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 1wxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRFAVLGHP VAHSLSPAMH AFALESLGLE GSYEAWDTPL EALPGRLKEV DATA SEQUENCE RRAFRGVNLT LPLKEAALAH LDWVSPEAQR IGAVNTVLQV EGRLFGFNTD DATA SEQUENCE APGFLEALKA GGIPLKGPAL VLGAGGAGRA VAFALREAGL EVWVWNRTPQ DATA SEQUENCE RALALAEEFG LRAVPLEKAR EARLLVNATR VGLEDPSASP LPAELFPEEG DATA SEQUENCE AAVDLVYRPL WTRFLREAKA KGLKVQTGLP MLAWQGALAF RLWTGLLPDP DATA SEQUENCE SGMEEAARRA LGV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 L N 1.546 122.579 121.223 -0.317 0.000 3.634 2 L HA -0.202 4.142 4.340 0.007 0.000 0.647 2 L C -0.361 176.106 176.870 -0.671 0.000 1.199 2 L CA 0.656 55.181 54.840 -0.525 0.000 1.027 2 L CB -1.183 40.828 42.059 -0.080 0.000 1.511 2 L HN 0.802 nan 8.230 nan 0.000 0.855 3 R N 1.924 121.870 120.500 -0.924 0.000 2.439 3 R HA 0.741 5.085 4.340 0.007 0.000 0.310 3 R C -0.763 175.091 176.300 -0.743 0.000 0.955 3 R CA -0.444 55.245 56.100 -0.685 0.000 0.853 3 R CB 1.199 31.075 30.300 -0.707 0.000 1.171 3 R HN 0.171 nan 8.270 nan 0.000 0.449 4 F N 1.521 121.412 119.950 -0.097 0.000 2.712 4 F HA 0.863 5.394 4.527 0.006 0.000 0.367 4 F C 0.121 175.697 175.800 -0.374 0.000 1.132 4 F CA -0.821 57.002 58.000 -0.295 0.000 1.066 4 F CB 1.926 40.579 39.000 -0.578 0.000 1.416 4 F HN 0.568 nan 8.300 nan 0.000 0.515 5 A N -0.071 122.363 122.820 -0.643 0.000 2.569 5 A HA 0.550 4.874 4.320 0.007 0.000 0.292 5 A C -2.265 174.990 177.584 -0.547 0.000 1.032 5 A CA -0.636 51.013 52.037 -0.648 0.000 0.669 5 A CB 1.039 19.947 19.000 -0.155 0.000 1.290 5 A HN 0.815 nan 8.150 nan 0.000 0.422 6 V N 2.767 122.570 119.914 -0.183 0.000 2.347 6 V HA 0.623 4.747 4.120 0.007 0.000 0.280 6 V C -0.776 175.361 176.094 0.073 0.000 1.021 6 V CA -0.558 61.808 62.300 0.110 0.000 0.847 6 V CB 0.635 32.680 31.823 0.370 0.000 0.990 6 V HN 0.686 nan 8.190 nan 0.000 0.444 7 L N 7.764 128.991 121.223 0.008 0.000 2.264 7 L HA 0.880 5.224 4.340 0.007 0.000 0.289 7 L C 0.622 177.493 176.870 0.001 0.000 1.044 7 L CA 0.104 54.907 54.840 -0.062 0.000 0.807 7 L CB 1.081 43.025 42.059 -0.193 0.000 1.192 7 L HN 0.825 nan 8.230 nan 0.000 0.425 8 G N 0.998 109.815 108.800 0.029 0.000 2.576 8 G HA2 0.430 4.394 3.960 0.007 0.000 0.290 8 G HA3 0.430 4.394 3.960 0.007 0.000 0.290 8 G C -2.230 172.748 174.900 0.130 0.000 1.442 8 G CA -0.482 44.660 45.100 0.071 0.000 0.792 8 G HN 0.551 nan 8.290 nan 0.000 0.491 9 H N 1.046 120.121 119.070 0.009 0.000 3.108 9 H HA 0.588 5.148 4.556 0.006 0.000 0.301 9 H C -2.438 172.904 175.328 0.024 0.000 1.139 9 H CA -1.030 55.026 56.048 0.012 0.000 1.552 9 H CB 1.998 31.754 29.762 -0.009 0.000 1.663 9 H HN 0.526 nan 8.280 nan 0.000 0.517 10 P HA 0.237 nan 4.420 nan 0.000 0.284 10 P C -0.078 177.242 177.300 0.034 0.000 1.287 10 P CA -0.621 62.426 63.100 -0.089 0.000 0.824 10 P CB 2.508 34.142 31.700 -0.111 0.000 1.180 11 V N -5.211 114.737 119.914 0.057 0.000 3.432 11 V HA 0.328 4.452 4.120 0.007 0.000 0.290 11 V C 1.857 177.984 176.094 0.055 0.000 1.591 11 V CA 0.608 62.965 62.300 0.095 0.000 1.069 11 V CB -0.678 31.222 31.823 0.129 0.000 0.892 11 V HN 0.501 nan 8.190 nan 0.000 0.436 12 A N 1.182 123.982 122.820 -0.034 0.000 1.971 12 A HA -0.263 4.061 4.320 0.007 0.000 0.222 12 A C 1.578 178.912 177.584 -0.417 0.000 1.182 12 A CA 2.773 54.660 52.037 -0.250 0.000 0.649 12 A CB -0.863 17.901 19.000 -0.393 0.000 0.818 12 A HN 0.905 nan 8.150 nan 0.000 0.458 13 H N -1.471 117.650 119.070 0.085 0.000 2.475 13 H HA 0.403 4.963 4.556 0.006 0.000 0.276 13 H C 0.402 175.806 175.328 0.126 0.000 1.126 13 H CA 0.193 56.297 56.048 0.093 0.000 1.023 13 H CB 0.170 29.977 29.762 0.073 0.000 1.669 13 H HN 0.322 nan 8.280 nan 0.000 0.573 14 S N 0.776 116.595 115.700 0.198 0.000 2.558 14 S HA 0.027 4.500 4.470 0.007 0.000 0.288 14 S C 1.205 175.922 174.600 0.194 0.000 1.318 14 S CA -0.334 57.997 58.200 0.219 0.000 1.056 14 S CB 0.440 63.776 63.200 0.228 0.000 0.853 14 S HN 0.552 nan 8.310 nan 0.000 0.505 15 L N 4.059 125.384 121.223 0.171 0.000 2.592 15 L HA 0.069 4.413 4.340 0.007 0.000 0.227 15 L C 2.352 179.248 176.870 0.045 0.000 1.127 15 L CA 0.005 54.897 54.840 0.087 0.000 0.884 15 L CB -0.425 41.643 42.059 0.016 0.000 1.065 15 L HN 0.606 nan 8.230 nan 0.000 0.457 16 S N 1.141 116.901 115.700 0.100 0.000 2.353 16 S HA -0.112 4.362 4.470 0.007 0.000 0.222 16 S C -0.440 174.101 174.600 -0.099 0.000 1.035 16 S CA 1.517 59.746 58.200 0.048 0.000 1.025 16 S CB -0.938 62.389 63.200 0.211 0.000 0.902 16 S HN 0.267 nan 8.310 nan 0.000 0.440 17 P HA -0.140 nan 4.420 nan 0.000 0.216 17 P C 1.404 178.753 177.300 0.081 0.000 1.154 17 P CA 1.674 64.874 63.100 0.166 0.000 0.865 17 P CB -0.112 31.751 31.700 0.272 0.000 0.789 18 A N -1.199 121.652 122.820 0.051 0.000 1.855 18 A HA -0.195 4.129 4.320 0.007 0.000 0.215 18 A C 2.199 179.777 177.584 -0.011 0.000 1.191 18 A CA 1.949 54.004 52.037 0.030 0.000 0.613 18 A CB -1.422 17.587 19.000 0.013 0.000 0.829 18 A HN 0.082 nan 8.150 nan 0.000 0.442 19 M N -1.195 118.345 119.600 -0.099 0.000 2.080 19 M HA -0.164 4.320 4.480 0.007 0.000 0.260 19 M C 2.174 178.350 176.300 -0.208 0.000 1.068 19 M CA 1.556 56.738 55.300 -0.197 0.000 1.109 19 M CB -0.806 31.590 32.600 -0.339 0.000 1.342 19 M HN 0.498 nan 8.290 nan 0.000 0.405 20 H N -0.306 118.652 119.070 -0.186 0.000 2.423 20 H HA 0.028 4.588 4.556 0.006 0.000 0.297 20 H C 2.242 177.558 175.328 -0.020 0.000 1.075 20 H CA 1.524 57.478 56.048 -0.156 0.000 1.342 20 H CB -0.194 29.373 29.762 -0.324 0.000 1.395 20 H HN 0.414 nan 8.280 nan 0.000 0.530 21 A N 1.175 124.073 122.820 0.129 0.000 1.902 21 A HA -0.196 4.128 4.320 0.007 0.000 0.217 21 A C 2.263 179.882 177.584 0.059 0.000 1.181 21 A CA 1.382 53.497 52.037 0.131 0.000 0.623 21 A CB -1.023 18.053 19.000 0.126 0.000 0.818 21 A HN 0.403 nan 8.150 nan 0.000 0.443 22 F N 0.843 120.740 119.950 -0.089 0.000 2.186 22 F HA 0.061 4.592 4.527 0.006 0.000 0.299 22 F C 2.377 178.057 175.800 -0.200 0.000 1.090 22 F CA 0.978 58.899 58.000 -0.131 0.000 1.307 22 F CB -0.325 38.580 39.000 -0.158 0.000 1.019 22 F HN 0.251 nan 8.300 nan 0.000 0.489 23 A N 1.317 123.897 122.820 -0.400 0.000 1.845 23 A HA -0.150 4.174 4.320 0.007 0.000 0.215 23 A C 2.273 179.482 177.584 -0.625 0.000 1.195 23 A CA 2.002 53.607 52.037 -0.721 0.000 0.616 23 A CB -1.302 17.078 19.000 -1.034 0.000 0.832 23 A HN 0.491 nan 8.150 nan 0.000 0.443 24 L N -0.685 120.363 121.223 -0.292 0.000 1.990 24 L HA -0.241 4.103 4.340 0.007 0.000 0.213 24 L C 2.843 179.655 176.870 -0.096 0.000 1.072 24 L CA 1.917 56.758 54.840 0.003 0.000 0.755 24 L CB -0.580 41.599 42.059 0.200 0.000 0.889 24 L HN 0.510 nan 8.230 nan 0.000 0.432 25 E N 0.409 120.512 120.200 -0.162 0.000 2.051 25 E HA -0.231 4.123 4.350 0.007 0.000 0.192 25 E C 2.274 178.715 176.600 -0.265 0.000 0.991 25 E CA 1.880 58.180 56.400 -0.166 0.000 0.799 25 E CB -0.079 29.540 29.700 -0.135 0.000 0.748 25 E HN 0.524 nan 8.360 nan 0.000 0.449 26 S N 0.075 115.459 115.700 -0.527 0.000 2.440 26 S HA -0.099 4.375 4.470 0.007 0.000 0.238 26 S C 1.997 176.413 174.600 -0.307 0.000 1.010 26 S CA 0.865 58.742 58.200 -0.539 0.000 0.972 26 S CB -0.339 62.241 63.200 -1.033 0.000 0.774 26 S HN 0.310 nan 8.310 nan 0.000 0.501 27 L N 0.902 121.975 121.223 -0.251 0.000 2.667 27 L HA 0.364 4.708 4.340 0.007 0.000 0.232 27 L C 1.467 178.310 176.870 -0.045 0.000 1.138 27 L CA 0.131 54.903 54.840 -0.114 0.000 0.921 27 L CB -0.456 41.570 42.059 -0.055 0.000 1.180 27 L HN 0.526 nan 8.230 nan 0.000 0.487 28 G N 1.496 110.260 108.800 -0.061 0.000 2.323 28 G HA2 -0.274 3.690 3.960 0.007 0.000 0.292 28 G HA3 -0.274 3.690 3.960 0.007 0.000 0.292 28 G C -0.184 174.726 174.900 0.016 0.000 1.040 28 G CA 0.175 45.261 45.100 -0.022 0.000 0.942 28 G HN 0.265 nan 8.290 nan 0.000 0.506 29 L N -0.613 120.635 121.223 0.041 0.000 2.342 29 L HA 0.610 4.954 4.340 0.007 0.000 0.271 29 L C -0.003 176.922 176.870 0.092 0.000 1.008 29 L CA -1.218 53.677 54.840 0.092 0.000 0.818 29 L CB 1.655 43.823 42.059 0.182 0.000 1.296 29 L HN -0.015 nan 8.230 nan 0.000 0.427 30 E N 1.474 121.722 120.200 0.080 0.000 2.216 30 E HA 0.731 5.085 4.350 0.007 0.000 0.279 30 E C -0.012 176.642 176.600 0.089 0.000 0.997 30 E CA -0.129 56.310 56.400 0.065 0.000 0.817 30 E CB 2.094 31.812 29.700 0.030 0.000 1.096 30 E HN 0.799 nan 8.360 nan 0.000 0.393 31 G N 0.606 109.465 108.800 0.098 0.000 2.317 31 G HA2 0.388 4.352 3.960 0.007 0.000 0.293 31 G HA3 0.388 4.352 3.960 0.007 0.000 0.293 31 G C -1.240 173.747 174.900 0.146 0.000 1.287 31 G CA -0.111 45.054 45.100 0.108 0.000 0.850 31 G HN 0.636 nan 8.290 nan 0.000 0.515 32 S N -1.702 114.104 115.700 0.176 0.000 2.570 32 S HA 0.765 5.239 4.470 0.007 0.000 0.270 32 S C -1.870 172.954 174.600 0.374 0.000 1.149 32 S CA -0.780 57.552 58.200 0.220 0.000 0.837 32 S CB 2.404 65.660 63.200 0.093 0.000 1.124 32 S HN 1.984 nan 8.310 nan 0.000 0.465 33 Y N 1.451 121.895 120.300 0.241 0.000 2.301 33 Y HA 0.448 5.002 4.550 0.006 0.000 0.325 33 Y C -1.048 174.975 175.900 0.204 0.000 1.103 33 Y CA -0.516 