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 1za6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKI ScKASGYTFT DHAIHWVKQN PGQRLEWIGY DATA SEQUENCE FSPGNDDFKY NERFKGKATL TADTSASTAY VELSSLRSED TAVYFcTRSL DATA SEQUENCE NMAYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEPKSCXX XXXXXXXXXX XXXXXXXXQP REPQVYTLPP DATA SEQUENCE SRDELTKNQV SLTcLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS DATA SEQUENCE FFLYSKLTVD KSRWQQGNVF ScSVMHEALH NHYTQKSLSL SPGK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 V N 2.355 122.215 119.914 -0.091 0.000 2.530 2 V HA 0.346 4.465 4.120 -0.001 0.000 0.282 2 V C -0.091 175.885 176.094 -0.196 0.000 1.048 2 V CA 0.075 62.240 62.300 -0.226 0.000 0.997 2 V CB 0.916 32.294 31.823 -0.742 0.000 0.987 2 V HN 0.117 nan 8.190 nan 0.000 0.477 3 Q N 4.435 124.193 119.800 -0.071 0.000 2.340 3 Q HA 0.633 4.972 4.340 -0.001 0.000 0.276 3 Q C -1.611 174.411 176.000 0.037 0.000 1.048 3 Q CA -0.780 55.019 55.803 -0.008 0.000 0.832 3 Q CB 3.244 31.988 28.738 0.010 0.000 1.373 3 Q HN 0.635 nan 8.270 nan 0.000 0.409 4 L N 2.138 123.398 121.223 0.063 0.000 2.342 4 L HA 0.575 4.915 4.340 -0.001 0.000 0.276 4 L C -0.812 176.091 176.870 0.055 0.000 0.997 4 L CA -0.982 53.895 54.840 0.062 0.000 0.838 4 L CB 1.760 43.863 42.059 0.072 0.000 1.224 4 L HN 0.322 nan 8.230 nan 0.000 0.416 5 V N 2.787 122.714 119.914 0.022 0.000 2.384 5 V HA 0.379 4.499 4.120 -0.001 0.000 0.287 5 V C 0.008 176.112 176.094 0.017 0.000 1.020 5 V CA -0.657 61.658 62.300 0.025 0.000 0.850 5 V CB 1.541 33.368 31.823 0.007 0.000 0.987 5 V HN 0.752 nan 8.190 nan 0.000 0.436 6 Q N 1.691 121.516 119.800 0.042 0.000 2.199 6 Q HA 0.518 4.857 4.340 -0.001 0.000 0.232 6 Q C 0.581 176.607 176.000 0.043 0.000 0.969 6 Q CA -0.436 55.401 55.803 0.057 0.000 0.925 6 Q CB 1.659 30.450 28.738 0.088 0.000 1.198 6 Q HN 0.959 nan 8.270 nan 0.000 0.494 7 S N -0.582 115.150 115.700 0.054 0.000 2.608 7 S HA 0.417 4.886 4.470 -0.001 0.000 0.261 7 S C 0.396 175.012 174.600 0.027 0.000 1.314 7 S CA -0.486 57.736 58.200 0.036 0.000 0.992 7 S CB 0.663 63.889 63.200 0.043 0.000 0.935 7 S HN 0.681 nan 8.310 nan 0.000 0.564 8 G N -0.224 108.583 108.800 0.012 0.000 2.539 8 G HA2 0.526 4.485 3.960 -0.001 0.000 0.258 8 G HA3 0.526 4.485 3.960 -0.001 0.000 0.258 8 G C 0.196 175.096 174.900 0.000 0.000 1.202 8 G CA -0.438 44.663 45.100 0.001 0.000 0.851 8 G HN 1.201 nan 8.290 nan 0.000 0.556 9 A N 0.600 123.418 122.820 -0.004 0.000 2.425 9 A HA 0.582 4.901 4.320 -0.001 0.000 0.242 9 A C 0.468 178.051 177.584 -0.003 0.000 1.077 9 A CA 0.326 52.364 52.037 0.002 0.000 0.781 9 A CB 0.139 19.142 19.000 0.005 0.000 1.020 9 A HN 0.981 nan 8.150 nan 0.000 0.494 10 E N -0.060 120.145 120.200 0.007 0.000 2.407 10 E HA 0.521 4.870 4.350 -0.001 0.000 0.279 10 E C -1.295 175.323 176.600 0.030 0.000 1.012 10 E CA -0.929 55.479 56.400 0.014 0.000 0.800 10 E CB 1.325 31.028 29.700 0.005 0.000 1.276 10 E HN 0.761 nan 8.360 nan 0.000 0.452 11 V N 1.192 121.144 119.914 0.064 0.000 2.997 11 V HA 0.692 4.811 4.120 -0.001 0.000 0.311 11 V C -1.008 175.130 176.094 0.073 0.000 1.066 11 V CA -0.213 62.148 62.300 0.103 0.000 1.039 11 V CB 1.517 33.487 31.823 0.245 0.000 1.081 11 V HN 0.593 nan 8.190 nan 0.000 0.467 12 V N 4.178 124.137 119.914 0.074 0.000 2.777 12 V HA 0.396 4.516 4.120 -0.001 0.000 0.306 12 V C -0.463 175.657 176.094 0.044 0.000 1.112 12 V CA -1.126 61.197 62.300 0.039 0.000 0.917 12 V CB 1.881 33.708 31.823 0.008 0.000 1.018 12 V HN 0.959 nan 8.190 nan 0.000 0.426 13 K N 5.967 126.383 120.400 0.027 0.000 2.489 13 K HA 0.239 4.558 4.320 -0.001 0.000 0.278 13 K C -2.370 174.240 176.600 0.017 0.000 1.000 13 K CA -1.085 55.214 56.287 0.021 0.000 1.012 13 K CB 0.470 32.974 32.500 0.006 0.000 0.903 13 K HN 0.362 nan 8.250 nan 0.000 0.485 14 P HA 0.010 nan 4.420 nan 0.000 0.268 14 P C 0.474 177.778 177.300 0.007 0.000 1.205 14 P CA 0.594 63.706 63.100 0.019 0.000 0.771 14 P CB 0.893 32.605 31.700 0.021 0.000 0.858 15 G N 1.427 110.229 108.800 0.004 0.000 2.299 15 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.237 15 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.237 15 G C 0.519 175.411 174.900 -0.013 0.000 1.027 15 G CA 0.256 45.353 45.100 -0.004 0.000 0.619 15 G HN 0.867 nan 8.290 nan 0.000 0.513 16 A N -0.090 122.723 122.820 -0.013 0.000 2.292 16 A HA 0.795 5.114 4.320 -0.001 0.000 0.265 16 A C 0.736 178.299 177.584 -0.036 0.000 1.133 16 A CA 1.215 53.239 52.037 -0.023 0.000 0.807 16 A CB 0.458 19.448 19.000 -0.017 0.000 1.102 16 A HN 1.276 nan 8.150 nan 0.000 0.502 17 S N -2.255 113.416 115.700 -0.048 0.000 2.634 17 S HA 0.681 5.150 4.470 -0.001 0.000 0.296 17 S C -0.834 173.718 174.600 -0.081 0.000 1.104 17 S CA -0.254 57.903 58.200 -0.071 0.000 0.920 17 S CB 1.640 64.794 63.200 -0.076 0.000 1.111 17 S HN 1.674 nan 8.310 nan 0.000 0.493 18 V N 1.024 120.870 119.914 -0.113 0.000 3.087 18 V HA 0.781 4.900 4.120 -0.001 0.000 0.306 18 V C -1.891 174.114 176.094 -0.147 0.000 1.187 18 V CA -0.752 61.478 62.300 -0.115 0.000 0.999 18 V CB 2.126 33.878 31.823 -0.118 0.000 1.049 18 V HN 0.889 nan 8.190 nan 0.000 0.431 19 K N 5.902 126.233 120.400 -0.114 0.000 2.626 19 K HA 0.539 4.858 4.320 -0.001 0.000 0.223 19 K C -0.894 175.684 176.600 -0.036 0.000 0.992 19 K CA -0.588 55.635 56.287 -0.107 0.000 1.024 19 K CB 0.888 33.331 32.500 -0.095 0.000 1.225 19 K HN 0.783 nan 8.250 nan 0.000 0.498 20 I N 2.775 123.281 120.570 -0.106 0.000 2.754 20 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 20 I C 0.473 176.625 176.117 0.059 0.000 1.166 20 I CA 0.181 61.465 61.300 -0.027 0.000 1.417 20 I CB 1.165 39.139 38.000 -0.044 0.000 1.382 20 I HN 0.616 nan 8.210 nan 0.000 0.588 21 S N 4.390 120.148 115.700 0.097 0.000 2.607 21 S HA 0.567 5.037 4.470 -0.001 0.000 0.303 21 S C -0.852 173.793 174.600 0.076 0.000 1.086 21 S CA -0.839 57.331 58.200 -0.050 0.000 0.995 21 S CB 2.006 65.124 63.200 -0.136 0.000 1.084 21 S HN 0.717 nan 8.310 nan 0.000 0.507 22 c N 2.246 120.824 118.600 -0.036 0.000 2.547 22 c HA 0.660 5.229 4.570 -0.001 0.000 0.327 22 c C -0.593 173.433 174.090 -0.108 0.000 1.076 22 c CA -0.580 55.735 56.329 -0.024 0.000 1.390 22 c CB -0.231 42.240 42.510 -0.066 0.000 1.918 22 c HN 0.993 nan 8.230 nan 0.000 0.438 23 K N 4.107 124.444 120.400 -0.106 0.000 2.267 23 K HA 0.673 4.992 4.320 -0.001 0.000 0.282 23 K C 0.094 176.623 176.600 -0.118 0.000 1.078 23 K CA 0.093 56.285 56.287 -0.158 0.000 0.903 23 K CB 0.785 33.208 32.500 -0.129 0.000 1.111 23 K HN 0.783 nan 8.250 nan 0.000 0.475 24 A N 3.489 126.203 122.820 -0.176 0.000 2.354 24 A HA 0.619 4.939 4.320 -0.001 0.000 0.269 24 A C -0.789 176.674 177.584 -0.201 0.000 1.109 24 A CA -0.301 51.677 52.037 -0.098 0.000 0.800 24 A CB 0.313 19.320 19.000 0.011 0.000 1.045 24 A HN 0.836 nan 8.150 nan 0.000 0.489 25 S N 0.035 115.667 115.700 -0.113 0.000 2.535 25 S HA 0.691 5.161 4.470 -0.001 0.000 0.272 25 S C 0.174 174.766 174.600 -0.013 0.000 1.149 25 S CA -0.133 58.002 58.200 -0.108 0.000 0.888 25 S CB 1.227 64.385 63.200 -0.071 0.000 1.110 25 S HN 2.523 nan 8.310 nan 0.000 0.463 26 G N 0.423 109.215 108.800 -0.014 0.000 2.134 26 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.209 26 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.209 26 G C -0.391 174.615 174.900 0.178 0.000 0.993 26 G CA 0.700 45.834 45.100 0.056 0.000 0.669 26 G HN 2.171 nan 8.290 nan 0.000 0.519 27 Y N -3.067 117.231 120.300 -0.004 0.000 2.774 27 Y HA 0.600 5.149 4.550 -0.001 0.000 0.346 27 Y C -0.192 175.737 175.900 0.048 0.000 1.222 27 Y CA -0.784 57.328 58.100 0.021 0.000 1.088 27 Y CB 0.173 38.653 38.460 0.034 0.000 1.354 27 Y HN 0.256 nan 8.280 nan 0.000 0.455 28 T N 3.674 118.339 114.554 0.185 0.000 2.848 28 T HA 0.094 4.444 4.350 -0.001 0.000 0.283 28 T C 0.762 175.477 174.700 0.026 0.000 0.919 28 T CA 0.073 62.205 62.100 0.052 0.000 1.071 28 T CB -0.612 68.298 68.868 0.071 0.000 0.912 28 T HN 0.673 nan 8.240 nan 0.000 0.570 29 F N 2.923 122.652 119.950 -0.368 0.000 2.158 29 F HA -0.290 4.237 4.527 -0.001 0.000 0.299 29 F C 2.199 178.010 175.800 0.018 0.000 1.060 29 F CA 1.411 59.235 58.000 -0.293 0.000 1.284 29 F CB 0.152 39.026 39.000 -0.210 0.000 1.035 29 F HN 0.472 nan 8.300 nan 0.000 0.496 30 T N -1.347 113.189 114.554 -0.029 0.000 3.287 30 T HA 0.079 4.429 4.350 -0.001 0.000 0.253 30 T C 0.561 175.219 174.700 -0.071 0.000 0.975 30 T CA 0.303 62.349 62.100 -0.090 0.000 0.912 30 T CB -0.481 68.382 68.868 -0.009 0.000 1.071 30 T HN 0.217 nan 8.240 nan 0.000 0.578 31 D N -0.006 120.346 120.400 -0.080 0.000 2.423 31 D HA 0.182 4.821 4.640 -0.001 0.000 0.212 31 D C 0.095 176.078 176.300 -0.529 0.000 1.060 31 D CA 0.358 54.184 54.000 -0.289 0.000 0.872 31 D CB 0.470 41.067 40.800 -0.339 0.000 1.012 31 D HN 0.455 nan 8.370 nan 0.000 0.503 32 H N -0.637 118.486 119.070 0.088 0.000 2.930 32 H HA 0.670 5.226 4.556 -0.001 0.000 0.371 32 H C -0.455 174.894 175.328 0.035 0.000 1.169 32 H CA -1.186 54.879 56.048 0.028 0.000 1.157 32 H CB 1.553 31.288 29.762 -0.045 0.000 1.789 32 H HN -0.095 nan 8.280 nan 0.000 0.547 33 A N 2.643 125.579 122.820 0.192 0.000 2.332 33 A HA 0.439 4.759 4.320 -0.001 0.000 0.258 33 A C 0.008 177.730 177.584 0.231 0.000 1.087 33 A CA -0.401 51.750 52.037 0.190 0.000 0.802 33 A CB 0.312 19.430 19.000 0.198 0.000 1.042 33 A HN 0.484 nan 8.150 nan 0.000 0.489 34 I N 1.538 122.241 120.570 0.221 0.000 2.377 34 I HA 0.281 4.450 4.170 -0.001 0.000 0.293 34 I C -0.455 175.721 176.117 0.098 0.000 0.987 34 I CA -0.131 61.246 61.300 0.128 0.000 1.185 34 I CB 0.962 39.013 38.000 0.086 0.000 1.341 34 I HN 0.657 nan 8.210 nan 0.000 0.455 35 H N 4.563 123.571 119.070 -0.102 0.000 2.499 35 H HA 0.411 4.967 4.556 -0.001 0.000 0.340 35 H C -1.178 173.968 175.328 -0.304 0.000 1.148 35 H CA -0.064 55.990 56.048 0.012 0.000 1.215 35 H CB 1.208 31.067 29.762 0.161 0.000 1.529 35 H HN 0.405 nan 8.280 nan 0.000 0.510 36 W N 2.131 123.442 121.300 0.018 0.000 2.529 36 W HA 0.582 5.241 4.660 -0.001 0.000 0.321 36 W C -1.018 175.486 176.519 -0.026 0.000 1.047 36 W CA -0.636 56.706 57.345 -0.005 0.000 1.216 36 W CB 1.382 30.816 29.460 -0.043 0.000 1.357 36 W HN 0.219 nan 8.180 nan 0.000 0.489 37 V N 3.739 123.829 119.914 0.294 0.000 2.483 37 V HA 0.333 4.453 4.120 -0.001 0.000 0.297 37 V C -0.001 176.247 176.094 0.257 0.000 1.027 37 V CA -1.557 60.915 62.300 0.288 0.000 0.855 37 V CB 1.272 33.332 31.823 0.394 0.000 0.995 37 V HN 0.463 nan 8.190 nan 0.000 0.424 38 K N 3.774 124.197 120.400 0.038 0.000 2.098 38 K HA 0.611 4.930 4.320 -0.001 0.000 0.257 38 K C -0.598 175.994 176.600 -0.015 0.000 0.999 38 K CA -0.533 55.607 56.287 -0.245 0.000 0.924 38 K CB 1.456 33.678 32.500 -0.463 0.000 1.028 38 K HN 0.795 nan 8.250 nan 0.000 0.466 39 Q N 3.300 123.059 119.800 -0.068 0.000 2.444 39 Q HA 0.221 4.561 4.340 -0.001 0.000 0.251 39 Q C -1.420 174.586 176.000 0.010 0.000 0.939 39 Q CA -0.579 55.270 55.803 0.076 0.000 0.740 39 Q CB 0.969 29.863 28.738 0.259 0.000 1.308 39 Q HN 0.583 nan 8.270 nan 0.000 0.461 40 N N 4.013 122.729 118.700 0.027 0.000 2.453 40 N HA 0.190 4.929 4.740 -0.001 0.000 0.253 40 N C -2.377 173.157 175.510 0.040 0.000 1.252 40 N CA -1.101 51.966 53.050 0.028 0.000 0.917 