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 1gsu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVTLGYWDIR GLAHAIRLLL EYTETPYQER RYKAGPAPDF DPSDWTNEKE DATA SEQUENCE KLGLDFPNLP YLIDGDVKLT QSNAILRYIA RKHNMCGETE VEKQRVDVLE DATA SEQUENCE NHLMDLRMAF ARLCYSPDFE KLKPAYLEQL PGKLRQLSRF LGSRSWFVGD DATA SEQUENCE KLTFVDFLAY DVLDQQRMFV PDCPELQGNL SQFLQRFEAL EKISAYMRSG DATA SEQUENCE RFMKAPIFWY TALWNNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.154 176.094 0.101 0.000 1.182 1 V CA 0.000 62.348 62.300 0.079 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 V N 1.003 120.998 119.914 0.135 0.000 2.686 2 V HA 0.889 5.011 4.120 0.002 0.000 0.295 2 V C 0.271 176.464 176.094 0.166 0.000 1.057 2 V CA -0.031 62.354 62.300 0.142 0.000 1.012 2 V CB 1.648 33.558 31.823 0.145 0.000 1.006 2 V HN 1.101 nan 8.190 nan 0.000 0.477 3 T N 5.001 119.652 114.554 0.162 0.000 2.770 3 T HA 0.573 4.925 4.350 0.002 0.000 0.283 3 T C -0.935 173.864 174.700 0.165 0.000 0.988 3 T CA -0.515 61.692 62.100 0.179 0.000 0.957 3 T CB 0.831 69.813 68.868 0.190 0.000 0.930 3 T HN 0.945 nan 8.240 nan 0.000 0.443 4 L N 5.724 127.009 121.223 0.104 0.000 2.272 4 L HA 0.845 5.187 4.340 0.002 0.000 0.289 4 L C 0.207 176.955 176.870 -0.203 0.000 1.032 4 L CA 0.050 54.865 54.840 -0.041 0.000 0.810 4 L CB 0.927 43.002 42.059 0.027 0.000 1.205 4 L HN 0.778 nan 8.230 nan 0.000 0.422 5 G N 3.417 111.789 108.800 -0.712 0.000 2.420 5 G HA2 0.601 4.562 3.960 0.002 0.000 0.331 5 G HA3 0.601 4.562 3.960 0.002 0.000 0.331 5 G C -1.998 172.647 174.900 -0.426 0.000 1.168 5 G CA -0.266 44.382 45.100 -0.754 0.000 0.936 5 G HN 0.649 nan 8.290 nan 0.000 0.479 6 Y N -0.490 119.625 120.300 -0.308 0.000 2.889 6 Y HA 0.321 4.872 4.550 0.002 0.000 0.379 6 Y C -1.302 174.513 175.900 -0.142 0.000 1.179 6 Y CA -1.840 56.041 58.100 -0.364 0.000 1.178 6 Y CB 0.420 38.767 38.460 -0.188 0.000 1.460 6 Y HN 0.717 nan 8.280 nan 0.000 0.472 7 W N 2.523 123.369 121.300 -0.757 0.000 2.112 7 W HA 0.210 4.870 4.660 0.001 0.000 0.349 7 W C 0.564 177.087 176.519 0.006 0.000 1.289 7 W CA 0.107 57.294 57.345 -0.262 0.000 1.256 7 W CB 0.341 29.614 29.460 -0.312 0.000 1.148 7 W HN 0.426 nan 8.180 nan 0.000 0.590 8 D N 3.153 123.802 120.400 0.416 0.000 2.801 8 D HA 0.145 4.787 4.640 0.002 0.000 0.232 8 D C -0.430 176.011 176.300 0.235 0.000 1.128 8 D CA 0.192 54.359 54.000 0.277 0.000 1.003 8 D CB -0.865 40.071 40.800 0.227 0.000 1.110 8 D HN 0.343 nan 8.370 nan 0.000 0.477 9 I N -3.350 117.369 120.570 0.248 0.000 3.334 9 I HA 0.419 4.590 4.170 0.002 0.000 0.316 9 I C 0.948 177.189 176.117 0.207 0.000 1.251 9 I CA -1.149 60.240 61.300 0.148 0.000 0.929 9 I CB 2.000 40.045 38.000 0.076 0.000 1.317 9 I HN -0.269 nan 8.210 nan 0.000 0.479 10 R N 1.421 121.973 120.500 0.086 0.000 2.055 10 R HA 0.138 4.480 4.340 0.002 0.000 0.228 10 R C 1.338 177.735 176.300 0.161 0.000 1.143 10 R CA 1.725 57.866 56.100 0.068 0.000 0.945 10 R CB -0.803 29.398 30.300 -0.166 0.000 0.841 10 R HN 1.099 nan 8.270 nan 0.000 0.429 11 G N 1.152 110.032 108.800 0.132 0.000 2.596 11 G HA2 -0.363 3.599 3.960 0.002 0.000 0.334 11 G HA3 -0.363 3.599 3.960 0.002 0.000 0.334 11 G C 0.699 175.643 174.900 0.073 0.000 1.351 11 G CA 0.568 45.794 45.100 0.209 0.000 0.965 11 G HN 0.399 nan 8.290 nan 0.000 0.533 12 L N 1.167 122.396 121.223 0.011 0.000 2.551 12 L HA 0.220 4.561 4.340 0.002 0.000 0.228 12 L C 2.908 179.589 176.870 -0.314 0.000 1.153 12 L CA 1.059 55.816 54.840 -0.138 0.000 0.851 12 L CB -0.332 41.669 42.059 -0.096 0.000 0.959 12 L HN 0.673 nan 8.230 nan 0.000 0.451 13 A N -2.164 120.351 122.820 -0.508 0.000 2.275 13 A HA -0.089 4.232 4.320 0.002 0.000 0.212 13 A C 1.664 179.239 177.584 -0.014 0.000 1.201 13 A CA 0.053 51.878 52.037 -0.354 0.000 0.843 13 A CB -0.407 18.290 19.000 -0.505 0.000 0.873 13 A HN 0.365 nan 8.150 nan 0.000 0.492 14 H N 0.781 119.838 119.070 -0.021 0.000 2.290 14 H HA -0.078 4.479 4.556 0.002 0.000 0.298 14 H C 2.282 177.722 175.328 0.187 0.000 1.087 14 H CA 2.192 58.307 56.048 0.111 0.000 1.291 14 H CB -0.161 29.672 29.762 0.118 0.000 1.369 14 H HN 0.404 nan 8.280 nan 0.000 0.492 15 A N 0.389 123.325 122.820 0.194 0.000 1.940 15 A HA -0.160 4.162 4.320 0.002 0.000 0.219 15 A C 2.598 180.265 177.584 0.137 0.000 1.176 15 A CA 1.862 54.027 52.037 0.214 0.000 0.631 15 A CB -0.891 18.242 19.000 0.221 0.000 0.814 15 A HN 0.503 nan 8.150 nan 0.000 0.446 16 I N -1.030 119.556 120.570 0.027 0.000 2.163 16 I HA -0.267 3.905 4.170 0.002 0.000 0.240 16 I C 2.746 178.785 176.117 -0.131 0.000 1.081 16 I CA 1.496 62.755 61.300 -0.069 0.000 1.353 16 I CB -0.417 37.520 38.000 -0.105 0.000 1.054 16 I HN 0.260 nan 8.210 nan 0.000 0.407 17 R N 0.677 121.129 120.500 -0.080 0.000 2.105 17 R HA -0.142 4.200 4.340 0.002 0.000 0.239 17 R C 2.329 178.555 176.300 -0.123 0.000 1.135 17 R CA 1.312 57.351 56.100 -0.101 0.000 0.967 17 R CB -0.470 29.918 30.300 0.147 0.000 0.861 17 R HN 0.345 nan 8.270 nan 0.000 0.442 18 L N 0.406 121.659 121.223 0.050 0.000 2.056 18 L HA -0.145 4.197 4.340 0.002 0.000 0.207 18 L C 2.476 179.436 176.870 0.151 0.000 1.078 18 L CA 0.934 55.888 54.840 0.189 0.000 0.749 18 L CB -0.335 41.991 42.059 0.444 0.000 0.901 18 L HN 0.223 nan 8.230 nan 0.000 0.433 19 L N -0.388 120.808 121.223 -0.045 0.000 2.046 19 L HA -0.226 4.116 4.340 0.002 0.000 0.208 19 L C 2.493 179.194 176.870 -0.282 0.000 1.077 19 L CA 1.432 56.011 54.840 -0.436 0.000 0.747 19 L CB -0.099 41.672 42.059 -0.479 0.000 0.896 19 L HN 0.288 nan 8.230 nan 0.000 0.432 20 L N -0.734 120.309 121.223 -0.300 0.000 2.046 20 L HA -0.214 4.128 4.340 0.002 0.000 0.208 20 L C 2.705 179.417 176.870 -0.263 0.000 1.077 20 L CA 1.110 55.733 54.840 -0.361 0.000 0.747 20 L CB -0.530 41.087 42.059 -0.737 0.000 0.896 20 L HN 0.238 nan 8.230 nan 0.000 0.432 21 E N -0.496 119.544 120.200 -0.267 0.000 2.051 21 E HA -0.270 4.081 4.350 0.002 0.000 0.192 21 E C 2.048 178.561 176.600 -0.144 0.000 0.991 21 E CA 1.577 57.837 56.400 -0.233 0.000 0.799 21 E CB -0.443 28.897 29.700 -0.600 0.000 0.748 21 E HN 0.478 nan 8.360 nan 0.000 0.449 22 Y N 2.223 122.411 120.300 -0.188 0.000 2.145 22 Y HA -0.215 4.337 4.550 0.002 0.000 0.286 22 Y C 2.454 178.219 175.900 -0.225 0.000 1.145 22 Y CA 2.418 60.427 58.100 -0.151 0.000 1.148 22 Y CB -0.489 37.955 38.460 -0.026 0.000 0.981 22 Y HN 0.072 nan 8.280 nan 0.000 0.507 23 T N -2.174 112.181 114.554 -0.332 0.000 3.072 23 T HA -0.062 4.289 4.350 0.002 0.000 0.266 23 T C 0.700 175.159 174.700 -0.402 0.000 1.127 23 T CA 0.889 62.663 62.100 -0.544 0.000 1.107 23 T CB -0.427 68.043 68.868 -0.663 0.000 0.910 23 T HN 0.552 nan 8.240 nan 0.000 0.513 24 E N 0.533 120.577 120.200 -0.259 0.000 2.694 24 E HA -0.136 4.216 4.350 0.002 0.000 0.272 24 E C -0.837 175.720 176.600 -0.071 0.000 1.040 24 E CA 0.411 56.722 56.400 -0.149 0.000 0.809 24 E CB -2.168 27.434 29.700 -0.162 0.000 1.389 24 E HN 0.542 nan 8.360 nan 0.000 0.413 25 T N 1.633 116.154 114.554 -0.055 0.000 2.851 25 T HA 0.301 4.652 4.350 0.002 0.000 0.298 25 T C -2.154 172.618 174.700 0.119 0.000 0.977 25 T CA -0.941 61.173 62.100 0.023 0.000 1.126 25 T CB 0.905 69.776 68.868 0.004 0.000 0.916 25 T HN -0.062 nan 8.240 nan 0.000 0.529 26 P HA 0.308 nan 4.420 nan 0.000 0.276 26 P C -1.110 176.326 177.300 0.225 0.000 1.243 26 P CA -0.274 62.904 63.100 0.130 0.000 0.768 26 P CB 0.240 31.979 31.700 0.065 0.000 0.856 27 Y N 0.438 120.738 120.300 0.001 0.000 2.715 27 Y HA 0.753 5.306 4.550 0.005 0.000 0.331 27 Y C -1.099 174.812 175.900 