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 1fai_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGVNWVKQR PGQGLEWIGY DATA SEQUENCE INPGKGYLSY NEKFKGKTTL TVDRSSSTAY MQLRSLTSED AAVYFcARSF DATA SEQUENCE YGGSDLAVYY FDSWGQGTTL TVSSAKTTPP SVYPLAPGCG DTTGSSVTLG DATA SEQUENCE cLVKGYFPES VTVTWNSGSL SSSVHTFPAL LQSALYTMSS SVTVPSSTWP DATA SEQUENCE SQTVTcSVAH PASSTTVDKK L 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 0.000 176.034 176.000 0.056 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 2 V N 1.190 121.148 119.914 0.073 0.000 3.081 2 V HA -0.132 3.982 4.120 -0.010 0.000 0.445 2 V C -1.237 174.908 176.094 0.086 0.000 0.682 2 V CA 0.332 62.691 62.300 0.099 0.000 1.978 2 V CB -0.001 31.852 31.823 0.049 0.000 2.459 2 V HN 0.781 nan 8.190 nan 0.000 0.491 3 Q N 4.826 124.686 119.800 0.099 0.000 2.320 3 Q HA 0.742 5.076 4.340 -0.010 0.000 0.272 3 Q C -1.756 174.288 176.000 0.074 0.000 1.023 3 Q CA -0.953 54.896 55.803 0.077 0.000 0.855 3 Q CB 2.248 31.017 28.738 0.052 0.000 1.367 3 Q HN 0.763 nan 8.270 nan 0.000 0.406 4 L N 3.803 125.066 121.223 0.067 0.000 2.324 4 L HA 0.418 4.753 4.340 -0.010 0.000 0.274 4 L C -0.767 176.120 176.870 0.029 0.000 1.012 4 L CA -0.664 54.201 54.840 0.042 0.000 0.859 4 L CB 1.626 43.702 42.059 0.029 0.000 1.224 4 L HN 0.564 nan 8.230 nan 0.000 0.429 5 Q N 2.872 122.677 119.800 0.009 0.000 2.293 5 Q HA 0.252 4.586 4.340 -0.010 0.000 0.263 5 Q C -0.259 175.743 176.000 0.003 0.000 1.002 5 Q CA 0.052 55.859 55.803 0.006 0.000 0.910 5 Q CB 1.331 30.064 28.738 -0.009 0.000 1.185 5 Q HN 0.504 nan 8.270 nan 0.000 0.401 6 Q N 0.381 120.193 119.800 0.021 0.000 2.270 6 Q HA 0.225 4.559 4.340 -0.010 0.000 0.167 6 Q C 0.999 177.017 176.000 0.030 0.000 1.023 6 Q CA 0.224 56.048 55.803 0.036 0.000 1.070 6 Q CB 0.567 29.335 28.738 0.051 0.000 1.504 6 Q HN 0.762 nan 8.270 nan 0.000 0.536 7 S N -1.522 114.204 115.700 0.044 0.000 2.468 7 S HA 0.283 4.747 4.470 -0.010 0.000 0.226 7 S C 0.592 175.206 174.600 0.024 0.000 1.051 7 S CA 0.423 58.642 58.200 0.032 0.000 0.943 7 S CB 0.371 63.596 63.200 0.042 0.000 0.810 7 S HN 0.941 nan 8.310 nan 0.000 0.509 8 G N 1.047 109.861 108.800 0.024 0.000 3.367 8 G HA2 0.421 4.375 3.960 -0.010 0.000 0.686 8 G HA3 0.421 4.375 3.960 -0.010 0.000 0.686 8 G C -0.106 174.805 174.900 0.018 0.000 1.146 8 G CA -0.582 44.528 45.100 0.017 0.000 0.913 8 G HN 1.152 nan 8.290 nan 0.000 0.554 9 A N 2.044 124.874 122.820 0.017 0.000 2.614 9 A HA 0.486 4.800 4.320 -0.010 0.000 0.231 9 A C 0.780 178.376 177.584 0.020 0.000 1.076 9 A CA 1.307 53.356 52.037 0.020 0.000 0.767 9 A CB 0.175 19.186 19.000 0.018 0.000 1.012 9 A HN 1.617 nan 8.150 nan 0.000 0.512 10 E N 0.530 120.746 120.200 0.026 0.000 2.331 10 E HA 0.505 4.849 4.350 -0.010 0.000 0.275 10 E C -1.765 174.864 176.600 0.047 0.000 0.895 10 E CA -0.875 55.542 56.400 0.029 0.000 0.753 10 E CB 1.402 31.112 29.700 0.015 0.000 1.216 10 E HN 0.472 nan 8.360 nan 0.000 0.434 11 L N 1.852 123.112 121.223 0.061 0.000 2.296 11 L HA 0.594 4.928 4.340 -0.010 0.000 0.286 11 L C -1.243 175.684 176.870 0.095 0.000 1.023 11 L CA -0.809 54.091 54.840 0.100 0.000 0.812 11 L CB 1.574 43.712 42.059 0.132 0.000 1.223 11 L HN 0.481 nan 8.230 nan 0.000 0.421 12 V N 5.867 125.839 119.914 0.097 0.000 2.876 12 V HA 0.592 4.706 4.120 -0.010 0.000 0.312 12 V C -0.151 175.986 176.094 0.072 0.000 1.085 12 V CA -0.839 61.502 62.300 0.068 0.000 0.945 12 V CB 2.319 34.164 31.823 0.037 0.000 1.017 12 V HN 0.917 nan 8.190 nan 0.000 0.428 13 R N 2.572 123.099 120.500 0.045 0.000 2.560 13 R HA 0.697 5.031 4.340 -0.010 0.000 0.270 13 R C 0.302 176.613 176.300 0.018 0.000 1.074 13 R CA 0.260 56.375 56.100 0.026 0.000 1.140 13 R CB 1.242 31.548 30.300 0.009 0.000 1.073 13 R HN 0.936 nan 8.270 nan 0.000 0.527 14 A N 0.982 123.808 122.820 0.009 0.000 2.409 14 A HA 0.320 4.634 4.320 -0.010 0.000 0.246 14 A C 1.187 178.774 177.584 0.005 0.000 1.099 14 A CA 0.446 52.489 52.037 0.010 0.000 0.789 14 A CB -0.610 18.393 19.000 0.004 0.000 1.053 14 A HN 1.025 nan 8.150 nan 0.000 0.503 15 G N -0.470 108.333 108.800 0.005 0.000 2.216 15 G HA2 -0.278 3.677 3.960 -0.010 0.000 0.269 15 G HA3 -0.278 3.677 3.960 -0.010 0.000 0.269 15 G C 0.767 175.664 174.900 -0.004 0.000 0.981 15 G CA 1.186 46.286 45.100 -0.000 0.000 0.658 15 G HN 1.060 nan 8.290 nan 0.000 0.539 16 S N -1.251 114.448 115.700 -0.002 0.000 2.477 16 S HA 0.720 5.184 4.470 -0.010 0.000 0.261 16 S C 0.446 175.037 174.600 -0.016 0.000 1.197 16 S CA 0.437 58.633 58.200 -0.008 0.000 1.015 16 S CB 1.411 64.609 63.200 -0.003 0.000 1.077 16 S HN 0.880 nan 8.310 nan 0.000 0.505 17 S N 0.411 116.096 115.700 -0.025 0.000 2.605 17 S HA 0.465 4.929 4.470 -0.010 0.000 0.279 17 S C -0.960 173.607 174.600 -0.054 0.000 1.166 17 S CA -0.746 57.430 58.200 -0.040 0.000 0.975 17 S CB 0.376 63.551 63.200 -0.041 0.000 1.111 17 S HN 0.557 nan 8.310 nan 0.000 0.465 18 V N 2.359 122.227 119.914 -0.077 0.000 2.973 18 V HA 0.738 4.852 4.120 -0.010 0.000 0.314 18 V C -0.069 175.953 176.094 -0.120 0.000 1.066 18 V CA -0.812 61.431 62.300 -0.095 0.000 1.021 18 V CB 1.606 33.354 31.823 -0.124 0.000 1.076 18 V HN 0.808 nan 8.190 nan 0.000 0.462 19 K N 2.323 122.660 120.400 -0.105 0.000 2.613 19 K HA 0.582 4.896 4.320 -0.010 0.000 0.248 19 K C -1.173 175.390 176.600 -0.062 0.000 0.959 19 K CA -0.531 55.695 56.287 -0.102 0.000 0.855 19 K CB 1.631 34.085 32.500 -0.077 0.000 1.143 19 K HN 0.837 nan 8.250 nan 0.000 0.437 20 M N 1.712 121.229 119.600 -0.137 0.000 2.359 20 M HA 0.265 4.739 4.480 -0.010 0.000 0.322 20 M C 0.412 176.727 176.300 0.025 0.000 1.166 20 M CA -0.444 54.812 55.300 -0.073 0.000 1.067 20 M CB 1.776 34.287 32.600 -0.148 0.000 1.523 20 M HN 0.654 nan 8.290 nan 0.000 0.467 21 S N -0.069 115.679 115.700 0.080 0.000 2.726 21 S HA 0.722 5.186 4.470 -0.010 0.000 0.308 21 S C -0.967 173.709 174.600 0.127 0.000 1.115 21 S CA -0.826 57.377 58.200 0.005 0.000 0.965 21 S CB 2.043 65.184 63.200 -0.099 0.000 1.145 21 S HN 0.922 nan 8.310 nan 0.000 0.532 22 c N 1.954 120.555 118.600 0.002 0.000 3.354 22 c HA 0.551 5.115 4.570 -0.010 0.000 0.314 22 c C -0.690 173.340 174.090 -0.100 0.000 1.019 22 c CA -0.574 55.753 56.329 -0.004 0.000 1.293 22 c CB -0.828 41.677 42.510 -0.008 0.000 1.747 22 c HN 1.061 nan 8.230 nan 0.000 0.580 23 K N 3.336 123.668 120.400 -0.114 0.000 2.382 23 K HA 0.551 4.865 4.320 -0.010 0.000 0.286 23 K C 0.137 176.671 176.600 -0.110 0.000 1.062 23 K CA 0.475 56.670 56.287 -0.153 0.000 1.000 23 K CB 0.432 32.863 32.500 -0.116 0.000 0.954 23 K HN 0.772 nan 8.250 nan 0.000 0.470 24 A N 4.153 126.883 122.820 -0.152 0.000 2.260 24 A HA 0.525 4.839 4.320 -0.010 0.000 0.314 24 A C -0.529 176.969 177.584 -0.143 0.000 1.257 24 A CA -0.535 51.460 52.037 -0.070 0.000 0.871 24 A CB 0.475 19.514 19.000 0.065 0.000 1.166 24 A HN 0.848 nan 8.150 nan 0.000 0.522 25 S N 1.242 116.899 115.700 -0.073 0.000 2.715 25 S HA 0.905 5.369 4.470 -0.010 0.000 0.307 25 S C 0.793 175.391 174.600 -0.004 0.000 1.119 25 S CA -0.029 58.118 58.200 -0.088 0.000 0.937 25 S CB 1.541 64.709 63.200 -0.053 0.000 1.150 25 S HN 2.392 nan 8.310 nan 0.000 0.521 26 G N -0.117 108.682 108.800 -0.002 0.000 2.475 26 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.209 26 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.209 26 G C -0.178 174.793 174.900 0.118 0.000 1.127 26 G CA 0.338 45.487 45.100 0.082 0.000 0.681 26 G HN 1.596 nan 8.290 nan 0.000 0.517 27 Y N -0.000 120.252 120.300 -0.079 0.000 2.753 27 Y HA 0.818 5.362 4.550 -0.010 0.000 0.324 27 Y C 0.284 176.158 175.900 -0.043 0.000 1.147 27 Y CA -0.617 57.422 58.100 -0.102 0.000 1.173 27 Y CB 0.396 38.684 38.460 -0.286 0.000 1.361 27 Y