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 3d3n_1_B DATA FIRST_RESID 2 DATA SEQUENCE QVEQRTLNTA AHPFQITAYW LDQISDFEXA VDYPIXIICP GGGFTYHSGR DATA SEQUENCE EEAPIATRXX AAGXHTVVLN YQLIVGDQSV YPWALQQLGA TIDWITTQAS DATA SEQUENCE AHHVDCQRII LAGFSAGGHV VATYNGVATQ PELRTRYHLD HYQGQHAAII DATA SEQUENCE LGYPVIDLTA GFPTTSAARN QITTDARLWA AQRLVTPASK PAFVWQTATD DATA SEQUENCE ESVPPINSLK YVQAXLQHQV ATAYHLFGSG IHXXXXXXXX XXXXXXXXYL DATA SEQUENCE NDXXAIWPQL ALRWLQEQGL LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.108 176.000 0.180 0.000 1.003 2 Q CA 0.000 55.942 55.803 0.232 0.000 1.022 2 Q CB 0.000 28.919 28.738 0.302 0.000 1.108 3 V N 1.213 121.185 119.914 0.097 0.000 2.581 3 V HA 0.572 4.690 4.120 -0.004 0.000 0.303 3 V C -0.400 175.652 176.094 -0.070 0.000 1.041 3 V CA -0.512 61.737 62.300 -0.085 0.000 0.907 3 V CB 1.857 33.653 31.823 -0.046 0.000 0.994 3 V HN 0.712 nan 8.190 nan 0.000 0.442 4 E N 2.512 122.590 120.200 -0.203 0.000 2.263 4 E HA 0.396 4.743 4.350 -0.004 0.000 0.268 4 E C -1.439 175.063 176.600 -0.163 0.000 0.884 4 E CA -0.729 55.633 56.400 -0.063 0.000 0.766 4 E CB 1.714 31.506 29.700 0.154 0.000 1.196 4 E HN 0.627 nan 8.360 nan 0.000 0.416 5 Q N 3.188 122.921 119.800 -0.112 0.000 2.245 5 Q HA 0.532 4.870 4.340 -0.004 0.000 0.256 5 Q C -0.429 175.484 176.000 -0.145 0.000 0.942 5 Q CA -0.602 55.111 55.803 -0.151 0.000 0.896 5 Q CB 1.917 30.588 28.738 -0.111 0.000 1.272 5 Q HN 0.413 nan 8.270 nan 0.000 0.442 6 R N 0.693 121.056 120.500 -0.228 0.000 2.680 6 R HA 0.497 4.835 4.340 -0.004 0.000 0.269 6 R C -1.045 175.052 176.300 -0.337 0.000 1.026 6 R CA -0.591 55.347 56.100 -0.270 0.000 0.889 6 R CB 1.907 31.974 30.300 -0.388 0.000 1.241 6 R HN 0.457 nan 8.270 nan 0.000 0.463 7 T N 3.083 117.446 114.554 -0.317 0.000 2.912 7 T HA 0.456 4.804 4.350 -0.004 0.000 0.326 7 T C 0.306 174.735 174.700 -0.451 0.000 1.080 7 T CA -0.450 61.432 62.100 -0.364 0.000 1.000 7 T CB 0.408 69.138 68.868 -0.229 0.000 1.008 7 T HN 0.192 nan 8.240 nan 0.000 0.473 8 L N 2.966 123.728 121.223 -0.767 0.000 2.454 8 L HA 0.633 4.971 4.340 -0.004 0.000 0.256 8 L C 0.414 176.902 176.870 -0.636 0.000 1.136 8 L CA -0.970 53.426 54.840 -0.740 0.000 0.804 8 L CB 0.747 42.255 42.059 -0.918 0.000 1.181 8 L HN 0.439 nan 8.230 nan 0.000 0.469 9 N N -0.731 117.840 118.700 -0.215 0.000 2.235 9 N HA 0.585 5.323 4.740 -0.004 0.000 0.293 9 N C -1.350 174.303 175.510 0.238 0.000 1.083 9 N CA -0.249 52.818 53.050 0.027 0.000 0.801 9 N CB 2.231 40.721 38.487 0.005 0.000 1.559 9 N HN 0.606 nan 8.380 nan 0.000 0.472 10 T N 1.356 116.120 114.554 0.351 0.000 2.977 10 T HA 0.546 4.894 4.350 -0.004 0.000 0.345 10 T C -0.779 174.142 174.700 0.368 0.000 1.562 10 T CA 0.275 62.609 62.100 0.391 0.000 1.090 10 T CB 0.522 69.687 68.868 0.494 0.000 1.383 10 T HN 1.152 nan 8.240 nan 0.000 0.484 11 A N 2.072 125.107 122.820 0.359 0.000 2.774 11 A HA 0.091 4.409 4.320 -0.004 0.000 0.290 11 A C 1.536 179.281 177.584 0.267 0.000 1.484 11 A CA 2.191 54.442 52.037 0.355 0.000 0.863 11 A CB -2.401 16.913 19.000 0.523 0.000 0.989 11 A HN 2.732 nan 8.150 nan 0.000 0.554 12 A N -3.187 119.728 122.820 0.159 0.000 2.861 12 A HA -0.232 4.086 4.320 -0.004 0.000 0.261 12 A C 0.176 177.660 177.584 -0.166 0.000 1.351 12 A CA 2.141 54.177 52.037 -0.001 0.000 0.904 12 A CB -2.500 16.463 19.000 -0.062 0.000 1.076 12 A HN 2.006 nan 8.150 nan 0.000 0.729 13 H N -0.613 118.414 119.070 -0.072 0.000 2.645 13 H HA 0.459 5.013 4.556 -0.003 0.000 0.257 13 H C -2.708 172.694 175.328 0.124 0.000 1.269 13 H CA -1.640 54.352 56.048 -0.092 0.000 1.409 13 H CB 0.502 30.126 29.762 -0.229 0.000 1.434 13 H HN 0.267 nan 8.280 nan 0.000 0.505 14 P HA -0.004 nan 4.420 nan 0.000 0.266 14 P C -0.816 176.624 177.300 0.234 0.000 1.193 14 P CA 0.222 63.387 63.100 0.108 0.000 0.770 14 P CB 0.485 32.173 31.700 -0.020 0.000 0.836 15 F N -1.294 118.653 119.950 -0.005 0.000 2.686 15 F HA 0.595 5.120 4.527 -0.003 0.000 0.311 15 F C -1.158 174.595 175.800 -0.079 0.000 1.128 15 F CA -1.189 56.802 58.000 -0.015 0.000 0.946 15 F CB 1.185 40.194 39.000 0.015 0.000 1.336 15 F HN 0.180 nan 8.300 nan 0.000 0.457 16 Q N 2.156 121.925 119.800 -0.051 0.000 2.348 16 Q HA 0.840 5.178 4.340 -0.004 0.000 0.271 16 Q C -0.982 174.937 176.000 -0.136 0.000 1.067 16 Q CA -1.144 54.541 55.803 -0.196 0.000 0.839 16 Q CB 3.349 31.999 28.738 -0.146 0.000 1.354 16 Q HN 0.783 nan 8.270 nan 0.000 0.447 17 I N -2.874 117.554 120.570 -0.236 0.000 3.074 17 I HA 0.748 4.916 4.170 -0.004 0.000 0.310 17 I C -0.964 174.991 176.117 -0.270 0.000 1.153 17 I CA -0.762 60.409 61.300 -0.214 0.000 0.993 17 I CB 2.818 40.665 38.000 -0.255 0.000 1.237 17 I HN 0.331 nan 8.210 nan 0.000 0.443 18 T N 2.329 116.723 114.554 -0.266 0.000 2.921 18 T HA 0.765 5.113 4.350 -0.004 0.000 0.297 18 T C -0.798 173.596 174.700 -0.509 0.000 1.013 18 T CA -0.538 61.333 62.100 -0.381 0.000 0.990 18 T CB 1.686 70.352 68.868 -0.337 0.000 1.023 18 T HN 0.901 nan 8.240 nan 0.000 0.447 19 A N 2.672 125.080 122.820 -0.686 0.000 2.331 19 A HA 0.765 5.083 4.320 -0.004 0.000 0.320 19 A C -1.593 175.325 177.584 -1.110 0.000 1.138 19 A CA -0.617 50.885 52.037 -0.893 0.000 0.790 19 A CB 0.645 19.041 19.000 -1.006 0.000 1.206 19 A HN 0.833 nan 8.150 nan 0.000 0.470 20 Y N 0.975 120.920 120.300 -0.593 0.000 2.575 20 Y HA 0.326 4.873 4.550 -0.004 0.000 0.326 20 Y C -0.751 175.020 175.900 -0.215 0.000 0.979 20 Y CA -0.340 57.574 58.100 -0.309 0.000 1.286 20 Y CB 0.789 39.167 38.460 -0.137 0.000 1.093 20 Y HN 0.710 nan 8.280 nan 0.000 0.501 21 W N 5.191 126.568 121.300 0.129 0.000 2.388 21 W HA 0.383 5.040 4.660 -0.004 0.000 0.308 21 W C -0.149 176.553 176.519 0.304 0.000 1.263 21 W CA -0.790 56.650 57.345 0.158 0.000 1.286 21 W CB 0.498 29.893 29.460 -0.109 0.000 1.294 21 W HN 0.317 nan 8.180 nan 0.000 0.493 22 L N 4.685 126.352 121.223 0.739 0.000 2.485 22 L HA 0.053 4.391 4.340 -0.004 0.000 0.275 22 L C 0.341 177.418 176.870 0.345 0.000 1.207 22 L CA 0.871 55.888 54.840 0.293 0.000 0.855 22 L CB 0.126 42.094 42.059 -0.150 0.000 1.114 22 L HN 0.329 nan 8.230 nan 0.000 0.485 23 D N 2.797 123.313 120.400 0.194 0.000 2.229 23 D HA 0.192 4.830 4.640 -0.004 0.000 0.249 23 D C -0.241 176.158 176.300 0.166 0.000 1.027 23 D CA -0.406 53.720 54.000 0.210 0.000 0.923 23 D CB 1.022 41.913 40.800 0.152 0.000 1.174 23 D HN 0.451 nan 8.370 nan 0.000 0.443 24 Q N 1.134 121.063 119.800 0.215 0.000 2.454 24 Q HA 0.079 4.417 4.340 -0.004 0.000 0.247 24 Q C 1.432 177.504 176.000 0.120 0.000 1.028 24 Q CA -0.355 55.565 55.803 0.194 0.000 0.910 24 Q CB 1.138 29.946 28.738 0.116 0.000 1.276 24 Q HN 0.404 nan 8.270 nan 0.000 0.489 25 I N 0.019 120.661 120.570 0.120 0.000 2.055 25 I HA -0.157 4.011 4.170 -0.004 0.000 0.228 25 I C 1.185 177.348 176.117 0.076 0.000 1.050 25 I CA 1.219 62.568 61.300 0.081 0.000 1.326 25 I CB -0.964 37.087 38.000 0.086 0.000 1.077 25 I HN 0.435 nan 8.210 nan 0.000 0.392 26 S N 0.285 116.032 115.700 0.078 0.000 2.442 26 S HA 0.175 4.643 4.470 -0.004 0.000 0.297 26 S C 0.371 175.025 174.600 0.090 0.000 1.131 26 S CA -0.577 57.678 58.200 0.092 0.000 1.092 26 S CB 1.010 64.277 63.200 0.112 0.000 0.998 26 S HN 0.144 nan 8.310 nan 0.000 0.478 27 D N 2.857 123.321 120.400 0.106 0.000 2.310 27 D HA 0.019 4.657 4.640 -0.004 0.000 0.212 27 D C 0.973 177.336 176.300 0.104 0.000 0.965 27 D CA 0.854 54.910 54.000 0.093 0.000 0.879 27 D CB -0.037 40.824 40.800 0.100 0.000 0.921 27 D HN 0.627 nan 8.370 nan 0.000 0.510 28 F N 1.100 121.054 119.950 0.008 0.000 2.473 28 F HA 0.157 4.682 4.527 -0.003 0.000 0.294 28 F C 1.148 176.947 175.800 -0.003 0.000 1.103 28 F CA 0.435 58.436 58.000 0.003 0.000 1.442 28 F CB 0.356 39.359 39.000 0.004 0.000 1.097 28 F HN -0.219 nan 8.300 nan 0.000 0.547 32 V N 0.439 120.157 119.914 -0.326 0.000 3.012 32 V HA 0.597 4.714 4.120 -0.004 0.000 0.307 32 V C -1.817 173.988 176.094 -0.482 0.000 1.166 32 V CA -0.743 61.339 62.300 -0.363 0.000 0.974 32 V CB 2.201 33.790 31.823 -0.391 0.000 1.040 32 V HN 0.922 nan 8.190 nan 0.000 0.428 33 D N 4.605 124.837 120.400 -0.281 0.000 2.317 33 D HA 0.348 4.986 4.640 -0.004 0.000 0.252 33 D C -0.972 175.214 176.300 -0.191 0.000 1.174 33 D CA 0.650 54.583 