2.046 129 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 129 L C 2.639 179.541 176.870 0.053 0.000 1.077 129 L CA 1.547 56.422 54.840 0.058 0.000 0.747 129 L CB -0.154 41.953 42.059 0.080 0.000 0.896 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 S N -0.946 114.798 115.700 0.074 0.000 2.368 130 S HA -0.203 4.265 4.470 -0.003 0.000 0.225 130 S C 1.999 176.638 174.600 0.065 0.000 1.030 130 S CA 1.421 59.675 58.200 0.090 0.000 0.999 130 S CB -0.438 62.840 63.200 0.131 0.000 0.844 130 S HN 0.575 nan 8.310 nan 0.000 0.459 131 C N 1.281 120.605 119.300 0.040 0.000 2.432 131 C HA 0.003 4.462 4.460 -0.003 0.000 0.277 131 C C 2.508 177.503 174.990 0.010 0.000 1.249 131 C CA 0.484 59.517 59.018 0.026 0.000 1.725 131 C CB -1.516 26.223 27.740 -0.002 0.000 2.028 131 C HN 0.520 nan 8.230 nan 0.000 0.477 132 L N 0.031 121.249 121.223 -0.009 0.000 2.017 132 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 132 L C 2.687 179.547 176.870 -0.017 0.000 1.073 132 L CA 1.670 56.493 54.840 -0.029 0.000 0.745 132 L CB -0.575 41.459 42.059 -0.041 0.000 0.894 132 L HN 0.398 nan 8.230 nan 0.000 0.432 133 M N -0.412 119.191 119.600 0.005 0.000 2.213 133 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 133 M C 1.939 178.252 176.300 0.022 0.000 1.062 133 M CA 1.887 57.192 55.300 0.009 0.000 1.105 133 M CB -0.291 32.325 32.600 0.025 0.000 1.385 133 M HN 0.273 nan 8.290 nan 0.000 0.417 134 G N -0.004 108.826 108.800 0.050 0.000 2.484 134 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.218 134 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.218 134 G C 1.217 176.116 174.900 -0.001 0.000 1.130 134 G CA 0.391 45.544 45.100 0.090 0.000 0.784 134 G HN 0.490 nan 8.290 nan 0.000 0.543 135 L N -0.279 120.921 121.223 -0.038 0.000 2.575 135 L HA 0.390 4.728 4.340 -0.003 0.000 0.228 135 L C 0.571 177.382 176.870 -0.097 0.000 1.075 135 L CA -0.171 54.608 54.840 -0.103 0.000 0.867 135 L CB 0.071 42.086 42.059 -0.073 0.000 1.097 135 L HN -0.004 nan 8.230 nan 0.000 0.485 136 L N 1.287 122.468 121.223 -0.070 0.000 2.326 136 L HA 0.325 4.663 4.340 -0.003 0.000 0.278 136 L C -0.473 176.360 176.870 -0.063 0.000 1.092 136 L CA -0.102 54.698 54.840 -0.067 0.000 0.810 136 L CB 0.675 42.696 42.059 -0.062 0.000 1.153 136 L HN 0.185 nan 8.230 nan 0.000 0.439 137 N N 1.068 119.731 118.700 -0.061 0.000 2.292 137 N HA 0.434 5.172 4.740 -0.003 0.000 0.303 137 N C -0.466 175.016 175.510 -0.047 0.000 1.140 137 N CA -0.547 52.472 53.050 -0.052 0.000 0.788 137 N CB 2.209 40.665 38.487 -0.052 0.000 1.361 137 N HN 0.672 nan 8.380 nan 0.000 0.489 138 A N 0.095 122.891 122.820 -0.040 0.000 2.580 138 A HA 0.369 4.687 4.320 -0.003 0.000 0.244 138 A C 1.362 178.925 177.584 -0.035 0.000 1.045 138 A CA 1.241 53.256 52.037 -0.036 0.000 0.761 138 A CB -0.845 18.138 19.000 -0.028 0.000 0.962 138 A HN 1.015 nan 8.150 nan 0.000 0.512 139 G N 2.259 111.037 108.800 -0.036 0.000 2.234 139 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.235 139 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.235 139 G C 0.084 174.959 174.900 -0.041 0.000 0.997 139 G CA 0.359 45.439 45.100 -0.033 0.000 0.623 139 G HN 0.865 nan 8.290 nan 0.000 0.514 140 D N 1.488 121.859 120.400 -0.048 0.000 2.390 140 D HA 0.472 5.110 4.640 -0.003 0.000 0.236 140 D C 0.711 176.972 176.300 -0.064 0.000 1.189 140 D CA 0.617 54.584 54.000 -0.056 0.000 0.887 140 D CB 0.478 41.240 40.800 -0.062 0.000 1.198 140 D HN 0.554 nan 8.370 nan 0.000 0.444 141 E N -0.246 119.911 120.200 -0.071 0.000 2.227 141 E HA 0.572 4.921 4.350 -0.003 0.000 0.268 141 E C -1.075 175.462 176.600 -0.106 0.000 0.907 141 E CA -0.923 55.425 56.400 -0.088 0.000 0.786 141 E CB 2.277 31.927 29.700 -0.083 0.000 1.191 141 E HN 0.024 nan 8.360 nan 0.000 0.411 142 V N 3.767 123.598 119.914 -0.138 0.000 2.577 142 V HA 0.367 4.486 4.120 -0.003 0.000 0.303 142 V C -0.382 175.585 176.094 -0.212 0.000 1.042 142 V CA -0.645 61.561 62.300 -0.158 0.000 0.872 142 V CB 1.634 33.360 31.823 -0.163 0.000 0.998 142 V HN 0.602 nan 8.190 nan 0.000 0.423 143 I N 5.491 125.943 120.570 -0.197 0.000 2.365 143 I HA 0.513 4.681 4.170 -0.003 0.000 0.291 143 I C -0.085 175.805 176.117 -0.378 0.000 1.004 143 I CA -0.447 60.702 61.300 -0.252 0.000 1.311 143 I CB 1.651 39.578 38.000 -0.121 0.000 1.401 143 I HN 0.536 nan 8.210 nan 0.000 0.491 144 V N 3.228 122.900 119.914 -0.404 0.000 2.960 144 V HA 0.588 4.707 4.120 -0.003 0.000 0.315 144 V C -0.899 175.035 176.094 -0.266 0.000 1.087 144 V CA -0.873 61.251 62.300 -0.294 0.000 0.982 144 V CB 1.946 33.725 31.823 -0.074 0.000 1.039 144 V HN 0.440 nan 8.190 nan 0.000 0.437 145 F N 0.585 120.695 119.950 0.268 0.000 2.436 145 F HA 0.586 5.112 4.527 -0.002 0.000 0.340 145 F C 0.603 176.614 175.800 0.351 0.000 1.113 145 F CA -0.414 57.750 58.000 0.274 0.000 1.022 145 F CB 1.676 40.789 39.000 0.188 0.000 1.128 145 F HN 0.588 nan 8.300 nan 0.000 0.466 146 E N 4.836 125.304 120.200 0.447 0.000 2.301 146 E HA 0.240 4.588 4.350 -0.003 0.000 0.275 146 E C -2.397 174.170 176.600 -0.054 0.000 1.030 146 E CA -2.041 54.397 56.400 0.064 0.000 0.852 146 E CB 0.777 30.397 29.700 -0.132 0.000 1.060 146 E HN 0.198 nan 8.360 nan 0.000 0.401 147 P HA 0.035 nan 4.420 nan 0.000 0.280 147 P C -0.969 176.325 177.300 -0.009 0.000 1.244 147 P CA -0.193 62.658 63.100 -0.416 0.000 0.784 147 P CB 0.248 31.830 31.700 -0.196 0.000 0.913 148 F N 1.997 122.007 119.950 0.099 0.000 2.380 148 F HA 0.579 5.105 4.527 -0.001 0.000 0.321 148 F C -0.118 175.576 175.800 -0.177 0.000 1.103 148 F CA -2.060 55.994 58.000 0.090 0.000 1.067 148 F CB -0.053 39.086 39.000 0.232 0.000 1.265 148 F HN 0.110 nan 8.300 nan 0.000 0.517 149 F N 3.331 123.029 119.950 -0.420 0.000 2.495 149 F HA 0.175 4.700 4.527 -0.003 0.000 0.365 149 F C 1.486 177.133 175.800 -0.254 0.000 1.090 149 F CA -1.042 56.531 58.000 -0.712 0.000 1.235 149 F CB 0.364 38.580 39.000 -1.306 0.000 1.119 149 F HN 0.686 nan 8.300 nan 0.000 0.562 150 D N 2.476 122.554 120.400 -0.537 0.000 2.116 150 D HA -0.304 4.335 4.640 -0.003 0.000 0.193 150 D C 1.559 177.786 176.300 -0.122 0.000 0.998 150 D CA 1.743 55.712 54.000 -0.052 0.000 0.836 150 D CB -0.722 40.153 40.800 0.125 0.000 0.951 150 D HN 0.682 nan 8.370 nan 0.000 0.449 151 Q N -1.033 118.520 119.800 -0.412 0.000 2.291 151 Q HA -0.154 4.184 4.340 -0.003 0.000 0.206 151 Q C 1.713 177.810 176.000 0.163 0.000 0.976 151 Q CA 0.945 56.706 55.803 -0.071 0.000 0.875 151 Q CB -0.390 28.337 28.738 -0.018 0.000 0.927 151 Q HN 0.370 nan 8.270 nan 0.000 0.450 152 Y N -0.161 120.185 120.300 0.076 0.000 2.128 152 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 152 Y C 1.962 177.829 175.900 -0.055 0.000 1.154 152 Y CA 0.676 58.804 58.100 0.046 0.000 1.149 152 Y CB -0.769 37.722 38.460 0.051 0.000 0.976 152 Y HN 0.156 nan 8.280 nan 0.000 0.505 153 I N 0.921 121.522 120.570 0.052 0.000 2.076 153 I HA -0.230 3.938 4.170 -0.003 0.000 0.237 153 I C -0.105 176.037 176.117 0.042 0.000 1.059 153 I CA 1.643 62.924 61.300 -0.030 0.000 1.317 153 I CB -2.882 35.070 38.000 -0.080 0.000 1.037 153 I HN 0.117 nan 8.210 nan 0.000 0.398 154 P HA -0.138 nan 4.420 nan 0.000 0.217 154 P C 1.234 178.505 177.300 -0.047 0.000 1.150 154 P CA 1.586 64.729 63.100 0.071 0.000 0.832 154 P CB -0.191 31.612 31.700 0.171 0.000 0.787 155 N N 0.233 118.948 118.700 0.025 0.000 2.069 155 N HA -0.126 4.612 4.740 -0.003 0.000 0.191 155 N C 1.999 177.482 175.510 -0.045 0.000 1.031 155 N CA 1.082 54.139 53.050 0.012 0.000 0.852 155 N CB -1.024 37.510 38.487 0.078 0.000 1.018 155 N HN 0.216 nan 8.380 nan 0.000 0.423 156 I N 1.166 121.706 120.570 -0.049 0.000 2.163 156 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 156 I C 1.964 178.013 176.117 -0.114 0.000 1.081 156 I CA 1.206 62.454 61.300 -0.086 0.000 1.353 156 I CB -0.216 37.722 38.000 -0.103 0.000 1.054 156 I HN 0.186 nan 8.210 nan 0.000 0.407 157 E N 0.623 120.745 120.200 -0.130 0.000 2.106 157 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 157 E C 2.262 178.650 176.600 -0.353 0.000 0.984 157 E CA 0.989 57.277 56.400 -0.187 0.000 0.806 157 E CB -0.101 29.555 29.700 -0.074 0.000 0.750 157 E HN 0.474 nan 8.360 nan 0.000 0.458 158 L N 0.184 121.146 121.223 -0.434 0.000 2.275 158 L HA -0.137 4.202 4.340 -0.003 0.000 0.215 158 L C 1.773 178.521 176.870 -0.203 0.000 1.119 158 L CA 0.353 54.948 54.840 -0.409 0.000 0.790 158 L CB -0.036 41.833 42.059 -0.316 0.000 0.919 158 L HN 0.266 nan 8.230 nan 0.000 0.443 159 C N 0.105 119.317 119.300 -0.147 0.000 2.673 159 C HA 0.358 4.816 4.460 -0.003 0.000 0.274 159 C C 1.747 176.686 174.990 -0.085 0.000 1.276 159 C CA 0.277 59.241 59.018 -0.090 0.000 1.701 159 C CB -1.062 26.638 27.740 -0.066 0.000 1.836 159 C HN 0.800 nan 8.230 nan 0.000 0.596 160 G N 0.522 109.260 108.800 -0.104 0.000 2.157 160 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.248 160 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.248 160 G C 0.348 175.207 174.900 -0.069 0.000 0.979 160 G CA 0.017 45.070 45.100 -0.077 0.000 0.650 160 G HN 0.784 nan 8.290 nan 0.000 0.529 161 G N -0.452 108.299 108.800 -0.082 0.000 2.507 161 G HA2 0.542 4.500 3.960 -0.003 0.000 0.271 161 G HA3 0.542 4.500 3.960 -0.003 0.000 0.271 161 G C -0.170 174.688 174.900 -0.070 0.000 1.189 161 G CA 0.127 45.180 45.100 -0.078 0.000 0.859 161 G HN 0.546 nan 8.290 nan 0.000 0.542 162 K N 0.880 121.238 120.400 -0.072 0.000 2.358 162 K HA 0.473 4.791 4.320 -0.003 0.000 0.260 162 K C -0.610 175.923 176.600 -0.112 0.000 0.956 162 K CA -0.625 55.625 56.287 -0.061 0.000 0.834 162 K CB 1.545 34.020 32.500 -0.042 0.000 1.102 162 K HN 0.226 nan 8.250 nan 0.000 0.431 163 V N 4.001 123.826 119.914 -0.147 0.000 2.583 163 V HA 0.207 4.325 4.120 -0.003 0.000 0.287 163 V C -0.125 175.740 176.094 -0.383 0.000 1.051 163 V CA -0.693 61.404 62.300 -0.339 0.000 1.010 163 V CB 1.350 32.859 31.823 -0.523 0.000 0.988 163 V HN 0.495 nan 8.190 nan 0.000 0.478 164 V N 5.108 124.764 119.914 -0.430 0.000 2.444 164 V HA 0.425 4.543 4.120 -0.003 0.000 0.294 164 V C -1.002 174.897 176.094 -0.325 0.000 1.022 164 V CA -0.683 61.472 62.300 -0.243 0.000 0.850 164 V CB 1.462 33.212 31.823 -0.123 0.000 0.992 164 V HN 0.736 nan 8.190 nan 0.000 0.426 165 Y N 3.777 124.128 120.300 0.084 0.000 2.328 165 Y HA 0.635 5.184 4.550 -0.002 0.000 0.337 165 Y C 0.139 176.214 175.900 0.292 0.000 1.008 165 Y CA -0.746 57.464 58.100 0.184 0.000 1.129 165 Y CB 1.886 40.478 38.460 0.220 0.000 1.185 165 Y HN 0.416 nan 8.280 nan 0.000 0.476 166 V N 6.418 126.565 119.914 0.389 0.000 2.525 166 V HA 0.626 4.744 4.120 -0.003 0.000 0.299 166 V C -2.702 173.678 176.094 0.477 0.000 1.034 166 V CA -2.709 59.834 62.300 0.405 0.000 0.863 166 V CB 2.043 34.134 31.823 0.447 0.000 0.999 166 V HN 0.561 nan 8.190 nan 0.000 0.423 167 P HA 0.356 nan 4.420 nan 0.000 0.277 167 P C -0.474 176.974 177.300 0.247 0.000 1.240 167 P CA -0.238 63.052 63.100 0.316 0.000 0.798 167 P CB 1.330 33.174 31.700 0.239 0.000 0.979 168 I N 2.778 123.493 120.570 0.242 0.000 2.291 168 I HA 0.149 4.318 