HN 0.058 nan 8.280 nan 0.000 0.545 28 T N 3.445 118.005 114.554 0.010 0.000 2.775 28 T HA 0.041 4.385 4.350 -0.010 0.000 0.287 28 T C 0.590 175.221 174.700 -0.115 0.000 0.909 28 T CA -0.021 62.057 62.100 -0.037 0.000 1.081 28 T CB -0.595 68.312 68.868 0.064 0.000 0.891 28 T HN 0.623 nan 8.240 nan 0.000 0.544 29 F N 4.197 123.885 119.950 -0.437 0.000 2.111 29 F HA -0.275 4.245 4.527 -0.010 0.000 0.300 29 F C 2.565 178.342 175.800 -0.039 0.000 1.088 29 F CA 2.377 60.157 58.000 -0.367 0.000 1.243 29 F CB -0.839 38.007 39.000 -0.257 0.000 0.996 29 F HN 0.613 nan 8.300 nan 0.000 0.483 30 T N -2.602 111.899 114.554 -0.089 0.000 3.051 30 T HA -0.096 4.248 4.350 -0.010 0.000 0.269 30 T C 1.741 176.379 174.700 -0.103 0.000 1.127 30 T CA 1.060 63.069 62.100 -0.152 0.000 1.107 30 T CB -0.880 67.974 68.868 -0.023 0.000 0.898 30 T HN 0.410 nan 8.240 nan 0.000 0.517 31 S N -0.999 114.701 115.700 0.001 0.000 2.540 31 S HA 0.292 4.756 4.470 -0.010 0.000 0.218 31 S C -0.468 173.985 174.600 -0.245 0.000 0.977 31 S CA -0.821 57.293 58.200 -0.144 0.000 0.918 31 S CB -0.285 62.694 63.200 -0.368 0.000 0.806 31 S HN 0.522 nan 8.310 nan 0.000 0.496 32 Y N 1.980 122.188 120.300 -0.153 0.000 2.331 32 Y HA 0.692 5.236 4.550 -0.010 0.000 0.334 32 Y C 0.873 176.712 175.900 -0.100 0.000 0.960 32 Y CA -1.496 56.530 58.100 -0.125 0.000 1.130 32 Y CB 0.836 39.172 38.460 -0.207 0.000 1.164 32 Y HN 0.172 nan 8.280 nan 0.000 0.458 33 G N 1.655 110.515 108.800 0.099 0.000 2.554 33 G HA2 0.391 4.345 3.960 -0.010 0.000 0.238 33 G HA3 0.391 4.345 3.960 -0.010 0.000 0.238 33 G C -0.843 174.075 174.900 0.029 0.000 1.259 33 G CA -0.292 44.788 45.100 -0.033 0.000 0.843 33 G HN 0.437 nan 8.290 nan 0.000 0.582 34 V N 3.059 122.874 119.914 -0.165 0.000 2.495 34 V HA 0.351 4.465 4.120 -0.010 0.000 0.298 34 V C -0.049 175.936 176.094 -0.181 0.000 1.031 34 V CA -0.960 61.243 62.300 -0.162 0.000 0.871 34 V CB 1.385 33.118 31.823 -0.149 0.000 0.988 34 V HN 0.787 nan 8.190 nan 0.000 0.432 35 N N 2.622 121.146 118.700 -0.293 0.000 2.362 35 N HA 0.539 5.273 4.740 -0.010 0.000 0.299 35 N C -1.646 173.503 175.510 -0.602 0.000 1.170 35 N CA -0.624 52.267 53.050 -0.264 0.000 0.825 35 N CB 2.502 40.838 38.487 -0.250 0.000 1.299 35 N HN 0.533 nan 8.380 nan 0.000 0.502 36 W N 0.686 121.803 121.300 -0.305 0.000 2.600 36 W HA 0.486 5.140 4.660 -0.009 0.000 0.325 36 W C -0.761 175.598 176.519 -0.268 0.000 1.034 36 W CA -0.573 56.629 57.345 -0.239 0.000 1.226 36 W CB 1.438 30.776 29.460 -0.202 0.000 1.379 36 W HN 0.031 nan 8.180 nan 0.000 0.466 37 V N 3.318 123.254 119.914 0.038 0.000 2.487 37 V HA 0.433 4.547 4.120 -0.010 0.000 0.298 37 V C -0.119 176.076 176.094 0.167 0.000 1.028 37 V CA -1.535 60.831 62.300 0.109 0.000 0.860 37 V CB 1.330 33.254 31.823 0.169 0.000 0.991 37 V HN 0.460 nan 8.190 nan 0.000 0.427 38 K N 3.349 123.758 120.400 0.014 0.000 2.098 38 K HA 0.614 4.928 4.320 -0.010 0.000 0.258 38 K C -0.642 175.952 176.600 -0.011 0.000 0.973 38 K CA -0.620 55.537 56.287 -0.216 0.000 0.898 38 K CB 1.559 33.870 32.500 -0.316 0.000 1.057 38 K HN 0.787 nan 8.250 nan 0.000 0.447 39 Q N 3.613 123.379 119.800 -0.056 0.000 2.589 39 Q HA 0.200 4.534 4.340 -0.010 0.000 0.245 39 Q C -1.136 174.884 176.000 0.033 0.000 0.931 39 Q CA -0.811 55.039 55.803 0.079 0.000 0.730 39 Q CB 0.912 29.796 28.738 0.243 0.000 1.315 39 Q HN 0.489 nan 8.270 nan 0.000 0.469 40 R N 3.308 123.834 120.500 0.044 0.000 2.590 40 R HA 0.215 4.549 4.340 -0.010 0.000 0.274 40 R C -2.294 174.045 176.300 0.065 0.000 1.061 40 R CA -1.566 54.568 56.100 0.056 0.000 1.081 40 R CB 0.347 30.691 30.300 0.073 0.000 0.984 40 R HN 0.512 nan 8.270 nan 0.000 0.448 41 P HA 0.032 nan 4.420 nan 0.000 0.269 41 P C 0.344 177.680 177.300 0.059 0.000 1.252 41 P CA 0.366 63.505 63.100 0.066 0.000 0.780 41 P CB 0.483 32.223 31.700 0.067 0.000 0.829 42 G N 2.318 111.151 108.800 0.056 0.000 2.143 42 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.249 42 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.249 42 G C -0.029 174.899 174.900 0.046 0.000 0.981 42 G CA -0.124 45.003 45.100 0.046 0.000 0.665 42 G HN 0.541 nan 8.290 nan 0.000 0.528 43 Q N -0.312 119.521 119.800 0.055 0.000 2.240 43 Q HA 0.688 5.023 4.340 -0.010 0.000 0.260 43 Q C 1.078 177.116 176.000 0.062 0.000 1.018 43 Q CA 0.236 56.075 55.803 0.060 0.000 0.898 43 Q CB 0.825 29.605 28.738 0.070 0.000 1.301 43 Q HN 0.578 nan 8.270 nan 0.000 0.469 44 G N -0.090 108.750 108.800 0.068 0.000 2.716 44 G HA2 0.275 4.229 3.960 -0.010 0.000 0.251 44 G HA3 0.275 4.229 3.960 -0.010 0.000 0.251 44 G C -0.374 174.581 174.900 0.092 0.000 1.224 44 G CA -0.513 44.629 45.100 0.070 0.000 0.891 44 G HN 0.440 nan 8.290 nan 0.000 0.561 45 L N -0.728 120.553 121.223 0.098 0.000 2.475 45 L HA 0.449 4.783 4.340 -0.010 0.000 0.250 45 L C 0.529 177.514 176.870 0.191 0.000 1.224 45 L CA 0.051 54.980 54.840 0.148 0.000 0.821 45 L CB 0.794 42.947 42.059 0.157 0.000 1.141 45 L HN 0.700 nan 8.230 nan 0.000 0.494 46 E N -0.193 120.146 120.200 0.232 0.000 2.354 46 E HA 0.152 4.496 4.350 -0.010 0.000 0.283 46 E C -2.014 174.771 176.600 0.308 0.000 0.938 46 E CA -0.730 55.830 56.400 0.267 0.000 0.777 46 E CB 1.249 31.092 29.700 0.239 0.000 1.222 46 E HN 0.420 nan 8.360 nan 0.000 0.423 47 W N 6.559 127.955 121.300 0.159 0.000 2.331 47 W HA 0.403 5.057 4.660 -0.011 0.000 0.306 47 W C -0.265 176.315 176.519 0.101 0.000 1.162 47 W CA -0.358 57.058 57.345 0.118 0.000 1.232 47 W CB 0.742 30.306 29.460 0.173 0.000 1.235 47 W HN 0.719 nan 8.180 nan 0.000 0.479 48 I N 4.095 124.320 120.570 -0.575 0.000 2.385 48 I HA 0.337 4.501 4.170 -0.010 0.000 0.244 48 I C 1.430 177.102 176.117 -0.741 0.000 1.089 48 I CA 1.238 62.152 61.300 -0.643 0.000 1.410 48 I CB -0.261 37.381 38.000 -0.597 0.000 1.117 48 I HN 0.540 nan 8.210 nan 0.000 0.429 49 G N -1.726 106.423 108.800 -1.085 0.000 2.451 49 G HA2 0.372 4.326 3.960 -0.010 0.000 0.292 49 G HA3 0.372 4.326 3.960 -0.010 0.000 0.292 49 G C -2.278 172.358 174.900 -0.439 0.000 1.427 49 G CA -0.408 44.131 45.100 -0.936 0.000 0.792 49 G HN -0.094 nan 8.290 nan 0.000 0.498 50 Y N -0.141 120.028 120.300 -0.219 0.000 2.492 50 Y HA 0.826 5.370 4.550 -0.010 0.000 0.346 50 Y C -1.222 174.688 175.900 0.016 0.000 0.997 50 Y CA -1.181 56.975 58.100 0.093 0.000 1.025 50 Y CB 1.957 40.691 38.460 0.458 0.000 1.263 50 Y HN 0.703 nan 8.280 nan 0.000 0.454 51 I N 5.461 125.676 120.570 -0.591 0.000 2.686 51 I HA 0.419 4.583 4.170 -0.010 0.000 0.295 51 I C -1.832 173.839 176.117 -0.744 0.000 1.114 51 I CA -0.869 60.123 61.300 -0.513 0.000 1.038 51 I CB 2.018 39.910 38.000 -0.180 0.000 1.238 51 I HN 0.890 nan 8.210 nan 0.000 0.420 52 N N 6.959 125.362 118.700 -0.494 0.000 2.443 52 N HA 0.484 5.218 4.740 -0.010 0.000 0.269 52 N C -2.289 173.096 175.510 -0.208 0.000 0.985 52 N CA -1.720 51.128 53.050 -0.337 0.000 0.921 52 N CB 1.921 40.316 38.487 -0.153 0.000 1.195 52 N HN 0.257 nan 8.380 nan 0.000 0.492 53 P HA 0.139 nan 4.420 nan 0.000 0.242 53 P C 0.392 177.632 177.300 -0.099 0.000 1.197 53 P CA 0.532 63.496 63.100 -0.226 0.000 0.765 53 P CB 0.375 31.758 31.700 -0.529 0.000 0.936 54 G N -1.436 107.320 108.800 -0.073 0.000 4.000 54 G HA2 0.051 4.005 3.960 -0.010 0.000 0.260 54 G HA3 0.051 4.005 3.960 -0.010 0.000 0.260 54 G C 1.148 176.068 174.900 0.034 0.000 1.047 54 G CA -0.043 45.048 45.100 -0.015 0.000 0.860 54 G HN 0.013 nan 8.290 nan 0.000 0.464 55 K N 0.029 120.480 120.400 0.085 0.000 2.399 55 K HA 0.397 4.711 4.320 -0.010 0.000 0.196 55 K C 1.326 178.030 176.600 0.173 0.000 1.103 55 K CA 0.777 57.183 56.287 0.198 0.000 0.986 55 K CB 0.651 33.342 32.500 0.318 0.000 0.952 55 K HN 0.466 nan 8.250 nan 0.000 0.541 56 G N 0.571 