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 1yjx_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAYKLVLIRH GESAWNLENR FSGWYDADLS PAGHEEAKRG GQALRDAGYE DATA SEQUENCE FDICFTSVQK RAIRTLWTVL DAIDQMWLPV VRTWRLNERH YGGLTGLNKA DATA SEQUENCE ETAAKHGEAQ VKIWRRSYDV PPPPMEPDHP FYSNISKDRR YADLTEDQLP DATA SEQUENCE SCESLKDTIA RALPFWNEEI VPQIKEGKRV LIAAHGNSLR GIVKHLEGLS DATA SEQUENCE EEAIMELNLP TGIPIVYELD KNLKPIKPMQ FLGDEETVRK AMEAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.531 177.584 -0.088 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 A N 1.135 123.851 122.820 -0.173 0.000 2.013 3 A HA 0.667 4.987 4.320 0.001 0.000 0.204 3 A C 0.311 177.627 177.584 -0.448 0.000 1.262 3 A CA 0.790 52.584 52.037 -0.405 0.000 0.800 3 A CB 0.270 18.875 19.000 -0.659 0.000 0.909 3 A HN 0.885 nan 8.150 nan 0.000 0.472 4 Y N -0.836 119.497 120.300 0.054 0.000 2.545 4 Y HA 0.604 5.154 4.550 0.000 0.000 0.348 4 Y C -0.174 175.788 175.900 0.103 0.000 1.002 4 Y CA -1.020 57.124 58.100 0.072 0.000 1.039 4 Y CB 1.810 40.317 38.460 0.079 0.000 1.271 4 Y HN -0.112 nan 8.280 nan 0.000 0.467 5 K N 2.735 123.317 120.400 0.304 0.000 2.345 5 K HA 0.557 4.878 4.320 0.001 0.000 0.255 5 K C -1.704 175.090 176.600 0.324 0.000 0.934 5 K CA -0.650 55.801 56.287 0.274 0.000 0.801 5 K CB 2.014 34.642 32.500 0.212 0.000 1.137 5 K HN 0.546 nan 8.250 nan 0.000 0.424 6 L N 4.143 125.576 121.223 0.350 0.000 2.362 6 L HA 0.565 4.905 4.340 0.001 0.000 0.275 6 L C -1.348 175.746 176.870 0.373 0.000 0.998 6 L CA -0.999 54.057 54.840 0.359 0.000 0.820 6 L CB 1.884 44.139 42.059 0.327 0.000 1.270 6 L HN 0.350 nan 8.230 nan 0.000 0.415 7 V N 5.705 125.834 119.914 0.359 0.000 2.487 7 V HA 0.491 4.611 4.120 0.001 0.000 0.298 7 V C -0.138 176.041 176.094 0.141 0.000 1.028 7 V CA -0.482 61.973 62.300 0.257 0.000 0.860 7 V CB 1.896 33.921 31.823 0.336 0.000 0.991 7 V HN 0.593 nan 8.190 nan 0.000 0.427 8 L N 5.358 126.655 121.223 0.123 0.000 2.330 8 L HA 0.728 5.069 4.340 0.001 0.000 0.271 8 L C -0.657 176.230 176.870 0.028 0.000 1.013 8 L CA -0.700 54.186 54.840 0.076 0.000 0.816 8 L CB 2.314 44.444 42.059 0.117 0.000 1.287 8 L HN 0.554 nan 8.230 nan 0.000 0.435 9 I N 1.941 122.504 120.570 -0.012 0.000 2.627 9 I HA 0.319 4.489 4.170 0.001 0.000 0.288 9 I C -0.859 175.218 176.117 -0.067 0.000 1.202 9 I CA -0.458 60.825 61.300 -0.030 0.000 1.050 9 I CB 1.857 39.827 38.000 -0.051 0.000 1.264 9 I HN 0.670 nan 8.210 nan 0.000 0.429 10 R N 6.058 126.512 120.500 -0.075 0.000 2.254 10 R HA 0.344 4.684 4.340 0.001 0.000 0.318 10 R C -0.571 175.610 176.300 -0.199 0.000 1.031 10 R CA -0.433 55.565 56.100 -0.170 0.000 0.905 10 R CB 0.587 30.795 30.300 -0.154 0.000 1.050 10 R HN 0.746 nan 8.270 nan 0.000 0.456 11 H N 1.742 120.737 119.070 -0.124 0.000 2.929 11 H HA 0.239 4.796 4.556 0.000 0.000 0.358 11 H C 0.495 175.794 175.328 -0.049 0.000 1.111 11 H CA 0.099 56.080 56.048 -0.112 0.000 1.409 11 H CB 0.433 30.098 29.762 -0.161 0.000 1.373 11 H HN 0.726 nan 8.280 nan 0.000 0.610 12 G N 0.602 109.491 108.800 0.148 0.000 2.509 12 G HA2 0.122 4.082 3.960 0.001 0.000 0.269 12 G HA3 0.122 4.082 3.960 0.001 0.000 0.269 12 G C -0.576 174.454 174.900 0.216 0.000 1.416 12 G CA -0.615 44.554 45.100 0.115 0.000 1.052 12 G HN 0.962 nan 8.290 nan 0.000 0.542 13 E N -0.512 119.764 120.200 0.127 0.000 2.608 13 E HA 0.164 4.514 4.350 0.001 0.000 0.259 13 E C 0.527 177.197 176.600 0.117 0.000 0.951 13 E CA 0.168 56.641 56.400 0.122 0.000 0.945 13 E CB 0.235 29.983 29.700 0.080 0.000 0.916 13 E HN 0.458 nan 8.360 nan 0.000 0.477 14 S N 3.075 118.848 115.700 0.121 0.000 2.718 14 S HA 0.581 5.051 4.470 0.001 0.000 0.300 14 S C 0.983 175.654 174.600 0.118 0.000 1.117 14 S CA -0.287 57.958 58.200 0.074 0.000 1.002 14 S CB 1.666 64.889 63.200 0.037 0.000 1.092 14 S HN 0.639 nan 8.310 nan 0.000 0.542 15 A N 0.324 123.215 122.820 0.119 0.000 1.908 15 A HA -0.039 4.281 4.320 0.001 0.000 0.218 15 A C 1.658 179.438 177.584 0.327 0.000 1.181 15 A CA 1.369 53.520 52.037 0.189 0.000 0.627 15 A CB -1.197 17.916 19.000 0.189 0.000 0.818 15 A HN 0.909 nan 8.150 nan 0.000 0.445 16 W N 0.569 121.893 121.300 0.039 0.000 2.584 16 W HA 0.029 4.690 4.660 0.000 0.000 0.264 16 W C 2.030 178.537 176.519 -0.021 0.000 1.264 16 W CA 0.301 57.650 57.345 0.007 0.000 1.306 16 W CB -0.653 28.820 29.460 0.020 0.000 1.110 16 W HN 0.372 nan 8.180 nan 0.000 0.606 17 N N 0.669 119.499 118.700 0.217 0.000 2.084 17 N HA -0.122 4.619 4.740 0.001 0.000 0.190 17 N C 1.829 177.368 175.510 0.049 0.000 1.030 17 N CA 1.899 55.016 53.050 0.111 0.000 0.849 17 N CB -0.840 37.717 38.487 0.116 0.000 1.012 17 N HN 0.259 nan 8.380 nan 0.000 0.423 18 L N -1.089 120.171 121.223 0.061 0.000 2.610 18 L HA 0.234 4.574 4.340 0.001 0.000 0.232 18 L C 1.059 177.926 176.870 -0.004 0.000 1.149 18 L CA 0.884 55.739 54.840 0.025 0.000 0.872 18 L CB -0.146 41.934 42.059 0.036 0.000 0.992 18 L HN -0.054 nan 8.230 nan 0.000 0.447 19 E N 1.008 121.198 120.200 -0.016 0.000 2.474 19 E HA -0.018 4.332 4.350 0.001 0.000 0.195 19 E C -0.101 176.401 176.600 -0.162 0.000 1.039 19 E CA -0.148 56.196 56.400 -0.093 0.000 0.881 19 E CB 0.115 29.724 29.700 -0.151 0.000 0.970 19 E HN 0.591 nan 8.360 nan 0.000 0.486 20 N N 1.603 120.222 118.700 -0.134 0.000 2.738 20 N HA -0.197 4.544 4.740 0.001 0.000 0.249 20 N C -1.030 174.285 175.510 -0.325 0.000 1.047 20 N CA 0.084 53.018 53.050 -0.193 0.000 0.707 20 N CB -0.267 38.120 38.487 -0.167 0.000 0.937 20 N HN 0.102 nan 8.380 nan 0.000 0.545 21 R N 0.235 120.532 120.500 -0.338 0.000 2.854 21 R HA 0.370 4.710 4.340 0.001 0.000 0.271 21 R C -0.577 175.526 176.300 -0.330 0.000 0.996 21 R CA -0.637 55.182 56.100 -0.468 0.000 0.961 21 R CB 0.708 30.542 30.300 -0.777 0.000 1.182 21 R HN -0.002 nan 8.270 nan 0.000 0.479 22 F N 0.547 120.380 119.950 -0.195 0.000 2.467 22 F HA 0.091 4.619 4.527 0.001 0.000 0.362 22 F C 1.393 177.253 175.800 0.101 0.000 1.090 22 F CA 0.375 58.239 58.000 -0.225 0.000 1.202 22 F CB 1.190 39.929 39.000 -0.435 0.000 1.113 22 F HN 0.486 nan 8.300 nan 0.000 0.541 23 S N 1.576 117.495 115.700 0.366 0.000 2.438 23 S HA 0.295 4.765 4.470 0.001 0.000 0.220 23 S C 1.718 176.472 174.600 0.258 0.000 1.045 23 S CA 0.361 58.816 58.200 0.424 0.000 0.940 23 S CB -0.579 62.789 63.200 0.281 0.000 0.863 23 S HN 1.072 nan 8.310 nan 0.000 0.539 24 G N 1.419 110.391 108.800 0.287 0.000 2.629 24 G HA2 -0.317 3.643 3.960 0.001 0.000 0.313 24 G HA3 -0.317 3.643 3.960 0.001 0.000 0.313 24 G C 0.334 175.360 174.900 0.210 0.000 1.217 24 G CA 0.682 45.957 45.100 0.292 0.000 0.994 24 G HN 0.460 nan 8.290 nan 0.000 0.549 25 W N 0.948 122.086 121.300 -0.271 0.000 3.180 25 W HA 0.452 5.112 4.660 0.000 0.000 0.254 25 W C 1.023 177.407 176.519 -0.225 0.000 1.318 25 W CA -0.263 56.915 57.345 -0.278 0.000 1.608 25 W CB -0.870 28.343 29.460 -0.411 0.000 1.124 25 W HN 0.435 nan 8.180 nan 0.000 0.694 26 Y N 2.003 122.207 120.300 -0.160 0.000 2.620 26 Y HA -0.043 4.507 4.550 0.000 0.000 0.330 26 Y C 0.901 176.560 175.900 -0.402 0.000 1.186 26 Y CA 0.078 57.954 58.100 -0.373 0.000 1.467 26 Y CB 0.407 38.375 38.460 -0.820 0.000 1.262 26 Y HN -0.206 nan 8.280 nan 0.000 0.550 27 D N 5.350 125.033 120.400 -1.195 0.000 2.934 27 D HA 0.203 4.844 4.640 0.001 0.000 0.237 27 D C -0.301 175.392 176.300 -1.012 0.000 1.158 27 D CA 0.171 53.638 54.000 -0.888 0.000 0.971 27 D CB -0.904 39.536 40.800 -0.600 0.000 1.123 27 D HN 0.682 nan 8.370 nan 0.000 0.467 28 A N 1.234 123.474 122.820 -0.966 0.000 2.498 28 A HA 0.184 4.505 4.320 0.001 0.000 0.239 28 A C 0.617 177.982 177.584 -0.365 0.000 1.068 28 A CA -0.261 51.415 52.037 -0.602 0.000 0.766 28 A CB 0.423 19.167 19.000 -0.426 0.000 1.003 28 A HN 0.356 nan 8.150 nan 0.000 0.497 29 D N 0.769 121.029 120.400 -0.233 0.000 2.388 29 D HA 0.416 5.057 4.640 0.001 0.000 0.254 29 D C 0.140 176.378 176.300 -0.104 0.000 1.111 29 D CA -0.282 53.617 54.000 -0.168 0.000 0.993 29 D CB 0.707 41.446 40.800 -0.102 0.000 1.118 29 D HN 0.439 nan 8.370 nan 0.000 0.502 30 L N 1.028 122.200 121.223 -0.085 0.000 2.467 30 L HA 0.088 4.428 4.340 0.001 0.000 0.270 30 L C 1.080 177.973 176.870 0.038 0.000 1.205 30 L CA -0.202 54.623 54.840 -0.024 0.000 0.828 30 L CB 0.795 42.845 42.059 -0.014 0.000 1.101 30 L HN 0.406 nan 8.230 nan 0.000 0.479 31 S N 1.517 117.255 115.700 0.063 0.000 2.652 31 S HA 0.339 4.809 4.470 0.001 0.000 0.270 31 S C -1.942 172.709 174.600 0.086 0.000 1.243 31 S CA -1.257 56.986 58.200 0.072 0.000 0.999 