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 1t36_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPDDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.004 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3 K N 5.408 125.811 120.400 0.005 0.000 2.423 3 K HA 0.510 4.830 4.320 0.000 0.000 0.234 3 K C -0.306 176.299 176.600 0.010 0.000 1.051 3 K CA -0.416 55.874 56.287 0.006 0.000 1.021 3 K CB 1.191 33.693 32.500 0.003 0.000 1.474 3 K HN 0.550 nan 8.250 nan 0.000 0.474 4 S N 1.162 116.870 115.700 0.015 0.000 2.593 4 S HA 0.535 5.005 4.470 0.000 0.000 0.269 4 S C -0.121 174.492 174.600 0.021 0.000 1.334 4 S CA -0.746 57.468 58.200 0.025 0.000 1.015 4 S CB 1.323 64.546 63.200 0.038 0.000 0.912 4 S HN 0.617 nan 8.310 nan 0.000 0.541 5 A N 1.002 123.838 122.820 0.028 0.000 2.574 5 A HA 0.766 5.086 4.320 0.000 0.000 0.297 5 A C -1.418 176.174 177.584 0.013 0.000 1.062 5 A CA -0.715 51.329 52.037 0.012 0.000 0.686 5 A CB 1.305 20.304 19.000 -0.002 0.000 1.285 5 A HN 0.855 nan 8.150 nan 0.000 0.403 6 L N 1.344 122.558 121.223 -0.015 0.000 2.466 6 L HA 0.934 5.274 4.340 0.000 0.000 0.258 6 L C -2.069 174.765 176.870 -0.060 0.000 0.973 6 L CA -0.604 54.198 54.840 -0.064 0.000 0.826 6 L CB 2.070 44.086 42.059 -0.072 0.000 1.372 6 L HN 0.969 nan 8.230 nan 0.000 0.409 7 L N 4.555 125.745 121.223 -0.056 0.000 2.385 7 L HA 0.898 5.238 4.340 0.000 0.000 0.273 7 L C -1.627 175.268 176.870 0.041 0.000 0.990 7 L CA -0.346 54.486 54.840 -0.013 0.000 0.821 7 L CB 2.106 44.150 42.059 -0.024 0.000 1.279 7 L HN 0.477 nan 8.230 nan 0.000 0.412 8 V N 5.732 125.659 119.914 0.021 0.000 2.588 8 V HA 0.495 4.615 4.120 0.000 0.000 0.304 8 V C -0.096 176.029 176.094 0.052 0.000 1.042 8 V CA -0.638 61.686 62.300 0.040 0.000 0.877 8 V CB 1.803 33.625 31.823 -0.002 0.000 0.996 8 V HN 0.681 nan 8.190 nan 0.000 0.425 9 L N 2.510 123.787 121.223 0.091 0.000 2.360 9 L HA 0.456 4.796 4.340 0.000 0.000 0.271 9 L C 1.589 178.495 176.870 0.059 0.000 1.057 9 L CA -0.370 54.518 54.840 0.080 0.000 0.803 9 L CB 1.425 43.559 42.059 0.125 0.000 1.207 9 L HN 0.733 nan 8.230 nan 0.000 0.445 10 E N 1.134 121.369 120.200 0.059 0.000 2.095 10 E HA -0.320 4.030 4.350 0.000 0.000 0.212 10 E C 1.233 177.863 176.600 0.049 0.000 1.044 10 E CA 2.279 58.715 56.400 0.061 0.000 0.857 10 E CB -0.019 29.724 29.700 0.072 0.000 0.764 10 E HN 0.866 nan 8.360 nan 0.000 0.462 11 D N -0.899 119.531 120.400 0.051 0.000 2.393 11 D HA -0.136 4.504 4.640 0.000 0.000 0.220 11 D C 1.297 177.613 176.300 0.027 0.000 0.974 11 D CA 1.307 55.330 54.000 0.039 0.000 0.931 11 D CB -0.281 40.543 40.800 0.040 0.000 0.889 11 D HN 0.426 nan 8.370 nan 0.000 0.512 12 G N -1.126 107.691 108.800 0.028 0.000 2.195 12 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 12 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 12 G C 0.413 175.306 174.900 -0.012 0.000 0.984 12 G CA 0.312 45.418 45.100 0.010 0.000 0.633 12 G HN 0.504 nan 8.290 nan 0.000 0.525 13 T N 2.185 116.735 114.554 -0.007 0.000 2.817 13 T HA 0.436 4.786 4.350 0.000 0.000 0.295 13 T C 0.402 175.027 174.700 -0.125 0.000 0.958 13 T CA 0.540 62.590 62.100 -0.084 0.000 1.157 13 T CB 0.818 69.676 68.868 -0.017 0.000 0.898 13 T HN 0.508 nan 8.240 nan 0.000 0.536 14 Q N 2.326 121.960 119.800 -0.278 0.000 2.256 14 Q HA 0.533 4.873 4.340 0.000 0.000 0.257 14 Q C -1.063 174.593 176.000 -0.572 0.000 0.936 14 Q CA -0.493 55.131 55.803 -0.298 0.000 0.903 14 Q CB 1.485 30.099 28.738 -0.207 0.000 1.263 14 Q HN 0.581 nan 8.270 nan 0.000 0.440 15 F N 1.826 121.608 119.950 -0.279 0.000 2.445 15 F HA 0.311 4.838 4.527 0.000 0.000 0.348 15 F C -0.005 175.602 175.800 -0.321 0.000 1.125 15 F CA -0.795 57.086 58.000 -0.199 0.000 0.983 15 F CB 1.178 40.105 39.000 -0.123 0.000 1.198 15 F HN 0.432 nan 8.300 nan 0.000 0.436 16 H N 2.401 121.516 119.070 0.074 0.000 2.488 16 H HA 0.694 5.250 4.556 0.000 0.000 0.322 16 H C 0.210 175.561 175.328 0.038 0.000 1.078 16 H CA -0.458 55.614 56.048 0.040 0.000 1.260 16 H CB 1.772 31.535 29.762 0.001 0.000 1.425 16 H HN 0.875 nan 8.280 nan 0.000 0.471 17 G N 2.086 110.957 108.800 0.119 0.000 2.933 17 G HA2 0.315 4.275 3.960 0.000 0.000 0.203 17 G HA3 0.315 4.275 3.960 0.000 0.000 0.203 17 G C -1.021 173.904 174.900 0.041 0.000 1.170 17 G CA -0.848 44.292 45.100 0.067 0.000 0.880 17 G HN 0.538 nan 8.290 nan 0.000 0.573 18 R N -0.379 120.130 120.500 0.016 0.000 2.711 18 R HA 0.736 5.076 4.340 0.000 0.000 0.284 18 R C -0.439 175.859 176.300 -0.004 0.000 0.968 18 R CA -0.302 55.803 56.100 0.007 0.000 0.924 18 R CB 1.836 32.138 30.300 0.003 0.000 1.162 18 R HN 0.753 nan 8.270 nan 0.000 0.465 19 A N 4.258 127.077 122.820 -0.002 0.000 2.366 19 A HA 0.355 4.675 4.320 0.000 0.000 0.272 19 A C 0.727 178.307 177.584 -0.008 0.000 1.135 19 A CA -0.639 51.394 52.037 -0.007 0.000 0.804 19 A CB -0.175 18.823 19.000 -0.003 0.000 1.064 19 A HN 0.893 nan 8.150 nan 0.000 0.499 20 I N -0.251 120.312 120.570 -0.012 0.000 4.310 20 I HA 0.487 4.657 4.170 0.000 0.000 0.328 20 I C 0.581 176.698 176.117 0.000 0.000 1.406 20 I CA 0.126 61.421 61.300 -0.008 0.000 1.174 20 I CB 0.318 38.308 38.000 -0.018 0.000 1.279 20 I HN 0.558 nan 8.210 nan 0.000 0.471 21 G N 1.215 110.014 108.800 -0.002 0.000 3.302 21 G HA2 0.769 4.729 3.960 0.000 0.000 0.170 21 G HA3 0.769 4.729 3.960 0.000 0.000 0.170 21 G C -0.582 174.317 174.900 -0.001 0.000 1.119 21 G CA -0.122 44.980 45.100 0.004 0.000 0.826 21 G HN 0.298 nan 8.290 nan 0.000 0.646 22 A N -0.586 122.230 122.820 -0.007 0.000 2.332 22 A HA 0.621 4.941 4.320 0.000 0.000 0.258 22 A C 0.340 177.917 177.584 -0.011 0.000 1.087 22 A CA 0.057 52.087 52.037 -0.011 0.000 0.802 22 A CB 0.017 19.007 19.000 -0.016 0.000 1.042 22 A HN 0.539 nan 8.150 nan 0.000 0.489 23 T N 0.812 115.359 114.554 -0.011 0.000 2.817 23 T HA 0.624 4.974 4.350 0.000 0.000 0.293 23 T C 0.695 175.389 174.700 -0.011 0.000 0.964 23 T CA 0.660 62.755 62.100 -0.009 0.000 1.085 23 T CB 1.036 69.900 68.868 -0.007 0.000 0.921 23 T HN 1.868 nan 8.240 nan 0.000 0.502 24 G N 2.084 110.878 108.800 -0.011 0.000 2.247 24 G HA2 0.362 4.322 3.960 0.000 0.000 0.229 24 G HA3 0.362 4.322 3.960 0.000 0.000 0.229 24 G C -0.785 174.105 174.900 -0.016 0.000 1.345 24 G CA -0.225 44.867 45.100 -0.012 0.000 1.100 24 G HN 1.252 nan 8.290 nan 0.000 0.473 25 S N -1.035 114.653 115.700 -0.020 0.000 2.661 25 S HA 1.029 5.499 4.470 0.000 0.000 0.285 25 S C -0.441 174.135 174.600 -0.040 0.000 1.138 25 S CA 0.408 58.591 58.200 -0.029 0.000 0.855 25 S CB 1.836 65.022 63.200 -0.024 0.000 1.136 25 S HN 2.602 nan 8.310 nan 0.000 0.484 26 A N 0.556 123.340 122.820 -0.060 0.000 2.540 26 A HA 0.717 5.037 4.320 0.000 0.000 0.297 26 A C -1.420 176.081 177.584 -0.139 0.000 1.056 26 A CA -0.690 51.297 52.037 -0.084 0.000 0.700 26 A CB 1.361 20.317 19.000 -0.073 0.000 1.280 26 A HN 1.227 nan 8.150 nan 0.000 0.398 27 V N 0.836 120.623 119.914 -0.211 0.000 2.680 27 V HA 0.972 5.092 4.120 0.000 0.000 0.309 27 V C 0.569 176.277 176.094 -0.644 0.000 1.052 27 V CA 0.284 62.344 62.300 -0.401 0.000 0.908 27 V CB 1.652 33.227 31.823 -0.412 0.000 1.001 27 V HN 1.899 nan 8.190 nan 0.000 0.431 28 G N 2.179 110.540 108.800 -0.732 0.000 2.451 28 G HA2 0.458 4.418 3.960 0.000 0.000 0.292 28 G HA3 0.458 4.418 3.960 0.000 0.000 0.292 28 G C -1.566 173.176 174.900 -0.264 0.000 1.427 28 G CA -0.683 44.052 45.100 -0.607 0.000 0.792 28 G HN 0.727 nan 8.290 nan 0.000 0.498 29 E N -0.402 119.810 120.200 0.020 0.000 2.360 29 E HA 0.432 4.782 4.350 0.000 0.000 0.269 29 E C -0.295 176.312 176.600 0.012 0.000 1.022 29 E CA -0.404 56.054 56.400 0.097 0.000 0.887 29 E CB 1.099 30.903 29.700 0.174 0.000 0.990 29 E HN 0.245 nan 8.360 nan 0.000 0.426 30 V N 5.522 125.436 119.914 -0.000 0.000 2.439 30 V HA 0.332 4.452 4.120 0.000 0.000 0.282 30 V C 0.083 176.158 176.094 -0.032 0.000 1.039 30 V CA -0.488 61.791 62.300 -0.036 0.000 0.913 30 V CB 1.051 32.845 31.823 -0.049 0.000 0.983 30 V HN 0.563 nan 8.190 nan 0.000 0.460 31 V N 2.267 122.130 119.914 -0.085 0.000 3.102 31 V HA 0.788 4.908 4.120 0.000 0.000 0.312 31 V C -0.857 175.169 176.094 -0.114 0.000 1.135 31 V CA -1.075 61.120 62.300 -0.176 0.000 1.022 31 V CB 1.995 33.553 31.823 -0.441 0.000 1.056 31 V HN 0.738 nan 8.190 nan 0.000 0.436 32 F N 0.894 120.747 119.950 -0.161 0.000 2.482 32 F HA 0.763 5.290 4.527 0.000 0.000 0.331 32 F C -0.553 175.243 175.800 -0.006 0.000 1.115 32 F CA -0.912 57.031 58.000 -0.095 0.000 0.955 32 F CB 1.498 40.450 39.000 -0.080 0.000 1.136 32 F HN 0.616 nan 8.300 nan 0.000 0.452 33 N N 2.280 121.081 118.700 0.168 0.000 2.372 33 N HA 0.166 4.907 4.740 0.000 0.000 0.285 33 N C 0.492 176.155 175.510 0.255 0.000 1.008 33 N CA -0.029 53.137 53.050 0.193 0.000 0.880 33 N CB 2.055 40.611 38.487 0.115 0.000 1.239 33 N HN 0.929 nan 8.380 nan 0.000 0.484 34 T N -0.827 113.903 114.554 0.295 0.000 3.148 34 T HA 0.076 4.426 4.350 0.000 0.000 0.253 34 T C 0.274 175.092 174.700 0.198 0.000 1.134 34 T CA -0.106 62.150 62.100 0.260 0.000 1.051 34 T CB -0.287 68.749 68.868 0.281 0.000 0.959 34 T HN 0.300 nan 8.240 nan 0.000 0.525 35 S N 2.323 118.130 115.700 0.179 0.000 2.506 35 S HA 0.212 4.682 4.470 0.000 0.000 0.291 35 S C 1.125 175.801 174.600 0.127 0.000 1.230 35 S CA -0.277 58.005 58.200 0.136 0.000 1.107 35 S CB 0.227 63.498 63.200 0.119 0.000 0.942 35 S HN 0.437 nan 8.310 nan 0.000 0.502 36 M N 2.055 121.687 119.600 0.054 0.000 2.476 36 M HA -0.036 4.444 4.480 0.000 0.000 0.262 36 M C 1.040 177.314 176.300 -0.044 0.000 1.079 36 M CA 0.627 55.883 55.300 -0.073 0.000 1.104 36 M CB -0.425 32.001 32.600 -0.290 0.000 1.409 36 M HN 0.755 nan 8.290 nan 0.000 0.467 37 T N -4.045 110.517 114.554 0.014 0.000 2.883 37 T HA 0.671 5.022 4.350 0.000 0.000 0.296 37 T C 0.584 175.279 174.700 -0.008 0.000 1.117 37 T CA -0.135 61.973 62.100 0.013 0.000 1.006 37 T CB 2.071 70.914 68.868 -0.041 0.000 1.191 37 T HN 0.302 nan 8.240 nan 0.000 0.508 38 G N 0.560 109.279 108.800 -0.134 0.000 2.141 38 G HA2 -0.317 3.643 3.960 0.000 0.000 0.231 38 G HA3 -0.317 3.643 3.960 0.000 0.000 0.231 38 G C 0.513 175.304 174.900 -0.182 0.000 0.984 38 G CA 0.752 45.738 45.100 -0.191 0.000 0.660 38 G HN 1.418 nan 8.290 nan 0.000 0.525 39 Y N -0.933 119.359 120.300 -0.013 0.000 2.241 39 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 39 Y C 2.436 178.313 175.900 -0.038 0.000 1.166 39 Y CA 2.045 60.133 58.100 -0.020 0.000 1.203 39 Y CB -0.635 37.818 38.460 -0.011 0.000 0.977 39 Y HN 0.463 nan 8.280 nan 0.000 0.529 40 Q N 0.804 120.373 119.800 -0.385 0.000 2.016 40 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 40 Q C 1.838 177.785 176.000 -0.088 0.000 0.978 40 Q CA 2.057 57.743 55.803 -0.195 0.000 0.833 40 Q CB -0.039 28.477 28.738 -0.370 0.000 0.895 40 Q HN 0.669 nan 8.270 nan 0.000 0.427 41 E N 0.479 120.603 120.200 -0.127 0.000 2.160 41 E HA -0.171 4.179 4.350 0.000 0.000 0.195 41 E C 1.860 178.483 176.600 0.039 0.000 0.991 41 E CA 1.297 57.669 56.400 -0.048 0.000 0.810 41 E CB -0.094 29.557 29.700 -0.081 0.000 0.742 41 E HN 0.420 nan 8.360 nan 0.000 0.466 42 I N 0.319 120.920 120.570 0.051 0.000 2.202 42 I HA -0.258 3.912 4.170 0.000 0.000 0.242 42 I C 2.080 178.288 176.117 0.151 0.000 1.091 42 I CA 0.952 62.335 61.300 0.138 0.000 1.368 42 I CB -0.117 37.918 38.000 0.058 0.000 1.058 42 I HN 0.106 nan 8.210 nan 0.000 0.410 43 L N 0.184 121.456 121.223 0.082 0.000 2.131 43 L HA -0.187 4.153 4.340 0.000 0.000 0.210 43 L C 2.328 179.297 176.870 0.164 0.000 1.092 43 L CA 1.786 56.680 54.840 0.090 0.000 0.759 43 L CB -0.773 41.357 42.059 0.118 0.000 0.903 43 L HN 0.431 nan 8.230 nan 0.000 0.435 44 T N -4.683 109.971 114.554 0.166 0.000 3.144 44 T HA 0.005 4.355 4.350 0.000 0.000 0.249 44 T C 0.427 175.275 174.700 0.245 0.000 1.089 44 T CA -0.370 61.852 62.100 0.203 0.000 0.989 44 T CB -0.296 68.657 68.868 0.142 0.000 0.992 44 T HN 0.005 nan 8.240 nan 0.000 0.540 45 D N 2.455 122.999 120.400 0.240 0.000 2.339 45 D HA 0.262 4.902 4.640 0.000 0.000 0.241 45 D C -1.625 174.729 176.300 0.090 0.000 1.183 45 D CA -2.684 51.397 54.000 0.136 0.000 0.859 45 D CB 1.872 42.756 40.800 0.140 0.000 1.067 45 D HN -0.030 nan 8.370 nan 0.000 0.484 46 P HA -0.130 nan 4.420 nan 0.000 0.217 46 P C 1.217 178.450 177.300 -0.111 0.000 1.148 46 P CA 0.873 63.699 63.100 -0.458 0.000 0.828 46 P CB 0.218 31.553 31.700 -0.608 0.000 0.783 47 S N -1.854 113.772 115.700 -0.123 0.000 2.462 47 S HA -0.183 4.287 4.470 0.000 0.000 0.243 47 S C 1.272 175.778 174.600 -0.156 0.000 1.003 47 S CA 1.119 59.227 58.200 -0.152 0.000 0.970 47 S CB -1.072 61.988 63.200 -0.233 0.000 0.762 47 S HN 0.248 nan 8.310 nan 0.000 0.510 48 Y N 1.608 121.970 120.300 0.103 0.000 2.490 48 Y HA 0.303 4.853 4.550 0.000 0.000 0.281 48 Y C 1.365 177.344 175.900 0.131 0.000 1.174 48 Y CA -0.798 57.370 58.100 0.113 0.000 1.295 48 Y CB -0.538 37.979 38.460 0.096 0.000 1.062 48 Y HN 0.019 nan 8.280 nan 0.000 0.522 49 S N 1.044 116.895 115.700 0.252 0.000 2.599 49 S HA -0.056 4.415 4.470 0.000 0.000 0.303 49 S C 0.813 175.529 174.600 0.194 0.000 1.267 49 S CA 0.133 58.474 58.200 0.236 0.000 1.055 49 S CB 0.088 63.408 63.200 0.201 0.000 0.790 49 S HN 