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 1gxs_1_A DATA FIRST_RESID 4 DATA SEQUENCE QQEDDRILGL PGQPNGVAFG MYGGYVTIDD NNGRALYYWF QEADTADPAA DATA SEQUENCE APLVLWLNGG PGCSSIGLGA MQELGAFRVH TNGESLLLNE YAWNKAANIL DATA SEQUENCE FAESPAGVGF SYSNTSSDLS MGDDKMAQDT YTFLVKWFER FPHYNYREFY DATA SEQUENCE IAGESGHFIP QLSQVVYRNR NNSPFINFQG LLVSSGLTND HEDMIGMFES DATA SEQUENCE WWHHGLISDE TRDSGLKVcP GTSFMHPTPE cTEVWNKALA EQGNINPYTI DATA SEQUENCE YTPTCDREPS PYQRRFW 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.872 176.000 -0.213 0.000 1.003 4 Q CA 0.000 55.684 55.803 -0.198 0.000 1.022 4 Q CB 0.000 28.589 28.738 -0.249 0.000 1.108 5 Q N 0.912 120.442 119.800 -0.451 0.000 2.103 5 Q HA -0.325 4.008 4.340 -0.013 0.000 0.213 5 Q C 1.140 177.177 176.000 0.062 0.000 1.008 5 Q CA 2.367 57.910 55.803 -0.434 0.000 0.879 5 Q CB -0.502 27.669 28.738 -0.946 0.000 0.946 5 Q HN 0.678 nan 8.270 nan 0.000 0.413 6 E N 1.695 121.926 120.200 0.052 0.000 2.169 6 E HA -0.282 4.060 4.350 -0.013 0.000 0.202 6 E C 1.300 177.966 176.600 0.109 0.000 1.016 6 E CA 2.030 58.498 56.400 0.114 0.000 0.817 6 E CB -0.638 29.086 29.700 0.040 0.000 0.736 6 E HN 0.610 nan 8.360 nan 0.000 0.462 7 D N 1.153 121.603 120.400 0.084 0.000 2.149 7 D HA -0.093 4.540 4.640 -0.013 0.000 0.201 7 D C 0.845 177.223 176.300 0.130 0.000 0.972 7 D CA 1.181 55.231 54.000 0.083 0.000 0.835 7 D CB -0.171 40.667 40.800 0.064 0.000 0.966 7 D HN 0.231 nan 8.370 nan 0.000 0.476 8 D N 0.549 121.079 120.400 0.217 0.000 2.349 8 D HA -0.017 4.616 4.640 -0.013 0.000 0.224 8 D C 0.806 177.298 176.300 0.321 0.000 1.029 8 D CA 0.073 54.261 54.000 0.312 0.000 0.879 8 D CB -0.125 40.971 40.800 0.493 0.000 0.906 8 D HN 0.039 nan 8.370 nan 0.000 0.528 9 R N 0.919 121.526 120.500 0.178 0.000 2.489 9 R HA 0.205 4.537 4.340 -0.013 0.000 0.287 9 R C -0.229 176.018 176.300 -0.088 0.000 1.053 9 R CA 0.034 56.042 56.100 -0.153 0.000 1.036 9 R CB 0.238 30.473 30.300 -0.109 0.000 0.966 9 R HN -0.056 nan 8.270 nan 0.000 0.432 10 I N 6.896 127.396 120.570 -0.116 0.000 2.297 10 I HA 0.042 4.204 4.170 -0.013 0.000 0.291 10 I C 0.335 176.419 176.117 -0.056 0.000 1.033 10 I CA -0.385 60.891 61.300 -0.039 0.000 1.253 10 I CB 1.317 39.340 38.000 0.039 0.000 1.396 10 I HN 0.681 nan 8.210 nan 0.000 0.476 11 L N 5.887 127.080 121.223 -0.051 0.000 2.249 11 L HA 0.348 4.680 4.340 -0.013 0.000 0.207 11 L C 1.074 177.917 176.870 -0.046 0.000 1.090 11 L CA 0.415 55.226 54.840 -0.049 0.000 0.802 11 L CB -0.371 41.664 42.059 -0.039 0.000 0.947 11 L HN 0.701 nan 8.230 nan 0.000 0.453 12 G N -1.080 107.690 108.800 -0.049 0.000 2.667 12 G HA2 0.577 4.529 3.960 -0.013 0.000 0.294 12 G HA3 0.577 4.529 3.960 -0.013 0.000 0.294 12 G C -1.857 172.996 174.900 -0.079 0.000 1.467 12 G CA -0.573 44.492 45.100 -0.057 0.000 0.852 12 G HN -0.123 nan 8.290 nan 0.000 0.521 13 L N 0.870 122.028 121.223 -0.109 0.000 2.342 13 L HA 0.510 4.842 4.340 -0.013 0.000 0.271 13 L C -2.187 174.598 176.870 -0.143 0.000 1.008 13 L CA -2.077 52.673 54.840 -0.150 0.000 0.818 13 L CB 2.722 44.649 42.059 -0.220 0.000 1.296 13 L HN 0.272 nan 8.230 nan 0.000 0.427 14 P HA 0.155 nan 4.420 nan 0.000 0.267 14 P C 0.594 177.828 177.300 -0.109 0.000 1.205 14 P CA 0.372 63.413 63.100 -0.100 0.000 0.765 14 P CB 0.777 32.426 31.700 -0.085 0.000 0.828 15 G N 1.572 110.322 108.800 -0.084 0.000 2.162 15 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.260 15 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.260 15 G C 0.265 175.105 174.900 -0.099 0.000 0.976 15 G CA -0.124 44.932 45.100 -0.073 0.000 0.655 15 G HN 0.669 nan 8.290 nan 0.000 0.533 16 Q N 1.481 121.199 119.800 -0.137 0.000 2.274 16 Q HA 0.362 4.694 4.340 -0.013 0.000 0.280 16 Q C -1.263 174.710 176.000 -0.045 0.000 1.047 16 Q CA -1.006 54.701 55.803 -0.159 0.000 0.907 16 Q CB 0.712 29.355 28.738 -0.159 0.000 1.171 16 Q HN 0.409 nan 8.270 nan 0.000 0.381 17 P HA -0.025 nan 4.420 nan 0.000 0.272 17 P C -0.495 176.841 177.300 0.060 0.000 1.230 17 P CA 0.050 63.183 63.100 0.055 0.000 0.788 17 P CB 0.677 32.440 31.700 0.105 0.000 0.949 18 N N 0.006 118.729 118.700 0.038 0.000 2.348 18 N HA -0.089 4.643 4.740 -0.013 0.000 0.185 18 N C 1.132 176.663 175.510 0.035 0.000 1.019 18 N CA 1.237 54.304 53.050 0.028 0.000 0.880 18 N CB -0.195 38.302 38.487 0.017 0.000 0.965 18 N HN 0.624 nan 8.380 nan 0.000 0.437 19 G N 0.288 109.122 108.800 0.057 0.000 4.975 19 G HA2 0.335 4.287 3.960 -0.013 0.000 0.312 19 G HA3 0.335 4.287 3.960 -0.013 0.000 0.312 19 G C -0.676 174.259 174.900 0.058 0.000 1.425 19 G CA -0.334 44.794 45.100 0.048 0.000 1.076 19 G HN 0.139 nan 8.290 nan 0.000 0.586 20 V N 0.057 119.986 119.914 0.025 0.000 2.481 20 V HA 0.815 4.927 4.120 -0.013 0.000 0.286 20 V C 0.479 176.480 176.094 -0.155 0.000 1.042 20 V CA 0.113 62.373 62.300 -0.067 0.000 0.928 20 V CB 1.739 33.445 31.823 -0.196 0.000 0.986 20 V HN 0.438 nan 8.190 nan 0.000 0.462 21 A N 5.128 127.882 122.820 -0.110 0.000 2.469 21 A HA 0.546 4.858 4.320 -0.013 0.000 0.245 21 A C 0.377 177.966 177.584 0.008 0.000 1.221 21 A CA -0.075 51.950 52.037 -0.020 0.000 0.946 21 A CB -0.177 18.873 19.000 0.084 0.000 1.049 21 A HN 1.164 nan 8.150 nan 0.000 0.529 22 F N -1.510 118.462 119.950 0.036 0.000 2.408 22 F HA 0.787 5.307 4.527 -0.012 0.000 0.325 22 F C 0.618 176.452 175.800 0.057 0.000 1.082 22 F CA -1.430 56.589 58.000 0.032 0.000 1.032 22 F CB 0.112 39.104 39.000 -0.014 0.000 1.259 22 F HN -0.007 nan 8.300 nan 0.000 0.503 23 G N 1.109 110.016 108.800 0.178 0.000 2.476 23 G HA2 0.573 4.525 3.960 -0.013 0.000 0.286 23 G HA3 0.573 4.525 3.960 -0.013 0.000 0.286 23 G C -1.177 173.840 174.900 0.195 0.000 1.177 23 G CA -0.970 44.201 45.100 0.119 0.000 0.870 23 G HN 0.670 nan 8.290 nan 0.000 0.528 24 M N 0.319 119.978 119.600 0.099 0.000 2.446 24 M HA 0.415 4.887 4.480 -0.013 0.000 0.294 24 M C -1.801 174.572 176.300 0.121 0.000 1.158 24 M CA -0.493 54.977 55.300 0.284 0.000 0.899 24 M CB 2.913 35.780 32.600 0.446 0.000 1.687 24 M HN 0.540 nan 8.290 nan 0.000 0.455 25 Y N -0.198 120.460 120.300 0.596 0.000 2.477 25 Y HA 0.816 5.358 4.550 -0.013 0.000 0.347 25 Y C 0.239 176.444 175.900 0.508 0.000 0.981 25 Y CA -0.813 57.654 58.100 0.613 0.000 1.033 25 Y CB 2.711 41.714 38.460 0.905 0.000 1.245 25 Y HN 0.743 nan 8.280 nan 0.000 0.455 26 G N 0.026 108.998 108.800 0.288 0.000 2.746 26 G HA2 0.637 4.590 3.960 -0.013 0.000 0.297 26 G HA3 0.637 4.590 3.960 -0.013 0.000 0.297 26 G C -0.888 173.796 174.900 -0.361 0.000 1.426 26 G CA -0.217 44.710 45.100 -0.288 0.000 0.989 26 G HN 1.019 nan 8.290 nan 0.000 0.520 27 G N -0.695 107.591 108.800 -0.857 0.000 2.335 27 G HA2 0.496 4.448 3.960 -0.013 0.000 0.291 27 G HA3 0.496 4.448 3.960 -0.013 0.000 0.291 27 G C -2.134 172.620 174.900 -0.244 0.000 1.261 27 G CA -0.685 44.271 45.100 -0.241 0.000 0.871 27 G HN 0.608 nan 8.290 nan 0.000 0.491 28 Y N -1.047 119.400 120.300 0.245 0.000 2.446 28 Y HA 0.666 5.207 4.550 -0.015 0.000 0.338 28 Y C 0.138 176.246 175.900 0.347 0.000 1.055 28 Y CA -0.699 57.593 58.100 0.319 0.000 1.101 28 Y CB 2.615 41.254 38.460 0.298 0.000 1.221 28 Y HN 0.303 nan 8.280 nan 0.000 0.460 29 V N 2.473 122.715 119.914 0.545 0.000 2.444 29 V HA 0.286 4.398 4.120 -0.013 0.000 0.294 29 V C -0.458 175.813 176.094 0.296 0.000 1.022 29 V CA -0.924 61.615 62.300 0.398 0.000 0.850 29 V CB 1.804 33.898 31.823 0.452 0.000 0.992 29 V HN 0.826 nan 8.190 nan 0.000 0.426 30 T N 6.381 121.043 114.554 0.180 0.000 2.814 30 T HA 0.306 4.649 4.350 -0.013 0.000 0.297 30 T C 1.227 175.982 174.700 0.091 0.000 0.956 30 T CA 0.108 62.266 62.100 0.098 0.000 1.123 30 T CB 0.415 69.318 68.868 0.058 0.000 0.902 30 T HN 0.684 nan 8.240 nan 0.000 0.528 31 I N -0.639 119.976 120.570 0.076 0.000 4.070 31 I HA 0.462 4.625 4.170 -0.013 0.000 0.328 31 I C 0.154 176.294 176.117 0.039 0.000 1.298 31 I CA -0.092 61.251 61.300 0.072 0.000 1.173 31 I CB 0.552 38.610 38.000 0.098 0.000 1.051 31 I HN 0.320 nan 8.210 nan 0.000 0.409 32 D N 1.029 121.441 120.400 0.020 0.000 2.616 32 D HA 0.134 4.766 4.640 -0.013 0.000 0.238 32 D C -0.008 176.297 176.300 0.008 0.000 1.354 32 D CA -0.239 53.770 54.000 0.015 0.000 0.970 32 D CB 1.595 42.402 40.800 0.011 0.000 1.369 32 D HN -0.015 nan 8.370 nan 0.000 0.585 33 D N 2.288 122.696 120.400 0.014 0.000 2.144 33 D HA -0.104 4.529 4.640 -0.013 0.000 0.200 33 D C 1.053 177.362 176.300 0.014 0.000 0.978 33 D CA 0.925 54.934 54.000 0.014 0.000 0.833 33 D CB 0.499 41.309 40.800 0.016 0.000 0.961 33 D HN 0.492 nan 8.370 nan 0.000 0.470 34 N N 0.897 119.606 118.700 0.015 0.000 2.080 34 N HA -0.121 4.611 4.740 -0.013 0.000 0.189 34 N C 1.352 176.872 175.510 0.017 0.000 1.036 34 N CA 0.946 54.006 53.050 0.016 0.000 0.846 34 N CB -0.136 38.361 38.487 0.017 0.000 1.015 34 N HN 0.036 nan 8.380 nan 0.000 0.423 35 N N -0.426 118.283 118.700 0.015 0.000 2.457 35 N HA 0.094 4.826 4.740 -0.013 0.000 0.180 35 N C 0.449 175.969 175.510 0.016 0.000 1.050 35 N CA 0.844 53.904 53.050 0.017 0.000 0.906 35 N CB 0.085 38.580 38.487 0.014 0.000 0.968 35 N HN 0.338 nan 8.380 nan 0.000 0.445 36 G N 0.908 109.711 108.800 0.005 0.000 2.289 36 G HA2 -0.319 3.633 3.960 -0.013 0.000 0.280 36 G HA3 -0.319 3.633 3.960 -0.013 0.000 0.280 36 G C -0.137 174.711 174.900 -0.086 0.000 1.089 36 G CA -0.087 45.011 