31 S CB 1.373 64.616 63.200 0.072 0.000 0.973 31 S HN 0.380 nan 8.310 nan 0.000 0.544 32 P HA -0.114 nan 4.420 nan 0.000 0.216 32 P C 1.612 178.961 177.300 0.080 0.000 1.153 32 P CA 2.152 65.285 63.100 0.055 0.000 0.858 32 P CB -0.260 31.453 31.700 0.021 0.000 0.789 33 A N -0.296 122.564 122.820 0.066 0.000 1.877 33 A HA -0.114 4.206 4.320 0.001 0.000 0.216 33 A C 2.519 180.152 177.584 0.082 0.000 1.186 33 A CA 2.165 54.240 52.037 0.064 0.000 0.620 33 A CB -1.916 17.113 19.000 0.048 0.000 0.822 33 A HN 0.284 nan 8.150 nan 0.000 0.443 34 G N -1.590 107.262 108.800 0.088 0.000 2.442 34 G HA2 -0.320 3.640 3.960 0.001 0.000 0.219 34 G HA3 -0.320 3.640 3.960 0.001 0.000 0.219 34 G C 1.630 176.585 174.900 0.092 0.000 1.141 34 G CA 1.276 46.427 45.100 0.085 0.000 0.763 34 G HN 0.681 nan 8.290 nan 0.000 0.554 35 H N 0.771 119.854 119.070 0.022 0.000 2.326 35 H HA -0.044 4.513 4.556 0.000 0.000 0.301 35 H C 2.483 177.825 175.328 0.024 0.000 1.081 35 H CA 1.851 57.911 56.048 0.019 0.000 1.334 35 H CB -0.069 29.704 29.762 0.019 0.000 1.385 35 H HN 0.345 nan 8.280 nan 0.000 0.504 36 E N 0.935 121.282 120.200 0.245 0.000 2.118 36 E HA -0.137 4.214 4.350 0.001 0.000 0.195 36 E C 2.316 178.976 176.600 0.101 0.000 0.992 36 E CA 1.306 57.802 56.400 0.161 0.000 0.804 36 E CB -0.103 29.651 29.700 0.091 0.000 0.741 36 E HN 0.578 nan 8.360 nan 0.000 0.458 37 E N -0.566 119.677 120.200 0.073 0.000 2.058 37 E HA -0.229 4.122 4.350 0.001 0.000 0.194 37 E C 1.991 178.606 176.600 0.025 0.000 0.997 37 E CA 1.046 57.470 56.400 0.040 0.000 0.801 37 E CB -0.222 29.496 29.700 0.031 0.000 0.746 37 E HN 0.353 nan 8.360 nan 0.000 0.450 38 A N 1.451 124.274 122.820 0.004 0.000 1.883 38 A HA -0.272 4.048 4.320 0.001 0.000 0.217 38 A C 2.033 179.615 177.584 -0.003 0.000 1.186 38 A CA 1.855 53.873 52.037 -0.032 0.000 0.624 38 A CB -0.449 18.479 19.000 -0.119 0.000 0.822 38 A HN 0.088 nan 8.150 nan 0.000 0.444 39 K N -0.747 119.675 120.400 0.036 0.000 2.032 39 K HA -0.239 4.081 4.320 0.001 0.000 0.209 39 K C 2.568 179.201 176.600 0.056 0.000 1.048 39 K CA 2.035 58.366 56.287 0.073 0.000 0.927 39 K CB -0.301 32.283 32.500 0.141 0.000 0.712 39 K HN 0.424 nan 8.250 nan 0.000 0.441 40 R N 0.419 120.950 120.500 0.050 0.000 2.096 40 R HA -0.043 4.297 4.340 0.001 0.000 0.235 40 R C 2.382 178.702 176.300 0.033 0.000 1.127 40 R CA 1.860 57.984 56.100 0.040 0.000 0.968 40 R CB -1.856 28.465 30.300 0.034 0.000 0.861 40 R HN 0.558 nan 8.270 nan 0.000 0.440 41 G N 0.148 108.963 108.800 0.025 0.000 2.402 41 G HA2 -0.010 3.951 3.960 0.001 0.000 0.216 41 G HA3 -0.010 3.951 3.960 0.001 0.000 0.216 41 G C 1.962 176.876 174.900 0.023 0.000 1.162 41 G CA 1.007 46.117 45.100 0.017 0.000 0.777 41 G HN 0.720 nan 8.290 nan 0.000 0.539 42 G N 0.085 108.902 108.800 0.029 0.000 2.418 42 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 42 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 42 G C 1.754 176.689 174.900 0.060 0.000 1.158 42 G CA 1.240 46.367 45.100 0.046 0.000 0.771 42 G HN 0.473 nan 8.290 nan 0.000 0.545 43 Q N 0.235 120.067 119.800 0.053 0.000 2.061 43 Q HA -0.020 4.320 4.340 0.001 0.000 0.204 43 Q C 2.865 178.899 176.000 0.057 0.000 0.984 43 Q CA 1.955 57.791 55.803 0.056 0.000 0.846 43 Q CB -0.418 28.350 28.738 0.050 0.000 0.902 43 Q HN 0.437 nan 8.270 nan 0.000 0.421 44 A N 0.066 122.914 122.820 0.048 0.000 1.883 44 A HA -0.213 4.108 4.320 0.001 0.000 0.217 44 A C 2.044 179.662 177.584 0.056 0.000 1.186 44 A CA 1.554 53.618 52.037 0.045 0.000 0.624 44 A CB -0.894 18.123 19.000 0.029 0.000 0.822 44 A HN 0.434 nan 8.150 nan 0.000 0.444 45 L N -1.139 120.112 121.223 0.046 0.000 2.083 45 L HA -0.185 4.155 4.340 0.001 0.000 0.209 45 L C 2.874 179.836 176.870 0.154 0.000 1.083 45 L CA 1.434 56.318 54.840 0.073 0.000 0.752 45 L CB -0.467 41.658 42.059 0.110 0.000 0.899 45 L HN 0.399 nan 8.230 nan 0.000 0.433 46 R N 0.438 121.008 120.500 0.117 0.000 2.073 46 R HA -0.172 4.168 4.340 0.001 0.000 0.234 46 R C 1.717 178.075 176.300 0.097 0.000 1.134 46 R CA 1.954 58.117 56.100 0.106 0.000 0.952 46 R CB -0.442 29.909 30.300 0.084 0.000 0.850 46 R HN 0.363 nan 8.270 nan 0.000 0.433 47 D N 0.250 120.703 120.400 0.089 0.000 2.144 47 D HA -0.104 4.537 4.640 0.001 0.000 0.199 47 D C 1.501 177.859 176.300 0.096 0.000 0.984 47 D CA 1.467 55.514 54.000 0.078 0.000 0.834 47 D CB -0.206 40.634 40.800 0.066 0.000 0.955 47 D HN 0.317 nan 8.370 nan 0.000 0.465 48 A N 0.084 122.992 122.820 0.148 0.000 2.235 48 A HA 0.321 4.642 4.320 0.001 0.000 0.208 48 A C 1.705 179.386 177.584 0.163 0.000 1.172 48 A CA 1.027 53.188 52.037 0.205 0.000 0.786 48 A CB -0.515 18.717 19.000 0.386 0.000 0.804 48 A HN 0.248 nan 8.150 nan 0.000 0.479 49 G N -1.627 107.251 108.800 0.130 0.000 2.273 49 G HA2 -0.304 3.657 3.960 0.001 0.000 0.280 49 G HA3 -0.304 3.657 3.960 0.001 0.000 0.280 49 G C -0.103 174.791 174.900 -0.011 0.000 1.047 49 G CA 0.343 45.474 45.100 0.052 0.000 0.869 49 G HN 0.423 nan 8.290 nan 0.000 0.502 50 Y N 0.484 120.725 120.300 -0.097 0.000 2.397 50 Y HA 0.440 4.990 4.550 0.001 0.000 0.335 50 Y C 1.158 176.843 175.900 -0.358 0.000 1.213 50 Y CA 0.095 58.038 58.100 -0.262 0.000 1.391 50 Y CB 0.738 39.008 38.460 -0.317 0.000 1.293 50 Y HN 0.360 nan 8.280 nan 0.000 0.557 51 E N 3.144 123.095 120.200 -0.415 0.000 2.248 51 E HA 0.436 4.786 4.350 0.001 0.000 0.267 51 E C -1.522 174.779 176.600 -0.499 0.000 0.877 51 E CA -0.631 55.586 56.400 -0.305 0.000 0.759 51 E CB 1.890 31.522 29.700 -0.112 0.000 1.182 51 E HN 0.377 nan 8.360 nan 0.000 0.418 52 F N 0.483 120.448 119.950 0.026 0.000 2.618 52 F HA 0.342 4.869 4.527 0.000 0.000 0.332 52 F C 1.035 176.800 175.800 -0.058 0.000 1.061 52 F CA -0.604 57.398 58.000 0.002 0.000 0.974 52 F CB 1.566 40.553 39.000 -0.022 0.000 1.310 52 F HN 0.370 nan 8.300 nan 0.000 0.491 53 D N 0.311 120.817 120.400 0.177 0.000 2.473 53 D HA 0.262 4.903 4.640 0.001 0.000 0.242 53 D C -0.346 175.950 176.300 -0.006 0.000 1.106 53 D CA 0.739 54.783 54.000 0.074 0.000 0.854 53 D CB 2.010 42.873 40.800 0.104 0.000 1.192 53 D HN 0.288 nan 8.370 nan 0.000 0.503 54 I N 0.473 121.031 120.570 -0.020 0.000 2.842 54 I HA 0.290 4.460 4.170 0.001 0.000 0.297 54 I C -1.766 174.200 176.117 -0.251 0.000 1.380 54 I CA -0.501 60.696 61.300 -0.171 0.000 1.018 54 I CB 2.176 40.059 38.000 -0.194 0.000 1.311 54 I HN -0.144 nan 8.210 nan 0.000 0.439 55 C N 5.366 124.421 119.300 -0.409 0.000 2.561 55 C HA 0.700 5.160 4.460 0.001 0.000 0.319 55 C C -0.912 173.762 174.990 -0.526 0.000 1.198 55 C CA -0.597 58.210 59.018 -0.353 0.000 1.665 55 C CB 1.239 28.831 27.740 -0.245 0.000 2.258 55 C HN 0.524 nan 8.230 nan 0.000 0.493 56 F N 0.841 120.777 119.950 -0.024 0.000 2.529 56 F HA 0.696 5.223 4.527 0.000 0.000 0.320 56 F C 0.468 176.228 175.800 -0.067 0.000 1.118 56 F CA -0.224 57.783 58.000 0.012 0.000 0.915 56 F CB 2.203 41.284 39.000 0.136 0.000 1.161 56 F HN 0.584 nan 8.300 nan 0.000 0.445 57 T N 0.402 114.987 114.554 0.052 0.000 2.754 57 T HA 0.539 4.889 4.350 0.001 0.000 0.296 57 T C -0.344 174.286 174.700 -0.117 0.000 1.205 57 T CA -0.430 61.633 62.100 -0.061 0.000 1.009 57 T CB 1.268 70.067 68.868 -0.115 0.000 1.368 57 T HN 0.720 nan 8.240 nan 0.000 0.509 58 S N 0.066 115.697 115.700 -0.115 0.000 2.598 58 S HA 0.385 4.856 4.470 0.001 0.000 0.267 58 S C 1.064 175.585 174.600 -0.132 0.000 1.189 58 S CA 0.250 58.389 58.200 -0.102 0.000 1.010 58 S CB 0.192 63.441 63.200 0.082 0.000 1.084 58 S HN 1.196 nan 8.310 nan 0.000 0.541 59 V N -2.041 117.785 119.914 -0.146 0.000 3.043 59 V HA 0.422 4.542 4.120 0.001 0.000 0.357 59 V C -0.211 175.745 176.094 -0.231 0.000 1.372 59 V CA -0.467 61.720 62.300 -0.188 0.000 1.214 59 V CB -1.412 30.290 31.823 -0.202 0.000 1.224 59 V HN 0.668 nan 8.190 nan 0.000 0.507 60 Q N 0.584 120.271 119.800 -0.188 0.000 2.322 60 Q HA 0.459 4.799 4.340 0.001 0.000 0.265 60 Q C 0.375 176.226 176.000 -0.248 0.000 0.985 60 Q CA -0.601 55.073 55.803 -0.214 0.000 0.849 60 Q CB 2.690 31.332 28.738 -0.161 0.000 1.274 60 Q HN 0.288 nan 8.270 nan 0.000 0.449 61 K N 1.987 122.201 120.400 -0.310 0.000 2.013 61 K HA -0.337 3.983 4.320 0.001 0.000 0.225 61 K C 1.867 178.258 176.600 -0.349 0.000 1.056 61 K CA 2.493 58.572 56.287 -0.347 0.000 0.971 61 K CB -0.219 32.091 32.500 -0.316 0.000 0.731 61 K HN 0.633 nan 8.250 nan 0.000 0.450 62 R N 0.536 120.835 120.500 -0.335 0.000 2.153 62 R HA -0.198 4.142 4.340 0.001 0.000 0.252 62 R C 2.168 178.250 176.300 -0.363 0.000 1.158 62 R CA 