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 3dl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQGERI VEKYGIPHIS TGDMFRAAMK EETPLGLEAK DATA SEQUENCE SYIDKGELVP DEVTIGIVKE RLGKDDCERG FLLDGFPRTV AQAEALEEIL DATA SEQUENCE EEMGKPIDYV INIQVDKDVL MERLTGRRIC SVCGTTYHLV FNPPKTPGIC DATA SEQUENCE DKDGGELYQR ADDNEETVTK RLEVNMKQTA PLLDFYDEKG YLVNVNGQQD DATA SEQUENCE IQDVYADLKV LLGGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.050 176.300 -0.417 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.216 0.000 1.302 2 N N 6.198 124.595 118.700 -0.505 0.000 2.518 2 N HA 0.679 5.417 4.740 -0.002 0.000 0.254 2 N C -1.533 173.701 175.510 -0.460 0.000 0.979 2 N CA -0.198 52.330 53.050 -0.869 0.000 0.930 2 N CB 1.595 39.596 38.487 -0.810 0.000 1.152 2 N HN 0.624 nan 8.380 nan 0.000 0.505 3 L N 0.797 121.841 121.223 -0.300 0.000 2.370 3 L HA 0.671 5.009 4.340 -0.002 0.000 0.266 3 L C -0.435 176.494 176.870 0.097 0.000 1.002 3 L CA -1.221 53.582 54.840 -0.062 0.000 0.818 3 L CB 2.324 44.357 42.059 -0.043 0.000 1.325 3 L HN -0.003 nan 8.230 nan 0.000 0.418 4 V N 3.301 123.255 119.914 0.067 0.000 2.495 4 V HA 0.450 4.569 4.120 -0.002 0.000 0.298 4 V C -0.138 175.991 176.094 0.057 0.000 1.031 4 V CA -0.470 61.884 62.300 0.090 0.000 0.871 4 V CB 2.115 33.950 31.823 0.020 0.000 0.988 4 V HN 0.479 nan 8.190 nan 0.000 0.432 5 L N 6.340 127.614 121.223 0.086 0.000 2.282 5 L HA 0.681 5.020 4.340 -0.002 0.000 0.288 5 L C -0.068 176.850 176.870 0.080 0.000 1.033 5 L CA -0.267 54.613 54.840 0.068 0.000 0.807 5 L CB 1.389 43.490 42.059 0.071 0.000 1.209 5 L HN 0.707 nan 8.230 nan 0.000 0.423 6 M N 1.749 121.387 119.600 0.064 0.000 2.644 6 M HA 1.004 5.483 4.480 -0.002 0.000 0.304 6 M C -0.421 175.916 176.300 0.062 0.000 1.215 6 M CA -0.575 54.770 55.300 0.074 0.000 0.871 6 M CB 2.706 35.358 32.600 0.088 0.000 1.740 6 M HN 0.518 nan 8.290 nan 0.000 0.464 7 G N 1.222 110.061 108.800 0.064 0.000 2.384 7 G HA2 0.396 4.354 3.960 -0.002 0.000 0.300 7 G HA3 0.396 4.354 3.960 -0.002 0.000 0.300 7 G C -1.750 173.184 174.900 0.057 0.000 1.582 7 G CA -1.169 43.963 45.100 0.054 0.000 0.875 7 G HN 0.878 nan 8.290 nan 0.000 0.628 8 L N 1.003 122.256 121.223 0.050 0.000 2.473 8 L HA 0.280 4.618 4.340 -0.002 0.000 0.268 8 L C -1.686 175.218 176.870 0.057 0.000 1.215 8 L CA -1.424 53.446 54.840 0.050 0.000 0.823 8 L CB 0.635 42.719 42.059 0.043 0.000 1.099 8 L HN 0.243 nan 8.230 nan 0.000 0.483 9 P HA -0.034 nan 4.420 nan 0.000 0.260 9 P C 0.621 177.962 177.300 0.068 0.000 1.172 9 P CA 1.137 64.276 63.100 0.066 0.000 0.760 9 P CB 0.422 32.160 31.700 0.062 0.000 0.773 10 G N 3.148 111.992 108.800 0.074 0.000 2.176 10 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.253 10 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.253 10 G C 1.119 176.062 174.900 0.072 0.000 0.979 10 G CA 0.301 45.451 45.100 0.082 0.000 0.641 10 G HN 0.670 nan 8.290 nan 0.000 0.530 11 A N -0.153 122.702 122.820 0.059 0.000 2.067 11 A HA 0.486 4.805 4.320 -0.002 0.000 0.219 11 A C 2.510 180.117 177.584 0.037 0.000 1.158 11 A CA 2.378 54.441 52.037 0.043 0.000 0.661 11 A CB -0.368 18.656 19.000 0.039 0.000 0.801 11 A HN 2.507 nan 8.150 nan 0.000 0.452 12 G N -1.412 107.418 108.800 0.049 0.000 2.147 12 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.128 12 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.128 12 G C 0.686 175.614 174.900 0.047 0.000 1.026 12 G CA 0.397 45.523 45.100 0.043 0.000 0.693 12 G HN 0.397 nan 8.290 nan 0.000 0.499 13 K N 0.119 120.557 120.400 0.064 0.000 2.026 13 K HA -0.003 4.316 4.320 -0.002 0.000 0.208 13 K C 2.704 179.359 176.600 0.092 0.000 1.048 13 K CA 1.434 57.767 56.287 0.076 0.000 0.929 13 K CB -0.235 32.326 32.500 0.102 0.000 0.713 13 K HN 0.354 nan 8.250 nan 0.000 0.439 14 G N 0.494 109.363 108.800 0.114 0.000 2.408 14 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 14 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 14 G C 1.484 176.436 174.900 0.087 0.000 1.150 14 G CA 1.095 46.291 45.100 0.161 0.000 0.776 14 G HN 0.203 nan 8.290 nan 0.000 0.542 15 T N 0.771 115.347 114.554 0.037 0.000 2.708 15 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 15 T C 2.529 177.201 174.700 -0.046 0.000 1.037 15 T CA 1.312 63.406 62.100 -0.009 0.000 1.146 15 T CB -0.107 68.759 68.868 -0.004 0.000 0.865 15 T HN 0.143 nan 8.240 nan 0.000 0.435 16 Q N 0.382 120.170 119.800 -0.021 0.000 2.083 16 Q HA 0.085 4.424 4.340 -0.002 0.000 0.198 16 Q C 2.743 178.702 176.000 -0.067 0.000 0.969 16 Q CA 1.379 57.170 55.803 -0.019 0.000 0.838 16 Q CB -1.007 27.754 28.738 0.039 0.000 0.900 16 Q HN 0.587 nan 8.270 nan 0.000 0.436 17 G N 1.325 110.050 108.800 -0.125 0.000 2.440 17 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 17 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 17 G C 1.320 175.967 174.900 -0.422 0.000 1.154 17 G CA 0.759 45.634 45.100 -0.375 0.000 0.767 17 G HN 0.377 nan 8.290 nan 0.000 0.552 18 E N 0.102 120.178 120.200 -0.208 0.000 2.110 18 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 18 E C 2.771 179.293 176.600 -0.129 0.000 0.988 18 E CA 0.625 56.979 56.400 -0.078 0.000 0.804 18 E CB -0.102 29.597 29.700 -0.000 0.000 0.745 18 E HN 0.369 nan 8.360 nan 0.000 0.458 19 R N 0.372 120.746 120.500 -0.211 0.000 2.075 19 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 19 R C 2.455 178.645 176.300 -0.183 0.000 1.126 19 R CA 0.960 56.830 56.100 -0.383 0.000 0.963 19 R CB -0.275 29.532 30.300 -0.821 0.000 0.858 19 R HN 0.175 nan 8.270 nan 0.000 0.435 20 I N 0.708 121.287 120.570 0.016 0.000 2.163 20 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 20 I C 2.397 178.621 176.117 0.178 0.000 1.085 20 I CA 1.517 62.966 61.300 0.248 0.000 1.347 20 I CB -0.386 37.725 38.000 0.184 0.000 1.044 20 I HN 0.105 nan 8.210 nan 0.000 0.408 21 V N -1.873 118.067 119.914 0.043 0.000 2.871 21 V HA -0.137 3.982 4.120 -0.002 0.000 0.256 21 V C 2.153 178.263 176.094 0.027 0.000 1.082 21 V CA 1.497 63.832 62.300 0.057 0.000 1.105 21 V CB -0.638 31.216 31.823 0.052 0.000 0.713 21 V HN 0.492 nan 8.190 nan 0.000 0.473 22 E N 1.167 121.357 120.200 -0.018 0.000 2.110 22 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 22 E C 2.234 178.793 176.600 -0.068 0.000 0.988 22 E CA 1.739 58.113 56.400 -0.044 0.000 0.804 22 E CB -0.031 29.622 29.700 -0.079 0.000 0.745 22 E HN 0.743 nan 8.360 nan 0.000 0.458 23 K N -1.071 119.261 120.400 -0.114 0.000 2.128 23 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 23 K C -0.264 176.124 176.600 -0.353 0.000 1.050 23 K CA 0.374 56.485 56.287 -0.292 0.000 0.966 23 K CB 0.224 32.444 32.500 -0.467 0.000 0.759 23 K HN -0.018 nan 8.250 nan 0.000 0.454 24 Y N -0.298 120.025 120.300 0.038 0.000 2.360 24 Y HA 0.386 4.937 4.550 0.001 0.000 0.337 24 Y C 0.763 176.670 175.900 0.012 0.000 1.039 24 Y CA -1.212 56.899 58.100 0.019 0.000 1.109 24 Y CB 1.855 40.324 38.460 0.014 0.000 1.201 24 Y HN 0.061 nan 8.280 nan 0.000 0.458 25 G N 4.390 113.282 108.800 0.154 0.000 3.455 25 G HA2 0.363 4.322 3.960 -0.002 0.000 0.250 25 G HA3 0.363 4.322 3.960 -0.002 0.000 0.250 25 G C -0.114 174.832 174.900 0.077 0.000 1.071 25 G CA -0.141 45.011 45.100 0.086 0.000 1.812 25 G HN 0.598 nan 8.290 nan 0.000 0.643 26 I N -2.844 117.781 120.570 0.091 0.000 2.689 26 I HA 0.666 4.835 4.170 -0.002 0.000 0.299 26 I C -2.610 173.571 176.117 0.106 0.000 1.059 26 I CA -3.417 57.933 61.300 0.083 0.000 1.055 26 I CB 2.802 40.833 38.000 0.051 0.000 1.243 26 I HN -0.178 nan 8.210 nan 0.000 0.425 27 P HA 0.092 nan 4.420 nan 0.000 0.275 27 P C -1.188 176.232 177.300 0.199 0.000 1.227 27 P CA 0.361 63.545 63.100 0.140 0.000 