45.100 -0.003 0.000 0.939 36 G HN 0.440 nan 8.290 nan 0.000 0.499 37 R N 0.042 120.481 120.500 -0.102 0.000 2.255 37 R HA 0.719 5.051 4.340 -0.013 0.000 0.326 37 R C 0.107 176.292 176.300 -0.192 0.000 0.986 37 R CA 0.214 56.215 56.100 -0.166 0.000 0.847 37 R CB 0.874 31.136 30.300 -0.064 0.000 1.111 37 R HN 0.873 nan 8.270 nan 0.000 0.452 38 A N 5.625 128.235 122.820 -0.350 0.000 2.422 38 A HA 0.515 4.827 4.320 -0.013 0.000 0.302 38 A C -1.276 176.342 177.584 0.057 0.000 1.041 38 A CA -0.793 51.153 52.037 -0.151 0.000 0.708 38 A CB 1.247 20.090 19.000 -0.263 0.000 1.257 38 A HN 0.665 nan 8.150 nan 0.000 0.414 39 L N 1.876 123.238 121.223 0.232 0.000 2.309 39 L HA 0.427 4.760 4.340 -0.013 0.000 0.282 39 L C -0.666 176.397 176.870 0.322 0.000 1.036 39 L CA -0.757 54.208 54.840 0.209 0.000 0.806 39 L CB 1.432 43.460 42.059 -0.052 0.000 1.220 39 L HN 0.810 nan 8.230 nan 0.000 0.429 40 Y N 3.580 123.951 120.300 0.117 0.000 2.310 40 Y HA 0.420 4.963 4.550 -0.012 0.000 0.326 40 Y C -0.608 175.326 175.900 0.057 0.000 1.151 40 Y CA -0.602 57.438 58.100 -0.100 0.000 1.195 40 Y CB 0.891 39.213 38.460 -0.230 0.000 1.210 40 Y HN 0.412 nan 8.280 nan 0.000 0.483 41 Y N 3.848 123.697 120.300 -0.752 0.000 2.545 41 Y HA 0.628 5.171 4.550 -0.011 0.000 0.348 41 Y C -2.109 173.645 175.900 -0.243 0.000 1.002 41 Y CA -2.134 55.803 58.100 -0.272 0.000 1.039 41 Y CB 1.106 39.637 38.460 0.120 0.000 1.271 41 Y HN 0.673 nan 8.280 nan 0.000 0.467 42 W N 6.060 127.373 121.300 0.022 0.000 2.619 42 W HA 0.565 5.220 4.660 -0.007 0.000 0.327 42 W C -2.536 174.335 176.519 0.588 0.000 1.027 42 W CA -2.331 55.149 57.345 0.226 0.000 1.233 42 W CB 1.712 31.348 29.460 0.294 0.000 1.370 42 W HN 0.527 nan 8.180 nan 0.000 0.453 43 F N 5.667 125.981 119.950 0.607 0.000 2.411 43 F HA 0.480 4.999 4.527 -0.014 0.000 0.352 43 F C -0.282 175.653 175.800 0.224 0.000 1.123 43 F CA -0.797 57.392 58.000 0.316 0.000 1.044 43 F CB 1.177 40.402 39.000 0.375 0.000 1.135 43 F HN 0.328 nan 8.300 nan 0.000 0.461 44 Q N 5.080 124.758 119.800 -0.203 0.000 2.368 44 Q HA 0.253 4.585 4.340 -0.013 0.000 0.263 44 Q C -0.481 175.242 176.000 -0.462 0.000 1.009 44 Q CA -0.588 55.068 55.803 -0.244 0.000 0.818 44 Q CB 1.791 30.375 28.738 -0.257 0.000 1.239 44 Q HN 0.639 nan 8.270 nan 0.000 0.464 45 E N 1.122 121.094 120.200 -0.380 0.000 2.408 45 E HA 0.221 4.563 4.350 -0.013 0.000 0.259 45 E C -0.262 176.280 176.600 -0.097 0.000 1.110 45 E CA -0.338 55.913 56.400 -0.248 0.000 0.929 45 E CB 0.654 30.363 29.700 0.014 0.000 0.971 45 E HN 0.619 nan 8.360 nan 0.000 0.438 46 A N 2.282 125.093 122.820 -0.016 0.000 2.520 46 A HA -0.043 4.269 4.320 -0.013 0.000 0.245 46 A C -0.002 177.587 177.584 0.008 0.000 1.072 46 A CA 0.009 52.035 52.037 -0.018 0.000 0.761 46 A CB 0.140 19.174 19.000 0.057 0.000 1.004 46 A HN 0.524 nan 8.150 nan 0.000 0.499 47 D N 1.726 122.090 120.400 -0.061 0.000 2.557 47 D HA 0.421 5.053 4.640 -0.013 0.000 0.236 47 D C -0.019 176.290 176.300 0.014 0.000 1.154 47 D CA 0.367 54.373 54.000 0.009 0.000 0.985 47 D CB 0.118 40.855 40.800 -0.105 0.000 1.010 47 D HN 0.461 nan 8.370 nan 0.000 0.516 48 T N -0.357 114.223 114.554 0.044 0.000 2.812 48 T HA 0.615 4.958 4.350 -0.013 0.000 0.294 48 T C 0.991 175.721 174.700 0.052 0.000 1.159 48 T CA 0.092 62.213 62.100 0.036 0.000 1.008 48 T CB 1.300 70.187 68.868 0.032 0.000 1.289 48 T HN 0.032 nan 8.240 nan 0.000 0.514 49 A N 0.713 123.559 122.820 0.043 0.000 1.873 49 A HA 0.159 4.471 4.320 -0.013 0.000 0.215 49 A C 0.804 178.421 177.584 0.054 0.000 1.186 49 A CA 1.489 53.553 52.037 0.045 0.000 0.616 49 A CB -0.375 18.646 19.000 0.035 0.000 0.823 49 A HN 0.674 nan 8.150 nan 0.000 0.442 50 D N -1.755 118.677 120.400 0.054 0.000 2.438 50 D HA 0.421 5.053 4.640 -0.013 0.000 0.257 50 D C -2.142 174.203 176.300 0.075 0.000 1.148 50 D CA -2.172 51.865 54.000 0.061 0.000 0.902 50 D CB 1.192 42.021 40.800 0.050 0.000 1.062 50 D HN -0.048 nan 8.370 nan 0.000 0.518 51 P HA -0.135 nan 4.420 nan 0.000 0.217 51 P C 1.061 178.437 177.300 0.126 0.000 1.148 51 P CA 1.094 64.267 63.100 0.122 0.000 0.828 51 P CB 0.292 32.082 31.700 0.149 0.000 0.783 52 A N -0.422 122.454 122.820 0.094 0.000 2.067 52 A HA -0.000 4.312 4.320 -0.013 0.000 0.219 52 A C 2.207 179.833 177.584 0.070 0.000 1.158 52 A CA 1.670 53.744 52.037 0.062 0.000 0.661 52 A CB -1.281 17.742 19.000 0.038 0.000 0.801 52 A HN 0.223 nan 8.150 nan 0.000 0.452 53 A N -0.338 122.529 122.820 0.078 0.000 2.021 53 A HA 0.546 4.858 4.320 -0.013 0.000 0.216 53 A C 1.488 179.135 177.584 0.105 0.000 1.163 53 A CA 0.787 52.871 52.037 0.079 0.000 0.676 53 A CB -0.698 18.340 19.000 0.063 0.000 0.818 53 A HN 0.941 nan 8.150 nan 0.000 0.453 54 A N 1.259 124.152 122.820 0.122 0.000 2.445 54 A HA 0.520 4.832 4.320 -0.013 0.000 0.242 54 A C -1.883 175.826 177.584 0.209 0.000 1.075 54 A CA -1.113 51.009 52.037 0.143 0.000 0.777 54 A CB -0.149 18.928 19.000 0.130 0.000 1.013 54 A HN 0.344 nan 8.150 nan 0.000 0.493 55 P HA 0.306 nan 4.420 nan 0.000 0.277 55 P C -0.826 176.697 177.300 0.373 0.000 1.276 55 P CA -0.336 62.959 63.100 0.325 0.000 0.788 55 P CB 0.573 32.516 31.700 0.404 0.000 1.114 56 L N 0.496 121.986 121.223 0.445 0.000 2.322 56 L HA 0.481 4.814 4.340 -0.013 0.000 0.281 56 L C -1.065 176.029 176.870 0.374 0.000 1.014 56 L CA -0.583 54.531 54.840 0.457 0.000 0.815 56 L CB 1.436 43.843 42.059 0.580 0.000 1.247 56 L HN 0.046 nan 8.230 nan 0.000 0.421 57 V N 5.845 125.897 119.914 0.231 0.000 2.577 57 V HA 0.396 4.508 4.120 -0.013 0.000 0.303 57 V C -0.654 175.462 176.094 0.036 0.000 1.042 57 V CA -0.665 61.709 62.300 0.123 0.000 0.872 57 V CB 1.705 33.629 31.823 0.168 0.000 0.998 57 V HN 0.687 nan 8.190 nan 0.000 0.423 58 L N 5.697 126.910 121.223 -0.016 0.000 2.281 58 L HA 0.459 4.791 4.340 -0.013 0.000 0.285 58 L C -0.698 176.198 176.870 0.044 0.000 1.074 58 L CA 0.124 54.961 54.840 -0.004 0.000 0.817 58 L CB 0.593 42.703 42.059 0.085 0.000 1.168 58 L HN 0.790 nan 8.230 nan 0.000 0.434 59 W N 8.122 129.333 121.300 -0.147 0.000 2.478 59 W HA 0.521 5.173 4.660 -0.014 0.000 0.318 59 W C -1.992 174.568 176.519 0.069 0.000 1.062 59 W CA -0.864 56.453 57.345 -0.046 0.000 1.210 59 W CB 1.461 30.851 29.460 -0.117 0.000 1.325 59 W HN 0.401 nan 8.180 nan 0.000 0.496 60 L N 5.949 126.773 121.223 -0.666 0.000 2.385 60 L HA 0.303 4.635 4.340 -0.013 0.000 0.273 60 L C -0.181 176.397 176.870 -0.487 0.000 0.990 60 L CA -0.799 53.830 54.840 -0.351 0.000 0.821 60 L CB 2.162 44.160 42.059 -0.101 0.000 1.279 60 L HN 0.441 nan 8.230 nan 0.000 0.412 61 N N 0.138 118.793 118.700 -0.075 0.000 2.447 61 N HA 0.690 5.422 4.740 -0.013 0.000 0.271 61 N C 0.156 175.713 175.510 0.079 0.000 1.226 61 N CA -0.004 53.057 53.050 0.018 0.000 0.980 61 N CB 1.679 40.251 38.487 0.142 0.000 1.206 61 N HN 0.723 nan 8.380 nan 0.000 0.558 62 G N -2.253 106.548 108.800 0.001 0.000 3.356 62 G HA2 0.600 4.552 3.960 -0.013 0.000 0.178 62 G HA3 0.600 4.552 3.960 -0.013 0.000 0.178 62 G C 0.188 175.072 174.900 -0.026 0.000 1.130 62 G CA 0.009 45.036 45.100 -0.122 0.000 0.800 62 G HN 0.787 nan 8.290 nan 0.000 0.669 63 G N -0.619 108.158 108.800 -0.038 0.000 3.736 63 G HA2 -0.013 3.939 3.960 -0.013 0.000 0.196 63 G HA3 -0.013 3.939 3.960 -0.013 0.000 0.196 63 G C -2.263 172.800 174.900 0.271 0.000 1.811 63 G CA 0.353 45.559 45.100 0.177 0.000 1.175 63 G HN 0.828 nan 8.290 nan 0.000 0.429 64 P HA 0.386 nan 4.420 nan 0.000 0.269 64 P C 0.956 178.449 177.300 0.322 0.000 1.215 64 P CA 2.062 65.340 63.100 0.296 0.000 0.780 64 P CB 0.888 32.811 31.700 0.372 0.000 0.898 65 G N 0.145 109.104 108.800 0.265 0.000 2.255 65 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.196 65 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.196 65 G C 0.068 174.945 174.900 -0.039 0.000 0.998 65 G CA -0.215 44.971 45.100 0.143 0.000 0.656 65 G HN 0.687 nan 8.290 nan 0.000 0.490 66 C N 0.977 120.212 119.300 -0.109 0.000 2.382 66 C HA 0.784 5.236 4.460 -0.013 0.000 0.363 66 C C 1.357 176.329 174.990 -0.029 0.000 1.213 66 C CA 0.233 59.149 59.018 -0.171 0.000 2.363 66 C CB 1.396 28.985 27.740 -0.252 0.000 2.397 66 C HN 0.634 nan 8.230 nan 0.000 0.573 67 S N 1.131 116.808 115.700 -0.038 0.000 2.474 67 S HA 0.093 4.555 4.470 -0.013 0.000 0.276 67 S C 1.115 175.771 174.600 0.093 0.000 1.227 67 S CA -0.349 57.864 58.200 0.021 0.000 1.050 67 S CB 0.624 63.804 63.200 -0.033 0.000 0.939 67 S HN 0.773 nan 8.310 nan 0.000 0.490 68 S N 4.861 120.661 115.700 0.167 0.000 2.400 68 S HA -0.078 4.385 4.470 -0.013 0.000 0.232 68 S C 1.584 176.324 174.600 0.233 0.000 1.025 68 S CA 1.204 59.587 58.200 0.305 0.000 0.993 68 S CB -0.296 63.125 63.200 0.368 0.000 0.808 68 S HN 0.803 nan 8.310 nan 0.000 0.478 69 I N 0.730 121.395 120.570 0.158 0.000 2.400 69 I HA -0.015 4.147 4.170 -0.013 0.000 0.248 69 I C 2.574 178.705 176.117 0.023 0.000 1.109 69 I CA 0.934 62.288 61.300 0.090 0.000 1.425 69 I CB -0.488 37.679 38.000 0.279 0.000 1.094 69 I HN 0.360 nan 8.210 nan 0.000 0.425 70 G N 0.550 109.361 108.800 0.018 0.000 2.430 70 G HA2 -0.017 3.935 3.960 -0.013 0.000 0.216 70 G HA3 -0.017 3.935 3.960 -0.013 0.000 0.216 70 G C 1.570 176.461 174.900 -0.016 0.000 1.146 70 G CA 0.265 45.355 45.100 -0.017 0.000 0.793 70 G HN 0.149 nan 8.290 nan 0.000 0.537 71 L N -0.007 121.220 121.223 