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 3mff_1_C DATA FIRST_RESID 11 DATA SEQUENCE QVRQSPQSLT VWEGETTILN cSYENSAFDY FPWYQQFPGE GPALLIAIRS DATA SEQUENCE VSDKKEDGRF TIFFNKREKK LSLHITDSQP GDSATYFcAA TGANTGKLTF DATA SEQUENCE GHGTILRVHP NIQNPDPAVY QLRDSKSSDK SVcLFTDFDS QTXXXXSKDS DATA SEQUENCE DVYITDATVL DMRSMDFKSN SAVAWSNKSD FAcANAFNNS IIPEDTFFPS 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.141 176.000 0.236 0.000 1.003 11 Q CA 0.000 55.908 55.803 0.176 0.000 1.022 11 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 12 V N 2.939 122.935 119.914 0.136 0.000 2.483 12 V HA 0.589 4.709 4.120 0.000 0.000 0.297 12 V C -0.749 175.363 176.094 0.030 0.000 1.027 12 V CA -0.558 61.819 62.300 0.128 0.000 0.855 12 V CB 1.763 33.605 31.823 0.031 0.000 0.995 12 V HN 0.623 nan 8.190 nan 0.000 0.424 13 R N 3.715 124.248 120.500 0.055 0.000 2.343 13 R HA 0.577 4.917 4.340 0.000 0.000 0.320 13 R C -0.711 175.614 176.300 0.042 0.000 0.956 13 R CA -0.530 55.573 56.100 0.006 0.000 0.836 13 R CB 2.091 32.402 30.300 0.018 0.000 1.151 13 R HN 0.694 nan 8.270 nan 0.000 0.450 14 Q N 1.038 120.857 119.800 0.031 0.000 2.257 14 Q HA 0.478 4.818 4.340 0.000 0.000 0.262 14 Q C -0.692 175.353 176.000 0.075 0.000 0.997 14 Q CA -0.715 55.133 55.803 0.075 0.000 0.873 14 Q CB 2.478 31.263 28.738 0.078 0.000 1.312 14 Q HN 0.683 nan 8.270 nan 0.000 0.450 15 S N 0.311 116.066 115.700 0.092 0.000 2.556 15 S HA 0.685 5.155 4.470 0.000 0.000 0.271 15 S C -2.810 171.829 174.600 0.065 0.000 1.135 15 S CA -1.328 56.913 58.200 0.067 0.000 0.858 15 S CB 2.092 65.322 63.200 0.051 0.000 1.114 15 S HN 0.341 nan 8.310 nan 0.000 0.468 16 P HA 0.322 nan 4.420 nan 0.000 0.289 16 P C 0.085 177.407 177.300 0.036 0.000 1.299 16 P CA -0.230 62.887 63.100 0.029 0.000 0.766 16 P CB 0.568 32.274 31.700 0.010 0.000 1.226 17 Q N -0.873 118.946 119.800 0.031 0.000 2.187 17 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 17 Q C 0.953 176.960 176.000 0.011 0.000 0.957 17 Q CA 1.078 56.901 55.803 0.034 0.000 0.857 17 Q CB -0.499 28.264 28.738 0.041 0.000 0.929 17 Q HN 0.660 nan 8.270 nan 0.000 0.453 18 S N -1.039 114.659 115.700 -0.003 0.000 2.615 18 S HA 0.708 5.178 4.470 0.000 0.000 0.269 18 S C -1.393 173.180 174.600 -0.044 0.000 1.161 18 S CA -0.998 57.184 58.200 -0.030 0.000 0.817 18 S CB 1.782 64.958 63.200 -0.040 0.000 1.131 18 S HN 0.084 nan 8.310 nan 0.000 0.467 19 L N 0.324 121.497 121.223 -0.082 0.000 2.592 19 L HA 0.723 5.063 4.340 0.000 0.000 0.258 19 L C -1.457 175.314 176.870 -0.166 0.000 0.926 19 L CA 0.207 54.990 54.840 -0.095 0.000 0.885 19 L CB 2.019 44.032 42.059 -0.077 0.000 1.380 19 L HN 0.952 nan 8.230 nan 0.000 0.415 20 T N 3.593 118.041 114.554 -0.177 0.000 2.807 20 T HA 0.840 5.190 4.350 0.000 0.000 0.279 20 T C -1.028 173.535 174.700 -0.228 0.000 0.993 20 T CA -0.418 61.506 62.100 -0.293 0.000 0.970 20 T CB 1.721 70.410 68.868 -0.298 0.000 0.950 20 T HN 0.438 nan 8.240 nan 0.000 0.441 21 V N 2.174 121.917 119.914 -0.286 0.000 3.078 21 V HA 0.554 4.674 4.120 0.000 0.000 0.311 21 V C -1.371 174.602 176.094 -0.203 0.000 1.138 21 V CA -1.164 61.052 62.300 -0.141 0.000 1.007 21 V CB 2.503 34.277 31.823 -0.082 0.000 1.045 21 V HN 0.903 nan 8.190 nan 0.000 0.432 22 W N 1.178 122.503 121.300 0.042 0.000 2.438 22 W HA 0.481 5.141 4.660 0.000 0.000 0.324 22 W C 0.570 177.116 176.519 0.044 0.000 1.119 22 W CA -0.133 57.258 57.345 0.078 0.000 1.221 22 W CB 0.687 30.179 29.460 0.052 0.000 1.253 22 W HN 0.633 nan 8.180 nan 0.000 0.555 23 E N 1.613 121.998 120.200 0.308 0.000 2.765 23 E HA 0.103 4.453 4.350 0.000 0.000 0.256 23 E C 1.196 177.893 176.600 0.162 0.000 0.935 23 E CA 1.752 58.268 56.400 0.194 0.000 0.954 23 E CB 0.022 29.838 29.700 0.192 0.000 0.908 23 E HN 0.790 nan 8.360 nan 0.000 0.500 24 G N 3.618 112.472 108.800 0.090 0.000 2.254 24 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 24 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 24 G C 0.011 174.934 174.900 0.038 0.000 1.003 24 G CA 0.153 45.286 45.100 0.056 0.000 0.622 24 G HN 0.607 nan 8.290 nan 0.000 0.507 25 E N 0.899 121.133 120.200 0.057 0.000 2.374 25 E HA 0.471 4.822 4.350 0.000 0.000 0.260 25 E C -0.214 176.377 176.600 -0.014 0.000 1.101 25 E CA 0.140 56.559 56.400 0.032 0.000 0.907 25 E CB 0.583 30.323 29.700 0.066 0.000 1.014 25 E HN 0.108 nan 8.360 nan 0.000 0.427 26 T N 1.935 116.470 114.554 -0.031 0.000 2.749 26 T HA 0.175 4.525 4.350 0.000 0.000 0.295 26 T C -0.281 174.357 174.700 -0.103 0.000 0.936 26 T CA -0.321 61.739 62.100 -0.066 0.000 1.060 26 T CB 0.783 69.624 68.868 -0.045 0.000 0.904 26 T HN 0.271 nan 8.240 nan 0.000 0.500 27 T N 4.617 119.085 114.554 -0.144 0.000 2.799 27 T HA 0.510 4.860 4.350 0.000 0.000 0.286 27 T C 0.191 174.733 174.700 -0.263 0.000 0.973 27 T CA -0.414 61.577 62.100 -0.181 0.000 1.035 27 T CB 0.320 69.073 68.868 -0.191 0.000 0.932 27 T HN 0.406 nan 8.240 nan 0.000 0.469 28 I N 4.245 124.645 120.570 -0.284 0.000 2.382 28 I HA 0.393 4.563 4.170 0.000 0.000 0.286 28 I C -0.658 175.334 176.117 -0.207 0.000 1.002 28 I CA -0.669 60.401 61.300 -0.382 0.000 1.135 28 I CB 1.206 38.924 38.000 -0.470 0.000 1.288 28 I HN 0.327 nan 8.210 nan 0.000 0.448 29 L N 6.784 127.905 121.223 -0.169 0.000 2.325 29 L HA 0.505 4.845 4.340 0.000 0.000 0.281 29 L C -0.374 176.588 176.870 0.153 0.000 1.004 29 L CA -0.631 54.199 54.840 -0.016 0.000 0.823 29 L CB 1.061 43.093 42.059 -0.045 0.000 1.236 29 L HN 0.546 nan 8.230 nan 0.000 0.415 30 N N 1.863 120.679 118.700 0.194 0.000 2.492 30 N HA 0.538 5.278 4.740 0.000 0.000 0.289 30 N C -1.105 174.591 175.510 0.310 0.000 1.133 30 N CA -0.343 52.848 53.050 0.236 0.000 0.961 30 N CB 2.562 41.125 38.487 0.128 0.000 1.186 30 N HN 0.517 nan 8.380 nan 0.000 0.493 31 c N 0.783 119.568 118.600 0.309 0.000 2.891 31 c HA 0.680 5.250 4.570 0.000 0.000 0.342 31 c C -0.756 173.472 174.090 0.230 0.000 1.126 31 c CA -0.365 56.111 56.329 0.245 0.000 1.322 31 c CB 0.451 43.103 42.510 0.237 0.000 1.763 31 c HN 0.875 nan 8.230 nan 0.000 0.491 32 S N 3.553 119.372 115.700 0.199 0.000 2.595 32 S HA 0.931 5.401 4.470 0.000 0.000 0.281 32 S C -1.179 173.597 174.600 0.295 0.000 1.117 32 S CA -0.583 57.734 58.200 0.195 0.000 0.873 32 S CB 1.661 64.903 63.200 0.069 0.000 1.108 32 S HN 1.558 nan 8.310 nan 0.000 0.477 33 Y N -1.093 119.313 120.300 0.176 0.000 2.615 33 Y HA 0.757 5.307 4.550 0.000 0.000 0.341 33 Y C 0.240 176.237 175.900 0.162 0.000 1.089 33 Y CA -1.101 57.149 58.100 0.250 0.000 1.049 33 Y CB 0.940 39.709 38.460 0.514 0.000 1.296 33 Y HN 0.517 nan 8.280 nan 0.000 0.470 34 E N -0.067 120.266 120.200 0.222 0.000 2.372 34 E HA 0.025 4.375 4.350 0.000 0.000 0.201 34 E C -0.468 176.122 176.600 -0.018 0.000 0.938 34 E