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 3cc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.607 174.900 -0.489 0.000 0.946 1 G CA 0.000 44.905 45.100 -0.325 0.000 0.502 2 P HA 0.305 nan 4.420 nan 0.000 0.219 2 P C -0.712 176.448 177.300 -0.233 0.000 1.847 2 P CA -0.302 62.620 63.100 -0.298 0.000 1.110 2 P CB -0.084 31.512 31.700 -0.174 0.000 1.839 3 H N 1.025 120.087 119.070 -0.013 0.000 2.629 3 H HA 0.362 4.914 4.556 -0.006 0.000 0.357 3 H C 0.910 176.268 175.328 0.050 0.000 1.121 3 H CA 0.372 56.434 56.048 0.025 0.000 1.406 3 H CB 1.244 31.034 29.762 0.048 0.000 1.456 3 H HN 0.349 nan 8.280 nan 0.000 0.579 4 S N 2.203 118.015 115.700 0.185 0.000 2.588 4 S HA 0.623 5.090 4.470 -0.006 0.000 0.275 4 S C -0.529 174.153 174.600 0.137 0.000 1.130 4 S CA -1.062 57.225 58.200 0.144 0.000 0.855 4 S CB 2.779 66.029 63.200 0.085 0.000 1.116 4 S HN 0.613 nan 8.310 nan 0.000 0.472 5 M N 1.829 121.521 119.600 0.154 0.000 2.386 5 M HA 0.647 5.123 4.480 -0.006 0.000 0.293 5 M C -1.706 174.697 176.300 0.172 0.000 1.120 5 M CA -0.373 55.016 55.300 0.147 0.000 0.909 5 M CB 1.728 34.452 32.600 0.206 0.000 1.661 5 M HN 0.809 nan 8.290 nan 0.000 0.452 6 R N 3.148 123.721 120.500 0.122 0.000 2.698 6 R HA 0.460 4.796 4.340 -0.006 0.000 0.275 6 R C -2.157 174.196 176.300 0.089 0.000 1.001 6 R CA -0.603 55.625 56.100 0.212 0.000 0.896 6 R CB 2.014 32.439 30.300 0.209 0.000 1.218 6 R HN 0.754 nan 8.270 nan 0.000 0.462 7 Y N 1.396 121.981 120.300 0.475 0.000 2.341 7 Y HA 0.474 5.021 4.550 -0.006 0.000 0.338 7 Y C -0.420 175.844 175.900 0.607 0.000 0.965 7 Y CA -0.643 57.713 58.100 0.426 0.000 1.108 7 Y CB 1.583 40.225 38.460 0.303 0.000 1.180 7 Y HN 0.315 nan 8.280 nan 0.000 0.458 8 F N 2.478 122.639 119.950 0.351 0.000 2.449 8 F HA 0.447 4.970 4.527 -0.005 0.000 0.342 8 F C -0.107 175.786 175.800 0.155 0.000 1.127 8 F CA -1.690 56.460 58.000 0.250 0.000 0.975 8 F CB 1.551 40.728 39.000 0.295 0.000 1.146 8 F HN 0.437 nan 8.300 nan 0.000 0.444 9 E N 1.522 121.866 120.200 0.239 0.000 2.238 9 E HA 0.654 5.001 4.350 -0.006 0.000 0.267 9 E C -0.996 175.591 176.600 -0.021 0.000 0.887 9 E CA -0.834 55.566 56.400 0.000 0.000 0.769 9 E CB 2.495 32.225 29.700 0.050 0.000 1.187 9 E HN 0.387 nan 8.360 nan 0.000 0.416 10 T N 1.075 115.490 114.554 -0.232 0.000 2.916 10 T HA 0.624 4.971 4.350 -0.006 0.000 0.298 10 T C -1.162 173.470 174.700 -0.113 0.000 1.031 10 T CA -0.705 61.366 62.100 -0.048 0.000 0.993 10 T CB 1.548 70.416 68.868 -0.000 0.000 1.045 10 T HN 0.504 nan 8.240 nan 0.000 0.454 11 A N 2.454 125.373 122.820 0.165 0.000 2.356 11 A HA 0.832 5.148 4.320 -0.006 0.000 0.310 11 A C -0.920 176.811 177.584 0.244 0.000 1.075 11 A CA -0.660 51.531 52.037 0.255 0.000 0.746 11 A CB 1.171 20.472 19.000 0.502 0.000 1.221 11 A HN 0.672 nan 8.150 nan 0.000 0.443 12 V N 2.578 122.597 119.914 0.176 0.000 2.487 12 V HA 0.514 4.631 4.120 -0.006 0.000 0.298 12 V C 0.525 176.699 176.094 0.134 0.000 1.028 12 V CA -0.408 61.976 62.300 0.141 0.000 0.860 12 V CB 1.653 33.526 31.823 0.083 0.000 0.991 12 V HN 1.106 nan 8.190 nan 0.000 0.427 13 S N 6.198 121.986 115.700 0.146 0.000 2.617 13 S HA 0.683 5.149 4.470 -0.006 0.000 0.269 13 S C -0.276 174.373 174.600 0.081 0.000 1.292 13 S CA -0.837 57.443 58.200 0.133 0.000 1.010 13 S CB 1.296 64.607 63.200 0.186 0.000 0.944 13 S HN 0.623 nan 8.310 nan 0.000 0.536 14 R N 0.801 121.342 120.500 0.068 0.000 2.807 14 R HA 0.581 4.917 4.340 -0.006 0.000 0.276 14 R C -2.931 173.390 176.300 0.034 0.000 0.979 14 R CA -2.417 53.707 56.100 0.040 0.000 0.928 14 R CB 0.643 30.965 30.300 0.037 0.000 1.191 14 R HN 0.526 nan 8.270 nan 0.000 0.471 15 P HA 0.049 nan 4.420 nan 0.000 0.268 15 P C 0.708 178.019 177.300 0.019 0.000 1.208 15 P CA 0.618 63.727 63.100 0.016 0.000 0.777 15 P CB 0.458 32.161 31.700 0.004 0.000 0.875 16 G N 1.821 110.633 108.800 0.019 0.000 2.509 16 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.259 16 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.259 16 G C -0.184 174.728 174.900 0.020 0.000 1.169 16 G CA 0.185 45.295 45.100 0.017 0.000 0.953 16 G HN 0.493 nan 8.290 nan 0.000 0.563 17 L N 1.504 122.737 121.223 0.016 0.000 2.928 17 L HA 0.491 4.828 4.340 -0.006 0.000 0.246 17 L C 0.783 177.665 176.870 0.020 0.000 1.239 17 L CA -0.246 54.604 54.840 0.017 0.000 1.035 17 L CB -0.128 41.938 42.059 0.011 0.000 1.360 17 L HN 0.545 nan 8.230 nan 0.000 0.529 18 E N 0.556 120.771 120.200 0.024 0.000 2.373 18 E HA 0.208 4.554 4.350 -0.006 0.000 0.263 18 E C -0.054 176.568 176.600 0.036 0.000 1.073 18 E CA -0.492 55.924 56.400 0.026 0.000 0.894 18 E CB 1.008 30.723 29.700 0.024 0.000 1.008 18 E HN 0.144 nan 8.360 nan 0.000 0.420 19 E N 1.996 122.219 120.200 0.039 0.000 2.349 19 E HA 0.199 4.545 4.350 -0.006 0.000 0.265 19 E C -2.141 174.502 176.600 0.070 0.000 1.064 19 E CA -1.984 54.447 56.400 0.053 0.000 0.886 19 E CB 0.150 29.881 29.700 0.051 0.000 1.036 19 E HN 0.255 nan 8.360 nan 0.000 0.413 20 P HA 0.122 nan 4.420 nan 0.000 0.272 20 P C -0.242 177.134 177.300 0.127 0.000 1.240 20 P CA -0.110 63.063 63.100 0.121 0.000 0.791 20 P CB 0.613 32.413 31.700 0.167 0.000 0.978 21 R N 1.517 122.090 120.500 0.121 0.000 2.428 21 R HA 0.401 4.738 4.340 -0.006 0.000 0.294 21 R C -1.449 174.952 176.300 0.168 0.000 1.000 21 R CA -0.578 55.592 56.100 0.116 0.000 0.960 21 R CB 0.392 30.729 30.300 0.061 0.000 1.076 21 R HN 0.509 nan 8.270 nan 0.000 0.475 22 Y N 4.739 125.066 120.300 0.045 0.000 2.361 22 Y HA 0.487 5.034 4.550 -0.005 0.000 0.337 22 Y C -1.558 174.376 175.900 0.057 0.000 0.965 22 Y CA -0.932 57.179 58.100 0.018 0.000 1.091 22 Y CB 1.063 39.540 38.460 0.028 0.000 1.182 22 Y HN 0.486 nan 8.280 nan 0.000 0.450 23 I N 4.560 124.753 120.570 -0.628 0.000 2.582 23 I HA 0.507 4.674 4.170 -0.006 0.000 0.292 23 I C -0.697 175.037 176.117 -0.638 0.000 1.066 23 I CA -0.499 60.545 61.300 -0.427 0.000 1.053 23 I CB 2.260 40.145 38.000 -0.192 0.000 1.241 23 I HN 0.535 nan 8.210 nan 0.000 0.421 24 S N 4.796 120.282 115.700 -0.357 0.000 2.594 24 S HA 0.871 5.337 4.470 -0.006 0.000 0.296 24 S C -1.209 173.432 174.600 0.068 0.000 1.124 24 S CA -0.440 57.678 58.200 -0.137 0.000 1.011 24 S CB 1.126 64.306 63.200 -0.033 0.000 1.016 24 S HN 0.345 nan 8.310 nan 0.000 0.485 25 V N 3.561 123.552 119.914 0.128 0.000 2.656 25 V HA 0.817 4.933 4.120 -0.006 0.000 0.307 25 V C 0.689 176.725 176.094 -0.096 0.000 1.051 25 V CA -0.574 61.706 62.300 -0.033 0.000 0.893 25 V CB 1.779 33.516 31.823 -0.142 0.000 0.999 25 V HN 0.972 nan 8.190 nan 0.000 0.426 26 G N 2.340 110.939 108.800 -0.335 0.000 2.420 26 G HA2 0.715 4.672 3.960 -0.006 0.000 0.331 26 G HA3 0.715 4.672 3.960 -0.006 0.000 0.331 26 G C -1.861 172.803 174.900 -0.393 0.000 1.168 26 G CA -0.429 44.365 45.100 -0.510 0.000 0.936 26 G HN 0.499 nan 8.290 nan 0.000 0.479 27 Y N 0.143 120.546 120.300 0.173 0.000 2.421 27 Y HA 0.495 5.041 4.550 -0.007 0.000 0.339 27 Y C -0.235 175.700 175.900 0.058 0.000 0.996 27 Y CA -0.850 57.353 58.100 0.173 0.000 1.046 27 Y CB 2.871 41.273 38.460 -0.096 0.000 1.226 27 Y HN 0.372 nan 8.280 nan 0.000 0.445 28 V N 3.146 123.132 119.914 0.120 0.000 2.448 28 V HA 0.249 4.365 4.120 -0.006 0.000 0.295 28 V C -0.605 175.577 176.094 0.147 0.000 1.025 28 V CA -1.025 61.267 62.300 -0.013 0.000 0.859 28 V CB 1.499 33.192 31.823 -0.216 0.000 0.988 28 V HN 0.897 nan 8.190 nan 0.000 0.431 29 D N 3.905 124.391 120.400 0.143 0.000 2.701 29 D HA -0.245 4.391 4.640 -0.006 0.000 0.235 29 D C 0.754 177.166 176.300 0.186 0.000 1.155 29 D CA 1.486 55.586 54.000 0.167 0.000 0.649 29 D CB -1.106 39.821 40.800 0.210 0.000 1.050 29 D HN 1.010 nan 8.370 nan 0.000 0.425 30 N N -2.294 116.498 118.700 0.154 0.000 2.878 30 N HA -0.260 4.476 4.740 -0.006 0.000 0.247 30 N C -0.002 175.680 175.510 0.286 0.000 1.021 30 N CA 1.265 54.379 53.050 0.106 0.000 0.873 30 N CB -0.457 38.045 38.487 0.025 0.000 1.128 30 N HN 0.388 nan 8.380 nan 0.000 0.571 31 K N 1.492 122.131 120.400 0.398 0.000 2.274 31 K HA 0.259 4.576 4.320 -0.006 0.000 0.262 31 K C -0.468 176.390 176.600 0.429 0.000 0.961 31 K CA -0.533 56.010 56.287 0.425 0.000 0.833 31 K CB 1.125 33.845 32.500 0.366 0.000 1.102 31 K HN 0.133 nan 8.250 nan 0.000 0.436 32 E N 3.370 123.768 120.200 0.330 0.000 2.465 32 E HA -0.093 4.253 4.350 -0.006 0.000 0.260 32 E C -0.126 176.521 176.600 0.078 0.000 0.980 32 E CA 0.286 56.666 56.400 -0.033 0.000 0.927 32 E CB 0.348 29.987 29.700 -0.102 0.000 0.934 32 E HN 0.562 nan 8.360 nan 0.000 0.459 33 F N 3.825 123.647 119.950 -0.213 0.000 2.819 33 F HA 0.248 4.771 4.527 -0.007 0.000 0.325 33 F C -0.527 175.156 175.800 -0.196 0.000 1.041 33 F CA -0.155 57.694 58.000 -0.252 0.000 1.184 33 F CB 0.273 39.130 39.000 -0.239 0.000 1.019 33 F HN 0.146 nan 8.300 nan 0.000 0.590 34 V N -0.397 119.109 119.914 -0.680 0.000 3.087 34 V HA 0.734 4.850 4.120 -0.006 0.000 0.306 34 V C -1.065 174.968 176.094 -0.101 0.000 1.187 34 V CA -1.134 60.965 62.300 -0.335 0.000 0.999 34 V CB 1.889 33.503 31.823 -0.347 0.000 1.049 34 V HN 0.514 nan 8.190 nan 0.000 0.431 35 R N 2.203 122.755 120.500 0.087 0.000 2.626 35 R HA 0.719 5.055 4.340 -0.006 0.000 0.274 35 R C -2.554 173.736 176.300 -0.018 0.000 1.031 35 R CA -0.562 55.559 56.100 0.035 0.000 0.898 35 R CB 2.427 32.683 30.300 -0.074 0.000 1.222 35 R HN 0.923 nan 8.270 nan 0.000 0.455 36 F N 3.181 122.903 119.950 -0.381 0.000 2.529 36 F HA 0.499 5.023 4.527 -0.005 0.000 0.320 36 F C -1.455 174.166 175.800 -0.299 0.000 1.118 36 F CA -0.569 57.125 58.000 -0.511 0.000 0.915 36 F CB 1.930 40.312 39.000 -1.030 0.000 1.161 36 F HN 0.500 nan 