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 2fum_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIARA IADXXXXXXX XXXXXGTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.028 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.877 68.868 0.016 0.000 0.612 4 P HA 0.556 nan 4.420 nan 0.000 0.275 4 P C 0.648 177.904 177.300 -0.074 0.000 1.266 4 P CA -0.618 62.469 63.100 -0.023 0.000 0.793 4 P CB 0.804 32.509 31.700 0.008 0.000 1.074 5 S N -1.742 113.938 115.700 -0.033 0.000 2.483 5 S HA 0.030 4.501 4.470 0.001 0.000 0.221 5 S C -0.006 174.411 174.600 -0.305 0.000 1.030 5 S CA 0.216 58.328 58.200 -0.146 0.000 0.925 5 S CB -0.383 62.776 63.200 -0.068 0.000 0.795 5 S HN 0.528 nan 8.310 nan 0.000 0.511 6 H N 0.728 119.755 119.070 -0.071 0.000 2.658 6 H HA 0.479 5.036 4.556 0.001 0.000 0.337 6 H C -0.835 174.457 175.328 -0.060 0.000 1.009 6 H CA -0.559 55.452 56.048 -0.063 0.000 1.231 6 H CB 0.991 30.722 29.762 -0.052 0.000 1.508 6 H HN 0.134 nan 8.280 nan 0.000 0.517 7 L N 1.870 123.101 121.223 0.014 0.000 2.312 7 L HA 0.191 4.532 4.340 0.001 0.000 0.281 7 L C 0.696 177.567 176.870 0.001 0.000 1.070 7 L CA -0.317 54.503 54.840 -0.033 0.000 0.805 7 L CB 1.450 43.379 42.059 -0.217 0.000 1.174 7 L HN 0.874 nan 8.230 nan 0.000 0.434 8 S N 1.148 116.870 115.700 0.037 0.000 3.017 8 S HA -0.267 4.203 4.470 0.001 0.000 0.283 8 S C 0.835 175.437 174.600 0.004 0.000 1.304 8 S CA 1.459 59.696 58.200 0.061 0.000 1.224 8 S CB -0.626 62.648 63.200 0.122 0.000 1.480 8 S HN 1.065 nan 8.310 nan 0.000 0.698 9 D N -1.977 118.421 120.400 -0.003 0.000 2.384 9 D HA -0.202 4.438 4.640 0.001 0.000 0.170 9 D C 0.833 177.093 176.300 -0.068 0.000 1.010 9 D CA 2.031 56.013 54.000 -0.029 0.000 1.035 9 D CB -0.783 39.995 40.800 -0.037 0.000 1.093 9 D HN 0.686 nan 8.370 nan 0.000 0.476 10 R N -0.919 119.479 120.500 -0.170 0.000 2.167 10 R HA 0.177 4.517 4.340 0.001 0.000 0.201 10 R C -0.083 175.967 176.300 -0.417 0.000 1.024 10 R CA 0.530 56.404 56.100 -0.377 0.000 1.053 10 R CB 0.245 30.156 30.300 -0.647 0.000 0.987 10 R HN 0.140 nan 8.270 nan 0.000 0.493 11 Y N 1.430 121.700 120.300 -0.050 0.000 2.342 11 Y HA 0.356 4.907 4.550 0.001 0.000 0.338 11 Y C -0.792 175.022 175.900 -0.144 0.000 0.965 11 Y CA -1.200 56.842 58.100 -0.096 0.000 1.159 11 Y CB 1.474 39.840 38.460 -0.156 0.000 1.157 11 Y HN 0.060 nan 8.280 nan 0.000 0.486 12 E N 5.064 125.246 120.200 -0.031 0.000 2.014 12 E HA 0.308 4.659 4.350 0.001 0.000 0.275 12 E C -0.960 175.497 176.600 -0.238 0.000 0.997 12 E CA -0.427 55.813 56.400 -0.267 0.000 0.804 12 E CB 0.445 29.968 29.700 -0.294 0.000 1.090 12 E HN 0.674 nan 8.360 nan 0.000 0.401 13 L N 3.652 124.708 121.223 -0.279 0.000 2.490 13 L HA 0.216 4.557 4.340 0.001 0.000 0.274 13 L C 0.996 177.707 176.870 -0.265 0.000 1.201 13 L CA -0.072 54.594 54.840 -0.291 0.000 0.869 13 L CB 0.429 42.209 42.059 -0.465 0.000 1.123 13 L HN 0.602 nan 8.230 nan 0.000 0.484 14 G N 2.229 110.928 108.800 -0.167 0.000 3.175 14 G HA2 0.478 4.439 3.960 0.001 0.000 0.153 14 G HA3 0.478 4.439 3.960 0.001 0.000 0.153 14 G C -0.543 174.369 174.900 0.020 0.000 1.216 14 G CA -0.403 44.639 45.100 -0.097 0.000 0.943 14 G HN 0.631 nan 8.290 nan 0.000 0.611 15 E N -0.646 119.571 120.200 0.028 0.000 2.376 15 E HA 0.436 4.787 4.350 0.001 0.000 0.254 15 E C -0.540 176.105 176.600 0.075 0.000 1.213 15 E CA -0.682 55.761 56.400 0.072 0.000 0.945 15 E CB 1.112 30.818 29.700 0.010 0.000 1.057 15 E HN 0.312 nan 8.360 nan 0.000 0.479 16 I N 1.364 121.897 120.570 -0.062 0.000 2.312 16 I HA 0.037 4.208 4.170 0.001 0.000 0.291 16 I C 0.302 176.265 176.117 -0.257 0.000 1.031 16 I CA -0.061 61.037 61.300 -0.338 0.000 1.293 16 I CB 0.320 38.068 38.000 -0.420 0.000 1.403 16 I HN 0.555 nan 8.210 nan 0.000 0.484 17 L N 6.980 128.053 121.223 -0.250 0.000 2.131 17 L HA 0.297 4.637 4.340 0.001 0.000 0.206 17 L C 1.065 177.840 176.870 -0.159 0.000 1.087 17 L CA 0.608 55.371 54.840 -0.129 0.000 0.767 17 L CB -0.483 41.554 42.059 -0.036 0.000 0.917 17 L HN 0.788 nan 8.230 nan 0.000 0.441 18 G N -1.505 107.112 108.800 -0.306 0.000 2.322 18 G HA2 0.340 4.300 3.960 0.001 0.000 0.295 18 G HA3 0.340 4.300 3.960 0.001 0.000 0.295 18 G C -1.868 172.767 174.900 -0.441 0.000 1.369 18 G CA -0.792 44.160 45.100 -0.245 0.000 0.821 18 G HN -0.145 nan 8.290 nan 0.000 0.536 19 F N 0.203 120.135 119.950 -0.030 0.000 2.482 19 F HA 0.598 5.125 4.527 0.001 0.000 0.331 19 F C 0.832 176.637 175.800 0.008 0.000 1.115 19 F CA -0.591 57.397 58.000 -0.020 0.000 0.955 19 F CB 2.750 41.739 39.000 -0.020 0.000 1.136 19 F HN 0.658 nan 8.300 nan 0.000 0.452 20 G N 2.233 111.148 108.800 0.192 0.000 2.857 20 G HA2 0.478 4.439 3.960 0.001 0.000 0.326 20 G HA3 0.478 4.439 3.960 0.001 0.000 0.326 20 G C 0.427 175.419 174.900 0.154 0.000 0.950 20 G CA 0.001 45.189 45.100 0.147 0.000 1.400 20 G HN 1.117 nan 8.290 nan 0.000 0.473 21 G N 2.193 111.074 108.800 0.134 0.000 2.668 21 G HA2 -0.298 3.663 3.960 0.001 0.000 0.266 21 G HA3 -0.298 3.663 3.960 0.001 0.000 0.266 21 G C 0.937 175.901 174.900 0.107 0.000 1.328 21 G CA 0.114 45.279 45.100 0.107 0.000 0.911 21 G HN 0.784 nan 8.290 nan 0.000 0.567 22 M N 1.343 120.973 119.600 0.049 0.000 3.233 22 M HA 0.171 4.652 4.480 0.001 0.000 0.180 22 M C 0.271 176.598 176.300 0.045 0.000 1.330 22 M CA 0.829 56.135 55.300 0.010 0.000 1.390 22 M CB -0.777 31.770 32.600 -0.089 0.000 1.632 22 M HN 0.413 nan 8.290 nan 0.000 0.436 23 S N -0.572 115.209 115.700 0.136 0.000 2.549 23 S HA 0.381 4.851 4.470 0.001 0.000 0.280 23 S C -0.675 174.017 174.600 0.154 0.000 1.109 23 S CA -1.118 57.154 58.200 0.119 0.000 0.905 23 S CB 1.740 65.000 63.200 0.099 0.000 1.081 23 S HN 0.322 nan 8.310 nan 0.000 0.477 24 E N 1.081 121.318 120.200 0.061 0.000 2.289 24 E HA 0.372 4.723 4.350 0.001 0.000 0.278 24 E C -0.952 175.517 176.600 -0.219 0.000 1.032 24 E CA -0.473 55.808 56.400 -0.198 0.000 0.854 24 E CB 0.910 30.462 29.700 -0.246 0.000 1.046 24 E HN 0.192 nan 8.360 nan 0.000 0.409 25 V N 4.648 124.344 119.914 -0.363 0.000 2.394 25 V HA 0.141 4.262 4.120 0.001 0.000 0.282 25 V C -0.237 175.652 176.094 -0.341 0.000 1.031 25 V CA -0.531 61.636 62.300 -0.221 0.000 0.881 25 V CB 0.849 32.612 31.823 -0.100 0.000 0.982 25 V HN 0.649 nan 8.190 nan 0.000 0.451 26 H N 3.849 122.864 119.070 -0.092 0.000 2.492 26 H HA 0.403 4.959 4.556 0.001 0.000 0.345 26 H C -0.307 174.960 175.328 -0.101 0.000 1.136 26 H CA -0.738 55.246 56.048 -0.107 0.000 1.202 26 H CB 2.378 32.076 29.762 -0.106 0.000 1.524 26 H HN 0.542 nan 8.280 nan 0.000 0.506 27 L N 2.474 123.696 121.223 -0.002 0.000 2.462 27 L HA 0.389 4.730 4.340 0.001 0.000 0.272 27 L C -0.258 176.549 176.870 -0.106 0.000 1.166 27 L CA 0.305 55.063 54.840 -0.137 0.000 0.880 27 L CB -0.252 41.685 42.059 -0.203 0.000 1.142 27 L HN 0.731 nan 8.230 nan 0.000 0.473 28 A N 4.983 127.727 122.820 -0.128 0.000 2.564 28 A HA 0.879 5.200 4.320 0.001 0.000 0.288 28 A C -1.202 176.341 177.584 -0.069 0.000 1.164 28 A CA -0.906 51.075 52.037 -0.093 0.000 0.712 28 A CB 1.396 20.358 19.000 -0.062 0.000 1.303 28 A HN 0.662 nan 8.150 nan 0.000 0.418 29 R N 0.628 121.113 120.500 -0.025 0.000 2.480 29 R HA 0.474 4.815 4.340 0.001 0.000 0.306 29 R C -1.646 174.706 176.300 0.087 0.000 0.958 29 R CA -0.333 55.768 56.100 0.002 0.000 0.861 29 R CB 1.332 31.601 30.300 -0.053 0.000 1.171 29 R HN 0.703 nan 8.270 nan 0.000 0.445 30 D N 4.809 125.295 120.400 0.142 0.000 2.313 30 D HA 0.110 4.750 4.640 0.001 0.000 0.239 30 D C 0.503 176.841 176.300 0.063 0.000 1.142 30 D CA -0.133 53.975 54.000 0.180 0.000 0.847 30 D CB 1.070 42.028 40.800 0.263 0.000 1.082 30 D HN 0.656 nan 8.370 nan 0.000 0.480 31 L N 3.413 124.626 121.223 -0.016 0.000 2.418 31 L HA 0.098 4.439 4.340 0.001 0.000 0.218 31 L C 2.329 179.253 176.870 0.090 0.000 1.125 31 L CA 0.240 55.084 54.840 0.008 0.000 0.835 31 L CB 0.028 42.072 42.059 -0.025 0.000 0.953 31 L HN 0.257 nan 8.230 nan 0.000 0.454 32 R N 0.023 120.536 120.500 0.021 0.000 2.119 32 R HA 0.062 4.403 4.340 0.001 0.000 0.222 32 R C 1.609 177.941 176.300 0.053 0.000 1.088 32 R CA 0.973 57.086 56.100 0.022 0.000 0.984 32 R CB 0.150 30.424 30.300 -0.043 0.000 0.884 32 R HN 0.242 nan 8.270 nan 0.000 0.447 33 L N -0.466 120.808 121.223 0.084 0.000 2.728 33 L HA 0.215 4.555 4.340 0.001 0.000 0.238 33 L C -0.521 176.431 176.870 0.137 0.000 1.143 33 L CA -0.390 54.482 54.840 0.053 0.000 0.937 33 L CB 0.230 42.299 42.059 0.017 0.000 1.225 33 L HN 0.230 nan 8.230 nan 0.000 0.507 34 H N 1.612 120.680 119.070 -0.004 0.000 2.394 34 H HA -0.192 4.364 4.556 0.001 0.000 0.322 34 H C 0.200 175.536 175.328 0.014 0.000 1.012 34 H CA 0.625 56.675 56.048 0.004 0.000 1.084 34 H CB -1.178 28.584 29.762 -0.000 0.000 1.597 34 H HN 0.539 nan 8.280 nan 0.000 0.375 35 R N -0.669 119.905 120.500 0.124 0.000 2.668 35 R HA 0.506 4.847 4.340 0.001 0.000 0.272 35 R C -1.427 174.923 176.300 0.083 0.000 1.019 35 R CA -1.096 55.063 56.100 0.098 0.000 0.894 35 R CB 1.899 32.254 30.300 0.091 0.000 