CA 0.122 56.539 56.400 0.029 0.000 0.944 34 E CB 0.295 30.011 29.700 0.027 0.000 0.937 34 E HN 0.564 nan 8.360 nan 0.000 0.495 35 N N 1.924 120.573 118.700 -0.086 0.000 2.406 35 N HA -0.006 4.734 4.740 0.000 0.000 0.251 35 N C 0.824 176.260 175.510 -0.124 0.000 1.069 35 N CA 0.072 52.890 53.050 -0.387 0.000 0.947 35 N CB 0.937 38.715 38.487 -1.182 0.000 1.111 35 N HN -0.107 nan 8.380 nan 0.000 0.497 36 S N 2.105 117.801 115.700 -0.007 0.000 2.507 36 S HA -0.072 4.398 4.470 0.000 0.000 0.235 36 S C 1.514 176.201 174.600 0.144 0.000 0.988 36 S CA 0.575 58.858 58.200 0.140 0.000 0.944 36 S CB -0.025 63.215 63.200 0.067 0.000 0.762 36 S HN 0.513 nan 8.310 nan 0.000 0.526 37 A N 0.468 123.284 122.820 -0.008 0.000 2.208 37 A HA 0.382 4.702 4.320 0.000 0.000 0.209 37 A C 0.240 177.886 177.584 0.104 0.000 1.161 37 A CA -0.214 51.833 52.037 0.016 0.000 0.782 37 A CB -0.518 18.456 19.000 -0.045 0.000 0.816 37 A HN 0.432 nan 8.150 nan 0.000 0.477 38 F N 1.144 121.131 119.950 0.062 0.000 2.484 38 F HA 0.296 4.823 4.527 0.000 0.000 0.360 38 F C 1.094 176.796 175.800 -0.165 0.000 1.101 38 F CA -0.457 57.426 58.000 -0.195 0.000 1.251 38 F CB 0.868 39.601 39.000 -0.445 0.000 1.132 38 F HN 0.430 nan 8.300 nan 0.000 0.570 39 D N 0.436 120.738 120.400 -0.164 0.000 2.490 39 D HA 0.017 4.657 4.640 0.000 0.000 0.246 39 D C -0.760 175.444 176.300 -0.160 0.000 1.196 39 D CA 0.107 54.086 54.000 -0.035 0.000 0.812 39 D CB -0.462 40.373 40.800 0.059 0.000 1.191 39 D HN 0.272 nan 8.370 nan 0.000 0.531 40 Y N 0.737 120.607 120.300 -0.717 0.000 2.373 40 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 40 Y C -1.983 173.372 175.900 -0.908 0.000 0.979 40 Y CA -1.913 55.856 58.100 -0.552 0.000 1.080 40 Y CB 1.262 39.523 38.460 -0.331 0.000 1.190 40 Y HN -0.206 nan 8.280 nan 0.000 0.446 41 F N 8.165 127.695 119.950 -0.700 0.000 2.564 41 F HA 0.436 4.963 4.527 0.000 0.000 0.361 41 F C -2.520 172.903 175.800 -0.629 0.000 1.161 41 F CA -2.085 55.532 58.000 -0.637 0.000 1.198 41 F CB 1.075 39.827 39.000 -0.415 0.000 1.424 41 F HN 0.288 nan 8.300 nan 0.000 0.517 42 P HA 0.111 nan 4.420 nan 0.000 0.282 42 P C -1.078 176.178 177.300 -0.072 0.000 1.249 42 P CA -0.322 62.568 63.100 -0.350 0.000 0.806 42 P CB 0.991 32.512 31.700 -0.298 0.000 0.984 43 W N 2.176 123.451 121.300 -0.042 0.000 2.391 43 W HA 0.400 5.060 4.660 0.000 0.000 0.311 43 W C -0.298 176.254 176.519 0.056 0.000 1.087 43 W CA 0.166 57.576 57.345 0.109 0.000 1.209 43 W CB 0.685 30.206 29.460 0.100 0.000 1.273 43 W HN 0.309 nan 8.180 nan 0.000 0.482 44 Y N 2.036 122.522 120.300 0.310 0.000 2.341 44 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 44 Y C 0.366 176.352 175.900 0.144 0.000 1.014 44 Y CA -0.989 57.248 58.100 0.227 0.000 1.111 44 Y CB 1.601 40.226 38.460 0.275 0.000 1.194 44 Y HN 0.275 nan 8.280 nan 0.000 0.462 45 Q N 3.956 123.746 119.800 -0.016 0.000 2.307 45 Q HA 0.264 4.604 4.340 0.000 0.000 0.262 45 Q C -1.300 174.437 176.000 -0.437 0.000 0.961 45 Q CA -0.802 54.732 55.803 -0.449 0.000 0.882 45 Q CB 1.414 29.787 28.738 -0.608 0.000 1.264 45 Q HN 0.728 nan 8.270 nan 0.000 0.446 46 Q N 4.522 124.063 119.800 -0.431 0.000 2.381 46 Q HA 0.306 4.646 4.340 0.000 0.000 0.263 46 Q C -1.457 174.373 176.000 -0.284 0.000 1.030 46 Q CA -0.554 55.111 55.803 -0.229 0.000 0.772 46 Q CB 0.684 29.473 28.738 0.085 0.000 1.232 46 Q HN 0.505 nan 8.270 nan 0.000 0.476 47 F N 3.946 123.891 119.950 -0.008 0.000 2.410 47 F HA 0.372 4.899 4.527 0.000 0.000 0.334 47 F C -1.674 174.145 175.800 0.032 0.000 1.134 47 F CA -2.192 55.814 58.000 0.011 0.000 1.227 47 F CB -0.009 39.002 39.000 0.020 0.000 1.194 47 F HN 0.493 nan 8.300 nan 0.000 0.571 48 P HA 0.101 nan 4.420 nan 0.000 0.265 48 P C 0.578 177.954 177.300 0.126 0.000 1.187 48 P CA 1.074 64.271 63.100 0.160 0.000 0.766 48 P CB 0.359 32.153 31.700 0.157 0.000 0.820 49 G N 1.270 110.125 108.800 0.091 0.000 2.180 49 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 49 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 49 G C -0.028 174.913 174.900 0.067 0.000 0.989 49 G CA 0.259 45.399 45.100 0.067 0.000 0.692 49 G HN 0.591 nan 8.290 nan 0.000 0.526 50 E N -0.838 119.415 120.200 0.089 0.000 2.320 50 E HA 0.587 4.937 4.350 0.000 0.000 0.264 50 E C 0.683 177.317 176.600 0.055 0.000 0.923 50 E CA -0.653 55.798 56.400 0.085 0.000 0.796 50 E CB 1.353 31.139 29.700 0.145 0.000 1.262 50 E HN 0.326 nan 8.360 nan 0.000 0.428 51 G N 1.379 110.201 108.800 0.038 0.000 2.503 51 G HA2 0.336 4.296 3.960 0.000 0.000 0.257 51 G HA3 0.336 4.296 3.960 0.000 0.000 0.257 51 G C -2.354 172.557 174.900 0.019 0.000 1.214 51 G CA -0.853 44.249 45.100 0.004 0.000 0.839 51 G HN 0.195 nan 8.290 nan 0.000 0.559 52 P HA 0.395 nan 4.420 nan 0.000 0.269 52 P C -0.436 176.958 177.300 0.158 0.000 1.215 52 P CA -0.027 63.109 63.100 0.060 0.000 0.780 52 P CB 1.127 32.806 31.700 -0.035 0.000 0.898 53 A N 2.086 125.011 122.820 0.175 0.000 2.455 53 A HA 0.496 4.816 4.320 0.000 0.000 0.300 53 A C -0.973 176.533 177.584 -0.130 0.000 1.040 53 A CA -0.820 51.281 52.037 0.106 0.000 0.697 53 A CB 0.801 19.818 19.000 0.027 0.000 1.265 53 A HN 0.534 nan 8.150 nan 0.000 0.407 54 L N 2.168 123.120 121.223 -0.451 0.000 2.559 54 L HA 0.149 4.489 4.340 0.000 0.000 0.274 54 L C 0.675 177.319 176.870 -0.377 0.000 1.205 54 L CA 0.449 54.783 54.840 -0.842 0.000 0.907 54 L CB 0.505 42.181 42.059 -0.638 0.000 1.153 54 L HN 0.824 nan 8.230 nan 0.000 0.490 55 L N 6.643 127.676 121.223 -0.317 0.000 2.435 55 L HA 0.541 4.881 4.340 0.000 0.000 0.195 55 L C 0.155 176.918 176.870 -0.179 0.000 1.072 55 L CA 0.777 55.483 54.840 -0.223 0.000 0.833 55 L CB 0.265 42.205 42.059 -0.198 0.000 1.081 55 L HN 0.625 nan 8.230 nan 0.000 0.485 56 I N -0.472 120.037 120.570 -0.102 0.000 2.800 56 I HA 0.581 4.751 4.170 0.000 0.000 0.294 56 I C -2.065 174.071 176.117 0.031 0.000 1.538 56 I CA -0.396 60.875 61.300 -0.048 0.000 1.010 56 I CB 1.944 39.898 38.000 -0.077 0.000 1.381 56 I HN 0.110 nan 8.210 nan 0.000 0.462 57 A N 7.033 129.866 122.820 0.023 0.000 2.549 57 A HA 0.819 5.139 4.320 0.000 0.000 0.297 57 A C -1.988 175.613 177.584 0.029 0.000 1.061 57 A CA -0.463 51.574 52.037 -0.000 0.000 0.690 57 A CB 1.784 20.749 19.000 -0.057 0.000 1.287 57 A HN 0.714 nan 8.150 nan 0.000 0.402 58 I N 0.720 121.294 120.570 0.007 0.000 2.785 58 I HA 0.639 4.809 4.170 0.000 0.000 0.302 58 I C -0.463 175.682 176.117 0.046 0.000 1.069 58 I CA -0.934 60.373 61.300 0.012 0.000 1.045 58 I CB 1.840 39.813 38.000 -0.045 0.000 1.236 58 I HN 0.826 nan 8.210 nan 0.000 0.429 59 R N 2.973 123.514 120.500 0.069 0.000 2.732 59 R HA 0.320 4.660 4.340 0.000 0.000 0.278 59 R C 0.933 177.228 176.300 -0.008 0.000 0.976 59 R CA -0.332 55.828 56.100 0.100 