0.464 nan 8.310 nan 0.000 0.500 50 R N 0.430 121.029 120.500 0.166 0.000 3.994 50 R HA -0.152 4.188 4.340 0.000 0.000 0.403 50 R C -0.259 176.121 176.300 0.133 0.000 1.126 50 R CA 1.193 57.389 56.100 0.160 0.000 1.143 50 R CB -2.102 28.333 30.300 0.226 0.000 1.695 50 R HN 0.783 nan 8.270 nan 0.000 0.555 51 Q N -0.328 119.553 119.800 0.135 0.000 2.266 51 Q HA 0.604 4.944 4.340 0.000 0.000 0.261 51 Q C -0.161 175.856 176.000 0.029 0.000 0.985 51 Q CA -0.811 55.058 55.803 0.109 0.000 0.873 51 Q CB 1.773 30.634 28.738 0.205 0.000 1.306 51 Q HN 0.130 nan 8.270 nan 0.000 0.447 52 I N 2.528 123.081 120.570 -0.029 0.000 2.307 52 I HA 0.195 4.365 4.170 0.000 0.000 0.289 52 I C -0.657 175.401 176.117 -0.098 0.000 1.021 52 I CA -0.629 60.626 61.300 -0.075 0.000 1.224 52 I CB 1.205 39.144 38.000 -0.103 0.000 1.376 52 I HN 0.240 nan 8.210 nan 0.000 0.470 53 V N 5.767 125.600 119.914 -0.135 0.000 2.432 53 V HA 0.285 4.405 4.120 0.000 0.000 0.275 53 V C 0.333 176.334 176.094 -0.156 0.000 1.043 53 V CA -0.240 61.937 62.300 -0.205 0.000 0.925 53 V CB 1.235 32.847 31.823 -0.352 0.000 0.985 53 V HN 0.673 nan 8.190 nan 0.000 0.466 54 T N 6.790 121.269 114.554 -0.126 0.000 2.779 54 T HA 0.622 4.972 4.350 0.000 0.000 0.280 54 T C -0.334 174.343 174.700 -0.038 0.000 0.987 54 T CA -0.360 61.684 62.100 -0.093 0.000 0.966 54 T CB 0.958 69.776 68.868 -0.084 0.000 0.933 54 T HN 0.370 nan 8.240 nan 0.000 0.442 55 L N 3.110 124.308 121.223 -0.042 0.000 2.295 55 L HA 0.362 4.702 4.340 0.000 0.000 0.285 55 L C 2.007 178.883 176.870 0.009 0.000 1.035 55 L CA -0.837 54.013 54.840 0.016 0.000 0.806 55 L CB 1.299 43.375 42.059 0.029 0.000 1.214 55 L HN 0.817 nan 8.230 nan 0.000 0.426 56 T N -0.798 113.798 114.554 0.070 0.000 2.867 56 T HA -0.181 4.169 4.350 0.000 0.000 0.268 56 T C 0.662 175.390 174.700 0.047 0.000 1.057 56 T CA 0.655 62.776 62.100 0.035 0.000 1.136 56 T CB -0.250 68.666 68.868 0.079 0.000 0.874 56 T HN 0.348 nan 8.240 nan 0.000 0.466 57 Y N 5.133 125.436 120.300 0.004 0.000 2.587 57 Y HA 0.259 4.809 4.550 0.000 0.000 0.344 57 Y C -1.544 174.328 175.900 -0.047 0.000 1.061 57 Y CA -3.250 54.850 58.100 -0.000 0.000 1.370 57 Y CB 0.740 39.227 38.460 0.046 0.000 1.163 57 Y HN 0.006 nan 8.280 nan 0.000 0.527 58 P HA -0.243 nan 4.420 nan 0.000 0.216 58 P C -0.207 176.637 177.300 -0.759 0.000 1.167 58 P CA 1.736 64.401 63.100 -0.725 0.000 0.914 58 P CB 0.013 31.276 31.700 -0.730 0.000 0.793 59 H N -0.034 118.558 119.070 -0.797 0.000 2.846 59 H HA 0.196 4.752 4.556 0.000 0.000 0.278 59 H C 0.212 175.431 175.328 -0.181 0.000 1.117 59 H CA -0.300 55.533 56.048 -0.358 0.000 1.406 59 H CB 0.014 29.673 29.762 -0.173 0.000 1.445 59 H HN 0.054 nan 8.280 nan 0.000 0.469 60 I N 1.877 122.382 120.570 -0.108 0.000 2.330 60 I HA 0.204 4.374 4.170 0.000 0.000 0.289 60 I C 1.282 177.120 176.117 -0.465 0.000 1.001 60 I CA -0.036 61.104 61.300 -0.266 0.000 1.193 60 I CB 1.088 38.925 38.000 -0.271 0.000 1.345 60 I HN 0.914 nan 8.210 nan 0.000 0.461 61 G N 5.260 113.609 108.800 -0.752 0.000 2.164 61 G HA2 -0.223 3.737 3.960 0.000 0.000 0.154 61 G HA3 -0.223 3.737 3.960 0.000 0.000 0.154 61 G C 0.742 175.606 174.900 -0.061 0.000 1.014 61 G CA -0.350 44.438 45.100 -0.520 0.000 0.683 61 G HN 0.472 nan 8.290 nan 0.000 0.500 62 N N 0.338 119.067 118.700 0.049 0.000 2.223 62 N HA -0.069 4.671 4.740 0.000 0.000 0.185 62 N C 2.231 177.807 175.510 0.109 0.000 1.016 62 N CA 2.028 55.129 53.050 0.086 0.000 0.863 62 N CB -0.106 38.447 38.487 0.110 0.000 0.983 62 N HN 1.093 nan 8.380 nan 0.000 0.429 63 V N -3.878 116.156 119.914 0.200 0.000 3.319 63 V HA 0.581 4.701 4.120 0.000 0.000 0.317 63 V C 1.051 177.190 176.094 0.075 0.000 1.411 63 V CA -0.002 62.357 62.300 0.099 0.000 1.112 63 V CB -0.333 31.505 31.823 0.024 0.000 1.031 63 V HN 0.293 nan 8.190 nan 0.000 0.448 64 G N 1.491 110.371 108.800 0.132 0.000 2.539 64 G HA2 -0.063 3.897 3.960 0.000 0.000 0.256 64 G HA3 -0.063 3.897 3.960 0.000 0.000 0.256 64 G C 0.049 174.964 174.900 0.025 0.000 1.233 64 G CA 0.596 45.730 45.100 0.058 0.000 0.936 64 G HN 1.824 nan 8.290 nan 0.000 0.571 65 T N -2.156 112.335 114.554 -0.104 0.000 2.864 65 T HA 0.749 5.099 4.350 0.000 0.000 0.299 65 T C -0.669 173.912 174.700 -0.199 0.000 1.166 65 T CA 0.194 62.136 62.100 -0.264 0.000 1.007 65 T CB 2.234 70.747 68.868 -0.591 0.000 1.219 65 T HN 2.466 nan 8.240 nan 0.000 0.506 66 N N -1.059 117.512 118.700 -0.216 0.000 2.745 66 N HA 0.335 5.075 4.740 0.000 0.000 0.256 66 N C -0.520 174.943 175.510 -0.078 0.000 1.268 66 N CA -0.730 52.249 53.050 -0.119 0.000 0.887 66 N CB 0.914 39.321 38.487 -0.133 0.000 1.575 66 N HN 0.367 nan 8.380 nan 0.000 0.496 67 D N 0.643 121.044 120.400 0.002 0.000 2.144 67 D HA -0.077 4.564 4.640 0.000 0.000 0.199 67 D C 1.794 178.108 176.300 0.023 0.000 0.984 67 D CA 1.927 55.956 54.000 0.048 0.000 0.834 67 D CB -0.437 40.412 40.800 0.082 0.000 0.955 67 D HN 0.715 nan 8.370 nan 0.000 0.465 68 A N 0.784 123.599 122.820 -0.008 0.000 2.019 68 A HA -0.156 4.164 4.320 0.000 0.000 0.219 68 A C 1.243 178.748 177.584 -0.133 0.000 1.164 68 A CA 1.300 53.316 52.037 -0.034 0.000 0.644 68 A CB -0.173 18.804 19.000 -0.037 0.000 0.805 68 A HN 0.020 nan 8.150 nan 0.000 0.449 69 D N 0.834 121.132 120.400 -0.170 0.000 2.325 69 D HA 0.088 4.728 4.640 0.000 0.000 0.234 69 D C -0.216 176.016 176.300 -0.112 0.000 1.122 69 D CA 0.188 54.066 54.000 -0.204 0.000 0.850 69 D CB -0.014 40.607 40.800 -0.298 0.000 0.921 69 D HN 0.599 nan 8.370 nan 0.000 0.513 70 E N 0.771 120.954 120.200 -0.028 0.000 2.174 70 E HA 0.131 4.481 4.350 0.000 0.000 0.282 70 E C 0.589 177.220 176.600 0.051 0.000 0.992 70 E CA -0.360 56.064 56.400 0.040 0.000 0.803 70 E CB 1.686 31.447 29.700 0.102 0.000 1.090 70 E HN -0.109 nan 8.360 nan 0.000 0.396 71 E N 0.954 121.186 120.200 0.053 0.000 2.442 71 E HA -0.002 4.348 4.350 0.000 0.000 0.195 71 E C 0.472 177.110 176.600 0.062 0.000 1.030 71 E CA 0.371 56.798 56.400 0.045 0.000 0.869 71 E CB 0.406 30.122 29.700 0.027 0.000 0.857 71 E HN 0.530 nan 8.360 nan 0.000 0.505 72 S N -1.867 113.901 115.700 0.112 0.000 2.776 72 S HA 0.266 4.736 4.470 0.000 0.000 0.292 72 S C 0.797 175.506 174.600 0.181 0.000 1.187 72 S CA -0.113 58.175 58.200 0.146 0.000 0.834 72 S CB 1.169 64.471 63.200 0.171 0.000 1.199 72 S HN -0.074 nan 8.310 nan 0.000 0.514 73 S N -0.078 115.742 115.700 0.201 0.000 2.515 73 S HA 0.148 4.618 4.470 0.000 0.000 0.231 73 S C 0.568 175.264 174.600 0.160 0.000 0.987 73 S CA 0.538 58.840 58.200 0.169 0.000 0.936 73 S CB -0.956 62.329 63.200 0.142 0.000 0.766 73 S HN 0.957 nan 8.310 nan 0.000 0.528 74 Q N -1.172 118.726 119.800 0.163 0.000 2.782 74 Q HA 0.596 4.936 4.340 0.000 0.000 0.308 74 Q C -1.744 174.191 176.000 -0.108 0.000 0.883 74 Q CA -1.215 54.600 55.803 0.019 0.000 0.755 74 Q CB 1.213 29.912 28.738 -0.065 0.000 1.454 74 Q HN -0.037 nan 8.270 nan 0.000 0.452 75 V N 1.968 121.736 119.914 -0.244 0.000 2.488 75 V HA 0.107 4.227 4.120 0.000 0.000 0.277 75 V C 0.486 176.396 176.094 -0.306 0.000 1.046 75 V CA -0.086 62.095 62.300 -0.198 0.000 0.986 75 V CB 0.612 32.285 31.823 -0.250 0.000 0.989 75 V HN 0.757 nan 8.190 nan 0.000 0.475 76 H N 2.632 121.742 119.070 0.067 0.000 2.654 76 H HA 0.308 4.864 4.556 0.000 0.000 0.264 76 H C 1.210 176.604 175.328 0.110 0.000 0.954 76 H CA 0.629 56.736 56.048 0.098 0.000 1.199 76 H CB 0.716 30.550 29.762 0.120 0.000 1.446 76 H HN 0.696 nan 8.280 nan 0.000 0.516 77 A N 1.455 124.367 122.820 0.153 0.000 2.477 77 A HA 0.011 4.331 4.320 0.000 0.000 0.246 77 A C 1.412 179.018 177.584 0.038 0.000 1.078 77 A CA -0.181 51.914 52.037 0.097 0.000 0.770 77 A CB 0.748 19.754 19.000 0.009 0.000 1.011 77 A HN 0.157 nan 8.150 nan 0.000 0.494 78 Q N 1.241 121.059 119.800 0.029 0.000 2.119 78 Q HA 0.142 4.482 4.340 0.000 0.000 0.201 78 Q C 0.817 176.796 176.000 -0.034 0.000 0.972 78 Q CA 1.792 57.591 55.803 -0.007 0.000 0.847 78 Q CB -0.081 28.637 28.738 -0.033 0.000 0.903 78 Q HN 1.048 nan 8.270 nan 0.000 0.433 79 G N -1.226 107.548 108.800 -0.044 0.000 2.623 79 G HA2 0.486 4.447 3.960 0.000 0.000 0.290 79 G HA3 0.486 4.447 3.960 0.000 0.000 0.290 79 G C -2.240 172.618 174.900 -0.069 0.000 1.437 79 G CA -0.630 44.436 45.100 -0.056 0.000 0.798 79 G HN 0.091 nan 8.290 nan 0.000 0.488 80 L N 0.745 121.927 121.223 -0.068 0.000 2.381 80 L HA 0.787 5.127 4.340 0.000 0.000 0.274 80 L C -0.975 175.841 176.870 -0.090 0.000 0.988 80 L CA -0.763 54.030 54.840 -0.078 0.000 0.824 80 L CB 2.100 44.127 42.059 -0.054 0.000 1.263 80 L HN 0.353 nan 8.230 nan 0.000 0.410 81 V N 6.884 126.731 119.914 -0.112 0.000 2.350 81 V HA 0.538 4.658 4.120 0.000 0.000 0.285 81 V C 0.087 176.103 176.094 -0.129 0.000 1.014 81 V CA -0.379 61.843 62.300 -0.132 0.000 0.831 81 V CB 1.077 32.794 31.823 -0.176 0.000 1.000 81 V HN 0.759 nan 8.190 nan 0.000 0.433 82 I N 1.983 122.479 120.570 -0.124 0.000 3.145 82 I HA 0.723 4.893 4.170 0.000 0.000 0.313 82 I C 0.737 176.770 176.117 -0.140 0.000 1.122 82 I CA -1.057 60.163 61.300 -0.134 0.000 0.987 82 I CB 2.500 40.417 38.000 -0.138 0.000 1.236 82 I HN 0.410 nan 8.210 nan 0.000 0.453 83 R N 1.426 121.821 120.500 -0.174 0.000 2.105 83 R HA 0.246 4.586 4.340 0.000 0.000 0.214 83 R C -0.452 175.740 176.300 -0.179 0.000 1.091 83 R CA 1.305 57.298 56.100 -0.179 0.000 1.007 83 R CB 0.015 30.177 30.300 -0.229 0.000 0.912 83 R HN 0.884 nan 8.270 nan 0.000 0.450 84 D N -0.792 119.476 120.400 -0.221 0.000 2.964 84 D HA 0.241 4.881 4.640 0.000 0.000 0.234 84 D C -1.948 174.305 176.300 -0.079 0.000 1.223 84 D CA -0.627 53.278 54.000 -0.158 0.000 0.889 84 D CB 1.376 42.026 40.800 -0.249 0.000 1.609 84 D HN 0.054 nan 8.370 nan 0.000 0.523 85 L N 5.677 126.878 121.223 -0.038 0.000 2.264 85 L HA 0.569 4.909 4.340 0.000 0.000 0.287 85 L C -2.218 174.658 176.870 0.012 0.000 1.039 85 L CA -1.570 53.251 54.840 -0.032 0.000 0.829 85 L CB 0.785 42.818 42.059 -0.043 0.000 1.211 85 L HN 0.291 nan 8.230 nan 0.000 0.427 86 P HA -0.064 nan 4.420 nan 0.000 0.268 86 P C 0.769 178.067 177.300 -0.004 0.000 1.208 86 P CA -0.385 62.723 63.100 0.013 0.000 0.777 86 P CB 0.857 32.541 31.700 -0.028 0.000 0.875 87 L N 1.447 122.666 121.223 -0.006 0.000 2.079 87 L HA -0.051 4.289 4.340 0.000 0.000 0.210 87 L C 1.446 178.315 176.870 -0.003 0.000 1.081 87 L CA 1.684 56.522 54.840 -0.003 0.000 0.752 87 L CB -1.180 40.876 42.059 -0.005 0.000 0.896 87 L HN 0.540 nan 8.230 nan 0.000 0.433 88 I N -5.580 114.986 120.570 -0.007 0.000 3.191 88 I HA 0.722 4.892 4.170 0.000 0.000 0.313 88 I C -0.680 175.439 176.117 0.002 0.000 1.193 88 I CA -1.226 60.074 61.300 0.001 0.000 0.968 88 I CB 1.968 39.971 38.000 0.005 0.000 1.262 88 I HN -0.255 nan 8.210 nan 0.000 0.456 89 A N 1.628 124.456 122.820 0.013 0.000 2.305 89 A HA 0.737 5.057 4.320 0.000 0.000 0.322 89 A C -0.318 177.280 177.584 0.024 0.000 1.187 89 A CA -0.477 51.573 52.037 0.021 0.000 0.825 89 A CB 1.140 20.155 19.000 0.025 0.000 1.164 89 A HN 0.690 nan 8.150 nan 0.000 0.498 90 S N 2.757 118.476 115.700 0.031 0.000 2.524 90 S HA 0.504 4.974 4.470 0.000 0.000 0.227 90 S C -1.080 173.552 174.600 0.053 0.000 1.304 90 S CA -0.662 57.562 58.200 0.039 0.000 1.185 90 S CB -0.342 62.878 63.200 0.032 0.000 1.104 90 S HN 0.839 nan 8.310 nan 0.000 0.475 91 N N 3.068 121.800 118.700 0.053 0.000 2.635 91 N HA 0.085 4.825 4.740 0.000 0.000 0.260 91 N C 0.453 175.983 175.510 0.033 0.000 1.078 91 N CA -0.543 52.540 53.050 0.055 0.000 1.012 91 N CB 0.697 39.160 38.487 -0.040 0.000 1.677 91 N HN 0.441 nan 8.380 nan 0.000 0.514 92 F N 3.222 123.191 119.950 0.032 0.000 2.287 92 F HA 0.026 4.553 4.527 0.000 0.000 0.301 92 F C 1.535 177.362 175.800 0.044 0.000 1.069 92 F CA 0.845 58.868 58.000 0.038 0.000 1.372 92 F CB -0.030 38.996 39.000 0.043 0.000 1.056 92 F HN 0.358 nan 8.300 nan 0.000 0.523 93 R N 0.509 120.541 120.500 -0.781 0.000 2.276 93 R HA 0.012 4.352 4.340 0.000 0.000 0.196 93 R C 0.334 176.486 176.300 -0.248 0.000 0.961 93 R CA 0.236 55.986 56.100 -0.583 0.000 1.024 93 R CB -0.597 29.270 30.300 -0.720 0.000 0.940 93 R HN 0.271 nan 8.270 nan 0.000 0.480 94 N N 1.336 119.933 118.700 -0.171 0.000 2.454 94 N HA -0.075 4.665 4.740 0.000 0.000 0.260 94 N C 0.577 176.063 175.510 -0.040 0.000 1.218 94 N CA 0.682 53.679 53.050 -0.087 0.000 0.904 94 N CB 0.960 39.424 38.487 -0.040 0.000 1.065 94 N HN 0.063 nan 8.380 nan 0.000 0.462 95 T N 0.028 114.564 114.554 -0.030 0.000 2.975 95 T HA 0.228 4.578 4.350 0.000 0.000 0.261 95 T C 0.064 174.782 174.700 0.030 0.000 0.984 95 T CA -0.428 61.676 62.100 0.007 0.000 0.911 95 T CB -0.099 68.781 68.868 0.019 0.000 1.127 95 T HN 0.635 nan 8.240 nan 0.000 0.514 96 E N 1.754 121.967 120.200 0.023 0.000 2.597 96 E HA 0.251 4.601 4.350 0.000 0.000 0.310 96 E C -1.939 174.689 176.600 0.045 0.000 0.970 96 E CA -0.683 55.751 56.400 0.057 0.000 0.819 96 E CB 1.277 31.047 29.700 0.117 0.000 1.267 96 E HN 0.380 nan 8.360 nan 0.000 0.411 97 D N 3.199 123.631 120.400 0.054 0.000 2.449 97 D HA -0.049 4.591 4.640 0.000 0.000 0.236 97 D C 1.277 177.622 176.300 0.074 0.000 1.149 97 D CA -0.445 53.583 54.000 0.046 0.000 0.878 97 D CB 0.913 41.736 40.800 0.038 0.000 1.198 97 D HN 0.393 nan 