0.006 0.000 2.228 71 L HA 0.237 4.570 4.340 -0.013 0.000 0.196 71 L C 3.128 179.977 176.870 -0.035 0.000 1.162 71 L CA 0.758 55.605 54.840 0.011 0.000 0.801 71 L CB -0.997 41.096 42.059 0.057 0.000 0.983 71 L HN 0.245 nan 8.230 nan 0.000 0.471 72 G N 0.030 108.860 108.800 0.050 0.000 2.631 72 G HA2 -0.353 3.600 3.960 -0.013 0.000 0.219 72 G HA3 -0.353 3.600 3.960 -0.013 0.000 0.219 72 G C 1.622 176.252 174.900 -0.451 0.000 1.214 72 G CA 1.360 46.387 45.100 -0.120 0.000 0.785 72 G HN 0.499 nan 8.290 nan 0.000 0.596 73 A N -0.388 122.005 122.820 -0.710 0.000 1.854 73 A HA 0.182 4.495 4.320 -0.013 0.000 0.214 73 A C 2.402 179.770 177.584 -0.360 0.000 1.192 73 A CA 2.060 53.530 52.037 -0.944 0.000 0.611 73 A CB -0.230 18.052 19.000 -1.197 0.000 0.832 73 A HN 0.308 nan 8.150 nan 0.000 0.442 74 M N -0.882 118.630 119.600 -0.146 0.000 2.447 74 M HA 0.068 4.541 4.480 -0.013 0.000 0.264 74 M C 1.770 178.049 176.300 -0.035 0.000 1.095 74 M CA 1.031 56.323 55.300 -0.014 0.000 1.125 74 M CB -0.810 31.820 32.600 0.051 0.000 1.389 74 M HN 0.518 nan 8.290 nan 0.000 0.459 75 Q N -0.877 118.877 119.800 -0.077 0.000 2.391 75 Q HA 0.073 4.405 4.340 -0.013 0.000 0.243 75 Q C 1.298 177.236 176.000 -0.104 0.000 0.874 75 Q CA 0.313 56.080 55.803 -0.061 0.000 0.950 75 Q CB 1.024 29.740 28.738 -0.037 0.000 1.103 75 Q HN 0.539 nan 8.270 nan 0.000 0.544 76 E N 0.539 120.626 120.200 -0.188 0.000 2.098 76 E HA 0.038 4.380 4.350 -0.013 0.000 0.196 76 E C 1.198 177.575 176.600 -0.372 0.000 0.955 76 E CA 0.506 56.744 56.400 -0.271 0.000 0.936 76 E CB 0.334 29.821 29.700 -0.355 0.000 1.054 76 E HN 0.129 nan 8.360 nan 0.000 0.482 77 L N -1.858 119.024 121.223 -0.569 0.000 3.016 77 L HA 0.523 4.855 4.340 -0.013 0.000 0.267 77 L C 0.707 177.320 176.870 -0.428 0.000 1.182 77 L CA -0.557 53.848 54.840 -0.726 0.000 0.997 77 L CB 0.965 42.045 42.059 -1.631 0.000 1.354 77 L HN 0.003 nan 8.230 nan 0.000 0.569 78 G N -0.407 108.200 108.800 -0.321 0.000 2.547 78 G HA2 0.480 4.432 3.960 -0.013 0.000 0.291 78 G HA3 0.480 4.432 3.960 -0.013 0.000 0.291 78 G C 0.846 175.581 174.900 -0.275 0.000 1.211 78 G CA -0.151 44.797 45.100 -0.253 0.000 0.950 78 G HN 0.189 nan 8.290 nan 0.000 0.504 79 A N -0.668 121.906 122.820 -0.410 0.000 2.019 79 A HA 0.260 4.572 4.320 -0.013 0.000 0.219 79 A C 0.401 177.642 177.584 -0.573 0.000 1.164 79 A CA 0.861 52.537 52.037 -0.602 0.000 0.644 79 A CB -0.326 18.085 19.000 -0.982 0.000 0.805 79 A HN 0.376 nan 8.150 nan 0.000 0.449 80 F N -1.466 118.487 119.950 0.004 0.000 2.579 80 F HA 0.694 5.215 4.527 -0.011 0.000 0.324 80 F C 0.529 176.347 175.800 0.029 0.000 1.058 80 F CA -0.995 57.044 58.000 0.064 0.000 0.944 80 F CB 1.297 40.388 39.000 0.152 0.000 1.245 80 F HN -0.147 nan 8.300 nan 0.000 0.477 81 R N 0.433 121.087 120.500 0.256 0.000 2.837 81 R HA 0.733 5.065 4.340 -0.013 0.000 0.271 81 R C -1.610 174.789 176.300 0.164 0.000 0.993 81 R CA -1.048 55.144 56.100 0.153 0.000 0.931 81 R CB 2.316 32.676 30.300 0.100 0.000 1.206 81 R HN 0.418 nan 8.270 nan 0.000 0.474 82 V N 1.785 121.771 119.914 0.119 0.000 2.427 82 V HA 0.219 4.331 4.120 -0.013 0.000 0.286 82 V C 0.769 176.940 176.094 0.129 0.000 1.034 82 V CA -0.721 61.645 62.300 0.109 0.000 0.893 82 V CB 1.180 33.041 31.823 0.062 0.000 0.982 82 V HN 0.607 nan 8.190 nan 0.000 0.452 83 H N 2.823 121.910 119.070 0.028 0.000 2.757 83 H HA 0.012 4.560 4.556 -0.013 0.000 0.370 83 H C 1.362 176.697 175.328 0.012 0.000 1.172 83 H CA 0.460 56.521 56.048 0.022 0.000 1.426 83 H CB 1.574 31.347 29.762 0.019 0.000 1.438 83 H HN 0.907 nan 8.280 nan 0.000 0.612 84 T N 0.281 114.500 114.554 -0.558 0.000 2.996 84 T HA -0.213 4.129 4.350 -0.013 0.000 0.271 84 T C 1.235 175.739 174.700 -0.326 0.000 1.126 84 T CA 1.230 63.085 62.100 -0.409 0.000 1.103 84 T CB -0.258 68.374 68.868 -0.394 0.000 0.870 84 T HN 0.670 nan 8.240 nan 0.000 0.528 85 N N 1.337 119.840 118.700 -0.328 0.000 2.398 85 N HA 0.186 4.918 4.740 -0.013 0.000 0.188 85 N C 1.595 177.080 175.510 -0.043 0.000 1.122 85 N CA 0.565 53.553 53.050 -0.103 0.000 0.866 85 N CB -0.728 37.769 38.487 0.016 0.000 0.970 85 N HN 0.582 nan 8.380 nan 0.000 0.462 86 G N 0.030 108.808 108.800 -0.036 0.000 2.166 86 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.260 86 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.260 86 G C 0.523 175.421 174.900 -0.003 0.000 0.986 86 G CA 0.773 45.862 45.100 -0.018 0.000 0.683 86 G HN 0.549 nan 8.290 nan 0.000 0.527 87 E N -1.040 119.172 120.200 0.019 0.000 2.500 87 E HA 0.171 4.513 4.350 -0.013 0.000 0.217 87 E C 0.437 177.046 176.600 0.015 0.000 0.848 87 E CA 0.339 56.744 56.400 0.009 0.000 1.217 87 E CB 0.731 30.435 29.700 0.008 0.000 1.217 87 E HN 0.351 nan 8.360 nan 0.000 0.573 88 S N 1.173 116.910 115.700 0.062 0.000 2.549 88 S HA 0.498 4.960 4.470 -0.013 0.000 0.297 88 S C -0.266 174.368 174.600 0.057 0.000 1.115 88 S CA -0.633 57.594 58.200 0.046 0.000 1.059 88 S CB 1.502 64.734 63.200 0.053 0.000 1.046 88 S HN 0.071 nan 8.310 nan 0.000 0.506 89 L N 2.582 123.806 121.223 0.003 0.000 2.344 89 L HA 0.710 5.042 4.340 -0.013 0.000 0.272 89 L C -0.873 176.052 176.870 0.093 0.000 1.035 89 L CA -1.022 53.838 54.840 0.034 0.000 0.807 89 L CB 1.079 43.059 42.059 -0.131 0.000 1.237 89 L HN 0.557 nan 8.230 nan 0.000 0.442 90 L N -0.007 121.324 121.223 0.180 0.000 2.393 90 L HA 0.623 4.955 4.340 -0.013 0.000 0.260 90 L C -1.076 175.944 176.870 0.250 0.000 1.002 90 L CA -0.885 54.052 54.840 0.163 0.000 0.818 90 L CB 1.172 43.279 42.059 0.079 0.000 1.369 90 L HN 0.148 nan 8.230 nan 0.000 0.412 91 L N 2.324 123.661 121.223 0.189 0.000 2.380 91 L HA 0.378 4.711 4.340 -0.013 0.000 0.273 91 L C -0.041 176.844 176.870 0.025 0.000 1.138 91 L CA 0.390 55.295 54.840 0.108 0.000 0.832 91 L CB 0.571 42.669 42.059 0.065 0.000 1.124 91 L HN 0.858 nan 8.230 nan 0.000 0.454 92 N N 2.101 120.777 118.700 -0.040 0.000 2.457 92 N HA 0.060 4.792 4.740 -0.013 0.000 0.250 92 N C 1.024 176.477 175.510 -0.096 0.000 0.982 92 N CA -0.305 52.724 53.050 -0.036 0.000 0.941 92 N CB 0.917 39.384 38.487 -0.033 0.000 1.120 92 N HN 0.585 nan 8.380 nan 0.000 0.505 93 E N 2.782 122.890 120.200 -0.154 0.000 2.401 93 E HA -0.213 4.129 4.350 -0.013 0.000 0.199 93 E C -0.270 176.070 176.600 -0.434 0.000 1.023 93 E CA 1.266 57.478 56.400 -0.314 0.000 0.859 93 E CB -0.290 29.152 29.700 -0.430 0.000 0.780 93 E HN 0.672 nan 8.360 nan 0.000 0.523 94 Y N 1.071 121.370 120.300 -0.002 0.000 2.708 94 Y HA 0.451 4.993 4.550 -0.013 0.000 0.287 94 Y C 0.813 176.758 175.900 0.076 0.000 1.145 94 Y CA -0.447 57.673 58.100 0.035 0.000 1.249 94 Y CB 0.217 38.710 38.460 0.056 0.000 1.152 94 Y HN 0.051 nan 8.280 nan 0.000 0.532 95 A N -0.361 122.499 122.820 0.067 0.000 2.540 95 A HA -0.050 4.263 4.320 -0.013 0.000 0.239 95 A C 0.310 177.985 177.584 0.152 0.000 1.061 95 A CA -0.190 51.856 52.037 0.015 0.000 0.758 95 A CB 0.074 18.967 19.000 -0.177 0.000 0.991 95 A HN 0.644 nan 8.150 nan 0.000 0.502 96 W N 1.398 122.607 121.300 -0.152 0.000 2.699 96 W HA -0.061 4.592 4.660 -0.012 0.000 0.249 96 W C 1.754 178.172 176.519 -0.169 0.000 1.280 96 W CA 0.785 58.045 57.345 -0.141 0.000 1.345 96 W CB -0.461 28.907 29.460 -0.152 0.000 1.128 96 W HN 0.932 nan 8.180 nan 0.000 0.642 97 N N 0.746 119.417 118.700 -0.048 0.000 2.521 97 N HA -0.099 4.634 4.740 -0.013 0.000 0.188 97 N C 1.056 176.468 175.510 -0.163 0.000 1.146 97 N CA 0.596 53.549 53.050 -0.161 0.000 0.893 97 N CB -0.531 37.736 38.487 -0.367 0.000 0.975 97 N HN 0.157 nan 8.380 nan 0.000 0.451 98 K N -0.157 120.173 120.400 -0.117 0.000 2.288 98 K HA 0.122 4.434 4.320 -0.013 0.000 0.201 98 K C 1.306 177.871 176.600 -0.059 0.000 1.048 98 K CA 1.146 57.380 56.287 -0.088 0.000 0.956 98 K CB 0.150 32.607 32.500 -0.072 0.000 0.746 98 K HN 0.332 nan 8.250 nan 0.000 0.461 99 A N -0.089 122.695 122.820 -0.059 0.000 2.382 99 A HA 0.535 4.847 4.320 -0.013 0.000 0.228 99 A C 0.224 177.794 177.584 -0.022 0.000 1.217 99 A CA 0.185 52.187 52.037 -0.059 0.000 0.923 99 A CB 0.656 19.584 19.000 -0.120 0.000 0.979 99 A HN 0.173 nan 8.150 nan 0.000 0.515 100 A N -0.428 122.393 122.820 0.001 0.000 2.586 100 A HA 0.573 4.885 4.320 -0.013 0.000 0.290 100 A C -1.674 175.944 177.584 0.057 0.000 1.086 100 A CA -0.790 51.283 52.037 0.060 0.000 0.665 100 A CB 0.397 19.444 19.000 0.079 0.000 1.279 100 A HN 0.082 nan 8.150 nan 0.000 0.423 101 N N 1.372 120.158 118.700 0.143 0.000 2.411 101 N HA 0.366 5.099 4.740 -0.013 0.000 0.259 101 N C -0.903 174.686 175.510 0.131 0.000 1.103 101 N CA 0.073 53.202 53.050 0.133 0.000 0.954 101 N CB 0.798 39.524 38.487 0.399 0.000 1.085 101 N HN 0.458 nan 8.380 nan 0.000 0.485 102 I N 2.965 123.515 120.570 -0.034 0.000 2.339 102 I HA 0.252 4.414 4.170 -0.013 0.000 0.290 102 I C 0.011 176.031 176.117 -0.162 0.000 0.994 102 I CA -0.825 60.373 61.300 -0.171 0.000 1.191 102 I CB 1.262 39.014 38.000 -0.415 0.000 1.343 102 I HN 0.222 nan 8.210 nan 0.000 0.458 103 L N 7.946 129.039 121.223 -0.216 0.000 2.262 103 L HA 0.513 4.845 4.340 -0.013 0.000 0.288 103 L C -1.106 175.592 176.870 -0.286 0.000 1.035 103 L CA 0.011 54.721 54.840 -0.217 0.000 0.820 103 L CB 0.423 42.140 42.059 -0.571 0.000 1.204 103 L HN 0.195 nan 8.230 nan 0.000 0.424 104 F N 4.786 124.835 119.950 0.164 0.000 2.405 104 F HA 0.697 5.216 