0.018 0.000 1.197 27 Y CA -1.326 56.782 58.100 0.013 0.000 1.079 27 Y CB 1.192 39.657 38.460 0.008 0.000 1.298 27 Y HN 0.290 nan 8.280 nan 0.000 0.477 28 Q N 0.298 120.143 119.800 0.075 0.000 2.456 28 Q HA 0.462 4.804 4.340 0.002 0.000 0.284 28 Q C -1.852 174.197 176.000 0.080 0.000 1.061 28 Q CA -0.981 54.807 55.803 -0.024 0.000 0.799 28 Q CB 3.060 31.816 28.738 0.030 0.000 1.445 28 Q HN 0.816 nan 8.270 nan 0.000 0.411 29 E N 1.556 121.772 120.200 0.026 0.000 2.248 29 E HA 0.368 4.719 4.350 0.002 0.000 0.267 29 E C -1.052 175.549 176.600 0.002 0.000 0.877 29 E CA -0.881 55.555 56.400 0.059 0.000 0.759 29 E CB 1.868 31.622 29.700 0.091 0.000 1.182 29 E HN 0.081 nan 8.360 nan 0.000 0.418 30 R N 3.360 123.840 120.500 -0.033 0.000 2.346 30 R HA 0.201 4.542 4.340 0.002 0.000 0.309 30 R C -0.886 175.264 176.300 -0.250 0.000 1.119 30 R CA -0.616 55.397 56.100 -0.146 0.000 1.112 30 R CB -0.013 30.233 30.300 -0.090 0.000 1.132 30 R HN 0.428 nan 8.270 nan 0.000 0.538 31 R N 3.561 123.960 120.500 -0.167 0.000 2.298 31 R HA 0.161 4.503 4.340 0.002 0.000 0.310 31 R C -0.469 175.736 176.300 -0.159 0.000 1.068 31 R CA -0.260 55.803 56.100 -0.060 0.000 0.957 31 R CB 0.344 30.669 30.300 0.042 0.000 1.003 31 R HN 0.305 nan 8.270 nan 0.000 0.454 32 Y N 1.551 121.865 120.300 0.024 0.000 2.323 32 Y HA 0.289 4.842 4.550 0.005 0.000 0.331 32 Y C 0.629 176.763 175.900 0.389 0.000 1.092 32 Y CA -0.261 57.907 58.100 0.112 0.000 1.150 32 Y CB 1.398 39.730 38.460 -0.214 0.000 1.200 32 Y HN 0.219 nan 8.280 nan 0.000 0.472 33 K N 1.964 122.653 120.400 0.482 0.000 2.164 33 K HA 0.794 5.115 4.320 0.002 0.000 0.258 33 K C -0.755 176.135 176.600 0.484 0.000 0.951 33 K CA -0.933 55.611 56.287 0.429 0.000 0.844 33 K CB 1.714 34.348 32.500 0.223 0.000 1.099 33 K HN 0.694 nan 8.250 nan 0.000 0.435 34 A N 1.522 124.570 122.820 0.380 0.000 2.304 34 A HA 0.606 4.927 4.320 0.002 0.000 0.301 34 A C 0.423 178.079 177.584 0.121 0.000 1.132 34 A CA -0.336 51.883 52.037 0.304 0.000 0.819 34 A CB 0.597 19.718 19.000 0.200 0.000 1.094 34 A HN 0.786 nan 8.150 nan 0.000 0.492 35 G N 1.229 110.143 108.800 0.190 0.000 2.712 35 G HA2 0.438 4.399 3.960 0.002 0.000 0.258 35 G HA3 0.438 4.399 3.960 0.002 0.000 0.258 35 G C -2.104 172.858 174.900 0.103 0.000 1.241 35 G CA -0.773 44.407 45.100 0.134 0.000 0.923 35 G HN 0.635 nan 8.290 nan 0.000 0.548 36 P HA 0.299 nan 4.420 nan 0.000 0.271 36 P C -0.103 177.251 177.300 0.090 0.000 1.233 36 P CA -0.084 63.045 63.100 0.049 0.000 0.789 36 P CB 0.608 32.316 31.700 0.013 0.000 0.951 37 A N 2.404 125.267 122.820 0.072 0.000 2.386 37 A HA 0.348 4.669 4.320 0.002 0.000 0.248 37 A C -1.150 176.310 177.584 -0.207 0.000 1.082 37 A CA -0.884 51.091 52.037 -0.104 0.000 0.789 37 A CB -0.783 18.238 19.000 0.036 0.000 1.025 37 A HN 0.496 nan 8.150 nan 0.000 0.490 38 P HA 0.035 nan 4.420 nan 0.000 0.261 38 P C 0.161 176.883 177.300 -0.963 0.000 1.268 38 P CA 0.162 62.784 63.100 -0.797 0.000 0.833 38 P CB 0.253 31.680 31.700 -0.454 0.000 1.231 39 D N 1.176 121.318 120.400 -0.430 0.000 2.160 39 D HA -0.206 4.436 4.640 0.002 0.000 0.189 39 D C 0.445 176.725 176.300 -0.034 0.000 1.003 39 D CA 1.148 55.039 54.000 -0.182 0.000 0.846 39 D CB -0.548 40.225 40.800 -0.045 0.000 0.949 39 D HN 0.102 nan 8.370 nan 0.000 0.446 40 F N 0.583 120.545 119.950 0.021 0.000 3.100 40 F HA -0.203 4.326 4.527 0.002 0.000 0.283 40 F C 0.208 176.114 175.800 0.177 0.000 0.900 40 F CA 0.018 58.059 58.000 0.069 0.000 1.010 40 F CB -2.931 36.148 39.000 0.132 0.000 1.029 40 F HN 0.027 nan 8.300 nan 0.000 0.637 41 D N 3.135 123.710 120.400 0.293 0.000 2.502 41 D HA 0.078 4.719 4.640 0.002 0.000 0.249 41 D C -1.487 174.999 176.300 0.311 0.000 1.188 41 D CA -0.727 53.419 54.000 0.244 0.000 0.890 41 D CB 0.652 41.552 40.800 0.167 0.000 1.140 41 D HN 0.112 nan 8.370 nan 0.000 0.505 42 P HA 0.050 nan 4.420 nan 0.000 0.227 42 P C 0.248 177.810 177.300 0.437 0.000 1.801 42 P CA -0.239 63.144 63.100 0.472 0.000 0.971 42 P CB 0.025 32.002 31.700 0.463 0.000 1.653 43 S N -1.581 114.303 115.700 0.306 0.000 2.474 43 S HA -0.144 4.327 4.470 0.002 0.000 0.235 43 S C 1.625 176.383 174.600 0.263 0.000 0.997 43 S CA 0.818 59.154 58.200 0.227 0.000 0.949 43 S CB -0.806 62.485 63.200 0.153 0.000 0.766 43 S HN 0.072 nan 8.310 nan 0.000 0.517 44 D N 0.937 121.557 120.400 0.367 0.000 2.178 44 D HA -0.138 4.504 4.640 0.002 0.000 0.201 44 D C 1.400 178.034 176.300 0.558 0.000 0.980 44 D CA 1.196 55.444 54.000 0.413 0.000 0.842 44 D CB -0.317 40.758 40.800 0.458 0.000 0.948 44 D HN 0.724 nan 8.370 nan 0.000 0.472 45 W N 0.603 122.038 121.300 0.225 0.000 2.560 45 W HA -0.141 4.520 4.660 0.001 0.000 0.303 45 W C 1.947 178.412 176.519 -0.089 0.000 1.151 45 W CA 1.530 58.775 57.345 -0.167 0.000 1.426 45 W CB -0.526 28.607 29.460 -0.545 0.000 1.135 45 W HN 0.030 nan 8.180 nan 0.000 0.522 46 T N -0.848 113.589 114.554 -0.195 0.000 2.849 46 T HA -0.268 4.084 4.350 0.002 0.000 0.270 46 T C 1.377 175.921 174.700 -0.261 0.000 1.066 46 T CA 1.826 63.695 62.100 -0.385 0.000 1.130 46 T CB -1.083 67.704 68.868 -0.134 0.000 0.864 46 T HN 0.322 nan 8.240 nan 0.000 0.481 47 N N 1.039 119.689 118.700 -0.083 0.000 2.069 47 N HA -0.114 4.628 4.740 0.002 0.000 0.191 47 N C 2.106 177.568 175.510 -0.080 0.000 1.031 47 N CA 1.571 54.600 53.050 -0.035 0.000 0.852 47 N CB -0.100 38.423 38.487 0.059 0.000 1.018 47 N HN 0.607 nan 8.380 nan 0.000 0.423 48 E N 0.726 120.883 120.200 -0.072 0.000 2.250 48 E HA -0.072 4.279 4.350 0.002 0.000 0.192 48 E C 1.684 178.104 176.600 -0.300 0.000 0.986 48 E CA 0.040 56.398 56.400 -0.071 0.000 0.849 48 E CB 0.196 30.003 29.700 0.178 0.000 0.797 48 E HN 0.232 nan 8.360 nan 0.000 0.482 49 K N 1.322 121.295 120.400 -0.712 0.000 2.081 49 K HA -0.256 4.065 4.320 0.002 0.000 0.222 49 K C 1.223 177.508 176.600 -0.525 0.000 1.055 49 K CA 1.951 57.596 56.287 -1.071 0.000 0.954 49 K CB 0.041 31.788 32.500 -1.255 0.000 0.732 49 K HN 0.001 nan 8.250 nan 0.000 0.458 50 E N -0.160 119.834 120.200 -0.344 0.000 2.444 50 E HA -0.034 4.317 4.350 0.002 0.000 0.191 50 E C 0.845 177.347 176.600 -0.163 0.000 1.041 50 E CA 0.379 56.649 56.400 -0.218 0.000 0.883 50 E CB 0.699 30.298 29.700 -0.169 0.000 1.024 50 E HN 0.554 nan 8.360 nan 0.000 0.470 51 K N 0.254 120.557 120.400 -0.162 0.000 2.358 51 K HA 0.201 4.523 4.320 0.002 0.000 0.200 51 K C 1.330 177.868 176.600 -0.103 0.000 1.030 51 K CA 0.034 56.255 56.287 -0.109 0.000 1.097 51 K CB 0.166 32.619 32.500 -0.078 0.000 0.862 51 K HN -0.018 nan 8.250 nan 0.000 0.534 52 L N 0.488 121.629 121.223 -0.138 0.000 2.529 52 L HA 0.268 4.610 4.340 0.002 0.000 0.223 52 L C 0.946 177.731 176.870 -0.142 0.000 1.113 52 L CA 0.554 55.304 54.840 -0.151 0.000 0.861 52 L CB 0.148 42.059 42.059 -0.248 0.000 1.012 52 L HN 0.587 nan 8.230 nan 0.000 0.461 53 G N 0.917 109.639 108.800 -0.130 0.000 2.149 53 G HA2 -0.258 3.703 3.960 0.002 0.000 0.235 53 G HA3 -0.258 3.703 3.960 0.002 0.000 0.235 53 G C -0.015 174.806 174.900 -0.132 0.000 1.018 53 G CA -0.243 44.787 45.100 -0.118 0.000 0.728 53 G HN 0.183 nan 8.290 nan 0.000 0.508 54 L N 0.140 121.276 121.223 -0.144 0.000 2.334 54 L HA 0.396 4.737 4.340 0.002 0.000 0.277 54 L C 1.327 178.095 176.870 -0.169 0.000 1.075 54 L CA -0.985 53.775 54.840 -0.132 0.000 0.804 54 L CB 0.832 42.833 42.059 -0.097 0.000 1.174 54 L HN -0.013 nan 8.230 nan 0.000 0.438 55 D N 1.779 122.037 120.400 -0.237 0.000 2.097 55 D HA -0.090 4.551 4.640 0.002 0.000 0.197 55 D C -0.043 175.865 176.300 -0.654 0.000 0.984 