8.370 nan 0.000 0.446 98 L N 2.681 123.932 121.223 0.047 0.000 2.013 98 L HA -0.221 4.119 4.340 0.000 0.000 0.212 98 L C 2.235 179.177 176.870 0.120 0.000 1.073 98 L CA 2.135 57.015 54.840 0.067 0.000 0.753 98 L CB -1.233 40.797 42.059 -0.048 0.000 0.890 98 L HN 0.714 nan 8.230 nan 0.000 0.432 99 S N -1.209 114.530 115.700 0.064 0.000 2.359 99 S HA -0.232 4.238 4.470 0.000 0.000 0.223 99 S C 2.063 176.718 174.600 0.091 0.000 1.039 99 S CA 1.754 59.991 58.200 0.061 0.000 1.042 99 S CB -0.447 62.772 63.200 0.031 0.000 0.915 99 S HN 0.715 nan 8.310 nan 0.000 0.439 100 S N -0.012 115.748 115.700 0.100 0.000 2.370 100 S HA -0.153 4.317 4.470 0.000 0.000 0.226 100 S C 1.583 176.278 174.600 0.158 0.000 1.033 100 S CA 1.582 59.845 58.200 0.104 0.000 1.011 100 S CB -0.695 62.564 63.200 0.098 0.000 0.852 100 S HN 0.708 nan 8.310 nan 0.000 0.457 101 Y N 2.269 122.613 120.300 0.073 0.000 2.145 101 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 101 Y C 1.944 177.947 175.900 0.171 0.000 1.145 101 Y CA 1.236 59.418 58.100 0.135 0.000 1.148 101 Y CB -0.478 38.051 38.460 0.116 0.000 0.981 101 Y HN 0.131 nan 8.280 nan 0.000 0.507 102 L N -0.104 121.242 121.223 0.205 0.000 2.042 102 L HA -0.264 4.077 4.340 0.000 0.000 0.210 102 L C 2.421 179.308 176.870 0.028 0.000 1.076 102 L CA 1.743 56.635 54.840 0.087 0.000 0.749 102 L CB -0.534 41.575 42.059 0.084 0.000 0.893 102 L HN 0.156 nan 8.230 nan 0.000 0.432 103 K N -0.061 120.357 120.400 0.030 0.000 1.973 103 K HA -0.233 4.087 4.320 0.000 0.000 0.212 103 K C 2.171 178.741 176.600 -0.049 0.000 1.047 103 K CA 1.641 57.925 56.287 -0.004 0.000 0.937 103 K CB -0.315 32.188 32.500 0.005 0.000 0.721 103 K HN 0.129 nan 8.250 nan 0.000 0.440 104 R N 0.500 120.957 120.500 -0.071 0.000 2.153 104 R HA -0.240 4.101 4.340 0.000 0.000 0.252 104 R C 1.666 177.735 176.300 -0.385 0.000 1.158 104 R CA 1.844 57.830 56.100 -0.190 0.000 0.975 104 R CB -0.266 29.933 30.300 -0.168 0.000 0.871 104 R HN 0.430 nan 8.270 nan 0.000 0.450 105 H N -0.348 118.587 119.070 -0.224 0.000 2.553 105 H HA 0.101 4.657 4.556 0.000 0.000 0.265 105 H C 0.139 175.379 175.328 -0.147 0.000 0.964 105 H CA 0.309 56.217 56.048 -0.234 0.000 1.156 105 H CB 0.291 29.834 29.762 -0.365 0.000 1.411 105 H HN 0.301 nan 8.280 nan 0.000 0.558 106 N N 0.925 119.594 118.700 -0.051 0.000 2.771 106 N HA -0.152 4.588 4.740 0.000 0.000 0.249 106 N C -0.931 174.569 175.510 -0.016 0.000 1.069 106 N CA 0.333 53.361 53.050 -0.036 0.000 0.688 106 N CB -1.141 37.318 38.487 -0.047 0.000 0.928 106 N HN 0.227 nan 8.380 nan 0.000 0.551 107 I N 0.733 121.300 120.570 -0.005 0.000 2.377 107 I HA 0.304 4.475 4.170 0.000 0.000 0.293 107 I C 1.035 177.145 176.117 -0.012 0.000 0.987 107 I CA -0.758 60.537 61.300 -0.008 0.000 1.185 107 I CB 1.606 39.605 38.000 -0.001 0.000 1.341 107 I HN -0.242 nan 8.210 nan 0.000 0.455 108 V N 5.607 125.508 119.914 -0.021 0.000 2.508 108 V HA 0.558 4.678 4.120 0.000 0.000 0.281 108 V C 0.556 176.632 176.094 -0.030 0.000 1.041 108 V CA -0.204 62.081 62.300 -0.025 0.000 1.016 108 V CB 0.949 32.754 31.823 -0.031 0.000 0.984 108 V HN 0.924 nan 8.190 nan 0.000 0.478 109 A N 6.294 129.098 122.820 -0.027 0.000 2.449 109 A HA 0.867 5.187 4.320 0.000 0.000 0.302 109 A C -1.006 176.556 177.584 -0.037 0.000 1.048 109 A CA -0.529 51.487 52.037 -0.035 0.000 0.708 109 A CB 1.514 20.499 19.000 -0.025 0.000 1.274 109 A HN 0.840 nan 8.150 nan 0.000 0.410 110 I N 1.228 121.768 120.570 -0.050 0.000 2.646 110 I HA 0.845 5.016 4.170 0.000 0.000 0.299 110 I C -0.158 175.926 176.117 -0.055 0.000 1.036 110 I CA -0.705 60.569 61.300 -0.044 0.000 1.074 110 I CB 1.983 39.956 38.000 -0.046 0.000 1.258 110 I HN 0.917 nan 8.210 nan 0.000 0.430 111 A N 3.829 126.623 122.820 -0.044 0.000 2.435 111 A HA 0.700 5.020 4.320 0.000 0.000 0.296 111 A C -0.649 176.911 177.584 -0.039 0.000 1.147 111 A CA -0.210 51.794 52.037 -0.056 0.000 0.775 111 A CB 1.080 20.047 19.000 -0.056 0.000 1.340 111 A HN 0.831 nan 8.150 nan 0.000 0.427 112 D N -1.581 118.788 120.400 -0.051 0.000 3.051 112 D HA -0.150 4.490 4.640 0.000 0.000 0.218 112 D C -0.231 176.065 176.300 -0.006 0.000 1.129 112 D CA 1.714 55.694 54.000 -0.033 0.000 0.868 112 D CB -2.109 38.683 40.800 -0.013 0.000 1.100 112 D HN 0.930 nan 8.370 nan 0.000 0.429 113 I N -3.250 117.312 120.570 -0.013 0.000 2.797 113 I HA 0.512 4.682 4.170 0.000 0.000 0.307 113 I C 0.308 176.439 176.117 0.024 0.000 1.033 113 I CA -0.877 60.452 61.300 0.050 0.000 1.071 113 I CB 1.457 39.510 38.000 0.089 0.000 1.255 113 I HN -0.300 nan 8.210 nan 0.000 0.445 114 D N 3.311 123.774 120.400 0.105 0.000 2.541 114 D HA 0.005 4.645 4.640 0.000 0.000 0.231 114 D C 1.376 177.685 176.300 0.014 0.000 1.163 114 D CA 0.495 54.531 54.000 0.061 0.000 1.077 114 D CB 0.373 41.236 40.800 0.106 0.000 1.110 114 D HN 0.825 nan 8.370 nan 0.000 0.499 115 T N 0.630 115.131 114.554 -0.088 0.000 2.849 115 T HA -0.264 4.086 4.350 0.000 0.000 0.270 115 T C 1.885 176.493 174.700 -0.154 0.000 1.066 115 T CA 0.978 62.982 62.100 -0.160 0.000 1.130 115 T CB -0.036 68.737 68.868 -0.159 0.000 0.864 115 T HN 0.359 nan 8.240 nan 0.000 0.481 116 R N 1.533 121.966 120.500 -0.112 0.000 2.075 116 R HA -0.036 4.304 4.340 0.000 0.000 0.232 116 R C 2.576 178.808 176.300 -0.114 0.000 1.126 116 R CA 1.543 57.567 56.100 -0.127 0.000 0.963 116 R CB -0.264 29.977 30.300 -0.098 0.000 0.858 116 R HN 0.516 nan 8.270 nan 0.000 0.435 117 K N 0.322 120.706 120.400 -0.026 0.000 2.009 117 K HA -0.197 4.123 4.320 0.000 0.000 0.210 117 K C 2.068 178.700 176.600 0.053 0.000 1.049 117 K CA 1.646 57.961 56.287 0.047 0.000 0.929 117 K CB -0.314 32.294 32.500 0.179 0.000 0.714 117 K HN 0.175 nan 8.250 nan 0.000 0.440 118 L N 1.665 122.910 121.223 0.037 0.000 1.990 118 L HA -0.203 4.137 4.340 0.000 0.000 0.213 118 L C 2.066 178.825 176.870 -0.186 0.000 1.072 118 L CA 2.274 57.027 54.840 -0.145 0.000 0.755 118 L CB -1.244 40.503 42.059 -0.520 0.000 0.889 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 T N -0.047 114.333 114.554 -0.290 0.000 2.635 119 T HA -0.239 4.111 4.350 0.000 0.000 0.267 119 T C 1.953 176.334 174.700 -0.532 0.000 1.040 119 T CA 2.009 63.775 62.100 -0.557 0.000 1.156 119 T CB -0.255 68.219 68.868 -0.658 0.000 0.863 119 T HN 0.389 nan 8.240 nan 0.000 0.430 120 R N 0.254 120.551 120.500 -0.339 0.000 2.127 120 R HA -0.031 4.310 4.340 0.000 0.000 0.238 120 R C 2.339 178.540 176.300 -0.165 0.000 1.134 120 R CA 0.842 56.791 56.100 -0.253 0.000 0.975 120 R CB -0.483 29.721 30.300 -0.159 0.000 0.865 120 R HN 0.248 nan 8.270 nan 0.000 0.447 121 L N 1.021 122.183 121.223 -0.102 0.000 2.005 121 L HA -0.102 4.238 4.340 0.000 0.000 0.207 121 L C 1.903 178.756 176.870 -0.028 0.000 1.072 121 L CA 1.626 56.449 54.840 -0.028 0.000 0.744 121 L CB -0.518 41.571 42.059 0.051 0.000 0.895 121 L HN 0.088 nan 8.230 nan 0.000 0.433 122 L N -0.308 120.893 121.223 -0.037 0.000 2.042 122 L HA -0.232 4.108 4.340 0.000 0.000 0.210 122 L C 2.840 179.700 176.870 -0.016 0.000 1.076 122 L CA 1.846 56.711 54.840 0.042 0.000 0.749 122 L CB -0.774 41.391 42.059 0.176 0.000 0.893 122 L HN 0.390 nan 8.230 nan 0.000 0.432 123 R N 0.210 120.567 120.500 -0.238 0.000 2.070 123 R HA -0.173 4.167 4.340 0.000 0.000 0.233 123 R C 2.194 178.417 176.300 -0.127 0.000 1.137 123 R CA 1.505 57.308 56.100 -0.495 0.000 0.945 123 R CB -0.130 29.808 30.300 -0.604 0.000 0.845 123 R HN 0.236 nan 8.270 nan 0.000 0.430 124 E N 0.975 121.125 120.200 -0.084 0.000 2.031 124 E HA -0.156 4.194 4.350 0.000 0.000 0.193 124 E C 1.519 178.146 176.600 0.045 0.000 0.994 124 E CA 1.600 57.996 56.400 -0.007 0.000 0.800 124 E CB -0.014 29.670 29.700 -0.026 0.000 0.752 124 E HN 0.334 nan 8.360 nan 0.000 0.447 125 K N -0.572 119.854 120.400 0.044 0.000 2.373 125 K HA 0.288 4.608 4.320 0.000 0.000 0.202 125 K C 0.251 176.906 176.600 0.092 0.000 1.025 125 K CA 0.392 56.717 56.287 0.063 0.000 1.115 125 K CB 1.184 33.711 32.500 0.045 0.000 0.858 125 K HN 0.241 nan 8.250 nan 0.000 0.525 126 G N 1.012 109.895 108.800 0.138 0.000 2.795 126 G HA2 -0.141 3.819 3.960 0.000 0.000 0.664 126 G HA3 -0.141 3.819 3.960 0.000 0.000 0.664 126 G C -0.343 174.648 174.900 0.152 0.000 1.381 126 G CA -0.771 44.441 45.100 0.187 0.000 0.853 126 G HN 0.299 nan 8.290 nan 0.000 0.545 127 A N 0.155 123.066 122.820 0.152 0.000 2.531 127 A HA 0.564 4.885 4.320 0.000 0.000 0.236 127 A C 0.640 178.275 177.584 0.084 0.000 1.062 127 A CA 1.376 53.479 52.037 0.109 0.000 0.760 127 A CB 0.370 19.417 19.000 0.079 0.000 0.995 127 A HN 0.940 nan 8.150 nan 0.000 0.501 128 Q N 0.531 120.378 119.800 0.079 0.000 2.418 128 Q HA 0.262 4.602 4.340 0.000 0.000 0.282 128 Q C -1.230 174.818 176.000 0.080 0.000 1.044 128 Q CA -1.065 54.786 55.803 0.079 0.000 0.813 128 Q CB 1.823 30.604 28.738 0.071 0.000 1.428 128 Q HN 0.867 nan 8.270 nan 0.000 0.402 129 N N -0.010 118.755 118.700 0.110 0.000 2.530 129 N HA 0.610 5.350 4.740 0.000 0.000 0.277 129 N C -0.382 175.149 175.510 0.034 0.000 1.168 129 N CA 0.067 53.187 53.050 0.117 0.000 0.979 129 N CB 1.478 40.154 38.487 0.315 0.000 1.141 129 N HN 0.724 nan 8.380 nan 0.000 0.459 130 G N -1.327 107.439 108.800 -0.057 0.000 2.682 130 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 130 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 130 G C -1.648 173.178 174.900 -0.124 0.000 1.425 130 G CA -0.452 44.612 45.100 -0.060 0.000 0.807 130 G HN 0.693 nan 8.290 nan 0.000 0.482 131 C N 0.441 119.693 119.300 -0.081 0.000 2.608 131 C HA 0.800 5.260 4.460 0.000 0.000 0.325 131 C C -0.717 174.234 174.990 -0.066 0.000 1.147 131 C CA -0.723 58.240 59.018 -0.092 0.000 1.359 131 C CB -0.205 27.495 27.740 -0.068 0.000 1.912 131 C HN 0.648 nan 8.230 nan 0.000 0.466 132 I N 5.461 125.987 120.570 -0.073 0.000 2.460 132 I HA 0.587 4.757 4.170 0.000 0.000 0.298 132 I C -0.336 175.754 176.117 -0.045 0.000 0.989 132 I CA -0.587 60.678 61.300 -0.059 0.000 1.173 132 I CB 1.643 39.605 38.000 -0.064 0.000 1.338 132 I HN 0.546 nan 8.210 nan 0.000 0.456 133 I N 4.921 125.471 120.570 -0.034 0.000 2.512 133 I HA 0.499 4.669 4.170 0.000 0.000 0.287 133 I C -0.566 175.542 176.117 -0.014 0.000 1.069 133 I CA -0.503 60.784 61.300 -0.022 0.000 1.056 133 I CB 2.031 40.023 38.000 -0.013 0.000 1.229 133 I HN 0.587 nan 8.210 nan 0.000 0.429 134 A N 4.805 127.617 122.820 -0.012 0.000 2.311 134 A HA 0.968 5.288 4.320 0.000 0.000 0.306 134 A C -0.113 177.469 177.584 -0.002 0.000 1.189 134 A CA -0.241 51.792 52.037 -0.007 0.000 0.791 134 A CB 1.274 20.267 19.000 -0.011 0.000 1.172 134 A HN 0.940 nan 8.150 nan 0.000 0.481 135 G N 0.489 109.291 108.800 0.003 0.000 2.348 135 G HA2 0.360 4.320 3.960 0.000 0.000 0.296 135 G HA3 0.360 4.320 3.960 0.000 0.000 0.296 135 G C -0.219 174.685 174.900 0.008 0.000 1.258 135 G CA 0.013 45.115 45.100 0.004 0.000 0.868 135 G HN 0.296 nan 8.290 nan 0.000 0.488 136 D N -0.089 120.315 120.400 0.006 0.000 2.104 136 D HA -0.054 4.586 4.640 0.000 0.000 0.194 136 D C 0.520 176.826 176.300 0.010 0.000 0.994 136 D CA 1.400 55.404 54.000 0.007 0.000 0.830 136 D CB 0.144 40.947 40.800 0.004 0.000 0.959 136 D HN 0.282 nan 8.370 nan 0.000 0.452 137 N N 0.030 118.737 118.700 0.012 0.000 2.710 137 N HA 0.199 4.939 4.740 0.000 0.000 0.244 137 N C -2.706 172.816 175.510 0.020 0.000 1.321 137 N CA -0.749 52.310 53.050 0.016 0.000 0.758 137 N CB 2.091 40.584 38.487 0.011 0.000 1.284 137 N HN -0.128 nan 8.380 nan 0.000 0.530 138 P HA 0.030 nan 4.420 nan 0.000 0.265 138 P C -0.714 176.605 177.300 0.032 0.000 1.193 138 P CA 0.138 63.254 63.100 0.026 0.000 0.765 138 P CB 0.601 32.320 31.700 0.031 0.000 0.823 139 D N 1.755 122.168 120.400 0.022 0.000 2.373 139 D HA 0.366 5.006 4.640 0.000 0.000 0.227 139 D C 0.975 177.288 176.300 0.021 0.000 1.091 139 D CA -0.664 53.350 54.000 0.023 0.000 0.840 139 D CB 1.083 41.892 40.800 0.016 0.000 1.060 139 D HN 0.223 nan 8.370 nan 0.000 0.502 140 A N 3.882 126.721 122.820 0.032 0.000 1.933 140 A HA 0.014 4.334 4.320 0.000 0.000 0.218 140 A C 2.078 179.672 177.584 0.017 0.000 1.175 140 A CA 1.742 53.794 52.037 0.025 0.000 0.628 140 A CB -0.680 18.350 19.000 0.050 0.000 0.814 140 A HN 0.673 nan 8.150 nan 0.000 0.444 141 A N -0.740 122.091 122.820 0.019 0.000 1.929 141 A HA 0.078 4.398 4.320 0.000 0.000 0.216 141 A C 2.052 179.645 177.584 0.015 0.000 1.176 141 A CA 1.526 53.572 52.037 0.016 0.000 0.628 141 A CB -0.512 18.497 19.000 0.015 0.000 0.816 141 A HN 0.503 nan 8.150 nan 0.000 0.444 142 L N 0.141 121.372 121.223 0.014 0.000 1.970 142 L HA -0.127 4.213 4.340 0.000 0.000 0.212 142 L C 2.769 179.645 176.870 0.011 0.000 1.071 142 L CA 2.299 57.146 54.840 0.013 0.000 0.751 142 L CB -1.361 40.704 42.059 0.010 0.000 0.889 142 L HN 0.385 nan 8.230 nan 0.000 0.432 143 A N -0.627 122.196 122.820 0.005 0.000 1.903 143 A HA -0.283 4.037 4.320 0.000 0.000 0.219 143 A C 2.278 179.865 177.584 0.005 0.000 1.191 143 A CA 2.302 54.337 52.037 -0.003 0.000 0.638 143 A CB -1.213 17.781 19.000 -0.011 0.000 0.823 143 A HN 0.503 nan 8.150 nan 0.000 0.451 144 L N -0.033 121.196 121.223 0.010 0.000 2.012 144 L HA -0.183 4.157 4.340 0.000 0.000 0.210 144 L C 2.235 179.122 176.870 0.027 