40 N CB 0.810 39.328 38.487 0.052 0.000 1.117 40 N HN 0.482 nan 8.380 nan 0.000 0.442 41 P HA -0.074 nan 4.420 nan 0.000 0.255 41 P C 0.773 178.095 177.300 0.037 0.000 1.173 41 P CA 0.976 64.096 63.100 0.033 0.000 0.780 41 P CB -0.127 31.591 31.700 0.029 0.000 0.758 42 G N 3.443 112.266 108.800 0.039 0.000 2.609 42 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.288 42 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.288 42 G C 0.116 175.041 174.900 0.041 0.000 1.211 42 G CA 0.331 45.452 45.100 0.034 0.000 0.963 42 G HN 0.813 nan 8.290 nan 0.000 0.541 43 Q N 0.870 120.694 119.800 0.040 0.000 2.670 43 Q HA -0.172 4.168 4.340 -0.001 0.000 0.377 43 Q C 0.537 176.572 176.000 0.057 0.000 1.672 43 Q CA 1.602 57.433 55.803 0.047 0.000 0.776 43 Q CB 0.180 28.949 28.738 0.052 0.000 1.347 43 Q HN 1.079 nan 8.270 nan 0.000 0.587 44 R N 0.390 120.928 120.500 0.062 0.000 2.538 44 R HA -0.009 4.331 4.340 -0.001 0.000 0.273 44 R C -0.747 175.616 176.300 0.105 0.000 0.967 44 R CA -0.054 56.092 56.100 0.076 0.000 1.101 44 R CB 0.115 30.463 30.300 0.079 0.000 0.908 44 R HN 0.463 nan 8.270 nan 0.000 0.411 45 L N 4.376 125.667 121.223 0.113 0.000 2.367 45 L HA 0.179 4.518 4.340 -0.001 0.000 0.275 45 L C 0.239 177.239 176.870 0.217 0.000 1.129 45 L CA 0.820 55.755 54.840 0.159 0.000 0.839 45 L CB 1.080 43.234 42.059 0.159 0.000 1.133 45 L HN 0.678 nan 8.230 nan 0.000 0.453 46 E N 1.790 122.144 120.200 0.256 0.000 2.195 46 E HA 0.239 4.589 4.350 -0.001 0.000 0.271 46 E C -1.471 175.381 176.600 0.419 0.000 0.923 46 E CA -0.677 55.942 56.400 0.365 0.000 0.790 46 E CB 1.570 31.541 29.700 0.453 0.000 1.155 46 E HN 0.523 nan 8.360 nan 0.000 0.402 47 W N 4.775 126.256 121.300 0.302 0.000 2.335 47 W HA 0.341 5.001 4.660 -0.001 0.000 0.307 47 W C -0.265 176.482 176.519 0.380 0.000 1.117 47 W CA -0.359 57.160 57.345 0.291 0.000 1.228 47 W CB 0.407 30.027 29.460 0.266 0.000 1.240 47 W HN 0.606 nan 8.180 nan 0.000 0.468 48 I N 4.960 125.364 120.570 -0.276 0.000 2.339 48 I HA 0.326 4.496 4.170 -0.001 0.000 0.245 48 I C 1.457 177.202 176.117 -0.619 0.000 1.096 48 I CA 1.040 62.169 61.300 -0.285 0.000 1.408 48 I CB -0.599 37.182 38.000 -0.365 0.000 1.092 48 I HN 0.592 nan 8.210 nan 0.000 0.423 49 G N -0.408 107.665 108.800 -1.213 0.000 2.324 49 G HA2 0.322 4.281 3.960 -0.001 0.000 0.293 49 G HA3 0.322 4.281 3.960 -0.001 0.000 0.293 49 G C -2.015 172.589 174.900 -0.494 0.000 1.297 49 G CA -0.501 43.884 45.100 -1.192 0.000 0.853 49 G HN 0.163 nan 8.290 nan 0.000 0.535 50 Y N -1.360 118.746 120.300 -0.324 0.000 2.553 50 Y HA 0.873 5.422 4.550 -0.001 0.000 0.347 50 Y C -1.612 174.256 175.900 -0.053 0.000 1.019 50 Y CA -2.216 55.726 58.100 -0.263 0.000 1.032 50 Y CB 2.142 40.133 38.460 -0.783 0.000 1.284 50 Y HN 0.798 nan 8.280 nan 0.000 0.466 51 F N 1.989 121.962 119.950 0.038 0.000 2.547 51 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 51 F C -0.718 175.191 175.800 0.182 0.000 1.121 51 F CA -0.683 57.340 58.000 0.038 0.000 0.911 51 F CB 2.058 41.100 39.000 0.071 0.000 1.179 51 F HN 0.655 nan 8.300 nan 0.000 0.443 52 S N 8.095 123.770 115.700 -0.042 0.000 2.464 52 S HA 0.410 4.880 4.470 -0.001 0.000 0.313 52 S C -2.621 172.032 174.600 0.087 0.000 1.078 52 S CA -1.778 56.474 58.200 0.088 0.000 1.096 52 S CB 0.145 63.388 63.200 0.072 0.000 1.032 52 S HN 0.395 nan 8.310 nan 0.000 0.498 53 P HA 0.325 nan 4.420 nan 0.000 0.271 53 P C 0.837 178.126 177.300 -0.017 0.000 1.220 53 P CA 0.608 63.742 63.100 0.057 0.000 0.768 53 P CB 1.007 32.412 31.700 -0.493 0.000 0.848 54 G N 4.738 113.573 108.800 0.059 0.000 2.483 54 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.196 54 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.196 54 G C 0.642 175.565 174.900 0.039 0.000 2.335 54 G CA 0.234 45.353 45.100 0.032 0.000 1.576 54 G HN 0.569 nan 8.290 nan 0.000 0.499 55 N N 1.547 120.253 118.700 0.010 0.000 2.336 55 N HA 0.346 5.085 4.740 -0.001 0.000 0.189 55 N C 0.549 176.044 175.510 -0.026 0.000 1.113 55 N CA 1.102 54.148 53.050 -0.007 0.000 0.858 55 N CB 0.175 38.646 38.487 -0.026 0.000 0.970 55 N HN 0.518 nan 8.380 nan 0.000 0.471 56 D N -1.270 119.118 120.400 -0.019 0.000 2.983 56 D HA -0.227 4.413 4.640 -0.001 0.000 0.225 56 D C -0.995 175.113 176.300 -0.319 0.000 1.174 56 D CA 1.379 55.335 54.000 -0.073 0.000 0.831 56 D CB -1.022 39.862 40.800 0.141 0.000 1.104 56 D HN 0.628 nan 8.370 nan 0.000 0.421 57 D N -0.296 119.904 120.400 -0.334 0.000 2.304 57 D HA 0.475 5.114 4.640 -0.001 0.000 0.247 57 D C -0.357 175.600 176.300 -0.573 0.000 1.089 57 D CA -0.256 53.499 54.000 -0.409 0.000 0.910 57 D CB 0.509 41.188 40.800 -0.202 0.000 1.199 57 D HN 0.105 nan 8.370 nan 0.000 0.426 58 F N -0.017 119.593 119.950 -0.566 0.000 2.654 58 F HA 0.591 5.118 4.527 -0.001 0.000 0.308 58 F C -1.331 174.003 175.800 -0.776 0.000 1.108 58 F CA -1.293 56.175 58.000 -0.886 0.000 0.957 58 F CB 1.114 39.642 39.000 -0.787 0.000 1.309 58 F HN 0.261 nan 8.300 nan 0.000 0.446 59 K N 2.077 121.915 120.400 -0.937 0.000 2.427 59 K HA 0.590 4.910 4.320 -0.001 0.000 0.252 59 K C -2.160 174.266 176.600 -0.290 0.000 0.931 59 K CA -0.473 55.614 56.287 -0.334 0.000 0.793 59 K CB 1.717 34.277 32.500 0.101 0.000 1.211 59 K HN 0.776 nan 8.250 nan 0.000 0.426 60 Y N 0.968 121.348 120.300 0.134 0.000 2.545 60 Y HA 0.336 4.886 4.550 -0.001 0.000 0.324 60 Y C 0.398 176.413 175.900 0.193 0.000 1.220 60 Y CA -0.642 57.497 58.100 0.065 0.000 1.290 60 Y CB 1.283 39.792 38.460 0.081 0.000 1.355 60 Y HN 0.603 nan 8.280 nan 0.000 0.516 61 N N 1.163 120.088 118.700 0.376 0.000 2.419 61 N HA 0.045 4.785 4.740 -0.001 0.000 0.277 61 N C 0.260 175.939 175.510 0.282 0.000 1.006 61 N CA -0.143 53.182 53.050 0.459 0.000 0.923 61 N CB 1.234 40.032 38.487 0.518 0.000 1.140 61 N HN 0.666 nan 8.380 nan 0.000 0.488 62 E N 2.253 122.576 120.200 0.204 0.000 2.273 62 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 62 E C 1.216 177.798 176.600 -0.031 0.000 1.002 62 E CA 0.646 57.098 56.400 0.086 0.000 0.828 62 E CB 0.129 29.869 29.700 0.065 0.000 0.747 62 E HN 0.573 nan 8.360 nan 0.000 0.491 63 R N 0.012 120.432 120.500 -0.133 0.000 2.148 63 R HA -0.081 4.259 4.340 -0.001 0.000 0.227 63 R C 1.156 177.058 176.300 -0.663 0.000 1.103 63 R CA 0.760 56.603 56.100 -0.428 0.000 0.983 63 R CB -0.062 29.855 30.300 -0.638 0.000 0.874 63 R HN 0.149 nan 8.270 nan 0.000 0.451 64 F N 0.180 120.170 119.950 0.066 0.000 2.678 64 F HA 0.306 4.832 4.527 -0.001 0.000 0.305 64 F C 0.742 176.482 175.800 -0.101 0.000 1.090 64 F CA -0.387 57.626 58.000 0.021 0.000 1.272 64 F CB 0.021 39.064 39.000 0.072 0.000 1.060 64 F HN -0.273 nan 8.300 nan 0.000 0.576 65 K N 0.573 120.948 120.400 -0.042 0.000 2.447 65 K HA 0.333 4.653 4.320 -0.001 0.000 0.281 65 K C 1.229 177.720 176.600 -0.182 0.000 1.031 65 K CA 1.191 57.333 56.287 -0.241 0.000 1.019 65 K CB 0.036 32.464 32.500 -0.119 0.000 0.918 65 K HN 0.408 nan 8.250 nan 0.000 0.476 66 G N 3.833 112.483 108.800 -0.249 0.000 2.345 66 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 66 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 66 G C 0.879 175.715 174.900 -0.107 0.000 1.058 66 G CA 0.425 45.436 45.100 -0.149 0.000 0.632 66 G HN 0.624 nan 8.290 nan 0.000 0.508 67 K N 1.448 121.816 120.400 -0.054 0.000 2.323 67 K HA 0.725 5.045 4.320 -0.001 0.000 0.197 67 K C 0.952 177.531 176.600 -0.035 0.000 1.043 67 K CA 1.639 57.926 56.287 0.001 0.000 0.997 67 K CB 0.204 32.777 32.500 0.122 0.000 0.807 67 K HN 1.141 nan 8.250 nan 0.000 0.497 68 A N -0.535 122.243 122.820 -0.070 0.000 2.423 68 A HA 0.697 5.017 4.320 -0.001 0.000 0.304 68 A C -1.150 176.354 177.584 -0.134 0.000 1.104 68 A CA -0.694 51.289 52.037 -0.089 0.000 0.757 68 A CB 1.800 20.796 19.000 -0.006 0.000 1.313 68 A HN 0.092 nan 8.150 nan 0.000 0.423 69 T N 2.229 116.727 114.554 -0.094 0.000 3.078 69 T HA 0.422 4.772 4.350 -0.001 0.000 0.328 69 T C -0.574 174.081 174.700 -0.074 0.000 0.987 69 T CA -0.158 61.915 62.100 -0.045 0.000 1.049 69 T CB 0.081 68.876 68.868 -0.122 0.000 1.011 69 T HN 0.485 nan 8.240 nan 0.000 0.463 70 L N 3.685 124.927 121.223 0.031 0.000 2.371 70 L HA 0.723 5.062 4.340 -0.001 0.000 0.272 70 L C 0.891 177.614 176.870 -0.245 0.000 1.124 70 L CA -0.329 54.447 54.840 -0.107 0.000 0.816 70 L CB 0.729 42.800 42.059 0.020 0.000 1.129 70 L HN 0.729 nan 8.230 nan 0.000 0.448 71 T N -0.473 113.751 114.554 -0.550 0.000 2.769 71 T HA 0.854 5.203 4.350 -0.001 0.000 0.306 71 T C -1.052 173.213 174.700 -0.725 0.000 1.400 71 T CA -0.742 60.840 62.100 -0.864 0.000 1.007 71 T CB 2.042 70.714 68.868 -0.327 0.000 1.392 71 T HN 0.846 nan 8.240 nan 0.000 0.500 72 A N 0.527 123.043 122.820 -0.507 0.000 2.594 72 A HA 0.702 5.021 4.320 -0.001 0.000 0.296 72 A C -2.049 175.651 177.584 0.194 0.000 1.061 72 A CA -0.669 51.382 52.037 0.023 0.000 0.689 72 A CB 1.875 20.922 19.000 0.079 0.000 1.280 72 A HN 0.918 nan 8.150 nan 0.000 0.406 73 D N 1.941 122.537 120.400 0.327 0.000 2.446 73 D HA 0.360 5.000 4.640 -0.001 0.000 0.251 73 D C 1.135 177.577 176.300 0.235 0.000 1.137 73 D CA 0.343 54.482 54.000 0.231 0.000 0.890 73 D CB 1.167 42.089 40.800 0.204 0.000 1.071 73 D HN 0.451 nan 8.370 nan 0.000 0.528 74 T N 0.986 115.735 114.554 0.326 0.000 2.684 74 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 74 T C 1.992 176.769 174.700 0.127 0.000 1.036 74 T CA 1.820 64.151 62.100 0.385 0.000 1.148 74 T CB -0.411 68.643 68.868 0.311 0.000 0.863 74 T HN 0.450 nan 8.240 nan 0.000 0.436 75 S N 2.830 118.576 115.700 0.076 0.000 2.374 75 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 75 S C 2.424 176.996 174.600 -0.047 0.000 1.037 75 S CA 1.048 59.258 58.200 0.017 0.000 1.024 75 S CB -0.900 62.313 63.200 0.022 0.000 0.861 75 S HN 0.667 nan 8.310 nan 0.000 0.456 76 A N 0.508 123.287 122.820 -0.069 0.000 1.970 76 A HA 0.373 4.692 4.320 -0.001 0.000 0.216 76 A C 1.554 178.946 177.584 -0.319 0.000 1.170 76 A CA 1.078 53.037 52.037 -0.130 0.000 0.645 76 A CB -0.729 18.237 19.000 -0.057 0.000 0.816 76 A HN 1.098 nan 8.150 nan 0.000 0.447 77 S N -1.553 113.805 115.700 -0.571 0.000 3.808 77 S HA -0.137 4.332 4.470 -0.001 0.000 0.312 77 S C 0.109 173.769 174.600 -1.568 0.000 1.134 77 S CA 1.154 58.569 58.200 -1.308 0.000 0.884 77 S CB -2.028 60.778 63.200 -0.657 0.000 0.918 77 S HN 1.807 nan 8.310 nan 0.000 0.523 78 T N -0.407 113.499 114.554 -1.080 0.000 2.916 78 T HA 0.797 5.147 4.350 -0.001 0.000 0.298 78 T C -0.403 174.202 174.700 -0.159 0.000 1.031 78 T CA 0.184 61.950 62.100 -0.556 0.000 0.993 78 T CB 1.841 70.453 68.868 -0.427 0.000 1.045 78 T HN 1.147 nan 8.240 nan 0.000 0.454 79 A N 3.141 125.959 122.820 -0.003 0.000 2.306 79 A HA 0.844 5.164 4.320 -0.001 0.000 0.330 79 A C -1.487 176.069 177.584 -0.047 0.000 1.146 79 A CA -0.726 51.422 52.037 0.186 0.000 0.827 79 A CB 0.636 19.894 19.000 0.429 0.000 1.178 79 A HN 0.845 nan 8.150 nan 0.000 0.490 80 Y N -0.534 119.873 120.300 0.177 0.000 2.570 80 Y HA 0.619 5.168 4.550 -0.001 0.000 0.345 80 Y C -0.097 175.510 175.900 -0.488 0.000 1.014 80 Y CA -0.782 57.272 58.100 -0.077 0.000 1.063 80 Y CB 2.401 40.769 38.460 -0.153 0.000 1.272 80 Y HN 0.594 nan 8.280 nan 0.000 0.477 81 V N 1.815 121.322 119.914 -0.678 0.000 2.686 81 V HA 