54.000 -0.112 0.000 0.866 33 D CB 0.785 41.592 40.800 0.011 0.000 1.127 33 D HN 0.466 nan 8.370 nan 0.000 0.467 34 Y N 1.574 121.985 120.300 0.186 0.000 2.419 34 Y HA 0.326 4.874 4.550 -0.004 0.000 0.328 34 Y C -1.754 174.239 175.900 0.154 0.000 1.162 34 Y CA -2.423 55.726 58.100 0.082 0.000 1.174 34 Y CB 0.667 39.063 38.460 -0.106 0.000 1.228 34 Y HN 0.192 nan 8.280 nan 0.000 0.473 35 P HA 0.191 nan 4.420 nan 0.000 0.271 35 P C -0.685 176.785 177.300 0.283 0.000 1.244 35 P CA -0.009 63.230 63.100 0.232 0.000 0.793 35 P CB 0.925 32.722 31.700 0.163 0.000 0.984 39 I N 4.888 125.517 120.570 0.097 0.000 2.307 39 I HA 0.325 4.493 4.170 -0.004 0.000 0.289 39 I C -0.239 175.956 176.117 0.130 0.000 1.021 39 I CA -0.408 60.976 61.300 0.139 0.000 1.224 39 I CB 1.225 39.374 38.000 0.248 0.000 1.376 39 I HN 0.513 nan 8.210 nan 0.000 0.470 40 C N 8.228 127.574 119.300 0.078 0.000 2.303 40 C HA 0.364 4.822 4.460 -0.004 0.000 0.341 40 C C -1.907 173.232 174.990 0.250 0.000 1.244 40 C CA -1.261 57.846 59.018 0.148 0.000 1.765 40 C CB -0.016 27.712 27.740 -0.020 0.000 2.379 40 C HN 0.463 nan 8.230 nan 0.000 0.530 41 P HA 0.270 nan 4.420 nan 0.000 0.272 41 P C 0.396 177.856 177.300 0.267 0.000 1.240 41 P CA 0.303 63.584 63.100 0.302 0.000 0.791 41 P CB 0.593 32.401 31.700 0.180 0.000 0.978 42 G N -0.667 108.218 108.800 0.141 0.000 2.509 42 G HA2 0.479 4.437 3.960 -0.004 0.000 0.269 42 G HA3 0.479 4.437 3.960 -0.004 0.000 0.269 42 G C 0.326 175.073 174.900 -0.255 0.000 1.416 42 G CA -0.463 44.628 45.100 -0.015 0.000 1.052 42 G HN 0.778 nan 8.290 nan 0.000 0.542 43 G N -3.025 105.488 108.800 -0.477 0.000 2.174 43 G HA2 0.360 4.318 3.960 -0.004 0.000 0.140 43 G HA3 0.360 4.318 3.960 -0.004 0.000 0.140 43 G C 1.194 175.720 174.900 -0.624 0.000 1.031 43 G CA 0.733 45.220 45.100 -1.021 0.000 0.728 43 G HN 2.311 nan 8.290 nan 0.000 0.496 44 G N -0.274 108.259 108.800 -0.446 0.000 2.269 44 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.277 44 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.277 44 G C 0.938 175.870 174.900 0.053 0.000 1.008 44 G CA 0.990 45.997 45.100 -0.155 0.000 0.774 44 G HN 1.794 nan 8.290 nan 0.000 0.511 45 F N -2.697 117.300 119.950 0.077 0.000 2.794 45 F HA -0.288 4.237 4.527 -0.004 0.000 0.335 45 F C 2.021 177.823 175.800 0.004 0.000 0.653 45 F CA 2.522 60.566 58.000 0.073 0.000 1.266 45 F CB -2.259 36.810 39.000 0.115 0.000 1.666 45 F HN 0.815 nan 8.300 nan 0.000 0.314 46 T N -3.151 111.478 114.554 0.125 0.000 2.990 46 T HA 0.417 4.765 4.350 -0.004 0.000 0.249 46 T C 0.159 174.936 174.700 0.129 0.000 1.039 46 T CA 0.979 63.170 62.100 0.152 0.000 1.036 46 T CB 0.414 69.424 68.868 0.237 0.000 0.994 46 T HN 0.582 nan 8.240 nan 0.000 0.489 47 Y N -0.576 119.626 120.300 -0.162 0.000 2.840 47 Y HA 0.720 5.268 4.550 -0.003 0.000 0.324 47 Y C -1.481 174.200 175.900 -0.364 0.000 1.378 47 Y CA -2.158 55.784 58.100 -0.263 0.000 1.077 47 Y CB 0.586 38.979 38.460 -0.110 0.000 1.361 47 Y HN 0.041 nan 8.280 nan 0.000 0.459 48 H N 0.345 119.409 119.070 -0.010 0.000 2.587 48 H HA 0.549 5.102 4.556 -0.004 0.000 0.325 48 H C -0.605 174.722 175.328 -0.001 0.000 1.012 48 H CA -0.831 55.131 56.048 -0.144 0.000 1.213 48 H CB 1.799 31.503 29.762 -0.096 0.000 1.431 48 H HN 0.759 nan 8.280 nan 0.000 0.492 49 S N 2.017 117.710 115.700 -0.010 0.000 2.585 49 S HA 0.344 4.812 4.470 -0.004 0.000 0.273 49 S C 1.205 175.879 174.600 0.124 0.000 1.339 49 S CA 0.226 58.490 58.200 0.106 0.000 1.028 49 S CB 0.545 63.758 63.200 0.022 0.000 0.906 49 S HN 0.909 nan 8.310 nan 0.000 0.528 50 G N 2.978 111.851 108.800 0.122 0.000 2.801 50 G HA2 0.061 4.019 3.960 -0.004 0.000 0.191 50 G HA3 0.061 4.019 3.960 -0.004 0.000 0.191 50 G C 1.063 175.992 174.900 0.049 0.000 1.223 50 G CA 0.042 45.190 45.100 0.080 0.000 0.904 50 G HN 0.668 nan 8.290 nan 0.000 0.789 51 R N 0.799 121.332 120.500 0.056 0.000 2.080 51 R HA -0.071 4.267 4.340 -0.004 0.000 0.236 51 R C 2.086 178.393 176.300 0.012 0.000 1.137 51 R CA 2.324 58.442 56.100 0.031 0.000 0.943 51 R CB -0.009 30.312 30.300 0.035 0.000 0.846 51 R HN 0.278 nan 8.270 nan 0.000 0.431 52 E N -0.184 120.022 120.200 0.009 0.000 2.140 52 E HA -0.067 4.281 4.350 -0.004 0.000 0.191 52 E C 1.862 178.414 176.600 -0.080 0.000 0.973 52 E CA 1.078 57.470 56.400 -0.014 0.000 0.829 52 E CB 0.029 29.738 29.700 0.014 0.000 0.781 52 E HN 0.334 nan 8.360 nan 0.000 0.466 53 E N 1.133 121.280 120.200 -0.088 0.000 2.058 53 E HA -0.198 4.150 4.350 -0.004 0.000 0.194 53 E C 1.947 178.529 176.600 -0.029 0.000 0.997 53 E CA 1.471 57.826 56.400 -0.074 0.000 0.801 53 E CB -0.541 29.181 29.700 0.037 0.000 0.746 53 E HN 0.284 nan 8.360 nan 0.000 0.450 54 A N 1.143 123.949 122.820 -0.024 0.000 1.859 54 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 54 A C -0.149 177.386 177.584 -0.081 0.000 1.198 54 A CA 1.925 53.929 52.037 -0.055 0.000 0.629 54 A CB -1.765 17.212 19.000 -0.039 0.000 0.830 54 A HN 0.203 nan 8.150 nan 0.000 0.446 55 P HA -0.125 nan 4.420 nan 0.000 0.216 55 P C 1.349 178.600 177.300 -0.082 0.000 1.150 55 P CA 1.000 64.057 63.100 -0.072 0.000 0.837 55 P CB -0.146 31.524 31.700 -0.050 0.000 0.786 56 I N -0.822 119.716 120.570 -0.053 0.000 2.286 56 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 56 I C 2.293 178.394 176.117 -0.027 0.000 1.115 56 I CA 1.457 62.742 61.300 -0.026 0.000 1.392 56 I CB -0.790 37.248 38.000 0.064 0.000 1.065 56 I HN -0.068 nan 8.210 nan 0.000 0.418 57 A N 0.608 123.408 122.820 -0.034 0.000 1.873 57 A HA -0.185 4.133 4.320 -0.004 0.000 0.215 57 A C 2.392 179.900 177.584 -0.127 0.000 1.186 57 A CA 2.381 54.379 52.037 -0.064 0.000 0.616 57 A CB -1.099 17.823 19.000 -0.131 0.000 0.823 57 A HN 0.375 nan 8.150 nan 0.000 0.442 58 T N -0.299 114.160 114.554 -0.158 0.000 2.746 58 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 58 T C 1.354 175.976 174.700 -0.130 0.000 1.039 58 T CA 1.469 63.476 62.100 -0.156 0.000 1.142 58 T CB -0.248 68.534 68.868 -0.144 0.000 0.866 58 T HN 0.520 nan 8.240 nan 0.000 0.444 63 A N 0.174 122.938 122.820 -0.093 0.000 2.167 63 A HA 0.502 4.820 4.320 -0.004 0.000 0.214 63 A C 1.787 179.326 177.584 -0.075 0.000 1.151 63 A CA 1.666 53.660 52.037 -0.072 0.000 0.735 63 A CB -0.773 18.191 19.000 -0.059 0.000 0.802 63 A HN 2.507 nan 8.150 nan 0.000 0.467 67 T N -1.086 113.581 114.554 0.189 0.000 2.933 67 T HA 0.653 5.001 4.350 -0.004 0.000 0.305 67 T C -0.887 173.856 174.700 0.072 0.000 1.092 67 T CA -0.750 61.434 62.100 0.139 0.000 1.008 67 T CB 1.804 70.751 68.868 0.131 0.000 1.102 67 T HN 0.266 nan 8.240 nan 0.000 0.469 68 V N 2.308 122.254 119.914 0.054 0.000 2.656 68 V HA 0.635 4.753 4.120 -0.004 0.000 0.307 68 V C -0.528 175.596 176.094 0.049 0.000 1.051 68 V CA -0.831 61.456 62.300 -0.021 0.000 0.893 68 V CB 2.157 33.976 31.823 -0.007 0.000 0.999 68 V HN 0.939 nan 8.190 nan 0.000 0.426 69 V N 5.496 125.425 119.914 0.026 0.000 2.384 69 V HA 0.457 4.575 4.120 -0.004 0.000 0.287 69 V C -0.425 175.664 176.094 -0.009 0.000 1.020 69 V CA -0.545 61.785 62.300 0.051 0.000 0.850 69 V CB 1.545 33.419 31.823 0.086 0.000 0.987 69 V HN 0.663 nan 8.190 nan 0.000 0.436 70 L N 5.492 126.726 121.223 0.019 0.000 2.277 70 L HA 0.549 4.887 4.340 -0.004 0.000 0.284 70 L C 0.248 177.103 176.870 -0.025 0.000 1.028 70 L CA 0.143 54.997 54.840 0.023 0.000 0.835 70 L CB 0.951 43.034 42.059 0.040 0.000 1.215 70 L HN 0.517 nan 8.230 nan 0.000 0.425 71 N N 5.535 124.122 118.700 -0.189 0.000 2.895 71 N HA 0.064 4.802 4.740 -0.004 0.000 0.277 71 N C -0.690 174.672 175.510 -0.246 0.000 1.185 71 N CA -0.110 52.529 53.050 -0.685 0.000 1.106 71 N CB -0.205 37.755 38.487 -0.879 0.000 1.422 71 N HN 0.624 nan 8.380 nan 0.000 0.521 72 Y N -0.400 119.921 120.300 0.035 0.000 2.607 72 Y HA 0.040 4.588 4.550 -0.003 0.000 0.348 72 Y C 1.099 177.154 175.900 0.258 0.000 1.261 72 Y CA -1.137 57.026 58.100 0.106 0.000 1.480 72 Y CB 0.275 38.756 38.460 0.035 0.000 1.358 72 Y HN 0.252 nan 8.280 nan 0.000 0.630 73 Q N 2.020 122.014 119.800 0.323 0.000 2.308 73 Q HA 0.128 4.466 4.340 -0.004 0.000 0.313 73 Q C -1.346 174.797 176.000 0.239 0.000 1.075 73 Q CA 0.574 56.537 55.803 0.267 0.000 0.995 73 Q CB -0.074 28.835 28.738 