4.527 -0.013 0.000 0.355 104 F C 0.680 176.579 175.800 0.164 0.000 1.121 104 F CA -0.411 57.708 58.000 0.199 0.000 1.112 104 F CB 1.178 40.318 39.000 0.234 0.000 1.126 104 F HN 0.608 nan 8.300 nan 0.000 0.481 105 A N 3.098 126.039 122.820 0.202 0.000 2.330 105 A HA 0.549 4.861 4.320 -0.013 0.000 0.327 105 A C -0.471 177.128 177.584 0.025 0.000 1.155 105 A CA -0.774 51.247 52.037 -0.026 0.000 0.803 105 A CB 0.595 19.328 19.000 -0.445 0.000 1.208 105 A HN 0.755 nan 8.150 nan 0.000 0.477 106 E N 1.174 121.411 120.200 0.062 0.000 2.180 106 E HA 0.419 4.761 4.350 -0.013 0.000 0.283 106 E C -0.537 176.051 176.600 -0.020 0.000 1.061 106 E CA 0.015 56.462 56.400 0.079 0.000 0.861 106 E CB 1.005 30.804 29.700 0.165 0.000 1.056 106 E HN 0.489 nan 8.360 nan 0.000 0.407 107 S N 3.917 119.587 115.700 -0.050 0.000 2.536 107 S HA 0.485 4.948 4.470 -0.013 0.000 0.271 107 S C -2.615 171.911 174.600 -0.122 0.000 1.134 107 S CA -1.497 56.630 58.200 -0.121 0.000 0.897 107 S CB 1.314 64.382 63.200 -0.219 0.000 1.094 107 S HN 0.271 nan 8.310 nan 0.000 0.473 108 P HA 0.364 nan 4.420 nan 0.000 0.279 108 P C -0.650 176.644 177.300 -0.010 0.000 1.282 108 P CA -0.430 62.623 63.100 -0.079 0.000 0.788 108 P CB 0.208 31.866 31.700 -0.070 0.000 1.139 109 A N -0.629 122.193 122.820 0.004 0.000 2.565 109 A HA 0.386 4.699 4.320 -0.013 0.000 0.237 109 A C 1.352 178.975 177.584 0.066 0.000 1.053 109 A CA 0.960 53.021 52.037 0.039 0.000 0.755 109 A CB -1.617 17.388 19.000 0.009 0.000 0.980 109 A HN 0.919 nan 8.150 nan 0.000 0.506 110 G N 0.790 109.652 108.800 0.104 0.000 2.201 110 G HA2 -0.113 3.839 3.960 -0.013 0.000 0.212 110 G HA3 -0.113 3.839 3.960 -0.013 0.000 0.212 110 G C 0.081 175.024 174.900 0.073 0.000 0.994 110 G CA -0.015 45.143 45.100 0.096 0.000 0.644 110 G HN 1.420 nan 8.290 nan 0.000 0.508 111 V N 1.447 121.401 119.914 0.066 0.000 2.407 111 V HA 0.655 4.767 4.120 -0.013 0.000 0.278 111 V C 1.706 177.813 176.094 0.020 0.000 1.037 111 V CA 0.770 63.090 62.300 0.032 0.000 0.900 111 V CB 0.497 32.340 31.823 0.034 0.000 0.983 111 V HN 1.856 nan 8.190 nan 0.000 0.459 112 G N 4.944 113.703 108.800 -0.068 0.000 2.686 112 G HA2 -0.363 3.589 3.960 -0.013 0.000 0.329 112 G HA3 -0.363 3.589 3.960 -0.013 0.000 0.329 112 G C 0.419 175.195 174.900 -0.208 0.000 1.187 112 G CA 1.303 46.270 45.100 -0.221 0.000 0.965 112 G HN 0.595 nan 8.290 nan 0.000 0.549 113 F N 2.517 122.498 119.950 0.051 0.000 2.746 113 F HA 0.444 4.964 4.527 -0.011 0.000 0.297 113 F C 1.892 177.907 175.800 0.359 0.000 1.113 113 F CA 0.431 58.477 58.000 0.075 0.000 1.367 113 F CB 0.305 39.149 39.000 -0.260 0.000 1.111 113 F HN 0.184 nan 8.300 nan 0.000 0.590 114 S N 0.635 116.619 115.700 0.473 0.000 2.565 114 S HA 0.388 4.850 4.470 -0.013 0.000 0.276 114 S C -0.708 174.127 174.600 0.392 0.000 1.326 114 S CA -0.184 58.289 58.200 0.455 0.000 1.045 114 S CB 0.263 63.607 63.200 0.241 0.000 0.918 114 S HN 0.341 nan 8.310 nan 0.000 0.505 115 Y N -0.721 119.701 120.300 0.203 0.000 2.625 115 Y HA 0.786 5.331 4.550 -0.008 0.000 0.338 115 Y C -0.721 175.222 175.900 0.071 0.000 1.123 115 Y CA -1.106 57.060 58.100 0.109 0.000 1.046 115 Y CB 1.035 39.545 38.460 0.084 0.000 1.299 115 Y HN 0.456 nan 8.280 nan 0.000 0.464 116 S N 0.823 116.592 115.700 0.114 0.000 2.521 116 S HA 0.377 4.840 4.470 -0.013 0.000 0.295 116 S C -0.326 174.387 174.600 0.189 0.000 1.098 116 S CA -0.801 57.422 58.200 0.038 0.000 0.999 116 S CB 0.859 64.077 63.200 0.030 0.000 1.034 116 S HN 0.763 nan 8.310 nan 0.000 0.483 117 N N 1.784 120.578 118.700 0.158 0.000 2.494 117 N HA 0.029 4.761 4.740 -0.013 0.000 0.182 117 N C -0.120 175.439 175.510 0.081 0.000 1.076 117 N CA 0.658 53.792 53.050 0.140 0.000 0.908 117 N CB 0.136 38.698 38.487 0.125 0.000 0.967 117 N HN 0.479 nan 8.380 nan 0.000 0.449 118 T N 0.221 114.811 114.554 0.060 0.000 2.781 118 T HA 0.124 4.466 4.350 -0.013 0.000 0.305 118 T C 1.266 175.995 174.700 0.049 0.000 1.001 118 T CA -0.498 61.630 62.100 0.047 0.000 0.950 118 T CB 1.273 70.162 68.868 0.035 0.000 0.955 118 T HN 0.130 nan 8.240 nan 0.000 0.471 119 S N 2.254 117.984 115.700 0.049 0.000 2.469 119 S HA -0.137 4.325 4.470 -0.013 0.000 0.238 119 S C 2.171 176.797 174.600 0.045 0.000 0.998 119 S CA 0.993 59.223 58.200 0.050 0.000 0.957 119 S CB -0.462 62.766 63.200 0.045 0.000 0.764 119 S HN 0.688 nan 8.310 nan 0.000 0.514 120 S N 1.439 117.163 115.700 0.039 0.000 2.474 120 S HA -0.075 4.387 4.470 -0.013 0.000 0.235 120 S C 1.223 175.847 174.600 0.040 0.000 0.997 120 S CA 0.836 59.058 58.200 0.037 0.000 0.949 120 S CB -0.523 62.696 63.200 0.032 0.000 0.766 120 S HN 0.412 nan 8.310 nan 0.000 0.517 121 D N 1.460 121.883 120.400 0.039 0.000 2.263 121 D HA 0.028 4.660 4.640 -0.013 0.000 0.208 121 D C 1.227 177.553 176.300 0.044 0.000 0.971 121 D CA 0.519 54.542 54.000 0.038 0.000 0.867 121 D CB -0.308 40.511 40.800 0.032 0.000 0.929 121 D HN 0.327 nan 8.370 nan 0.000 0.492 122 L N -0.041 121.212 121.223 0.051 0.000 2.610 122 L HA 0.045 4.377 4.340 -0.013 0.000 0.232 122 L C 0.815 177.722 176.870 0.062 0.000 1.149 122 L CA 0.399 55.274 54.840 0.058 0.000 0.872 122 L CB -0.098 41.998 42.059 0.062 0.000 0.992 122 L HN -0.227 nan 8.230 nan 0.000 0.447 123 S N 0.414 116.149 115.700 0.058 0.000 2.404 123 S HA 0.494 4.956 4.470 -0.013 0.000 0.309 123 S C 0.071 174.711 174.600 0.067 0.000 1.076 123 S CA -0.586 57.653 58.200 0.065 0.000 1.095 123 S CB 0.112 63.346 63.200 0.057 0.000 0.972 123 S HN -0.005 nan 8.310 nan 0.000 0.484 124 M N 3.261 122.909 119.600 0.080 0.000 2.849 124 M HA 0.726 5.199 4.480 -0.013 0.000 0.299 124 M C 0.548 176.909 176.300 0.101 0.000 1.223 124 M CA -0.604 54.743 55.300 0.079 0.000 0.856 124 M CB 1.476 34.119 32.600 0.073 0.000 1.680 124 M HN 0.756 nan 8.290 nan 0.000 0.506 125 G N -0.163 108.697 108.800 0.101 0.000 2.660 125 G HA2 0.401 4.353 3.960 -0.013 0.000 0.290 125 G HA3 0.401 4.353 3.960 -0.013 0.000 0.290 125 G C -0.558 174.420 174.900 0.129 0.000 1.432 125 G CA -0.469 44.705 45.100 0.124 0.000 0.807 125 G HN 0.559 nan 8.290 nan 0.000 0.485 126 D N -0.000 120.499 120.400 0.166 0.000 2.104 126 D HA -0.086 4.546 4.640 -0.013 0.000 0.194 126 D C 1.742 178.120 176.300 0.131 0.000 0.994 126 D CA 1.371 55.487 54.000 0.194 0.000 0.830 126 D CB 0.213 41.155 40.800 0.236 0.000 0.959 126 D HN 0.378 nan 8.370 nan 0.000 0.452 127 D N -0.175 120.285 120.400 0.100 0.000 2.144 127 D HA -0.120 4.512 4.640 -0.013 0.000 0.200 127 D C 1.944 178.278 176.300 0.057 0.000 0.978 127 D CA 0.804 54.846 54.000 0.071 0.000 0.833 127 D CB -0.044 40.791 40.800 0.059 0.000 0.961 127 D HN 0.068 nan 8.370 nan 0.000 0.470 128 K N 0.744 121.177 120.400 0.056 0.000 2.103 128 K HA -0.066 4.247 4.320 -0.013 0.000 0.204 128 K C 1.896 178.510 176.600 0.024 0.000 1.052 128 K CA 0.643 56.956 56.287 0.043 0.000 0.945 128 K CB -0.404 32.123 32.500 0.045 0.000 0.722 128 K HN -0.018 nan 8.250 nan 0.000 0.443 129 M N 0.267 119.870 119.600 0.004 0.000 2.108 129 M HA -0.036 4.436 4.480 -0.013 0.000 0.261 129 M C 1.837 178.098 176.300 -0.064 0.000 1.066 129 M CA 2.047 57.298 55.300 -0.082 0.000 1.107 129 M CB -0.694 31.808 32.600 -0.164 0.000 1.356 129 M HN 0.150 nan 8.290 nan 0.000 0.406 130 A N -0.516 122.305 122.820 0.002 0.000 1.873 130 A HA -0.143 4.169 4.320 -0.013 0.000 0.215 130 A C 2.098 179.729 177.584 0.079 0.000 1.186 130 A CA 1.473 53.532 52.037 0.036 0.000 0.616 130 A CB -0.722 18.308 19.000 0.049 0.000 0.823 130 A HN 0.608 nan 8.150 nan 0.000 0.442 131 Q N 0.198 120.044 119.800 0.077 0.000 2.061 131 Q HA -0.198 4.135 4.340 -0.013 0.000 0.204 131 Q C 1.603 177.689 176.000 0.144 0.000 0.984 131 Q CA 1.879 57.758 55.803 0.126 0.000 0.846 131 Q CB -0.637 28.156 28.738 0.091 0.000 0.902 131 Q HN 0.618 nan 8.270 nan 0.000 0.421 132 D N -0.370 120.080 120.400 0.083 0.000 2.144 132 D HA -0.091 4.541 4.640 -0.013 0.000 0.199 132 D C 1.688 178.045 176.300 0.096 0.000 0.984 132 D CA 1.447 55.490 54.000 0.072 0.000 0.834 132 D CB -0.090 40.725 40.800 0.025 0.000 0.955 132 D HN 0.254 nan 8.370 nan 0.000 0.465 133 T N -0.587 114.016 114.554 0.082 0.000 3.014 133 T HA -0.106 4.236 4.350 -0.013 0.000 0.263 133 T C 1.656 176.489 174.700 0.223 0.000 1.078 133 T CA 0.270 62.441 62.100 0.119 0.000 1.135 133 T CB -0.251 68.624 68.868 0.012 0.000 0.895 133 T HN 0.172 nan 8.240 nan 0.000 0.480 134 Y N 2.701 123.045 120.300 0.074 0.000 2.145 134 Y HA -0.183 4.360 4.550 -0.012 0.000 0.286 134 Y C 2.439 178.386 175.900 0.080 0.000 1.145 134 Y CA 1.389 59.524 58.100 0.059 0.000 1.148 134 Y CB -0.949 37.522 38.460 0.019 0.000 0.981 134 Y HN 0.104 nan 8.280 nan 0.000 0.507 135 T N 1.050 115.572 114.554 -0.053 0.000 2.788 135 T HA -0.220 4.123 4.350 -0.013 0.000 0.268 135 T C 1.592 176.279 174.700 -0.022 0.000 1.044 135 T CA 1.542 63.577 62.100 -0.109 0.000 1.139 135 T CB -0.834 68.047 68.868 0.023 0.000 0.867 135 T HN 0.505 nan 8.240 nan 0.000 0.454 136 F N 1.610 121.527 119.950 -0.055 0.000 2.134 136 F HA -0.045 4.473 4.527 -0.014 0.000 0.299 136 F C 1.858 177.639 175.800 -0.031 0.000 1.097 136 F CA 0.751 58.739 58.000 -0.020 0.000 1.264 136 F CB -0.509 38.487 39.000 -0.006 0.000 1.001 136 F HN -0.003 nan 8.300 nan 0.000 0.479 137 L N 0.701 121.803 121.223 -0.200 0.000 1.994 137 L HA -0.124 4.208 4.340 -0.013 0.000 0.208 137 