4.170 -0.003 0.000 0.290 168 I C 0.658 176.919 176.117 0.239 0.000 1.050 168 I CA -0.549 60.841 61.300 0.151 0.000 1.245 168 I CB -0.013 38.052 38.000 0.107 0.000 1.405 168 I HN 0.153 nan 8.210 nan 0.000 0.478 169 N N 9.130 127.882 118.700 0.086 0.000 2.497 169 N HA 0.183 4.921 4.740 -0.003 0.000 0.268 169 N C -2.331 173.061 175.510 -0.197 0.000 1.171 169 N CA -0.979 52.061 53.050 -0.017 0.000 0.948 169 N CB 0.491 38.937 38.487 -0.070 0.000 1.069 169 N HN 0.319 nan 8.380 nan 0.000 0.460 170 P HA 0.277 nan 4.420 nan 0.000 0.276 170 P C -2.625 174.208 177.300 -0.778 0.000 1.244 170 P CA -1.307 60.933 63.100 -1.433 0.000 0.801 170 P CB 0.041 30.746 31.700 -1.658 0.000 1.006 171 P HA 0.083 nan 4.420 nan 0.000 0.269 171 P C 0.929 178.049 177.300 -0.299 0.000 1.215 171 P CA 0.022 62.896 63.100 -0.377 0.000 0.780 171 P CB 0.229 31.757 31.700 -0.287 0.000 0.898 172 K N 1.541 121.823 120.400 -0.196 0.000 2.362 172 K HA -0.105 4.214 4.320 -0.003 0.000 0.200 172 K C 0.894 177.416 176.600 -0.131 0.000 1.046 172 K CA 1.330 57.526 56.287 -0.152 0.000 0.952 172 K CB -0.193 32.242 32.500 -0.108 0.000 0.753 172 K HN 0.510 nan 8.250 nan 0.000 0.466 173 E N 0.709 120.832 120.200 -0.129 0.000 2.489 173 E HA 0.002 4.350 4.350 -0.003 0.000 0.193 173 E C 1.361 177.900 176.600 -0.102 0.000 1.057 173 E CA -0.174 56.167 56.400 -0.099 0.000 0.866 173 E CB -0.151 29.499 29.700 -0.083 0.000 0.916 173 E HN 0.007 nan 8.360 nan 0.000 0.500 174 L N 1.770 122.908 121.223 -0.141 0.000 2.054 174 L HA -0.277 4.062 4.340 -0.003 0.000 0.220 174 L C 1.044 177.883 176.870 -0.052 0.000 1.081 174 L CA 2.359 57.128 54.840 -0.119 0.000 0.780 174 L CB -0.167 41.782 42.059 -0.183 0.000 0.893 174 L HN 0.241 nan 8.230 nan 0.000 0.438 175 D N -3.115 117.255 120.400 -0.051 0.000 2.525 175 D HA 0.033 4.671 4.640 -0.003 0.000 0.229 175 D C 1.230 177.512 176.300 -0.030 0.000 1.202 175 D CA -0.001 53.984 54.000 -0.024 0.000 0.828 175 D CB 0.071 40.864 40.800 -0.012 0.000 1.008 175 D HN 0.554 nan 8.370 nan 0.000 0.493 176 Q N -0.060 119.714 119.800 -0.042 0.000 2.471 176 Q HA 0.239 4.577 4.340 -0.003 0.000 0.241 176 Q C 0.490 176.464 176.000 -0.044 0.000 0.886 176 Q CA 0.213 55.992 55.803 -0.040 0.000 0.953 176 Q CB 0.764 29.475 28.738 -0.044 0.000 1.108 176 Q HN 0.272 nan 8.270 nan 0.000 0.575 177 R N -0.274 120.192 120.500 -0.057 0.000 2.734 177 R HA 0.405 4.743 4.340 -0.003 0.000 0.271 177 R C -1.273 174.961 176.300 -0.111 0.000 1.021 177 R CA -1.010 55.045 56.100 -0.075 0.000 0.893 177 R CB 0.438 30.697 30.300 -0.067 0.000 1.244 177 R HN -0.236 nan 8.270 nan 0.000 0.464 178 N N 0.718 119.311 118.700 -0.179 0.000 2.395 178 N HA 0.117 4.856 4.740 -0.003 0.000 0.246 178 N C -0.504 174.905 175.510 -0.169 0.000 1.246 178 N CA 0.622 53.491 53.050 -0.302 0.000 0.879 178 N CB 0.743 38.939 38.487 -0.486 0.000 1.098 178 N HN 0.722 nan 8.380 nan 0.000 0.444 179 T N -1.370 113.112 114.554 -0.120 0.000 2.858 179 T HA 0.733 5.081 4.350 -0.003 0.000 0.285 179 T C 0.003 174.714 174.700 0.019 0.000 1.052 179 T CA -1.019 61.064 62.100 -0.028 0.000 1.009 179 T CB 1.735 70.614 68.868 0.018 0.000 1.241 179 T HN 0.358 nan 8.240 nan 0.000 0.542 180 R N -0.999 119.537 120.500 0.060 0.000 2.832 180 R HA 0.649 4.988 4.340 -0.003 0.000 0.271 180 R C 1.600 177.979 176.300 0.132 0.000 0.996 180 R CA -0.840 55.302 56.100 0.070 0.000 0.977 180 R CB 0.941 31.263 30.300 0.036 0.000 1.168 180 R HN 0.835 nan 8.270 nan 0.000 0.482 181 G N 0.553 109.390 108.800 0.062 0.000 2.442 181 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.219 181 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.219 181 G C 0.839 175.736 174.900 -0.005 0.000 1.141 181 G CA 0.556 45.651 45.100 -0.008 0.000 0.763 181 G HN 0.668 nan 8.290 nan 0.000 0.554 182 E N 0.301 120.493 120.200 -0.013 0.000 2.331 182 E HA -0.111 4.238 4.350 -0.003 0.000 0.199 182 E C 2.199 178.795 176.600 -0.007 0.000 1.008 182 E CA 0.687 57.064 56.400 -0.038 0.000 0.843 182 E CB -0.023 29.667 29.700 -0.018 0.000 0.761 182 E HN 0.610 nan 8.360 nan 0.000 0.507 183 E N -0.579 119.651 120.200 0.050 0.000 2.371 183 E HA -0.084 4.265 4.350 -0.003 0.000 0.194 183 E C -0.311 176.282 176.600 -0.011 0.000 1.012 183 E CA 0.099 56.505 56.400 0.009 0.000 0.860 183 E CB 0.123 29.816 29.700 -0.011 0.000 0.811 183 E HN 0.190 nan 8.360 nan 0.000 0.502 184 W N 2.159 123.366 121.300 -0.155 0.000 2.335 184 W HA 0.174 4.832 4.660 -0.003 0.000 0.306 184 W C 0.349 176.729 176.519 -0.231 0.000 1.216 184 W CA -0.173 57.068 57.345 -0.173 0.000 1.237 184 W CB 0.910 30.249 29.460 -0.202 0.000 1.243 184 W HN -0.206 nan 8.180 nan 0.000 0.493 185 T N 1.195 115.737 114.554 -0.020 0.000 2.906 185 T HA 0.689 5.037 4.350 -0.003 0.000 0.295 185 T C -0.525 174.071 174.700 -0.173 0.000 1.061 185 T CA -0.940 61.091 62.100 -0.115 0.000 1.000 185 T CB 1.293 70.098 68.868 -0.105 0.000 1.103 185 T HN 0.215 nan 8.240 nan 0.000 0.486 186 I N 2.038 122.392 120.570 -0.360 0.000 2.472 186 I HA 0.255 4.423 4.170 -0.003 0.000 0.290 186 I C 0.085 175.871 176.117 -0.552 0.000 1.016 186 I CA -0.493 60.487 61.300 -0.534 0.000 1.348 186 I CB 0.900 38.277 38.000 -1.039 0.000 1.417 186 I HN 0.712 nan 8.210 nan 0.000 0.521 187 D N 5.858 126.096 120.400 -0.271 0.000 2.441 187 D HA 0.132 4.771 4.640 -0.003 0.000 0.221 187 D C 0.658 176.943 176.300 -0.025 0.000 1.156 187 D CA -0.116 53.815 54.000 -0.114 0.000 0.896 187 D CB 0.319 41.110 40.800 -0.014 0.000 1.028 187 D HN 0.329 nan 8.370 nan 0.000 0.509 188 F N 1.547 121.580 119.950 0.139 0.000 2.333 188 F HA -0.093 4.432 4.527 -0.003 0.000 0.300 188 F C 2.288 178.216 175.800 0.215 0.000 1.083 188 F CA 0.663 58.792 58.000 0.215 0.000 1.395 188 F CB 0.197 39.288 39.000 0.151 0.000 1.056 188 F HN 0.442 nan 8.300 nan 0.000 0.529 189 E N 0.398 120.774 120.200 0.292 0.000 2.112 189 E HA -0.229 4.119 4.350 -0.003 0.000 0.190 189 E C 2.202 178.894 176.600 0.153 0.000 0.979 189 E CA 0.749 57.262 56.400 0.189 0.000 0.814 189 E CB -0.181 29.596 29.700 0.128 0.000 0.762 189 E HN 0.471 nan 8.360 nan 0.000 0.460 190 Q N -0.289 119.604 119.800 0.156 0.000 2.079 190 Q HA -0.191 4.147 4.340 -0.003 0.000 0.200 190 Q C 2.018 178.120 176.000 0.170 0.000 0.974 190 Q CA 1.485 57.366 55.803 0.130 0.000 0.840 190 Q CB -0.226 28.581 28.738 0.115 0.000 0.898 190 Q HN 0.374 nan 8.270 nan 0.000 0.430 191 F N 1.760 121.792 119.950 0.137 0.000 2.026 191 F HA -0.225 4.301 4.527 -0.002 0.000 0.296 191 F C 2.179 178.042 175.800 0.104 0.000 1.133 191 F CA 2.290 60.400 58.000 0.184 0.000 1.188 191 F CB -0.622 38.579 39.000 0.335 0.000 0.968 191 F HN 0.175 nan 8.300 nan 0.000 0.476 192 E N 0.199 120.302 120.200 -0.162 0.000 2.118 192 E HA -0.305 4.043 4.350 -0.003 0.000 0.195 192 E C 2.244 178.659 176.600 -0.309 0.000 0.992 192 E CA 1.567 57.743 56.400 -0.375 0.000 0.804 192 E CB -0.291 29.373 29.700 -0.059 0.000 0.741 192 E HN 0.449 nan 8.360 nan 0.000 0.458 193 K N -0.556 119.772 120.400 -0.120 0.000 2.360 193 K HA -0.065 4.254 4.320 -0.003 0.000 0.201 193 K C 1.588 178.124 176.600 -0.107 0.000 1.046 193 K CA 0.874 57.117 56.287 -0.074 0.000 0.945 193 K CB 0.007 32.506 32.500 -0.002 0.000 0.750 193 K HN 0.180 nan 8.250 nan 0.000 0.464 194 A N 0.423 123.144 122.820 -0.165 0.000 2.218 194 A HA 0.148 4.467 4.320 -0.003 0.000 0.209 194 A C 0.632 178.087 177.584 -0.216 0.000 1.168 194 A CA -0.041 51.912 52.037 -0.140 0.000 0.804 194 A CB -0.070 18.883 19.000 -0.077 0.000 0.834 194 A HN 0.152 nan 8.150 nan 0.000 0.482 195 I N 1.962 122.323 120.570 -0.349 0.000 2.471 195 I HA 0.184 4.353 4.170 -0.003 0.000 0.286 195 I C 0.953 176.962 176.117 -0.180 0.000 1.079 195 I CA 0.016 61.107 61.300 -0.348 0.000 1.398 195 I CB 1.114 38.742 38.000 -0.619 0.000 1.403 195 I HN 0.354 nan 8.210 nan 0.000 0.530 196 T N 0.597 115.086 114.554 -0.109 0.000 2.762 196 T HA 0.232 4.580 4.350 -0.003 0.000 0.272 196 T C 0.997 175.684 174.700 -0.022 0.000 0.982 196 T CA -0.081 61.990 62.100 -0.047 0.000 1.013 196 T CB 1.437 70.280 68.868 -0.042 0.000 1.309 196 T HN 0.541 nan 8.240 nan 0.000 0.572 197 S N -0.591 115.102 115.700 -0.010 0.000 2.481 197 S HA 0.035 4.503 4.470 -0.003 0.000 0.231 197 S C 1.504 176.092 174.600 -0.021 0.000 0.996 197 S CA 0.270 58.466 58.200 -0.007 0.000 0.942 197 S CB -0.602 62.595 63.200 -0.006 0.000 0.768 197 S HN 0.708 nan 8.310 nan 0.000 0.520 198 K N 1.063 121.444 120.400 -0.030 0.000 2.365 198 K HA 0.109 4.427 4.320 -0.003 0.000 0.197 198 K C -0.058 176.513 176.600 -0.049 0.000 1.042 198 K CA 0.403 56.667 56.287 -0.038 0.000 0.987 198 K CB -0.059 32.419 32.500 -0.038 0.000 0.779 198 K HN 0.275 nan 8.250 nan 0.000 0.484 199 T N 2.004 116.525 114.554 -0.054 0.000 2.754 199 T HA 0.009 4.357 4.350 -0.003 0.000 0.282 199 T C 0.880 175.549 174.700 -0.050 0.000 0.923 199 T CA 0.268 62.329 62.100 -0.066 0.000 1.164 199 T CB 0.902 69.717 68.868 -0.089 0.000 0.873 199 T HN 0.030 nan 8.240 nan 0.000 0.537 200 K N 2.801 123.167 120.400 -0.057 0.000 2.128 200 K HA 0.417 4.735 4.320 -0.003 0.000 0.202 200 K C 0.521 177.095 176.600 -0.042 0.000 1.050 200 K CA 0.516 56.772 56.287 -0.051 0.000 0.966 200 K CB 0.344 32.806 32.500 -0.063 0.000 0.759 200 K HN 0.690 nan 8.250 nan 0.000 0.454 201 A N -0.804 121.985 122.820 -0.052 0.000 2.602 201 A HA 0.638 4.956 4.320 -0.003 0.000 0.290 201 A C -1.687 175.868 177.584 -0.049 0.000 1.114 201 A CA -0.411 51.601 52.037 -0.042 0.000 0.683 201 A CB 1.554 20.518 19.000 -0.060 0.000 1.281 201 A HN 0.004 nan 8.150 nan 0.000 0.416 202 V N 0.896 120.793 119.914 -0.029 0.000 2.735 202 V HA 0.707 4.825 4.120 -0.003 0.000 0.310 202 V C -1.305 174.726 176.094 -0.104 0.000 1.061 202 V CA -0.743 61.528 62.300 -0.049 0.000 0.913 202 V CB 1.578 33.466 31.823 0.109 0.000 1.005 202 V HN 0.716 nan 8.190 nan 0.000 0.428 203 I N 6.858 127.313 120.570 -0.191 0.000 2.339 203 I HA 0.472 4.640 4.170 -0.003 0.000 0.290 203 I C -0.708 175.387 176.117 -0.036 0.000 0.994 203 I CA -0.500 60.672 61.300 -0.213 0.000 1.191 203 I CB 1.668 39.367 38.000 -0.500 0.000 1.343 203 I HN 0.505 nan 8.210 nan 0.000 0.458 204 I N 7.364 127.933 120.570 -0.003 0.000 2.433 204 I HA 0.328 4.496 4.170 -0.003 0.000 0.292 204 I C -0.546 175.577 176.117 0.011 0.000 1.001 204 I CA -0.206 61.111 61.300 0.028 0.000 1.119 204 I CB 1.476 39.398 38.000 -0.131 0.000 1.289 204 I HN 0.557 nan 8.210 nan 0.000 0.438 205 N N 4.904 123.659 118.700 0.092 0.000 2.518 205 N HA 0.396 5.134 4.740 -0.003 0.000 0.254 205 N C -1.445 174.184 175.510 0.198 0.000 0.979 205 N CA -0.119 53.018 53.050 0.146 0.000 0.930 205 N CB 0.828 39.426 38.487 0.185 0.000 1.152 205 N HN 0.647 nan 8.380 nan 0.000 0.505 206 T N 3.423 118.094 114.554 0.196 0.000 2.991 206 T HA 0.407 4.756 4.350 -0.003 0.000 0.303 206 T C -2.924 171.997 174.700 0.368 0.000 1.015 206 T CA -1.389 60.922 62.100 0.352 0.000 1.007 206 T CB 1.583 70.670 68.868 0.366 0.000 1.034 206 T HN 0.275 nan 8.240 nan 0.000 0.446 207 P HA 0.178 nan 4.420 nan 0.000 0.268 207 P C -0.876 176.541 177.300 0.194 0.000 1.205 207 P CA -0.100 63.122 63.100 0.203 0.000 0.771 