0.506 4.626 4.120 -0.001 0.000 0.306 81 V C -1.478 174.323 176.094 -0.489 0.000 1.065 81 V CA -0.416 61.360 62.300 -0.874 0.000 0.894 81 V CB 1.869 32.724 31.823 -1.612 0.000 1.004 81 V HN 0.899 nan 8.190 nan 0.000 0.424 82 E N 5.912 125.906 120.200 -0.344 0.000 2.155 82 E HA 0.454 4.804 4.350 -0.001 0.000 0.264 82 E C -1.523 174.932 176.600 -0.242 0.000 0.886 82 E CA -0.769 55.479 56.400 -0.253 0.000 0.752 82 E CB 1.522 31.107 29.700 -0.193 0.000 1.133 82 E HN 0.582 nan 8.360 nan 0.000 0.414 83 L N 3.589 124.660 121.223 -0.254 0.000 2.275 83 L HA 0.293 4.632 4.340 -0.001 0.000 0.288 83 L C 0.453 177.239 176.870 -0.139 0.000 1.046 83 L CA -0.165 54.547 54.840 -0.213 0.000 0.805 83 L CB 0.830 42.706 42.059 -0.305 0.000 1.193 83 L HN 0.529 nan 8.230 nan 0.000 0.426 84 S N 1.260 116.901 115.700 -0.098 0.000 2.565 84 S HA 0.426 4.895 4.470 -0.001 0.000 0.290 84 S C 0.360 174.935 174.600 -0.043 0.000 1.150 84 S CA -0.044 58.113 58.200 -0.072 0.000 1.058 84 S CB 1.414 64.571 63.200 -0.072 0.000 1.032 84 S HN 0.725 nan 8.310 nan 0.000 0.510 85 S N 1.310 116.988 115.700 -0.037 0.000 3.292 85 S HA -0.173 4.297 4.470 -0.001 0.000 0.360 85 S C 0.198 174.795 174.600 -0.004 0.000 0.930 85 S CA 0.425 58.613 58.200 -0.020 0.000 1.317 85 S CB -2.504 60.686 63.200 -0.017 0.000 0.920 85 S HN 0.813 nan 8.310 nan 0.000 0.540 86 L N 0.884 122.104 121.223 -0.005 0.000 2.492 86 L HA 0.381 4.721 4.340 -0.001 0.000 0.280 86 L C 1.319 178.208 176.870 0.031 0.000 1.240 86 L CA 0.349 55.199 54.840 0.015 0.000 0.831 86 L CB 0.138 42.201 42.059 0.007 0.000 1.100 86 L HN 0.539 nan 8.230 nan 0.000 0.505 87 R N -0.827 119.704 120.500 0.052 0.000 2.799 87 R HA 0.247 4.587 4.340 -0.001 0.000 0.270 87 R C 0.904 177.247 176.300 0.072 0.000 1.010 87 R CA -0.173 55.960 56.100 0.055 0.000 0.916 87 R CB 1.756 32.088 30.300 0.053 0.000 1.228 87 R HN 0.721 nan 8.270 nan 0.000 0.469 88 S N 0.534 116.275 115.700 0.068 0.000 2.374 88 S HA -0.258 4.211 4.470 -0.001 0.000 0.227 88 S C 1.180 175.835 174.600 0.092 0.000 1.037 88 S CA 1.798 60.045 58.200 0.079 0.000 1.024 88 S CB -0.466 62.775 63.200 0.069 0.000 0.861 88 S HN 0.711 nan 8.310 nan 0.000 0.456 89 E N 1.754 122.008 120.200 0.089 0.000 2.284 89 E HA -0.204 4.145 4.350 -0.001 0.000 0.200 89 E C 1.031 177.714 176.600 0.137 0.000 1.008 89 E CA 1.315 57.776 56.400 0.102 0.000 0.829 89 E CB -0.472 29.286 29.700 0.096 0.000 0.744 89 E HN 0.631 nan 8.360 nan 0.000 0.491 90 D N 0.710 121.200 120.400 0.150 0.000 2.349 90 D HA -0.014 4.626 4.640 -0.001 0.000 0.215 90 D C 0.183 176.632 176.300 0.249 0.000 1.016 90 D CA 0.422 54.553 54.000 0.218 0.000 0.870 90 D CB 0.068 40.977 40.800 0.181 0.000 0.917 90 D HN 0.015 nan 8.370 nan 0.000 0.524 91 T N 1.620 116.275 114.554 0.168 0.000 2.867 91 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 91 T C 0.329 175.109 174.700 0.133 0.000 0.989 91 T CA 0.086 62.278 62.100 0.154 0.000 1.159 91 T CB 0.895 69.830 68.868 0.113 0.000 0.928 91 T HN 0.211 nan 8.240 nan 0.000 0.538 92 A N 2.770 125.675 122.820 0.141 0.000 2.402 92 A HA 0.579 4.899 4.320 -0.001 0.000 0.295 92 A C -1.218 176.350 177.584 -0.026 0.000 1.001 92 A CA -0.711 51.326 52.037 -0.001 0.000 0.592 92 A CB 0.605 19.521 19.000 -0.142 0.000 1.404 92 A HN 0.869 nan 8.150 nan 0.000 0.493 93 V N 1.087 120.918 119.914 -0.138 0.000 2.347 93 V HA 0.683 4.802 4.120 -0.001 0.000 0.280 93 V C -1.376 174.554 176.094 -0.273 0.000 1.021 93 V CA -0.461 61.754 62.300 -0.142 0.000 0.847 93 V CB 0.399 32.102 31.823 -0.201 0.000 0.990 93 V HN 0.739 nan 8.190 nan 0.000 0.444 94 Y N 6.581 126.842 120.300 -0.064 0.000 2.316 94 Y HA 0.557 5.107 4.550 -0.001 0.000 0.331 94 Y C -0.120 175.797 175.900 0.028 0.000 1.083 94 Y CA -0.137 58.003 58.100 0.067 0.000 1.206 94 Y CB 1.171 39.693 38.460 0.103 0.000 1.195 94 Y HN 0.612 nan 8.280 nan 0.000 0.497 95 F N 2.366 122.506 119.950 0.317 0.000 2.508 95 F HA 0.566 5.093 4.527 -0.001 0.000 0.325 95 F C -0.078 175.746 175.800 0.040 0.000 1.090 95 F CA -1.225 56.919 58.000 0.240 0.000 0.945 95 F CB 1.229 40.447 39.000 0.363 0.000 1.156 95 F HN 0.555 nan 8.300 nan 0.000 0.463 96 c N 0.768 119.357 118.600 -0.019 0.000 2.454 96 c HA 0.962 5.531 4.570 -0.001 0.000 0.336 96 c C -0.135 173.690 174.090 -0.442 0.000 1.189 96 c CA -0.636 55.286 56.329 -0.678 0.000 1.877 96 c CB 1.037 42.721 42.510 -1.378 0.000 2.348 96 c HN 0.944 nan 8.230 nan 0.000 0.508 97 T N 0.820 115.030 114.554 -0.574 0.000 2.821 97 T HA 0.561 4.911 4.350 -0.001 0.000 0.306 97 T C -1.574 172.910 174.700 -0.361 0.000 1.313 97 T CA -0.434 61.287 62.100 -0.632 0.000 1.012 97 T CB 1.627 69.700 68.868 -1.324 0.000 1.298 97 T HN 1.070 nan 8.240 nan 0.000 0.502 98 R N 2.504 122.832 120.500 -0.286 0.000 2.387 98 R HA 0.604 4.943 4.340 -0.001 0.000 0.314 98 R C -0.513 175.654 176.300 -0.222 0.000 0.958 98 R CA 0.429 56.446 56.100 -0.140 0.000 0.846 98 R CB 0.755 31.005 30.300 -0.084 0.000 1.147 98 R HN 1.181 nan 8.270 nan 0.000 0.447 99 S N 2.884 118.509 115.700 -0.126 0.000 3.883 99 S HA -0.158 4.312 4.470 -0.001 0.000 0.706 99 S C 0.491 174.849 174.600 -0.404 0.000 1.196 99 S CA -0.068 57.999 58.200 -0.221 0.000 1.261 99 S CB -0.523 62.421 63.200 -0.427 0.000 0.459 99 S HN 0.722 nan 8.310 nan 0.000 0.760 100 L N 1.265 122.290 121.223 -0.330 0.000 2.478 100 L HA 0.061 4.400 4.340 -0.001 0.000 0.223 100 L C 1.226 177.919 176.870 -0.296 0.000 1.140 100 L CA 1.291 55.899 54.840 -0.387 0.000 0.842 100 L CB -0.493 41.426 42.059 -0.233 0.000 0.953 100 L HN 0.674 nan 8.230 nan 0.000 0.452 101 N N 0.420 118.966 118.700 -0.257 0.000 2.817 101 N HA 0.151 4.890 4.740 -0.001 0.000 0.234 101 N C -0.077 175.306 175.510 -0.213 0.000 1.066 101 N CA -0.099 52.833 53.050 -0.197 0.000 0.926 101 N CB 0.490 38.868 38.487 -0.181 0.000 1.176 101 N HN 0.016 nan 8.380 nan 0.000 0.506 102 M N 2.812 122.307 119.600 -0.174 0.000 3.705 102 M HA 0.124 4.604 4.480 -0.001 0.000 0.191 102 M C 1.266 177.603 176.300 0.061 0.000 1.570 102 M CA -0.202 55.008 55.300 -0.151 0.000 1.714 102 M CB 0.165 32.685 32.600 -0.133 0.000 1.148 102 M HN 0.661 nan 8.290 nan 0.000 0.547 103 A N 0.677 123.429 122.820 -0.112 0.000 1.897 103 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 103 A C 0.336 177.784 177.584 -0.227 0.000 1.181 103 A CA 1.034 52.939 52.037 -0.221 0.000 0.620 103 A CB 0.031 18.768 19.000 -0.440 0.000 0.821 103 A HN 0.563 nan 8.150 nan 0.000 0.443 104 Y N -2.131 118.182 120.300 0.022 0.000 2.360 104 Y HA 0.449 4.998 4.550 -0.001 0.000 0.337 104 Y C -0.525 175.367 175.900 -0.014 0.000 1.039 104 Y CA -0.786 57.355 58.100 0.068 0.000 1.109 104 Y CB 1.057 39.495 38.460 -0.037 0.000 1.201 104 Y HN 0.329 nan 8.280 nan 0.000 0.458 105 W N 0.695 122.066 121.300 0.118 0.000 2.882 105 W HA 0.670 5.330 4.660 -0.001 0.000 0.345 105 W C 0.406 177.000 176.519 0.125 0.000 1.125 105 W CA -1.102 56.282 57.345 0.065 0.000 1.167 105 W CB 0.994 30.429 29.460 -0.041 0.000 1.431 105 W HN 0.646 nan 8.180 nan 0.000 0.543 106 G N 0.500 109.521 108.800 0.369 0.000 2.489 106 G HA2 0.255 4.214 3.960 -0.001 0.000 0.271 106 G HA3 0.255 4.214 3.960 -0.001 0.000 0.271 106 G C 0.421 175.566 174.900 0.409 0.000 1.427 106 G CA -0.143 45.131 45.100 0.289 0.000 1.057 106 G HN 0.506 nan 8.290 nan 0.000 0.532 107 Q N -1.009 118.961 119.800 0.284 0.000 2.317 107 Q HA 0.334 4.674 4.340 -0.001 0.000 0.220 107 Q C 0.773 176.850 176.000 0.129 0.000 0.873 107 Q CA 0.767 56.720 55.803 0.251 0.000 0.936 107 Q CB 0.550 29.367 28.738 0.133 0.000 1.105 107 Q HN 1.740 nan 8.270 nan 0.000 0.520 108 G N 0.938 109.717 108.800 -0.035 0.000 2.721 108 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 108 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 108 G C -0.834 173.944 174.900 -0.203 0.000 1.236 108 G CA -0.244 44.540 45.100 -0.527 0.000 0.786 108 G HN 0.170 nan 8.290 nan 0.000 0.616 109 T N 2.752 117.235 114.554 -0.118 0.000 2.809 109 T HA 0.488 4.837 4.350 -0.001 0.000 0.284 109 T C -0.036 174.679 174.700 0.025 0.000 0.992 109 T CA -0.634 61.464 62.100 -0.003 0.000 0.957 109 T CB 1.660 70.570 68.868 0.069 0.000 0.942 109 T HN 0.873 nan 8.240 nan 0.000 0.439 110 L N 5.687 126.916 121.223 0.010 0.000 2.363 110 L HA 0.388 4.728 4.340 -0.001 0.000 0.286 110 L C -0.500 176.412 176.870 0.070 0.000 1.106 110 L CA -0.340 54.522 54.840 0.037 0.000 0.859 110 L CB -0.272 41.794 42.059 0.012 0.000 1.223 110 L HN 0.433 nan 8.230 nan 0.000 0.446 111 V N 5.127 125.127 119.914 0.143 0.000 2.389 111 V HA 0.290 4.409 4.120 -0.001 0.000 0.264 111 V C 0.495 176.650 176.094 0.102 0.000 1.049 111 V CA -0.344 62.017 62.300 0.102 0.000 0.932 111 V CB 1.011 32.877 31.823 0.071 0.000 1.011 111 V HN 0.812 nan 8.190 nan 0.000 0.475 112 T N 4.833 119.423 114.554 0.059 0.000 2.756 112 T HA 0.389 4.739 4.350 -0.001 0.000 0.290 112 T C -0.112 174.641 174.700 0.088 0.000 0.985 112 T CA -0.383 61.752 62.100 0.058 0.000 0.955 112 T CB 1.353 70.202 68.868 -0.032 0.000 0.930 112 T HN 0.281 nan 8.240 nan 0.000 0.451 113 V N 3.859 123.833 119.914 0.100 0.000 2.339 113 V HA 0.563 4.683 4.120 -0.001 0.000 0.261 113 V C 0.277 176.443 176.094 0.119 0.000 1.058 113 V CA -0.020 62.337 62.300 0.095 0.000 0.897 113 V CB 0.625 32.496 31.823 0.080 0.000 1.052 113 V HN 0.954 nan 8.190 nan 0.000 0.480 114 S N 2.915 118.699 115.700 0.139 0.000 2.550 114 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 114 S C 0.925 175.567 174.600 0.070 0.000 1.145 114 S CA -0.225 58.059 58.200 0.140 0.000 0.852 114 S CB 2.346 65.727 63.200 0.301 0.000 1.119 114 S HN 0.562 nan 8.310 nan 0.000 0.465 115 S N 1.930 117.637 115.700 0.012 0.000 2.387 115 S HA 0.178 4.648 4.470 -0.001 0.000 0.226 115 S C 1.169 175.723 174.600 -0.076 0.000 1.026 115 S CA 0.737 58.922 58.200 -0.025 0.000 0.972 115 S CB -0.576 62.603 63.200 -0.035 0.000 0.814 115 S HN 1.056 nan 8.310 nan 0.000 0.477 116 A N 2.342 125.062 122.820 -0.167 0.000 2.583 116 A HA 0.318 4.638 4.320 -0.001 0.000 0.231 116 A C 0.651 178.066 177.584 -0.282 0.000 1.065 116 A CA -0.069 51.753 52.037 -0.357 0.000 0.760 116 A CB -0.003 18.513 19.000 -0.808 0.000 1.001 116 A HN 0.447 nan 8.150 nan 0.000 0.509 117 S N 0.338 115.877 115.700 -0.268 0.000 2.651 117 S HA 0.579 5.049 4.470 -0.001 0.000 0.291 117 S C 0.363 174.941 174.600 -0.037 0.000 1.141 117 S CA 0.007 58.148 58.200 -0.098 0.000 1.027 117 S CB 1.228 64.391 63.200 -0.062 0.000 1.043 117 S HN 1.418 nan 8.310 nan 0.000 0.530 118 T N -0.231 114.408 114.554 0.142 0.000 2.903 118 T HA 0.255 4.605 4.350 -0.001 0.000 0.314 118 T C -0.420 174.400 174.700 0.200 0.000 1.078 118 T CA -0.156 62.120 62.100 0.294 0.000 1.114 118 T CB 0.050 69.066 68.868 0.247 0.000 0.987 118 T HN 0.801 nan 8.240 nan 0.000 0.548 119 K N 1.768 122.340 120.400 0.288 0.000 2.535 119 K HA 0.531 4.850 4.320 -0.001 0.000 0.251 119 K C 0.034 176.762 176.600 0.214 0.000 0.942 119 K CA -0.793 55.603 56.287 0.181 0.000 0.798 119 K CB 1.529 34.081 32.500 0.087 0.000 1.267 119 K HN 0.925 nan 8.250 nan 0.000 0.434 120 G N 3.719 112.623 108.800 0.172 0.000 2.503 120 G HA2 0.328 4.288 3.960 -0.001 0.000 0.257 120 G HA3 0.328 4.288 3.960 -0.001 0.000 0.257 120 G C -2.386 172.536 174.900 0.035 0.000 1.214 120 G CA -0.975 44.214 45.100 0.148 0.000 0.839 120 G HN 