L C 2.813 179.622 176.870 -0.102 0.000 1.071 137 L CA 2.058 56.735 54.840 -0.272 0.000 0.745 137 L CB -1.258 40.781 42.059 -0.034 0.000 0.892 137 L HN 0.289 nan 8.230 nan 0.000 0.431 138 V N -2.813 117.007 119.914 -0.158 0.000 2.490 138 V HA -0.200 3.912 4.120 -0.013 0.000 0.250 138 V C 2.416 178.518 176.094 0.014 0.000 1.061 138 V CA 1.457 63.762 62.300 0.009 0.000 1.064 138 V CB -0.828 30.872 31.823 -0.205 0.000 0.670 138 V HN 0.344 nan 8.190 nan 0.000 0.461 139 K N -0.646 119.690 120.400 -0.106 0.000 2.155 139 K HA -0.116 4.197 4.320 -0.013 0.000 0.203 139 K C 1.736 178.229 176.600 -0.177 0.000 1.052 139 K CA 1.691 57.910 56.287 -0.113 0.000 0.948 139 K CB -0.622 31.830 32.500 -0.080 0.000 0.728 139 K HN 0.783 nan 8.250 nan 0.000 0.448 140 W N 0.941 121.920 121.300 -0.534 0.000 2.381 140 W HA -0.138 4.513 4.660 -0.014 0.000 0.301 140 W C 1.674 177.945 176.519 -0.413 0.000 1.205 140 W CA 1.135 58.092 57.345 -0.646 0.000 1.285 140 W CB -0.306 28.418 29.460 -1.228 0.000 1.133 140 W HN -0.096 nan 8.180 nan 0.000 0.521 141 F N 1.379 121.243 119.950 -0.143 0.000 2.126 141 F HA -0.233 4.287 4.527 -0.012 0.000 0.299 141 F C 2.475 178.063 175.800 -0.353 0.000 1.096 141 F CA 1.961 59.845 58.000 -0.192 0.000 1.255 141 F CB -0.888 38.111 39.000 -0.002 0.000 0.997 141 F HN -0.153 nan 8.300 nan 0.000 0.479 142 E N -0.175 119.928 120.200 -0.161 0.000 2.153 142 E HA -0.208 4.134 4.350 -0.013 0.000 0.194 142 E C 2.255 178.680 176.600 -0.292 0.000 0.988 142 E CA 0.832 57.089 56.400 -0.239 0.000 0.811 142 E CB -0.455 29.132 29.700 -0.189 0.000 0.746 142 E HN 0.400 nan 8.360 nan 0.000 0.466 143 R N -0.681 119.589 120.500 -0.384 0.000 2.193 143 R HA 0.004 4.336 4.340 -0.013 0.000 0.213 143 R C 0.172 175.976 176.300 -0.827 0.000 1.055 143 R CA 0.410 56.192 56.100 -0.530 0.000 0.995 143 R CB 0.199 30.189 30.300 -0.517 0.000 0.893 143 R HN -0.027 nan 8.270 nan 0.000 0.459 144 F N 1.071 120.563 119.950 -0.762 0.000 2.471 144 F HA 0.350 4.869 4.527 -0.014 0.000 0.318 144 F C -1.659 173.957 175.800 -0.308 0.000 1.308 144 F CA -2.239 55.330 58.000 -0.718 0.000 1.162 144 F CB 1.888 39.996 39.000 -1.486 0.000 1.383 144 F HN -0.029 nan 8.300 nan 0.000 0.552 145 P HA -0.179 nan 4.420 nan 0.000 0.223 145 P C 0.993 178.432 177.300 0.232 0.000 1.151 145 P CA 1.428 64.552 63.100 0.041 0.000 0.787 145 P CB 0.141 31.823 31.700 -0.030 0.000 0.788 146 H N -1.862 117.234 119.070 0.044 0.000 2.567 146 H HA 0.001 4.549 4.556 -0.012 0.000 0.276 146 H C 0.645 175.892 175.328 -0.135 0.000 1.016 146 H CA 0.592 56.627 56.048 -0.023 0.000 1.186 146 H CB -1.027 28.692 29.762 -0.071 0.000 1.351 146 H HN 0.315 nan 8.280 nan 0.000 0.605 147 Y N -0.686 119.790 120.300 0.293 0.000 2.481 147 Y HA 0.171 4.713 4.550 -0.013 0.000 0.247 147 Y C 0.671 176.828 175.900 0.428 0.000 1.151 147 Y CA -0.586 57.731 58.100 0.361 0.000 1.238 147 Y CB 0.233 38.907 38.460 0.356 0.000 1.179 147 Y HN 0.077 nan 8.280 nan 0.000 0.524 148 N N 0.423 119.348 118.700 0.375 0.000 2.492 148 N HA -0.080 4.653 4.740 -0.013 0.000 0.260 148 N C -0.427 175.170 175.510 0.146 0.000 1.215 148 N CA 0.502 53.629 53.050 0.127 0.000 0.923 148 N CB 0.242 38.718 38.487 -0.018 0.000 1.092 148 N HN 0.268 nan 8.380 nan 0.000 0.448 149 Y N -1.845 118.519 120.300 0.107 0.000 4.899 149 Y HA -0.278 4.265 4.550 -0.013 0.000 0.241 149 Y C 0.757 176.730 175.900 0.122 0.000 0.976 149 Y CA 0.709 58.860 58.100 0.084 0.000 1.952 149 Y CB -1.546 36.950 38.460 0.061 0.000 1.496 149 Y HN 0.583 nan 8.280 nan 0.000 0.545 150 R N 2.530 123.199 120.500 0.282 0.000 2.679 150 R HA 0.169 4.501 4.340 -0.013 0.000 0.268 150 R C 0.179 176.653 176.300 0.289 0.000 1.044 150 R CA 0.031 56.304 56.100 0.289 0.000 1.105 150 R CB 0.340 30.864 30.300 0.373 0.000 0.989 150 R HN 0.263 nan 8.270 nan 0.000 0.447 151 E N 2.687 123.028 120.200 0.236 0.000 2.480 151 E HA -0.058 4.285 4.350 -0.013 0.000 0.258 151 E C -1.171 175.548 176.600 0.198 0.000 0.984 151 E CA 0.539 57.033 56.400 0.158 0.000 0.930 151 E CB 0.298 30.091 29.700 0.155 0.000 0.936 151 E HN 0.310 nan 8.360 nan 0.000 0.466 152 F N 5.046 124.925 119.950 -0.120 0.000 2.540 152 F HA 0.403 4.922 4.527 -0.013 0.000 0.317 152 F C -1.695 173.975 175.800 -0.216 0.000 1.104 152 F CA -0.684 57.313 58.000 -0.005 0.000 0.913 152 F CB 0.904 40.034 39.000 0.216 0.000 1.170 152 F HN 0.304 nan 8.300 nan 0.000 0.450 153 Y N 5.545 125.622 120.300 -0.371 0.000 2.499 153 Y HA 0.658 5.200 4.550 -0.013 0.000 0.347 153 Y C -0.530 175.034 175.900 -0.560 0.000 0.987 153 Y CA -1.105 56.815 58.100 -0.299 0.000 1.044 153 Y CB 1.901 40.303 38.460 -0.097 0.000 1.245 153 Y HN 0.369 nan 8.280 nan 0.000 0.461 154 I N 2.485 123.018 120.570 -0.062 0.000 2.378 154 I HA 0.740 4.903 4.170 -0.013 0.000 0.291 154 I C -0.493 175.657 176.117 0.055 0.000 0.992 154 I CA -0.672 60.584 61.300 -0.075 0.000 1.154 154 I CB 1.415 39.400 38.000 -0.025 0.000 1.315 154 I HN 0.707 nan 8.210 nan 0.000 0.448 155 A N 4.439 127.281 122.820 0.035 0.000 2.435 155 A HA 1.009 5.322 4.320 -0.013 0.000 0.304 155 A C -0.315 177.062 177.584 -0.345 0.000 1.064 155 A CA -0.362 51.706 52.037 0.052 0.000 0.727 155 A CB 1.893 21.126 19.000 0.389 0.000 1.284 155 A HN 0.912 nan 8.150 nan 0.000 0.415 156 G N -0.241 108.249 108.800 -0.518 0.000 2.315 156 G HA2 0.437 4.390 3.960 -0.013 0.000 0.294 156 G HA3 0.437 4.390 3.960 -0.013 0.000 0.294 156 G C -1.262 173.302 174.900 -0.560 0.000 1.300 156 G CA -0.718 43.647 45.100 -1.225 0.000 0.843 156 G HN 0.609 nan 8.290 nan 0.000 0.527 157 E N 0.437 120.355 120.200 -0.469 0.000 2.280 157 E HA 0.455 4.797 4.350 -0.013 0.000 0.279 157 E C -0.362 176.163 176.600 -0.125 0.000 1.325 157 E CA 0.001 56.326 56.400 -0.125 0.000 1.486 157 E CB 0.750 30.473 29.700 0.038 0.000 1.466 157 E HN 0.451 nan 8.360 nan 0.000 0.473 158 S N -0.835 114.776 115.700 -0.148 0.000 2.626 158 S HA 0.338 4.800 4.470 -0.013 0.000 0.275 158 S C 0.692 175.230 174.600 -0.104 0.000 1.175 158 S CA -0.532 57.542 58.200 -0.210 0.000 0.982 158 S CB 1.195 64.116 63.200 -0.465 0.000 1.093 158 S HN 0.337 nan 8.310 nan 0.000 0.472 159 G N 2.357 111.132 108.800 -0.041 0.000 2.598 159 G HA2 0.011 3.963 3.960 -0.013 0.000 0.215 159 G HA3 0.011 3.963 3.960 -0.013 0.000 0.215 159 G C 0.990 175.911 174.900 0.035 0.000 1.131 159 G CA 0.434 45.540 45.100 0.009 0.000 0.785 159 G HN 0.857 nan 8.290 nan 0.000 0.539 160 H N -1.106 117.891 119.070 -0.123 0.000 2.379 160 H HA 0.116 4.665 4.556 -0.013 0.000 0.308 160 H C 2.122 177.516 175.328 0.110 0.000 1.047 160 H CA 0.313 56.349 56.048 -0.020 0.000 1.371 160 H CB 0.140 29.892 29.762 -0.016 0.000 1.449 160 H HN 0.231 nan 8.280 nan 0.000 0.564 161 F N 1.096 121.119 119.950 0.121 0.000 2.171 161 F HA -0.159 4.360 4.527 -0.013 0.000 0.300 161 F C 2.388 178.199 175.800 0.019 0.000 1.090 161 F CA 0.466 58.500 58.000 0.057 0.000 1.293 161 F CB -0.555 38.457 39.000 0.021 0.000 1.013 161 F HN 0.132 nan 8.300 nan 0.000 0.486 162 I N 0.355 121.020 120.570 0.159 0.000 2.235 162 I HA -0.088 4.075 4.170 -0.013 0.000 0.241 162 I C -0.290 175.879 176.117 0.087 0.000 1.085 162 I CA 0.955 62.307 61.300 0.085 0.000 1.378 162 I CB -2.715 35.297 38.000 0.020 0.000 1.076 162 I HN 0.007 nan 8.210 nan 0.000 0.415 163 P HA -0.133 nan 4.420 nan 0.000 0.218 163 P C 1.722 179.061 177.300 0.064 0.000 1.149 163 P CA 1.399 64.534 63.100 0.058 0.000 0.817 163 P CB -0.001 31.709 31.700 0.015 0.000 0.785 164 Q N -1.253 118.593 119.800 0.077 0.000 2.096 164 Q HA -0.068 4.265 4.340 -0.013 0.000 0.197 164 Q C 2.020 178.058 176.000 0.062 0.000 0.964 164 Q CA 0.717 56.564 55.803 0.074 0.000 0.838 164 Q CB -0.730 28.073 28.738 0.108 0.000 0.906 164 Q HN 0.139 nan 8.270 nan 0.000 0.444 165 L N 0.458 121.725 121.223 0.073 0.000 2.046 165 L HA -0.150 4.182 4.340 -0.013 0.000 0.208 165 L C 2.051 178.913 176.870 -0.014 0.000 1.077 165 L CA 1.763 56.627 54.840 0.041 0.000 0.747 165 L CB -0.571 41.524 42.059 0.061 0.000 0.896 165 L HN 0.020 nan 8.230 nan 0.000 0.432 166 S N -0.765 114.943 115.700 0.014 0.000 2.370 166 S HA -0.296 4.166 4.470 -0.013 0.000 0.226 166 S C 1.864 176.537 174.600 0.121 0.000 1.033 166 S CA 1.578 59.801 58.200 0.040 0.000 1.011 166 S CB -0.405 62.962 63.200 0.279 0.000 0.852 166 S HN 0.633 nan 8.310 nan 0.000 0.457 167 Q N 0.683 120.545 119.800 0.104 0.000 2.084 167 Q HA -0.123 4.209 4.340 -0.013 0.000 0.202 167 Q C 2.058 178.090 176.000 0.053 0.000 0.978 167 Q CA 1.470 57.341 55.803 0.114 0.000 0.844 167 Q CB -0.137 28.644 28.738 0.070 0.000 0.898 167 Q HN 0.393 nan 8.270 nan 0.000 0.426 168 V N -0.083 119.800 119.914 -0.052 0.000 2.358 168 V HA -0.218 3.894 4.120 -0.013 0.000 0.246 168 V C 2.326 178.195 176.094 -0.375 0.000 1.047 168 V CA 1.345 63.516 62.300 -0.216 0.000 1.035 168 V CB -0.303 31.386 31.823 -0.222 0.000 0.658 168 V HN 0.251 nan 8.190 nan 0.000 0.452 169 V N -0.717 119.031 119.914 -0.276 0.000 2.287 169 V HA -0.319 3.794 4.120 -0.013 0.000 0.248 169 V C 2.215 178.249 176.094 -0.100 0.000 1.053 169 V CA 2.659 64.817 62.300 -0.237 0.000 1.027 169 V CB -0.777 30.871 31.823 -0.291 0.000 0.646 169 V HN 0.664 nan 8.190 nan 0.000 0.447 170 Y N 1.295 121.566 120.300 -0.049 0.000 2.114 170 Y HA -0.224 4.318 4.550 -0.013 0.000 0.284 170 Y C 2.725 178.609 175.900 -0.026 0.000 1.143 170 Y CA 1.812 59.949 58.100 