0.285 0.000 1.107 73 Q HN 0.758 nan 8.270 nan 0.000 0.380 74 L N 4.564 125.865 121.223 0.130 0.000 2.397 74 L HA 0.362 4.700 4.340 -0.004 0.000 0.266 74 L C 1.419 178.355 176.870 0.111 0.000 1.040 74 L CA -0.771 54.122 54.840 0.087 0.000 0.800 74 L CB 0.651 42.667 42.059 -0.072 0.000 1.324 74 L HN 0.833 nan 8.230 nan 0.000 0.469 75 I N -0.821 119.813 120.570 0.107 0.000 3.251 75 I HA 0.030 4.198 4.170 -0.004 0.000 0.277 75 I C 0.846 177.007 176.117 0.074 0.000 1.268 75 I CA -0.218 61.134 61.300 0.086 0.000 1.449 75 I CB -0.273 37.772 38.000 0.076 0.000 1.083 75 I HN 0.317 nan 8.210 nan 0.000 0.464 76 V N 1.160 121.110 119.914 0.061 0.000 3.098 76 V HA 0.182 4.300 4.120 -0.004 0.000 0.298 76 V C 1.354 177.475 176.094 0.045 0.000 1.200 76 V CA 0.145 62.471 62.300 0.044 0.000 1.321 76 V CB -0.653 31.187 31.823 0.028 0.000 0.947 76 V HN 0.787 nan 8.190 nan 0.000 0.513 77 G N 1.937 110.757 108.800 0.033 0.000 2.249 77 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.273 77 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.273 77 G C 0.271 175.194 174.900 0.039 0.000 1.036 77 G CA 1.282 46.399 45.100 0.028 0.000 0.824 77 G HN 2.464 nan 8.290 nan 0.000 0.504 78 D N -1.420 119.007 120.400 0.045 0.000 2.689 78 D HA -0.164 4.474 4.640 -0.004 0.000 0.237 78 D C 0.613 176.960 176.300 0.079 0.000 1.148 78 D CA 2.011 56.043 54.000 0.054 0.000 0.656 78 D CB -0.779 40.047 40.800 0.045 0.000 1.050 78 D HN 0.904 nan 8.370 nan 0.000 0.426 79 Q N -0.456 119.401 119.800 0.096 0.000 2.306 79 Q HA 0.698 5.036 4.340 -0.004 0.000 0.269 79 Q C -0.361 175.737 176.000 0.163 0.000 1.053 79 Q CA -1.017 54.877 55.803 0.152 0.000 0.879 79 Q CB 1.846 30.682 28.738 0.163 0.000 1.344 79 Q HN 0.110 nan 8.270 nan 0.000 0.464 80 S N 0.087 115.938 115.700 0.251 0.000 2.525 80 S HA 0.191 4.659 4.470 -0.004 0.000 0.290 80 S C 1.037 175.739 174.600 0.170 0.000 1.152 80 S CA -0.618 57.686 58.200 0.173 0.000 1.072 80 S CB 1.638 64.941 63.200 0.172 0.000 1.027 80 S HN 0.455 nan 8.310 nan 0.000 0.500 81 V N 1.764 121.644 119.914 -0.057 0.000 2.270 81 V HA -0.101 4.017 4.120 -0.004 0.000 0.245 81 V C 0.118 175.990 176.094 -0.370 0.000 1.043 81 V CA 1.568 63.723 62.300 -0.242 0.000 1.014 81 V CB -0.523 30.904 31.823 -0.660 0.000 0.645 81 V HN 0.718 nan 8.190 nan 0.000 0.447 82 Y N 0.215 120.427 120.300 -0.146 0.000 2.432 82 Y HA 0.385 4.933 4.550 -0.003 0.000 0.322 82 Y C -1.348 174.169 175.900 -0.639 0.000 1.246 82 Y CA -2.341 55.579 58.100 -0.301 0.000 1.268 82 Y CB 0.284 38.606 38.460 -0.229 0.000 1.276 82 Y HN -0.039 nan 8.280 nan 0.000 0.499 83 P HA -0.031 nan 4.420 nan 0.000 0.249 83 P C 0.465 177.610 177.300 -0.259 0.000 1.229 83 P CA 0.662 63.564 63.100 -0.329 0.000 0.788 83 P CB 0.034 31.599 31.700 -0.225 0.000 1.072 84 W N 1.905 123.197 121.300 -0.014 0.000 2.304 84 W HA -0.227 4.431 4.660 -0.003 0.000 0.315 84 W C 2.626 179.117 176.519 -0.047 0.000 1.233 84 W CA 0.726 58.011 57.345 -0.100 0.000 1.261 84 W CB -1.698 27.584 29.460 -0.296 0.000 1.150 84 W HN -0.035 nan 8.180 nan 0.000 0.494 85 A N 1.066 123.931 122.820 0.075 0.000 1.884 85 A HA -0.259 4.059 4.320 -0.004 0.000 0.219 85 A C 1.975 179.580 177.584 0.035 0.000 1.197 85 A CA 2.318 54.349 52.037 -0.011 0.000 0.637 85 A CB -1.225 17.596 19.000 -0.299 0.000 0.827 85 A HN 0.382 nan 8.150 nan 0.000 0.450 86 L N -1.397 119.923 121.223 0.162 0.000 2.046 86 L HA -0.271 4.067 4.340 -0.004 0.000 0.208 86 L C 2.896 179.910 176.870 0.239 0.000 1.077 86 L CA 1.811 56.797 54.840 0.242 0.000 0.747 86 L CB -0.679 41.505 42.059 0.209 0.000 0.896 86 L HN 0.473 nan 8.230 nan 0.000 0.432 87 Q N -0.378 119.567 119.800 0.243 0.000 2.124 87 Q HA -0.234 4.104 4.340 -0.004 0.000 0.202 87 Q C 2.297 178.317 176.000 0.033 0.000 0.977 87 Q CA 1.448 57.457 55.803 0.345 0.000 0.850 87 Q CB -0.052 28.964 28.738 0.463 0.000 0.901 87 Q HN 0.556 nan 8.270 nan 0.000 0.429 88 Q N -0.266 119.438 119.800 -0.159 0.000 2.172 88 Q HA -0.129 4.209 4.340 -0.004 0.000 0.200 88 Q C 1.934 177.572 176.000 -0.602 0.000 0.964 88 Q CA 0.692 56.089 55.803 -0.676 0.000 0.855 88 Q CB -0.032 28.171 28.738 -0.893 0.000 0.918 88 Q HN 0.250 nan 8.270 nan 0.000 0.444 89 L N 0.471 121.468 121.223 -0.377 0.000 2.072 89 L HA 0.022 4.360 4.340 -0.004 0.000 0.205 89 L C 2.102 178.712 176.870 -0.433 0.000 1.079 89 L CA 2.118 56.692 54.840 -0.443 0.000 0.752 89 L CB -1.047 40.633 42.059 -0.632 0.000 0.906 89 L HN 0.152 nan 8.230 nan 0.000 0.436 90 G N -1.016 107.624 108.800 -0.266 0.000 2.422 90 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.218 90 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.218 90 G C 1.599 176.104 174.900 -0.660 0.000 1.146 90 G CA 0.846 45.834 45.100 -0.186 0.000 0.769 90 G HN 0.621 nan 8.290 nan 0.000 0.547 91 A N 0.371 122.598 122.820 -0.988 0.000 1.877 91 A HA -0.026 4.292 4.320 -0.004 0.000 0.216 91 A C 2.534 180.066 177.584 -0.087 0.000 1.186 91 A CA 2.468 54.102 52.037 -0.670 0.000 0.620 91 A CB -1.039 17.795 19.000 -0.277 0.000 0.822 91 A HN 0.290 nan 8.150 nan 0.000 0.443 92 T N 0.550 115.081 114.554 -0.039 0.000 2.684 92 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 92 T C 1.781 176.596 174.700 0.192 0.000 1.036 92 T CA 1.685 63.874 62.100 0.149 0.000 1.148 92 T CB -0.476 68.421 68.868 0.048 0.000 0.863 92 T HN 0.439 nan 8.240 nan 0.000 0.436 93 I N 1.227 121.828 120.570 0.051 0.000 2.286 93 I HA -0.168 4.000 4.170 -0.004 0.000 0.248 93 I C 2.627 178.828 176.117 0.140 0.000 1.115 93 I CA 1.268 62.629 61.300 0.102 0.000 1.392 93 I CB -0.395 37.654 38.000 0.083 0.000 1.065 93 I HN 0.296 nan 8.210 nan 0.000 0.418 94 D N 0.369 120.836 120.400 0.112 0.000 2.117 94 D HA -0.263 4.374 4.640 -0.004 0.000 0.197 94 D C 2.056 178.472 176.300 0.192 0.000 0.987 94 D CA 1.288 55.379 54.000 0.153 0.000 0.829 94 D CB -0.100 40.795 40.800 0.158 0.000 0.961 94 D HN 0.442 nan 8.370 nan 0.000 0.460 95 W N 1.468 122.809 121.300 0.069 0.000 2.388 95 W HA -0.047 4.611 4.660 -0.004 0.000 0.294 95 W C 2.207 178.796 176.519 0.117 0.000 1.212 95 W CA 0.993 58.394 57.345 0.094 0.000 1.271 95 W CB -0.393 29.129 29.460 0.102 0.000 1.126 95 W HN -0.078 nan 8.180 nan 0.000 0.535 96 I N 0.528 121.193 120.570 0.157 0.000 2.252 96 I HA -0.327 3.841 4.170 -0.004 0.000 0.245 96 I C 2.700 178.764 176.117 -0.087 0.000 1.102 96 I CA 1.952 63.258 61.300 0.009 0.000 1.385 96 I CB -1.075 37.051 38.000 0.212 0.000 1.064 96 I HN 0.083 nan 8.210 nan 0.000 0.414 97 T N -2.024 112.526 114.554 -0.007 0.000 2.897 97 T HA -0.176 4.172 4.350 -0.004 0.000 0.271 97 T C 1.656 176.301 174.700 -0.093 0.000 1.084 97 T CA 1.693 63.782 62.100 -0.018 0.000 1.123 97 T CB -0.944 67.947 68.868 0.038 0.000 0.865 97 T HN 0.493 nan 8.240 nan 0.000 0.496 98 T N -1.786 112.667 114.554 -0.169 0.000 3.129 98 T HA 0.189 4.536 4.350 -0.004 0.000 0.251 98 T C 1.670 176.177 174.700 -0.321 0.000 1.117 98 T CA -0.069 61.908 62.100 -0.206 0.000 1.034 98 T CB 0.048 68.807 68.868 -0.182 0.000 0.968 98 T HN 0.334 nan 8.240 nan 0.000 0.526 99 Q N -0.193 119.361 119.800 -0.410 0.000 2.280 99 Q HA 0.456 4.794 4.340 -0.004 0.000 0.244 99 Q C 2.432 178.195 176.000 -0.395 0.000 0.847 99 Q CA 0.669 56.190 55.803 -0.469 0.000 0.945 99 Q CB 0.165 28.494 28.738 -0.680 0.000 1.115 99 Q HN 0.604 nan 8.270 nan 0.000 0.513 100 A N 1.081 123.744 122.820 -0.262 0.000 1.997 100 A HA -0.183 4.134 4.320 -0.004 0.000 0.221 100 A C 2.232 179.695 177.584 -0.202 0.000 1.172 100 A CA 2.024 53.955 52.037 -0.176 0.000 0.645 100 A CB -0.322 18.638 19.000 -0.067 0.000 0.813 100 A HN 0.235 nan 8.150 nan 0.000 0.454 101 S N -1.226 114.340 115.700 -0.223 0.000 2.496 101 S HA 0.268 4.735 4.470 -0.004 0.000 0.224 101 S C 1.917 176.311 174.600 -0.343 0.000 0.996 101 S CA 0.668 58.743 58.200 -0.208 0.000 0.927 101 S CB 0.001 63.111 63.200 -0.151 0.000 0.774 101 S HN 0.782 nan 8.310 nan 0.000 0.524 102 A N 0.301 122.815 122.820 -0.509 0.000 2.115 102 A HA 0.137 4.455 4.320 -0.004 0.000 0.211 102 A C 1.159 178.084 177.584 -1.100 0.000 1.169 102 A CA 0.436 52.036 52.037 -0.728 0.000 0.787 102 A CB -0.102 18.441 19.000 -0.762 0.000 0.858 102 A HN 0.474 nan 8.150 nan 0.000 0.474 103 H N -0.648 117.934 119.070 -0.812 0.000 2.581 103 H HA 