0.436 nan 8.290 nan 0.000 0.559 121 P HA 0.242 nan 4.420 nan 0.000 0.276 121 P C -0.604 176.628 177.300 -0.113 0.000 1.252 121 P CA -0.410 62.655 63.100 -0.059 0.000 0.802 121 P CB 1.368 32.901 31.700 -0.278 0.000 1.035 122 S N 0.140 115.734 115.700 -0.177 0.000 2.530 122 S HA 0.341 4.811 4.470 -0.001 0.000 0.322 122 S C -0.166 174.067 174.600 -0.612 0.000 1.085 122 S CA -0.666 57.302 58.200 -0.386 0.000 1.096 122 S CB 0.819 63.765 63.200 -0.423 0.000 0.988 122 S HN 0.195 nan 8.310 nan 0.000 0.466 123 V N 4.860 124.457 119.914 -0.527 0.000 2.334 123 V HA 0.436 4.556 4.120 -0.001 0.000 0.267 123 V C -0.734 175.113 176.094 -0.411 0.000 1.040 123 V CA -0.441 61.607 62.300 -0.420 0.000 0.866 123 V CB -0.593 31.092 31.823 -0.229 0.000 1.019 123 V HN 0.676 nan 8.190 nan 0.000 0.468 124 F N 6.586 126.548 119.950 0.021 0.000 2.440 124 F HA 0.671 5.197 4.527 -0.001 0.000 0.328 124 F C -1.953 173.876 175.800 0.050 0.000 1.070 124 F CA -2.844 55.175 58.000 0.033 0.000 1.011 124 F CB 1.288 40.309 39.000 0.035 0.000 1.226 124 F HN 0.270 nan 8.300 nan 0.000 0.491 125 P HA 0.386 nan 4.420 nan 0.000 0.296 125 P C -1.257 176.149 177.300 0.176 0.000 1.301 125 P CA -0.380 62.841 63.100 0.202 0.000 0.862 125 P CB 1.839 33.640 31.700 0.168 0.000 1.046 126 L N 2.363 123.692 121.223 0.177 0.000 2.313 126 L HA 0.524 4.863 4.340 -0.001 0.000 0.273 126 L C 0.679 177.614 176.870 0.108 0.000 1.028 126 L CA -0.725 54.193 54.840 0.129 0.000 0.871 126 L CB 0.955 43.098 42.059 0.139 0.000 1.242 126 L HN 0.382 nan 8.230 nan 0.000 0.434 127 A N 5.558 128.427 122.820 0.083 0.000 2.327 127 A HA 0.696 5.016 4.320 -0.001 0.000 0.283 127 A C -2.105 175.501 177.584 0.038 0.000 1.127 127 A CA -1.285 50.792 52.037 0.067 0.000 0.810 127 A CB -0.027 19.011 19.000 0.064 0.000 1.066 127 A HN 0.405 nan 8.150 nan 0.000 0.492 128 P HA -0.041 nan 4.420 nan 0.000 0.269 128 P C 0.959 178.263 177.300 0.007 0.000 1.211 128 P CA 0.235 63.337 63.100 0.004 0.000 0.781 128 P CB 0.736 32.437 31.700 0.001 0.000 0.877 129 S N 0.957 116.656 115.700 -0.002 0.000 2.335 129 S HA -0.028 4.442 4.470 -0.001 0.000 0.216 129 S C 0.535 175.135 174.600 0.000 0.000 1.032 129 S CA 1.440 59.639 58.200 -0.002 0.000 1.000 129 S CB -0.418 62.777 63.200 -0.008 0.000 0.928 129 S HN 0.830 nan 8.310 nan 0.000 0.434 130 S N -0.745 114.954 115.700 -0.002 0.000 2.712 130 S HA 0.322 4.791 4.470 -0.001 0.000 0.279 130 S C -1.576 173.022 174.600 -0.003 0.000 1.025 130 S CA -1.081 57.119 58.200 -0.000 0.000 0.861 130 S CB 0.780 63.977 63.200 -0.004 0.000 1.091 130 S HN 0.265 nan 8.310 nan 0.000 0.457 131 K N 1.010 121.410 120.400 0.001 0.000 2.436 131 K HA 0.321 4.641 4.320 -0.001 0.000 0.275 131 K C 1.290 177.883 176.600 -0.010 0.000 0.999 131 K CA 1.451 57.737 56.287 -0.001 0.000 0.980 131 K CB 0.701 33.204 32.500 0.004 0.000 0.919 131 K HN 1.180 nan 8.250 nan 0.000 0.484 132 S N 1.816 117.508 115.700 -0.013 0.000 2.443 132 S HA -0.261 4.209 4.470 -0.001 0.000 0.241 132 S C 1.291 175.875 174.600 -0.027 0.000 1.257 132 S CA 2.297 60.485 58.200 -0.021 0.000 1.628 132 S CB -1.237 61.949 63.200 -0.023 0.000 2.116 132 S HN 0.843 nan 8.310 nan 0.000 0.638 133 T N 0.945 115.485 114.554 -0.023 0.000 2.737 133 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 133 T C 1.679 176.363 174.700 -0.027 0.000 1.040 133 T CA 1.965 64.050 62.100 -0.025 0.000 1.142 133 T CB -0.414 68.443 68.868 -0.019 0.000 0.861 133 T HN 0.637 nan 8.240 nan 0.000 0.456 134 S N -0.251 115.433 115.700 -0.025 0.000 2.496 134 S HA 0.286 4.756 4.470 -0.001 0.000 0.224 134 S C 2.186 176.767 174.600 -0.032 0.000 0.996 134 S CA 0.564 58.747 58.200 -0.028 0.000 0.927 134 S CB -0.320 62.863 63.200 -0.029 0.000 0.774 134 S HN 0.724 nan 8.310 nan 0.000 0.524 135 G N 1.295 110.076 108.800 -0.032 0.000 3.327 135 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.227 135 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.227 135 G C 0.811 175.692 174.900 -0.031 0.000 1.287 135 G CA 0.852 45.931 45.100 -0.035 0.000 0.953 135 G HN 0.747 nan 8.290 nan 0.000 0.549 136 G N -0.588 108.192 108.800 -0.033 0.000 2.601 136 G HA2 0.525 4.485 3.960 -0.001 0.000 0.214 136 G HA3 0.525 4.485 3.960 -0.001 0.000 0.214 136 G C 0.664 175.545 174.900 -0.032 0.000 2.067 136 G CA 1.561 46.642 45.100 -0.032 0.000 0.774 136 G HN 1.649 nan 8.290 nan 0.000 0.729 137 T N -1.794 112.736 114.554 -0.039 0.000 2.918 137 T HA 0.750 5.100 4.350 -0.001 0.000 0.286 137 T C -0.376 174.291 174.700 -0.055 0.000 1.026 137 T CA 0.077 62.147 62.100 -0.050 0.000 1.031 137 T CB 1.960 70.792 68.868 -0.061 0.000 1.046 137 T HN 0.890 nan 8.240 nan 0.000 0.479 138 A N 1.164 123.941 122.820 -0.072 0.000 2.386 138 A HA 0.954 5.274 4.320 -0.001 0.000 0.308 138 A C -0.236 177.281 177.584 -0.110 0.000 1.128 138 A CA -0.909 51.085 52.037 -0.073 0.000 0.789 138 A CB 1.220 20.186 19.000 -0.056 0.000 1.325 138 A HN 1.537 nan 8.150 nan 0.000 0.437 139 A N 1.064 123.832 122.820 -0.088 0.000 2.318 139 A HA 0.713 5.032 4.320 -0.001 0.000 0.324 139 A C -0.453 177.071 177.584 -0.099 0.000 1.170 139 A CA -0.437 51.538 52.037 -0.104 0.000 0.810 139 A CB 0.489 19.460 19.000 -0.049 0.000 1.198 139 A HN 1.679 nan 8.150 nan 0.000 0.484 140 L N -0.203 120.922 121.223 -0.163 0.000 2.322 140 L HA 1.095 5.435 4.340 -0.001 0.000 0.252 140 L C -0.033 176.778 176.870 -0.099 0.000 1.055 140 L CA -0.199 54.581 54.840 -0.100 0.000 0.849 140 L CB 0.736 42.732 42.059 -0.105 0.000 1.446 140 L HN 1.305 nan 8.230 nan 0.000 0.416 141 G N -1.064 107.801 108.800 0.108 0.000 2.428 141 G HA2 0.505 4.465 3.960 -0.001 0.000 0.304 141 G HA3 0.505 4.465 3.960 -0.001 0.000 0.304 141 G C -2.065 173.142 174.900 0.513 0.000 1.303 141 G CA -0.309 45.003 45.100 0.353 0.000 0.825 141 G HN 0.845 nan 8.290 nan 0.000 0.484 142 c N -0.609 118.299 118.600 0.512 0.000 2.634 142 c HA 0.763 5.332 4.570 -0.001 0.000 0.313 142 c C -0.517 173.694 174.090 0.201 0.000 1.198 142 c CA -0.529 55.953 56.329 0.255 0.000 1.605 142 c CB 1.004 43.538 42.510 0.041 0.000 2.196 142 c HN 0.817 nan 8.230 nan 0.000 0.486 143 L N 3.886 125.210 121.223 0.168 0.000 2.295 143 L HA 0.583 4.922 4.340 -0.001 0.000 0.281 143 L C -0.554 176.375 176.870 0.098 0.000 1.018 143 L CA 0.147 55.085 54.840 0.163 0.000 0.841 143 L CB 0.918 43.108 42.059 0.219 0.000 1.218 143 L HN 0.497 nan 8.230 nan 0.000 0.424 144 V N 5.605 125.552 119.914 0.054 0.000 2.352 144 V HA 0.253 4.373 4.120 -0.001 0.000 0.253 144 V C 0.420 176.580 176.094 0.109 0.000 1.083 144 V CA -0.248 62.037 62.300 -0.025 0.000 0.993 144 V CB 0.034 31.789 31.823 -0.115 0.000 1.111 144 V HN 0.760 nan 8.190 nan 0.000 0.490 145 K N 3.547 123.998 120.400 0.084 0.000 2.156 145 K HA 0.376 4.696 4.320 -0.001 0.000 0.254 145 K C -0.558 176.157 176.600 0.191 0.000 0.950 145 K CA -0.600 55.802 56.287 0.192 0.000 0.849 145 K CB 0.947 33.597 32.500 0.251 0.000 1.100 145 K HN 0.620 nan 8.250 nan 0.000 0.434 146 D N 2.594 123.104 120.400 0.183 0.000 3.508 146 D HA -0.231 4.408 4.640 -0.001 0.000 0.232 146 D C -1.269 175.105 176.300 0.124 0.000 1.131 146 D CA 1.404 55.459 54.000 0.092 0.000 1.040 146 D CB -1.057 39.790 40.800 0.079 0.000 0.879 146 D HN 0.543 nan 8.370 nan 0.000 0.407 147 Y N -0.818 119.475 120.300 -0.012 0.000 2.655 147 Y HA 0.816 5.366 4.550 -0.001 0.000 0.336 147 Y C -1.425 174.493 175.900 0.031 0.000 1.154 147 Y CA -1.688 56.353 58.100 -0.098 0.000 1.055 147 Y CB 1.594 39.864 38.460 -0.317 0.000 1.295 147 Y HN 0.047 nan 8.280 nan 0.000 0.465 148 F N 2.507 122.399 119.950 -0.097 0.000 2.704 148 F HA 0.656 5.182 4.527 -0.001 0.000 0.312 148 F C -3.182 172.771 175.800 0.254 0.000 1.108 148 F CA -1.761 56.206 58.000 -0.056 0.000 1.005 148 F CB 2.271 41.165 39.000 -0.177 0.000 1.277 148 F HN 0.475 nan 8.300 nan 0.000 0.445 149 P HA 0.316 nan 4.420 nan 0.000 0.325 149 P C -1.020 176.336 177.300 0.092 0.000 1.298 149 P CA -0.275 62.377 63.100 -0.746 0.000 0.771 149 P CB 1.381 32.535 31.700 -0.910 0.000 1.389 150 E N 0.264 120.548 120.200 0.140 0.000 2.392 150 E HA 0.225 4.574 4.350 -0.001 0.000 0.259 150 E C -1.810 174.902 176.600 0.187 0.000 1.108 150 E CA -1.176 55.385 56.400 0.269 0.000 0.916 150 E CB 0.125 29.880 29.700 0.091 0.000 0.989 150 E HN 0.383 nan 8.360 nan 0.000 0.432 151 P HA 0.267 nan 4.420 nan 0.000 0.295 151 P C -1.220 176.231 177.300 0.253 0.000 1.303 151 P CA -0.530 62.698 63.100 0.213 0.000 0.907 151 P CB 1.495 33.251 31.700 0.094 0.000 1.322 152 V N -3.174 116.810 119.914 0.117 0.000 3.234 152 V HA 0.914 5.034 4.120 -0.001 0.000 0.317 152 V C -0.280 175.798 176.094 -0.026 0.000 1.147 152 V CA -0.805 61.469 62.300 -0.043 0.000 1.037 152 V CB 1.000 32.575 31.823 -0.413 0.000 1.148 152 V HN 0.769 nan 8.190 nan 0.000 0.455 153 T N -1.532 112.986 114.554 -0.059 0.000 3.566 153 T HA 0.570 4.920 4.350 -0.001 0.000 0.330 153 T C -0.891 173.767 174.700 -0.069 0.000 0.877 153 T CA -0.440 61.637 62.100 -0.038 0.000 1.030 153 T CB 0.485 69.341 68.868 -0.021 0.000 1.033 153 T HN 0.644 nan 8.240 nan 0.000 0.463 154 V N 2.923 122.799 119.914 -0.062 0.000 2.644 154 V HA 0.902 5.022 4.120 -0.001 0.000 0.295 154 V C 0.506 176.545 176.094 -0.090 0.000 1.053 154 V CA -0.418 61.812 62.300 -0.115 0.000 0.987 154 V CB 1.472 33.251 31.823 -0.073 0.000 1.006 154 V HN 1.202 nan 8.190 nan 0.000 0.472 155 S N 2.583 118.165 115.700 -0.196 0.000 2.570 155 S HA 0.725 5.194 4.470 -0.001 0.000 0.270 155 S C -1.864 172.593 174.600 -0.238 0.000 1.149 155 S CA -0.866 57.287 58.200 -0.078 0.000 0.837 155 S CB 1.438 64.621 63.200 -0.028 0.000 1.124 155 S HN 0.501 nan 8.310 nan 0.000 0.465 156 W N 1.090 122.406 121.300 0.027 0.000 2.627 156 W HA 0.576 5.236 4.660 -0.001 0.000 0.339 156 W C 0.469 177.020 176.519 0.053 0.000 1.058 156 W CA -0.336 57.039 57.345 0.049 0.000 1.223 156 W CB 0.684 30.180 29.460 0.060 0.000 1.389 156 W HN 0.959 nan 8.180 nan 0.000 0.541 157 N N 2.193 121.061 118.700 0.280 0.000 2.702 157 N HA -0.251 4.489 4.740 -0.001 0.000 0.255 157 N C -0.373 175.195 175.510 0.096 0.000 0.983 157 N CA 0.874 54.027 53.050 0.171 0.000 0.768 157 N CB -0.771 37.838 38.487 0.204 0.000 0.918 157 N HN 0.529 nan 8.380 nan 0.000 0.540 158 S N -1.451 114.281 115.700 0.053 0.000 3.310 158 S HA -0.157 4.312 4.470 -0.001 0.000 0.381 158 S C 1.450 176.075 174.600 0.042 0.000 0.908 158 S CA 1.104 59.319 58.200 0.024 0.000 1.333 158 S CB -1.554 61.652 63.200 0.010 0.000 0.931 158 S HN 1.061 nan 8.310 nan 0.000 0.570 159 G N 0.483 109.319 108.800 0.060 0.000 2.302 159 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.263 159 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.263 159 G C 1.062 176.004 174.900 0.070 0.000 0.995 159 G CA 1.136 46.273 45.100 0.061 0.000 0.622 159 G HN 1.748 nan 8.290 nan 0.000 0.538 160 A N -0.224 122.644 122.820 0.079 0.000 1.832 160 A HA 0.453 4.772 4.320 -0.001 0.000 0.214 160 A C 1.443 179.083 177.584 0.094 0.000 1.200 160 A CA 1.672 53.753 52.037 0.073 0.000 0.610 160 A CB -0.265 18.775 19.000 0.067 0.000 0.842 160 A HN 1.392 nan 8.150 nan 0.000 0.444 161 L N 0.779 122.091 121.223 0.150 0.000 2.456 161 L HA 0.348 4.688 4.340 -0.001 0.000 0.277 161 L C 0.926 177.874 176.870 0.131 0.000 1.124 161 L CA 1.486 56.420 54.840 0.156 0.000 0.880 161 L CB 0.320 