57.745 58.100 0.270 0.000 1.182 33 Y CB 1.149 39.783 38.460 0.290 0.000 1.139 33 Y HN 0.985 nan 8.280 nan 0.000 0.443 34 E N 4.092 124.434 120.200 0.236 0.000 2.277 34 E HA 0.849 5.203 4.350 0.007 0.000 0.266 34 E C -1.264 175.452 176.600 0.194 0.000 0.901 34 E CA -1.417 55.118 56.400 0.225 0.000 0.782 34 E CB 2.378 32.150 29.700 0.120 0.000 1.228 34 E HN 0.677 nan 8.360 nan 0.000 0.424 35 A N 2.528 125.477 122.820 0.215 0.000 2.409 35 A HA 0.240 4.564 4.320 0.007 0.000 0.267 35 A C -1.295 176.424 177.584 0.224 0.000 1.127 35 A CA -0.470 51.695 52.037 0.212 0.000 0.795 35 A CB -0.075 19.033 19.000 0.180 0.000 1.061 35 A HN 0.638 nan 8.150 nan 0.000 0.502 36 W N 3.806 125.104 121.300 -0.004 0.000 2.413 36 W HA 0.350 5.014 4.660 0.007 0.000 0.308 36 W C -0.749 175.763 176.519 -0.012 0.000 0.997 36 W CA -1.683 55.646 57.345 -0.027 0.000 1.447 36 W CB 0.404 29.803 29.460 -0.102 0.000 1.263 36 W HN 0.836 nan 8.180 nan 0.000 0.416 37 D N 2.879 123.501 120.400 0.369 0.000 2.586 37 D HA 0.078 4.722 4.640 0.007 0.000 0.234 37 D C -0.327 176.044 176.300 0.119 0.000 1.132 37 D CA 1.640 55.779 54.000 0.230 0.000 0.860 37 D CB 0.790 41.724 40.800 0.224 0.000 1.159 37 D HN 0.136 nan 8.370 nan 0.000 0.490 38 T N 5.081 119.653 114.554 0.031 0.000 3.187 38 T HA 0.323 4.677 4.350 0.007 0.000 0.328 38 T C -2.581 172.030 174.700 -0.149 0.000 0.951 38 T CA -1.035 60.978 62.100 -0.144 0.000 1.049 38 T CB 1.708 70.391 68.868 -0.308 0.000 1.015 38 T HN 0.184 nan 8.240 nan 0.000 0.461 39 P HA 0.244 nan 4.420 nan 0.000 0.272 39 P C 1.183 178.318 177.300 -0.275 0.000 1.240 39 P CA -0.665 62.112 63.100 -0.538 0.000 0.791 39 P CB 0.819 32.127 31.700 -0.653 0.000 0.978 40 L N 1.162 122.259 121.223 -0.210 0.000 2.043 40 L HA -0.269 4.075 4.340 0.007 0.000 0.212 40 L C 1.804 178.586 176.870 -0.147 0.000 1.075 40 L CA 1.995 56.751 54.840 -0.140 0.000 0.752 40 L CB -0.282 41.726 42.059 -0.086 0.000 0.891 40 L HN 0.328 nan 8.230 nan 0.000 0.432 41 E N -0.089 120.026 120.200 -0.141 0.000 2.204 41 E HA -0.109 4.245 4.350 0.007 0.000 0.194 41 E C 1.817 178.339 176.600 -0.130 0.000 0.989 41 E CA 1.088 57.421 56.400 -0.113 0.000 0.824 41 E CB -0.182 29.463 29.700 -0.091 0.000 0.756 41 E HN 0.582 nan 8.360 nan 0.000 0.477 42 A N -0.159 122.562 122.820 -0.166 0.000 2.238 42 A HA 0.076 4.400 4.320 0.007 0.000 0.208 42 A C 1.807 179.253 177.584 -0.229 0.000 1.177 42 A CA 0.093 52.025 52.037 -0.175 0.000 0.804 42 A CB -0.283 18.610 19.000 -0.177 0.000 0.823 42 A HN 0.269 nan 8.150 nan 0.000 0.482 43 L N -0.041 121.034 121.223 -0.247 0.000 2.179 43 L HA 0.124 4.468 4.340 0.007 0.000 0.208 43 L C -0.984 175.682 176.870 -0.341 0.000 1.096 43 L CA 1.461 56.112 54.840 -0.314 0.000 0.779 43 L CB -0.598 41.266 42.059 -0.326 0.000 0.922 43 L HN 0.090 nan 8.230 nan 0.000 0.443 44 P HA -0.138 nan 4.420 nan 0.000 0.216 44 P C 1.548 178.776 177.300 -0.119 0.000 1.153 44 P CA 1.929 64.916 63.100 -0.188 0.000 0.858 44 P CB -0.330 31.354 31.700 -0.027 0.000 0.789 45 G N -0.800 107.924 108.800 -0.126 0.000 2.403 45 G HA2 -0.227 3.737 3.960 0.007 0.000 0.216 45 G HA3 -0.227 3.737 3.960 0.007 0.000 0.216 45 G C 1.763 176.571 174.900 -0.154 0.000 1.154 45 G CA 0.543 45.583 45.100 -0.100 0.000 0.784 45 G HN 0.142 nan 8.290 nan 0.000 0.538 46 R N 0.209 120.548 120.500 -0.268 0.000 2.080 46 R HA 0.043 4.387 4.340 0.007 0.000 0.236 46 R C 2.603 178.704 176.300 -0.331 0.000 1.137 46 R CA 1.211 57.048 56.100 -0.438 0.000 0.943 46 R CB -0.645 29.297 30.300 -0.597 0.000 0.846 46 R HN 0.372 nan 8.270 nan 0.000 0.431 47 L N 0.373 121.445 121.223 -0.251 0.000 2.187 47 L HA -0.213 4.131 4.340 0.007 0.000 0.213 47 L C 2.289 179.113 176.870 -0.077 0.000 1.100 47 L CA 1.477 56.222 54.840 -0.157 0.000 0.765 47 L CB -0.440 41.548 42.059 -0.119 0.000 0.904 47 L HN 0.235 nan 8.230 nan 0.000 0.437 48 K N 0.096 120.459 120.400 -0.061 0.000 2.097 48 K HA -0.147 4.177 4.320 0.007 0.000 0.205 48 K C 1.964 178.577 176.600 0.021 0.000 1.050 48 K CA 1.190 57.471 56.287 -0.011 0.000 0.938 48 K CB -0.019 32.478 32.500 -0.006 0.000 0.718 48 K HN 0.403 nan 8.250 nan 0.000 0.442 49 E N 0.504 120.716 120.200 0.020 0.000 2.072 49 E HA -0.140 4.213 4.350 0.007 0.000 0.191 49 E C 2.043 178.762 176.600 0.199 0.000 0.985 49 E CA 0.985 57.463 56.400 0.130 0.000 0.801 49 E CB -0.026 29.796 29.700 0.203 0.000 0.750 49 E HN 0.002 nan 8.360 nan 0.000 0.452 50 V N 1.461 121.418 119.914 0.072 0.000 2.282 50 V HA -0.319 3.805 4.120 0.007 0.000 0.249 50 V C 2.241 178.435 176.094 0.167 0.000 1.057 50 V CA 1.996 64.360 62.300 0.107 0.000 1.032 50 V CB -0.541 31.235 31.823 -0.078 0.000 0.645 50 V HN 0.217 nan 8.190 nan 0.000 0.447 51 R N -0.423 120.129 120.500 0.087 0.000 2.159 51 R HA -0.114 4.230 4.340 0.007 0.000 0.237 51 R C 2.290 178.633 176.300 0.071 0.000 1.131 51 R CA 1.019 57.163 56.100 0.072 0.000 0.982 51 R CB -0.197 30.129 30.300 0.043 0.000 0.868 51 R HN 0.423 nan 8.270 nan 0.000 0.453 52 R N -1.272 119.281 120.500 0.088 0.000 2.290 52 R HA 0.181 4.525 4.340 0.007 0.000 0.197 52 R C 0.979 177.296 176.300 0.028 0.000 0.913 52 R CA 0.776 56.910 56.100 0.056 0.000 1.040 52 R CB 0.995 31.330 30.300 0.058 0.000 0.992 52 R HN 0.174 nan 8.270 nan 0.000 0.500 53 A N -0.656 122.200 122.820 0.060 0.000 2.736 53 A HA 0.310 4.634 4.320 0.007 0.000 0.222 53 A C -0.407 176.961 177.584 -0.359 0.000 1.267 53 A CA -0.355 51.602 52.037 -0.134 0.000 1.026 53 A CB 0.533 19.423 19.000 -0.184 0.000 1.281 53 A HN 0.041 nan 8.150 nan 0.000 0.577 54 F N -0.046 119.834 119.950 -0.118 0.000 2.482 54 F HA 0.596 5.127 4.527 0.007 0.000 0.331 54 F C 1.174 176.813 175.800 -0.267 0.000 1.115 54 F CA -0.939 56.928 58.000 -0.222 0.000 0.955 54 F CB 1.888 40.788 39.000 -0.166 0.000 1.136 54 F HN 0.081 nan 8.300 nan 0.000 0.452 55 R N 1.822 122.120 120.500 -0.336 0.000 2.115 55 R HA 0.275 4.619 4.340 0.007 0.000 0.230 55 R C 0.223 176.375 176.300 -0.246 0.000 1.111 55 R CA 1.104 57.010 56.100 -0.323 0.000 0.976 55 R CB -0.278 29.681 30.300 -0.567 0.000 0.870 55 R HN 0.839 nan 8.270 nan 0.000 0.445 56 G N -1.517 107.039 108.800 -0.407 0.000 2.579 56 G HA2 0.460 4.424 3.960 0.007 0.000 0.292 56 G HA3 0.460 4.424 3.960 0.007 0.000 0.292 56 G C -1.725 172.914 174.900 -0.434 0.000 1.484 56 G CA -0.223 44.572 45.100 -0.509 0.000 0.813 56 G HN 0.499 nan 8.290 nan 0.000 0.515 57 V N -1.783 118.122 119.914 -0.014 0.000 3.049 57 V HA 0.787 4.911 4.120 0.007 0.000 0.309 57 V C -1.177 175.169 176.094 0.419 0.000 1.148 57 V CA -1.434 60.893 62.300 0.045 0.000 0.990 57 V CB 2.103 33.865 31.823 -0.101 0.000 1.039 57 V HN 0.663 nan 8.190 nan 0.000 0.430 58 N N 1.873 120.792 118.700 0.365 0.000 2.456 58 N HA 0.751 5.495 4.740 0.007 0.000 0.296 58 N C -1.390 174.246 175.510 0.211 0.000 1.102 58 N CA -0.342 52.940 53.050 0.385 0.000 0.924 58 N CB 1.823 40.590 38.487 0.467 0.000 1.186 58 N HN 0.591 nan 8.380 nan 0.000 0.492 59 L N 0.918 122.247 121.223 0.177 0.000 2.365 59 L HA 0.520 4.864 4.340 0.007 0.000 0.273 59 L C 0.837 177.773 176.870 0.110 0.000 1.000 59 L CA -0.447 54.455 54.840 0.103 0.000 0.819 59 L CB 1.377 43.476 42.059 0.067 0.000 1.284 59 L HN 0.717 nan 8.230 nan 0.000 0.418 60 T N -0.421 114.188 114.554 0.092 0.000 2.676 60 T HA 0.581 4.935 4.350 0.007 0.000 0.269 60 T C -0.088 174.651 174.700 0.066 0.000 0.952 60 T CA -0.962 61.195 62.100 0.095 0.000 1.040 60 T CB 0.617 69.557 68.868 0.120 0.000 1.352 60 T HN 0.149 nan 8.240 nan 0.000 0.554 61 L N 3.039 124.301 121.223 0.064 0.000 2.525 61 L HA 0.260 4.604 4.340 0.007 0.000 0.278 61 L C -1.794 175.114 176.870 0.064 0.000 1.218 61 L CA -0.850 54.020 54.840 0.050 0.000 0.878 61 L CB -0.091 41.992 42.059 0.041 0.000 1.127 61 L HN 0.655 nan 8.230 nan 0.000 0.492 62 P HA 0.260 nan 4.420 nan 0.000 0.249 62 P C 0.323 177.626 177.300 0.005 0.000 1.846 62 P CA -0.169 62.949 63.100 0.030 0.000 1.138 62 P CB 0.407 32.129 31.700 0.036 0.000 1.840 63 L N -0.554 120.669 121.223 0.000 0.000 2.537 63 L HA 0.208 4.552 4.340 0.007 0.000 0.224 63 L C 2.115 178.976 176.870 -0.015 0.000 1.065 63 L CA 0.155 54.978 54.840 -0.028 0.000 0.860 63 L CB -0.407 41.620 42.059 -0.052 0.000 1.086 63 L HN -0.040 nan 8.230 nan 0.000 0.482 64 K N 1.279 121.685 120.400 0.009 0.000 2.144 64 K HA -0.244 4.080 4.320 0.007 0.000 0.209 64 K C 1.641 178.245 176.600 0.006 0.000 1.047 64 K CA 1.985 58.283 56.287 0.019 0.000 0.927 64 K CB -0.137 32.382 32.500 0.031 0.000 0.716 64 K HN 0.447 nan 8.250 nan 0.000 0.454 65 E N -0.063 120.136 120.200 -0.001 0.000 2.216 65 E HA 0.020 4.374 4.350 0.007 0.000 0.192 65 E C 1.937 178.537 176.600 -0.000 0.000 0.973 65 E CA 0.494 56.890 56.400 -0.006 0.000 0.851 65 E CB 0.126 29.820 29.700 -0.010 0.000 0.804 65 E HN 0.319 nan 8.360 nan 0.000 0.477 66 A N 1.416 124.237 122.820 0.001 0.000 2.066 66 A HA 0.083 4.407 4.320 0.007 0.000 0.218 66 A C 2.306 179.928 177.584 0.064 0.000 1.157 66 A CA 1.114 53.166 52.037 0.024 0.000 0.670 66 A CB -0.350 18.648 19.000 -0.003 0.000 0.804 66 A HN 0.251 nan 8.150 nan 0.000 0.453 67 A N -0.067 122.762 122.820 0.015 0.000 