1.768 57.636 56.100 -0.386 0.000 0.975 62 R CB -0.562 29.375 30.300 -0.605 0.000 0.871 62 R HN 0.237 nan 8.270 nan 0.000 0.450 63 A N 1.641 124.258 122.820 -0.337 0.000 1.861 63 A HA 0.086 4.407 4.320 0.001 0.000 0.212 63 A C 2.311 179.708 177.584 -0.313 0.000 1.199 63 A CA 0.858 52.704 52.037 -0.319 0.000 0.613 63 A CB -0.300 18.437 19.000 -0.438 0.000 0.846 63 A HN 0.252 nan 8.150 nan 0.000 0.446 64 I N -0.468 119.875 120.570 -0.379 0.000 2.151 64 I HA -0.314 3.856 4.170 0.001 0.000 0.243 64 I C 2.727 178.420 176.117 -0.707 0.000 1.080 64 I CA 2.040 63.010 61.300 -0.550 0.000 1.339 64 I CB -0.361 37.235 38.000 -0.673 0.000 1.039 64 I HN 0.395 nan 8.210 nan 0.000 0.409 65 R N 0.572 120.706 120.500 -0.610 0.000 2.096 65 R HA -0.158 4.182 4.340 0.001 0.000 0.235 65 R C 2.225 178.369 176.300 -0.259 0.000 1.127 65 R CA 1.982 57.817 56.100 -0.443 0.000 0.968 65 R CB -0.269 29.846 30.300 -0.308 0.000 0.861 65 R HN 0.261 nan 8.270 nan 0.000 0.440 66 T N 1.625 116.034 114.554 -0.242 0.000 2.708 66 T HA -0.123 4.227 4.350 0.001 0.000 0.266 66 T C 1.679 176.308 174.700 -0.118 0.000 1.037 66 T CA 1.189 63.189 62.100 -0.167 0.000 1.146 66 T CB -0.185 68.612 68.868 -0.118 0.000 0.865 66 T HN 0.207 nan 8.240 nan 0.000 0.435 67 L N -0.511 120.632 121.223 -0.133 0.000 1.989 67 L HA -0.155 4.186 4.340 0.001 0.000 0.211 67 L C 2.423 179.344 176.870 0.085 0.000 1.071 67 L CA 1.905 56.707 54.840 -0.063 0.000 0.749 67 L CB -0.454 41.556 42.059 -0.081 0.000 0.890 67 L HN 0.391 nan 8.230 nan 0.000 0.431 68 W N 0.516 121.744 121.300 -0.120 0.000 2.317 68 W HA -0.202 4.458 4.660 0.000 0.000 0.318 68 W C 2.738 179.205 176.519 -0.087 0.000 1.227 68 W CA 1.774 59.061 57.345 -0.096 0.000 1.269 68 W CB -1.648 27.764 29.460 -0.081 0.000 1.155 68 W HN 0.181 nan 8.180 nan 0.000 0.484 69 T N 0.566 115.195 114.554 0.125 0.000 2.720 69 T HA -0.172 4.179 4.350 0.001 0.000 0.268 69 T C 2.010 176.728 174.700 0.029 0.000 1.037 69 T CA 2.016 64.131 62.100 0.025 0.000 1.144 69 T CB -0.741 68.038 68.868 -0.148 0.000 0.864 69 T HN -0.104 nan 8.240 nan 0.000 0.444 70 V N 1.470 121.390 119.914 0.010 0.000 2.261 70 V HA -0.120 4.001 4.120 0.001 0.000 0.246 70 V C 2.522 178.634 176.094 0.030 0.000 1.047 70 V CA 1.503 63.810 62.300 0.013 0.000 1.015 70 V CB -0.694 31.115 31.823 -0.024 0.000 0.642 70 V HN 0.442 nan 8.190 nan 0.000 0.446 71 L N 0.110 121.342 121.223 0.016 0.000 2.043 71 L HA -0.235 4.105 4.340 0.001 0.000 0.212 71 L C 2.466 179.340 176.870 0.007 0.000 1.075 71 L CA 2.009 56.845 54.840 -0.007 0.000 0.752 71 L CB -0.739 41.294 42.059 -0.043 0.000 0.891 71 L HN 0.425 nan 8.230 nan 0.000 0.432 72 D N 0.156 120.569 120.400 0.021 0.000 2.097 72 D HA -0.171 4.469 4.640 0.001 0.000 0.195 72 D C 2.156 178.484 176.300 0.047 0.000 0.989 72 D CA 1.529 55.545 54.000 0.027 0.000 0.827 72 D CB 0.140 40.963 40.800 0.039 0.000 0.966 72 D HN 0.236 nan 8.370 nan 0.000 0.456 73 A N 0.862 123.715 122.820 0.055 0.000 1.940 73 A HA -0.111 4.209 4.320 0.001 0.000 0.219 73 A C 2.311 179.938 177.584 0.071 0.000 1.176 73 A CA 1.616 53.691 52.037 0.063 0.000 0.631 73 A CB -0.880 18.157 19.000 0.062 0.000 0.814 73 A HN 0.549 nan 8.150 nan 0.000 0.446 74 I N -4.466 116.152 120.570 0.080 0.000 3.855 74 I HA 0.224 4.395 4.170 0.001 0.000 0.327 74 I C 0.060 176.234 176.117 0.095 0.000 1.359 74 I CA 0.374 61.734 61.300 0.099 0.000 1.142 74 I CB -0.232 37.854 38.000 0.143 0.000 1.041 74 I HN 0.134 nan 8.210 nan 0.000 0.403 75 D N 2.883 123.332 120.400 0.083 0.000 2.697 75 D HA -0.258 4.382 4.640 0.001 0.000 0.235 75 D C 0.124 176.505 176.300 0.136 0.000 1.167 75 D CA 1.058 55.123 54.000 0.108 0.000 0.656 75 D CB -0.831 40.043 40.800 0.123 0.000 1.025 75 D HN 0.790 nan 8.370 nan 0.000 0.419 76 Q N -0.311 119.491 119.800 0.004 0.000 2.227 76 Q HA 0.273 4.613 4.340 0.001 0.000 0.332 76 Q C 1.484 177.242 176.000 -0.403 0.000 0.878 76 Q CA -0.246 55.385 55.803 -0.287 0.000 1.120 76 Q CB 0.422 28.997 28.738 -0.273 0.000 1.315 76 Q HN 0.390 nan 8.270 nan 0.000 0.414 77 M N 0.054 119.568 119.600 -0.144 0.000 2.460 77 M HA -0.080 4.400 4.480 0.001 0.000 0.263 77 M C 1.331 177.576 176.300 -0.092 0.000 1.071 77 M CA 1.232 56.461 55.300 -0.119 0.000 1.096 77 M CB -0.140 32.425 32.600 -0.058 0.000 1.408 77 M HN 0.519 nan 8.290 nan 0.000 0.463 78 W N 0.417 121.702 121.300 -0.025 0.000 3.047 78 W HA 0.223 4.883 4.660 0.001 0.000 0.250 78 W C 0.070 176.580 176.519 -0.015 0.000 1.314 78 W CA -0.239 57.091 57.345 -0.025 0.000 1.540 78 W CB -0.910 28.540 29.460 -0.016 0.000 1.127 78 W HN 0.031 nan 8.180 nan 0.000 0.679 79 L N 4.206 125.057 121.223 -0.619 0.000 2.485 79 L HA 0.077 4.418 4.340 0.001 0.000 0.275 79 L C -1.327 175.431 176.870 -0.187 0.000 1.207 79 L CA -1.365 53.157 54.840 -0.530 0.000 0.855 79 L CB -0.076 41.638 42.059 -0.575 0.000 1.114 79 L HN -0.375 nan 8.230 nan 0.000 0.485 80 P HA 0.128 nan 4.420 nan 0.000 0.276 80 P C -0.918 176.286 177.300 -0.160 0.000 1.230 80 P CA -0.150 62.900 63.100 -0.085 0.000 0.776 80 P CB 1.542 33.210 31.700 -0.053 0.000 0.888 81 V N 2.643 122.482 119.914 -0.125 0.000 2.735 81 V HA 0.586 4.706 4.120 0.001 0.000 0.310 81 V C -1.019 174.998 176.094 -0.129 0.000 1.061 81 V CA -0.818 61.387 62.300 -0.158 0.000 0.913 81 V CB 2.255 34.041 31.823 -0.063 0.000 1.005 81 V HN 0.235 nan 8.190 nan 0.000 0.428 82 V N 6.350 126.152 119.914 -0.188 0.000 2.448 82 V HA 0.627 4.747 4.120 0.001 0.000 0.295 82 V C 0.155 176.271 176.094 0.037 0.000 1.025 82 V CA -0.619 61.662 62.300 -0.031 0.000 0.859 82 V CB 1.695 33.550 31.823 0.054 0.000 0.988 82 V HN 1.027 nan 8.190 nan 0.000 0.431 83 R N 2.142 122.655 120.500 0.020 0.000 2.540 83 R HA 0.802 5.143 4.340 0.001 0.000 0.287 83 R C -0.404 175.848 176.300 -0.081 0.000 0.980 83 R CA -0.478 55.595 56.100 -0.044 0.000 0.966 83 R CB 1.970 32.237 30.300 -0.054 0.000 1.106 83 R HN 0.694 nan 8.270 nan 0.000 0.480 84 T N 1.445 115.867 114.554 -0.219 0.000 3.097 84 T HA 0.147 4.498 4.350 0.001 0.000 0.332 84 T C 0.348 174.864 174.700 -0.308 0.000 1.269 84 T CA -0.853 61.052 62.100 -0.325 0.000 1.076 84 T CB 0.641 68.991 68.868 -0.863 0.000 1.209 84 T HN 0.806 nan 8.240 nan 0.000 0.474 85 W N 5.002 126.202 121.300 -0.166 0.000 2.421 85 W HA -0.014 4.646 4.660 0.000 0.000 0.270 85 W C 1.051 177.480 176.519 -0.151 0.000 1.233 85 W CA 0.238 57.486 57.345 -0.162 0.000 1.226 85 W CB -0.643 28.828 29.460 0.017 0.000 1.121 85 W HN 0.685 nan 8.180 nan 0.000 0.579 86 R N 0.922 120.721 120.500 -1.168 0.000 2.293 86 R HA -0.010 4.331 4.340 0.001 0.000 0.219 86 R C 1.914 177.921 176.300 -0.488 0.000 1.091 86 R CA 0.941 56.408 56.100 -1.055 0.000 1.004 86 R CB -0.270 29.433 30.300 -0.995 0.000 0.865 86 R HN 0.289 nan 8.270 nan 0.000 0.469 87 L N 0.301 121.278 121.223 -0.410 0.000 2.667 87 L HA 0.126 4.467 4.340 0.001 0.000 0.232 87 L C -0.049 176.806 176.870 -0.025 0.000 1.138 87 L CA -0.468 54.254 54.840 -0.198 0.000 0.921 87 L CB -0.006 41.919 42.059 -0.223 0.000 1.180 87 L HN 0.051 nan 8.230 nan 0.000 0.487 88 N N 1.059 119.694 118.700 -0.109 0.000 2.340 88 N HA -0.042 4.699 4.740 0.001 0.000 0.236 88 N C 0.286 175.708 175.510 -0.146 0.000 1.296 88 N CA 0.138 53.053 53.050 -0.225 0.000 0.896 88 N CB 0.395 38.551 38.487 -0.552 0.000 1.127 88 N HN 0.036 nan 8.380 nan 0.000 0.442 89 E N 0.639 120.537 120.200 -0.505 0.000 2.409 89 E HA -0.021 4.329 4.350 0.001 0.000 0.257 89 E C -0.139 176.567 176.600 0.177 0.000 1.150 89 E CA -0.339 55.940 56.400 -0.201 0.000 0.942 89 E CB 0.543 30.061 29.700 -0.304 0.000 0.979 89 E HN 0.333 nan 8.360 nan 0.000 0.447 90 R N 2.923 123.528 120.500 0.175 0.000 2.489 90 R HA -0.027 4.313 4.340 0.001 0.000 0.287 90 R C -0.716 175.681 176.300 0.162 0.000 1.053 90 R CA -0.100 56.089 56.100 0.147 0.000 1.036 90 R CB -0.013 30.277 30.300 -0.017 0.000 0.966 90 R HN 0.793 nan 8.270 nan 0.000 0.432 91 H N 3.466 122.465 119.070 -0.117 0.000 2.899 91 H HA -0.042 4.514 4.556 0.001 0.000 0.303 91 H C -0.370 174.778 175.328 -0.299 0.000 1.042 91 H CA 0.117 55.926 56.048 -0.399 0.000 1.479 91 H CB 0.375 29.550 29.762 -0.978 0.000 1.493 91 H HN 0.594 nan 8.280 nan 0.000 0.534 92 Y N 4.531 124.820 120.300 -0.018 0.000 2.495 92 Y HA 0.116 4.666 4.550 0.001 0.000 0.293 92 Y C 1.612 177.439 175.900 -0.123 0.000 1.186 92 Y CA 0.642 58.687 58.100 -0.092 0.000 1.266 92 Y CB -0.129 38.265 38.460 -0.110 0.000 1.101 92 Y HN 1.096 nan 8.280 nan 0.000 0.517 93 G N 0.551 109.476 108.800 0.208 0.000 2.602 93 G HA2 -0.418 3.542 3.960 0.001 0.000 