0.781 27 P CB 0.396 32.167 31.700 0.119 0.000 0.906 28 H N 3.117 122.224 119.070 0.062 0.000 2.652 28 H HA 0.396 4.951 4.556 -0.002 0.000 0.298 28 H C -0.457 174.895 175.328 0.039 0.000 1.076 28 H CA -0.660 55.424 56.048 0.059 0.000 1.360 28 H CB 0.090 29.877 29.762 0.042 0.000 1.421 28 H HN 0.284 nan 8.280 nan 0.000 0.464 29 I N 4.938 125.638 120.570 0.216 0.000 2.405 29 I HA 0.057 4.226 4.170 -0.002 0.000 0.280 29 I C -0.208 175.921 176.117 0.021 0.000 1.027 29 I CA -0.251 61.068 61.300 0.032 0.000 1.161 29 I CB 1.395 39.400 38.000 0.008 0.000 1.300 29 I HN 0.410 nan 8.210 nan 0.000 0.463 30 S N 3.373 119.002 115.700 -0.120 0.000 2.438 30 S HA 0.250 4.719 4.470 -0.002 0.000 0.316 30 S C 1.274 175.808 174.600 -0.110 0.000 1.084 30 S CA -0.512 57.642 58.200 -0.076 0.000 1.107 30 S CB 0.955 64.059 63.200 -0.160 0.000 0.981 30 S HN 0.742 nan 8.310 nan 0.000 0.466 31 T N 3.074 117.584 114.554 -0.074 0.000 2.788 31 T HA -0.009 4.340 4.350 -0.002 0.000 0.268 31 T C 2.039 176.652 174.700 -0.146 0.000 1.044 31 T CA 1.230 63.192 62.100 -0.230 0.000 1.139 31 T CB -0.982 67.822 68.868 -0.106 0.000 0.867 31 T HN 0.698 nan 8.240 nan 0.000 0.454 32 G N 1.806 110.659 108.800 0.088 0.000 2.446 32 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 32 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 32 G C 1.339 176.303 174.900 0.106 0.000 1.168 32 G CA 1.028 46.243 45.100 0.191 0.000 0.771 32 G HN 0.434 nan 8.290 nan 0.000 0.551 33 D N 0.359 120.762 120.400 0.004 0.000 2.117 33 D HA -0.052 4.587 4.640 -0.002 0.000 0.198 33 D C 2.666 178.938 176.300 -0.046 0.000 0.982 33 D CA 0.735 54.721 54.000 -0.025 0.000 0.828 33 D CB -0.294 40.449 40.800 -0.095 0.000 0.967 33 D HN 0.317 nan 8.370 nan 0.000 0.464 34 M N -0.540 118.976 119.600 -0.139 0.000 2.080 34 M HA -0.140 4.339 4.480 -0.002 0.000 0.260 34 M C 2.116 178.349 176.300 -0.112 0.000 1.068 34 M CA 1.421 56.604 55.300 -0.196 0.000 1.109 34 M CB -0.436 31.946 32.600 -0.363 0.000 1.342 34 M HN -0.017 nan 8.290 nan 0.000 0.405 35 F N -0.259 119.688 119.950 -0.004 0.000 2.134 35 F HA -0.176 4.349 4.527 -0.002 0.000 0.299 35 F C 2.664 178.475 175.800 0.019 0.000 1.097 35 F CA 1.002 59.009 58.000 0.011 0.000 1.264 35 F CB -0.297 38.718 39.000 0.026 0.000 1.001 35 F HN 0.034 nan 8.300 nan 0.000 0.479 36 R N 0.123 120.753 120.500 0.217 0.000 2.115 36 R HA -0.094 4.245 4.340 -0.002 0.000 0.230 36 R C 2.407 178.763 176.300 0.093 0.000 1.111 36 R CA 0.968 57.152 56.100 0.141 0.000 0.976 36 R CB -0.573 29.801 30.300 0.123 0.000 0.870 36 R HN 0.265 nan 8.270 nan 0.000 0.445 37 A N 1.142 124.000 122.820 0.064 0.000 1.902 37 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 37 A C 2.335 179.943 177.584 0.040 0.000 1.181 37 A CA 1.679 53.737 52.037 0.036 0.000 0.623 37 A CB -0.530 18.473 19.000 0.005 0.000 0.818 37 A HN 0.390 nan 8.150 nan 0.000 0.443 38 A N -0.626 122.229 122.820 0.059 0.000 1.902 38 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 38 A C 2.253 179.877 177.584 0.067 0.000 1.181 38 A CA 1.811 53.887 52.037 0.066 0.000 0.623 38 A CB -0.515 18.547 19.000 0.103 0.000 0.818 38 A HN 0.535 nan 8.150 nan 0.000 0.443 39 M N -0.840 118.810 119.600 0.083 0.000 2.132 39 M HA -0.140 4.339 4.480 -0.002 0.000 0.263 39 M C 2.272 178.594 176.300 0.037 0.000 1.065 39 M CA 2.035 57.372 55.300 0.061 0.000 1.122 39 M CB -0.290 32.352 32.600 0.070 0.000 1.365 39 M HN 0.496 nan 8.290 nan 0.000 0.411 40 K N 0.475 120.896 120.400 0.035 0.000 2.063 40 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 40 K C 1.386 177.991 176.600 0.009 0.000 1.048 40 K CA 1.377 57.674 56.287 0.015 0.000 0.928 40 K CB 0.103 32.613 32.500 0.017 0.000 0.713 40 K HN 0.184 nan 8.250 nan 0.000 0.442 41 E N 0.729 120.939 120.200 0.015 0.000 2.489 41 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 41 E C -0.566 176.041 176.600 0.012 0.000 1.057 41 E CA 0.315 56.721 56.400 0.010 0.000 0.866 41 E CB 0.280 29.986 29.700 0.011 0.000 0.916 41 E HN 0.362 nan 8.360 nan 0.000 0.500 42 E N 0.957 121.167 120.200 0.017 0.000 2.389 42 E HA -0.172 4.177 4.350 -0.002 0.000 0.243 42 E C -0.064 176.548 176.600 0.019 0.000 1.154 42 E CA 0.736 57.146 56.400 0.016 0.000 0.723 42 E CB -2.116 27.589 29.700 0.008 0.000 1.261 42 E HN 0.347 nan 8.360 nan 0.000 0.390 43 T N -3.671 110.899 114.554 0.026 0.000 2.849 43 T HA 0.347 4.695 4.350 -0.002 0.000 0.284 43 T C -1.569 173.151 174.700 0.033 0.000 1.004 43 T CA -1.700 60.416 62.100 0.026 0.000 1.021 43 T CB 1.499 70.383 68.868 0.026 0.000 1.013 43 T HN -0.294 nan 8.240 nan 0.000 0.527 44 P HA -0.073 nan 4.420 nan 0.000 0.216 44 P C 1.675 179.007 177.300 0.053 0.000 1.150 44 P CA 0.394 63.515 63.100 0.035 0.000 0.843 44 P CB -0.081 31.636 31.700 0.027 0.000 0.787 45 L N -0.260 121.002 121.223 0.064 0.000 2.046 45 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 45 L C 2.251 179.199 176.870 0.130 0.000 1.077 45 L CA 2.417 57.320 54.840 0.105 0.000 0.747 45 L CB -1.612 40.512 42.059 0.108 0.000 0.896 45 L HN -0.043 nan 8.230 nan 0.000 0.432 46 G N -0.285 108.577 108.800 0.104 0.000 2.418 46 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.217 46 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.217 46 G C 1.531 176.472 174.900 0.067 0.000 1.158 46 G CA 1.018 46.177 45.100 0.098 0.000 0.771 46 G HN 0.406 nan 8.290 nan 0.000 0.545 47 L N 0.239 121.493 121.223 0.051 0.000 2.093 47 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 47 L C 2.692 179.586 176.870 0.041 0.000 1.085 47 L CA 1.783 56.643 54.840 0.034 0.000 0.755 47 L CB -0.667 41.407 42.059 0.025 0.000 0.904 47 L HN 0.405 nan 8.230 nan 0.000 0.435 48 E N 0.562 120.801 120.200 0.065 0.000 2.047 48 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 48 E C 2.237 178.922 176.600 0.141 0.000 0.987 48 E CA 1.270 57.729 56.400 0.099 0.000 0.799 48 E CB 0.037 29.797 29.700 0.101 0.000 0.752 48 E HN 0.381 nan 8.360 nan 0.000 0.449 49 A N 1.285 124.148 122.820 0.072 0.000 1.969 49 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 49 A C 2.091 179.687 177.584 0.021 0.000 1.169 49 A CA 1.595 53.605 52.037 -0.046 0.000 0.635 49 A CB -0.519 18.349 19.000 -0.221 0.000 0.810 49 A HN 0.251 nan 8.150 nan 0.000 0.445 50 K N 0.705 121.116 120.400 0.020 0.000 2.063 50 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 50 K C 2.221 178.794 176.600 -0.046 0.000 1.048 50 K CA 2.037 58.321 56.287 -0.004 0.000 0.928 50 K CB -0.272 32.227 32.500 -0.001 0.000 0.713 50 K HN 0.571 nan 8.250 nan 0.000 0.442 51 S N -0.595 115.035 115.700 -0.115 0.000 2.419 51 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 51 S C 1.823 176.217 174.600 -0.343 0.000 1.016 51 S CA 0.925 58.969 58.200 -0.259 0.000 0.974 51 S CB -0.544 62.425 63.200 -0.385 0.000 0.786 51 S HN 0.439 nan 8.310 nan 0.000 0.492 52 Y N 1.275 121.524 120.300 -0.086 0.000 2.201 52 Y HA 0.320 4.869 4.550 -0.001 0.000 0.292 52 Y C 2.439 178.288 175.900 -0.085 0.000 1.119 52 Y CA 0.441 58.485 58.100 -0.093 0.000 1.127 52 Y CB -0.480 37.897 38.460 -0.138 0.000 1.019 52 Y HN 0.179 nan 8.280 nan 0.000 0.514 53 I N 0.199 120.801 120.570 0.053 0.000 2.208 53 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 53 I C 1.605 177.733 176.117 0.019 0.000 1.097 53 I CA 1.554 62.864 61.300 0.016 0.000 1.363 53 I CB -0.356 37.640 38.000 -0.007 0.000 1.051 53 I HN 0.214 nan 8.210 nan 0.000 0.413 54 D N 0.999 121.400 120.400 0.001 0.000 2.221 54 D HA -0.152 4.486 4.640 -0.002 0.000 0.204 54 D C 1.957 178.255 176.300 -0.004 0.000 0.982 54 D CA 1.182 55.180 54.000 -0.003 0.000 0.857 54 D CB -0.096 40.692 40.800 -0.020 0.000 0.934 54 D HN 0.374 nan 8.370 nan 0.000 0.475 55 K N -0.914 119.480 120.400 -0.010 0.000 2.393 55 K HA 0.209 4.528 4.320 -0.002 0.000 0.193 55 K C 1.147 177.757 176.600 0.016 0.000 1.026 55 K CA 0.532 56.815 56.287 -0.006 0.000 1.064 55 K CB 0.934 33.419 32.500 -0.025 0.000 0.833 55 K HN 0.101 nan 8.250 nan 0.000 0.521 56 G N 2.061 110.878 108.800 0.028 0.000 2.143 56 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.249 56 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.249 56 G C -0.214 174.713 174.900 0.046 0.000 0.981 56 G CA -0.038 45.084 45.100 0.037 0.000 0.665 56 G HN 0.217 nan 8.290 nan 0.000 0.528 57 E N -0.274 119.964 120.200 0.063 0.000 2.314 57 E HA 0.520 4.869 4.350 -0.002 0.000 0.262 57 E C 0.998 177.641 176.600 0.073 0.000 1.093 57 E CA -0.681 55.772 56.400 0.088 0.000 0.908 57 E CB 1.043 30.836 29.700 0.155 0.000 1.091 57 E HN 0.338 nan 8.360 nan 0.000 0.425 58 L N 1.290 122.535 121.223 0.035 0.000 2.397 58 L HA 0.109 4.447 4.340 -0.002 0.000 0.271 58 L C 0.207 176.968 176.870 -0.181 0.000 1.148 58 L CA -0.586 54.234 54.840 -0.033 0.000 0.825 58 L CB 0.539 42.583 42.059 -0.025 0.000 1.117 58 L HN 0.149 nan 8.230 nan 0.000 0.456 59 V N 4.002 123.734 119.914 -0.303 0.000 2.655 59 V HA 0.052 4.171 4.120 -0.002 0.000 0.300 59 V C -1.795 174.024 176.094 -0.458 0.000 1.044 59 V CA -1.116 60.817 62.300 -0.613 0.000 1.095 59 V CB 0.386 31.754 31.823 -0.758 0.000 0.952 59 V HN 0.672 nan 8.190 nan 0.000 0.485 60 P HA 0.019 nan 4.420 nan 0.000 0.266 60 P C 0.384 177.615 177.300 -0.116 0.000 1.193 60 P CA 0.039 62.954 63.100 -0.308 0.000 0.770 60 P CB 0.451 31.971 31.700 -0.301 0.000 0.836 61 D N 1.319 121.689 120.400 -0.049 0.000 2.123 61 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 61 D C 1.643 177.972 176.300 0.047 0.000 0.992 61 D CA 1.397 55.413 54.000 0.025 0.000 0.833 61 D CB -0.231 40.574 40.800 0.009 0.000 0.954 61 D HN 0.607 nan 8.370 nan 0.000 0.455 62 E N 0.485 120.692 120.200 0.013 0.000 2.023 62 E HA -0.175 4.173 4.350 -0.002 0.000 0.196 62 E C 2.077 178.696 176.600 0.031 0.000 1.003 62 E CA 1.197 57.609 56.400 0.020 0.000 0.809 62 E CB -0.204 29.500 29.700 0.007 0.000 0.755 62 E HN 0.036 nan 8.360 nan 0.000 0.449 63 V N 0.300 120.233 119.914 0.032 0.000 2.427 63 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 63 V C 2.039 178.185 176.094 0.086 0.000 1.051 63 V CA 2.478 64.812 62.300 0.056 0.000 1.048 63 V CB -0.526 31.341 31.823 0.073 0.000 0.666 63 V HN 0.480 nan 8.190 nan 0.000 0.456 64 T N 0.638 115.278 114.554 0.144 0.000 2.708 64 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 64 T C 1.749 176.449 174.700 0.000 0.000 1.037 64 T CA 2.105 64.319 62.100 0.190 0.000 1.146 64 T CB -0.301 68.773 68.868 0.344 0.000 0.865 64 T HN 0.475 nan 8.240 nan 0.000 0.435 65 I N 1.247 121.872 120.570 0.092 0.000 2.226 65 I HA -0.107 4.062 4.170 -0.002 0.000 0.245 65 I C 2.875 178.943 176.117 -0.083 0.000 1.100 65 I CA 1.234 62.561 61.300 0.045 0.000 1.374 65 I CB -0.732 37.355 38.000 0.145 0.000 1.057 65 I HN 0.312 nan 8.210 nan 0.000 0.413 66 G N 1.954 110.726 108.800 -0.046 0.000 2.446 66 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 66 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 66 G C 1.668 176.502 174.900 -0.111 0.000 1.168 66 G CA 1.144 46.209 45.100 -0.058 0.000 0.771 66 G HN 0.596 nan 8.290 nan 0.000 0.551 67 I N -1.210 119.275 120.570 -0.142 0.000 2.439 67 I HA -0.008 4.161 4.170 -0.002 0.000 0.251 67 I C 2.308 178.261 176.117 -0.273 0.000 1.139 67 I CA 0.674 61.861 61.300 -0.190 0.000 1.438 67 I CB -0.355 37.519 38.000 -0.211 0.000 1.085 67 I HN 0.015 nan 8.210 nan 0.000 0.427 68 V N 1.619 121.298 119.914 -0.391 0.000 2.379 68 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 68 V C 2.748 178.642 176.094 -0.334 0.000 1.044 68 V CA 2.097 64.097 62.300 -0.500 0.000 1.036 68 V CB -0.819 30.392 31.823 -1.021 0.000 0.664 68 V HN 0.449 nan 8.190 nan 0.000 0.453 69 K N 0.038 120.293 120.400 -0.243 0.000 2.032 69 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 69 K C 2.319 178.839 176.600 -0.135 0.000 1.048 69 K CA 1.873 58.069 56.287 -0.152 0.000 0.927 69 K CB -0.196 32.251 32.500 -0.089 0.000 0.712 69 K HN 0.410 nan 8.250 nan 0.000 0.441 70 E N 0.714 120.838 120.200 -0.127 0.000 2.077 70 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 70 E C 2.089 178.621 176.600 -0.113 0.000 0.989 70 E CA 1.132 57.472 56.400 -0.100 0.000 0.800 70 E CB 0.007 29.655 29.700 -0.087 0.000 0.746 70 E HN 0.128 nan 8.360 nan 0.000 0.452 71 R N 0.706 121.114 120.500 -0.153 0.000 2.081 71 R HA -0.037 4.302 4.340 -0.002 0.000 0.235 71 R C 2.442 178.656 176.300 -0.143 0.000 1.131 71 R CA 1.127 57.138 56.100 -0.148 0.000 0.960 71 R CB -0.695 29.491 30.300 -0.189 0.000 0.856 71 R HN 0.217 nan 8.270 nan 0.000 0.436 72 L N -0.507 120.602 121.223 -0.191 0.000 2.376 72 L HA 0.070 4.409 4.340 -0.002 0.000 0.219 72 L C 2.002 178.801 176.870 -0.119 0.000 1.133 72 L CA 0.969 55.678 54.840 -0.217 0.000 0.816 72 L CB -0.398 41.464 42.059 -0.329 0.000 0.933 72 L HN 0.441 nan 8.230 nan 0.000 0.449 73 G N -0.662 108.084 108.800 -0.089 0.000 2.650 73 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.214 73 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.214 73 G C 0.845 175.728 174.900 -0.029 0.000 1.136 73 G CA -0.105 44.965 45.100 -0.049 0.000 0.789 73 G HN 0.032 nan 8.290 nan 0.000 0.536 74 K N 0.990 121.370 120.400 -0.033 0.000 2.258 74 K HA 0.118 4.437 4.320 -0.002 0.000 0.264 74 K C 0.552 177.155 176.600 0.004 0.000 1.007 74 K CA -0.424 55.853 56.287 -0.016 0.000 0.941 74 K CB 0.872 33.359 32.500 -0.022 0.000 0.966 74 K HN -0.118 nan 8.250 nan 0.000 0.480 75 D N 1.265 121.670 120.400 0.008 0.000 2.221 75 D HA -0.167 4.472 4.640 -0.002 0.000 0.204 75 D C 1.051 177.368 176.300 0.028 0.000 0.982 75 D CA 1.197 55.207 54.000 0.017 0.000 0.857 75 D CB 0.028 40.835 40.800 0.012 0.000 0.934 75 D HN 0.581 nan 8.370 nan 0.000 0.475 76 D N -0.625 119.792 120.400 0.028 0.000 2.371 76 D HA -0.090 4.549 4.640 -0.002 0.000 0.221 76 D C 1.177 177.519 176.300 0.070 0.000 0.986 76 D CA 0.192 54.217 54.000 0.042 0.000 0.899 76 D CB -0.763 40.058 40.800 0.036 0.000 0.902 76 D HN 0.184 nan 8.370 nan 0.000 0.530 77 C N 0.539 119.889 119.300 0.082 0.000 2.697 77 C HA 0.192 4.651 4.460 -0.002 0.000 0.267 77 C C 2.057 177.140 174.990 0.155 0.000 1.278 77 C CA -0.489 58.624 59.018 0.158 0.000 1.708 77 C CB -0.422 27.406 27.740 0.147 0.000 1.860 77 C HN 0.239 nan 8.230 nan 0.000 0.589 78 E N 1.509 121.762 120.200 0.088 0.000 2.265 78 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 78 E C 1.703 178.333 176.600 0.050 0.000 0.996 78 E CA 0.926 57.365 56.400 0.066 0.000 0.832 78 E CB -0.114 29.610 29.700 0.041 0.000 0.756 78 E HN 0.670 nan 8.360 nan 0.000 0.491 79 R N -0.406 120.120 120.500 0.043 0.000 2.509 79 R HA 0.341 4.679 4.340 -0.002 0.000 0.300 79 R C 0.633 176.915 176.300 -0.031 0.000 0.985 79 R CA 0.422 56.527 56.100 0.008 0.000 1.092 79 R CB 1.298 31.605 30.300 0.011 0.000 1.237 79 R HN 0.063 nan 8.270 nan 0.000 0.546 80 G N 1.436 110.223 108.800 -0.022 0.000 2.347 80 G HA2 0.122 4.081 3.960 -0.002 0.000 0.341 80 G HA3 0.122 4.081 3.960 -0.002 0.000 0.341 80 G C -1.446 173.428 174.900 -0.042 0.000 1.287 80 G CA -0.982 43.999 45.100 -0.198 0.000 0.984 80 G HN 0.135 nan 8.290 nan 0.000 0.526 81 F N -2.453 117.503 119.950 0.010 0.000 2.725 81 F HA 0.760 5.287 4.527 -0.002 0.000 0.309 81 F C -1.434 174.385 175.800 0.032 0.000 1.132 81 F CA -1.471 56.544 58.000 0.026 0.000 0.957 81 F CB 1.523 40.537 39.000 0.024 0.000 1.286 81 F HN 0.807 nan 8.300 nan 0.000 0.440 82 L N 3.396 124.797 121.223 0.296 0.000 2.324 82 L HA 0.617 4.955 