0.000 0.963 59 R CB 1.666 32.045 30.300 0.131 0.000 1.150 59 R HN 0.743 nan 8.270 nan 0.000 0.478 60 S N 0.193 115.919 115.700 0.042 0.000 2.507 60 S HA -0.109 4.361 4.470 0.000 0.000 0.235 60 S C 1.694 176.453 174.600 0.264 0.000 0.988 60 S CA 0.623 58.914 58.200 0.151 0.000 0.944 60 S CB -0.037 63.399 63.200 0.393 0.000 0.762 60 S HN 0.434 nan 8.310 nan 0.000 0.526 61 V N 1.396 121.406 119.914 0.160 0.000 3.078 61 V HA 0.077 4.197 4.120 0.000 0.000 0.265 61 V C 0.370 176.547 176.094 0.139 0.000 1.122 61 V CA 0.979 63.362 62.300 0.138 0.000 1.141 61 V CB -0.575 31.302 31.823 0.090 0.000 0.735 61 V HN 0.600 nan 8.190 nan 0.000 0.498 62 S N -0.181 115.611 115.700 0.155 0.000 2.536 62 S HA 0.428 4.898 4.470 0.000 0.000 0.298 62 S C 0.147 174.890 174.600 0.238 0.000 1.083 62 S CA -0.608 57.679 58.200 0.145 0.000 0.995 62 S CB 1.839 65.088 63.200 0.082 0.000 1.058 62 S HN 0.348 nan 8.310 nan 0.000 0.488 63 D N 1.311 121.820 120.400 0.182 0.000 2.183 63 D HA 0.062 4.702 4.640 0.000 0.000 0.205 63 D C 0.476 176.878 176.300 0.169 0.000 0.962 63 D CA 1.164 55.282 54.000 0.197 0.000 0.849 63 D CB 0.212 41.092 40.800 0.133 0.000 0.978 63 D HN 0.650 nan 8.370 nan 0.000 0.488 64 K N -0.794 119.640 120.400 0.058 0.000 2.551 64 K HA 0.554 4.875 4.320 0.000 0.000 0.269 64 K C -1.338 175.190 176.600 -0.120 0.000 0.949 64 K CA -1.086 55.137 56.287 -0.108 0.000 0.849 64 K CB 2.413 34.735 32.500 -0.296 0.000 1.411 64 K HN -0.274 nan 8.250 nan 0.000 0.432 65 K N 1.367 121.654 120.400 -0.189 0.000 2.545 65 K HA 0.264 4.584 4.320 0.000 0.000 0.252 65 K C -1.729 174.769 176.600 -0.170 0.000 0.948 65 K CA -0.349 55.863 56.287 -0.124 0.000 0.827 65 K CB 1.938 34.399 32.500 -0.064 0.000 1.128 65 K HN 0.710 nan 8.250 nan 0.000 0.429 66 E N 3.278 123.405 120.200 -0.122 0.000 2.165 66 E HA 0.221 4.571 4.350 0.000 0.000 0.266 66 E C -1.449 175.133 176.600 -0.029 0.000 0.889 66 E CA -0.601 55.738 56.400 -0.102 0.000 0.756 66 E CB 1.075 30.712 29.700 -0.104 0.000 1.131 66 E HN 0.582 nan 8.360 nan 0.000 0.411 67 D N 4.128 124.538 120.400 0.017 0.000 2.375 67 D HA 0.343 4.983 4.640 0.000 0.000 0.259 67 D C 0.512 176.888 176.300 0.126 0.000 1.235 67 D CA 0.643 54.678 54.000 0.058 0.000 0.924 67 D CB 0.518 41.345 40.800 0.045 0.000 1.143 67 D HN 0.745 nan 8.370 nan 0.000 0.529 68 G N 4.069 112.918 108.800 0.081 0.000 2.591 68 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 68 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 68 G C 1.037 175.963 174.900 0.043 0.000 1.195 68 G CA 0.309 45.458 45.100 0.082 0.000 0.989 68 G HN 0.554 nan 8.290 nan 0.000 0.551 69 R N -0.118 120.389 120.500 0.012 0.000 2.316 69 R HA 0.252 4.592 4.340 0.000 0.000 0.202 69 R C 0.226 176.301 176.300 -0.375 0.000 1.029 69 R CA 0.421 56.403 56.100 -0.197 0.000 1.018 69 R CB -0.080 30.037 30.300 -0.305 0.000 0.888 69 R HN 0.220 nan 8.270 nan 0.000 0.471 70 F N -0.116 119.811 119.950 -0.038 0.000 2.427 70 F HA 0.310 4.837 4.527 0.000 0.000 0.346 70 F C 0.217 175.935 175.800 -0.136 0.000 1.120 70 F CA -0.477 57.473 58.000 -0.083 0.000 1.033 70 F CB 2.064 41.022 39.000 -0.071 0.000 1.126 70 F HN -0.298 nan 8.300 nan 0.000 0.462 71 T N 4.807 119.332 114.554 -0.049 0.000 2.928 71 T HA 0.529 4.879 4.350 0.000 0.000 0.296 71 T C -0.425 174.062 174.700 -0.355 0.000 1.000 71 T CA -0.498 61.443 62.100 -0.265 0.000 0.989 71 T CB 1.115 69.727 68.868 -0.426 0.000 1.005 71 T HN 0.279 nan 8.240 nan 0.000 0.442 72 I N 3.336 123.679 120.570 -0.377 0.000 2.353 72 I HA 0.439 4.609 4.170 0.000 0.000 0.293 72 I C -0.724 175.154 176.117 -0.398 0.000 0.992 72 I CA -0.598 60.531 61.300 -0.286 0.000 1.268 72 I CB 0.775 38.694 38.000 -0.134 0.000 1.387 72 I HN 0.513 nan 8.210 nan 0.000 0.478 73 F N 6.185 126.112 119.950 -0.037 0.000 2.436 73 F HA 0.450 4.977 4.527 0.000 0.000 0.340 73 F C -0.340 175.537 175.800 0.129 0.000 1.113 73 F CA -0.619 57.376 58.000 -0.007 0.000 1.022 73 F CB 1.529 40.451 39.000 -0.131 0.000 1.128 73 F HN 0.246 nan 8.300 nan 0.000 0.466 74 F N 4.304 124.330 119.950 0.126 0.000 2.507 74 F HA 0.438 4.965 4.527 0.000 0.000 0.328 74 F C -0.803 175.031 175.800 0.057 0.000 1.136 74 F CA -0.943 57.086 58.000 0.047 0.000 0.930 74 F CB 1.067 40.054 39.000 -0.021 0.000 1.166 74 F HN 0.348 nan 8.300 nan 0.000 0.436 75 N N 5.593 123.917 118.700 -0.627 0.000 2.816 75 N HA 0.120 4.860 4.740 0.000 0.000 0.236 75 N C 0.804 175.869 175.510 -0.743 0.000 1.076 75 N CA -0.147 52.598 53.050 -0.509 0.000 0.902 75 N CB 1.058 39.408 38.487 -0.229 0.000 1.149 75 N HN 0.777 nan 8.380 nan 0.000 0.506 76 K N 2.479 122.354 120.400 -0.875 0.000 2.063 76 K HA -0.019 4.301 4.320 0.000 0.000 0.208 76 K C 1.513 177.987 176.600 -0.211 0.000 1.048 76 K CA 1.556 57.523 56.287 -0.535 0.000 0.928 76 K CB 0.150 32.571 32.500 -0.132 0.000 0.713 76 K HN 0.352 nan 8.250 nan 0.000 0.442 77 R N 0.330 120.728 120.500 -0.171 0.000 2.075 77 R HA -0.059 4.281 4.340 0.000 0.000 0.232 77 R C 1.931 178.152 176.300 -0.132 0.000 1.126 77 R CA 1.691 57.726 56.100 -0.108 0.000 0.963 77 R CB -0.168 30.087 30.300 -0.074 0.000 0.858 77 R HN 0.441 nan 8.270 nan 0.000 0.435 78 E N 0.513 120.614 120.200 -0.166 0.000 2.481 78 E HA -0.010 4.340 4.350 0.000 0.000 0.195 78 E C -0.245 176.218 176.600 -0.229 0.000 1.047 78 E CA -0.032 56.272 56.400 -0.159 0.000 0.867 78 E CB 0.204 29.828 29.700 -0.126 0.000 0.858 78 E HN 0.109 nan 8.360 nan 0.000 0.513 79 K N 0.847 121.054 120.400 -0.322 0.000 3.244 79 K HA -0.201 4.119 4.320 0.000 0.000 0.270 79 K C -0.761 175.571 176.600 -0.447 0.000 1.016 79 K CA 0.615 56.526 56.287 -0.628 0.000 0.754 79 K CB -0.942 31.052 32.500 -0.843 0.000 1.326 79 K HN 0.014 nan 8.250 nan 0.000 0.465 80 K N 0.510 120.810 120.400 -0.168 0.000 2.469 80 K HA 0.698 5.018 4.320 0.000 0.000 0.254 80 K C -0.784 175.876 176.600 0.100 0.000 0.939 80 K CA -0.957 55.335 56.287 0.008 0.000 0.812 80 K CB 1.599 34.081 32.500 -0.029 0.000 1.301 80 K HN 0.227 nan 8.250 nan 0.000 0.433 81 L N -1.758 119.606 121.223 0.235 0.000 2.630 81 L HA 0.797 5.137 4.340 0.000 0.000 0.258 81 L C -1.208 175.880 176.870 0.363 0.000 1.072 81 L CA -0.781 54.251 54.840 0.319 0.000 0.885 81 L CB 2.161 44.472 42.059 0.421 0.000 1.502 81 L HN 0.693 nan 8.230 nan 0.000 0.406 82 S N 0.661 116.582 115.700 0.368 0.000 2.535 82 S HA 0.672 5.142 4.470 0.000 0.000 0.272 82 S C -1.480 173.187 174.600 0.112 0.000 1.149 82 S CA -0.734 57.654 58.200 0.314 0.000 0.888 82 S CB 1.867 65.259 63.200 0.321 0.000 1.110 82 S HN 0.898 nan 8.310 nan 0.000 0.463 83 L N 3.286 124.312 121.223 -0.328 0.000 2.275 83 L HA 0.523 4.863 4.340 0.000 0.000 0.288 83 L C -0.658 176.150 176.870 -0.104 0.000 1.046 83 L CA 0.107 54.631 54.840 -0.527 0.000 0.805 83 L CB 0.191 41.448 42.059 -1.336 0.000 1.193 83 L HN 0.887 nan 8.230 nan 0.000 0.426 84 H N 6.312 125.286 119.070 -0.160 0.000 2.481 84 H HA 0.450 5.006 4.556 0.000 0.000 0.333 84 H C -0.764 174.453 175.328 -0.185 0.000 1.066 84 H CA -0.760 55.231 56.048 -0.095 0.000 1.209 84 H CB 1.708 31.525 29.762 0.093 0.000 1.445 84 H HN 0.503 nan 8.280 nan 0.000 0.488 85 I N 3.459 123.925 120.570 -0.172 0.000 2.328 85 I HA 0.110 4.280 4.170 0.000 0.000 0.287 85 I C 0.338 176.311 176.117 -0.241 0.000 1.012 85 I CA -0.449 60.630 61.300 -0.369 0.000 1.195 85 I CB 1.325 39.056 38.000 -0.448 0.000 1.350 85 I HN 0.458 nan 8.210 nan 0.000 0.464 86 T N 4.082 118.504 114.554 -0.220 0.000 2.907 86 T HA 0.034 4.384 4.350 0.000 0.000 0.298 86 T C 0.386 175.003 174.700 -0.139 0.000 1.017 86 T CA 0.177 62.203 62.100 -0.124 0.000 1.118 86 T CB 0.361 69.181 68.868 -0.079 0.000 0.948 86 T HN 0.719 nan 8.240 nan 0.000 0.531 87 D N 2.120 122.474 120.400 -0.076 0.000 2.737 87 D HA -0.172 4.468 4.640 0.000 0.000 0.238 87 D C -0.302 175.965 176.300 -0.055 0.000 1.157 87 D CA 0.218 54.190 54.000 -0.047 0.000 0.694 87 D CB -1.143 39.634 40.800 -0.037 0.000 1.021 87 D HN 0.490 nan 8.370 nan 0.000 0.420 88 S N 1.580 117.246 115.700 -0.055 0.000 2.558 88 S HA 0.025 4.495 4.470 0.000 0.000 0.293 88 S C 0.473 175.085 174.600 0.021 0.000 1.292 88 S CA -0.168 58.007 58.200 -0.043 0.000 1.063 88 S CB 0.880 64.058 63.200 -0.037 0.000 0.831 88 S HN 0.255 nan 8.310 nan 0.000 0.499 89 Q N 2.558 122.387 119.800 0.048 0.000 2.301 89 Q HA 0.300 4.640 4.340 0.000 0.000 0.267 89 Q C -1.876 174.196 176.000 0.121 0.000 1.035 89 Q CA -2.435 53.420 55.803 0.086 0.000 0.856 89 Q CB 0.787 29.580 28.738 0.092 0.000 1.337 89 Q HN 0.240 nan 8.270 nan 0.000 0.450 90 P HA -0.173 nan 4.420 nan 0.000 0.216 90 P C 1.088 178.490 177.300 0.169 0.000 1.150 90 P CA 1.726 64.914 63.100 0.145 0.000 0.843 90 P CB 0.112 31.879 31.700 0.112 0.000 0.787 91 G N -0.607 108.277 108.800 0.139 0.000 2.535 91 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 91 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 91 G C 0.944 176.025 174.900 0.301 0.000 1.122 91 G CA 0.464 45.647 45.100 0.137 0.000 0.769 91 G HN 0.204 nan 8.290 nan 0.000 0.549 92 D N 0.442 121.043 120.400 0.335 0.000 2.355 92 D HA 0.052 4.692 4.640 0.000 0.000 0.218 92 D C 1.024 177.606 176.300 0.471 0.000 1.004 92 D CA 0.174 54.454 54.000 0.468 0.000 0.880 92 D CB 0.171 41.181 40.800 0.350 0.000 0.911 92 D HN 0.090 nan 8.370 nan 0.000 0.528 93 S N 0.636 116.561 115.700 0.375 0.000 2.515 93 S HA 0.461 4.931 4.470 0.000 0.000 0.285 93 S C 0.335 175.135 174.600 0.334 0.000 1.265 93 S CA -0.214 58.175 58.200 0.315 0.000 1.079 93 S CB 0.973 64.405 63.200 0.387 0.000 0.877 93 S HN 0.352 nan 8.310 nan 0.000 0.493 94 A N 3.214 126.139 122.820 0.174 0.000 2.452 94 A HA 0.614 4.934 4.320 0.000 0.000 0.294 94 A C -0.678 176.812 177.584 -0.157 0.000 1.010 94 A CA -1.008 50.989 52.037 -0.068 0.000 0.613 94 A CB 0.449 19.144 19.000 -0.508 0.000 1.363 94 A HN 0.519 nan 8.150 nan 0.000 0.463 95 T N 1.178 115.557 114.554 -0.293 0.000 2.799 95 T HA 0.596 4.946 4.350 0.000 0.000 0.286 95 T C -1.222 173.117 174.700 -0.602 0.000 0.973 95 T CA 0.415 62.307 62.100 -0.348 0.000 1.035 95 T CB 0.190 68.838 68.868 -0.367 0.000 0.932 95 T HN 0.348 nan 8.240 nan 0.000 0.469 96 Y N 2.030 122.146 120.300 -0.307 0.000 2.331 96 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 96 Y C -0.403 175.370 175.900 -0.211 0.000 0.976 96 Y CA -1.155 56.905 58.100 -0.067 0.000 1.137 96 Y CB 0.832 39.417 38.460 0.207 0.000 1.172 96 Y HN 0.545 nan 8.280 nan 0.000 0.478 97 F N 2.230 122.351 119.950 0.286 0.000 2.427 97 F HA 0.417 4.944 4.527 0.000 0.000 0.346 97 F C 0.069 175.779 175.800 -0.150 0.000 1.120 97 F CA -0.980 57.100 58.000 0.133 0.000 1.033 97 F CB 0.994 40.123 39.000 0.215 0.000 1.126 97 F HN 0.400 nan 8.300 nan 0.000 0.462 98 c N 4.036 122.389 118.600 -0.412 0.000 2.347 98 c HA 0.884 5.454 4.570 0.000 0.000 0.353 98 c C 0.203 174.020 174.090 -0.454 0.000 1.273 98 c CA -0.188 55.540 56.329 -1.003 0.000 1.861 98 c CB -1.360 40.541 42.510 -1.016 0.000 2.420 98 c HN 0.915 nan 8.230 nan 0.000 0.542 99 A N 4.305 126.805 122.820 -0.535 0.000 2.435 99 A HA 1.024 5.344 4.320 0.000 0.000 0.296 99 A C -0.704 176.493 177.584 -0.645 0.000 1.147 99 A CA -0.077 51.568 52.037 -0.652 0.000 0.775 99 A CB 1.495 19.895 19.000 -0.999 0.000 1.340 99 A HN 2.030 nan 8.150 nan 0.000 0.427 100 A N -0.403 121.913 122.820 -0.840 0.000 2.589 100 A HA 0.835 5.155 4.320 0.000 0.000 0.296 100 A C -0.615 176.205 177.584 -1.273 0.000 1.062 100 A CA 0.169 51.470 52.037 -1.226 0.000 0.686 100 A CB 1.434 19.527 19.000 -1.512 0.000 1.282 100 A HN 1.804 nan 8.150 nan 0.000 0.404 101 T N -0.345 113.558 114.554 -1.086 0.000 2.830 101 T HA 0.713 5.063 4.350 0.000 0.000 0.322 101 T C -0.250 174.322 174.700 -0.212 0.000 1.501 101 T CA 0.319 62.112 62.100 -0.511 0.000 1.036 101 T CB 1.593 70.296 68.868 -0.274 0.000 1.379 101 T HN 1.997 nan 8.240 nan 0.000 0.493 102 G N 0.121 108.961 108.800 0.066 0.000 2.730 102 G HA2 0.657 4.617 3.960 0.000 0.000 0.289 102 G HA3 0.657 4.617 3.960 0.000 0.000 0.289 102 G C 1.044 175.957 174.900 0.023 0.000 1.341 102 G CA 0.060 45.197 45.100 0.062 0.000 0.932 102 G HN 0.985 nan 8.290 nan 0.000 0.481 103 A N -0.115 122.712 122.820 0.012 0.000 1.948 103 A HA -0.105 4.215 4.320 0.000 0.000 0.220 103 A C 1.587 179.175 177.584 0.007 0.000 1.177 103 A CA 1.845 53.881 52.037 -0.001 0.000 0.636 103 A CB -0.471 18.530 19.000 0.002 0.000 0.815 103 A HN 0.658 nan 8.150 nan 0.000 0.449 104 N N -0.775 117.937 118.700 0.020 0.000 2.273 104 N HA 0.152 4.892 4.740 0.000 0.000 0.231 104 N C -0.369 175.156 175.510 0.024 0.000 1.134 104 N CA 0.463 53.522 53.050 0.016 0.000 0.856 104 N CB 0.677 39.171 38.487 0.011 0.000 1.068 104 N HN 0.508 nan 8.380 nan 0.000 0.510 105 T N -3.236 111.346 114.554 0.046 0.000 2.863 105 T HA 0.594 4.944 4.350 0.000 0.000 0.285 105 T C 1.094 175.823 174.700 0.050 0.000 1.009 105 T CA -0.823 61.321 62.100 0.073 0.000 0.989 105 T CB 1.911 70.893 68.868 0.189 0.000 1.004 105 T HN 0.028 nan 8.240 nan 0.000 0.455 106 G N 2.343 111.168 108.800 0.042 0.000 2.199 106 G HA2 0.176 4.136 3.960 0.000 0.000 0.207 106 G HA3 0.176 4.136 3.960 0.000 0.000 0.207 106 G C -0.139 174.759 174.900 -0.003 0.000 1.564 106 G CA -0.332 44.778 45.100 0.017 0.000 1.023 106 G HN 0.956 nan 8.290 nan 0.000 0.445 107 K N -0.534 119.859 120.400 -0.012 0.000 2.202 107 K HA 0.341 4.661 4.320 0.000 0.000 0.264 107 K C -0.131 176.419 176.600 -0.083 0.000 1.010 107 K CA -0.819 55.446 56.287 -0.037 0.000 0.940 107 K CB 0.911 33.399 32.500 -0.021 0.000 0.983 107 K HN 0.175 nan 8.250 nan 0.000 0.475 108 L N 2.113 123.253 