8.300 nan 0.000 0.445 37 D N 2.802 122.776 120.400 -0.711 0.000 2.855 37 D HA 0.158 4.794 4.640 -0.006 0.000 0.241 37 D C 0.219 176.195 176.300 -0.541 0.000 1.277 37 D CA -0.093 53.659 54.000 -0.414 0.000 0.918 37 D CB 2.186 42.832 40.800 -0.256 0.000 1.462 37 D HN 0.552 nan 8.370 nan 0.000 0.559 38 S N 2.192 117.750 115.700 -0.236 0.000 2.555 38 S HA -0.092 4.374 4.470 -0.006 0.000 0.230 38 S C 0.918 175.448 174.600 -0.117 0.000 0.978 38 S CA 0.498 58.618 58.200 -0.133 0.000 0.934 38 S CB 0.171 63.458 63.200 0.145 0.000 0.766 38 S HN 0.336 nan 8.310 nan 0.000 0.533 39 D N 2.074 122.402 120.400 -0.121 0.000 2.355 39 D HA 0.376 5.012 4.640 -0.006 0.000 0.218 39 D C 0.897 177.127 176.300 -0.117 0.000 1.004 39 D CA 0.421 54.368 54.000 -0.088 0.000 0.880 39 D CB -0.018 40.741 40.800 -0.068 0.000 0.911 39 D HN 0.606 nan 8.370 nan 0.000 0.528 40 A N 0.445 123.156 122.820 -0.182 0.000 2.406 40 A HA 0.050 4.367 4.320 -0.006 0.000 0.243 40 A C 1.468 178.969 177.584 -0.139 0.000 1.082 40 A CA -0.207 51.724 52.037 -0.177 0.000 0.786 40 A CB 0.469 19.317 19.000 -0.252 0.000 1.029 40 A HN 0.082 nan 8.150 nan 0.000 0.495 41 E N 0.038 120.172 120.200 -0.111 0.000 2.110 41 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 41 E C -0.024 176.528 176.600 -0.081 0.000 0.988 41 E CA 1.187 57.538 56.400 -0.082 0.000 0.804 41 E CB 0.081 29.740 29.700 -0.068 0.000 0.745 41 E HN 0.626 nan 8.360 nan 0.000 0.458 42 N N 0.603 119.243 118.700 -0.101 0.000 2.790 42 N HA 0.200 4.937 4.740 -0.006 0.000 0.256 42 N C -2.870 172.562 175.510 -0.130 0.000 1.409 42 N CA -2.003 50.996 53.050 -0.086 0.000 0.799 42 N CB 1.078 39.527 38.487 -0.063 0.000 1.170 42 N HN -0.166 nan 8.380 nan 0.000 0.507 43 P HA 0.117 nan 4.420 nan 0.000 0.261 43 P C -0.579 176.595 177.300 -0.210 0.000 1.183 43 P CA 0.444 63.306 63.100 -0.396 0.000 0.761 43 P CB 0.460 31.887 31.700 -0.455 0.000 0.785 44 R N 2.299 122.650 120.500 -0.247 0.000 2.663 44 R HA 0.318 4.654 4.340 -0.006 0.000 0.267 44 R C -1.062 175.328 176.300 0.150 0.000 1.038 44 R CA -0.828 55.333 56.100 0.102 0.000 0.886 44 R CB 1.012 31.333 30.300 0.035 0.000 1.249 44 R HN 0.242 nan 8.270 nan 0.000 0.463 45 Y N 1.801 122.336 120.300 0.391 0.000 2.526 45 Y HA 0.085 4.631 4.550 -0.006 0.000 0.330 45 Y C 0.326 176.298 175.900 0.119 0.000 1.156 45 Y CA 0.928 59.224 58.100 0.326 0.000 1.419 45 Y CB 0.732 39.430 38.460 0.396 0.000 1.250 45 Y HN 0.259 nan 8.280 nan 0.000 0.540 46 E N 5.595 125.876 120.200 0.136 0.000 2.288 46 E HA 0.332 4.678 4.350 -0.006 0.000 0.268 46 E C -2.755 173.716 176.600 -0.215 0.000 0.885 46 E CA -2.222 54.023 56.400 -0.259 0.000 0.767 46 E CB 1.921 31.492 29.700 -0.216 0.000 1.220 46 E HN 0.286 nan 8.360 nan 0.000 0.427 47 P HA 0.189 nan 4.420 nan 0.000 0.272 47 P C 0.134 177.328 177.300 -0.177 0.000 1.223 47 P CA -0.195 62.806 63.100 -0.165 0.000 0.784 47 P CB 1.177 32.763 31.700 -0.191 0.000 0.923 48 R N 0.093 120.482 120.500 -0.184 0.000 2.539 48 R HA 0.410 4.746 4.340 -0.006 0.000 0.342 48 R C 0.047 176.230 176.300 -0.194 0.000 0.941 48 R CA -0.107 55.892 56.100 -0.168 0.000 1.146 48 R CB 1.082 31.293 30.300 -0.148 0.000 1.541 48 R HN 0.548 nan 8.270 nan 0.000 0.525 49 A N 1.638 124.254 122.820 -0.340 0.000 2.401 49 A HA 0.575 4.891 4.320 -0.006 0.000 0.310 49 A C -2.044 175.255 177.584 -0.474 0.000 1.075 49 A CA -1.345 50.409 52.037 -0.471 0.000 0.746 49 A CB 1.717 20.180 19.000 -0.896 0.000 1.277 49 A HN -0.192 nan 8.150 nan 0.000 0.425 50 P HA -0.130 nan 4.420 nan 0.000 0.218 50 P C 1.293 178.580 177.300 -0.023 0.000 1.149 50 P CA 1.262 64.305 63.100 -0.094 0.000 0.817 50 P CB -0.176 31.531 31.700 0.012 0.000 0.785 51 W N -1.408 119.934 121.300 0.070 0.000 2.632 51 W HA 0.040 4.696 4.660 -0.006 0.000 0.248 51 W C 0.911 177.495 176.519 0.108 0.000 1.259 51 W CA 0.038 57.429 57.345 0.076 0.000 1.288 51 W CB -1.453 28.045 29.460 0.063 0.000 1.136 51 W HN -0.126 nan 8.180 nan 0.000 0.640 52 M N 1.319 120.820 119.600 -0.164 0.000 2.558 52 M HA -0.019 4.457 4.480 -0.006 0.000 0.255 52 M C 1.705 178.140 176.300 0.224 0.000 1.113 52 M CA 0.779 56.081 55.300 0.003 0.000 1.097 52 M CB -0.784 31.755 32.600 -0.102 0.000 1.426 52 M HN -0.028 nan 8.290 nan 0.000 0.488 53 E N 0.512 120.799 120.200 0.145 0.000 2.333 53 E HA -0.171 4.176 4.350 -0.006 0.000 0.198 53 E C 1.710 178.429 176.600 0.199 0.000 1.007 53 E CA 0.750 57.248 56.400 0.163 0.000 0.845 53 E CB -0.170 29.575 29.700 0.075 0.000 0.766 53 E HN 0.642 nan 8.360 nan 0.000 0.507 54 Q N 0.552 120.462 119.800 0.184 0.000 2.226 54 Q HA -0.073 4.264 4.340 -0.006 0.000 0.204 54 Q C 0.398 176.475 176.000 0.129 0.000 0.975 54 Q CA 0.604 56.496 55.803 0.147 0.000 0.866 54 Q CB 0.038 28.863 28.738 0.146 0.000 0.915 54 Q HN 0.174 nan 8.270 nan 0.000 0.440 55 E N 1.157 121.426 120.200 0.114 0.000 2.360 55 E HA 0.199 4.545 4.350 -0.006 0.000 0.269 55 E C 0.161 176.868 176.600 0.177 0.000 1.022 55 E CA 0.083 56.455 56.400 -0.046 0.000 0.887 55 E CB 0.886 30.171 29.700 -0.692 0.000 0.990 55 E HN 0.196 nan 8.360 nan 0.000 0.426 56 G N 2.598 111.481 108.800 0.137 0.000 2.580 56 G HA2 0.193 4.149 3.960 -0.006 0.000 0.278 56 G HA3 0.193 4.149 3.960 -0.006 0.000 0.278 56 G C -1.615 173.481 174.900 0.327 0.000 1.212 56 G CA -1.060 44.172 45.100 0.222 0.000 0.939 56 G HN 0.270 nan 8.290 nan 0.000 0.513 57 P HA -0.109 nan 4.420 nan 0.000 0.217 57 P C 1.464 178.921 177.300 0.261 0.000 1.148 57 P CA 1.302 64.588 63.100 0.310 0.000 0.828 57 P CB 0.321 32.133 31.700 0.185 0.000 0.783 58 E N -1.946 118.363 120.200 0.181 0.000 2.047 58 E HA -0.214 4.133 4.350 -0.006 0.000 0.191 58 E C 1.970 178.616 176.600 0.077 0.000 0.987 58 E CA 0.624 57.095 56.400 0.118 0.000 0.799 58 E CB -0.535 29.223 29.700 0.095 0.000 0.752 58 E HN 0.191 nan 8.360 nan 0.000 0.449 59 Y N -0.218 120.032 120.300 -0.084 0.000 2.081 59 Y HA -0.309 4.237 4.550 -0.006 0.000 0.280 59 Y C 1.675 177.405 175.900 -0.283 0.000 1.163 59 Y CA 2.275 60.210 58.100 -0.276 0.000 1.135 59 Y CB -0.576 37.615 38.460 -0.449 0.000 0.970 59 Y HN 0.146 nan 8.280 nan 0.000 0.498 60 W N 0.306 121.713 121.300 0.178 0.000 2.363 60 W HA -0.134 4.523 4.660 -0.005 0.000 0.296 60 W C 2.500 179.027 176.519 0.015 0.000 1.212 60 W CA 1.188 58.588 57.345 0.092 0.000 1.260 60 W CB -0.458 29.103 29.460 0.168 0.000 1.131 60 W HN 0.137 nan 8.180 nan 0.000 0.530 61 E N 0.881 121.212 120.200 0.218 0.000 2.077 61 E HA -0.193 4.154 4.350 -0.006 0.000 0.193 61 E C 2.143 178.762 176.600 0.032 0.000 0.989 61 E CA 1.421 57.897 56.400 0.128 0.000 0.800 61 E CB -0.285 29.477 29.700 0.103 0.000 0.746 61 E HN 0.074 nan 8.360 nan 0.000 0.452 62 R N -0.031 120.430 120.500 -0.064 0.000 2.075 62 R HA -0.099 4.237 4.340 -0.006 0.000 0.232 62 R C 1.990 178.171 176.300 -0.198 0.000 1.126 62 R CA 1.358 57.376 56.100 -0.137 0.000 0.963 62 R CB -0.055 30.135 30.300 -0.184 0.000 0.858 62 R HN 0.178 nan 8.270 nan 0.000 0.435 63 E N -0.197 119.805 120.200 -0.329 0.000 2.058 63 E HA -0.159 4.188 4.350 -0.006 0.000 0.194 63 E C 1.931 178.573 176.600 0.069 0.000 0.997 63 E CA 1.739 57.939 56.400 -0.334 0.000 0.801 63 E CB -0.459 28.854 29.700 -0.645 0.000 0.746 63 E HN 0.331 nan 8.360 nan 0.000 0.450 64 T N 2.036 116.712 114.554 0.204 0.000 2.720 64 T HA -0.152 4.195 4.350 -0.006 0.000 0.268 64 T C 1.813 176.545 174.700 0.054 0.000 1.037 64 T CA 1.174 63.416 62.100 0.238 0.000 1.144 64 T CB -0.081 68.944 68.868 0.262 0.000 0.864 64 T HN 0.072 nan 8.240 nan 0.000 0.444 65 Q N 1.083 120.892 119.800 0.016 0.000 2.084 65 Q HA -0.012 4.325 4.340 -0.006 0.000 0.202 65 Q C 2.334 178.290 176.000 -0.074 0.000 0.978 65 Q CA 1.297 57.086 55.803 -0.023 0.000 0.844 65 Q CB -0.264 28.460 28.738 -0.022 0.000 0.898 65 Q HN 0.538 nan 8.270 nan 0.000 0.426 66 K N 0.374 120.717 120.400 -0.095 0.000 2.026 66 K HA -0.072 4.244 4.320 -0.006 0.000 0.208 66 K C 2.133 178.635 176.600 -0.163 0.000 1.048 66 K CA 1.105 57.317 56.287 -0.125 0.000 0.929 66 K CB -0.220 32.184 32.500 -0.161 0.000 0.713 66 K HN 0.139 nan 8.250 nan 0.000 0.439 67 A N 2.186 124.898 122.820 -0.181 0.000 1.892 67 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 67 A C 1.951 179.171 177.584 -0.606 0.000 1.188 67 A CA 1.945 53.684 52.037 -0.497 0.000 0.631 67 A CB -0.461 17.866 19.000 -1.121 0.000 0.822 67 A HN 0.251 nan 8.150 nan 0.000 0.447 68 K N -0.986 119.183 120.400 -0.386 0.000 2.147 68 K HA -0.088 4.229 4.320 -0.006 0.000 0.205 68 K C 2.070 178.566 176.600 -0.174 0.000 1.049 68 K CA 1.012 57.167 56.287 -0.220 0.000 0.936 68 K CB -0.391 32.072 32.500 -0.062 0.000 0.722 68 K HN 0.501 nan 8.250 nan 0.000 0.446 69 G N 0.846 109.560 108.800 -0.143 0.000 2.394 69 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.215 69 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.215 69 G C 1.387 176.260 174.900 -0.045 0.000 1.165 69 G CA 0.208 45.268 45.100 -0.067 0.000 0.784 69 G HN 0.138 nan 8.290 nan 0.000 0.535 70 Q N 0.277 119.989 119.800 -0.147 0.000 2.084 70 Q HA -0.119 4.218 4.340 -0.006 0.000 0.202 70 Q C 2.306 178.214 176.000 -0.154 0.000 0.978 70 Q CA 1.435 57.192 55.803 -0.077 0.000 0.844 70 Q CB -0.384 28.257 28.738 -0.161 0.000 0.898 70 Q HN 0.736 nan 8.270 nan 0.000 0.426 71 E N 0.170 119.989 120.200 -0.635 0.000 2.085 71 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 71 E C 1.893 178.466 176.600 -0.045 0.000 0.994 71 E CA 1.015 57.082 56.400 -0.555 0.000 0.801 71 E CB 0.285 29.728 29.700 -0.429 0.000 0.743 71 E HN 0.213 nan 8.360 nan 0.000 0.453 72 Q N -0.497 119.307 119.800 0.006 0.000 2.123 72 Q HA -0.161 4.175 4.340 -0.006 0.000 0.199 72 Q C 1.687 177.776 