4.340 -0.002 0.000 0.274 82 L C -1.427 175.623 176.870 0.300 0.000 1.012 82 L CA -0.514 54.461 54.840 0.225 0.000 0.859 82 L CB 1.076 43.191 42.059 0.094 0.000 1.224 82 L HN 0.727 nan 8.230 nan 0.000 0.429 83 L N 4.477 125.899 121.223 0.332 0.000 2.319 83 L HA 0.379 4.717 4.340 -0.002 0.000 0.280 83 L C -0.418 176.596 176.870 0.240 0.000 1.099 83 L CA -0.163 54.842 54.840 0.274 0.000 0.828 83 L CB 0.961 43.204 42.059 0.306 0.000 1.150 83 L HN 0.577 nan 8.230 nan 0.000 0.442 84 D N 2.963 123.507 120.400 0.239 0.000 2.471 84 D HA 0.414 5.052 4.640 -0.002 0.000 0.245 84 D C 0.736 177.155 176.300 0.198 0.000 1.116 84 D CA 0.086 54.221 54.000 0.225 0.000 0.853 84 D CB 1.609 42.611 40.800 0.337 0.000 1.123 84 D HN 0.674 nan 8.370 nan 0.000 0.540 85 G N 3.051 111.960 108.800 0.182 0.000 2.143 85 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.249 85 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.249 85 G C -0.111 174.931 174.900 0.236 0.000 0.981 85 G CA 0.317 45.523 45.100 0.177 0.000 0.665 85 G HN 0.538 nan 8.290 nan 0.000 0.528 86 F N 0.752 120.752 119.950 0.084 0.000 2.574 86 F HA 0.648 5.174 4.527 -0.001 0.000 0.313 86 F C -2.603 173.258 175.800 0.102 0.000 1.130 86 F CA -2.349 55.696 58.000 0.075 0.000 0.936 86 F CB 2.026 41.046 39.000 0.033 0.000 1.219 86 F HN -0.073 nan 8.300 nan 0.000 0.445 87 P HA 0.334 nan 4.420 nan 0.000 0.272 87 P C -0.376 176.757 177.300 -0.277 0.000 1.223 87 P CA -0.051 62.521 63.100 -0.880 0.000 0.784 87 P CB 0.931 32.295 31.700 -0.559 0.000 0.923 88 R N -0.179 120.177 120.500 -0.240 0.000 2.419 88 R HA 0.161 4.500 4.340 -0.002 0.000 0.235 88 R C 0.131 176.375 176.300 -0.094 0.000 0.899 88 R CA 0.377 56.433 56.100 -0.073 0.000 1.048 88 R CB 0.484 30.789 30.300 0.009 0.000 1.182 88 R HN 0.654 nan 8.270 nan 0.000 0.544 89 T N -4.253 110.197 114.554 -0.174 0.000 2.906 89 T HA 0.232 4.581 4.350 -0.002 0.000 0.295 89 T C 1.050 175.579 174.700 -0.285 0.000 1.075 89 T CA -0.875 61.122 62.100 -0.172 0.000 1.005 89 T CB 1.914 70.705 68.868 -0.128 0.000 1.136 89 T HN -0.229 nan 8.240 nan 0.000 0.498 90 V N 1.536 121.270 119.914 -0.300 0.000 2.332 90 V HA -0.106 4.013 4.120 -0.002 0.000 0.248 90 V C 3.133 178.945 176.094 -0.469 0.000 1.055 90 V CA 2.527 64.526 62.300 -0.501 0.000 1.038 90 V CB -1.511 30.094 31.823 -0.363 0.000 0.651 90 V HN 1.078 nan 8.190 nan 0.000 0.450 91 A N -0.845 121.813 122.820 -0.270 0.000 1.908 91 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 91 A C 2.185 179.654 177.584 -0.191 0.000 1.181 91 A CA 2.032 53.954 52.037 -0.191 0.000 0.627 91 A CB -0.494 18.441 19.000 -0.109 0.000 0.818 91 A HN 0.630 nan 8.150 nan 0.000 0.445 92 Q N -0.756 118.910 119.800 -0.222 0.000 2.084 92 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 92 Q C 2.439 178.251 176.000 -0.315 0.000 0.978 92 Q CA 1.398 57.051 55.803 -0.251 0.000 0.844 92 Q CB -0.387 28.084 28.738 -0.444 0.000 0.898 92 Q HN 0.700 nan 8.270 nan 0.000 0.426 93 A N 1.265 123.833 122.820 -0.421 0.000 1.902 93 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 93 A C 1.816 179.249 177.584 -0.253 0.000 1.181 93 A CA 1.497 53.301 52.037 -0.389 0.000 0.623 93 A CB -0.384 18.101 19.000 -0.858 0.000 0.818 93 A HN 0.334 nan 8.150 nan 0.000 0.443 94 E N -0.226 119.762 120.200 -0.353 0.000 2.077 94 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 94 E C 2.293 178.902 176.600 0.015 0.000 0.989 94 E CA 0.929 57.274 56.400 -0.091 0.000 0.800 94 E CB -0.284 29.354 29.700 -0.103 0.000 0.746 94 E HN 0.621 nan 8.360 nan 0.000 0.452 95 A N 1.142 123.960 122.820 -0.003 0.000 1.902 95 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 95 A C 2.151 179.800 177.584 0.108 0.000 1.181 95 A CA 0.969 53.041 52.037 0.058 0.000 0.623 95 A CB -0.442 18.603 19.000 0.075 0.000 0.818 95 A HN 0.218 nan 8.150 nan 0.000 0.443 96 L N -0.175 121.132 121.223 0.140 0.000 2.093 96 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 96 L C 2.185 179.164 176.870 0.181 0.000 1.085 96 L CA 1.983 56.944 54.840 0.202 0.000 0.755 96 L CB -0.605 41.616 42.059 0.271 0.000 0.904 96 L HN 0.393 nan 8.230 nan 0.000 0.435 97 E N -0.209 120.109 120.200 0.196 0.000 2.070 97 E HA -0.313 4.036 4.350 -0.002 0.000 0.197 97 E C 2.061 178.749 176.600 0.147 0.000 1.004 97 E CA 1.763 58.290 56.400 0.213 0.000 0.805 97 E CB -0.006 29.845 29.700 0.252 0.000 0.744 97 E HN 0.543 nan 8.360 nan 0.000 0.451 98 E N 0.776 121.046 120.200 0.116 0.000 2.047 98 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 98 E C 2.117 178.761 176.600 0.073 0.000 0.987 98 E CA 0.816 57.266 56.400 0.084 0.000 0.799 98 E CB -0.373 29.367 29.700 0.067 0.000 0.752 98 E HN 0.225 nan 8.360 nan 0.000 0.449 99 I N 0.263 120.878 120.570 0.074 0.000 2.151 99 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 99 I C 2.281 178.431 176.117 0.055 0.000 1.080 99 I CA 1.261 62.592 61.300 0.051 0.000 1.339 99 I CB -0.296 37.727 38.000 0.039 0.000 1.039 99 I HN 0.160 nan 8.210 nan 0.000 0.409 100 L N -0.214 121.061 121.223 0.086 0.000 2.240 100 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 100 L C 2.494 179.419 176.870 0.091 0.000 1.106 100 L CA 0.840 55.744 54.840 0.106 0.000 0.793 100 L CB -0.577 41.581 42.059 0.164 0.000 0.927 100 L HN 0.297 nan 8.230 nan 0.000 0.446 101 E N 1.096 121.347 120.200 0.085 0.000 2.038 101 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 101 E C 1.998 178.628 176.600 0.051 0.000 1.000 101 E CA 1.923 58.363 56.400 0.068 0.000 0.803 101 E CB 0.077 29.817 29.700 0.068 0.000 0.750 101 E HN 0.646 nan 8.360 nan 0.000 0.448 102 E N -0.119 120.109 120.200 0.046 0.000 2.204 102 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 102 E C 1.958 178.578 176.600 0.034 0.000 0.989 102 E CA 1.034 57.455 56.400 0.035 0.000 0.824 102 E CB -0.282 29.436 29.700 0.029 0.000 0.756 102 E HN 0.341 nan 8.360 nan 0.000 0.477 103 M N 0.528 120.153 119.600 0.042 0.000 2.619 103 M HA 0.107 4.585 4.480 -0.002 0.000 0.251 103 M C 1.160 177.491 176.300 0.051 0.000 1.106 103 M CA 0.858 56.186 55.300 0.047 0.000 1.086 103 M CB 0.111 32.748 32.600 0.062 0.000 1.465 103 M HN 0.376 nan 8.290 nan 0.000 0.506 104 G N 1.710 110.538 108.800 0.046 0.000 2.283 104 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.280 104 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.280 104 G C 0.103 175.028 174.900 0.041 0.000 1.029 104 G CA 0.196 45.318 45.100 0.036 0.000 0.840 104 G HN 0.382 nan 8.290 nan 0.000 0.505 105 K N 0.501 120.946 120.400 0.075 0.000 3.163 105 K HA 0.252 4.571 4.320 -0.002 0.000 0.186 105 K C -2.389 174.271 176.600 0.099 0.000 1.111 105 K CA -1.366 54.980 56.287 0.098 0.000 0.918 105 K CB 1.975 34.613 32.500 0.231 0.000 1.059 105 K HN 0.353 nan 8.250 nan 0.000 0.558 106 P HA 0.157 nan 4.420 nan 0.000 0.272 106 P C 0.410 177.627 177.300 -0.138 0.000 1.223 106 P CA -0.347 62.744 63.100 -0.014 0.000 0.784 106 P CB 0.937 32.616 31.700 -0.036 0.000 0.923 107 I N 2.132 122.575 120.570 -0.212 0.000 2.775 107 I HA -0.093 4.076 4.170 -0.002 0.000 0.290 107 I C 1.566 177.303 176.117 -0.632 0.000 1.203 107 I CA 0.656 61.723 61.300 -0.389 0.000 1.433 107 I CB 0.044 37.792 38.000 -0.419 0.000 1.354 107 I HN 0.314 nan 8.210 nan 0.000 0.579 108 D N 4.479 124.600 120.400 -0.465 0.000 2.197 108 D HA -0.006 4.632 4.640 -0.002 0.000 0.212 108 D C -0.416 175.573 176.300 -0.518 0.000 0.963 108 D CA 1.559 55.268 54.000 -0.486 0.000 0.864 108 D CB 0.308 40.866 40.800 -0.404 0.000 1.009 108 D HN 0.312 nan 8.370 nan 0.000 0.479 109 Y N -0.138 120.039 120.300 -0.205 0.000 2.421 109 Y HA 0.317 4.862 4.550 -0.009 0.000 0.339 109 Y C -0.451 175.398 175.900 -0.086 0.000 0.996 109 Y CA -0.970 57.080 58.100 -0.083 0.000 1.046 109 Y CB 2.099 40.512 38.460 -0.078 0.000 1.226 109 Y HN -0.397 nan 8.280 nan 0.000 0.445 110 V N 5.785 125.806 119.914 0.177 0.000 2.348 110 V HA 0.312 4.431 4.120 -0.002 0.000 0.270 110 V C -0.032 176.083 176.094 0.035 0.000 1.037 110 V CA -0.496 61.798 62.300 -0.009 0.000 0.872 110 V CB 0.379 32.035 31.823 -0.278 0.000 1.002 110 V HN 0.535 nan 8.190 nan 0.000 0.464 111 I N 4.788 125.362 120.570 0.007 0.000 2.291 111 I HA 0.261 4.429 4.170 -0.002 0.000 0.290 111 I C 0.349 176.464 176.117 -0.003 0.000 1.050 111 I CA -0.143 61.141 61.300 -0.028 0.000 1.245 111 I CB 0.746 38.708 38.000 -0.063 0.000 1.405 111 I HN 0.525 nan 8.210 nan 0.000 0.478 112 N N 7.888 126.590 118.700 0.003 0.000 2.415 112 N HA 0.292 5.030 4.740 -0.002 0.000 0.246 112 N C -0.521 174.992 175.510 0.006 0.000 1.078 112 N CA -0.265 52.798 53.050 0.021 0.000 0.942 112 N CB 0.508 39.018 38.487 0.037 0.000 1.140 112 N HN 0.447 nan 8.380 nan 0.000 0.501 113 I N 3.012 123.590 120.570 0.013 0.000 2.329 113 I HA 0.045 4.214 4.170 -0.002 0.000 0.295 113 I C 0.456 176.579 176.117 0.011 0.000 1.109 113 I CA -0.201 61.104 61.300 0.007 0.000 1.297 113 I CB 0.174 38.183 38.000 0.015 0.000 1.433 113 I HN 0.338 nan 8.210 nan 0.000 0.509 114 Q N 5.650 125.451 119.800 0.002 0.000 2.296 114 Q HA 0.397 4.736 4.340 -0.002 0.000 0.263 114 Q C -0.889 175.110 176.000 -0.001 0.000 1.026 114 Q CA -0.164 55.642 55.803 0.004 0.000 0.912 114 Q CB 1.679 30.417 28.738 -0.001 0.000 1.198 114 Q HN 0.460 nan 8.270 nan 0.000 0.407 115 V N 2.461 122.378 119.914 0.005 0.000 2.569 115 V HA 0.062 4.181 4.120 -0.002 0.000 0.301 115 V C -0.394 175.704 176.094 0.008 0.000 1.044 115 V CA -1.080 61.221 62.300 0.001 0.000 0.874 115 V CB 1.984 33.809 31.823 0.003 0.000 1.002 115 V HN 0.716 nan 8.190 nan 0.000 0.424 116 D N 4.104 124.505 120.400 0.002 0.000 2.658 116 D HA -0.080 4.558 4.640 -0.002 0.000 0.230 116 D C 1.487 177.798 176.300 0.018 0.000 1.118 116 D CA 0.516 54.521 54.000 0.008 0.000 0.848 116 D CB 1.028 41.830 40.800 0.002 0.000 1.160 116 D HN 0.775 nan 8.370 nan 0.000 0.497 117 K N 2.889 123.302 120.400 0.021 0.000 2.160 117 K HA -0.222 4.097 4.320 -0.002 0.000 0.206 117 K C 0.811 177.431 176.600 0.033 0.000 1.047 117 K CA 1.418 57.722 56.287 0.028 0.000 0.930 117 K CB -0.006 32.510 32.500 0.026 0.000 0.720 117 K HN 0.312 nan 8.250 nan 0.000 0.450 118 D N 1.264 121.681 120.400 0.028 0.000 2.263 118 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 118 D C 1.824 178.150 176.300 0.043 0.000 0.971 118 D CA 1.567 55.587 54.000 0.032 0.000 0.867 118 D CB 0.201 41.016 40.800 0.025 0.000 0.929 118 D HN 0.400 nan 8.370 nan 0.000 0.492 119 V N -2.287 117.654 119.914 0.045 0.000 3.621 119 V HA 0.181 4.300 4.120 -0.002 0.000 0.285 119 V C 1.911 178.061 176.094 0.094 0.000 1.346 119 V CA 0.065 62.404 62.300 0.066 0.000 1.104 119 V CB -0.453 31.390 31.823 0.034 0.000 0.913 119 V HN 0.006 nan 8.190 nan 0.000 0.432 120 L N -0.653 120.616 121.223 0.077 0.000 2.179 120 L HA 0.067 4.406 4.340 -0.002 0.000 0.208 120 L C 2.502 179.431 176.870 0.098 0.000 1.096 120 L CA 1.586 56.478 54.840 0.086 0.000 0.779 120 L CB -0.378 41.720 42.059 0.065 0.000 0.922 120 L HN 0.408 nan 8.230 nan 0.000 0.443 121 M N 0.539 120.189 119.600 0.084 0.000 2.080 121 M HA -0.259 4.220 4.480 -0.002 0.000 0.260 121 M C 2.103 178.464 176.300 0.101 0.000 1.068 121 M CA 1.877 57.223 55.300 0.078 0.000 1.109 121 M CB -0.362 32.274 32.600 0.060 0.000 1.342 121 M HN 0.163 nan 8.290 nan 0.000 0.405 122 E N -0.663 119.617 120.200 0.134 0.000 2.110 122 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 122 E C 2.091 178.870 176.600 0.298 0.000 0.988 122 E CA 1.007 57.514 56.400 0.178 0.000 0.804 122 E CB -0.004 29.830 29.700 0.224 0.000 0.745 122 E HN 0.470 nan 8.360 nan 0.000 0.458 123 R N 0.020 120.709 120.500 0.315 0.000 2.091 123 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 123 R C 2.467 178.943 176.300 0.294 0.000 1.136 123 R CA 1.043 57.359 56.100 0.360 0.000 0.959 123 R CB -0.370 30.065 30.300 0.225 0.000 0.856 123 R HN 0.316 nan 8.270 nan 0.000 0.437 124 L N -0.110 121.211 121.223 0.164 0.000 2.127 124 L HA -0.058 4.281 4.340 -0.002 0.000 0.203 124 L C 2.646 179.536 176.870 0.034 0.000 1.080 124 L CA 1.396 56.292 54.840 0.093 0.000 0.768 124 L CB -0.646 41.458 42.059 0.074 0.000 0.924 124 L HN 0.268 nan 8.230 nan 0.000 0.444 125 T N -3.184 111.384 114.554 0.023 0.000 2.915 125 T HA -0.071 4.278 4.350 -0.002 0.000 0.269 125 T C 1.732 176.363 174.700 -0.116 0.000 1.071 125 T CA 1.024 63.108 62.100 -0.027 0.000 1.132 125 T CB -0.502 68.359 68.868 -0.013 0.000 0.878 125 T HN 0.357 nan 8.240 nan 0.000 0.479 126 G N 0.689 109.361 108.800 -0.214 0.000 2.880 126 G HA2 0.109 4.068 3.960 -0.002 0.000 0.209 126 G HA3 0.109 4.068 3.960 -0.002 0.000 0.209 126 G C 0.703 175.226 174.900 -0.628 0.000 1.157 126 G CA -0.663 44.081 45.100 -0.593 0.000 0.779 126 G HN 0.584 nan 8.290 nan 0.000 0.539 127 R N 0.801 121.144 120.500 -0.263 0.000 2.570 127 R HA 0.253 4.592 4.340 -0.002 0.000 0.277 127 R C -0.416 175.808 176.300 -0.127 0.000 1.039 127 R CA 0.122 56.154 56.100 -0.113 0.000 1.065 127 R CB 0.323 30.621 30.300 -0.003 0.000 0.964 127 R HN -0.044 nan 8.270 nan 0.000 0.428 128 R N 4.709 125.162 120.500 -0.077 0.000 2.673 128 R HA 0.483 4.822 4.340 -0.002 0.000 0.281 128 R C -0.852 175.409 176.300 -0.064 0.000 0.991 128 R CA -0.790 55.252 56.100 -0.097 0.000 0.896 128 R CB 1.676 31.939 30.300 -0.061 0.000 1.201 128 R HN 0.610 nan 8.270 nan 0.000 0.457 129 I N 0.542 120.944 120.570 -0.280 0.000 2.608 129 I HA 0.285 4.454 4.170 -0.002 0.000 0.295 129 I C 0.115 176.136 176.117 -0.160 0.000 1.049 129 I CA -1.056 60.073 61.300 -0.285 0.000 1.063 129 I CB 2.482 40.111 38.000 -0.617 0.000 1.248 129 I HN 0.484 nan 8.210 nan 0.000 0.424 130 C N 4.293 123.648 119.300 0.091 0.000 2.629 130 C HA 0.110 4.569 4.460 -0.002 0.000 0.410 130 C C 1.978 177.139 174.990 0.285 0.000 1.339 130 C CA 0.087 59.217 59.018 0.186 0.000 1.810 130 C CB -0.119 27.741 27.740 0.199 0.000 2.549 130 C HN 0.997 nan 8.230 nan 0.000 0.589 131 S N 3.874 119.782 115.700 0.347 0.000 2.469 131 S HA -0.103 4.366 4.470 -0.002 0.000 0.238 131 S C 1.159 175.844 174.600 0.142 0.000 0.998 131 S CA 1.690 60.056 58.200 0.277 0.000 0.957 131 S CB -0.263 63.023 63.200 0.144 0.000 0.764 131 S HN 0.763 nan 8.310 nan 0.000 0.514 132 V N 0.845 120.834 119.914 0.126 0.000 2.690 132 V HA 0.046 4.165 4.120 -0.002 0.000 0.240 132 V C 2.548 178.688 176.094 0.077 0.000 1.078 132 V CA 0.976 63.324 62.300 0.080 0.000 1.102 132 V CB -0.020 31.840 31.823 0.063 0.000 0.800 132 V HN 0.865 nan 8.190 nan 0.000 0.479 133 C N -0.514 118.839 119.300 0.088 0.000 3.392 133 C HA 0.664 5.123 4.460 -0.002 0.000 0.301 133 C C 1.894 176.922 174.990 0.064 0.000 1.354 133 C CA 0.006 59.064 59.018 0.067 0.000 1.732 133 C CB 0.048 27.823 27.740 0.058 0.000 2.269 133 C HN 0.926 nan 8.230 nan 0.000 0.673 134 G N 1.415 110.270 108.800 0.091 0.000 2.162 134 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 134 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 134 G C 0.064 174.975 174.900 0.017 0.000 0.976 134 G CA 0.605 45.748 45.100 0.072 0.000 0.655 134 G HN 0.675 nan 8.290 nan 0.000 0.533 135 T N 1.775 116.335 114.554 0.009 0.000 2.934 135 T HA 0.434 4.783 4.350 -0.002 0.000 0.306 135 T C 0.647 175.238 174.700 -0.183 0.000 1.042 135 T CA 1.144 63.183 62.100 -0.102 0.000 1.145 135 T CB 0.961 69.763 68.868 -0.110 0.000 0.982 135 T HN 0.258 nan 8.240 nan 0.000 0.544 136 T N 3.521 117.896 114.554 -0.298 0.000 2.824 136 T HA 0.556 4.905 4.350 -0.002 0.000 