0.136 4.690 4.556 -0.004 0.000 0.275 103 H C -0.650 174.364 175.328 -0.524 0.000 1.126 103 H CA -0.151 55.381 56.048 -0.860 0.000 1.097 103 H CB 0.020 28.975 29.762 -1.345 0.000 1.626 103 H HN 0.580 nan 8.280 nan 0.000 0.565 104 H N -0.527 118.516 119.070 -0.043 0.000 2.702 104 H HA -0.120 4.433 4.556 -0.004 0.000 0.328 104 H C -0.374 175.085 175.328 0.219 0.000 1.111 104 H CA 0.279 56.374 56.048 0.079 0.000 1.109 104 H CB -2.262 27.591 29.762 0.152 0.000 1.606 104 H HN 0.064 nan 8.280 nan 0.000 0.399 105 V N 2.003 122.007 119.914 0.151 0.000 2.417 105 V HA 0.098 4.216 4.120 -0.004 0.000 0.291 105 V C 0.801 176.993 176.094 0.163 0.000 1.024 105 V CA -0.615 61.814 62.300 0.214 0.000 0.861 105 V CB 2.272 34.157 31.823 0.102 0.000 0.985 105 V HN 0.418 nan 8.190 nan 0.000 0.436 106 D N 3.535 124.052 120.400 0.195 0.000 2.422 106 D HA 0.123 4.761 4.640 -0.004 0.000 0.227 106 D C 0.895 177.268 176.300 0.122 0.000 1.190 106 D CA -0.193 53.880 54.000 0.121 0.000 0.905 106 D CB 0.987 41.849 40.800 0.103 0.000 1.034 106 D HN 0.629 nan 8.370 nan 0.000 0.507 107 C N 2.565 121.923 119.300 0.095 0.000 2.485 107 C HA -0.021 4.437 4.460 -0.004 0.000 0.283 107 C C 2.023 177.067 174.990 0.089 0.000 1.478 107 C CA 0.033 59.109 59.018 0.096 0.000 1.741 107 C CB -0.595 27.190 27.740 0.074 0.000 1.675 107 C HN 0.588 nan 8.230 nan 0.000 0.573 108 Q N 0.222 120.067 119.800 0.075 0.000 2.360 108 Q HA 0.140 4.478 4.340 -0.004 0.000 0.202 108 Q C 0.739 176.780 176.000 0.068 0.000 0.915 108 Q CA 0.519 56.358 55.803 0.060 0.000 0.943 108 Q CB 0.121 28.882 28.738 0.039 0.000 1.064 108 Q HN 0.674 nan 8.270 nan 0.000 0.511 109 R N 0.361 120.918 120.500 0.094 0.000 2.782 109 R HA 0.419 4.757 4.340 -0.004 0.000 0.293 109 R C -0.640 175.747 176.300 0.145 0.000 1.333 109 R CA -0.127 56.037 56.100 0.107 0.000 1.479 109 R CB 0.636 30.996 30.300 0.099 0.000 1.306 109 R HN -0.006 nan 8.270 nan 0.000 0.654 110 I N 2.390 123.054 120.570 0.157 0.000 2.312 110 I HA 0.331 4.499 4.170 -0.004 0.000 0.290 110 I C 0.025 176.267 176.117 0.207 0.000 1.008 110 I CA -0.544 60.868 61.300 0.186 0.000 1.226 110 I CB 1.142 39.258 38.000 0.192 0.000 1.371 110 I HN 0.147 nan 8.210 nan 0.000 0.468 111 I N 7.001 127.689 120.570 0.196 0.000 2.392 111 I HA 0.370 4.538 4.170 -0.004 0.000 0.295 111 I C -0.433 175.784 176.117 0.166 0.000 0.985 111 I CA -0.618 60.807 61.300 0.210 0.000 1.221 111 I CB 1.333 39.458 38.000 0.207 0.000 1.366 111 I HN 0.317 nan 8.210 nan 0.000 0.467 112 L N 6.034 127.351 121.223 0.158 0.000 2.280 112 L HA 0.671 5.009 4.340 -0.004 0.000 0.287 112 L C 0.019 176.894 176.870 0.007 0.000 1.023 112 L CA -0.506 54.359 54.840 0.042 0.000 0.819 112 L CB 1.364 43.396 42.059 -0.045 0.000 1.212 112 L HN 0.687 nan 8.230 nan 0.000 0.420 113 A N 2.708 125.503 122.820 -0.042 0.000 2.287 113 A HA 0.818 5.136 4.320 -0.004 0.000 0.317 113 A C 0.074 177.407 177.584 -0.417 0.000 1.220 113 A CA -0.358 51.568 52.037 -0.185 0.000 0.835 113 A CB 1.248 20.221 19.000 -0.046 0.000 1.180 113 A HN 0.735 nan 8.150 nan 0.000 0.500 114 G N 0.849 109.277 108.800 -0.620 0.000 2.495 114 G HA2 0.677 4.635 3.960 -0.004 0.000 0.318 114 G HA3 0.677 4.635 3.960 -0.004 0.000 0.318 114 G C -1.231 173.099 174.900 -0.950 0.000 1.257 114 G CA -0.436 44.301 45.100 -0.604 0.000 0.962 114 G HN 0.411 nan 8.290 nan 0.000 0.483 115 F N 1.079 120.899 119.950 -0.216 0.000 2.540 115 F HA 0.675 5.200 4.527 -0.003 0.000 0.317 115 F C 1.029 176.645 175.800 -0.307 0.000 1.104 115 F CA 0.042 57.791 58.000 -0.418 0.000 0.913 115 F CB 2.112 40.933 39.000 -0.298 0.000 1.170 115 F HN 0.763 nan 8.300 nan 0.000 0.450 116 S N 2.203 117.786 115.700 -0.196 0.000 4.054 116 S HA -0.386 4.082 4.470 -0.004 0.000 0.618 116 S C 1.751 176.234 174.600 -0.194 0.000 2.026 116 S CA 1.684 59.841 58.200 -0.072 0.000 4.205 116 S CB -1.420 61.795 63.200 0.025 0.000 0.233 116 S HN 1.429 nan 8.310 nan 0.000 0.612 117 A N 1.032 123.655 122.820 -0.329 0.000 1.978 117 A HA 0.160 4.478 4.320 -0.004 0.000 0.220 117 A C 2.586 179.978 177.584 -0.320 0.000 1.170 117 A CA 2.396 54.088 52.037 -0.575 0.000 0.636 117 A CB -1.666 16.581 19.000 -1.256 0.000 0.810 117 A HN 1.715 nan 8.150 nan 0.000 0.448 118 G N -0.664 108.031 108.800 -0.174 0.000 2.443 118 G HA2 0.065 4.023 3.960 -0.004 0.000 0.219 118 G HA3 0.065 4.023 3.960 -0.004 0.000 0.219 118 G C 1.437 176.195 174.900 -0.237 0.000 1.131 118 G CA 1.112 46.086 45.100 -0.210 0.000 0.775 118 G HN 0.678 nan 8.290 nan 0.000 0.547 119 G N -0.511 108.153 108.800 -0.227 0.000 2.432 119 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.219 119 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.219 119 G C 1.577 176.358 174.900 -0.198 0.000 1.135 119 G CA 1.082 46.014 45.100 -0.279 0.000 0.767 119 G HN 0.504 nan 8.290 nan 0.000 0.550 120 H N 0.421 119.418 119.070 -0.122 0.000 2.357 120 H HA -0.034 4.520 4.556 -0.004 0.000 0.301 120 H C 2.633 177.981 175.328 0.034 0.000 1.082 120 H CA 1.529 57.585 56.048 0.012 0.000 1.342 120 H CB -0.019 29.900 29.762 0.262 0.000 1.389 120 H HN 0.178 nan 8.280 nan 0.000 0.511 121 V N 0.504 120.484 119.914 0.109 0.000 2.255 121 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 121 V C 2.960 179.016 176.094 -0.062 0.000 1.051 121 V CA 1.627 63.950 62.300 0.037 0.000 1.018 121 V CB -0.734 30.899 31.823 -0.316 0.000 0.641 121 V HN 0.228 nan 8.190 nan 0.000 0.445 122 V N 0.146 119.963 119.914 -0.162 0.000 2.407 122 V HA -0.225 3.893 4.120 -0.004 0.000 0.248 122 V C 2.660 178.672 176.094 -0.136 0.000 1.055 122 V CA 1.921 64.126 62.300 -0.157 0.000 1.049 122 V CB -1.052 30.647 31.823 -0.207 0.000 0.662 122 V HN 0.563 nan 8.190 nan 0.000 0.455 123 A N -0.491 122.172 122.820 -0.261 0.000 1.930 123 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 123 A C 2.393 179.864 177.584 -0.187 0.000 1.175 123 A CA 2.366 54.182 52.037 -0.369 0.000 0.627 123 A CB -0.795 17.796 19.000 -0.682 0.000 0.815 123 A HN 0.496 nan 8.150 nan 0.000 0.443 124 T N -1.852 112.564 114.554 -0.230 0.000 2.770 124 T HA -0.116 4.232 4.350 -0.004 0.000 0.263 124 T C 1.794 176.444 174.700 -0.083 0.000 1.039 124 T CA 1.505 63.483 62.100 -0.205 0.000 1.142 124 T CB -0.412 68.267 68.868 -0.315 0.000 0.868 124 T HN 0.526 nan 8.240 nan 0.000 0.435 125 Y N 2.469 122.682 120.300 -0.145 0.000 2.207 125 Y HA -0.181 4.367 4.550 -0.003 0.000 0.287 125 Y C 2.405 178.268 175.900 -0.062 0.000 1.156 125 Y CA 1.338 59.367 58.100 -0.119 0.000 1.182 125 Y CB -0.368 37.989 38.460 -0.171 0.000 0.979 125 Y HN 0.132 nan 8.280 nan 0.000 0.521 126 N N -0.042 118.733 118.700 0.124 0.000 2.289 126 N HA -0.109 4.629 4.740 -0.004 0.000 0.184 126 N C 1.830 177.421 175.510 0.134 0.000 1.016 126 N CA 1.541 54.739 53.050 0.246 0.000 0.872 126 N CB -0.592 38.077 38.487 0.303 0.000 0.973 126 N HN 0.474 nan 8.380 nan 0.000 0.433 127 G N -0.942 107.880 108.800 0.038 0.000 2.486 127 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.210 127 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.210 127 G C 1.535 176.392 174.900 -0.072 0.000 1.168 127 G CA 0.425 45.519 45.100 -0.011 0.000 0.820 127 G HN 0.196 nan 8.290 nan 0.000 0.544 128 V N 1.758 121.592 119.914 -0.134 0.000 2.358 128 V HA -0.062 4.056 4.120 -0.004 0.000 0.246 128 V C 3.253 179.239 176.094 -0.181 0.000 1.047 128 V CA 1.989 64.199 62.300 -0.149 0.000 1.035 128 V CB -0.628 31.066 31.823 -0.214 0.000 0.658 128 V HN 0.416 nan 8.190 nan 0.000 0.452 129 A N 0.426 123.026 122.820 -0.366 0.000 2.119 129 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 129 A C 2.131 179.660 177.584 -0.092 0.000 1.153 129 A CA 1.749 53.577 52.037 -0.348 0.000 0.692 129 A CB -0.632 17.893 19.000 -0.793 0.000 0.799 129 A HN 0.628 nan 8.150 nan 0.000 0.458 130 T N -2.577 111.948 114.554 -0.049 0.000 3.163 130 T HA 0.316 4.664 4.350 -0.004 0.000 0.252 130 T C 0.250 174.933 174.700 -0.028 0.000 1.056 130 T CA -0.200 61.893 62.100 -0.011 0.000 0.947 130 T CB -0.087 68.785 68.868 0.007 0.000 1.016 130 T HN 0.452 nan 8.240 nan 0.000 0.554 131 Q N 0.935 120.713 119.800 -0.036 0.000 2.292 131 Q HA 0.299 4.637 4.340 -0.004 0.000 0.270 131 Q C -2.370 173.615 176.000 -0.025 0.000 1.024 131 Q CA -2.351 53.431 55.803 -0.035 0.000 