55 D CA 1.918 55.620 54.000 -0.498 0.000 0.826 55 D CB 0.152 40.558 40.800 -0.656 0.000 0.973 55 D HN 0.186 nan 8.370 nan 0.000 0.460 56 F N 0.398 120.344 119.950 -0.006 0.000 2.564 56 F HA 0.334 4.862 4.527 0.002 0.000 0.368 56 F C -2.268 173.553 175.800 0.036 0.000 1.127 56 F CA -2.684 55.322 58.000 0.010 0.000 1.170 56 F CB 1.369 40.378 39.000 0.015 0.000 1.397 56 F HN -0.348 nan 8.300 nan 0.000 0.493 57 P HA 0.030 nan 4.420 nan 0.000 0.258 57 P C -0.147 177.322 177.300 0.282 0.000 1.172 57 P CA 0.695 63.882 63.100 0.145 0.000 0.762 57 P CB 0.420 32.120 31.700 0.001 0.000 0.764 58 N N 2.381 121.330 118.700 0.415 0.000 3.533 58 N HA 0.318 5.059 4.740 0.002 0.000 0.229 58 N C -2.019 173.586 175.510 0.159 0.000 1.418 58 N CA -0.497 52.762 53.050 0.348 0.000 0.880 58 N CB 0.816 39.426 38.487 0.204 0.000 1.415 58 N HN 0.074 nan 8.380 nan 0.000 0.491 59 L N 2.113 123.264 121.223 -0.119 0.000 2.346 59 L HA 0.606 4.948 4.340 0.002 0.000 0.276 59 L C -1.946 174.956 176.870 0.054 0.000 1.006 59 L CA -1.535 53.142 54.840 -0.273 0.000 0.817 59 L CB 2.300 43.809 42.059 -0.916 0.000 1.272 59 L HN 0.441 nan 8.230 nan 0.000 0.421 60 P HA 0.243 nan 4.420 nan 0.000 0.276 60 P C -1.757 175.535 177.300 -0.013 0.000 1.252 60 P CA -0.174 62.887 63.100 -0.066 0.000 0.802 60 P CB 1.032 32.599 31.700 -0.222 0.000 1.035 61 Y N -0.917 119.375 120.300 -0.014 0.000 2.581 61 Y HA 0.720 5.271 4.550 0.002 0.000 0.345 61 Y C -1.688 174.216 175.900 0.007 0.000 1.036 61 Y CA -1.779 56.325 58.100 0.007 0.000 1.042 61 Y CB 1.169 39.658 38.460 0.049 0.000 1.289 61 Y HN 0.231 nan 8.280 nan 0.000 0.471 62 L N 4.316 125.695 121.223 0.260 0.000 2.439 62 L HA 0.586 4.927 4.340 0.002 0.000 0.270 62 L C -1.685 175.260 176.870 0.125 0.000 0.972 62 L CA -0.715 54.212 54.840 0.145 0.000 0.836 62 L CB 1.488 43.556 42.059 0.016 0.000 1.255 62 L HN 0.872 nan 8.230 nan 0.000 0.404 63 I N 4.254 124.925 120.570 0.168 0.000 2.355 63 I HA 0.280 4.452 4.170 0.002 0.000 0.288 63 I C -0.769 175.387 176.117 0.066 0.000 0.999 63 I CA -0.250 61.101 61.300 0.085 0.000 1.163 63 I CB 1.900 39.963 38.000 0.104 0.000 1.316 63 I HN 0.454 nan 8.210 nan 0.000 0.454 64 D N 5.792 126.204 120.400 0.019 0.000 2.400 64 D HA 0.464 5.105 4.640 0.002 0.000 0.272 64 D C 0.537 176.860 176.300 0.039 0.000 1.220 64 D CA 0.559 54.595 54.000 0.059 0.000 0.897 64 D CB 0.773 41.646 40.800 0.122 0.000 1.134 64 D HN 0.762 nan 8.370 nan 0.000 0.507 65 G N 4.151 112.972 108.800 0.035 0.000 2.565 65 G HA2 -0.386 3.576 3.960 0.002 0.000 0.295 65 G HA3 -0.386 3.576 3.960 0.002 0.000 0.295 65 G C 0.709 175.610 174.900 0.001 0.000 1.165 65 G CA 0.599 45.712 45.100 0.022 0.000 0.977 65 G HN 0.534 nan 8.290 nan 0.000 0.546 66 D N 0.285 120.683 120.400 -0.003 0.000 2.349 66 D HA 0.345 4.986 4.640 0.002 0.000 0.224 66 D C 0.874 177.150 176.300 -0.040 0.000 1.029 66 D CA 0.379 54.367 54.000 -0.019 0.000 0.879 66 D CB 0.345 41.136 40.800 -0.014 0.000 0.906 66 D HN 0.440 nan 8.370 nan 0.000 0.528 67 V N 1.088 120.971 119.914 -0.052 0.000 2.406 67 V HA 0.219 4.340 4.120 0.002 0.000 0.272 67 V C 0.011 176.020 176.094 -0.141 0.000 1.043 67 V CA -0.505 61.720 62.300 -0.124 0.000 0.915 67 V CB 1.127 32.829 31.823 -0.201 0.000 0.988 67 V HN 0.070 nan 8.190 nan 0.000 0.466 68 K N 6.806 127.125 120.400 -0.136 0.000 2.613 68 K HA 0.614 4.935 4.320 0.002 0.000 0.248 68 K C -1.392 175.153 176.600 -0.091 0.000 0.959 68 K CA -0.514 55.712 56.287 -0.100 0.000 0.855 68 K CB 2.038 34.485 32.500 -0.088 0.000 1.143 68 K HN 0.464 nan 8.250 nan 0.000 0.437 69 L N 1.035 122.214 121.223 -0.073 0.000 2.322 69 L HA 0.520 4.862 4.340 0.002 0.000 0.269 69 L C 1.081 177.992 176.870 0.068 0.000 1.012 69 L CA -0.609 54.210 54.840 -0.035 0.000 0.815 69 L CB 1.961 43.948 42.059 -0.119 0.000 1.295 69 L HN 0.742 nan 8.230 nan 0.000 0.438 70 T N -4.029 110.580 114.554 0.092 0.000 2.993 70 T HA 0.177 4.528 4.350 0.002 0.000 0.260 70 T C 0.449 175.204 174.700 0.092 0.000 0.939 70 T CA -0.316 61.864 62.100 0.134 0.000 0.886 70 T CB 0.442 69.419 68.868 0.182 0.000 1.209 70 T HN 0.338 nan 8.240 nan 0.000 0.518 71 Q N 2.367 122.205 119.800 0.063 0.000 2.257 71 Q HA 0.415 4.756 4.340 0.002 0.000 0.255 71 Q C 1.341 177.347 176.000 0.009 0.000 0.920 71 Q CA 0.173 55.997 55.803 0.035 0.000 0.927 71 Q CB 2.002 30.755 28.738 0.025 0.000 1.229 71 Q HN 0.483 nan 8.270 nan 0.000 0.433 72 S N 3.204 118.902 115.700 -0.003 0.000 2.368 72 S HA -0.260 4.212 4.470 0.002 0.000 0.226 72 S C 1.219 175.809 174.600 -0.016 0.000 1.044 72 S CA 1.770 59.955 58.200 -0.025 0.000 1.062 72 S CB -0.092 63.088 63.200 -0.033 0.000 0.931 72 S HN 0.576 nan 8.310 nan 0.000 0.440 73 N N 2.749 121.452 118.700 0.006 0.000 2.104 73 N HA 0.023 4.765 4.740 0.002 0.000 0.190 73 N C 2.017 177.483 175.510 -0.074 0.000 1.024 73 N CA 1.608 54.660 53.050 0.002 0.000 0.853 73 N CB -1.091 37.428 38.487 0.054 0.000 1.008 73 N HN 0.660 nan 8.380 nan 0.000 0.424 74 A N 0.917 123.714 122.820 -0.039 0.000 1.933 74 A HA -0.043 4.278 4.320 0.002 0.000 0.218 74 A C 2.343 179.904 177.584 -0.039 0.000 1.175 74 A CA 0.855 52.869 52.037 -0.039 0.000 0.628 74 A CB -0.604 18.394 19.000 -0.003 0.000 0.814 74 A HN 0.223 nan 8.150 nan 0.000 0.444 75 I N -0.545 120.005 120.570 -0.033 0.000 2.252 75 I HA -0.244 3.928 4.170 0.002 0.000 0.245 75 I C 2.351 178.451 176.117 -0.029 0.000 1.102 75 I CA 0.991 62.285 61.300 -0.010 0.000 1.385 75 I CB -0.251 37.734 38.000 -0.026 0.000 1.064 75 I HN 0.285 nan 8.210 nan 0.000 0.414 76 L N 0.042 121.193 121.223 -0.119 0.000 2.046 76 L HA -0.192 4.150 4.340 0.002 0.000 0.208 76 L C 2.734 179.337 176.870 -0.444 0.000 1.077 76 L CA 1.416 56.121 54.840 -0.225 0.000 0.747 76 L CB -0.465 41.489 42.059 -0.174 0.000 0.896 76 L HN 0.128 nan 8.230 nan 0.000 0.432 77 R N -1.407 118.775 120.500 -0.530 0.000 2.092 77 R HA -0.209 4.133 4.340 0.002 0.000 0.231 77 R C 2.293 178.462 176.300 -0.219 0.000 1.119 77 R CA 1.560 57.334 56.100 -0.542 0.000 0.970 77 R CB -0.484 29.587 30.300 -0.381 0.000 0.864 77 R HN 0.267 nan 8.270 nan 0.000 0.440 78 Y N 1.577 121.754 120.300 -0.204 0.000 2.097 78 Y HA -0.244 4.307 4.550 0.002 0.000 0.282 78 Y C 1.878 177.708 175.900 -0.118 0.000 1.152 78 Y CA 1.583 59.607 58.100 -0.126 0.000 1.136 78 Y CB -0.339 38.066 38.460 -0.092 0.000 0.975 78 Y HN -0.074 nan 8.280 nan 0.000 0.498 79 I N 0.218 120.670 120.570 -0.195 0.000 2.179 79 I HA -0.306 3.865 4.170 0.002 0.000 0.242 79 I C 2.732 178.762 176.117 -0.145 0.000 1.088 79 I CA 1.273 62.442 61.300 -0.217 0.000 1.357 79 I CB -0.904 37.043 38.000 -0.088 0.000 1.051 79 I HN 0.332 nan 8.210 nan 0.000 0.409 80 A N 0.872 123.606 122.820 -0.142 0.000 1.908 80 A HA -0.239 4.082 4.320 0.002 0.000 0.218 80 A C 2.409 179.967 177.584 -0.042 0.000 1.181 80 A CA 1.698 53.708 52.037 -0.044 0.000 0.627 80 A CB -0.651 18.322 19.000 -0.045 0.000 0.818 80 A HN 0.329 nan 8.150 nan 0.000 0.445 81 R N -0.431 119.992 120.500 -0.128 0.000 2.096 81 R HA -0.101 4.240 4.340 0.002 0.000 0.235 81 R C 1.993 178.180 176.300 -0.189 0.000 1.127 81 R CA 1.578 57.608 56.100 -0.118 0.000 0.968 81 R CB -0.264 29.961 30.300 -0.126 0.000 0.861 81 R HN 0.498 nan 8.270 nan 0.000 0.440 82 K N -0.436 119.758 120.400 -0.343 0.000 2.442 82 K HA -0.099 4.223 4.320 0.002 0.000 0.198 82 K C 0.624 176.813 176.600 -0.684 0.000 1.044 82 K CA 0.848 56.807 56.287 -0.546 0.000 0.948 82 K CB 0.116 32.158 32.500 -0.763 0.000 0.762 82 K HN 0.391 nan 8.250 nan 0.000 0.472 83 H N -0.443 118.573 119.070 -0.091 0.000 2.750 83 H