0.317 93 G HA3 -0.418 3.542 3.960 0.001 0.000 0.317 93 G C 1.564 176.416 174.900 -0.079 0.000 1.327 93 G CA 0.181 45.263 45.100 -0.029 0.000 0.971 93 G HN 0.564 nan 8.290 nan 0.000 0.540 94 G N -0.567 108.168 108.800 -0.108 0.000 2.499 94 G HA2 0.015 3.975 3.960 0.001 0.000 0.221 94 G HA3 0.015 3.975 3.960 0.001 0.000 0.221 94 G C 1.825 176.779 174.900 0.090 0.000 1.109 94 G CA 1.336 46.468 45.100 0.052 0.000 0.749 94 G HN 0.712 nan 8.290 nan 0.000 0.568 95 L N 0.806 121.952 121.223 -0.128 0.000 2.362 95 L HA 0.010 4.350 4.340 0.001 0.000 0.219 95 L C 1.196 178.101 176.870 0.059 0.000 1.134 95 L CA 0.083 54.811 54.840 -0.187 0.000 0.807 95 L CB -0.823 40.840 42.059 -0.659 0.000 0.927 95 L HN 0.007 nan 8.230 nan 0.000 0.447 96 T N 0.675 115.303 114.554 0.122 0.000 2.866 96 T HA 0.186 4.536 4.350 0.001 0.000 0.293 96 T C 1.249 176.096 174.700 0.245 0.000 1.005 96 T CA 0.977 63.184 62.100 0.178 0.000 1.162 96 T CB 0.699 69.586 68.868 0.032 0.000 0.968 96 T HN 0.620 nan 8.240 nan 0.000 0.530 97 G N 2.714 111.560 108.800 0.076 0.000 2.284 97 G HA2 -0.239 3.722 3.960 0.001 0.000 0.247 97 G HA3 -0.239 3.722 3.960 0.001 0.000 0.247 97 G C 0.217 174.971 174.900 -0.245 0.000 1.012 97 G CA -0.149 44.758 45.100 -0.323 0.000 0.618 97 G HN 0.687 nan 8.290 nan 0.000 0.521 98 L N 1.257 122.496 121.223 0.026 0.000 2.467 98 L HA 0.260 4.600 4.340 0.001 0.000 0.270 98 L C 0.958 177.787 176.870 -0.068 0.000 1.205 98 L CA -0.579 54.291 54.840 0.049 0.000 0.828 98 L CB 0.425 42.610 42.059 0.210 0.000 1.101 98 L HN 0.327 nan 8.230 nan 0.000 0.479 99 N N 1.840 120.474 118.700 -0.110 0.000 2.470 99 N HA 0.018 4.758 4.740 0.001 0.000 0.268 99 N C 0.576 175.969 175.510 -0.195 0.000 1.136 99 N CA -0.057 52.869 53.050 -0.206 0.000 0.961 99 N CB 1.172 39.571 38.487 -0.147 0.000 1.067 99 N HN 0.558 nan 8.380 nan 0.000 0.468 100 K N 2.878 123.006 120.400 -0.453 0.000 2.063 100 K HA -0.172 4.149 4.320 0.001 0.000 0.208 100 K C 1.792 178.334 176.600 -0.096 0.000 1.048 100 K CA 1.789 57.800 56.287 -0.461 0.000 0.928 100 K CB -0.130 31.979 32.500 -0.651 0.000 0.713 100 K HN 0.654 nan 8.250 nan 0.000 0.442 101 A N 1.937 124.698 122.820 -0.098 0.000 1.877 101 A HA -0.225 4.095 4.320 0.001 0.000 0.216 101 A C 1.958 179.553 177.584 0.018 0.000 1.186 101 A CA 1.634 53.654 52.037 -0.028 0.000 0.620 101 A CB -0.427 18.547 19.000 -0.044 0.000 0.822 101 A HN 0.338 nan 8.150 nan 0.000 0.443 102 E N -0.778 119.429 120.200 0.012 0.000 2.072 102 E HA -0.126 4.225 4.350 0.001 0.000 0.191 102 E C 2.027 178.698 176.600 0.118 0.000 0.985 102 E CA 1.511 57.937 56.400 0.043 0.000 0.801 102 E CB -0.464 29.249 29.700 0.022 0.000 0.750 102 E HN 0.581 nan 8.360 nan 0.000 0.452 103 T N 1.210 115.878 114.554 0.190 0.000 2.746 103 T HA -0.156 4.195 4.350 0.001 0.000 0.267 103 T C 2.052 176.957 174.700 0.341 0.000 1.039 103 T CA 1.261 63.575 62.100 0.356 0.000 1.142 103 T CB -0.214 68.950 68.868 0.493 0.000 0.866 103 T HN 0.270 nan 8.240 nan 0.000 0.444 104 A N 1.308 124.270 122.820 0.236 0.000 1.933 104 A HA 0.196 4.516 4.320 0.001 0.000 0.218 104 A C 2.617 180.275 177.584 0.124 0.000 1.175 104 A CA 1.743 53.887 52.037 0.178 0.000 0.628 104 A CB -0.990 18.083 19.000 0.121 0.000 0.814 104 A HN 0.507 nan 8.150 nan 0.000 0.444 105 A N -0.591 122.286 122.820 0.094 0.000 1.873 105 A HA 0.148 4.468 4.320 0.001 0.000 0.215 105 A C 2.233 179.839 177.584 0.035 0.000 1.186 105 A CA 2.286 54.354 52.037 0.051 0.000 0.616 105 A CB -0.687 18.332 19.000 0.031 0.000 0.823 105 A HN 0.702 nan 8.150 nan 0.000 0.442 106 K N -1.032 119.394 120.400 0.042 0.000 2.476 106 K HA 0.170 4.491 4.320 0.001 0.000 0.196 106 K C 1.042 177.497 176.600 -0.242 0.000 1.025 106 K CA 0.831 57.075 56.287 -0.071 0.000 1.138 106 K CB -0.636 31.817 32.500 -0.080 0.000 0.860 106 K HN 0.778 nan 8.250 nan 0.000 0.515 107 H N -1.730 117.392 119.070 0.086 0.000 3.876 107 H HA 0.259 4.815 4.556 0.000 0.000 0.262 107 H C 0.462 175.781 175.328 -0.014 0.000 1.158 107 H CA 0.475 56.565 56.048 0.071 0.000 1.170 107 H CB 1.621 31.490 29.762 0.179 0.000 1.528 107 H HN 0.593 nan 8.280 nan 0.000 0.689 108 G N 0.802 109.660 108.800 0.096 0.000 3.069 108 G HA2 -0.056 3.904 3.960 0.001 0.000 0.686 108 G HA3 -0.056 3.904 3.960 0.001 0.000 0.686 108 G C 0.569 175.484 174.900 0.024 0.000 1.161 108 G CA 0.418 45.535 45.100 0.029 0.000 0.804 108 G HN 0.300 nan 8.290 nan 0.000 0.608 109 E N 0.719 120.933 120.200 0.022 0.000 2.049 109 E HA 0.047 4.397 4.350 0.001 0.000 0.198 109 E C 2.996 179.593 176.600 -0.004 0.000 1.007 109 E CA 3.328 59.744 56.400 0.027 0.000 0.809 109 E CB -0.779 28.934 29.700 0.021 0.000 0.749 109 E HN 2.363 nan 8.360 nan 0.000 0.450 110 A N 0.390 123.192 122.820 -0.031 0.000 1.859 110 A HA -0.318 4.002 4.320 0.001 0.000 0.218 110 A C 2.444 179.948 177.584 -0.133 0.000 1.209 110 A CA 2.992 54.992 52.037 -0.062 0.000 0.639 110 A CB -0.809 18.153 19.000 -0.063 0.000 0.835 110 A HN 0.549 nan 8.150 nan 0.000 0.450 111 Q N -0.095 119.578 119.800 -0.212 0.000 2.047 111 Q HA -0.183 4.157 4.340 0.001 0.000 0.211 111 Q C 1.888 177.556 176.000 -0.553 0.000 1.005 111 Q CA 2.783 58.298 55.803 -0.480 0.000 0.866 111 Q CB -1.082 27.313 28.738 -0.572 0.000 0.938 111 Q HN 0.342 nan 8.270 nan 0.000 0.414 112 V N 0.786 120.549 119.914 -0.252 0.000 2.380 112 V HA -0.336 3.784 4.120 0.001 0.000 0.251 112 V C 2.663 178.823 176.094 0.110 0.000 1.063 112 V CA 2.872 65.220 62.300 0.080 0.000 1.055 112 V CB -1.541 30.425 31.823 0.238 0.000 0.657 112 V HN 0.656 nan 8.190 nan 0.000 0.455 113 K N -0.078 120.342 120.400 0.032 0.000 2.152 113 K HA -0.163 4.157 4.320 0.001 0.000 0.206 113 K C 1.788 178.415 176.600 0.044 0.000 1.048 113 K CA 1.960 58.281 56.287 0.056 0.000 0.933 113 K CB -0.629 31.885 32.500 0.023 0.000 0.721 113 K HN 0.486 nan 8.250 nan 0.000 0.447 114 I N -0.868 119.673 120.570 -0.048 0.000 2.233 114 I HA -0.142 4.028 4.170 0.001 0.000 0.243 114 I C 2.386 178.548 176.117 0.074 0.000 1.093 114 I CA 0.643 61.913 61.300 -0.049 0.000 1.380 114 I CB -1.406 36.481 38.000 -0.189 0.000 1.067 114 I HN 0.411 nan 8.210 nan 0.000 0.413 115 W N 2.102 123.408 121.300 0.011 0.000 2.388 115 W HA -0.068 4.592 4.660 0.000 0.000 0.294 115 W C 2.764 179.301 176.519 0.029 0.000 1.212 115 W CA 0.699 58.034 57.345 -0.017 0.000 1.271 115 W CB -0.834 28.603 29.460 -0.038 0.000 1.126 115 W HN 0.229 nan 8.180 nan 0.000 0.535 116 R N -0.658 120.047 120.500 0.343 0.000 2.090 116 R HA 0.044 4.384 4.340 0.001 0.000 0.219 116 R C 2.422 178.850 176.300 0.212 0.000 1.100 116 R CA 1.489 57.786 56.100 0.328 0.000 0.991 116 R CB -0.604 29.914 30.300 0.362 0.000 0.893 116 R HN 0.064 nan 8.270 nan 0.000 0.443 117 R N 1.316 121.912 120.500 0.160 0.000 2.397 117 R HA 0.119 4.459 4.340 0.001 0.000 0.241 117 R C 0.933 177.300 176.300 0.111 0.000 0.914 117 R CA 0.489 56.663 56.100 0.124 0.000 1.071 117 R CB -0.086 30.276 30.300 0.104 0.000 1.116 117 R HN 0.326 nan 8.270 nan 0.000 0.524 118 S N -1.400 114.361 115.700 0.102 0.000 2.592 118 S HA 0.212 4.682 4.470 0.001 0.000 0.271 118 S C 0.865 175.538 174.600 0.120 0.000 1.326 118 S CA -0.273 57.988 58.200 0.103 0.000 1.024 118 S CB 0.767 64.013 63.200 0.077 0.000 0.921 118 S HN 0.409 nan 8.310 nan 0.000 0.527 119 Y N 2.195 122.506 120.300 0.019 0.000 2.243 119 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 119 Y C 1.272 177.174 175.900 0.002 0.000 1.124 119 Y CA 1.966 60.072 58.100 0.011 0.000 1.159 119 Y CB 0.034 38.499 38.460 0.009 0.000 1.008 119 Y HN 0.864 nan 8.280 nan 0.000 0.527 120 D N -1.453 118.977 120.400 0.050 0.000 2.513 120 D HA 0.159 4.800 4.640 0.001 0.000 0.222 120 D C -0.815 175.474 176.300 -0.018 0.000 1.210 120 D CA 0.122 54.099 54.000 -0.037 0.000 0.825 120 D CB -0.382 40.464 40.800 0.076 0.000 1.037 120 D HN 0.008 nan 8.370 nan 0.000 0.506 121 V N 3.095 123.015 119.914 0.009 0.000 2.304 121 V HA 0.352 4.472 4.120 0.001 0.000 0.269 121 V C -2.043 174.074 176.094 0.039 0.000 1.036 121 V CA -1.463 60.863 62.300 0.043 0.000 0.840 121 V CB 1.067 32.940 31.823 0.083 0.000 1.036 121 V HN 0.110 nan 8.190 nan 0.000 0.466 122 P HA 0.301 nan 4.420 nan 0.000 0.274 122 P C -2.599 174.633 177.300 -0.113 0.000 1.231 122 P CA -1.426 61.608 63.100 -0.109 0.000 0.790 122 P CB 0.693 32.306 31.700 -0.144 0.000 0.951 123 P HA 0.303 nan 4.420 nan 0.000 0.277 123 P C -2.579 174.418 177.300 -0.506 0.000 1.271 123 P CA -1.988 60.700 63.100 -0.687 0.000 0.795 123 P CB -1.180 30.096 31.700 -0.708 0.000 1.101 124 P HA 