1.228 35 R HN -0.055 nan 8.270 nan 0.000 0.460 36 D N 2.203 122.643 120.400 0.067 0.000 2.390 36 D HA 0.275 4.916 4.640 0.001 0.000 0.249 36 D C 0.007 176.363 176.300 0.093 0.000 1.144 36 D CA 0.124 54.122 54.000 -0.004 0.000 0.880 36 D CB 1.830 42.562 40.800 -0.112 0.000 1.182 36 D HN 0.418 nan 8.370 nan 0.000 0.451 37 V N -1.453 118.494 119.914 0.055 0.000 3.007 37 V HA 0.845 4.966 4.120 0.001 0.000 0.311 37 V C -0.586 175.533 176.094 0.042 0.000 1.120 37 V CA -1.204 61.187 62.300 0.152 0.000 0.980 37 V CB 1.719 33.666 31.823 0.206 0.000 1.033 37 V HN 0.542 nan 8.190 nan 0.000 0.429 38 A N 2.404 125.288 122.820 0.106 0.000 2.312 38 A HA 0.912 5.233 4.320 0.001 0.000 0.326 38 A C -0.574 177.018 177.584 0.014 0.000 1.172 38 A CA -0.670 51.406 52.037 0.065 0.000 0.821 38 A CB 1.404 20.499 19.000 0.158 0.000 1.166 38 A HN 1.444 nan 8.150 nan 0.000 0.493 39 V N 2.172 122.093 119.914 0.012 0.000 2.638 39 V HA 0.464 4.585 4.120 0.001 0.000 0.306 39 V C -0.191 175.957 176.094 0.090 0.000 1.052 39 V CA -0.722 61.586 62.300 0.012 0.000 0.885 39 V CB 1.915 33.697 31.823 -0.067 0.000 0.999 39 V HN 0.969 nan 8.190 nan 0.000 0.424 40 K N 3.191 123.680 120.400 0.148 0.000 2.244 40 K HA 0.809 5.130 4.320 0.001 0.000 0.260 40 K C -1.669 175.144 176.600 0.354 0.000 0.951 40 K CA -0.471 55.947 56.287 0.218 0.000 0.826 40 K CB 1.942 34.570 32.500 0.213 0.000 1.108 40 K HN 0.480 nan 8.250 nan 0.000 0.433 41 V N 5.488 125.545 119.914 0.238 0.000 2.447 41 V HA 0.210 4.331 4.120 0.001 0.000 0.292 41 V C -0.604 175.453 176.094 -0.062 0.000 1.021 41 V CA -1.044 61.340 62.300 0.139 0.000 0.850 41 V CB 1.213 33.123 31.823 0.144 0.000 1.005 41 V HN 0.743 nan 8.190 nan 0.000 0.426 42 L N 5.347 126.315 121.223 -0.426 0.000 2.559 42 L HA 0.282 4.623 4.340 0.001 0.000 0.274 42 L C 2.028 178.760 176.870 -0.229 0.000 1.205 42 L CA 1.497 56.009 54.840 -0.547 0.000 0.907 42 L CB 0.602 42.039 42.059 -1.036 0.000 1.153 42 L HN 0.862 nan 8.230 nan 0.000 0.490 43 R N 4.315 124.719 120.500 -0.161 0.000 2.196 43 R HA -0.123 4.218 4.340 0.001 0.000 0.259 43 R C 1.584 177.848 176.300 -0.060 0.000 1.154 43 R CA 3.424 59.473 56.100 -0.085 0.000 0.976 43 R CB -1.735 28.505 30.300 -0.100 0.000 0.888 43 R HN 1.758 nan 8.270 nan 0.000 0.453 44 A N -2.225 120.551 122.820 -0.074 0.000 2.285 44 A HA -0.233 4.087 4.320 0.001 0.000 0.199 44 A C 1.678 179.249 177.584 -0.022 0.000 1.171 44 A CA 1.262 53.282 52.037 -0.030 0.000 1.252 44 A CB -1.543 17.453 19.000 -0.008 0.000 1.275 44 A HN 0.771 nan 8.150 nan 0.000 0.641 45 D N 1.366 121.745 120.400 -0.035 0.000 2.108 45 D HA -0.184 4.456 4.640 0.001 0.000 0.190 45 D C 1.893 178.164 176.300 -0.050 0.000 0.995 45 D CA 1.819 55.798 54.000 -0.035 0.000 0.834 45 D CB -0.851 39.922 40.800 -0.045 0.000 0.967 45 D HN 0.443 nan 8.370 nan 0.000 0.446 46 L N 1.290 122.437 121.223 -0.127 0.000 2.082 46 L HA -0.248 4.093 4.340 0.001 0.000 0.223 46 L C 2.691 179.540 176.870 -0.035 0.000 1.086 46 L CA 2.198 56.908 54.840 -0.217 0.000 0.793 46 L CB -1.560 40.295 42.059 -0.340 0.000 0.896 46 L HN 0.231 nan 8.230 nan 0.000 0.441 47 A N -1.319 121.495 122.820 -0.011 0.000 2.209 47 A HA -0.134 4.187 4.320 0.001 0.000 0.212 47 A C 2.342 180.024 177.584 0.164 0.000 1.158 47 A CA 0.790 52.889 52.037 0.103 0.000 0.742 47 A CB -0.400 18.632 19.000 0.054 0.000 0.790 47 A HN 0.378 nan 8.150 nan 0.000 0.472 48 R N -0.308 120.247 120.500 0.090 0.000 2.210 48 R HA 0.008 4.349 4.340 0.001 0.000 0.203 48 R C 0.024 176.378 176.300 0.091 0.000 1.010 48 R CA 0.348 56.487 56.100 0.065 0.000 1.008 48 R CB 0.138 30.458 30.300 0.033 0.000 0.923 48 R HN 0.428 nan 8.270 nan 0.000 0.469 49 D N 0.750 121.243 120.400 0.156 0.000 2.343 49 D HA 0.041 4.681 4.640 0.001 0.000 0.255 49 D C -1.851 174.592 176.300 0.238 0.000 1.187 49 D CA -2.234 51.892 54.000 0.210 0.000 0.875 49 D CB 1.644 42.660 40.800 0.360 0.000 1.136 49 D HN -0.176 nan 8.370 nan 0.000 0.469 50 P HA -0.169 nan 4.420 nan 0.000 0.213 50 P C 1.503 178.885 177.300 0.137 0.000 1.176 50 P CA 1.402 64.578 63.100 0.126 0.000 0.919 50 P CB 0.148 31.880 31.700 0.054 0.000 0.791 51 S N -1.724 113.992 115.700 0.025 0.000 2.399 51 S HA -0.237 4.234 4.470 0.001 0.000 0.235 51 S C 1.638 176.115 174.600 -0.205 0.000 1.063 51 S CA 1.684 59.796 58.200 -0.148 0.000 1.070 51 S CB -1.157 61.838 63.200 -0.341 0.000 0.904 51 S HN 0.081 nan 8.310 nan 0.000 0.456 52 F N -0.883 119.130 119.950 0.106 0.000 2.219 52 F HA 0.143 4.670 4.527 0.001 0.000 0.294 52 F C 2.103 177.988 175.800 0.141 0.000 1.086 52 F CA 0.332 58.395 58.000 0.105 0.000 1.330 52 F CB -0.931 38.109 39.000 0.067 0.000 1.047 52 F HN 0.123 nan 8.300 nan 0.000 0.495 53 Y N 0.567 121.005 120.300 0.229 0.000 2.069 53 Y HA -0.313 4.237 4.550 0.001 0.000 0.278 53 Y C 2.498 178.508 175.900 0.184 0.000 1.175 53 Y CA 1.642 59.844 58.100 0.170 0.000 1.134 53 Y CB -0.590 37.933 38.460 0.105 0.000 0.965 53 Y HN -0.008 nan 8.280 nan 0.000 0.498 54 L N 0.847 122.244 121.223 0.290 0.000 1.944 54 L HA -0.300 4.040 4.340 0.001 0.000 0.218 54 L C 2.772 179.696 176.870 0.089 0.000 1.075 54 L CA 2.863 57.801 54.840 0.163 0.000 0.767 54 L CB -1.861 40.260 42.059 0.102 0.000 0.890 54 L HN 0.398 nan 8.230 nan 0.000 0.434 55 R N -0.477 120.069 120.500 0.076 0.000 2.134 55 R HA -0.308 4.032 4.340 0.001 0.000 0.248 55 R C 2.172 178.534 176.300 0.103 0.000 1.143 55 R CA 2.464 58.604 56.100 0.066 0.000 0.957 55 R CB -2.209 28.123 30.300 0.055 0.000 0.867 55 R HN 0.574 nan 8.270 nan 0.000 0.441 56 F N 0.639 120.580 119.950 -0.016 0.000 2.084 56 F HA -0.040 4.487 4.527 0.001 0.000 0.296 56 F C 2.697 178.421 175.800 -0.127 0.000 1.111 56 F CA 1.971 59.933 58.000 -0.064 0.000 1.224 56 F CB -0.303 38.635 39.000 -0.104 0.000 0.991 56 F HN 0.206 nan 8.300 nan 0.000 0.471 57 R N 0.365 120.826 120.500 -0.064 0.000 2.097 57 R HA -0.185 4.155 4.340 0.001 0.000 0.236 57 R C 2.507 178.723 176.300 -0.141 0.000 1.135 57 R CA 2.022 58.034 56.100 -0.147 0.000 0.934 57 R CB -0.440 29.818 30.300 -0.069 0.000 0.846 57 R HN 0.160 nan 8.270 nan 0.000 0.431 58 R N -0.004 120.453 120.500 -0.072 0.000 2.117 58 R HA -0.225 4.116 4.340 0.001 0.000 0.243 58 R C 2.250 178.489 176.300 -0.101 0.000 1.143 58 R CA 1.906 57.967 56.100 -0.064 0.000 0.968 58 R CB -0.349 29.934 30.300 -0.027 0.000 0.863 58 R HN 0.484 nan 8.270 nan 0.000 0.444 59 E N 0.494 120.613 120.200 -0.136 0.000 2.021 59 E HA -0.248 4.102 4.350 0.001 0.000 0.200 59 E C 1.922 178.398 176.600 -0.206 0.000 1.015 59 E CA 1.688 57.992 56.400 -0.160 0.000 0.824 59 E CB -0.196 29.373 29.700 -0.218 0.000 0.762 59 E HN 0.312 nan 8.360 nan 0.000 0.454 60 A N 0.799 123.428 122.820 -0.319 0.000 1.884 60 A HA -0.342 3.978 4.320 0.001 0.000 0.219 60 A C 2.196 179.673 177.584 -0.179 0.000 1.197 60 A CA 2.385 54.260 52.037 -0.270 0.000 0.637 60 A CB -0.956 17.860 19.000 -0.306 0.000 0.827 60 A HN 0.529 nan 8.150 nan 0.000 0.450 61 Q N -0.726 118.985 119.800 -0.148 0.000 2.124 61 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 61 Q C 1.979 177.913 176.000 -0.110 0.000 0.977 61 Q CA 1.526 57.266 55.803 -0.106 0.000 0.850 61 Q CB -0.352 28.339 28.738 -0.078 0.000 0.901 61 Q HN 0.822 nan 8.270 nan 0.000 0.429 62 N N 0.606 119.237 118.700 -0.114 0.000 2.058 62 N HA -0.155 4.585 4.740 0.001 0.000 0.191 62 N C 1.871 177.263 175.510 -0.197 0.000 1.037 62 N CA 0.913 53.891 53.050 -0.120 0.000 0.848 62 N CB -0.124 38.315 38.487 -0.079 0.000 1.021 62 N HN 0.214 nan 8.380 nan 0.000 0.422 63 A N 1.405 124.089 122.820 -0.227 0.000 1.841 63 A HA -0.107 4.214 4.320 0.001 0.000 0.216 63 A C 2.356 179.782 177.584 -0.263 0.000 1.199 63 A CA 1.988 53.819 52.037 -0.344 0.000 0.621 63 A CB -1.324 17.527 19.000 -0.249 0.000 0.835 63 A HN 0.356 nan 8.150 nan 0.000 0.445 64 A N -0.234 122.481 122.820 -0.175 0.000 1.927 64 A HA 0.033 4.354 4.320 0.001 0.000 0.220 64 A C 2.359 179.883 177.584 -0.099 0.000 1.185 64 A CA 2.477 54.445 52.037 -0.115 0.000 0.639 64 A CB -1.146 17.807 19.000 -0.079 0.000 0.820 64 A HN 1.367 nan 8.150 nan 0.000 0.451 65 A N -1.262 121.489 122.820 -0.113 0.000 2.248 65 A HA 0.368 4.688 4.320 0.001 0.000 0.210 65 A C 0.642 178.155 177.584 -0.117 0.000 1.174 65 A CA 0.943 52.922 52.037 -0.095 0.000 0.750 65 A CB -1.007 17.939 19.000 -0.090 0.000 0.780 65 A HN 1.079 nan 8.150 nan 0.000 0.478 66 L N -2.614 118.523 121.223 -0.143 0.000 2.408 66 L HA 0.610 4.951 4.340 0.001 0.000 0.268 66 L C -0.859 176.035 176.870 0.041 0.000 0.986 66 L CA -0.863 53.919 54.840 -0.097 0.000 0.820 66 L CB 1.713 43.633 42.059 -0.232 0.000 1.303 66 L HN 0.166 nan 8.230 nan 0.000 0.411 67 N N 1.922 120.775 118.700 0.255 0.000 2.410 67 N HA 0.470 5.210 4.740 0.001 0.000 0.287 67 N C -1.831 173.843 175.510 0.273 0.000 1.044 67 N CA -0.349 52.835 53.050 0.224 0.000 0.881 67 N CB 1.555 40.111 38.487 0.114 0.000 1.405 67 N HN 0.934 nan 8.380 nan 0.000 0.490 68 H N 3.634 122.718 119.070 0.023 0.000 3.112 68 H HA 0.265 4.822 4.556 0.001 0.000 0.347 68 H C -2.506 172.770 175.328 -0.086 