121.223 -0.137 0.000 2.628 108 L HA -0.086 4.254 4.340 0.000 0.000 0.292 108 L C 0.098 176.772 176.870 -0.327 0.000 1.250 108 L CA 1.304 55.967 54.840 -0.295 0.000 0.892 108 L CB 0.064 41.908 42.059 -0.359 0.000 1.138 108 L HN 0.831 nan 8.230 nan 0.000 0.502 109 T N 2.635 116.910 114.554 -0.466 0.000 2.786 109 T HA 0.547 4.897 4.350 0.000 0.000 0.283 109 T C -0.428 174.014 174.700 -0.431 0.000 0.992 109 T CA -0.579 61.339 62.100 -0.303 0.000 0.954 109 T CB 0.208 68.983 68.868 -0.155 0.000 0.934 109 T HN 0.238 nan 8.240 nan 0.000 0.440 110 F N 2.322 122.177 119.950 -0.158 0.000 2.404 110 F HA 0.632 5.159 4.527 0.000 0.000 0.339 110 F C 1.404 177.190 175.800 -0.023 0.000 1.105 110 F CA -0.272 57.646 58.000 -0.137 0.000 1.087 110 F CB 1.408 40.284 39.000 -0.206 0.000 1.143 110 F HN 0.937 nan 8.300 nan 0.000 0.491 111 G N 0.797 109.698 108.800 0.169 0.000 2.651 111 G HA2 0.041 4.001 3.960 0.000 0.000 0.260 111 G HA3 0.041 4.001 3.960 0.000 0.000 0.260 111 G C 0.458 175.590 174.900 0.388 0.000 1.216 111 G CA -0.367 44.828 45.100 0.158 0.000 0.913 111 G HN 0.920 nan 8.290 nan 0.000 0.535 112 H N 0.011 119.196 119.070 0.192 0.000 2.555 112 H HA 0.259 4.815 4.556 0.000 0.000 0.269 112 H C 1.623 177.077 175.328 0.210 0.000 0.988 112 H CA 0.059 56.231 56.048 0.206 0.000 1.178 112 H CB 0.257 30.090 29.762 0.118 0.000 1.373 112 H HN 0.924 nan 8.280 nan 0.000 0.588 113 G N 0.509 109.438 108.800 0.215 0.000 2.699 113 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 113 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 113 G C -0.650 174.203 174.900 -0.078 0.000 1.301 113 G CA -0.538 44.445 45.100 -0.195 0.000 0.816 113 G HN 0.155 nan 8.290 nan 0.000 0.595 114 T N 1.087 115.588 114.554 -0.090 0.000 2.840 114 T HA 0.558 4.908 4.350 0.000 0.000 0.287 114 T C 0.627 175.323 174.700 -0.005 0.000 0.991 114 T CA -0.360 61.744 62.100 0.008 0.000 0.964 114 T CB 1.005 69.928 68.868 0.091 0.000 0.954 114 T HN 0.628 nan 8.240 nan 0.000 0.438 115 I N 3.969 124.519 120.570 -0.032 0.000 2.436 115 I HA 0.238 4.408 4.170 0.000 0.000 0.289 115 I C -0.266 175.835 176.117 -0.027 0.000 1.083 115 I CA -0.431 60.845 61.300 -0.039 0.000 1.372 115 I CB 0.546 38.512 38.000 -0.057 0.000 1.408 115 I HN 0.315 nan 8.210 nan 0.000 0.516 116 L N 8.523 129.766 121.223 0.032 0.000 2.307 116 L HA 0.517 4.857 4.340 0.000 0.000 0.284 116 L C -0.506 176.268 176.870 -0.160 0.000 1.023 116 L CA -0.123 54.708 54.840 -0.017 0.000 0.810 116 L CB 0.958 43.090 42.059 0.121 0.000 1.231 116 L HN 0.475 nan 8.230 nan 0.000 0.423 117 R N 4.266 124.542 120.500 -0.373 0.000 2.393 117 R HA 0.682 5.022 4.340 0.000 0.000 0.315 117 R C -1.441 174.557 176.300 -0.503 0.000 0.952 117 R CA -0.831 54.811 56.100 -0.763 0.000 0.842 117 R CB 2.027 31.506 30.300 -1.368 0.000 1.163 117 R HN 0.437 nan 8.270 nan 0.000 0.450 118 V N 4.051 123.840 119.914 -0.208 0.000 2.357 118 V HA 0.211 4.331 4.120 0.000 0.000 0.284 118 V C -0.023 176.059 176.094 -0.020 0.000 1.018 118 V CA -0.945 61.289 62.300 -0.111 0.000 0.841 118 V CB 1.123 32.965 31.823 0.032 0.000 0.991 118 V HN 0.676 nan 8.190 nan 0.000 0.437 119 H N 6.383 125.350 119.070 -0.172 0.000 2.722 119 H HA 0.264 4.820 4.556 0.000 0.000 0.328 119 H C -2.219 173.085 175.328 -0.041 0.000 1.067 119 H CA -1.756 54.133 56.048 -0.266 0.000 1.447 119 H CB 1.553 30.632 29.762 -1.140 0.000 1.469 119 H HN 0.414 nan 8.280 nan 0.000 0.544 120 P HA -0.048 nan 4.420 nan 0.000 0.274 120 P C 0.371 177.872 177.300 0.335 0.000 1.231 120 P CA -0.403 62.824 63.100 0.211 0.000 0.790 120 P CB 1.145 32.931 31.700 0.143 0.000 0.951 121 N N 1.886 120.756 118.700 0.283 0.000 2.407 121 N HA 0.018 4.758 4.740 0.000 0.000 0.250 121 N C -0.535 175.080 175.510 0.175 0.000 1.236 121 N CA 0.026 53.224 53.050 0.247 0.000 0.879 121 N CB 0.138 38.705 38.487 0.132 0.000 1.088 121 N HN 0.290 nan 8.380 nan 0.000 0.450 122 I N 2.963 123.598 120.570 0.107 0.000 2.330 122 I HA 0.048 4.218 4.170 0.000 0.000 0.289 122 I C 1.385 177.500 176.117 -0.004 0.000 1.001 122 I CA -0.371 60.960 61.300 0.052 0.000 1.193 122 I CB 1.851 39.870 38.000 0.031 0.000 1.345 122 I HN 0.656 nan 8.210 nan 0.000 0.461 123 Q N 4.241 124.048 119.800 0.011 0.000 2.062 123 Q HA 0.072 4.412 4.340 0.000 0.000 0.196 123 Q C 0.115 176.105 176.000 -0.016 0.000 0.967 123 Q CA 1.186 56.987 55.803 -0.003 0.000 0.832 123 Q CB 0.464 29.208 28.738 0.009 0.000 0.899 123 Q HN 0.576 nan 8.270 nan 0.000 0.442 124 N N 1.405 120.099 118.700 -0.009 0.000 2.746 124 N HA 0.291 5.031 4.740 0.000 0.000 0.250 124 N C -2.730 172.772 175.510 -0.012 0.000 1.146 124 N CA -1.072 51.969 53.050 -0.016 0.000 0.828 124 N CB 1.704 40.186 38.487 -0.009 0.000 1.158 124 N HN 0.091 nan 8.380 nan 0.000 0.519 125 P HA 0.026 nan 4.420 nan 0.000 0.264 125 P C -0.309 176.989 177.300 -0.005 0.000 1.183 125 P CA 0.424 63.510 63.100 -0.023 0.000 0.763 125 P CB 0.622 32.288 31.700 -0.057 0.000 0.807 126 D N 2.818 123.232 120.400 0.024 0.000 2.735 126 D HA 0.179 4.819 4.640 0.000 0.000 0.291 126 D C -2.585 173.760 176.300 0.075 0.000 1.205 126 D CA -2.101 51.924 54.000 0.041 0.000 0.777 126 D CB 0.204 41.041 40.800 0.061 0.000 1.234 126 D HN 0.109 nan 8.370 nan 0.000 0.520 127 P HA 0.399 nan 4.420 nan 0.000 0.267 127 P C -0.898 176.414 177.300 0.020 0.000 1.209 127 P CA -0.149 63.034 63.100 0.138 0.000 0.763 127 P CB 1.331 33.125 31.700 0.157 0.000 0.816 128 A N 3.239 125.989 122.820 -0.117 0.000 2.566 128 A HA 0.566 4.886 4.320 0.000 0.000 0.297 128 A C -1.413 175.590 177.584 -0.969 0.000 1.059 128 A CA -0.549 51.167 52.037 -0.535 0.000 0.691 128 A CB 1.485 20.262 19.000 -0.372 0.000 1.282 128 A HN 0.249 nan 8.150 nan 0.000 0.401 129 V N 2.467 121.565 119.914 -1.360 0.000 2.444 129 V HA 0.548 4.668 4.120 0.000 0.000 0.294 129 V C -1.371 174.207 176.094 -0.860 0.000 1.022 129 V CA -0.374 61.241 62.300 -1.142 0.000 0.850 129 V CB 0.940 31.945 31.823 -1.362 0.000 0.992 129 V HN 0.754 nan 8.190 nan 0.000 0.426 130 Y N 2.283 122.482 120.300 -0.169 0.000 2.468 130 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 130 Y C 0.203 176.109 175.900 0.009 0.000 1.021 130 Y CA -0.799 57.253 58.100 -0.079 0.000 1.079 130 Y CB 1.697 40.136 38.460 -0.035 0.000 1.226 130 Y HN 0.551 nan 8.280 nan 0.000 0.460 131 Q N 2.205 122.112 119.800 0.179 0.000 2.290 131 Q HA 0.591 4.931 4.340 0.000 0.000 0.259 131 Q C -1.913 174.174 176.000 0.145 0.000 0.941 131 Q CA -0.788 55.111 55.803 0.159 0.000 0.912 131 Q CB 0.875 29.680 28.738 0.112 0.000 1.244 131 Q HN 0.616 nan 8.270 nan 0.000 0.441 132 L N 3.278 124.591 121.223 0.151 0.000 2.334 132 L HA 0.562 4.902 4.340 0.000 0.000 0.276 132 L C -0.260 176.670 176.870 0.099 0.000 1.014 132 L CA -0.258 54.646 54.840 0.105 0.000 0.815 132 L CB 