0.000 1.073 144 L CA 2.645 57.496 54.840 0.018 0.000 0.748 144 L CB -0.975 41.094 42.059 0.017 0.000 0.891 144 L HN 0.608 nan 8.230 nan 0.000 0.431 145 E N -0.571 119.644 120.200 0.026 0.000 2.058 145 E HA -0.276 4.074 4.350 0.000 0.000 0.194 145 E C 2.113 178.740 176.600 0.045 0.000 0.997 145 E CA 1.687 58.107 56.400 0.032 0.000 0.801 145 E CB -0.004 29.712 29.700 0.026 0.000 0.746 145 E HN 0.539 nan 8.360 nan 0.000 0.450 146 K N -0.063 120.359 120.400 0.037 0.000 2.148 146 K HA -0.106 4.214 4.320 0.000 0.000 0.204 146 K C 2.126 178.767 176.600 0.069 0.000 1.050 146 K CA 0.890 57.205 56.287 0.047 0.000 0.942 146 K CB -0.092 32.417 32.500 0.015 0.000 0.724 146 K HN 0.076 nan 8.250 nan 0.000 0.446 147 A N 1.994 124.842 122.820 0.047 0.000 1.858 147 A HA -0.180 4.140 4.320 0.000 0.000 0.216 147 A C 2.128 179.796 177.584 0.139 0.000 1.190 147 A CA 1.354 53.428 52.037 0.060 0.000 0.617 147 A CB -0.451 18.569 19.000 0.034 0.000 0.827 147 A HN 0.188 nan 8.150 nan 0.000 0.443 148 R N -0.670 119.892 120.500 0.102 0.000 2.091 148 R HA -0.113 4.227 4.340 0.000 0.000 0.238 148 R C 2.370 178.733 176.300 0.105 0.000 1.136 148 R CA 1.232 57.388 56.100 0.093 0.000 0.959 148 R CB -0.454 29.882 30.300 0.060 0.000 0.856 148 R HN 0.524 nan 8.270 nan 0.000 0.437 149 A N 0.811 123.701 122.820 0.116 0.000 2.067 149 A HA -0.101 4.219 4.320 0.000 0.000 0.219 149 A C 0.800 178.466 177.584 0.137 0.000 1.158 149 A CA 0.142 52.242 52.037 0.106 0.000 0.661 149 A CB -0.455 18.608 19.000 0.105 0.000 0.801 149 A HN 0.294 nan 8.150 nan 0.000 0.452 150 F N 1.140 121.102 119.950 0.019 0.000 2.590 150 F HA 0.115 4.642 4.527 0.000 0.000 0.389 150 F C -1.059 174.755 175.800 0.024 0.000 1.049 150 F CA -1.506 56.507 58.000 0.022 0.000 1.199 150 F CB 0.928 39.942 39.000 0.023 0.000 1.058 150 F HN 0.087 nan 8.300 nan 0.000 0.556 151 P HA 0.065 nan 4.420 nan 0.000 0.217 151 P C 0.470 177.428 177.300 -0.570 0.000 1.150 151 P CA 1.493 64.308 63.100 -0.476 0.000 0.832 151 P CB -0.201 31.253 31.700 -0.411 0.000 0.787 152 G N -1.375 106.682 108.800 -1.239 0.000 2.757 152 G HA2 -0.180 3.780 3.960 0.000 0.000 0.638 152 G HA3 -0.180 3.780 3.960 0.000 0.000 0.638 152 G C 0.068 174.776 174.900 -0.320 0.000 1.344 152 G CA -0.391 44.282 45.100 -0.712 0.000 0.855 152 G HN 0.101 nan 8.290 nan 0.000 0.537 153 L N 0.883 122.102 121.223 -0.007 0.000 2.034 153 L HA 0.157 4.497 4.340 0.000 0.000 0.203 153 L C 2.045 178.963 176.870 0.079 0.000 1.074 153 L CA 1.341 56.237 54.840 0.093 0.000 0.748 153 L CB -1.246 40.938 42.059 0.208 0.000 0.905 153 L HN 0.727 nan 8.230 nan 0.000 0.439 154 N N 1.020 119.790 118.700 0.115 0.000 2.189 154 N HA 0.038 4.778 4.740 0.000 0.000 0.284 154 N C 0.312 175.840 175.510 0.031 0.000 1.362 154 N CA 0.694 53.815 53.050 0.118 0.000 1.051 154 N CB -0.530 38.064 38.487 0.178 0.000 1.477 154 N HN 0.545 nan 8.380 nan 0.000 0.484 155 G N 2.210 111.017 108.800 0.011 0.000 2.919 155 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 155 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 155 G C -0.496 174.378 174.900 -0.044 0.000 1.117 155 G CA -0.605 44.476 45.100 -0.031 0.000 1.033 155 G HN 0.500 nan 8.290 nan 0.000 0.532 156 M N 0.529 120.101 119.600 -0.046 0.000 2.371 156 M HA 0.391 4.871 4.480 0.000 0.000 0.287 156 M C -1.733 174.537 176.300 -0.050 0.000 1.149 156 M CA -0.805 54.472 55.300 -0.038 0.000 0.929 156 M CB 2.028 34.619 32.600 -0.014 0.000 1.683 156 M HN 0.159 nan 8.290 nan 0.000 0.470 157 D N 4.035 124.411 120.400 -0.040 0.000 2.479 157 D HA 0.309 4.949 4.640 0.000 0.000 0.218 157 D C 0.285 176.576 176.300 -0.015 0.000 1.131 157 D CA -0.061 53.911 54.000 -0.047 0.000 0.916 157 D CB 0.481 41.255 40.800 -0.043 0.000 1.022 157 D HN 0.615 nan 8.370 nan 0.000 0.515 158 L N 2.669 123.885 121.223 -0.012 0.000 2.127 158 L HA 0.069 4.409 4.340 0.000 0.000 0.203 158 L C 2.498 179.389 176.870 0.036 0.000 1.080 158 L CA 0.798 55.654 54.840 0.027 0.000 0.768 158 L CB -0.355 41.733 42.059 0.049 0.000 0.924 158 L HN 0.414 nan 8.230 nan 0.000 0.444 159 A N 1.597 124.425 122.820 0.014 0.000 1.917 159 A HA -0.290 4.031 4.320 0.000 0.000 0.219 159 A C 2.303 179.940 177.584 0.089 0.000 1.182 159 A CA 2.399 54.470 52.037 0.057 0.000 0.633 159 A CB -0.586 18.432 19.000 0.029 0.000 0.819 159 A HN 0.566 nan 8.150 nan 0.000 0.448 160 K N -0.920 119.515 120.400 0.058 0.000 2.103 160 K HA -0.180 4.141 4.320 0.000 0.000 0.207 160 K C 1.411 178.049 176.600 0.063 0.000 1.048 160 K CA 1.533 57.855 56.287 0.058 0.000 0.930 160 K CB -0.283 32.230 32.500 0.022 0.000 0.716 160 K HN 0.315 nan 8.250 nan 0.000 0.444 161 E N 1.123 121.360 120.200 0.063 0.000 2.110 161 E HA -0.137 4.213 4.350 0.000 0.000 0.193 161 E C 2.318 178.977 176.600 0.098 0.000 0.988 161 E CA 1.738 58.183 56.400 0.075 0.000 0.804 161 E CB -0.210 29.538 29.700 0.081 0.000 0.745 161 E HN 0.504 nan 8.360 nan 0.000 0.458 162 V N -1.851 118.124 119.914 0.103 0.000 2.825 162 V HA 0.106 4.226 4.120 0.000 0.000 0.246 162 V C 1.531 177.685 176.094 0.101 0.000 1.068 162 V CA 0.476 62.843 62.300 0.111 0.000 1.088 162 V CB -0.477 31.380 31.823 0.055 0.000 0.733 162 V HN -0.015 nan 8.190 nan 0.000 0.468 163 T N 1.810 116.425 114.554 0.102 0.000 2.908 163 T HA 0.065 4.415 4.350 0.000 0.000 0.325 163 T C 0.433 175.196 174.700 0.105 0.000 1.092 163 T CA 1.228 63.391 62.100 0.105 0.000 1.125 163 T CB 0.235 69.176 68.868 0.122 0.000 1.016 163 T HN 0.772 nan 8.240 nan 0.000 0.550 164 T N 2.487 117.116 114.554 0.125 0.000 2.930 164 T HA 0.398 4.748 4.350 0.000 0.000 0.306 164 T C 1.307 176.074 174.700 0.111 0.000 1.045 164 T CA -0.059 62.131 62.100 0.150 0.000 1.134 164 T CB 0.234 69.285 68.868 0.305 0.000 0.961 164 T HN 0.702 nan 8.240 nan 0.000 0.545 165 A N 4.469 127.342 122.820 0.088 0.000 1.897 165 A HA 0.147 4.467 4.320 0.000 0.000 0.215 165 A C 0.782 178.409 177.584 0.072 0.000 1.181 165 A CA 0.934 53.011 52.037 0.066 0.000 0.620 165 A CB -0.136 18.893 19.000 0.048 0.000 0.821 165 A HN 0.890 nan 8.150 nan 0.000 0.443 166 E N -1.231 119.028 120.200 0.098 0.000 2.277 166 E HA 0.630 4.980 4.350 0.000 0.000 0.266 166 E C -0.623 176.087 176.600 0.184 0.000 0.901 166 E CA -0.736 55.730 56.400 0.109 0.000 0.782 166 E CB 1.730 31.485 29.700 0.091 0.000 1.228 166 E HN 0.298 nan 8.360 nan 0.000 0.424 167 A N 1.570 124.467 122.820 0.128 0.000 2.332 167 A HA 0.550 4.870 4.320 0.000 0.000 0.258 167 A C -1.008 176.703 177.584 0.212 0.000 1.087 167 A CA -0.027 52.072 52.037 0.103 0.000 0.802 167 A CB -0.053 18.947 19.000 -0.001 0.000 1.042 167 A HN 0.632 nan 8.150 nan 0.000 0.489 168 Y N -1.224 119.101 120.300 0.043 0.000 2.670 168 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 168 Y C -0.396 175.560 175.900 0.093 0.000 1.185 168 Y CA -0.902 57.238 58.100 0.066 0.000 1.053 168 Y CB 0.783 39.292 38.460 0.081 0.000 1.298 168 Y HN 0.619 nan 8.280 nan 0.000 0.459 169 S N 2.149 117.955 115.700 0.177 0.000 2.451 169 S HA 0.477 4.947 4.470 0.000 0.000 0.301 169 S C -1.653 173.089 174.600 0.238 0.000 1.116 169 S CA -0.430 57.839 58.200 0.114 0.000 1.093 169 S CB 0.507 63.733 63.200 0.044 0.000 1.017 169 S HN 0.768 nan 8.310 nan 0.000 0.482 170 W N 4.766 126.072 121.300 0.010 0.000 2.656 170 W HA 0.428 5.088 4.660 0.000 0.000 0.327 170 W C -0.350 176.176 176.519 0.012 0.000 1.041 170 W CA -0.671 56.705 57.345 0.051 0.000 1.229 170 W CB 1.876 31.362 29.460 0.043 0.000 1.397 170 W HN 0.813 nan 8.180 nan 0.000 0.479 171 T N 0.902 115.283 114.554 -0.288 0.000 3.399 171 T HA 0.119 4.469 4.350 0.000 0.000 0.305 171 T C -0.313 174.272 174.700 -0.191 0.000 0.983 171 T CA -0.229 61.803 62.100 -0.114 0.000 0.967 171 T CB 0.176 68.987 68.868 -0.094 0.000 1.186 171 T HN 0.502 nan 8.240 nan 0.000 0.504 172 Q N 0.882 120.405 119.800 -0.463 0.000 2.271 172 Q HA 0.632 4.972 4.340 0.000 0.000 0.258 172 Q C 0.202 176.346 176.000 0.240 0.000 0.936 172 Q CA -0.654 55.027 55.803 -0.204 0.000 0.909 172 Q CB 1.341 29.816 28.738 -0.438 0.000 1.253 172 Q HN 0.528 nan 8.270 nan 0.000 0.440 173 G N 1.878 110.753 108.800 0.125 0.000 2.543 173 G HA2 0.240 4.200 3.960 0.000 0.000 0.290 173 G HA3 0.240 4.200 3.960 0.000 0.000 0.290 173 G C -0.569 174.417 174.900 0.144 0.000 1.310 173 G CA -0.561 44.618 45.100 0.132 0.000 1.025 173 G HN 0.631 nan 8.290 nan 0.000 0.502 174 S N -0.714 115.050 115.700 0.108 0.000 2.560 174 S HA 0.068 4.538 4.470 0.000 0.000 0.284 174 S C -0.258 174.445 174.600 0.171 0.000 1.327 174 S CA -0.231 58.048 58.200 0.132 0.000 1.055 174 S CB 0.310 63.553 63.200 0.072 0.000 0.868 174 S HN 0.448 nan 8.310 nan 0.000 0.506 175 W N 3.713 125.030 121.300 0.028 0.000 2.158 175 W HA 0.345 5.005 4.660 0.000 0.000 0.339 175 W C 0.319 176.857 176.519 0.030 0.000 1.294 175 W CA -0.097 57.266 57.345 0.031 0.000 1.231 175 W CB 0.357 29.836 29.460 0.032 0.000 1.143 175 W HN 0.608 nan 8.180 nan 0.000 0.571 176 T N 4.097 118.143 114.554 -0.847 0.000 2.876 176 T HA 0.238 4.588 4.350 0.000 0.000 0.289 176 T C 0.275 174.007 174.700 -1.613 0.000 1.014 176 T CA -0.814 60.744 62.100 -0.904 0.000 0.986 176 T CB 1.627 70.241 68.868 -0.423 0.000 1.021 176 T HN 0.672 nan 8.240 nan 0.000 0.458 177 L N 2.728 123.180 121.223 -1.285 0.000 2.013 177 L HA -0.062 4.279 4.340 0.000 0.000 0.212 177 L C 2.454 179.094 176.870 -0.383 0.000 1.073 177 L CA 2.394 56.805 54.840 -0.715 0.000 0.753 177 L CB -1.212 40.801 42.059 -0.077 0.000 0.890 177 L HN 0.954 nan 8.230 nan 0.000 0.432 178 T N -0.965 113.405 114.554 -0.306 0.000 2.701 178 T HA -0.057 4.293 4.350 0.000 0.000 0.263 178 T C 1.526 176.114 174.700 -0.188 0.000 1.040 178 T CA 1.353 63.344 62.100 -0.182 0.000 1.147 178 T CB -0.741 68.047 68.868 -0.133 0.000 0.865 178 T HN 0.581 nan 8.240 nan 0.000 0.426 179 G N -0.237 108.405 108.800 -0.263 0.000 2.719 179 G HA2 0.459 4.419 3.960 0.000 0.000 0.211 179 G HA3 0.459 4.419 3.960 0.000 0.000 0.211 179 G C 0.847 175.606 174.900 -0.235 0.000 1.140 179 G CA 0.480 45.458 45.100 -0.203 0.000 0.790 179 G HN 0.850 nan 8.290 nan 0.000 0.529 180 G N -0.079 108.428 108.800 -0.489 0.000 2.512 180 G HA2 -0.226 3.734 3.960 0.000 0.000 0.240 180 G HA3 -0.226 3.734 3.960 0.000 0.000 0.240 180 G C -0.175 174.597 174.900 -0.214 0.000 1.246 180 G CA -0.280 44.554 45.100 -0.443 0.000 0.919 180 G HN 0.575 nan 8.290 nan 0.000 0.577 181 L N 3.282 124.580 121.223 0.125 0.000 2.369 181 L HA 0.343 4.683 4.340 0.000 0.000 0.279 181 L C -1.028 175.870 176.870 0.045 0.000 1.108 181 L CA -1.387 53.546 54.840 0.156 0.000 0.852 181 L CB 0.807 42.990 42.059 0.208 0.000 1.169 181 L HN 0.515 nan 8.230 nan 0.000 0.452 182 P HA 0.078 nan 4.420 nan 0.000 0.272 182 P C -0.608 176.676 177.300 -0.026 0.000 1.230 182 P CA -0.512 62.578 63.100 -0.016 0.000 0.788 182 P CB 0.711 32.402 31.700 -0.014 0.000 0.949 183 E N 0.157 120.332 120.200 -0.041 0.000 2.384 183 E HA 0.228 4.578 4.350 0.000 0.000 0.266 183 E C 0.242 176.792 176.600 -0.083 0.000 1.012 183 E CA -0.040 56.325 56.400 -0.058 0.000 0.901 183 E CB 0.698 30.368 29.700 -0.050 0.000 0.967 183 E HN 0.501 nan 8.360 nan 0.000 0.435 184 A N 4.323 127.068 122.820 -0.125 0.000 2.561 184 A HA -0.039 4.281 4.320 0.000 0.000 0.234 184 A C 0.448 177.965 177.584 -0.112 0.000 1.055 184 A CA 0.375 52.313 52.037 -0.165 0.000 0.756 184 A CB 0.149 19.002 19.000 -0.244 0.000 0.986 184 A HN 0.506 nan 8.150 nan 0.000 0.505 185 K N 0.639 120.979 120.400 -0.100 0.000 2.149 185 K HA 0.276 4.596 4.320 0.000 0.000 0.245 185 K C -0.312 176.244 176.600 -0.073 0.000 1.024 185 K CA -0.164 56.080 56.287 -0.072 0.000 0.899 185 K CB 0.344 32.812 32.500 -0.054 0.000 1.038 185 K HN 0.547 nan 8.250 nan 0.000 0.496 186 K N 1.657 122.020 120.400 -0.061 0.000 2.227 186 K HA 0.060 4.380 4.320 0.000 0.000 0.280 186 K C 0.388 176.952 176.600 -0.060 0.000 1.041 186 K CA 0.125 56.378 56.287 -0.058 0.000 0.905 186 K CB 1.079 33.549 32.500 -0.049 0.000 1.068 186 K HN 0.484 nan 8.250 nan 0.000 0.470 187 E N 1.586 121.748 120.200 -0.063 0.000 2.119 187 E HA -0.340 4.010 4.350 0.000 0.000 0.221 187 E C 1.045 177.604 176.600 -0.069 0.000 1.062 187 E CA 2.244 58.601 56.400 -0.071 0.000 0.894 187 E CB -0.006 29.648 29.700 -0.076 0.000 0.785 187 E HN 0.794 nan 8.360 nan 0.000 0.472 188 D N 0.197 120.563 120.400 -0.058 0.000 2.393 188 D HA -0.211 4.429 4.640 0.000 0.000 0.220 188 D C 1.065 177.326 176.300 -0.066 0.000 0.974 188 D CA 1.035 55.002 54.000 -0.056 0.000 0.931 188 D CB -0.277 40.496 40.800 -0.044 0.000 0.889 188 D HN 0.364 nan 8.370 nan 0.000 0.512 189 E N -0.709 119.450 120.200 -0.068 0.000 2.400 189 E HA 0.176 4.526 4.350 0.000 0.000 0.195 189 E C 0.173 176.717 176.600 -0.095 0.000 1.012 189 E CA -0.013 56.343 56.400 -0.072 0.000 0.875 189 E CB 0.405 30.070 29.700 -0.059 0.000 0.859 189 E HN 0.321 nan 8.360 nan 0.000 0.498 190 L N 0.709 121.870 121.223 -0.103 0.000 2.322 190 L HA 0.288 4.628 4.340 0.000 0.000 0.281 190 L C -1.912 174.830 176.870 -0.213 0.000 1.014 190 L CA -1.958 52.798 54.840 -0.141 0.000 0.815 190 L CB 1.301 43.314 42.059 -0.076 0.000 1.247 190 L HN -0.214 nan 8.230 nan 0.000 0.421 191 P HA -0.087 nan 4.420 nan 0.000 0.212 191 P C 0.090 177.092 177.300 -0.496 0.000 1.180 191 P CA 1.160 63.894 