HA 0.166 4.723 4.556 0.002 0.000 0.252 83 H C -0.450 174.872 175.328 -0.011 0.000 1.176 83 H CA -0.326 55.691 56.048 -0.052 0.000 0.987 83 H CB 0.504 30.233 29.762 -0.055 0.000 1.810 83 H HN 0.114 nan 8.280 nan 0.000 0.630 84 N N 1.005 119.738 118.700 0.054 0.000 2.740 84 N HA -0.174 4.568 4.740 0.002 0.000 0.248 84 N C 0.382 175.956 175.510 0.105 0.000 1.062 84 N CA 0.622 53.711 53.050 0.066 0.000 0.704 84 N CB -1.547 36.976 38.487 0.060 0.000 0.968 84 N HN 0.513 nan 8.380 nan 0.000 0.547 85 M N -1.240 118.439 119.600 0.131 0.000 2.560 85 M HA 0.145 4.627 4.480 0.002 0.000 0.297 85 M C 0.353 176.821 176.300 0.280 0.000 1.201 85 M CA -0.095 55.310 55.300 0.175 0.000 0.973 85 M CB 0.472 33.167 32.600 0.158 0.000 1.401 85 M HN 0.197 nan 8.290 nan 0.000 0.497 86 C N -0.703 118.741 119.300 0.241 0.000 2.621 86 C HA 0.826 5.288 4.460 0.002 0.000 0.391 86 C C 1.285 176.373 174.990 0.164 0.000 2.609 86 C CA -0.751 58.447 59.018 0.300 0.000 1.817 86 C CB 0.557 28.453 27.740 0.259 0.000 2.368 86 C HN 0.535 nan 8.230 nan 0.000 0.422 87 G N -0.197 108.686 108.800 0.138 0.000 2.451 87 G HA2 0.493 4.454 3.960 0.002 0.000 0.303 87 G HA3 0.493 4.454 3.960 0.002 0.000 0.303 87 G C -0.100 174.849 174.900 0.082 0.000 1.166 87 G CA -0.090 45.068 45.100 0.097 0.000 0.884 87 G HN 0.827 nan 8.290 nan 0.000 0.514 88 E N -0.944 119.297 120.200 0.068 0.000 2.526 88 E HA 0.111 4.462 4.350 0.002 0.000 0.208 88 E C 0.672 177.300 176.600 0.047 0.000 0.997 88 E CA 0.161 56.595 56.400 0.056 0.000 0.961 88 E CB 0.901 30.633 29.700 0.054 0.000 1.030 88 E HN 0.569 nan 8.360 nan 0.000 0.483 89 T N -2.350 112.233 114.554 0.047 0.000 2.865 89 T HA 0.242 4.594 4.350 0.002 0.000 0.294 89 T C 0.710 175.436 174.700 0.043 0.000 1.119 89 T CA -0.744 61.380 62.100 0.039 0.000 1.007 89 T CB 2.284 71.172 68.868 0.033 0.000 1.225 89 T HN -0.192 nan 8.240 nan 0.000 0.515 90 E N 0.547 120.769 120.200 0.037 0.000 2.051 90 E HA -0.086 4.266 4.350 0.002 0.000 0.192 90 E C 1.859 178.485 176.600 0.043 0.000 0.991 90 E CA 1.731 58.155 56.400 0.039 0.000 0.799 90 E CB -0.931 28.788 29.700 0.032 0.000 0.748 90 E HN 0.484 nan 8.360 nan 0.000 0.449 91 V N 0.863 120.799 119.914 0.036 0.000 2.343 91 V HA -0.242 3.879 4.120 0.002 0.000 0.247 91 V C 2.154 178.276 176.094 0.047 0.000 1.051 91 V CA 2.302 64.624 62.300 0.037 0.000 1.036 91 V CB -0.447 31.388 31.823 0.020 0.000 0.654 91 V HN 0.340 nan 8.190 nan 0.000 0.451 92 E N -0.439 119.789 120.200 0.047 0.000 2.106 92 E HA -0.220 4.132 4.350 0.002 0.000 0.192 92 E C 2.287 178.931 176.600 0.073 0.000 0.984 92 E CA 1.070 57.505 56.400 0.058 0.000 0.806 92 E CB -0.109 29.626 29.700 0.059 0.000 0.750 92 E HN 0.565 nan 8.360 nan 0.000 0.458 93 K N 0.683 121.126 120.400 0.072 0.000 2.097 93 K HA -0.177 4.145 4.320 0.002 0.000 0.206 93 K C 2.230 178.880 176.600 0.084 0.000 1.049 93 K CA 1.200 57.536 56.287 0.082 0.000 0.933 93 K CB -0.046 32.499 32.500 0.075 0.000 0.717 93 K HN 0.124 nan 8.250 nan 0.000 0.442 94 Q N 0.370 120.218 119.800 0.080 0.000 2.050 94 Q HA -0.115 4.227 4.340 0.002 0.000 0.202 94 Q C 2.107 178.179 176.000 0.120 0.000 0.980 94 Q CA 1.327 57.182 55.803 0.086 0.000 0.840 94 Q CB -0.071 28.714 28.738 0.078 0.000 0.898 94 Q HN 0.240 nan 8.270 nan 0.000 0.424 95 R N 0.016 120.609 120.500 0.155 0.000 2.096 95 R HA -0.111 4.231 4.340 0.002 0.000 0.235 95 R C 2.322 178.732 176.300 0.184 0.000 1.127 95 R CA 1.301 57.563 56.100 0.270 0.000 0.968 95 R CB -0.458 29.987 30.300 0.243 0.000 0.861 95 R HN 0.119 nan 8.270 nan 0.000 0.440 96 V N 1.757 121.731 119.914 0.100 0.000 2.295 96 V HA -0.235 3.886 4.120 0.002 0.000 0.246 96 V C 1.607 177.725 176.094 0.040 0.000 1.049 96 V CA 2.004 64.314 62.300 0.016 0.000 1.024 96 V CB -0.406 31.424 31.823 0.012 0.000 0.648 96 V HN 0.254 nan 8.190 nan 0.000 0.447 97 D N -0.179 120.270 120.400 0.082 0.000 2.117 97 D HA -0.119 4.522 4.640 0.002 0.000 0.198 97 D C 2.163 178.497 176.300 0.057 0.000 0.982 97 D CA 1.140 55.191 54.000 0.085 0.000 0.828 97 D CB -0.401 40.448 40.800 0.082 0.000 0.967 97 D HN 0.299 nan 8.370 nan 0.000 0.464 98 V N 1.002 120.940 119.914 0.040 0.000 2.358 98 V HA -0.170 3.952 4.120 0.002 0.000 0.246 98 V C 2.595 178.669 176.094 -0.033 0.000 1.047 98 V CA 1.013 63.307 62.300 -0.009 0.000 1.035 98 V CB -0.302 31.495 31.823 -0.044 0.000 0.658 98 V HN 0.209 nan 8.190 nan 0.000 0.452 99 L N -0.237 120.965 121.223 -0.035 0.000 2.056 99 L HA -0.183 4.158 4.340 0.002 0.000 0.207 99 L C 2.648 179.498 176.870 -0.034 0.000 1.078 99 L CA 1.968 56.770 54.840 -0.064 0.000 0.749 99 L CB -0.490 41.544 42.059 -0.041 0.000 0.901 99 L HN 0.464 nan 8.230 nan 0.000 0.433 100 E N 0.411 120.609 120.200 -0.004 0.000 2.118 100 E HA -0.253 4.098 4.350 0.002 0.000 0.195 100 E C 1.639 178.274 176.600 0.059 0.000 0.992 100 E CA 1.793 58.225 56.400 0.052 0.000 0.804 100 E CB 0.084 29.877 29.700 0.155 0.000 0.741 100 E HN 0.556 nan 8.360 nan 0.000 0.458 101 N N -1.038 117.694 118.700 0.054 0.000 2.251 101 N HA -0.101 4.640 4.740 0.002 0.000 0.181 101 N C 1.730 177.277 175.510 0.061 0.000 1.019 101 N CA 0.918 54.000 53.050 0.054 0.000 0.862 101 N CB -0.178 38.340 38.487 0.052 0.000 0.992 101 N HN 0.156 nan 8.380 nan 0.000 0.429 102 H N 0.699 119.731 119.070 -0.064 0.000 2.389 102 H HA 0.127 4.685 4.556 0.003 0.000 0.299 102 H C 1.567 176.850 175.328 -0.074 0.000 1.081 102 H CA 1.199 57.196 56.048 -0.085 0.000 1.345 102 H CB -0.137 29.537 29.762 -0.147 0.000 1.393 102 H HN 0.124 nan 8.280 nan 0.000 0.520 103 L N -0.656 120.501 121.223 -0.110 0.000 2.291 103 L HA -0.095 4.246 4.340 0.002 0.000 0.214 103 L C 2.253 179.068 176.870 -0.092 0.000 1.120 103 L CA 0.883 55.627 54.840 -0.160 0.000 0.799 103 L CB -0.253 41.731 42.059 -0.125 0.000 0.925 103 L HN 0.347 nan 8.230 nan 0.000 0.446 104 M N -0.077 119.499 119.600 -0.039 0.000 2.236 104 M HA -0.096 4.385 4.480 0.002 0.000 0.266 104 M C 1.481 177.775 176.300 -0.010 0.000 1.070 104 M CA 1.681 56.982 55.300 0.001 0.000 1.137 104 M CB -0.253 32.363 32.600 0.027 0.000 1.378 104 M HN -0.002 nan 8.290 nan 0.000 0.426 105 D N 0.034 120.406 120.400 -0.046 0.000 2.144 105 D HA -0.114 4.528 4.640 0.002 0.000 0.199 105 D C 1.921 178.181 176.300 -0.067 0.000 0.984 105 D CA 1.128 55.102 54.000 -0.043 0.000 0.834 105 D CB -0.218 40.556 40.800 -0.043 0.000 0.955 105 D HN 0.277 nan 8.370 nan 0.000 0.465 106 L N 0.569 121.694 121.223 -0.163 0.000 2.027 106 L HA -0.033 4.308 4.340 0.002 0.000 0.206 106 L C 2.350 179.237 176.870 0.027 0.000 1.074 106 L CA 1.325 56.087 54.840 -0.130 0.000 0.745 106 L CB -0.608 41.295 42.059 -0.260 0.000 0.898 106 L HN -0.051 nan 8.230 nan 0.000 0.433 107 R N -1.013 119.514 120.500 0.044 0.000 2.081 107 R HA -0.163 4.179 4.340 0.002 0.000 0.235 107 R C 2.261 178.688 176.300 0.212 0.000 1.131 107 R CA 1.602 57.793 56.100 0.152 0.000 0.960 107 R CB -0.200 30.167 30.300 0.111 0.000 0.856 107 R HN 0.277 nan 8.270 nan 0.000 0.436 108 M N -0.139 119.542 119.600 0.136 0.000 2.175 108 M HA -0.076 4.406 4.480 0.002 0.000 0.264 108 M C 2.325 178.697 176.300 0.120 0.000 1.063 108 M CA 1.531 56.905 55.300 0.123 0.000 1.119 108 M CB -0.089 32.557 32.600 0.077 0.000 1.377 108 M HN 0.335 nan 8.290 nan 0.000 0.415 109 A N -0.328 122.573 122.820 0.134 0.000 1.972 109 A HA -0.195 4.126 4.320 0.002 0.000 0.219 109 A C 1.853 179.556 177.584 0.199 0.000 1.169 109 A CA 1.271 53.404 52.037 0.160 0.000 0.635 109 A CB -0.783 18.325 19.000 0.180 0.000 0.810 109 A HN 0.523 nan 8.150 nan 0.000 0.446 110 F N 0.641 120.606 