0.000 1.188 68 H CA -0.923 55.028 56.048 -0.161 0.000 1.240 68 H CB 2.524 32.161 29.762 -0.208 0.000 1.920 68 H HN 0.417 nan 8.280 nan 0.000 0.535 69 P HA 0.045 nan 4.420 nan 0.000 0.230 69 P C 0.544 177.957 177.300 0.189 0.000 1.158 69 P CA 0.944 64.111 63.100 0.112 0.000 0.769 69 P CB 0.243 31.927 31.700 -0.027 0.000 0.807 70 A N -0.919 122.112 122.820 0.351 0.000 2.465 70 A HA 0.364 4.685 4.320 0.001 0.000 0.255 70 A C 0.725 178.306 177.584 -0.005 0.000 1.274 70 A CA -0.124 51.952 52.037 0.064 0.000 0.920 70 A CB -0.281 18.702 19.000 -0.028 0.000 1.033 70 A HN 0.116 nan 8.150 nan 0.000 0.516 71 I N 0.407 121.010 120.570 0.055 0.000 2.545 71 I HA 0.276 4.447 4.170 0.001 0.000 0.292 71 I C -0.369 175.787 176.117 0.064 0.000 1.040 71 I CA -1.093 60.260 61.300 0.088 0.000 1.068 71 I CB 2.375 40.419 38.000 0.072 0.000 1.251 71 I HN -0.106 nan 8.210 nan 0.000 0.424 72 V N 4.715 124.676 119.914 0.079 0.000 2.788 72 V HA 0.175 4.295 4.120 0.001 0.000 0.307 72 V C 0.773 176.816 176.094 -0.085 0.000 1.069 72 V CA -0.314 61.985 62.300 -0.002 0.000 1.173 72 V CB 0.532 32.370 31.823 0.025 0.000 0.925 72 V HN 0.818 nan 8.190 nan 0.000 0.492 73 A N 4.649 127.366 122.820 -0.172 0.000 2.293 73 A HA 0.719 5.040 4.320 0.001 0.000 0.302 73 A C -0.418 176.945 177.584 -0.369 0.000 1.119 73 A CA -0.525 51.367 52.037 -0.241 0.000 0.823 73 A CB 1.030 19.890 19.000 -0.232 0.000 1.097 73 A HN 0.700 nan 8.150 nan 0.000 0.491 74 V N 1.919 121.680 119.914 -0.255 0.000 2.394 74 V HA 0.216 4.337 4.120 0.001 0.000 0.282 74 V C -0.257 175.791 176.094 -0.077 0.000 1.031 74 V CA -0.086 62.085 62.300 -0.215 0.000 0.881 74 V CB 0.784 32.530 31.823 -0.129 0.000 0.982 74 V HN 0.891 nan 8.190 nan 0.000 0.451 75 Y N 1.147 121.455 120.300 0.012 0.000 2.478 75 Y HA 0.412 4.962 4.550 0.001 0.000 0.261 75 Y C 0.701 176.633 175.900 0.053 0.000 1.127 75 Y CA -0.441 57.682 58.100 0.038 0.000 1.288 75 Y CB 0.387 38.884 38.460 0.061 0.000 1.084 75 Y HN 0.705 nan 8.280 nan 0.000 0.530 76 D N -1.944 118.556 120.400 0.167 0.000 2.951 76 D HA 0.177 4.817 4.640 0.001 0.000 0.262 76 D C -1.321 175.024 176.300 0.074 0.000 1.110 76 D CA -0.176 53.912 54.000 0.146 0.000 0.724 76 D CB 1.180 42.136 40.800 0.260 0.000 1.516 76 D HN -0.119 nan 8.370 nan 0.000 0.447 77 T N 0.454 115.021 114.554 0.022 0.000 2.933 77 T HA 0.842 5.192 4.350 0.001 0.000 0.305 77 T C -0.342 174.192 174.700 -0.276 0.000 1.092 77 T CA 0.304 62.320 62.100 -0.140 0.000 1.008 77 T CB 1.268 70.029 68.868 -0.179 0.000 1.102 77 T HN 0.546 nan 8.240 nan 0.000 0.469 78 G N 1.969 110.200 108.800 -0.949 0.000 2.911 78 G HA2 0.721 4.681 3.960 0.001 0.000 0.299 78 G HA3 0.721 4.681 3.960 0.001 0.000 0.299 78 G C -1.756 172.632 174.900 -0.853 0.000 1.283 78 G CA -0.943 43.712 45.100 -0.743 0.000 0.805 78 G HN 0.883 nan 8.290 nan 0.000 0.548 79 E N -0.907 119.153 120.200 -0.232 0.000 2.265 79 E HA 0.619 4.970 4.350 0.001 0.000 0.262 79 E C -0.421 176.368 176.600 0.314 0.000 0.889 79 E CA -0.960 55.477 56.400 0.062 0.000 0.789 79 E CB 1.847 31.622 29.700 0.125 0.000 1.221 79 E HN 0.707 nan 8.360 nan 0.000 0.414 80 A N 2.830 125.946 122.820 0.493 0.000 2.440 80 A HA 0.499 4.819 4.320 0.001 0.000 0.251 80 A C 0.342 178.037 177.584 0.184 0.000 1.089 80 A CA 0.131 52.355 52.037 0.310 0.000 0.779 80 A CB 0.197 19.334 19.000 0.228 0.000 1.022 80 A HN 0.821 nan 8.150 nan 0.000 0.492 81 E N 1.779 122.058 120.200 0.133 0.000 2.042 81 E HA 0.489 4.840 4.350 0.001 0.000 0.260 81 E C 0.267 176.908 176.600 0.069 0.000 0.975 81 E CA -0.178 56.278 56.400 0.092 0.000 0.799 81 E CB 0.128 29.874 29.700 0.076 0.000 1.131 81 E HN 1.149 nan 8.360 nan 0.000 0.423 82 T N -1.410 113.183 114.554 0.065 0.000 2.884 82 T HA 0.551 4.902 4.350 0.001 0.000 0.277 82 T C -1.590 173.132 174.700 0.036 0.000 0.976 82 T CA -1.185 60.943 62.100 0.048 0.000 0.956 82 T CB 1.455 70.351 68.868 0.047 0.000 1.113 82 T HN 0.055 nan 8.240 nan 0.000 0.554 83 P HA 0.199 nan 4.420 nan 0.000 0.219 83 P C 0.684 177.997 177.300 0.021 0.000 1.150 83 P CA 0.604 63.716 63.100 0.021 0.000 0.814 83 P CB -0.200 31.510 31.700 0.017 0.000 0.787 84 A N -0.202 122.632 122.820 0.023 0.000 2.840 84 A HA 0.538 4.859 4.320 0.001 0.000 0.269 84 A C 1.075 178.676 177.584 0.028 0.000 1.439 84 A CA 0.317 52.367 52.037 0.022 0.000 1.083 84 A CB -1.619 17.394 19.000 0.020 0.000 1.019 84 A HN 0.299 nan 8.150 nan 0.000 0.607 85 G N 0.491 109.310 108.800 0.031 0.000 2.645 85 G HA2 -0.184 3.776 3.960 0.001 0.000 0.239 85 G HA3 -0.184 3.776 3.960 0.001 0.000 0.239 85 G C -2.841 172.093 174.900 0.055 0.000 1.331 85 G CA -0.302 44.821 45.100 0.037 0.000 0.890 85 G HN 0.517 nan 8.290 nan 0.000 0.572 86 P HA 0.579 nan 4.420 nan 0.000 0.284 86 P C -0.876 176.490 177.300 0.111 0.000 1.253 86 P CA -0.210 62.950 63.100 0.099 0.000 0.800 86 P CB 1.489 33.248 31.700 0.098 0.000 0.961 87 L N 5.247 126.555 121.223 0.142 0.000 2.485 87 L HA 0.385 4.725 4.340 0.001 0.000 0.260 87 L C -2.277 174.692 176.870 0.166 0.000 0.998 87 L CA -1.855 53.058 54.840 0.122 0.000 0.883 87 L CB 1.849 43.981 42.059 0.121 0.000 1.196 87 L HN 0.240 nan 8.230 nan 0.000 0.443 88 P HA 0.186 nan 4.420 nan 0.000 0.268 88 P C -1.436 175.958 177.300 0.155 0.000 1.205 88 P CA 0.065 63.168 63.100 0.005 0.000 0.771 88 P CB 0.588 32.203 31.700 -0.142 0.000 0.858 89 Y N 0.023 120.503 120.300 0.300 0.000 2.615 89 Y HA 0.795 5.345 4.550 0.001 0.000 0.341 89 Y C -0.969 175.059 175.900 0.214 0.000 1.089 89 Y CA -1.645 56.647 58.100 0.320 0.000 1.049 89 Y CB 1.172 39.712 38.460 0.133 0.000 1.296 89 Y HN 0.110 nan 8.280 nan 0.000 0.470 90 I N 2.323 123.082 120.570 0.315 0.000 2.478 90 I HA 0.427 4.597 4.170 0.001 0.000 0.287 90 I C -1.206 174.950 176.117 0.065 0.000 1.042 90 I CA -1.155 60.178 61.300 0.054 0.000 1.067 90 I CB 2.228 40.133 38.000 -0.159 0.000 1.233 90 I HN 0.486 nan 8.210 nan 0.000 0.431 91 V N 7.033 126.960 119.914 0.021 0.000 2.385 91 V HA 0.444 4.565 4.120 0.001 0.000 0.269 91 V C 0.188 176.251 176.094 -0.051 0.000 1.043 91 V CA -0.177 62.085 62.300 -0.064 0.000 0.906 91 V CB 0.956 32.693 31.823 -0.143 0.000 0.995 91 V HN 0.668 nan 8.190 nan 0.000 0.467 92 M N 3.200 122.746 119.600 -0.091 0.000 2.662 92 M HA 0.450 4.931 4.480 0.001 0.000 0.310 92 M C 0.144 176.254 176.300 -0.316 0.000 1.204 92 M CA -0.701 54.455 55.300 -0.240 0.000 0.891 92 M CB 2.268 34.789 32.600 -0.131 0.000 1.732 92 M HN 0.827 nan 8.290 nan 0.000 0.467 93 E N 1.350 121.160 120.200 -0.650 0.000 2.452 93 E HA -0.061 4.290 4.350 0.001 0.000 0.261 93 E C -1.426 175.179 176.600 0.008 0.000 0.987 93 E CA -0.015 56.175 56.400 -0.351 0.000 0.926 93 E CB 0.500 30.019 29.700 -0.301 0.000 0.934 93 E HN 0.598 nan 8.360 nan 0.000 0.452 94 Y N 3.341 123.664 120.300 0.038 0.000 2.309 94 Y HA 0.363 4.914 4.550 0.001 0.000 0.327 94 Y C -0.889 175.026 175.900 0.025 0.000 1.172 94 Y CA -1.052 57.067 58.100 0.032 0.000 1.280 94 Y CB 1.022 39.518 38.460 0.061 0.000 1.234 94 Y HN 0.362 nan 8.280 nan 0.000 0.512 95 V N 6.124 125.637 119.914 -0.669 0.000 2.325 95 V HA 0.093 4.214 4.120 0.001 0.000 0.280 95 V C -0.575 174.921 176.094 -0.997 0.000 1.016 95 V CA -0.961 60.928 62.300 -0.685 0.000 0.818 95 V CB 1.014 32.668 31.823 -0.281 0.000 1.019 95 V HN 0.743 nan 8.190 nan 0.000 0.434 96 D N 3.977 123.752 120.400 -1.041 0.000 2.367 96 D HA 0.500 5.141 4.640 0.001 0.000 0.255 96 D C 0.457 176.625 176.300 -0.219 0.000 1.300 96 D CA 1.202 54.899 54.000 -0.505 0.000 0.959 96 D CB 0.901 41.595 40.800 -0.177 0.000 1.064 96 D HN 0.787 nan 8.370 nan 0.000 0.509 97 G N 1.056 109.771 108.800 -0.141 0.000 2.510 97 G HA2 0.476 4.437 3.960 0.001 0.000 0.277 97 G HA3 0.476 4.437 3.960 0.001 0.000 0.277 97 G C -0.978 173.898 174.900 -0.040 0.000 1.223 97 G CA 0.033 45.088 45.100 -0.075 0.000 0.887 97 G HN 0.494 nan 8.290 nan 0.000 0.485 98 V N -2.184 117.710 119.914 -0.033 0.000 3.102 98 V HA 0.928 5.049 4.120 0.001 0.000 0.312 98 V C 0.165 176.244 176.094 -0.025 0.000 1.135 98 V CA 0.109 62.397 62.300 -0.020 0.000 1.022 98 V CB 1.292 33.109 31.823 -0.009 0.000 1.056 98 V HN 1.625 nan 8.190 nan 0.000 0.436 99 T N 0.325 114.866 114.554 -0.021 0.000 2.928 99 T HA 0.479 4.830 4.350 0.001 0.000 0.284 99 T C 1.116 175.803 174.700 -0.022 0.000 1.008 99 T CA -0.450 61.634 62.100 -0.027 0.000 1.057 99 T CB 1.122 69.975 68.868 -0.026 0.000 1.018 99 T HN 0.733 nan 8.240 nan 0.000 0.493 100 L N 1.456 122.659 121.223 -0.034 0.000 2.064 100 L HA -0.202 4.139 4.340 0.001 0.000 0.216 100 L C 3.069 179.934 176.870 -0.009 0.000 1.077 100 L CA 2.222 57.045 54.840 -0.029 0.000 0.766 100 L CB -0.689 41.336 42.059 -0.057 0.000 0.890 100 L HN 0.852 nan 8.230 nan 0.000 0.435 101 R N 0.524 121.015 120.500 -0.016 0.000 2.103 101 R HA -0.229 4.111 4.340 0.001 0.000 0.234 101 R C 1.869 178.195 176.300 0.043 0.000 1.132 101 R CA 2.502 58.613 56.100 0.017 0.000 0.925 101 R CB -0.373 29.933 30.300 0.010 0.000 0.842 101 R HN 0.342 nan 8.270 nan 0.000 0.430 102 D N 0.519 120.926 120.400 0.012 0.000 2.104 102 D