109.421 108.800 0.083 0.000 2.207 56 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.216 56 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.216 56 G C -0.912 173.843 174.900 -0.242 0.000 1.053 56 G CA -0.192 44.849 45.100 -0.098 0.000 0.764 56 G HN 0.137 nan 8.290 nan 0.000 0.495 57 Y N -1.411 118.906 120.300 0.027 0.000 2.425 57 Y HA 0.766 5.311 4.550 -0.010 0.000 0.344 57 Y C 0.158 176.100 175.900 0.071 0.000 0.969 57 Y CA -1.255 56.893 58.100 0.080 0.000 1.052 57 Y CB 1.996 40.542 38.460 0.144 0.000 1.215 57 Y HN 0.143 nan 8.280 nan 0.000 0.451 58 L N 2.259 123.644 121.223 0.271 0.000 2.386 58 L HA 0.721 5.056 4.340 -0.010 0.000 0.271 58 L C -0.413 176.659 176.870 0.337 0.000 0.993 58 L CA -0.324 54.654 54.840 0.230 0.000 0.819 58 L CB 2.334 44.511 42.059 0.197 0.000 1.294 58 L HN 0.591 nan 8.230 nan 0.000 0.414 59 S N 1.572 117.478 115.700 0.343 0.000 2.547 59 S HA 0.782 5.246 4.470 -0.010 0.000 0.281 59 S C -1.602 173.140 174.600 0.236 0.000 1.118 59 S CA -0.371 58.069 58.200 0.399 0.000 0.947 59 S CB 0.668 64.163 63.200 0.492 0.000 1.053 59 S HN 0.323 nan 8.310 nan 0.000 0.482 60 Y N 2.339 122.742 120.300 0.172 0.000 2.485 60 Y HA 0.468 5.012 4.550 -0.010 0.000 0.345 60 Y C 0.454 176.417 175.900 0.105 0.000 0.998 60 Y CA -1.220 56.895 58.100 0.024 0.000 1.059 60 Y CB 0.991 39.483 38.460 0.054 0.000 1.234 60 Y HN 0.723 nan 8.280 nan 0.000 0.461 61 N N 1.913 120.703 118.700 0.150 0.000 2.458 61 N HA -0.083 4.651 4.740 -0.010 0.000 0.258 61 N C 1.063 176.769 175.510 0.328 0.000 1.219 61 N CA 0.530 53.795 53.050 0.358 0.000 0.902 61 N CB 0.722 39.452 38.487 0.405 0.000 1.076 61 N HN 0.886 nan 8.380 nan 0.000 0.455 62 E N 2.815 123.171 120.200 0.261 0.000 2.077 62 E HA -0.253 4.091 4.350 -0.010 0.000 0.193 62 E C 1.001 177.652 176.600 0.084 0.000 0.989 62 E CA 1.315 57.810 56.400 0.159 0.000 0.800 62 E CB 0.085 29.861 29.700 0.126 0.000 0.746 62 E HN 0.786 nan 8.360 nan 0.000 0.452 63 K N -0.992 119.432 120.400 0.039 0.000 2.439 63 K HA -0.079 4.236 4.320 -0.010 0.000 0.197 63 K C 1.287 177.671 176.600 -0.359 0.000 1.041 63 K CA 0.937 57.127 56.287 -0.162 0.000 0.970 63 K CB -0.060 32.293 32.500 -0.245 0.000 0.773 63 K HN 0.059 nan 8.250 nan 0.000 0.479 64 F N 1.268 121.269 119.950 0.084 0.000 2.731 64 F HA 0.242 4.763 4.527 -0.010 0.000 0.298 64 F C 1.865 177.695 175.800 0.050 0.000 1.106 64 F CA -0.138 57.911 58.000 0.081 0.000 1.329 64 F CB 0.330 39.392 39.000 0.104 0.000 1.100 64 F HN -0.172 nan 8.300 nan 0.000 0.592 65 K N 0.583 121.058 120.400 0.125 0.000 2.127 65 K HA -0.159 4.155 4.320 -0.010 0.000 0.208 65 K C 2.333 178.865 176.600 -0.114 0.000 1.047 65 K CA 1.303 57.524 56.287 -0.111 0.000 0.927 65 K CB -1.095 31.335 32.500 -0.116 0.000 0.716 65 K HN 0.405 nan 8.250 nan 0.000 0.450 66 G N 2.156 110.930 108.800 -0.043 0.000 2.491 66 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.218 66 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.218 66 G C 1.298 176.186 174.900 -0.019 0.000 1.180 66 G CA 1.442 46.518 45.100 -0.040 0.000 0.774 66 G HN 0.491 nan 8.290 nan 0.000 0.562 67 K N -0.250 120.168 120.400 0.031 0.000 2.399 67 K HA 0.259 4.573 4.320 -0.010 0.000 0.204 67 K C -0.447 176.192 176.600 0.064 0.000 1.023 67 K CA -0.014 56.303 56.287 0.050 0.000 1.127 67 K CB 0.534 33.081 32.500 0.079 0.000 0.856 67 K HN 0.133 nan 8.250 nan 0.000 0.514 68 T N 0.822 115.422 114.554 0.075 0.000 2.876 68 T HA 0.319 4.663 4.350 -0.010 0.000 0.289 68 T C -0.973 173.800 174.700 0.121 0.000 1.014 68 T CA -0.618 61.542 62.100 0.100 0.000 0.986 68 T CB 2.016 71.014 68.868 0.216 0.000 1.021 68 T HN -0.014 nan 8.240 nan 0.000 0.458 69 T N 3.842 118.443 114.554 0.078 0.000 2.930 69 T HA 0.400 4.744 4.350 -0.010 0.000 0.313 69 T C -0.869 173.858 174.700 0.046 0.000 1.019 69 T CA -0.701 61.465 62.100 0.110 0.000 1.004 69 T CB 0.420 69.296 68.868 0.015 0.000 0.987 69 T HN 0.165 nan 8.240 nan 0.000 0.456 70 L N 3.634 124.922 121.223 0.108 0.000 2.265 70 L HA 0.707 5.041 4.340 -0.010 0.000 0.288 70 L C 0.799 177.707 176.870 0.063 0.000 1.058 70 L CA -0.063 54.755 54.840 -0.036 0.000 0.809 70 L CB 0.620 42.601 42.059 -0.131 0.000 1.179 70 L HN 0.735 nan 8.230 nan 0.000 0.429 71 T N 2.318 116.926 114.554 0.089 0.000 2.864 71 T HA 0.866 5.210 4.350 -0.010 0.000 0.289 71 T C -1.251 173.595 174.700 0.243 0.000 1.082 71 T CA -0.509 61.674 62.100 0.137 0.000 1.009 71 T CB 1.849 70.772 68.868 0.091 0.000 1.234 71 T HN 0.228 nan 8.240 nan 0.000 0.526 72 V N 1.743 121.813 119.914 0.259 0.000 2.969 72 V HA 0.485 4.600 4.120 -0.010 0.000 0.304 72 V C -1.576 174.689 176.094 0.286 0.000 1.192 72 V CA -0.787 61.702 62.300 0.315 0.000 0.962 72 V CB 2.207 34.202 31.823 0.285 0.000 1.045 72 V HN 1.034 nan 8.190 nan 0.000 0.428 73 D N 3.721 124.264 120.400 0.237 0.000 2.485 73 D HA 0.286 4.920 4.640 -0.010 0.000 0.256 73 D C 1.149 177.472 176.300 0.039 0.000 1.141 73 D CA -0.421 53.668 54.000 0.148 0.000 0.942 73 D CB 0.721 41.639 40.800 0.197 0.000 1.003 73 D HN 0.429 nan 8.370 nan 0.000 0.507 74 R N 0.587 121.171 120.500 0.140 0.000 2.276 74 R HA -0.145 4.189 4.340 -0.010 0.000 0.243 74 R C 1.734 178.066 176.300 0.054 0.000 1.161 74 R CA 1.690 57.907 56.100 0.194 0.000 1.007 74 R CB 0.197 30.610 30.300 0.189 0.000 0.867 74 R HN 0.360 nan 8.270 nan 0.000 0.472 75 S N -2.492 113.197 115.700 -0.018 0.000 2.503 75 S HA 0.123 4.587 4.470 -0.010 0.000 0.215 75 S C 1.399 175.938 174.600 -0.102 0.000 1.003 75 S CA -0.068 58.105 58.200 -0.044 0.000 0.910 75 S CB 0.875 64.066 63.200 -0.016 0.000 0.790 75 S HN -0.024 nan 8.310 nan 0.000 0.514 76 S N 1.080 116.684 115.700 -0.160 0.000 2.593 76 S HA 0.372 4.836 4.470 -0.010 0.000 0.236 76 S C 0.356 174.728 174.600 -0.379 0.000 0.991 76 S CA 0.014 58.094 58.200 -0.200 0.000 0.963 76 S CB -0.095 63.028 63.200 -0.128 0.000 0.865 76 S HN 0.477 nan 8.310 nan 0.000 0.488 77 S N 1.735 117.054 115.700 -0.634 0.000 3.419 77 S HA -0.146 4.318 4.470 -0.010 0.000 0.350 77 S C 0.312 174.117 174.600 -1.324 0.000 1.128 77 S CA 1.016 58.445 58.200 -1.284 0.000 0.999 77 S CB -1.623 61.173 63.200 -0.673 0.000 0.923 77 S HN 0.616 nan 8.310 nan 0.000 0.522 78 T N 1.508 115.521 114.554 -0.903 0.000 2.907 78 T HA 0.721 5.065 4.350 -0.010 0.000 0.284 78 T C 0.103 174.558 174.700 -0.407 0.000 1.004 78 T CA 0.046 61.788 62.100 -0.598 0.000 1.063 78 T CB 1.832 70.366 68.868 -0.556 0.000 0.992 78 T HN 0.512 nan 8.240 nan 0.000 0.483 79 A N 2.211 124.900 122.820 -0.219 0.000 2.371 79 A HA 0.783 5.098 4.320 -0.010 0.000 0.311 79 A C -1.588 175.973 177.584 -0.039 0.000 1.068 79 A CA -0.777 51.312 52.037 0.087 0.000 0.744 79 A CB 0.782 20.024 19.000 0.403 0.000 1.239 79 A HN 0.775 nan 8.150 nan 0.000 0.435 80 Y N 0.480 120.857 120.300 0.128 0.000 2.549 80 Y HA 0.746 5.290 4.550 -0.009 0.000 0.339 80 Y C 0.177 175.855 175.900 -0.370 0.000 1.053 80 Y CA -1.041 57.010 58.100 -0.082 0.000 1.105 80 Y CB 2.098 40.509 38.460 -0.081 0.000 1.258 80 Y HN 0.654 nan 8.280 nan 0.000 0.478 81 M N 2.561 121.867 119.600 -0.490 0.000 2.090 81 M HA 0.284 4.759 4.480 -0.010 0.000 0.277 81 M C -1.745 174.308 176.300 -0.410 0.000 0.935 81 M CA -0.610 54.265 55.300 -0.707 0.000 0.966 81 M CB 1.361 33.051 32.600 -1.516 0.000 1.635 81 M HN 0.627 nan 8.290 nan 0.000 0.446 82 Q N 4.725 124.382 119.800 -0.240 0.000 2.314 82 Q HA 0.404 4.738 4.340 -0.010 0.000 0.257 82 Q C -1.627 174.284 176.000 -0.148 0.000 0.975 82 Q CA 0.026 55.729 55.803 -0.166 0.000 0.933 82 Q CB 1.110 29.783 28.738 -0.108 0.000 1.195 82 Q HN 0.822 nan 8.270 nan 0.000 0.426 83 L N 5.713 126.841 121.223 -0.160 0.000 2.280 83 L HA 0.458 4.792 4.340 -0.010 0.000 0.287 83 L C 0.242 177.073 176.870 -0.064 0.000 1.023 