119.950 0.025 0.000 2.234 110 F HA 0.180 4.708 4.527 0.002 0.000 0.296 110 F C 2.405 178.138 175.800 -0.113 0.000 1.089 110 F CA 0.534 58.444 58.000 -0.150 0.000 1.343 110 F CB -0.525 38.417 39.000 -0.095 0.000 1.040 110 F HN 0.223 nan 8.300 nan 0.000 0.498 111 A N 0.563 123.351 122.820 -0.054 0.000 1.969 111 A HA -0.094 4.228 4.320 0.002 0.000 0.218 111 A C 2.413 179.901 177.584 -0.161 0.000 1.169 111 A CA 1.051 52.995 52.037 -0.155 0.000 0.635 111 A CB -0.561 18.625 19.000 0.310 0.000 0.810 111 A HN 0.340 nan 8.150 nan 0.000 0.445 112 R N -1.091 119.374 120.500 -0.059 0.000 2.062 112 R HA -0.112 4.230 4.340 0.002 0.000 0.231 112 R C 2.166 178.425 176.300 -0.067 0.000 1.136 112 R CA 1.504 57.591 56.100 -0.022 0.000 0.948 112 R CB -0.727 29.582 30.300 0.015 0.000 0.845 112 R HN 0.513 nan 8.270 nan 0.000 0.430 113 L N 0.940 122.086 121.223 -0.128 0.000 1.956 113 L HA -0.221 4.121 4.340 0.002 0.000 0.216 113 L C 2.135 178.990 176.870 -0.025 0.000 1.073 113 L CA 1.845 56.628 54.840 -0.096 0.000 0.762 113 L CB -0.846 41.053 42.059 -0.266 0.000 0.889 113 L HN 0.184 nan 8.230 nan 0.000 0.433 114 C N -1.067 117.994 119.300 -0.398 0.000 2.430 114 C HA -0.091 4.370 4.460 0.002 0.000 0.288 114 C C 2.187 176.759 174.990 -0.696 0.000 1.448 114 C CA 0.335 58.968 59.018 -0.642 0.000 1.784 114 C CB -1.632 25.402 27.740 -1.178 0.000 1.776 114 C HN 0.629 nan 8.230 nan 0.000 0.547 115 Y N -0.159 119.883 120.300 -0.429 0.000 2.462 115 Y HA 0.208 4.759 4.550 0.002 0.000 0.253 115 Y C 1.694 177.520 175.900 -0.123 0.000 1.095 115 Y CA 0.226 58.153 58.100 -0.288 0.000 1.283 115 Y CB -0.186 38.108 38.460 -0.277 0.000 1.138 115 Y HN 0.114 nan 8.280 nan 0.000 0.522 116 S N 2.548 118.288 115.700 0.068 0.000 2.564 116 S HA 0.088 4.559 4.470 0.002 0.000 0.278 116 S C -1.484 173.177 174.600 0.101 0.000 1.333 116 S CA -1.279 56.969 58.200 0.081 0.000 1.048 116 S CB 0.794 64.037 63.200 0.073 0.000 0.900 116 S HN 0.088 nan 8.310 nan 0.000 0.505 117 P HA 0.105 nan 4.420 nan 0.000 0.245 117 P C -0.249 177.112 177.300 0.101 0.000 1.212 117 P CA 0.462 63.613 63.100 0.085 0.000 0.774 117 P CB 0.073 31.809 31.700 0.061 0.000 0.999 118 D N -1.277 119.185 120.400 0.103 0.000 2.402 118 D HA 0.037 4.679 4.640 0.002 0.000 0.216 118 D C 1.344 177.704 176.300 0.101 0.000 1.128 118 D CA -0.490 53.560 54.000 0.084 0.000 0.833 118 D CB -0.538 40.291 40.800 0.049 0.000 0.971 118 D HN 0.024 nan 8.370 nan 0.000 0.503 119 F N 3.966 123.920 119.950 0.007 0.000 2.054 119 F HA -0.392 4.137 4.527 0.003 0.000 0.294 119 F C 2.331 178.154 175.800 0.038 0.000 1.126 119 F CA 2.414 60.419 58.000 0.009 0.000 1.226 119 F CB -0.119 38.889 39.000 0.013 0.000 0.947 119 F HN -0.058 nan 8.300 nan 0.000 0.509 120 E N 0.214 120.398 120.200 -0.027 0.000 2.233 120 E HA -0.256 4.095 4.350 0.002 0.000 0.199 120 E C 1.737 178.257 176.600 -0.134 0.000 1.004 120 E CA 1.763 58.092 56.400 -0.118 0.000 0.819 120 E CB -0.751 29.002 29.700 0.088 0.000 0.738 120 E HN 0.499 nan 8.360 nan 0.000 0.478 121 K N 0.198 120.552 120.400 -0.077 0.000 2.356 121 K HA 0.212 4.533 4.320 0.002 0.000 0.195 121 K C 2.297 178.856 176.600 -0.068 0.000 1.037 121 K CA 0.176 56.431 56.287 -0.053 0.000 1.014 121 K CB 0.294 32.786 32.500 -0.013 0.000 0.815 121 K HN 0.246 nan 8.250 nan 0.000 0.507 122 L N 0.459 121.619 121.223 -0.104 0.000 2.249 122 L HA 0.041 4.382 4.340 0.002 0.000 0.207 122 L C 2.447 179.258 176.870 -0.098 0.000 1.090 122 L CA 0.455 55.250 54.840 -0.074 0.000 0.802 122 L CB -0.329 41.699 42.059 -0.052 0.000 0.947 122 L HN 0.046 nan 8.230 nan 0.000 0.453 123 K N 1.034 121.271 120.400 -0.271 0.000 2.077 123 K HA -0.223 4.098 4.320 0.002 0.000 0.213 123 K C -0.560 176.028 176.600 -0.019 0.000 1.051 123 K CA 1.997 58.138 56.287 -0.243 0.000 0.929 123 K CB -0.821 31.364 32.500 -0.524 0.000 0.715 123 K HN 0.143 nan 8.250 nan 0.000 0.451 124 P HA -0.151 nan 4.420 nan 0.000 0.214 124 P C 0.982 178.298 177.300 0.028 0.000 1.163 124 P CA 2.093 65.193 63.100 -0.001 0.000 0.883 124 P CB -0.088 31.601 31.700 -0.019 0.000 0.788 125 A N -1.435 121.401 122.820 0.026 0.000 1.908 125 A HA -0.255 4.067 4.320 0.002 0.000 0.218 125 A C 2.308 179.915 177.584 0.038 0.000 1.181 125 A CA 1.664 53.715 52.037 0.024 0.000 0.627 125 A CB -1.992 17.022 19.000 0.022 0.000 0.818 125 A HN 0.184 nan 8.150 nan 0.000 0.445 126 Y N 0.229 120.518 120.300 -0.018 0.000 2.128 126 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 126 Y C 2.061 177.968 175.900 0.012 0.000 1.154 126 Y CA 1.765 59.863 58.100 -0.002 0.000 1.149 126 Y CB -0.132 38.332 38.460 0.007 0.000 0.976 126 Y HN 0.182 nan 8.280 nan 0.000 0.505 127 L N 0.678 121.998 121.223 0.161 0.000 2.046 127 L HA -0.206 4.135 4.340 0.002 0.000 0.208 127 L C 2.248 179.095 176.870 -0.038 0.000 1.077 127 L CA 1.962 56.852 54.840 0.083 0.000 0.747 127 L CB -1.444 40.686 42.059 0.118 0.000 0.896 127 L HN 0.411 nan 8.230 nan 0.000 0.432 128 E N -0.665 119.517 120.200 -0.030 0.000 2.160 128 E HA -0.252 4.099 4.350 0.002 0.000 0.195 128 E C 2.073 178.626 176.600 -0.078 0.000 0.991 128 E CA 1.007 57.381 56.400 -0.043 0.000 0.810 128 E CB -0.021 29.662 29.700 -0.028 0.000 0.742 128 E HN 0.612 nan 8.360 nan 0.000 0.466 129 Q N 0.128 119.844 119.800 -0.140 0.000 2.269 129 Q HA 0.020 4.362 4.340 0.002 0.000 0.201 129 Q C 2.317 178.193 176.000 -0.207 0.000 0.946 129 Q CA 0.139 55.844 55.803 -0.164 0.000 0.877 129 Q CB 0.161 28.784 28.738 -0.192 0.000 0.963 129 Q HN 0.328 nan 8.270 nan 0.000 0.472 130 L N 1.693 122.748 121.223 -0.281 0.000 1.971 130 L HA -0.166 4.175 4.340 0.002 0.000 0.215 130 L C -0.584 176.204 176.870 -0.137 0.000 1.072 130 L CA 1.548 56.229 54.840 -0.266 0.000 0.758 130 L CB -1.326 40.597 42.059 -0.227 0.000 0.889 130 L HN 0.166 nan 8.230 nan 0.000 0.433 131 P HA -0.197 nan 4.420 nan 0.000 0.217 131 P C 1.404 178.677 177.300 -0.044 0.000 1.148 131 P CA 2.171 65.241 63.100 -0.050 0.000 0.834 131 P CB -0.259 31.419 31.700 -0.037 0.000 0.783 132 G N 0.409 109.175 108.800 -0.056 0.000 2.394 132 G HA2 -0.173 3.789 3.960 0.002 0.000 0.215 132 G HA3 -0.173 3.789 3.960 0.002 0.000 0.215 132 G C 1.693 176.575 174.900 -0.030 0.000 1.165 132 G CA 0.454 45.530 45.100 -0.040 0.000 0.784 132 G HN 0.170 nan 8.290 nan 0.000 0.535 133 K N -0.023 120.346 120.400 -0.050 0.000 2.057 133 K HA 0.029 4.350 4.320 0.002 0.000 0.207 133 K C 2.420 179.015 176.600 -0.008 0.000 1.049 133 K CA 0.495 56.765 56.287 -0.028 0.000 0.931 133 K CB -0.590 31.857 32.500 -0.088 0.000 0.714 133 K HN 0.206 nan 8.250 nan 0.000 0.440 134 L N 1.026 122.233 121.223 -0.027 0.000 2.027 134 L HA -0.061 4.280 4.340 0.002 0.000 0.206 134 L C 2.507 179.391 176.870 0.023 0.000 1.074 134 L CA 1.448 56.286 54.840 -0.002 0.000 0.745 134 L CB -0.823 41.228 42.059 -0.013 0.000 0.898 134 L HN 0.129 nan 8.230 nan 0.000 0.433 135 R N -0.899 119.608 120.500 0.011 0.000 2.091 135 R HA -0.206 4.135 4.340 0.002 0.000 0.238 135 R C 2.311 178.631 176.300 0.033 0.000 1.136 135 R CA 1.531 57.641 56.100 0.017 0.000 0.959 135 R CB -0.081 30.221 30.300 0.004 0.000 0.856 135 R HN 0.456 nan 8.270 nan 0.000 0.437 136 Q N -0.240 119.579 119.800 0.032 0.000 2.061 136 Q HA -0.192 4.149 4.340 0.002 0.000 0.204 136 Q C 2.005 178.056 176.000 0.084 0.000 0.984 136 Q CA 1.336 57.161 55.803 0.038 0.000 0.846 136 Q CB -0.048 28.699 28.738 0.015 0.000 0.902 136 Q HN 0.195 nan 8.270 nan 0.000 0.421 137 L N -0.084 121.201 121.223 0.104 0.000 2.083 137 L HA -0.154 4.188 4.340 0.002 0.000 0.209 137 L C 2.355 179.359 176.870 