63.100 -0.611 0.000 0.906 191 P CB 0.098 31.042 31.700 -1.259 0.000 0.782 192 F N -1.829 118.138 119.950 0.029 0.000 2.390 192 F HA 0.307 4.834 4.527 0.000 0.000 0.307 192 F C 1.178 177.048 175.800 0.116 0.000 1.227 192 F CA -0.291 57.743 58.000 0.056 0.000 1.179 192 F CB -0.264 38.745 39.000 0.014 0.000 1.280 192 F HN -0.009 nan 8.300 nan 0.000 0.548 193 H N -0.063 119.143 119.070 0.227 0.000 3.172 193 H HA 0.552 5.108 4.556 0.000 0.000 0.322 193 H C -1.822 173.578 175.328 0.119 0.000 1.003 193 H CA -0.659 55.469 56.048 0.133 0.000 1.466 193 H CB 1.243 31.059 29.762 0.090 0.000 1.673 193 H HN 0.458 nan 8.280 nan 0.000 0.512 194 V N 5.521 125.691 119.914 0.426 0.000 2.532 194 V HA 0.237 4.357 4.120 0.000 0.000 0.295 194 V C -0.175 176.035 176.094 0.193 0.000 1.041 194 V CA -0.697 61.751 62.300 0.246 0.000 0.926 194 V CB 1.856 33.853 31.823 0.290 0.000 0.992 194 V HN 0.479 nan 8.190 nan 0.000 0.457 195 V N 4.115 124.048 119.914 0.032 0.000 2.370 195 V HA 0.737 4.857 4.120 0.000 0.000 0.283 195 V C 0.257 176.346 176.094 -0.008 0.000 1.023 195 V CA -0.353 61.919 62.300 -0.047 0.000 0.857 195 V CB 1.536 33.255 31.823 -0.173 0.000 0.985 195 V HN 0.989 nan 8.190 nan 0.000 0.443 196 A N 5.199 127.994 122.820 -0.042 0.000 2.303 196 A HA 0.731 5.051 4.320 0.000 0.000 0.320 196 A C -1.180 176.269 177.584 -0.225 0.000 1.192 196 A CA -0.431 51.604 52.037 -0.004 0.000 0.821 196 A CB 0.515 19.577 19.000 0.103 0.000 1.188 196 A HN 0.736 nan 8.150 nan 0.000 0.492 197 Y N 1.710 121.782 120.300 -0.379 0.000 2.452 197 Y HA 0.175 4.725 4.550 0.000 0.000 0.348 197 Y C 0.535 175.878 175.900 -0.929 0.000 0.985 197 Y CA 0.134 57.824 58.100 -0.684 0.000 1.214 197 Y CB 0.950 38.858 38.460 -0.921 0.000 1.136 197 Y HN 0.730 nan 8.280 nan 0.000 0.523 198 D N 3.969 124.089 120.400 -0.467 0.000 2.416 198 D HA 0.013 4.653 4.640 0.000 0.000 0.240 198 D C -0.463 175.728 176.300 -0.182 0.000 1.250 198 D CA 0.244 54.081 54.000 -0.272 0.000 0.967 198 D CB -0.157 40.588 40.800 -0.092 0.000 1.059 198 D HN 0.290 nan 8.370 nan 0.000 0.512 199 F N 1.314 121.270 119.950 0.009 0.000 2.668 199 F HA 0.352 4.879 4.527 0.000 0.000 0.297 199 F C 1.652 177.434 175.800 -0.031 0.000 1.124 199 F CA -0.456 57.534 58.000 -0.016 0.000 1.353 199 F CB 0.168 39.128 39.000 -0.067 0.000 0.992 199 F HN 0.499 nan 8.300 nan 0.000 0.524 200 G N 0.741 109.602 108.800 0.102 0.000 2.754 200 G HA2 0.122 4.082 3.960 0.000 0.000 0.215 200 G HA3 0.122 4.082 3.960 0.000 0.000 0.215 200 G C -0.007 174.887 174.900 -0.011 0.000 1.121 200 G CA -0.494 44.615 45.100 0.014 0.000 0.954 200 G HN 0.581 nan 8.290 nan 0.000 0.511 201 A N 0.596 123.414 122.820 -0.003 0.000 2.450 201 A HA 0.617 4.937 4.320 0.000 0.000 0.255 201 A C 0.808 178.374 177.584 -0.029 0.000 1.096 201 A CA 0.290 52.327 52.037 0.001 0.000 0.778 201 A CB 0.377 19.374 19.000 -0.006 0.000 1.031 201 A HN 0.540 nan 8.150 nan 0.000 0.494 202 K N 1.743 122.141 120.400 -0.003 0.000 2.368 202 K HA 0.106 4.427 4.320 0.000 0.000 0.282 202 K C 1.003 177.548 176.600 -0.092 0.000 1.035 202 K CA -0.167 56.107 56.287 -0.022 0.000 0.973 202 K CB 0.697 33.211 32.500 0.024 0.000 0.957 202 K HN 0.725 nan 8.250 nan 0.000 0.474 203 R N 1.712 122.150 120.500 -0.103 0.000 2.127 203 R HA -0.208 4.132 4.340 0.000 0.000 0.238 203 R C 1.548 177.739 176.300 -0.182 0.000 1.134 203 R CA 1.379 57.349 56.100 -0.216 0.000 0.975 203 R CB -0.275 29.990 30.300 -0.060 0.000 0.865 203 R HN 0.544 nan 8.270 nan 0.000 0.447 204 N N 0.960 119.615 118.700 -0.075 0.000 2.289 204 N HA -0.083 4.657 4.740 0.000 0.000 0.184 204 N C 1.540 176.983 175.510 -0.112 0.000 1.016 204 N CA 0.906 53.921 53.050 -0.058 0.000 0.872 204 N CB -0.018 38.453 38.487 -0.027 0.000 0.973 204 N HN 0.170 nan 8.380 nan 0.000 0.433 205 I N 0.188 120.697 120.570 -0.101 0.000 2.127 205 I HA -0.306 3.865 4.170 0.000 0.000 0.241 205 I C 1.871 177.827 176.117 -0.269 0.000 1.075 205 I CA 0.949 62.182 61.300 -0.113 0.000 1.334 205 I CB -0.312 37.663 38.000 -0.042 0.000 1.040 205 I HN 0.163 nan 8.210 nan 0.000 0.405 206 L N -0.049 120.946 121.223 -0.379 0.000 2.012 206 L HA -0.216 4.124 4.340 0.000 0.000 0.210 206 L C 2.753 179.496 176.870 -0.211 0.000 1.073 206 L CA 1.500 56.033 54.840 -0.512 0.000 0.748 206 L CB -0.816 40.428 42.059 -1.359 0.000 0.891 206 L HN 0.160 nan 8.230 nan 0.000 0.431 207 R N -0.122 120.325 120.500 -0.089 0.000 2.083 207 R HA -0.116 4.224 4.340 0.000 0.000 0.237 207 R C 2.335 178.630 176.300 -0.008 0.000 1.137 207 R CA 1.576 57.761 56.100 0.141 0.000 0.951 207 R CB -0.251 30.147 30.300 0.163 0.000 0.851 207 R HN 0.306 nan 8.270 nan 0.000 0.434 208 M N 0.187 119.679 119.600 -0.179 0.000 2.476 208 M HA -0.085 4.395 4.480 0.000 0.000 0.262 208 M C 1.738 177.818 176.300 -0.367 0.000 1.079 208 M CA 1.015 56.111 55.300 -0.339 0.000 1.104 208 M CB 0.134 32.357 32.600 -0.629 0.000 1.409 208 M HN 0.185 nan 8.290 nan 0.000 0.467 209 L N -1.210 119.872 121.223 -0.235 0.000 2.095 209 L HA -0.109 4.231 4.340 0.000 0.000 0.204 209 L C 2.343 179.241 176.870 0.047 0.000 1.080 209 L CA 0.550 55.359 54.840 -0.051 0.000 0.759 209 L CB -0.480 41.584 42.059 0.009 0.000 0.914 209 L HN 0.051 nan 8.230 nan 0.000 0.439 210 V N -0.010 119.949 119.914 0.074 0.000 2.287 210 V HA -0.342 3.778 4.120 0.000 0.000 0.248 210 V C 2.128 178.263 176.094 0.067 0.000 1.053 210 V CA 2.031 64.402 62.300 0.118 0.000 1.027 210 V CB -0.559 31.377 31.823 0.188 0.000 0.646 210 V HN 0.439 nan 8.190 nan 0.000 0.447 211 D N 0.005 120.423 120.400 0.030 0.000 2.172 211 D HA -0.194 4.446 4.640 0.000 0.000 0.196 211 D C 2.253 178.568 176.300 0.024 0.000 0.999 211 D CA 1.375 55.379 54.000 0.007 0.000 0.856 211 D CB -0.257 40.518 40.800 -0.043 0.000 0.934 211 D HN 0.430 nan 8.370 nan 0.000 0.453 212 R N -1.034 119.493 120.500 0.046 0.000 2.320 212 R HA 0.289 4.629 4.340 0.000 0.000 0.211 212 R C 1.223 177.631 176.300 0.180 0.000 0.931 212 R CA 0.564 56.726 56.100 0.104 0.000 1.071 212 R CB 0.490 30.860 30.300 0.117 0.000 1.025 212 R HN 0.156 nan 8.270 nan 0.000 0.495 213 G N -0.177 108.696 108.800 0.122 0.000 2.148 213 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 213 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 213 G C 0.111 175.073 174.900 0.103 0.000 0.993 213 G CA -0.476 44.658 45.100 0.057 0.000 0.661 213 G HN 0.308 nan 8.290 nan 0.000 0.518 214 C N 0.353 119.778 119.300 0.208 0.000 2.398 214 C HA 0.842 5.302 4.460 0.000 0.000 0.364 214 C C 0.823 175.895 174.990 0.136 0.000 1.219 214 C CA -0.650 58.512 59.018 0.240 0.000 2.312 214 C CB 1.264 29.160 27.740 0.260 0.000 2.428 214 C HN 0.699 nan 8.230 nan 0.000 0.564 215 R N 2.080 122.650 120.500 0.116 0.000 2.439 215 R HA 0.736 5.076 4.340 0.000 0.000 0.310 215 R C -1.673 174.661 176.300 0.057 0.000 0.955 215 R CA -0.397 55.719 56.100 0.028 0.000 0.853 215 R CB 0.522 30.774 30.300 -0.081 0.000 1.171 215 R HN 0.787 nan 8.270 nan 0.000 0.449 216 L N 2.239 123.525 121.223 0.104 0.000 2.332 216 L HA 0.578 4.918 4.340 0.000 0.000 0.269 216 L C -0.174 176.748 176.870 0.087 0.000 1.016 216 L CA -1.012 53.919 54.840 0.152 0.000 0.809 216 L CB 2.382 44.533 42.059 0.153 0.000 1.280 216 L HN 0.651 nan 8.230 nan 0.000 0.447 217 T N 2.418 117.056 114.554 0.140 0.000 2.906 217 T HA 0.478 4.828 4.350 0.000 0.000 0.302 217 T C -0.415 174.212 174.700 -0.121 0.000 1.002 217 T CA -0.406 61.729 62.100 0.058 0.000 0.988 217 T CB 0.769 69.799 68.868 0.270 0.000 0.972 217 T HN 0.130 nan 8.240 nan 0.000 0.447 218 I N 4.491 124.846 120.570 -0.359 0.000 2.428 218 I HA 0.520 4.691 4.170 0.000 0.000 0.289 218 I C 0.562 176.435 176.117 -0.406 0.000 1.019 218 I CA -0.968 60.016 61.300 -0.527 0.000 1.351 218 I CB 0.584 37.972 38.000 -1.021 0.000 1.412 218 I HN 0.407 nan 8.210 nan 0.000 0.513 219 V N 4.703 124.404 119.914 -0.356 0.000 2.962 219 V HA 0.724 4.844 4.120 0.000 0.000 0.313 219 V C -2.812 173.131 176.094 -0.251 0.000 1.099 219 V CA -2.356 59.755 62.300 -0.316 0.000 0.971 219 V CB 2.114 33.636 31.823 -0.502 0.000 1.028 219 V HN 0.457 nan 8.190 nan 0.000 0.430 220 P HA 0.264 nan 4.420 nan 0.000 0.270 220 P C 0.818 178.164 177.300 0.077 0.000 1.223 220 P CA 0.639 63.737 63.100 -0.003 0.000 0.785 220 P CB 0.970 32.694 31.700 0.040 0.000 0.923 221 A N 2.496 125.423 122.820 0.178 0.000 1.917 221 A HA -0.257 4.063 4.320 0.000 0.000 0.219 221 A C 1.916 179.772 177.584 0.454 0.000 1.182 221 A CA 1.784 54.070 52.037 0.415 0.000 0.633 221 A CB -1.273 17.965 19.000 0.398 0.000 0.819 221 A HN 0.633 nan 8.150 nan 0.000 0.448 222 Q N -0.427 119.524 119.800 0.251 0.000 2.415 222 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 222 Q C -0.281 175.863 176.000 0.240 0.000 0.946 222 Q CA -0.076 55.833 55.803 0.176 0.000 0.951 222 Q CB -0.025 28.695 28.738 -0.029 0.000 1.026 222 Q HN 0.542 nan 8.270 nan 0.000 0.510 223 T N 1.202 115.951 114.554 0.324 0.000 2.928 223 T HA 0.037 4.387 4.350 0.000 0.000 0.305 223 T C 0.243 175.184 174.700 0.401 0.000 1.035 223 T CA -0.134 62.133 62.100 0.279 0.000 1.145 223 T CB 0.788 69.698 68.868 0.070 0.000 0.963 223 T HN 0.282 nan 8.240 nan 0.000 0.545 224 S N 2.491 118.346 115.700 0.258 0.000 2.548 224 S HA 0.414 4.884 4.470 0.000 0.000 0.277 224 S C 1.652 176.363 174.600 0.186 0.000 1.315 224 S CA -0.473 57.843 58.200 0.192 0.000 1.050 224 S CB 1.071 64.347 63.200 0.126 0.000 0.918 224 S HN 0.775 nan 8.310 nan 0.000 0.497 225 A N 2.919 125.736 122.820 -0.005 0.000 1.892 225 A HA -0.156 4.164 4.320 0.000 0.000 0.218 225 A C 2.023 179.646 177.584 0.065 0.000 1.188 225 A CA 2.128 54.036 52.037 -0.216 0.000 0.631 225 A CB -1.273 17.198 19.000 -0.882 0.000 0.822 225 A HN 0.915 nan 8.150 nan 0.000 0.447 226 E N 0.234 120.445 120.200 0.019 0.000 2.048 226 E HA -0.218 4.133 4.350 0.000 0.000 0.202 226 E C 1.668 178.328 176.600 0.100 0.000 1.021 226 E CA 1.824 58.257 56.400 0.055 0.000 0.825 226 E CB -0.506 29.212 29.700 0.030 0.000 0.756 226 E HN 0.664 nan 8.360 nan 0.000 0.454 227 D N -0.605 119.857 120.400 0.103 0.000 2.133 227 D HA -0.148 4.492 4.640 0.000 0.000 0.195 227 D C 1.879 178.248 176.300 0.115 0.000 0.997 227 D CA 0.977 55.035 54.000 0.097 0.000 0.840 227 D CB -0.154 40.700 40.800 0.090 0.000 0.947 227 D HN -0.020 nan 8.370 nan 0.000 0.452 228 V N 0.426 120.454 119.914 0.190 0.000 2.220 228 V HA -0.248 3.873 4.120 0.000 0.000 0.246 228 V C 2.527 178.723 176.094 0.170 0.000 1.049 228 V CA 1.348 63.775 62.300 0.213 0.000 1.003 228 V CB -0.536 31.598 31.823 0.518 0.000 0.634 228 V HN 0.291 nan 8.190 nan 0.000 0.444 229 L N -0.496 120.884 121.223 0.262 0.000 2.103 229 L HA -0.328 4.012 4.340 0.000 0.000 0.215 229 L C 2.567 179.506 176.870 0.114 0.000 1.080 229 L CA 1.927 56.888 54.840 0.202 0.000 0.764 229 L CB -0.672 41.509 42.059 0.203 0.000 0.890 229 L HN 0.361 nan 8.230 nan 0.000 0.435 230 K N -0.525 119.934 120.400 0.099 0.000 2.360 230 K HA -0.165 4.155 4.320 0.000 0.000 0.201 230 K C 1.922 178.556 176.600 0.057 0.000 1.046 230 K CA 1.209 57.539 56.287 0.071 0.000 0.940 230 K CB -0.037 32.502 32.500 0.066 0.000 0.748 230 K HN 0.402 nan 8.250 nan 0.000 0.465 231 M N -0.564 119.061 119.600 0.042 0.000 2.514 231 M HA 0.010 4.490 4.480 0.000 0.000 0.258 231 M C -0.476 175.824 176.300 -0.000 0.000 1.119 231 M CA 0.433 55.744 55.300 0.017 0.000 1.111 231 M CB -0.067 32.521 32.600 -0.020 0.000 1.390 231 M HN 0.091 nan 8.290 nan 0.000 0.475 232 N N 0.698 119.405 118.700 0.011 0.000 2.688 232 N HA -0.081 4.659 4.740 0.000 0.000 0.261 232 N C -2.762 172.736 175.510 -0.021 0.000 1.116 232 N CA -0.308 52.762 53.050 0.034 0.000 0.689 232 N CB -1.048 37.477 38.487 0.064 0.000 0.882 232 N HN 0.227 nan 8.380 nan 0.000 0.554 233 P HA 0.189 nan 4.420 nan 0.000 0.286 233 P C -0.031 177.246 177.300 -0.038 0.000 1.269 233 P CA -0.197 62.802 63.100 -0.169 0.000 0.787 233 P CB 0.940 32.509 31.700 -0.218 0.000 0.920 234 D N 1.252 121.656 120.400 0.006 0.000 2.224 234 D HA 0.037 4.677 4.640 0.000 0.000 0.205 234 D C 0.981 177.183 176.300 -0.162 0.000 0.965 234 D CA 1.245 55.282 54.000 0.062 0.000 0.852 234 D CB 0.339 41.240 40.800 0.167 0.000 0.947 234 D HN 0.563 nan 8.370 nan 0.000 0.494 235 G N 0.010 108.741 108.800 -0.115 0.000 2.733 235 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 235 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 235 G C -1.312 173.632 174.900 0.073 0.000 1.422 235 G CA -0.617 44.461 45.100 -0.038 0.000 0.942 235 G HN -0.031 nan 8.290 nan 0.000 0.510 236 I N 1.262 121.886 120.570 0.089 0.000 2.362 236 I HA 0.410 4.580 4.170 0.000 0.000 0.289 236 I C -1.136 175.036 176.117 0.093 0.000 0.994 236 I CA -0.711 60.563 61.300 -0.043 0.000 1.158 236 I CB 1.897 39.635 38.000 -0.438 0.000 1.315 236 I HN 0.418 nan 8.210 nan 0.000 0.451 237 F N 7.752 127.673 119.950 -0.048 0.000 2.444 237 F HA 0.587 5.114 4.527 0.000 0.000 0.342 237 F C -1.084 174.620 175.800 -0.161 0.000 1.121 237 F CA -0.735 57.167 58.000 -0.162 0.000 0.997 237 F CB 1.094 40.023 39.000 -0.119 0.000 1.130 237 F HN 0.184 nan 8.300 nan 0.000 0.454 238 L N 6.472 126.918 121.223 -1.295 0.000 2.277 238 L HA 0.390 4.730 4.340 0.000 0.000 0.284 238 L C 0.473 176.521 176.870 -1.371 0.000 1.028 238 L CA -0.775 53.522 