0.280 136 T C -0.850 173.589 174.700 -0.436 0.000 0.995 136 T CA -0.352 61.610 62.100 -0.230 0.000 1.009 136 T CB 0.417 69.220 68.868 -0.107 0.000 0.955 136 T HN 0.433 nan 8.240 nan 0.000 0.452 137 Y N 0.544 120.836 120.300 -0.015 0.000 2.659 137 Y HA 0.549 5.098 4.550 -0.001 0.000 0.333 137 Y C 0.268 176.196 175.900 0.047 0.000 1.064 137 Y CA -1.171 56.938 58.100 0.015 0.000 1.141 137 Y CB 1.472 39.923 38.460 -0.015 0.000 1.316 137 Y HN 0.551 nan 8.280 nan 0.000 0.509 138 H N 1.565 120.726 119.070 0.151 0.000 2.667 138 H HA 0.317 4.872 4.556 -0.002 0.000 0.353 138 H C 0.319 175.628 175.328 -0.032 0.000 1.072 138 H CA -0.393 55.672 56.048 0.028 0.000 1.214 138 H CB 1.701 31.481 29.762 0.029 0.000 1.600 138 H HN 0.762 nan 8.280 nan 0.000 0.527 139 L N 3.466 124.467 121.223 -0.370 0.000 2.051 139 L HA -0.245 4.094 4.340 -0.002 0.000 0.214 139 L C 1.715 178.547 176.870 -0.064 0.000 1.076 139 L CA 1.644 56.358 54.840 -0.210 0.000 0.758 139 L CB -0.193 41.686 42.059 -0.300 0.000 0.890 139 L HN 0.378 nan 8.230 nan 0.000 0.433 140 V N -2.565 117.358 119.914 0.014 0.000 2.806 140 V HA -0.033 4.086 4.120 -0.002 0.000 0.239 140 V C 1.786 177.977 176.094 0.162 0.000 1.113 140 V CA 0.637 62.932 62.300 -0.009 0.000 1.137 140 V CB -0.312 31.367 31.823 -0.239 0.000 0.865 140 V HN 0.117 nan 8.190 nan 0.000 0.482 141 F N 0.603 120.691 119.950 0.231 0.000 2.512 141 F HA 0.264 4.791 4.527 -0.001 0.000 0.296 141 F C 1.161 176.991 175.800 0.049 0.000 1.110 141 F CA 0.372 58.365 58.000 -0.012 0.000 1.446 141 F CB -0.363 38.453 39.000 -0.306 0.000 1.092 141 F HN 0.313 nan 8.300 nan 0.000 0.554 142 N N -0.048 118.826 118.700 0.289 0.000 2.679 142 N HA 0.146 4.885 4.740 -0.002 0.000 0.240 142 N C -3.240 172.424 175.510 0.258 0.000 1.537 142 N CA -1.448 51.735 53.050 0.222 0.000 0.793 142 N CB 0.855 39.449 38.487 0.178 0.000 1.391 142 N HN -0.163 nan 8.380 nan 0.000 0.524 143 P HA 0.464 nan 4.420 nan 0.000 0.279 143 P C -2.685 174.696 177.300 0.135 0.000 1.252 143 P CA -1.049 62.138 63.100 0.144 0.000 0.811 143 P CB 0.766 32.505 31.700 0.065 0.000 1.035 144 P HA 0.238 nan 4.420 nan 0.000 0.277 144 P C 0.683 177.934 177.300 -0.081 0.000 1.271 144 P CA -0.297 62.679 63.100 -0.206 0.000 0.795 144 P CB 1.214 32.537 31.700 -0.628 0.000 1.101 145 K N -0.667 119.701 120.400 -0.055 0.000 2.025 145 K HA 0.008 4.327 4.320 -0.002 0.000 0.207 145 K C 0.510 177.082 176.600 -0.047 0.000 1.049 145 K CA 1.323 57.594 56.287 -0.027 0.000 0.933 145 K CB -0.491 32.004 32.500 -0.009 0.000 0.714 145 K HN 0.479 nan 8.250 nan 0.000 0.438 146 T N 3.266 117.775 114.554 -0.075 0.000 2.767 146 T HA 0.261 4.609 4.350 -0.002 0.000 0.284 146 T C -2.632 172.002 174.700 -0.109 0.000 0.973 146 T CA -1.746 60.309 62.100 -0.074 0.000 0.996 146 T CB 1.710 70.541 68.868 -0.061 0.000 0.927 146 T HN -0.124 nan 8.240 nan 0.000 0.456 147 P HA 0.219 nan 4.420 nan 0.000 0.265 147 P C 1.089 178.325 177.300 -0.108 0.000 1.193 147 P CA 0.745 63.783 63.100 -0.104 0.000 0.765 147 P CB 0.313 31.970 31.700 -0.071 0.000 0.823 148 G N 2.114 110.833 108.800 -0.135 0.000 2.184 148 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.264 148 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.264 148 G C 0.015 174.850 174.900 -0.108 0.000 0.975 148 G CA -0.311 44.726 45.100 -0.105 0.000 0.642 148 G HN 0.476 nan 8.290 nan 0.000 0.536 149 I N 0.371 120.847 120.570 -0.157 0.000 2.498 149 I HA 0.398 4.567 4.170 -0.002 0.000 0.290 149 I C 0.823 176.814 176.117 -0.210 0.000 1.032 149 I CA -1.414 59.809 61.300 -0.128 0.000 1.073 149 I CB 1.175 39.125 38.000 -0.084 0.000 1.251 149 I HN 0.201 nan 8.210 nan 0.000 0.426 150 C N 5.600 124.828 119.300 -0.121 0.000 2.637 150 C HA 0.126 4.585 4.460 -0.002 0.000 0.418 150 C C 1.794 176.786 174.990 0.003 0.000 1.319 150 C CA -0.046 58.936 59.018 -0.060 0.000 1.949 150 C CB -0.159 27.652 27.740 0.118 0.000 2.639 150 C HN 0.801 nan 8.230 nan 0.000 0.594 151 D N 2.283 122.734 120.400 0.084 0.000 2.178 151 D HA -0.085 4.554 4.640 -0.002 0.000 0.202 151 D C 1.903 178.254 176.300 0.085 0.000 0.974 151 D CA 1.502 55.554 54.000 0.087 0.000 0.841 151 D CB 0.047 40.934 40.800 0.145 0.000 0.953 151 D HN 0.696 nan 8.370 nan 0.000 0.478 152 K N 0.105 120.573 120.400 0.115 0.000 2.044 152 K HA -0.068 4.250 4.320 -0.002 0.000 0.204 152 K C 0.770 177.402 176.600 0.054 0.000 1.049 152 K CA 1.421 57.754 56.287 0.077 0.000 0.945 152 K CB 0.179 32.725 32.500 0.077 0.000 0.724 152 K HN 0.154 nan 8.250 nan 0.000 0.440 153 D N -2.162 118.273 120.400 0.058 0.000 2.556 153 D HA 0.124 4.763 4.640 -0.002 0.000 0.237 153 D C 0.798 177.119 176.300 0.034 0.000 1.296 153 D CA 0.272 54.297 54.000 0.042 0.000 0.807 153 D CB 0.527 41.353 40.800 0.042 0.000 1.084 153 D HN 0.232 nan 8.370 nan 0.000 0.510 154 G N 0.113 108.931 108.800 0.030 0.000 2.168 154 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.263 154 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.263 154 G C 0.777 175.687 174.900 0.016 0.000 0.977 154 G CA 0.136 45.244 45.100 0.014 0.000 0.659 154 G HN 0.810 nan 8.290 nan 0.000 0.533 155 G N -0.257 108.564 108.800 0.036 0.000 2.484 155 G HA2 0.422 4.381 3.960 -0.002 0.000 0.235 155 G HA3 0.422 4.381 3.960 -0.002 0.000 0.235 155 G C 0.163 175.087 174.900 0.039 0.000 1.282 155 G CA 0.079 45.207 45.100 0.047 0.000 0.857 155 G HN 0.583 nan 8.290 nan 0.000 0.571 156 E N 0.144 120.372 120.200 0.047 0.000 2.360 156 E HA 0.163 4.512 4.350 -0.002 0.000 0.269 156 E C 0.253 176.912 176.600 0.099 0.000 1.022 156 E CA -0.026 56.403 56.400 0.047 0.000 0.887 156 E CB 0.988 30.715 29.700 0.044 0.000 0.990 156 E HN 0.265 nan 8.360 nan 0.000 0.426 157 L N 3.813 125.070 121.223 0.056 0.000 2.375 157 L HA 0.388 4.727 4.340 -0.002 0.000 0.271 157 L C -0.224 176.730 176.870 0.140 0.000 1.107 157 L CA -0.690 54.188 54.840 0.063 0.000 0.806 157 L CB 0.033 42.061 42.059 -0.053 0.000 1.146 157 L HN 0.604 nan 8.230 nan 0.000 0.447 158 Y N -0.173 120.135 120.300 0.013 0.000 2.638 158 Y HA 0.551 5.099 4.550 -0.002 0.000 0.339 158 Y C -0.758 175.147 175.900 0.008 0.000 1.084 158 Y CA -1.324 56.779 58.100 0.005 0.000 1.068 158 Y CB 1.315 39.780 38.460 0.009 0.000 1.294 158 Y HN 0.516 nan 8.280 nan 0.000 0.480 159 Q N 2.402 122.281 119.800 0.131 0.000 2.271 159 Q HA 0.388 4.727 4.340 -0.002 0.000 0.258 159 Q C -0.696 175.398 176.000 0.157 0.000 0.936 159 Q CA -0.925 54.896 55.803 0.030 0.000 0.909 159 Q CB 1.246 30.005 28.738 0.034 0.000 1.253 159 Q HN 0.844 nan 8.270 nan 0.000 0.440 160 R N 1.927 122.459 120.500 0.053 0.000 2.640 160 R HA 0.014 4.353 4.340 -0.002 0.000 0.270 160 R C 0.829 177.202 176.300 0.122 0.000 1.024 160 R CA 0.736 56.922 56.100 0.144 0.000 1.085 160 R CB 0.528 30.872 30.300 0.073 0.000 0.963 160 R HN 0.887 nan 8.270 nan 0.000 0.426 161 A N 2.964 125.862 122.820 0.129 0.000 2.070 161 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 161 A C 1.078 178.697 177.584 0.058 0.000 1.159 161 A CA 1.743 53.829 52.037 0.081 0.000 0.656 161 A CB -0.210 18.829 19.000 0.065 0.000 0.800 161 A HN 0.883 nan 8.150 nan 0.000 0.453 162 D N -1.151 119.285 120.400 0.061 0.000 2.349 162 D HA 0.021 4.660 4.640 -0.002 0.000 0.214 162 D C -0.325 176.002 176.300 0.044 0.000 1.063 162 D CA 0.100 54.129 54.000 0.048 0.000 0.847 162 D CB -0.275 40.556 40.800 0.052 0.000 0.933 162 D HN 0.166 nan 8.370 nan 0.000 0.513 163 D N 0.779 121.205 120.400 0.042 0.000 2.690 163 D HA 0.081 4.720 4.640 -0.002 0.000 0.236 163 D C -0.225 176.089 176.300 0.023 0.000 1.218 163 D CA -0.156 53.864 54.000 0.032 0.000 0.829 163 D CB -0.386 40.427 40.800 0.022 0.000 1.009 163 D HN 0.471 nan 8.370 nan 0.000 0.482 164 N N -1.354 117.361 118.700 0.025 0.000 2.443 164 N HA 0.183 4.922 4.740 -0.002 0.000 0.293 164 N C 0.865 176.386 175.510 0.020 0.000 1.159 164 N CA -0.664 52.397 53.050 0.018 0.000 0.904 164 N CB 1.428 39.925 38.487 0.017 0.000 1.214 164 N HN -0.249 nan 8.380 nan 0.000 0.513 165 E N 0.247 120.457 120.200 0.017 0.000 2.086 165 E HA -0.290 4.059 4.350 -0.002 0.000 0.200 165 E C 0.890 177.501 176.600 0.019 0.000 1.012 165 E CA 1.682 58.094 56.400 0.019 0.000 0.812 165 E CB -0.121 29.589 29.700 0.016 0.000 0.743 165 E HN 0.696 nan 8.360 nan 0.000 0.453 166 E N -0.006 120.203 120.200 0.016 0.000 2.038 166 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 166 E C 2.213 178.823 176.600 0.018 0.000 1.000 166 E CA 1.634 58.043 56.400 0.015 0.000 0.803 166 E CB -0.113 29.594 29.700 0.011 0.000 0.750 166 E HN 0.227 nan 8.360 nan 0.000 0.448 167 T N 0.811 115.377 114.554 0.020 0.000 2.904 167 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 167 T C 2.127 176.845 174.700 0.029 0.000 1.059 167 T CA 0.564 62.678 62.100 0.023 0.000 1.137 167 T CB -0.052 68.831 68.868 0.024 0.000 0.879 167 T HN -0.046 nan 8.240 nan 0.000 0.467 168 V N 1.876 121.809 119.914 0.031 0.000 2.343 168 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 168 V C 2.784 178.899 176.094 0.034 0.000 1.051 168 V CA 1.933 64.255 62.300 0.037 0.000 1.036 168 V CB -1.121 30.726 31.823 0.039 0.000 0.654 168 V HN 0.511 nan 8.190 nan 0.000 0.451 169 T N -0.493 114.079 114.554 0.029 0.000 2.788 169 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 169 T C 2.003 176.719 174.700 0.026 0.000 1.044 169 T CA 1.818 63.934 62.100 0.027 0.000 1.139 169 T CB -0.193 68.688 68.868 0.022 0.000 0.867 169 T HN 0.310 nan 8.240 nan 0.000 0.454 170 K N 1.395 121.810 120.400 0.025 0.000 2.025 170 K HA 0.035 4.353 4.320 -0.002 0.000 0.207 170 K C 2.332 178.950 176.600 0.030 0.000 1.049 170 K CA 1.309 57.611 56.287 0.025 0.000 0.933 170 K CB -0.220 32.293 32.500 0.023 0.000 0.714 170 K HN 0.202 nan 8.250 nan 0.000 0.438 171 R N 0.081 120.602 120.500 0.034 0.000 2.091 171 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 171 R C 2.388 178.711 176.300 0.039 0.000 1.136 171 R CA 1.779 57.903 56.100 0.040 0.000 0.959 171 R CB -0.555 29.773 30.300 0.046 0.000 0.856 171 R HN 0.179 nan 8.270 nan 0.000 0.437 172 L N 0.485 121.730 121.223 0.037 0.000 2.046 172 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 172 L C 2.759 179.647 176.870 0.030 0.000 1.077 172 L CA 1.371 56.233 54.840 0.035 0.000 0.747 172 L CB -0.560 41.520 42.059 0.035 0.000 0.896 172 L HN 0.330 nan 8.230 nan 0.000 0.432 173 E N 0.461 120.677 120.200 0.027 0.000 2.051 173 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 173 E C 2.235 178.848 176.600 0.022 0.000 0.991 173 E CA 1.743 58.157 56.400 0.023 0.000 0.799 173 E CB 0.045 29.757 29.700 0.020 0.000 0.748 173 E HN 0.257 nan 8.360 nan 0.000 0.449 174 V N 2.170 122.099 119.914 0.025 0.000 2.343 174 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 174 V C 2.208 178.315 176.094 0.022 0.000 1.051 174 V CA 1.953 64.267 62.300 0.024 0.000 1.036 174 V CB -0.561 31.279 31.823 0.030 0.000 0.654 174 V HN 0.345 nan 8.190 nan 0.000 0.451 175 N N -0.682 118.035 118.700 0.028 0.000 2.250 175 N HA -0.011 4.728 4.740 -0.002 0.000 0.181 175 N C 1.867 177.392 175.510 0.026 0.000 1.017 175 N CA 1.145 54.213 53.050 0.030 0.000 0.866 175 N CB -0.108 38.403 38.487 0.040 0.000 0.985 175 N HN 0.409 nan 8.380 nan 0.000 0.429 176 M N 1.187 120.802 119.600 0.025 0.000 2.108 176 M HA -0.154 4.325 4.480 -0.002 0.000 0.261 176 M C 2.209 178.519 176.300 0.017 0.000 1.066 176 M CA 1.399 56.713 55.300 0.022 0.000 1.107 176 M CB -0.152 32.461 32.600 0.022 0.000 1.356 176 M HN 0.007 nan 8.290 nan 0.000 0.406 177 K N -0.056 120.352 120.400 0.013 0.000 2.152 177 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 177 K C 1.743 178.344 176.600 0.001 0.000 1.048 177 K CA 1.201 57.492 56.287 0.008 0.000 0.933 177 K CB 0.174 32.678 32.500 0.007 0.000 0.721 177 K HN 0.332 nan 8.250 nan 0.000 0.447 178 Q N -0.588 119.213 119.800 0.000 0.000 2.408 178 Q HA 0.014 4.353 4.340 -0.002 0.000 0.205 178 Q C 1.687 177.684 176.000 -0.005 0.000 0.919 178 Q CA 0.666 56.462 55.803 -0.012 0.000 0.932 178 Q CB 0.587 29.314 28.738 -0.019 0.000 1.058 178 Q HN 0.289 nan 8.270 nan 0.000 0.517 179 T N 1.446 116.007 114.554 0.012 0.000 2.639 179 T HA -0.079 4.270 4.350 -0.002 0.000 0.261 179 T C 1.907 176.625 174.700 0.030 0.000 1.053 179 T CA 1.585 63.700 62.100 0.026 0.000 1.158 179 T CB -0.211 68.677 68.868 0.032 0.000 0.863 179 T HN 0.383 nan 8.240 nan 0.000 0.413 180 A N 2.175 125.008 122.820 0.023 0.000 1.908 180 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 180 A C 0.123 177.722 177.584 0.025 0.000 1.181 180 A CA 1.472 53.524 52.037 0.025 0.000 0.627 180 A CB -1.668 17.343 19.000 0.018 0.000 0.818 180 A HN 0.391 nan 8.150 nan 0.000 0.445 181 P HA -0.119 nan 4.420 nan 0.000 0.217 181 P C 1.566 178.873 177.300 0.013 0.000 1.150 181 P CA 0.719 63.823 63.100 0.006 0.000 0.832 181 P CB -0.038 31.651 31.700 -0.018 0.000 0.787 182 L N -1.142 120.080 121.223 -0.001 0.000 2.072 182 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 182 L C 2.209 179.147 176.870 0.115 0.000 1.079 182 L CA 1.567 56.404 54.840 -0.006 0.000 0.752 182 L CB -1.313 40.740 42.059 -0.010 0.000 0.906 182 L HN -0.143 nan 8.230 nan 0.000 0.436 183 L N -0.721 120.574 121.223 0.120 0.000 2.012 183 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 183 L C 2.243 179.178 176.870 0.108 0.000 1.073 183 L CA 1.461 56.385 54.840 0.141 0.000 0.748 183 L CB -0.867 41.246 42.059 0.089 0.000 0.891 183 L HN 0.254 nan 8.230 nan 0.000 0.431 184 D N -0.292 120.149 120.400 0.069 0.000 2.123 184 D HA -0.236 4.402 4.640 -0.002 0.000 0.196 184 D C 1.868 178.182 176.300 0.023 0.000 0.992 184 D CA 1.244 55.266 54.000 0.037 0.000 0.833 184 D CB -0.294 40.523 40.800 0.029 0.000 0.954 184 D HN 0.210 nan 8.370 nan 0.000 0.455 185 F N 0.271 120.144 119.950 -0.127 0.000 2.069 185 F HA -0.307 4.224 4.527 0.007 0.000 0.298 185 F C 2.104 177.763 175.800 -0.236 0.000 1.113 185 F CA 1.510 59.374 58.000 -0.227 0.000 1.214 185 F CB -0.365 38.414 39.000 -0.369 0.000 0.978 185 F HN -0.051 nan 8.300 nan 0.000 0.474 186 Y N 0.263 120.606 120.300 0.071 0.000 2.263 186 Y HA -0.145 4.400 4.550 -0.007 0.000 0.292 186 Y C 2.303 178.032 175.900 -0.284 0.000 1.130 186 Y CA 1.547 59.567 58.100 -0.134 0.000 1.179 186 Y CB -1.185 37.306 38.460 0.052 0.000 0.998 186 Y HN 0.188 nan 8.280 nan 0.000 0.532 187 D N -0.070 120.328 120.400 -0.003 0.000 2.149 187 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 187 D C 2.163 178.384 176.300 -0.131 0.000 0.990 187 D CA 1.276 55.243 54.000 -0.054 0.000 0.839 187 D CB -0.027 40.764 40.800 -0.014 0.000 0.948 187 D HN 0.222 nan 8.370 nan 0.000 0.460 188 E N 0.128 120.222 120.200 -0.177 0.000 2.150 188 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 188 E C 1.624 178.070 176.600 -0.257 0.000 0.985 188 E CA 0.720 57.001 56.400 -0.199 0.000 0.814 188 E CB 0.120 29.692 29.700 -0.213 0.000 0.752 188 E HN 0.233 nan 8.360 nan 0.000 0.466 189 K N -0.738 119.431 120.400 -0.384 0.000 2.155 189 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 189 K C 1.546 177.913 176.600 -0.388 0.000 1.052 189 K CA 1.064 57.089 56.287 -0.437 0.000 0.948 189 K CB 0.060 32.169 32.500 -0.652 0.000 0.728 189 K HN 0.337 nan 8.250 nan 0.000 0.448 190 G N 0.889 109.466 108.800 -0.373 0.000 2.201 190 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.212 190 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.212 190 G C 0.461 175.317 174.900 -0.074 0.000 0.994 190 G CA 0.214 45.213 45.100 -0.168 0.000 0.644 190 G HN 0.424 nan 8.290 nan 0.000 0.508 191 Y N -0.806 119.520 120.300 0.043 0.000 2.706 191 Y HA 0.775 5.321 4.550 -0.007 0.000 0.255 191 Y C 0.688 176.648 175.900 0.099 0.000 1.163 191 Y CA -1.120 57.009 58.100 0.048 0.000 1.174 191 Y CB 0.138 38.580 38.460 -0.030 0.000 1.200 191 Y HN 0.229 nan 8.280 nan 0.000 0.544 192 L N 2.480 123.759 121.223 0.094 0.000 2.410 192 L HA 0.471 4.810 4.340 -0.002 0.000 0.273 192 L C -0.468 176.476 176.870 0.124 0.000 1.144 192 L CA -0.384 54.528 54.840 0.120 0.000 0.863 192 L CB 1.249 43.361 42.059 0.087 0.000 1.140 192 L HN 0.208 nan 8.230 nan 0.000 0.463 193 V N 6.640 126.608 119.914 0.091 0.000 2.540 193 V HA 0.537 4.655 4.120 -0.002 0.000 0.302 193 V C -0.654 175.417 176.094 -0.037 0.000 1.035 193 V CA -0.741 61.555 62.300 -0.006 0.000 0.873 193 V CB 1.782 33.505 31.823 -0.166 0.000 0.992 193 V HN 0.907 nan 8.190 nan 0.000 0.428 194 N N 5.054 123.737 118.700 -0.029 0.000 2.455 194 N HA 0.478 5.216 4.740 -0.002 0.000 0.280 194 N C -0.778 174.701 175.510 -0.052 0.000 1.055 194 N CA -0.140 52.894 53.050 -0.028 0.000 0.961 194 N CB 2.008 40.489 38.487 -0.010 0.000 1.121 194 N HN 0.475 nan 8.380 nan 0.000 0.476 195 V N 2.018 121.902 119.914 -0.051 0.000 2.628 195 V HA 0.197 4.316 4.120 -0.002 0.000 0.306 195 V C 0.337 176.410 176.094 -0.035 0.000 1.045 195 V CA -1.060 61.206 62.300 -0.056 0.000 0.905 195 V CB 1.872 33.653 31.823 -0.070 0.000 0.997 195 V HN 0.589 nan 8.190 nan 0.000 0.436 196 N N 3.153 121.833 118.700 -0.035 0.000 2.400 196 N HA 0.152 4.891 4.740 -0.002 0.000 0.267 196 N C 1.044 176.538 175.510 -0.028 0.000 1.208 196 N CA 0.496 53.528 53.050 -0.029 0.000 0.951 196 N CB 1.312 39.780 38.487 -0.030 0.000 1.227 196 N HN 0.831 nan 8.380 nan 0.000 0.488 197 G N 2.364 111.150 108.800 -0.023 0.000 2.920 197 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.208 197 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.208 197 G C 0.433 175.308 174.900 -0.041 0.000 1.159 197 G CA -0.015 45.072 45.100 -0.023 0.000 0.784 197 G HN 0.629 nan 8.290 nan 0.000 0.535 198 Q N 0.695 120.465 119.800 -0.049 0.000 3.135 198 Q HA 0.275 4.614 4.340 -0.002 0.000 0.344 198 Q C -0.190 175.761 176.000 -0.081 0.000 1.321 198 Q CA 0.008 55.766 55.803 -0.075 0.000 1.050 198 Q CB 0.177 28.876 28.738 -0.065 0.000 1.498 198 Q HN 0.526 nan 8.270 nan 0.000 0.503 199 Q N -0.604 119.148 119.800 -0.081 0.000 2.615 199 Q HA 0.308 4.647 4.340 -0.002 0.000 0.298 199 Q C -1.156 174.797 176.000 -0.079 0.000 1.023 199 Q CA -1.203 54.557 55.803 -0.072 0.000 0.768 199 Q CB 1.345 30.057 28.738 -0.044 0.000 1.500 199 Q HN 0.224 nan 8.270 nan 0.000 0.441 200 D N 0.729 121.091 120.400 -0.064 0.000 2.419 200 D HA -0.003 4.636 4.640 -0.002 0.000 0.236 200 D C 1.146 177.433 176.300 -0.022 0.000 1.165 200 D CA 0.470 54.441 54.000 -0.050 0.000 0.882 200 D CB 0.871 41.655 40.800 -0.027 0.000 1.201 200 D HN 0.482 nan 8.370 nan 0.000 0.443 201 I N 0.961 121.523 120.570 -0.015 0.000 2.194 201 I HA -0.388 3.780 4.170 -0.002 0.000 0.246 201 I C 2.233 178.377 176.117 0.045 0.000 1.093 201 I CA 1.548 62.851 61.300 0.005 0.000 1.355 201 I CB -0.194 37.802 38.000 -0.007 0.000 1.046 201 I HN 0.310 nan 8.210 nan 0.000 0.413 202 Q N 0.494 120.321 119.800 0.045 0.000 2.124 202 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 202 Q C 1.795 177.854 176.000 0.097 0.000 0.977 202 Q CA 1.613 57.469 55.803 0.088 0.000 0.850 202 Q CB -0.197 28.574 28.738 0.055 0.000 0.901 202 Q HN 0.504 nan 8.270 nan 0.000 0.429 203 D N -0.575 119.852 120.400 0.045 0.000 2.162 203 D HA -0.065 4.573 4.640 -0.002 0.000 0.203 203 D C 1.917 178.228 176.300 0.018 0.000 0.967 203 D CA 0.761 54.773 54.000 0.020 0.000 0.840 203 D CB 0.007 40.805 40.800 -0.003 0.000 0.972 203 D HN 0.081 nan 8.370 nan 0.000 0.482 204 V N 1.062 120.993 119.914 0.029 0.000 2.343 204 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 204 V C 2.291 178.429 176.094 0.073 0.000 1.051 204 V CA 1.367 63.685 62.300 0.031 0.000 1.036 204 V CB -0.682 31.158 31.823 0.029 0.000 0.654 204 V HN 0.145 nan 8.190 nan 0.000 0.451 205 Y N 1.443 121.729 120.300 -0.023 0.000 2.181 205 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 205 Y C 2.381 178.278 175.900 -0.005 0.000 1.146 205 Y CA 1.111 59.203 58.100 -0.012 0.000 1.164 205 Y CB -0.709 37.745 38.460 -0.010 0.000 0.982 205 Y HN 0.145 nan 8.280 nan 0.000 0.515 206 A N 0.221 122.989 122.820 -0.086 0.000 1.883 206 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 206 A C 1.944 179.436 177.584 -0.153 0.000 1.186 206 A CA 2.106 54.046 52.037 -0.161 0.000 0.624 206 A CB -0.920 18.044 19.000 -0.060 0.000 0.822 206 A HN 0.506 nan 8.150 nan 0.000 0.444 207 D N 0.021 120.362 120.400 -0.098 0.000 2.123 207 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 207 D C 1.878 178.101 176.300 -0.129 0.000 0.992 207 D CA 1.024 54.967 54.000 -0.095 0.000 0.833 207 D CB -0.373 40.385 40.800 -0.070 0.000 0.954 207 D HN 0.463 nan 8.370 nan 0.000 0.455 208 L N 0.521 121.662 121.223 -0.137 0.000 2.083 208 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 208 L C 2.342 179.108 176.870 -0.172 0.000 1.083 208 L CA 1.073 55.827 54.840 -0.144 0.000 0.752 208 L CB -0.252 41.776 42.059 -0.053 0.000 0.899 208 L HN -0.006 nan 8.230 nan 0.000 0.433 209 K N -0.253 119.994 120.400 -0.255 0.000 2.103 209 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 209 K C 2.013 178.561 176.600 -0.085 0.000 1.048 209 K CA 1.303 57.489 56.287 -0.169 0.000 0.930 209 K CB -0.330 31.998 32.500 -0.288 0.000 0.716 209 K HN 0.176 nan 8.250 nan 0.000 0.444 210 V N 1.951 121.804 119.914 -0.103 0.000 2.490 210 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 210 V C 2.174 178.236 176.094 -0.052 0.000 1.061 210 V CA 1.552 63.812 62.300 -0.066 0.000 1.064 210 V CB -0.482 31.301 31.823 -0.066 0.000 0.670 210 V HN 0.244 nan 8.190 nan 0.000 0.461 211 L N -1.076 120.091 121.223 -0.094 0.000 2.127 211 L HA 0.004 4.343 4.340 -0.002 0.000 0.203 211 L C 2.250 179.135 176.870 0.026 0.000 1.080 211 L CA 1.054 55.850 54.840 -0.072 0.000 0.768 211 L CB -0.461 41.377 42.059 -0.368 0.000 0.924 211 L HN 0.231 nan 8.230 nan 0.000 0.444 212 L N -0.100 121.068 121.223 -0.091 0.000 2.291 212 L HA -0.004 4.334 4.340 -0.002 0.000 0.214 212 L C 2.615 179.340 176.870 -0.241 0.000 1.120 212 L CA 0.832 55.542 54.840 -0.217 0.000 0.799 212 L CB -1.029 40.744 42.059 -0.478 0.000 0.925 212 L HN 0.315 nan 8.230 nan 0.000 0.446 213 G N 0.287 109.043 108.800 -0.072 0.000 2.462 213 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.220 213 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.220 213 G C 1.527 176.419 174.900 -0.014 0.000 1.121 213 G CA 0.723 45.831 45.100 0.013 0.000 0.758 213 G HN 0.495 nan 8.290 nan 0.000 0.559 214 G N 0.060 108.847 108.800 -0.021 0.000 2.679 214 G HA2 0.123 4.081 3.960 -0.002 0.000 0.212 214 G HA3 0.123 4.081 3.960 -0.002 0.000 0.212 214 G C 1.357 176.217 174.900 -0.067 0.000 1.137 214 G CA 0.321 45.404 45.100 -0.027 0.000 0.787 214 G HN 0.464 nan 8.290 nan 0.000 0.534 215 L N -1.028 120.134 121.223 -0.102 0.000 2.817 215 L HA 0.320 4.659 4.340 -0.002 0.000 0.248 215 L C 1.335 178.134 176.870 -0.119 0.000 1.133 215 L CA -0.305 54.453 54.840 -0.138 0.000 0.935 215 L CB 0.260 42.207 42.059 -0.188 0.000 1.266 215 L HN 0.002 nan 8.230 nan 0.000 0.535 216 K N 0.000 120.354 120.400 -0.077 0.000 2.780 216 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 216 K CA 0.000 56.300 56.287 0.022 0.000 0.838 216 K CB 0.000 32.583 32.500 0.139 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543