42.534 42.059 0.259 0.000 1.192 161 L HN 0.349 nan 8.230 nan 0.000 0.463 162 T N 1.323 115.908 114.554 0.053 0.000 3.176 162 T HA 0.100 4.450 4.350 -0.001 0.000 0.259 162 T C 0.619 175.293 174.700 -0.044 0.000 0.978 162 T CA 0.577 62.694 62.100 0.028 0.000 1.050 162 T CB -0.007 68.876 68.868 0.026 0.000 1.136 162 T HN 0.573 nan 8.240 nan 0.000 0.465 163 S N 0.576 116.243 115.700 -0.054 0.000 2.544 163 S HA 0.404 4.873 4.470 -0.001 0.000 0.290 163 S C 1.380 175.884 174.600 -0.160 0.000 1.276 163 S CA 1.126 59.270 58.200 -0.093 0.000 1.075 163 S CB -0.470 62.692 63.200 -0.065 0.000 0.849 163 S HN 1.246 nan 8.310 nan 0.000 0.494 164 G N 3.090 111.760 108.800 -0.217 0.000 2.153 164 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.252 164 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.252 164 G C 0.107 174.756 174.900 -0.418 0.000 0.994 164 G CA 0.181 45.095 45.100 -0.310 0.000 0.698 164 G HN 0.946 nan 8.290 nan 0.000 0.521 165 V N 0.047 119.740 119.914 -0.368 0.000 2.607 165 V HA 0.591 4.710 4.120 -0.001 0.000 0.289 165 V C 0.315 176.208 176.094 -0.335 0.000 1.053 165 V CA -0.305 61.811 62.300 -0.306 0.000 0.996 165 V CB 1.483 33.241 31.823 -0.109 0.000 0.995 165 V HN 0.423 nan 8.190 nan 0.000 0.476 166 H N 1.099 120.100 119.070 -0.114 0.000 3.172 166 H HA 0.355 4.911 4.556 -0.001 0.000 0.322 166 H C -0.622 174.636 175.328 -0.118 0.000 1.003 166 H CA -0.473 55.441 56.048 -0.222 0.000 1.466 166 H CB 1.337 30.837 29.762 -0.436 0.000 1.673 166 H HN 0.616 nan 8.280 nan 0.000 0.512 167 T N 4.790 119.393 114.554 0.083 0.000 2.781 167 T HA 0.212 4.561 4.350 -0.001 0.000 0.305 167 T C 0.206 174.988 174.700 0.137 0.000 1.001 167 T CA -0.490 61.720 62.100 0.184 0.000 0.950 167 T CB -0.159 68.806 68.868 0.161 0.000 0.955 167 T HN 0.243 nan 8.240 nan 0.000 0.471 168 F N 3.138 123.146 119.950 0.097 0.000 2.435 168 F HA 0.335 4.862 4.527 -0.001 0.000 0.316 168 F C -1.546 174.281 175.800 0.045 0.000 1.220 168 F CA -2.134 55.898 58.000 0.054 0.000 1.241 168 F CB -0.171 38.851 39.000 0.036 0.000 1.234 168 F HN 0.309 nan 8.300 nan 0.000 0.569 169 P HA 0.222 nan 4.420 nan 0.000 0.274 169 P C -1.067 176.288 177.300 0.091 0.000 1.231 169 P CA -0.398 62.773 63.100 0.119 0.000 0.790 169 P CB 0.638 32.385 31.700 0.077 0.000 0.951 170 A N 1.706 124.539 122.820 0.022 0.000 2.346 170 A HA 0.453 4.772 4.320 -0.001 0.000 0.252 170 A C -0.423 177.113 177.584 -0.081 0.000 1.089 170 A CA -0.059 51.970 52.037 -0.015 0.000 0.797 170 A CB 0.063 19.001 19.000 -0.104 0.000 1.047 170 A HN 0.365 nan 8.150 nan 0.000 0.494 171 V N 1.585 121.485 119.914 -0.023 0.000 2.638 171 V HA 0.344 4.464 4.120 -0.001 0.000 0.306 171 V C -0.276 175.919 176.094 0.169 0.000 1.052 171 V CA -0.439 61.877 62.300 0.026 0.000 0.885 171 V CB 1.463 33.313 31.823 0.044 0.000 0.999 171 V HN 0.839 nan 8.190 nan 0.000 0.424 172 L N 4.709 126.075 121.223 0.238 0.000 2.313 172 L HA 0.421 4.761 4.340 -0.001 0.000 0.282 172 L C 0.358 177.327 176.870 0.165 0.000 1.092 172 L CA 0.179 55.257 54.840 0.397 0.000 0.831 172 L CB 0.804 43.117 42.059 0.425 0.000 1.159 172 L HN 0.727 nan 8.230 nan 0.000 0.442 173 Q N 2.102 121.965 119.800 0.105 0.000 2.317 173 Q HA 0.161 4.500 4.340 -0.001 0.000 0.229 173 Q C 1.344 177.360 176.000 0.027 0.000 0.984 173 Q CA 0.184 56.018 55.803 0.051 0.000 0.911 173 Q CB 1.285 30.044 28.738 0.034 0.000 1.217 173 Q HN 0.841 nan 8.270 nan 0.000 0.501 174 S N -0.279 115.432 115.700 0.019 0.000 2.419 174 S HA -0.244 4.226 4.470 -0.001 0.000 0.235 174 S C 1.928 176.524 174.600 -0.008 0.000 1.019 174 S CA 1.396 59.601 58.200 0.009 0.000 0.982 174 S CB -0.513 62.692 63.200 0.008 0.000 0.789 174 S HN 0.718 nan 8.310 nan 0.000 0.490 175 S N 1.747 117.438 115.700 -0.014 0.000 2.370 175 S HA 0.191 4.661 4.470 -0.001 0.000 0.226 175 S C 1.862 176.425 174.600 -0.062 0.000 1.033 175 S CA 1.465 59.645 58.200 -0.034 0.000 1.011 175 S CB -1.112 62.070 63.200 -0.031 0.000 0.852 175 S HN 1.607 nan 8.310 nan 0.000 0.457 176 G N 0.062 108.822 108.800 -0.066 0.000 2.227 176 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.168 176 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.168 176 G C -0.110 174.703 174.900 -0.146 0.000 1.006 176 G CA -0.026 45.015 45.100 -0.098 0.000 0.684 176 G HN 0.509 nan 8.290 nan 0.000 0.489 177 L N 0.191 121.327 121.223 -0.145 0.000 2.365 177 L HA 0.744 5.083 4.340 -0.001 0.000 0.267 177 L C 0.331 177.034 176.870 -0.279 0.000 1.033 177 L CA -1.554 53.164 54.840 -0.203 0.000 0.802 177 L CB 0.824 42.810 42.059 -0.122 0.000 1.267 177 L HN -0.005 nan 8.230 nan 0.000 0.457 178 Y N -0.131 119.947 120.300 -0.370 0.000 2.403 178 Y HA 0.550 5.100 4.550 -0.001 0.000 0.323 178 Y C 0.414 176.049 175.900 -0.441 0.000 1.226 178 Y CA -0.969 56.813 58.100 -0.530 0.000 1.235 178 Y CB 1.879 39.793 38.460 -0.909 0.000 1.248 178 Y HN 0.445 nan 8.280 nan 0.000 0.489 179 S N 1.916 117.690 115.700 0.124 0.000 2.556 179 S HA 0.869 5.338 4.470 -0.001 0.000 0.271 179 S C -1.970 172.790 174.600 0.267 0.000 1.135 179 S CA -0.559 57.797 58.200 0.259 0.000 0.858 179 S CB 0.901 64.195 63.200 0.157 0.000 1.114 179 S HN 0.695 nan 8.310 nan 0.000 0.468 180 L N 0.202 121.577 121.223 0.253 0.000 2.794 180 L HA 0.853 5.193 4.340 -0.001 0.000 0.261 180 L C -1.113 175.844 176.870 0.146 0.000 0.989 180 L CA -0.434 54.512 54.840 0.176 0.000 0.900 180 L CB 1.304 43.485 42.059 0.203 0.000 1.473 180 L HN 0.455 nan 8.230 nan 0.000 0.414 181 S N 0.364 116.147 115.700 0.138 0.000 2.568 181 S HA 0.838 5.308 4.470 -0.001 0.000 0.302 181 S C -0.772 174.041 174.600 0.355 0.000 1.082 181 S CA -0.641 57.666 58.200 0.177 0.000 1.009 181 S CB 1.714 64.941 63.200 0.045 0.000 1.069 181 S HN 0.771 nan 8.310 nan 0.000 0.500 182 S N 1.885 117.810 115.700 0.375 0.000 2.774 182 S HA 0.572 5.042 4.470 -0.001 0.000 0.297 182 S C -0.401 174.525 174.600 0.542 0.000 1.143 182 S CA -0.639 57.858 58.200 0.494 0.000 1.090 182 S CB 0.046 63.546 63.200 0.500 0.000 1.019 182 S HN 0.603 nan 8.310 nan 0.000 0.482 183 V N 2.833 122.981 119.914 0.391 0.000 3.096 183 V HA 1.001 5.120 4.120 -0.001 0.000 0.319 183 V C -0.001 175.987 176.094 -0.176 0.000 1.082 183 V CA -0.617 61.769 62.300 0.143 0.000 1.022 183 V CB 1.543 33.491 31.823 0.209 0.000 1.103 183 V HN 0.598 nan 8.190 nan 0.000 0.455 184 V N -0.008 119.670 119.914 -0.393 0.000 3.178 184 V HA 0.683 4.803 4.120 -0.001 0.000 0.302 184 V C -0.626 175.231 176.094 -0.394 0.000 1.262 184 V CA 0.088 62.074 62.300 -0.524 0.000 1.030 184 V CB 2.544 33.790 31.823 -0.962 0.000 1.074 184 V HN 1.214 nan 8.190 nan 0.000 0.438 185 T N 3.869 118.227 114.554 -0.326 0.000 2.792 185 T HA 0.748 5.098 4.350 -0.001 0.000 0.280 185 T C -0.841 173.700 174.700 -0.265 0.000 0.990 185 T CA 0.010 61.964 62.100 -0.244 0.000 0.960 185 T CB 1.125 69.905 68.868 -0.146 0.000 0.939 185 T HN 1.397 nan 8.240 nan 0.000 0.439 186 V N 2.630 122.386 119.914 -0.264 0.000 3.078 186 V HA 0.863 4.983 4.120 -0.001 0.000 0.311 186 V C -2.923 173.101 176.094 -0.116 0.000 1.138 186 V CA -3.000 59.169 62.300 -0.219 0.000 1.007 186 V CB 2.210 33.801 31.823 -0.386 0.000 1.045 186 V HN 0.586 nan 8.190 nan 0.000 0.432 187 P HA 0.206 nan 4.420 nan 0.000 0.271 187 P C 0.603 177.902 177.300 -0.002 0.000 1.216 187 P CA 0.247 63.335 63.100 -0.020 0.000 0.771 187 P CB 1.573 33.273 31.700 0.000 0.000 0.864 188 S N 1.683 117.376 115.700 -0.011 0.000 2.440 188 S HA -0.133 4.337 4.470 -0.001 0.000 0.238 188 S C 1.987 176.598 174.600 0.019 0.000 1.010 188 S CA 1.432 59.633 58.200 0.001 0.000 0.972 188 S CB -0.485 62.709 63.200 -0.010 0.000 0.774 188 S HN 0.657 nan 8.310 nan 0.000 0.501 189 S N 1.979 117.689 115.700 0.017 0.000 2.363 189 S HA -0.175 4.295 4.470 -0.001 0.000 0.218 189 S C 2.292 176.917 174.600 0.041 0.000 1.035 189 S CA 2.206 60.418 58.200 0.021 0.000 1.043 189 S CB -0.762 62.447 63.200 0.015 0.000 0.986 189 S HN 0.725 nan 8.310 nan 0.000 0.423 190 S N 1.454 117.193 115.700 0.065 0.000 2.370 190 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 190 S C 0.946 175.626 174.600 0.134 0.000 1.033 190 S CA 0.733 58.990 58.200 0.096 0.000 1.011 190 S CB -1.211 62.087 63.200 0.164 0.000 0.852 190 S HN 0.508 nan 8.310 nan 0.000 0.457 191 L N 2.834 124.156 121.223 0.164 0.000 2.771 191 L HA 0.340 4.679 4.340 -0.001 0.000 0.278 191 L C 1.270 178.200 176.870 0.099 0.000 1.175 191 L CA 1.400 56.338 54.840 0.164 0.000 0.973 191 L CB -0.486 41.622 42.059 0.081 0.000 1.286 191 L HN 0.616 nan 8.230 nan 0.000 0.481 192 G N 2.091 110.949 108.800 0.097 0.000 2.493 192 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.206 192 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.206 192 G C 0.860 175.774 174.900 0.023 0.000 1.109 192 G CA 0.622 45.753 45.100 0.051 0.000 0.689 192 G HN 0.821 nan 8.290 nan 0.000 0.516 193 T N 0.003 114.565 114.554 0.014 0.000 2.939 193 T HA 0.250 4.599 4.350 -0.001 0.000 0.254 193 T C 1.141 175.807 174.700 -0.056 0.000 1.041 193 T CA 2.000 64.092 62.100 -0.013 0.000 1.142 193 T CB -0.040 68.823 68.868 -0.009 0.000 0.874 193 T HN 0.578 nan 8.240 nan 0.000 0.452 194 Q N 1.606 121.350 119.800 -0.094 0.000 2.259 194 Q HA 0.388 4.727 4.340 -0.001 0.000 0.246 194 Q C -0.980 174.780 176.000 -0.400 0.000 0.920 194 Q CA 0.109 55.752 55.803 -0.267 0.000 0.895 194 Q CB 1.255 29.770 28.738 -0.372 0.000 1.220 194 Q HN 0.185 nan 8.270 nan 0.000 0.439 195 T N 4.368 118.675 114.554 -0.412 0.000 2.767 195 T HA 0.412 4.761 4.350 -0.001 0.000 0.284 195 T C -1.308 173.159 174.700 -0.387 0.000 0.973 195 T CA -0.067 61.864 62.100 -0.281 0.000 0.996 195 T CB 0.129 68.930 68.868 -0.112 0.000 0.927 195 T HN 0.388 nan 8.240 nan 0.000 0.456 196 Y N 3.649 124.020 120.300 0.118 0.000 2.345 196 Y HA 0.572 5.122 4.550 -0.001 0.000 0.331 196 Y C 0.040 176.108 175.900 0.279 0.000 0.959 196 Y CA -1.610 56.617 58.100 0.212 0.000 1.204 196 Y CB 0.642 39.211 38.460 0.183 0.000 1.135 196 Y HN 0.568 nan 8.280 nan 0.000 0.477 197 I N 2.061 122.849 120.570 0.362 0.000 2.498 197 I HA 0.756 4.926 4.170 -0.001 0.000 0.290 197 I C -0.391 175.685 176.117 -0.069 0.000 1.032 197 I CA -1.171 60.223 61.300 0.158 0.000 1.073 197 I CB 1.188 39.218 38.000 0.051 0.000 1.251 197 I HN 0.584 nan 8.210 nan 0.000 0.426 198 c N 3.825 122.124 118.600 -0.503 0.000 2.466 198 c HA 0.715 5.284 4.570 -0.001 0.000 0.379 198 c C -0.258 173.529 174.090 -0.505 0.000 1.251 198 c CA -0.391 55.310 56.329 -1.047 0.000 2.263 198 c CB -0.345 41.212 42.510 -1.588 0.000 2.511 198 c HN 0.900 nan 8.230 nan 0.000 0.573 199 N N 1.699 120.139 118.700 -0.433 0.000 2.479 199 N HA 0.564 5.304 4.740 -0.001 0.000 0.261 199 N C -1.106 174.263 175.510 -0.234 0.000 0.979 199 N CA -0.472 52.433 53.050 -0.242 0.000 0.930 199 N CB 1.770 40.166 38.487 -0.151 0.000 1.172 199 N HN 0.638 nan 8.380 nan 0.000 0.499 200 V N 1.982 121.774 119.914 -0.204 0.000 2.483 200 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 200 V C -0.262 175.759 176.094 -0.122 0.000 1.035 200 V CA -0.740 61.454 62.300 -0.178 0.000 0.896 200 V CB 1.540 33.242 31.823 -0.202 0.000 0.986 200 V HN 0.723 nan 8.190 nan 0.000 0.447 201 N N 2.341 120.983 118.700 -0.096 0.000 2.480 201 N HA 0.257 4.997 4.740 -0.001 0.000 0.289 201 N C -1.562 173.944 175.510 -0.005 