1.933 67 A HA -0.052 4.272 4.320 0.007 0.000 0.218 67 A C 1.924 179.556 177.584 0.081 0.000 1.175 67 A CA 1.621 53.672 52.037 0.023 0.000 0.628 67 A CB -0.545 18.450 19.000 -0.007 0.000 0.814 67 A HN 0.398 nan 8.150 nan 0.000 0.444 68 L N -0.258 120.984 121.223 0.032 0.000 2.021 68 L HA -0.266 4.078 4.340 0.007 0.000 0.215 68 L C 2.946 179.809 176.870 -0.013 0.000 1.074 68 L CA 2.144 56.977 54.840 -0.012 0.000 0.760 68 L CB -0.854 41.177 42.059 -0.047 0.000 0.889 68 L HN 0.410 nan 8.230 nan 0.000 0.433 69 A N -1.741 121.085 122.820 0.010 0.000 2.070 69 A HA -0.177 4.147 4.320 0.007 0.000 0.220 69 A C 1.344 178.807 177.584 -0.202 0.000 1.159 69 A CA 1.293 53.266 52.037 -0.107 0.000 0.656 69 A CB -0.868 18.034 19.000 -0.164 0.000 0.800 69 A HN 0.607 nan 8.150 nan 0.000 0.453 70 H N -1.115 117.918 119.070 -0.063 0.000 2.524 70 H HA 0.554 5.114 4.556 0.006 0.000 0.299 70 H C -0.402 174.886 175.328 -0.067 0.000 1.074 70 H CA -0.139 55.872 56.048 -0.063 0.000 1.115 70 H CB -0.196 29.528 29.762 -0.063 0.000 1.522 70 H HN 0.303 nan 8.280 nan 0.000 0.543 71 L N -0.410 120.815 121.223 0.004 0.000 2.323 71 L HA 0.292 4.636 4.340 0.007 0.000 0.265 71 L C 0.534 177.349 176.870 -0.092 0.000 1.012 71 L CA -0.778 54.037 54.840 -0.041 0.000 0.820 71 L CB 2.210 44.248 42.059 -0.034 0.000 1.334 71 L HN 0.089 nan 8.230 nan 0.000 0.427 72 D N 0.082 120.384 120.400 -0.163 0.000 2.194 72 D HA -0.034 4.609 4.640 0.007 0.000 0.204 72 D C -0.404 175.853 176.300 -0.073 0.000 0.964 72 D CA 1.287 55.178 54.000 -0.182 0.000 0.846 72 D CB 0.585 41.175 40.800 -0.350 0.000 0.962 72 D HN 0.415 nan 8.370 nan 0.000 0.490 73 W N 0.362 121.460 121.300 -0.336 0.000 3.372 73 W HA 0.370 5.035 4.660 0.009 0.000 0.315 73 W C -2.052 174.371 176.519 -0.160 0.000 1.223 73 W CA -0.570 56.669 57.345 -0.177 0.000 1.202 73 W CB 1.182 30.620 29.460 -0.035 0.000 1.367 73 W HN -0.454 nan 8.180 nan 0.000 0.531 74 V N 4.524 123.939 119.914 -0.831 0.000 2.686 74 V HA 0.381 4.505 4.120 0.007 0.000 0.306 74 V C 0.236 175.445 176.094 -1.476 0.000 1.065 74 V CA -0.895 60.904 62.300 -0.836 0.000 0.894 74 V CB 1.429 32.978 31.823 -0.456 0.000 1.004 74 V HN 0.620 nan 8.190 nan 0.000 0.424 75 S N 4.591 119.538 115.700 -1.255 0.000 2.563 75 S HA 0.184 4.658 4.470 0.007 0.000 0.284 75 S C -1.635 172.688 174.600 -0.461 0.000 1.331 75 S CA -0.360 57.336 58.200 -0.840 0.000 1.047 75 S CB 0.874 63.998 63.200 -0.127 0.000 0.859 75 S HN 0.564 nan 8.310 nan 0.000 0.514 76 P HA -0.120 nan 4.420 nan 0.000 0.216 76 P C 1.090 178.307 177.300 -0.138 0.000 1.153 76 P CA 1.495 64.506 63.100 -0.149 0.000 0.858 76 P CB 0.003 31.689 31.700 -0.023 0.000 0.789 77 E N -0.430 119.706 120.200 -0.106 0.000 2.072 77 E HA -0.113 4.240 4.350 0.007 0.000 0.191 77 E C 2.151 178.500 176.600 -0.419 0.000 0.985 77 E CA 1.461 57.700 56.400 -0.270 0.000 0.801 77 E CB -1.157 28.473 29.700 -0.117 0.000 0.750 77 E HN 0.137 nan 8.360 nan 0.000 0.452 78 A N 0.681 123.349 122.820 -0.254 0.000 1.933 78 A HA -0.281 4.043 4.320 0.007 0.000 0.218 78 A C 2.190 179.643 177.584 -0.218 0.000 1.175 78 A CA 1.792 53.699 52.037 -0.217 0.000 0.628 78 A CB -0.525 18.379 19.000 -0.160 0.000 0.814 78 A HN 0.226 nan 8.150 nan 0.000 0.444 79 Q N -0.763 118.896 119.800 -0.235 0.000 2.046 79 Q HA -0.146 4.198 4.340 0.007 0.000 0.200 79 Q C 2.356 178.275 176.000 -0.135 0.000 0.975 79 Q CA 1.405 57.097 55.803 -0.185 0.000 0.836 79 Q CB -0.084 28.533 28.738 -0.201 0.000 0.896 79 Q HN 0.452 nan 8.270 nan 0.000 0.428 80 R N 0.149 120.549 120.500 -0.166 0.000 2.070 80 R HA -0.094 4.250 4.340 0.007 0.000 0.233 80 R C 2.285 178.558 176.300 -0.046 0.000 1.137 80 R CA 1.493 57.525 56.100 -0.113 0.000 0.945 80 R CB -0.761 29.450 30.300 -0.148 0.000 0.845 80 R HN 0.430 nan 8.270 nan 0.000 0.430 81 I N -0.497 119.934 120.570 -0.232 0.000 2.361 81 I HA -0.172 4.001 4.170 0.007 0.000 0.251 81 I C 1.463 177.588 176.117 0.013 0.000 1.133 81 I CA 1.445 62.703 61.300 -0.071 0.000 1.413 81 I CB -0.293 37.553 38.000 -0.256 0.000 1.073 81 I HN 0.454 nan 8.210 nan 0.000 0.424 82 G N 0.818 109.590 108.800 -0.047 0.000 2.157 82 G HA2 -0.134 3.830 3.960 0.007 0.000 0.248 82 G HA3 -0.134 3.830 3.960 0.007 0.000 0.248 82 G C 0.137 175.015 174.900 -0.037 0.000 0.979 82 G CA 0.017 45.098 45.100 -0.032 0.000 0.650 82 G HN 0.753 nan 8.290 nan 0.000 0.529 83 A N -1.076 121.716 122.820 -0.047 0.000 2.515 83 A HA 0.849 5.173 4.320 0.007 0.000 0.298 83 A C -0.779 176.794 177.584 -0.018 0.000 1.059 83 A CA -0.213 51.809 52.037 -0.024 0.000 0.698 83 A CB 2.315 21.311 19.000 -0.006 0.000 1.289 83 A HN 1.245 nan 8.150 nan 0.000 0.404 84 V N 2.139 122.059 119.914 0.010 0.000 2.448 84 V HA 0.318 4.442 4.120 0.007 0.000 0.295 84 V C 0.748 176.894 176.094 0.087 0.000 1.025 84 V CA 0.163 62.492 62.300 0.048 0.000 0.859 84 V CB 1.361 33.211 31.823 0.045 0.000 0.988 84 V HN 1.113 nan 8.190 nan 0.000 0.431 85 N N 2.193 120.967 118.700 0.123 0.000 2.197 85 N HA 0.091 4.835 4.740 0.007 0.000 0.201 85 N C -0.005 175.628 175.510 0.205 0.000 1.148 85 N CA -0.238 52.900 53.050 0.146 0.000 0.883 85 N CB 0.872 39.440 38.487 0.135 0.000 1.012 85 N HN 0.543 nan 8.380 nan 0.000 0.507 86 T N 0.892 115.590 114.554 0.241 0.000 2.937 86 T HA 0.396 4.750 4.350 0.007 0.000 0.297 86 T C -1.175 173.801 174.700 0.460 0.000 0.991 86 T CA -0.522 61.776 62.100 0.329 0.000 0.990 86 T CB 2.375 71.342 68.868 0.166 0.000 0.991 86 T HN -0.109 nan 8.240 nan 0.000 0.440 87 V N 4.081 124.319 119.914 0.540 0.000 2.555 87 V HA 0.658 4.782 4.120 0.007 0.000 0.302 87 V C -0.638 175.872 176.094 0.692 0.000 1.038 87 V CA -0.918 61.694 62.300 0.520 0.000 0.887 87 V CB 1.833 33.836 31.823 0.300 0.000 0.991 87 V HN 0.741 nan 8.190 nan 0.000 0.434 88 L N 4.004 125.636 121.223 0.681 0.000 2.341 88 L HA 0.616 4.960 4.340 0.007 0.000 0.278 88 L C -0.481 176.679 176.870 0.484 0.000 1.005 88 L CA 0.102 55.323 54.840 0.635 0.000 0.818 88 L CB 1.698 44.148 42.059 0.652 0.000 1.259 88 L HN 0.713 nan 8.230 nan 0.000 0.418 89 Q N 4.483 124.469 119.800 0.310 0.000 2.325 89 Q HA 0.580 4.924 4.340 0.007 0.000 0.262 89 Q C -2.055 174.068 176.000 0.205 0.000 0.968 89 Q CA -0.472 55.476 55.803 0.241 0.000 0.877 89 Q CB 1.819 30.639 28.738 0.137 0.000 1.253 89 Q HN 0.634 nan 8.270 nan 0.000 0.448 90 V N 4.238 124.304 119.914 0.253 0.000 2.668 90 V HA 0.190 4.314 4.120 0.007 0.000 0.304 90 V C -0.075 176.120 176.094 0.169 0.000 1.071 90 V CA -0.567 61.839 62.300 0.177 0.000 0.894 90 V CB 1.770 33.681 31.823 0.146 0.000 1.008 90 V HN 1.013 nan 8.190 nan 0.000 0.425 91 E N 3.260 123.517 120.200 0.095 0.000 2.494 91 E HA -0.317 4.037 4.350 0.007 0.000 0.249 91 E C 1.291 177.936 176.600 0.075 0.000 1.184 91 E CA 0.799 57.243 56.400 0.074 0.000 0.727 91 E CB -1.008 28.738 29.700 0.077 0.000 1.281 91 E HN 1.565 nan 8.360 nan 0.000 0.405 92 G N -0.425 108.421 108.800 0.076 0.000 2.205 92 G HA2 -0.355 3.608 3.960 0.007 0.000 0.261 92 G HA3 -0.355 3.608 3.960 0.007 0.000 0.261 92 G C 0.256 175.189 174.900 0.055 0.000 0.980 92 G CA 0.596 45.731 45.100 0.059 0.000 0.632 92 G HN 0.157 nan 8.290 nan 0.000 0.533 93 R N -0.079 120.473 120.500 0.086 0.000 2.459 93 R HA 0.695 5.039 4.340 0.007 0.000 0.281 93 R C 0.283 176.576 176.300 -0.011 0.000 1.050 93 R CA -0.591 55.504 56.100 -0.008 0.000 1.055 93 R CB 0.707 31.002 30.300 -0.008 0.000 1.045 93 R HN 0.312 nan 8.270 nan 0.000 0.495 94 L N 3.045 124.148 121.223 -0.201 0.000 2.313 94 L HA 0.513 4.857 4.340 0.007 0.000 0.283 94 L C -0.691 176.016 176.870 -0.270 0.000 1.013 94 L CA -0.549 54.249 54.840 -0.070 0.000 0.816 94 L CB 0.886 42.941 42.059 -0.006 0.000 1.236 94 L HN 0.360 nan 8.230 nan 0.000 0.419 95 F N 0.650 120.727 119.950 0.211 0.000 2.482 95 F HA 0.621 5.152 4.527 0.005 0.000 0.331 95 F C 0.791 176.684 175.800 0.155 0.000 1.115 95 F CA -0.713 57.423 58.000 0.228 0.000 0.955 95 F CB 2.083 41.224 39.000 0.236 0.000 1.136 95 F HN 0.394 nan 8.300 nan 0.000 0.452 96 G N 2.741 111.604 108.800 0.105 0.000 2.343 96 G HA2 0.659 4.623 3.960 0.007 0.000 0.319 96 G HA3 0.659 4.623 3.960 0.007 0.000 0.319 96 G C -1.498 173.251 174.900 -0.250 0.000 1.126 96 G CA -0.269 44.840 45.100 0.016 0.000 0.889 96 G HN 0.412 nan 8.290 nan 0.000 0.457 97 F N 0.228 120.302 119.950 0.206 0.000 2.640 97 F HA 0.514 5.045 4.527 0.007 0.000 0.324 97 F C 0.047 175.892 175.800 0.075 0.000 1.077 97 F CA -1.269 56.822 58.000 0.151 0.000 0.965 97 F CB 2.411 41.512 39.000 0.168 0.000 1.351 97 F HN 0.333 nan 8.300 nan 0.000 0.487 98 N N 0.143 118.994 118.700 0.251 0.000 2.491 98 N HA 0.171 4.915 4.740 0.007 0.000 0.274 98 N C -0.122 175.470 175.510 0.137 0.000 1.023 98 N CA -0.056 53.073 53.050 0.132 0.000 0.902 98 N CB 1.691 40.189 38.487 0.019 0.000 1.267 98 N HN 0.795 nan 8.380 nan 0.000 0.503 99 T N -0.706 113.922 114.554 0.124 0.000 3.086 99 T HA 0.123 4.477 4.350 0.007 0.000 0.250 99 T C 0.753 175.534 174.700 0.135 0.000 1.074 99 T CA 0.142 62.308 62.100 0.109 0.000 0.988 99 T CB 0.364 69.265 68.868 0.056 0.000 0.988 99 T HN 0.232 nan 8.240 nan 0.000 0.530 100 D N 2.191 122.671 