1.788 43.903 42.059 0.093 0.000 1.268 132 L HN 0.599 nan 8.230 nan 0.000 0.428 133 R N 0.409 120.949 120.500 0.067 0.000 2.598 133 R HA 0.355 4.696 4.340 0.000 0.000 0.279 133 R C -0.791 175.530 176.300 0.034 0.000 0.984 133 R CA -0.969 55.165 56.100 0.057 0.000 0.999 133 R CB 1.009 31.338 30.300 0.048 0.000 1.114 133 R HN 0.495 nan 8.270 nan 0.000 0.493 134 D N 0.431 120.848 120.400 0.028 0.000 2.424 134 D HA -0.049 4.591 4.640 0.000 0.000 0.244 134 D C 0.829 177.132 176.300 0.005 0.000 1.134 134 D CA 0.273 54.277 54.000 0.007 0.000 0.881 134 D CB 1.129 41.931 40.800 0.004 0.000 1.191 134 D HN 0.559 nan 8.370 nan 0.000 0.445 135 S N 3.199 118.897 115.700 -0.004 0.000 2.419 135 S HA -0.181 4.289 4.470 0.000 0.000 0.233 135 S C 0.976 175.574 174.600 -0.003 0.000 1.016 135 S CA 0.686 58.884 58.200 -0.004 0.000 0.974 135 S CB 0.005 63.200 63.200 -0.009 0.000 0.786 135 S HN 0.467 nan 8.310 nan 0.000 0.492 136 K N 1.979 122.376 120.400 -0.006 0.000 2.201 136 K HA 0.330 4.650 4.320 0.000 0.000 0.278 136 K C -0.497 176.104 176.600 0.001 0.000 1.027 136 K CA -0.213 56.072 56.287 -0.004 0.000 0.909 136 K CB 0.933 33.428 32.500 -0.009 0.000 1.062 136 K HN 0.066 nan 8.250 nan 0.000 0.465 137 S N 2.420 118.122 115.700 0.003 0.000 2.555 137 S HA 0.062 4.532 4.470 0.000 0.000 0.293 137 S C -0.603 174.002 174.600 0.009 0.000 1.248 137 S CA 0.223 58.428 58.200 0.008 0.000 1.096 137 S CB -0.402 62.803 63.200 0.008 0.000 0.881 137 S HN 0.729 nan 8.310 nan 0.000 0.498 138 S N 3.281 118.990 115.700 0.014 0.000 2.757 138 S HA 0.432 4.902 4.470 0.000 0.000 0.285 138 S C -0.572 174.044 174.600 0.027 0.000 1.196 138 S CA -0.776 57.434 58.200 0.016 0.000 0.856 138 S CB 0.701 63.907 63.200 0.011 0.000 1.212 138 S HN 0.407 nan 8.310 nan 0.000 0.516 139 D N 0.748 121.165 120.400 0.029 0.000 2.349 139 D HA 0.254 4.894 4.640 0.000 0.000 0.214 139 D C -0.204 176.128 176.300 0.054 0.000 1.063 139 D CA 0.263 54.287 54.000 0.041 0.000 0.847 139 D CB 0.171 40.991 40.800 0.034 0.000 0.933 139 D HN 0.376 nan 8.370 nan 0.000 0.513 140 K N 0.768 121.196 120.400 0.047 0.000 2.218 140 K HA 0.370 4.690 4.320 0.000 0.000 0.276 140 K C 0.372 177.024 176.600 0.088 0.000 1.022 140 K CA -0.134 56.186 56.287 0.056 0.000 0.946 140 K CB 1.405 33.923 32.500 0.031 0.000 1.000 140 K HN -0.047 nan 8.250 nan 0.000 0.468 141 S N -0.263 115.518 115.700 0.135 0.000 2.607 141 S HA 0.564 5.035 4.470 0.000 0.000 0.273 141 S C -0.988 173.770 174.600 0.264 0.000 1.148 141 S CA -0.960 57.357 58.200 0.194 0.000 0.833 141 S CB 1.622 64.977 63.200 0.257 0.000 1.130 141 S HN 0.227 nan 8.310 nan 0.000 0.470 142 V N 0.629 120.709 119.914 0.275 0.000 2.656 142 V HA 0.489 4.609 4.120 0.000 0.000 0.307 142 V C -0.709 175.604 176.094 0.365 0.000 1.051 142 V CA -0.641 61.861 62.300 0.337 0.000 0.893 142 V CB 1.649 33.597 31.823 0.208 0.000 0.999 142 V HN 1.199 nan 8.190 nan 0.000 0.426 143 c N 5.815 124.691 118.600 0.461 0.000 2.255 143 c HA 0.605 5.175 4.570 0.000 0.000 0.326 143 c C -0.039 174.295 174.090 0.406 0.000 1.258 143 c CA -0.619 55.953 56.329 0.406 0.000 1.676 143 c CB 0.301 43.090 42.510 0.464 0.000 2.314 143 c HN 0.675 nan 8.230 nan 0.000 0.509 144 L N 4.409 125.816 121.223 0.305 0.000 2.272 144 L HA 0.566 4.906 4.340 0.000 0.000 0.289 144 L C -0.878 176.124 176.870 0.220 0.000 1.032 144 L CA -0.205 54.809 54.840 0.289 0.000 0.810 144 L CB 0.314 42.543 42.059 0.284 0.000 1.205 144 L HN 0.699 nan 8.230 nan 0.000 0.422 145 F N 5.030 124.980 119.950 -0.000 0.000 2.325 145 F HA 0.395 4.922 4.527 0.000 0.000 0.369 145 F C 0.287 176.069 175.800 -0.030 0.000 1.095 145 F CA -0.845 57.039 58.000 -0.194 0.000 1.082 145 F CB 1.082 39.801 39.000 -0.468 0.000 1.289 145 F HN 0.665 nan 8.300 nan 0.000 0.462 146 T N 0.777 115.567 114.554 0.394 0.000 2.909 146 T HA 0.185 4.535 4.350 0.000 0.000 0.289 146 T C 0.004 174.865 174.700 0.268 0.000 1.005 146 T CA -0.577 61.701 62.100 0.296 0.000 1.084 146 T CB 1.215 70.252 68.868 0.281 0.000 0.975 146 T HN 0.619 nan 8.240 nan 0.000 0.509 147 D N 0.526 121.028 120.400 0.169 0.000 2.701 147 D HA -0.213 4.427 4.640 0.000 0.000 0.235 147 D C 0.416 176.651 176.300 -0.108 0.000 1.155 147 D CA 1.065 55.093 54.000 0.047 0.000 0.649 147 D CB -1.697 39.135 40.800 0.054 0.000 1.050 147 D HN 0.797 nan 8.370 nan 0.000 0.425 148 F N 0.098 119.777 119.950 -0.452 0.000 2.451 148 F HA -0.074 4.453 4.527 0.000 0.000 0.299 148 F C 1.388 176.828 175.800 -0.599 0.000 1.101 148 F CA 0.945 58.262 58.000 -1.138 0.000 1.436 148 F CB 0.036 38.103 39.000 -1.555 0.000 1.074 148 F HN -0.068 nan 8.300 nan 0.000 0.553 149 D N -0.125 119.621 120.400 -1.091 0.000 2.462 149 D HA 0.042 4.682 4.640 0.000 0.000 0.221 149 D C 1.463 177.611 176.300 -0.254 0.000 1.173 149 D CA 0.531 54.024 54.000 -0.845 0.000 0.831 149 D CB -0.732 39.304 40.800 -1.272 0.000 1.001 149 D HN 0.350 nan 8.370 nan 0.000 0.499 150 S N -1.443 114.122 115.700 -0.226 0.000 2.515 150 S HA 0.039 4.509 4.470 0.000 0.000 0.231 150 S C 1.042 175.513 174.600 -0.216 0.000 0.987 150 S CA 0.577 58.666 58.200 -0.185 0.000 0.936 150 S CB 0.152 63.275 63.200 -0.128 0.000 0.766 150 S HN 0.378 nan 8.310 nan 0.000 0.528 151 Q N -1.585 118.122 119.800 -0.155 0.000 4.332 151 Q HA 0.262 4.602 4.340 0.000 0.000 0.327 151 Q C -0.569 175.390 176.000 -0.068 0.000 0.730 151 Q CA 0.529 56.256 55.803 -0.126 0.000 1.037 151 Q CB -0.808 27.837 28.738 -0.155 0.000 0.987 151 Q HN 0.587 nan 8.270 nan 0.000 0.588 158 K N 0.994 121.441 120.400 0.079 0.000 2.149 158 K HA 0.372 4.693 4.320 0.000 0.000 0.245 158 K C -0.206 176.467 176.600 0.123 0.000 1.024 158 K CA -0.350 55.994 56.287 0.094 0.000 0.899 158 K CB 0.081 32.637 32.500 0.092 0.000 1.038 158 K HN 0.432 nan 8.250 nan 0.000 0.496 159 D N 0.606 121.100 120.400 0.157 0.000 2.117 159 D HA -0.148 4.492 4.640 0.000 0.000 0.197 159 D C 1.879 178.367 176.300 0.313 0.000 0.987 159 D CA 1.943 56.089 54.000 0.243 0.000 0.829 159 D CB -0.336 40.670 40.800 0.344 0.000 0.961 159 D HN 0.674 nan 8.370 nan 0.000 0.460 160 S N 0.078 115.941 115.700 0.272 0.000 2.555 160 S HA -0.082 4.388 4.470 0.000 0.000 0.230 160 S C 1.180 175.960 174.600 0.300 0.000 0.978 160 S CA 0.443 58.842 58.200 0.333 0.000 0.934 160 S CB 0.043 63.415 63.200 0.286 0.000 0.766 160 S HN 0.014 nan 8.310 nan 0.000 0.533 161 D N 2.074 122.599 120.400 0.207 0.000 2.348 161 D HA -0.026 4.615 4.640 0.000 0.000 0.216 161 D C 2.117 178.526 176.300 0.181 0.000 0.970 161 D CA 0.940 55.046 54.000 0.176 0.000 0.889 161 D CB -0.197 40.680 40.800 0.129 0.000 0.912 161 D HN 0.533 nan 8.370 nan 0.000 0.524 162 V N -1.589 118.417 119.914 0.154 0.000 2.688 162 V HA -0.178 3.942 4.120 0.000 0.000 0.256 162 V C 0.751 177.010 176.094 0.274 0.000 1.084 162 V CA 