0.000 1.073 201 N CA -0.448 52.571 53.050 -0.050 0.000 0.885 201 N CB 1.505 39.963 38.487 -0.048 0.000 1.421 201 N HN 0.885 nan 8.380 nan 0.000 0.503 202 H N 3.185 122.195 119.070 -0.100 0.000 2.632 202 H HA 0.336 4.891 4.556 -0.001 0.000 0.258 202 H C 0.791 176.105 175.328 -0.022 0.000 1.278 202 H CA -0.221 55.782 56.048 -0.077 0.000 1.352 202 H CB 0.590 30.295 29.762 -0.094 0.000 1.418 202 H HN 0.481 nan 8.280 nan 0.000 0.513 203 K N 3.325 123.596 120.400 -0.216 0.000 2.044 203 K HA -0.116 4.203 4.320 -0.001 0.000 0.210 203 K C -0.839 175.583 176.600 -0.297 0.000 1.049 203 K CA 1.765 57.931 56.287 -0.201 0.000 0.927 203 K CB -0.679 31.751 32.500 -0.117 0.000 0.713 203 K HN 0.490 nan 8.250 nan 0.000 0.443 204 P HA -0.206 nan 4.420 nan 0.000 0.217 204 P C 1.091 178.265 177.300 -0.211 0.000 1.148 204 P CA 1.759 64.649 63.100 -0.350 0.000 0.834 204 P CB 0.067 31.538 31.700 -0.381 0.000 0.783 205 S N -3.476 112.074 115.700 -0.250 0.000 2.559 205 S HA 0.169 4.639 4.470 -0.001 0.000 0.226 205 S C 0.878 175.484 174.600 0.009 0.000 1.000 205 S CA 0.187 58.403 58.200 0.025 0.000 0.948 205 S CB -0.827 62.529 63.200 0.260 0.000 0.870 205 S HN 0.010 nan 8.310 nan 0.000 0.497 206 N N 1.089 119.758 118.700 -0.051 0.000 2.741 206 N HA -0.144 4.596 4.740 -0.001 0.000 0.250 206 N C -0.853 174.656 175.510 -0.002 0.000 1.115 206 N CA 1.236 54.268 53.050 -0.030 0.000 0.724 206 N CB -2.008 36.468 38.487 -0.019 0.000 1.090 206 N HN 0.593 nan 8.380 nan 0.000 0.558 207 T N 0.599 115.168 114.554 0.026 0.000 2.909 207 T HA 0.467 4.816 4.350 -0.001 0.000 0.286 207 T C 0.111 174.815 174.700 0.006 0.000 1.002 207 T CA -0.426 61.693 62.100 0.031 0.000 1.074 207 T CB 2.240 71.152 68.868 0.073 0.000 0.984 207 T HN 0.258 nan 8.240 nan 0.000 0.495 208 K N 1.804 122.194 120.400 -0.016 0.000 2.535 208 K HA 0.630 4.949 4.320 -0.001 0.000 0.251 208 K C -1.953 174.617 176.600 -0.051 0.000 0.942 208 K CA -0.616 55.649 56.287 -0.037 0.000 0.798 208 K CB 1.759 34.239 32.500 -0.035 0.000 1.267 208 K HN 0.427 nan 8.250 nan 0.000 0.434 209 V N 2.299 122.167 119.914 -0.076 0.000 2.876 209 V HA 0.448 4.567 4.120 -0.001 0.000 0.312 209 V C -1.221 174.810 176.094 -0.105 0.000 1.085 209 V CA -0.839 61.408 62.300 -0.087 0.000 0.945 209 V CB 2.235 33.992 31.823 -0.110 0.000 1.017 209 V HN 0.818 nan 8.190 nan 0.000 0.428 210 D N 2.631 122.976 120.400 -0.091 0.000 2.363 210 D HA 0.229 4.869 4.640 -0.001 0.000 0.258 210 D C -0.702 175.550 176.300 -0.079 0.000 1.259 210 D CA -0.603 53.338 54.000 -0.099 0.000 0.921 210 D CB 2.222 42.980 40.800 -0.070 0.000 1.201 210 D HN 0.404 nan 8.370 nan 0.000 0.524 211 K N 1.782 122.123 120.400 -0.098 0.000 2.205 211 K HA 0.190 4.510 4.320 -0.001 0.000 0.279 211 K C -0.414 176.176 176.600 -0.016 0.000 1.027 211 K CA -0.455 55.805 56.287 -0.046 0.000 0.932 211 K CB 1.144 33.620 32.500 -0.041 0.000 1.032 211 K HN 0.071 nan 8.250 nan 0.000 0.466 212 K N 4.067 124.489 120.400 0.036 0.000 2.240 212 K HA 0.291 4.611 4.320 -0.001 0.000 0.271 212 K C -1.216 175.462 176.600 0.130 0.000 1.018 212 K CA -0.802 55.537 56.287 0.087 0.000 0.874 212 K CB 1.051 33.591 32.500 0.068 0.000 1.098 212 K HN 0.402 nan 8.250 nan 0.000 0.458 213 V N 4.816 124.857 119.914 0.211 0.000 2.432 213 V HA 0.201 4.320 4.120 -0.001 0.000 0.271 213 V C -0.068 176.144 176.094 0.196 0.000 1.046 213 V CA -0.191 62.240 62.300 0.219 0.000 0.945 213 V CB 0.918 32.929 31.823 0.312 0.000 0.992 213 V HN 0.826 nan 8.190 nan 0.000 0.471 214 E N 4.936 125.220 120.200 0.140 0.000 2.288 214 E HA 0.442 4.792 4.350 -0.001 0.000 0.268 214 E C -2.549 174.107 176.600 0.093 0.000 0.885 214 E CA -2.031 54.439 56.400 0.117 0.000 0.767 214 E CB 2.134 31.886 29.700 0.086 0.000 1.220 214 E HN 0.450 nan 8.360 nan 0.000 0.427 215 P HA -0.129 nan 4.420 nan 0.000 0.267 215 P C -0.614 176.715 177.300 0.048 0.000 1.175 215 P CA 0.642 63.778 63.100 0.060 0.000 0.763 215 P CB 0.428 32.160 31.700 0.053 0.000 0.795 216 K N 0.996 121.419 120.400 0.038 0.000 2.414 216 K HA 0.071 4.390 4.320 -0.001 0.000 0.272 216 K C 0.732 177.347 176.600 0.025 0.000 0.993 216 K CA 0.172 56.477 56.287 0.031 0.000 0.964 216 K CB 0.203 32.717 32.500 0.023 0.000 0.925 216 K HN 0.263 nan 8.250 nan 0.000 0.487 217 S N 2.668 118.382 115.700 0.023 0.000 4.183 217 S HA 0.117 4.587 4.470 -0.001 0.000 0.195 217 S C -0.540 174.068 174.600 0.013 0.000 1.421 217 S CA -0.690 57.521 58.200 0.019 0.000 0.920 217 S CB -0.850 62.361 63.200 0.019 0.000 1.525 217 S HN 0.455 nan 8.310 nan 0.000 0.447 240 P HA 0.241 nan 4.420 nan 0.000 0.269 240 P C -0.729 176.740 177.300 0.282 0.000 1.209 240 P CA -0.232 63.065 63.100 0.328 0.000 0.776 240 P CB 1.002 32.823 31.700 0.202 0.000 0.876 241 R N 1.204 121.924 120.500 0.366 0.000 2.532 241 R HA 0.240 4.579 4.340 -0.001 0.000 0.297 241 R C -0.135 176.346 176.300 0.301 0.000 0.984 241 R CA -0.681 55.581 56.100 0.270 0.000 0.884 241 R CB 1.747 32.176 30.300 0.216 0.000 1.182 241 R HN 0.519 nan 8.270 nan 0.000 0.442 242 E N 5.267 125.595 120.200 0.214 0.000 2.415 242 E HA 0.041 4.390 4.350 -0.001 0.000 0.260 242 E C -1.928 174.758 176.600 0.142 0.000 1.016 242 E CA -1.508 55.004 56.400 0.186 0.000 0.924 242 E CB 0.656 30.426 29.700 0.117 0.000 0.961 242 E HN 0.223 nan 8.360 nan 0.000 0.459 243 P HA -0.028 nan 4.420 nan 0.000 0.271 243 P C -1.042 176.236 177.300 -0.037 0.000 1.216 243 P CA -0.084 63.050 63.100 0.056 0.000 0.776 243 P CB 0.826 32.395 31.700 -0.218 0.000 0.881 244 Q N 1.528 121.300 119.800 -0.046 0.000 2.257 244 Q HA 0.416 4.755 4.340 -0.001 0.000 0.255 244 Q C -0.433 175.297 176.000 -0.450 0.000 0.920 244 Q CA -0.771 54.873 55.803 -0.265 0.000 0.927 244 Q CB 1.679 30.294 28.738 -0.204 0.000 1.229 244 Q HN 0.228 nan 8.270 nan 0.000 0.433 245 V N 4.335 123.895 119.914 -0.589 0.000 2.357 245 V HA 0.376 4.496 4.120 -0.001 0.000 0.284 245 V C -1.223 174.531 176.094 -0.567 0.000 1.018 245 V CA -0.639 61.374 62.300 -0.477 0.000 0.841 245 V CB 0.511 32.135 31.823 -0.331 0.000 0.991 245 V HN 0.570 nan 8.190 nan 0.000 0.437 246 Y N 2.133 122.412 120.300 -0.034 0.000 2.376 246 Y HA 0.603 5.153 4.550 -0.001 0.000 0.340 246 Y C 0.643 176.562 175.900 0.032 0.000 0.965 246 Y CA -0.989 57.114 58.100 0.005 0.000 1.078 246 Y CB 2.120 40.593 38.460 0.022 0.000 1.193 246 Y HN 0.648 nan 8.280 nan 0.000 0.452 247 T N 2.419 117.093 114.554 0.199 0.000 2.867 247 T HA 0.852 5.201 4.350 -0.001 0.000 0.282 247 T C -0.800 174.043 174.700 0.238 0.000 1.000 247 T CA -0.729 61.499 62.100 0.212 0.000 1.042 247 T CB 0.614 69.615 68.868 0.220 0.000 0.973 247 T HN 0.533 nan 8.240 nan 0.000 0.465 248 L N 3.774 125.143 121.223 0.244 0.000 2.381 248 L HA 0.606 4.946 4.340 -0.001 0.000 0.268 248 L C -2.284 174.654 176.870 0.114 0.000 0.997 248 L CA -2.647 52.299 54.840 0.176 0.000 0.818 248 L CB 2.383 44.533 42.059 0.151 0.000 1.310 248 L HN 0.486 nan 8.230 nan 0.000 0.416 249 P HA 0.312 nan 4.420 nan 0.000 0.289 249 P C -2.777 174.359 177.300 -0.273 0.000 1.299 249 P CA -1.559 61.473 63.100 -0.112 0.000 0.766 249 P CB -0.078 31.722 31.700 0.167 0.000 1.226 250 P HA 0.069 nan 4.420 nan 0.000 0.290 250 P C 0.035 177.213 177.300 -0.204 0.000 1.276 250 P CA -0.163 62.706 63.100 -0.386 0.000 0.808 250 P CB 0.514 31.867 31.700 -0.579 0.000 0.966 251 S N 3.085 118.701 115.700 -0.139 0.000 2.702 251 S HA -0.088 4.381 4.470 -0.001 0.000 0.314 251 S C 1.659 176.218 174.600 -0.069 0.000 1.244 251 S CA -0.198 57.954 58.200 -0.081 0.000 1.058 251 S CB -0.096 63.060 63.200 -0.073 0.000 0.783 251 S HN 0.260 nan 8.310 nan 0.000 0.503 252 R N 3.450 123.930 120.500 -0.034 0.000 2.140 252 R HA -0.143 4.196 4.340 -0.001 0.000 0.250 252 R C 1.512 177.796 176.300 -0.026 0.000 1.150 252 R CA 2.034 58.124 56.100 -0.016 0.000 0.966 252 R CB -1.108 29.193 30.300 0.002 0.000 0.869 252 R HN 0.743 nan 8.270 nan 0.000 0.445 253 D N 0.304 120.685 120.400 -0.032 0.000 2.116 253 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 253 D C 1.698 177.972 176.300 -0.044 0.000 0.998 253 D CA 1.257 55.237 54.000 -0.032 0.000 0.836 253 D CB -0.218 40.561 40.800 -0.034 0.000 0.951 253 D HN 0.428 nan 8.370 nan 0.000 0.449 254 E N 0.102 120.263 120.200 -0.065 0.000 2.396 254 E HA -0.129 4.221 4.350 -0.001 0.000 0.200 254 E C 1.646 178.199 176.600 -0.079 0.000 1.023 254 E CA 0.190 56.541 56.400 -0.082 0.000 0.857 254 E CB -0.175 29.453 29.700 -0.120 0.000 0.775 254 E HN 0.288 nan 8.360 nan 0.000 0.525 255 L N 0.440 121.627 121.223 -0.061 0.000 2.675 255 L HA -0.039 4.300 4.340 -0.001 0.000 0.238 255 L C 1.776 178.635 176.870 -0.018 0.000 1.155 255 L CA 0.412 55.230 54.840 -0.036 0.000 0.881 255 L CB -0.000 42.056 42.059 -0.005 0.000 1.008 255 L HN 0.166 nan 8.230 nan 0.000 0.443 256 T N -1.496 113.042 114.554 -0.026 0.000 3.031 256 T HA 0.051 4.400 4.350 -0.001 0.000 0.254 256 T C 1.042 175.730 174.700 -0.020 0.000 1.060 256 T CA 0.243 62.332 62.100 -0.017 0.000 1.135 256 T CB 0.288 69.145 68.868 -0.018 0.000 0.896 256 T HN 0.127 nan 8.240 nan 0.000 0.472 257 K N 3.221 123.602 120.400 -0.032 0.000 2.138 257 K HA 0.259 4.578 4.320 -0.001 0.000 0.251 257 K C -0.182 176.401 176.600 -0.029 0.000 1.015 257 K CA -0.367 55.901 56.287 -0.033 0.000 0.917 257 K CB 0.436 32.908 32.500 -0.046 0.000 1.021 257 K HN 0.321 nan 8.250 nan 0.000 0.485 258 N N 0.789 119.475 118.700 -0.024 0.000 2.438 258 N HA 0.091 4.831 4.740 -0.001 0.000 0.282 258 N C -1.153 174.338 175.510 -0.030 0.000 1.037 258 N CA -0.598 52.442 53.050 -0.016 0.000 0.942 258 N CB 1.240 39.723 38.487 -0.007 0.000 1.136 258 N HN 0.407 nan 8.380 nan 0.000 0.481 259 Q N -0.975 118.804 119.800 -0.036 0.000 2.142 259 Q HA -0.091 4.249 4.340 -0.001 0.000 0.287 259 Q C -0.975 174.963 176.000 -0.102 0.000 0.950 259 Q CA 0.190 55.957 55.803 -0.060 0.000 0.589 259 Q CB -1.254 27.453 28.738 -0.052 0.000 0.715 259 Q HN 0.753 nan 8.270 nan 0.000 0.321 260 V N -0.591 119.231 119.914 -0.154 0.000 3.302 260 V HA 0.925 5.045 4.120 -0.001 0.000 0.316 260 V C 0.301 176.217 176.094 -0.296 0.000 1.111 260 V CA -0.242 61.916 62.300 -0.238 0.000 1.029 260 V CB 2.255 33.874 31.823 -0.339 0.000 1.170 260 V HN 0.665 nan 8.190 nan 0.000 0.452 261 S N 1.285 116.775 115.700 -0.350 0.000 2.521 261 S HA 0.779 5.248 4.470 -0.001 0.000 0.295 261 S C -0.786 173.552 174.600 -0.436 0.000 1.098 261 S CA -0.675 57.320 58.200 -0.342 0.000 0.999 261 S CB 1.238 64.306 63.200 -0.219 0.000 1.034 261 S HN 0.730 nan 8.310 nan 0.000 0.483 262 L N 2.511 123.447 121.223 -0.478 0.000 2.313 262 L HA 0.557 4.896 4.340 -0.001 0.000 0.283 262 L C -0.230 176.556 176.870 -0.139 0.000 1.013 262 L CA -0.499 54.073 54.840 -0.446 0.000 0.816 262 L CB 1.648 43.306 42.059 -0.669 0.000 1.236 262 L HN 0.596 nan 8.230 nan 0.000 0.419 263 T N 1.455 116.093 114.554 0.140 0.000 2.824 263 T HA 0.304 4.653 4.350 -0.001 0.000 0.280 263 T C -0.711 174.302 174.700 0.522 0.000 0.995 263 T CA -0.331 61.984 62.100 0.358 0.000 1.009 263 T CB 1.653 70.653 68.868 0.220 0.000 0.955 263 T HN 0.646 nan 8.240 nan 0.000 0.452 264 c N 5.659 124.568 118.600 0.514 0.000 2.322 264 c HA 0.771 5.340 4.570 -0.001 0.000 0.324 264 c C -0.760 173.438 174.090 0.179 0.000 1.249 264 c CA -0.957 55.477 56.329 0.175 0.000 1.453 264 c CB -0.979 41.367 42.510 -0.274 0.000 2.145 264 c HN 0.836 nan 8.230 nan 0.000 0.466 265 L N 7.988 129.291 121.223 0.133 0.000 2.287 265 L HA 0.796 5.135 4.340 -0.001 0.000 0.287 265 L C -0.886 175.978 176.870 -0.011 0.000 1.022 265 L CA 0.060 54.892 54.840 -0.015 0.000 0.814 265 L CB 1.511 43.555 42.059 -0.025 0.000 1.217 265 L HN 0.492 nan 8.230 nan 0.000 0.420 266 V N 6.082 125.984 119.914 -0.019 0.000 2.378 266 V HA 0.577 4.697 4.120 -0.001 0.000 0.288 266 V C -0.087 176.172 176.094 0.274 0.000 1.016 266 V CA -0.599 61.702 62.300 0.001 0.000 0.840 266 V CB 1.083 32.804 31.823 -0.170 0.000 0.994 266 V HN 0.918 nan 8.190 nan 0.000 0.431 267 K N 2.581 123.145 120.400 0.274 0.000 2.433 267 K HA 0.814 5.133 4.320 -0.001 0.000 0.252 267 K C 0.517 177.281 176.600 0.273 0.000 1.015 267 K CA -0.228 56.252 56.287 0.322 0.000 0.860 267 K CB 2.064 34.665 32.500 0.168 0.000 1.359 267 K HN 1.032 nan 8.250 nan 0.000 0.452 268 G N 1.222 110.087 108.800 0.109 0.000 2.323 268 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.292 268 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.292 268 G C -0.524 174.453 174.900 0.129 0.000 1.040 268 G CA 0.843 45.974 45.100 0.052 0.000 0.942 268 G HN 0.618 nan 8.290 nan 0.000 0.506 269 F N -2.043 117.948 119.950 0.067 0.000 2.575 269 F HA 0.906 5.432 4.527 -0.001 0.000 0.330 269 F C -0.426 175.506 175.800 0.220 0.000 1.056 269 F CA -2.926 55.097 58.000 0.040 0.000 0.964 269 F CB 1.535 40.401 39.000 -0.225 0.000 1.258 269 F HN 0.230 nan 8.300 nan 0.000 0.484 270 Y N 1.824 122.324 120.300 0.334 0.000 2.409 270 Y HA 0.419 4.969 4.550 -0.001 0.000 0.321 270 Y C -3.026 173.153 175.900 0.465 0.000 1.209 270 Y CA -2.174 56.134 58.100 0.347 0.000 1.086 270 Y CB 2.147 40.697 38.460 0.150 0.000 1.320 270 Y HN 0.570 nan 8.280 nan 0.000 0.440 271 P HA 0.038 nan 4.420 nan 0.000 0.272 271 P C 0.376 177.739 177.300 0.104 0.000 1.240 271 P CA 0.399 63.254 63.100 -0.408 0.000 0.791 271 P CB 1.229 32.766 31.700 -0.271 0.000 0.978 272 S N -0.887 114.760 115.700 -0.088 0.000 2.537 272 S HA -0.134 4.335 4.470 -0.001 0.000 0.240 272 S C 0.114 174.713 174.600 -0.001 0.000 0.981 272 S CA 0.406 58.468 58.200 -0.231 0.000 0.948 272 S CB -1.222 61.401 63.200 -0.962 0.000 0.759 272 S HN 0.434 nan 8.310 nan 0.000 0.531 273 D N 1.325 121.754 120.400 0.047 0.000 2.371 273 D HA 0.616 5.256 4.640 -0.001 0.000 0.256 273 D C -0.379 175.997 176.300 0.126 0.000 1.193 273 D CA 0.176 54.203 54.000 0.045 0.000 0.881 273 D CB 0.703 41.507 40.800 0.006 0.000 1.143 273 D HN 0.418 nan 8.370 nan 0.000 0.473 274 I N 0.449 121.025 120.570 0.010 0.000 2.947 274 I HA 0.604 4.773 4.170 -0.001 0.000 0.301 274 I C -1.832 174.238 176.117 -0.079 0.000 1.453 274 I CA -0.821 60.436 61.300 -0.072 0.000 0.984 274 I CB 1.617 39.384 38.000 -0.390 0.000 1.333 274 I HN 0.454 nan 8.210 nan 0.000 0.475 275 A N 5.520 128.288 122.820 -0.086 0.000 2.375 275 A HA 0.771 5.091 4.320 -0.001 0.000 0.295 275 A C -1.838 175.694 177.584 -0.085 0.000 1.066 275 A CA -0.440 51.568 52.037 -0.048 0.000 0.722 275 A CB 1.610 20.608 19.000 -0.003 0.000 1.206 275 A HN 0.383 nan 8.150 nan 0.000 0.435 276 V N 2.734 122.609 119.914 -0.065 0.000 2.487 276 V HA 0.672 4.792 4.120 -0.001 0.000 0.298 276 V C -0.188 175.859 176.094 -0.079 0.000 1.028 276 V CA -0.287 61.932 62.300 -0.135 0.000 0.860 276 V CB 1.531 33.259 31.823 -0.158 0.000 0.991 276 V HN 1.074 nan 8.190 nan 0.000 0.427 277 E N 3.719 123.792 120.200 -0.213 0.000 2.408 277 E HA 0.578 4.927 4.350 -0.001 0.000 0.275 277 E C -1.895 174.451 176.600 -0.423 0.000 0.935 277 E CA -0.864 55.375 56.400 -0.268 0.000 0.775 277 E CB 1.910 31.640 29.700 0.051 0.000 1.277 277 E HN 0.444 nan 8.360 nan 0.000 0.455 278 W N 0.782 121.666 121.300 -0.694 0.000 2.671 278 W HA 0.507 5.167 4.660 -0.001 0.000 0.360 278 W C -0.428 176.031 176.519 -0.099 0.000 1.128 278 W CA -0.108 57.040 57.345 -0.328 0.000 1.184 278 W CB 1.628 30.900 29.460 -0.313 0.000 1.415 278 W HN 0.741 nan 8.180 nan 0.000 0.604 279 E N -0.938 119.454 120.200 0.320 0.000 2.396 279 E HA 0.553 4.902 4.350 -0.001 0.000 0.280 279 E C -0.881 175.822 176.600 0.172 0.000 1.065 279 E CA -0.808 55.716 56.400 0.206 0.000 0.831 279 E CB 1.842 31.625 29.700 0.139 0.000 1.272 279 E HN 0.149 nan 8.360 nan 0.000 0.443 280 S N 0.787 116.518 115.700 0.050 0.000 3.064 280 S HA 0.271 4.741 4.470 -0.001 0.000 0.170 280 S C 0.577 175.108 174.600 -0.114 0.000 0.713 280 S CA 0.361 58.471 58.200 -0.150 0.000 0.891 280 S CB -0.360 62.647 63.200 -0.321 0.000 0.772 280 S HN 0.531 nan 8.310 nan 0.000 0.701 281 N N 0.449 119.085 118.700 -0.107 0.000 2.174 281 N HA 0.229 4.969 4.740 -0.001 0.000 0.255 281 N C 1.450 176.948 175.510 -0.020 0.000 1.279 281 N CA 0.956 53.966 53.050 -0.066 0.000 0.935 281 N CB -0.696 37.758 38.487 -0.055 0.000 1.013 281 N HN 0.447 nan 8.380 nan 0.000 0.427 282 G N -0.749 108.046 108.800 -0.009 0.000 2.418 282 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 282 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 282 G C 0.083 174.996 174.900 0.022 0.000 1.158 282 G CA 0.770 45.874 45.100 0.007 0.000 0.771 282 G HN 0.311 nan 8.290 nan 0.000 0.545 283 Q N 1.217 121.030 119.800 0.022 0.000 2.364 283 Q HA 0.253 4.593 4.340 -0.001 0.000 0.267 283 Q C -2.284 173.757 176.000 0.069 0.000 0.999 283 Q CA -2.446 53.382 55.803 0.042 0.000 0.886 283 Q CB 0.720 29.481 28.738 0.038 0.000 1.243 283 Q HN 0.248 nan 8.270 nan 0.000 0.415 284 P HA 0.134 nan 4.420 nan 0.000 0.293 284 P C -0.268 177.142 177.300 0.182 0.000 1.300 284 P CA -0.403 62.783 63.100 0.144 0.000 0.792 284 P CB 1.143 32.933 31.700 0.150 0.000 0.925 285 E N 2.886 123.223 120.200 0.229 0.000 2.442 285 E HA -0.030 4.320 4.350 -0.001 0.000 0.260 285 E C 0.949 177.762 176.600 0.356 0.000 1.148 285 E CA 0.481 57.040 56.400 0.265 0.000 0.976 285 E CB 0.499 30.371 29.700 0.286 0.000 0.967 285 E HN 0.528 nan 8.360 nan 0.000 0.454 286 N N 0.359 119.229 118.700 0.283 0.000 2.529 286 N HA -0.064 4.675 4.740 -0.001 0.000 0.231 286 N C 0.141 175.689 175.510 0.062 0.000 1.072 286 N CA -0.125 53.038 53.050 0.188 0.000 0.854 286 N CB -0.271 38.270 38.487 0.089 0.000 1.465 286 N HN 0.122 nan 8.380 nan 0.000 0.452 287 N N 0.756 119.509 118.700 0.088 0.000 2.605 287 N HA 0.122 4.862 4.740 -0.001 0.000 0.258 287 N C -1.518 174.026 175.510 0.056 0.000 1.156 287 N CA -0.390 52.663 53.050 0.005 0.000 1.008 287 N CB -0.562 37.925 38.487 -0.001 0.000 1.354 287 N HN 0.384 nan 8.380 nan 0.000 0.509 288 Y N -0.186 120.113 120.300 -0.001 0.000 2.624 288 Y HA 0.623 5.173 4.550 -0.001 0.000 0.334 288 Y C -1.481 174.460 175.900 0.068 0.000 1.155 288 Y CA -1.208 56.895 58.100 0.005 0.000 1.046 288 Y CB 1.154 39.635 38.460 0.036 0.000 1.316 288 Y HN -0.117 nan 8.280 nan 0.000 0.457 289 K N 1.867 122.410 120.400 0.238 0.000 2.501 289 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 289 K C -1.393 175.366 176.600 0.266 0.000 0.934 289 K CA -0.778 55.602 56.287 0.156 0.000 0.797 289 K CB 2.582 35.110 32.500 0.047 0.000 1.270 289 K HN 0.919 nan 8.250 nan 0.000 0.431 290 T N 1.178 115.876 114.554 0.241 0.000 2.929 290 T HA 0.370 4.719 4.350 -0.001 0.000 0.284 290 T C 0.492 175.269 174.700 0.129 0.000 1.014 290 T CA -0.523 61.704 62.100 0.211 0.000 1.051 290 T CB 1.366 70.345 68.868 0.185 0.000 1.028 290 T HN 0.686 nan 8.240 nan 0.000 0.485 291 T N 0.012 114.639 114.554 0.122 0.000 2.862 291 T HA 0.584 4.934 4.350 -0.001 0.000 0.276 291 T C -2.794 171.924 174.700 0.029 0.000 0.974 291 T CA -2.035 60.109 62.100 0.073 0.000 0.966 291 T CB 0.466 69.386 68.868 0.087 0.000 1.072 291 T HN 0.194 nan 8.240 nan 0.000 0.538 292 P HA 0.409 nan 4.420 nan 0.000 0.279 292 P C -2.526 174.721 177.300 -0.088 0.000 1.239 292 P CA -1.397 61.677 63.100 -0.043 0.000 0.789 292 P CB -0.307 31.366 31.700 -0.046 0.000 0.933 293 P HA 0.016 nan 4.420 nan 0.000 0.267 293 P C -0.803 176.378 177.300 -0.200 0.000 1.201 293 P CA 0.464 63.480 63.100 -0.140 0.000 0.775 293 P CB 0.364 31.922 31.700 -0.236 0.000 0.854 294 V N 3.368 123.137 119.914 -0.241 0.000 2.588 294 V HA 0.209 4.329 4.120 -0.001 0.000 0.304 294 V C -0.183 176.083 176.094 0.287 0.000 1.042 294 V CA -0.902 61.319 62.300 -0.130 0.000 0.877 294 V CB 1.879 33.401 31.823 -0.502 0.000 0.996 294 V HN 0.360 nan 8.190 nan 0.000 0.425 295 L N 4.285 125.770 121.223 0.438 0.000 2.418 295 L HA 0.384 4.723 4.340 -0.001 0.000 0.274 295 L C 0.054 177.013 176.870 0.148 0.000 1.135 295 L CA 0.754 55.713 54.840 0.198 0.000 0.870 295 L CB 0.333 42.488 42.059 0.160 0.000 1.154 295 L HN 0.644 nan 8.230 nan 0.000 0.462 296 D N 1.559 121.983 120.400 0.039 0.000 2.294 296 D HA 0.152 4.792 4.640 -0.001 0.000 0.250 296 D C 1.059 177.321 176.300 -0.063 0.000 1.058 296 D CA 0.395 54.425 54.000 0.048 0.000 0.950 296 D CB 1.855 42.633 40.800 -0.035 0.000 1.158 296 D HN 0.690 nan 8.370 nan 0.000 0.453 297 S N 0.886 116.553 115.700 -0.054 0.000 2.520 297 S HA -0.224 4.246 4.470 -0.001 0.000 0.249 297 S C 0.916 175.466 174.600 -0.083 0.000 0.983 297 S CA 1.217 59.382 58.200 -0.059 0.000 0.958 297 S CB -0.127 63.042 63.200 -0.051 0.000 0.750 297 S HN 0.603 nan 8.310 nan 0.000 0.527 298 D N -0.358 119.975 120.400 -0.112 0.000 2.398 298 D HA 0.237 4.876 4.640 -0.001 0.000 0.210 298 D C 1.268 177.471 176.300 -0.162 0.000 1.094 298 D CA 0.484 54.413 54.000 -0.119 0.000 0.839 298 D CB -0.256 40.480 40.800 -0.107 0.000 0.963 298 D HN 0.558 nan 8.370 nan 0.000 0.506 299 G N 0.346 109.019 108.800 -0.211 0.000 2.157 299 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.239 299 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.239 299 G C 0.250 174.902 174.900 -0.414 0.000 0.982 299 G CA 0.432 45.358 45.100 -0.291 0.000 0.650 299 G HN 0.890 nan 8.290 nan 0.000 0.527 300 S N -0.901 114.552 115.700 -0.411 0.000 2.715 300 S HA 0.911 5.380 4.470 -0.001 0.000 0.307 300 S C -0.378 173.802 174.600 -0.700 0.000 1.119 300 S CA -0.917 57.011 58.200 -0.453 0.000 0.937 300 S CB 2.122 65.198 63.200 -0.207 0.000 1.150 300 S HN 0.527 nan 8.310 nan 0.000 0.521 301 F N 0.644 120.330 119.950 -0.441 0.000 2.541 301 F HA 0.813 5.339 4.527 -0.001 0.000 0.331 301 F C -0.109 175.212 175.800 -0.798 0.000 1.057 301 F CA -0.971 56.673 58.000 -0.593 0.000 0.975 301 F CB 1.608 40.164 39.000 -0.740 0.000 1.246 301 F HN 0.761 nan 8.300 nan 0.000 0.484 302 F N 0.646 120.448 119.950 -0.247 0.000 2.692 302 F HA 0.912 5.439 4.527 -0.001 0.000 0.320 302 F C -1.972 173.938 175.800 0.183 0.000 1.123 302 F CA -1.822 56.189 58.000 0.018 0.000 0.961 302 F CB 1.454 40.426 39.000 -0.046 0.000 1.383 302 F HN 0.394 nan 8.300 nan 0.000 0.483 303 L N -0.650 120.632 121.223 0.098 0.000 2.789 303 L HA 0.623 4.963 4.340 -0.001 0.000 0.258 303 L C -2.415 174.478 176.870 0.038 0.000 0.966 303 L CA -1.546 53.281 54.840 -0.021 0.000 0.916 303 L CB 0.814 42.915 42.059 0.070 0.000 1.475 303 L HN 0.760 nan 8.230 nan 0.000 0.418 304 Y N -0.182 120.196 120.300 0.130 0.000 2.446 304 Y HA 0.811 5.361 4.550 -0.001 0.000 0.338 304 Y C 0.509 176.500 175.900 0.152 0.000 1.055 304 Y CA -0.321 57.875 58.100 0.160 0.000 1.101 304 Y CB 2.467 41.029 38.460 0.169 0.000 1.221 304 Y HN 0.805 nan 8.280 nan 0.000 0.460 305 S N 2.130 118.058 115.700 0.380 0.000 2.503 305 S HA 0.460 4.929 4.470 -0.001 0.000 0.301 305 S C -1.029 173.877 174.600 0.510 0.000 1.087 305 S CA -0.888 57.558 58.200 0.410 0.000 1.042 305 S CB 0.719 64.126 63.200 0.345 0.000 1.043 305 S HN 0.609 nan 8.310 nan 0.000 0.489 306 K N 4.467 125.107 120.400 0.400 0.000 2.592 306 K HA 0.350 4.669 4.320 -0.001 0.000 0.212 306 K C -1.021 175.586 176.600 0.011 0.000 1.013 306 K CA -0.569 55.829 56.287 0.184 0.000 1.034 306 K CB 0.520 33.074 32.500 0.089 0.000 1.292 306 K HN 0.596 nan 8.250 nan 0.000 0.521 307 L N 3.054 124.051 121.223 -0.376 0.000 2.361 307 L HA 0.253 4.592 4.340 -0.001 0.000 0.278 307 L C -0.651 175.958 176.870 -0.434 0.000 1.113 307 L CA 0.673 55.119 54.840 -0.656 0.000 0.849 307 L CB 1.145 42.131 42.059 -1.788 0.000 1.155 307 L HN 0.397 nan 8.230 nan 0.000 0.452 308 T N 4.494 118.912 114.554 -0.226 0.000 2.875 308 T HA 0.687 5.037 4.350 -0.001 0.000 0.284 308 T C -0.605 173.998 174.700 -0.162 0.000 0.995 308 T CA -0.377 61.609 62.100 -0.190 0.000 1.060 308 T CB 1.547 70.348 68.868 -0.111 0.000 0.967 308 T HN 0.488 nan 8.240 nan 0.000 0.476 309 V N 1.923 121.734 119.914 -0.171 0.000 3.178 309 V HA 0.266 4.386 4.120 -0.001 0.000 0.302 309 V C -1.138 174.918 176.094 -0.064 0.000 1.262 309 V CA -1.152 61.088 62.300 -0.101 0.000 1.030 309 V CB 2.614 34.325 31.823 -0.187 0.000 1.074 309 V HN 0.857 nan 8.190 nan 0.000 0.438 310 D N 2.584 122.986 120.400 0.004 0.000 2.417 310 D HA 0.052 4.692 4.640 -0.001 0.000 0.250 310 D C 0.983 177.307 176.300 0.040 0.000 1.166 310 D CA 0.055 54.065 54.000 0.017 0.000 0.881 310 D CB 1.215 42.040 40.800 0.041 0.000 1.164 310 D HN 0.581 nan 8.370 nan 0.000 0.467 311 K N 1.755 122.167 120.400 0.019 0.000 2.304 311 K HA -0.250 4.069 4.320 -0.001 0.000 0.204 311 K C 1.492 178.161 176.600 0.116 0.000 1.044 311 K CA 1.598 57.915 56.287 0.050 0.000 0.932 311 K CB 0.163 32.676 32.500 0.021 0.000 0.735 311 K HN 0.407 nan 8.250 nan 0.000 0.468 312 S N -0.222 115.534 115.700 0.095 0.000 2.421 312 S HA -0.014 4.456 4.470 -0.001 0.000 0.224 312 S C 1.770 176.446 174.600 0.128 0.000 1.035 312 S CA 0.091 58.349 58.200 0.096 0.000 0.953 312 S CB -0.122 63.117 63.200 0.066 0.000 0.810 312 S HN 0.354 nan 8.310 nan 0.000 0.497 313 R N 0.033 120.628 120.500 0.158 0.000 2.148 313 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 313 R C 2.119 178.615 176.300 0.326 0.000 1.103 313 R CA 1.279 57.517 56.100 0.229 0.000 0.983 313 R CB -0.291 30.178 30.300 0.281 0.000 0.874 313 R HN 0.684 nan 8.270 nan 0.000 0.451 314 W N 1.772 123.105 121.300 0.056 0.000 2.443 314 W HA -0.112 4.547 4.660 -0.001 0.000 0.296 314 W C 1.298 177.855 176.519 0.064 0.000 1.202 314 W CA 1.009 58.357 57.345 0.006 0.000 1.312 314 W CB 0.030 29.401 29.460 -0.149 0.000 1.120 314 W HN 0.073 nan 8.180 nan 0.000 0.536 315 Q N 0.231 120.106 119.800 0.125 0.000 2.297 315 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 315 Q C 2.082 178.054 176.000 -0.047 0.000 0.962 315 Q CA 1.112 56.916 55.803 0.002 0.000 0.879 315 Q CB -0.162 28.630 28.738 0.091 0.000 0.947 315 Q HN 0.114 nan 8.270 nan 0.000 0.462 316 Q N -0.818 118.981 119.800 -0.001 0.000 2.515 316 Q HA 0.030 4.370 4.340 -0.001 0.000 0.212 316 Q C 0.590 176.559 176.000 -0.052 0.000 0.970 316 Q CA 0.847 56.645 55.803 -0.008 0.000 0.941 316 Q CB 0.186 28.940 28.738 0.028 0.000 0.998 316 Q HN 0.517 nan 8.270 nan 0.000 0.518 317 G N 1.870 110.592 108.800 -0.130 0.000 2.249 317 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.273 317 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.273 317 G C 0.118 174.951 174.900 -0.113 0.000 1.036 317 G CA 0.414 45.397 45.100 -0.195 0.000 0.824 317 G HN 0.340 nan 8.290 nan 0.000 0.504 318 N N -1.427 117.265 118.700 -0.013 0.000 2.235 318 N HA 0.466 5.205 4.740 -0.001 0.000 0.231 318 N C 0.348 175.796 175.510 -0.102 0.000 1.330 318 N CA 0.207 53.209 53.050 -0.081 0.000 0.898 318 N CB 0.586 38.994 38.487 -0.132 0.000 1.151 318 N HN 0.179 nan 8.380 nan 0.000 0.472 319 V N 1.044 120.756 119.914 -0.337 0.000 2.604 319 V HA 0.535 4.654 4.120 -0.001 0.000 0.305 319 V C -1.070 174.756 176.094 -0.446 0.000 1.043 319 V CA -0.432 61.773 62.300 -0.158 0.000 0.888 319 V CB 0.762 32.537 31.823 -0.080 0.000 0.995 319 V HN 0.408 nan 8.190 nan 0.000 0.429 320 F N 1.559 121.614 119.950 0.175 0.000 2.611 320 F HA 0.847 5.374 4.527 -0.001 0.000 0.324 320 F C 0.233 176.228 175.800 0.326 0.000 1.061 320 F CA -0.739 57.421 58.000 0.266 0.000 0.954 320 F CB 2.431 41.611 39.000 0.300 0.000 1.301 320 F HN 0.448 nan 8.300 nan 0.000 0.482 321 S N -0.662 115.354 115.700 0.528 0.000 2.535 321 S HA 0.590 5.060 4.470 -0.001 0.000 0.272 321 S C -1.242 173.377 174.600 0.031 0.000 1.149 321 S CA -1.183 57.173 58.200 0.261 0.000 0.888 321 S CB 0.658 63.923 63.200 0.107 0.000 1.110 321 S HN 0.944 nan 8.310 nan 0.000 0.463 322 c N 1.148 119.455 118.600 -0.488 0.000 2.341 322 c HA 0.937 5.507 4.570 -0.001 0.000 0.338 322 c C 0.647 174.411 174.090 -0.543 0.000 1.257 322 c CA -0.639 55.155 56.329 -0.891 0.000 1.883 322 c CB 0.127 41.663 42.510 -1.624 0.000 2.334 322 c HN 1.030 nan 8.230 nan 0.000 0.524 323 S N 2.162 117.583 115.700 -0.465 0.000 2.509 323 S HA 0.805 5.275 4.470 -0.001 0.000 0.297 323 S C -0.851 173.459 174.600 -0.484 0.000 1.118 323 S CA -0.486 57.405 58.200 -0.514 0.000 1.074 323 S CB 1.241 64.242 63.200 -0.330 0.000 1.038 323 S HN 0.966 nan 8.310 nan 0.000 0.498 324 V N 4.211 123.794 119.914 -0.552 0.000 2.531 324 V HA 0.470 4.589 4.120 -0.001 0.000 0.301 324 V C -0.508 175.415 176.094 -0.286 0.000 1.034 324 V CA -0.583 61.492 62.300 -0.377 0.000 0.865 324 V CB 1.726 33.327 31.823 -0.369 0.000 0.995 324 V HN 0.988 nan 8.190 nan 0.000 0.424 325 M N 4.945 124.471 119.600 -0.122 0.000 2.167 325 M HA 0.593 5.072 4.480 -0.001 0.000 0.333 325 M C -1.004 175.326 176.300 0.049 0.000 1.030 325 M CA -0.347 54.968 55.300 0.024 0.000 0.963 325 M CB 1.452 34.110 32.600 0.097 0.000 1.589 325 M HN 0.846 nan 8.290 nan 0.000 0.431 326 H N 0.600 119.647 119.070 -0.038 0.000 3.079 326 H HA 0.186 4.741 4.556 -0.001 0.000 0.356 326 H C 0.063 175.440 175.328 0.081 0.000 1.221 326 H CA -0.485 55.537 56.048 -0.044 0.000 1.185 326 H CB 1.508 31.204 29.762 -0.110 0.000 1.882 326 H HN 0.764 nan 8.280 nan 0.000 0.543 327 E N 2.165 122.022 120.200 -0.571 0.000 2.160 327 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 327 E C 1.273 177.884 176.600 0.018 0.000 0.991 327 E CA 1.115 57.381 56.400 -0.222 0.000 0.810 327 E CB 0.014 29.493 29.700 -0.369 0.000 0.742 327 E HN 0.457 nan 8.360 nan 0.000 0.466 328 A N 1.215 123.989 122.820 -0.077 0.000 2.238 328 A HA 0.153 4.473 4.320 -0.001 0.000 0.208 328 A C 0.970 178.637 177.584 0.139 0.000 1.177 328 A CA 0.028 52.147 52.037 0.138 0.000 0.804 328 A CB -0.254 18.929 19.000 0.305 0.000 0.823 328 A HN 0.098 nan 8.150 nan 0.000 0.482 329 L N -1.400 119.899 121.223 0.127 0.000 2.357 329 L HA 0.240 4.580 4.340 -0.001 0.000 0.273 329 L C 1.597 178.453 176.870 -0.023 0.000 1.080 329 L CA -0.632 54.252 54.840 0.073 0.000 0.803 329 L CB 0.687 42.791 42.059 0.074 0.000 1.174 329 L HN 0.524 nan 8.230 nan 0.000 0.443 330 H N 1.774 120.824 119.070 -0.034 0.000 2.501 330 H HA -0.185 4.370 4.556 -0.001 0.000 0.296 330 H C 0.676 175.931 175.328 -0.122 0.000 1.115 330 H CA 1.960 57.967 56.048 -0.068 0.000 1.242 330 H CB 0.214 29.955 29.762 -0.035 0.000 1.363 330 H HN 0.517 nan 8.280 nan 0.000 0.537 331 N N -1.024 117.431 118.700 -0.408 0.000 2.390 331 N HA 0.031 4.770 4.740 -0.001 0.000 0.259 331 N C -0.809 174.581 175.510 -0.200 0.000 1.395 331 N CA 0.222 53.005 53.050 -0.446 0.000 0.852 331 N CB 0.489 38.836 38.487 -0.233 0.000 1.371 331 N HN 0.356 nan 8.380 nan 0.000 0.491 332 H N -1.336 117.710 119.070 -0.041 0.000 3.211 332 H HA -0.243 4.313 4.556 -0.001 0.000 0.240 332 H C -0.668 174.723 175.328 0.106 0.000 1.148 332 H CA 1.220 57.270 56.048 0.003 0.000 1.160 332 H CB -1.797 27.951 29.762 -0.023 0.000 1.232 332 H HN 0.534 nan 8.280 nan 0.000 0.321 333 Y N -0.828 119.483 120.300 0.019 0.000 2.609 333 Y HA 0.529 5.079 4.550 -0.001 0.000 0.336 333 Y C -0.508 175.382 175.900 -0.017 0.000 1.129 333 Y CA 0.126 58.225 58.100 -0.001 0.000 1.040 333 Y CB 2.321 40.778 38.460 -0.005 0.000 1.310 333 Y HN 0.156 nan 8.280 nan 0.000 0.460 334 T N 3.125 117.322 114.554 -0.596 0.000 3.003 334 T HA 0.440 4.790 4.350 -0.001 0.000 0.354 334 T C -2.193 172.127 174.700 -0.634 0.000 1.651 334 T CA -0.613 61.249 62.100 -0.396 0.000 1.103 334 T CB 1.215 69.967 68.868 -0.193 0.000 1.450 334 T HN 0.730 nan 8.240 nan 0.000 0.484 335 Q N 1.685 121.276 119.800 -0.349 0.000 2.423 335 Q HA 0.752 5.092 4.340 -0.001 0.000 0.278 335 Q C -1.410 174.489 176.000 -0.169 0.000 1.097 335 Q CA -1.099 54.529 55.803 -0.291 0.000 0.809 335 Q CB 2.933 31.583 28.738 -0.147 0.000 1.391 335 Q HN 0.495 nan 8.270 nan 0.000 0.428 336 K N 0.482 120.784 120.400 -0.163 0.000 2.541 336 K HA 0.483 4.803 4.320 -0.001 0.000 0.250 336 K C -1.155 175.430 176.600 -0.025 0.000 0.950 336 K CA -0.207 56.027 56.287 -0.088 0.000 0.805 336 K CB 1.889 34.321 32.500 -0.114 0.000 1.166 336 K HN 0.598 nan 8.250 nan 0.000 0.430 337 S N 2.306 118.030 115.700 0.040 0.000 2.645 337 S HA 0.555 5.025 4.470 -0.001 0.000 0.266 337 S C -1.156 173.555 174.600 0.185 0.000 1.258 337 S CA -0.539 57.731 58.200 0.116 0.000 0.990 337 S CB 0.620 63.876 63.200 0.093 0.000 0.967 337 S HN 0.486 nan 8.310 nan 0.000 0.556 338 L N 1.820 123.218 121.223 0.292 0.000 2.513 338 L HA 0.701 5.041 4.340 -0.001 0.000 0.261 338 L C -0.799 176.296 176.870 0.375 0.000 0.945 338 L CA 0.118 55.184 54.840 0.377 0.000 0.848 338 L CB 1.656 44.040 42.059 0.541 0.000 1.334 338 L HN 0.779 nan 8.230 nan 0.000 0.407 339 S N 3.502 119.311 115.700 0.181 0.000 2.643 339 S HA 0.661 5.131 4.470 -0.001 0.000 0.270 339 S C -1.338 172.910 174.600 -0.587 0.000 1.166 339 S CA -0.879 57.201 58.200 -0.199 0.000 0.815 339 S CB 0.964 64.113 63.200 -0.085 0.000 1.139 339 S HN 0.957 nan 8.310 nan 0.000 0.472 340 L N 2.363 122.978 121.223 -1.012 0.000 2.455 340 L HA 0.561 4.901 4.340 -0.001 0.000 0.272 340 L C 0.240 176.966 176.870 -0.240 0.000 1.174 340 L CA 0.744 55.155 54.840 -0.714 0.000 0.869 340 L CB 0.893 42.508 42.059 -0.739 0.000 1.130 340 L HN 0.832 nan 8.230 nan 0.000 0.474 341 S N 6.001 121.665 115.700 -0.060 0.000 2.422 341 S HA 0.565 5.035 4.470 -0.001 0.000 0.298 341 S C -2.199 172.399 174.600 -0.004 0.000 1.118 341 S CA -1.170 57.023 58.200 -0.011 0.000 1.083 341 S CB 0.358 63.585 63.200 0.044 0.000 0.971 341 S HN 0.625 nan 8.310 nan 0.000 0.478 342 P HA 0.218 nan 4.420 nan 0.000 0.259 342 P C 0.270 177.574 177.300 0.006 0.000 1.635 342 P CA -0.046 63.049 63.100 -0.008 0.000 1.199 342 P CB -0.051 31.640 31.700 -0.015 0.000 1.850 343 G N 2.047 110.857 108.800 0.017 0.000 2.569 343 G HA2 0.286 4.245 3.960 -0.001 0.000 0.249 343 G HA3 0.286 4.245 3.960 -0.001 0.000 0.249 343 G C -0.015 174.895 174.900 0.016 0.000 1.216 343 G CA -0.178 44.935 45.100 0.021 0.000 0.845 343 G HN 0.214 nan 8.290 nan 0.000 0.568 344 K N 0.000 120.409 120.400 0.015 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 344 K CA 0.000 56.294 56.287 0.012 0.000 0.838 344 K CB 0.000 32.506 32.500 0.010 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543