0.768 131 Q CB 2.804 31.515 28.738 -0.044 0.000 1.250 131 Q HN -0.002 nan 8.270 nan 0.000 0.447 132 P HA -0.267 nan 4.420 nan 0.000 0.211 132 P C 0.955 178.236 177.300 -0.030 0.000 1.181 132 P CA 1.272 64.361 63.100 -0.018 0.000 0.929 132 P CB 0.439 32.128 31.700 -0.019 0.000 0.789 133 E N -0.580 119.595 120.200 -0.042 0.000 2.086 133 E HA -0.197 4.150 4.350 -0.004 0.000 0.200 133 E C 1.938 178.492 176.600 -0.077 0.000 1.012 133 E CA 1.362 57.724 56.400 -0.062 0.000 0.812 133 E CB -1.086 28.577 29.700 -0.063 0.000 0.743 133 E HN 0.113 nan 8.360 nan 0.000 0.453 134 L N -0.564 120.634 121.223 -0.041 0.000 2.093 134 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 134 L C 2.664 179.564 176.870 0.049 0.000 1.085 134 L CA 1.106 55.954 54.840 0.013 0.000 0.755 134 L CB -0.321 41.774 42.059 0.060 0.000 0.904 134 L HN 0.071 nan 8.230 nan 0.000 0.435 135 R N -0.490 120.019 120.500 0.016 0.000 2.152 135 R HA -0.128 4.210 4.340 -0.004 0.000 0.232 135 R C 2.024 178.334 176.300 0.017 0.000 1.117 135 R CA 1.646 57.767 56.100 0.034 0.000 0.981 135 R CB -0.019 30.295 30.300 0.024 0.000 0.870 135 R HN 0.239 nan 8.270 nan 0.000 0.451 136 T N -0.572 113.953 114.554 -0.048 0.000 3.009 136 T HA -0.006 4.342 4.350 -0.004 0.000 0.258 136 T C 1.530 176.084 174.700 -0.242 0.000 1.063 136 T CA 0.742 62.786 62.100 -0.094 0.000 1.139 136 T CB 0.007 68.828 68.868 -0.077 0.000 0.890 136 T HN 0.282 nan 8.240 nan 0.000 0.471 137 R N 0.220 120.525 120.500 -0.325 0.000 2.148 137 R HA -0.055 4.283 4.340 -0.004 0.000 0.227 137 R C 0.674 176.420 176.300 -0.925 0.000 1.103 137 R CA 1.419 57.153 56.100 -0.610 0.000 0.983 137 R CB -0.173 29.717 30.300 -0.684 0.000 0.874 137 R HN 0.371 nan 8.270 nan 0.000 0.451 138 Y N 0.281 120.402 120.300 -0.298 0.000 2.636 138 Y HA 0.260 4.807 4.550 -0.004 0.000 0.260 138 Y C -0.563 175.275 175.900 -0.103 0.000 1.177 138 Y CA -0.646 57.307 58.100 -0.244 0.000 1.209 138 Y CB 0.149 38.546 38.460 -0.105 0.000 1.166 138 Y HN 0.108 nan 8.280 nan 0.000 0.531 139 H N 0.082 119.175 119.070 0.038 0.000 2.765 139 H HA -0.161 4.393 4.556 -0.003 0.000 0.332 139 H C 0.337 175.711 175.328 0.076 0.000 1.180 139 H CA 0.846 56.870 56.048 -0.041 0.000 1.142 139 H CB -1.570 28.157 29.762 -0.059 0.000 1.576 139 H HN 0.489 nan 8.280 nan 0.000 0.420 140 L N -0.635 120.719 121.223 0.218 0.000 2.878 140 L HA 0.064 4.402 4.340 -0.004 0.000 0.253 140 L C 1.683 178.720 176.870 0.279 0.000 1.135 140 L CA -0.137 54.914 54.840 0.352 0.000 0.943 140 L CB 0.264 42.531 42.059 0.347 0.000 1.307 140 L HN 0.080 nan 8.230 nan 0.000 0.545 141 D N 0.972 121.463 120.400 0.152 0.000 2.271 141 D HA -0.224 4.414 4.640 -0.004 0.000 0.207 141 D C 1.564 177.959 176.300 0.159 0.000 0.983 141 D CA 1.710 55.780 54.000 0.117 0.000 0.878 141 D CB -0.125 40.704 40.800 0.047 0.000 0.920 141 D HN 0.694 nan 8.370 nan 0.000 0.479 142 H N -2.385 116.619 119.070 -0.109 0.000 2.548 142 H HA 0.078 4.632 4.556 -0.004 0.000 0.265 142 H C -0.020 175.262 175.328 -0.076 0.000 0.969 142 H CA -0.435 55.537 56.048 -0.127 0.000 1.155 142 H CB -0.083 29.560 29.762 -0.199 0.000 1.394 142 H HN -0.030 nan 8.280 nan 0.000 0.570 143 Y N 2.301 122.653 120.300 0.087 0.000 2.308 143 Y HA 0.233 4.780 4.550 -0.004 0.000 0.329 143 Y C 0.537 176.492 175.900 0.091 0.000 1.111 143 Y CA -1.205 56.904 58.100 0.014 0.000 1.179 143 Y CB 0.949 39.445 38.460 0.060 0.000 1.201 143 Y HN 0.236 nan 8.280 nan 0.000 0.483 144 Q N 1.076 121.038 119.800 0.270 0.000 2.221 144 Q HA 0.568 4.906 4.340 -0.004 0.000 0.242 144 Q C 0.355 176.465 176.000 0.183 0.000 0.940 144 Q CA 0.090 56.005 55.803 0.186 0.000 0.896 144 Q CB 1.711 30.530 28.738 0.135 0.000 1.226 144 Q HN 0.948 nan 8.270 nan 0.000 0.463 145 G N 1.248 110.140 108.800 0.153 0.000 2.746 145 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.685 145 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.685 145 G C -1.090 173.926 174.900 0.195 0.000 1.350 145 G CA -0.111 45.081 45.100 0.154 0.000 0.837 145 G HN 0.774 nan 8.290 nan 0.000 0.564 146 Q N -0.555 119.365 119.800 0.199 0.000 2.426 146 Q HA 0.615 4.953 4.340 -0.004 0.000 0.278 146 Q C -0.410 175.755 176.000 0.275 0.000 1.007 146 Q CA -1.015 54.945 55.803 0.261 0.000 0.850 146 Q CB 1.545 30.383 28.738 0.167 0.000 1.427 146 Q HN 1.354 nan 8.270 nan 0.000 0.391 147 H N 0.604 119.783 119.070 0.181 0.000 2.505 147 H HA 0.670 5.223 4.556 -0.004 0.000 0.355 147 H C -0.350 175.063 175.328 0.141 0.000 1.179 147 H CA -0.171 55.974 56.048 0.162 0.000 1.343 147 H CB 1.586 31.460 29.762 0.186 0.000 1.501 147 H HN 0.814 nan 8.280 nan 0.000 0.569 148 A N 1.266 124.120 122.820 0.057 0.000 2.140 148 A HA 0.593 4.911 4.320 -0.004 0.000 0.209 148 A C 0.855 178.457 177.584 0.030 0.000 1.181 148 A CA 0.671 52.700 52.037 -0.013 0.000 0.824 148 A CB 0.074 19.098 19.000 0.039 0.000 0.879 148 A HN 1.084 nan 8.150 nan 0.000 0.480 149 A N -0.642 122.284 122.820 0.176 0.000 2.586 149 A HA 0.656 4.974 4.320 -0.004 0.000 0.290 149 A C -1.207 176.622 177.584 0.409 0.000 1.086 149 A CA -0.089 52.140 52.037 0.319 0.000 0.665 149 A CB 0.428 19.657 19.000 0.381 0.000 1.279 149 A HN 1.030 nan 8.150 nan 0.000 0.423 150 I N -1.380 119.433 120.570 0.405 0.000 2.686 150 I HA 0.800 4.967 4.170 -0.004 0.000 0.295 150 I C -1.370 174.865 176.117 0.198 0.000 1.114 150 I CA -0.868 60.593 61.300 0.269 0.000 1.038 150 I CB 1.893 40.013 38.000 0.201 0.000 1.238 150 I HN 0.542 nan 8.210 nan 0.000 0.420 151 I N 5.642 126.282 120.570 0.116 0.000 2.562 151 I HA 0.545 4.713 4.170 -0.004 0.000 0.301 151 I C -0.798 175.270 176.117 -0.082 0.000 1.003 151 I CA -0.894 60.475 61.300 0.115 0.000 1.127 151 I CB 2.137 40.266 38.000 0.215 0.000 1.304 151 I HN 0.450 nan 8.210 nan 0.000 0.446 152 L N 4.273 125.450 121.223 -0.078 0.000 2.438 152 L HA 0.613 4.951 4.340 -0.004 0.000 0.270 152 L C -0.222 176.361 176.870 -0.478 0.000 0.972 152 L CA -0.558 54.080 54.840 -0.336 0.000 0.831 152 L CB 2.103 43.959 42.059 -0.338 0.000 1.273 152 L HN 0.682 nan 8.230 nan 0.000 0.405 153 G N 1.661 109.981 108.800 -0.801 0.000 2.502 153 G HA2 0.464 4.422 3.960 -0.004 0.000 0.311 153 G HA3 0.464 4.422 3.960 -0.004 0.000 0.311 153 G C -0.357 173.605 174.900 -1.563 0.000 1.270 153 G CA -0.518 43.688 45.100 -1.490 0.000 0.948 153 G HN 0.787 nan 8.290 nan 0.000 0.487 154 Y N -0.433 119.352 120.300 -0.858 0.000 2.950 154 Y HA -0.210 4.338 4.550 -0.004 0.000 0.214 154 Y C -2.172 173.537 175.900 -0.319 0.000 1.153 154 Y CA -0.611 57.198 58.100 -0.485 0.000 0.966 154 Y CB -1.941 36.252 38.460 -0.445 0.000 1.195 154 Y HN 0.468 nan 8.280 nan 0.000 0.507 155 P HA 0.368 nan 4.420 nan 0.000 0.279 155 P C -0.102 177.129 177.300 -0.116 0.000 1.252 155 P CA -0.502 62.450 63.100 -0.246 0.000 0.811 155 P CB 2.474 33.973 31.700 -0.335 0.000 1.035 156 V N 3.562 123.454 119.914 -0.037 0.000 2.461 156 V HA 0.075 4.192 4.120 -0.004 0.000 0.275 156 V C 1.436 177.615 176.094 0.143 0.000 1.047 156 V CA 0.048 62.408 62.300 0.101 0.000 0.955 156 V CB 0.737 32.691 31.823 0.220 0.000 0.988 156 V HN 0.480 nan 8.190 nan 0.000 0.471 157 I N 1.606 122.249 120.570 0.121 0.000 3.812 157 I HA 0.269 4.437 4.170 -0.004 0.000 0.292 157 I C 0.575 176.804 176.117 0.187 0.000 1.206 157 I CA 0.786 62.127 61.300 0.069 0.000 1.370 157 I CB 0.169 38.174 38.000 0.008 0.000 1.328 157 I HN 0.557 nan 8.210 nan 0.000 0.453 158 D N 1.766 122.270 120.400 0.174 0.000 2.425 158 D HA 0.283 4.921 4.640 -0.004 0.000 0.240 158 D C 0.618 176.990 176.300 0.120 0.000 1.080 158 D CA -0.246 53.852 54.000 0.163 0.000 0.836 158 D CB 1.853 42.717 40.800 0.107 0.000 1.125 158 D HN -0.004 nan 8.370 nan 0.000 0.525 159 L N 3.041 124.311 121.223 0.079 0.000 2.711 159 L HA 0.011 4.349 4.340 -0.004 0.000 0.242 159 L C 1.609 178.338 176.870 -0.236 0.000 1.153 159 L CA 0.643 55.409 54.840 -0.124 0.000 0.898 159 L CB -0.329 41.530 42.059 -0.333 0.000 1.044 159 L HN 0.443 nan 8.230 nan 0.000 0.437 160 T N -5.123 109.367 114.554 -0.106 0.000 3.144 160 T HA 0.364 4.712 4.350 -0.004 0.000 0.290 160 T C 0.493 175.169 174.700 -0.040 0.000 0.966 160 T CA 0.230 62.261 62.100 -0.115 0.000 0.907 160 T CB 0.659 69.496 68.868 -0.052 0.000 1.152 160 T HN 0.096 nan 8.240 nan 0.000 