0.224 0.000 1.083 137 L CA 1.699 56.654 54.840 0.192 0.000 0.752 137 L CB -0.772 41.378 42.059 0.150 0.000 0.899 137 L HN 0.114 nan 8.230 nan 0.000 0.433 138 S N -1.340 114.432 115.700 0.120 0.000 2.387 138 S HA -0.170 4.302 4.470 0.002 0.000 0.226 138 S C 2.201 176.825 174.600 0.040 0.000 1.026 138 S CA 0.823 59.058 58.200 0.059 0.000 0.972 138 S CB -0.070 63.152 63.200 0.036 0.000 0.814 138 S HN 0.287 nan 8.310 nan 0.000 0.477 139 R N 0.271 120.812 120.500 0.068 0.000 2.073 139 R HA 0.082 4.423 4.340 0.002 0.000 0.234 139 R C 1.856 178.209 176.300 0.089 0.000 1.134 139 R CA 1.645 57.779 56.100 0.057 0.000 0.952 139 R CB -1.254 29.086 30.300 0.066 0.000 0.850 139 R HN 0.510 nan 8.270 nan 0.000 0.433 140 F N 0.575 120.510 119.950 -0.024 0.000 2.043 140 F HA -0.239 4.289 4.527 0.002 0.000 0.297 140 F C 1.941 177.683 175.800 -0.096 0.000 1.121 140 F CA 1.685 59.673 58.000 -0.020 0.000 1.199 140 F CB -0.787 38.249 39.000 0.060 0.000 0.968 140 F HN 0.060 nan 8.300 nan 0.000 0.478 141 L N 0.368 121.526 121.223 -0.109 0.000 2.042 141 L HA 0.077 4.418 4.340 0.002 0.000 0.210 141 L C 1.723 178.387 176.870 -0.343 0.000 1.076 141 L CA 1.626 56.177 54.840 -0.481 0.000 0.749 141 L CB -1.417 40.187 42.059 -0.758 0.000 0.893 141 L HN 0.504 nan 8.230 nan 0.000 0.432 142 G N -0.904 107.772 108.800 -0.207 0.000 2.594 142 G HA2 -0.438 3.523 3.960 0.002 0.000 0.297 142 G HA3 -0.438 3.523 3.960 0.002 0.000 0.297 142 G C 0.672 175.469 174.900 -0.170 0.000 1.273 142 G CA 1.089 46.093 45.100 -0.159 0.000 0.974 142 G HN 1.009 nan 8.290 nan 0.000 0.552 143 S N 0.298 115.909 115.700 -0.148 0.000 2.754 143 S HA 0.301 4.773 4.470 0.002 0.000 0.223 143 S C 1.029 175.525 174.600 -0.174 0.000 0.951 143 S CA 0.691 58.807 58.200 -0.141 0.000 0.954 143 S CB 0.041 63.178 63.200 -0.105 0.000 0.780 143 S HN 0.721 nan 8.310 nan 0.000 0.509 144 R N 0.909 121.276 120.500 -0.220 0.000 2.679 144 R HA 0.323 4.664 4.340 0.002 0.000 0.269 144 R C 0.927 177.042 176.300 -0.308 0.000 1.076 144 R CA 0.253 56.210 56.100 -0.239 0.000 1.160 144 R CB 0.320 30.465 30.300 -0.258 0.000 1.054 144 R HN 0.247 nan 8.270 nan 0.000 0.507 145 S N 0.071 115.540 115.700 -0.384 0.000 2.421 145 S HA 0.028 4.499 4.470 0.002 0.000 0.224 145 S C -0.155 173.900 174.600 -0.908 0.000 1.035 145 S CA 0.611 58.376 58.200 -0.725 0.000 0.953 145 S CB 0.140 62.811 63.200 -0.881 0.000 0.810 145 S HN 0.460 nan 8.310 nan 0.000 0.497 146 W N -1.193 120.128 121.300 0.035 0.000 2.850 146 W HA 0.526 5.187 4.660 0.003 0.000 0.349 146 W C 0.258 176.715 176.519 -0.104 0.000 1.133 146 W CA -1.195 56.211 57.345 0.102 0.000 1.117 146 W CB 0.358 29.927 29.460 0.182 0.000 1.442 146 W HN -0.133 nan 8.180 nan 0.000 0.575 147 F N 0.277 120.347 119.950 0.200 0.000 2.186 147 F HA -0.165 4.363 4.527 0.002 0.000 0.299 147 F C 1.878 177.686 175.800 0.014 0.000 1.090 147 F CA 1.331 59.351 58.000 0.033 0.000 1.307 147 F CB -0.760 38.263 39.000 0.039 0.000 1.019 147 F HN 0.046 nan 8.300 nan 0.000 0.489 148 V N -1.401 118.657 119.914 0.241 0.000 2.649 148 V HA 0.240 4.361 4.120 0.002 0.000 0.248 148 V C 1.389 177.524 176.094 0.069 0.000 1.054 148 V CA 1.349 63.727 62.300 0.130 0.000 1.073 148 V CB -0.350 31.550 31.823 0.129 0.000 0.699 148 V HN 0.491 nan 8.190 nan 0.000 0.463 149 G N -0.763 108.111 108.800 0.122 0.000 2.609 149 G HA2 0.009 3.970 3.960 0.002 0.000 0.082 149 G HA3 0.009 3.970 3.960 0.002 0.000 0.082 149 G C -0.630 174.354 174.900 0.141 0.000 1.075 149 G CA 0.383 45.528 45.100 0.076 0.000 1.172 149 G HN 0.045 nan 8.290 nan 0.000 0.532 150 D N 0.330 120.818 120.400 0.147 0.000 2.349 150 D HA 0.255 4.897 4.640 0.002 0.000 0.214 150 D C 0.433 176.952 176.300 0.364 0.000 1.063 150 D CA 0.315 54.426 54.000 0.185 0.000 0.847 150 D CB 0.215 41.068 40.800 0.088 0.000 0.933 150 D HN 0.275 nan 8.370 nan 0.000 0.513 151 K N 0.466 121.075 120.400 0.349 0.000 2.345 151 K HA 0.320 4.642 4.320 0.002 0.000 0.255 151 K C -1.074 175.630 176.600 0.173 0.000 0.934 151 K CA -0.961 55.480 56.287 0.257 0.000 0.801 151 K CB 1.467 34.058 32.500 0.152 0.000 1.137 151 K HN -0.074 nan 8.250 nan 0.000 0.424 152 L N 4.078 125.227 121.223 -0.123 0.000 2.410 152 L HA 0.230 4.571 4.340 0.002 0.000 0.273 152 L C -0.164 176.676 176.870 -0.050 0.000 1.152 152 L CA 0.886 55.489 54.840 -0.395 0.000 0.855 152 L CB 0.760 42.355 42.059 -0.773 0.000 1.129 152 L HN 0.858 nan 8.230 nan 0.000 0.463 153 T N 0.881 115.460 114.554 0.042 0.000 2.807 153 T HA 0.386 4.738 4.350 0.002 0.000 0.277 153 T C 0.819 175.621 174.700 0.170 0.000 1.006 153 T CA 0.037 62.192 62.100 0.093 0.000 1.006 153 T CB 0.552 69.430 68.868 0.016 0.000 1.274 153 T HN 0.454 nan 8.240 nan 0.000 0.569 154 F N -0.598 119.421 119.950 0.115 0.000 2.661 154 F HA 0.320 4.848 4.527 0.002 0.000 0.298 154 F C 1.770 177.708 175.800 0.229 0.000 1.137 154 F CA -0.168 57.899 58.000 0.113 0.000 1.454 154 F CB -0.827 38.168 39.000 -0.009 0.000 1.103 154 F HN 0.284 nan 8.300 nan 0.000 0.577 155 V N 1.039 120.639 119.914 -0.525 0.000 2.970 155 V HA -0.162 3.960 4.120 0.002 0.000 0.260 155 V C 1.647 177.708 176.094 -0.055 0.000 1.100 155 V CA 1.860 63.939 62.300 -0.368 0.000 1.122 155 V CB -0.540 31.003 31.823 -0.466 0.000 0.721 155 V HN 0.349 nan 8.190 nan 0.000 0.483 156 D N -0.631 119.864 120.400 0.157 0.000 2.249 156 D HA -0.061 4.580 4.640 0.002 0.000 0.205 156 D C 1.835 178.231 176.300 0.160 0.000 0.962 156 D CA 0.947 55.124 54.000 0.296 0.000 0.860 156 D CB 0.055 41.107 40.800 0.421 0.000 0.955 156 D HN 0.487 nan 8.370 nan 0.000 0.505 157 F N 0.877 120.909 119.950 0.136 0.000 2.367 157 F HA 0.038 4.566 4.527 0.002 0.000 0.298 157 F C 2.337 178.180 175.800 0.073 0.000 1.094 157 F CA 0.418 58.487 58.000 0.114 0.000 1.409 157 F CB -0.289 38.824 39.000 0.189 0.000 1.064 157 F HN -0.104 nan 8.300 nan 0.000 0.528 158 L N -0.826 120.522 121.223 0.209 0.000 2.049 158 L HA -0.094 4.248 4.340 0.002 0.000 0.203 158 L C 2.739 179.600 176.870 -0.014 0.000 1.074 158 L CA 1.105 56.007 54.840 0.102 0.000 0.749 158 L CB -1.095 41.004 42.059 0.066 0.000 0.907 158 L HN 0.092 nan 8.230 nan 0.000 0.439 159 A N -0.450 122.296 122.820 -0.123 0.000 1.908 159 A HA -0.305 4.017 4.320 0.002 0.000 0.218 159 A C 2.213 179.770 177.584 -0.045 0.000 1.181 159 A CA 1.718 53.598 52.037 -0.261 0.000 0.627 159 A CB -0.989 17.530 19.000 -0.802 0.000 0.818 159 A HN 0.499 nan 8.150 nan 0.000 0.445 160 Y N 0.912 121.166 120.300 -0.077 0.000 2.165 160 Y HA -0.256 4.295 4.550 0.002 0.000 0.286 160 Y C 2.044 177.873 175.900 -0.119 0.000 1.155 160 Y CA 2.265 60.236 58.100 -0.217 0.000 1.164 160 Y CB -0.378 37.402 38.460 -1.133 0.000 0.978 160 Y HN 0.459 nan 8.280 nan 0.000 0.513 161 D N -0.691 119.661 120.400 -0.080 0.000 2.103 161 D HA -0.164 4.477 4.640 0.002 0.000 0.199 161 D C 2.162 178.409 176.300 -0.089 0.000 0.978 161 D CA 1.708 55.703 54.000 -0.009 0.000 0.829 161 D CB -0.334 40.589 40.800 0.205 0.000 0.981 161 D HN 0.228 nan 8.370 nan 0.000 0.464 162 V N 0.347 120.217 119.914 -0.073 0.000 2.332 162 V HA -0.203 3.919 4.120 0.002 0.000 0.248 162 V C 2.510 178.517 176.094 -0.146 0.000 1.055 162 V CA 1.184 63.431 62.300 -0.089 0.000 1.038 162 V CB -0.459 31.305 31.823 -0.099 0.000 0.651 162 V HN 0.261 nan 8.190 nan 0.000 0.450 163 L N 0.240 121.370 121.223 -0.155 0.000 2.056 163 L HA -0.128 4.214 4.340 0.002 0.000 0.207 163 L C 2.193 178.957 176.870 -0.178 0.000 1.078 163 L CA 2.228 56.986 54.840 -0.136 0.000 0.749 163 L CB -0.853 41.178 42.059 -0.046 0.000 0.901 163 L HN 0.434 nan 8.230 