176.000 0.149 0.000 0.966 72 Q CA 1.252 57.097 55.803 0.070 0.000 0.845 72 Q CB -0.686 28.077 28.738 0.040 0.000 0.907 72 Q HN 0.496 nan 8.270 nan 0.000 0.439 73 W N 0.425 121.737 121.300 0.020 0.000 2.338 73 W HA -0.238 4.418 4.660 -0.006 0.000 0.304 73 W C 1.619 178.154 176.519 0.027 0.000 1.212 73 W CA 1.362 58.719 57.345 0.020 0.000 1.264 73 W CB -0.307 29.175 29.460 0.036 0.000 1.142 73 W HN 0.059 nan 8.180 nan 0.000 0.512 74 F N 0.233 120.419 119.950 0.394 0.000 2.146 74 F HA -0.120 4.404 4.527 -0.005 0.000 0.298 74 F C 2.719 178.558 175.800 0.066 0.000 1.096 74 F CA 2.126 60.304 58.000 0.297 0.000 1.275 74 F CB -1.170 38.064 39.000 0.389 0.000 1.008 74 F HN -0.181 nan 8.300 nan 0.000 0.480 75 R N 0.365 120.991 120.500 0.211 0.000 2.083 75 R HA -0.157 4.180 4.340 -0.006 0.000 0.237 75 R C 2.097 178.370 176.300 -0.046 0.000 1.137 75 R CA 1.948 58.098 56.100 0.083 0.000 0.951 75 R CB -0.638 29.700 30.300 0.063 0.000 0.851 75 R HN 0.169 nan 8.270 nan 0.000 0.434 76 V N 0.372 120.214 119.914 -0.121 0.000 2.358 76 V HA -0.200 3.916 4.120 -0.006 0.000 0.246 76 V C 2.321 178.205 176.094 -0.350 0.000 1.047 76 V CA 2.024 64.190 62.300 -0.224 0.000 1.035 76 V CB -0.287 31.382 31.823 -0.257 0.000 0.658 76 V HN 0.380 nan 8.190 nan 0.000 0.452 77 S N 0.058 115.458 115.700 -0.499 0.000 2.356 77 S HA -0.153 4.314 4.470 -0.006 0.000 0.223 77 S C 1.930 176.247 174.600 -0.472 0.000 1.032 77 S CA 1.245 59.065 58.200 -0.633 0.000 1.005 77 S CB -0.391 62.250 63.200 -0.932 0.000 0.867 77 S HN 0.310 nan 8.310 nan 0.000 0.449 78 L N 1.830 122.889 121.223 -0.274 0.000 2.013 78 L HA -0.068 4.268 4.340 -0.006 0.000 0.212 78 L C 2.441 179.163 176.870 -0.247 0.000 1.073 78 L CA 1.674 56.405 54.840 -0.181 0.000 0.753 78 L CB -1.091 40.978 42.059 0.018 0.000 0.890 78 L HN 0.270 nan 8.230 nan 0.000 0.432 79 R N -0.663 119.703 120.500 -0.222 0.000 2.081 79 R HA -0.162 4.174 4.340 -0.006 0.000 0.235 79 R C 2.011 178.110 176.300 -0.335 0.000 1.131 79 R CA 1.400 57.370 56.100 -0.217 0.000 0.960 79 R CB -0.006 30.194 30.300 -0.166 0.000 0.856 79 R HN 0.409 nan 8.270 nan 0.000 0.436 80 N N 0.744 119.169 118.700 -0.457 0.000 2.120 80 N HA -0.158 4.578 4.740 -0.006 0.000 0.188 80 N C 1.801 176.697 175.510 -1.022 0.000 1.024 80 N CA 1.163 53.798 53.050 -0.692 0.000 0.852 80 N CB -0.270 37.792 38.487 -0.709 0.000 1.003 80 N HN 0.219 nan 8.380 nan 0.000 0.424 81 L N -0.105 120.599 121.223 -0.864 0.000 2.083 81 L HA -0.120 4.217 4.340 -0.006 0.000 0.209 81 L C 1.991 178.623 176.870 -0.396 0.000 1.083 81 L CA 0.444 54.814 54.840 -0.784 0.000 0.752 81 L CB -0.344 41.114 42.059 -1.002 0.000 0.899 81 L HN 0.120 nan 8.230 nan 0.000 0.433 82 L N 0.104 121.129 121.223 -0.331 0.000 2.079 82 L HA -0.146 4.191 4.340 -0.006 0.000 0.210 82 L C 2.409 179.204 176.870 -0.126 0.000 1.081 82 L CA 2.039 56.774 54.840 -0.176 0.000 0.752 82 L CB -1.326 40.631 42.059 -0.170 0.000 0.896 82 L HN 0.211 nan 8.230 nan 0.000 0.433 83 G N -2.051 106.611 108.800 -0.230 0.000 2.414 83 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.215 83 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.215 83 G C 1.388 176.263 174.900 -0.042 0.000 1.188 83 G CA 0.668 45.678 45.100 -0.149 0.000 0.783 83 G HN 0.320 nan 8.290 nan 0.000 0.537 84 Y N 0.055 120.234 120.300 -0.202 0.000 2.151 84 Y HA -0.094 4.452 4.550 -0.006 0.000 0.284 84 Y C 2.146 177.869 175.900 -0.296 0.000 1.166 84 Y CA 0.255 58.167 58.100 -0.314 0.000 1.163 84 Y CB -0.986 37.164 38.460 -0.517 0.000 0.974 84 Y HN 0.306 nan 8.280 nan 0.000 0.511 85 Y N 0.034 120.393 120.300 0.099 0.000 2.493 85 Y HA 0.154 4.701 4.550 -0.006 0.000 0.275 85 Y C 0.556 176.485 175.900 0.049 0.000 1.183 85 Y CA -0.649 57.503 58.100 0.086 0.000 1.258 85 Y CB -0.655 37.879 38.460 0.122 0.000 1.108 85 Y HN 0.110 nan 8.280 nan 0.000 0.521 86 N N 1.589 120.367 118.700 0.131 0.000 2.716 86 N HA -0.246 4.491 4.740 -0.006 0.000 0.250 86 N C -0.583 174.977 175.510 0.084 0.000 1.033 86 N CA 0.847 53.945 53.050 0.080 0.000 0.727 86 N CB -0.937 37.590 38.487 0.068 0.000 0.950 86 N HN 0.565 nan 8.380 nan 0.000 0.541 87 Q N -0.061 119.788 119.800 0.083 0.000 2.227 87 Q HA 0.378 4.714 4.340 -0.006 0.000 0.245 87 Q C 0.320 176.346 176.000 0.044 0.000 0.926 87 Q CA -0.549 55.295 55.803 0.068 0.000 0.895 87 Q CB 0.994 29.752 28.738 0.034 0.000 1.230 87 Q HN 0.343 nan 8.270 nan 0.000 0.450 88 S N 0.444 116.186 115.700 0.070 0.000 2.528 88 S HA 0.540 5.006 4.470 -0.006 0.000 0.277 88 S C 0.012 174.660 174.600 0.080 0.000 1.297 88 S CA -0.949 57.288 58.200 0.061 0.000 1.052 88 S CB 1.143 64.379 63.200 0.060 0.000 0.917 88 S HN 0.664 nan 8.310 nan 0.000 0.492 89 A N 2.408 125.258 122.820 0.049 0.000 2.406 89 A HA 0.590 4.906 4.320 -0.006 0.000 0.243 89 A C 1.402 179.030 177.584 0.074 0.000 1.082 89 A CA -0.075 51.995 52.037 0.054 0.000 0.786 89 A CB -1.103 17.911 19.000 0.022 0.000 1.029 89 A HN 2.475 nan 8.150 nan 0.000 0.495 90 G N -0.208 108.642 108.800 0.084 0.000 2.212 90 G HA2 0.182 4.138 3.960 -0.006 0.000 0.255 90 G HA3 0.182 4.138 3.960 -0.006 0.000 0.255 90 G C 0.595 175.537 174.900 0.070 0.000 1.062 90 G CA 0.718 45.858 45.100 0.067 0.000 0.815 90 G HN 1.833 nan 8.290 nan 0.000 0.497 91 G N -0.932 107.941 108.800 0.122 0.000 2.938 91 G HA2 0.855 4.811 3.960 -0.006 0.000 0.258 91 G HA3 0.855 4.811 3.960 -0.006 0.000 0.258 91 G C 0.157 174.984 174.900 -0.121 0.000 1.356 91 G CA 0.427 45.530 45.100 0.006 0.000 1.052 91 G HN 1.671 nan 8.290 nan 0.000 0.550 92 S N -0.658 114.803 115.700 -0.399 0.000 2.456 92 S HA 0.663 5.130 4.470 -0.006 0.000 0.316 92 S C -0.941 173.284 174.600 -0.625 0.000 1.089 92 S CA -0.705 57.295 58.200 -0.333 0.000 1.101 92 S CB 0.823 63.907 63.200 -0.193 0.000 0.995 92 S HN 0.619 nan 8.310 nan 0.000 0.468 93 H N 1.827 120.902 119.070 0.009 0.000 2.961 93 H HA 0.580 5.132 4.556 -0.006 0.000 0.371 93 H C -0.618 174.731 175.328 0.036 0.000 1.190 93 H CA -0.589 55.447 56.048 -0.020 0.000 1.138 93 H CB 2.069 31.877 29.762 0.077 0.000 1.816 93 H HN 0.831 nan 8.280 nan 0.000 0.551 94 T N 0.111 114.728 114.554 0.105 0.000 2.876 94 T HA 0.524 4.870 4.350 -0.006 0.000 0.289 94 T C -0.678 174.187 174.700 0.275 0.000 1.014 94 T CA -0.915 61.281 62.100 0.160 0.000 0.986 94 T CB 1.917 70.835 68.868 0.083 0.000 1.021 94 T HN 0.220 nan 8.240 nan 0.000 0.458 95 L N 1.895 123.341 121.223 0.371 0.000 2.381 95 L HA 0.622 4.959 4.340 -0.006 0.000 0.274 95 L C -0.866 176.313 176.870 0.515 0.000 0.988 95 L CA -0.369 54.750 54.840 0.465 0.000 0.824 95 L CB 1.865 44.215 42.059 0.485 0.000 1.263 95 L HN 0.882 nan 8.230 nan 0.000 0.410 96 Q N 3.158 123.230 119.800 0.453 0.000 2.433 96 Q HA 0.670 5.006 4.340 -0.006 0.000 0.279 96 Q C -1.557 174.670 176.000 0.378 0.000 1.105 96 Q CA -0.710 55.323 55.803 0.384 0.000 0.815 96 Q CB 2.792 31.641 28.738 0.186 0.000 1.403 96 Q HN 0.656 nan 8.270 nan 0.000 0.435 97 Q N 1.525 121.467 119.800 0.237 0.000 2.315 97 Q HA 0.575 4.912 4.340 -0.006 0.000 0.273 97 Q C -1.782 174.156 176.000 -0.104 0.000 1.053 97 Q CA -0.417 55.342 55.803 -0.073 0.000 0.817 97 Q CB 1.861 30.618 28.738 0.032 0.000 1.326 97 Q HN 0.622 nan 8.270 nan 0.000 0.423 98 M N 2.196 121.671 119.600 -0.210 0.000 2.321 98 M HA 0.555 5.031 4.480 -0.006 0.000 0.315 98 M C -1.165 175.157 176.300 0.038 0.000 1.052 98 M CA -0.608 54.617 55.300 -0.124 0.000 0.936 98 M CB 2.356 34.755 32.600 -0.335 0.000 1.639 98 M HN 0.632 nan 8.290 nan 0.000 0.433 99 S N 0.853 116.695 115.700 0.237 0.000 2.595 99 S HA 1.025 5.491 4.470 -0.006 0.000 0.281 99 S C -0.287 174.578 174.600 0.442 0.000 1.117 99 S CA -0.738 57.639 58.200 0.295 0.000 0.873 99 S CB 2.451 65.808 63.200 0.262 0.000 1.108 99 S HN 1.090 nan 8.310 nan 0.000 0.477 100 G N -0.408 108.684 108.800 0.487 0.000 2.352 100 G HA2 0.441 4.397 3.960 -0.006 0.000 0.283 100 G HA3 0.441 4.397 3.960 -0.006 0.000 0.283 100 G C -1.306 173.882 174.900 0.479 0.000 1.308 100 G CA -0.104 45.286 45.100 0.483 0.000 0.892 100 G HN 1.688 nan 8.290 nan 0.000 0.504 101 c N -0.939 117.890 118.600 0.381 0.000 2.888 101 c HA 0.871 5.437 4.570 -0.006 0.000 0.308 101 c C -1.321 172.946 174.090 0.294 0.000 1.213 101 c CA -1.286 55.240 56.329 0.329 0.000 1.461 101 c CB 1.739 44.368 42.510 0.199 0.000 1.934 101 c HN 0.743 nan 8.230 nan 0.000 0.474 102 D N 1.744 122.315 120.400 0.286 0.000 2.192 102 D HA 0.625 5.261 4.640 -0.006 0.000 0.246 102 D C -0.530 175.851 176.300 0.135 0.000 1.042 102 D CA -0.039 54.083 54.000 0.203 0.000 0.847 102 D CB 1.908 42.832 40.800 0.208 0.000 1.186 102 D HN 0.558 nan 8.370 nan 0.000 0.461 103 L N 1.077 122.373 121.223 0.121 0.000 2.334 103 L HA 0.600 4.936 4.340 -0.006 0.000 0.273 103 L C 0.975 177.854 176.870 0.015 0.000 1.013 103 L CA -0.776 54.122 54.840 0.097 0.000 0.816 103 L CB 1.992 44.155 42.059 0.173 0.000 1.278 103 L HN 0.362 nan 8.230 nan 0.000 0.431 104 G N -0.192 108.576 108.800 -0.054 0.000 2.511 104 G HA2 0.302 4.259 3.960 -0.006 0.000 0.316 104 G HA3 0.302 4.259 3.960 -0.006 0.000 0.316 104 G C 0.777 175.460 174.900 -0.362 0.000 1.210 104 G CA -0.025 44.979 45.100 -0.161 0.000 0.969 104 G HN 0.702 nan 8.290 nan 0.000 0.492 105 S N -0.655 114.792 115.700 -0.421 0.000 2.507 105 S HA -0.105 4.361 4.470 -0.006 0.000 0.235 105 S C 1.239 175.275 174.600 -0.941 0.000 0.988 105 S CA 1.320 59.112 58.200 -0.679 0.000 0.944 105 S CB -0.036 62.917 63.200 -0.413 0.000 0.762 105 S HN 0.678 nan 8.310 nan 0.000 0.526 106 D N -0.357 119.683 120.400 -0.602 0.000 2.340 106 D HA -0.019 4.617 4.640 -0.006 0.000 0.217 106 D C 0.013 176.150 176.300 -0.272 0.000 1.081 106 D CA -0.481 53.258 