HA -0.193 4.447 4.640 0.001 0.000 0.194 102 D C 1.947 178.284 176.300 0.063 0.000 0.994 102 D CA 1.360 55.362 54.000 0.003 0.000 0.830 102 D CB -0.433 40.354 40.800 -0.022 0.000 0.959 102 D HN 0.337 nan 8.370 nan 0.000 0.452 103 I N 0.420 121.015 120.570 0.041 0.000 2.208 103 I HA -0.245 3.926 4.170 0.001 0.000 0.245 103 I C 2.162 178.316 176.117 0.062 0.000 1.097 103 I CA 0.962 62.289 61.300 0.045 0.000 1.363 103 I CB 0.109 38.121 38.000 0.020 0.000 1.051 103 I HN -0.169 nan 8.210 nan 0.000 0.413 104 V N 0.698 120.651 119.914 0.065 0.000 2.427 104 V HA -0.293 3.828 4.120 0.001 0.000 0.248 104 V C 2.564 178.710 176.094 0.086 0.000 1.051 104 V CA 2.122 64.459 62.300 0.062 0.000 1.048 104 V CB -1.051 30.805 31.823 0.056 0.000 0.666 104 V HN 0.608 nan 8.190 nan 0.000 0.456 105 H N 1.042 120.120 119.070 0.013 0.000 2.421 105 H HA -0.115 4.442 4.556 0.001 0.000 0.298 105 H C 2.056 177.390 175.328 0.010 0.000 1.087 105 H CA 2.252 58.308 56.048 0.014 0.000 1.330 105 H CB -0.024 29.750 29.762 0.020 0.000 1.388 105 H HN 0.559 nan 8.280 nan 0.000 0.526 106 T N -1.651 113.046 114.554 0.237 0.000 3.039 106 T HA 0.057 4.407 4.350 0.001 0.000 0.250 106 T C 1.887 176.614 174.700 0.045 0.000 1.052 106 T CA 0.550 62.738 62.100 0.148 0.000 1.125 106 T CB 0.170 69.140 68.868 0.170 0.000 0.908 106 T HN 0.140 nan 8.240 nan 0.000 0.473 107 E N 1.026 121.250 120.200 0.040 0.000 2.122 107 E HA 0.404 4.754 4.350 0.001 0.000 0.190 107 E C 1.273 177.875 176.600 0.003 0.000 0.977 107 E CA 0.928 57.340 56.400 0.020 0.000 0.820 107 E CB -0.057 29.657 29.700 0.024 0.000 0.770 107 E HN 0.659 nan 8.360 nan 0.000 0.462 108 G N 0.134 108.929 108.800 -0.008 0.000 2.512 108 G HA2 -0.179 3.781 3.960 0.001 0.000 0.210 108 G HA3 -0.179 3.781 3.960 0.001 0.000 0.210 108 G C -2.485 172.410 174.900 -0.009 0.000 1.295 108 G CA -0.493 44.590 45.100 -0.027 0.000 0.934 108 G HN 0.076 nan 8.290 nan 0.000 0.554 109 P HA 0.428 nan 4.420 nan 0.000 0.273 109 P C 0.103 177.426 177.300 0.038 0.000 1.250 109 P CA -0.030 63.078 63.100 0.013 0.000 0.793 109 P CB 0.440 32.158 31.700 0.030 0.000 1.011 110 M N -1.561 118.060 119.600 0.035 0.000 2.537 110 M HA 0.419 4.899 4.480 0.001 0.000 0.324 110 M C 0.436 176.752 176.300 0.026 0.000 1.187 110 M CA -0.848 54.468 55.300 0.027 0.000 0.993 110 M CB 1.013 33.622 32.600 0.016 0.000 1.666 110 M HN 0.226 nan 8.290 nan 0.000 0.461 111 T N 1.032 115.594 114.554 0.012 0.000 2.872 111 T HA 0.037 4.388 4.350 0.001 0.000 0.292 111 T C -1.871 172.822 174.700 -0.013 0.000 1.036 111 T CA -0.270 61.826 62.100 -0.007 0.000 1.136 111 T CB 0.085 68.942 68.868 -0.018 0.000 1.052 111 T HN 0.611 nan 8.240 nan 0.000 0.512 112 P HA -0.119 nan 4.420 nan 0.000 0.214 112 P C 1.882 179.161 177.300 -0.036 0.000 1.169 112 P CA 2.725 65.805 63.100 -0.033 0.000 0.908 112 P CB -0.294 31.374 31.700 -0.053 0.000 0.791 113 K N 0.457 120.814 120.400 -0.072 0.000 2.032 113 K HA -0.293 4.027 4.320 0.001 0.000 0.218 113 K C 2.264 178.857 176.600 -0.012 0.000 1.054 113 K CA 2.554 58.776 56.287 -0.109 0.000 0.941 113 K CB -1.843 30.565 32.500 -0.154 0.000 0.720 113 K HN 0.105 nan 8.250 nan 0.000 0.449 114 R N -0.399 120.097 120.500 -0.006 0.000 2.080 114 R HA -0.074 4.267 4.340 0.001 0.000 0.236 114 R C 2.710 179.023 176.300 0.022 0.000 1.137 114 R CA 1.667 57.776 56.100 0.015 0.000 0.943 114 R CB -0.635 29.669 30.300 0.006 0.000 0.846 114 R HN 0.514 nan 8.270 nan 0.000 0.431 115 A N 1.231 124.058 122.820 0.012 0.000 1.903 115 A HA -0.220 4.101 4.320 0.001 0.000 0.219 115 A C 2.182 179.777 177.584 0.018 0.000 1.191 115 A CA 1.869 53.913 52.037 0.010 0.000 0.638 115 A CB -0.671 18.331 19.000 0.004 0.000 0.823 115 A HN 0.390 nan 8.150 nan 0.000 0.451 116 I N -0.376 120.216 120.570 0.037 0.000 2.099 116 I HA -0.315 3.855 4.170 0.001 0.000 0.239 116 I C 2.555 178.703 176.117 0.052 0.000 1.066 116 I CA 2.046 63.381 61.300 0.058 0.000 1.324 116 I CB -0.663 37.410 38.000 0.121 0.000 1.037 116 I HN 0.452 nan 8.210 nan 0.000 0.401 117 E N 0.504 120.754 120.200 0.084 0.000 2.077 117 E HA -0.177 4.173 4.350 0.001 0.000 0.193 117 E C 2.251 178.855 176.600 0.006 0.000 0.989 117 E CA 1.478 57.901 56.400 0.037 0.000 0.800 117 E CB -0.314 29.420 29.700 0.057 0.000 0.746 117 E HN 0.315 nan 8.360 nan 0.000 0.452 118 V N 1.802 121.721 119.914 0.009 0.000 2.287 118 V HA -0.270 3.850 4.120 0.001 0.000 0.248 118 V C 2.263 178.343 176.094 -0.023 0.000 1.053 118 V CA 1.427 63.722 62.300 -0.009 0.000 1.027 118 V CB -0.475 31.343 31.823 -0.008 0.000 0.646 118 V HN 0.274 nan 8.190 nan 0.000 0.447 119 I N 0.625 121.182 120.570 -0.022 0.000 2.202 119 I HA -0.155 4.015 4.170 0.001 0.000 0.242 119 I C 2.827 178.919 176.117 -0.042 0.000 1.091 119 I CA 1.676 62.955 61.300 -0.035 0.000 1.368 119 I CB -1.882 36.101 38.000 -0.028 0.000 1.058 119 I HN 0.298 nan 8.210 nan 0.000 0.410 120 A N 1.338 124.137 122.820 -0.036 0.000 1.909 120 A HA -0.315 4.005 4.320 0.001 0.000 0.221 120 A C 2.001 179.558 177.584 -0.046 0.000 1.223 120 A CA 2.701 54.709 52.037 -0.047 0.000 0.658 120 A CB -1.008 17.963 19.000 -0.048 0.000 0.831 120 A HN 0.400 nan 8.150 nan 0.000 0.462 121 D N -0.385 119.992 120.400 -0.038 0.000 2.104 121 D HA -0.027 4.613 4.640 0.001 0.000 0.194 121 D C 2.282 178.549 176.300 -0.055 0.000 0.994 121 D CA 1.715 55.694 54.000 -0.034 0.000 0.830 121 D CB -0.602 40.183 40.800 -0.025 0.000 0.959 121 D HN 0.473 nan 8.370 nan 0.000 0.452 122 A N 0.374 123.156 122.820 -0.063 0.000 1.927 122 A HA -0.274 4.046 4.320 0.001 0.000 0.220 122 A C 2.489 180.019 177.584 -0.090 0.000 1.185 122 A CA 1.808 53.794 52.037 -0.085 0.000 0.639 122 A CB -1.126 17.822 19.000 -0.086 0.000 0.820 122 A HN 0.413 nan 8.150 nan 0.000 0.451 123 C N -1.368 117.891 119.300 -0.070 0.000 2.432 123 C HA -0.147 4.314 4.460 0.001 0.000 0.277 123 C C 2.826 177.784 174.990 -0.054 0.000 1.249 123 C CA 1.131 60.114 59.018 -0.058 0.000 1.725 123 C CB -1.560 26.144 27.740 -0.060 0.000 2.028 123 C HN 0.708 nan 8.230 nan 0.000 0.477 124 Q N 0.892 120.665 119.800 -0.045 0.000 2.045 124 Q HA -0.209 4.132 4.340 0.001 0.000 0.206 124 Q C 2.561 178.500 176.000 -0.103 0.000 0.991 124 Q CA 2.115 57.910 55.803 -0.014 0.000 0.851 124 Q CB -0.425 28.337 28.738 0.040 0.000 0.911 124 Q HN 0.736 nan 8.270 nan 0.000 0.418 125 A N 0.539 123.207 122.820 -0.253 0.000 1.869 125 A HA -0.245 4.076 4.320 0.001 0.000 0.218 125 A C 2.052 179.540 177.584 -0.160 0.000 1.203 125 A CA 1.792 53.607 52.037 -0.371 0.000 0.638 125 A CB -0.928 17.927 19.000 -0.242 0.000 0.831 125 A HN 0.325 nan 8.150 nan 0.000 0.450 126 L N 0.079 121.205 121.223 -0.161 0.000 2.141 126 L HA -0.164 4.177 4.340 0.001 0.000 0.209 126 L C 2.481 179.027 176.870 -0.540 0.000 1.094 126 L CA 1.556 56.222 54.840 -0.289 0.000 0.763 126 L CB -0.532 41.403 42.059 -0.207 0.000 0.908 126 L HN 0.549 nan 8.230 nan 0.000 0.437 127 N N -0.151 118.427 118.700 -0.203 0.000 2.080 127 N HA -0.254 4.486 4.740 0.001 0.000 0.189 127 N C 2.139 177.654 175.510 0.008 0.000 1.036 127 N CA 1.443 54.461 53.050 -0.054 0.000 0.846 127 N CB -0.175 38.358 38.487 0.077 0.000 1.015 127 N HN 0.287 nan 8.380 nan 0.000 0.423 128 F N 1.433 121.335 119.950 -0.081 0.000 2.063 128 F HA -0.331 4.196 4.527 0.001 0.000 0.298 128 F C 3.002 178.776 175.800 -0.043 0.000 1.105 128 F CA 1.913 59.905 58.000 -0.013 0.000 1.215 128 F CB -0.451 38.584 39.000 0.058 0.000 0.972 128 F HN 0.055 nan 8.300 nan 0.000 0.483 129 S N -0.672 114.965 115.700 -0.104 0.000 2.353 129 S HA -0.298 4.173 4.470 0.001 0.000 0.222 129 S C 1.704 176.251 174.600 -0.088 0.000 1.035 129 S CA 1.975 60.088 58.200 -0.145 0.000 1.025 129 S CB -0.739 62.467 63.200 0.010 0.000 0.902 129 S HN 0.649 nan 8.310 nan 0.000 0.440 130 H N 0.832 119.916 119.070 0.023 0.000 2.319 130 H HA -0.084 4.473 4.556 0.001 0.000 0.297 130 H C 2.591 177.903 175.328 -0.027 0.000 1.097 130 H CA 1.615 57.671 56.048 0.012 0.000 1.285 130 H CB -0.209 29.574 29.762 0.035 0.000 1.368 130 H HN 0.446 nan 8.280 nan 0.000 0.495 131 Q N 0.490 120.335 119.800 0.076 0.000 2.217 131 Q HA -0.163 4.178 4.340 0.001 0.000 0.209 131 Q C 1.046 176.998 176.000 -0.079 0.000 0.988 131 Q CA 1.112 56.920 55.803 0.008 0.000 0.878 131 Q CB -0.158 28.584 28.738 0.007 0.000 0.909 131 Q HN 0.641 nan 8.270 nan 0.000 0.424 132 N N -1.047 117.550 118.700 -0.172 0.000 2.268 132 N HA 0.087 4.827 4.740 0.001 0.000 0.204 132 N C 0.578 176.029 175.510 -0.098 0.000 1.124 132 N CA 0.718 53.649 53.050 -0.199 0.000 0.838 132 N CB 1.344 39.604 38.487 -0.378 0.000 0.994 132 N HN 0.362 nan 8.380 nan 0.000 0.489 133 G N 1.089 109.873 108.800 -0.027 0.000 2.141 133 G HA2 -0.204 3.757 3.960 0.001 0.000 0.242 133 G HA3 -0.204 3.757 3.960 0.001 0.000 0.242 133 G C -0.161 174.753 174.900 0.023 0.000 0.982 133 G CA -0.322 44.779 45.100 0.002 0.000 0.662 133 G HN 0.211 nan 8.290 nan 0.000 0.527 134 I N 0.932 121.530 120.570 0.047 0.000 2.339 134 I HA 0.538 4.709 4.170 0.001 0.000 0.290 134 I C 0.309 176.559 176.117 0.222 0.000 0.994 134 I CA -1.450 59.907 61.300 0.095 0.000 1.191 134 I CB 1.201 39.237 38.000 0.060 0.000 1.343 134 I HN -0.036 nan 8.210 nan 0.000 0.458 135 I N 5.541 126.228 120.570 0.195 0.000 2.392 135 I HA 0.228 4.398 4.170 0.001 0.000 0.295 135 I C 1.495 177.735 176.117 0.204 0.000 0.985 135 I CA -0.271 61.172 61.300 0.239 0.000 1.221 135 I CB 1.106 39.175 38.000 0.115 0.000 1.366 135 I HN 0.493 nan 8.210 nan 0.000 0.467 136 H N 6.680 125.825 119.070 0.125 0.000 2.384 136 H HA 0.074 4.630 4.556 0.001 0.000 0.300 136 H C 0.697 175.999 175.328 -0.043 0.000 1.057 136 H CA 1.277 57.310 56.048 -0.025 0.000 1.370 136 H CB 0.482 30.140 29.762 -0.174 0.000 1.417 136 H HN 0.591 nan 8.280 nan 0.000 0.527 137 R N -0.225 120.392 120.500 0.194 0.000 3.994 137 R HA -0.202 4.139 4.340 0.001 0.000 0.403 137 R C -0.496 175.900 176.300 0.160 0.000 1.126 137 R CA 1.225 57.400 56.100 0.125 0.000 1.143 137 R CB -2.010 28.319 30.300 0.050 0.000 1.695 137 R HN 0.347 nan 8.270 nan 0.000 0.555 138 D N 0.011 120.615 120.400 0.341 0.000 2.996 138 D HA 0.160 4.801 4.640 0.001 0.000 0.343 138 D C -0.759 175.611 176.300 0.117 0.000 1.574 138 D CA -0.164 53.983 54.000 0.244 0.000 0.773 138 D CB 0.852 41.753 40.800 0.167 0.000 1.241 138 D HN 0.031 nan 8.370 nan 0.000 0.469 139 V N 2.738 122.634 119.914 -0.030 0.000 2.470 139 V HA 0.401 4.522 4.120 0.001 0.000 0.276 139 V C 0.428 176.421 176.094 -0.168 0.000 1.040 139 V CA 0.153 62.318 62.300 -0.225 0.000 1.008 139 V CB 0.624 32.332 31.823 -0.191 0.000 0.990 139 V HN 0.252 nan 8.190 nan 0.000 0.477 140 K N 6.140 126.379 120.400 -0.269 0.000 2.625 140 K HA 0.387 4.707 4.320 0.001 0.000 0.284 140 K C -2.913 173.438 176.600 -0.416 0.000 0.984 140 K CA -1.427 54.545 56.287 -0.526 0.000 0.865 140 K CB 1.531 33.672 32.500 -0.597 0.000 1.468 140 K HN 0.182 nan 8.250 nan 0.000 0.407 141 P HA -0.256 nan 4.420 nan 0.000 0.218 141 P C 1.253 178.466 177.300 -0.145 0.000 1.152 141 P CA 2.414 65.365 63.100 -0.250 0.000 0.857 141 P CB -0.064 31.517 31.700 -0.198 0.000 0.787 142 A N -0.988 121.758 122.820 -0.124 0.000 2.209 142 A HA -0.080 4.241 4.320 0.001 0.000 0.212 142 A C 1.774 179.329 177.584 -0.049 0.000 1.158 142 A CA 1.045 53.050 52.037 -0.052 0.000 0.742 142 A CB -0.778 18.218 19.000 -0.006 0.000 0.790 142 A HN 0.158 nan 8.150 nan 0.000 0.472 143 N N -0.852 117.795 118.700 -0.089 0.000 2.184 143 N HA 0.282 5.023 4.740 0.001 0.000 0.206 143 N C -0.470 174.976 175.510 -0.106 0.000 1.151 143 N CA 0.187 53.190 53.050 -0.078 0.000 0.878 143 N CB 0.697 39.140 38.487 -0.073 0.000 1.014 143 N HN 0.407 nan 8.380 nan 0.000 0.512 144 I N 0.863 121.366 120.570 -0.112 0.000 2.474 144 I HA 0.370 4.540 4.170 0.001 0.000 0.294 144 I C -0.211 175.866 176.117 -0.067 0.000 1.005 144 I CA -0.399 60.842 61.300 -0.097 0.000 1.113 144 I CB 1.867 39.798 38.000 -0.115 0.000 1.289 144 I HN -0.321 nan 8.210 nan 0.000 0.436 145 M N 5.671 125.239 119.600 -0.054 0.000 2.602 145 M HA 0.556 5.036 4.480 0.001 0.000 0.312 145 M C -1.160 175.113 176.300 -0.044 0.000 1.181 145 M CA -0.924 54.348 55.300 -0.047 0.000 0.910 145 M CB 2.736 35.306 32.600 -0.050 0.000 1.723 145 M HN 0.257 nan 8.290 nan 0.000 0.459 146 I N 1.721 122.267 120.570 -0.041 0.000 2.355 146 I HA 0.225 4.395 4.170 0.001 0.000 0.288 146 I C 0.500 176.589 176.117 -0.047 0.000 0.999 146 I CA -0.348 60.930 61.300 -0.036 0.000 1.163 146 I CB 1.189 39.175 38.000 -0.025 0.000 1.316 146 I HN 0.748 nan 8.210 nan 0.000 0.454 147 S N 5.132 120.801 115.700 -0.053 0.000 2.576 147 S HA 0.250 4.721 4.470 0.001 0.000 0.272 147 S C 1.504 176.075 174.600 -0.048 0.000 1.352 147 S CA 0.325 58.484 58.200 -0.068 0.000 1.021 147 S CB 1.183 64.344 63.200 -0.064 0.000 0.887 147 S HN 0.722 nan 8.310 nan 0.000 0.542 148 A N 2.026 124.815 122.820 -0.051 0.000 1.917 148 A HA -0.064 4.256 4.320 0.001 0.000 0.219 148 A C 2.309 179.882 177.584 -0.017 0.000 1.182 148 A CA 2.198 54.219 52.037 -0.027 0.000 0.633 148 A CB -2.019 16.970 19.000 -0.019 0.000 0.819 148 A HN 1.483 nan 8.150 nan 0.000 0.448 149 T N -2.743 111.799 114.554 -0.020 0.000 3.400 149 T HA 0.072 4.422 4.350 0.001 0.000 0.254 149 T C 0.425 175.118 174.700 -0.013 0.000 1.153 149 T CA 0.644 62.737 62.100 -0.012 0.000 1.012 149 T CB -1.359 67.503 68.868 -0.010 0.000 0.994 149 T HN 0.635 nan 8.240 nan 0.000 0.555 150 N N 0.128 118.818 118.700 -0.016 0.000 2.725 150 N HA -0.172 4.568 4.740 0.001 0.000 0.249 150 N C 0.115 175.617 175.510 -0.014 0.000 1.103 150 N CA -0.055 52.987 53.050 -0.013 0.000 0.707 150 N CB -1.263 37.220 38.487 -0.007 0.000 1.043 150 N HN 0.807 nan 8.380 nan 0.000 0.553 151 A N -0.137 122.671 122.820 -0.019 0.000 2.287 151 A HA 0.623 4.943 4.320 0.001 0.000 0.273 151 A C 0.488 178.060 177.584 -0.020 0.000 1.091 151 A CA -0.286 51.741 52.037 -0.016 0.000 0.817 151 A CB 0.915 19.906 19.000 -0.016 0.000 1.069 151 A HN 0.066 nan 8.150 nan 0.000 0.492 152 V N 2.346 122.251 119.914 -0.015 0.000 2.394 152 V HA 0.360 4.481 4.120 0.001 0.000 0.282 152 V C -0.377 175.706 176.094 -0.019 0.000 1.031 152 V CA -0.532 61.754 62.300 -0.023 0.000 0.881 152 V CB 1.195 33.002 31.823 -0.027 0.000 0.982 152 V HN 0.756 nan 8.190 nan 0.000 0.451 153 K N 4.356 124.741 120.400 -0.026 0.000 2.559 153 K HA 0.470 4.791 4.320 0.001 0.000 0.249 153 K C -0.840 175.755 176.600 -0.009 0.000 0.958 153 K CA -0.590 55.691 56.287 -0.011 0.000 0.901 153 K CB 2.042 34.532 32.500 -0.018 0.000 1.124 153 K HN 0.389 nan 8.250 nan 0.000 0.437 154 V N 5.021 124.938 119.914 0.006 0.000 2.614 154 V HA 0.305 4.426 4.120 0.001 0.000 0.291 154 V C 0.330 176.495 176.094 0.118 0.000 1.049 154 V CA 0.137 62.434 62.300 -0.004 0.000 1.038 154 V CB 0.431 32.243 31.823 -0.018 0.000 0.980 154 V HN 0.736 nan 8.190 nan 0.000 0.481 155 M N 1.987 121.617 119.600 0.050 0.000 3.079 155 M HA 0.660 5.140 4.480 0.001 0.000 0.277 155 M C -0.425 175.919 176.300 0.074 0.000 1.317 155 M CA -0.902 54.490 55.300 0.154 0.000 0.793 155 M CB 0.927 33.590 32.600 0.106 0.000 1.690 155 M HN 0.323 nan 8.290 nan 0.000 0.451 156 D N 0.254 120.721 120.400 0.111 0.000 2.897 156 D HA -0.134 4.507 4.640 0.001 0.000 0.250 156 D C -1.115 175.036 176.300 -0.249 0.000 1.086 156 D CA 0.341 54.348 54.000 0.013 0.000 0.799 156 D CB -0.934 39.880 40.800 0.025 0.000 1.043 156 D HN 0.585 nan 8.370 nan 0.000 0.427 157 F N -0.112 119.745 119.950 -0.155 0.000 2.743 157 F HA 0.287 4.814 4.527 0.001 0.000 0.298 157 F C 2.188 177.861 175.800 -0.212 0.000 1.287 157 F CA 0.459 58.280 58.000 -0.298 0.000 1.436 157 F CB -0.204 38.684 39.000 -0.186 0.000 1.099 157 F HN 0.322 nan 8.300 nan 0.000 0.516 158 G N 1.097 109.837 108.800 -0.100 0.000 2.421 158 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 158 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 158 G C 1.378 176.269 174.900 -0.016 0.000 1.171 158 G CA 1.352 46.444 45.100 -0.015 0.000 0.775 158 G HN 0.515 nan 8.290 nan 0.000 0.543 159 I N -1.313 119.211 120.570 -0.077 0.000 4.082 159 I HA 0.599 4.769 4.170 0.001 0.000 0.337 159 I C 1.178 177.260 176.117 -0.057 0.000 1.352 159 I CA -1.215 60.060 61.300 -0.042 0.000 1.097 159 I CB 0.100 38.094 38.000 -0.010 0.000 1.048 159 I HN 0.083 nan 8.210 nan 0.000 0.393 160 A N 1.889 124.642 122.820 -0.113 0.000 2.591 160 A HA 0.523 4.844 4.320 0.001 0.000 0.244 160 A C 0.780 178.373 177.584 0.015 0.000 1.031 160 A CA 0.783 52.798 52.037 -0.037 0.000 0.767 160 A CB -0.469 18.570 19.000 0.066 0.000 0.942 160 A HN 0.668 nan 8.150 nan 0.000 0.514 161 R N 1.948 122.465 120.500 0.027 0.000 2.445 161 R HA 0.757 5.098 4.340 0.001 0.000 0.308 161 R C 0.436 176.751 176.300 0.026 0.000 0.961 161 R CA -0.002 56.108 56.100 0.017 0.000 0.862 161 R CB 0.576 30.881 30.300 0.008 0.000 1.144 161 R HN 2.170 nan 8.270 nan 0.000 0.447 162 A N 1.339 124.165 122.820 0.010 0.000 2.251 162 A HA 0.526 4.847 4.320 0.001 0.000 0.277 162 A C 0.784 178.370 177.584 0.003 0.000 1.313 162 A CA 0.017 52.056 52.037 0.003 0.000 0.813 162 A CB 0.189 19.182 19.000 -0.012 0.000 1.210 162 A HN 0.816 nan 8.150 nan 0.000 0.509 163 I N -0.373 120.195 120.570 -0.003 0.000 3.889 163 I HA 0.144 4.314 4.170 0.001 0.000 0.332 163 I C 1.817 177.929 176.117 -0.008 0.000 1.493 163 I CA 0.882 62.180 61.300 -0.004 0.000 1.158 163 I CB -1.604 36.393 38.000 -0.004 0.000 1.117 163 I HN 0.610 nan 8.210 nan 0.000 0.411 164 A N 1.019 123.833 122.820 -0.009 0.000 1.841 164 A HA -0.143 4.177 4.320 0.001 0.000 0.216 164 A C 0.803 178.381 177.584 -0.009 0.000 1.199 164 A CA 1.370 53.401 52.037 -0.010 0.000 0.621 164 A CB -0.294 18.699 19.000 -0.012 0.000 0.835 164 A HN 0.555 nan 8.150 nan 0.000 0.445 179 T N 1.060 115.644 114.554 0.050 0.000 13.540 179 T HA -0.104 4.247 4.350 0.001 0.000 0.419 179 T C 2.173 176.899 174.700 0.042 0.000 1.443 179 T CA 4.452 66.591 62.100 0.065 0.000 2.355 179 T CB -1.319 67.618 68.868 0.115 0.000 2.789 179 T HN 2.890 nan 8.240 nan 0.000 0.530 180 A N 0.094 122.941 122.820 0.046 0.000 1.249 180 A HA -0.224 4.096 4.320 0.001 0.000 0.251 180 A C 1.205 178.808 177.584 