nan 0.000 0.433 164 D N -1.319 118.896 120.400 -0.310 0.000 2.149 164 D HA -0.239 4.402 4.640 0.002 0.000 0.198 164 D C 2.115 178.340 176.300 -0.125 0.000 0.990 164 D CA 1.283 55.102 54.000 -0.302 0.000 0.839 164 D CB 0.100 40.577 40.800 -0.538 0.000 0.948 164 D HN 0.404 nan 8.370 nan 0.000 0.460 165 Q N -0.930 118.799 119.800 -0.118 0.000 2.084 165 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 165 Q C 2.211 178.142 176.000 -0.116 0.000 0.978 165 Q CA 1.141 56.922 55.803 -0.037 0.000 0.844 165 Q CB -0.012 28.712 28.738 -0.024 0.000 0.898 165 Q HN 0.374 nan 8.270 nan 0.000 0.426 166 Q N 0.178 119.834 119.800 -0.240 0.000 2.119 166 Q HA -0.142 4.200 4.340 0.002 0.000 0.201 166 Q C 1.954 177.938 176.000 -0.026 0.000 0.972 166 Q CA 1.087 56.754 55.803 -0.227 0.000 0.847 166 Q CB -0.298 28.316 28.738 -0.208 0.000 0.903 166 Q HN 0.140 nan 8.270 nan 0.000 0.433 167 R N 0.461 120.956 120.500 -0.009 0.000 2.120 167 R HA -0.004 4.337 4.340 0.002 0.000 0.234 167 R C 1.968 178.332 176.300 0.106 0.000 1.123 167 R CA 1.318 57.442 56.100 0.040 0.000 0.975 167 R CB -0.272 30.040 30.300 0.020 0.000 0.866 167 R HN 0.202 nan 8.270 nan 0.000 0.446 168 M N -1.544 118.153 119.600 0.162 0.000 2.419 168 M HA 0.057 4.539 4.480 0.002 0.000 0.264 168 M C 1.031 177.612 176.300 0.469 0.000 1.082 168 M CA 0.912 56.389 55.300 0.294 0.000 1.119 168 M CB 0.111 32.921 32.600 0.350 0.000 1.398 168 M HN 0.159 nan 8.290 nan 0.000 0.453 169 F N -1.171 118.865 119.950 0.142 0.000 2.754 169 F HA 0.273 4.801 4.527 0.002 0.000 0.297 169 F C 0.401 176.212 175.800 0.017 0.000 1.122 169 F CA 0.119 58.114 58.000 -0.008 0.000 1.400 169 F CB 0.879 39.609 39.000 -0.450 0.000 1.117 169 F HN -0.178 nan 8.300 nan 0.000 0.587 170 V N 1.699 121.687 119.914 0.125 0.000 4.076 170 V HA 0.212 4.333 4.120 0.002 0.000 0.361 170 V C -2.159 173.969 176.094 0.057 0.000 1.140 170 V CA -0.836 61.490 62.300 0.043 0.000 1.735 170 V CB 0.497 32.367 31.823 0.078 0.000 0.688 170 V HN -0.056 nan 8.190 nan 0.000 0.487 171 P HA -0.115 nan 4.420 nan 0.000 0.216 171 P C 0.898 178.222 177.300 0.039 0.000 1.150 171 P CA 1.796 64.930 63.100 0.056 0.000 0.837 171 P CB 0.047 31.783 31.700 0.061 0.000 0.786 172 D N -1.730 118.687 120.400 0.029 0.000 2.346 172 D HA -0.041 4.600 4.640 0.002 0.000 0.248 172 D C -0.135 176.175 176.300 0.018 0.000 1.173 172 D CA -0.322 53.691 54.000 0.021 0.000 0.878 172 D CB -1.618 39.190 40.800 0.014 0.000 0.919 172 D HN 0.048 nan 8.370 nan 0.000 0.513 173 C N 1.248 120.561 119.300 0.022 0.000 2.499 173 C HA 0.250 4.712 4.460 0.002 0.000 0.386 173 C C -0.930 174.070 174.990 0.016 0.000 1.293 173 C CA -1.482 57.547 59.018 0.018 0.000 1.884 173 C CB 0.671 28.424 27.740 0.021 0.000 2.509 173 C HN 0.212 nan 8.230 nan 0.000 0.566 174 P HA -0.066 nan 4.420 nan 0.000 0.216 174 P C 1.250 178.557 177.300 0.011 0.000 1.153 174 P CA 1.138 64.244 63.100 0.010 0.000 0.844 174 P CB 0.160 31.863 31.700 0.005 0.000 0.787 175 E N -0.745 119.460 120.200 0.008 0.000 2.171 175 E HA -0.144 4.208 4.350 0.002 0.000 0.197 175 E C 1.517 178.129 176.600 0.020 0.000 0.997 175 E CA 0.794 57.200 56.400 0.009 0.000 0.810 175 E CB -1.033 28.667 29.700 0.000 0.000 0.738 175 E HN 0.096 nan 8.360 nan 0.000 0.467 176 L N 0.384 121.621 121.223 0.023 0.000 2.591 176 L HA 0.084 4.425 4.340 0.002 0.000 0.228 176 L C 0.178 177.072 176.870 0.041 0.000 1.133 176 L CA 0.595 55.456 54.840 0.036 0.000 0.880 176 L CB 0.068 42.145 42.059 0.031 0.000 1.033 176 L HN -0.053 nan 8.230 nan 0.000 0.450 177 Q N -0.216 119.603 119.800 0.031 0.000 2.372 177 Q HA 0.577 4.918 4.340 0.002 0.000 0.259 177 Q C 0.127 176.143 176.000 0.026 0.000 0.993 177 Q CA 0.300 56.121 55.803 0.030 0.000 0.854 177 Q CB 1.223 29.974 28.738 0.022 0.000 1.231 177 Q HN 0.351 nan 8.270 nan 0.000 0.462 178 G N 3.458 112.276 108.800 0.030 0.000 2.534 178 G HA2 -0.126 3.835 3.960 0.002 0.000 0.142 178 G HA3 -0.126 3.835 3.960 0.002 0.000 0.142 178 G C 0.195 175.111 174.900 0.026 0.000 1.178 178 G CA 0.129 45.242 45.100 0.021 0.000 1.037 178 G HN 0.498 nan 8.290 nan 0.000 0.474 179 N N 0.927 119.636 118.700 0.016 0.000 2.409 179 N HA 0.082 4.824 4.740 0.002 0.000 0.179 179 N C 2.251 177.800 175.510 0.066 0.000 1.032 179 N CA 1.275 54.332 53.050 0.011 0.000 0.898 179 N CB -0.311 38.153 38.487 -0.039 0.000 0.971 179 N HN 0.460 nan 8.380 nan 0.000 0.441 180 L N 0.018 121.292 121.223 0.085 0.000 2.046 180 L HA -0.055 4.287 4.340 0.002 0.000 0.208 180 L C 2.474 179.484 176.870 0.232 0.000 1.077 180 L CA 1.168 56.110 54.840 0.171 0.000 0.747 180 L CB -0.467 41.674 42.059 0.136 0.000 0.896 180 L HN 0.238 nan 8.230 nan 0.000 0.432 181 S N -0.829 114.956 115.700 0.141 0.000 2.406 181 S HA -0.178 4.293 4.470 0.002 0.000 0.228 181 S C 1.892 176.561 174.600 0.116 0.000 1.020 181 S CA 1.066 59.339 58.200 0.121 0.000 0.965 181 S CB 0.025 63.270 63.200 0.076 0.000 0.798 181 S HN 0.433 nan 8.310 nan 0.000 0.488 182 Q N -0.634 119.227 119.800 0.101 0.000 2.119 182 Q HA -0.058 4.283 4.340 0.002 0.000 0.201 182 Q C 1.786 177.840 176.000 0.089 0.000 0.972 182 Q CA 1.485 57.327 55.803 0.064 0.000 0.847 182 Q CB -0.269 28.483 28.738 0.024 0.000 0.903 182 Q HN 0.681 nan 8.270 nan 0.000 0.433 183 F N 1.208 121.181 119.950 0.039 0.000 2.102 183 F HA -0.179 4.350 4.527 0.003 0.000 0.298 183 F C 1.637 177.597 175.800 0.268 0.000 1.105 183 F CA 1.316 59.379 58.000 0.106 0.000 1.239 183 F CB -0.204 38.883 39.000 0.146 0.000 0.991 183 F HN -0.054 nan 8.300 nan 0.000 0.474 184 L N 0.070 121.323 121.223 0.049 0.000 2.046 184 L HA -0.218 4.124 4.340 0.002 0.000 0.208 184 L C 2.679 179.622 176.870 0.122 0.000 1.077 184 L CA 1.480 56.373 54.840 0.089 0.000 0.747 184 L CB -0.998 41.167 42.059 0.177 0.000 0.896 184 L HN 0.264 nan 8.230 nan 0.000 0.432 185 Q N 0.742 120.593 119.800 0.085 0.000 2.124 185 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 185 Q C 2.274 178.296 176.000 0.036 0.000 0.977 185 Q CA 1.655 57.497 55.803 0.065 0.000 0.850 185 Q CB -0.049 28.718 28.738 0.048 0.000 0.901 185 Q HN 0.434 nan 8.270 nan 0.000 0.429 186 R N -1.019 119.486 120.500 0.010 0.000 2.075 186 R HA -0.087 4.254 4.340 0.002 0.000 0.226 186 R C 2.263 178.624 176.300 0.102 0.000 1.114 186 R CA 0.924 57.037 56.100 0.022 0.000 0.972 186 R CB -0.409 29.842 30.300 -0.082 0.000 0.869 186 R HN 0.233 nan 8.270 nan 0.000 0.437 187 F N 2.054 121.922 119.950 -0.136 0.000 2.126 187 F HA -0.159 4.369 4.527 0.002 0.000 0.299 187 F C 1.692 177.308 175.800 -0.306 0.000 1.096 187 F CA 1.845 59.670 58.000 -0.292 0.000 1.255 187 F CB 0.045 38.684 39.000 -0.602 0.000 0.997 187 F HN 0.087 nan 8.300 nan 0.000 0.479 188 E N -0.298 119.890 120.200 -0.019 0.000 2.409 188 E HA -0.088 4.263 4.350 0.002 0.000 0.198 188 E C 1.868 178.410 176.600 -0.096 0.000 1.024 188 E CA 0.565 56.924 56.400 -0.070 0.000 0.861 188 E CB -0.204 29.530 29.700 0.056 0.000 0.788 188 E HN 0.478 nan 8.360 nan 0.000 0.521 189 A N 0.582 123.359 122.820 -0.072 0.000 2.275 189 A HA 0.128 4.449 4.320 0.002 0.000 0.212 189 A C 0.806 178.355 177.584 -0.058 0.000 1.201 189 A CA -0.199 51.810 52.037 -0.046 0.000 0.843 189 A CB 0.012 19.006 19.000 -0.010 0.000 0.873 189 A HN 0.065 nan 8.150 nan 0.000 0.492 190 L N 1.519 122.668 121.223 -0.124 0.000 2.455 190 L HA 0.016 4.357 4.340 0.002 0.000 0.272 190 L C 2.104 178.939 176.870 -0.059 0.000 1.174 190 L CA -0.553 54.227 54.840 -0.099 0.000 0.869 190 L CB 0.544 42.456 42.059 -0.245 0.000 1.130 190 L HN 0.576 nan 8.230 nan 0.000 0.474 191 E N 4.055 