83 L CA -0.454 54.320 54.840 -0.109 0.000 0.819 83 L CB 0.898 42.856 42.059 -0.169 0.000 1.212 83 L HN 0.490 nan 8.230 nan 0.000 0.420 84 R N 1.410 121.893 120.500 -0.028 0.000 2.758 84 R HA 0.596 4.930 4.340 -0.010 0.000 0.265 84 R C -0.163 176.134 176.300 -0.004 0.000 1.016 84 R CA -0.678 55.409 56.100 -0.022 0.000 1.040 84 R CB 1.267 31.551 30.300 -0.026 0.000 1.152 84 R HN 0.475 nan 8.270 nan 0.000 0.503 85 S N 0.086 115.781 115.700 -0.008 0.000 3.608 85 S HA -0.128 4.336 4.470 -0.010 0.000 0.382 85 S C -0.244 174.362 174.600 0.011 0.000 0.945 85 S CA 0.145 58.344 58.200 -0.001 0.000 1.256 85 S CB -1.236 61.963 63.200 -0.002 0.000 0.913 85 S HN 0.476 nan 8.310 nan 0.000 0.518 86 L N 2.758 123.987 121.223 0.011 0.000 2.530 86 L HA 0.237 4.571 4.340 -0.010 0.000 0.273 86 L C 1.267 178.157 176.870 0.033 0.000 1.141 86 L CA 1.085 55.940 54.840 0.025 0.000 0.905 86 L CB -0.059 42.010 42.059 0.016 0.000 1.202 86 L HN 0.551 nan 8.230 nan 0.000 0.473 87 T N -0.077 114.505 114.554 0.047 0.000 2.888 87 T HA 0.281 4.625 4.350 -0.010 0.000 0.283 87 T C 1.377 176.112 174.700 0.058 0.000 1.013 87 T CA -0.043 62.083 62.100 0.044 0.000 0.938 87 T CB 0.775 69.667 68.868 0.040 0.000 1.298 87 T HN 0.549 nan 8.240 nan 0.000 0.580 88 S N 0.161 115.891 115.700 0.051 0.000 2.356 88 S HA -0.151 4.313 4.470 -0.010 0.000 0.223 88 S C 1.763 176.410 174.600 0.078 0.000 1.032 88 S CA 1.292 59.527 58.200 0.059 0.000 1.005 88 S CB -0.799 62.426 63.200 0.041 0.000 0.867 88 S HN 0.637 nan 8.310 nan 0.000 0.449 89 E N 1.507 121.753 120.200 0.076 0.000 2.401 89 E HA -0.063 4.281 4.350 -0.010 0.000 0.199 89 E C 0.866 177.546 176.600 0.134 0.000 1.023 89 E CA 0.981 57.436 56.400 0.091 0.000 0.859 89 E CB -0.275 29.470 29.700 0.075 0.000 0.780 89 E HN 0.574 nan 8.360 nan 0.000 0.523 90 D N -0.343 120.147 120.400 0.151 0.000 2.355 90 D HA 0.035 4.669 4.640 -0.010 0.000 0.218 90 D C -0.087 176.369 176.300 0.260 0.000 1.004 90 D CA 0.342 54.477 54.000 0.224 0.000 0.880 90 D CB -0.047 40.866 40.800 0.189 0.000 0.911 90 D HN 0.107 nan 8.370 nan 0.000 0.528 91 A N 0.412 123.345 122.820 0.187 0.000 2.438 91 A HA 0.577 4.891 4.320 -0.010 0.000 0.280 91 A C 0.479 178.158 177.584 0.158 0.000 1.160 91 A CA 0.325 52.470 52.037 0.181 0.000 0.821 91 A CB 0.144 19.228 19.000 0.140 0.000 1.101 91 A HN 0.191 nan 8.150 nan 0.000 0.515 92 A N 2.164 125.089 122.820 0.174 0.000 5.519 92 A HA 0.772 5.086 4.320 -0.010 0.000 0.158 92 A C -1.116 176.463 177.584 -0.009 0.000 0.860 92 A CA 0.062 52.119 52.037 0.034 0.000 1.134 92 A CB 0.366 19.294 19.000 -0.121 0.000 2.248 92 A HN 1.367 nan 8.150 nan 0.000 1.056 93 V N -0.004 119.792 119.914 -0.196 0.000 2.777 93 V HA 0.529 4.643 4.120 -0.010 0.000 0.306 93 V C -2.063 173.787 176.094 -0.406 0.000 1.112 93 V CA -0.281 61.909 62.300 -0.184 0.000 0.917 93 V CB 1.627 33.355 31.823 -0.159 0.000 1.018 93 V HN 0.658 nan 8.190 nan 0.000 0.426 94 Y N 4.107 124.274 120.300 -0.221 0.000 2.338 94 Y HA 0.668 5.212 4.550 -0.009 0.000 0.328 94 Y C -0.419 175.399 175.900 -0.137 0.000 0.965 94 Y CA -0.793 57.279 58.100 -0.047 0.000 1.208 94 Y CB 1.364 39.883 38.460 0.098 0.000 1.132 94 Y HN 0.513 nan 8.280 nan 0.000 0.469 95 F N 2.654 122.728 119.950 0.207 0.000 2.408 95 F HA 0.492 5.014 4.527 -0.010 0.000 0.344 95 F C 0.630 176.304 175.800 -0.210 0.000 1.112 95 F CA -1.278 56.779 58.000 0.096 0.000 1.096 95 F CB 0.552 39.713 39.000 0.268 0.000 1.129 95 F HN 0.457 nan 8.300 nan 0.000 0.486 96 c N 1.133 119.511 118.600 -0.370 0.000 2.362 96 c HA 0.959 5.523 4.570 -0.010 0.000 0.363 96 c C 0.054 173.805 174.090 -0.564 0.000 1.220 96 c CA -0.906 54.877 56.329 -0.911 0.000 2.379 96 c CB 0.466 42.157 42.510 -1.366 0.000 2.351 96 c HN 1.070 nan 8.230 nan 0.000 0.582 97 A N 1.745 124.153 122.820 -0.685 0.000 2.466 97 A HA 0.619 4.933 4.320 -0.010 0.000 0.284 97 A C -0.356 176.965 177.584 -0.437 0.000 1.049 97 A CA -0.416 51.192 52.037 -0.715 0.000 0.760 97 A CB 0.721 18.889 19.000 -1.387 0.000 1.274 97 A HN 0.912 nan 8.150 nan 0.000 0.412 98 R N 2.408 122.778 120.500 -0.215 0.000 2.370 98 R HA 0.288 4.623 4.340 -0.010 0.000 0.309 98 R C -0.178 176.169 176.300 0.077 0.000 1.059 98 R CA 0.301 56.371 56.100 -0.051 0.000 0.981 98 R CB 0.410 30.672 30.300 -0.063 0.000 0.972 98 R HN 0.713 nan 8.270 nan 0.000 0.437 99 S N 3.752 119.581 115.700 0.214 0.000 2.593 99 S HA 0.132 4.596 4.470 -0.010 0.000 0.269 99 S C -0.217 174.565 174.600 0.304 0.000 1.334 99 S CA -0.431 57.990 58.200 0.369 0.000 1.015 99 S CB 0.380 63.953 63.200 0.621 0.000 0.912 99 S HN 0.441 nan 8.310 nan 0.000 0.541 100 F N 1.870 121.795 119.950 -0.041 0.000 2.370 100 F HA 0.310 4.832 4.527 -0.009 0.000 0.324 100 F C -0.038 175.715 175.800 -0.078 0.000 1.116 100 F CA -1.190 56.764 58.000 -0.077 0.000 1.123 100 F CB 0.303 38.983 39.000 -0.533 0.000 1.238 100 F HN 0.515 nan 8.300 nan 0.000 0.536 101 Y N 4.419 123.639 120.300 -1.801 0.000 2.643 101 Y HA 0.324 4.868 4.550 -0.010 0.000 0.353 101 Y C 0.449 175.695 175.900 -1.090 0.000 1.257 101 Y CA -0.072 57.054 58.100 -1.622 0.000 1.779 101 Y CB -0.167 37.347 38.460 -1.576 0.000 1.495 101 Y HN 0.662 nan 8.280 nan 0.000 0.466 102 G N 1.642 110.115 108.800 -0.546 0.000 3.038 102 G HA2 0.495 4.449 3.960 -0.010 0.000 0.168 102 G HA3 0.495 4.449 3.960 -0.010 0.000 0.168 102 G C 0.188 174.905 174.900 -0.307 0.000 1.559 102 G CA 0.312 45.154 45.100 -0.430 0.000 0.990 102 G HN 0.821 nan 8.290 nan 0.000 0.765 103 G N -1.006 107.611 108.800 -0.305 0.000 2.899 103 G HA2 0.495 4.449 3.960 -0.010 0.000 0.137 103 G HA3 0.495 4.449 3.960 -0.010 0.000 0.137 103 G C -1.475 173.035 174.900 -0.650 0.000 1.198 103 G CA 0.804 45.691 45.100 -0.356 0.000 1.126 103 G HN 1.226 nan 8.290 nan 0.000 0.589 104 S N 0.637 115.922 115.700 -0.692 0.000 2.481 104 S HA 0.579 5.043 4.470 -0.010 0.000 0.262 104 S C -1.103 173.193 174.600 -0.508 0.000 1.061 104 S CA -0.540 57.059 58.200 -1.002 0.000 1.039 104 S CB 1.872 64.212 63.200 -1.433 0.000 1.170 104 S HN 0.751 nan 8.310 nan 0.000 0.437 105 D N 1.160 121.374 120.400 -0.309 0.000 4.323 105 D HA 0.136 4.770 4.640 -0.010 0.000 0.190 105 D C -0.683 175.576 176.300 -0.067 0.000 1.712 105 D CA -0.434 53.475 54.000 -0.152 0.000 1.214 105 D CB -0.018 40.696 40.800 -0.143 0.000 1.997 105 D HN 0.430 nan 8.370 nan 0.000 0.507 106 L N 1.474 122.667 121.223 -0.050 0.000 2.400 106 L HA 0.560 4.895 4.340 -0.010 0.000 0.262 106 L C 1.311 178.179 176.870 -0.003 0.000 1.309 106 L CA 0.531 55.356 54.840 -0.025 0.000 1.186 106 L CB -1.497 40.547 42.059 -0.026 0.000 1.375 106 L HN 0.612 nan 8.230 nan 0.000 0.433 107 A N 2.937 125.778 122.820 0.034 0.000 5.023 107 A HA -0.379 3.935 4.320 -0.010 0.000 0.346 107 A C 1.596 179.286 177.584 0.178 0.000 1.724 107 A CA 3.173 55.294 52.037 0.139 0.000 0.700 107 A CB -1.589 17.446 19.000 0.058 0.000 1.464 107 A HN 1.319 nan 8.150 nan 0.000 0.404 108 V N -2.836 117.132 119.914 0.090 0.000 2.251 108 V HA -0.214 3.900 4.120 -0.010 0.000 0.115 108 V C 0.085 176.223 176.094 0.075 0.000 0.461 108 V CA 2.961 65.278 62.300 0.029 0.000 1.330 108 V CB -2.847 28.911 31.823 -0.109 0.000 1.560 108 V HN 2.582 nan 8.190 nan 0.000 0.964 109 Y N -2.280 117.919 120.300 -0.167 0.000 2.677 109 Y HA 0.746 5.291 4.550 -0.009 0.000 0.334 109 Y C -1.079 174.646 175.900 -0.291 0.000 1.196 109 Y CA -2.344 55.560 58.100 -0.326 0.000 1.059 109 Y CB 0.737 39.056 38.460 -0.234 0.000 1.315 109 Y HN 0.484 nan 8.280 nan 0.000 0.455 110 Y N -0.825 119.401 120.300 -0.123 0.000 2.641 110 Y HA 0.722 5.266 4.550 -0.009 0.000 0.333 110 Y C -2.017 173.824 175.900 -0.098 0.000 1.174 110 Y CA -2.653 55.212 58.100 -0.393 0.000 1.057 110 Y CB 0.736 39.073 38.460 -0.205 0.000 1.322 