54.000 -0.435 0.000 0.842 106 D CB -1.118 39.576 40.800 -0.175 0.000 0.934 106 D HN 0.645 nan 8.370 nan 0.000 0.511 107 W N -0.078 121.168 121.300 -0.090 0.000 3.456 107 W HA -0.225 4.431 4.660 -0.006 0.000 0.314 107 W C 0.138 176.620 176.519 -0.062 0.000 1.192 107 W CA -0.570 56.702 57.345 -0.121 0.000 0.654 107 W CB -1.872 27.488 29.460 -0.166 0.000 2.251 107 W HN -0.078 nan 8.180 nan 0.000 1.360 108 R N 1.045 121.592 120.500 0.078 0.000 2.486 108 R HA 0.458 4.795 4.340 -0.006 0.000 0.286 108 R C 0.198 176.524 176.300 0.044 0.000 0.999 108 R CA -1.274 54.859 56.100 0.054 0.000 0.993 108 R CB 1.080 31.389 30.300 0.015 0.000 1.084 108 R HN 0.049 nan 8.270 nan 0.000 0.487 109 L N 3.692 124.941 121.223 0.043 0.000 2.559 109 L HA -0.085 4.252 4.340 -0.006 0.000 0.274 109 L C 0.977 177.858 176.870 0.019 0.000 1.205 109 L CA 0.669 55.532 54.840 0.039 0.000 0.907 109 L CB 0.342 42.418 42.059 0.028 0.000 1.153 109 L HN 0.566 nan 8.230 nan 0.000 0.490 110 L N 4.182 125.420 121.223 0.025 0.000 2.253 110 L HA 0.234 4.570 4.340 -0.006 0.000 0.205 110 L C 0.901 177.765 176.870 -0.010 0.000 1.078 110 L CA 0.594 55.438 54.840 0.005 0.000 0.805 110 L CB -0.289 41.777 42.059 0.012 0.000 0.963 110 L HN 0.717 nan 8.230 nan 0.000 0.459 111 R N -0.992 119.509 120.500 0.001 0.000 2.594 111 R HA 0.491 4.828 4.340 -0.006 0.000 0.265 111 R C -0.946 175.275 176.300 -0.132 0.000 1.070 111 R CA -0.292 55.743 56.100 -0.109 0.000 0.909 111 R CB 2.009 32.214 30.300 -0.158 0.000 1.243 111 R HN 0.051 nan 8.270 nan 0.000 0.455 112 G N 2.077 110.729 108.800 -0.246 0.000 2.432 112 G HA2 0.603 4.559 3.960 -0.006 0.000 0.331 112 G HA3 0.603 4.559 3.960 -0.006 0.000 0.331 112 G C -1.750 172.945 174.900 -0.342 0.000 1.170 112 G CA -0.308 44.724 45.100 -0.113 0.000 0.943 112 G HN 0.370 nan 8.290 nan 0.000 0.483 113 Y N 0.535 120.907 120.300 0.120 0.000 2.425 113 Y HA 0.643 5.190 4.550 -0.005 0.000 0.344 113 Y C -0.365 175.593 175.900 0.097 0.000 0.969 113 Y CA -1.276 56.886 58.100 0.103 0.000 1.052 113 Y CB 2.704 41.235 38.460 0.119 0.000 1.215 113 Y HN 0.350 nan 8.280 nan 0.000 0.451 114 L N 5.332 126.664 121.223 0.180 0.000 2.611 114 L HA 0.409 4.745 4.340 -0.006 0.000 0.263 114 L C -1.562 175.363 176.870 0.092 0.000 0.969 114 L CA -0.340 54.536 54.840 0.061 0.000 0.894 114 L CB 1.398 43.452 42.059 -0.009 0.000 1.229 114 L HN 0.993 nan 8.230 nan 0.000 0.416 115 Q N 3.086 122.848 119.800 -0.064 0.000 2.462 115 Q HA 0.700 5.037 4.340 -0.006 0.000 0.285 115 Q C -1.857 174.036 176.000 -0.178 0.000 1.035 115 Q CA -0.830 55.014 55.803 0.067 0.000 0.799 115 Q CB 2.777 31.598 28.738 0.138 0.000 1.452 115 Q HN 0.340 nan 8.270 nan 0.000 0.404 116 F N -0.028 120.081 119.950 0.265 0.000 2.577 116 F HA 0.872 5.395 4.527 -0.006 0.000 0.318 116 F C -0.526 175.439 175.800 0.275 0.000 1.065 116 F CA -0.752 57.412 58.000 0.274 0.000 0.929 116 F CB 2.632 41.831 39.000 0.331 0.000 1.237 116 F HN 0.809 nan 8.300 nan 0.000 0.468 117 A N 1.487 124.577 122.820 0.450 0.000 2.449 117 A HA 0.699 5.016 4.320 -0.006 0.000 0.302 117 A C -2.444 175.361 177.584 0.368 0.000 1.048 117 A CA -0.594 51.660 52.037 0.362 0.000 0.708 117 A CB 1.227 20.361 19.000 0.224 0.000 1.274 117 A HN 0.660 nan 8.150 nan 0.000 0.410 118 Y N 1.539 121.936 120.300 0.162 0.000 2.341 118 Y HA 0.458 5.005 4.550 -0.006 0.000 0.338 118 Y C 0.408 176.338 175.900 0.050 0.000 0.965 118 Y CA -0.831 57.305 58.100 0.059 0.000 1.108 118 Y CB 1.136 39.570 38.460 -0.044 0.000 1.180 118 Y HN 0.910 nan 8.280 nan 0.000 0.458 119 E N 3.655 123.635 120.200 -0.367 0.000 2.586 119 E HA -0.247 4.099 4.350 -0.006 0.000 0.259 119 E C 1.058 177.598 176.600 -0.101 0.000 1.107 119 E CA 1.244 57.453 56.400 -0.319 0.000 0.754 119 E CB -1.727 27.689 29.700 -0.474 0.000 1.335 119 E HN 1.314 nan 8.360 nan 0.000 0.411 120 G N -0.351 108.448 108.800 -0.002 0.000 2.162 120 G HA2 -0.379 3.578 3.960 -0.006 0.000 0.260 120 G HA3 -0.379 3.578 3.960 -0.006 0.000 0.260 120 G C 0.216 175.147 174.900 0.052 0.000 0.976 120 G CA 0.835 45.954 45.100 0.032 0.000 0.655 120 G HN 0.320 nan 8.290 nan 0.000 0.533 121 R N 0.511 121.058 120.500 0.078 0.000 2.711 121 R HA 0.552 4.888 4.340 -0.006 0.000 0.284 121 R C -0.498 175.912 176.300 0.182 0.000 0.968 121 R CA -0.954 55.210 56.100 0.106 0.000 0.924 121 R CB 0.843 31.194 30.300 0.086 0.000 1.162 121 R HN 0.090 nan 8.270 nan 0.000 0.465 122 D N 1.431 121.930 120.400 0.166 0.000 2.533 122 D HA -0.104 4.532 4.640 -0.006 0.000 0.236 122 D C -0.092 176.378 176.300 0.283 0.000 1.137 122 D CA 0.729 54.852 54.000 0.206 0.000 0.867 122 D CB 0.507 41.397 40.800 0.149 0.000 1.170 122 D HN 0.498 nan 8.370 nan 0.000 0.474 123 Y N 2.786 123.208 120.300 0.202 0.000 2.583 123 Y HA 0.372 4.919 4.550 -0.006 0.000 0.270 123 Y C 0.226 176.209 175.900 0.139 0.000 1.113 123 Y CA 0.102 58.315 58.100 0.188 0.000 1.307 123 Y CB 0.676 39.267 38.460 0.218 0.000 1.369 123 Y HN 0.414 nan 8.280 nan 0.000 0.506 124 I N 0.673 121.401 120.570 0.263 0.000 2.827 124 I HA 0.656 4.823 4.170 -0.006 0.000 0.298 124 I C -1.856 174.533 176.117 0.453 0.000 1.235 124 I CA -0.996 60.410 61.300 0.176 0.000 1.021 124 I CB 2.064 40.011 38.000 -0.089 0.000 1.259 124 I HN 0.179 nan 8.210 nan 0.000 0.427 125 A N 6.061 129.169 122.820 0.480 0.000 2.486 125 A HA 0.665 4.982 4.320 -0.006 0.000 0.300 125 A C -1.851 176.043 177.584 0.518 0.000 1.048 125 A CA -0.519 51.808 52.037 0.483 0.000 0.696 125 A CB 1.702 20.868 19.000 0.276 0.000 1.278 125 A HN 0.613 nan 8.150 nan 0.000 0.405 126 L N 2.063 123.481 121.223 0.325 0.000 2.367 126 L HA 0.319 4.655 4.340 -0.006 0.000 0.275 126 L C 0.116 176.927 176.870 -0.099 0.000 1.129 126 L CA -0.075 54.652 54.840 -0.188 0.000 0.839 126 L CB 0.114 41.964 42.059 -0.349 0.000 1.133 126 L HN 0.719 nan 8.230 nan 0.000 0.453 127 N N 2.879 121.488 118.700 -0.151 0.000 2.354 127 N HA -0.024 4.712 4.740 -0.006 0.000 0.246 127 N C 0.740 176.180 175.510 -0.116 0.000 1.285 127 N CA -0.051 52.948 53.050 -0.085 0.000 0.925 127 N CB 0.398 38.843 38.487 -0.069 0.000 1.174 127 N HN 0.723 nan 8.380 nan 0.000 0.478 128 E N 0.166 120.309 120.200 -0.095 0.000 2.265 128 E HA -0.207 4.140 4.350 -0.006 0.000 0.196 128 E C 0.374 176.911 176.600 -0.105 0.000 0.996 128 E CA 1.078 57.406 56.400 -0.120 0.000 0.832 128 E CB 0.063 29.703 29.700 -0.099 0.000 0.756 128 E HN 0.560 nan 8.360 nan 0.000 0.491 129 D N 0.443 120.789 120.400 -0.089 0.000 2.350 129 D HA -0.198 4.439 4.640 -0.006 0.000 0.216 129 D C 1.073 177.321 176.300 -0.087 0.000 0.968 129 D CA 0.539 54.494 54.000 -0.075 0.000 0.894 129 D CB -0.338 40.425 40.800 -0.061 0.000 0.909 129 D HN 0.404 nan 8.370 nan 0.000 0.520 130 L N -1.710 119.439 121.223 -0.123 0.000 4.040 130 L HA -0.288 4.048 4.340 -0.006 0.000 0.410 130 L C 0.973 177.758 176.870 -0.142 0.000 1.187 130 L CA 0.786 55.550 54.840 -0.127 0.000 0.956 130 L CB -1.687 40.336 42.059 -0.060 0.000 2.022 130 L HN 0.181 nan 8.230 nan 0.000 0.897 131 K N -1.267 119.023 120.400 -0.183 0.000 2.556 131 K HA 0.166 4.482 4.320 -0.006 0.000 0.201 131 K C 0.803 177.282 176.600 -0.202 0.000 1.423 131 K CA 0.944 57.147 56.287 -0.139 0.000 1.010 131 K CB 1.090 33.552 32.500 -0.062 0.000 1.409 131 K HN 0.452 nan 8.250 nan 0.000 0.538 132 T N -1.952 112.455 114.554 -0.245 0.000 2.926 132 T HA 0.561 4.908 4.350 -0.006 0.000 0.289 132 T C -1.224 173.286 174.700 -0.317 0.000 1.054 132 T CA -0.823 61.160 62.100 -0.196 0.000 1.015 132 T CB 1.290 70.142 68.868 -0.027 0.000 1.167 132 T HN 0.092 nan 8.240 nan 0.000 0.526 133 W N 0.160 121.527 121.300 0.112 0.000 2.666 133 W HA 0.574 5.230 4.660 -0.006 0.000 0.334 133 W C -0.286 176.270 176.519 0.061 0.000 1.051 133 W CA -0.716 56.701 57.345 0.119 0.000 1.224 133 W CB 2.095 31.644 29.460 0.148 0.000 1.405 133 W HN 0.585 nan 8.180 nan 0.000 0.513 134 T N 2.665 117.402 114.554 0.305 0.000 2.758 134 T HA 0.633 4.979 4.350 -0.006 0.000 0.285 134 T C -0.270 174.507 174.700 0.129 0.000 0.981 134 T CA -0.397 61.805 62.100 0.171 0.000 0.965 134 T CB 0.715 69.656 68.868 0.121 0.000 0.927 134 T HN 0.470 nan 8.240 nan 0.000 0.448 135 A N 2.098 124.934 122.820 0.028 0.000 2.317 135 A HA 0.767 5.084 4.320 -0.006 0.000 0.327 135 A C 1.060 178.591 177.584 -0.090 0.000 1.178 135 A CA -0.686 51.287 52.037 -0.107 0.000 0.817 135 A CB 0.791 19.663 19.000 -0.215 0.000 1.189 135 A HN 0.927 nan 8.150 nan 0.000 0.489 136 A N 1.729 124.483 122.820 -0.110 0.000 2.238 136 A HA 0.405 4.722 4.320 -0.006 0.000 0.210 136 A C 0.311 177.881 177.584 -0.023 0.000 1.179 136 A CA 0.885 52.906 52.037 -0.027 0.000 0.827 136 A CB -0.105 18.916 19.000 0.035 0.000 0.856 136 A HN 0.799 nan 8.150 nan 0.000 0.488 137 D N -2.737 117.612 120.400 -0.085 0.000 2.596 137 D HA 0.429 5.065 4.640 -0.006 0.000 0.234 137 D C 1.010 177.244 176.300 -0.111 0.000 1.181 137 D CA -0.628 53.352 54.000 -0.032 0.000 0.856 137 D CB 0.974 41.783 40.800 0.014 0.000 1.498 137 D HN -0.169 nan 8.370 nan 0.000 0.446 138 M N 0.840 120.393 119.600 -0.078 0.000 2.117 138 M HA -0.043 4.433 4.480 -0.006 0.000 0.262 138 M C 1.913 178.060 176.300 -0.255 0.000 1.065 138 M CA 1.296 56.511 55.300 -0.140 0.000 1.114 138 M CB -1.202 31.340 32.600 -0.096 0.000 1.361 138 M HN 0.590 nan 8.290 nan 0.000 0.408 139 A N 0.077 122.720 122.820 -0.294 0.000 1.908 139 A HA -0.044 4.272 4.320 -0.006 0.000 0.218 139 A C 2.321 179.605 177.584 -0.499 0.000 1.181 139 A CA 2.104 53.855 52.037 -0.478 0.000 0.627 139 A CB -0.872 17.720 19.000 -0.680 0.000 0.818 139 A HN 0.501 nan 8.150 nan 0.000 0.445 140 A N -1.233 121.265 122.820 -0.537 0.000 2.119 140 A HA -0.081 4.236 4.320 -0.006 