120.400 0.133 0.000 2.097 100 D HA 0.038 4.681 4.640 0.007 0.000 0.197 100 D C 2.393 178.804 176.300 0.186 0.000 0.984 100 D CA 1.439 55.530 54.000 0.152 0.000 0.826 100 D CB -0.381 40.490 40.800 0.119 0.000 0.973 100 D HN 0.540 nan 8.370 nan 0.000 0.460 101 A N 2.021 124.942 122.820 0.169 0.000 1.845 101 A HA -0.121 4.203 4.320 0.007 0.000 0.215 101 A C -0.147 177.583 177.584 0.243 0.000 1.195 101 A CA 1.886 54.063 52.037 0.232 0.000 0.616 101 A CB -1.670 17.504 19.000 0.290 0.000 0.832 101 A HN 0.220 nan 8.150 nan 0.000 0.443 102 P HA -0.094 nan 4.420 nan 0.000 0.218 102 P C 1.703 179.058 177.300 0.092 0.000 1.149 102 P CA 1.786 64.965 63.100 0.132 0.000 0.817 102 P CB -0.473 31.299 31.700 0.119 0.000 0.785 103 G N -0.229 108.661 108.800 0.149 0.000 2.418 103 G HA2 -0.285 3.679 3.960 0.007 0.000 0.217 103 G HA3 -0.285 3.679 3.960 0.007 0.000 0.217 103 G C 1.408 176.365 174.900 0.096 0.000 1.158 103 G CA 0.355 45.555 45.100 0.168 0.000 0.771 103 G HN 0.191 nan 8.290 nan 0.000 0.545 104 F N 1.328 121.290 119.950 0.020 0.000 2.095 104 F HA -0.022 4.509 4.527 0.007 0.000 0.298 104 F C 2.440 178.190 175.800 -0.083 0.000 1.104 104 F CA 1.307 59.305 58.000 -0.003 0.000 1.232 104 F CB -0.219 38.804 39.000 0.039 0.000 0.987 104 F HN 0.051 nan 8.300 nan 0.000 0.475 105 L N -0.075 121.112 121.223 -0.059 0.000 2.046 105 L HA -0.179 4.164 4.340 0.007 0.000 0.208 105 L C 2.526 179.153 176.870 -0.404 0.000 1.077 105 L CA 1.229 55.942 54.840 -0.212 0.000 0.747 105 L CB -0.819 41.209 42.059 -0.052 0.000 0.896 105 L HN 0.122 nan 8.230 nan 0.000 0.432 106 E N 0.405 120.285 120.200 -0.533 0.000 2.072 106 E HA -0.186 4.168 4.350 0.007 0.000 0.191 106 E C 2.325 178.249 176.600 -1.127 0.000 0.985 106 E CA 1.339 57.139 56.400 -1.001 0.000 0.801 106 E CB -0.230 28.467 29.700 -1.672 0.000 0.750 106 E HN 0.460 nan 8.360 nan 0.000 0.452 107 A N 1.582 123.856 122.820 -0.911 0.000 1.883 107 A HA -0.176 4.148 4.320 0.007 0.000 0.217 107 A C 2.422 179.779 177.584 -0.379 0.000 1.186 107 A CA 1.302 53.035 52.037 -0.506 0.000 0.624 107 A CB -0.825 18.042 19.000 -0.222 0.000 0.822 107 A HN 0.173 nan 8.150 nan 0.000 0.444 108 L N -0.798 120.136 121.223 -0.481 0.000 2.012 108 L HA -0.235 4.109 4.340 0.007 0.000 0.210 108 L C 2.667 179.383 176.870 -0.257 0.000 1.073 108 L CA 2.090 56.704 54.840 -0.376 0.000 0.748 108 L CB -0.552 41.236 42.059 -0.452 0.000 0.891 108 L HN 0.477 nan 8.230 nan 0.000 0.431 109 K N 0.329 120.553 120.400 -0.293 0.000 1.978 109 K HA -0.238 4.086 4.320 0.007 0.000 0.214 109 K C 2.150 178.655 176.600 -0.158 0.000 1.049 109 K CA 1.744 57.900 56.287 -0.218 0.000 0.939 109 K CB -0.221 32.122 32.500 -0.262 0.000 0.721 109 K HN 0.263 nan 8.250 nan 0.000 0.441 110 A N 0.470 123.182 122.820 -0.180 0.000 1.940 110 A HA -0.097 4.227 4.320 0.007 0.000 0.219 110 A C 2.195 179.779 177.584 -0.001 0.000 1.176 110 A CA 1.925 53.948 52.037 -0.023 0.000 0.631 110 A CB -1.012 18.081 19.000 0.155 0.000 0.814 110 A HN 0.588 nan 8.150 nan 0.000 0.446 111 G N -1.677 107.100 108.800 -0.039 0.000 2.848 111 G HA2 0.348 4.312 3.960 0.007 0.000 0.208 111 G HA3 0.348 4.312 3.960 0.007 0.000 0.208 111 G C 1.104 175.990 174.900 -0.023 0.000 1.152 111 G CA 0.527 45.616 45.100 -0.018 0.000 0.789 111 G HN 1.672 nan 8.290 nan 0.000 0.531 112 G N -0.019 108.758 108.800 -0.039 0.000 2.225 112 G HA2 -0.251 3.713 3.960 0.007 0.000 0.264 112 G HA3 -0.251 3.713 3.960 0.007 0.000 0.264 112 G C 0.120 174.998 174.900 -0.037 0.000 1.060 112 G CA 0.116 45.197 45.100 -0.031 0.000 0.833 112 G HN 0.543 nan 8.290 nan 0.000 0.498 113 I N 1.503 122.035 120.570 -0.063 0.000 2.555 113 I HA 0.235 4.409 4.170 0.007 0.000 0.275 113 I C -1.968 174.104 176.117 -0.075 0.000 1.082 113 I CA -2.161 59.103 61.300 -0.061 0.000 1.167 113 I CB 1.538 39.495 38.000 -0.071 0.000 1.312 113 I HN -0.075 nan 8.210 nan 0.000 0.493 114 P HA 0.117 nan 4.420 nan 0.000 0.269 114 P C -0.375 176.894 177.300 -0.051 0.000 1.215 114 P CA -0.245 62.821 63.100 -0.057 0.000 0.780 114 P CB 0.683 32.357 31.700 -0.042 0.000 0.898 115 L N 2.088 123.280 121.223 -0.052 0.000 2.515 115 L HA 0.192 4.536 4.340 0.007 0.000 0.281 115 L C 1.044 177.891 176.870 -0.039 0.000 1.131 115 L CA 0.473 55.289 54.840 -0.041 0.000 0.905 115 L CB -0.643 41.392 42.059 -0.040 0.000 1.246 115 L HN 0.353 nan 8.230 nan 0.000 0.463 116 K N 2.754 123.130 120.400 -0.040 0.000 2.578 116 K HA 0.545 4.869 4.320 0.007 0.000 0.250 116 K C -0.200 176.357 176.600 -0.072 0.000 0.955 116 K CA -0.455 55.803 56.287 -0.049 0.000 0.825 116 K CB 1.773 34.250 32.500 -0.039 0.000 1.151 116 K HN 0.557 nan 8.250 nan 0.000 0.432 117 G N 3.189 111.927 108.800 -0.104 0.000 2.568 117 G HA2 0.484 4.448 3.960 0.007 0.000 0.293 117 G HA3 0.484 4.448 3.960 0.007 0.000 0.293 117 G C -2.598 172.172 174.900 -0.217 0.000 1.347 117 G CA -1.389 43.602 45.100 -0.182 0.000 1.039 117 G HN 0.390 nan 8.290 nan 0.000 0.523 118 P HA 0.355 nan 4.420 nan 0.000 0.269 118 P C -0.612 176.351 177.300 -0.562 0.000 1.209 118 P CA 0.146 62.813 63.100 -0.722 0.000 0.776 118 P CB 1.043 31.802 31.700 -1.568 0.000 0.876 119 A N 3.234 125.777 122.820 -0.462 0.000 2.271 119 A HA 0.517 4.841 4.320 0.007 0.000 0.317 119 A C -0.965 176.529 177.584 -0.149 0.000 1.245 119 A CA -0.487 51.423 52.037 -0.212 0.000 0.857 119 A CB 0.010 18.958 19.000 -0.087 0.000 1.175 119 A HN 0.531 nan 8.150 nan 0.000 0.512 120 L N 4.309 125.518 121.223 -0.023 0.000 2.265 120 L HA 0.577 4.921 4.340 0.007 0.000 0.289 120 L C -0.786 176.151 176.870 0.111 0.000 1.033 120 L CA -0.142 54.774 54.840 0.126 0.000 0.814 120 L CB 1.390 43.566 42.059 0.194 0.000 1.203 120 L HN 0.365 nan 8.230 nan 0.000 0.423 121 V N 6.923 126.910 119.914 0.121 0.000 2.350 121 V HA 0.342 4.466 4.120 0.007 0.000 0.276 121 V C 0.195 176.368 176.094 0.132 0.000 1.028 121 V CA -0.521 61.827 62.300 0.080 0.000 0.860 121 V CB 1.238 33.081 31.823 0.034 0.000 0.990 121 V HN 0.583 nan 8.190 nan 0.000 0.453 122 L N 5.080 126.370 121.223 0.111 0.000 2.265 122 L HA 0.770 5.114 4.340 0.007 0.000 0.288 122 L C 0.728 177.697 176.870 0.165 0.000 1.058 122 L CA -0.069 54.913 54.840 0.237 0.000 0.809 122 L CB 1.014 43.130 42.059 0.095 0.000 1.179 122 L HN 0.903 nan 8.230 nan 0.000 0.429 123 G N 2.523 111.425 108.800 0.170 0.000 3.448 123 G HA2 0.085 4.049 3.960 0.007 0.000 0.685 123 G HA3 0.085 4.049 3.960 0.007 0.000 0.685 123 G C -0.092 174.779 174.900 -0.049 0.000 1.151 123 G CA -0.322 44.785 45.100 0.010 0.000 1.023 123 G HN 0.863 nan 8.290 nan 0.000 0.499 124 A N 1.611 124.362 122.820 -0.116 0.000 2.462 124 A HA 0.726 5.050 4.320 0.007 0.000 0.261 124 A C 1.637 179.146 177.584 -0.126 0.000 1.323 124 A CA 1.366 53.324 52.037 -0.132 0.000 0.913 124 A CB -0.148 18.750 19.000 -0.170 0.000 1.028 124 A HN 2.017 nan 8.150 nan 0.000 0.511 125 G N -0.795 107.947 108.800 -0.097 0.000 2.546 125 G HA2 0.387 4.351 3.960 0.007 0.000 0.239 125 G HA3 0.387 4.351 3.960 0.007 0.000 0.239 125 G C 1.166 176.028 174.900 -0.064 0.000 1.476 125 G CA 0.201 45.254 45.100 -0.079 0.000 1.064 125 G HN 0.405 nan 8.290 nan 0.000 0.561 126 G N -0.036 108.739 108.800 -0.041 0.000 2.453 126 G HA2 0.042 4.006 3.960 0.007 0.000 0.215 126 G HA3 0.042 4.006 3.960 0.007 0.000 0.215 126 G C 2.060 176.952 174.900 -0.014 0.000 1.201 126 G CA 2.037 47.123 45.100 -0.024 0.000 0.784 126 G HN 0.937 nan 8.290 nan 0.000 0.545 127 A N 0.807 123.621 122.820 -0.010 0.000 1.940 127 A HA 0.094 4.418 4.320 0.007 0.000 0.219 127 A C 2.701 180.264 177.584 -0.035 0.000 1.176 127 A CA 2.270 54.302 52.037 -0.007 0.000 0.631 127 A CB -1.120 17.880 19.000 0.001 0.000 0.814 127 A HN 0.602 nan 8.150 nan 0.000 0.446 128 G N -0.678 108.096 108.800 -0.043 0.000 2.418 128 G HA2 -0.220 3.744 3.960 0.007 0.000 0.217 128 G HA3 -0.220 3.744 3.960 0.007 0.000 0.217 128 G C 1.753 176.629 174.900 -0.039 0.000 1.158 128 G CA 0.875 45.943 45.100 -0.054 0.000 0.771 128 G HN 0.581 nan 8.290 nan 0.000 0.545 129 R N 0.529 121.008 120.500 -0.035 0.000 2.091 129 R HA -0.016 4.328 4.340 0.007 0.000 0.238 129 R C 3.024 179.429 176.300 0.175 0.000 1.136 129 R CA 1.231 57.340 56.100 0.016 0.000 0.959 129 R CB -0.391 29.897 30.300 -0.019 0.000 0.856 129 R HN 0.356 nan 8.270 nan 0.000 0.437 130 A N 0.615 123.485 122.820 0.084 0.000 1.877 130 A HA -0.116 4.208 4.320 0.007 0.000 0.216 130 A C 2.368 180.003 177.584 0.085 0.000 1.186 130 A CA 1.463 53.555 52.037 0.092 0.000 0.620 130 A CB -0.533 18.491 19.000 0.040 0.000 0.822 130 A HN 0.123 nan 8.150 nan 0.000 0.443 131 V N -0.178 119.685 119.914 -0.086 0.000 2.358 131 V HA -0.209 3.915 4.120 0.007 0.000 0.246 131 V C 3.045 179.059 176.094 -0.134 0.000 1.047 131 V CA 1.849 63.938 62.300 -0.352 0.000 1.035 131 V CB -1.239 30.232 31.823 -0.586 0.000 0.658 131 V HN 0.612 nan 8.190 nan 0.000 0.452 132 A N -0.316 122.519 122.820 0.026 0.000 1.902 132 A HA -0.244 4.080 4.320 0.007 0.000 0.217 132 A C 2.123 179.859 177.584 0.254 0.000 1.181 132 A CA 2.021 54.141 52.037 0.137 0.000 0.623 132 A CB -0.743 18.357 19.000 0.167 0.000 0.818 132 A HN 0.534 nan 8.150 