0.150 nan 4.420 nan 0.000 0.266 124 P C -2.285 174.863 177.300 -0.253 0.000 1.193 124 P CA -0.447 62.457 63.100 -0.327 0.000 0.770 124 P CB -1.216 30.280 31.700 -0.341 0.000 0.836 125 P HA 0.129 nan 4.420 nan 0.000 0.269 125 P C -0.336 176.898 177.300 -0.110 0.000 1.215 125 P CA 0.034 63.033 63.100 -0.168 0.000 0.780 125 P CB 0.312 31.935 31.700 -0.128 0.000 0.898 126 M N 2.902 122.435 119.600 -0.113 0.000 2.135 126 M HA 0.107 4.587 4.480 0.001 0.000 0.345 126 M C 0.044 176.388 176.300 0.073 0.000 1.340 126 M CA -0.176 55.112 55.300 -0.021 0.000 1.162 126 M CB 0.099 32.680 32.600 -0.032 0.000 1.570 126 M HN 0.229 nan 8.290 nan 0.000 0.454 127 E N 5.453 125.697 120.200 0.074 0.000 2.390 127 E HA 0.136 4.486 4.350 0.001 0.000 0.261 127 E C -2.027 174.465 176.600 -0.180 0.000 1.076 127 E CA -1.713 54.669 56.400 -0.031 0.000 0.905 127 E CB 0.265 29.951 29.700 -0.024 0.000 0.984 127 E HN 0.501 nan 8.360 nan 0.000 0.427 128 P HA -0.158 nan 4.420 nan 0.000 0.222 128 P C 0.524 177.535 177.300 -0.481 0.000 1.142 128 P CA 1.271 63.648 63.100 -1.205 0.000 0.788 128 P CB 0.186 31.392 31.700 -0.823 0.000 0.767 129 D N -3.347 116.939 120.400 -0.191 0.000 2.340 129 D HA -0.067 4.573 4.640 0.001 0.000 0.217 129 D C 0.430 176.745 176.300 0.025 0.000 1.081 129 D CA -0.140 53.821 54.000 -0.065 0.000 0.842 129 D CB -0.863 39.900 40.800 -0.062 0.000 0.934 129 D HN 0.214 nan 8.370 nan 0.000 0.511 130 H N 1.817 120.899 119.070 0.020 0.000 2.732 130 H HA 0.096 4.652 4.556 0.000 0.000 0.351 130 H C -1.566 173.828 175.328 0.110 0.000 1.090 130 H CA -1.034 55.076 56.048 0.104 0.000 1.431 130 H CB 1.783 31.657 29.762 0.186 0.000 1.447 130 H HN -0.207 nan 8.280 nan 0.000 0.582 131 P HA -0.138 nan 4.420 nan 0.000 0.220 131 P C 0.124 177.281 177.300 -0.237 0.000 1.144 131 P CA 1.427 64.412 63.100 -0.192 0.000 0.800 131 P CB 0.006 31.496 31.700 -0.350 0.000 0.772 132 F N -5.096 115.202 119.950 0.579 0.000 2.698 132 F HA 0.244 4.771 4.527 0.001 0.000 0.304 132 F C 1.728 177.699 175.800 0.286 0.000 1.108 132 F CA -0.701 57.529 58.000 0.384 0.000 1.263 132 F CB -0.498 38.717 39.000 0.358 0.000 1.013 132 F HN -0.188 nan 8.300 nan 0.000 0.532 133 Y N 1.158 121.641 120.300 0.305 0.000 2.030 133 Y HA -0.336 4.215 4.550 0.000 0.000 0.274 133 Y C 2.446 178.439 175.900 0.155 0.000 1.153 133 Y CA 2.291 60.497 58.100 0.177 0.000 1.115 133 Y CB -0.561 37.981 38.460 0.135 0.000 0.969 133 Y HN -0.008 nan 8.280 nan 0.000 0.488 134 S N 0.640 116.434 115.700 0.157 0.000 2.356 134 S HA -0.246 4.224 4.470 0.001 0.000 0.223 134 S C 1.979 176.617 174.600 0.063 0.000 1.032 134 S CA 1.212 59.441 58.200 0.048 0.000 1.005 134 S CB -0.761 62.515 63.200 0.125 0.000 0.867 134 S HN 0.641 nan 8.310 nan 0.000 0.449 135 N N 1.192 119.985 118.700 0.156 0.000 2.137 135 N HA -0.163 4.577 4.740 0.001 0.000 0.190 135 N C 1.361 176.993 175.510 0.203 0.000 1.017 135 N CA 1.432 54.609 53.050 0.212 0.000 0.859 135 N CB -0.091 38.631 38.487 0.392 0.000 1.002 135 N HN 0.290 nan 8.380 nan 0.000 0.428 136 I N 0.502 121.193 120.570 0.201 0.000 2.956 136 I HA -0.100 4.070 4.170 0.001 0.000 0.233 136 I C 2.600 178.830 176.117 0.188 0.000 1.054 136 I CA 0.996 62.432 61.300 0.227 0.000 1.456 136 I CB -1.718 36.385 38.000 0.171 0.000 1.297 136 I HN 0.166 nan 8.210 nan 0.000 0.448 137 S N 1.119 116.789 115.700 -0.051 0.000 2.419 137 S HA -0.140 4.330 4.470 0.001 0.000 0.235 137 S C 1.509 176.042 174.600 -0.112 0.000 1.019 137 S CA 1.075 59.168 58.200 -0.178 0.000 0.982 137 S CB -0.314 62.560 63.200 -0.544 0.000 0.789 137 S HN 0.297 nan 8.310 nan 0.000 0.490 138 K N 1.496 121.830 120.400 -0.110 0.000 2.387 138 K HA 0.255 4.575 4.320 0.001 0.000 0.198 138 K C -0.051 176.563 176.600 0.023 0.000 1.022 138 K CA -0.113 56.149 56.287 -0.042 0.000 1.128 138 K CB -0.311 32.163 32.500 -0.042 0.000 0.853 138 K HN 0.475 nan 8.250 nan 0.000 0.523 139 D N 1.976 122.424 120.400 0.080 0.000 2.417 139 D HA -0.029 4.611 4.640 0.001 0.000 0.250 139 D C 1.214 177.488 176.300 -0.044 0.000 1.166 139 D CA 0.152 54.166 54.000 0.024 0.000 0.881 139 D CB 0.824 41.643 40.800 0.031 0.000 1.164 139 D HN -0.026 nan 8.370 nan 0.000 0.467 140 R N 4.061 124.519 120.500 -0.070 0.000 2.140 140 R HA -0.259 4.082 4.340 0.001 0.000 0.250 140 R C 2.099 178.312 176.300 -0.144 0.000 1.150 140 R CA 1.667 57.719 56.100 -0.080 0.000 0.966 140 R CB -0.103 30.153 30.300 -0.072 0.000 0.869 140 R HN 0.559 nan 8.270 nan 0.000 0.445 141 R N -0.467 119.867 120.500 -0.276 0.000 2.140 141 R HA -0.215 4.126 4.340 0.001 0.000 0.250 141 R C 0.850 176.847 176.300 -0.505 0.000 1.150 141 R CA 2.218 58.031 56.100 -0.479 0.000 0.966 141 R CB -0.261 29.553 30.300 -0.809 0.000 0.869 141 R HN 0.344 nan 8.270 nan 0.000 0.445 142 Y N -0.798 119.449 120.300 -0.089 0.000 2.571 142 Y HA 0.375 4.925 4.550 0.000 0.000 0.275 142 Y C 1.592 177.413 175.900 -0.133 0.000 1.179 142 Y CA -0.089 57.924 58.100 -0.146 0.000 1.242 142 Y CB 0.045 38.437 38.460 -0.114 0.000 1.126 142 Y HN 0.144 nan 8.280 nan 0.000 0.524 143 A N 0.129 122.948 122.820 -0.003 0.000 1.948 143 A HA -0.205 4.116 4.320 0.001 0.000 0.220 143 A C 1.669 179.247 177.584 -0.010 0.000 1.177 143 A CA 2.201 54.234 52.037 -0.006 0.000 0.636 143 A CB -0.352 18.638 19.000 -0.017 0.000 0.815 143 A HN 0.318 nan 8.150 nan 0.000 0.449 144 D N -0.369 120.025 120.400 -0.010 0.000 2.349 144 D HA 0.144 4.784 4.640 0.001 0.000 0.224 144 D C 0.284 176.575 176.300 -0.015 0.000 1.029 144 D CA 0.158 54.161 54.000 0.005 0.000 0.879 144 D CB -0.069 40.755 40.800 0.039 0.000 0.906 144 D HN 0.399 nan 8.370 nan 0.000 0.528 145 L N 1.501 122.671 121.223 -0.088 0.000 2.349 145 L HA 0.174 4.514 4.340 0.001 0.000 0.275 145 L C 1.386 178.196 176.870 -0.100 0.000 1.115 145 L CA -0.455 54.283 54.840 -0.169 0.000 0.820 145 L CB 0.931 42.723 42.059 -0.445 0.000 1.135 145 L HN -0.060 nan 8.230 nan 0.000 0.445 146 T N -1.200 113.318 114.554 -0.060 0.000 2.701 146 T HA 0.132 4.482 4.350 0.001 0.000 0.303 146 T C 1.317 175.979 174.700 -0.064 0.000 1.030 146 T CA 0.162 62.240 62.100 -0.037 0.000 1.010 146 T CB 0.769 69.634 68.868 -0.005 0.000 1.007 146 T HN 0.728 nan 8.240 nan 0.000 0.532 147 E N 0.163 120.337 120.200 -0.044 0.000 2.204 147 E HA -0.139 4.211 4.350 0.001 0.000 0.195 147 E C 1.720 178.279 176.600 -0.067 0.000 0.990 147 E CA 1.679 58.047 56.400 -0.053 0.000 0.821 147 E CB -0.966 28.715 29.700 -0.032 0.000 0.750 147 E HN 0.825 nan 8.360 nan 0.000 0.477 148 D N -0.064 120.307 120.400 -0.049 0.000 2.162 148 D HA -0.100 4.541 4.640 0.001 0.000 0.203 148 D C 2.181 178.448 176.300 -0.055 0.000 0.967 148 D CA 1.095 55.069 54.000 -0.044 0.000 0.840 148 D CB -0.151 40.641 40.800 -0.013 0.000 0.972 148 D HN 0.569 nan 8.370 nan 0.000 0.482 149 Q N 0.161 119.930 119.800 -0.052 0.000 2.046 149 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 149 Q C 0.983 176.852 176.000 -0.218 0.000 0.975 149 Q CA 0.311 56.079 55.803 -0.058 0.000 0.836 149 Q CB 0.146 28.844 28.738 -0.066 0.000 0.896 149 Q HN 0.165 nan 8.270 nan 0.000 0.428 150 L N 3.906 124.956 121.223 -0.289 0.000 2.597 150 L HA 0.116 4.457 4.340 0.001 0.000 0.271 150 L C -2.160 174.486 176.870 -0.375 0.000 1.157 150 L CA -0.865 53.756 54.840 -0.366 0.000 0.928 150 L CB 0.021 41.914 42.059 -0.277 0.000 1.216 150 L HN 0.047 nan 8.230 nan 0.000 0.481 151 P HA 0.232 nan 4.420 nan 0.000 0.282 151 P C -0.142 176.655 177.300 -0.839 0.000 1.259 151 P CA -0.419 62.330 63.100 -0.584 0.000 0.826 151 P CB 1.225 32.575 31.700 -0.583 0.000 1.064 152 S N -0.669 114.592 115.700 -0.731 0.000 2.523 152 S HA 0.278 4.749 4.470 0.001 0.000 0.217 152 S C 0.584 174.639 174.600 -0.909 0.000 0.996 152 S CA -0.066 57.700 58.200 -0.724 0.000 0.921 152 S CB -1.117 61.888 63.200 -0.326 0.000 0.829 152 S HN 0.805 nan 8.310 nan 0.000 0.495 153 C N -0.597 118.181 119.300 -0.871 0.000 3.099 153 C HA 0.740 5.201 4.460 0.001 0.000 0.357 153 C C -1.742 172.993 174.990 -0.425 0.000 1.171 153 C CA -0.998 57.676 59.018 -0.574 0.000 1.129 153 C CB 0.522 28.039 27.740 -0.371 0.000 1.420 153 C HN 0.429 nan 8.230 nan 0.000 0.510 154 E N 1.059 121.060 120.200 -0.333 0.000 2.356 154 E HA 0.682 5.032 4.350 0.001 0.000 0.275 154 E C -0.635 175.803 176.600 -0.270 0.000 0.904 154 E CA -0.332 55.911 56.400 -0.262 0.000 0.757 154 E CB 2.631 32.213 29.700 -0.196 0.000 1.232 154 E HN 0.989 nan 8.360 nan 0.000 0.442 155 S N 1.201 116.765 115.700 -0.227 0.000 2.687 155 S HA 0.238 4.708 4.470 0.001 0.000 0.283 155 S C 0.832 175.273 174.600 -0.265 0.000 1.170 155 S CA -0.727 57.333 58.200 -0.233 0.000 1.008 155 S CB 1.242 64.323 63.200 -0.199 0.000 1.026 155 S HN 0.526 nan 8.310 nan 0.000 0.541 156 L N 1.216 122.263 121.223 -0.292 0.000 2.127 156 L HA -0.047 4.293 4.340 0.001 0.000 0.211 156 L C 2.443 179.056 176.870 -0.429 0.000 1.089 156 L CA 1.918 56.583 54.840 -0.292 0.000 0.757 156 L CB -0.924 40.999 42.059 -0.227 0.000 0.899 156 L HN 0.971 nan 8.230 nan 0.000 0.434 157 K N -0.751 119.233 120.400 -0.693 0.000 2.026 157 K HA -0.200 4.120 4.320 0.001 0.000 0.208 157 K C 1.766 178.214 176.600 -0.253 0.000 1.048 157 K CA 1.791 57.695 56.287 -0.638 0.000 0.929 157 K CB -0.226 31.922 32.500 -0.588 0.000 0.713 157 K HN 0.395 nan 8.250 nan 0.000 0.439 158 D N 0.148 120.424 120.400 -0.205 0.000 2.123 158 D HA -0.147 4.493 4.640 0.001 0.000 0.196 158 D C 1.829 178.084 176.300 -0.074 0.000 0.992 158 D CA 1.647 55.576 54.000 -0.118 0.000 0.833 158 D CB -0.303 40.419 40.800 -0.130 0.000 0.954 158 D HN 0.331 nan 8.370 nan 0.000 0.455 159 T N 1.689 116.190 114.554 -0.087 0.000 2.643 159 T HA -0.111 4.240 4.350 0.001 0.000 0.264 159 T C 2.277 176.959 174.700 -0.030 0.000 1.045 159 T CA 0.619 62.703 62.100 -0.027 0.000 1.155 159 T CB -0.384 68.470 68.868 -0.024 0.000 0.863 159 T HN 0.153 nan 8.240 nan 0.000 0.420 160 I N 1.453 121.991 120.570 -0.053 0.000 2.300 160 I HA -0.280 3.890 4.170 0.001 0.000 0.252 160 I C 2.806 178.907 176.117 -0.027 0.000 1.119 160 I CA 1.072 62.351 61.300 -0.035 0.000 1.384 160 I CB -0.525 37.471 38.000 -0.007 0.000 1.062 160 I HN 0.232 nan 8.210 nan 0.000 0.426 161 A N 1.990 124.796 122.820 -0.023 0.000 1.845 161 A HA -0.238 4.082 4.320 0.001 0.000 0.215 161 A C 2.274 179.857 177.584 -0.001 0.000 1.195 161 A CA 2.143 54.177 52.037 -0.005 0.000 0.616 161 A CB -0.560 18.439 19.000 -0.002 0.000 0.832 161 A HN 0.496 nan 8.150 nan 0.000 0.443 162 R N 0.124 120.629 120.500 0.007 0.000 2.189 162 R HA 0.300 4.640 4.340 0.001 0.000 0.218 162 R C 1.898 178.135 176.300 -0.106 0.000 1.074 162 R CA 1.459 57.551 56.100 -0.013 0.000 0.991 162 R CB -0.927 29.413 30.300 0.066 0.000 0.883 162 R HN 0.340 nan 8.270 nan 0.000 0.457 163 A N 1.620 124.394 122.820 -0.076 0.000 1.840 163 A HA -0.002 4.319 4.320 0.001 0.000 0.214 163 A C 1.977 179.558 177.584 -0.005 0.000 1.198 163 A CA 1.001 52.992 52.037 -0.076 0.000 0.608 163 A CB -0.641 18.323 19.000 -0.059 0.000 0.839 163 A HN 0.201 nan 8.150 nan 0.000 0.443 164 L N 0.267 121.473 121.223 -0.027 0.000 2.054 164 L HA -0.182 4.158 4.340 0.001 0.000 0.220 164 L C -0.371 176.522 176.870 0.038 0.000 1.081 164 L CA 2.652 57.478 54.840 -0.024 0.000 0.780 164 L CB -1.915 40.080 42.059 -0.106 0.000 0.893 164 L HN 0.201 nan 8.230 nan 0.000 0.438 165 P HA -0.248 nan 4.420 nan 0.000 0.215 165 P C 1.896 179.184 177.300 -0.019 0.000 1.163 165 P CA 1.432 64.530 63.100 -0.004 0.000 0.894 165 P CB -0.199 31.506 31.700 0.008 0.000 0.791 166 F N -0.640 119.240 119.950 -0.117 0.000 2.091 166 F HA -0.219 4.309 4.527 0.001 0.000 0.299 166 F C 2.344 178.046 175.800 -0.162 0.000 1.103 166 F CA 1.535 59.443 58.000 -0.154 0.000 1.228 166 F CB -0.913 37.966 39.000 -0.201 0.000 0.984 166 F HN 0.012 nan 8.300 nan 0.000 0.477 167 W N 1.789 123.010 121.300 -0.132 0.000 2.317 167 W HA -0.294 4.367 4.660 0.001 0.000 0.318 167 W C 1.912 178.240 176.519 -0.318 0.000 1.227 167 W CA 2.081 59.279 57.345 -0.245 0.000 1.269 167 W CB -0.909 28.434 29.460 -0.195 0.000 1.155 167 W HN 0.080 nan 8.180 nan 0.000 0.484 168 N N 0.596 119.158 118.700 -0.230 0.000 2.106 168 N HA -0.169 4.571 4.740 0.001 0.000 0.188 168 N C 1.586 176.884 175.510 -0.354 0.000 1.029 168 N CA 2.008 54.874 53.050 -0.307 0.000 0.848 168 N CB -0.690 37.734 38.487 -0.105 0.000 1.007 168 N HN 0.428 nan 8.380 nan 0.000 0.423 169 E N 0.125 120.133 120.200 -0.321 0.000 2.216 169 E HA -0.044 4.306 4.350 0.001 0.000 0.192 169 E C 1.164 177.513 176.600 -0.418 0.000 0.988 169 E CA 0.654 56.870 56.400 -0.306 0.000 0.834 169 E CB 0.275 29.847 29.700 -0.213 0.000 0.772 169 E HN 0.315 nan 8.360 nan 0.000 0.479 170 E N -0.106 119.686 120.200 -0.680 0.000 2.288 170 E HA 0.100 4.450 4.350 0.001 0.000 0.200 170 E C 2.138 178.297 176.600 -0.735 0.000 0.880 170 E CA 0.226 56.168 56.400 -0.764 0.000 0.971 170 E CB 0.178 29.051 29.700 -1.378 0.000 0.954 170 E HN 0.203 nan 8.360 nan 0.000 0.489 171 I N 1.025 120.989 120.570 -1.009 0.000 2.206 171 I HA -0.151 4.020 4.170 0.001 0.000 0.239 171 I C 2.439 178.058 176.117 -0.830 0.000 1.078 171 I CA 0.515 61.208 61.300 -1.011 0.000 1.367 171 I CB -0.378 36.958 38.000 -1.106 0.000 1.078 171 I HN -0.136 nan 8.210 nan 0.000 0.413 172 V N 1.851 121.136 119.914 -1.048 0.000 2.250 172 V HA -0.236 3.884 4.120 0.001 0.000 0.253 172 V C -0.199 175.609 176.094 -0.477 0.000 1.065 172 V CA 2.522 64.336 62.300 -0.811 0.000 1.039 172 V CB -2.046 29.365 31.823 -0.686 0.000 0.647 172 V HN 0.293 nan 8.190 nan 0.000 0.446 173 P HA -0.195 nan 4.420 nan 0.000 0.216 173 P C 1.847 179.023 177.300 -0.206 0.000 1.157 173 P CA 1.461 64.415 63.100 -0.244 0.000 0.880 173 P CB -0.131 31.445 31.700 -0.207 0.000 0.791 174 Q N -0.657 119.028 119.800 -0.191 0.000 2.061 174 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 174 Q C 2.319 178.226 176.000 -0.155 0.000 0.984 174 Q CA 1.456 57.200 55.803 -0.098 0.000 0.846 174 Q CB -1.121 27.639 28.738 0.036 0.000 0.902 174 Q HN 0.369 nan 8.270 nan 0.000 0.421 175 I N 0.751 121.162 120.570 -0.266 0.000 2.208 175 I HA -0.295 3.875 4.170 0.001 0.000 0.245 175 I C 2.274 178.012 176.117 -0.632 0.000 1.097 175 I CA 1.292 62.357 61.300 -0.392 0.000 1.363 175 I CB -0.303 37.430 38.000 -0.445 0.000 1.051 175 I HN 0.171 nan 8.210 nan 0.000 0.413 176 K N 0.687 120.795 120.400 -0.487 0.000 2.209 176 K HA -0.146 4.175 4.320 0.001 0.000 0.204 176 K C 1.367 177.878 176.600 -0.149 0.000 1.048 176 K CA 1.039 57.110 56.287 -0.361 0.000 0.940 176 K CB -0.072 32.314 32.500 -0.191 0.000 0.729 176 K HN 0.399 nan 8.250 nan 0.000 0.451 177 E N -0.255 119.871 120.200 -0.122 0.000 2.403 177 E HA 0.023 4.373 4.350 0.001 0.000 0.187 177 E C 0.611 177.224 176.600 0.021 0.000 1.073 177 E CA 0.152 56.535 56.400 -0.028 0.000 0.888 177 E CB 0.338 30.021 29.700 -0.029 0.000 1.035 177 E HN 0.465 nan 8.360 nan 0.000 0.471 178 G N 2.067 110.887 108.800 0.032 0.000 2.168 178 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 178 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 178 G C 0.191 175.151 174.900 0.100 0.000 0.977 178 G CA 0.046 45.234 45.100 0.148 0.000 0.659 178 G HN 0.051 nan 8.290 nan 0.000 0.533 179 K N 0.601 121.027 120.400 0.043 0.000 2.379 179 K HA 0.332 4.652 4.320 0.001 0.000 0.284 179 K C 0.687 177.353 176.600 0.110 0.000 1.044 179 K CA -0.306 56.024 56.287 0.072 0.000 0.974 179 K CB 0.632 33.165 32.500 0.055 0.000 0.962 179 K HN 0.305 nan 8.250 nan 0.000 0.474 180 R N 1.463 122.054 120.500 0.153 0.000 2.248 180 R HA 0.161 4.502 4.340 0.001 0.000 0.337 180 R C -0.108 176.406 176.300 0.357 0.000 1.085 180 R CA -0.226 56.012 56.100 0.230 0.000 0.934 180 R CB 0.244 30.639 30.300 0.158 0.000 1.034 180 R HN 0.215 nan 8.270 nan 0.000 0.465 181 V N 4.467 124.582 119.914 0.335 0.000 2.686 181 V HA 0.311 4.431 4.120 0.001 0.000 0.295 181 V C -0.389 175.861 176.094 0.261 0.000 1.057 181 V CA -0.745 61.739 62.300 0.307 0.000 1.012 181 V CB 1.446 33.443 31.823 0.290 0.000 1.006 181 V HN 0.459 nan 8.190 nan 0.000 0.477 182 L N 6.203 127.408 121.223 -0.029 0.000 2.376 182 L HA 0.645 4.985 4.340 0.001 0.000 0.275 182 L C -0.796 176.016 176.870 -0.096 0.000 0.987 182 L CA 0.048 54.656 54.840 -0.387 0.000 0.828 182 L CB 1.362 42.698 42.059 -1.204 0.000 1.249 182 L HN 0.540 nan 8.230 nan 0.000 0.409 183 I N 5.297 125.863 120.570 -0.008 0.000 2.382 183 I HA 0.615 4.785 4.170 0.001 0.000 0.286 183 I C -0.089 176.012 176.117 -0.027 0.000 1.002 183 I CA -0.656 60.684 61.300 0.067 0.000 1.135 183 I CB 1.834 39.921 38.000 0.145 0.000 1.288 183 I HN 0.806 nan 8.210 nan 0.000 0.448 184 A N 5.637 128.420 122.820 -0.062 0.000 2.273 184 A HA 0.883 5.204 4.320 0.001 0.000 0.320 184 A C -0.062 177.433 177.584 -0.148 0.000 1.358 184 A CA -0.119 51.851 52.037 -0.112 0.000 0.910 184 A CB 0.649 19.568 19.000 -0.136 0.000 1.159 184 A HN 0.854 nan 8.150 nan 0.000 0.526 185 A N 2.481 125.196 122.820 -0.175 0.000 4.015 185 A HA 0.877 5.197 4.320 0.001 0.000 0.233 185 A C -0.408 176.919 177.584 -0.428 0.000 0.909 185 A CA -0.531 51.337 52.037 -0.281 0.000 0.683 185 A CB 0.649 19.599 