0.915 63.306 62.300 0.153 0.000 1.103 162 V CB -1.396 30.437 31.823 0.016 0.000 0.688 162 V HN 0.022 nan 8.190 nan 0.000 0.480 163 Y N 0.088 120.574 120.300 0.309 0.000 2.308 163 Y HA 0.569 5.120 4.550 0.000 0.000 0.329 163 Y C 0.677 176.642 175.900 0.108 0.000 1.111 163 Y CA -1.248 56.976 58.100 0.206 0.000 1.179 163 Y CB 0.955 39.477 38.460 0.103 0.000 1.201 163 Y HN -0.018 nan 8.280 nan 0.000 0.483 164 I N 2.893 123.597 120.570 0.223 0.000 2.533 164 I HA -0.022 4.148 4.170 0.000 0.000 0.284 164 I C 0.857 177.021 176.117 0.078 0.000 1.109 164 I CA 0.540 61.911 61.300 0.117 0.000 1.412 164 I CB 0.805 38.839 38.000 0.056 0.000 1.396 164 I HN 0.785 nan 8.210 nan 0.000 0.543 165 T N 3.558 118.146 114.554 0.057 0.000 3.085 165 T HA 0.066 4.416 4.350 0.000 0.000 0.264 165 T C 0.224 174.917 174.700 -0.011 0.000 1.019 165 T CA -0.378 61.725 62.100 0.006 0.000 0.910 165 T CB -0.174 68.710 68.868 0.026 0.000 1.059 165 T HN 0.499 nan 8.240 nan 0.000 0.542 166 D N 2.233 122.633 120.400 0.001 0.000 2.667 166 D HA 0.280 4.920 4.640 0.000 0.000 0.226 166 D C 1.186 177.469 176.300 -0.029 0.000 1.137 166 D CA 1.276 55.272 54.000 -0.007 0.000 0.855 166 D CB 0.244 41.045 40.800 0.001 0.000 1.194 166 D HN 0.390 nan 8.370 nan 0.000 0.492 167 A N 2.083 124.884 122.820 -0.032 0.000 5.135 167 A HA -0.317 4.003 4.320 0.000 0.000 0.292 167 A C 1.876 179.448 177.584 -0.020 0.000 2.079 167 A CA 1.540 53.565 52.037 -0.021 0.000 0.716 167 A CB -1.923 17.072 19.000 -0.009 0.000 1.208 167 A HN 0.567 nan 8.150 nan 0.000 0.351 168 T N 1.014 115.563 114.554 -0.008 0.000 3.007 168 T HA 0.092 4.443 4.350 0.000 0.000 0.270 168 T C 1.772 176.478 174.700 0.009 0.000 1.107 168 T CA 1.823 63.923 62.100 -0.000 0.000 1.118 168 T CB -0.599 68.272 68.868 0.005 0.000 0.889 168 T HN 1.112 nan 8.240 nan 0.000 0.506 169 V N 0.569 120.487 119.914 0.006 0.000 2.626 169 V HA 0.026 4.146 4.120 0.000 0.000 0.252 169 V C 1.322 177.440 176.094 0.039 0.000 1.067 169 V CA 0.461 62.787 62.300 0.043 0.000 1.081 169 V CB -1.153 30.688 31.823 0.029 0.000 0.686 169 V HN 0.535 nan 8.190 nan 0.000 0.468 170 L N 2.233 123.432 121.223 -0.040 0.000 3.823 170 L HA -0.198 4.142 4.340 0.000 0.000 0.525 170 L C -0.178 176.550 176.870 -0.236 0.000 1.247 170 L CA 0.751 55.528 54.840 -0.104 0.000 0.776 170 L CB -1.633 40.388 42.059 -0.064 0.000 1.443 170 L HN 0.859 nan 8.230 nan 0.000 0.831 171 D N 0.305 120.538 120.400 -0.278 0.000 2.610 171 D HA 0.694 5.334 4.640 0.000 0.000 0.271 171 D C -0.542 175.438 176.300 -0.533 0.000 1.174 171 D CA -0.845 52.873 54.000 -0.469 0.000 0.949 171 D CB 1.404 41.950 40.800 -0.424 0.000 1.430 171 D HN 0.101 nan 8.370 nan 0.000 0.467 172 M N -0.478 118.600 119.600 -0.870 0.000 2.602 172 M HA 0.634 5.114 4.480 0.000 0.000 0.312 172 M C -1.404 174.183 176.300 -1.190 0.000 1.181 172 M CA -0.211 54.431 55.300 -1.097 0.000 0.910 172 M CB 2.024 33.721 32.600 -1.505 0.000 1.723 172 M HN 0.433 nan 8.290 nan 0.000 0.459 173 R N 1.617 121.574 120.500 -0.906 0.000 2.574 173 R HA 0.728 5.068 4.340 0.000 0.000 0.288 173 R C -1.640 174.418 176.300 -0.404 0.000 1.004 173 R CA -0.790 54.874 56.100 -0.727 0.000 0.895 173 R CB 2.346 31.930 30.300 -1.193 0.000 1.191 173 R HN 0.665 nan 8.270 nan 0.000 0.444 174 S N 3.312 119.000 115.700 -0.020 0.000 2.603 174 S HA 0.516 4.986 4.470 0.000 0.000 0.274 174 S C -1.074 173.669 174.600 0.238 0.000 1.168 174 S CA -0.719 57.575 58.200 0.157 0.000 0.963 174 S CB 0.857 64.246 63.200 0.314 0.000 1.078 174 S HN 0.487 nan 8.310 nan 0.000 0.477 175 M N 3.097 122.815 119.600 0.196 0.000 2.423 175 M HA 0.453 4.933 4.480 0.000 0.000 0.335 175 M C -1.060 175.333 176.300 0.155 0.000 1.177 175 M CA -0.715 54.646 55.300 0.102 0.000 1.038 175 M CB 1.447 34.121 32.600 0.124 0.000 1.641 175 M HN 0.549 nan 8.290 nan 0.000 0.455 176 D N 2.135 122.612 120.400 0.128 0.000 2.438 176 D HA 0.196 4.836 4.640 0.000 0.000 0.257 176 D C 0.271 176.678 176.300 0.179 0.000 1.148 176 D CA -0.509 53.559 54.000 0.113 0.000 0.902 176 D CB 0.487 41.315 40.800 0.048 0.000 1.062 176 D HN 0.494 nan 8.370 nan 0.000 0.518 177 F N 2.661 122.746 119.950 0.226 0.000 2.269 177 F HA 0.064 4.591 4.527 0.000 0.000 0.301 177 F C 1.511 177.447 175.800 0.226 0.000 1.082 177 F CA 0.692 58.867 58.000 0.292 0.000 1.360 177 F CB -0.228 38.812 39.000 0.066 0.000 1.041 177 F HN 0.102 nan 8.300 nan 0.000 0.512 178 K N 0.586 120.558 120.400 -0.713 0.000 2.211 178 K HA -0.050 4.270 4.320 0.000 0.000 0.203 178 K C 1.667 178.191 176.600 -0.127 0.000 1.050 178 K CA 1.407 57.376 56.287 -0.531 0.000 0.945 178 K CB -0.223 31.919 32.500 -0.596 0.000 0.732 178 K HN 0.484 nan 8.250 nan 0.000 0.451 179 S N -0.879 114.798 115.700 -0.038 0.000 2.629 179 S HA 0.147 4.617 4.470 0.000 0.000 0.236 179 S C -0.146 174.523 174.600 0.116 0.000 1.010 179 S CA -0.540 57.685 58.200 0.041 0.000 0.981 179 S CB -0.201 63.018 63.200 0.032 0.000 0.919 179 S HN 0.297 nan 8.310 nan 0.000 0.514 180 N N 1.608 120.408 118.700 0.166 0.000 2.721 180 N HA -0.171 4.569 4.740 0.000 0.000 0.249 180 N C -0.397 175.338 175.510 0.374 0.000 1.072 180 N CA 0.723 53.871 53.050 0.164 0.000 0.710 180 N CB -1.338 37.173 38.487 0.039 0.000 0.993 180 N HN 0.790 nan 8.380 nan 0.000 0.547 181 S N -1.436 114.501 115.700 0.395 0.000 2.634 181 S HA 0.930 5.400 4.470 0.000 0.000 0.296 181 S C -0.497 174.028 174.600 -0.125 0.000 1.104 181 S CA -0.287 58.056 58.200 0.238 0.000 0.920 181 S CB 3.049 66.347 63.200 0.164 0.000 1.111 181 S HN 0.424 nan 8.310 nan 0.000 0.493 182 A N 0.572 123.237 122.820 -0.258 0.000 2.539 182 A HA 0.888 5.208 4.320 0.000 0.000 0.296 182 A C -0.506 177.168 177.584 0.151 0.000 1.073 182 A CA -0.526 51.350 52.037 -0.268 0.000 0.700 182 A CB 1.426 19.928 19.000 -0.830 0.000 1.296 182 A HN 2.049 nan 8.150 nan 0.000 0.405 183 V N -2.185 117.928 119.914 0.332 0.000 3.001 183 V HA 1.024 5.144 4.120 0.000 0.000 0.314 183 V C -0.147 176.289 176.094 0.570 0.000 1.099 183 V CA -0.351 62.233 62.300 0.474 0.000 0.989 183 V CB 1.299 33.384 31.823 0.436 0.000 1.040 183 V HN 2.253 nan 8.190 nan 0.000 0.434 184 A N 2.548 125.703 122.820 0.559 0.000 2.475 184 A HA 1.014 5.334 4.320 0.000 0.000 0.301 184 A C -1.275 176.564 177.584 0.425 0.000 1.059 184 A CA -0.482 51.751 52.037 0.326 0.000 0.710 184 A CB 1.630 20.787 19.000 0.261 0.000 1.288 184 A HN 2.074 nan 8.150 nan 0.000 0.408 185 W N 0.449 121.740 121.300 -0.016 0.000 3.083 185 W HA 0.840 5.500 4.660 0.000 0.000 0.333 185 W C -0.576 175.642 176.519 -0.503 0.000 1.217 185 W CA -0.647 56.606 57.345 -0.154 0.000 1.170 185 W CB 1.220 30.647 29.460 -0.054 0.000 1.437 185 W HN 0.949 nan 8.180 nan 0.000 0.557 186 S N -0.130 115.353 115.700 -0.362 0.000 2.579 186 S HA 0.366 4.837 4.470 0.000 