0.000 0.217 140 A C 1.975 179.207 177.584 -0.585 0.000 1.153 140 A CA 1.242 52.732 52.037 -0.913 0.000 0.692 140 A CB -0.319 17.982 19.000 -1.165 0.000 0.799 140 A HN 0.528 nan 8.150 nan 0.000 0.458 141 Q N -0.234 119.315 119.800 -0.417 0.000 2.224 141 Q HA -0.065 4.271 4.340 -0.006 0.000 0.203 141 Q C 1.954 177.742 176.000 -0.355 0.000 0.970 141 Q CA 1.055 56.667 55.803 -0.317 0.000 0.865 141 Q CB -0.362 28.241 28.738 -0.226 0.000 0.922 141 Q HN 0.787 nan 8.270 nan 0.000 0.445 142 I N 0.498 120.786 120.570 -0.470 0.000 2.163 142 I HA -0.255 3.912 4.170 -0.006 0.000 0.240 142 I C 2.189 178.017 176.117 -0.483 0.000 1.081 142 I CA 1.322 62.318 61.300 -0.508 0.000 1.353 142 I CB -0.507 36.994 38.000 -0.831 0.000 1.054 142 I HN 0.134 nan 8.210 nan 0.000 0.407 143 T N 0.472 114.681 114.554 -0.575 0.000 2.635 143 T HA -0.286 4.061 4.350 -0.006 0.000 0.267 143 T C 2.006 176.216 174.700 -0.817 0.000 1.040 143 T CA 1.772 63.429 62.100 -0.739 0.000 1.156 143 T CB -0.397 67.993 68.868 -0.797 0.000 0.863 143 T HN 0.308 nan 8.240 nan 0.000 0.430 144 R N 0.908 121.036 120.500 -0.620 0.000 2.096 144 R HA -0.118 4.219 4.340 -0.006 0.000 0.240 144 R C 2.579 178.764 176.300 -0.192 0.000 1.139 144 R CA 1.556 57.413 56.100 -0.406 0.000 0.952 144 R CB -0.129 30.048 30.300 -0.205 0.000 0.854 144 R HN 0.361 nan 8.270 nan 0.000 0.436 145 R N 0.283 120.677 120.500 -0.176 0.000 2.081 145 R HA -0.091 4.246 4.340 -0.006 0.000 0.235 145 R C 2.403 178.681 176.300 -0.037 0.000 1.131 145 R CA 1.696 57.748 56.100 -0.079 0.000 0.960 145 R CB -0.165 30.074 30.300 -0.102 0.000 0.856 145 R HN 0.256 nan 8.270 nan 0.000 0.436 146 K N -0.538 119.803 120.400 -0.098 0.000 2.097 146 K HA -0.159 4.158 4.320 -0.006 0.000 0.206 146 K C 1.634 178.366 176.600 0.221 0.000 1.049 146 K CA 1.128 57.426 56.287 0.018 0.000 0.933 146 K CB -0.017 32.468 32.500 -0.024 0.000 0.717 146 K HN 0.258 nan 8.250 nan 0.000 0.442 147 W N 1.540 122.769 121.300 -0.118 0.000 2.863 147 W HA 0.070 4.727 4.660 -0.006 0.000 0.258 147 W C 1.548 178.120 176.519 0.088 0.000 1.298 147 W CA 0.010 57.307 57.345 -0.080 0.000 1.451 147 W CB -0.252 28.994 29.460 -0.357 0.000 1.107 147 W HN 0.166 nan 8.180 nan 0.000 0.641 148 E N -0.066 120.310 120.200 0.294 0.000 2.107 148 E HA -0.180 4.167 4.350 -0.006 0.000 0.191 148 E C 1.903 178.612 176.600 0.180 0.000 0.982 148 E CA 1.018 57.577 56.400 0.266 0.000 0.809 148 E CB -0.109 29.713 29.700 0.202 0.000 0.756 148 E HN 0.367 nan 8.360 nan 0.000 0.459 149 Q N 0.176 120.060 119.800 0.139 0.000 2.119 149 Q HA -0.099 4.238 4.340 -0.006 0.000 0.201 149 Q C 2.243 178.302 176.000 0.099 0.000 0.972 149 Q CA 1.624 57.486 55.803 0.098 0.000 0.847 149 Q CB 0.050 28.829 28.738 0.069 0.000 0.903 149 Q HN 0.188 nan 8.270 nan 0.000 0.433 150 S N -1.140 114.634 115.700 0.123 0.000 2.558 150 S HA 0.167 4.633 4.470 -0.006 0.000 0.217 150 S C 1.331 175.976 174.600 0.076 0.000 0.975 150 S CA 0.309 58.557 58.200 0.080 0.000 0.912 150 S CB 0.439 63.674 63.200 0.059 0.000 0.776 150 S HN 0.473 nan 8.310 nan 0.000 0.526 151 G N 1.004 109.886 108.800 0.136 0.000 2.246 151 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.273 151 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.273 151 G C 0.848 175.838 174.900 0.150 0.000 1.055 151 G CA 0.184 45.373 45.100 0.149 0.000 0.851 151 G HN 1.115 nan 8.290 nan 0.000 0.500 152 A N -0.265 122.662 122.820 0.179 0.000 1.933 152 A HA 0.321 4.637 4.320 -0.006 0.000 0.218 152 A C 2.837 180.652 177.584 0.385 0.000 1.175 152 A CA 2.398 54.484 52.037 0.081 0.000 0.628 152 A CB -0.689 18.186 19.000 -0.208 0.000 0.814 152 A HN 1.917 nan 8.150 nan 0.000 0.444 153 A N -0.087 123.101 122.820 0.613 0.000 1.940 153 A HA -0.213 4.103 4.320 -0.006 0.000 0.219 153 A C 1.899 179.611 177.584 0.214 0.000 1.176 153 A CA 1.777 54.036 52.037 0.371 0.000 0.631 153 A CB -0.517 18.503 19.000 0.035 0.000 0.814 153 A HN 0.661 nan 8.150 nan 0.000 0.446 154 E N -1.576 118.723 120.200 0.166 0.000 2.072 154 E HA -0.219 4.128 4.350 -0.006 0.000 0.191 154 E C 1.900 178.555 176.600 0.093 0.000 0.985 154 E CA 1.292 57.754 56.400 0.104 0.000 0.801 154 E CB -0.307 29.443 29.700 0.083 0.000 0.750 154 E HN 0.919 nan 8.360 nan 0.000 0.452 155 H N -0.445 118.597 119.070 -0.047 0.000 2.319 155 H HA -0.199 4.353 4.556 -0.006 0.000 0.299 155 H C 1.591 176.856 175.328 -0.106 0.000 1.092 155 H CA 1.944 57.897 56.048 -0.158 0.000 1.302 155 H CB -0.058 29.486 29.762 -0.365 0.000 1.373 155 H HN 0.155 nan 8.280 nan 0.000 0.497 156 Y N 0.662 121.114 120.300 0.254 0.000 2.263 156 Y HA -0.082 4.465 4.550 -0.006 0.000 0.292 156 Y C 2.714 178.713 175.900 0.166 0.000 1.130 156 Y CA 1.315 59.551 58.100 0.227 0.000 1.179 156 Y CB -0.361 38.261 38.460 0.270 0.000 0.998 156 Y HN 0.214 nan 8.280 nan 0.000 0.532 157 K N 0.588 121.129 120.400 0.234 0.000 2.063 157 K HA -0.214 4.103 4.320 -0.006 0.000 0.208 157 K C 2.277 178.931 176.600 0.091 0.000 1.048 157 K CA 1.370 57.732 56.287 0.125 0.000 0.928 157 K CB -0.333 32.206 32.500 0.065 0.000 0.713 157 K HN 0.255 nan 8.250 nan 0.000 0.442 158 A N 0.354 123.208 122.820 0.057 0.000 1.933 158 A HA -0.199 4.117 4.320 -0.006 0.000 0.218 158 A C 2.053 179.656 177.584 0.033 0.000 1.175 158 A CA 1.493 53.540 52.037 0.017 0.000 0.628 158 A CB -0.835 18.146 19.000 -0.031 0.000 0.814 158 A HN 0.642 nan 8.150 nan 0.000 0.444 159 Y N 0.438 120.712 120.300 -0.042 0.000 2.163 159 Y HA -0.099 4.447 4.550 -0.006 0.000 0.288 159 Y C 1.875 177.831 175.900 0.093 0.000 1.136 159 Y CA 1.795 59.902 58.100 0.011 0.000 1.147 159 Y CB -0.313 38.159 38.460 0.020 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.509 160 L N 0.120 121.374 121.223 0.051 0.000 2.056 160 L HA -0.174 4.162 4.340 -0.006 0.000 0.207 160 L C 2.191 179.027 176.870 -0.056 0.000 1.078 160 L CA 1.806 56.637 54.840 -0.015 0.000 0.749 160 L CB -0.494 41.654 42.059 0.149 0.000 0.901 160 L HN 0.261 nan 8.230 nan 0.000 0.433 161 E N -0.470 119.718 120.200 -0.020 0.000 2.371 161 E HA -0.024 4.322 4.350 -0.006 0.000 0.194 161 E C 1.750 178.335 176.600 -0.026 0.000 1.012 161 E CA 0.603 56.995 56.400 -0.013 0.000 0.860 161 E CB 0.131 29.832 29.700 0.003 0.000 0.811 161 E HN 0.549 nan 8.360 nan 0.000 0.502 162 G N 0.926 109.695 108.800 -0.052 0.000 2.495 162 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.219 162 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.219 162 G C 1.135 176.012 174.900 -0.038 0.000 1.875 162 G CA -0.059 45.022 45.100 -0.032 0.000 0.757 162 G HN 0.069 nan 8.290 nan 0.000 0.682 163 E N -0.514 119.664 120.200 -0.037 0.000 2.086 163 E HA -0.222 4.125 4.350 -0.006 0.000 0.200 163 E C 2.468 179.072 176.600 0.007 0.000 1.012 163 E CA 1.535 57.984 56.400 0.082 0.000 0.812 163 E CB -0.306 29.447 29.700 0.087 0.000 0.743 163 E HN 0.342 nan 8.360 nan 0.000 0.453 164 c N -0.359 118.011 118.600 -0.383 0.000 2.413 164 c HA -0.146 4.420 4.570 -0.006 0.000 0.277 164 c C 2.671 176.776 174.090 0.026 0.000 1.228 164 c CA 1.182 57.376 56.329 -0.226 0.000 1.731 164 c CB -0.925 41.373 42.510 -0.353 0.000 2.042 164 c HN 0.353 nan 8.230 nan 0.000 0.468 165 V N 0.612 120.525 119.914 -0.003 0.000 2.343 165 V HA -0.197 3.919 4.120 -0.006 0.000 0.247 165 V C 2.385 178.491 176.094 0.020 0.000 1.051 165 V CA 2.439 64.765 62.300 0.043 0.000 1.036 165 V CB -0.766 31.080 31.823 0.039 0.000 0.654 165 V HN 0.619 nan 8.190 nan 0.000 0.451 166 E N -1.261 118.922 120.200 -0.027 0.000 2.047 166 E HA -0.219 4.128 4.350 -0.006 0.000 0.191 166 E C 2.065 178.458 176.600 -0.345 0.000 0.987 166 E CA 1.618 57.915 56.400 -0.172 0.000 0.799 166 E CB -0.210 29.370 29.700 -0.201 0.000 0.752 166 E HN 0.699 nan 8.360 nan 0.000 0.449 167 W N 0.871 122.045 121.300 -0.209 0.000 2.381 167 W HA -0.105 4.551 4.660 -0.006 0.000 0.301 167 W C 2.183 178.335 176.519 -0.611 0.000 1.205 167 W CA 0.205 57.278 57.345 -0.454 0.000 1.285 167 W CB -0.667 28.601 29.460 -0.320 0.000 1.133 167 W HN 0.107 nan 8.180 nan 0.000 0.521 168 L N 0.208 121.421 121.223 -0.016 0.000 2.021 168 L HA -0.307 4.030 4.340 -0.006 0.000 0.215 168 L C 2.380 179.226 176.870 -0.041 0.000 1.074 168 L CA 2.568 57.442 54.840 0.057 0.000 0.760 168 L CB -1.555 40.585 42.059 0.135 0.000 0.889 168 L HN 0.253 nan 8.230 nan 0.000 0.433 169 H N -0.803 118.131 119.070 -0.227 0.000 2.321 169 H HA -0.218 4.335 4.556 -0.006 0.000 0.300 169 H C 2.505 177.584 175.328 -0.414 0.000 1.087 169 H CA 1.490 57.325 56.048 -0.356 0.000 1.319 169 H CB 0.064 29.531 29.762 -0.492 0.000 1.379 169 H HN 0.359 nan 8.280 nan 0.000 0.501 170 R N -0.166 120.084 120.500 -0.417 0.000 2.091 170 R HA -0.202 4.134 4.340 -0.006 0.000 0.238 170 R C 1.786 177.962 176.300 -0.205 0.000 1.136 170 R CA 1.963 57.786 56.100 -0.463 0.000 0.959 170 R CB -0.375 29.517 30.300 -0.679 0.000 0.856 170 R HN 0.388 nan 8.270 nan 0.000 0.437 171 Y N 0.926 121.198 120.300 -0.047 0.000 2.274 171 Y HA -0.121 4.426 4.550 -0.005 0.000 0.290 171 Y C 2.165 177.852 175.900 -0.356 0.000 1.145 171 Y CA 0.756 58.818 58.100 -0.064 0.000 1.203 171 Y CB -0.538 37.937 38.460 0.025 0.000 0.984 171 Y HN 0.055 nan 8.280 nan 0.000 0.533 172 L N -0.395 120.733 121.223 -0.159 0.000 2.093 172 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 172 L C 2.296 179.023 176.870 -0.238 0.000 1.085 172 L CA 1.362 56.042 54.840 -0.266 0.000 0.755 172 L CB -0.460 41.455 42.059 -0.241 0.000 0.904 172 L HN 0.105 nan 8.230 nan 0.000 0.435 173 K N -0.059 120.231 120.400 -0.183 0.000 2.025 173 K HA -0.107 4.210 4.320 -0.006 0.000 0.207 173 K C 1.935 178.446 176.600 -0.148 0.000 1.049 173 K CA 1.338 57.524 56.287 -0.169 0.000 