0.062 0.000 1.135 170 Y CB -0.376 38.172 38.460 0.147 0.000 0.980 170 Y HN 0.077 nan 8.280 nan 0.000 0.499 171 R N -0.008 120.386 120.500 -0.176 0.000 2.127 171 R HA -0.162 4.171 4.340 -0.013 0.000 0.238 171 R C 1.223 177.357 176.300 -0.276 0.000 1.134 171 R CA 1.351 57.297 56.100 -0.258 0.000 0.975 171 R CB -0.304 29.923 30.300 -0.122 0.000 0.865 171 R HN 0.390 nan 8.270 nan 0.000 0.447 172 N N 0.918 119.445 118.700 -0.288 0.000 2.314 172 N HA -0.030 4.702 4.740 -0.013 0.000 0.200 172 N C 1.157 176.554 175.510 -0.188 0.000 1.135 172 N CA 0.134 53.040 53.050 -0.239 0.000 0.835 172 N CB 0.276 38.561 38.487 -0.336 0.000 0.989 172 N HN 0.369 nan 8.380 nan 0.000 0.478 173 R N 0.411 120.778 120.500 -0.223 0.000 2.139 173 R HA -0.039 4.293 4.340 -0.013 0.000 0.243 173 R C 0.778 176.983 176.300 -0.158 0.000 1.145 173 R CA 1.211 57.200 56.100 -0.185 0.000 0.976 173 R CB -0.330 29.860 30.300 -0.185 0.000 0.866 173 R HN 0.010 nan 8.270 nan 0.000 0.449 174 N N 0.624 119.243 118.700 -0.136 0.000 2.459 174 N HA -0.061 4.672 4.740 -0.013 0.000 0.181 174 N C 0.593 176.061 175.510 -0.070 0.000 1.046 174 N CA 0.848 53.845 53.050 -0.088 0.000 0.904 174 N CB -0.140 38.303 38.487 -0.072 0.000 0.964 174 N HN 0.398 nan 8.380 nan 0.000 0.444 175 N N -0.124 118.530 118.700 -0.077 0.000 2.409 175 N HA 0.002 4.735 4.740 -0.013 0.000 0.174 175 N C -0.148 175.313 175.510 -0.081 0.000 1.037 175 N CA 0.408 53.437 53.050 -0.036 0.000 0.898 175 N CB 0.214 38.706 38.487 0.008 0.000 1.010 175 N HN 0.092 nan 8.380 nan 0.000 0.445 176 S N -0.213 115.352 115.700 -0.225 0.000 2.216 176 S HA 0.417 4.879 4.470 -0.013 0.000 0.156 176 S C -2.455 171.678 174.600 -0.777 0.000 1.665 176 S CA -1.128 56.685 58.200 -0.644 0.000 1.262 176 S CB 2.062 64.849 63.200 -0.689 0.000 1.207 176 S HN -0.121 nan 8.310 nan 0.000 0.427 177 P HA -0.046 nan 4.420 nan 0.000 0.220 177 P C 1.151 178.193 177.300 -0.430 0.000 1.148 177 P CA 0.534 63.476 63.100 -0.263 0.000 0.803 177 P CB -0.293 31.401 31.700 -0.011 0.000 0.782 178 F N -1.803 117.801 119.950 -0.576 0.000 2.771 178 F HA 0.156 4.676 4.527 -0.013 0.000 0.299 178 F C 0.687 175.906 175.800 -0.968 0.000 1.177 178 F CA -0.272 56.993 58.000 -1.224 0.000 1.450 178 F CB -1.373 37.029 39.000 -0.997 0.000 1.114 178 F HN -0.217 nan 8.300 nan 0.000 0.587 179 I N 2.447 122.428 120.570 -0.981 0.000 2.287 179 I HA 0.085 4.248 4.170 -0.013 0.000 0.290 179 I C 0.116 176.088 176.117 -0.242 0.000 1.069 179 I CA -0.410 60.441 61.300 -0.749 0.000 1.237 179 I CB 0.139 37.717 38.000 -0.703 0.000 1.418 179 I HN 0.016 nan 8.210 nan 0.000 0.481 180 N N 7.067 125.730 118.700 -0.061 0.000 2.968 180 N HA 0.042 4.774 4.740 -0.013 0.000 0.271 180 N C -0.743 174.906 175.510 0.231 0.000 1.174 180 N CA -0.317 52.797 53.050 0.106 0.000 1.096 180 N CB 0.004 38.573 38.487 0.137 0.000 1.403 180 N HN 0.256 nan 8.380 nan 0.000 0.522 181 F N 1.798 121.801 119.950 0.089 0.000 2.472 181 F HA 0.219 4.738 4.527 -0.012 0.000 0.364 181 F C 1.134 176.922 175.800 -0.020 0.000 1.090 181 F CA -0.236 57.839 58.000 0.123 0.000 1.188 181 F CB 1.358 40.470 39.000 0.188 0.000 1.105 181 F HN 0.370 nan 8.300 nan 0.000 0.536 182 Q N 3.443 122.929 119.800 -0.524 0.000 2.423 182 Q HA 0.419 4.752 4.340 -0.013 0.000 0.231 182 Q C 0.436 176.088 176.000 -0.580 0.000 0.894 182 Q CA 0.769 56.227 55.803 -0.574 0.000 0.938 182 Q CB 0.827 29.122 28.738 -0.737 0.000 1.079 182 Q HN 0.905 nan 8.270 nan 0.000 0.552 183 G N -0.659 107.750 108.800 -0.652 0.000 2.320 183 G HA2 0.444 4.397 3.960 -0.013 0.000 0.296 183 G HA3 0.444 4.397 3.960 -0.013 0.000 0.296 183 G C -2.007 172.924 174.900 0.051 0.000 1.306 183 G CA -0.429 44.499 45.100 -0.288 0.000 0.836 183 G HN 0.191 nan 8.290 nan 0.000 0.517 184 L N -2.088 119.193 121.223 0.097 0.000 2.422 184 L HA 0.962 5.294 4.340 -0.013 0.000 0.264 184 L C -1.262 175.666 176.870 0.096 0.000 0.984 184 L CA -1.284 53.651 54.840 0.157 0.000 0.819 184 L CB 2.295 44.465 42.059 0.183 0.000 1.330 184 L HN 0.637 nan 8.230 nan 0.000 0.410 185 L N 3.528 124.811 121.223 0.099 0.000 2.345 185 L HA 0.633 4.965 4.340 -0.013 0.000 0.274 185 L C -0.969 175.951 176.870 0.083 0.000 0.999 185 L CA -0.273 54.621 54.840 0.091 0.000 0.849 185 L CB 1.666 43.800 42.059 0.125 0.000 1.220 185 L HN 0.510 nan 8.230 nan 0.000 0.422 186 V N 3.655 123.604 119.914 0.060 0.000 2.370 186 V HA 0.558 4.671 4.120 -0.013 0.000 0.279 186 V C 0.330 176.459 176.094 0.059 0.000 1.029 186 V CA -0.360 61.961 62.300 0.035 0.000 0.870 186 V CB 1.182 33.018 31.823 0.021 0.000 0.984 186 V HN 0.813 nan 8.190 nan 0.000 0.451 187 S N 3.237 118.976 115.700 0.064 0.000 2.472 187 S HA 0.485 4.948 4.470 -0.013 0.000 0.303 187 S C 0.485 175.127 174.600 0.069 0.000 1.099 187 S CA -0.107 58.155 58.200 0.103 0.000 1.077 187 S CB 1.100 64.416 63.200 0.194 0.000 1.031 187 S HN 1.067 nan 8.310 nan 0.000 0.487 188 S N 1.935 117.678 115.700 0.071 0.000 3.631 188 S HA -0.112 4.350 4.470 -0.013 0.000 0.366 188 S C 0.222 174.845 174.600 0.040 0.000 0.993 188 S CA 0.715 58.953 58.200 0.065 0.000 1.167 188 S CB -1.769 61.488 63.200 0.095 0.000 0.909 188 S HN 1.186 nan 8.310 nan 0.000 0.478 189 G N -0.219 108.588 108.800 0.012 0.000 2.498 189 G HA2 0.663 4.616 3.960 -0.013 0.000 0.312 189 G HA3 0.663 4.616 3.960 -0.013 0.000 0.312 189 G C -0.439 174.437 174.900 -0.041 0.000 1.230 189 G CA -1.080 44.014 45.100 -0.010 0.000 0.968 189 G HN 0.328 nan 8.290 nan 0.000 0.481 190 L N 0.720 121.902 121.223 -0.068 0.000 2.380 190 L HA 0.299 4.631 4.340 -0.013 0.000 0.273 190 L C 1.156 177.999 176.870 -0.044 0.000 1.138 190 L CA -0.144 54.617 54.840 -0.132 0.000 0.832 190 L CB 1.332 43.227 42.059 -0.274 0.000 1.124 190 L HN 0.642 nan 8.230 nan 0.000 0.454 191 T N 0.179 114.698 114.554 -0.057 0.000 3.057 191 T HA 0.083 4.426 4.350 -0.013 0.000 0.254 191 T C 0.213 174.892 174.700 -0.035 0.000 0.965 191 T CA -0.047 62.020 62.100 -0.055 0.000 0.978 191 T CB 0.281 69.126 68.868 -0.037 0.000 1.169 191 T HN 0.581 nan 8.240 nan 0.000 0.489 192 N N 0.930 119.637 118.700 0.011 0.000 2.537 192 N HA 0.109 4.841 4.740 -0.013 0.000 0.281 192 N C -1.101 174.485 175.510 0.125 0.000 1.097 192 N CA -0.108 52.974 53.050 0.052 0.000 0.964 192 N CB 2.062 40.575 38.487 0.043 0.000 1.588 192 N HN -0.242 nan 8.380 nan 0.000 0.511 193 D N 1.086 121.591 120.400 0.175 0.000 2.123 193 D HA -0.175 4.457 4.640 -0.013 0.000 0.196 193 D C 1.375 177.791 176.300 0.192 0.000 0.992 193 D CA 1.192 55.354 54.000 0.271 0.000 0.833 193 D CB -0.102 40.780 40.800 0.138 0.000 0.954 193 D HN 0.646 nan 8.370 nan 0.000 0.455 194 H N 1.030 120.132 119.070 0.052 0.000 2.293 194 H HA -0.086 4.462 4.556 -0.013 0.000 0.300 194 H C 1.626 176.984 175.328 0.050 0.000 1.082 194 H CA 1.351 57.417 56.048 0.029 0.000 1.308 194 H CB 0.491 30.259 29.762 0.010 0.000 1.375 194 H HN 0.027 nan 8.280 nan 0.000 0.495 195 E N 0.655 120.947 120.200 0.152 0.000 2.072 195 E HA -0.116 4.227 4.350 -0.013 0.000 0.191 195 E C 1.964 178.589 176.600 0.042 0.000 0.985 195 E CA 0.771 57.220 56.400 0.081 0.000 0.801 195 E CB -0.278 29.475 29.700 0.088 0.000 0.750 195 E HN 0.587 nan 8.360 nan 0.000 0.452 196 D N 0.214 120.659 120.400 0.074 0.000 2.178 196 D HA -0.118 4.514 4.640 -0.013 0.000 0.202 196 D C 1.911 178.277 176.300 0.111 0.000 0.974 196 D CA 0.682 54.714 54.000 0.053 0.000 0.841 196 D CB -0.127 40.670 40.800 -0.004 0.000 0.953 196 D HN 0.092 nan 8.370 nan 0.000 0.478 197 M N 0.434 120.158 119.600 0.206 0.000 2.099 197 M HA -0.031 4.441 4.480 -0.013 0.000 0.262 197 M C 1.930 178.295 176.300 0.108 0.000 1.067 197 M CA 1.109 56.535 55.300 0.209 0.000 1.124 197 M CB -0.298 32.351 32.600 0.082 0.000 1.353 197 M HN -0.095 nan 8.290 nan 0.000 0.410 198 I N -0.542 120.027 120.570 -0.002 0.000 2.163 198 I HA -0.253 3.910 4.170 -0.013 0.000 0.243 198 I C 2.328 178.441 176.117 -0.007 0.000 1.085 198 I CA 1.550 62.844 61.300 -0.010 0.000 1.347 198 I CB -1.251 36.702 38.000 -0.079 0.000 1.044 198 I HN 0.489 nan 8.210 nan 0.000 0.408 199 G N 0.215 108.993 108.800 -0.036 0.000 2.432 199 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.219 199 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.219 199 G C 1.707 176.490 174.900 -0.195 0.000 1.135 199 G CA 0.570 45.632 45.100 -0.063 0.000 0.767 199 G HN 0.230 nan 8.290 nan 0.000 0.550 200 M N -0.673 118.718 119.600 -0.347 0.000 2.099 200 M HA 0.146 4.618 4.480 -0.013 0.000 0.262 200 M C 2.207 177.740 176.300 -1.278 0.000 1.067 200 M CA 1.131 55.870 55.300 -0.935 0.000 1.124 200 M CB -0.233 31.689 32.600 -1.129 0.000 1.353 200 M HN 0.210 nan 8.290 nan 0.000 0.410 201 F N 0.572 120.130 119.950 -0.654 0.000 2.171 201 F HA -0.186 4.334 4.527 -0.013 0.000 0.300 201 F C 2.331 178.080 175.800 -0.084 0.000 1.090 201 F CA 1.460 59.257 58.000 -0.338 0.000 1.293 201 F CB -0.427 38.492 39.000 -0.135 0.000 1.013 201 F HN 0.195 nan 8.300 nan 0.000 0.486 202 E N -0.799 119.454 120.200 0.089 0.000 2.028 202 E HA -0.213 4.130 4.350 -0.013 0.000 0.191 202 E C 2.399 179.194 176.600 0.326 0.000 0.988 202 E CA 1.442 57.969 56.400 0.213 0.000 0.799 202 E CB -0.438 29.360 29.700 0.164 0.000 0.755 202 E HN 0.204 nan 8.360 nan 0.000 0.447 203 S N -0.088 115.706 115.700 0.156 0.000 2.383 203 S HA -0.156 4.306 4.470 -0.013 0.000 0.229 203 S C 1.587 176.416 174.600 