0.033 0.000 1.576 180 A CA 1.928 53.980 52.037 0.024 0.000 1.095 180 A CB -2.169 16.819 19.000 -0.019 0.000 1.471 180 A HN 1.629 nan 8.150 nan 0.000 0.723 181 Q N 0.019 119.732 119.800 -0.144 0.000 2.365 181 Q HA 0.203 4.544 4.340 0.001 0.000 0.203 181 Q C 0.627 176.503 176.000 -0.208 0.000 0.929 181 Q CA 1.424 57.093 55.803 -0.223 0.000 0.948 181 Q CB -0.029 28.466 28.738 -0.406 0.000 1.043 181 Q HN 0.961 nan 8.270 nan 0.000 0.505 182 Y N 0.109 120.583 120.300 0.289 0.000 2.612 182 Y HA 0.370 4.921 4.550 0.001 0.000 0.250 182 Y C 0.690 176.654 175.900 0.107 0.000 1.175 182 Y CA -0.734 57.476 58.100 0.183 0.000 1.205 182 Y CB 0.682 39.202 38.460 0.100 0.000 1.201 182 Y HN -0.008 nan 8.280 nan 0.000 0.532 183 L N 1.491 122.804 121.223 0.150 0.000 2.456 183 L HA 0.097 4.437 4.340 0.001 0.000 0.272 183 L C 0.928 177.677 176.870 -0.201 0.000 1.189 183 L CA 0.082 54.919 54.840 -0.004 0.000 0.846 183 L CB 0.906 42.988 42.059 0.037 0.000 1.111 183 L HN 0.262 nan 8.230 nan 0.000 0.475 184 S N 3.755 119.380 115.700 -0.125 0.000 2.601 184 S HA 0.256 4.727 4.470 0.001 0.000 0.271 184 S C -1.788 172.544 174.600 -0.447 0.000 1.305 184 S CA -1.170 56.798 58.200 -0.387 0.000 1.022 184 S CB 1.519 64.572 63.200 -0.245 0.000 0.940 184 S HN 0.410 nan 8.310 nan 0.000 0.525 185 P HA -0.167 nan 4.420 nan 0.000 0.216 185 P C 1.537 178.694 177.300 -0.238 0.000 1.150 185 P CA 1.388 64.276 63.100 -0.353 0.000 0.843 185 P CB -0.055 31.431 31.700 -0.357 0.000 0.787 186 E N 0.366 120.425 120.200 -0.234 0.000 2.150 186 E HA -0.206 4.144 4.350 0.001 0.000 0.193 186 E C 1.729 178.258 176.600 -0.118 0.000 0.985 186 E CA 1.148 57.457 56.400 -0.152 0.000 0.814 186 E CB -1.039 28.583 29.700 -0.130 0.000 0.752 186 E HN 0.398 nan 8.360 nan 0.000 0.466 187 Q N 0.965 120.694 119.800 -0.119 0.000 2.084 187 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 187 Q C 2.384 178.340 176.000 -0.073 0.000 0.978 187 Q CA 1.568 57.326 55.803 -0.074 0.000 0.844 187 Q CB -0.328 28.379 28.738 -0.052 0.000 0.898 187 Q HN 0.399 nan 8.270 nan 0.000 0.426 188 A N 2.031 124.792 122.820 -0.098 0.000 1.834 188 A HA -0.227 4.094 4.320 0.001 0.000 0.216 188 A C 2.116 179.636 177.584 -0.106 0.000 1.203 188 A CA 1.630 53.614 52.037 -0.089 0.000 0.621 188 A CB -0.683 18.256 19.000 -0.102 0.000 0.841 188 A HN 0.225 nan 8.150 nan 0.000 0.446 189 R N -1.358 119.066 120.500 -0.128 0.000 2.200 189 R HA 0.006 4.346 4.340 0.001 0.000 0.234 189 R C 1.029 177.278 176.300 -0.085 0.000 1.127 189 R CA 0.729 56.758 56.100 -0.118 0.000 0.989 189 R CB -0.428 29.801 30.300 -0.119 0.000 0.869 189 R HN 0.976 nan 8.270 nan 0.000 0.459 190 G N 1.771 110.526 108.800 -0.074 0.000 2.467 190 G HA2 -0.158 3.803 3.960 0.001 0.000 0.242 190 G HA3 -0.158 3.803 3.960 0.001 0.000 0.242 190 G C -0.871 173.999 174.900 -0.050 0.000 1.127 190 G CA -0.094 44.974 45.100 -0.054 0.000 0.924 190 G HN 0.309 nan 8.290 nan 0.000 0.499 191 D N -0.042 120.324 120.400 -0.055 0.000 2.450 191 D HA 0.581 5.222 4.640 0.001 0.000 0.238 191 D C 0.900 177.173 176.300 -0.044 0.000 1.020 191 D CA -0.029 53.941 54.000 -0.049 0.000 1.010 191 D CB 1.282 42.048 40.800 -0.057 0.000 1.342 191 D HN 0.574 nan 8.370 nan 0.000 0.530 192 S N -0.205 115.472 115.700 -0.038 0.000 2.643 192 S HA 0.142 4.612 4.470 0.001 0.000 0.310 192 S C 0.332 174.908 174.600 -0.040 0.000 1.253 192 S CA -0.749 57.431 58.200 -0.034 0.000 1.047 192 S CB 0.159 63.341 63.200 -0.030 0.000 0.767 192 S HN 0.455 nan 8.310 nan 0.000 0.498 193 V N 0.041 119.936 119.914 -0.033 0.000 3.019 193 V HA 0.959 5.079 4.120 0.001 0.000 0.317 193 V C -0.776 175.298 176.094 -0.033 0.000 1.094 193 V CA -0.681 61.598 62.300 -0.035 0.000 1.000 193 V CB 1.975 33.783 31.823 -0.025 0.000 1.060 193 V HN 1.114 nan 8.190 nan 0.000 0.443 194 D N 1.904 122.278 120.400 -0.044 0.000 2.825 194 D HA 0.602 5.243 4.640 0.001 0.000 0.327 194 D C 0.904 177.132 176.300 -0.119 0.000 1.277 194 D CA -0.016 53.944 54.000 -0.068 0.000 0.950 194 D CB 0.954 41.714 40.800 -0.068 0.000 1.438 194 D HN 0.895 nan 8.370 nan 0.000 0.526 195 A N -0.176 122.492 122.820 -0.253 0.000 1.954 195 A HA -0.316 4.005 4.320 0.001 0.000 0.222 195 A C 2.038 179.490 177.584 -0.220 0.000 1.199 195 A CA 2.546 54.255 52.037 -0.547 0.000 0.657 195 A CB -0.887 17.729 19.000 -0.641 0.000 0.823 195 A HN 0.494 nan 8.150 nan 0.000 0.463 196 R N 0.062 120.507 120.500 -0.093 0.000 2.081 196 R HA -0.071 4.270 4.340 0.001 0.000 0.235 196 R C 2.527 178.858 176.300 0.053 0.000 1.131 196 R CA 1.679 57.783 56.100 0.007 0.000 0.960 196 R CB -0.557 29.744 30.300 0.003 0.000 0.856 196 R HN 0.581 nan 8.270 nan 0.000 0.436 197 S N 0.844 116.552 115.700 0.012 0.000 2.382 197 S HA -0.143 4.327 4.470 0.001 0.000 0.228 197 S C 1.252 175.919 174.600 0.111 0.000 1.027 197 S CA 1.473 59.693 58.200 0.033 0.000 0.991 197 S CB -0.279 62.916 63.200 -0.009 0.000 0.823 197 S HN 0.283 nan 8.310 nan 0.000 0.469 198 D N 1.132 121.591 120.400 0.098 0.000 2.117 198 D HA -0.025 4.616 4.640 0.001 0.000 0.198 198 D C 2.061 178.452 176.300 0.151 0.000 0.982 198 D CA 0.556 54.641 54.000 0.143 0.000 0.828 198 D CB -0.489 40.454 40.800 0.239 0.000 0.967 198 D HN 0.158 nan 8.370 nan 0.000 0.464 199 V N 0.557 120.567 119.914 0.161 0.000 2.282 199 V HA -0.296 3.825 4.120 0.001 0.000 0.249 199 V C 2.187 178.399 176.094 0.197 0.000 1.057 199 V CA 1.647 64.052 62.300 0.175 0.000 1.032 199 V CB -0.576 31.369 31.823 0.203 0.000 0.645 199 V HN 0.238 nan 8.190 nan 0.000 0.447 200 Y N 0.841 121.189 120.300 0.081 0.000 2.145 200 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 200 Y C 2.813 178.758 175.900 0.077 0.000 1.145 200 Y CA 2.080 60.225 58.100 0.076 0.000 1.148 200 Y CB -0.348 38.131 38.460 0.032 0.000 0.981 200 Y HN 0.209 nan 8.280 nan 0.000 0.507 201 S N 0.353 116.200 115.700 0.245 0.000 2.365 201 S HA -0.218 4.252 4.470 0.001 0.000 0.225 201 S C 1.853 176.489 174.600 0.061 0.000 1.039 201 S CA 1.469 59.765 58.200 0.161 0.000 1.033 201 S CB -0.784 62.497 63.200 0.136 0.000 0.887 201 S HN 0.402 nan 8.310 nan 0.000 0.447 202 L N 2.003 123.249 121.223 0.037 0.000 2.012 202 L HA -0.042 4.299 4.340 0.001 0.000 0.210 202 L C 2.398 179.272 176.870 0.006 0.000 1.073 202 L CA 2.154 56.994 54.840 -0.001 0.000 0.748 202 L CB -1.789 40.275 42.059 0.010 0.000 0.891 202 L HN 0.341 nan 8.230 nan 0.000 0.431 203 G N -0.916 107.889 108.800 0.008 0.000 2.599 203 G HA2 -0.380 3.581 3.960 0.001 0.000 0.219 203 G HA3 -0.380 3.581 3.960 0.001 0.000 0.219 203 G C 1.743 176.653 174.900 0.017 0.000 1.193 203 G CA 1.482 46.581 45.100 -0.002 0.000 0.778 203 G HN 0.550 nan 8.290 nan 0.000 0.589 204 C N -0.030 119.251 119.300 -0.032 0.000 2.363 204 C HA -0.139 4.322 4.460 0.001 0.000 0.274 204 C C 3.138 178.245 174.990 0.195 0.000 1.183 204 C CA 1.194 60.277 59.018 0.109 0.000 1.771 204 C CB -1.312 26.586 27.740 0.264 0.000 2.059 204 C HN 0.348 nan 8.230 nan 0.000 0.455 205 V N 0.734 120.706 119.914 0.096 0.000 2.287 205 V HA -0.212 3.909 4.120 0.001 0.000 0.248 205 V C 2.380 178.504 176.094 0.049 0.000 1.053 205 V CA 1.930 64.234 62.300 0.008 0.000 1.027 205 V CB -1.084 30.670 31.823 -0.115 0.000 0.646 205 V HN 0.467 nan 8.190 nan 0.000 0.447 206 L N -0.250 121.000 121.223 0.046 0.000 2.013 206 L HA -0.239 4.102 4.340 0.001 0.000 0.212 206 L C 2.320 179.236 176.870 0.077 0.000 1.073 206 L CA 2.194 57.061 54.840 0.045 0.000 0.753 206 L CB -1.163 40.916 42.059 0.034 0.000 0.890 206 L HN 0.454 nan 8.230 nan 0.000 0.432 207 Y N 0.189 120.487 120.300 -0.002 0.000 2.097 207 Y HA -0.292 4.258 4.550 0.001 0.000 0.282 207 Y C 2.656 178.560 175.900 0.006 0.000 1.152 207 Y CA 2.154 60.248 58.100 -0.010 0.000 1.136 207 Y CB -0.020 38.414 38.460 -0.042 0.000 0.975 207 Y HN 0.291 nan 8.280 nan 0.000 0.498 208 E N -0.302 120.085 120.200 0.311 0.000 2.070 208 E HA -0.236 4.115 4.350 0.001 0.000 0.197 208 E C 2.255 178.927 176.600 0.119 0.000 1.004 208 E CA 2.208 58.746 56.400 0.230 0.000 0.805 208 E CB -0.424 29.407 29.700 0.218 0.000 0.744 208 E HN 0.551 nan 8.360 nan 0.000 0.451 209 V N -1.518 118.441 119.914 0.074 0.000 2.719 209 V HA -0.105 4.016 4.120 0.001 0.000 0.252 209 V C 2.306 178.413 176.094 0.023 0.000 1.065 209 V CA 1.022 63.343 62.300 0.035 0.000 1.086 209 V CB -0.535 31.300 31.823 0.019 0.000 0.700 209 V HN 0.081 nan 8.190 nan 0.000 0.467 210 L N 1.337 122.563 121.223 0.005 0.000 2.209 210 L HA 0.014 4.355 4.340 0.001 0.000 0.207 210 L C 2.620 179.509 176.870 0.033 0.000 1.094 210 L CA 1.768 56.604 54.840 -0.006 0.000 0.790 210 L CB -0.382 41.633 42.059 -0.073 0.000 0.932 210 L HN 0.617 nan 8.230 nan 0.000 0.447 211 T N -5.282 109.252 114.554 -0.033 0.000 3.023 211 T HA 0.291 4.641 4.350 0.001 0.000 0.253 211 T C 1.442 176.047 174.700 -0.159 0.000 1.038 211 T CA 0.420 62.475 62.100 -0.075 0.000 0.962 211 T CB 0.905 69.712 68.868 -0.101 0.000 1.018 211 T HN 0.348 nan 8.240 nan 0.000 0.521 212 G N 0.895 109.654 108.800 -0.069 0.000 2.179 212 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 