0.933 173 K CB -0.105 32.256 32.500 -0.231 0.000 0.714 173 K HN 0.224 nan 8.250 nan 0.000 0.438 174 N N 0.226 118.854 118.700 -0.120 0.000 2.166 174 N HA -0.086 4.650 4.740 -0.006 0.000 0.186 174 N C 1.204 176.653 175.510 -0.102 0.000 1.019 174 N CA 1.222 54.257 53.050 -0.025 0.000 0.856 174 N CB -0.285 38.296 38.487 0.156 0.000 0.993 174 N HN 0.201 nan 8.380 nan 0.000 0.426 175 G N 0.429 108.942 108.800 -0.479 0.000 3.943 175 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.275 175 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.275 175 G C 1.002 175.615 174.900 -0.478 0.000 1.234 175 G CA -0.386 44.195 45.100 -0.864 0.000 1.522 175 G HN 0.153 nan 8.290 nan 0.000 0.636 176 N N 1.922 120.486 118.700 -0.226 0.000 2.011 176 N HA -0.208 4.529 4.740 -0.006 0.000 0.199 176 N C 2.336 177.793 175.510 -0.088 0.000 1.047 176 N CA 2.401 55.372 53.050 -0.131 0.000 0.863 176 N CB -0.256 38.191 38.487 -0.066 0.000 1.056 176 N HN 0.277 nan 8.380 nan 0.000 0.427 177 A N -0.553 122.238 122.820 -0.049 0.000 1.825 177 A HA -0.070 4.247 4.320 -0.006 0.000 0.214 177 A C 2.337 179.914 177.584 -0.012 0.000 1.206 177 A CA 2.572 54.603 52.037 -0.010 0.000 0.609 177 A CB -1.521 17.488 19.000 0.015 0.000 0.851 177 A HN 0.480 nan 8.150 nan 0.000 0.445 178 T N 0.916 115.466 114.554 -0.006 0.000 2.567 178 T HA -0.279 4.068 4.350 -0.006 0.000 0.261 178 T C 1.755 176.457 174.700 0.003 0.000 1.123 178 T CA 2.107 64.225 62.100 0.030 0.000 1.166 178 T CB -0.756 68.196 68.868 0.141 0.000 0.860 178 T HN 0.331 nan 8.240 nan 0.000 0.436 179 L N -0.358 120.803 121.223 -0.103 0.000 2.191 179 L HA -0.022 4.315 4.340 -0.006 0.000 0.212 179 L C 2.106 179.014 176.870 0.063 0.000 1.103 179 L CA 0.562 55.369 54.840 -0.054 0.000 0.769 179 L CB -0.241 41.675 42.059 -0.238 0.000 0.908 179 L HN 0.189 nan 8.230 nan 0.000 0.438 180 L N -0.298 120.954 121.223 0.049 0.000 2.616 180 L HA 0.122 4.459 4.340 -0.006 0.000 0.229 180 L C 1.209 178.150 176.870 0.118 0.000 1.110 180 L CA 0.278 55.177 54.840 0.098 0.000 0.884 180 L CB -0.285 41.816 42.059 0.071 0.000 1.115 180 L HN 0.190 nan 8.230 nan 0.000 0.481 181 R N 0.104 120.671 120.500 0.111 0.000 2.489 181 R HA 0.352 4.688 4.340 -0.006 0.000 0.287 181 R C -0.170 176.263 176.300 0.222 0.000 1.053 181 R CA 0.296 56.472 56.100 0.127 0.000 1.036 181 R CB 0.010 30.360 30.300 0.083 0.000 0.966 181 R HN 0.232 nan 8.270 nan 0.000 0.432 182 T N -0.272 114.420 114.554 0.229 0.000 2.918 182 T HA 0.365 4.712 4.350 -0.006 0.000 0.286 182 T C -0.667 174.209 174.700 0.293 0.000 1.026 182 T CA -1.066 61.233 62.100 0.332 0.000 1.031 182 T CB 1.676 70.710 68.868 0.276 0.000 1.046 182 T HN 0.615 nan 8.240 nan 0.000 0.479 183 D N 1.758 122.376 120.400 0.363 0.000 2.408 183 D HA 0.382 5.019 4.640 -0.006 0.000 0.243 183 D C -0.377 176.062 176.300 0.232 0.000 1.075 183 D CA -0.403 53.750 54.000 0.254 0.000 0.832 183 D CB 2.095 43.035 40.800 0.233 0.000 1.162 183 D HN 0.512 nan 8.370 nan 0.000 0.515 184 S N 2.606 118.406 115.700 0.167 0.000 2.580 184 S HA 0.309 4.776 4.470 -0.006 0.000 0.274 184 S C -2.114 172.521 174.600 0.059 0.000 1.329 184 S CA -0.968 57.297 58.200 0.107 0.000 1.036 184 S CB 0.942 64.210 63.200 0.113 0.000 0.919 184 S HN 0.355 nan 8.310 nan 0.000 0.515 185 P HA 0.153 nan 4.420 nan 0.000 0.271 185 P C -1.045 176.308 177.300 0.088 0.000 1.216 185 P CA -0.286 62.856 63.100 0.070 0.000 0.776 185 P CB 0.426 32.056 31.700 -0.116 0.000 0.881 186 K N 1.566 122.052 120.400 0.144 0.000 2.183 186 K HA 0.695 5.012 4.320 -0.006 0.000 0.274 186 K C -0.214 176.501 176.600 0.193 0.000 1.009 186 K CA -0.688 55.676 56.287 0.129 0.000 0.888 186 K CB 1.784 34.350 32.500 0.110 0.000 1.078 186 K HN 0.485 nan 8.250 nan 0.000 0.459 187 A N 2.996 125.923 122.820 0.178 0.000 2.413 187 A HA 0.659 4.976 4.320 -0.006 0.000 0.307 187 A C -1.128 176.646 177.584 0.316 0.000 1.087 187 A CA -0.704 51.475 52.037 0.236 0.000 0.750 187 A CB 1.086 20.151 19.000 0.109 0.000 1.296 187 A HN 0.961 nan 8.150 nan 0.000 0.423 188 H N -1.013 118.174 119.070 0.196 0.000 3.042 188 H HA 0.649 5.202 4.556 -0.005 0.000 0.346 188 H C -2.216 173.316 175.328 0.341 0.000 1.294 188 H CA -0.876 55.293 56.048 0.201 0.000 1.141 188 H CB 0.601 30.443 29.762 0.132 0.000 1.872 188 H HN 0.464 nan 8.280 nan 0.000 0.541 189 V N 2.238 122.352 119.914 0.335 0.000 2.483 189 V HA 0.465 4.581 4.120 -0.006 0.000 0.295 189 V C 0.514 176.894 176.094 0.477 0.000 1.035 189 V CA -0.132 62.408 62.300 0.399 0.000 0.896 189 V CB 1.544 33.667 31.823 0.501 0.000 0.986 189 V HN 1.053 nan 8.190 nan 0.000 0.447 190 T N 0.846 115.595 114.554 0.326 0.000 2.942 190 T HA 0.704 5.050 4.350 -0.006 0.000 0.289 190 T C -0.856 173.589 174.700 -0.425 0.000 1.044 190 T CA -0.724 61.430 62.100 0.089 0.000 1.023 190 T CB 1.826 70.814 68.868 0.201 0.000 1.123 190 T HN 0.835 nan 8.240 nan 0.000 0.512 191 H N -0.181 118.250 119.070 -1.066 0.000 2.759 191 H HA 0.587 5.139 4.556 -0.007 0.000 0.354 191 H C -1.446 173.274 175.328 -1.013 0.000 1.074 191 H CA -0.620 54.719 56.048 -1.182 0.000 1.226 191 H CB 1.178 29.819 29.762 -1.868 0.000 1.648 191 H HN 0.876 nan 8.280 nan 0.000 0.529 192 H N 4.155 122.929 119.070 -0.494 0.000 2.806 192 H HA 0.296 4.848 4.556 -0.007 0.000 0.367 192 H C -2.548 172.596 175.328 -0.306 0.000 1.136 192 H CA -2.056 53.836 56.048 -0.260 0.000 1.178 192 H CB 1.778 31.409 29.762 -0.219 0.000 1.718 192 H HN 0.514 nan 8.280 nan 0.000 0.540 193 P HA 0.162 nan 4.420 nan 0.000 0.270 193 P C -0.269 176.978 177.300 -0.089 0.000 1.223 193 P CA -0.099 62.961 63.100 -0.066 0.000 0.785 193 P CB 1.705 33.399 31.700 -0.010 0.000 0.923 194 R N -0.192 120.249 120.500 -0.098 0.000 3.519 194 R HA 0.378 4.715 4.340 -0.006 0.000 0.258 194 R C 0.078 176.335 176.300 -0.070 0.000 1.147 194 R CA -0.438 55.605 56.100 -0.095 0.000 0.950 194 R CB 0.483 30.704 30.300 -0.133 0.000 1.538 194 R HN 0.569 nan 8.270 nan 0.000 0.427 195 S N 0.710 116.369 115.700 -0.069 0.000 2.617 195 S HA 0.157 4.623 4.470 -0.006 0.000 0.255 195 S C -0.137 174.437 174.600 -0.044 0.000 1.318 195 S CA -0.471 57.700 58.200 -0.050 0.000 0.978 195 S CB 0.243 63.414 63.200 -0.047 0.000 0.961 195 S HN 0.403 nan 8.310 nan 0.000 0.582 196 K N 0.985 121.366 120.400 -0.031 0.000 2.366 196 K HA 0.136 4.453 4.320 -0.006 0.000 0.272 196 K C 1.271 177.856 176.600 -0.026 0.000 1.151 196 K CA 1.065 57.338 56.287 -0.024 0.000 1.173 196 K CB -0.801 31.689 32.500 -0.017 0.000 0.853 196 K HN 1.075 nan 8.250 nan 0.000 0.473 197 G N 2.894 111.679 108.800 -0.024 0.000 2.143 197 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.249 197 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.249 197 G C -0.284 174.593 174.900 -0.039 0.000 0.981 197 G CA 0.120 45.207 45.100 -0.021 0.000 0.665 197 G HN 0.635 nan 8.290 nan 0.000 0.528 198 E N -0.672 119.489 120.200 -0.065 0.000 2.312 198 E HA 0.679 5.026 4.350 -0.006 0.000 0.267 198 E C -0.086 176.420 176.600 -0.156 0.000 0.894 198 E CA -0.579 55.757 56.400 -0.107 0.000 0.773 198 E CB 2.945 32.581 29.700 -0.108 0.000 1.241 198 E HN 0.802 nan 8.360 nan 0.000 0.432 199 V N -1.705 118.063 119.914 -0.244 0.000 3.102 199 V HA 0.668 4.785 4.120 -0.006 0.000 0.312 199 V C -0.410 175.421 176.094 -0.439 0.000 1.135 199 V CA -0.729 61.343 62.300 -0.380 0.000 1.022 199 V CB 1.921 33.391 31.823 -0.588 0.000 1.056 199 V HN 0.610 nan 8.190 nan 0.000 0.436 200 T N 3.525 117.800 114.554 -0.465 0.000 2.794 200 T HA 0.696 5.043 4.350 -0.006 0.000 0.280 200 T C -0.422 173.977 174.700 -0.502 0.000 0.987 200 T CA -0.226 61.628 62.100 -0.410 0.000 0.993 200 T CB 0.898 69.613 68.868 -0.255 0.000 0.939 200 T HN 0.622 nan 8.240 nan 0.000 0.449 201 L N 3.401 124.301 121.223 -0.539 0.000 2.307 201 L HA 0.676 5.012 4.340 -0.006 0.000 0.284 201 L C 0.164 176.901 176.870 -0.222 0.000 1.023 201 L CA -0.915 53.663 54.840 -0.437 0.000 0.810 201 L CB 1.646 43.343 42.059 -0.602 0.000 1.231 201 L HN 0.446 nan 8.230 nan 0.000 0.423 202 R N 2.456 122.981 120.500 0.043 0.000 2.476 202 R HA 0.434 4.770 4.340 -0.006 0.000 0.305 202 R C -1.371 175.053 176.300 0.208 0.000 0.965 202 R CA -0.361 55.757 56.100 0.029 0.000 0.867 202 R CB 1.581 31.693 30.300 -0.313 0.000 1.176 202 R HN 0.719 nan 8.270 nan 0.000 0.447 203 c N 6.473 125.273 118.600 0.333 0.000 2.285 203 c HA 0.604 5.171 4.570 -0.006 0.000 0.335 203 c C -1.016 173.128 174.090 0.090 0.000 1.267 203 c CA -0.564 55.875 56.329 0.183 0.000 1.762 203 c CB -0.623 41.816 42.510 -0.118 0.000 2.365 203 c HN 0.901 nan 8.230 nan 0.000 0.527 204 W N 4.253 125.561 121.300 0.013 0.000 2.551 204 W HA 0.636 5.297 4.660 0.000 0.000 0.330 204 W C -0.065 176.530 176.519 0.126 0.000 1.063 204 W CA -0.380 57.018 57.345 0.088 0.000 1.222 204 W CB 1.580 30.962 29.460 -0.130 0.000 1.349 204 W HN 0.924 nan 8.180 nan 0.000 0.536 205 A N 4.239 127.337 122.820 0.463 0.000 2.353 205 A HA 0.884 5.201 4.320 -0.006 0.000 0.299 205 A C -1.464 176.473 177.584 0.587 0.000 1.089 205 A CA -0.606 51.658 52.037 0.379 0.000 0.736 205 A CB 0.697 19.767 19.000 0.116 0.000 1.195 205 A HN 0.672 nan 8.150 nan 0.000 0.447 206 L N 1.242 122.763 121.223 0.498 0.000 2.354 206 L HA 0.756 5.092 4.340 -0.006 0.000 0.264 206 L C 1.110 178.164 176.870 0.307 0.000 1.008 206 L CA -0.307 54.770 54.840 0.394 0.000 0.819 206 L CB 2.139 44.373 42.059 0.291 0.000 1.339 206 L HN 1.317 nan 8.230 nan 0.000 0.420 207 G N 1.549 110.432 108.800 0.138 0.000 2.147 207 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.244 207 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.244 207 G C -0.336 174.648 174.900 0.139 0.000 1.005 207 