nan 0.000 0.443 133 F N 1.071 121.152 119.950 0.219 0.000 2.095 133 F HA -0.131 4.399 4.527 0.004 0.000 0.298 133 F C 2.501 178.313 175.800 0.020 0.000 1.104 133 F CA 1.470 59.523 58.000 0.088 0.000 1.232 133 F CB -0.415 38.623 39.000 0.062 0.000 0.987 133 F HN 0.250 nan 8.300 nan 0.000 0.475 134 A N 0.664 123.597 122.820 0.189 0.000 1.902 134 A HA -0.133 4.191 4.320 0.007 0.000 0.217 134 A C 2.272 179.865 177.584 0.015 0.000 1.181 134 A CA 1.846 53.946 52.037 0.105 0.000 0.623 134 A CB -1.207 17.936 19.000 0.238 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.443 135 L N -1.265 119.981 121.223 0.039 0.000 2.141 135 L HA -0.113 4.231 4.340 0.007 0.000 0.209 135 L C 2.760 179.608 176.870 -0.037 0.000 1.094 135 L CA 1.422 56.282 54.840 0.034 0.000 0.763 135 L CB -0.448 41.640 42.059 0.049 0.000 0.908 135 L HN 0.458 nan 8.230 nan 0.000 0.437 136 R N 0.559 121.012 120.500 -0.080 0.000 2.075 136 R HA -0.194 4.150 4.340 0.007 0.000 0.232 136 R C 2.184 178.370 176.300 -0.190 0.000 1.126 136 R CA 1.493 57.522 56.100 -0.117 0.000 0.963 136 R CB -0.066 30.153 30.300 -0.135 0.000 0.858 136 R HN 0.333 nan 8.270 nan 0.000 0.435 137 E N -0.115 119.901 120.200 -0.307 0.000 2.085 137 E HA -0.185 4.169 4.350 0.007 0.000 0.194 137 E C 1.452 177.962 176.600 -0.150 0.000 0.994 137 E CA 1.283 57.502 56.400 -0.302 0.000 0.801 137 E CB -0.081 29.389 29.700 -0.383 0.000 0.743 137 E HN 0.485 nan 8.360 nan 0.000 0.453 138 A N -0.234 122.526 122.820 -0.100 0.000 2.239 138 A HA 0.134 4.457 4.320 0.007 0.000 0.209 138 A C 1.689 179.239 177.584 -0.056 0.000 1.171 138 A CA 1.090 53.092 52.037 -0.059 0.000 0.768 138 A CB -0.485 18.499 19.000 -0.026 0.000 0.790 138 A HN 0.481 nan 8.150 nan 0.000 0.478 139 G N -1.578 107.181 108.800 -0.067 0.000 2.143 139 G HA2 -0.213 3.751 3.960 0.007 0.000 0.249 139 G HA3 -0.213 3.751 3.960 0.007 0.000 0.249 139 G C 0.119 174.991 174.900 -0.047 0.000 0.981 139 G CA 0.352 45.420 45.100 -0.055 0.000 0.665 139 G HN 0.432 nan 8.290 nan 0.000 0.528 140 L N 0.118 121.312 121.223 -0.050 0.000 2.456 140 L HA 0.473 4.817 4.340 0.007 0.000 0.257 140 L C 0.998 177.827 176.870 -0.069 0.000 1.162 140 L CA -0.666 54.137 54.840 -0.062 0.000 0.808 140 L CB 0.884 42.905 42.059 -0.064 0.000 1.136 140 L HN 0.311 nan 8.230 nan 0.000 0.466 141 E N 1.041 121.177 120.200 -0.107 0.000 2.223 141 E HA 0.281 4.635 4.350 0.007 0.000 0.282 141 E C -1.447 175.032 176.600 -0.202 0.000 1.046 141 E CA -0.490 55.845 56.400 -0.108 0.000 0.857 141 E CB 1.074 30.701 29.700 -0.122 0.000 1.055 141 E HN 0.268 nan 8.360 nan 0.000 0.409 142 V N 5.909 125.787 119.914 -0.061 0.000 2.417 142 V HA 0.343 4.466 4.120 0.007 0.000 0.291 142 V C -0.511 175.697 176.094 0.191 0.000 1.024 142 V CA -0.818 61.468 62.300 -0.024 0.000 0.861 142 V CB 0.751 32.604 31.823 0.050 0.000 0.985 142 V HN 0.648 nan 8.190 nan 0.000 0.436 143 W N 3.171 124.499 121.300 0.046 0.000 2.639 143 W HA 0.814 5.476 4.660 0.003 0.000 0.347 143 W C -0.358 176.195 176.519 0.057 0.000 1.067 143 W CA -1.102 56.273 57.345 0.049 0.000 1.218 143 W CB 1.683 31.172 29.460 0.048 0.000 1.393 143 W HN 0.391 nan 8.180 nan 0.000 0.557 144 V N 2.485 122.572 119.914 0.289 0.000 2.841 144 V HA 0.705 4.829 4.120 0.007 0.000 0.310 144 V C -2.042 174.183 176.094 0.218 0.000 1.090 144 V CA -0.779 61.638 62.300 0.195 0.000 0.930 144 V CB 2.168 34.040 31.823 0.082 0.000 1.014 144 V HN 0.620 nan 8.190 nan 0.000 0.425 145 W N 5.930 127.237 121.300 0.012 0.000 2.962 145 W HA 0.793 5.456 4.660 0.006 0.000 0.341 145 W C -1.172 175.329 176.519 -0.031 0.000 1.155 145 W CA -0.467 56.871 57.345 -0.011 0.000 1.165 145 W CB 1.844 31.301 29.460 -0.004 0.000 1.435 145 W HN 0.713 nan 8.180 nan 0.000 0.546 146 N N 2.061 119.957 118.700 -1.339 0.000 2.446 146 N HA 0.216 4.960 4.740 0.007 0.000 0.272 146 N C 0.489 174.986 175.510 -1.688 0.000 1.127 146 N CA -0.602 51.670 53.050 -1.297 0.000 0.896 146 N CB 1.763 39.905 38.487 -0.574 0.000 1.658 146 N HN 0.574 nan 8.380 nan 0.000 0.483 147 R N 0.561 120.276 120.500 -1.308 0.000 2.103 147 R HA -0.026 4.318 4.340 0.007 0.000 0.242 147 R C -0.245 175.818 176.300 -0.395 0.000 1.142 147 R CA 1.483 57.205 56.100 -0.630 0.000 0.960 147 R CB -0.245 29.916 30.300 -0.231 0.000 0.858 147 R HN 0.577 nan 8.270 nan 0.000 0.439 148 T N 2.221 116.555 114.554 -0.366 0.000 2.727 148 T HA 0.178 4.532 4.350 0.007 0.000 0.298 148 T C -2.075 172.459 174.700 -0.277 0.000 0.942 148 T CA -1.498 60.459 62.100 -0.239 0.000 0.997 148 T CB 1.749 70.510 68.868 -0.179 0.000 0.917 148 T HN 0.121 nan 8.240 nan 0.000 0.487 149 P HA -0.191 nan 4.420 nan 0.000 0.216 149 P C 1.711 178.918 177.300 -0.155 0.000 1.153 149 P CA 0.888 63.874 63.100 -0.190 0.000 0.858 149 P CB 0.228 31.861 31.700 -0.112 0.000 0.789 150 Q N -0.310 119.414 119.800 -0.126 0.000 2.077 150 Q HA -0.268 4.076 4.340 0.007 0.000 0.206 150 Q C 2.423 178.354 176.000 -0.116 0.000 0.989 150 Q CA 1.682 57.423 55.803 -0.103 0.000 0.853 150 Q CB -0.275 28.411 28.738 -0.086 0.000 0.907 150 Q HN 0.074 nan 8.270 nan 0.000 0.418 151 R N -0.628 119.786 120.500 -0.143 0.000 2.081 151 R HA -0.141 4.203 4.340 0.007 0.000 0.235 151 R C 2.177 178.382 176.300 -0.159 0.000 1.131 151 R CA 1.260 57.271 56.100 -0.149 0.000 0.960 151 R CB -0.255 29.945 30.300 -0.167 0.000 0.856 151 R HN 0.355 nan 8.270 nan 0.000 0.436 152 A N 0.594 123.306 122.820 -0.180 0.000 1.930 152 A HA -0.102 4.222 4.320 0.007 0.000 0.217 152 A C 2.112 179.633 177.584 -0.104 0.000 1.175 152 A CA 0.967 52.913 52.037 -0.152 0.000 0.627 152 A CB -0.400 18.495 19.000 -0.175 0.000 0.815 152 A HN 0.283 nan 8.150 nan 0.000 0.443 153 L N -0.776 120.389 121.223 -0.097 0.000 2.056 153 L HA -0.178 4.166 4.340 0.007 0.000 0.207 153 L C 3.105 179.938 176.870 -0.062 0.000 1.078 153 L CA 1.070 55.870 54.840 -0.067 0.000 0.749 153 L CB -0.495 41.527 42.059 -0.062 0.000 0.901 153 L HN 0.431 nan 8.230 nan 0.000 0.433 154 A N -0.112 122.661 122.820 -0.079 0.000 1.877 154 A HA -0.225 4.099 4.320 0.007 0.000 0.216 154 A C 2.194 179.721 177.584 -0.095 0.000 1.186 154 A CA 1.676 53.669 52.037 -0.074 0.000 0.620 154 A CB -0.750 18.202 19.000 -0.080 0.000 0.822 154 A HN 0.312 nan 8.150 nan 0.000 0.443 155 L N -0.079 121.054 121.223 -0.150 0.000 2.042 155 L HA -0.101 4.243 4.340 0.007 0.000 0.210 155 L C 2.655 179.421 176.870 -0.172 0.000 1.076 155 L CA 2.302 56.988 54.840 -0.257 0.000 0.749 155 L CB -0.859 41.018 42.059 -0.304 0.000 0.893 155 L HN 0.351 nan 8.230 nan 0.000 0.432 156 A N -1.069 121.707 122.820 -0.073 0.000 1.933 156 A HA -0.180 4.144 4.320 0.007 0.000 0.218 156 A C 2.187 179.800 177.584 0.047 0.000 1.175 156 A CA 1.694 53.738 52.037 0.012 0.000 0.628 156 A CB -0.529 18.482 19.000 0.019 0.000 0.814 156 A HN 0.556 nan 8.150 nan 0.000 0.444 157 E N -0.515 119.698 120.200 0.021 0.000 2.072 157 E HA -0.168 4.186 4.350 0.007 0.000 0.190 157 E C 1.994 178.643 176.600 0.081 0.000 0.982 157 E CA 1.121 57.545 56.400 0.040 0.000 0.803 157 E CB -0.273 29.437 29.700 0.015 0.000 0.755 157 E HN 0.833 nan 8.360 nan 0.000 0.453 158 E N -0.349 119.901 120.200 0.082 0.000 2.031 158 E HA -0.158 4.196 4.350 0.007 0.000 0.193 158 E C 1.299 178.151 176.600 0.420 0.000 0.994 158 E CA 0.915 57.426 56.400 0.185 0.000 0.800 158 E CB 0.028 29.792 29.700 0.106 0.000 0.752 158 E HN 0.107 nan 8.360 nan 0.000 0.447 159 F N -0.550 119.423 119.950 0.038 0.000 2.765 159 F HA 0.304 4.833 4.527 0.004 0.000 0.302 159 F C 1.384 177.203 175.800 0.031 0.000 1.111 159 F CA 0.645 58.673 58.000 0.046 0.000 1.359 159 F CB 0.491 39.527 39.000 0.060 0.000 1.097 159 F HN 0.182 nan 8.300 nan 0.000 0.577 160 G N 1.281 110.207 108.800 0.211 0.000 2.212 160 G HA2 -0.258 3.706 3.960 0.007 0.000 0.255 160 G HA3 -0.258 3.706 3.960 0.007 0.000 0.255 160 G C 0.101 175.078 174.900 0.129 0.000 1.062 160 G CA 0.361 45.537 45.100 0.126 0.000 0.815 160 G HN 0.308 nan 8.290 nan 0.000 0.497 161 L N -1.742 119.570 121.223 0.148 0.000 2.693 161 L HA 0.810 5.154 4.340 0.007 0.000 0.253 161 L C 0.917 177.871 176.870 0.139 0.000 1.155 161 L CA -1.400 53.534 54.840 0.156 0.000 1.026 161 L CB 1.035 43.197 42.059 0.170 0.000 1.817 161 L HN 0.158 nan 8.230 nan 0.000 0.556 162 R N 0.390 121.001 120.500 0.185 0.000 2.483 162 R HA 0.623 4.967 4.340 0.007 0.000 0.303 162 R C -1.204 175.138 176.300 0.071 0.000 0.987 162 R CA -0.476 55.691 56.100 0.111 0.000 0.881 162 R CB 1.758 32.117 30.300 0.099 0.000 1.177 162 R HN 0.722 nan 8.270 nan 0.000 0.451 163 A N 3.973 126.800 122.820 0.011 0.000 2.401 163 A HA 0.496 4.820 4.320 0.007 0.000 0.259 163 A C -0.077 177.482 177.584 -0.042 0.000 1.103 163 A CA -0.348 51.691 52.037 0.004 0.000 0.789 163 A CB 0.641 19.626 19.000 -0.024 0.000 1.035 163 A HN 0.631 nan 8.150 nan 0.000 0.491 164 V N -0.073 119.844 119.914 0.005 0.000 3.130 164 V HA 0.866 4.990 4.120 0.007 0.000 0.310 164 V C -2.923 173.239 176.094 0.113 0.000 1.158 164 V CA -2.217 60.050 62.300 -0.055 0.000 1.029 164 V CB 2.004 33.686 31.823 -0.236 0.000 1.057 164 V HN 0.769 nan 8.190 nan 0.000 0.436 165 P HA 0.420 nan 4.420 nan 