0.382 0.000 1.030 203 S CA 1.013 59.374 58.200 0.269 0.000 1.002 203 S CB -0.223 63.016 63.200 0.064 0.000 0.829 203 S HN 0.357 nan 8.310 nan 0.000 0.467 204 W N 0.327 121.701 121.300 0.124 0.000 2.388 204 W HA 0.058 4.710 4.660 -0.013 0.000 0.294 204 W C 2.109 178.702 176.519 0.123 0.000 1.212 204 W CA -0.303 57.064 57.345 0.036 0.000 1.271 204 W CB -1.641 27.761 29.460 -0.097 0.000 1.126 204 W HN 0.529 nan 8.180 nan 0.000 0.535 205 W N 0.440 121.879 121.300 0.231 0.000 2.381 205 W HA -0.203 4.449 4.660 -0.013 0.000 0.301 205 W C 2.233 178.752 176.519 0.000 0.000 1.205 205 W CA 2.330 59.721 57.345 0.077 0.000 1.285 205 W CB -0.743 28.710 29.460 -0.012 0.000 1.133 205 W HN -0.078 nan 8.180 nan 0.000 0.521 206 H N -2.460 116.831 119.070 0.369 0.000 2.559 206 H HA -0.022 4.526 4.556 -0.013 0.000 0.273 206 H C 0.841 176.156 175.328 -0.022 0.000 1.000 206 H CA 1.486 57.633 56.048 0.164 0.000 1.195 206 H CB -0.094 29.799 29.762 0.218 0.000 1.368 206 H HN 0.218 nan 8.280 nan 0.000 0.592 207 H N -1.394 117.736 119.070 0.101 0.000 2.549 207 H HA 0.241 4.789 4.556 -0.013 0.000 0.279 207 H C 1.428 176.728 175.328 -0.047 0.000 1.018 207 H CA 0.443 56.526 56.048 0.057 0.000 1.175 207 H CB 0.696 30.515 29.762 0.094 0.000 1.485 207 H HN 0.421 nan 8.280 nan 0.000 0.543 208 G N 0.817 109.555 108.800 -0.104 0.000 2.160 208 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.244 208 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.244 208 G C 0.807 175.637 174.900 -0.117 0.000 1.022 208 G CA 0.620 45.603 45.100 -0.195 0.000 0.741 208 G HN 0.440 nan 8.290 nan 0.000 0.508 209 L N -0.748 120.438 121.223 -0.062 0.000 2.408 209 L HA 0.416 4.748 4.340 -0.013 0.000 0.215 209 L C 1.678 178.499 176.870 -0.081 0.000 1.081 209 L CA 0.853 55.640 54.840 -0.089 0.000 0.840 209 L CB -0.170 41.812 42.059 -0.129 0.000 1.002 209 L HN 0.588 nan 8.230 nan 0.000 0.468 210 I N -4.223 116.351 120.570 0.005 0.000 3.206 210 I HA 0.551 4.713 4.170 -0.013 0.000 0.313 210 I C 0.237 176.420 176.117 0.109 0.000 1.103 210 I CA -0.816 60.532 61.300 0.080 0.000 0.985 210 I CB 1.919 40.063 38.000 0.239 0.000 1.240 210 I HN -0.133 nan 8.210 nan 0.000 0.464 211 S N 0.442 116.241 115.700 0.166 0.000 2.669 211 S HA 0.261 4.724 4.470 -0.013 0.000 0.270 211 S C 0.306 175.125 174.600 0.366 0.000 1.225 211 S CA -0.284 58.032 58.200 0.192 0.000 0.991 211 S CB 1.263 64.537 63.200 0.123 0.000 0.987 211 S HN 0.705 nan 8.310 nan 0.000 0.552 212 D N 1.069 121.693 120.400 0.373 0.000 2.144 212 D HA -0.111 4.522 4.640 -0.013 0.000 0.199 212 D C 2.060 178.431 176.300 0.119 0.000 0.984 212 D CA 1.626 55.807 54.000 0.302 0.000 0.834 212 D CB -0.164 40.761 40.800 0.208 0.000 0.955 212 D HN 0.834 nan 8.370 nan 0.000 0.465 213 E N 0.327 120.591 120.200 0.107 0.000 2.170 213 E HA -0.063 4.280 4.350 -0.013 0.000 0.191 213 E C 1.802 178.440 176.600 0.062 0.000 0.981 213 E CA 0.789 57.221 56.400 0.055 0.000 0.830 213 E CB -0.926 28.801 29.700 0.044 0.000 0.775 213 E HN 0.121 nan 8.360 nan 0.000 0.470 214 T N 1.932 116.557 114.554 0.118 0.000 2.684 214 T HA -0.171 4.172 4.350 -0.013 0.000 0.267 214 T C 1.826 176.615 174.700 0.148 0.000 1.036 214 T CA 1.611 63.805 62.100 0.155 0.000 1.148 214 T CB -0.219 68.782 68.868 0.221 0.000 0.863 214 T HN 0.135 nan 8.240 nan 0.000 0.436 215 R N 1.260 121.890 120.500 0.218 0.000 2.096 215 R HA -0.174 4.158 4.340 -0.013 0.000 0.240 215 R C 1.738 177.978 176.300 -0.100 0.000 1.139 215 R CA 2.084 58.276 56.100 0.152 0.000 0.952 215 R CB -0.703 29.670 30.300 0.121 0.000 0.854 215 R HN 0.346 nan 8.270 nan 0.000 0.436 216 D N -0.133 120.209 120.400 -0.098 0.000 2.117 216 D HA -0.075 4.558 4.640 -0.013 0.000 0.197 216 D C 1.975 178.182 176.300 -0.155 0.000 0.987 216 D CA 1.416 55.338 54.000 -0.131 0.000 0.829 216 D CB -0.149 40.594 40.800 -0.093 0.000 0.961 216 D HN 0.206 nan 8.370 nan 0.000 0.460 217 S N 0.053 115.670 115.700 -0.139 0.000 2.371 217 S HA -0.042 4.420 4.470 -0.013 0.000 0.224 217 S C 2.125 176.563 174.600 -0.270 0.000 1.029 217 S CA 1.050 59.163 58.200 -0.145 0.000 0.978 217 S CB -0.506 62.650 63.200 -0.073 0.000 0.833 217 S HN 0.382 nan 8.310 nan 0.000 0.466 218 G N 1.937 110.432 108.800 -0.507 0.000 2.446 218 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.217 218 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.217 218 G C 1.276 175.643 174.900 -0.889 0.000 1.168 218 G CA 0.683 45.091 45.100 -1.153 0.000 0.771 218 G HN 0.448 nan 8.290 nan 0.000 0.551 219 L N -0.064 120.792 121.223 -0.612 0.000 2.291 219 L HA 0.075 4.407 4.340 -0.013 0.000 0.214 219 L C 2.694 179.438 176.870 -0.209 0.000 1.120 219 L CA 1.107 55.754 54.840 -0.321 0.000 0.799 219 L CB -0.154 41.784 42.059 -0.202 0.000 0.925 219 L HN 0.256 nan 8.230 nan 0.000 0.446 220 K N 0.244 120.527 120.400 -0.194 0.000 2.098 220 K HA -0.085 4.228 4.320 -0.013 0.000 0.203 220 K C 1.888 178.428 176.600 -0.100 0.000 1.051 220 K CA 1.363 57.578 56.287 -0.120 0.000 0.957 220 K CB 0.313 32.752 32.500 -0.101 0.000 0.738 220 K HN 0.239 nan 8.250 nan 0.000 0.447 221 V N -2.065 117.781 119.914 -0.115 0.000 2.949 221 V HA -0.011 4.101 4.120 -0.013 0.000 0.245 221 V C 2.018 178.073 176.094 -0.064 0.000 1.086 221 V CA 0.374 62.632 62.300 -0.071 0.000 1.097 221 V CB -0.265 31.531 31.823 -0.045 0.000 0.762 221 V HN 0.300 nan 8.190 nan 0.000 0.470 222 c N -0.025 118.525 118.600 -0.084 0.000 2.467 222 c HA 0.223 4.786 4.570 -0.013 0.000 0.279 222 c C -1.211 172.839 174.090 -0.067 0.000 1.347 222 c CA 0.097 56.409 56.329 -0.029 0.000 1.748 222 c CB -1.458 41.120 42.510 0.114 0.000 1.977 222 c HN 0.439 nan 8.230 nan 0.000 0.501 223 P HA 0.270 nan 4.420 nan 0.000 0.264 223 P C 0.705 177.981 177.300 -0.039 0.000 1.193 223 P CA 2.218 65.223 63.100 -0.159 0.000 0.763 223 P CB 0.057 31.571 31.700 -0.309 0.000 0.810 224 G N 1.757 110.563 108.800 0.011 0.000 2.313 224 G HA2 -0.202 3.751 3.960 -0.013 0.000 0.215 224 G HA3 -0.202 3.751 3.960 -0.013 0.000 0.215 224 G C 0.491 175.360 174.900 -0.051 0.000 1.023 224 G CA -0.113 45.019 45.100 0.053 0.000 0.626 224 G HN 0.576 nan 8.290 nan 0.000 0.503 225 T N 1.572 116.048 114.554 -0.131 0.000 2.855 225 T HA 0.464 4.807 4.350 -0.013 0.000 0.314 225 T C 0.713 175.225 174.700 -0.313 0.000 1.077 225 T CA 1.007 62.990 62.100 -0.196 0.000 1.095 225 T CB 1.376 70.112 68.868 -0.221 0.000 0.987 225 T HN 0.772 nan 8.240 nan 0.000 0.546 226 S N 0.240 115.793 115.700 -0.245 0.000 2.586 226 S HA 0.323 4.785 4.470 -0.013 0.000 0.274 226 S C 0.758 175.105 174.600 -0.422 0.000 1.281 226 S CA -0.734 57.330 58.200 -0.227 0.000 1.035 226 S CB 0.081 63.261 63.200 -0.034 0.000 0.962 226 S HN 0.520 nan 8.310 nan 0.000 0.512 227 F N 2.105 121.893 119.950 -0.269 0.000 2.335 227 F HA 0.119 4.638 4.527 -0.013 0.000 0.296 227 F C 2.117 177.803 175.800 -0.190 0.000 1.091 227 F CA 0.433 58.213 58.000 -0.367 0.000 1.399 227 F CB -0.061 38.462 39.000 -0.796 0.000 1.067 227 F HN 0.446 nan 8.300 nan 0.000 0.520 228 M N -1.219 118.324 119.600 -0.095 0.000 2.514 228 M HA 0.063 4.535 4.480 -0.013 0.000 0.258 228 M C -0.257 175.709 176.300 -0.557 0.000 1.119 228 M CA 1.085 56.219 55.300 -0.277 0.000 1.111 228 M CB -1.177 31.155 32.600 -0.447 0.000 1.390 228 M HN 0.111 nan 8.290 nan 0.000 0.475 229 H N -0.064 119.002 119.070 -0.006 0.000 2.514 229 H HA 0.267 4.815 4.556 -0.013 0.000 0.226 229 H C -2.247 173.044 175.328 -0.063 0.000 1.421 229 H CA -1.459 54.577 56.048 -0.021 0.000 1.394 229 H CB 0.494 30.252 29.762 -0.007 0.000 1.701 229 H HN 0.068 nan 8.280 nan 0.000 0.515 230 P HA 0.055 nan 4.420 nan 0.000 0.278 230 P C 0.458 177.734 177.300 -0.041 0.000 1.238 230 P CA -0.361 62.681 63.100 -0.096 0.000 0.794 230 P CB 1.423 33.017 31.700 -0.178 0.000 0.955 231 T N -1.008 113.519 114.554 -0.045 0.000 2.868 231 T HA 0.221 4.563 4.350 -0.013 0.000 0.292 231 T C -1.406 173.292 174.700 -0.003 0.000 1.028 231 T CA -1.403 60.687 62.100 -0.017 0.000 1.059 231 T CB 0.105 68.963 68.868 -0.018 0.000 0.991 231 T HN 0.296 nan 8.240 nan 0.000 0.531 232 P HA -0.006 nan 4.420 nan 0.000 0.221 232 P C 0.862 178.182 177.300 0.032 0.000 1.150 232 P CA 0.842 63.956 63.100 0.023 0.000 0.800 232 P CB 0.213 31.925 31.700 0.020 0.000 0.787 233 E N -0.014 120.200 120.200 0.023 0.000 2.017 233 E HA -0.149 4.193 4.350 -0.013 0.000 0.193 233 E C 2.361 178.990 176.600 0.048 0.000 0.997 233 E CA 1.313 57.729 56.400 0.027 0.000 0.804 233 E CB -1.583 28.123 29.700 0.010 0.000 0.757 233 E HN 0.228 nan 8.360 nan 0.000 0.448 234 c N 0.654 119.281 118.600 0.046 0.000 2.446 234 c HA -0.126 4.436 4.570 -0.013 0.000 0.277 234 c C 2.603 176.797 174.090 0.173 0.000 1.275 234 c CA 1.546 57.933 56.329 0.097 0.000 1.727 234 c CB -1.205 41.333 42.510 0.048 0.000 2.010 234 c HN 0.435 nan 8.230 nan 0.000 0.486 235 T N 0.200 114.823 114.554 0.116 0.000 2.822 235 T HA -0.210 4.133 4.350 -0.013 0.000 0.270 235 T C 1.721 176.548 174.700 0.213 0.000 1.064 235 T CA 1.901 64.099 62.100 0.163 0.000 1.131 235 T CB -0.435 68.481 68.868 0.080 0.000 0.858 235 T HN 0.731 nan 8.240 nan 0.000 0.483 236 E N 0.265 120.558 120.200 0.154 0.000 2.047 236 E HA -0.100 4.242 4.350 -0.013 0.000 0.191 236 E C 2.239 178.938 176.600 0.164 0.000 0.987 236 E CA 0.915 57.394 56.400 0.132 0.000 0.799 236 E CB 0.043 29.794 29.700 0.085 0.000 0.752 236 E