212 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 212 G C -0.180 174.717 174.900 -0.005 0.000 0.977 212 G CA 0.237 45.296 45.100 -0.068 0.000 0.641 212 G HN 0.609 nan 8.290 nan 0.000 0.533 213 E N 0.456 120.692 120.200 0.060 0.000 2.293 213 E HA 0.458 4.809 4.350 0.001 0.000 0.270 213 E C -2.697 174.001 176.600 0.164 0.000 0.879 213 E CA -1.660 54.797 56.400 0.095 0.000 0.756 213 E CB 3.240 32.999 29.700 0.098 0.000 1.208 213 E HN 0.151 nan 8.360 nan 0.000 0.428 214 P HA 0.224 nan 4.420 nan 0.000 0.278 214 P C -2.028 175.017 177.300 -0.426 0.000 1.258 214 P CA -1.269 61.792 63.100 -0.066 0.000 0.811 214 P CB 0.704 32.349 31.700 -0.091 0.000 1.063 215 P HA -0.096 nan 4.420 nan 0.000 0.215 215 P C -0.068 176.575 177.300 -1.095 0.000 1.157 215 P CA 1.683 63.923 63.100 -1.432 0.000 0.868 215 P CB 0.039 31.012 31.700 -1.212 0.000 0.788 216 F N -0.681 119.061 119.950 -0.347 0.000 2.563 216 F HA 0.491 5.018 4.527 0.001 0.000 0.316 216 F C 0.264 175.916 175.800 -0.247 0.000 1.076 216 F CA -0.537 57.291 58.000 -0.288 0.000 0.921 216 F CB 2.208 40.975 39.000 -0.387 0.000 1.209 216 F HN -0.250 nan 8.300 nan 0.000 0.462 217 T N -0.814 113.750 114.554 0.018 0.000 2.932 217 T HA 0.844 5.195 4.350 0.001 0.000 0.318 217 T C -0.578 174.109 174.700 -0.022 0.000 1.265 217 T CA -0.968 61.114 62.100 -0.030 0.000 1.036 217 T CB 1.793 70.639 68.868 -0.037 0.000 1.209 217 T HN 0.980 nan 8.240 nan 0.000 0.484 218 G N 0.299 109.079 108.800 -0.033 0.000 2.827 218 G HA2 0.563 4.523 3.960 0.001 0.000 0.296 218 G HA3 0.563 4.523 3.960 0.001 0.000 0.296 218 G C -0.418 174.466 174.900 -0.026 0.000 1.362 218 G CA -0.345 44.736 45.100 -0.031 0.000 0.809 218 G HN 0.749 nan 8.290 nan 0.000 0.522 219 D N -1.725 118.659 120.400 -0.027 0.000 2.348 219 D HA 0.233 4.873 4.640 0.001 0.000 0.211 219 D C 0.922 177.212 176.300 -0.017 0.000 0.998 219 D CA 0.843 54.830 54.000 -0.022 0.000 0.873 219 D CB 0.347 41.132 40.800 -0.025 0.000 0.925 219 D HN 0.655 nan 8.370 nan 0.000 0.524 220 S N -2.767 112.923 115.700 -0.017 0.000 2.597 220 S HA 0.350 4.821 4.470 0.001 0.000 0.274 220 S C -2.493 172.106 174.600 -0.003 0.000 1.132 220 S CA -1.118 57.077 58.200 -0.008 0.000 0.835 220 S CB 1.289 64.485 63.200 -0.006 0.000 1.092 220 S HN -0.285 nan 8.310 nan 0.000 0.457 221 P HA -0.215 nan 4.420 nan 0.000 0.219 221 P C 1.790 179.108 177.300 0.030 0.000 1.158 221 P CA 2.170 65.280 63.100 0.017 0.000 0.895 221 P CB -0.091 31.625 31.700 0.026 0.000 0.792 222 V N -0.593 119.348 119.914 0.045 0.000 2.427 222 V HA -0.199 3.922 4.120 0.001 0.000 0.248 222 V C 2.101 178.283 176.094 0.147 0.000 1.051 222 V CA 2.648 65.012 62.300 0.107 0.000 1.048 222 V CB -1.427 30.467 31.823 0.118 0.000 0.666 222 V HN 0.247 nan 8.190 nan 0.000 0.456 223 S N -0.388 115.332 115.700 0.032 0.000 2.453 223 S HA -0.044 4.427 4.470 0.001 0.000 0.231 223 S C 1.766 176.350 174.600 -0.025 0.000 1.005 223 S CA 1.374 59.563 58.200 -0.018 0.000 0.949 223 S CB -0.118 63.040 63.200 -0.070 0.000 0.774 223 S HN 0.507 nan 8.310 nan 0.000 0.510 224 V N 2.029 121.914 119.914 -0.049 0.000 2.535 224 V HA 0.079 4.200 4.120 0.001 0.000 0.246 224 V C 3.086 179.046 176.094 -0.223 0.000 1.045 224 V CA 1.146 63.348 62.300 -0.164 0.000 1.058 224 V CB -1.404 30.329 31.823 -0.149 0.000 0.689 224 V HN 0.603 nan 8.190 nan 0.000 0.461 225 A N -0.458 122.340 122.820 -0.036 0.000 1.892 225 A HA -0.272 4.048 4.320 0.001 0.000 0.218 225 A C 2.095 179.642 177.584 -0.061 0.000 1.188 225 A CA 2.171 54.212 52.037 0.006 0.000 0.631 225 A CB -0.861 18.152 19.000 0.022 0.000 0.822 225 A HN 0.552 nan 8.150 nan 0.000 0.447 226 Y N -0.002 120.213 120.300 -0.141 0.000 2.181 226 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 226 Y C 2.828 178.581 175.900 -0.244 0.000 1.146 226 Y CA 1.867 59.879 58.100 -0.146 0.000 1.164 226 Y CB -0.363 38.031 38.460 -0.110 0.000 0.982 226 Y HN 0.410 nan 8.280 nan 0.000 0.515 227 Q N -0.898 118.780 119.800 -0.203 0.000 2.061 227 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 227 Q C 2.028 177.417 176.000 -1.018 0.000 0.984 227 Q CA 1.602 57.075 55.803 -0.549 0.000 0.846 227 Q CB -0.351 28.026 28.738 -0.601 0.000 0.902 227 Q HN 0.602 nan 8.270 nan 0.000 0.421 228 H N -0.282 118.244 119.070 -0.905 0.000 2.289 228 H HA -0.126 4.430 4.556 0.001 0.000 0.296 228 H C 2.247 177.388 175.328 -0.312 0.000 1.091 228 H CA 1.538 57.211 56.048 -0.624 0.000 1.274 228 H CB -0.393 29.236 29.762 -0.222 0.000 1.364 228 H HN 0.067 nan 8.280 nan 0.000 0.490 229 V N 1.272 121.109 119.914 -0.129 0.000 2.427 229 V HA -0.191 3.929 4.120 0.001 0.000 0.248 229 V C 2.454 178.503 176.094 -0.074 0.000 1.051 229 V CA 1.725 63.956 62.300 -0.115 0.000 1.048 229 V CB -0.105 31.613 31.823 -0.174 0.000 0.666 229 V HN 0.384 nan 8.190 nan 0.000 0.456 230 R N -0.604 119.850 120.500 -0.077 0.000 2.102 230 R HA 0.183 4.523 4.340 0.001 0.000 0.208 230 R C 0.801 177.115 176.300 0.023 0.000 1.131 230 R CA -0.004 56.088 56.100 -0.012 0.000 1.054 230 R CB -0.237 30.079 30.300 0.028 0.000 0.954 230 R HN 0.347 nan 8.270 nan 0.000 0.465 231 E N 2.134 122.343 120.200 0.015 0.000 2.383 231 E HA 0.073 4.423 4.350 0.001 0.000 0.264 231 E C -0.643 176.115 176.600 0.265 0.000 1.050 231 E CA 0.120 56.611 56.400 0.152 0.000 0.896 231 E CB 0.345 30.200 29.700 0.259 0.000 0.982 231 E HN -0.015 nan 8.360 nan 0.000 0.424 232 D N 2.789 123.316 120.400 0.212 0.000 2.362 232 D HA 0.193 4.834 4.640 0.001 0.000 0.242 232 D C -2.122 174.310 176.300 0.221 0.000 1.132 232 D CA -1.229 52.894 54.000 0.205 0.000 0.907 232 D CB 0.298 41.172 40.800 0.123 0.000 1.195 232 D HN 0.168 nan 8.370 nan 0.000 0.429 233 P HA 0.255 nan 4.420 nan 0.000 0.282 233 P C 0.026 177.334 177.300 0.014 0.000 1.249 233 P CA -0.492 62.559 63.100 -0.081 0.000 0.806 233 P CB 0.691 32.325 31.700 -0.111 0.000 0.984 234 I N 4.292 124.854 120.570 -0.013 0.000 2.742 234 I HA -0.020 4.151 4.170 0.001 0.000 0.287 234 I C -1.790 174.421 176.117 0.155 0.000 1.186 234 I CA -1.331 60.014 61.300 0.075 0.000 1.417 234 I CB -0.011 38.035 38.000 0.077 0.000 1.377 234 I HN 0.174 nan 8.210 nan 0.000 0.556 235 P HA -0.034 nan 4.420 nan 0.000 0.260 235 P C -1.941 175.352 177.300 -0.012 0.000 1.172 235 P CA -0.718 62.409 63.100 0.046 0.000 0.760 235 P CB 0.083 31.797 31.700 0.024 0.000 0.773 236 P HA -0.229 nan 4.420 nan 0.000 0.216 236 P C 1.547 178.762 177.300 -0.141 0.000 1.157 236 P CA 1.763 64.658 63.100 -0.340 0.000 0.880 236 P CB -0.176 31.273 31.700 -0.418 0.000 0.791 237 S N -0.945 114.701 115.700 -0.089 0.000 2.392 237 S HA -0.243 4.227 4.470 0.001 0.000 0.232 237 S C 1.965 176.552 174.600 -0.022 0.000 1.041 237 S CA 1.540 59.708 58.200 -0.052 0.000 1.026 237 S CB -0.999 62.177 63.200 -0.041 0.000 0.845 237 S HN 0.201 nan 8.310 nan 0.000 0.465 238 A N 0.759 123.574 122.820 -0.009 0.000 1.929 238 A HA 0.024 4.345 4.320 0.001 0.000 0.216 238 A C 2.065 179.668 177.584 0.032 0.000 1.176 238 A CA 1.333 53.379 52.037 0.014 0.000 0.628 238 A CB -0.347 18.666 19.000 0.023 0.000 0.816 238 A HN 0.326 nan 8.150 nan 0.000 0.444 239 R N -1.035 119.486 120.500 0.035 0.000 2.276 239 R HA 0.099 4.439 4.340 0.001 0.000 0.203 239 R C -0.099 176.272 176.300 0.119 0.000 1.017 239 R CA 0.777 56.913 56.100 0.060 0.000 1.010 239 R CB -0.242 30.098 30.300 0.068 0.000 0.900 239 R HN 0.705 nan 8.270 nan 0.000 0.469 240 H N 0.193 119.234 119.070 -0.048 0.000 3.218 240 H HA 0.013 4.569 4.556 0.001 0.000 0.300 240 H C -0.702 174.595 175.328 -0.053 0.000 1.304 240 H CA -0.793 55.225 56.048 -0.049 0.000 1.562 240 H CB 0.733 30.458 29.762 -0.062 0.000 2.216 240 H HN 0.124 nan 8.280 nan 0.000 0.371 241 E N 2.653 122.761 120.200 -0.153 0.000 2.494 241 E HA 0.036 4.387 4.350 0.001 0.000 0.262 241 E C 1.154 177.596 176.600 -0.264 0.000 1.294 241 E CA 0.532 56.827 56.400 -0.176 0.000 1.062 241 E CB -0.201 29.423 29.700 -0.127 0.000 0.982 241 E HN 0.831 nan 8.360 nan 0.000 0.495 242 G N -0.273 108.423 108.800 -0.173 0.000 2.341 242 G HA2 -0.241 3.719 3.960 0.001 0.000 0.292 242 G HA3 -0.241 3.719 3.960 0.001 0.000 0.292 242 G C -0.253 174.561 174.900 -0.144 0.000 1.021 242 G CA 0.720 45.726 45.100 -0.156 0.000 0.905 242 G HN 0.345 nan 8.290 nan 0.000 0.508 243 L N 1.150 122.301 121.223 -0.119 0.000 2.343 243 L HA 0.493 4.833 4.340 0.001 0.000 0.278 243 L C 0.987 177.817 176.870 -0.067 0.000 0.996 243 L CA -0.557 54.227 54.840 -0.092 0.000 0.831 243 L CB 1.935 43.936 42.059 -0.096 0.000 1.232 243 L HN 0.366 nan 8.230 nan 0.000 0.413 244 S N 2.036 117.703 115.700 -0.054 0.000 2.549 244 S HA 0.196 4.667 4.470 0.001 0.000 0.286 244 S C 1.308 175.891 174.600 -0.029 0.000 1.314 244 S CA 0.015 58.193 58.200 -0.038 0.000 1.062 244 S CB 1.653 64.835 63.200 -0.030 0.000 0.865 244 S HN 0.726 nan 8.310 nan 0.000 0.498 245 A N 3.118 125.925 122.820 -0.022 0.000 1.948 245 A HA -0.171 4.150 4.320 0.001 0.000 0.220 245 A C 1.841 179.423 177.584 -0.004 0.000 1.177 245 A CA 1.852 53.882 52.037 -0.013 0.000 0.636 245 A CB -0.977 18.017 