G CA 0.457 45.611 45.100 0.090 0.000 0.713 207 G HN 0.577 nan 8.290 nan 0.000 0.515 208 F N -1.215 118.793 119.950 0.096 0.000 2.432 208 F HA 0.879 5.403 4.527 -0.004 0.000 0.329 208 F C -0.279 175.682 175.800 0.268 0.000 1.076 208 F CA -2.562 55.453 58.000 0.024 0.000 1.018 208 F CB 1.284 40.104 39.000 -0.300 0.000 1.201 208 F HN 0.172 nan 8.300 nan 0.000 0.489 209 Y N 2.793 123.310 120.300 0.361 0.000 2.480 209 Y HA 0.453 4.999 4.550 -0.006 0.000 0.329 209 Y C -2.857 173.348 175.900 0.509 0.000 1.127 209 Y CA -2.355 56.003 58.100 0.430 0.000 1.037 209 Y CB 2.287 40.917 38.460 0.282 0.000 1.320 209 Y HN 0.516 nan 8.280 nan 0.000 0.446 210 P HA 0.123 nan 4.420 nan 0.000 0.275 210 P C -0.021 177.215 177.300 -0.106 0.000 1.270 210 P CA 0.582 63.241 63.100 -0.735 0.000 0.791 210 P CB 0.770 32.177 31.700 -0.488 0.000 1.089 211 A N -0.321 122.238 122.820 -0.435 0.000 2.019 211 A HA -0.115 4.201 4.320 -0.006 0.000 0.219 211 A C 0.396 177.984 177.584 0.007 0.000 1.164 211 A CA 1.145 52.880 52.037 -0.503 0.000 0.644 211 A CB -1.536 16.767 19.000 -1.162 0.000 0.805 211 A HN 0.570 nan 8.150 nan 0.000 0.449 212 D N -0.643 119.733 120.400 -0.041 0.000 2.450 212 D HA 0.479 5.115 4.640 -0.006 0.000 0.247 212 D C -0.368 175.961 176.300 0.049 0.000 1.162 212 D CA 0.758 54.738 54.000 -0.034 0.000 0.879 212 D CB 0.888 41.622 40.800 -0.110 0.000 1.163 212 D HN 0.372 nan 8.370 nan 0.000 0.472 213 I N 0.864 121.434 120.570 -0.000 0.000 2.984 213 I HA 0.310 4.477 4.170 -0.006 0.000 0.303 213 I C -1.360 174.731 176.117 -0.043 0.000 1.381 213 I CA -0.399 60.865 61.300 -0.059 0.000 0.988 213 I CB 2.266 40.053 38.000 -0.354 0.000 1.307 213 I HN 0.234 nan 8.210 nan 0.000 0.460 214 T N 6.133 120.687 114.554 -0.000 0.000 2.879 214 T HA 0.594 4.941 4.350 -0.006 0.000 0.290 214 T C -1.204 173.557 174.700 0.101 0.000 0.993 214 T CA -0.404 61.722 62.100 0.043 0.000 0.975 214 T CB 1.537 70.419 68.868 0.023 0.000 0.981 214 T HN 0.164 nan 8.240 nan 0.000 0.439 215 L N 3.715 124.969 121.223 0.052 0.000 2.341 215 L HA 0.783 5.119 4.340 -0.006 0.000 0.278 215 L C 0.496 177.395 176.870 0.048 0.000 1.005 215 L CA -0.260 54.590 54.840 0.017 0.000 0.818 215 L CB 1.735 43.791 42.059 -0.006 0.000 1.259 215 L HN 0.928 nan 8.230 nan 0.000 0.418 216 T N -1.565 112.993 114.554 0.006 0.000 2.903 216 T HA 0.668 5.014 4.350 -0.006 0.000 0.299 216 T C -1.164 173.506 174.700 -0.050 0.000 1.093 216 T CA -0.742 61.398 62.100 0.065 0.000 1.002 216 T CB 1.179 70.140 68.868 0.154 0.000 1.127 216 T HN 0.325 nan 8.240 nan 0.000 0.488 217 W N 0.699 122.062 121.300 0.105 0.000 2.689 217 W HA 0.661 5.316 4.660 -0.007 0.000 0.340 217 W C -0.309 176.283 176.519 0.121 0.000 1.060 217 W CA -0.520 56.899 57.345 0.123 0.000 1.218 217 W CB 2.238 31.780 29.460 0.138 0.000 1.410 217 W HN 0.734 nan 8.180 nan 0.000 0.528 218 Q N 2.056 122.102 119.800 0.411 0.000 2.423 218 Q HA 0.605 4.942 4.340 -0.006 0.000 0.278 218 Q C -1.579 174.528 176.000 0.178 0.000 1.097 218 Q CA -1.244 54.704 55.803 0.241 0.000 0.809 218 Q CB 2.647 31.466 28.738 0.135 0.000 1.391 218 Q HN 0.334 nan 8.270 nan 0.000 0.428 219 L N 2.551 123.776 121.223 0.003 0.000 2.280 219 L HA 0.483 4.819 4.340 -0.006 0.000 0.287 219 L C -0.785 175.992 176.870 -0.154 0.000 1.023 219 L CA 0.015 54.686 54.840 -0.282 0.000 0.819 219 L CB 0.624 42.475 42.059 -0.347 0.000 1.212 219 L HN 0.636 nan 8.230 nan 0.000 0.420 220 N N 4.438 123.049 118.700 -0.148 0.000 2.716 220 N HA -0.226 4.510 4.740 -0.006 0.000 0.250 220 N C 1.031 176.526 175.510 -0.025 0.000 1.033 220 N CA 1.276 54.285 53.050 -0.069 0.000 0.727 220 N CB -1.243 37.202 38.487 -0.071 0.000 0.950 220 N HN 1.242 nan 8.380 nan 0.000 0.541 221 G N -1.480 107.320 108.800 -0.001 0.000 2.205 221 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.261 221 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.261 221 G C -0.160 174.756 174.900 0.027 0.000 0.980 221 G CA 0.638 45.750 45.100 0.020 0.000 0.632 221 G HN 0.476 nan 8.290 nan 0.000 0.533 222 E N 1.164 121.375 120.200 0.017 0.000 2.216 222 E HA 0.327 4.673 4.350 -0.006 0.000 0.279 222 E C 0.436 177.068 176.600 0.054 0.000 0.997 222 E CA -0.470 55.946 56.400 0.027 0.000 0.817 222 E CB 0.772 30.479 29.700 0.010 0.000 1.096 222 E HN 0.439 nan 8.360 nan 0.000 0.393 223 E N 1.574 121.811 120.200 0.061 0.000 2.408 223 E HA 0.149 4.496 4.350 -0.006 0.000 0.259 223 E C -0.444 176.216 176.600 0.101 0.000 1.110 223 E CA -0.244 56.209 56.400 0.089 0.000 0.929 223 E CB 0.740 30.481 29.700 0.069 0.000 0.971 223 E HN 0.133 nan 8.360 nan 0.000 0.438 224 L N 1.146 122.453 121.223 0.139 0.000 2.406 224 L HA 0.196 4.533 4.340 -0.006 0.000 0.272 224 L C 0.777 177.722 176.870 0.126 0.000 0.980 224 L CA 0.075 55.000 54.840 0.142 0.000 0.831 224 L CB 1.800 43.984 42.059 0.208 0.000 1.253 224 L HN 0.739 nan 8.230 nan 0.000 0.406 225 T N -1.996 112.608 114.554 0.084 0.000 3.168 225 T HA 0.041 4.388 4.350 -0.006 0.000 0.261 225 T C 0.420 175.149 174.700 0.047 0.000 0.931 225 T CA -0.226 61.913 62.100 0.066 0.000 0.949 225 T CB -0.053 68.843 68.868 0.046 0.000 1.229 225 T HN 0.426 nan 8.240 nan 0.000 0.504 226 Q N 3.174 122.998 119.800 0.041 0.000 2.275 226 Q HA 0.020 4.356 4.340 -0.006 0.000 0.293 226 Q C -0.404 175.613 176.000 0.028 0.000 1.129 226 Q CA 1.101 56.922 55.803 0.030 0.000 0.971 226 Q CB -0.398 28.357 28.738 0.028 0.000 1.098 226 Q HN 0.612 nan 8.270 nan 0.000 0.386 227 D N 2.440 122.848 120.400 0.014 0.000 2.767 227 D HA -0.186 4.450 4.640 -0.006 0.000 0.239 227 D C -1.414 174.881 176.300 -0.008 0.000 1.103 227 D CA 0.631 54.627 54.000 -0.007 0.000 0.710 227 D CB -0.915 39.872 40.800 -0.022 0.000 1.084 227 D HN 0.823 nan 8.370 nan 0.000 0.435 228 M N 1.527 121.142 119.600 0.026 0.000 2.142 228 M HA 0.297 4.773 4.480 -0.006 0.000 0.299 228 M C -0.631 175.709 176.300 0.067 0.000 0.960 228 M CA -0.628 54.705 55.300 0.056 0.000 0.920 228 M CB 1.607 34.284 32.600 0.128 0.000 1.541 228 M HN 0.100 nan 8.290 nan 0.000 0.429 229 E N 5.512 125.765 120.200 0.090 0.000 2.197 229 E HA 0.588 4.935 4.350 -0.006 0.000 0.281 229 E C -1.868 174.817 176.600 0.143 0.000 0.995 229 E CA -0.764 55.704 56.400 0.113 0.000 0.808 229 E CB 1.034 30.833 29.700 0.166 0.000 1.093 229 E HN 0.649 nan 8.360 nan 0.000 0.394 230 L N 2.384 123.587 121.223 -0.033 0.000 2.445 230 L HA 0.558 4.894 4.340 -0.006 0.000 0.262 230 L C -0.737 175.867 176.870 -0.444 0.000 0.974 230 L CA -1.205 53.504 54.840 -0.219 0.000 0.822 230 L CB 0.974 42.988 42.059 -0.074 0.000 1.339 230 L HN 0.265 nan 8.230 nan 0.000 0.409 231 V N -1.303 118.105 119.914 -0.842 0.000 2.904 231 V HA 0.582 4.699 4.120 -0.006 0.000 0.305 231 V C 0.364 176.237 176.094 -0.369 0.000 1.067 231 V CA -0.572 61.312 62.300 -0.694 0.000 1.044 231 V CB 0.836 32.061 31.823 -0.996 0.000 1.050 231 V HN 0.836 nan 8.190 nan 0.000 0.475 232 E N 1.626 121.687 120.200 -0.230 0.000 2.413 232 E HA 0.148 4.495 4.350 -0.006 0.000 0.263 232 E C 0.384 176.930 176.600 -0.090 0.000 1.015 232 E CA 0.202 56.529 56.400 -0.122 0.000 0.916 232 E CB 0.574 30.229 29.700 -0.074 0.000 0.947 232 E HN 0.869 nan 8.360 nan 0.000 0.440 233 T N 3.849 118.387 114.554 -0.028 0.000 2.937 233 T HA 0.182 4.529 4.350 -0.006 0.000 0.316 233 T C 0.599 175.361 174.700 0.103 0.000 1.079 233 T CA 0.176 62.313 62.100 0.061 0.000 1.131 233 T CB 0.253 69.156 68.868 0.057 0.000 1.000 233 T HN 0.407 nan 8.240 nan 0.000 0.549 234 R N 1.830 122.450 120.500 0.200 0.000 2.668 234 R HA 0.509 4.846 4.340 -0.006 0.000 0.272 234 R C -3.410 173.029 176.300 0.232 0.000 1.019 234 R CA -2.350 53.870 56.100 0.199 0.000 0.894 234 R CB 1.291 31.652 30.300 0.102 0.000 1.228 234 R HN 0.276 nan 8.270 nan 0.000 0.460 235 P HA 0.071 nan 4.420 nan 0.000 0.276 235 P C 0.184 177.397 177.300 -0.146 0.000 1.230 235 P CA -0.111 62.855 63.100 -0.223 0.000 0.776 235 P CB 1.553 33.130 31.700 -0.205 0.000 0.888 236 A N 3.398 126.089 122.820 -0.215 0.000 2.015 236 A HA 0.176 4.492 4.320 -0.006 0.000 0.219 236 A C 1.726 179.251 177.584 -0.098 0.000 1.163 236 A CA 1.688 53.660 52.037 -0.108 0.000 0.646 236 A CB -1.344 17.593 19.000 -0.105 0.000 0.806 236 A HN 0.708 nan 8.150 nan 0.000 0.448 237 G N -0.383 108.326 108.800 -0.150 0.000 2.195 237 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.224 237 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.224 237 G C 0.317 175.157 174.900 -0.101 0.000 0.990 237 G CA 0.796 45.834 45.100 -0.103 0.000 0.639 237 G HN 0.827 nan 8.290 nan 0.000 0.514 238 D N -0.123 120.205 120.400 -0.119 0.000 2.402 238 D HA 0.449 5.086 4.640 -0.006 0.000 0.216 238 D C 1.707 177.935 176.300 -0.119 0.000 1.128 238 D CA 0.552 54.495 54.000 -0.096 0.000 0.833 238 D CB -0.221 40.538 40.800 -0.070 0.000 0.971 238 D HN 1.562 nan 8.370 nan 0.000 0.503 239 G N 0.012 108.705 108.800 -0.179 0.000 2.213 239 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.236 239 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.236 239 G C 0.553 175.316 174.900 -0.228 0.000 0.991 239 G CA 0.372 45.359 45.100 -0.188 0.000 0.629 239 G HN 0.797 nan 8.290 nan 0.000 0.517 240 T N -1.472 112.927 114.554 -0.258 0.000 2.910 240 T HA 0.812 5.159 4.350 -0.006 0.000 0.279 240 T C -0.037 174.310 174.700 -0.588 0.000 0.989 240 T CA -0.678 61.292 62.100 -0.216 0.000 0.968 240 T CB 2.143 70.963 68.868 -0.080 0.000 1.135 240 T HN 0.371 nan 8.240 nan 0.000 0.562 241 F N -0.479 119.204 119.950 -0.445 0.000 2.654 241 F HA 0.644 5.169 4.527 -0.002 0.000 0.334 241 F C 0.360 175.688 175.800 -0.786 0.000 1.078 241 F CA -1.002 56.619 58.000 -0.630 0.000 0.986 241 F CB 2.309 40.866 