19.000 -0.083 0.000 1.540 185 A HN 0.806 nan 8.150 nan 0.000 0.809 186 H N -1.293 117.793 119.070 0.027 0.000 2.676 186 H HA 0.433 4.989 4.556 0.000 0.000 0.352 186 H C 1.456 176.758 175.328 -0.043 0.000 1.193 186 H CA -0.138 55.914 56.048 0.006 0.000 1.243 186 H CB 1.274 31.113 29.762 0.127 0.000 1.751 186 H HN 0.811 nan 8.280 nan 0.000 0.567 187 G N 0.833 109.666 108.800 0.055 0.000 2.586 187 G HA2 -0.333 3.627 3.960 0.001 0.000 0.218 187 G HA3 -0.333 3.627 3.960 0.001 0.000 0.218 187 G C 1.227 176.173 174.900 0.078 0.000 1.216 187 G CA 0.840 45.965 45.100 0.043 0.000 0.786 187 G HN 0.551 nan 8.290 nan 0.000 0.583 188 N N 0.886 119.653 118.700 0.111 0.000 2.188 188 N HA -0.104 4.637 4.740 0.001 0.000 0.184 188 N C 2.686 178.230 175.510 0.057 0.000 1.018 188 N CA 1.607 54.706 53.050 0.080 0.000 0.858 188 N CB -0.379 38.153 38.487 0.076 0.000 0.989 188 N HN 0.487 nan 8.380 nan 0.000 0.426 189 S N 1.233 116.982 115.700 0.082 0.000 2.368 189 S HA 0.012 4.482 4.470 0.001 0.000 0.224 189 S C 2.182 176.785 174.600 0.005 0.000 1.029 189 S CA 0.492 58.718 58.200 0.043 0.000 0.988 189 S CB -0.723 62.522 63.200 0.075 0.000 0.838 189 S HN 0.182 nan 8.310 nan 0.000 0.462 190 L N 0.918 122.152 121.223 0.017 0.000 2.083 190 L HA -0.037 4.304 4.340 0.001 0.000 0.209 190 L C 3.150 180.006 176.870 -0.023 0.000 1.083 190 L CA 1.248 56.081 54.840 -0.013 0.000 0.752 190 L CB -0.435 41.625 42.059 0.003 0.000 0.899 190 L HN 0.295 nan 8.230 nan 0.000 0.433 191 R N -0.211 120.295 120.500 0.009 0.000 2.091 191 R HA -0.159 4.181 4.340 0.001 0.000 0.238 191 R C 2.341 178.634 176.300 -0.013 0.000 1.136 191 R CA 1.351 57.463 56.100 0.020 0.000 0.959 191 R CB -0.707 29.623 30.300 0.050 0.000 0.856 191 R HN 0.465 nan 8.270 nan 0.000 0.437 192 G N 1.152 109.933 108.800 -0.033 0.000 2.459 192 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 192 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 192 G C 1.275 176.075 174.900 -0.165 0.000 1.183 192 G CA 0.859 45.919 45.100 -0.066 0.000 0.776 192 G HN 0.109 nan 8.290 nan 0.000 0.552 193 I N 0.490 120.905 120.570 -0.260 0.000 2.142 193 I HA -0.141 4.029 4.170 0.001 0.000 0.240 193 I C 2.955 178.827 176.117 -0.409 0.000 1.078 193 I CA 0.641 61.626 61.300 -0.524 0.000 1.343 193 I CB -0.673 36.988 38.000 -0.566 0.000 1.046 193 I HN 0.046 nan 8.210 nan 0.000 0.405 194 V N 0.676 120.454 119.914 -0.228 0.000 2.252 194 V HA -0.377 3.744 4.120 0.001 0.000 0.249 194 V C 2.549 178.585 176.094 -0.096 0.000 1.056 194 V CA 2.304 64.526 62.300 -0.131 0.000 1.022 194 V CB -0.819 31.022 31.823 0.030 0.000 0.641 194 V HN 0.459 nan 8.190 nan 0.000 0.445 195 K N -0.639 119.731 120.400 -0.050 0.000 2.074 195 K HA -0.304 4.016 4.320 0.001 0.000 0.209 195 K C 2.220 178.798 176.600 -0.038 0.000 1.048 195 K CA 2.287 58.565 56.287 -0.016 0.000 0.926 195 K CB -0.293 32.227 32.500 0.034 0.000 0.713 195 K HN 0.673 nan 8.250 nan 0.000 0.444 196 H N 0.394 119.355 119.070 -0.182 0.000 2.326 196 H HA -0.030 4.526 4.556 0.000 0.000 0.301 196 H C 1.907 177.127 175.328 -0.181 0.000 1.081 196 H CA 1.979 57.912 56.048 -0.191 0.000 1.334 196 H CB -0.174 29.399 29.762 -0.314 0.000 1.385 196 H HN 0.126 nan 8.280 nan 0.000 0.504 197 L N 0.086 121.132 121.223 -0.295 0.000 2.012 197 L HA -0.156 4.184 4.340 0.001 0.000 0.210 197 L C 2.021 178.776 176.870 -0.191 0.000 1.073 197 L CA 1.903 56.561 54.840 -0.303 0.000 0.748 197 L CB -0.329 41.453 42.059 -0.462 0.000 0.891 197 L HN 0.443 nan 8.230 nan 0.000 0.431 198 E N -0.400 119.727 120.200 -0.121 0.000 2.489 198 E HA 0.053 4.404 4.350 0.001 0.000 0.193 198 E C 1.057 177.624 176.600 -0.054 0.000 1.057 198 E CA 0.405 56.783 56.400 -0.037 0.000 0.866 198 E CB 0.209 29.929 29.700 0.033 0.000 0.916 198 E HN 0.537 nan 8.360 nan 0.000 0.500 199 G N 2.339 111.081 108.800 -0.098 0.000 2.356 199 G HA2 -0.300 3.661 3.960 0.001 0.000 0.296 199 G HA3 -0.300 3.661 3.960 0.001 0.000 0.296 199 G C 0.192 175.064 174.900 -0.047 0.000 1.022 199 G CA 0.185 45.236 45.100 -0.081 0.000 0.961 199 G HN 0.162 nan 8.290 nan 0.000 0.510 200 L N 0.425 121.627 121.223 -0.035 0.000 2.464 200 L HA 0.436 4.776 4.340 0.001 0.000 0.264 200 L C 1.566 178.406 176.870 -0.050 0.000 1.199 200 L CA -0.023 54.800 54.840 -0.028 0.000 0.818 200 L CB 0.752 42.805 42.059 -0.008 0.000 1.102 200 L HN 0.490 nan 8.230 nan 0.000 0.473 201 S N 0.148 115.811 115.700 -0.062 0.000 2.624 201 S HA 0.126 4.597 4.470 0.001 0.000 0.263 201 S C 0.742 175.239 174.600 -0.172 0.000 1.287 201 S CA -0.667 57.470 58.200 -0.106 0.000 0.990 201 S CB 1.090 64.239 63.200 -0.086 0.000 0.950 201 S HN 0.666 nan 8.310 nan 0.000 0.561 202 E N 1.154 121.165 120.200 -0.314 0.000 2.051 202 E HA -0.136 4.214 4.350 0.001 0.000 0.192 202 E C 2.605 179.041 176.600 -0.274 0.000 0.991 202 E CA 1.393 57.438 56.400 -0.590 0.000 0.799 202 E CB -0.835 28.285 29.700 -0.966 0.000 0.748 202 E HN 0.923 nan 8.360 nan 0.000 0.449 203 E N 1.528 121.627 120.200 -0.169 0.000 2.070 203 E HA -0.238 4.113 4.350 0.001 0.000 0.197 203 E C 2.051 178.632 176.600 -0.032 0.000 1.004 203 E CA 1.667 58.026 56.400 -0.068 0.000 0.805 203 E CB -0.944 28.726 29.700 -0.050 0.000 0.744 203 E HN 0.351 nan 8.360 nan 0.000 0.451 204 A N 0.172 122.968 122.820 -0.041 0.000 1.858 204 A HA 0.063 4.384 4.320 0.001 0.000 0.216 204 A C 2.477 180.071 177.584 0.016 0.000 1.190 204 A CA 1.771 53.802 52.037 -0.009 0.000 0.617 204 A CB -0.451 18.541 19.000 -0.014 0.000 0.827 204 A HN 0.585 nan 8.150 nan 0.000 0.443 205 I N -0.890 119.689 120.570 0.015 0.000 2.567 205 I HA -0.183 3.987 4.170 0.001 0.000 0.257 205 I C 1.997 178.175 176.117 0.102 0.000 1.184 205 I CA 1.242 62.582 61.300 0.066 0.000 1.451 205 I CB -0.199 37.862 38.000 0.101 0.000 1.089 205 I HN 0.203 nan 8.210 nan 0.000 0.441 206 M N -0.530 119.132 119.600 0.104 0.000 2.349 206 M HA -0.050 4.430 4.480 0.001 0.000 0.266 206 M C 1.998 178.349 176.300 0.086 0.000 1.076 206 M CA 1.151 56.525 55.300 0.122 0.000 1.126 206 M CB -0.988 31.692 32.600 0.135 0.000 1.392 206 M HN 0.232 nan 8.290 nan 0.000 0.440 207 E N 0.091 120.328 120.200 0.063 0.000 2.033 207 E HA -0.033 4.318 4.350 0.001 0.000 0.189 207 E C 0.670 177.303 176.600 0.055 0.000 0.979 207 E CA 0.127 56.558 56.400 0.051 0.000 0.802 207 E CB -0.353 29.369 29.700 0.037 0.000 0.763 207 E HN 0.257 nan 8.360 nan 0.000 0.449 208 L N 2.608 123.866 121.223 0.058 0.000 2.601 208 L HA -0.065 4.275 4.340 0.001 0.000 0.277 208 L C -0.744 176.165 176.870 0.065 0.000 1.219 208 L CA 0.710 55.588 54.840 0.063 0.000 0.915 208 L CB -0.112 41.989 42.059 0.070 0.000 1.160 208 L HN -0.117 nan 8.230 nan 0.000 0.494 209 N N 4.488 123.222 118.700 0.057 0.000 2.576 209 N HA 0.413 5.153 4.740 0.001 0.000 0.269 209 N C -1.189 174.345 175.510 0.041 0.000 1.058 209 N CA -0.435 52.644 53.050 0.048 0.000 0.860 209 N CB 0.948 39.457 38.487 0.036 0.000 1.249 209 N HN 0.545 nan 8.380 nan 0.000 0.525 210 L N 2.543 123.799 121.223 0.055 0.000 2.485 210 L HA 0.290 4.630 4.340 0.001 0.000 0.275 210 L C -1.727 175.149 176.870 0.010 0.000 1.207 210 L CA -1.356 53.525 54.840 0.068 0.000 0.855 210 L CB -0.005 42.103 42.059 0.082 0.000 1.114 210 L HN 0.250 nan 8.230 nan 0.000 0.485 211 P HA 0.108 nan 4.420 nan 0.000 0.272 211 P C -0.619 176.652 177.300 -0.049 0.000 1.223 211 P CA -0.422 62.625 63.100 -0.088 0.000 0.784 211 P CB 0.617 32.182 31.700 -0.224 0.000 0.923 212 T N -2.184 112.335 114.554 -0.058 0.000 2.907 212 T HA 0.498 4.848 4.350 0.001 0.000 0.284 212 T C 1.141 175.820 174.700 -0.035 0.000 1.004 212 T CA 0.001 62.066 62.100 -0.057 0.000 1.063 212 T CB 0.984 69.820 68.868 -0.053 0.000 0.992 212 T HN 0.768 nan 8.240 nan 0.000 0.483 213 G N 1.820 110.602 108.800 -0.030 0.000 2.196 213 G HA2 -0.244 3.716 3.960 0.001 0.000 0.268 213 G HA3 -0.244 3.716 3.960 0.001 0.000 0.268 213 G C 0.110 175.009 174.900 -0.002 0.000 0.975 213 G CA 0.418 45.510 45.100 -0.013 0.000 0.648 213 G HN 0.923 nan 8.290 nan 0.000 0.538 214 I N 1.778 122.353 120.570 0.009 0.000 2.336 214 I HA 0.309 4.479 4.170 0.001 0.000 0.292 214 I C -2.163 174.004 176.117 0.084 0.000 0.991 214 I CA -2.490 58.837 61.300 0.045 0.000 1.227 214 I CB 1.791 39.814 38.000 0.039 0.000 1.366 214 I HN -0.188 nan 8.210 nan 0.000 0.466 215 P HA 0.144 nan 4.420 nan 0.000 0.266 215 P C -0.656 176.668 177.300 0.040 0.000 1.215 215 P CA 0.314 63.422 63.100 0.014 0.000 0.763 215 P CB 0.254 31.919 31.700 -0.059 0.000 0.806 216 I N 4.054 124.639 120.570 0.025 0.000 2.312 216 I HA 0.197 