110 Y HN 0.400 nan 8.280 nan 0.000 0.457 111 F N 2.784 122.831 119.950 0.162 0.000 2.462 111 F HA 0.235 4.756 4.527 -0.011 0.000 0.354 111 F C 0.733 176.712 175.800 0.299 0.000 1.192 111 F CA -1.559 56.480 58.000 0.065 0.000 1.173 111 F CB 0.145 39.065 39.000 -0.133 0.000 1.402 111 F HN 0.644 nan 8.300 nan 0.000 0.595 112 D N -0.619 120.035 120.400 0.423 0.000 2.336 112 D HA 0.069 4.703 4.640 -0.010 0.000 0.228 112 D C -0.059 176.422 176.300 0.302 0.000 1.120 112 D CA -0.011 54.227 54.000 0.397 0.000 0.839 112 D CB 0.447 41.498 40.800 0.418 0.000 0.932 112 D HN 0.218 nan 8.370 nan 0.000 0.509 113 S N -0.181 115.700 115.700 0.301 0.000 2.333 113 S HA 0.296 4.760 4.470 -0.010 0.000 0.250 113 S C -1.854 172.867 174.600 0.202 0.000 0.959 113 S CA -0.832 57.513 58.200 0.242 0.000 1.037 113 S CB -0.307 62.950 63.200 0.095 0.000 1.215 113 S HN 0.155 nan 8.310 nan 0.000 0.410 114 W N 2.362 123.690 121.300 0.047 0.000 2.436 114 W HA 0.712 5.370 4.660 -0.004 0.000 0.347 114 W C 0.999 177.563 176.519 0.076 0.000 1.136 114 W CA -0.264 57.109 57.345 0.047 0.000 1.286 114 W CB 0.488 29.959 29.460 0.018 0.000 1.253 114 W HN 0.715 nan 8.180 nan 0.000 0.617 115 G N 0.809 109.784 108.800 0.290 0.000 2.562 115 G HA2 0.204 4.159 3.960 -0.010 0.000 0.275 115 G HA3 0.204 4.159 3.960 -0.010 0.000 0.275 115 G C 0.558 175.638 174.900 0.301 0.000 1.196 115 G CA -0.499 44.722 45.100 0.201 0.000 0.908 115 G HN 0.506 nan 8.290 nan 0.000 0.524 116 Q N -0.202 119.703 119.800 0.175 0.000 2.369 116 Q HA 0.171 4.505 4.340 -0.010 0.000 0.206 116 Q C 1.012 177.079 176.000 0.112 0.000 0.963 116 Q CA 0.852 56.752 55.803 0.162 0.000 0.894 116 Q CB -0.399 28.391 28.738 0.088 0.000 0.965 116 Q HN 1.637 nan 8.270 nan 0.000 0.475 117 G N 0.188 108.970 108.800 -0.030 0.000 2.697 117 G HA2 -0.069 3.885 3.960 -0.010 0.000 0.686 117 G HA3 -0.069 3.885 3.960 -0.010 0.000 0.686 117 G C -0.947 173.837 174.900 -0.194 0.000 1.179 117 G CA -0.376 44.466 45.100 -0.430 0.000 0.765 117 G HN 0.124 nan 8.290 nan 0.000 0.649 118 T N 2.002 116.462 114.554 -0.156 0.000 2.879 118 T HA 0.707 5.051 4.350 -0.010 0.000 0.290 118 T C 0.313 175.048 174.700 0.059 0.000 0.993 118 T CA -0.042 62.057 62.100 -0.001 0.000 0.975 118 T CB 1.644 70.553 68.868 0.068 0.000 0.981 118 T HN 0.875 nan 8.240 nan 0.000 0.439 119 T N 3.174 117.754 114.554 0.043 0.000 2.909 119 T HA 0.685 5.029 4.350 -0.010 0.000 0.286 119 T C -0.453 174.309 174.700 0.103 0.000 1.002 119 T CA -0.708 61.437 62.100 0.076 0.000 1.074 119 T CB 0.905 69.798 68.868 0.042 0.000 0.984 119 T HN 0.495 nan 8.240 nan 0.000 0.495 120 L N 2.097 123.407 121.223 0.144 0.000 2.620 120 L HA 0.401 4.736 4.340 -0.010 0.000 0.261 120 L C -0.730 176.226 176.870 0.144 0.000 0.978 120 L CA -0.281 54.636 54.840 0.129 0.000 0.897 120 L CB 1.444 43.577 42.059 0.123 0.000 1.207 120 L HN 0.663 nan 8.230 nan 0.000 0.425 121 T N 3.412 118.040 114.554 0.123 0.000 2.806 121 T HA 0.566 4.910 4.350 -0.010 0.000 0.290 121 T C -0.306 174.483 174.700 0.149 0.000 0.966 121 T CA -0.415 61.773 62.100 0.147 0.000 1.060 121 T CB 1.667 70.634 68.868 0.165 0.000 0.927 121 T HN 0.290 nan 8.240 nan 0.000 0.485 122 V N 3.085 123.085 119.914 0.143 0.000 2.349 122 V HA 0.580 4.694 4.120 -0.010 0.000 0.284 122 V C -0.117 176.045 176.094 0.113 0.000 1.014 122 V CA -0.479 61.891 62.300 0.117 0.000 0.826 122 V CB 1.353 33.230 31.823 0.090 0.000 1.009 122 V HN 0.948 nan 8.190 nan 0.000 0.431 123 S N 2.443 118.216 115.700 0.121 0.000 2.575 123 S HA 0.409 4.873 4.470 -0.010 0.000 0.278 123 S C -0.041 174.539 174.600 -0.033 0.000 1.139 123 S CA -0.409 57.828 58.200 0.061 0.000 0.954 123 S CB 2.007 65.286 63.200 0.131 0.000 1.054 123 S HN 0.595 nan 8.310 nan 0.000 0.483 124 S N 2.720 118.376 115.700 -0.073 0.000 3.700 124 S HA 0.626 5.090 4.470 -0.010 0.000 0.192 124 S C -0.364 174.129 174.600 -0.178 0.000 1.430 124 S CA -0.386 57.753 58.200 -0.101 0.000 0.999 124 S CB -0.025 63.138 63.200 -0.062 0.000 1.411 124 S HN 0.787 nan 8.310 nan 0.000 0.491 125 A N 3.110 125.730 122.820 -0.333 0.000 2.465 125 A HA 0.557 4.871 4.320 -0.010 0.000 0.292 125 A C -0.270 176.877 177.584 -0.730 0.000 1.041 125 A CA -1.044 50.712 52.037 -0.469 0.000 0.718 125 A CB 1.130 19.818 19.000 -0.521 0.000 1.266 125 A HN 0.423 nan 8.150 nan 0.000 0.403 126 K N 1.326 121.498 120.400 -0.379 0.000 2.138 126 K HA 0.340 4.654 4.320 -0.010 0.000 0.251 126 K C -0.526 176.025 176.600 -0.081 0.000 1.015 126 K CA 0.009 56.166 56.287 -0.218 0.000 0.917 126 K CB 0.339 32.792 32.500 -0.078 0.000 1.021 126 K HN 0.457 nan 8.250 nan 0.000 0.485 127 T N 2.875 117.509 114.554 0.133 0.000 2.734 127 T HA 0.026 4.370 4.350 -0.010 0.000 0.269 127 T C -0.449 174.388 174.700 0.229 0.000 0.964 127 T CA 0.448 62.733 62.100 0.310 0.000 1.226 127 T CB -0.373 68.638 68.868 0.240 0.000 0.910 127 T HN 0.476 nan 8.240 nan 0.000 0.534 128 T N 7.180 121.919 114.554 0.309 0.000 2.859 128 T HA 0.493 4.837 4.350 -0.010 0.000 0.281 128 T C -2.394 172.502 174.700 0.327 0.000 1.005 128 T CA -1.468 60.777 62.100 0.241 0.000 1.025 128 T CB 1.675 70.662 68.868 0.198 0.000 0.977 128 T HN 0.226 nan 8.240 nan 0.000 0.458 129 P HA 0.428 nan 4.420 nan 0.000 0.287 129 P C -2.521 174.883 177.300 0.174 0.000 1.270 129 P CA -2.024 61.230 63.100 0.257 0.000 0.844 129 P CB 0.172 31.962 31.700 0.150 0.000 1.068 130 P HA 0.128 nan 4.420 nan 0.000 0.274 130 P C -0.764 176.504 177.300 -0.054 0.000 1.246 130 P CA -0.058 63.045 63.100 0.005 0.000 0.795 130 P CB 0.550 32.127 31.700 -0.205 0.000 1.006 131 S N 0.398 116.028 115.700 -0.117 0.000 2.542 131 S HA 0.231 4.695 4.470 -0.010 0.000 0.245 131 S C -0.162 174.117 174.600 -0.536 0.000 1.325 131 S CA -0.575 57.431 58.200 -0.323 0.000 1.176 131 S CB 0.158 63.139 63.200 -0.366 0.000 1.045 131 S HN 0.170 nan 8.310 nan 0.000 0.481 132 V N 5.266 124.952 119.914 -0.380 0.000 2.341 132 V HA 0.150 4.264 4.120 -0.010 0.000 0.248 132 V C -0.632 175.321 176.094 -0.235 0.000 1.107 132 V CA -0.168 61.970 62.300 -0.269 0.000 1.069 132 V CB -1.274 30.449 31.823 -0.167 0.000 1.177 132 V HN 0.622 nan 8.190 nan 0.000 0.492 133 Y N 5.479 125.793 120.300 0.023 0.000 2.304 133 Y HA 0.396 4.940 4.550 -0.010 0.000 0.328 133 Y C -1.969 173.956 175.900 0.043 0.000 1.123 133 Y CA -3.207 54.913 58.100 0.034 0.000 1.218 133 Y CB 0.640 39.125 38.460 0.041 0.000 1.207 133 Y HN 0.426 nan 8.280 nan 0.000 0.495 134 P HA 0.219 nan 4.420 nan 0.000 0.282 134 P C -1.054 176.334 177.300 0.147 0.000 1.274 134 P CA -0.007 63.197 63.100 0.173 0.000 0.770 134 P CB 0.464 32.255 31.700 0.151 0.000 0.867 135 L N 3.332 124.635 121.223 0.134 0.000 2.295 135 L HA 0.716 5.050 4.340 -0.010 0.000 0.281 135 L C 0.226 177.125 176.870 0.049 0.000 1.018 135 L CA -0.435 54.453 54.840 0.080 0.000 0.841 135 L CB 1.221 43.323 42.059 0.071 0.000 1.218 135 L HN 0.305 nan 8.230 nan 0.000 0.424 136 A N 3.725 126.574 122.820 0.047 0.000 2.401 136 A HA 0.903 5.217 4.320 -0.010 0.000 0.310 136 A C -2.444 175.170 177.584 0.049 0.000 1.075 136 A CA -1.595 50.456 52.037 0.025 0.000 0.746 136 A CB 0.615 19.703 19.000 0.147 0.000 1.277 136 A HN 0.518 nan 8.150 nan 0.000 0.425 137 P HA 0.094 nan 4.420 nan 0.000 0.262 137 P C 0.679 178.025 177.300 0.076 0.000 1.151 137 P CA 1.072 64.210 63.100 0.063 0.000 0.757 137 P CB 0.303 32.087 31.700 0.141 0.000 0.754 138 G N 2.294 111.120 108.800 0.044 0.000 2.391 138 G HA2 0.189 4.143 3.960 -0.010 0.000 0.234 138 G HA3 0.189 4.143 3.960 -0.010 0.000 0.234 138 G C 0.343 175.271 174.900 0.047 0.000 1.284 138 G CA -0.568 44.554 45.100 0.037 0.000 0.873 138 G HN 0.889 nan 8.290 nan 0.000 0.549 139 C N 1.714 121.038 119.300 0.040 0.000 2.593 139 C HA 0.703 5.157 4.460 -0.010 0.000 