54.840 -0.906 0.000 0.835 238 L CB 0.924 42.756 42.059 -0.379 0.000 1.215 238 L HN 0.741 nan 8.230 nan 0.000 0.425 239 S N 3.089 118.263 115.700 -0.877 0.000 2.598 239 S HA 0.151 4.621 4.470 0.000 0.000 0.256 239 S C 0.257 174.807 174.600 -0.083 0.000 1.350 239 S CA -0.631 57.370 58.200 -0.333 0.000 0.984 239 S CB 0.615 63.786 63.200 -0.048 0.000 0.930 239 S HN 0.765 nan 8.310 nan 0.000 0.577 240 N N 0.606 119.314 118.700 0.013 0.000 2.379 240 N HA 0.637 5.377 4.740 0.000 0.000 0.260 240 N C 0.134 175.688 175.510 0.073 0.000 1.254 240 N CA -0.061 53.004 53.050 0.024 0.000 0.958 240 N CB 0.641 39.202 38.487 0.124 0.000 1.208 240 N HN 1.057 nan 8.380 nan 0.000 0.532 241 G N -1.334 107.492 108.800 0.043 0.000 2.322 241 G HA2 0.324 4.284 3.960 0.000 0.000 0.295 241 G HA3 0.324 4.284 3.960 0.000 0.000 0.295 241 G C -3.383 171.518 174.900 0.002 0.000 1.369 241 G CA -0.851 44.270 45.100 0.036 0.000 0.821 241 G HN 0.524 nan 8.290 nan 0.000 0.536 242 P HA 0.523 nan 4.420 nan 0.000 0.281 242 P C 1.001 178.308 177.300 0.011 0.000 1.249 242 P CA 1.265 64.379 63.100 0.023 0.000 0.810 242 P CB 1.303 33.032 31.700 0.049 0.000 1.008 243 G N 1.847 110.691 108.800 0.074 0.000 2.552 243 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 243 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 243 G C -0.983 173.780 174.900 -0.228 0.000 1.234 243 G CA 0.548 45.668 45.100 0.033 0.000 0.944 243 G HN 0.780 nan 8.290 nan 0.000 0.568 244 D N -0.165 119.907 120.400 -0.547 0.000 2.756 244 D HA 0.654 5.294 4.640 0.000 0.000 0.226 244 D C -2.629 173.382 176.300 -0.481 0.000 1.186 244 D CA -1.042 52.547 54.000 -0.685 0.000 0.845 244 D CB 1.888 41.858 40.800 -1.383 0.000 1.610 244 D HN 0.364 nan 8.370 nan 0.000 0.465 245 P HA 0.459 nan 4.420 nan 0.000 0.284 245 P C -1.177 175.962 177.300 -0.269 0.000 1.253 245 P CA -0.627 62.280 63.100 -0.322 0.000 0.800 245 P CB 1.253 32.743 31.700 -0.350 0.000 0.961 246 A N 4.823 127.520 122.820 -0.205 0.000 2.366 246 A HA 0.393 4.713 4.320 0.000 0.000 0.272 246 A C -1.323 176.177 177.584 -0.140 0.000 1.135 246 A CA -1.245 50.699 52.037 -0.156 0.000 0.804 246 A CB -0.354 18.578 19.000 -0.113 0.000 1.064 246 A HN 0.393 nan 8.150 nan 0.000 0.499 247 P HA -0.185 nan 4.420 nan 0.000 0.222 247 P C 0.190 177.429 177.300 -0.102 0.000 1.142 247 P CA 1.422 64.453 63.100 -0.115 0.000 0.788 247 P CB 0.056 31.697 31.700 -0.097 0.000 0.767 248 D N 0.343 120.691 120.400 -0.087 0.000 2.097 248 D HA -0.121 4.519 4.640 0.000 0.000 0.195 248 D C 1.011 177.279 176.300 -0.054 0.000 0.989 248 D CA 0.946 54.907 54.000 -0.065 0.000 0.827 248 D CB -1.387 39.384 40.800 -0.049 0.000 0.966 248 D HN 0.357 nan 8.370 nan 0.000 0.456 249 D N -0.152 120.222 120.400 -0.044 0.000 2.362 249 D HA -0.154 4.487 4.640 0.000 0.000 0.238 249 D C 0.805 177.110 176.300 0.007 0.000 1.212 249 D CA -0.307 53.705 54.000 0.021 0.000 0.902 249 D CB 0.676 41.487 40.800 0.018 0.000 1.180 249 D HN 0.030 nan 8.370 nan 0.000 0.445 250 Y N 0.716 120.968 120.300 -0.080 0.000 2.193 250 Y HA -0.179 4.372 4.550 0.000 0.000 0.285 250 Y C 2.693 178.541 175.900 -0.088 0.000 1.166 250 Y CA 2.081 60.143 58.100 -0.063 0.000 1.181 250 Y CB -0.722 37.728 38.460 -0.017 0.000 0.976 250 Y HN 0.630 nan 8.280 nan 0.000 0.520 251 A N -0.062 122.784 122.820 0.044 0.000 1.929 251 A HA -0.109 4.211 4.320 0.000 0.000 0.216 251 A C 2.239 179.733 177.584 -0.150 0.000 1.176 251 A CA 1.372 53.369 52.037 -0.067 0.000 0.628 251 A CB -0.903 18.028 19.000 -0.114 0.000 0.816 251 A HN 0.432 nan 8.150 nan 0.000 0.444 252 I N -0.559 119.916 120.570 -0.158 0.000 2.068 252 I HA -0.304 3.866 4.170 0.000 0.000 0.238 252 I C 2.609 178.625 176.117 -0.168 0.000 1.046 252 I CA 2.094 63.294 61.300 -0.167 0.000 1.306 252 I CB -1.555 36.351 38.000 -0.156 0.000 1.023 252 I HN 0.237 nan 8.210 nan 0.000 0.399 253 T N 0.941 115.387 114.554 -0.179 0.000 2.620 253 T HA -0.280 4.070 4.350 0.000 0.000 0.267 253 T C 1.991 176.550 174.700 -0.236 0.000 1.044 253 T CA 2.233 64.210 62.100 -0.206 0.000 1.161 253 T CB -0.418 68.292 68.868 -0.263 0.000 0.862 253 T HN 0.564 nan 8.240 nan 0.000 0.438 254 A N 0.547 123.218 122.820 -0.248 0.000 1.902 254 A HA -0.034 4.286 4.320 0.000 0.000 0.217 254 A C 2.295 179.549 177.584 -0.548 0.000 1.181 254 A CA 1.404 53.207 52.037 -0.389 0.000 0.623 254 A CB -0.776 18.050 19.000 -0.290 0.000 0.818 254 A HN 0.576 nan 8.150 nan 0.000 0.443 255 I N -0.700 119.710 120.570 -0.266 0.000 2.208 255 I HA -0.345 3.825 4.170 0.000 0.000 0.245 255 I C 2.772 178.843 176.117 -0.076 0.000 1.097 255 I CA 1.678 62.944 61.300 -0.057 0.000 1.363 255 I CB -0.379 37.587 38.000 -0.056 0.000 1.051 255 I HN 0.436 nan 8.210 nan 0.000 0.413 256 Q N 0.567 120.282 119.800 -0.142 0.000 2.181 256 Q HA -0.240 4.101 4.340 0.000 0.000 0.205 256 Q C 2.093 178.029 176.000 -0.106 0.000 0.980 256 Q CA 1.524 57.263 55.803 -0.108 0.000 0.862 256 Q CB 0.020 28.687 28.738 -0.118 0.000 0.905 256 Q HN 0.483 nan 8.270 nan 0.000 0.429 257 K N -0.708 119.564 120.400 -0.212 0.000 2.228 257 K HA -0.062 4.258 4.320 0.000 0.000 0.202 257 K C 1.581 178.114 176.600 -0.113 0.000 1.051 257 K CA 0.681 56.840 56.287 -0.214 0.000 0.960 257 K CB 0.099 32.406 32.500 -0.321 0.000 0.743 257 K HN 0.131 nan 8.250 nan 0.000 0.458 258 F N 1.234 121.177 119.950 -0.012 0.000 2.293 258 F HA 0.021 4.548 4.527 0.000 0.000 0.297 258 F C 1.841 177.642 175.800 0.002 0.000 1.089 258 F CA 0.606 58.607 58.000 0.000 0.000 1.377 258 F CB -0.541 38.455 39.000 -0.007 0.000 1.051 258 F HN -0.125 nan 8.300 nan 0.000 0.511 259 L N -0.426 120.897 121.223 0.167 0.000 2.549 259 L HA -0.112 4.228 4.340 0.000 0.000 0.229 259 L C 1.666 178.579 176.870 0.073 0.000 1.158 259 L CA 0.902 55.803 54.840 0.102 0.000 0.842 259 L CB -0.588 41.509 42.059 0.062 0.000 0.952 259 L HN 0.182 nan 8.230 nan 0.000 0.452 260 E N -0.585 119.653 120.200 0.063 0.000 2.318 260 E HA -0.040 4.310 4.350 0.000 0.000 0.193 260 E C 1.221 177.864 176.600 0.072 0.000 0.998 260 E CA 0.540 56.968 56.400 0.047 0.000 0.859 260 E CB 0.358 30.069 29.700 0.019 0.000 0.812 260 E HN 0.456 nan 8.360 nan 0.000 0.492 261 T N -1.635 112.982 114.554 0.105 0.000 2.849 261 T HA 0.119 4.469 4.350 0.000 0.000 0.276 261 T C 0.521 175.301 174.700 0.133 0.000 0.971 261 T CA -0.701 61.477 62.100 0.129 0.000 0.949 261 T CB 1.071 70.039 68.868 0.166 0.000 1.093 261 T HN -0.270 nan 8.240 nan 0.000 0.545 262 D N 0.095 120.602 120.400 0.178 0.000 2.363 262 D HA 0.273 4.913 4.640 0.000 0.000 0.214 262 D C 0.557 176.936 176.300 0.132 0.000 1.093 262 D CA -0.041 54.081 54.000 0.203 0.000 0.837 262 D CB -0.095 40.860 40.800 0.258 0.000 0.948 262 D HN 0.553 nan 8.370 nan 0.000 0.507 263 I N 2.067 122.612 120.570 -0.041 0.000 2.696 263 I HA 0.095 4.265 4.170 0.000 0.000 0.284 263 I C -2.085 173.862 176.117 -0.283 0.000 1.129 263 I CA -1.634 59.358 61.300 -0.514 0.000 1.410 263 I CB 0.093 37.868 38.000 -0.374 0.000 1.399 263 I HN -0.330 nan 8.210 nan 0.000 0.579 264 P HA 0.213 nan 4.420 nan 0.000 0.276 264 P C -0.713 176.665 177.300 0.131 0.000 1.235 264 P CA -0.091 62.978 63.100 -0.050 0.000 0.772 264 P CB 1.036 32.688 31.700 -0.079 0.000 0.871 265 V N 5.231 125.252 119.914 0.178 0.000 2.540 265 V HA 0.540 4.660 4.120 0.000 0.000 0.302 265 V C -0.815 175.314 176.094 0.059 0.000 1.035 265 V CA -0.435 61.924 62.300 0.098 0.000 0.873 265 V CB 1.560 33.393 31.823 0.017 0.000 0.992 265 V HN 0.390 nan 8.190 nan 0.000 0.428 266 F N 3.627 123.326 119.950 -0.418 0.000 2.585 266 F HA 0.837 5.364 4.527 0.000 0.000 0.319 266 F C 0.092 175.512 175.800 -0.633 0.000 1.165 266 F CA -0.893 56.648 58.000 -0.764 0.000 0.949 266 F CB 1.709 39.843 39.000 -1.443 0.000 1.218 266 F HN 0.572 nan 8.300 nan 0.000 0.453 267 G N 5.819 114.119 108.800 -0.834 0.000 2.498 267 G HA2 0.690 4.650 3.960 0.000 0.000 0.312 267 G HA3 0.690 4.650 3.960 0.000 0.000 0.312 267 G C -1.626 172.741 174.900 -0.888 0.000 1.230 267 G CA -0.823 43.720 45.100 -0.929 0.000 0.968 267 G HN 0.612 nan 8.290 nan 0.000 0.481 268 I N 0.838 120.975 120.570 -0.723 0.000 2.436 268 I HA 0.283 4.453 4.170 0.000 0.000 0.289 268 I C 0.902 176.787 176.117 -0.387 0.000 1.010 268 I CA -0.460 60.548 61.300 -0.487 0.000 1.098 268 I CB 1.391 39.205 38.000 -0.311 0.000 1.266 268 I HN 0.880 nan 8.210 nan 0.000 0.434 269 C N 4.293 123.340 119.300 -0.422 0.000 5.145 269 C HA -0.337 4.123 4.460 0.000 0.000 0.287 269 C C 2.057 176.922 174.990 -0.208 0.000 2.128 269 C CA 1.526 60.321 59.018 -0.372 0.000 1.936 269 C CB -1.611 25.903 27.740 -0.377 0.000 3.230 269 C HN 0.878 nan 8.230 nan 0.000 0.589 270 L N 2.351 123.475 121.223 -0.166 0.000 2.012 270 L HA 0.135 4.475 4.340 0.000 0.000 0.210 270 L C 2.489 179.227 176.870 -0.220 0.000 1.073 270 L CA 3.526 58.263 54.840 -0.171 0.000 0.748 270 L CB -1.466 40.511 42.059 -0.138 0.000 0.891 270 L HN 0.883 nan 8.230 nan 0.000 0.431 271 G N -1.795 106.879 108.800 -0.211 0.000 2.513 271 G HA2 -0.447 3.514 3.960 0.000 0.000 0.219 271 G HA3 -0.447 3.514 3.960 0.000 0.000 0.219 271 G C 1.574 176.315 174.900 -0.265 0.000 1.160 271 G CA 1.353 46.288 45.100 -0.274 0.000 0.767 271 G HN 0.664 nan 8.290 nan 0.000 0.571 272 H N 0.276 119.135 119.070 -0.351 0.000 2.321 272 H HA -0.027 4.529 4.556 0.000 0.000 0.300 272 H C 2.682 177.866 175.328 -0.241 0.000 1.087 272 H CA 2.216 58.085 56.048 -0.297 0.000 1.319 272 H CB -0.228 29.341 29.762 -0.321 0.000 1.379 272 H HN 0.424 nan 8.280 nan 0.000 0.501 273 Q N 0.012 119.659 119.800 -0.254 0.000 2.096 273 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 273 Q C 2.573 178.391 176.000 -0.304 0.000 0.982 273 Q CA 1.757 57.380 55.803 -0.300 0.000 0.850 273 Q CB -0.098 28.519 28.738 -0.202 0.000 0.901 273 Q HN 0.482 nan 8.270 nan 0.000 0.422 274 L N -0.102 120.942 121.223 -0.299 0.000 1.970 274 L HA -0.244 4.096 4.340 0.000 0.000 0.212 274 L C 2.340 179.067 176.870 -0.238 0.000 1.071 274 L CA 0.883 55.549 54.840 -0.290 0.000 0.751 274 L CB -0.575 41.285 42.059 -0.332 0.000 0.889 274 L HN 0.317 nan 8.230 nan 0.000 0.432 275 L N 0.137 121.219 121.223 -0.235 0.000 2.081 275 L HA -0.214 4.126 4.340 0.000 0.000 0.212 275 L C 2.541 179.298 176.870 -0.189 0.000 1.080 275 L CA 2.157 56.884 54.840 -0.188 0.000 0.754 275 L CB -0.818 41.132 42.059 -0.181 0.000 0.893 275 L HN 0.200 nan 8.230 nan 0.000 0.433 276 A N -0.920 121.738 122.820 -0.270 0.000 1.930 276 A HA -0.100 4.220 4.320 0.000 0.000 0.217 276 A C 2.246 179.726 177.584 -0.174 0.000 1.175 276 A CA 1.665 53.556 52.037 -0.243 0.000 0.627 276 A CB -0.697 18.083 19.000 -0.366 0.000 0.815 276 A HN 0.491 nan 8.150 nan 0.000 0.443 277 L N -0.644 120.467 121.223 -0.185 0.000 1.994 277 L HA -0.169 4.171 4.340 0.000 0.000 0.208 277 L C 2.956 179.750 176.870 -0.128 0.000 1.071 277 L CA 1.126 55.874 54.840 -0.153 0.000 0.745 277 L CB -0.587 41.368 42.059 -0.174 0.000 0.892 277 L HN 0.394 nan 8.230 nan 0.000 0.431 278 A N -1.188 121.552 122.820 -0.135 0.000 2.234 278 A HA -0.139 4.181 4.320 0.000 0.000 0.216 278 A C 2.174 179.708 177.584 -0.083 0.000 1.167 278 A CA 1.794 53.764 52.037 -0.112 0.000 0.698 278 A CB -0.363 18.570 19.000 -0.112 0.000 0.779 278 A HN 0.419 nan 8.150 nan 0.000 0.475 279 S N -2.373 113.278 115.700 -0.082 0.000 2.559 279 S HA 0.420 4.890 4.470 0.000 0.000 0.226 279 S C 1.091 175.659 174.600 -0.052 0.000 1.000 279 S CA 0.523 58.690 58.200 -0.055 0.000 0.948 279 S CB 0.633 63.806 63.200 -0.044 0.000 0.870 279 S HN 1.611 nan 8.310 nan 0.000 0.497 280 G N 1.486 110.246 108.800 -0.066 0.000 2.141 280 G HA2 -0.030 3.930 3.960 0.000 0.000 0.195 280 G HA3 -0.030 3.930 3.960 0.000 0.000 0.195 280 G C 0.015 174.879 174.900 -0.059 0.000 1.012 280 G CA -0.111 44.955 45.100 -0.058 0.000 0.696 280 G HN 0.762 nan 8.290 nan 0.000 0.508 281 A N -0.389 122.385 122.820 -0.077 0.000 2.261 281 A HA 0.884 5.204 4.320 0.000 0.000 0.323 281 A C 0.167 177.702 177.584 -0.081 0.000 1.107 281 A CA -0.594 51.397 52.037 -0.076 0.000 0.883 281 A CB 1.066 20.009 19.000 -0.095 0.000 1.251 281 A HN 0.199 nan 8.150 nan 0.000 0.502 282 K N 1.321 121.680 120.400 -0.068 0.000 2.292 282 K HA 0.472 4.792 4.320 0.000 0.000 0.257 282 K C -0.533 176.035 176.600 -0.054 0.000 0.940 282 K CA -0.266 55.986 56.287 -0.059 0.000 0.811 282 K CB 1.763 34.240 32.500 -0.038 0.000 1.120 282 K HN 0.895 nan 8.250 nan 0.000 0.428 283 T N -1.573 112.949 114.554 -0.054 0.000 2.929 283 T HA 0.614 4.964 4.350 0.000 0.000 0.284 283 T C 0.198 174.922 174.700 0.039 0.000 1.014 283 T CA -0.777 61.310 62.100 -0.021 0.000 1.051 283 T CB 1.384 70.224 68.868 -0.045 0.000 1.028 283 T HN 0.343 nan 8.240 nan 0.000 0.485 284 V N -0.580 119.388 119.914 0.089 0.000 2.914 284 V HA 0.713 4.833 4.120 0.000 0.000 0.314 284 V C -0.503 175.684 176.094 0.155 0.000 1.084 284 V CA -1.266 61.095 62.300 0.101 0.000 0.963 284 V CB 1.842 33.681 31.823 0.027 0.000 1.025 284 V HN 1.128 nan 8.190 nan 0.000 0.432 285 K N 3.165 123.610 120.400 0.075 0.000 2.143 285 K HA 0.598 4.918 4.320 0.000 0.000 0.272 285 K C -0.530 175.925 176.600 -0.241 0.000 1.001 285 K CA -0.692 55.444 56.287 -0.251 0.000 0.915 285 K CB 1.424 33.729 32.500 -0.325 0.000 1.047 285 K HN 0.851 nan 8.250 nan 0.000 