4.367 4.170 0.001 0.000 0.290 216 I C -0.090 175.969 176.117 -0.098 0.000 1.008 216 I CA -0.821 60.431 61.300 -0.079 0.000 1.226 216 I CB 1.275 39.277 38.000 0.003 0.000 1.371 216 I HN -0.016 nan 8.210 nan 0.000 0.468 217 V N 7.239 127.023 119.914 -0.217 0.000 2.394 217 V HA 0.337 4.458 4.120 0.001 0.000 0.282 217 V C -0.683 175.314 176.094 -0.160 0.000 1.031 217 V CA -0.602 61.650 62.300 -0.080 0.000 0.881 217 V CB 1.130 32.939 31.823 -0.024 0.000 0.982 217 V HN 0.425 nan 8.190 nan 0.000 0.451 218 Y N 2.079 122.408 120.300 0.048 0.000 2.429 218 Y HA 0.499 5.049 4.550 0.001 0.000 0.342 218 Y C 0.403 176.364 175.900 0.100 0.000 1.004 218 Y CA -0.622 57.508 58.100 0.050 0.000 1.075 218 Y CB 2.128 40.629 38.460 0.067 0.000 1.214 218 Y HN 0.586 nan 8.280 nan 0.000 0.455 219 E N 4.462 124.810 120.200 0.247 0.000 2.145 219 E HA 0.422 4.772 4.350 0.001 0.000 0.262 219 E C -1.356 175.363 176.600 0.199 0.000 0.883 219 E CA -0.400 56.112 56.400 0.187 0.000 0.748 219 E CB 1.229 30.990 29.700 0.102 0.000 1.140 219 E HN 0.465 nan 8.360 nan 0.000 0.417 220 L N 2.574 123.934 121.223 0.229 0.000 2.331 220 L HA 0.414 4.754 4.340 0.001 0.000 0.275 220 L C 0.279 177.247 176.870 0.164 0.000 1.022 220 L CA -1.105 53.871 54.840 0.227 0.000 0.812 220 L CB 0.944 43.186 42.059 0.306 0.000 1.257 220 L HN 0.526 nan 8.230 nan 0.000 0.435 221 D N 0.638 121.111 120.400 0.121 0.000 2.478 221 D HA 0.249 4.890 4.640 0.001 0.000 0.269 221 D C 0.989 177.331 176.300 0.070 0.000 1.232 221 D CA -0.259 53.759 54.000 0.030 0.000 1.059 221 D CB 0.563 41.380 40.800 0.028 0.000 1.104 221 D HN 0.435 nan 8.370 nan 0.000 0.566 222 K N -1.571 118.823 120.400 -0.011 0.000 2.442 222 K HA -0.059 4.262 4.320 0.001 0.000 0.199 222 K C 1.523 178.227 176.600 0.174 0.000 1.044 222 K CA 1.869 58.196 56.287 0.067 0.000 0.941 222 K CB -1.826 30.674 32.500 0.001 0.000 0.759 222 K HN 0.715 nan 8.250 nan 0.000 0.472 223 N N -0.098 118.684 118.700 0.135 0.000 2.282 223 N HA 0.452 5.193 4.740 0.001 0.000 0.240 223 N C 0.788 176.372 175.510 0.124 0.000 1.182 223 N CA 0.181 53.298 53.050 0.112 0.000 0.874 223 N CB -0.336 38.190 38.487 0.065 0.000 1.126 223 N HN 0.437 nan 8.380 nan 0.000 0.516 224 L N -2.509 118.827 121.223 0.187 0.000 4.001 224 L HA -0.225 4.115 4.340 0.001 0.000 0.413 224 L C 0.701 177.649 176.870 0.130 0.000 1.185 224 L CA 0.998 55.949 54.840 0.186 0.000 0.963 224 L CB -2.516 39.642 42.059 0.165 0.000 1.976 224 L HN 0.679 nan 8.230 nan 0.000 0.939 225 K N 0.247 120.706 120.400 0.099 0.000 2.185 225 K HA 0.694 5.015 4.320 0.001 0.000 0.269 225 K C -2.493 174.157 176.600 0.082 0.000 0.987 225 K CA -1.680 54.640 56.287 0.055 0.000 0.865 225 K CB 0.496 33.015 32.500 0.032 0.000 1.090 225 K HN -0.123 nan 8.250 nan 0.000 0.450 226 P HA 0.036 nan 4.420 nan 0.000 0.261 226 P C 0.818 178.180 177.300 0.103 0.000 1.203 226 P CA -0.127 63.065 63.100 0.154 0.000 0.767 226 P CB 0.146 31.987 31.700 0.236 0.000 0.785 227 I N 2.215 122.840 120.570 0.091 0.000 3.176 227 I HA 0.035 4.206 4.170 0.001 0.000 0.275 227 I C 0.463 176.604 176.117 0.040 0.000 1.298 227 I CA 0.670 62.002 61.300 0.053 0.000 1.445 227 I CB -0.477 37.547 38.000 0.038 0.000 1.075 227 I HN 0.243 nan 8.210 nan 0.000 0.482 228 K N 1.011 121.440 120.400 0.048 0.000 2.660 228 K HA 0.460 4.781 4.320 0.001 0.000 0.285 228 K C -3.098 173.499 176.600 -0.006 0.000 0.997 228 K CA -1.295 55.002 56.287 0.016 0.000 0.861 228 K CB 0.557 33.056 32.500 -0.002 0.000 1.469 228 K HN -0.242 nan 8.250 nan 0.000 0.395 229 P HA -0.059 nan 4.420 nan 0.000 0.269 229 P C -0.001 177.145 177.300 -0.257 0.000 1.211 229 P CA -0.000 63.045 63.100 -0.091 0.000 0.781 229 P CB 0.245 31.910 31.700 -0.060 0.000 0.877 230 M N 0.111 119.432 119.600 -0.464 0.000 2.249 230 M HA 0.172 4.652 4.480 0.001 0.000 0.340 230 M C -0.067 175.784 176.300 -0.747 0.000 1.166 230 M CA 0.598 55.382 55.300 -0.859 0.000 1.115 230 M CB 0.036 32.001 32.600 -1.058 0.000 1.606 230 M HN 0.263 nan 8.290 nan 0.000 0.448 231 Q N 1.574 120.933 119.800 -0.735 0.000 2.351 231 Q HA 0.689 5.029 4.340 0.001 0.000 0.273 231 Q C -1.760 173.760 176.000 -0.800 0.000 1.077 231 Q CA -0.684 54.748 55.803 -0.619 0.000 0.843 231 Q CB 2.440 31.029 28.738 -0.248 0.000 1.367 231 Q HN 0.731 nan 8.270 nan 0.000 0.449 232 F N 0.832 120.746 119.950 -0.061 0.000 2.495 232 F HA 0.475 5.002 4.527 0.001 0.000 0.327 232 F C -0.497 175.281 175.800 -0.037 0.000 1.103 232 F CA -0.824 57.143 58.000 -0.054 0.000 0.949 232 F CB 0.983 39.956 39.000 -0.045 0.000 1.142 232 F HN 0.168 nan 8.300 nan 0.000 0.457 233 L N 2.413 123.700 121.223 0.106 0.000 2.343 233 L HA 0.945 5.286 4.340 0.001 0.000 0.275 233 L C 0.410 177.318 176.870 0.064 0.000 1.056 233 L CA -0.438 54.433 54.840 0.052 0.000 0.804 233 L CB 1.527 43.560 42.059 -0.042 0.000 1.203 233 L HN 0.902 nan 8.230 nan 0.000 0.440 234 G N 1.284 110.118 108.800 0.056 0.000 2.369 234 G HA2 0.118 4.078 3.960 0.001 0.000 0.307 234 G HA3 0.118 4.078 3.960 0.001 0.000 0.307 234 G C -1.969 172.957 174.900 0.043 0.000 1.327 234 G CA -0.815 44.312 45.100 0.045 0.000 0.963 234 G HN 0.692 nan 8.290 nan 0.000 0.590 235 D N -0.053 120.367 120.400 0.033 0.000 2.358 235 D HA 0.442 5.083 4.640 0.001 0.000 0.244 235 D C 1.352 177.666 176.300 0.024 0.000 1.163 235 D CA -0.101 53.917 54.000 0.029 0.000 0.945 235 D CB 0.799 41.614 40.800 0.024 0.000 1.152 235 D HN 0.432 nan 8.370 nan 0.000 0.451 236 E N 0.820 121.034 120.200 0.022 0.000 2.239 236 E HA -0.420 3.930 4.350 0.001 0.000 0.240 236 E C 2.124 178.729 176.600 0.008 0.000 1.079 236 E CA 2.925 59.336 56.400 0.017 0.000 0.991 236 E CB -1.131 28.578 29.700 0.015 0.000 0.863 236 E HN 0.794 nan 8.360 nan 0.000 0.491 237 E N 0.833 121.035 120.200 0.004 0.000 2.055 237 E HA -0.269 4.082 4.350 0.001 0.000 0.209 237 E C 2.183 178.773 176.600 -0.017 0.000 1.036 237 E CA 2.658 59.055 56.400 -0.005 0.000 0.849 237 E CB -1.597 28.101 29.700 -0.003 0.000 0.767 237 E HN 0.497 nan 8.360 nan 0.000 0.461 238 T N 0.134 114.679 114.554 -0.015 0.000 2.701 238 T HA -0.084 4.266 4.350 0.001 0.000 0.263 238 T C 2.117 176.785 174.700 -0.053 0.000 1.040 238 T CA 1.616 63.696 62.100 -0.034 0.000 1.147 238 T CB -0.755 68.102 68.868 -0.019 0.000 0.865 238 T HN 0.383 nan 8.240 nan 0.000 0.426 239 V N 1.514 121.421 119.914 -0.010 0.000 3.284 239 V HA -0.124 3.997 4.120 0.001 0.000 0.273 239 V C 1.915 178.006 176.094 -0.005 0.000 1.178 239 V CA 1.573 63.886 62.300 0.022 0.000 1.177 239 V CB -0.697 31.170 31.823 0.073 0.000 0.793 239 V HN 0.394 nan 8.190 nan 0.000 0.536 240 R N -0.987 119.490 120.500 -0.039 0.000 2.342 240 R HA 0.185 4.525 4.340 0.001 0.000 0.204 240 R C 2.388 178.638 176.300 -0.082 0.000 0.882 240 R CA 0.708 56.784 56.100 -0.040 0.000 1.041 240 R CB -0.152 30.141 30.300 -0.013 0.000 1.188 240 R HN 0.451 nan 8.270 nan 0.000 0.598 241 K N 1.236 121.578 120.400 -0.096 0.000 2.097 241 K HA 0.028 4.348 4.320 0.001 0.000 0.206 241 K C 1.939 178.432 176.600 -0.178 0.000 1.049 241 K CA 1.580 57.804 56.287 -0.104 0.000 0.933 241 K CB -0.688 31.758 32.500 -0.090 0.000 0.717 241 K HN 0.272 nan 8.250 nan 0.000 0.442 242 A N 0.143 122.787 122.820 -0.294 0.000 1.929 242 A HA 0.102 4.422 4.320 0.001 0.000 0.216 242 A C 2.103 179.372 177.584 -0.525 0.000 1.176 242 A CA 1.344 53.019 52.037 -0.603 0.000 0.628 242 A CB -0.089 18.267 19.000 -1.073 0.000 0.816 242 A HN 0.422 nan 8.150 nan 0.000 0.444 243 M N 0.468 119.918 119.600 -0.250 0.000 2.793 243 M HA 0.033 4.513 4.480 0.001 0.000 0.215 243 M C 0.144 176.428 176.300 -0.025 0.000 1.087 243 M CA 0.697 55.982 55.300 -0.026 0.000 1.033 243 M CB -1.092 31.534 32.600 0.044 0.000 1.760 243 M HN 0.286 nan 8.290 nan 0.000 0.514 244 E N 0.226 120.379 120.200 -0.078 0.000 2.427 244 E HA 0.372 4.722 4.350 0.001 0.000 0.259 244 E C 0.215 176.800 176.600 -0.025 0.000 1.267 244 E CA -0.123 56.251 56.400 -0.043 0.000 1.425 244 E CB -0.043 29.623 29.700 -0.056 0.000 1.482 244 E HN 0.246 nan 8.360 nan 0.000 0.460 245 A N 1.457 124.283 122.820 0.011 0.000 2.630 245 A HA 0.599 4.919 4.320 0.001 0.000 0.290 245 A C 0.486 178.088 177.584 0.031 0.000 1.267 245 A CA 0.342 52.399 52.037 0.033 0.000 0.950 245 A CB -0.226 18.823 19.000 0.082 0.000 1.144 245 A HN 0.345 nan 8.150 nan 0.000 0.527 246 V N 0.000 119.925 119.914 0.019 0.000 2.409 246 V HA 0.000 4.120 4.120 0.001 0.000 0.244 246 V CA 0.000 62.310 62.300 0.017 0.000 1.235 246 V CB 0.000 31.833 31.823 0.017 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556