19.000 -0.009 0.000 0.815 245 A HN 0.960 nan 8.150 nan 0.000 0.449 246 D N 0.050 120.450 120.400 -0.000 0.000 2.117 246 D HA -0.172 4.468 4.640 0.001 0.000 0.197 246 D C 1.923 178.234 176.300 0.018 0.000 0.987 246 D CA 1.277 55.284 54.000 0.012 0.000 0.829 246 D CB -0.644 40.165 40.800 0.013 0.000 0.961 246 D HN 0.504 nan 8.370 nan 0.000 0.460 247 L N 0.576 121.803 121.223 0.006 0.000 2.109 247 L HA -0.139 4.201 4.340 0.001 0.000 0.207 247 L C 1.829 178.699 176.870 0.001 0.000 1.086 247 L CA 1.201 56.045 54.840 0.006 0.000 0.760 247 L CB -0.086 41.965 42.059 -0.013 0.000 0.910 247 L HN -0.228 nan 8.230 nan 0.000 0.437 248 D N 0.470 120.861 120.400 -0.014 0.000 2.205 248 D HA -0.291 4.350 4.640 0.001 0.000 0.190 248 D C 2.126 178.433 176.300 0.012 0.000 1.002 248 D CA 2.022 56.012 54.000 -0.017 0.000 0.848 248 D CB -0.214 40.577 40.800 -0.016 0.000 0.975 248 D HN 0.462 nan 8.370 nan 0.000 0.449 249 A N 0.031 122.863 122.820 0.020 0.000 2.076 249 A HA -0.141 4.180 4.320 0.001 0.000 0.220 249 A C 2.492 180.106 177.584 0.049 0.000 1.160 249 A CA 1.447 53.501 52.037 0.028 0.000 0.653 249 A CB -0.564 18.449 19.000 0.021 0.000 0.801 249 A HN 0.189 nan 8.150 nan 0.000 0.455 250 V N -0.567 119.394 119.914 0.078 0.000 2.223 250 V HA -0.244 3.876 4.120 0.001 0.000 0.244 250 V C 2.524 178.719 176.094 0.170 0.000 1.045 250 V CA 1.988 64.383 62.300 0.157 0.000 1.000 250 V CB -1.146 30.758 31.823 0.135 0.000 0.635 250 V HN 0.356 nan 8.190 nan 0.000 0.445 251 V N -0.131 119.844 119.914 0.102 0.000 2.250 251 V HA -0.326 3.794 4.120 0.001 0.000 0.250 251 V C 2.408 178.561 176.094 0.099 0.000 1.060 251 V CA 2.410 64.766 62.300 0.093 0.000 1.030 251 V CB -0.718 31.126 31.823 0.035 0.000 0.643 251 V HN 0.423 nan 8.190 nan 0.000 0.445 252 L N -0.328 120.940 121.223 0.076 0.000 2.191 252 L HA -0.184 4.156 4.340 0.001 0.000 0.212 252 L C 2.416 179.311 176.870 0.042 0.000 1.103 252 L CA 2.041 56.922 54.840 0.069 0.000 0.769 252 L CB -0.678 41.416 42.059 0.058 0.000 0.908 252 L HN 0.340 nan 8.230 nan 0.000 0.438 253 K N 0.001 120.399 120.400 -0.003 0.000 2.057 253 K HA -0.141 4.180 4.320 0.001 0.000 0.206 253 K C 2.122 178.664 176.600 -0.097 0.000 1.050 253 K CA 1.289 57.491 56.287 -0.141 0.000 0.935 253 K CB -0.187 32.070 32.500 -0.405 0.000 0.715 253 K HN 0.223 nan 8.250 nan 0.000 0.439 254 A N 0.663 123.534 122.820 0.085 0.000 2.019 254 A HA -0.067 4.253 4.320 0.001 0.000 0.219 254 A C 1.798 179.477 177.584 0.159 0.000 1.164 254 A CA 1.199 53.367 52.037 0.219 0.000 0.644 254 A CB -0.393 18.757 19.000 0.250 0.000 0.805 254 A HN 0.366 nan 8.150 nan 0.000 0.449 255 L N -0.471 120.808 121.223 0.094 0.000 2.667 255 L HA 0.255 4.596 4.340 0.001 0.000 0.232 255 L C 1.124 178.190 176.870 0.327 0.000 1.138 255 L CA -0.313 54.580 54.840 0.088 0.000 0.921 255 L CB -0.209 41.843 42.059 -0.011 0.000 1.180 255 L HN 0.354 nan 8.230 nan 0.000 0.487 256 A N 0.430 123.379 122.820 0.213 0.000 2.567 256 A HA 0.001 4.322 4.320 0.001 0.000 0.240 256 A C 1.325 179.024 177.584 0.192 0.000 1.053 256 A CA 0.111 52.238 52.037 0.151 0.000 0.755 256 A CB 0.328 19.360 19.000 0.054 0.000 0.978 256 A HN 0.144 nan 8.150 nan 0.000 0.507 257 K N 1.447 121.929 120.400 0.137 0.000 2.057 257 K HA -0.109 4.211 4.320 0.001 0.000 0.207 257 K C 0.729 177.320 176.600 -0.016 0.000 1.049 257 K CA 0.929 57.257 56.287 0.070 0.000 0.931 257 K CB -0.298 32.235 32.500 0.056 0.000 0.714 257 K HN 0.781 nan 8.250 nan 0.000 0.440 258 N N 1.022 119.721 118.700 -0.001 0.000 2.472 258 N HA 0.045 4.786 4.740 0.001 0.000 0.277 258 N C -2.118 173.381 175.510 -0.018 0.000 1.081 258 N CA -1.784 51.252 53.050 -0.025 0.000 0.973 258 N CB 1.638 40.115 38.487 -0.018 0.000 1.105 258 N HN -0.231 nan 8.380 nan 0.000 0.470 259 P HA -0.154 nan 4.420 nan 0.000 0.216 259 P C 0.811 178.108 177.300 -0.006 0.000 1.157 259 P CA 1.319 64.408 63.100 -0.019 0.000 0.880 259 P CB 0.413 32.092 31.700 -0.036 0.000 0.791 260 E N -0.484 119.708 120.200 -0.013 0.000 2.114 260 E HA -0.193 4.158 4.350 0.001 0.000 0.199 260 E C 1.496 178.087 176.600 -0.014 0.000 1.008 260 E CA 1.347 57.741 56.400 -0.011 0.000 0.810 260 E CB -1.015 28.677 29.700 -0.012 0.000 0.739 260 E HN 0.367 nan 8.360 nan 0.000 0.456 261 N N 0.326 119.016 118.700 -0.016 0.000 2.467 261 N HA -0.019 4.721 4.740 0.001 0.000 0.184 261 N C 0.487 175.958 175.510 -0.064 0.000 1.106 261 N CA 0.216 53.247 53.050 -0.033 0.000 0.892 261 N CB 0.191 38.667 38.487 -0.019 0.000 0.969 261 N HN 0.078 nan 8.380 nan 0.000 0.454 262 R N 0.111 120.592 120.500 -0.032 0.000 2.652 262 R HA 0.169 4.510 4.340 0.001 0.000 0.271 262 R C -0.237 176.018 176.300 -0.076 0.000 1.129 262 R CA -0.563 55.509 56.100 -0.046 0.000 1.200 262 R CB 0.299 30.648 30.300 0.080 0.000 1.146 262 R HN 0.036 nan 8.270 nan 0.000 0.581 263 Y N 1.320 121.654 120.300 0.057 0.000 2.702 263 Y HA -0.135 4.416 4.550 0.002 0.000 0.336 263 Y C 1.573 177.496 175.900 0.038 0.000 1.235 263 Y CA 0.385 58.513 58.100 0.046 0.000 1.492 263 Y CB 0.366 38.857 38.460 0.051 0.000 1.308 263 Y HN 0.409 nan 8.280 nan 0.000 0.589 264 Q N 1.060 120.973 119.800 0.189 0.000 2.331 264 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 264 Q C 0.331 176.385 176.000 0.091 0.000 0.944 264 Q CA 0.906 56.772 55.803 0.105 0.000 0.892 264 Q CB 0.111 28.891 28.738 0.069 0.000 0.983 264 Q HN 0.849 nan 8.270 nan 0.000 0.482 265 T N -4.922 109.706 114.554 0.125 0.000 2.843 265 T HA 0.654 5.005 4.350 0.001 0.000 0.302 265 T C 0.825 175.587 174.700 0.104 0.000 1.232 265 T CA -0.267 61.899 62.100 0.110 0.000 1.009 265 T CB 1.391 70.324 68.868 0.109 0.000 1.254 265 T HN -0.084 nan 8.240 nan 0.000 0.504 266 A N 0.828 123.732 122.820 0.140 0.000 1.958 266 A HA 0.069 4.390 4.320 0.001 0.000 0.221 266 A C 2.496 180.074 177.584 -0.010 0.000 1.178 266 A CA 2.488 54.569 52.037 0.074 0.000 0.642 266 A CB -1.497 17.578 19.000 0.126 0.000 0.816 266 A HN 1.377 nan 8.150 nan 0.000 0.453 267 A N -0.522 122.316 122.820 0.030 0.000 1.902 267 A HA -0.176 4.144 4.320 0.001 0.000 0.217 267 A C 1.951 179.513 177.584 -0.037 0.000 1.181 267 A CA 1.626 53.667 52.037 0.006 0.000 0.623 267 A CB -0.510 18.515 19.000 0.042 0.000 0.818 267 A HN 0.653 nan 8.150 nan 0.000 0.443 268 E N -1.008 119.179 120.200 -0.021 0.000 2.051 268 E HA -0.231 4.119 4.350 0.001 0.000 0.192 268 E C 2.072 178.521 176.600 -0.253 0.000 0.991 268 E CA 1.456 57.848 56.400 -0.014 0.000 0.799 268 E CB -0.278 29.510 29.700 0.147 0.000 0.748 268 E HN 0.738 nan 8.360 nan 0.000 0.449 269 M N 0.887 120.126 119.600 -0.603 0.000 2.065 269 M HA -0.260 4.220 4.480 0.001 0.000 0.259 269 M C 2.451 178.445 176.300 -0.511 0.000 1.071 269 M CA 1.689 56.281 55.300 -1.180 0.000 1.109 269 M CB -0.055 32.036 32.600 -0.848 0.000 1.313 269 M HN -0.105 nan 8.290 nan 0.000 0.408 270 R N 0.046 120.383 120.500 -0.273 0.000 2.115 270 R HA -0.226 4.115 4.340 0.001 0.000 0.239 270 R C 2.158 178.387 176.300 -0.119 0.000 1.133 270 R CA 2.185 58.194 56.100 -0.151 0.000 0.935 270 R CB -0.756 29.489 30.300 -0.092 0.000 0.853 270 R HN 0.606 nan 8.270 nan 0.000 0.433 271 A N 1.227 123.988 122.820 -0.098 0.000 1.894 271 A HA -0.326 3.995 4.320 0.001 0.000 0.220 271 A C 1.807 179.368 177.584 -0.038 0.000 1.237 271 A CA 2.486 54.492 52.037 -0.052 0.000 0.660 271 A CB -1.121 17.866 19.000 -0.022 0.000 0.835 271 A HN 0.507 nan 8.150 nan 0.000 0.461 272 D N -0.605 119.768 120.400 -0.046 0.000 2.123 272 D HA -0.103 4.538 4.640 0.001 0.000 0.196 272 D C 1.902 178.208 176.300 0.010 0.000 0.992 272 D CA 1.124 55.135 54.000 0.019 0.000 0.833 272 D CB -0.320 40.546 40.800 0.110 0.000 0.954 272 D HN 0.443 nan 8.370 nan 0.000 0.455 273 L N -0.011 121.191 121.223 -0.034 0.000 2.013 273 L HA -0.205 4.136 4.340 0.001 0.000 0.212 273 L C 2.384 179.260 176.870 0.009 0.000 1.073 273 L CA 0.864 55.697 54.840 -0.011 0.000 0.753 273 L CB -0.312 41.722 42.059 -0.042 0.000 0.890 273 L HN 0.011 nan 8.230 nan 0.000 0.432 274 V N -0.816 119.082 119.914 -0.026 0.000 2.626 274 V HA -0.244 3.877 4.120 0.001 0.000 0.252 274 V C 2.459 178.551 176.094 -0.004 0.000 1.067 274 V CA 1.471 63.744 62.300 -0.046 0.000 1.081 274 V CB -0.694 31.085 31.823 -0.073 0.000 0.686 274 V HN 0.382 nan 8.190 nan 0.000 0.468 275 R N -0.260 120.246 120.500 0.011 0.000 2.189 275 R HA -0.066 4.275 4.340 0.001 0.000 0.223 275 R C 1.969 178.295 176.300 0.045 0.000 1.092 275 R CA 1.253 57.369 56.100 0.026 0.000 0.989 275 R CB -0.033 30.284 30.300 0.029 0.000 0.876 275 R HN 0.549 nan 8.270 nan 0.000 0.457 276 V N -1.459 118.490 119.914 0.057 0.000 2.949 276 V HA -0.009 4.112 4.120 0.001 0.000 0.245 276 V C 1.327 177.476 176.094 0.092 0.000 1.086 276 V CA 0.512 62.848 62.300 0.060 0.000 1.097 276 V CB -0.669 31.181 31.823 0.044 0.000 0.762 276 V HN 0.304 nan 8.190 nan 0.000 0.470 277 H N 0.000 119.065 119.070 -0.008 0.000 2.539 277 H HA 0.000 4.556 4.556 0.001 0.000 0.296 277 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 277 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496