0.000 0.272 186 S C -0.660 173.852 174.600 -0.146 0.000 1.141 186 S CA -0.676 57.198 58.200 -0.544 0.000 0.843 186 S CB 1.005 63.396 63.200 -1.348 0.000 1.122 186 S HN 0.630 nan 8.310 nan 0.000 0.468 187 N N 1.252 119.896 118.700 -0.095 0.000 2.238 187 N HA 0.301 5.041 4.740 0.000 0.000 0.222 187 N C -0.915 174.589 175.510 -0.010 0.000 1.133 187 N CA -0.440 52.599 53.050 -0.018 0.000 0.854 187 N CB 0.243 38.733 38.487 0.006 0.000 1.041 187 N HN 0.133 nan 8.380 nan 0.000 0.510 188 K N 0.404 120.791 120.400 -0.023 0.000 2.234 188 K HA 0.229 4.549 4.320 0.000 0.000 0.277 188 K C 0.831 177.487 176.600 0.094 0.000 1.038 188 K CA -0.455 55.851 56.287 0.031 0.000 0.888 188 K CB 1.130 33.650 32.500 0.033 0.000 1.091 188 K HN 0.206 nan 8.250 nan 0.000 0.467 189 S N 1.207 116.953 115.700 0.077 0.000 2.442 189 S HA -0.168 4.302 4.470 0.000 0.000 0.236 189 S C 1.057 175.718 174.600 0.103 0.000 1.007 189 S CA 1.218 59.470 58.200 0.086 0.000 0.965 189 S CB -0.269 62.964 63.200 0.056 0.000 0.773 189 S HN 0.725 nan 8.310 nan 0.000 0.504 190 D N 0.125 120.588 120.400 0.104 0.000 2.325 190 D HA 0.088 4.728 4.640 0.000 0.000 0.225 190 D C -0.043 176.341 176.300 0.140 0.000 1.096 190 D CA -0.791 53.265 54.000 0.094 0.000 0.844 190 D CB -0.813 40.023 40.800 0.061 0.000 0.925 190 D HN 0.365 nan 8.370 nan 0.000 0.513 191 F N 2.001 121.960 119.950 0.015 0.000 2.538 191 F HA 0.417 4.944 4.527 0.000 0.000 0.371 191 F C -0.117 175.698 175.800 0.023 0.000 1.087 191 F CA -0.935 57.074 58.000 0.015 0.000 1.250 191 F CB 0.628 39.644 39.000 0.027 0.000 1.110 191 F HN 0.078 nan 8.300 nan 0.000 0.570 192 A N 5.408 127.929 122.820 -0.499 0.000 2.374 192 A HA 0.430 4.750 4.320 0.000 0.000 0.305 192 A C 0.341 177.580 177.584 -0.575 0.000 1.053 192 A CA -0.639 51.166 52.037 -0.388 0.000 0.726 192 A CB 0.500 19.385 19.000 -0.192 0.000 1.229 192 A HN 0.968 nan 8.150 nan 0.000 0.431 193 c N 1.510 119.890 118.600 -0.367 0.000 2.419 193 c HA -0.022 4.548 4.570 0.000 0.000 0.281 193 c C 2.958 177.067 174.090 0.030 0.000 1.336 193 c CA 1.457 57.676 56.329 -0.183 0.000 1.770 193 c CB -1.403 41.159 42.510 0.087 0.000 1.929 193 c HN 0.956 nan 8.230 nan 0.000 0.509 194 A N 1.317 124.098 122.820 -0.065 0.000 2.070 194 A HA -0.158 4.163 4.320 0.000 0.000 0.220 194 A C 1.783 179.306 177.584 -0.101 0.000 1.159 194 A CA 1.598 53.532 52.037 -0.171 0.000 0.656 194 A CB -0.413 18.346 19.000 -0.400 0.000 0.800 194 A HN 0.694 nan 8.150 nan 0.000 0.453 195 N N -0.333 118.274 118.700 -0.154 0.000 2.412 195 N HA 0.135 4.876 4.740 0.000 0.000 0.184 195 N C 1.402 176.842 175.510 -0.117 0.000 1.101 195 N CA 0.924 53.905 53.050 -0.114 0.000 0.881 195 N CB 0.035 38.459 38.487 -0.105 0.000 0.969 195 N HN 0.476 nan 8.380 nan 0.000 0.459 196 A N -0.263 122.408 122.820 -0.247 0.000 2.132 196 A HA 0.233 4.553 4.320 0.000 0.000 0.213 196 A C 0.069 177.320 177.584 -0.554 0.000 1.154 196 A CA 0.416 52.203 52.037 -0.416 0.000 0.753 196 A CB 0.076 18.669 19.000 -0.679 0.000 0.826 196 A HN 0.048 nan 8.150 nan 0.000 0.469 197 F N -0.720 119.325 119.950 0.159 0.000 2.546 197 F HA 0.402 4.929 4.527 0.000 0.000 0.320 197 F C 0.051 175.939 175.800 0.147 0.000 1.076 197 F CA -1.852 56.264 58.000 0.193 0.000 0.928 197 F CB 1.006 40.163 39.000 0.263 0.000 1.189 197 F HN -0.045 nan 8.300 nan 0.000 0.465 198 N N 2.446 121.351 118.700 0.343 0.000 2.448 198 N HA 0.039 4.779 4.740 0.000 0.000 0.250 198 N C 0.550 176.189 175.510 0.216 0.000 1.136 198 N CA 0.277 53.457 53.050 0.216 0.000 0.953 198 N CB -0.059 38.536 38.487 0.180 0.000 1.251 198 N HN 0.562 nan 8.380 nan 0.000 0.502 199 N N 1.414 120.212 118.700 0.163 0.000 2.453 199 N HA -0.091 4.649 4.740 0.000 0.000 0.183 199 N C 0.727 176.304 175.510 0.112 0.000 1.041 199 N CA 0.630 53.765 53.050 0.141 0.000 0.900 199 N CB 0.270 38.784 38.487 0.045 0.000 0.961 199 N HN 0.444 nan 8.380 nan 0.000 0.443 200 S N 1.159 116.916 115.700 0.094 0.000 2.423 200 S HA -0.016 4.454 4.470 0.000 0.000 0.231 200 S C 2.016 176.665 174.600 0.082 0.000 1.014 200 S CA 0.620 58.864 58.200 0.074 0.000 0.965 200 S CB 0.028 63.265 63.200 0.061 0.000 0.785 200 S HN 0.525 nan 8.310 nan 0.000 0.495 201 I N -0.809 119.825 120.570 0.106 0.000 4.312 201 I HA 0.305 4.475 4.170 0.000 0.000 0.324 201 I C 0.538 176.716 176.117 0.102 0.000 1.298 201 I CA -0.510 60.847 61.300 0.094 0.000 1.231 201 I CB -0.056 37.998 38.000 0.091 0.000 1.152 201 I HN 0.078 nan 8.210 nan 0.000 0.421 202 I N 1.796 122.457 120.570 0.153 0.000 3.246 202 I HA 0.394 4.564 4.170 0.000 0.000 0.280 202 I C -2.420 173.776 176.117 0.131 0.000 1.239 202 I CA -2.018 59.387 61.300 0.174 0.000 1.336 202 I CB -1.333 36.885 38.000 0.364 0.000 1.383 202 I HN -0.112 nan 8.210 nan 0.000 0.617 203 P HA -0.001 nan 4.420 nan 0.000 0.265 203 P C 0.381 177.733 177.300 0.088 0.000 1.187 203 P CA 0.400 63.538 63.100 0.062 0.000 0.766 203 P CB 0.410 32.133 31.700 0.038 0.000 0.820 204 E N 2.036 122.268 120.200 0.054 0.000 2.204 204 E HA -0.168 4.182 4.350 0.000 0.000 0.194 204 E C 0.285 176.926 176.600 0.069 0.000 0.989 204 E CA 1.453 57.888 56.400 0.059 0.000 0.824 204 E CB -0.262 29.458 29.700 0.033 0.000 0.756 204 E HN 0.343 nan 8.360 nan 0.000 0.477 205 D N 0.714 121.148 120.400 0.056 0.000 2.738 205 D HA 0.058 4.698 4.640 0.000 0.000 0.246 205 D C -0.616 175.733 176.300 0.081 0.000 1.270 205 D CA 0.057 54.093 54.000 0.060 0.000 0.833 205 D CB 0.375 41.190 40.800 0.024 0.000 1.040 205 D HN 0.035 nan 8.370 nan 0.000 0.487 206 T N 1.376 115.990 114.554 0.101 0.000 2.871 206 T HA -0.051 4.299 4.350 0.000 0.000 0.296 206 T C 0.060 174.788 174.700 0.047 0.000 0.998 206 T CA 0.060 62.173 62.100 0.023 0.000 1.162 206 T CB 0.268 69.115 68.868 -0.035 0.000 0.947 206 T HN 0.014 nan 8.240 nan 0.000 0.536 207 F N 4.409 124.194 119.950 -0.275 0.000 2.411 207 F HA 0.484 5.011 4.527 0.000 0.000 0.350 207 F C -0.850 174.684 175.800 -0.443 0.000 1.114 207 F CA -2.061 55.808 58.000 -0.218 0.000 1.135 207 F CB 0.145 39.035 39.000 -0.183 0.000 1.120 207 F HN 0.476 nan 8.300 nan 0.000 0.495 208 F N 7.314 126.957 119.950 -0.511 0.000 2.449 208 F HA 0.330 4.857 4.527 0.000 0.000 0.344 208 F C -1.927 173.479 175.800 -0.657 0.000 1.180 208 F CA -1.861 55.804 58.000 -0.559 0.000 1.209 208 F CB 0.049 38.864 39.000 -0.308 0.000 1.440 208 F HN 0.331 nan 8.300 nan 0.000 0.526 209 P HA 0.194 nan 4.420 nan 0.000 0.271 209 P C -0.383 176.799 177.300 -0.196 0.000 1.216 209 P CA 0.065 62.822 63.100 -0.572 0.000 0.776 209 P CB 1.582 32.942 31.700 -0.566 0.000 0.881 210 S N 0.000 115.647 115.700 -0.088 0.000 2.498 210 S HA 0.000 4.470 4.470 0.000 0.000 0.327 210 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 210 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517