207 P CB 0.174 31.880 31.700 0.011 0.000 0.858 208 H N 2.528 121.662 119.070 0.106 0.000 2.683 208 H HA 0.226 4.780 4.556 -0.003 0.000 0.339 208 H C 0.126 175.406 175.328 -0.080 0.000 1.081 208 H CA 0.133 56.222 56.048 0.068 0.000 1.432 208 H CB 0.322 30.144 29.762 0.100 0.000 1.462 208 H HN 0.208 nan 8.280 nan 0.000 0.557 209 N N 5.626 123.969 118.700 -0.595 0.000 2.446 209 N HA 0.186 4.924 4.740 -0.003 0.000 0.265 209 N C -2.471 172.608 175.510 -0.719 0.000 0.975 209 N CA -2.386 50.335 53.050 -0.549 0.000 0.928 209 N CB 1.838 40.085 38.487 -0.399 0.000 1.160 209 N HN 0.490 nan 8.380 nan 0.000 0.495 210 P HA 0.245 nan 4.420 nan 0.000 0.282 210 P C 1.083 178.337 177.300 -0.077 0.000 1.373 210 P CA -0.001 62.900 63.100 -0.331 0.000 1.001 210 P CB 0.607 32.037 31.700 -0.450 0.000 1.489 211 I N 0.356 120.911 120.570 -0.024 0.000 2.335 211 I HA -0.112 4.057 4.170 -0.003 0.000 0.251 211 I C 1.871 177.858 176.117 -0.218 0.000 1.129 211 I CA 1.861 62.919 61.300 -0.404 0.000 1.402 211 I CB -1.000 36.457 38.000 -0.904 0.000 1.069 211 I HN 0.116 nan 8.210 nan 0.000 0.424 212 G N 1.168 109.927 108.800 -0.069 0.000 2.176 212 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.253 212 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.253 212 G C 0.462 175.317 174.900 -0.075 0.000 0.979 212 G CA 0.143 45.208 45.100 -0.059 0.000 0.641 212 G HN 0.409 nan 8.290 nan 0.000 0.530 213 K N 0.596 120.919 120.400 -0.128 0.000 2.451 213 K HA 0.377 4.695 4.320 -0.003 0.000 0.280 213 K C 0.062 176.630 176.600 -0.053 0.000 1.020 213 K CA -0.078 56.093 56.287 -0.192 0.000 1.008 213 K CB 0.469 32.695 32.500 -0.457 0.000 0.917 213 K HN 0.054 nan 8.250 nan 0.000 0.478 214 V N 6.832 126.719 119.914 -0.046 0.000 2.294 214 V HA 0.184 4.303 4.120 -0.003 0.000 0.272 214 V C -0.435 175.680 176.094 0.036 0.000 1.027 214 V CA -0.714 61.646 62.300 0.099 0.000 0.823 214 V CB -0.089 31.807 31.823 0.122 0.000 1.030 214 V HN 0.615 nan 8.190 nan 0.000 0.457 215 F N 3.655 123.615 119.950 0.017 0.000 2.629 215 F HA 0.157 4.682 4.527 -0.002 0.000 0.377 215 F C 1.577 177.345 175.800 -0.053 0.000 1.101 215 F CA 0.513 58.498 58.000 -0.024 0.000 1.301 215 F CB 0.494 39.471 39.000 -0.038 0.000 1.062 215 F HN 0.584 nan 8.300 nan 0.000 0.583 216 T N 0.644 115.245 114.554 0.079 0.000 2.788 216 T HA 0.216 4.565 4.350 -0.003 0.000 0.280 216 T C 1.380 176.082 174.700 0.003 0.000 0.984 216 T CA -0.719 61.392 62.100 0.020 0.000 0.972 216 T CB 1.016 69.890 68.868 0.011 0.000 1.039 216 T HN 0.734 nan 8.240 nan 0.000 0.530 217 R N 0.305 120.783 120.500 -0.036 0.000 2.096 217 R HA -0.133 4.206 4.340 -0.003 0.000 0.235 217 R C 1.882 178.159 176.300 -0.039 0.000 1.127 217 R CA 1.891 57.955 56.100 -0.059 0.000 0.968 217 R CB -0.339 29.924 30.300 -0.063 0.000 0.861 217 R HN 0.811 nan 8.270 nan 0.000 0.440 218 E N 0.525 120.715 120.200 -0.016 0.000 2.072 218 E HA -0.129 4.220 4.350 -0.003 0.000 0.190 218 E C 1.828 178.426 176.600 -0.003 0.000 0.982 218 E CA 1.481 57.873 56.400 -0.013 0.000 0.803 218 E CB -0.066 29.636 29.700 0.003 0.000 0.755 218 E HN 0.475 nan 8.360 nan 0.000 0.453 219 E N 0.517 120.759 120.200 0.070 0.000 2.077 219 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 219 E C 2.021 178.668 176.600 0.079 0.000 0.989 219 E CA 0.880 57.392 56.400 0.187 0.000 0.800 219 E CB -0.142 29.756 29.700 0.330 0.000 0.746 219 E HN 0.215 nan 8.360 nan 0.000 0.452 220 L N 0.520 121.767 121.223 0.040 0.000 2.217 220 L HA -0.116 4.222 4.340 -0.003 0.000 0.211 220 L C 2.462 179.270 176.870 -0.104 0.000 1.107 220 L CA 0.849 55.660 54.840 -0.049 0.000 0.783 220 L CB -0.292 41.725 42.059 -0.069 0.000 0.919 220 L HN 0.152 nan 8.230 nan 0.000 0.442 221 T N -1.565 112.928 114.554 -0.101 0.000 2.737 221 T HA -0.206 4.142 4.350 -0.003 0.000 0.265 221 T C 2.001 176.608 174.700 -0.155 0.000 1.038 221 T CA 1.996 64.032 62.100 -0.107 0.000 1.144 221 T CB -0.209 68.609 68.868 -0.083 0.000 0.866 221 T HN 0.417 nan 8.240 nan 0.000 0.434 222 T N 1.634 116.041 114.554 -0.247 0.000 2.821 222 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 222 T C 2.015 176.432 174.700 -0.471 0.000 1.046 222 T CA 1.078 62.946 62.100 -0.388 0.000 1.139 222 T CB -0.446 68.084 68.868 -0.565 0.000 0.871 222 T HN 0.166 nan 8.240 nan 0.000 0.454 223 L N 1.507 122.421 121.223 -0.515 0.000 1.994 223 L HA 0.216 4.554 4.340 -0.003 0.000 0.208 223 L C 2.698 179.530 176.870 -0.063 0.000 1.071 223 L CA 2.509 57.184 54.840 -0.274 0.000 0.745 223 L CB -1.381 40.592 42.059 -0.142 0.000 0.892 223 L HN 0.364 nan 8.230 nan 0.000 0.431 224 G N -0.693 108.061 108.800 -0.077 0.000 2.446 224 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 224 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 224 G C 1.442 176.343 174.900 0.003 0.000 1.168 224 G CA 0.853 45.939 45.100 -0.024 0.000 0.771 224 G HN 0.482 nan 8.290 nan 0.000 0.551 225 N N 0.654 119.337 118.700 -0.028 0.000 2.205 225 N HA -0.055 4.683 4.740 -0.003 0.000 0.186 225 N C 2.192 177.732 175.510 0.050 0.000 1.015 225 N CA 0.747 53.794 53.050 -0.005 0.000 0.862 225 N CB -0.223 38.244 38.487 -0.033 0.000 0.986 225 N HN 0.384 nan 8.380 nan 0.000 0.429 226 I N 0.056 120.677 120.570 0.085 0.000 2.252 226 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 226 I C 2.055 178.328 176.117 0.260 0.000 1.102 226 I CA 0.665 62.088 61.300 0.204 0.000 1.385 226 I CB -0.155 38.013 38.000 0.281 0.000 1.064 226 I HN 0.138 nan 8.210 nan 0.000 0.414 227 C N -0.311 119.113 119.300 0.206 0.000 2.446 227 C HA -0.117 4.342 4.460 -0.003 0.000 0.277 227 C C 2.949 178.014 174.990 0.124 0.000 1.275 227 C CA 0.820 59.946 59.018 0.179 0.000 1.727 227 C CB -0.684 27.145 27.740 0.149 0.000 2.010 227 C HN 0.519 nan 8.230 nan 0.000 0.486 228 V N 1.493 121.456 119.914 0.082 0.000 2.407 228 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 228 V C 2.461 178.575 176.094 0.034 0.000 1.055 228 V CA 2.518 64.846 62.300 0.046 0.000 1.049 228 V CB -0.664 31.173 31.823 0.023 0.000 0.662 228 V HN 0.645 nan 8.190 nan 0.000 0.455 229 K N -0.983 119.444 120.400 0.046 0.000 2.057 229 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 229 K C 1.869 178.376 176.600 -0.156 0.000 1.049 229 K CA 2.005 58.265 56.287 -0.044 0.000 0.931 229 K CB -0.308 32.177 32.500 -0.024 0.000 0.714 229 K HN 0.737 nan 8.250 nan 0.000 0.440 230 H N -0.492 118.577 119.070 -0.002 0.000 2.529 230 H HA 0.057 4.611 4.556 -0.004 0.000 0.277 230 H C -0.149 175.172 175.328 -0.013 0.000 1.004 230 H CA 0.006 56.045 56.048 -0.015 0.000 1.167 230 H CB 0.206 29.948 29.762 -0.034 0.000 1.445 230 H HN 0.287 nan 8.280 nan 0.000 0.554 231 N N 1.091 119.838 118.700 0.077 0.000 2.696 231 N HA -0.181 4.557 4.740 -0.003 0.000 0.256 231 N C -1.456 174.083 175.510 0.049 0.000 1.031 231 N CA 0.195 53.272 53.050 0.044 0.000 0.730 231 N CB -1.094 37.403 38.487 0.016 0.000 0.894 231 N HN 0.018 nan 8.380 nan 0.000 0.544 232 V N 1.333 121.288 119.914 0.069 0.000 2.384 232 V HA 0.385 4.503 4.120 -0.003 0.000 0.287 232 V C 0.644 176.765 176.094 0.046 0.000 1.020 232 V CA -0.926 61.405 62.300 0.053 0.000 0.850 232 V CB 1.858 33.725 31.823 0.073 0.000 0.987 232 V HN 0.110 nan 8.190 nan 0.000 0.436 233 V N 6.632 126.557 119.914 0.019 0.000 2.655 233 V HA 0.185 4.303 4.120 -0.003 0.000 0.300 233 V C 0.241 176.342 176.094 0.012 0.000 1.044 233 V CA 0.252 62.559 62.300 0.011 0.000 1.095 233 V CB 1.000 32.818 31.823 -0.007 0.000 0.952 233 V HN 0.606 nan 8.190 nan 0.000 0.485 234 I N 6.130 126.706 120.570 0.011 0.000 2.312 234 I HA 0.408 4.576 4.170 -0.003 0.000 0.290 234 I C -0.248 175.856 176.117 -0.022 0.000 1.008 234 I CA -0.169 61.132 61.300 0.002 0.000 1.226 234 I CB 1.159 39.162 38.000 0.005 0.000 1.371 234 I HN 0.420 nan 8.210 nan 0.000 0.468 235 I N 5.384 125.923 120.570 -0.050 0.000 2.337 235 I HA 0.144 4.312 4.170 -0.003 0.000 0.285 235 I C 0.324 176.392 176.117 -0.081 0.000 1.041 235 I CA -0.061 61.195 61.300 -0.073 0.000 1.199 235 I CB 1.314 39.242 38.000 -0.120 0.000 1.370 235 I HN 0.484 nan 8.210 nan 0.000 0.470 236 S N 4.793 120.462 115.700 -0.051 0.000 2.411 236 S HA 0.120 4.588 4.470 -0.003 0.000 0.294 236 S C -0.281 174.302 174.600 -0.029 0.000 1.115 236 S CA -0.563 57.614 58.200 -0.039 0.000 1.071 236 S CB 0.218 63.402 63.200 -0.025 0.000 0.967 236 S HN 0.488 nan 8.310 nan 0.000 0.488 237 D N 4.168 124.554 120.400 -0.025 0.000 2.411 237 D HA 0.168 4.806 4.640 -0.003 0.000 0.225 237 D C -0.040 176.257 176.300 -0.004 0.000 1.156 237 D CA -0.121 53.863 54.000 -0.027 0.000 0.874 237 D CB 0.573 41.392 40.800 0.032 0.000 1.034 237 D HN 0.639 nan 8.370 nan 0.000 0.502 238 E N 2.735 122.920 120.200 -0.025 0.000 2.989 238 E HA 0.049 4.397 4.350 -0.003 0.000 0.207 238 E C 1.730 178.234 176.600 -0.160 0.000 0.989 238 E CA -0.099 56.306 56.400 0.008 0.000 1.186 238 E CB 0.851 30.653 29.700 0.171 0.000 1.141 238 E HN 0.397 nan 8.360 nan 0.000 0.454 239 V N -1.737 118.008 119.914 -0.281 0.000 2.469 239 V HA -0.257 3.861 4.120 -0.003 0.000 0.251 239 V C 1.281 177.050 176.094 -0.543 0.000 1.064 239 V CA 1.372 63.397 62.300 -0.458 0.000 1.066 239 V CB -0.810 30.637 31.823 -0.626 0.000 0.667 239 V HN 0.316 nan 8.190 nan 0.000 0.461 240 Y N 2.347 122.495 120.300 -0.252 0.000 2.537 240 Y HA 0.233 4.782 4.550 -0.003 0.000 0.303 240 Y C 2.267 177.886 175.900 -0.468 0.000 1.176 240 Y CA 0.023 57.944 58.100 -0.297 0.000 1.273 240 Y CB -0.918 37.371 38.460 -0.285 0.000 1.110 240 Y HN 0.561 nan 8.280 nan 0.000 0.518 241 E N -0.740 119.135 120.200 -0.542 0.000 2.171 241 E HA -0.269 4.080 4.350 -0.003 0.000 0.197 241 E C 0.807 176.911 176.600 -0.827 0.000 0.997 241 E CA 1.847 57.607 56.400 -1.066 0.000 0.810 241 E CB -0.392 28.880 29.700 -0.713 0.000 0.738 241 E HN 0.532 nan 8.360 nan 0.000 0.467 242 H N -0.103 118.774 119.070 -0.321 0.000 2.551 242 H HA 0.237 4.792 4.556 -0.003 0.000 0.266 242 H C 0.643 175.881 175.328 -0.150 0.000 0.964 242 H CA 0.250 56.155 56.048 -0.239 0.000 1.180 242 H CB 0.447 29.942 29.762 -0.444 0.000 1.408 242 H HN 0.155 nan 8.280 nan 0.000 0.563 243 L N 2.570 123.749 121.223 -0.074 0.000 2.494 243 L HA 0.184 4.522 4.340 -0.003 0.000 0.251 243 L C -1.171 175.455 176.870 -0.408 0.000 1.119 243 L CA -0.716 54.021 54.840 -0.172 0.000 1.026 243 L CB -0.353 41.659 42.059 -0.078 0.000 1.370 243 L HN 0.051 nan 8.230 nan 0.000 0.426 244 Y N -0.525 119.472 120.300 -0.505 0.000 2.545 244 Y HA 0.536 5.084 4.550 -0.003 0.000 0.348 244 Y C -0.637 174.974 175.900 -0.480 0.000 1.002 244 Y CA -1.421 56.305 58.100 -0.624 0.000 1.039 244 Y CB 0.935 39.234 38.460 -0.269 0.000 1.271 244 Y HN 0.169 nan 8.280 nan 0.000 0.467 245 F N 0.166 120.212 119.950 0.160 0.000 2.706 245 F HA 0.208 4.733 4.527 -0.002 0.000 0.313 245 F C 0.855 176.764 175.800 0.181 0.000 1.096 245 F CA -0.368 57.690 58.000 0.098 0.000 1.219 245 F CB 0.729 39.786 39.000 0.096 0.000 1.051 245 F HN 0.618 nan 8.300 nan 0.000 0.568 246 T N -2.968 111.826 114.554 0.400 0.000 2.788 246 T HA 0.131 4.480 4.350 -0.003 0.000 0.280 246 T C 0.815 175.718 174.700 0.339 0.000 0.984 