124.248 120.200 -0.012 0.000 2.132 191 E HA -0.301 4.050 4.350 0.002 0.000 0.218 191 E C 1.112 177.700 176.600 -0.020 0.000 1.058 191 E CA 2.020 58.410 56.400 -0.017 0.000 0.882 191 E CB -0.312 29.376 29.700 -0.019 0.000 0.774 191 E HN 0.523 nan 8.360 nan 0.000 0.467 192 K N 0.246 120.639 120.400 -0.012 0.000 2.228 192 K HA 0.112 4.433 4.320 0.002 0.000 0.202 192 K C 2.383 179.004 176.600 0.035 0.000 1.051 192 K CA 0.592 56.873 56.287 -0.011 0.000 0.960 192 K CB -0.101 32.350 32.500 -0.083 0.000 0.743 192 K HN 0.283 nan 8.250 nan 0.000 0.458 193 I N 1.669 122.238 120.570 -0.001 0.000 2.233 193 I HA -0.208 3.964 4.170 0.002 0.000 0.243 193 I C 2.453 178.543 176.117 -0.045 0.000 1.093 193 I CA 1.466 62.734 61.300 -0.053 0.000 1.380 193 I CB -1.411 36.368 38.000 -0.368 0.000 1.067 193 I HN 0.120 nan 8.210 nan 0.000 0.413 194 S N 1.892 117.541 115.700 -0.085 0.000 2.368 194 S HA -0.092 4.380 4.470 0.002 0.000 0.224 194 S C 2.290 176.858 174.600 -0.053 0.000 1.029 194 S CA 0.983 59.129 58.200 -0.090 0.000 0.988 194 S CB -0.749 62.409 63.200 -0.071 0.000 0.838 194 S HN 0.385 nan 8.310 nan 0.000 0.462 195 A N 0.639 123.456 122.820 -0.004 0.000 1.978 195 A HA -0.075 4.247 4.320 0.002 0.000 0.220 195 A C 2.065 179.702 177.584 0.088 0.000 1.170 195 A CA 1.695 53.748 52.037 0.027 0.000 0.636 195 A CB -1.057 17.959 19.000 0.027 0.000 0.810 195 A HN 0.679 nan 8.150 nan 0.000 0.448 196 Y N 0.226 120.485 120.300 -0.068 0.000 2.176 196 Y HA -0.025 4.526 4.550 0.001 0.000 0.291 196 Y C 2.199 178.018 175.900 -0.135 0.000 1.122 196 Y CA 1.590 59.667 58.100 -0.039 0.000 1.128 196 Y CB -0.513 37.943 38.460 -0.006 0.000 1.005 196 Y HN 0.274 nan 8.280 nan 0.000 0.509 197 M N 0.820 120.123 119.600 -0.495 0.000 2.539 197 M HA -0.135 4.347 4.480 0.002 0.000 0.261 197 M C 1.601 177.622 176.300 -0.465 0.000 1.069 197 M CA 1.697 56.367 55.300 -1.050 0.000 1.081 197 M CB -0.367 31.657 32.600 -0.960 0.000 1.412 197 M HN 0.334 nan 8.290 nan 0.000 0.482 198 R N 0.021 120.402 120.500 -0.199 0.000 2.334 198 R HA 0.184 4.525 4.340 0.002 0.000 0.212 198 R C 0.890 177.189 176.300 -0.001 0.000 0.897 198 R CA 0.177 56.237 56.100 -0.067 0.000 1.056 198 R CB -0.112 30.163 30.300 -0.042 0.000 1.046 198 R HN 0.208 nan 8.270 nan 0.000 0.513 199 S N -0.323 115.388 115.700 0.018 0.000 2.617 199 S HA 0.265 4.736 4.470 0.002 0.000 0.259 199 S C 1.294 175.948 174.600 0.090 0.000 1.301 199 S CA -0.247 57.999 58.200 0.078 0.000 0.984 199 S CB 1.361 64.654 63.200 0.155 0.000 0.954 199 S HN 0.245 nan 8.310 nan 0.000 0.572 200 G N 0.369 109.222 108.800 0.089 0.000 2.464 200 G HA2 -0.077 3.885 3.960 0.002 0.000 0.217 200 G HA3 -0.077 3.885 3.960 0.002 0.000 0.217 200 G C 1.551 176.507 174.900 0.094 0.000 1.138 200 G CA 0.306 45.454 45.100 0.080 0.000 0.793 200 G HN 0.879 nan 8.290 nan 0.000 0.539 201 R N -0.984 119.593 120.500 0.129 0.000 2.193 201 R HA 0.144 4.486 4.340 0.002 0.000 0.213 201 R C 0.788 177.174 176.300 0.145 0.000 1.055 201 R CA -0.389 55.799 56.100 0.147 0.000 0.995 201 R CB -0.565 29.854 30.300 0.198 0.000 0.893 201 R HN 0.199 nan 8.270 nan 0.000 0.459 202 F N 4.006 123.909 119.950 -0.077 0.000 2.578 202 F HA 0.090 4.618 4.527 0.001 0.000 0.376 202 F C 0.146 175.917 175.800 -0.048 0.000 1.085 202 F CA -0.378 57.483 58.000 -0.232 0.000 1.260 202 F CB 0.636 39.364 39.000 -0.452 0.000 1.095 202 F HN 0.046 nan 8.300 nan 0.000 0.573 203 M N 6.125 125.245 119.600 -0.800 0.000 2.124 203 M HA 0.347 4.829 4.480 0.002 0.000 0.280 203 M C -0.434 175.450 176.300 -0.693 0.000 0.954 203 M CA -0.720 54.257 55.300 -0.539 0.000 0.958 203 M CB 1.929 34.409 32.600 -0.199 0.000 1.611 203 M HN 0.690 nan 8.290 nan 0.000 0.449 204 K N 2.324 122.396 120.400 -0.548 0.000 2.444 204 K HA 0.508 4.830 4.320 0.002 0.000 0.193 204 K C -0.339 176.113 176.600 -0.246 0.000 1.024 204 K CA 0.546 56.624 56.287 -0.347 0.000 1.077 204 K CB 0.350 32.817 32.500 -0.054 0.000 0.833 204 K HN 0.876 nan 8.250 nan 0.000 0.517 205 A N 1.440 124.129 122.820 -0.218 0.000 2.612 205 A HA 0.492 4.814 4.320 0.002 0.000 0.293 205 A C -2.933 174.562 177.584 -0.150 0.000 1.075 205 A CA -1.331 50.594 52.037 -0.187 0.000 0.680 205 A CB 1.398 20.297 19.000 -0.169 0.000 1.279 205 A HN 0.035 nan 8.150 nan 0.000 0.411 206 P HA 0.471 nan 4.420 nan 0.000 0.279 206 P C 0.308 177.474 177.300 -0.222 0.000 1.252 206 P CA -0.408 62.565 63.100 -0.213 0.000 0.811 206 P CB 1.112 32.670 31.700 -0.237 0.000 1.035 207 I N -0.354 120.036 120.570 -0.300 0.000 2.584 207 I HA -0.047 4.124 4.170 0.002 0.000 0.255 207 I C 0.725 176.531 176.117 -0.520 0.000 1.145 207 I CA 1.158 62.197 61.300 -0.434 0.000 1.462 207 I CB -0.161 37.501 38.000 -0.564 0.000 1.102 207 I HN 0.182 nan 8.210 nan 0.000 0.433 208 F N -1.372 118.501 119.950 -0.128 0.000 2.613 208 F HA 0.285 4.814 4.527 0.003 0.000 0.342 208 F C 0.188 175.906 175.800 -0.136 0.000 1.066 208 F CA -1.283 56.646 58.000 -0.117 0.000 1.002 208 F CB 0.254 38.975 39.000 -0.465 0.000 1.319 208 F HN -0.114 nan 8.300 nan 0.000 0.495 209 W N 0.804 122.135 121.300 0.052 0.000 2.079 209 W HA -0.001 4.660 4.660 0.002 0.000 0.354 209 W C 0.339 176.597 176.519 -0.435 0.000 1.302 209 W CA -0.381 56.754 57.345 -0.350 0.000 1.281 209 W CB 0.435 29.817 29.460 -0.130 0.000 1.165 209 W HN 0.576 nan 8.180 nan 0.000 0.603 210 Y N 0.586 120.219 120.300 -1.111 0.000 2.403 210 Y HA -0.229 4.323 4.550 0.002 0.000 0.291 210 Y C 2.623 178.331 175.900 -0.320 0.000 1.143 210 Y CA 1.923 59.483 58.100 -0.901 0.000 1.257 210 Y CB -1.163 36.277 38.460 -1.701 0.000 0.984 210 Y HN 0.287 nan 8.280 nan 0.000 0.550 211 T N -2.170 112.416 114.554 0.053 0.000 3.113 211 T HA 0.344 4.695 4.350 0.002 0.000 0.256 211 T C 0.985 175.791 174.700 0.177 0.000 1.131 211 T CA 0.193 62.469 62.100 0.294 0.000 1.074 211 T CB -0.523 68.616 68.868 0.451 0.000 0.944 211 T HN 0.257 nan 8.240 nan 0.000 0.516 212 A N 1.871 124.707 122.820 0.027 0.000 2.407 212 A HA 0.540 4.861 4.320 0.002 0.000 0.248 212 A C 1.153 178.592 177.584 -0.240 0.000 1.082 212 A CA -0.568 51.305 52.037 -0.273 0.000 0.785 212 A CB 0.090 18.646 19.000 -0.740 0.000 1.020 212 A HN 0.339 nan 8.150 nan 0.000 0.489 213 L N -0.022 121.013 121.223 -0.313 0.000 2.627 213 L HA 0.115 4.457 4.340 0.002 0.000 0.233 213 L C -0.226 176.367 176.870 -0.462 0.000 1.144 213 L CA 0.793 55.440 54.840 -0.323 0.000 0.892 213 L CB -1.627 40.263 42.059 -0.283 0.000 1.039 213 L HN 0.824 nan 8.230 nan 0.000 0.442 214 W N 1.451 122.396 121.300 -0.592 0.000 3.405 214 W HA 0.317 4.980 4.660 0.004 0.000 0.329 214 W C -0.087 176.331 176.519 -0.169 0.000 1.142 214 W CA -0.995 56.091 57.345 -0.431 0.000 1.235 214 W CB 0.756 29.895 29.460 -0.536 0.000 1.341 214 W HN 0.099 nan 8.180 nan 0.000 0.481 215 N N 4.651 122.677 118.700 -1.123 0.000 2.472 215 N HA -0.305 4.437 4.740 0.002 0.000 0.294 215 N C -1.063 174.154 175.510 -0.487 0.000 1.496 215 N CA 2.011 54.455 53.050 -1.009 0.000 0.716 215 N CB -0.502 36.910 38.487 -1.792 0.000 0.993 215 N HN 0.868 nan 8.380 nan 0.000 0.470 216 N N 1.268 119.749 118.700 -0.364 0.000 3.522 216 N HA 0.575 5.316 4.740 0.002 0.000 0.328 216 N C -1.348 174.042 175.510 -0.200 0.000 1.623 216 N CA -0.801 52.090 53.050 -0.265 0.000 0.812 216 N CB 0.831 39.176 38.487 -0.237 0.000 2.008 216 N HN 0.611 nan 8.380 nan 0.000 0.601 217 K N 0.000 120.327 120.400 -0.122 0.000 2.780 217 K HA 0.000 4.321 4.320 0.002 0.000 0.191 217 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 217 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543