HN 0.312 nan 8.360 nan 0.000 0.449 237 V N 1.085 121.115 119.914 0.194 0.000 2.270 237 V HA -0.236 3.876 4.120 -0.013 0.000 0.245 237 V C 2.141 178.447 176.094 0.354 0.000 1.043 237 V CA 1.701 64.136 62.300 0.225 0.000 1.014 237 V CB -0.880 31.048 31.823 0.175 0.000 0.645 237 V HN 0.549 nan 8.190 nan 0.000 0.447 238 W N 1.435 122.905 121.300 0.283 0.000 2.305 238 W HA -0.263 4.389 4.660 -0.013 0.000 0.308 238 W C 2.249 178.865 176.519 0.163 0.000 1.226 238 W CA 2.313 59.843 57.345 0.308 0.000 1.253 238 W CB -0.393 29.222 29.460 0.260 0.000 1.146 238 W HN 0.355 nan 8.180 nan 0.000 0.507 239 N N 0.339 119.218 118.700 0.299 0.000 2.270 239 N HA -0.110 4.622 4.740 -0.013 0.000 0.181 239 N C 1.626 177.166 175.510 0.050 0.000 1.016 239 N CA 1.423 54.565 53.050 0.153 0.000 0.870 239 N CB -0.480 38.100 38.487 0.154 0.000 0.979 239 N HN 0.222 nan 8.380 nan 0.000 0.431 240 K N 0.835 121.279 120.400 0.074 0.000 2.057 240 K HA 0.037 4.350 4.320 -0.013 0.000 0.206 240 K C 2.066 178.659 176.600 -0.011 0.000 1.050 240 K CA 1.183 57.493 56.287 0.040 0.000 0.935 240 K CB -0.140 32.404 32.500 0.073 0.000 0.715 240 K HN 0.087 nan 8.250 nan 0.000 0.439 241 A N 1.495 124.307 122.820 -0.013 0.000 1.892 241 A HA -0.179 4.133 4.320 -0.013 0.000 0.218 241 A C 2.083 179.453 177.584 -0.356 0.000 1.188 241 A CA 1.499 53.456 52.037 -0.134 0.000 0.631 241 A CB -0.768 18.143 19.000 -0.148 0.000 0.822 241 A HN 0.179 nan 8.150 nan 0.000 0.447 242 L N -1.288 119.698 121.223 -0.394 0.000 2.217 242 L HA -0.086 4.246 4.340 -0.013 0.000 0.211 242 L C 2.971 179.694 176.870 -0.246 0.000 1.107 242 L CA 0.918 55.514 54.840 -0.408 0.000 0.783 242 L CB -0.756 41.096 42.059 -0.345 0.000 0.919 242 L HN 0.462 nan 8.230 nan 0.000 0.442 243 A N 0.328 123.056 122.820 -0.153 0.000 1.929 243 A HA -0.164 4.148 4.320 -0.013 0.000 0.216 243 A C 2.139 179.657 177.584 -0.109 0.000 1.176 243 A CA 1.114 53.089 52.037 -0.103 0.000 0.628 243 A CB -0.302 18.665 19.000 -0.054 0.000 0.816 243 A HN 0.391 nan 8.150 nan 0.000 0.444 244 E N -0.070 120.062 120.200 -0.113 0.000 2.160 244 E HA -0.228 4.114 4.350 -0.013 0.000 0.195 244 E C 2.062 178.576 176.600 -0.142 0.000 0.991 244 E CA 1.317 57.657 56.400 -0.100 0.000 0.810 244 E CB -0.186 29.470 29.700 -0.074 0.000 0.742 244 E HN 0.726 nan 8.360 nan 0.000 0.466 245 Q N -0.046 119.622 119.800 -0.220 0.000 2.369 245 Q HA 0.021 4.353 4.340 -0.013 0.000 0.206 245 Q C 1.100 176.986 176.000 -0.190 0.000 0.963 245 Q CA 0.393 56.044 55.803 -0.253 0.000 0.894 245 Q CB 0.155 28.655 28.738 -0.397 0.000 0.965 245 Q HN 0.278 nan 8.270 nan 0.000 0.475 246 G N 1.941 110.650 108.800 -0.151 0.000 2.601 246 G HA2 -0.355 3.597 3.960 -0.013 0.000 0.252 246 G HA3 -0.355 3.597 3.960 -0.013 0.000 0.252 246 G C -0.161 174.671 174.900 -0.112 0.000 1.294 246 G CA 0.026 45.059 45.100 -0.111 0.000 0.912 246 G HN 0.407 nan 8.290 nan 0.000 0.574 247 N N 0.889 119.538 118.700 -0.084 0.000 2.623 247 N HA 0.334 5.067 4.740 -0.013 0.000 0.263 247 N C 0.918 176.384 175.510 -0.074 0.000 1.218 247 N CA 0.402 53.410 53.050 -0.070 0.000 0.949 247 N CB -0.675 37.785 38.487 -0.046 0.000 1.270 247 N HN 0.747 nan 8.380 nan 0.000 0.507 248 I N -3.254 117.253 120.570 -0.106 0.000 2.797 248 I HA 0.427 4.589 4.170 -0.013 0.000 0.310 248 I C 0.211 176.265 176.117 -0.105 0.000 0.990 248 I CA -1.116 60.117 61.300 -0.111 0.000 1.228 248 I CB 0.876 38.778 38.000 -0.162 0.000 1.406 248 I HN -0.055 nan 8.210 nan 0.000 0.534 249 N N 4.777 123.428 118.700 -0.082 0.000 2.408 249 N HA 0.266 4.998 4.740 -0.013 0.000 0.257 249 N C -1.748 173.702 175.510 -0.100 0.000 1.064 249 N CA -2.439 50.586 53.050 -0.042 0.000 0.952 249 N CB 1.036 39.527 38.487 0.007 0.000 1.093 249 N HN 0.454 nan 8.380 nan 0.000 0.490 250 P HA -0.066 nan 4.420 nan 0.000 0.230 250 P C 0.364 177.449 177.300 -0.359 0.000 1.158 250 P CA 0.981 63.877 63.100 -0.340 0.000 0.769 250 P CB 0.032 31.457 31.700 -0.458 0.000 0.807 251 Y N -0.414 119.818 120.300 -0.114 0.000 2.523 251 Y HA 0.165 4.707 4.550 -0.012 0.000 0.279 251 Y C 1.076 176.930 175.900 -0.078 0.000 1.139 251 Y CA 0.692 58.740 58.100 -0.087 0.000 1.296 251 Y CB 0.261 38.658 38.460 -0.105 0.000 1.045 251 Y HN -0.068 nan 8.280 nan 0.000 0.538 252 T N 0.221 114.781 114.554 0.010 0.000 3.505 252 T HA 0.177 4.520 4.350 -0.013 0.000 0.308 252 T C 0.420 175.057 174.700 -0.104 0.000 0.767 252 T CA -0.464 61.626 62.100 -0.018 0.000 1.194 252 T CB -0.710 68.178 68.868 0.033 0.000 0.997 252 T HN 0.332 nan 8.240 nan 0.000 0.504 253 I N 0.443 120.864 120.570 -0.248 0.000 3.334 253 I HA 0.201 4.363 4.170 -0.013 0.000 0.282 253 I C 0.468 176.276 176.117 -0.516 0.000 1.313 253 I CA 0.659 61.714 61.300 -0.409 0.000 1.396 253 I CB -0.310 37.368 38.000 -0.538 0.000 1.054 253 I HN 0.460 nan 8.210 nan 0.000 0.495 254 Y N 1.672 121.973 120.300 0.002 0.000 2.445 254 Y HA 0.221 4.764 4.550 -0.013 0.000 0.247 254 Y C 1.406 177.308 175.900 0.003 0.000 1.129 254 Y CA -0.490 57.613 58.100 0.004 0.000 1.251 254 Y CB -0.232 38.236 38.460 0.013 0.000 1.176 254 Y HN 0.161 nan 8.280 nan 0.000 0.522 255 T N 0.057 114.664 114.554 0.087 0.000 2.904 255 T HA 0.342 4.684 4.350 -0.013 0.000 0.290 255 T C -2.268 172.454 174.700 0.036 0.000 1.018 255 T CA -1.826 60.313 62.100 0.064 0.000 1.075 255 T CB 1.091 69.988 68.868 0.048 0.000 0.986 255 T HN -0.084 nan 8.240 nan 0.000 0.523 256 P HA 0.132 nan 4.420 nan 0.000 0.266 256 P C -0.208 177.101 177.300 0.015 0.000 1.195 256 P CA -0.189 62.924 63.100 0.021 0.000 0.768 256 P CB 0.233 31.946 31.700 0.021 0.000 0.838 257 T N 1.910 116.469 114.554 0.009 0.000 2.909 257 T HA 0.147 4.489 4.350 -0.013 0.000 0.289 257 T C 0.041 174.748 174.700 0.012 0.000 1.005 257 T CA -0.214 61.891 62.100 0.008 0.000 1.084 257 T CB 0.380 69.247 68.868 -0.002 0.000 0.975 257 T HN 0.547 nan 8.240 nan 0.000 0.509 258 C N 3.970 123.281 119.300 0.019 0.000 2.576 258 C HA 0.207 4.659 4.460 -0.013 0.000 0.401 258 C C 1.659 176.657 174.990 0.013 0.000 1.314 258 C CA -0.583 58.446 59.018 0.019 0.000 1.855 258 C CB -1.191 26.567 27.740 0.031 0.000 2.537 258 C HN 1.026 nan 8.230 nan 0.000 0.578 259 D N 2.876 123.280 120.400 0.007 0.000 2.277 259 D HA -0.057 4.575 4.640 -0.013 0.000 0.208 259 D C 0.646 176.946 176.300 0.001 0.000 0.962 259 D CA 0.641 54.642 54.000 0.003 0.000 0.865 259 D CB -0.180 40.620 40.800 -0.000 0.000 0.939 259 D HN 0.609 nan 8.370 nan 0.000 0.510 260 R N 1.413 121.913 120.500 0.000 0.000 2.387 260 R HA 0.084 4.417 4.340 -0.013 0.000 0.321 260 R C 1.108 177.407 176.300 -0.001 0.000 1.174 260 R CA 0.012 56.109 56.100 -0.004 0.000 1.002 260 R CB 0.045 30.339 30.300 -0.010 0.000 1.028 260 R HN 0.469 nan 8.270 nan 0.000 0.482 261 E N 3.335 123.534 120.200 -0.002 0.000 2.147 261 E HA -0.157 4.186 4.350 -0.013 0.000 0.199 261 E C -0.951 175.649 176.600 -0.000 0.000 1.005 261 E CA 0.467 56.867 56.400 0.000 0.000 0.810 261 E CB -0.981 28.718 29.700 -0.002 0.000 0.736 261 E HN 0.371 nan 8.360 nan 0.000 0.460 262 P HA 0.043 nan 4.420 nan 0.000 0.241 262 P C -0.662 176.630 177.300 -0.015 0.000 1.760 262 P CA 0.074 63.168 63.100 -0.011 0.000 1.081 262 P CB 0.497 32.186 31.700 -0.018 0.000 1.975 263 S N 3.834 119.537 115.700 0.004 0.000 2.563 263 S HA 0.052 4.514 4.470 -0.013 0.000 0.294 263 S C -0.584 173.996 174.600 -0.033 0.000 1.279 263 S CA -0.921 57.287 58.200 0.014 0.000 1.069 263 S CB 0.146 63.393 63.200 0.079 0.000 0.828 263 S HN 0.273 nan 8.310 nan 0.000 0.497 264 P HA -0.030 nan 4.420 nan 0.000 0.230 264 P C -0.674 176.430 177.300 -0.326 0.000 1.158 264 P CA 0.835 63.759 63.100 -0.293 0.000 0.769 264 P CB -0.112 31.309 31.700 -0.465 0.000 0.807 265 Y N 0.278 120.617 120.300 0.065 0.000 2.369 265 Y HA 0.303 4.846 4.550 -0.012 0.000 0.337 265 Y C 1.557 177.543 175.900 0.144 0.000 0.961 265 Y CA -0.419 57.786 58.100 0.175 0.000 1.186 265 Y CB 1.331 39.876 38.460 0.141 0.000 1.139 265 Y HN -0.213 nan 8.280 nan 0.000 0.494 266 Q N 2.003 121.972 119.800 0.283 0.000 2.247 266 Q HA 0.247 4.579 4.340 -0.013 0.000 0.211 266 Q C 0.273 176.238 176.000 -0.059 0.000 0.861 266 Q CA 0.239 56.097 55.803 0.092 0.000 0.949 266 Q CB 0.862 29.642 28.738 0.070 0.000 1.115 266 Q HN 0.576 nan 8.270 nan 0.000 0.507 267 R N -0.096 120.243 120.500 -0.268 0.000 2.912 267 R HA 0.413 4.745 4.340 -0.013 0.000 0.262 267 R C -0.200 175.724 176.300 -0.627 0.000 1.057 267 R CA -0.824 54.904 56.100 -0.619 0.000 0.981 267 R CB 1.086 30.721 30.300 -1.108 0.000 1.201 267 R HN -0.107 nan 8.270 nan 0.000 0.484 268 R N 1.657 121.822 120.500 -0.558 0.000 2.891 268 R HA 0.183 4.516 4.340 -0.013 0.000 0.248 268 R C -0.535 175.305 176.300 -0.767 0.000 1.439 268 R CA -0.167 55.621 56.100 -0.519 0.000 1.288 268 R CB -0.395 29.537 30.300 -0.614 0.000 1.212 268 R HN 0.235 nan 8.270 nan 0.000 0.605 269 F N 1.999 121.790 119.950 -0.264 0.000 2.543 269 F HA 0.031 4.550 4.527 -0.012 0.000 0.375 269 F C 0.661 176.349 175.800 -0.187 0.000 1.075 269 F CA 0.176 58.042 58.000 -0.223 0.000 1.225 269 F CB 0.264 39.224 39.000 -0.067 0.000 1.099 269 F HN 0.320 nan 8.300 nan 0.000 0.561 270 W N 0.000 121.415 121.300 0.192 0.000 2.388 270 W HA 0.000 4.652 4.660 -0.013 0.000 0.303 270 W CA 0.000 57.385 57.345 0.066 0.000 1.226 270 W CB 0.000 29.410 29.460 -0.084 0.000 1.126 270 W HN 0.000 nan 8.180 nan 0.000 0.535