0.409 139 C C 1.514 176.522 174.990 0.029 0.000 1.304 139 C CA -0.007 59.034 59.018 0.039 0.000 2.007 139 C CB 0.032 27.791 27.740 0.032 0.000 2.614 139 C HN 2.272 nan 8.230 nan 0.000 0.585 140 G N 3.446 112.264 108.800 0.031 0.000 2.198 140 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.257 140 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.257 140 G C -0.620 174.296 174.900 0.027 0.000 1.042 140 G CA 0.470 45.585 45.100 0.025 0.000 0.791 140 G HN 0.980 nan 8.290 nan 0.000 0.502 141 D N 0.974 121.395 120.400 0.036 0.000 2.493 141 D HA 0.437 5.071 4.640 -0.010 0.000 0.235 141 D C 1.099 177.422 176.300 0.038 0.000 1.117 141 D CA 0.042 54.062 54.000 0.033 0.000 0.930 141 D CB 0.337 41.157 40.800 0.033 0.000 1.010 141 D HN 0.143 nan 8.370 nan 0.000 0.514 142 T N 1.480 116.051 114.554 0.029 0.000 2.473 142 T HA -0.186 4.158 4.350 -0.010 0.000 0.215 142 T C 0.617 175.336 174.700 0.030 0.000 1.059 142 T CA 0.586 62.702 62.100 0.027 0.000 3.938 142 T CB -1.862 67.017 68.868 0.019 0.000 0.550 142 T HN 0.624 nan 8.240 nan 0.000 0.198 143 T N -0.518 114.061 114.554 0.042 0.000 2.473 143 T HA -0.133 4.211 4.350 -0.010 0.000 0.503 143 T C 0.930 175.656 174.700 0.044 0.000 0.806 143 T CA -0.013 62.117 62.100 0.050 0.000 2.696 143 T CB -1.559 67.333 68.868 0.041 0.000 1.618 143 T HN 0.862 nan 8.240 nan 0.000 0.428 144 G N 1.973 110.801 108.800 0.048 0.000 2.590 144 G HA2 0.408 4.362 3.960 -0.010 0.000 0.276 144 G HA3 0.408 4.362 3.960 -0.010 0.000 0.276 144 G C 1.084 176.007 174.900 0.037 0.000 1.337 144 G CA -0.232 44.890 45.100 0.036 0.000 1.030 144 G HN 1.534 nan 8.290 nan 0.000 0.534 145 S N -2.048 113.669 115.700 0.028 0.000 2.535 145 S HA 0.340 4.804 4.470 -0.010 0.000 0.214 145 S C 0.731 175.348 174.600 0.028 0.000 0.980 145 S CA 0.544 58.760 58.200 0.027 0.000 0.907 145 S CB -0.149 63.062 63.200 0.018 0.000 0.790 145 S HN 1.384 nan 8.310 nan 0.000 0.510 146 S N -0.217 115.500 115.700 0.028 0.000 2.565 146 S HA 0.707 5.171 4.470 -0.010 0.000 0.269 146 S C -1.355 173.254 174.600 0.016 0.000 1.153 146 S CA -0.827 57.386 58.200 0.022 0.000 0.835 146 S CB 1.591 64.794 63.200 0.004 0.000 1.122 146 S HN 0.253 nan 8.310 nan 0.000 0.462 147 V N 1.867 121.779 119.914 -0.002 0.000 2.531 147 V HA 0.708 4.822 4.120 -0.010 0.000 0.301 147 V C 0.123 176.135 176.094 -0.136 0.000 1.034 147 V CA -0.468 61.806 62.300 -0.042 0.000 0.865 147 V CB 1.567 33.394 31.823 0.006 0.000 0.995 147 V HN 1.129 nan 8.190 nan 0.000 0.424 148 T N 3.479 117.950 114.554 -0.138 0.000 2.799 148 T HA 0.828 5.172 4.350 -0.010 0.000 0.286 148 T C -0.712 173.843 174.700 -0.243 0.000 0.973 148 T CA -0.535 61.461 62.100 -0.173 0.000 1.035 148 T CB 1.037 69.850 68.868 -0.092 0.000 0.932 148 T HN 0.395 nan 8.240 nan 0.000 0.469 149 L N 2.540 123.571 121.223 -0.319 0.000 2.385 149 L HA 0.789 5.123 4.340 -0.010 0.000 0.273 149 L C 0.421 177.159 176.870 -0.220 0.000 0.990 149 L CA -0.872 53.772 54.840 -0.326 0.000 0.821 149 L CB 2.300 44.067 42.059 -0.487 0.000 1.279 149 L HN 0.997 nan 8.230 nan 0.000 0.412 150 G N 1.051 109.852 108.800 0.001 0.000 2.571 150 G HA2 0.565 4.519 3.960 -0.010 0.000 0.304 150 G HA3 0.565 4.519 3.960 -0.010 0.000 0.304 150 G C -1.540 173.557 174.900 0.327 0.000 1.314 150 G CA -0.370 44.834 45.100 0.173 0.000 0.975 150 G HN 0.566 nan 8.290 nan 0.000 0.485 151 c N 1.773 120.637 118.600 0.440 0.000 2.264 151 c HA 0.498 5.062 4.570 -0.010 0.000 0.324 151 c C 0.242 174.456 174.090 0.206 0.000 1.267 151 c CA -0.622 55.866 56.329 0.266 0.000 1.618 151 c CB -0.175 42.414 42.510 0.131 0.000 2.278 151 c HN 0.698 nan 8.230 nan 0.000 0.499 152 L N 5.141 126.484 121.223 0.199 0.000 2.331 152 L HA 0.530 4.864 4.340 -0.010 0.000 0.278 152 L C -0.150 176.829 176.870 0.182 0.000 1.106 152 L CA 0.516 55.477 54.840 0.202 0.000 0.824 152 L CB 1.061 43.263 42.059 0.238 0.000 1.142 152 L HN 0.490 nan 8.230 nan 0.000 0.443 153 V N 6.071 126.072 119.914 0.144 0.000 2.271 153 V HA 0.254 4.368 4.120 -0.010 0.000 0.259 153 V C 0.295 176.480 176.094 0.151 0.000 1.030 153 V CA -0.732 61.608 62.300 0.068 0.000 0.957 153 V CB 0.383 32.224 31.823 0.031 0.000 1.186 153 V HN 0.792 nan 8.190 nan 0.000 0.471 154 K N 2.526 123.011 120.400 0.141 0.000 2.355 154 K HA 0.445 4.759 4.320 -0.010 0.000 0.270 154 K C 0.794 177.502 176.600 0.179 0.000 1.003 154 K CA 0.903 57.303 56.287 0.188 0.000 0.957 154 K CB 0.613 33.275 32.500 0.271 0.000 0.939 154 K HN 0.837 nan 8.250 nan 0.000 0.482 155 G N 2.793 111.692 108.800 0.166 0.000 3.176 155 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.405 155 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.405 155 G C -1.028 174.024 174.900 0.253 0.000 0.496 155 G CA 0.621 45.801 45.100 0.134 0.000 1.094 155 G HN 0.871 nan 8.290 nan 0.000 0.527 156 Y N -0.685 119.672 120.300 0.096 0.000 2.810 156 Y HA 0.774 5.317 4.550 -0.011 0.000 0.355 156 Y C -1.152 174.914 175.900 0.277 0.000 1.211 156 Y CA -2.152 56.005 58.100 0.096 0.000 1.112 156 Y CB 0.532 38.903 38.460 -0.148 0.000 1.383 156 Y HN 1.492 nan 8.280 nan 0.000 0.458 157 F N 2.554 122.713 119.950 0.348 0.000 2.690 157 F HA 0.667 5.189 4.527 -0.009 0.000 0.311 157 F C -2.855 173.235 175.800 0.484 0.000 1.111 157 F CA -1.793 56.429 58.000 0.369 0.000 1.003 157 F CB 2.078 41.199 39.000 0.202 0.000 1.283 157 F HN 0.459 nan 8.300 nan 0.000 0.442 158 P HA 0.115 nan 4.420 nan 0.000 0.323 158 P C -0.301 176.882 177.300 -0.195 0.000 1.319 158 P CA 0.281 62.922 63.100 -0.766 0.000 0.741 158 P CB 0.780 32.115 31.700 -0.608 0.000 1.545 159 E N -0.435 119.536 120.200 -0.383 0.000 4.495 159 E HA 0.112 4.456 4.350 -0.010 0.000 0.377 159 E C 0.032 176.625 176.600 -0.012 0.000 1.395 159 E CA 0.119 56.355 56.400 -0.274 0.000 2.229 159 E CB -0.441 28.963 29.700 -0.494 0.000 1.608 159 E HN 0.401 nan 8.360 nan 0.000 0.797 160 S N -0.961 114.716 115.700 -0.039 0.000 3.766 160 S HA -0.122 4.342 4.470 -0.010 0.000 0.416 160 S C -0.209 174.398 174.600 0.012 0.000 0.902 160 S CA 0.046 58.245 58.200 -0.002 0.000 1.283 160 S CB -1.681 61.529 63.200 0.017 0.000 0.891 160 S HN 0.285 nan 8.310 nan 0.000 0.556 161 V N 1.593 121.439 119.914 -0.113 0.000 2.644 161 V HA 0.606 4.720 4.120 -0.010 0.000 0.295 161 V C 0.876 176.896 176.094 -0.123 0.000 1.053 161 V CA -0.058 62.100 62.300 -0.237 0.000 0.987 161 V CB 2.088 33.580 31.823 -0.552 0.000 1.006 161 V HN 0.675 nan 8.190 nan 0.000 0.472 162 T N 3.605 118.093 114.554 -0.110 0.000 2.940 162 T HA 0.736 5.080 4.350 -0.010 0.000 0.288 162 T C -0.759 173.877 174.700 -0.107 0.000 1.033 162 T CA -0.430 61.622 62.100 -0.081 0.000 1.033 162 T CB 1.857 70.686 68.868 -0.065 0.000 1.079 162 T HN 0.398 nan 8.240 nan 0.000 0.496 163 V N 1.264 121.126 119.914 -0.086 0.000 2.841 163 V HA 0.766 4.880 4.120 -0.010 0.000 0.310 163 V C -0.446 175.569 176.094 -0.131 0.000 1.090 163 V CA -0.692 61.525 62.300 -0.138 0.000 0.930 163 V CB 2.402 34.193 31.823 -0.052 0.000 1.014 163 V HN 0.998 nan 8.190 nan 0.000 0.425 164 T N 2.889 117.275 114.554 -0.280 0.000 3.548 164 T HA 0.317 4.662 4.350 -0.010 0.000 0.329 164 T C -1.469 173.034 174.700 -0.327 0.000 0.960 164 T CA -0.404 61.597 62.100 -0.164 0.000 1.041 164 T CB 0.574 69.382 68.868 -0.101 0.000 1.065 164 T HN 0.534 nan 8.240 nan 0.000 0.459 165 W N 2.929 124.219 121.300 -0.018 0.000 2.316 165 W HA 0.413 5.068 4.660 -0.009 0.000 0.311 165 W C 0.888 177.403 176.519 -0.007 0.000 1.217 165 W CA -0.199 57.138 57.345 -0.013 0.000 1.199 165 W CB 0.240 29.687 29.460 -0.022 0.000 1.202 165 W HN 0.691 nan 8.180 nan 0.000 0.528 166 N N 1.749 120.537 118.700 0.147 0.000 2.727 166 N HA -0.256 4.478 4.740 -0.010 0.000 0.249 166 N C 0.226 175.764 175.510 0.046 0.000 1.048 166 N