0.000 0.279 165 P C 0.997 178.320 177.300 0.038 0.000 1.252 165 P CA -0.534 62.656 63.100 0.149 0.000 0.811 165 P CB 1.823 33.553 31.700 0.050 0.000 1.035 166 L N 0.646 121.810 121.223 -0.097 0.000 2.137 166 L HA -0.250 4.094 4.340 0.007 0.000 0.213 166 L C 2.132 178.888 176.870 -0.190 0.000 1.085 166 L CA 1.771 56.390 54.840 -0.368 0.000 0.760 166 L CB -0.685 41.065 42.059 -0.516 0.000 0.893 166 L HN 0.400 nan 8.230 nan 0.000 0.434 167 E N -0.176 119.963 120.200 -0.101 0.000 2.209 167 E HA -0.182 4.172 4.350 0.007 0.000 0.196 167 E C 1.868 178.441 176.600 -0.045 0.000 0.993 167 E CA 0.741 57.102 56.400 -0.064 0.000 0.819 167 E CB -0.063 29.613 29.700 -0.040 0.000 0.745 167 E HN 0.194 nan 8.360 nan 0.000 0.477 168 K N 0.083 120.450 120.400 -0.055 0.000 2.515 168 K HA 0.075 4.399 4.320 0.007 0.000 0.196 168 K C 1.668 178.354 176.600 0.143 0.000 1.038 168 K CA 0.723 56.995 56.287 -0.026 0.000 0.967 168 K CB -0.124 32.240 32.500 -0.227 0.000 0.780 168 K HN 0.149 nan 8.250 nan 0.000 0.483 169 A N 1.125 123.973 122.820 0.047 0.000 2.019 169 A HA -0.147 4.177 4.320 0.007 0.000 0.219 169 A C 2.159 179.776 177.584 0.055 0.000 1.164 169 A CA 1.022 53.078 52.037 0.032 0.000 0.644 169 A CB -0.314 18.598 19.000 -0.146 0.000 0.805 169 A HN 0.233 nan 8.150 nan 0.000 0.449 170 R N -0.391 120.141 120.500 0.054 0.000 2.193 170 R HA -0.108 4.236 4.340 0.007 0.000 0.229 170 R C 1.198 177.561 176.300 0.104 0.000 1.110 170 R CA 1.510 57.650 56.100 0.067 0.000 0.988 170 R CB -0.085 30.245 30.300 0.050 0.000 0.871 170 R HN 0.686 nan 8.270 nan 0.000 0.458 171 E N -0.640 119.669 120.200 0.182 0.000 2.481 171 E HA 0.155 4.509 4.350 0.007 0.000 0.198 171 E C -0.234 176.472 176.600 0.177 0.000 1.027 171 E CA -0.292 56.243 56.400 0.225 0.000 0.900 171 E CB 0.897 30.798 29.700 0.336 0.000 0.993 171 E HN 0.193 nan 8.360 nan 0.000 0.482 172 A N 0.999 123.907 122.820 0.146 0.000 2.322 172 A HA 0.348 4.672 4.320 0.007 0.000 0.269 172 A C 0.781 178.337 177.584 -0.046 0.000 1.094 172 A CA -0.274 51.727 52.037 -0.061 0.000 0.807 172 A CB 0.666 19.669 19.000 0.005 0.000 1.047 172 A HN -0.045 nan 8.150 nan 0.000 0.487 173 R N -0.746 119.696 120.500 -0.097 0.000 2.373 173 R HA 0.293 4.637 4.340 0.007 0.000 0.221 173 R C -0.762 175.526 176.300 -0.020 0.000 0.893 173 R CA 0.119 56.193 56.100 -0.045 0.000 1.049 173 R CB 0.030 30.295 30.300 -0.058 0.000 1.119 173 R HN 0.532 nan 8.270 nan 0.000 0.535 174 L N 0.826 122.032 121.223 -0.028 0.000 2.406 174 L HA 0.534 4.878 4.340 0.007 0.000 0.272 174 L C -1.652 175.255 176.870 0.063 0.000 0.980 174 L CA -0.552 54.305 54.840 0.029 0.000 0.831 174 L CB 1.431 43.507 42.059 0.028 0.000 1.253 174 L HN -0.093 nan 8.230 nan 0.000 0.406 175 L N 5.839 127.139 121.223 0.128 0.000 2.341 175 L HA 0.790 5.134 4.340 0.007 0.000 0.278 175 L C -0.955 176.087 176.870 0.287 0.000 1.005 175 L CA -0.970 53.985 54.840 0.191 0.000 0.818 175 L CB 2.070 44.262 42.059 0.221 0.000 1.259 175 L HN 0.325 nan 8.230 nan 0.000 0.418 176 V N 1.688 121.733 119.914 0.218 0.000 2.525 176 V HA 0.283 4.407 4.120 0.007 0.000 0.299 176 V C -0.478 175.619 176.094 0.005 0.000 1.034 176 V CA -0.735 61.673 62.300 0.180 0.000 0.863 176 V CB 1.953 33.851 31.823 0.124 0.000 0.999 176 V HN 0.734 nan 8.190 nan 0.000 0.423 177 N N 3.623 122.230 118.700 -0.154 0.000 2.420 177 N HA 0.512 5.256 4.740 0.007 0.000 0.249 177 N C 0.341 175.759 175.510 -0.152 0.000 1.033 177 N CA 0.136 52.959 53.050 -0.378 0.000 0.944 177 N CB 1.704 39.667 38.487 -0.874 0.000 1.113 177 N HN 0.819 nan 8.380 nan 0.000 0.502 178 A N 2.515 125.282 122.820 -0.089 0.000 2.535 178 A HA 0.184 4.508 4.320 0.007 0.000 0.273 178 A C 0.783 178.345 177.584 -0.036 0.000 1.267 178 A CA -0.121 51.886 52.037 -0.049 0.000 0.940 178 A CB -0.611 18.360 19.000 -0.048 0.000 1.101 178 A HN 0.687 nan 8.150 nan 0.000 0.521 179 T N -3.532 110.996 114.554 -0.042 0.000 2.849 179 T HA 0.434 4.788 4.350 0.007 0.000 0.276 179 T C 0.686 175.367 174.700 -0.032 0.000 0.971 179 T CA -0.476 61.614 62.100 -0.016 0.000 0.949 179 T CB 1.044 69.933 68.868 0.036 0.000 1.093 179 T HN 0.188 nan 8.240 nan 0.000 0.545 180 R N -0.542 119.946 120.500 -0.020 0.000 2.334 180 R HA 0.299 4.643 4.340 0.007 0.000 0.216 180 R C -0.038 176.250 176.300 -0.019 0.000 0.905 180 R CA -0.202 55.882 56.100 -0.027 0.000 1.064 180 R CB 0.215 30.501 30.300 -0.024 0.000 1.046 180 R HN 0.455 nan 8.270 nan 0.000 0.508 181 V N 0.906 120.817 119.914 -0.004 0.000 2.540 181 V HA 0.092 4.216 4.120 0.007 0.000 0.297 181 V C 1.378 177.476 176.094 0.006 0.000 1.024 181 V CA 1.454 63.762 62.300 0.013 0.000 1.105 181 V CB 0.792 32.639 31.823 0.039 0.000 0.938 181 V HN 0.720 nan 8.190 nan 0.000 0.482 182 G N 3.951 112.764 108.800 0.021 0.000 2.232 182 G HA2 -0.205 3.759 3.960 0.007 0.000 0.226 182 G HA3 -0.205 3.759 3.960 0.007 0.000 0.226 182 G C -0.027 174.877 174.900 0.007 0.000 0.996 182 G CA -0.001 45.118 45.100 0.033 0.000 0.626 182 G HN 0.848 nan 8.290 nan 0.000 0.509 183 L N 2.210 123.420 121.223 -0.020 0.000 2.597 183 L HA 0.433 4.777 4.340 0.007 0.000 0.271 183 L C 1.284 178.131 176.870 -0.039 0.000 1.157 183 L CA 1.458 56.267 54.840 -0.052 0.000 0.928 183 L CB -0.762 41.258 42.059 -0.065 0.000 1.216 183 L HN 0.452 nan 8.230 nan 0.000 0.481 184 E N 1.993 122.167 120.200 -0.042 0.000 2.722 184 E HA -0.278 4.075 4.350 0.007 0.000 0.265 184 E C -0.389 176.206 176.600 -0.007 0.000 1.081 184 E CA 0.974 57.356 56.400 -0.029 0.000 0.781 184 E CB -0.947 28.727 29.700 -0.043 0.000 1.372 184 E HN 0.746 nan 8.360 nan 0.000 0.423 185 D N -0.957 119.447 120.400 0.007 0.000 2.364 185 D HA 0.220 4.864 4.640 0.007 0.000 0.251 185 D C -2.131 174.191 176.300 0.038 0.000 1.282 185 D CA -2.133 51.879 54.000 0.020 0.000 0.927 185 D CB 1.212 42.024 40.800 0.020 0.000 1.267 185 D HN -0.232 nan 8.370 nan 0.000 0.531 186 P HA -0.100 nan 4.420 nan 0.000 0.223 186 P C 1.175 178.510 177.300 0.059 0.000 1.144 186 P CA 0.885 64.020 63.100 0.058 0.000 0.783 186 P CB 0.313 32.044 31.700 0.052 0.000 0.771 187 S N -2.120 113.609 115.700 0.048 0.000 2.528 187 S HA 0.281 4.755 4.470 0.007 0.000 0.219 187 S C 0.979 175.613 174.600 0.058 0.000 0.985 187 S CA -0.130 58.098 58.200 0.047 0.000 0.914 187 S CB -0.381 62.840 63.200 0.036 0.000 0.776 187 S HN 0.047 nan 8.310 nan 0.000 0.526 188 A N 1.026 123.884 122.820 0.064 0.000 2.312 188 A HA 0.780 5.104 4.320 0.007 0.000 0.326 188 A C -0.127 177.519 177.584 0.103 0.000 1.172 188 A CA -0.562 51.519 52.037 0.072 0.000 0.821 188 A CB 1.428 20.461 19.000 0.055 0.000 1.166 188 A HN 0.415 nan 8.150 nan 0.000 0.493 189 S N 2.119 117.891 115.700 0.120 0.000 2.546 189 S HA 0.641 5.115 4.470 0.007 0.000 0.272 189 S C -2.245 172.431 174.600 0.126 0.000 1.140 189 S CA -0.887 57.419 58.200 0.177 0.000 0.920 189 S CB 1.785 65.150 63.200 0.276 0.000 1.083 189 S HN 0.499 nan 8.310 nan 0.000 0.476 190 P HA 0.124 nan 4.420 nan 0.000 0.229 190 P C 0.019 177.243 177.300 -0.127 0.000 1.160 190 P CA 0.294 63.383 63.100 -0.019 0.000 0.777 190 P CB 0.085 31.738 31.700 -0.078 0.000 0.814 191 L N 0.794 122.026 121.223 0.015 0.000 2.349 191 L HA 0.588 4.931 4.340 0.007 0.000 0.278 191 L C -2.847 174.103 176.870 0.133 0.000 0.996 191 L CA -2.806 51.984 54.840 -0.082 0.000 0.825 191 L CB 1.826 43.716 42.059 -0.282 0.000 1.243 191 L HN -0.321 nan 8.230 nan 0.000 0.412 192 P HA 0.118 nan 4.420 nan 0.000 0.265 192 P C 0.144 177.609 177.300 0.274 0.000 1.193 192 P CA 0.181 63.358 63.100 0.128 0.000 0.765 192 P CB 0.948 32.676 31.700 0.047 0.000 0.823 193 A N 4.410 127.386 122.820 0.260 0.000 1.927 193 A HA -0.266 4.058 4.320 0.007 0.000 0.220 193 A C 1.789 179.525 177.584 0.254 0.000 1.185 193 A CA 2.122 54.300 52.037 0.235 0.000 0.639 193 A CB -1.195 17.819 19.000 0.024 0.000 0.820 193 A HN 0.736 nan 8.150 nan 0.000 0.451 194 E N -0.107 120.181 120.200 0.147 0.000 2.409 194 E HA -0.043 4.311 4.350 0.007 0.000 0.198 194 E C 1.361 178.027 176.600 0.110 0.000 1.024 194 E CA 0.877 57.339 56.400 0.103 0.000 0.861 194 E CB -0.343 29.391 29.700 0.057 0.000 0.788 194 E HN 0.643 nan 8.360 nan 0.000 0.521 195 L N -0.013 121.287 121.223 0.127 0.000 2.585 195 L HA 0.245 4.589 4.340 0.007 0.000 0.226 195 L C 0.284 177.169 176.870 0.025 0.000 1.113 195 L CA -0.464 54.395 54.840 0.033 0.000 0.876 195 L CB -0.028 41.990 42.059 -0.068 0.000 1.072 195 L HN 0.036 nan 8.230 nan 0.000 0.468 196 F N 2.442 122.382 119.950 -0.016 0.000 2.529 196 F HA 0.129 4.661 4.527 0.008 0.000 0.365 196 F C -1.305 174.489 175.800 -0.010 0.000 1.102 196 F CA -1.700 56.287 58.000 -0.022 0.000 1.271 196 F CB 0.095 39.060 39.000 -0.058 0.000 1.120 196 F HN -0.123 nan 8.300 nan 0.000 0.579 197 P HA 0.054 nan 4.420 nan 0.000 0.275 197 P C -0.610 176.751 177.300 0.102 0.000 1.266 197 P CA -0.176 62.985 63.100 0.101 0.000 0.793 197 P CB 0.739 32.483 31.700 0.073 0.000 1.074 198 E N -0.923 119.314 120.200 0.063 0.000 2.501 198 E HA 0.069 4.423 4.350 0.007 0.000 0.200 198 E C 0.178 176.796 176.600 0.029 0.000 1.016 198 E CA 0.010 56.435 56.400 0.041 0.000 0.921 198 E CB 