0.532 161 A N 0.120 122.937 122.820 -0.006 0.000 3.204 161 A HA 0.846 5.164 4.320 -0.004 0.000 0.327 161 A C 1.114 178.718 177.584 0.034 0.000 0.998 161 A CA -0.012 52.035 52.037 0.017 0.000 0.891 161 A CB -0.484 18.535 19.000 0.032 0.000 1.061 161 A HN 1.197 nan 8.150 nan 0.000 0.478 162 G N 0.263 109.078 108.800 0.024 0.000 2.472 162 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.217 162 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.217 162 G C -0.221 174.734 174.900 0.092 0.000 2.125 162 G CA 0.039 45.177 45.100 0.064 0.000 1.637 162 G HN 1.136 nan 8.290 nan 0.000 0.548 163 F N 5.737 125.680 119.950 -0.011 0.000 2.436 163 F HA 0.731 5.256 4.527 -0.004 0.000 0.340 163 F C -1.655 174.136 175.800 -0.015 0.000 1.113 163 F CA -2.029 55.968 58.000 -0.005 0.000 1.022 163 F CB 2.108 41.113 39.000 0.009 0.000 1.128 163 F HN 0.307 nan 8.300 nan 0.000 0.466 164 P HA 0.156 nan 4.420 nan 0.000 0.297 164 P C 0.121 177.175 177.300 -0.409 0.000 1.303 164 P CA 0.049 62.546 63.100 -1.004 0.000 0.753 164 P CB 0.747 31.950 31.700 -0.828 0.000 1.281 165 T N -4.512 109.861 114.554 -0.302 0.000 2.939 165 T HA 0.032 4.380 4.350 -0.004 0.000 0.254 165 T C 1.105 175.721 174.700 -0.139 0.000 1.041 165 T CA 0.961 62.971 62.100 -0.150 0.000 1.142 165 T CB -0.881 67.937 68.868 -0.083 0.000 0.874 165 T HN 0.546 nan 8.240 nan 0.000 0.452 166 T N 0.931 115.390 114.554 -0.157 0.000 2.927 166 T HA 0.451 4.799 4.350 -0.004 0.000 0.281 166 T C 1.469 176.071 174.700 -0.163 0.000 0.998 166 T CA -0.012 62.011 62.100 -0.128 0.000 1.019 166 T CB 1.562 70.371 68.868 -0.098 0.000 1.061 166 T HN 0.323 nan 8.240 nan 0.000 0.518 167 S N 1.770 117.390 115.700 -0.133 0.000 2.470 167 S HA 0.131 4.599 4.470 -0.004 0.000 0.225 167 S C 2.291 176.811 174.600 -0.134 0.000 1.006 167 S CA 0.500 58.607 58.200 -0.155 0.000 0.934 167 S CB -0.641 62.500 63.200 -0.098 0.000 0.778 167 S HN 0.873 nan 8.310 nan 0.000 0.517 168 A N 2.322 125.086 122.820 -0.095 0.000 1.873 168 A HA 0.392 4.710 4.320 -0.004 0.000 0.215 168 A C 2.527 180.060 177.584 -0.086 0.000 1.186 168 A CA 1.465 53.463 52.037 -0.065 0.000 0.616 168 A CB -1.527 17.447 19.000 -0.043 0.000 0.823 168 A HN 0.871 nan 8.150 nan 0.000 0.442 169 A N -0.460 122.290 122.820 -0.117 0.000 2.076 169 A HA -0.173 4.144 4.320 -0.004 0.000 0.220 169 A C 2.174 179.647 177.584 -0.185 0.000 1.160 169 A CA 1.804 53.760 52.037 -0.134 0.000 0.653 169 A CB -0.479 18.419 19.000 -0.170 0.000 0.801 169 A HN 0.594 nan 8.150 nan 0.000 0.455 170 R N -0.095 120.259 120.500 -0.244 0.000 2.055 170 R HA -0.085 4.253 4.340 -0.004 0.000 0.228 170 R C 1.740 177.911 176.300 -0.215 0.000 1.143 170 R CA 1.422 57.303 56.100 -0.365 0.000 0.945 170 R CB -0.318 29.628 30.300 -0.590 0.000 0.841 170 R HN 0.531 nan 8.270 nan 0.000 0.429 171 N N 0.693 119.339 118.700 -0.090 0.000 2.272 171 N HA -0.213 4.525 4.740 -0.004 0.000 0.185 171 N C 1.690 177.230 175.510 0.049 0.000 1.014 171 N CA 1.143 54.241 53.050 0.079 0.000 0.870 171 N CB -0.142 38.400 38.487 0.092 0.000 0.975 171 N HN 0.325 nan 8.380 nan 0.000 0.433 172 Q N 1.330 121.122 119.800 -0.012 0.000 2.046 172 Q HA 0.049 4.387 4.340 -0.004 0.000 0.200 172 Q C 2.039 178.026 176.000 -0.022 0.000 0.975 172 Q CA 1.074 56.875 55.803 -0.004 0.000 0.836 172 Q CB -0.270 28.455 28.738 -0.020 0.000 0.896 172 Q HN 0.343 nan 8.270 nan 0.000 0.428 173 I N -0.709 119.798 120.570 -0.104 0.000 2.208 173 I HA -0.170 3.998 4.170 -0.004 0.000 0.245 173 I C 0.616 176.698 176.117 -0.058 0.000 1.097 173 I CA 1.405 62.577 61.300 -0.214 0.000 1.363 173 I CB 0.011 37.757 38.000 -0.423 0.000 1.051 173 I HN 0.227 nan 8.210 nan 0.000 0.413 174 T N -1.199 113.396 114.554 0.070 0.000 3.559 174 T HA 0.088 4.436 4.350 -0.004 0.000 0.391 174 T C 0.406 175.282 174.700 0.293 0.000 1.522 174 T CA -0.133 62.073 62.100 0.178 0.000 1.159 174 T CB 0.806 69.832 68.868 0.262 0.000 1.384 174 T HN 0.199 nan 8.240 nan 0.000 0.475 175 T N 0.090 114.755 114.554 0.186 0.000 3.144 175 T HA 0.235 4.583 4.350 -0.004 0.000 0.249 175 T C 0.350 175.069 174.700 0.031 0.000 1.089 175 T CA -0.064 62.144 62.100 0.180 0.000 0.989 175 T CB 0.003 68.933 68.868 0.103 0.000 0.992 175 T HN 0.479 nan 8.240 nan 0.000 0.540 176 D N 1.510 121.901 120.400 -0.015 0.000 2.468 176 D HA 0.499 5.137 4.640 -0.004 0.000 0.218 176 D C 1.331 177.305 176.300 -0.543 0.000 1.155 176 D CA -0.224 53.662 54.000 -0.190 0.000 0.924 176 D CB 0.962 41.712 40.800 -0.084 0.000 1.029 176 D HN 0.266 nan 8.370 nan 0.000 0.515 177 A N 4.333 126.565 122.820 -0.980 0.000 2.084 177 A HA -0.200 4.118 4.320 -0.004 0.000 0.221 177 A C 2.070 179.135 177.584 -0.865 0.000 1.161 177 A CA 0.997 51.947 52.037 -1.812 0.000 0.653 177 A CB -0.303 17.816 19.000 -1.469 0.000 0.802 177 A HN 0.580 nan 8.150 nan 0.000 0.457 178 R N -0.625 119.591 120.500 -0.472 0.000 2.293 178 R HA 0.040 4.378 4.340 -0.004 0.000 0.219 178 R C 0.366 176.548 176.300 -0.197 0.000 1.091 178 R CA 0.854 56.809 56.100 -0.243 0.000 1.004 178 R CB -0.197 30.028 30.300 -0.124 0.000 0.865 178 R HN 0.533 nan 8.270 nan 0.000 0.469 179 L N -0.524 120.556 121.223 -0.238 0.000 3.110 179 L HA 0.172 4.510 4.340 -0.004 0.000 0.266 179 L C 0.445 177.393 176.870 0.129 0.000 1.257 179 L CA -0.643 54.080 54.840 -0.196 0.000 1.038 179 L CB 0.287 42.069 42.059 -0.463 0.000 1.395 179 L HN 0.169 nan 8.230 nan 0.000 0.566 180 W N 1.092 122.372 121.300 -0.033 0.000 2.574 180 W HA 0.271 4.929 4.660 -0.003 0.000 0.282 180 W C 1.189 177.803 176.519 0.158 0.000 1.197 180 W CA -0.399 56.974 57.345 0.047 0.000 1.376 180 W CB 0.031 29.492 29.460 0.002 0.000 1.091 180 W HN 0.026 nan 8.180 nan 0.000 0.569 181 A N 0.203 123.204 122.820 0.302 0.000 2.399 181 A HA 0.661 4.979 4.320 -0.004 0.000 0.327 181 A C 1.088 178.721 177.584 0.081 0.000 1.367 181 A CA 0.208 52.356 52.037 0.185 0.000 0.842 181 A CB 0.439 19.530 19.000 0.153 0.000 1.142 181 A HN 0.079 nan 8.150 nan 0.000 0.495 182 A N 2.023 124.848 122.820 0.008 0.000 1.978 182 A HA -0.196 4.122 4.320 -0.004 0.000 0.220 182 A C 2.054 179.717 177.584 0.131 0.000 1.170 182 A CA 1.760 53.782 52.037 -0.025 0.000 0.636 182 A CB -0.302 18.588 19.000 -0.183 0.000 0.810 182 A HN 0.909 nan 8.150 nan 0.000 0.448 183 Q N 0.448 120.355 119.800 0.178 0.000 2.368 183 Q HA -0.189 4.149 4.340 -0.004 0.000 0.210 183 Q C 1.360 177.382 176.000 0.036 0.000 0.982 183 Q CA 1.669 57.545 55.803 0.122 0.000 0.884 183 Q CB -0.474 28.314 28.738 0.084 0.000 0.933 183 Q HN 0.774 nan 8.270 nan 0.000 0.460 184 R N 0.034 120.558 120.500 0.040 0.000 2.317 184 R HA 0.274 4.612 4.340 -0.004 0.000 0.208 184 R C 1.660 177.957 176.300 -0.005 0.000 0.914 184 R CA 0.104 56.217 56.100 0.021 0.000 1.060 184 R CB 0.207 30.518 30.300 0.019 0.000 1.015 184 R HN 0.207 nan 8.270 nan 0.000 0.498 185 L N 0.759 121.977 121.223 -0.010 0.000 2.640 185 L HA 0.186 4.524 4.340 -0.004 0.000 0.230 185 L C 0.161 176.995 176.870 -0.060 0.000 1.123 185 L CA -0.187 54.629 54.840 -0.040 0.000 0.900 185 L CB 0.776 42.806 42.059 -0.048 0.000 1.146 185 L HN -0.110 nan 8.230 nan 0.000 0.484 186 V N 0.932 120.810 119.914 -0.061 0.000 2.572 186 V HA 0.209 4.327 4.120 -0.004 0.000 0.291 186 V C 0.567 176.470 176.094 -0.319 0.000 1.039 186 V CA 0.193 62.423 62.300 -0.116 0.000 1.055 186 V CB 0.898 32.643 31.823 -0.130 0.000 0.969 186 V HN 0.443 nan 8.190 nan 0.000 0.482 187 T N 2.440 116.784 114.554 -0.349 0.000 2.816 187 T HA 0.448 4.796 4.350 -0.004 0.000 0.299 187 T C -2.478 172.062 174.700 -0.266 0.000 1.230 187 T CA -1.854 59.909 62.100 -0.561 0.000 1.007 187 T CB 1.973 70.645 68.868 -0.327 0.000 1.289 187 T HN 0.282 nan 8.240 nan 0.000 0.508 188 P HA 0.020 nan 4.420 nan 0.000 0.224 188 P C 1.145 178.424 177.300 -0.036 0.000 1.142 188 P CA 1.125 64.202 63.100 -0.038 0.000 0.778 188 P CB -0.216 31.474 31.700 -0.017 0.000 0.764 189 A N -1.756 121.027 122.820 -0.061 0.000 2.081 189 A HA 0.095 4.413 4.320 -0.004 0.000 0.214 189 A C 1.296 178.869 177.584 -0.019 0.000 1.158 189 A CA 0.273 52.287 52.037 -0.038 0.000 0.724 189 A CB -0.660 18.314 19.000 -0.045 0.000 0.826 189 A HN 0.090 nan 8.150 nan 0.000 0.463 190 S N 1.407 117.098 115.700 -0.015 0.000 2.559 190 S HA 0.157 4.625 4.470 -0.004 0.000 