246 T CA -0.513 61.773 62.100 0.308 0.000 0.972 246 T CB 1.139 70.141 68.868 0.224 0.000 1.039 246 T HN -0.132 nan 8.240 nan 0.000 0.530 247 D N 0.589 121.119 120.400 0.217 0.000 2.104 247 D HA 0.032 4.670 4.640 -0.003 0.000 0.194 247 D C 0.703 177.135 176.300 0.220 0.000 0.994 247 D CA 1.268 55.384 54.000 0.193 0.000 0.830 247 D CB -0.103 40.767 40.800 0.116 0.000 0.959 247 D HN 0.555 nan 8.370 nan 0.000 0.452 248 S N -1.408 114.365 115.700 0.122 0.000 2.667 248 S HA 0.545 5.013 4.470 -0.003 0.000 0.292 248 S C -1.049 173.428 174.600 -0.205 0.000 1.126 248 S CA -0.818 57.374 58.200 -0.012 0.000 0.881 248 S CB 2.211 65.392 63.200 -0.032 0.000 1.132 248 S HN 0.101 nan 8.310 nan 0.000 0.492 249 F N 2.108 121.720 119.950 -0.563 0.000 2.500 249 F HA 0.468 4.993 4.527 -0.003 0.000 0.349 249 F C -0.373 175.244 175.800 -0.306 0.000 1.127 249 F CA -0.352 57.296 58.000 -0.586 0.000 0.998 249 F CB 0.622 39.036 39.000 -0.976 0.000 1.237 249 F HN 0.440 nan 8.300 nan 0.000 0.439 250 T N 6.497 120.598 114.554 -0.755 0.000 2.794 250 T HA 0.346 4.695 4.350 -0.003 0.000 0.296 250 T C 0.117 174.272 174.700 -0.909 0.000 0.949 250 T CA -0.346 61.374 62.100 -0.633 0.000 1.101 250 T CB 0.315 68.978 68.868 -0.342 0.000 0.905 250 T HN 0.481 nan 8.240 nan 0.000 0.516 251 R N 3.095 123.207 120.500 -0.647 0.000 2.215 251 R HA 0.346 4.685 4.340 -0.003 0.000 0.336 251 R C 1.432 177.533 176.300 -0.333 0.000 0.996 251 R CA -0.477 55.324 56.100 -0.500 0.000 0.847 251 R CB 0.839 30.916 30.300 -0.371 0.000 1.127 251 R HN 0.672 nan 8.270 nan 0.000 0.465 252 I N 2.570 122.986 120.570 -0.256 0.000 2.236 252 I HA -0.352 3.817 4.170 -0.003 0.000 0.249 252 I C 1.937 177.968 176.117 -0.143 0.000 1.102 252 I CA 1.858 63.053 61.300 -0.175 0.000 1.365 252 I CB 0.120 38.040 38.000 -0.134 0.000 1.051 252 I HN 0.772 nan 8.210 nan 0.000 0.420 253 A N -0.373 122.365 122.820 -0.136 0.000 2.125 253 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 253 A C 2.038 179.543 177.584 -0.131 0.000 1.156 253 A CA 1.911 53.899 52.037 -0.081 0.000 0.671 253 A CB -1.021 17.991 19.000 0.021 0.000 0.794 253 A HN 0.621 nan 8.150 nan 0.000 0.459 254 T N -3.774 110.629 114.554 -0.251 0.000 3.163 254 T HA 0.311 4.659 4.350 -0.003 0.000 0.252 254 T C 1.142 175.758 174.700 -0.140 0.000 1.056 254 T CA 0.084 62.042 62.100 -0.236 0.000 0.947 254 T CB -0.095 68.562 68.868 -0.352 0.000 1.016 254 T HN 0.034 nan 8.240 nan 0.000 0.554 255 L N 1.968 123.121 121.223 -0.116 0.000 2.127 255 L HA 0.376 4.714 4.340 -0.003 0.000 0.203 255 L C 1.203 178.040 176.870 -0.056 0.000 1.080 255 L CA 0.895 55.682 54.840 -0.089 0.000 0.768 255 L CB -0.346 41.658 42.059 -0.091 0.000 0.924 255 L HN 0.660 nan 8.230 nan 0.000 0.444 256 S N -3.787 111.888 115.700 -0.042 0.000 2.547 256 S HA 0.443 4.911 4.470 -0.003 0.000 0.270 256 S C -2.429 172.166 174.600 -0.008 0.000 1.150 256 S CA -0.958 57.228 58.200 -0.023 0.000 0.850 256 S CB 1.409 64.596 63.200 -0.022 0.000 1.118 256 S HN -0.209 nan 8.310 nan 0.000 0.461 257 P HA -0.074 nan 4.420 nan 0.000 0.216 257 P C 0.866 178.174 177.300 0.013 0.000 1.150 257 P CA 1.452 64.560 63.100 0.013 0.000 0.843 257 P CB 0.034 31.741 31.700 0.012 0.000 0.787 258 E N -0.920 119.284 120.200 0.006 0.000 2.150 258 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 258 E C 1.955 178.560 176.600 0.009 0.000 0.985 258 E CA 0.858 57.262 56.400 0.007 0.000 0.814 258 E CB -0.700 29.001 29.700 0.002 0.000 0.752 258 E HN 0.278 nan 8.360 nan 0.000 0.466 259 I N 0.315 120.886 120.570 0.002 0.000 2.333 259 I HA -0.095 4.073 4.170 -0.003 0.000 0.246 259 I C 2.385 178.507 176.117 0.008 0.000 1.106 259 I CA 1.001 62.301 61.300 -0.000 0.000 1.411 259 I CB -0.483 37.505 38.000 -0.020 0.000 1.082 259 I HN 0.185 nan 8.210 nan 0.000 0.420 260 G N 0.202 109.010 108.800 0.015 0.000 2.432 260 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 260 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.219 260 G C 1.560 176.488 174.900 0.048 0.000 1.135 260 G CA 0.370 45.495 45.100 0.043 0.000 0.767 260 G HN 0.279 nan 8.290 nan 0.000 0.550 261 Q N -0.452 119.368 119.800 0.034 0.000 2.436 261 Q HA 0.187 4.526 4.340 -0.003 0.000 0.209 261 Q C 2.139 178.158 176.000 0.031 0.000 0.965 261 Q CA 0.475 56.297 55.803 0.032 0.000 0.910 261 Q CB 0.186 28.940 28.738 0.026 0.000 0.980 261 Q HN 0.494 nan 8.270 nan 0.000 0.491 262 L N -0.150 121.090 121.223 0.028 0.000 2.693 262 L HA 0.148 4.487 4.340 -0.003 0.000 0.235 262 L C 0.054 176.938 176.870 0.024 0.000 1.127 262 L CA 0.077 54.932 54.840 0.026 0.000 0.914 262 L CB 0.757 42.833 42.059 0.027 0.000 1.193 262 L HN -0.115 nan 8.230 nan 0.000 0.502 263 T N 1.225 115.795 114.554 0.027 0.000 2.824 263 T HA 0.575 4.923 4.350 -0.003 0.000 0.280 263 T C -0.338 174.380 174.700 0.030 0.000 0.995 263 T CA -0.213 61.901 62.100 0.024 0.000 1.009 263 T CB 1.958 70.839 68.868 0.023 0.000 0.955 263 T HN -0.068 nan 8.240 nan 0.000 0.452 264 L N 3.105 124.337 121.223 0.016 0.000 2.343 264 L HA 0.448 4.787 4.340 -0.003 0.000 0.278 264 L C 0.027 176.901 176.870 0.007 0.000 0.996 264 L CA -0.700 54.147 54.840 0.012 0.000 0.831 264 L CB 1.710 43.771 42.059 0.005 0.000 1.232 264 L HN 0.610 nan 8.230 nan 0.000 0.413 265 T N 2.501 117.068 114.554 0.022 0.000 2.794 265 T HA 0.527 4.876 4.350 -0.003 0.000 0.280 265 T C -0.046 174.658 174.700 0.006 0.000 0.987 265 T CA -0.448 61.667 62.100 0.024 0.000 0.993 265 T CB 1.964 70.876 68.868 0.073 0.000 0.939 265 T HN 0.137 nan 8.240 nan 0.000 0.449 266 V N 2.473 122.371 119.914 -0.025 0.000 2.472 266 V HA 0.847 4.965 4.120 -0.003 0.000 0.290 266 V C 0.699 176.698 176.094 -0.159 0.000 1.037 266 V CA -0.603 61.643 62.300 -0.090 0.000 0.908 266 V CB 1.652 33.410 31.823 -0.108 0.000 0.985 266 V HN 1.046 nan 8.190 nan 0.000 0.454 267 G N 1.637 110.205 108.800 -0.386 0.000 2.630 267 G HA2 0.641 4.600 3.960 -0.003 0.000 0.296 267 G HA3 0.641 4.600 3.960 -0.003 0.000 0.296 267 G C -1.110 173.191 174.900 -0.997 0.000 1.285 267 G CA -0.594 44.145 45.100 -0.602 0.000 0.958 267 G HN 0.776 nan 8.290 nan 0.000 0.479 268 S N -0.812 114.392 115.700 -0.826 0.000 2.672 268 S HA 0.547 5.015 4.470 -0.003 0.000 0.291 268 S C 1.035 175.358 174.600 -0.462 0.000 1.145 268 S CA 0.384 58.183 58.200 -0.668 0.000 1.013 268 S CB 1.353 64.319 63.200 -0.391 0.000 1.017 268 S HN 1.392 nan 8.310 nan 0.000 0.487 269 A N 4.556 127.160 122.820 -0.360 0.000 1.933 269 A HA 0.294 4.613 4.320 -0.003 0.000 0.218 269 A C 1.433 179.129 177.584 0.187 0.000 1.175 269 A CA 1.299 53.488 52.037 0.252 0.000 0.628 269 A CB -1.317 18.001 19.000 0.530 0.000 0.814 269 A HN 1.089 nan 8.150 nan 0.000 0.444 273 F N 2.829 122.841 119.950 0.104 0.000 2.730 273 F HA 0.655 5.180 4.527 -0.003 0.000 0.295 273 F C 1.160 176.710 175.800 -0.417 0.000 1.143 273 F CA 0.023 57.948 58.000 -0.125 0.000 1.367 273 F CB 0.160 38.965 39.000 -0.324 0.000 0.970 273 F HN 0.305 nan 8.300 nan 0.000 0.514 274 A N 0.886 123.406 122.820 -0.501 0.000 2.560 274 A HA 0.039 4.357 4.320 -0.003 0.000 0.299 274 A C 0.767 177.942 177.584 -0.681 0.000 1.484 274 A CA 0.855 52.094 52.037 -1.330 0.000 0.749 274 A CB -1.687 16.555 19.000 -1.264 0.000 1.072 274 A HN 0.937 nan 8.150 nan 0.000 0.426 275 A N 0.093 122.660 122.820 -0.422 0.000 3.415 275 A HA 0.612 4.930 4.320 -0.003 0.000 0.244 275 A C 1.179 178.623 177.584 -0.232 0.000 0.988 275 A CA 1.062 52.779 52.037 -0.533 0.000 0.991 275 A CB -0.633 17.551 19.000 -1.360 0.000 1.240 275 A HN 1.778 nan 8.150 nan 0.000 0.541 276 T N -3.082 111.480 114.554 0.013 0.000 2.946 276 T HA -0.081 4.268 4.350 -0.003 0.000 0.271 276 T C 1.512 176.241 174.700 0.049 0.000 1.104 276 T CA 1.931 64.073 62.100 0.070 0.000 1.114 276 T CB -0.144 68.795 68.868 0.118 0.000 0.867 276 T HN 0.736 nan 8.240 nan 0.000 0.513 277 G N -0.979 107.866 108.800 0.076 0.000 2.985 277 G HA2 0.184 4.142 3.960 -0.003 0.000 0.209 277 G HA3 0.184 4.142 3.960 -0.003 0.000 0.209 277 G C 0.847 175.939 174.900 0.320 0.000 1.165 277 G CA -0.348 44.837 45.100 0.141 0.000 0.776 277 G HN 0.456 nan 8.290 nan 0.000 0.541 278 W N 0.676 121.981 121.300 0.009 0.000 2.453 278 W HA 0.193 4.852 4.660 -0.003 0.000 0.289 278 W C 0.786 177.322 176.519 0.028 0.000 1.215 278 W CA -0.026 57.330 57.345 0.019 0.000 1.297 278 W CB 0.110 29.590 29.460 0.034 0.000 1.113 278 W HN 0.085 nan 8.180 nan 0.000 0.551 279 R N -0.309 120.342 120.500 0.253 0.000 3.201 279 R HA -0.172 4.167 4.340 -0.003 0.000 0.254 279 R C -0.909 175.484 176.300 0.156 0.000 0.978 279 R CA 0.527 56.718 56.100 0.153 0.000 0.661 279 R CB -3.227 27.142 30.300 0.115 0.000 1.170 279 R HN 0.103 nan 8.270 nan 0.000 0.430 280 I N -0.352 120.325 120.570 0.179 0.000 2.499 280 I HA 0.650 4.819 4.170 -0.003 0.000 0.288 280 I C 1.067 177.227 176.117 0.071 0.000 1.048 280 I CA -0.334 61.082 61.300 0.194 0.000 1.062 280 I CB 2.011 40.210 38.000 0.331 0.000 1.238 280 I HN 0.347 nan 8.210 nan 0.000 0.426 281 G N 5.037 113.841 108.800 0.007 0.000 3.022 281 G HA2 0.807 4.765 3.960 -0.003 0.000 0.284 281 G HA3 0.807 4.765 3.960 -0.003 0.000 0.284 281 G C -2.377 172.523 174.900 0.001 0.000 1.375 281 G CA -0.553 44.371 45.100 -0.293 0.000 0.902 281 G HN 0.611 nan 8.290 nan 0.000 0.538 282 W N -1.899 119.404 121.300 0.006 0.000 3.248 282 W HA 0.666 5.324 4.660 -0.003 0.000 0.311 282 W C -1.739 174.745 176.519 -0.059 0.000 1.258 282 W CA -1.325 56.002 57.345 -0.029 0.000 1.191 282 W CB 1.122 30.590 29.460 0.014 0.000 1.389 282 W HN 0.391 nan 8.180 nan 0.000 0.561 283 V N 2.923 122.935 119.914 0.164 0.000 2.588 283 V HA 0.628 4.747 4.120 -0.003 0.000 0.304 283 V C -0.796 175.318 176.094 0.034 0.000 1.042 283 V CA -0.811 61.526 62.300 0.062 0.000 0.877 283 V CB 1.244 33.074 31.823 0.011 0.000 0.996 283 V HN 0.520 nan 8.190 nan 0.000 0.425 284 L N 3.209 124.423 121.223 -0.016 0.000 2.341 284 L HA 0.890 5.228 4.340 -0.003 0.000 0.267 284 L C -0.121 176.703 176.870 -0.076 0.000 1.009 284 L CA 0.094 54.865 54.840 -0.115 0.000 0.819 284 L CB 2.212 44.093 42.059 -0.297 0.000 1.323 284 L HN 0.745 nan 8.230 nan 0.000 0.425 285 S N 0.665 116.302 115.700 -0.105 0.000 2.542 285 S HA 0.431 4.900 4.470 -0.003 0.000 0.276 285 S C -0.083 174.480 174.600 -0.061 0.000 1.148 285 S CA -0.522 57.655 58.200 -0.038 0.000 0.886 285 S CB 0.830 64.028 63.200 -0.004 0.000 1.109 285 S HN 0.433 nan 8.310 nan 0.000 0.458 286 L N 2.643 123.864 121.223 -0.003 0.000 2.478 286 L HA 0.251 4.589 4.340 -0.003 0.000 0.223 286 L C 1.078 177.949 176.870 0.001 0.000 1.140 286 L CA 0.948 55.786 54.840 -0.003 0.000 0.842 286 L CB -1.200 40.895 42.059 0.060 0.000 0.953 286 L HN 0.631 nan 8.230 nan 0.000 0.452 287 N N 0.687 119.393 118.700 0.010 0.000 2.558 287 N HA 0.173 4.911 4.740 -0.003 0.000 0.233 287 N C 0.984 176.497 175.510 0.005 0.000 1.038 287 N CA 0.420 53.479 53.050 0.016 0.000 0.934 287 N CB 1.549 40.055 38.487 0.032 0.000 1.175 287 N HN 0.064 nan 8.380 nan 0.000 0.512 288 A N 3.399 126.213 122.820 -0.009 0.000 1.908 288 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 288 A C 1.884 179.449 177.584 -0.032 0.000 1.181 288 A CA 1.390 53.411 52.037 -0.026 0.000 0.627 288 A CB -0.387 18.593 19.000 -0.032 0.000 0.818 288 A HN 0.789 nan 8.150 nan 0.000 0.445 289 E N -0.554 119.640 120.200 -0.010 0.000 2.106 289 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 289 E C 1.951 178.585 176.600 0.055 0.000 0.984 289 E CA 0.613 57.003 56.400 -0.016 0.000 0.806 289 E CB -0.131 29.597 29.700 0.047 0.000 0.750 289 E HN 0.553 nan 8.360 nan 0.000 0.458 290 L N 1.041 122.333 121.223 0.116 0.000 2.017 290 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 290 L C 2.430 179.388 176.870 0.146 0.000 1.073 290 L CA 1.197 56.148 54.840 0.185 0.000 0.745 290 L CB -0.469 41.650 42.059 0.100 0.000 0.894 290 L HN 0.364 nan 8.230 nan 0.000 0.432 291 L N -0.106 121.147 121.223 0.050 0.000 2.079 291 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 291 L C 2.854 179.716 176.870 -0.014 0.000 1.081 291 L CA 1.848 56.698 54.840 0.017 0.000 0.752 291 L CB -0.294 41.756 42.059 -0.015 0.000 0.896 291 L HN 0.483 nan 8.230 nan 0.000 0.433 292 S N -1.157 114.483 115.700 -0.100 0.000 2.402 292 S HA -0.270 4.198 4.470 -0.003 0.000 0.233 292 S C 1.809 176.262 174.600 -0.243 0.000 1.030 292 S CA 1.215 59.291 58.200 -0.207 0.000 1.003 292 S CB -0.825 62.174 63.200 -0.335 0.000 0.813 292 S HN 0.518 nan 8.310 nan 0.000 0.477 293 Y N 1.803 122.109 120.300 0.010 0.000 2.314 293 Y HA 0.177 4.725 4.550 -0.003 0.000 0.293 293 Y C 2.955 178.867 175.900 0.021 0.000 1.129 293 Y CA 0.605 58.712 58.100 0.013 0.000 1.201 293 Y CB -0.591 37.872 38.460 0.005 0.000 0.999 293 Y HN 0.415 nan 8.280 nan 0.000 0.541 294 A N 0.158 123.063 122.820 0.142 0.000 1.898 294 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 294 A C 2.391 180.033 177.584 0.096 0.000 1.181 294 A CA 1.593 53.690 52.037 0.100 0.000 0.620 294 A CB -1.122 17.916 19.000 0.064 0.000 0.819 294 A HN 0.392 nan 8.150 nan 0.000 0.442 295 A N -0.129 122.728 122.820 0.062 0.000 1.933 295 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 295 A C 2.099 179.740 177.584 0.094 0.000 1.175 295 A CA 1.790 53.870 52.037 0.072 0.000 0.628 295 A CB -0.391 18.619 19.000 0.016 0.000 0.814 295 A HN 0.541 nan 8.150 nan 0.000 0.444 296 K N -0.315 120.118 120.400 0.055 0.000 2.097 296 K HA -0.001 4.318 4.320 -0.003 0.000 0.205 296 K C 2.308 178.956 176.600 0.081 0.000 1.050 296 K CA 1.000 57.320 56.287 0.054 0.000 0.938 296 K CB -0.285 32.238 32.500 0.039 0.000 0.718 296 K HN 0.436 nan 8.250 nan 0.000 0.442 297 A N 0.989 123.871 122.820 0.103 0.000 1.877 297 A HA -0.232 4.087 4.320 -0.003 0.000 0.216 297 A C 1.977 179.621 177.584 0.101 0.000 1.186 297 A CA 1.872 53.966 52.037 0.096 0.000 0.620 297 A CB -0.829 18.231 19.000 0.100 0.000 0.822 297 A HN 0.398 nan 8.150 nan 0.000 0.443 298 H N 0.072 119.172 119.070 0.050 0.000 2.352 298 H HA -0.110 4.444 4.556 -0.003 0.000 0.299 298 H C 2.058 177.427 175.328 0.067 0.000 1.097 298 H CA 2.421 58.499 56.048 0.052 0.000 1.311 298 H CB -0.548 29.237 29.762 0.039 0.000 1.377 298 H HN 0.374 nan 8.280 nan 0.000 0.504 299 T N 1.025 115.567 114.554 -0.020 0.000 2.759 299 T HA -0.120 4.228 4.350 -0.003 0.000 0.269 299 T C 1.874 176.594 174.700 0.034 0.000 1.042 299 T CA 1.467 63.569 62.100 0.003 0.000 1.140 299 T CB -0.001 68.915 68.868 0.081 0.000 0.864 299 T HN 0.331 nan 8.240 nan 0.000 0.455 300 R N 0.318 120.828 120.500 0.016 0.000 2.240 300 R HA 0.297 4.635 4.340 -0.003 0.000 0.203 300 R C 2.166 178.462 176.300 -0.007 0.000 1.011 300 R CA 0.403 56.508 56.100 0.008 0.000 1.007 300 R CB -0.569 29.741 30.300 0.016 0.000 0.911 300 R HN 0.453 nan 8.270 nan 0.000 0.468 301 I N -0.970 119.585 120.570 -0.026 0.000 2.364 301 I HA -0.152 4.016 4.170 -0.003 0.000 0.241 301 I C 1.364 177.462 176.117 -0.032 0.000 1.082 301 I CA 0.970 62.261 61.300 -0.015 0.000 1.401 301 I CB 0.074 38.085 38.000 0.019 0.000 1.126 301 I HN 0.006 nan 8.210 nan 0.000 0.429 302 C N -0.614 118.608 119.300 -0.131 0.000 3.392 302 C HA 0.276 4.734 4.460 -0.003 0.000 0.301 302 C C 1.398 176.381 174.990 -0.011 0.000 1.354 302 C CA -0.704 58.266 59.018 -0.080 0.000 1.732 302 C CB -0.396 27.298 27.740 -0.078 0.000 2.269 302 C HN 0.647 nan 8.230 nan 0.000 0.673 303 F N 1.285 121.056 119.950 -0.299 0.000 2.565 303 F HA -0.335 4.190 4.527 -0.003 0.000 0.684 303 F C 0.307 176.002 175.800 -0.174 0.000 0.487 303 F CA 1.653 59.518 58.000 -0.226 0.000 0.725 303 F CB -1.483 37.409 39.000 -0.180 0.000 1.613 303 F HN 0.348 nan 8.300 nan 0.000 0.264 304 A N 0.095 122.773 122.820 -0.237 0.000 2.574 304 A HA 0.720 5.038 4.320 -0.003 0.000 0.297 304 A C -0.333 177.310 177.584 0.098 0.000 1.062 304 A CA 0.219 52.164 52.037 -0.153 0.000 0.686 304 A CB 1.357 20.164 19.000 -0.321 0.000 1.285 304 A HN 0.562 nan 8.150 nan 0.000 0.403 305 S N 1.659 117.468 115.700 0.181 0.000 2.610 305 S HA 0.574 5.043 4.470 -0.003 0.000 0.273 305 S C -2.552 172.108 174.600 0.100 0.000 1.274 305 S CA -0.897 57.405 58.200 0.170 0.000 1.023 305 S CB 0.574 63.876 63.200 0.170 0.000 0.962 305 S HN 0.557 nan 8.310 nan 0.000 0.523 306 P HA 0.007 nan 4.420 nan 0.000 0.255 306 P C 0.086 177.387 177.300 0.002 0.000 1.151 306 P CA 0.473 63.588 63.100 0.024 0.000 0.767 306 P CB 0.149 31.851 31.700 0.004 0.000 0.736 307 S N 5.980 121.671 115.700 -0.015 0.000 2.345 307 S HA -0.074 4.395 4.470 -0.003 0.000 0.220 307 S C -0.704 173.859 174.600 -0.061 0.000 1.031 307 S CA 1.483 59.668 58.200 -0.025 0.000 0.996 307 S CB -1.639 61.547 63.200 -0.023 0.000 0.882 307 S HN 0.494 nan 8.310 nan 0.000 0.445 308 P HA -0.037 nan 4.420 nan 0.000 0.215 308 P C 1.277 178.458 177.300 -0.199 0.000 1.153 308 P CA 0.935 63.949 63.100 -0.143 0.000 0.853 308 P CB -0.180 31.417 31.700 -0.172 0.000 0.788 309 L N -1.113 119.962 121.223 -0.246 0.000 2.201 309 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 309 L C 2.606 179.434 176.870 -0.069 0.000 1.105 309 L CA 1.240 55.884 54.840 -0.327 0.000 0.775 309 L CB -0.887 40.937 42.059 -0.390 0.000 0.913 309 L HN 0.049 nan 8.230 nan 0.000 0.440 310 Q N -0.052 119.744 119.800 -0.007 0.000 2.046 310 Q HA -0.250 4.088 4.340 -0.003 0.000 0.200 310 Q C 2.119 178.138 176.000 0.032 0.000 0.975 310 Q CA 1.594 57.435 55.803 0.063 0.000 0.836 310 Q CB 0.012 28.781 28.738 0.051 0.000 0.896 310 Q HN 0.329 nan 8.270 nan 0.000 0.428 311 E N 0.677 120.867 120.200 -0.017 0.000 2.077 311 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 311 E C 1.721 178.304 176.600 -0.029 0.000 0.989 311 E CA 1.326 57.711 56.400 -0.026 0.000 0.800 311 E CB -0.187 29.486 29.700 -0.044 0.000 0.746 311 E HN 0.343 nan 8.360 nan 0.000 0.452 312 A N -0.270 122.512 122.820 -0.063 0.000 1.902 312 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 312 A C 2.544 180.149 177.584 0.035 0.000 1.181 312 A CA 1.542 53.549 52.037 -0.049 0.000 0.623 312 A CB -0.986 17.888 19.000 -0.210 0.000 0.818 312 A HN 0.494 nan 8.150 nan 0.000 0.443 313 C N -1.203 118.157 119.300 0.099 0.000 2.440 313 C HA 0.130 4.589 4.460 -0.003 0.000 0.278 313 C C 3.306 178.320 174.990 0.040 0.000 1.295 313 C CA 0.518 59.601 59.018 0.110 0.000 1.738 313 C CB -1.302 26.616 27.740 0.297 0.000 1.987 313 C HN 0.709 nan 8.230 nan 0.000 0.492 314 A N 1.721 124.561 122.820 0.034 0.000 1.873 314 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 314 A C 1.917 179.501 177.584 0.001 0.000 1.193 314 A CA 2.253 54.295 52.037 0.008 0.000 0.629 314 A CB -0.654 18.346 19.000 0.000 0.000 0.826 314 A HN 0.674 nan 8.150 nan 0.000 0.447 315 N N 0.042 118.738 118.700 -0.007 0.000 2.216 315 N HA -0.066 4.672 4.740 -0.003 0.000 0.183 315 N C 1.936 177.441 175.510 -0.007 0.000 1.017 315 N CA 1.448 54.494 53.050 -0.008 0.000 0.861 315 N CB -0.500 37.983 38.487 -0.006 0.000 0.986 315 N HN 0.441 nan 8.380 nan 0.000 0.428 316 S N 1.308 116.986 115.700 -0.036 0.000 2.399 316 S HA 0.019 4.487 4.470 -0.003 0.000 0.231 316 S C 2.082 176.686 174.600 0.006 0.000 1.022 316 S CA 0.540 58.712 58.200 -0.046 0.000 0.983 316 S CB -0.136 62.740 63.200 -0.541 0.000 0.803 316 S HN 0.275 nan 8.310 nan 0.000 0.480 317 I N 2.050 122.661 120.570 0.068 0.000 2.226 317 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 317 I C 2.064 178.254 176.117 0.122 0.000 1.100 317 I CA 0.861 62.327 61.300 0.276 0.000 1.374 317 I CB -0.381 37.749 38.000 0.218 0.000 1.057 317 I HN 0.241 nan 8.210 nan 0.000 0.413 318 N N 0.786 119.504 118.700 0.031 0.000 2.188 318 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 318 N C 1.410 176.870 175.510 -0.083 0.000 1.018 318 N CA 1.289 54.331 53.050 -0.014 0.000 0.858 318 N CB -0.405 38.069 38.487 -0.021 0.000 0.989 318 N HN 0.327 nan 8.380 nan 0.000 0.426 319 D N 1.158 121.464 120.400 -0.158 0.000 2.097 319 D HA -0.059 4.579 4.640 -0.003 0.000 0.195 319 D C 1.870 177.870 176.300 -0.499 0.000 0.989 319 D CA 1.096 54.879 54.000 -0.362 0.000 0.827 319 D CB -0.395 40.070 40.800 -0.559 0.000 0.966 319 D HN 0.195 nan 8.370 nan 0.000 0.456 320 A N 0.988 123.531 122.820 -0.461 0.000 1.917 320 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 320 A C 2.390 179.872 177.584 -0.170 0.000 1.182 320 A CA 1.088 52.901 52.037 -0.373 0.000 0.633 320 A CB -0.800 18.048 19.000 -0.253 0.000 0.819 320 A HN 0.229 nan 8.150 nan 0.000 0.448 321 L N -1.244 119.947 121.223 -0.053 0.000 2.156 321 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 321 L C 2.064 178.920 176.870 -0.024 0.000 1.095 321 L CA 1.379 56.230 54.840 0.019 0.000 0.770 321 L CB -0.424 41.667 42.059 0.053 0.000 0.914 321 L HN 0.369 nan 8.230 nan 0.000 0.439 322 K N 0.461 120.815 120.400 -0.077 0.000 2.487 322 K HA 0.071 4.390 4.320 -0.003 0.000 0.192 322 K C 1.410 177.957 176.600 -0.088 0.000 1.027 322 K CA 0.545 56.788 56.287 -0.073 0.000 1.054 322 K CB 0.300 32.752 32.500 -0.082 0.000 0.824 322 K HN 0.469 nan 8.250 nan 0.000 0.510 323 I N -5.338 115.162 120.570 -0.116 0.000 4.442 323 I HA 0.346 4.515 4.170 -0.003 0.000 0.331 323 I C 0.603 176.694 176.117 -0.042 0.000 1.364 323 I CA -0.219 61.024 61.300 -0.096 0.000 1.207 323 I CB 0.928 38.829 38.000 -0.164 0.000 1.298 323 I HN 0.060 nan 8.210 nan 0.000 0.463 324 G N 2.036 110.822 108.800 -0.024 0.000 2.198 324 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.260 324 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.260 324 G C 0.491 175.395 174.900 0.008 0.000 1.025 324 G CA 0.805 45.913 45.100 0.014 0.000 0.769 324 G HN 0.684 nan 8.290 nan 0.000 0.507 325 Y N 0.312 120.510 120.300 -0.169 0.000 2.114 325 Y HA -0.081 4.467 4.550 -0.003 0.000 0.282 325 Y C 2.345 178.152 175.900 -0.155 0.000 1.165 325 Y CA 2.618 60.609 58.100 -0.182 0.000 1.148 325 Y CB -0.405 37.888 38.460 -0.278 0.000 0.972 325 Y HN 0.272 nan 8.280 nan 0.000 0.504 326 F N 0.555 120.415 119.950 -0.151 0.000 2.171 326 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 326 F C 2.484 178.173 175.800 -0.185 0.000 1.090 326 F CA 1.699 59.538 58.000 -0.267 0.000 1.293 326 F CB -0.965 37.949 39.000 -0.145 0.000 1.013 326 F HN 0.142 nan 8.300 nan 0.000 0.486 327 E N 1.133 121.370 120.200 0.063 0.000 2.072 327 E HA -0.195 4.153 4.350 -0.003 0.000 0.190 327 E C 2.151 178.746 176.600 -0.007 0.000 0.982 327 E CA 1.407 57.825 56.400 0.030 0.000 0.803 327 E CB -0.360 29.369 29.700 0.048 0.000 0.755 327 E HN 0.351 nan 8.360 nan 0.000 0.453 328 K N -0.152 120.221 120.400 -0.045 0.000 2.103 328 K HA -0.179 4.140 4.320 -0.003 0.000 0.207 328 K C 2.244 178.815 176.600 -0.048 0.000 1.048 328 K CA 1.752 58.014 56.287 -0.043 0.000 0.930 328 K CB -0.274 32.205 32.500 -0.035 0.000 0.716 328 K HN 0.265 nan 8.250 nan 0.000 0.444 329 M N 0.345 119.862 119.600 -0.138 0.000 2.254 329 M HA -0.091 4.388 4.480 -0.003 0.000 0.265 329 M C 2.114 178.529 176.300 0.192 0.000 1.066 329 M CA 1.176 56.470 55.300 -0.011 0.000 1.123 329 M CB 0.083 32.569 32.600 -0.189 0.000 1.388 329 M HN 0.120 nan 8.290 nan 0.000 0.425 330 R N -0.280 120.290 120.500 0.117 0.000 2.073 330 R HA -0.159 4.179 4.340 -0.003 0.000 0.234 330 R C 2.228 178.676 176.300 0.247 0.000 1.134 330 R CA 1.479 57.707 56.100 0.214 0.000 0.952 330 R CB -0.376 29.943 30.300 0.031 0.000 0.850 330 R HN 0.434 nan 8.270 nan 0.000 0.433 331 Q N 0.455 120.326 119.800 0.118 0.000 2.096 331 Q HA -0.210 4.128 4.340 -0.003 0.000 0.204 331 Q C 1.869 177.895 176.000 0.043 0.000 0.982 331 Q CA 1.415 57.259 55.803 0.069 0.000 0.850 331 Q CB -0.213 28.544 28.738 0.032 0.000 0.901 331 Q HN 0.472 nan 8.270 nan 0.000 0.422 332 E N -0.599 119.630 120.200 0.048 0.000 2.110 332 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 332 E C 1.389 177.899 176.600 -0.149 0.000 0.988 332 E CA 0.859 57.230 56.400 -0.048 0.000 0.804 332 E CB 0.018 29.694 29.700 -0.040 0.000 0.745 332 E HN 0.362 nan 8.360 nan 0.000 0.458 333 Y N 0.004 120.337 120.300 0.053 0.000 2.420 333 Y HA 0.025 4.574 4.550 -0.002 0.000 0.292 333 Y C 1.991 177.840 175.900 -0.085 0.000 1.119 333 Y CA 0.611 58.742 58.100 0.052 0.000 1.229 333 Y CB 0.148 38.804 38.460 0.325 0.000 1.026 333 Y HN 0.066 nan 8.280 nan 0.000 0.554 334 I N 0.097 120.631 120.570 -0.060 0.000 2.226 334 I HA -0.360 3.809 4.170 -0.003 0.000 0.245 334 I C 2.464 178.524 176.117 -0.094 0.000 1.100 334 I CA 1.608 62.767 61.300 -0.235 0.000 1.374 334 I CB -0.340 37.578 38.000 -0.138 0.000 1.057 334 I HN 0.367 nan 8.210 nan 0.000 0.413 335 N N 1.095 119.744 118.700 -0.085 0.000 2.142 335 N HA -0.199 4.539 4.740 -0.003 0.000 0.186 335 N C 1.836 177.282 175.510 -0.108 0.000 1.023 335 N CA 1.108 54.109 53.050 -0.081 0.000 0.852 335 N CB 0.118 38.551 38.487 -0.091 0.000 0.998 335 N HN 0.311 nan 8.380 nan 0.000 0.424 336 K N -0.126 120.141 120.400 -0.220 0.000 2.063 336 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 336 K C 1.937 178.430 176.600 -0.178 0.000 1.048 336 K CA 1.385 57.495 56.287 -0.296 0.000 0.928 336 K CB -0.260 31.885 32.500 -0.592 0.000 0.713 336 K HN 0.224 nan 8.250 nan 0.000 0.442 337 F N 1.404 121.333 119.950 -0.035 0.000 2.163 337 F HA -0.136 4.389 4.527 -0.003 0.000 0.297 337 F C 2.592 178.402 175.800 0.016 0.000 1.094 337 F CA 0.923 58.944 58.000 0.036 0.000 1.290 337 F CB -0.023 38.956 39.000 -0.034 0.000 1.017 337 F HN -0.034 nan 8.300 nan 0.000 0.483 338 K N 1.003 121.489 120.400 0.144 0.000 2.074 338 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 338 K C 1.965 178.594 176.600 0.049 0.000 1.048 338 K CA 1.665 57.997 56.287 0.075 0.000 0.926 338 K CB -0.354 32.161 32.500 0.026 0.000 0.713 338 K HN 0.255 nan 8.250 nan 0.000 0.444 339 I N 0.114 120.706 120.570 0.036 0.000 2.113 339 I HA -0.283 3.885 4.170 -0.003 0.000 0.238 339 I C 2.298 178.443 176.117 0.046 0.000 1.070 339 I CA 1.242 62.554 61.300 0.020 0.000 1.332 339 I CB -0.339 37.663 38.000 0.005 0.000 1.044 339 I HN 0.158 nan 8.210 nan 0.000 0.402 340 F N 1.891 121.804 119.950 -0.063 0.000 2.075 340 F HA -0.262 4.264 4.527 -0.003 0.000 0.297 340 F C 2.911 178.669 175.800 -0.070 0.000 1.113 340 F CA 2.158 60.120 58.000 -0.065 0.000 1.218 340 F CB -0.840 38.151 39.000 -0.015 0.000 0.984 340 F HN 0.160 nan 8.300 nan 0.000 0.472 341 T N -1.976 112.527 114.554 -0.084 0.000 2.881 341 T HA -0.176 4.173 4.350 -0.003 0.000 0.270 341 T C 2.283 176.857 174.700 -0.209 0.000 1.068 341 T CA 1.268 63.205 62.100 -0.273 0.000 1.131 341 T CB -1.225 67.422 68.868 -0.368 0.000 0.871 341 T HN 0.410 nan 8.240 nan 0.000 0.479 342 S N 1.621 117.240 115.700 -0.135 0.000 2.402 342 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 342 S C 2.014 176.503 174.600 -0.186 0.000 1.030 342 S CA 0.981 59.125 58.200 -0.093 0.000 1.003 342 S CB -0.939 62.219 63.200 -0.071 0.000 0.813 342 S HN 0.606 nan 8.310 nan 0.000 0.477 343 I N -0.072 120.254 120.570 -0.407 0.000 2.353 343 I HA -0.057 4.112 4.170 -0.003 0.000 0.248 343 I C 1.723 177.539 176.117 -0.501 0.000 1.119 343 I CA 1.276 62.274 61.300 -0.503 0.000 1.417 343 I CB -0.290 37.278 38.000 -0.720 0.000 1.078 343 I HN 0.305 nan 8.210 nan 0.000 0.421 344 F N 1.028 120.842 119.950 -0.228 0.000 2.234 344 F HA -0.197 4.328 4.527 -0.003 0.000 0.299 344 F C 2.308 178.128 175.800 0.033 0.000 1.087 344 F CA 0.934 58.869 58.000 -0.109 0.000 1.340 344 F CB -0.400 38.530 39.000 -0.117 0.000 1.031 344 F HN 0.118 nan 8.300 nan 0.000 0.500 345 D N 0.317 120.838 120.400 0.201 0.000 2.097 345 D HA -0.201 4.437 4.640 -0.003 0.000 0.197 345 D C 2.090 178.422 176.300 0.053 0.000 0.984 345 D CA 1.307 55.402 54.000 0.159 0.000 0.826 345 D CB -0.385 40.500 40.800 0.142 0.000 0.973 345 D HN 0.422 nan 8.370 nan 0.000 0.460 346 E N 0.583 120.779 120.200 -0.008 0.000 2.150 346 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 346 E C 2.175 178.757 176.600 -0.029 0.000 0.985 346 E CA 0.444 56.825 56.400 -0.031 0.000 0.814 346 E CB -0.000 29.660 29.700 -0.066 0.000 0.752 346 E HN 0.221 nan 8.360 nan 0.000 0.466 347 L N -0.579 120.622 121.223 -0.037 0.000 2.418 347 L HA 0.146 4.484 4.340 -0.003 0.000 0.218 347 L C 1.529 178.402 176.870 0.005 0.000 1.125 347 L CA 0.551 55.377 54.840 -0.024 0.000 0.835 347 L CB 0.114 42.147 42.059 -0.043 0.000 0.953 347 L HN 0.438 nan 8.230 nan 0.000 0.454 348 G N 0.530 109.348 108.800 0.030 0.000 2.136 348 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.242 348 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.242 348 G C 0.059 174.979 174.900 0.034 0.000 0.989 348 G CA -0.345 44.771 45.100 0.027 0.000 0.682 348 G HN 0.191 nan 8.290 nan 0.000 0.522 349 L N 1.269 122.542 121.223 0.082 0.000 2.257 349 L HA 0.385 4.724 4.340 -0.003 0.000 0.290 349 L C -1.923 175.030 176.870 0.138 0.000 1.044 349 L CA -2.150 52.731 54.840 0.067 0.000 0.810 349 L CB 1.409 43.495 42.059 0.044 0.000 1.193 349 L HN -0.093 nan 8.230 nan 0.000 0.425 350 P HA 0.164 nan 4.420 nan 0.000 0.271 350 P C -1.448 175.906 177.300 0.090 0.000 1.218 350 P CA 0.109 63.216 63.100 0.012 0.000 0.780 350 P CB 0.466 32.154 31.700 -0.020 0.000 0.901 351 Y N -2.333 117.984 120.300 0.028 0.000 2.625 351 Y HA 0.649 5.197 4.550 -0.003 0.000 0.338 351 Y C -0.791 175.160 175.900 0.085 0.000 1.123 351 Y CA -1.270 56.852 58.100 0.037 0.000 1.046 351 Y CB 0.296 38.731 38.460 -0.042 0.000 1.299 351 Y HN 0.055 nan 8.280 nan 0.000 0.464 352 T N 2.788 117.510 114.554 0.280 0.000 2.747 352 T HA 0.616 4.964 4.350 -0.003 0.000 0.301 352 T C 0.191 175.032 174.700 0.236 0.000 0.952 352 T CA -0.217 62.014 62.100 0.218 0.000 0.983 352 T CB 0.024 69.082 68.868 0.316 0.000 0.930 352 T HN 0.906 nan 8.240 nan 0.000 0.494 353 A N 6.403 129.317 122.820 0.158 0.000 2.567 353 A HA 0.367 4.685 4.320 -0.003 0.000 0.240 353 A C -2.217 175.404 177.584 0.062 0.000 1.053 353 A CA -0.879 51.277 52.037 0.198 0.000 0.755 353 A CB -0.293 18.780 19.000 0.122 0.000 0.978 353 A HN 0.443 nan 8.150 nan 0.000 0.507 354 P HA 0.237 nan 4.420 nan 0.000 0.275 354 P C 0.049 177.432 177.300 0.139 0.000 1.227 354 P CA -0.122 62.937 63.100 -0.068 0.000 0.781 354 P CB 0.819 32.308 31.700 -0.352 0.000 0.906 355 E N 0.731 120.989 120.200 0.096 0.000 2.460 355 E HA 0.255 4.603 4.350 -0.003 0.000 0.200 355 E C 0.838 177.396 176.600 -0.071 0.000 1.011 355 E CA -0.077 56.399 56.400 0.127 0.000 0.912 355 E CB 0.411 30.143 29.700 0.052 0.000 0.953 355 E HN 0.614 nan 8.360 nan 0.000 0.494 356 G N 0.530 109.207 108.800 -0.204 0.000 2.495 356 G HA2 0.390 4.349 3.960 -0.003 0.000 0.294 356 G HA3 0.390 4.349 3.960 -0.003 0.000 0.294 356 G C -0.461 174.256 174.900 -0.305 0.000 1.397 356 G CA -0.120 44.660 45.100 -0.533 0.000 0.790 356 G HN 0.129 nan 8.290 nan 0.000 0.486 357 T N -3.249 111.059 114.554 -0.411 0.000 0.541 357 T HA -0.241 4.107 4.350 -0.003 0.000 0.774 357 T C 0.415 174.997 174.700 -0.196 0.000 0.992 357 T CA 1.699 63.397 62.100 -0.669 0.000 4.077 357 T CB -1.277 67.078 68.868 -0.855 0.000 2.303 357 T HN 2.261 nan 8.240 nan 0.000 0.398 358 Y N -0.744 119.355 120.300 -0.335 0.000 2.681 358 Y HA 0.732 5.280 4.550 -0.003 0.000 0.267 358 Y C 0.178 176.032 175.900 -0.076 0.000 1.166 358 Y CA -1.628 56.436 58.100 -0.060 0.000 1.209 358 Y CB 0.010 38.289 38.460 -0.303 0.000 1.161 358 Y HN 0.494 nan 8.280 nan 0.000 0.534 359 F N 1.102 121.217 119.950 0.276 0.000 2.432 359 F HA 0.641 5.166 4.527 -0.003 0.000 0.329 359 F C -0.250 175.741 175.800 0.319 0.000 1.076 359 F CA -1.715 56.437 58.000 0.254 0.000 1.018 359 F CB 1.915 40.913 39.000 -0.002 0.000 1.201 359 F HN -0.165 nan 8.300 nan 0.000 0.489 360 V N 4.209 124.460 119.914 0.561 0.000 2.777 360 V HA 0.530 4.648 4.120 -0.003 0.000 0.306 360 V C -1.796 174.521 176.094 0.371 0.000 1.112 360 V CA -0.712 61.824 62.300 0.394 0.000 0.917 360 V CB 1.900 33.992 31.823 0.448 0.000 1.018 360 V HN 0.522 nan 8.190 nan 0.000 0.426 361 L N 6.853 128.228 121.223 0.252 0.000 2.264 361 L HA 0.674 5.012 4.340 -0.003 0.000 0.289 361 L C -0.203 176.829 176.870 0.270 0.000 1.044 361 L CA 0.022 55.008 54.840 0.244 0.000 0.807 361 L CB 1.557 43.719 42.059 0.172 0.000 1.192 361 L HN 0.513 nan 8.230 nan 0.000 0.425 362 V N 2.946 123.024 119.914 0.273 0.000 2.540 362 V HA 0.367 4.485 4.120 -0.003 0.000 0.302 362 V C -0.337 175.963 176.094 0.344 0.000 1.035 362 V CA -1.014 61.407 62.300 0.202 0.000 0.873 362 V CB 2.091 33.834 31.823 -0.133 0.000 0.992 362 V HN 0.579 nan 8.190 nan 0.000 0.428 363 D N 2.644 123.200 120.400 0.260 0.000 2.317 363 D HA 0.247 4.885 4.640 -0.003 0.000 0.252 363 D C -0.254 176.216 176.300 0.282 0.000 1.174 363 D CA 0.010 54.160 54.000 0.250 0.000 0.866 363 D CB 1.089 41.968 40.800 0.131 0.000 1.127 363 D HN 0.389 nan 8.370 nan 0.000 0.467 364 F N 1.373 121.360 119.950 0.063 0.000 2.647 364 F HA 0.011 4.536 4.527 -0.003 0.000 0.300 364 F C 2.340 178.146 175.800 0.010 0.000 1.106 364 F CA -0.214 57.823 58.000 0.062 0.000 1.313 364 F CB -0.056 38.993 39.000 0.082 0.000 1.007 364 F HN 0.316 nan 8.300 nan 0.000 0.536 365 S N -0.670 115.096 115.700 0.111 0.000 2.419 365 S HA -0.191 4.278 4.470 -0.003 0.000 0.233 365 S C 1.881 176.480 174.600 -0.003 0.000 1.016 365 S CA 0.978 59.203 58.200 0.040 0.000 0.974 365 S CB -0.289 62.924 63.200 0.022 0.000 0.786 365 S HN 0.406 nan 8.310 nan 0.000 0.492 366 K N 0.800 121.187 120.400 -0.021 0.000 2.296 366 K HA 0.170 4.488 4.320 -0.003 0.000 0.200 366 