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 2d5c_1_B 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 VGLXXXXASP 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 0.000 176.178 176.300 -0.204 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 L N 2.416 123.503 121.223 -0.228 0.000 2.265 2 L HA 0.494 4.833 4.340 -0.002 0.000 0.288 2 L C -0.331 176.137 176.870 -0.670 0.000 1.058 2 L CA -0.631 53.922 54.840 -0.478 0.000 0.809 2 L CB 0.433 42.275 42.059 -0.362 0.000 1.179 2 L HN 0.392 nan 8.230 nan 0.000 0.429 3 R N 4.572 124.543 120.500 -0.881 0.000 2.360 3 R HA 0.580 4.919 4.340 -0.002 0.000 0.318 3 R C -1.057 174.773 176.300 -0.784 0.000 0.950 3 R CA -0.387 55.245 56.100 -0.780 0.000 0.837 3 R CB 1.169 30.923 30.300 -0.910 0.000 1.165 3 R HN 0.349 nan 8.270 nan 0.000 0.458 4 F N 0.328 120.202 119.950 -0.127 0.000 2.631 4 F HA 0.858 5.384 4.527 -0.002 0.000 0.328 4 F C 0.194 175.779 175.800 -0.358 0.000 1.067 4 F CA -1.116 56.701 58.000 -0.305 0.000 0.969 4 F CB 2.174 40.871 39.000 -0.505 0.000 1.332 4 F HN 0.491 nan 8.300 nan 0.000 0.490 5 A N 0.318 122.819 122.820 -0.531 0.000 2.586 5 A HA 0.634 4.953 4.320 -0.002 0.000 0.291 5 A C -2.255 174.997 177.584 -0.553 0.000 1.062 5 A CA -0.698 50.979 52.037 -0.601 0.000 0.666 5 A CB 1.479 20.360 19.000 -0.198 0.000 1.281 5 A HN 0.739 nan 8.150 nan 0.000 0.421 6 V N 1.980 121.757 119.914 -0.229 0.000 2.417 6 V HA 0.715 4.834 4.120 -0.002 0.000 0.291 6 V C -1.078 175.041 176.094 0.042 0.000 1.024 6 V CA -0.600 61.730 62.300 0.051 0.000 0.861 6 V CB 0.963 32.958 31.823 0.287 0.000 0.985 6 V HN 0.722 nan 8.190 nan 0.000 0.436 7 L N 7.348 128.571 121.223 0.000 0.000 2.307 7 L HA 1.016 5.355 4.340 -0.002 0.000 0.284 7 L C 0.491 177.361 176.870 0.000 0.000 1.023 7 L CA -0.065 54.746 54.840 -0.047 0.000 0.810 7 L CB 1.539 43.498 42.059 -0.168 0.000 1.231 7 L HN 0.883 nan 8.230 nan 0.000 0.423 8 G N 0.599 109.411 108.800 0.020 0.000 2.322 8 G HA2 0.380 4.339 3.960 -0.002 0.000 0.295 8 G HA3 0.380 4.339 3.960 -0.002 0.000 0.295 8 G C -2.374 172.597 174.900 0.118 0.000 1.369 8 G CA -0.611 44.522 45.100 0.054 0.000 0.821 8 G HN 0.649 nan 8.290 nan 0.000 0.536 9 H N 0.797 119.862 119.070 -0.007 0.000 3.277 9 H HA 0.633 5.188 4.556 -0.001 0.000 0.329 9 H C -2.559 172.760 175.328 -0.015 0.000 1.034 9 H CA -0.968 55.074 56.048 -0.010 0.000 1.530 9 H CB 2.397 32.146 29.762 -0.020 0.000 1.837 9 H HN 0.558 nan 8.280 nan 0.000 0.493 10 P HA 0.205 nan 4.420 nan 0.000 0.282 10 P C -0.022 177.235 177.300 -0.072 0.000 1.259 10 P CA -0.618 62.321 63.100 -0.268 0.000 0.826 10 P CB 2.434 33.915 31.700 -0.364 0.000 1.064 11 V N -3.680 116.239 119.914 0.008 0.000 3.382 11 V HA 0.362 4.481 4.120 -0.002 0.000 0.296 11 V C 1.724 177.885 176.094 0.111 0.000 1.529 11 V CA 0.704 63.051 62.300 0.079 0.000 1.048 11 V CB -0.503 31.395 31.823 0.125 0.000 0.878 11 V HN 0.484 nan 8.190 nan 0.000 0.442 12 A N 0.085 122.951 122.820 0.076 0.000 