CA 1.460 54.569 53.050 0.097 0.000 0.714 166 N CB -1.677 36.890 38.487 0.133 0.000 0.959 166 N HN 0.489 nan 8.380 nan 0.000 0.544 167 S N -2.243 113.458 115.700 0.001 0.000 3.477 167 S HA -0.074 4.390 4.470 -0.010 0.000 0.357 167 S C 0.738 175.342 174.600 0.007 0.000 1.083 167 S CA 1.577 59.771 58.200 -0.010 0.000 1.042 167 S CB -1.714 61.481 63.200 -0.008 0.000 0.911 167 S HN 1.828 nan 8.310 nan 0.000 0.490 168 G N -0.817 107.998 108.800 0.026 0.000 3.251 168 G HA2 0.263 4.218 3.960 -0.010 0.000 0.680 168 G HA3 0.263 4.218 3.960 -0.010 0.000 0.680 168 G C 0.211 175.136 174.900 0.041 0.000 1.129 168 G CA 0.295 45.414 45.100 0.033 0.000 0.994 168 G HN 1.737 nan 8.290 nan 0.000 0.450 169 S N 0.202 115.935 115.700 0.056 0.000 3.327 169 S HA 0.064 4.528 4.470 -0.010 0.000 0.175 169 S C 0.816 175.441 174.600 0.042 0.000 0.888 169 S CA 0.512 58.740 58.200 0.047 0.000 1.332 169 S CB -0.181 63.052 63.200 0.055 0.000 1.191 169 S HN 1.203 nan 8.310 nan 0.000 0.367 170 L N 3.453 124.715 121.223 0.064 0.000 2.796 170 L HA 0.506 4.840 4.340 -0.010 0.000 0.235 170 L C 1.078 177.951 176.870 0.005 0.000 1.344 170 L CA -0.256 54.600 54.840 0.027 0.000 1.245 170 L CB 0.081 42.162 42.059 0.037 0.000 1.556 170 L HN 0.289 nan 8.230 nan 0.000 0.423 171 S N -0.767 114.933 115.700 0.000 0.000 2.423 171 S HA -0.075 4.389 4.470 -0.010 0.000 0.231 171 S C 1.264 175.828 174.600 -0.059 0.000 1.014 171 S CA 0.894 59.086 58.200 -0.014 0.000 0.965 171 S CB 0.033 63.227 63.200 -0.010 0.000 0.785 171 S HN 0.742 nan 8.310 nan 0.000 0.495 172 S N -0.128 115.526 115.700 -0.076 0.000 2.719 172 S HA 0.588 5.052 4.470 -0.010 0.000 0.285 172 S C 0.840 175.338 174.600 -0.170 0.000 1.137 172 S CA -0.016 58.115 58.200 -0.115 0.000 1.012 172 S CB 1.212 64.365 63.200 -0.079 0.000 1.134 172 S HN 0.216 nan 8.310 nan 0.000 0.544 173 S N -1.837 113.737 115.700 -0.210 0.000 2.675 173 S HA -0.181 4.283 4.470 -0.010 0.000 0.258 173 S C 0.322 174.689 174.600 -0.389 0.000 1.282 173 S CA 1.138 59.198 58.200 -0.234 0.000 1.471 173 S CB -2.688 60.410 63.200 -0.169 0.000 1.848 173 S HN 1.859 nan 8.310 nan 0.000 0.655 174 V N 0.225 119.865 119.914 -0.458 0.000 2.439 174 V HA 0.827 4.942 4.120 -0.010 0.000 0.282 174 V C -0.290 175.442 176.094 -0.603 0.000 1.039 174 V CA -0.694 61.339 62.300 -0.445 0.000 0.913 174 V CB 0.983 32.676 31.823 -0.216 0.000 0.983 174 V HN 0.371 nan 8.190 nan 0.000 0.460 175 H N 1.570 120.532 119.070 -0.180 0.000 2.658 175 H HA 0.567 5.115 4.556 -0.013 0.000 0.337 175 H C -0.212 174.938 175.328 -0.296 0.000 1.009 175 H CA -0.408 55.444 56.048 -0.326 0.000 1.231 175 H CB 1.741 31.147 29.762 -0.595 0.000 1.508 175 H HN 0.731 nan 8.280 nan 0.000 0.517 176 T N 4.804 119.282 114.554 -0.126 0.000 2.875 176 T HA 0.175 4.519 4.350 -0.010 0.000 0.307 176 T C -0.132 174.524 174.700 -0.073 0.000 1.013 176 T CA -0.487 61.611 62.100 -0.004 0.000 0.970 176 T CB -0.684 68.199 68.868 0.025 0.000 0.986 176 T HN 0.268 nan 8.240 nan 0.000 0.536 177 F N 5.630 125.642 119.950 0.104 0.000 2.495 177 F HA 0.277 4.799 4.527 -0.007 0.000 0.365 177 F C -1.267 174.578 175.800 0.076 0.000 1.090 177 F CA -2.418 55.629 58.000 0.078 0.000 1.235 177 F CB 0.135 39.175 39.000 0.067 0.000 1.119 177 F HN 0.317 nan 8.300 nan 0.000 0.562 178 P HA 0.142 nan 4.420 nan 0.000 0.271 178 P C -0.704 176.688 177.300 0.154 0.000 1.218 178 P CA -0.330 62.853 63.100 0.139 0.000 0.780 178 P CB 0.815 32.573 31.700 0.098 0.000 0.901 179 A N 3.984 126.884 122.820 0.134 0.000 2.425 179 A HA 0.457 4.771 4.320 -0.010 0.000 0.242 179 A C 0.456 178.129 177.584 0.149 0.000 1.077 179 A CA -0.257 51.869 52.037 0.148 0.000 0.781 179 A CB -0.396 18.682 19.000 0.130 0.000 1.020 179 A HN 0.691 nan 8.150 nan 0.000 0.494 180 L N 1.158 122.473 121.223 0.154 0.000 2.555 180 L HA 0.579 4.913 4.340 -0.010 0.000 0.264 180 L C -0.681 176.239 176.870 0.083 0.000 0.972 180 L CA -1.027 53.892 54.840 0.132 0.000 0.876 180 L CB 1.084 43.198 42.059 0.091 0.000 1.216 180 L HN 0.673 nan 8.230 nan 0.000 0.415 181 L N 0.894 122.154 121.223 0.062 0.000 2.654 181 L HA 0.243 4.577 4.340 -0.010 0.000 0.271 181 L C 0.795 177.609 176.870 -0.093 0.000 1.169 181 L CA 0.426 55.169 54.840 -0.161 0.000 0.947 181 L CB 0.131 41.944 42.059 -0.411 0.000 1.232 181 L HN 0.812 nan 8.230 nan 0.000 0.486 182 Q N 2.408 122.156 119.800 -0.086 0.000 1.367 182 Q HA 0.212 4.546 4.340 -0.010 0.000 0.686 182 Q C 0.145 176.100 176.000 -0.075 0.000 0.896 182 Q CA 0.774 56.545 55.803 -0.053 0.000 0.883 182 Q CB 0.039 28.759 28.738 -0.031 0.000 1.471 182 Q HN 0.856 nan 8.270 nan 0.000 0.308 183 S N -0.127 115.531 115.700 -0.070 0.000 2.466 183 S HA 0.460 4.924 4.470 -0.010 0.000 0.313 183 S C 0.054 174.592 174.600 -0.103 0.000 1.078 183 S CA 0.207 58.363 58.200 -0.073 0.000 1.115 183 S CB 0.747 63.919 63.200 -0.047 0.000 1.006 183 S HN 0.595 nan 8.310 nan 0.000 0.487 184 A N 2.665 125.398 122.820 -0.144 0.000 2.617 184 A HA -0.256 4.058 4.320 -0.010 0.000 0.236 184 A C 0.676 178.105 177.584 -0.258 0.000 0.514 184 A CA 1.566 53.494 52.037 -0.183 0.000 1.126 184 A CB -2.411 16.500 19.000 -0.148 0.000 1.393 184 A HN 1.213 nan 8.150 nan 0.000 0.693 185 L N -0.841 120.263 121.223 -0.198 0.000 2.638 185 L HA 0.561 4.896 4.340 -0.010 0.000 0.273 185 L C 0.334 177.011 176.870 -0.322 0.000 1.147 185 L CA -0.446 54.278 54.840 -0.192 0.000 0.941 185 L CB -0.740 41.274 42.059 -0.075 0.000 1.251 185 L HN 0.295 nan 8.230 nan 0.000 0.479 186 Y N 2.926 123.032 120.300 -0.323 0.000 2.394 186 Y HA 0.436 4.980 4.550 -0.010 0.000 0.351 186 Y C 1.054 176.706 175.900 -0.414 0.000 1.272 186 Y CA -0.022 57.762 58.100 -0.525 0.000 1.508 186 Y CB 0.610 38.404 38.460 -1.110 0.000 1.369 186 Y HN 0.715 nan 8.280 nan 0.000 0.639 187 T N 2.686 117.242 114.554 0.002 0.000 3.225 187 T HA 0.436 4.780 4.350 -0.010 0.000 0.356 187 T C -0.907 173.921 174.700 0.212 0.000 1.460 187 T CA -0.861 61.329 62.100 0.150 0.000 1.126 187 T CB 1.289 70.216 68.868 0.099 0.000 1.321 187 T HN 0.533 nan 8.240 nan 0.000 0.478 188 M N 1.340 121.091 119.600 0.253 0.000 2.843 188 M HA 0.760 5.234 4.480 -0.010 0.000 0.273 188 M C -1.479 174.943 176.300 0.202 0.000 1.286 188 M CA -0.584 54.855 55.300 0.231 0.000 0.807 188 M CB 2.428 35.187 32.600 0.265 0.000 1.684 188 M HN 0.729 nan 8.290 nan 0.000 0.458 189 S N -0.087 115.758 115.700 0.242 0.000 2.567 189 S HA 0.631 5.095 4.470 -0.010 0.000 0.270 189 S C -1.694 173.151 174.600 0.409 0.000 1.152 189 S CA -0.634 57.728 58.200 0.270 0.000 0.835 189 S CB 2.181 65.489 63.200 0.179 0.000 1.115 189 S HN 0.629 nan 8.310 nan 0.000 0.459 190 S N 1.112 117.065 115.700 0.422 0.000 2.533 190 S HA 0.787 5.251 4.470 -0.010 0.000 0.271 190 S C -1.037 173.814 174.600 0.418 0.000 1.143 190 S CA -0.479 58.000 58.200 0.465 0.000 0.891 190 S CB 1.397 64.909 63.200 0.522 0.000 1.105 190 S HN 0.924 nan 8.310 nan 0.000 0.468 191 S N 1.869 117.713 115.700 0.239 0.000 2.638 191 S HA 0.910 5.374 4.470 -0.010 0.000 0.302 191 S C -1.044 173.271 174.600 -0.475 0.000 1.096 191 S CA -0.733 57.446 58.200 -0.035 0.000 0.953 191 S CB 1.723 65.012 63.200 0.149 0.000 1.107 191 S HN 0.802 nan 8.310 nan 0.000 0.503 192 V N 1.007 120.503 119.914 -0.697 0.000 2.808 192 V HA 0.724 4.838 4.120 -0.010 0.000 0.308 192 V C -1.228 174.618 176.094 -0.414 0.000 1.099 192 V CA -0.155 61.691 62.300 -0.756 0.000 0.920 192 V CB 2.339 33.327 31.823 -1.392 0.000 1.014 192 V HN 1.176 nan 8.190 nan 0.000 0.425 193 T N 5.581 119.978 114.554 -0.262 0.000 2.824 193 T HA 0.736 5.080 4.350 -0.010 0.000 0.282 193 T C -0.696 173.930 174.700 -0.122 0.000 0.993 193 T CA -0.452 61.550 62.100 -0.162 0.000 0.967 193 T CB 1.457 70.279 68.868 -0.077 0.000 0.960 193 T HN 