0.458 286 M N 2.902 122.287 119.600 -0.359 0.000 2.359 286 M HA 0.127 4.607 4.480 0.000 0.000 0.322 286 M C 1.391 177.541 176.300 -0.250 0.000 1.166 286 M CA -0.076 55.044 55.300 -0.301 0.000 1.067 286 M CB 1.453 33.801 32.600 -0.419 0.000 1.523 286 M HN 0.647 nan 8.290 nan 0.000 0.467 287 K N 1.492 121.772 120.400 -0.201 0.000 2.000 287 K HA -0.202 4.118 4.320 0.000 0.000 0.218 287 K C 1.042 177.664 176.600 0.036 0.000 1.053 287 K CA 2.455 58.711 56.287 -0.053 0.000 0.946 287 K CB 0.018 32.545 32.500 0.045 0.000 0.723 287 K HN 0.715 nan 8.250 nan 0.000 0.446 288 F N -2.613 117.314 119.950 -0.038 0.000 2.831 288 F HA 0.430 4.957 4.527 0.000 0.000 0.334 288 F C 0.562 176.326 175.800 -0.060 0.000 1.071 288 F CA 0.010 57.996 58.000 -0.024 0.000 1.172 288 F CB 0.267 39.311 39.000 0.074 0.000 1.054 288 F HN 0.260 nan 8.300 nan 0.000 0.572 289 G N 1.189 109.637 108.800 -0.587 0.000 2.681 289 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 289 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 289 G C -1.197 173.342 174.900 -0.601 0.000 1.353 289 G CA -0.328 44.392 45.100 -0.632 0.000 0.872 289 G HN 0.760 nan 8.290 nan 0.000 0.557 290 H N 0.209 118.726 119.070 -0.922 0.000 2.708 290 H HA 0.588 5.144 4.556 0.000 0.000 0.320 290 H C -0.855 174.040 175.328 -0.722 0.000 0.991 290 H CA -0.603 55.073 56.048 -0.619 0.000 1.243 290 H CB 1.241 30.620 29.762 -0.639 0.000 1.446 290 H HN 0.601 nan 8.280 nan 0.000 0.502 291 H N 2.150 121.257 119.070 0.063 0.000 3.172 291 H HA 0.547 5.104 4.556 0.000 0.000 0.322 291 H C 0.024 175.439 175.328 0.146 0.000 1.003 291 H CA -0.499 55.603 56.048 0.089 0.000 1.466 291 H CB 1.767 31.562 29.762 0.055 0.000 1.673 291 H HN 0.956 nan 8.280 nan 0.000 0.512 292 G N 0.200 109.154 108.800 0.256 0.000 2.315 292 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 292 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 292 G C -0.322 174.697 174.900 0.199 0.000 1.300 292 G CA -0.254 44.991 45.100 0.241 0.000 0.843 292 G HN 0.682 nan 8.290 nan 0.000 0.527 293 G N -0.507 108.399 108.800 0.176 0.000 4.100 293 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 293 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 293 G C 0.373 175.349 174.900 0.127 0.000 1.040 293 G CA 0.628 45.813 45.100 0.141 0.000 0.829 293 G HN 1.022 nan 8.290 nan 0.000 0.505 294 N N -0.905 117.886 118.700 0.151 0.000 2.299 294 N HA 0.076 4.816 4.740 0.000 0.000 0.246 294 N C -0.453 175.058 175.510 0.002 0.000 1.254 294 N CA -0.625 52.489 53.050 0.106 0.000 0.879 294 N CB -0.489 38.088 38.487 0.149 0.000 1.214 294 N HN 0.299 nan 8.380 nan 0.000 0.510 295 H N 2.859 121.849 119.070 -0.133 0.000 3.017 295 H HA 0.196 4.752 4.556 0.000 0.000 0.276 295 H C -2.141 172.915 175.328 -0.453 0.000 1.062 295 H CA -1.074 54.700 56.048 -0.457 0.000 1.486 295 H CB 0.902 30.482 29.762 -0.302 0.000 1.507 295 H HN 0.150 nan 8.280 nan 0.000 0.508 296 P HA 0.018 nan 4.420 nan 0.000 0.282 296 P C -0.989 176.254 177.300 -0.095 0.000 1.274 296 P CA -0.096 62.813 63.100 -0.319 0.000 0.770 296 P CB 1.229 32.710 31.700 -0.366 0.000 0.867 297 V N 5.034 124.973 119.914 0.042 0.000 2.444 297 V HA 0.309 4.429 4.120 0.000 0.000 0.294 297 V C 0.431 176.624 176.094 0.165 0.000 1.022 297 V CA -0.684 61.694 62.300 0.131 0.000 0.850 297 V CB 1.783 33.721 31.823 0.192 0.000 0.992 297 V HN 0.450 nan 8.190 nan 0.000 0.426 298 K N 3.273 123.770 120.400 0.161 0.000 2.201 298 K HA 0.294 4.614 4.320 0.000 0.000 0.278 298 K C -0.430 176.289 176.600 0.199 0.000 1.027 298 K CA -0.559 55.817 56.287 0.149 0.000 0.909 298 K CB 0.948 33.502 32.500 0.090 0.000 1.062 298 K HN 0.709 nan 8.250 nan 0.000 0.465 299 D N 4.896 125.394 120.400 0.164 0.000 2.374 299 D HA -0.017 4.623 4.640 0.000 0.000 0.240 299 D C 1.190 177.446 176.300 -0.074 0.000 1.229 299 D CA -0.429 53.556 54.000 -0.024 0.000 0.895 299 D CB 1.046 41.847 40.800 0.000 0.000 1.046 299 D HN 0.390 nan 8.370 nan 0.000 0.498 300 V N 1.940 121.795 119.914 -0.099 0.000 2.594 300 V HA -0.167 3.953 4.120 0.000 0.000 0.253 300 V C 1.822 177.875 176.094 -0.068 0.000 1.069 300 V CA 1.352 63.621 62.300 -0.051 0.000 1.082 300 V CB -0.721 31.083 31.823 -0.032 0.000 0.680 300 V HN 0.391 nan 8.190 nan 0.000 0.469 301 E N 0.638 120.766 120.200 -0.119 0.000 2.204 301 E HA -0.113 4.237 4.350 0.000 0.000 0.194 301 E C 1.862 178.418 176.600 -0.072 0.000 0.989 301 E CA 1.405 57.745 56.400 -0.100 0.000 0.824 301 E CB -0.002 29.618 29.700 -0.134 0.000 0.756 301 E HN 0.708 nan 8.360 nan 0.000 0.477 302 K N -0.614 119.748 120.400 -0.063 0.000 2.402 302 K HA 0.146 4.466 4.320 0.000 0.000 0.204 302 K C -0.019 176.570 176.600 -0.017 0.000 1.056 302 K CA -0.014 56.251 56.287 -0.037 0.000 1.069 302 K CB 0.705 33.186 32.500 -0.032 0.000 0.888 302 K HN -0.090 nan 8.250 nan 0.000 0.546 303 N N 1.177 119.868 118.700 -0.015 0.000 2.738 303 N HA -0.149 4.592 4.740 0.000 0.000 0.249 303 N C -1.076 174.442 175.510 0.014 0.000 1.047 303 N CA 0.789 53.841 53.050 0.002 0.000 0.707 303 N CB -1.036 37.453 38.487 0.003 0.000 0.937 303 N HN 0.179 nan 8.380 nan 0.000 0.545 304 V N -3.017 116.911 119.914 0.023 0.000 2.914 304 V HA 0.889 5.009 4.120 0.000 0.000 0.314 304 V C 0.360 176.487 176.094 0.055 0.000 1.084 304 V CA -0.961 61.359 62.300 0.034 0.000 0.963 304 V CB 2.383 34.223 31.823 0.028 0.000 1.025 304 V HN -0.059 nan 8.190 nan 0.000 0.432 305 V N 4.759 124.701 119.914 0.048 0.000 2.483 305 V HA 0.647 4.767 4.120 0.000 0.000 0.295 305 V C 0.145 176.272 176.094 0.055 0.000 1.035 305 V CA -0.432 61.901 62.300 0.054 0.000 0.896 305 V CB 1.530 33.373 31.823 0.034 0.000 0.986 305 V HN 1.072 nan 8.190 nan 0.000 0.447 306 M N 4.185 123.827 119.600 0.070 0.000 2.464 306 M HA 0.702 5.183 4.480 0.000 0.000 0.308 306 M C -1.539 174.793 176.300 0.053 0.000 1.127 306 M CA -0.782 54.557 55.300 0.064 0.000 0.913 306 M CB 2.222 34.862 32.600 0.067 0.000 1.689 306 M HN 0.211 nan 8.290 nan 0.000 0.445 307 I N 3.263 123.859 120.570 0.045 0.000 2.342 307 I HA 0.496 4.667 4.170 0.000 0.000 0.291 307 I C 0.466 176.628 176.117 0.076 0.000 1.010 307 I CA 0.018 61.337 61.300 0.033 0.000 1.308 307 I CB 0.794 38.811 38.000 0.027 0.000 1.400 307 I HN 0.955 nan 8.210 nan 0.000 0.488 308 T N 2.064 116.674 114.554 0.093 0.000 2.864 308 T HA 0.852 5.202 4.350 0.000 0.000 0.289 308 T C -0.433 174.352 174.700 0.142 0.000 1.082 308 T CA -1.014 61.170 62.100 0.139 0.000 1.009 308 T CB 1.962 70.938 68.868 0.181 0.000 1.234 308 T HN 0.626 nan 8.240 nan 0.000 0.526 309 A N 1.714 124.634 122.820 0.168 0.000 2.269 309 A HA 0.637 4.957 4.320 0.000 0.000 0.302 309 A C -0.072 177.631 177.584 0.198 0.000 1.266 309 A CA -0.620 51.517 52.037 0.167 0.000 0.894 309 A CB 0.192 19.290 19.000 0.163 0.000 1.147 309 A HN 0.625 nan 8.150 nan 0.000 0.537 310 Q N 1.327 121.221 119.800 0.157 0.000 2.345 310 Q HA 0.474 4.814 4.340 0.000 0.000 0.268 310 Q C -1.169 174.911 176.000 0.133 0.000 1.054 310 Q CA -0.622 55.277 55.803 0.160 0.000 0.835 310 Q CB 2.215 30.961 28.738 0.013 0.000 1.339 310 Q HN 0.740 nan 8.270 nan 0.000 0.447 311 N N 1.479 120.270 118.700 0.151 0.000 3.153 311 N HA 0.121 4.861 4.740 0.000 0.000 0.208 311 N C -2.156 173.346 175.510 -0.014 0.000 1.462 311 N CA -0.204 52.836 53.050 -0.017 0.000 0.754 311 N CB 0.232 38.678 38.487 -0.069 0.000 1.558 311 N HN 0.775 nan 8.380 nan 0.000 0.605 312 H N -1.792 117.042 119.070 -0.394 0.000 3.079 312 H HA 0.617 5.173 4.556 0.000 0.000 0.356 312 H C 0.247 175.369 175.328 -0.343 0.000 1.221 312 H CA -0.945 54.952 56.048 -0.252 0.000 1.185 312 H CB 1.172 30.822 29.762 -0.186 0.000 1.882 312 H HN 0.099 nan 8.280 nan 0.000 0.543 313 G N 0.652 109.362 108.800 -0.150 0.000 2.944 313 G HA2 0.230 4.190 3.960 0.000 0.000 0.223 313 G HA3 0.230 4.190 3.960 0.000 0.000 0.223 313 G C -0.699 173.895 174.900 -0.511 0.000 1.071 313 G CA -0.072 44.829 45.100 -0.333 0.000 0.806 313 G HN 0.339 nan 8.290 nan 0.000 0.538 314 F N 0.460 120.395 119.950 -0.025 0.000 2.561 314 F HA 0.795 5.322 4.527 0.000 0.000 0.321 314 F C 0.274 176.078 175.800 0.005 0.000 1.065 314 F CA -1.038 56.944 58.000 -0.029 0.000 0.934 314 F CB 2.504 41.476 39.000 -0.046 0.000 1.215 314 F HN 0.097 nan 8.300 nan 0.000 0.471 315 A N 0.753 123.664 122.820 0.152 0.000 2.587 315 A HA 0.727 5.047 4.320 0.000 0.000 0.293 315 A C -1.694 175.908 177.584 0.029 0.000 1.087 315 A CA -0.779 51.295 52.037 0.061 0.000 0.692 315 A CB 1.278 20.288 19.000 0.017 0.000 1.291 315 A HN 0.469 nan 8.150 nan 0.000 0.407 316 V N 2.503 122.422 119.914 0.009 0.000 2.415 316 V HA 0.114 4.234 4.120 0.000 0.000 0.267 316 V C 0.122 176.209 176.094 -0.012 0.000 1.042 316 V CA -0.054 62.226 62.300 -0.033 0.000 1.000 316 V CB 0.746 32.514 31.823 -0.091 0.000 1.015 316 V HN 0.844 nan 8.190 nan 0.000 0.478 317 D N 4.107 124.496 120.400 -0.017 0.000 2.389 317 D HA -0.048 4.592 4.640 0.000 0.000 0.263 317 D C 1.236 177.533 176.300 -0.006 0.000 1.255 317 D CA 0.307 54.303 54.000 -0.008 0.000 0.914 317 D CB 0.920 41.714 40.800 -0.009 0.000 1.116 317 D HN 0.773 nan 8.370 nan 0.000 0.502 318 E N 3.566 123.770 120.200 0.007 0.000 2.110 318 E HA -0.228 4.122 4.350 0.000 0.000 0.193 318 E C 1.602 178.207 176.600 0.009 0.000 0.988 318 E CA 1.277 57.685 56.400 0.014 0.000 0.804 318 E CB 0.038 29.755 29.700 0.027 0.000 0.745 318 E HN 0.519 nan 8.360 nan 0.000 0.458 319 A N 0.382 123.206 122.820 0.007 0.000 2.015 319 A HA -0.118 4.202 4.320 0.000 0.000 0.219 319 A C 2.234 179.818 177.584 -0.001 0.000 1.163 319 A CA 1.713 53.752 52.037 0.005 0.000 0.646 319 A CB -0.714 18.290 19.000 0.005 0.000 0.806 319 A HN 0.438 nan 8.150 nan 0.000 0.448 320 T N -2.722 111.827 114.554 -0.007 0.000 3.223 320 T HA 0.479 4.829 4.350 0.000 0.000 0.259 320 T C 0.009 174.698 174.700 -0.018 0.000 1.015 320 T CA -0.433 61.658 62.100 -0.014 0.000 0.908 320 T CB -0.560 68.297 68.868 -0.019 0.000 1.054 320 T HN -0.005 nan 8.240 nan 0.000 0.567 321 L N 4.088 125.304 121.223 -0.012 0.000 2.360 321 L HA 0.421 4.761 4.340 0.000 0.000 0.276 321 L C -1.853 175.010 176.870 -0.010 0.000 1.121 321 L CA -1.870 52.962 54.840 -0.014 0.000 0.845 321 L CB 0.529 42.587 42.059 -0.001 0.000 1.143 321 L HN 0.157 nan 8.230 nan 0.000 0.452 322 P HA 0.068 nan 4.420 nan 0.000 0.272 322 P C -0.044 177.256 177.300 -0.000 0.000 1.223 322 P CA -0.352 62.742 63.100 -0.010 0.000 0.784 322 P CB 0.715 32.406 31.700 -0.014 0.000 0.923 323 A N 2.395 125.215 122.820 0.001 0.000 2.178 323 A HA -0.181 4.139 4.320 0.000 0.000 0.218 323 A C 1.520 179.110 177.584 0.011 0.000 1.157 323 A CA 1.412 53.452 52.037 0.005 0.000 0.689 323 A CB -1.428 17.573 19.000 0.002 0.000 0.787 323 A HN 0.807 nan 8.150 nan 0.000 0.465 324 N N -1.157 117.551 118.700 0.013 0.000 2.336 324 N HA 0.205 4.945 4.740 0.000 0.000 0.189 324 N C -0.171 175.366 175.510 0.043 0.000 1.113 324 N CA -0.188 52.877 53.050 0.025 0.000 0.858 324 N CB 0.143 38.645 38.487 0.024 0.000 0.970 324 N HN 0.336 nan 8.380 nan 0.000 0.471 325 L N 2.216 123.462 121.223 0.038 0.000 2.319 325 L HA 0.403 4.743 4.340 0.000 0.000 0.281 325 L C -0.412 176.494 176.870 0.059 0.000 1.005 325 L CA -0.995 53.879 54.840 0.058 0.000 0.828 325 L CB 1.597 43.675 42.059 0.030 0.000 1.227 325 L HN 0.278 nan 8.230 nan 0.000 0.415 326 R N 2.967 123.520 120.500 0.088 0.000 2.460 326 R HA 0.582 4.922 4.340 0.000 0.000 0.303 326 R C -1.157 175.205 176.300 0.103 0.000 0.968 326 R CA -0.730 55.413 56.100 0.073 0.000 0.889 326 R CB 1.655 31.983 30.300 0.048 0.000 1.123 326 R HN 0.244 nan 8.270 nan 0.000 0.455 327 V N 3.775 123.734 119.914 0.076 0.000 2.485 327 V HA -0.001 4.119 4.120 0.000 0.000 0.287 327 V C 1.345 177.482 176.094 0.073 0.000 1.022 327 V CA 0.780 63.133 62.300 0.088 0.000 1.067 327 V CB 0.855 32.716 31.823 0.064 0.000 0.967 327 V HN 1.119 nan 8.190 nan 0.000 0.479 328 T N 1.119 115.742 114.554 0.115 0.000 3.000 328 T HA 0.209 4.559 4.350 0.000 0.000 0.248 328 T C 0.407 174.939 174.700 -0.281 0.000 1.034 328 T CA 0.224 62.302 62.100 -0.036 0.000 1.060 328 T CB 0.129 69.016 68.868 0.033 0.000 0.983 328 T HN 0.682 nan 8.240 nan 0.000 0.482 329 H N -0.203 118.951 119.070 0.140 0.000 3.012 329 H HA 0.759 5.315 4.556 0.000 0.000 0.367 329 H C -1.187 174.187 175.328 0.076 0.000 1.211 329 H CA -0.910 55.219 56.048 0.134 0.000 1.139 329 H CB 1.811 31.724 29.762 0.251 0.000 1.838 329 H HN 0.070 nan 8.280 nan 0.000 0.550 330 K N 0.423 120.942 120.400 0.198 0.000 2.477 330 K HA 0.497 4.817 4.320 0.000 0.000 0.255 330 K C -0.655 176.021 176.600 0.127 0.000 0.952 330 K CA -1.031 55.332 56.287 0.126 0.000 0.826 330 K CB 2.796 35.357 32.500 0.102 0.000 1.331 330 K HN 0.519 nan 8.250 nan 0.000 0.437 331 S N 1.428 117.211 115.700 0.139 0.000 2.549 331 S HA 0.107 4.578 4.470 0.000 0.000 0.279 331 S C 0.701 175.395 174.600 0.158 0.000 1.321 331 S CA -0.453 57.867 58.200 0.199 0.000 1.054 331 S CB 0.363 63.812 63.200 0.415 0.000 0.899 331 S HN 0.499 nan 8.310 nan 0.000 0.497 332 L N 4.735 126.003 121.223 0.075 0.000 2.558 332 L HA 0.304 4.644 4.340 0.000 0.000 0.225 332 L C 1.327 178.291 176.870 0.157 0.000 1.128 332 L CA 0.908 55.784 54.840 0.061 0.000 0.868 332 L CB -0.869 41.191 42.059 0.001 0.000 1.006 