39.000 -0.738 0.000 1.362 241 F HN 0.555 nan 8.300 nan 0.000 0.498 242 Q N 0.882 120.601 119.800 -0.136 0.000 2.416 242 Q HA 0.572 4.908 4.340 -0.006 0.000 0.281 242 Q C -1.516 174.704 176.000 0.367 0.000 1.067 242 Q CA -1.231 54.696 55.803 0.207 0.000 0.809 242 Q CB 3.782 32.674 28.738 0.258 0.000 1.418 242 Q HN 0.502 nan 8.270 nan 0.000 0.411 243 K N 1.449 122.135 120.400 0.476 0.000 2.568 243 K HA 0.534 4.850 4.320 -0.006 0.000 0.273 243 K C -1.928 174.782 176.600 0.182 0.000 0.951 243 K CA -0.593 55.825 56.287 0.219 0.000 0.854 243 K CB 1.941 34.590 32.500 0.248 0.000 1.424 243 K HN 0.730 nan 8.250 nan 0.000 0.427 244 W N 0.578 121.834 121.300 -0.073 0.000 3.047 244 W HA 0.829 5.484 4.660 -0.008 0.000 0.341 244 W C -1.921 174.511 176.519 -0.144 0.000 1.225 244 W CA -1.146 56.053 57.345 -0.244 0.000 1.150 244 W CB 1.316 30.298 29.460 -0.797 0.000 1.470 244 W HN 0.694 nan 8.180 nan 0.000 0.578 245 A N 1.881 124.981 122.820 0.467 0.000 2.455 245 A HA 0.722 5.038 4.320 -0.006 0.000 0.300 245 A C -0.888 177.050 177.584 0.589 0.000 1.040 245 A CA -0.417 51.906 52.037 0.476 0.000 0.697 245 A CB 1.610 20.807 19.000 0.328 0.000 1.265 245 A HN 0.974 nan 8.150 nan 0.000 0.407 246 S N 0.334 116.273 115.700 0.398 0.000 2.570 246 S HA 0.891 5.358 4.470 -0.006 0.000 0.286 246 S C -0.452 174.017 174.600 -0.219 0.000 1.099 246 S CA -0.162 58.064 58.200 0.042 0.000 0.913 246 S CB 1.372 64.487 63.200 -0.142 0.000 1.085 246 S HN 2.052 nan 8.310 nan 0.000 0.480 247 V N -1.159 118.400 119.914 -0.592 0.000 3.040 247 V HA 0.868 4.985 4.120 -0.006 0.000 0.312 247 V C -0.735 175.040 176.094 -0.532 0.000 1.115 247 V CA -0.960 61.004 62.300 -0.561 0.000 0.998 247 V CB 1.428 32.791 31.823 -0.766 0.000 1.042 247 V HN 0.807 nan 8.190 nan 0.000 0.433 248 V N 2.421 122.102 119.914 -0.389 0.000 2.427 248 V HA 0.694 4.811 4.120 -0.006 0.000 0.286 248 V C -0.205 175.660 176.094 -0.382 0.000 1.034 248 V CA -0.287 61.806 62.300 -0.345 0.000 0.893 248 V CB 1.501 33.196 31.823 -0.214 0.000 0.982 248 V HN 0.769 nan 8.190 nan 0.000 0.452 249 V N 6.713 126.374 119.914 -0.420 0.000 2.841 249 V HA 0.467 4.584 4.120 -0.006 0.000 0.310 249 V C -2.506 173.454 176.094 -0.222 0.000 1.090 249 V CA -2.152 59.879 62.300 -0.449 0.000 0.930 249 V CB 2.888 34.245 31.823 -0.776 0.000 1.014 249 V HN 0.705 nan 8.190 nan 0.000 0.425 250 P HA 0.099 nan 4.420 nan 0.000 0.268 250 P C -0.081 177.208 177.300 -0.018 0.000 1.204 250 P CA -0.051 63.032 63.100 -0.029 0.000 0.768 250 P CB 0.410 32.129 31.700 0.032 0.000 0.842 251 L N 3.011 124.224 121.223 -0.017 0.000 2.578 251 L HA 0.001 4.338 4.340 -0.006 0.000 0.279 251 L C 1.534 178.438 176.870 0.056 0.000 1.227 251 L CA 1.655 56.508 54.840 0.023 0.000 0.900 251 L CB -0.559 41.512 42.059 0.020 0.000 1.144 251 L HN 0.847 nan 8.230 nan 0.000 0.496 252 G N 3.467 112.321 108.800 0.091 0.000 2.268 252 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.240 252 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.240 252 G C 0.720 175.693 174.900 0.122 0.000 1.010 252 G CA 0.098 45.256 45.100 0.098 0.000 0.618 252 G HN 0.568 nan 8.290 nan 0.000 0.516 253 K N 0.688 121.170 120.400 0.137 0.000 2.493 253 K HA 0.372 4.688 4.320 -0.006 0.000 0.207 253 K C 1.410 178.190 176.600 0.300 0.000 1.033 253 K CA 0.262 56.666 56.287 0.194 0.000 1.161 253 K CB 0.644 33.271 32.500 0.211 0.000 0.873 253 K HN 0.502 nan 8.250 nan 0.000 0.491 254 E N 0.469 120.824 120.200 0.260 0.000 2.274 254 E HA -0.078 4.269 4.350 -0.006 0.000 0.194 254 E C 1.363 178.214 176.600 0.418 0.000 0.996 254 E CA 0.764 57.347 56.400 0.305 0.000 0.840 254 E CB 0.189 30.085 29.700 0.327 0.000 0.772 254 E HN 0.107 nan 8.360 nan 0.000 0.491 255 Q N 0.173 120.168 119.800 0.325 0.000 2.472 255 Q HA 0.037 4.374 4.340 -0.006 0.000 0.208 255 Q C 0.828 176.956 176.000 0.212 0.000 0.958 255 Q CA 0.460 56.417 55.803 0.257 0.000 0.932 255 Q CB 0.072 28.909 28.738 0.166 0.000 1.007 255 Q HN 0.252 nan 8.270 nan 0.000 0.508 256 N N -0.379 118.449 118.700 0.213 0.000 2.494 256 N HA -0.048 4.689 4.740 -0.006 0.000 0.182 256 N C -0.411 175.057 175.510 -0.070 0.000 1.076 256 N CA 0.477 53.536 53.050 0.014 0.000 0.908 256 N CB 0.136 38.540 38.487 -0.139 0.000 0.967 256 N HN 0.265 nan 8.380 nan 0.000 0.449 257 Y N -0.728 119.688 120.300 0.194 0.000 2.387 257 Y HA 0.465 5.012 4.550 -0.005 0.000 0.336 257 Y C 0.385 176.540 175.900 0.424 0.000 1.067 257 Y CA -0.646 57.638 58.100 0.307 0.000 1.114 257 Y CB 1.830 40.441 38.460 0.253 0.000 1.208 257 Y HN -0.333 nan 8.280 nan 0.000 0.458 258 T N 2.539 117.414 114.554 0.534 0.000 2.881 258 T HA 0.304 4.651 4.350 -0.006 0.000 0.290 258 T C -1.393 173.286 174.700 -0.035 0.000 1.000 258 T CA -0.543 61.695 62.100 0.230 0.000 0.978 258 T CB 0.852 69.791 68.868 0.117 0.000 0.997 258 T HN 0.804 nan 8.240 nan 0.000 0.443 259 c N 5.258 123.589 118.600 -0.448 0.000 2.341 259 c HA 0.769 5.335 4.570 -0.006 0.000 0.338 259 c C -0.497 173.348 174.090 -0.408 0.000 1.257 259 c CA -0.693 55.129 56.329 -0.844 0.000 1.883 259 c CB -0.180 41.594 42.510 -1.227 0.000 2.334 259 c HN 0.791 nan 8.230 nan 0.000 0.524 260 R N 4.501 124.799 120.500 -0.337 0.000 2.534 260 R HA 0.637 4.974 4.340 -0.006 0.000 0.301 260 R C -1.461 174.629 176.300 -0.349 0.000 0.961 260 R CA -0.514 55.395 56.100 -0.319 0.000 0.871 260 R CB 1.933 32.082 30.300 -0.252 0.000 1.170 260 R HN 0.622 nan 8.270 nan 0.000 0.446 261 V N 4.630 124.295 119.914 -0.415 0.000 2.378 261 V HA 0.361 4.477 4.120 -0.006 0.000 0.288 261 V C -1.063 174.803 176.094 -0.379 0.000 1.016 261 V CA -0.792 61.334 62.300 -0.290 0.000 0.840 261 V CB 1.148 32.857 31.823 -0.190 0.000 0.994 261 V HN 0.562 nan 8.190 nan 0.000 0.431 262 Y N 4.242 124.498 120.300 -0.074 0.000 2.342 262 Y HA 0.632 5.178 4.550 -0.006 0.000 0.338 262 Y C 0.231 176.116 175.900 -0.024 0.000 0.965 262 Y CA -0.324 57.747 58.100 -0.048 0.000 1.159 262 Y CB 0.989 39.415 38.460 -0.057 0.000 1.157 262 Y HN 0.658 nan 8.280 nan 0.000 0.486 263 H N 2.787 121.855 119.070 -0.003 0.000 3.012 263 H HA 0.152 4.705 4.556 -0.004 0.000 0.367 263 H C 0.145 175.470 175.328 -0.005 0.000 1.211 263 H CA -0.548 55.470 56.048 -0.049 0.000 1.139 263 H CB 2.263 31.950 29.762 -0.125 0.000 1.838 263 H HN 0.890 nan 8.280 nan 0.000 0.550 264 E N 1.602 121.457 120.200 -0.575 0.000 2.482 264 E HA 0.013 4.359 4.350 -0.006 0.000 0.196 264 E C 0.941 177.488 176.600 -0.089 0.000 1.047 264 E CA 0.735 56.973 56.400 -0.270 0.000 0.869 264 E CB 0.063 29.592 29.700 -0.286 0.000 0.836 264 E HN 0.666 nan 8.360 nan 0.000 0.520 265 G N 0.960 109.818 108.800 0.096 0.000 2.880 265 G HA2 0.075 4.032 3.960 -0.006 0.000 0.209 265 G HA3 0.075 4.032 3.960 -0.006 0.000 0.209 265 G C 0.409 175.418 174.900 0.183 0.000 1.157 265 G CA -0.280 44.969 45.100 0.249 0.000 0.779 265 G HN 0.060 nan 8.290 nan 0.000 0.539 266 L N 1.668 122.986 121.223 0.160 0.000 2.326 266 L HA 0.336 4.673 4.340 -0.006 0.000 0.278 266 L C -0.645 176.255 176.870 0.051 0.000 1.092 266 L CA -2.442 52.451 54.840 0.090 0.000 0.810 266 L CB 1.450 43.548 42.059 0.065 0.000 1.153 266 L HN -0.064 nan 8.230 nan 0.000 0.439 267 P HA -0.092 nan 4.420 nan 0.000 0.220 267 P C -0.389 176.920 177.300 0.016 0.000 1.148 267 P CA 0.817 63.932 63.100 0.025 0.000 0.803 267 P CB 0.469 32.182 31.700 0.021 0.000 0.782 268 E N -1.951 118.253 120.200 0.007 0.000 2.409 268 E HA 0.437 4.784 4.350 -0.006 0.000 0.280 268 E C -3.291 173.284 176.600 -0.041 0.000 1.079 268 E CA -2.238 54.160 56.400 -0.003 0.000 0.840 268 E CB 0.274 29.971 29.700 -0.005 0.000 1.309 268 E HN -0.287 nan 8.360 nan 0.000 0.447 269 P HA 0.057 nan 4.420 nan 0.000 0.266 269 P C -0.646 176.521 177.300 -0.222 0.000 1.195 269 P CA 0.102 63.052 63.100 -0.251 0.000 0.768 269 P CB 0.346 31.745 31.700 -0.502 0.000 0.838 270 L N 2.152 123.234 121.223 -0.235 0.000 2.350 270 L HA 0.360 4.696 4.340 -0.006 0.000 0.275 270 L C 0.579 177.330 176.870 -0.199 0.000 1.099 270 L CA 0.032 54.774 54.840 -0.163 0.000 0.808 270 L CB 0.606 42.595 42.059 -0.117 0.000 1.149 270 L HN 0.309 nan 8.230 nan 0.000 0.442 271 T N 4.455 118.930 114.554 -0.132 0.000 2.824 271 T HA 0.724 5.070 4.350 -0.006 0.000 0.282 271 T C -0.416 174.238 174.700 -0.076 0.000 0.993 271 T CA -0.539 61.489 62.100 -0.119 0.000 0.967 271 T CB 1.439 70.259 68.868 -0.080 0.000 0.960 271 T HN 0.468 nan 8.240 nan 0.000 0.441 272 L N 0.787 121.960 121.223 -0.083 0.000 2.491 272 L HA 0.920 5.256 4.340 -0.006 0.000 0.254 272 L C -0.864 176.017 176.870 0.018 0.000 1.048 272 L CA -1.597 53.229 54.840 -0.024 0.000 0.855 272 L CB 2.304 44.360 42.059 -0.005 0.000 1.466 272 L HN 0.693 nan 8.230 nan 0.000 0.409 273 R N -0.463 120.099 120.500 0.104 0.000 2.781 273 R HA 0.339 4.675 4.340 -0.006 0.000 0.269 273 R C -1.528 174.959 176.300 0.312 0.000 1.025 273 R CA -0.865 55.373 56.100 0.231 0.000 0.914 273 R CB 1.413 31.834 30.300 0.202 0.000 1.236 273 R HN 0.924 nan 8.270 nan 0.000 0.465 274 W N 2.658 124.091 121.300 0.223 0.000 2.505 274 W HA 0.062 4.717 4.660 -0.008 0.000 0.332 274 W C -1.235 175.351 176.519 0.111 0.000 1.434 274 W CA 0.409 57.863 57.345 0.180 0.000 1.320 274 W CB 0.666 30.247 29.460 0.201 0.000 1.363 274 W HN 0.647 nan 8.180 nan 0.000 0.565 275 E N 8.057 127.892 120.200 -0.607 0.000 2.183 275 E HA 0.207 4.553 4.350 -0.006 0.000 0.250 275 E C -1.668 174.238 176.600 -1.157 0.000 0.901 275 E CA -1.605 54.367 56.400 -0.712 0.000 0.741 275 E CB 1.272 30.790 29.700 -0.304 0.000 1.182 275 E HN 0.316 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.592 63.100 -0.847 0.000 0.800 276 P CB 0.000 31.415 31.700 -0.475 0.000 0.726