1.032 nan 8.240 nan 0.000 0.441 194 V N 0.938 120.798 119.914 -0.091 0.000 3.007 194 V HA 0.826 4.941 4.120 -0.010 0.000 0.311 194 V C -2.812 173.287 176.094 0.008 0.000 1.120 194 V CA -3.021 59.260 62.300 -0.033 0.000 0.980 194 V CB 1.940 33.756 31.823 -0.011 0.000 1.033 194 V HN 0.592 nan 8.190 nan 0.000 0.429 195 P HA 0.110 nan 4.420 nan 0.000 0.271 195 P C 1.026 178.373 177.300 0.079 0.000 1.244 195 P CA 0.570 63.696 63.100 0.043 0.000 0.793 195 P CB 0.978 32.698 31.700 0.033 0.000 0.984 196 S N -0.125 115.625 115.700 0.084 0.000 2.442 196 S HA -0.148 4.316 4.470 -0.010 0.000 0.236 196 S C 1.825 176.482 174.600 0.095 0.000 1.007 196 S CA 1.463 59.732 58.200 0.115 0.000 0.965 196 S CB -1.584 61.668 63.200 0.086 0.000 0.773 196 S HN 0.582 nan 8.310 nan 0.000 0.504 197 S N 1.272 117.012 115.700 0.067 0.000 2.419 197 S HA -0.111 4.353 4.470 -0.010 0.000 0.235 197 S C 1.621 176.260 174.600 0.064 0.000 1.019 197 S CA 1.487 59.718 58.200 0.051 0.000 0.982 197 S CB -1.235 61.988 63.200 0.038 0.000 0.789 197 S HN 0.682 nan 8.310 nan 0.000 0.490 198 T N -1.331 113.282 114.554 0.098 0.000 3.037 198 T HA 0.257 4.601 4.350 -0.010 0.000 0.251 198 T C -0.268 174.562 174.700 0.216 0.000 1.079 198 T CA -0.034 62.141 62.100 0.124 0.000 1.067 198 T CB -0.101 68.833 68.868 0.111 0.000 0.948 198 T HN 0.674 nan 8.240 nan 0.000 0.496 199 W N 1.953 123.263 121.300 0.016 0.000 3.479 199 W HA 0.391 5.046 4.660 -0.008 0.000 0.304 199 W C -2.484 174.047 176.519 0.019 0.000 1.243 199 W CA -1.727 55.631 57.345 0.022 0.000 1.202 199 W CB 1.446 30.922 29.460 0.026 0.000 1.346 199 W HN -0.296 nan 8.180 nan 0.000 0.539 200 P HA -0.094 nan 4.420 nan 0.000 0.234 200 P C 1.149 178.090 177.300 -0.598 0.000 1.167 200 P CA 1.379 63.596 63.100 -1.472 0.000 0.763 200 P CB 0.276 31.196 31.700 -1.301 0.000 0.835 201 S N -0.422 115.103 115.700 -0.292 0.000 2.399 201 S HA -0.218 4.246 4.470 -0.010 0.000 0.235 201 S C 1.219 175.779 174.600 -0.067 0.000 1.063 201 S CA 1.373 59.501 58.200 -0.120 0.000 1.070 201 S CB -0.452 62.726 63.200 -0.037 0.000 0.904 201 S HN 0.459 nan 8.310 nan 0.000 0.456 202 Q N -0.539 119.251 119.800 -0.017 0.000 2.633 202 Q HA 0.356 4.690 4.340 -0.010 0.000 0.292 202 Q C -0.585 175.506 176.000 0.152 0.000 1.089 202 Q CA -0.538 55.303 55.803 0.064 0.000 0.811 202 Q CB 1.195 29.994 28.738 0.102 0.000 1.472 202 Q HN 0.296 nan 8.270 nan 0.000 0.464 203 T N -1.096 113.547 114.554 0.147 0.000 3.474 203 T HA 0.264 4.608 4.350 -0.010 0.000 0.270 203 T C -0.203 174.628 174.700 0.219 0.000 1.079 203 T CA -0.353 61.849 62.100 0.171 0.000 1.110 203 T CB -0.520 68.412 68.868 0.106 0.000 1.087 203 T HN 0.210 nan 8.240 nan 0.000 0.784 204 V N 3.887 123.997 119.914 0.326 0.000 2.439 204 V HA 0.585 4.699 4.120 -0.010 0.000 0.282 204 V C -0.143 176.103 176.094 0.255 0.000 1.039 204 V CA -0.034 62.440 62.300 0.289 0.000 0.913 204 V CB 1.500 33.465 31.823 0.237 0.000 0.983 204 V HN 1.022 nan 8.190 nan 0.000 0.460 205 T N 5.188 119.864 114.554 0.202 0.000 2.893 205 T HA 0.324 4.668 4.350 -0.010 0.000 0.293 205 T C -0.887 173.706 174.700 -0.178 0.000 1.027 205 T CA -0.394 61.735 62.100 0.049 0.000 0.988 205 T CB 1.351 70.229 68.868 0.017 0.000 1.043 205 T HN 0.832 nan 8.240 nan 0.000 0.461 206 c N 2.496 120.869 118.600 -0.378 0.000 2.319 206 c HA 0.747 5.311 4.570 -0.010 0.000 0.335 206 c C 0.183 173.990 174.090 -0.472 0.000 1.274 206 c CA -0.181 55.667 56.329 -0.802 0.000 1.806 206 c CB -0.425 41.639 42.510 -0.742 0.000 2.329 206 c HN 0.849 nan 8.230 nan 0.000 0.524 207 S N 4.587 119.999 115.700 -0.480 0.000 2.259 207 S HA 0.311 4.775 4.470 -0.010 0.000 0.181 207 S C -0.498 173.965 174.600 -0.228 0.000 1.589 207 S CA -0.360 57.676 58.200 -0.274 0.000 1.234 207 S CB 0.763 63.848 63.200 -0.192 0.000 1.119 207 S HN 0.708 nan 8.310 nan 0.000 0.458 208 V N 2.465 122.253 119.914 -0.211 0.000 2.614 208 V HA 0.686 4.800 4.120 -0.010 0.000 0.291 208 V C 0.409 176.426 176.094 -0.129 0.000 1.049 208 V CA -0.180 62.016 62.300 -0.174 0.000 1.038 208 V CB 1.038 32.753 31.823 -0.180 0.000 0.980 208 V HN 0.820 nan 8.190 nan 0.000 0.481 209 A N 3.542 126.296 122.820 -0.110 0.000 2.741 209 A HA 0.304 4.618 4.320 -0.010 0.000 0.298 209 A C -0.408 177.155 177.584 -0.035 0.000 1.153 209 A CA -0.528 51.467 52.037 -0.070 0.000 0.816 209 A CB 0.139 19.098 19.000 -0.068 0.000 1.396 209 A HN 0.983 nan 8.150 nan 0.000 0.407 210 H N 5.915 124.894 119.070 -0.152 0.000 3.014 210 H HA 0.187 4.737 4.556 -0.010 0.000 0.266 210 H C -1.410 173.870 175.328 -0.081 0.000 1.455 210 H CA -1.564 54.394 56.048 -0.149 0.000 1.402 210 H CB 0.919 30.556 29.762 -0.208 0.000 1.626 210 H HN 0.453 nan 8.280 nan 0.000 0.520 211 P HA -0.169 nan 4.420 nan 0.000 0.216 211 P C 0.515 177.688 177.300 -0.212 0.000 1.150 211 P CA 0.898 63.910 63.100 -0.148 0.000 0.843 211 P CB 0.153 31.802 31.700 -0.085 0.000 0.787 212 A N -0.747 121.880 122.820 -0.322 0.000 3.091 212 A HA 0.451 4.765 4.320 -0.010 0.000 0.264 212 A C 1.097 178.473 177.584 -0.347 0.000 1.673 212 A CA 0.391 52.276 52.037 -0.253 0.000 1.362 212 A CB -0.860 18.049 19.000 -0.151 0.000 1.137 212 A HN 0.234 nan 8.150 nan 0.000 0.617 213 S N -0.493 115.054 115.700 -0.254 0.000 2.140 213 S HA -0.049 4.415 4.470 -0.010 0.000 0.164 213 S C 0.512 175.055 174.600 -0.095 0.000 0.730 213 S CA 0.855 58.958 58.200 -0.162 0.000 1.748 213 S CB -0.816 62.259 63.200 -0.209 0.000 1.134 213 S HN 1.356 nan 8.310 nan 0.000 0.485 214 S N 1.388 117.019 115.700 -0.115 0.000 3.698 214 S HA -0.121 4.343 4.470 -0.010 0.000 0.338 214 S C 0.051 174.618 174.600 -0.054 0.000 1.089 214 S CA 1.233 59.390 58.200 -0.072 0.000 0.991 214 S CB -2.145 61.026 63.200 -0.048 0.000 0.909 214 S HN 0.784 nan 8.310 nan 0.000 0.485 215 T N 2.925 117.443 114.554 -0.061 0.000 2.889 215 T HA 0.553 4.897 4.350 -0.010 0.000 0.291 215 T C 0.532 175.207 174.700 -0.042 0.000 0.995 215 T CA 0.169 62.248 62.100 -0.035 0.000 1.092 215 T CB 1.424 70.289 68.868 -0.005 0.000 0.954 215 T HN 0.519 nan 8.240 nan 0.000 0.506 216 T N -0.418 114.111 114.554 -0.042 0.000 3.176 216 T HA 0.459 4.803 4.350 -0.010 0.000 0.337 216 T C -0.689 173.977 174.700 -0.056 0.000 0.957 216 T CA -0.737 61.332 62.100 -0.052 0.000 1.092 216 T CB -0.016 68.824 68.868 -0.047 0.000 1.018 216 T HN 0.285 nan 8.240 nan 0.000 0.473 217 V N 2.988 122.858 119.914 -0.072 0.000 2.407 217 V HA 0.503 4.617 4.120 -0.010 0.000 0.278 217 V C -0.334 175.703 176.094 -0.094 0.000 1.037 217 V CA -0.511 61.742 62.300 -0.078 0.000 0.900 217 V CB 1.203 32.971 31.823 -0.092 0.000 0.983 217 V HN 0.813 nan 8.190 nan 0.000 0.459 218 D N 3.879 124.233 120.400 -0.076 0.000 2.217 218 D HA 0.635 5.269 4.640 -0.010 0.000 0.248 218 D C -0.275 175.984 176.300 -0.068 0.000 1.008 218 D CA -0.498 53.452 54.000 -0.083 0.000 0.914 218 D CB 1.373 42.139 40.800 -0.057 0.000 1.182 218 D HN 0.251 nan 8.370 nan 0.000 0.451 219 K N 1.454 121.810 120.400 -0.074 0.000 2.581 219 K HA 0.229 4.543 4.320 -0.010 0.000 0.249 219 K C -0.665 175.943 176.600 0.013 0.000 0.966 219 K CA -0.783 55.487 56.287 -0.027 0.000 0.811 219 K CB 2.164 34.647 32.500 -0.028 0.000 1.223 219 K HN 0.174 nan 8.250 nan 0.000 0.438 220 K N 3.225 123.655 120.400 0.050 0.000 2.382 220 K HA 0.290 4.604 4.320 -0.010 0.000 0.275 220 K C -0.122 176.567 176.600 0.148 0.000 1.009 220 K CA -0.038 56.307 56.287 0.096 0.000 0.970 220 K CB 0.526 33.078 32.500 0.088 0.000 0.934 220 K HN 0.595 nan 8.250 nan 0.000 0.479 221 L N 0.000 121.360 121.223 0.229 0.000 2.949 221 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 221 L CA 0.000 55.028 54.840 0.313 0.000 0.813 221 L CB 0.000 42.213 42.059 0.257 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502