0.347 30.064 29.700 0.029 0.000 1.034 198 E HN 0.518 nan 8.360 nan 0.000 0.468 199 E N -0.701 119.520 120.200 0.035 0.000 2.390 199 E HA 0.591 4.945 4.350 0.007 0.000 0.280 199 E C 0.103 176.719 176.600 0.027 0.000 0.992 199 E CA -0.882 55.532 56.400 0.023 0.000 0.790 199 E CB 1.915 31.625 29.700 0.016 0.000 1.248 199 E HN 0.063 nan 8.360 nan 0.000 0.447 200 G N 0.233 109.045 108.800 0.020 0.000 2.297 200 G HA2 0.432 4.396 3.960 0.007 0.000 0.209 200 G HA3 0.432 4.396 3.960 0.007 0.000 0.209 200 G C -1.446 173.471 174.900 0.028 0.000 1.267 200 G CA -0.047 45.065 45.100 0.019 0.000 1.127 200 G HN 1.198 nan 8.290 nan 0.000 0.498 201 A N -1.178 121.665 122.820 0.039 0.000 2.556 201 A HA 1.113 5.437 4.320 0.007 0.000 0.294 201 A C -0.193 177.444 177.584 0.087 0.000 1.091 201 A CA 0.488 52.557 52.037 0.052 0.000 0.704 201 A CB 1.426 20.448 19.000 0.038 0.000 1.300 201 A HN 2.598 nan 8.150 nan 0.000 0.406 202 A N 0.458 123.340 122.820 0.104 0.000 2.398 202 A HA 0.704 5.028 4.320 0.007 0.000 0.301 202 A C -1.283 176.432 177.584 0.218 0.000 1.041 202 A CA -0.439 51.696 52.037 0.164 0.000 0.711 202 A CB 1.412 20.442 19.000 0.049 0.000 1.240 202 A HN 1.420 nan 8.150 nan 0.000 0.420 203 V N 2.259 122.369 119.914 0.326 0.000 2.540 203 V HA 0.494 4.618 4.120 0.007 0.000 0.302 203 V C -1.072 175.249 176.094 0.379 0.000 1.035 203 V CA -0.560 61.919 62.300 0.298 0.000 0.873 203 V CB 1.950 33.945 31.823 0.287 0.000 0.992 203 V HN 0.921 nan 8.190 nan 0.000 0.428 204 D N 3.076 123.655 120.400 0.298 0.000 2.391 204 D HA 0.434 5.077 4.640 0.007 0.000 0.245 204 D C 0.700 177.094 176.300 0.156 0.000 1.069 204 D CA -0.414 53.723 54.000 0.228 0.000 0.831 204 D CB 2.138 43.118 40.800 0.300 0.000 1.204 204 D HN 0.375 nan 8.370 nan 0.000 0.503 205 L N 2.113 123.407 121.223 0.119 0.000 2.313 205 L HA 0.078 4.422 4.340 0.007 0.000 0.214 205 L C 0.803 177.769 176.870 0.159 0.000 1.119 205 L CA 0.372 55.305 54.840 0.155 0.000 0.809 205 L CB 0.019 42.145 42.059 0.112 0.000 0.933 205 L HN 0.187 nan 8.230 nan 0.000 0.449 206 V N 0.671 120.618 119.914 0.056 0.000 2.508 206 V HA -0.104 4.020 4.120 0.007 0.000 0.281 206 V C 0.450 176.549 176.094 0.008 0.000 1.041 206 V CA 0.064 62.336 62.300 -0.048 0.000 1.016 206 V CB 0.404 32.193 31.823 -0.057 0.000 0.984 206 V HN 0.309 nan 8.190 nan 0.000 0.478 207 Y N 2.589 122.879 120.300 -0.017 0.000 2.641 207 Y HA 0.588 5.141 4.550 0.006 0.000 0.248 207 Y C 0.638 176.515 175.900 -0.039 0.000 1.170 207 Y CA -0.944 57.125 58.100 -0.051 0.000 1.201 207 Y CB 0.159 38.588 38.460 -0.051 0.000 1.232 207 Y HN 0.388 nan 8.280 nan 0.000 0.537 208 R N 3.016 123.409 120.500 -0.179 0.000 2.467 208 R HA 0.342 4.686 4.340 0.007 0.000 0.299 208 R C -2.978 173.281 176.300 -0.068 0.000 1.120 208 R CA -1.907 54.134 56.100 -0.099 0.000 0.940 208 R CB 1.666 31.871 30.300 -0.157 0.000 1.161 208 R HN 0.050 nan 8.270 nan 0.000 0.506 209 P HA -0.029 nan 4.420 nan 0.000 0.273 209 P C 0.348 177.660 177.300 0.019 0.000 1.250 209 P CA -0.464 62.652 63.100 0.028 0.000 0.793 209 P CB 1.011 32.750 31.700 0.065 0.000 1.011 210 L N 0.905 122.137 121.223 0.015 0.000 2.005 210 L HA 0.053 4.397 4.340 0.007 0.000 0.207 210 L C 0.771 177.449 176.870 -0.320 0.000 1.072 210 L CA 1.446 56.205 54.840 -0.135 0.000 0.744 210 L CB -1.144 40.831 42.059 -0.141 0.000 0.895 210 L HN 0.352 nan 8.230 nan 0.000 0.433 211 W N 1.360 122.702 121.300 0.071 0.000 2.120 211 W HA 0.366 5.030 4.660 0.007 0.000 0.371 211 W C 0.705 177.264 176.519 0.068 0.000 0.865 211 W CA -0.501 56.883 57.345 0.064 0.000 1.529 211 W CB -0.355 29.126 29.460 0.036 0.000 1.623 211 W HN 0.097 nan 8.180 nan 0.000 0.325 212 T N -1.989 112.686 114.554 0.201 0.000 2.734 212 T HA 0.019 4.373 4.350 0.007 0.000 0.314 212 T C 1.506 176.338 174.700 0.221 0.000 1.057 212 T CA -0.309 61.904 62.100 0.189 0.000 1.047 212 T CB 1.184 70.167 68.868 0.191 0.000 0.991 212 T HN 0.539 nan 8.240 nan 0.000 0.540 213 R N -0.212 120.402 120.500 0.189 0.000 2.096 213 R HA -0.091 4.253 4.340 0.007 0.000 0.235 213 R C 2.140 178.558 176.300 0.198 0.000 1.127 213 R CA 1.333 57.529 56.100 0.160 0.000 0.968 213 R CB -0.538 29.846 30.300 0.139 0.000 0.861 213 R HN 0.736 nan 8.270 nan 0.000 0.440 214 F N 1.293 121.323 119.950 0.133 0.000 2.069 214 F HA -0.199 4.332 4.527 0.006 0.000 0.298 214 F C 1.802 177.717 175.800 0.192 0.000 1.113 214 F CA 1.661 59.792 58.000 0.218 0.000 1.214 214 F CB -0.364 38.758 39.000 0.204 0.000 0.978 214 F HN -0.015 nan 8.300 nan 0.000 0.474 215 L N -0.245 121.094 121.223 0.193 0.000 2.141 215 L HA -0.170 4.173 4.340 0.007 0.000 0.209 215 L C 2.619 179.539 176.870 0.083 0.000 1.094 215 L CA 1.226 56.138 54.840 0.120 0.000 0.763 215 L CB -0.576 41.666 42.059 0.306 0.000 0.908 215 L HN 0.088 nan 8.230 nan 0.000 0.437 216 R N -0.066 120.492 120.500 0.095 0.000 2.092 216 R HA -0.143 4.200 4.340 0.007 0.000 0.231 216 R C 2.151 178.349 176.300 -0.169 0.000 1.119 216 R CA 1.212 57.310 56.100 -0.002 0.000 0.970 216 R CB -0.143 30.173 30.300 0.026 0.000 0.864 216 R HN 0.449 nan 8.270 nan 0.000 0.440 217 E N 0.442 120.461 120.200 -0.303 0.000 2.047 217 E HA -0.152 4.201 4.350 0.007 0.000 0.191 217 E C 2.082 178.194 176.600 -0.813 0.000 0.987 217 E CA 1.132 57.163 56.400 -0.616 0.000 0.799 217 E CB -0.106 29.046 29.700 -0.913 0.000 0.752 217 E HN 0.340 nan 8.360 nan 0.000 0.449 218 A N 1.779 124.119 122.820 -0.799 0.000 1.877 218 A HA -0.241 4.083 4.320 0.007 0.000 0.216 218 A C 2.078 179.530 177.584 -0.220 0.000 1.186 218 A CA 1.698 53.465 52.037 -0.450 0.000 0.620 218 A CB -0.407 18.460 19.000 -0.222 0.000 0.822 218 A HN 0.063 nan 8.150 nan 0.000 0.443 219 K N -0.370 119.938 120.400 -0.154 0.000 2.097 219 K HA -0.083 4.241 4.320 0.007 0.000 0.206 219 K C 2.052 178.576 176.600 -0.127 0.000 1.049 219 K CA 1.156 57.387 56.287 -0.093 0.000 0.933 219 K CB -0.304 32.153 32.500 -0.072 0.000 0.717 219 K HN 0.382 nan 8.250 nan 0.000 0.442 220 A N 0.980 123.697 122.820 -0.172 0.000 2.070 220 A HA -0.094 4.230 4.320 0.007 0.000 0.220 220 A C 1.535 179.037 177.584 -0.138 0.000 1.159 220 A CA 1.203 53.147 52.037 -0.155 0.000 0.656 220 A CB -0.110 18.786 19.000 -0.174 0.000 0.800 220 A HN 0.130 nan 8.150 nan 0.000 0.453 221 K N -1.041 119.263 120.400 -0.161 0.000 2.417 221 K HA 0.168 4.492 4.320 0.007 0.000 0.196 221 K C 1.033 177.599 176.600 -0.056 0.000 1.023 221 K CA 0.646 56.871 56.287 -0.103 0.000 1.122 221 K CB -0.167 32.271 32.500 -0.102 0.000 0.850 221 K HN 0.714 nan 8.250 nan 0.000 0.521 222 G N 1.577 110.341 108.800 -0.061 0.000 2.148 222 G HA2 -0.253 3.711 3.960 0.007 0.000 0.254 222 G HA3 -0.253 3.711 3.960 0.007 0.000 0.254 222 G C 0.099 174.988 174.900 -0.018 0.000 0.981 222 G CA 0.006 45.084 45.100 -0.036 0.000 0.670 222 G HN 0.233 nan 8.290 nan 0.000 0.528 223 L N -0.093 121.121 121.223 -0.016 0.000 2.395 223 L HA 0.407 4.751 4.340 0.007 0.000 0.269 223 L C 1.090 177.970 176.870 0.018 0.000 1.133 223 L CA -0.647 54.199 54.840 0.010 0.000 0.812 223 L CB 0.928 43.005 42.059 0.030 0.000 1.125 223 L HN 0.105 nan 8.230 nan 0.000 0.452 224 K N 2.070 122.486 120.400 0.027 0.000 2.322 224 K HA 0.386 4.710 4.320 0.007 0.000 0.283 224 K C -0.785 175.854 176.600 0.064 0.000 1.042 224 K CA -0.420 55.891 56.287 0.039 0.000 0.958 224 K CB 0.915 33.432 32.500 0.027 0.000 0.984 224 K HN 0.471 nan 8.250 nan 0.000 0.473 225 V N 0.850 120.826 119.914 0.102 0.000 2.864 225 V HA 0.544 4.668 4.120 0.007 0.000 0.314 225 V C -1.054 175.123 176.094 0.140 0.000 1.073 225 V CA -0.983 61.402 62.300 0.143 0.000 0.956 225 V CB 1.653 33.614 31.823 0.230 0.000 1.023 225 V HN 0.896 nan 8.190 nan 0.000 0.435 226 Q N 1.450 121.307 119.800 0.094 0.000 2.331 226 Q HA 0.582 4.926 4.340 0.007 0.000 0.272 226 Q C -0.205 175.775 176.000 -0.033 0.000 1.062 226 Q CA -0.394 55.426 55.803 0.029 0.000 0.806 226 Q CB 2.479 31.227 28.738 0.016 0.000 1.312 226 Q HN 1.162 nan 8.270 nan 0.000 0.431 227 T N -0.454 114.004 114.554 -0.160 0.000 2.771 227 T HA 0.385 4.739 4.350 0.007 0.000 0.290 227 T C 1.044 175.716 174.700 -0.047 0.000 1.005 227 T CA 0.061 62.029 62.100 -0.221 0.000 0.944 227 T CB 0.746 69.364 68.868 -0.416 0.000 1.147 227 T HN 0.718 nan 8.240 nan 0.000 0.534 228 G N -0.763 108.047 108.800 0.016 0.000 2.985 228 G HA2 0.146 4.110 3.960 0.007 0.000 0.209 228 G HA3 0.146 4.110 3.960 0.007 0.000 0.209 228 G C 1.338 176.223 174.900 -0.025 0.000 1.165 228 G CA -0.170 44.995 45.100 0.109 0.000 0.776 228 G HN 0.650 nan 8.290 nan 0.000 0.541 229 L N 0.441 121.592 121.223 -0.121 0.000 2.056 229 L HA -0.025 4.319 4.340 0.007 0.000 0.207 229 L C 0.013 176.820 176.870 -0.106 0.000 1.078 229 L CA 1.084 55.799 54.840 -0.208 0.000 0.749 229 L CB -1.162 40.784 42.059 -0.188 0.000 0.901 229 L HN 0.114 nan 8.230 nan 0.000 0.433 230 P HA -0.231 nan 4.420 nan 0.000 0.215 230 P C 1.896 179.298 177.300 0.170 0.000 1.157 230 P CA 1.596 64.745 63.100 0.082 0.000 0.868 230 P CB -0.016 31.730 31.700 0.077 0.000 0.788 231 M N -1.218 118.452 119.600 0.116 0.000 2.117 231 M HA -0.165 4.319 4.480 0.007 0.000 0.262 231 