0.282 190 S C 0.312 174.944 174.600 0.053 0.000 1.336 190 S CA 0.018 58.241 58.200 0.037 0.000 1.037 190 S CB 0.342 63.563 63.200 0.034 0.000 0.853 190 S HN 0.382 nan 8.310 nan 0.000 0.523 191 K N 2.090 122.544 120.400 0.089 0.000 2.098 191 K HA 0.365 4.683 4.320 -0.004 0.000 0.257 191 K C -2.580 174.136 176.600 0.192 0.000 0.999 191 K CA -2.357 53.975 56.287 0.075 0.000 0.924 191 K CB -0.165 32.312 32.500 -0.038 0.000 1.028 191 K HN 0.281 nan 8.250 nan 0.000 0.466 192 P HA -0.009 nan 4.420 nan 0.000 0.265 192 P C -1.240 176.415 177.300 0.592 0.000 1.187 192 P CA 0.356 63.701 63.100 0.409 0.000 0.766 192 P CB 0.542 32.448 31.700 0.343 0.000 0.820 193 A N 3.313 126.430 122.820 0.496 0.000 2.398 193 A HA 0.592 4.910 4.320 -0.004 0.000 0.301 193 A C -1.532 175.924 177.584 -0.213 0.000 1.041 193 A CA -0.494 51.681 52.037 0.231 0.000 0.711 193 A CB 0.638 19.796 19.000 0.264 0.000 1.240 193 A HN 0.455 nan 8.150 nan 0.000 0.420 194 F N 3.648 123.163 119.950 -0.725 0.000 2.385 194 F HA 0.609 5.134 4.527 -0.003 0.000 0.360 194 F C -0.664 175.004 175.800 -0.220 0.000 1.122 194 F CA -0.396 57.085 58.000 -0.864 0.000 1.090 194 F CB 1.214 39.537 39.000 -1.129 0.000 1.150 194 F HN 0.349 nan 8.300 nan 0.000 0.472 195 V N 7.201 126.858 119.914 -0.428 0.000 2.555 195 V HA 0.497 4.615 4.120 -0.004 0.000 0.302 195 V C -0.802 175.316 176.094 0.041 0.000 1.038 195 V CA -0.749 61.488 62.300 -0.104 0.000 0.887 195 V CB 1.480 33.265 31.823 -0.064 0.000 0.991 195 V HN 0.847 nan 8.190 nan 0.000 0.434 196 W N 4.174 125.472 121.300 -0.002 0.000 3.137 196 W HA 0.849 5.507 4.660 -0.004 0.000 0.324 196 W C -1.597 174.976 176.519 0.090 0.000 1.253 196 W CA -0.834 56.547 57.345 0.061 0.000 1.183 196 W CB 1.896 31.487 29.460 0.219 0.000 1.424 196 W HN 0.766 nan 8.180 nan 0.000 0.566 197 Q N 1.513 121.399 119.800 0.143 0.000 2.903 197 Q HA 0.253 4.591 4.340 -0.004 0.000 0.277 197 Q C -1.476 174.665 176.000 0.236 0.000 0.933 197 Q CA -0.333 55.443 55.803 -0.044 0.000 0.822 197 Q CB 1.641 30.336 28.738 -0.072 0.000 1.693 197 Q HN 0.653 nan 8.270 nan 0.000 0.447 198 T N -0.662 114.004 114.554 0.186 0.000 2.909 198 T HA 0.706 5.054 4.350 -0.004 0.000 0.286 198 T C 0.873 175.628 174.700 0.091 0.000 1.002 198 T CA 0.064 62.279 62.100 0.192 0.000 1.074 198 T CB 1.528 70.499 68.868 0.171 0.000 0.984 198 T HN 0.701 nan 8.240 nan 0.000 0.495 199 A N 1.756 124.623 122.820 0.077 0.000 2.016 199 A HA 0.078 4.396 4.320 -0.004 0.000 0.217 199 A C 2.361 179.967 177.584 0.036 0.000 1.162 199 A CA 1.492 53.558 52.037 0.048 0.000 0.662 199 A CB -1.157 17.864 19.000 0.035 0.000 0.812 199 A HN 0.913 nan 8.150 nan 0.000 0.450 200 T N -0.367 114.210 114.554 0.039 0.000 3.118 200 T HA -0.044 4.304 4.350 -0.004 0.000 0.260 200 T C 0.353 175.057 174.700 0.006 0.000 1.139 200 T CA 0.445 62.560 62.100 0.025 0.000 1.085 200 T CB -0.734 68.154 68.868 0.032 0.000 0.934 200 T HN 0.355 nan 8.240 nan 0.000 0.518 201 D N 1.992 122.389 120.400 -0.005 0.000 2.382 201 D HA 0.002 4.640 4.640 -0.004 0.000 0.259 201 D C 1.348 177.631 176.300 -0.029 0.000 1.224 201 D CA -0.060 53.914 54.000 -0.043 0.000 0.894 201 D CB 0.784 41.537 40.800 -0.079 0.000 1.127 201 D HN 0.474 nan 8.370 nan 0.000 0.487 202 E N 1.860 122.042 120.200 -0.029 0.000 2.307 202 E HA -0.058 4.290 4.350 -0.004 0.000 0.195 202 E C 1.363 177.960 176.600 -0.006 0.000 0.975 202 E CA 0.175 56.570 56.400 -0.008 0.000 0.878 202 E CB -0.495 29.205 29.700 0.000 0.000 0.845 202 E HN 0.311 nan 8.360 nan 0.000 0.488 203 S N 0.866 116.541 115.700 -0.042 0.000 2.372 203 S HA -0.110 4.358 4.470 -0.004 0.000 0.227 203 S C 1.225 175.789 174.600 -0.059 0.000 1.044 203 S CA 1.430 59.593 58.200 -0.062 0.000 1.050 203 S CB -0.191 62.922 63.200 -0.145 0.000 0.901 203 S HN 0.279 nan 8.310 nan 0.000 0.447 204 V N 2.976 122.850 119.914 -0.067 0.000 2.462 204 V HA 0.414 4.532 4.120 -0.004 0.000 0.288 204 V C -3.034 173.065 176.094 0.007 0.000 1.020 204 V CA -2.648 59.637 62.300 -0.026 0.000 0.857 204 V CB 1.577 33.347 31.823 -0.088 0.000 1.013 204 V HN -0.019 nan 8.190 nan 0.000 0.431 205 P HA 0.091 nan 4.420 nan 0.000 0.259 205 P C -2.221 175.095 177.300 0.026 0.000 1.163 205 P CA -0.470 62.650 63.100 0.033 0.000 0.760 205 P CB 0.242 31.968 31.700 0.044 0.000 0.762 206 P HA -0.184 nan 4.420 nan 0.000 0.218 206 P C 1.387 178.706 177.300 0.032 0.000 1.148 206 P CA 0.642 63.767 63.100 0.042 0.000 0.822 206 P CB -0.246 31.488 31.700 0.057 0.000 0.784 207 I N -0.149 120.435 120.570 0.023 0.000 2.300 207 I HA -0.300 3.868 4.170 -0.004 0.000 0.252 207 I C 1.680 177.792 176.117 -0.008 0.000 1.119 207 I CA 1.654 62.960 61.300 0.009 0.000 1.384 207 I CB -0.917 37.092 38.000 0.015 0.000 1.062 207 I HN -0.035 nan 8.210 nan 0.000 0.426 208 N N -0.126 118.574 118.700 -0.000 0.000 2.043 208 N HA -0.193 4.544 4.740 -0.004 0.000 0.193 208 N C 1.906 177.385 175.510 -0.050 0.000 1.037 208 N CA 1.915 54.962 53.050 -0.005 0.000 0.851 208 N CB -0.204 38.286 38.487 0.006 0.000 1.027 208 N HN 0.400 nan 8.380 nan 0.000 0.422 209 S N 1.704 117.347 115.700 -0.095 0.000 2.359 209 S HA -0.113 4.354 4.470 -0.004 0.000 0.223 209 S C 2.215 176.600 174.600 -0.358 0.000 1.039 209 S CA 0.944 59.009 58.200 -0.226 0.000 1.042 209 S CB -0.536 62.547 63.200 -0.195 0.000 0.915 209 S HN 0.228 nan 8.310 nan 0.000 0.439 210 L N 1.195 122.232 121.223 -0.311 0.000 2.013 210 L HA -0.232 4.106 4.340 -0.004 0.000 0.212 210 L C 2.538 179.302 176.870 -0.177 0.000 1.073 210 L CA 1.517 56.191 54.840 -0.277 0.000 0.753 210 L CB -0.485 41.508 42.059 -0.109 0.000 0.890 210 L HN 0.267 nan 8.230 nan 0.000 0.432 211 K N -1.259 119.086 120.400 -0.091 0.000 2.063 211 K HA -0.249 4.069 4.320 -0.004 0.000 0.208 211 K C 2.134 178.712 176.600 -0.037 0.000 1.048 211 K CA 1.814 58.073 56.287 -0.046 0.000 0.928 211 K CB -0.310 32.191 32.500 0.001 0.000 0.713 211 K HN 0.198 nan 8.250 nan 0.000 0.442 212 Y N 0.910 121.118 120.300 -0.154 0.000 2.263 212 Y HA -0.175 4.373 4.550 -0.003 0.000 0.292 212 Y C 1.914 177.717 175.900 -0.162 0.000 1.130 212 Y CA 0.853 58.869 58.100 -0.141 0.000 1.179 212 Y CB 0.011 38.378 38.460 -0.155 0.000 0.998 212 Y HN -0.241 nan 8.280 nan 0.000 0.532 213 V N 0.495 120.299 119.914 -0.183 0.000 2.427 213 V HA -0.278 3.840 4.120 -0.004 0.000 0.248 213 V C 2.417 178.377 176.094 -0.224 0.000 1.051 213 V CA 2.092 64.237 62.300 -0.257 0.000 1.048 213 V CB -0.634 30.939 31.823 -0.418 0.000 0.666 213 V HN 0.401 nan 8.190 nan 0.000 0.456 214 Q N 0.254 119.937 119.800 -0.195 0.000 2.124 214 Q HA -0.065 4.273 4.340 -0.004 0.000 0.202 214 Q C 1.395 177.287 176.000 -0.181 0.000 0.977 214 Q CA 1.414 57.123 55.803 -0.157 0.000 0.850 214 Q CB -0.271 28.394 28.738 -0.122 0.000 0.901 214 Q HN 0.657 nan 8.270 nan 0.000 0.429 218 Q N 1.068 120.746 119.800 -0.204 0.000 2.096 218 Q HA -0.204 4.134 4.340 -0.004 0.000 0.208 218 Q C 1.306 177.094 176.000 -0.352 0.000 0.993 218 Q CA 2.106 57.718 55.803 -0.318 0.000 0.862 218 Q CB -0.024 28.423 28.738 -0.485 0.000 0.915 218 Q HN 0.524 nan 8.270 nan 0.000 0.416 219 H N 0.206 119.234 119.070 -0.070 0.000 2.538 219 H HA 0.158 4.712 4.556 -0.004 0.000 0.286 219 H C -0.123 175.180 175.328 -0.041 0.000 1.035 219 H CA 0.578 56.593 56.048 -0.055 0.000 1.169 219 H CB 0.015 29.738 29.762 -0.065 0.000 1.417 219 H HN 0.480 nan 8.280 nan 0.000 0.567 220 Q N -0.013 119.797 119.800 0.018 0.000 2.435 220 Q HA -0.141 4.197 4.340 -0.004 0.000 0.312 220 Q C -0.692 175.331 176.000 0.038 0.000 1.333 220 Q CA 0.179 55.994 55.803 0.019 0.000 0.883 220 Q CB -1.415 27.334 28.738 0.018 0.000 1.170 220 Q HN 0.138 nan 8.270 nan 0.000 0.443 221 V N 0.360 120.299 119.914 0.042 0.000 2.427 221 V HA 0.577 4.694 4.120 -0.004 0.000 0.286 221 V C 0.759 176.902 176.094 0.081 0.000 1.034 221 V CA -0.214 62.120 62.300 0.056 0.000 0.893 221 V CB 1.618 33.469 31.823 0.047 0.000 0.982 221 V HN 0.449 nan 8.190 nan 0.000 0.452 222 A N 3.844 126.732 122.820 0.113 0.000 2.573 222 A HA 0.439 4.757 4.320 -0.004 0.000 0.250 222 A C 0.489 178.243 177.584 0.283 0.000 1.049 222 A CA 1.001 53.146 52.037 0.180 0.000 0.767 222 A CB -0.111 18.989 19.000 0.167 0.000 0.965 222 A HN 1.067 nan 8.150 nan 0.000 0.514 223 T N 0.656 115.367 114.554 