K C 0.050 176.621 176.600 -0.049 0.000 1.048 366 K CA 0.269 56.534 56.287 -0.036 0.000 0.966 366 K CB -0.187 32.289 32.500 -0.040 0.000 0.754 366 K HN 0.240 nan 8.250 nan 0.000 0.466 367 V N 2.959 122.827 119.914 -0.077 0.000 2.493 367 V HA -0.054 4.064 4.120 -0.003 0.000 0.292 367 V C 0.442 176.452 176.094 -0.139 0.000 1.016 367 V CA 0.395 62.635 62.300 -0.100 0.000 1.097 367 V CB 0.474 32.212 31.823 -0.142 0.000 0.947 367 V HN 0.135 nan 8.190 nan 0.000 0.479 368 K N 5.594 125.953 120.400 -0.068 0.000 2.121 368 K HA 0.298 4.616 4.320 -0.003 0.000 0.235 368 K C -0.208 176.307 176.600 -0.143 0.000 1.200 368 K CA 0.158 56.413 56.287 -0.053 0.000 1.115 368 K CB -0.304 32.220 32.500 0.040 0.000 1.474 368 K HN 0.568 nan 8.250 nan 0.000 0.295 369 I N 3.745 124.109 120.570 -0.345 0.000 2.416 369 I HA 0.117 4.286 4.170 -0.003 0.000 0.288 369 I C -1.797 174.229 176.117 -0.152 0.000 1.051 369 I CA -2.365 58.611 61.300 -0.539 0.000 1.375 369 I CB 0.747 38.259 38.000 -0.813 0.000 1.407 369 I HN 0.215 nan 8.210 nan 0.000 0.516 370 P HA -0.068 nan 4.420 nan 0.000 0.259 370 P C 0.317 177.690 177.300 0.122 0.000 1.163 370 P CA 0.332 63.507 63.100 0.126 0.000 0.760 370 P CB 0.400 32.252 31.700 0.253 0.000 0.762 371 E N 1.827 122.081 120.200 0.090 0.000 2.401 371 E HA -0.166 4.183 4.350 -0.003 0.000 0.199 371 E C 0.758 177.429 176.600 0.117 0.000 1.023 371 E CA 0.920 57.376 56.400 0.094 0.000 0.859 371 E CB 0.030 29.766 29.700 0.060 0.000 0.780 371 E HN 0.603 nan 8.360 nan 0.000 0.523 372 D N -0.803 119.664 120.400 0.112 0.000 2.440 372 D HA -0.094 4.544 4.640 -0.003 0.000 0.216 372 D C -0.114 176.223 176.300 0.061 0.000 1.150 372 D CA -0.528 53.522 54.000 0.082 0.000 0.832 372 D CB -0.557 40.272 40.800 0.048 0.000 0.992 372 D HN 0.050 nan 8.370 nan 0.000 0.502 373 Y N 3.465 123.738 120.300 -0.044 0.000 2.712 373 Y HA 0.121 4.670 4.550 -0.003 0.000 0.333 373 Y C -1.916 173.736 175.900 -0.413 0.000 1.225 373 Y CA -1.081 56.913 58.100 -0.177 0.000 1.499 373 Y CB 0.545 38.905 38.460 -0.166 0.000 1.288 373 Y HN -0.037 nan 8.280 nan 0.000 0.575 374 P HA 0.144 nan 4.420 nan 0.000 0.281 374 P C -1.890 175.182 177.300 -0.380 0.000 1.252 374 P CA 0.222 63.099 63.100 -0.372 0.000 0.778 374 P CB 0.692 32.214 31.700 -0.297 0.000 0.895 375 Y N 1.826 122.157 120.300 0.052 0.000 2.492 375 Y HA 0.399 4.947 4.550 -0.003 0.000 0.346 375 Y C -1.894 173.933 175.900 -0.122 0.000 0.997 375 Y CA -2.641 55.405 58.100 -0.091 0.000 1.025 375 Y CB 1.292 39.709 38.460 -0.072 0.000 1.263 375 Y HN 0.285 nan 8.280 nan 0.000 0.454 376 P HA -0.040 nan 4.420 nan 0.000 0.266 376 P C 0.813 178.112 177.300 -0.002 0.000 1.195 376 P CA 0.035 63.128 63.100 -0.011 0.000 0.768 376 P CB 0.913 32.600 31.700 -0.020 0.000 0.838 377 E N 3.041 123.242 120.200 0.002 0.000 2.130 377 E HA -0.273 4.075 4.350 -0.003 0.000 0.196 377 E C 1.086 177.666 176.600 -0.033 0.000 0.998 377 E CA 1.771 58.165 56.400 -0.009 0.000 0.806 377 E CB -0.090 29.605 29.700 -0.008 0.000 0.738 377 E HN 0.513 nan 8.360 nan 0.000 0.459 378 E N 0.261 120.442 120.200 -0.032 0.000 2.187 378 E HA -0.197 4.151 4.350 -0.003 0.000 0.199 378 E C 2.117 178.659 176.600 -0.096 0.000 1.004 378 E CA 1.580 57.949 56.400 -0.051 0.000 0.813 378 E CB -0.433 29.253 29.700 -0.023 0.000 0.736 378 E HN 0.571 nan 8.360 nan 0.000 0.468 379 I N -2.354 118.157 120.570 -0.097 0.000 3.974 379 I HA 0.124 4.293 4.170 -0.003 0.000 0.334 379 I C 1.446 177.459 176.117 -0.174 0.000 1.437 379 I CA -0.094 61.111 61.300 -0.158 0.000 1.113 379 I CB 0.108 38.051 38.000 -0.094 0.000 1.063 379 I HN -0.052 nan 8.210 nan 0.000 0.400 380 L N 2.398 123.551 121.223 -0.117 0.000 2.201 380 L HA -0.116 4.223 4.340 -0.003 0.000 0.212 380 L C 2.481 179.278 176.870 -0.123 0.000 1.105 380 L CA 1.293 56.076 54.840 -0.096 0.000 0.775 380 L CB -0.662 41.374 42.059 -0.039 0.000 0.913 380 L HN 0.573 nan 8.230 nan 0.000 0.440 381 N N -0.737 117.873 118.700 -0.149 0.000 2.424 381 N HA -0.057 4.682 4.740 -0.003 0.000 0.178 381 N C 0.574 175.950 175.510 -0.224 0.000 1.060 381 N CA 0.218 53.172 53.050 -0.159 0.000 0.901 381 N CB 0.064 38.464 38.487 -0.145 0.000 0.979 381 N HN 0.120 nan 8.380 nan 0.000 0.451 382 K N 1.252 121.461 120.400 -0.319 0.000 2.230 382 K HA 0.191 4.510 4.320 -0.003 0.000 0.253 382 K C 0.928 177.353 176.600 -0.290 0.000 1.008 382 K CA -0.127 55.868 56.287 -0.487 0.000 0.910 382 K CB 0.153 32.139 32.500 -0.857 0.000 0.994 382 K HN 0.184 nan 8.250 nan 0.000 0.495 383 G N 0.748 109.407 108.800 -0.236 0.000 2.690 383 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.239 383 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.239 383 G C 0.967 175.849 174.900 -0.031 0.000 1.233 383 G CA -0.140 44.910 45.100 -0.084 0.000 0.847 383 G HN 0.687 nan 8.290 nan 0.000 0.588 384 K N 0.040 120.409 120.400 -0.052 0.000 2.063 384 K HA -0.190 4.129 4.320 -0.003 0.000 0.208 384 K C 2.119 178.692 176.600 -0.044 0.000 1.048 384 K CA 2.007 58.254 56.287 -0.067 0.000 0.928 384 K CB -0.144 32.319 32.500 -0.061 0.000 0.713 384 K HN 0.672 nan 8.250 nan 0.000 0.442 385 D N 0.022 120.413 120.400 -0.014 0.000 2.228 385 D HA -0.221 4.418 4.640 -0.003 0.000 0.203 385 D C 1.665 177.907 176.300 -0.097 0.000 0.988 385 D CA 1.161 55.123 54.000 -0.064 0.000 0.864 385 D CB -0.656 40.085 40.800 -0.098 0.000 0.928 385 D HN 0.247 nan 8.370 nan 0.000 0.469 386 F N 1.036 120.876 119.950 -0.184 0.000 2.186 386 F HA 0.066 4.591 4.527 -0.003 0.000 0.299 386 F C 2.721 178.428 175.800 -0.155 0.000 1.090 386 F CA 0.948 58.842 58.000 -0.176 0.000 1.307 386 F CB -0.107 38.779 39.000 -0.191 0.000 1.019 386 F HN -0.122 nan 8.300 nan 0.000 0.489 387 R N -0.137 120.316 120.500 -0.079 0.000 2.093 387 R HA -0.022 4.316 4.340 -0.003 0.000 0.224 387 R C 2.196 178.488 176.300 -0.013 0.000 1.101 387 R CA 1.193 57.094 56.100 -0.331 0.000 0.979 387 R CB -0.407 29.324 30.300 -0.948 0.000 0.877 387 R HN 0.292 nan 8.270 nan 0.000 0.441 388 I N 0.242 120.797 120.570 -0.025 0.000 2.286 388 I HA -0.275 3.894 4.170 -0.003 0.000 0.248 388 I C 2.581 178.753 176.117 0.092 0.000 1.115 388 I CA 1.117 62.449 61.300 0.053 0.000 1.392 388 I CB -0.353 37.638 38.000 -0.015 0.000 1.065 388 I HN 0.164 nan 8.210 nan 0.000 0.418 389 S N 0.128 115.808 115.700 -0.034 0.000 2.355 389 S HA -0.287 4.181 4.470 -0.003 0.000 0.222 389 S C 2.132 176.762 174.600 0.051 0.000 1.031 389 S CA 1.699 59.846 58.200 -0.087 0.000 0.993 389 S CB -0.368 62.697 63.200 -0.224 0.000 0.859 389 S HN 0.560 nan 8.310 nan 0.000 0.453 390 H N -0.555 118.555 119.070 0.068 0.000 2.265 390 H HA -0.189 4.365 4.556 -0.003 0.000 0.295 390 H C 1.819 177.270 175.328 0.205 0.000 1.084 390 H CA 2.659 58.810 56.048 0.172 0.000 1.261 390 H CB -0.888 29.061 29.762 0.312 0.000 1.360 390 H HN 0.650 nan 8.280 nan 0.000 0.487 391 W N 0.478 121.843 121.300 0.109 0.000 2.318 391 W HA -0.257 4.402 4.660 -0.003 0.000 0.313 391 W C 2.231 178.649 176.519 -0.168 0.000 1.221 391 W CA 1.802 59.041 57.345 -0.178 0.000 1.266 391 W CB -0.686 28.593 29.460 -0.302 0.000 1.150 391 W HN 0.376 nan 8.180 nan 0.000 0.496 392 L N 0.724 121.967 121.223 0.034 0.000 2.083 392 L HA -0.153 4.186 4.340 -0.003 0.000 0.209 392 L C 2.289 179.010 176.870 -0.248 0.000 1.083 392 L CA 1.969 56.711 54.840 -0.163 0.000 0.752 392 L CB -0.910 41.210 42.059 0.100 0.000 0.899 392 L HN 0.122 nan 8.230 nan 0.000 0.433 393 I N -0.595 119.871 120.570 -0.174 0.000 2.202 393 I HA -0.279 3.890 4.170 -0.003 0.000 0.242 393 I C 2.108 178.099 176.117 -0.211 0.000 1.091 393 I CA 1.062 62.269 61.300 -0.155 0.000 1.368 393 I CB -0.427 37.498 38.000 -0.124 0.000 1.058 393 I HN 0.350 nan 8.210 nan 0.000 0.410 394 N N 0.480 119.010 118.700 -0.283 0.000 2.080 394 N HA -0.178 4.560 4.740 -0.003 0.000 0.189 394 N C 1.884 177.234 175.510 -0.267 0.000 1.036 394 N CA 1.326 54.239 53.050 -0.229 0.000 0.846 394 N CB -0.259 38.143 38.487 -0.141 0.000 1.015 394 N HN 0.209 nan 8.380 nan 0.000 0.423 395 E N -0.182 119.703 120.200 -0.525 0.000 2.158 395 E HA 0.100 4.448 4.350 -0.003 0.000 0.191 395 E C 1.203 177.545 176.600 -0.430 0.000 0.982 395 E CA 0.501 56.554 56.400 -0.578 0.000 0.823 395 E CB 0.109 29.085 29.700 -1.207 0.000 0.766 395 E HN 0.176 nan 8.360 nan 0.000 0.468 396 L N -1.881 119.088 121.223 -0.424 0.000 2.817 396 L HA 0.348 4.686 4.340 -0.003 0.000 0.248 396 L C 1.016 177.820 176.870 -0.109 0.000 1.133 396 L CA 0.559 55.273 54.840 -0.210 0.000 0.935 396 L CB 0.851 42.812 42.059 -0.163 0.000 1.266 396 L HN 0.172 nan 8.230 nan 0.000 0.535 397 G N 0.615 109.342 108.800 -0.122 0.000 2.221 397 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.265 397 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.265 397 G C -0.108 174.784 174.900 -0.013 0.000 1.041 397 G CA 0.355 45.419 45.100 -0.060 0.000 0.807 397 G HN 0.115 nan 8.290 nan 0.000 0.502 398 V N -0.038 119.879 119.914 0.005 0.000 2.487 398 V HA 0.590 4.708 4.120 -0.003 0.000 0.298 398 V C 0.435 176.570 176.094 0.069 0.000 1.028 398 V CA -0.951 61.405 62.300 0.095 0.000 0.860 398 V CB 2.102 34.051 31.823 0.210 0.000 0.991 398 V HN 0.262 nan 8.190 nan 0.000 0.427 399 V N 4.194 124.152 119.914 0.073 0.000 2.383 399 V HA 0.849 4.967 4.120 -0.003 0.000 0.275 399 V C 0.400 176.450 176.094 -0.074 0.000 1.036 399 V CA -0.088 62.214 62.300 0.003 0.000 0.889 399 V CB 1.158 32.999 31.823 0.030 0.000 0.985 399 V HN 1.048 nan 8.190 nan 0.000 0.459 400 A N 6.026 128.700 122.820 -0.243 0.000 2.515 400 A HA 0.891 5.210 4.320 -0.003 0.000 0.296 400 A C -1.136 176.213 177.584 -0.391 0.000 1.094 400 A CA -0.637 51.082 52.037 -0.530 0.000 0.718 400 A CB 1.558 19.876 19.000 -1.137 0.000 1.307 400 A HN 0.553 nan 8.150 nan 0.000 0.408 401 I N 2.170 122.525 120.570 -0.357 0.000 2.359 401 I HA 0.365 4.534 4.170 -0.003 0.000 0.294 401 I C -2.306 173.564 176.117 -0.412 0.000 0.987 401 I CA -2.391 58.703 61.300 -0.343 0.000 1.225 401 I CB 1.459 39.357 38.000 -0.170 0.000 1.366 401 I HN 0.361 nan 8.210 nan 0.000 0.466 402 P HA 0.200 nan 4.420 nan 0.000 0.280 402 P C -2.226 174.752 177.300 -0.537 0.000 1.300 402 P CA -1.474 61.248 63.100 -0.631 0.000 0.785 402 P CB 0.639 31.642 31.700 -1.162 0.000 0.874 403 P HA -0.111 nan 4.420 nan 0.000 0.230 403 P C 1.250 178.519 177.300 -0.051 0.000 1.158 403 P CA 1.136 64.213 63.100 -0.040 0.000 0.769 403 P CB -0.526 31.290 31.700 0.193 0.000 0.807 404 T N -2.506 112.010 114.554 -0.065 0.000 3.025 404 T HA -0.145 4.204 4.350 -0.003 0.000 0.270 404 T C 1.716 176.408 174.700 -0.013 0.000 1.126 404 T CA 1.064 63.189 62.100 0.042 0.000 1.105 404 T CB -0.721 68.180 68.868 0.054 0.000 0.884 404 T HN 0.097 nan 8.240 nan 0.000 0.522 405 E N 1.333 121.333 120.200 -0.332 0.000 2.204 405 E HA -0.032 4.316 4.350 -0.003 0.000 0.194 405 E C 0.593 176.835 176.600 -0.598 0.000 0.989 405 E CA 0.839 56.929 56.400 -0.515 0.000 0.824 405 E CB -0.596 28.463 29.700 -1.068 0.000 0.756 405 E HN 0.801 nan 8.360 nan 0.000 0.477 406 F N -0.398 119.419 119.950 -0.221 0.000 2.819 406 F HA 0.306 4.831 4.527 -0.003 0.000 0.294 406 F C -0.454 174.594 175.800 -1.254 0.000 1.166 406 F CA -0.594 56.890 58.000 -0.860 0.000 1.374 406 F CB 0.115 38.724 39.000 -0.651 0.000 0.956 406 F HN -0.130 nan 8.300 nan 0.000 0.509 407 Y N -0.482 119.549 120.300 -0.448 0.000 2.609 407 Y HA 0.535 5.084 4.550 -0.003 0.000 0.342 407 Y C -0.455 175.447 175.900 0.003 0.000 1.058 407 Y CA -1.572 56.454 58.100 -0.124 0.000 1.055 407 Y CB 1.655 40.100 38.460 -0.026 0.000 1.292 407 Y HN -0.191 nan 8.280 nan 0.000 0.476 408 I N 1.658 122.295 120.570 0.113 0.000 2.499 408 I HA 0.221 4.389 4.170 -0.003 0.000 0.296 408 I C 1.135 177.195 176.117 -0.094 0.000 0.992 408 I CA -0.170 61.015 61.300 -0.192 0.000 1.297 408 I CB 1.371 38.966 38.000 -0.674 0.000 1.410 408 I HN 0.626 nan 8.210 nan 0.000 0.507 409 K N 3.914 124.246 120.400 -0.113 0.000 2.059 409 K HA -0.222 4.097 4.320 -0.003 0.000 0.212 409 K C 1.501 178.065 176.600 -0.060 0.000 1.050 409 K CA 2.191 58.427 56.287 -0.086 0.000 0.927 409 K CB -0.117 32.325 32.500 -0.097 0.000 0.714 409 K HN 0.696 nan 8.250 nan 0.000 0.447 410 E N -0.849 119.298 120.200 -0.089 0.000 2.463 410 E HA -0.189 4.160 4.350 -0.003 0.000 0.201 410 E C 0.826 177.563 176.600 0.228 0.000 1.045 410 E CA 1.317 57.724 56.400 0.011 0.000 0.872 410 E CB -0.367 29.327 29.700 -0.010 0.000 0.797 410 E HN 0.677 nan 8.360 nan 0.000 0.538 411 H N -0.659 118.446 119.070 0.059 0.000 3.170 411 H HA 0.212 4.766 4.556 -0.003 0.000 0.264 411 H C 1.572 176.901 175.328 0.001 0.000 1.113 411 H CA -0.175 55.944 56.048 0.119 0.000 1.194 411 H CB 0.801 30.735 29.762 0.286 0.000 1.553 411 H HN 0.097 nan 8.280 nan 0.000 0.538 412 E N 2.235 122.444 120.200 0.016 0.000 2.070 412 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 412 E C 1.890 178.278 176.600 -0.353 0.000 1.004 412 E CA 0.961 57.194 56.400 -0.278 0.000 0.805 412 E CB 0.212 29.830 29.700 -0.136 0.000 0.744 412 E HN 0.237 nan 8.360 nan 0.000 0.451 413 K N -0.106 120.189 120.400 -0.174 0.000 2.077 413 K HA -0.257 4.062 4.320 -0.003 0.000 0.213 413 K C 2.045 178.544 176.600 -0.169 0.000 1.051 413 K CA 1.341 57.543 56.287 -0.142 0.000 0.929 413 K CB -0.392 32.060 32.500 -0.081 0.000 0.715 413 K HN 0.197 nan 8.250 nan 0.000 0.451 414 A N 0.346 123.057 122.820 -0.180 0.000 2.093 414 A HA -0.157 4.161 4.320 -0.003 0.000 0.222 414 A C 1.881 179.379 177.584 -0.143 0.000 1.162 414 A CA 2.183 54.130 52.037 -0.150 0.000 0.655 414 A CB -0.291 18.657 19.000 -0.087 0.000 0.805 414 A HN 0.417 nan 8.150 nan 0.000 0.461 415 A N -0.378 122.294 122.820 -0.247 0.000 2.508 415 A HA 0.344 4.662 4.320 -0.003 0.000 0.257 415 A C 1.279 178.813 177.584 -0.083 0.000 1.226 415 A CA 0.624 52.607 52.037 -0.090 0.000 0.947 415 A CB -0.199 18.782 19.000 -0.032 0.000 1.079 415 A HN 0.669 nan 8.150 nan 0.000 0.531 416 E N 0.066 120.194 120.200 -0.120 0.000 2.331 416 E HA -0.194 4.155 4.350 -0.003 0.000 0.199 416 E C 0.867 177.448 176.600 -0.031 0.000 1.008 416 E CA 1.699 58.053 56.400 -0.077 0.000 0.843 416 E CB -0.488 29.162 29.700 -0.083 0.000 0.761 416 E HN 0.683 nan 8.360 nan 0.000 0.507 417 N N -0.069 118.630 118.700 -0.001 0.000 2.236 417 N HA 0.199 4.937 4.740 -0.003 0.000 0.196 417 N C -0.417 175.153 175.510 0.100 0.000 1.114 417 N CA -0.326 52.750 53.050 0.044 0.000 0.859 417 N CB 0.447 38.961 38.487 0.046 0.000 0.982 417 N HN 0.063 nan 8.380 nan 0.000 0.493 418 L N 1.020 122.292 121.223 0.082 0.000 2.399 418 L HA 0.504 4.842 4.340 -0.003 0.000 0.265 418 L C -0.366 176.502 176.870 -0.003 0.000 1.089 418 L CA -0.571 54.339 54.840 0.117 0.000 0.802 418 L CB 1.178 43.342 42.059 0.176 0.000 1.180 418 L HN -0.085 nan 8.230 nan 0.000 0.454 419 L N 1.994 123.208 121.223 -0.016 0.000 2.410 419 L HA 0.503 4.841 4.340 -0.003 0.000 0.270 419 L C -0.398 176.414 176.870 -0.097 0.000 0.983 419 L CA -0.539 54.165 54.840 -0.227 0.000 0.822 419 L CB 2.469 44.195 42.059 -0.555 0.000 1.285 419 L HN 0.587 nan 8.230 nan 0.000 0.409 420 R N 2.411 122.811 120.500 -0.166 0.000 2.297 420 R HA 0.564 4.902 4.340 -0.003 0.000 0.308 420 R C -1.642 174.605 176.300 -0.089 0.000 1.029 420 R CA -0.264 55.844 56.100 0.014 0.000 0.929 420 R CB 0.784 31.116 30.300 0.053 0.000 1.046 420 R HN 0.347 nan 8.270 nan 0.000 0.461 421 F N 1.680 121.790 119.950 0.267 0.000 2.522 421 F HA 0.580 5.106 4.527 -0.003 0.000 0.324 421 F C 0.038 176.009 175.800 0.285 0.000 1.077 421 F CA -0.752 57.405 58.000 0.262 0.000 0.944 421 F CB 2.354 41.584 39.000 0.385 0.000 1.175 421 F HN 0.556 nan 8.300 nan 0.000 0.468 422 A N 1.448 124.446 122.820 0.295 0.000 2.311 422 A HA 0.569 4.887 4.320 -0.003 0.000 0.306 422 A C 0.024 177.525 177.584 -0.138 0.000 1.189 422 A CA -0.547 51.556 52.037 0.109 0.000 0.791 422 A CB 0.815 19.860 19.000 0.076 0.000 1.172 422 A HN 0.904 nan 8.150 nan 0.000 0.481 423 V N 0.205 119.990 119.914 -0.215 0.000 3.499 423 V HA 0.059 4.178 4.120 -0.003 0.000 0.308 423 V C 0.877 176.805 176.094 -0.278 0.000 1.319 423 V CA 0.389 62.462 62.300 -0.378 0.000 1.194 423 V CB -1.448 30.001 31.823 -0.623 0.000 1.072 423 V HN 1.096 nan 8.190 nan 0.000 0.426 424 C N 0.420 119.491 119.300 -0.382 0.000 3.297 424 C HA 0.565 5.023 4.460 -0.003 0.000 0.533 424 C C 0.501 175.366 174.990 -0.209 0.000 1.228 424 C CA -0.995 57.799 59.018 -0.373 0.000 1.402 424 C CB -2.315 24.616 27.740 -1.349 0.000 1.728 424 C HN 0.494 nan 8.230 nan 0.000 0.637 425 K N 1.308 121.637 120.400 -0.117 0.000 2.378 425 K HA 0.486 4.804 4.320 -0.003 0.000 0.244 425 K C -0.501 176.098 176.600 -0.002 0.000 1.039 425 K CA -0.352 55.877 56.287 -0.097 0.000 0.863 425 K CB 1.219 33.605 32.500 -0.190 0.000 1.326 425 K HN 0.565 nan 8.250 nan 0.000 0.460 426 D N -0.845 119.557 120.400 0.002 0.000 2.329 426 D HA 0.117 4.755 4.640 -0.003 0.000 0.246 426 D C 0.138 176.415 176.300 -0.039 0.000 1.111 426 D CA -0.297 53.670 54.000 -0.055 0.000 0.941 426 D CB 0.615 41.394 40.800 -0.036 0.000 1.169 426 D HN 0.235 nan 8.370 nan 0.000 0.441 427 D N 0.884 121.228 120.400 -0.094 0.000 2.133 427 D HA -0.256 4.383 4.640 -0.003 0.000 0.192 427 D C 2.117 178.408 176.300 -0.015 0.000 1.001 427 D CA 2.215 56.171 54.000 -0.073 0.000 0.844 427 D CB -0.727 40.018 40.800 -0.092 0.000 0.944 427 D HN 0.575 nan 8.370 nan 0.000 0.447 428 A N -0.063 122.759 122.820 0.003 0.000 1.883 428 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 428 A C 2.248 179.862 177.584 0.050 0.000 1.186 428 A CA 1.607 53.656 52.037 0.020 0.000 0.624 428 A CB -1.220 17.796 19.000 0.027 0.000 0.822 428 A HN 0.361 nan 8.150 nan 0.000 0.444 429 Y N 0.359 120.636 120.300 -0.039 0.000 2.181 429 Y HA -0.170 4.378 4.550 -0.003 0.000 0.288 429 Y C 2.087 177.969 175.900 -0.031 0.000 1.146 429 Y CA 1.897 59.979 58.100 -0.031 0.000 1.164 429 Y CB -0.202 38.236 38.460 -0.036 0.000 0.982 429 Y HN 0.233 nan 8.280 nan 0.000 0.515 430 L N -0.306 120.987 121.223 0.118 0.000 2.046 430 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 430 L C 2.269 179.164 176.870 0.041 0.000 1.077 430 L CA 1.820 56.694 54.840 0.056 0.000 0.747 430 L CB -0.585 41.475 42.059 0.001 0.000 0.896 430 L HN 0.240 nan 8.230 nan 0.000 0.432 431 E N -0.080 120.122 120.200 0.004 0.000 2.153 431 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 431 E C 1.817 178.389 176.600 -0.047 0.000 0.988 431 E CA 1.235 57.624 56.400 -0.018 0.000 0.811 431 E CB -0.102 29.582 29.700 -0.026 0.000 0.746 431 E HN 0.366 nan 8.360 nan 0.000 0.466 432 N N 0.455 119.105 118.700 -0.085 0.000 2.270 432 N HA -0.076 4.662 4.740 -0.003 0.000 0.181 432 N C 1.496 176.925 175.510 -0.136 0.000 1.016 432 N CA 1.213 54.184 53.050 -0.130 0.000 0.870 432 N CB -0.021 38.344 38.487 -0.203 0.000 0.979 432 N HN 0.129 nan 8.380 nan 0.000 0.431 433 A N 0.019 122.766 122.820 -0.122 0.000 1.898 433 A HA -0.018 4.300 4.320 -0.003 0.000 0.216 433 A C 2.396 179.987 177.584 0.012 0.000 1.181 433 A CA 1.360 53.382 52.037 -0.025 0.000 0.620 433 A CB -0.879 18.182 19.000 0.102 0.000 0.819 433 A HN 0.151 nan 8.150 nan 0.000 0.442 434 V N 0.209 120.120 119.914 -0.005 0.000 2.332 434 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 434 V C 2.662 178.685 176.094 -0.117 0.000 1.055 434 V CA 2.225 64.456 62.300 -0.115 0.000 1.038 434 V CB -0.600 31.156 31.823 -0.111 0.000 0.651 434 V HN 0.513 nan 8.190 nan 0.000 0.450 435 E N -0.053 120.099 120.200 -0.079 0.000 2.072 435 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 435 E C 2.367 178.935 176.600 -0.053 0.000 0.985 435 E CA 1.235 57.595 56.400 -0.067 0.000 0.801 435 E CB -0.239 29.427 29.700 -0.057 0.000 0.750 435 E HN 0.434 nan 8.360 nan 0.000 0.452 436 R N 0.723 121.195 120.500 -0.046 0.000 2.096 436 R HA -0.020 4.319 4.340 -0.003 0.000 0.235 436 R C 2.380 178.678 176.300 -0.003 0.000 1.127 436 R CA 0.862 56.948 56.100 -0.023 0.000 0.968 436 R CB -0.550 29.739 30.300 -0.019 0.000 0.861 436 R HN 0.137 nan 8.270 nan 0.000 0.440 437 L N 0.336 121.544 121.223 -0.025 0.000 2.362 437 L HA -0.081 4.257 4.340 -0.003 0.000 0.219 437 L C 1.972 178.813 176.870 -0.049 0.000 1.134 437 L CA 1.089 55.911 54.840 -0.030 0.000 0.807 437 L CB -0.244 41.720 42.059 -0.157 0.000 0.927 437 L HN 0.189 nan 8.230 nan 0.000 0.447 438 K N -0.171 120.193 120.400 -0.061 0.000 2.280 438 K HA -0.129 4.189 4.320 -0.003 0.000 0.202 438 K C 1.895 178.508 176.600 0.023 0.000 1.047 438 K CA 0.721 56.981 56.287 -0.045 0.000 0.942 438 K CB 0.002 32.472 32.500 -0.050 0.000 0.739 438 K HN 0.207 nan 8.250 nan 0.000 0.457 439 L N 0.575 121.834 121.223 0.060 0.000 2.261 439 L HA -0.174 4.164 4.340 -0.003 0.000 0.216 439 L C 1.905 178.939 176.870 0.273 0.000 1.114 439 L CA 1.113 56.035 54.840 0.136 0.000 0.777 439 L CB -0.705 41.437 42.059 0.137 0.000 0.910 439 L HN 0.220 nan 8.230 nan 0.000 0.440 440 L N 0.450 121.824 121.223 0.251 0.000 2.353 440 L HA -0.187 4.152 4.340 -0.003 0.000 0.220 440 L C 2.540 179.582 176.870 0.285 0.000 1.133 440 L CA 1.385 56.446 54.840 0.367 0.000 0.798 440 L CB -0.767 41.423 42.059 0.218 0.000 0.922 440 L HN 0.398 nan 8.230 nan 0.000 0.445 441 K N -1.380 119.104 120.400 0.140 0.000 2.152 441 K HA -0.187 4.132 4.320 -0.003 0.000 0.206 441 K C 1.175 177.790 176.600 0.025 0.000 1.048 441 K CA 1.714 58.036 56.287 0.059 0.000 0.933 441 K CB -0.402 32.107 32.500 0.015 0.000 0.721 441 K HN 0.236 nan 8.250 nan 0.000 0.447 442 D N 0.060 120.449 120.400 -0.018 0.000 2.348 442 D HA -0.089 4.549 4.640 -0.003 0.000 0.216 442 D C 0.283 176.304 176.300 -0.464 0.000 0.970 442 D CA 0.905 54.741 54.000 -0.273 0.000 0.889 442 D CB 0.077 40.627 40.800 -0.417 0.000 0.912 442 D HN 0.433 nan 8.370 nan 0.000 0.524 443 Y N 0.480 120.847 120.300 0.111 0.000 2.720 443 Y HA 0.247 4.796 4.550 -0.003 0.000 0.277 443 Y C 1.099 177.019 175.900 0.033 0.000 1.144 443 Y CA -0.574 57.587 58.100 0.102 0.000 1.221 443 Y CB 0.398 38.981 38.460 0.204 0.000 1.163 443 Y HN -0.221 nan 8.280 nan 0.000 0.537 444 L N 0.000 121.273 121.223 0.083 0.000 2.949 444 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 444 L CA 0.000 54.863 54.840 0.038 0.000 0.813 444 L CB 0.000 42.071 42.059 0.019 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502