M C 1.909 178.295 176.300 0.144 0.000 1.065 231 M CA 1.723 57.124 55.300 0.168 0.000 1.114 231 M CB -0.707 32.022 32.600 0.215 0.000 1.361 231 M HN -0.131 nan 8.290 nan 0.000 0.408 232 L N 0.879 122.125 121.223 0.037 0.000 2.012 232 L HA -0.122 4.222 4.340 0.007 0.000 0.210 232 L C 2.448 179.293 176.870 -0.041 0.000 1.073 232 L CA 2.350 57.170 54.840 -0.033 0.000 0.748 232 L CB -1.040 40.871 42.059 -0.247 0.000 0.891 232 L HN 0.343 nan 8.230 nan 0.000 0.431 233 A N -1.196 121.575 122.820 -0.081 0.000 1.858 233 A HA -0.243 4.081 4.320 0.007 0.000 0.216 233 A C 2.077 179.568 177.584 -0.155 0.000 1.190 233 A CA 1.901 53.834 52.037 -0.174 0.000 0.617 233 A CB -1.459 17.396 19.000 -0.242 0.000 0.827 233 A HN 0.654 nan 8.150 nan 0.000 0.443 234 W N 0.510 121.767 121.300 -0.073 0.000 2.363 234 W HA -0.194 4.470 4.660 0.008 0.000 0.296 234 W C 2.751 179.254 176.519 -0.028 0.000 1.212 234 W CA 1.732 59.048 57.345 -0.049 0.000 1.260 234 W CB -0.247 29.192 29.460 -0.036 0.000 1.131 234 W HN 0.660 nan 8.180 nan 0.000 0.530 235 Q N -0.394 119.536 119.800 0.217 0.000 2.224 235 Q HA -0.001 4.343 4.340 0.007 0.000 0.203 235 Q C 2.116 178.163 176.000 0.079 0.000 0.970 235 Q CA 2.084 57.977 55.803 0.151 0.000 0.865 235 Q CB -1.410 27.420 28.738 0.152 0.000 0.922 235 Q HN 0.164 nan 8.270 nan 0.000 0.445 236 G N 0.547 109.373 108.800 0.043 0.000 2.395 236 G HA2 -0.038 3.926 3.960 0.007 0.000 0.214 236 G HA3 -0.038 3.926 3.960 0.007 0.000 0.214 236 G C 1.580 176.455 174.900 -0.041 0.000 1.177 236 G CA 0.753 45.873 45.100 0.034 0.000 0.794 236 G HN 0.556 nan 8.290 nan 0.000 0.532 237 A N 0.843 123.580 122.820 -0.138 0.000 1.883 237 A HA 0.021 4.345 4.320 0.007 0.000 0.217 237 A C 2.441 180.003 177.584 -0.037 0.000 1.186 237 A CA 1.415 53.359 52.037 -0.155 0.000 0.624 237 A CB -0.544 18.251 19.000 -0.343 0.000 0.822 237 A HN 0.341 nan 8.150 nan 0.000 0.444 238 L N -0.874 120.351 121.223 0.003 0.000 2.083 238 L HA -0.221 4.123 4.340 0.007 0.000 0.209 238 L C 3.107 179.878 176.870 -0.165 0.000 1.083 238 L CA 1.072 55.910 54.840 -0.003 0.000 0.752 238 L CB -0.620 41.483 42.059 0.073 0.000 0.899 238 L HN 0.466 nan 8.230 nan 0.000 0.433 239 A N -0.237 122.428 122.820 -0.258 0.000 1.902 239 A HA -0.264 4.060 4.320 0.007 0.000 0.217 239 A C 2.169 179.170 177.584 -0.971 0.000 1.181 239 A CA 1.465 53.078 52.037 -0.706 0.000 0.623 239 A CB -0.843 17.706 19.000 -0.752 0.000 0.818 239 A HN 0.362 nan 8.150 nan 0.000 0.443 240 F N 0.322 119.954 119.950 -0.529 0.000 2.126 240 F HA -0.169 4.362 4.527 0.006 0.000 0.299 240 F C 2.477 178.218 175.800 -0.098 0.000 1.096 240 F CA 2.040 59.940 58.000 -0.166 0.000 1.255 240 F CB -0.105 38.889 39.000 -0.010 0.000 0.997 240 F HN 0.169 nan 8.300 nan 0.000 0.479 241 R N -0.043 120.468 120.500 0.018 0.000 2.092 241 R HA -0.154 4.190 4.340 0.007 0.000 0.231 241 R C 2.156 178.380 176.300 -0.126 0.000 1.119 241 R CA 1.260 57.356 56.100 -0.006 0.000 0.970 241 R CB -0.608 29.691 30.300 -0.001 0.000 0.864 241 R HN 0.288 nan 8.270 nan 0.000 0.440 242 L N 0.220 121.274 121.223 -0.281 0.000 1.989 242 L HA -0.218 4.126 4.340 0.007 0.000 0.211 242 L C 2.188 178.952 176.870 -0.176 0.000 1.071 242 L CA 1.708 56.322 54.840 -0.377 0.000 0.749 242 L CB -0.969 40.709 42.059 -0.635 0.000 0.890 242 L HN 0.314 nan 8.230 nan 0.000 0.431 243 W N -0.741 120.482 121.300 -0.128 0.000 2.388 243 W HA -0.081 4.583 4.660 0.007 0.000 0.294 243 W C 2.465 178.929 176.519 -0.092 0.000 1.212 243 W CA 1.857 59.160 57.345 -0.069 0.000 1.271 243 W CB -1.535 27.901 29.460 -0.040 0.000 1.126 243 W HN 0.436 nan 8.180 nan 0.000 0.535 244 T N -5.226 109.353 114.554 0.041 0.000 2.964 244 T HA 0.401 4.754 4.350 0.007 0.000 0.249 244 T C 1.601 176.315 174.700 0.024 0.000 1.000 244 T CA 0.967 63.076 62.100 0.015 0.000 0.992 244 T CB 0.571 69.403 68.868 -0.061 0.000 1.087 244 T HN 0.190 nan 8.240 nan 0.000 0.489 245 G N 1.377 110.185 108.800 0.013 0.000 2.176 245 G HA2 -0.124 3.840 3.960 0.007 0.000 0.232 245 G HA3 -0.124 3.840 3.960 0.007 0.000 0.232 245 G C -0.217 174.713 174.900 0.050 0.000 0.986 245 G CA 0.022 45.131 45.100 0.015 0.000 0.643 245 G HN 0.644 nan 8.290 nan 0.000 0.522 246 L N 0.208 121.494 121.223 0.106 0.000 2.334 246 L HA 0.768 5.112 4.340 0.007 0.000 0.276 246 L C -0.192 176.792 176.870 0.190 0.000 1.014 246 L CA -1.254 53.676 54.840 0.149 0.000 0.815 246 L CB 1.894 44.081 42.059 0.213 0.000 1.268 246 L HN 0.068 nan 8.230 nan 0.000 0.428 247 L N 6.060 127.338 121.223 0.092 0.000 2.283 247 L HA 0.524 4.868 4.340 0.007 0.000 0.281 247 L C -2.061 174.776 176.870 -0.055 0.000 1.033 247 L CA -1.484 53.378 54.840 0.037 0.000 0.848 247 L CB 0.629 42.697 42.059 0.015 0.000 1.226 247 L HN 0.314 nan 8.230 nan 0.000 0.429 248 P HA 0.070 nan 4.420 nan 0.000 0.272 248 P C -0.907 176.263 177.300 -0.217 0.000 1.223 248 P CA -0.355 62.590 63.100 -0.257 0.000 0.784 248 P CB 0.648 32.051 31.700 -0.495 0.000 0.923 249 D N 2.292 122.615 120.400 -0.128 0.000 2.412 249 D HA 0.032 4.676 4.640 0.007 0.000 0.257 249 D C -1.481 174.670 176.300 -0.249 0.000 1.217 249 D CA -1.351 52.572 54.000 -0.130 0.000 0.897 249 D CB 0.366 41.169 40.800 0.006 0.000 1.132 249 D HN 0.115 nan 8.370 nan 0.000 0.493 250 P HA -0.119 nan 4.420 nan 0.000 0.215 250 P C 1.137 178.155 177.300 -0.469 0.000 1.153 250 P CA 0.848 63.494 63.100 -0.756 0.000 0.853 250 P CB 0.245 30.951 31.700 -1.657 0.000 0.788 251 S N -0.520 114.993 115.700 -0.312 0.000 2.368 251 S HA -0.098 4.376 4.470 0.007 0.000 0.225 251 S C 2.227 176.649 174.600 -0.298 0.000 1.030 251 S CA 1.567 59.637 58.200 -0.216 0.000 0.999 251 S CB -1.529 61.598 63.200 -0.121 0.000 0.844 251 S HN 0.273 nan 8.310 nan 0.000 0.459 252 G N 1.374 109.977 108.800 -0.329 0.000 2.418 252 G HA2 -0.190 3.774 3.960 0.007 0.000 0.217 252 G HA3 -0.190 3.774 3.960 0.007 0.000 0.217 252 G C 1.387 175.638 174.900 -1.083 0.000 1.158 252 G CA 0.793 45.470 45.100 -0.705 0.000 0.771 252 G HN 0.405 nan 8.290 nan 0.000 0.545 253 M N -0.102 119.124 119.600 -0.625 0.000 2.175 253 M HA 0.030 4.514 4.480 0.007 0.000 0.264 253 M C 2.416 178.472 176.300 -0.407 0.000 1.063 253 M CA 1.271 56.282 55.300 -0.482 0.000 1.119 253 M CB -0.205 32.192 32.600 -0.338 0.000 1.377 253 M HN 0.338 nan 8.290 nan 0.000 0.415 254 E N 0.712 120.701 120.200 -0.351 0.000 2.077 254 E HA -0.267 4.087 4.350 0.007 0.000 0.193 254 E C 1.846 178.294 176.600 -0.253 0.000 0.989 254 E CA 1.468 57.712 56.400 -0.261 0.000 0.800 254 E CB 0.034 29.617 29.700 -0.195 0.000 0.746 254 E HN 0.512 nan 8.360 nan 0.000 0.452 255 E N -0.077 119.943 120.200 -0.300 0.000 2.058 255 E HA -0.223 4.131 4.350 0.007 0.000 0.194 255 E C 1.946 178.387 176.600 -0.265 0.000 0.997 255 E CA 1.177 57.419 56.400 -0.263 0.000 0.801 255 E CB -0.178 29.343 29.700 -0.299 0.000 0.746 255 E HN 0.328 nan 8.360 nan 0.000 0.450 256 A N 1.097 123.688 122.820 -0.381 0.000 1.908 256 A HA -0.163 4.161 4.320 0.007 0.000 0.218 256 A C 2.391 179.874 177.584 -0.169 0.000 1.181 256 A CA 1.982 53.853 52.037 -0.276 0.000 0.627 256 A CB -0.863 17.946 19.000 -0.319 0.000 0.818 256 A HN 0.435 nan 8.150 nan 0.000 0.445 257 A N -0.428 122.277 122.820 -0.191 0.000 1.877 257 A HA -0.168 4.156 4.320 0.007 0.000 0.216 257 A C 2.254 179.777 177.584 -0.102 0.000 1.186 257 A CA 1.750 53.700 52.037 -0.144 0.000 0.620 257 A CB -0.543 18.337 19.000 -0.200 0.000 0.822 257 A HN 0.562 nan 8.150 nan 0.000 0.443 258 R N -0.373 120.059 120.500 -0.113 0.000 2.082 258 R HA -0.165 4.179 4.340 0.007 0.000 0.234 258 R C 2.384 178.662 176.300 -0.036 0.000 1.136 258 R CA 1.885 57.944 56.100 -0.067 0.000 0.935 258 R CB -0.313 29.946 30.300 -0.069 0.000 0.842 258 R HN 0.513 nan 8.270 nan 0.000 0.430 259 R N -0.379 120.091 120.500 -0.050 0.000 2.159 259 R HA -0.114 4.230 4.340 0.007 0.000 0.237 259 R C 2.082 178.379 176.300 -0.005 0.000 1.131 259 R CA 1.228 57.312 56.100 -0.026 0.000 0.982 259 R CB -0.213 30.063 30.300 -0.039 0.000 0.868 259 R HN 0.307 nan 8.270 nan 0.000 0.453 260 A N 0.419 123.235 122.820 -0.007 0.000 2.123 260 A HA 0.027 4.351 4.320 0.007 0.000 0.214 260 A C 1.920 179.532 177.584 0.046 0.000 1.152 260 A CA 0.535 52.586 52.037 0.023 0.000 0.728 260 A CB -0.061 18.952 19.000 0.021 0.000 0.814 260 A HN 0.183 nan 8.150 nan 0.000 0.464 261 L N -1.709 119.537 121.223 0.039 0.000 2.418 261 L HA 0.137 4.481 4.340 0.007 0.000 0.218 261 L C 1.811 178.710 176.870 0.049 0.000 1.125 261 L CA 0.823 55.699 54.840 0.060 0.000 0.835 261 L CB 0.033 42.131 42.059 0.065 0.000 0.953 261 L HN 0.575 nan 8.230 nan 0.000 0.454 262 G N -0.547 108.276 108.800 0.038 0.000 2.176 262 G HA2 -0.226 3.738 3.960 0.007 0.000 0.232 262 G HA3 -0.226 3.738 3.960 0.007 0.000 0.232 262 G C 0.209 175.130 174.900 0.035 0.000 0.986 262 G CA 0.129 45.250 45.100 0.035 0.000 0.643 262 G HN 0.105 nan 8.290 nan 0.000 0.522 263 V N 0.000 119.937 119.914 0.038 0.000 2.409 263 V HA 0.000 4.124 4.120 0.007 0.000 0.244 263 V CA 0.000 62.328 62.300 0.047 0.000 1.235 263 V CB 0.000 31.862 31.823 0.064 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556