0.262 0.000 2.942 223 T HA 0.632 4.980 4.350 -0.004 0.000 0.327 223 T C -0.850 173.913 174.700 0.105 0.000 1.360 223 T CA 0.246 62.467 62.100 0.202 0.000 1.055 223 T CB 1.191 70.094 68.868 0.058 0.000 1.261 223 T HN 1.948 nan 8.240 nan 0.000 0.485 224 A N 2.874 125.627 122.820 -0.111 0.000 2.401 224 A HA 0.859 5.177 4.320 -0.004 0.000 0.310 224 A C -1.928 175.362 177.584 -0.490 0.000 1.075 224 A CA -0.671 51.184 52.037 -0.304 0.000 0.746 224 A CB 1.546 20.319 19.000 -0.378 0.000 1.277 224 A HN 0.994 nan 8.150 nan 0.000 0.425 225 Y N 1.875 121.724 120.300 -0.752 0.000 2.433 225 Y HA 0.569 5.117 4.550 -0.003 0.000 0.337 225 Y C -1.355 174.032 175.900 -0.855 0.000 1.026 225 Y CA -1.210 56.489 58.100 -0.668 0.000 1.037 225 Y CB 1.621 39.865 38.460 -0.359 0.000 1.245 225 Y HN 0.717 nan 8.280 nan 0.000 0.443 226 H N 7.442 126.079 119.070 -0.722 0.000 3.036 226 H HA 0.313 4.867 4.556 -0.003 0.000 0.295 226 H C -1.501 173.294 175.328 -0.888 0.000 1.124 226 H CA -0.639 54.927 56.048 -0.804 0.000 1.507 226 H CB 1.829 31.270 29.762 -0.535 0.000 1.591 226 H HN 0.618 nan 8.280 nan 0.000 0.510 227 L N 4.290 124.948 121.223 -0.942 0.000 2.270 227 L HA 0.344 4.681 4.340 -0.004 0.000 0.286 227 L C -0.965 175.679 176.870 -0.377 0.000 1.059 227 L CA -0.299 54.225 54.840 -0.528 0.000 0.839 227 L CB -0.359 41.423 42.059 -0.462 0.000 1.221 227 L HN 0.188 nan 8.230 nan 0.000 0.431 228 F N 3.051 122.964 119.950 -0.062 0.000 2.484 228 F HA 0.327 4.852 4.527 -0.003 0.000 0.360 228 F C 1.692 177.429 175.800 -0.104 0.000 1.101 228 F CA 0.637 58.559 58.000 -0.130 0.000 1.251 228 F CB 1.075 39.959 39.000 -0.193 0.000 1.132 228 F HN 0.609 nan 8.300 nan 0.000 0.570 229 G N 1.018 109.839 108.800 0.035 0.000 2.402 229 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.216 229 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.216 229 G C 0.725 175.667 174.900 0.071 0.000 1.162 229 G CA 0.407 45.528 45.100 0.035 0.000 0.777 229 G HN 0.530 nan 8.290 nan 0.000 0.539 230 S N -0.335 115.414 115.700 0.082 0.000 2.562 230 S HA 0.491 4.959 4.470 -0.004 0.000 0.275 230 S C 1.421 176.153 174.600 0.220 0.000 1.281 230 S CA 0.069 58.367 58.200 0.164 0.000 1.045 230 S CB 1.441 64.807 63.200 0.276 0.000 0.962 230 S HN 0.243 nan 8.310 nan 0.000 0.503 231 G N 3.394 112.290 108.800 0.160 0.000 2.920 231 G HA2 0.034 3.992 3.960 -0.004 0.000 0.208 231 G HA3 0.034 3.992 3.960 -0.004 0.000 0.208 231 G C 1.072 176.052 174.900 0.133 0.000 1.159 231 G CA -0.001 45.177 45.100 0.131 0.000 0.784 231 G HN 0.785 nan 8.290 nan 0.000 0.535 232 I N -0.107 120.559 120.570 0.160 0.000 2.500 232 I HA 0.070 4.238 4.170 -0.004 0.000 0.252 232 I C 1.212 177.324 176.117 -0.008 0.000 1.142 232 I CA 0.143 61.469 61.300 0.043 0.000 1.451 232 I CB 0.029 38.004 38.000 -0.041 0.000 1.093 232 I HN 0.103 nan 8.210 nan 0.000 0.430 251 L N 3.061 124.416 121.223 0.220 0.000 2.257 251 L HA 0.460 4.798 4.340 -0.004 0.000 0.290 251 L C -0.444 176.465 176.870 0.064 0.000 1.044 251 L CA -0.292 54.615 54.840 0.112 0.000 0.810 251 L CB 0.448 42.553 42.059 0.077 0.000 1.193 251 L HN 0.165 nan 8.230 nan 0.000 0.425 252 N N 3.193 121.912 118.700 0.032 0.000 2.232 252 N HA -0.051 4.686 4.740 -0.004 0.000 0.251 252 N C -0.555 174.951 175.510 -0.007 0.000 1.242 252 N CA 0.582 53.632 53.050 0.000 0.000 0.837 252 N CB 0.267 38.737 38.487 -0.029 0.000 1.079 252 N HN 0.589 nan 8.380 nan 0.000 0.461 257 I N -0.509 119.927 120.570 -0.224 0.000 3.812 257 I HA 0.047 4.215 4.170 -0.004 0.000 0.292 257 I C 2.245 178.287 176.117 -0.124 0.000 1.206 257 I CA 0.480 61.696 61.300 -0.140 0.000 1.370 257 I CB -0.090 37.893 38.000 -0.028 0.000 1.328 257 I HN 0.941 nan 8.210 nan 0.000 0.453 258 W N 3.167 124.273 121.300 -0.323 0.000 2.338 258 W HA -0.078 4.580 4.660 -0.004 0.000 0.304 258 W C -1.255 175.119 176.519 -0.242 0.000 1.212 258 W CA 1.133 58.326 57.345 -0.254 0.000 1.264 258 W CB -2.607 26.434 29.460 -0.698 0.000 1.142 258 W HN 0.084 nan 8.180 nan 0.000 0.512 259 P HA -0.217 nan 4.420 nan 0.000 0.216 259 P C 1.903 178.906 177.300 -0.495 0.000 1.153 259 P CA 2.783 65.217 63.100 -1.110 0.000 0.858 259 P CB -0.336 30.732 31.700 -1.054 0.000 0.789 260 Q N -0.763 118.840 119.800 -0.329 0.000 2.030 260 Q HA -0.151 4.186 4.340 -0.004 0.000 0.204 260 Q C 2.217 178.165 176.000 -0.086 0.000 0.986 260 Q CA 1.367 57.072 55.803 -0.164 0.000 0.843 260 Q CB -0.780 27.898 28.738 -0.099 0.000 0.904 260 Q HN 0.259 nan 8.270 nan 0.000 0.420 261 L N 0.156 121.370 121.223 -0.015 0.000 1.970 261 L HA -0.248 4.090 4.340 -0.004 0.000 0.212 261 L C 2.606 179.483 176.870 0.012 0.000 1.071 261 L CA 1.195 56.107 54.840 0.120 0.000 0.751 261 L CB -0.895 41.319 42.059 0.259 0.000 0.889 261 L HN 0.241 nan 8.230 nan 0.000 0.432 262 A N 0.233 122.778 122.820 -0.459 0.000 1.927 262 A HA -0.224 4.094 4.320 -0.004 0.000 0.220 262 A C 2.298 179.718 177.584 -0.274 0.000 1.185 262 A CA 1.871 53.251 52.037 -1.095 0.000 0.639 262 A CB -0.887 17.557 19.000 -0.927 0.000 0.820 262 A HN 0.392 nan 8.150 nan 0.000 0.451 263 L N -1.593 119.528 121.223 -0.170 0.000 2.046 263 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 263 L C 2.793 179.680 176.870 0.029 0.000 1.077 263 L CA 1.760 56.566 54.840 -0.056 0.000 0.747 263 L CB -0.435 41.571 42.059 -0.089 0.000 0.896 263 L HN 0.398 nan 8.230 nan 0.000 0.432 264 R N -0.238 120.296 120.500 0.056 0.000 2.083 264 R HA -0.256 4.082 4.340 -0.004 0.000 0.237 264 R C 2.050 178.455 176.300 0.176 0.000 1.137 264 R CA 1.887 58.049 56.100 0.103 0.000 0.951 264 R CB -1.002 29.372 30.300 0.122 0.000 0.851 264 R HN 0.399 nan 8.270 nan 0.000 0.434 265 W N 0.593 121.934 121.300 0.068 0.000 2.318 265 W HA -0.203 4.454 4.660 -0.004 0.000 0.313 265 W C 1.583 178.161 176.519 0.098 0.000 1.221 265 W CA 2.012 59.449 57.345 0.154 0.000 1.266 265 W CB -0.382 29.273 29.460 0.325 0.000 1.150 265 W HN 0.154 nan 8.180 nan 0.000 0.496 266 L N 0.031 121.362 121.223 0.179 0.000 2.131 266 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 266 L C 2.703 179.525 176.870 -0.078 0.000 1.092 266 L CA 1.742 56.576 54.840 -0.010 0.000 0.759 266 L CB -1.022 41.103 42.059 0.111 0.000 0.903 266 L HN 0.139 nan 8.230 nan 0.000 0.435 267 Q N 0.246 120.034 119.800 -0.020 0.000 2.020 267 Q HA -0.226 4.112 4.340 -0.004 0.000 0.202 267 Q C 2.081 178.046 176.000 -0.058 0.000 0.982 267 Q CA 1.771 57.561 55.803 -0.022 0.000 0.838 267 Q CB 0.082 28.825 28.738 0.008 0.000 0.899 267 Q HN 0.538 nan 8.270 nan 0.000 0.423 268 E N 0.005 120.161 120.200 -0.073 0.000 2.077 268 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 268 E C 1.960 178.456 176.600 -0.172 0.000 0.989 268 E CA 0.698 57.042 56.400 -0.093 0.000 0.800 268 E CB -0.059 29.601 29.700 -0.066 0.000 0.746 268 E HN 0.352 nan 8.360 nan 0.000 0.452 269 Q N -0.124 119.486 119.800 -0.318 0.000 2.541 269 Q HA -0.052 4.286 4.340 -0.004 0.000 0.215 269 Q C 1.158 177.040 176.000 -0.198 0.000 0.977 269 Q CA 0.942 56.525 55.803 -0.367 0.000 0.934 269 Q CB 0.165 28.495 28.738 -0.680 0.000 0.988 269 Q HN 0.507 nan 8.270 nan 0.000 0.521 270 G N 0.902 109.624 108.800 -0.130 0.000 2.203 270 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.263 270 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.263 270 G C 0.626 175.494 174.900 -0.053 0.000 1.012 270 G CA 0.617 45.675 45.100 -0.071 0.000 0.749 270 G HN 0.431 nan 8.290 nan 0.000 0.512 271 L N -1.554 119.630 121.223 -0.064 0.000 2.590 271 L HA 0.366 4.704 4.340 -0.004 0.000 0.227 271 L C 1.717 178.600 176.870 0.022 0.000 1.099 271 L CA -0.022 54.808 54.840 -0.017 0.000 0.872 271 L CB 0.288 42.334 42.059 -0.023 0.000 1.088 271 L HN 0.211 nan 8.230 nan 0.000 0.479 272 L N 0.746 121.976 121.223 0.011 0.000 2.978 272 L HA 0.416 4.754 4.340 -0.004 0.000 0.239 272 L C 0.911 177.805 176.870 0.040 0.000 1.293 272 L CA -0.185 54.676 54.840 0.036 0.000 1.085 272 L CB -0.312 41.763 42.059 0.025 0.000 1.432 272 L HN 0.027 nan 8.230 nan 0.000 0.512 273 A N 0.000 122.842 122.820 0.037 0.000 2.254 273 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 273 A CA 0.000 52.056 52.037 0.033 0.000 0.836 273 A CB 0.000 19.008 19.000 0.013 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486