332 L HN 0.701 nan 8.230 nan 0.000 0.454 333 F N 0.347 120.263 119.950 -0.055 0.000 2.220 333 F HA -0.022 4.505 4.527 0.000 0.000 0.290 333 F C 1.931 177.748 175.800 0.029 0.000 1.080 333 F CA 1.184 59.121 58.000 -0.106 0.000 1.318 333 F CB -0.323 38.458 39.000 -0.365 0.000 1.063 333 F HN 0.330 nan 8.300 nan 0.000 0.498 334 D N -2.879 117.721 120.400 0.334 0.000 2.520 334 D HA 0.204 4.844 4.640 0.000 0.000 0.223 334 D C 1.602 178.012 176.300 0.183 0.000 1.186 334 D CA 0.799 54.946 54.000 0.244 0.000 0.821 334 D CB -0.062 40.901 40.800 0.272 0.000 1.072 334 D HN 0.282 nan 8.370 nan 0.000 0.518 335 G N 0.828 109.740 108.800 0.187 0.000 2.168 335 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 335 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 335 G C 0.604 175.579 174.900 0.124 0.000 0.977 335 G CA 0.823 46.004 45.100 0.135 0.000 0.659 335 G HN 0.844 nan 8.290 nan 0.000 0.533 336 T N -1.346 113.302 114.554 0.158 0.000 2.855 336 T HA 0.480 4.831 4.350 0.000 0.000 0.314 336 T C 0.689 175.441 174.700 0.087 0.000 1.077 336 T CA -0.061 62.105 62.100 0.110 0.000 1.095 336 T CB 1.766 70.691 68.868 0.095 0.000 0.987 336 T HN 1.128 nan 8.240 nan 0.000 0.546 337 L N 2.034 123.288 121.223 0.052 0.000 2.462 337 L HA 0.210 4.550 4.340 0.000 0.000 0.272 337 L C 1.081 177.931 176.870 -0.034 0.000 1.166 337 L CA 0.561 55.430 54.840 0.047 0.000 0.880 337 L CB 0.235 42.337 42.059 0.071 0.000 1.142 337 L HN 0.714 nan 8.230 nan 0.000 0.473 338 Q N 3.647 123.410 119.800 -0.061 0.000 2.422 338 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 338 Q C 0.296 176.049 176.000 -0.412 0.000 0.864 338 Q CA 0.653 56.239 55.803 -0.361 0.000 0.968 338 Q CB 1.265 29.777 28.738 -0.376 0.000 1.130 338 Q HN 0.816 nan 8.270 nan 0.000 0.556 339 G N 1.364 110.236 108.800 0.120 0.000 2.612 339 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 339 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 339 G C -0.921 174.222 174.900 0.406 0.000 1.336 339 G CA -0.499 44.849 45.100 0.413 0.000 0.953 339 G HN 0.124 nan 8.290 nan 0.000 0.482 340 I N -1.373 119.448 120.570 0.418 0.000 2.827 340 I HA 0.687 4.857 4.170 0.000 0.000 0.298 340 I C -2.053 174.278 176.117 0.357 0.000 1.235 340 I CA -1.112 60.374 61.300 0.310 0.000 1.021 340 I CB 2.963 41.072 38.000 0.183 0.000 1.259 340 I HN 0.515 nan 8.210 nan 0.000 0.427 341 H N 3.936 123.145 119.070 0.231 0.000 2.759 341 H HA 0.506 5.062 4.556 0.000 0.000 0.354 341 H C -1.135 174.276 175.328 0.140 0.000 1.074 341 H CA -0.738 55.451 56.048 0.235 0.000 1.226 341 H CB 2.387 32.258 29.762 0.181 0.000 1.648 341 H HN 0.544 nan 8.280 nan 0.000 0.529 342 R N 2.393 123.272 120.500 0.632 0.000 2.296 342 R HA 0.051 4.391 4.340 0.000 0.000 0.323 342 R C 1.242 177.655 176.300 0.190 0.000 1.067 342 R CA 0.347 56.637 56.100 0.317 0.000 0.946 342 R CB 0.304 30.749 30.300 0.241 0.000 0.991 342 R HN 0.844 nan 8.270 nan 0.000 0.448 343 T N -1.220 113.379 114.554 0.074 0.000 2.759 343 T HA -0.190 4.160 4.350 0.000 0.000 0.269 343 T C 1.108 175.807 174.700 -0.001 0.000 1.042 343 T CA 1.612 63.709 62.100 -0.005 0.000 1.140 343 T CB 0.016 68.885 68.868 0.002 0.000 0.864 343 T HN 0.599 nan 8.240 nan 0.000 0.455 344 D N 0.209 120.631 120.400 0.037 0.000 2.355 344 D HA 0.088 4.728 4.640 0.000 0.000 0.206 344 D C 0.862 177.202 176.300 0.066 0.000 1.010 344 D CA 0.289 54.313 54.000 0.040 0.000 0.875 344 D CB 0.177 41.000 40.800 0.038 0.000 0.966 344 D HN 0.200 nan 8.370 nan 0.000 0.512 345 K N 0.188 120.652 120.400 0.107 0.000 2.331 345 K HA 0.417 4.737 4.320 0.000 0.000 0.238 345 K C -2.439 174.287 176.600 0.210 0.000 1.058 345 K CA -2.051 54.315 56.287 0.132 0.000 0.871 345 K CB 1.367 33.938 32.500 0.119 0.000 1.292 345 K HN -0.187 nan 8.250 nan 0.000 0.470 346 P HA 0.269 nan 4.420 nan 0.000 0.227 346 P C -1.123 176.326 177.300 0.248 0.000 1.801 346 P CA -0.155 63.084 63.100 0.231 0.000 0.971 346 P CB 0.146 31.917 31.700 0.118 0.000 1.653 347 A N 1.205 124.192 122.820 0.278 0.000 2.342 347 A HA 0.840 5.160 4.320 0.000 0.000 0.323 347 A C -0.712 176.944 177.584 0.120 0.000 1.125 347 A CA -0.681 51.474 52.037 0.197 0.000 0.785 347 A CB 1.116 20.196 19.000 0.132 0.000 1.221 347 A HN 0.266 nan 8.150 nan 0.000 0.463 348 F N 0.395 120.229 119.950 -0.194 0.000 2.693 348 F HA 0.809 5.336 4.527 0.000 0.000 0.309 348 F C -0.399 175.467 175.800 0.110 0.000 1.129 348 F CA -0.278 57.612 58.000 -0.182 0.000 0.948 348 F CB 1.296 39.994 39.000 -0.504 0.000 1.315 348 F HN 0.860 nan 8.300 nan 0.000 0.447 349 S N 1.417 117.081 115.700 -0.060 0.000 2.671 349 S HA 0.849 5.319 4.470 0.000 0.000 0.277 349 S C -2.061 172.669 174.600 0.216 0.000 1.165 349 S CA -0.689 57.482 58.200 -0.049 0.000 0.822 349 S CB 2.379 65.588 63.200 0.015 0.000 1.150 349 S HN 1.210 nan 8.310 nan 0.000 0.479 350 F N 1.134 120.965 119.950 -0.197 0.000 2.588 350 F HA 0.501 5.028 4.527 0.000 0.000 0.318 350 F C 0.773 176.159 175.800 -0.690 0.000 1.155 350 F CA -0.636 57.123 58.000 -0.401 0.000 0.967 350 F CB 2.352 41.183 39.000 -0.281 0.000 1.236 350 F HN 0.777 nan 8.300 nan 0.000 0.455 351 Q N 3.680 122.557 119.800 -1.538 0.000 2.084 351 Q HA 0.143 4.484 4.340 0.000 0.000 0.202 351 Q C 1.205 176.604 176.000 -1.001 0.000 0.978 351 Q CA 1.781 56.775 55.803 -1.349 0.000 0.844 351 Q CB -0.460 27.480 28.738 -1.331 0.000 0.898 351 Q HN 0.873 nan 8.270 nan 0.000 0.426 352 G N -0.870 107.243 108.800 -1.145 0.000 2.583 352 G HA2 0.033 3.993 3.960 0.000 0.000 0.275 352 G HA3 0.033 3.993 3.960 0.000 0.000 0.275 352 G C -0.791 173.979 174.900 -0.217 0.000 1.342 352 G CA -0.415 44.410 45.100 -0.457 0.000 1.030 352 G HN 0.461 nan 8.290 nan 0.000 0.520 353 H N 0.558 119.704 119.070 0.127 0.000 2.683 353 H HA 0.203 4.759 4.556 0.000 0.000 0.270 353 H C -1.576 173.863 175.328 0.184 0.000 1.201 353 H CA -1.307 54.819 56.048 0.131 0.000 1.277 353 H CB 1.853 31.667 29.762 0.088 0.000 1.400 353 H HN 0.215 nan 8.280 nan 0.000 0.504 354 P HA -0.169 nan 4.420 nan 0.000 0.220 354 P C 1.503 179.034 177.300 0.384 0.000 1.148 354 P CA 0.914 64.140 63.100 0.210 0.000 0.803 354 P CB 0.408 32.108 31.700 -0.000 0.000 0.782 355 E N 0.075 120.518 120.200 0.406 0.000 2.511 355 E HA 0.024 4.374 4.350 0.000 0.000 0.196 355 E C 1.042 177.725 176.600 0.138 0.000 1.066 355 E CA 0.736 57.288 56.400 0.253 0.000 0.871 355 E CB -0.964 28.856 29.700 0.199 0.000 0.863 355 E HN 0.083 nan 8.360 nan 0.000 0.520 356 A N 1.163 124.097 122.820 0.190 0.000 5.476 356 A HA -0.355 3.965 4.320 0.000 0.000 0.327 356 A C 0.902 178.528 177.584 0.070 0.000 1.778 356 A CA 2.498 54.619 52.037 0.141 0.000 0.721 356 A CB -1.890 17.210 19.000 0.166 0.000 1.388 356 A HN 1.058 nan 8.150 nan 0.000 0.397 357 S N -0.883 114.847 115.700 0.051 0.000 3.578 357 S HA -0.042 4.428 4.470 0.000 0.000 0.449 357 S C -1.847 172.743 174.600 -0.017 0.000 0.853 357 S CA 0.964 59.164 58.200 0.000 0.000 1.348 357 S CB -0.990 62.199 63.200 -0.018 0.000 0.907 357 S HN 1.141 nan 8.310 nan 0.000 0.627 358 P HA 0.841 nan 4.420 nan 0.000 0.285 358 P C 0.446 177.783 177.300 0.060 0.000 1.285 358 P CA 0.473 63.578 63.100 0.009 0.000 0.854 358 P CB 1.421 33.110 31.700 -0.019 0.000 1.180 359 G N -0.691 108.161 108.800 0.087 0.000 2.351 359 G HA2 0.186 4.146 3.960 0.000 0.000 0.353 359 G HA3 0.186 4.146 3.960 0.000 0.000 0.353 359 G C -3.311 171.690 174.900 0.168 0.000 1.358 359 G CA -0.906 44.262 45.100 0.113 0.000 0.995 359 G HN 0.464 nan 8.290 nan 0.000 0.611 360 P HA 0.228 nan 4.420 nan 0.000 0.268 360 P C 0.228 177.699 177.300 0.284 0.000 1.208 360 P CA 0.072 63.242 63.100 0.115 0.000 0.777 360 P CB 0.210 31.957 31.700 0.078 0.000 0.875 361 H N -0.418 118.688 119.070 0.060 0.000 2.539 361 H HA -0.021 4.536 4.556 0.000 0.000 0.269 361 H C 0.754 176.120 175.328 0.063 0.000 0.980 361 H CA -0.179 55.909 56.048 0.066 0.000 1.152 361 H CB 0.154 29.952 29.762 0.061 0.000 1.407 361 H HN 0.414 nan 8.280 nan 0.000 0.564 362 D N 1.904 122.404 120.400 0.166 0.000 2.191 362 D HA -0.225 4.416 4.640 0.000 0.000 0.190 362 D C 2.114 178.453 176.300 0.066 0.000 1.007 362 D CA 1.638 55.698 54.000 0.100 0.000 0.865 362 D CB -0.231 40.614 40.800 0.076 0.000 0.929 362 D HN 0.447 nan 8.370 nan 0.000 0.447 363 A N 0.125 122.973 122.820 0.047 0.000 2.238 363 A HA 0.325 4.645 4.320 0.000 0.000 0.208 363 A C 2.142 179.725 177.584 -0.001 0.000 1.177 363 A CA 1.103 53.098 52.037 -0.070 0.000 0.804 363 A CB -0.385 18.505 19.000 -0.183 0.000 0.823 363 A HN 0.195 nan 8.150 nan 0.000 0.482 364 A N 1.245 124.132 122.820 0.112 0.000 2.042 364 A HA -0.121 4.199 4.320 0.000 0.000 0.222 364 A C -0.088 177.652 177.584 0.260 0.000 1.167 364 A CA 1.922 54.092 52.037 0.222 0.000 0.649 364 A CB -1.344 17.731 19.000 0.125 0.000 0.809 364 A HN 0.467 nan 8.150 nan 0.000 0.457 365 P HA -0.039 nan 4.420 nan 0.000 0.230 365 P C 1.176 178.517 177.300 0.069 0.000 1.158 365 P CA 0.426 63.585 63.100 0.099 0.000 0.769 365 P CB -0.098 31.628 31.700 0.044 0.000 0.807 366 L N -2.020 119.195 121.223 -0.014 0.000 2.079 366 L HA -0.146 4.194 4.340 0.000 0.000 0.210 366 L C 2.220 179.018 176.870 -0.121 0.000 1.081 366 L CA 1.726 56.512 54.840 -0.090 0.000 0.752 366 L CB -1.270 40.630 42.059 -0.266 0.000 0.896 366 L HN -0.106 nan 8.230 nan 0.000 0.433 367 F N 0.041 120.021 119.950 0.050 0.000 2.095 367 F HA -0.277 4.251 4.527 0.000 0.000 0.298 367 F C 2.357 178.203 175.800 0.078 0.000 1.104 367 F CA 1.615 59.664 58.000 0.081 0.000 1.232 367 F CB -0.682 38.387 39.000 0.115 0.000 0.987 367 F HN 0.166 nan 8.300 nan 0.000 0.475 368 D N -1.054 119.496 120.400 0.250 0.000 2.133 368 D HA -0.268 4.372 4.640 0.000 0.000 0.192 368 D C 2.071 178.427 176.300 0.094 0.000 1.001 368 D CA 1.904 55.992 54.000 0.147 0.000 0.844 368 D CB -0.866 40.001 40.800 0.111 0.000 0.944 368 D HN 0.307 nan 8.370 nan 0.000 0.447 369 H N -0.184 118.847 119.070 -0.065 0.000 2.390 369 H HA -0.178 4.378 4.556 0.000 0.000 0.298 369 H C 1.835 177.089 175.328 -0.124 0.000 1.106 369 H CA 1.232 57.166 56.048 -0.189 0.000 1.297 369 H CB -0.611 28.871 29.762 -0.468 0.000 1.375 369 H HN 0.080 nan 8.280 nan 0.000 0.509 370 F N 0.677 120.485 119.950 -0.237 0.000 2.102 370 F HA -0.145 4.382 4.527 0.000 0.000 0.298 370 F C 2.243 177.916 175.800 -0.211 0.000 1.105 370 F CA 1.165 59.019 58.000 -0.243 0.000 1.239 370 F CB -0.545 38.265 39.000 -0.317 0.000 0.991 370 F HN 0.162 nan 8.300 nan 0.000 0.474 371 I N 0.116 120.540 120.570 -0.243 0.000 2.226 371 I HA -0.262 3.908 4.170 0.000 0.000 0.245 371 I C 2.285 178.155 176.117 -0.412 0.000 1.100 371 I CA 1.355 62.392 61.300 -0.437 0.000 1.374 371 I CB -1.270 36.609 38.000 -0.200 0.000 1.057 371 I HN 0.251 nan 8.210 nan 0.000 0.413 372 E N 1.078 121.137 120.200 -0.234 0.000 2.068 372 E HA -0.257 4.093 4.350 0.000 0.000 0.207 372 E C 2.407 178.872 176.600 -0.225 0.000 1.032 372 E CA 1.517 57.814 56.400 -0.172 0.000 0.839 372 E CB -0.189 29.456 29.700 -0.092 0.000 0.758 372 E HN 0.393 nan 8.360 nan 0.000 0.457 373 L N 0.545 121.586 121.223 -0.302 0.000 1.997 373 L HA -0.284 4.056 4.340 0.000 0.000 0.216 373 L C 2.619 179.348 176.870 -0.234 0.000 1.074 373 L CA 1.350 56.033 54.840 -0.261 0.000 0.763 373 L CB -0.601 41.285 42.059 -0.287 0.000 0.890 373 L HN 0.281 nan 8.230 nan 0.000 0.434 374 I N -0.205 120.106 120.570 -0.430 0.000 2.118 374 I HA -0.348 3.822 4.170 0.000 0.000 0.241 374 I C 2.521 178.459 176.117 -0.299 0.000 1.070 374 I CA 1.608 62.622 61.300 -0.477 0.000 1.327 374 I CB -0.284 37.192 38.000 -0.873 0.000 1.034 374 I HN 0.329 nan 8.210 nan 0.000 0.405 375 E N 0.057 120.039 120.200 -0.363 0.000 2.118 375 E HA -0.320 4.030 4.350 0.000 0.000 0.195 375 E C 2.104 178.679 176.600 -0.042 0.000 0.992 375 E CA 1.447 57.747 56.400 -0.167 0.000 0.804 375 E CB -0.156 29.474 29.700 -0.115 0.000 0.741 375 E HN 0.571 nan 8.360 nan 0.000 0.458 376 Q N -0.022 119.752 119.800 -0.043 0.000 2.311 376 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 376 Q C 1.843 177.868 176.000 0.042 0.000 0.954 376 Q CA 0.835 56.636 55.803 -0.004 0.000 0.885 376 Q CB -0.155 28.576 28.738 -0.012 0.000 0.963 376 Q HN 0.443 nan 8.270 nan 0.000 0.471 377 Y N 0.792 121.044 120.300 -0.080 0.000 2.263 377 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 377 Y C 1.756 177.640 175.900 -0.028 0.000 1.130 377 Y CA 1.196 59.265 58.100 -0.051 0.000 1.179 377 Y CB 0.268 38.687 38.460 -0.068 0.000 0.998 377 Y HN 0.004 nan 8.280 nan 0.000 0.532 378 R N 0.005 120.508 120.500 0.005 0.000 2.236 378 R HA -0.049 4.292 4.340 0.000 0.000 0.208 378 R C 1.993 178.254 176.300 -0.064 0.000 1.036 378 R CA 0.819 56.888 56.100 -0.052 0.000 1.001 378 R CB -0.039 30.312 30.300 0.085 0.000 0.896 378 R HN 0.160 nan 8.270 nan 0.000 0.464 379 K N -0.122 120.250 120.400 -0.046 0.000 2.217 379 K HA -0.003 4.318 4.320 0.000 0.000 0.202 379 K C 0.172 176.734 176.600 -0.065 0.000 1.051 379 K CA 0.961 57.227 56.287 -0.035 0.000 0.952 379 K CB 0.378 32.867 32.500 -0.018 0.000 0.736 379 K HN 0.019 nan 8.250 nan 0.000 0.453 380 T N 0.000 114.485 114.554 -0.115 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.017 62.100 -0.139 0.000 1.349 380 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658