2.125 12 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 12 A C 1.732 179.506 177.584 0.317 0.000 1.156 12 A CA 1.899 54.033 52.037 0.161 0.000 0.671 12 A CB -0.993 18.088 19.000 0.134 0.000 0.794 12 A HN 0.833 nan 8.150 nan 0.000 0.459 13 H N -1.216 117.890 119.070 0.060 0.000 2.542 13 H HA 0.216 4.772 4.556 -0.001 0.000 0.283 13 H C 0.425 175.800 175.328 0.078 0.000 1.059 13 H CA -0.038 56.046 56.048 0.061 0.000 1.162 13 H CB 0.390 30.181 29.762 0.048 0.000 1.539 13 H HN 0.413 nan 8.280 nan 0.000 0.543 14 S N 1.140 116.963 115.700 0.204 0.000 2.549 14 S HA 0.073 4.542 4.470 -0.002 0.000 0.279 14 S C 1.069 175.745 174.600 0.127 0.000 1.321 14 S CA -0.564 57.732 58.200 0.159 0.000 1.054 14 S CB 0.547 63.849 63.200 0.170 0.000 0.899 14 S HN 0.395 nan 8.310 nan 0.000 0.497 15 L N 4.375 125.647 121.223 0.081 0.000 2.592 15 L HA 0.121 4.460 4.340 -0.002 0.000 0.227 15 L C 2.239 179.125 176.870 0.026 0.000 1.127 15 L CA -0.053 54.815 54.840 0.046 0.000 0.884 15 L CB -0.260 41.811 42.059 0.021 0.000 1.065 15 L HN 0.602 nan 8.230 nan 0.000 0.457 16 S N 0.967 116.699 115.700 0.054 0.000 2.356 16 S HA -0.068 4.401 4.470 -0.002 0.000 0.223 16 S C -0.501 174.031 174.600 -0.114 0.000 1.032 16 S CA 1.311 59.517 58.200 0.010 0.000 1.005 16 S CB -0.696 62.568 63.200 0.106 0.000 0.867 16 S HN 0.274 nan 8.310 nan 0.000 0.449 17 P HA -0.063 nan 4.420 nan 0.000 0.216 17 P C 1.385 178.743 177.300 0.095 0.000 1.150 17 P CA 1.444 64.642 63.100 0.164 0.000 0.837 17 P CB -0.087 31.782 31.700 0.282 0.000 0.786 18 A N -0.803 122.058 122.820 0.068 0.000 1.877 18 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 18 A C 2.174 179.776 177.584 0.030 0.000 1.186 18 A CA 2.009 54.077 52.037 0.052 0.000 0.620 18 A CB -1.462 17.555 19.000 0.028 0.000 0.822 18 A HN 0.087 nan 8.150 nan 0.000 0.443 19 M N -1.572 118.011 119.600 -0.028 0.000 2.117 19 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 19 M C 2.064 178.301 176.300 -0.105 0.000 1.065 19 M CA 1.820 57.062 55.300 -0.096 0.000 1.114 19 M CB -0.679 31.800 32.600 -0.200 0.000 1.361 19 M HN 0.545 nan 8.290 nan 0.000 0.408 20 H N -0.096 118.885 119.070 -0.149 0.000 2.502 20 H HA 0.132 4.687 4.556 -0.001 0.000 0.283 20 H C 2.142 177.502 175.328 0.054 0.000 1.015 20 H CA 1.162 57.156 56.048 -0.089 0.000 1.298 20 H CB -0.041 29.551 29.762 -0.283 0.000 1.411 20 H HN 0.398 nan 8.280 nan 0.000 0.556 21 A N 0.359 123.283 122.820 0.174 0.000 1.930 21 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 21 A C 2.047 179.685 177.584 0.090 0.000 1.175 21 A CA 1.246 53.379 52.037 0.161 0.000 0.627 21 A CB -0.829 18.258 19.000 0.145 0.000 0.815 21 A HN 0.518 nan 8.150 nan 0.000 0.443 22 F N 0.924 120.841 119.950 -0.054 0.000 2.206 22 F HA 0.061 4.587 4.527 -0.002 0.000 0.298 22 F C 2.377 178.076 175.800 -0.168 0.000 1.090 22 F CA 1.035 58.975 58.000 -0.101 0.000 1.323 22 F CB -0.306 38.616 39.000 -0.129 0.000 1.028 22 F HN 0.242 nan 8.300 nan 0.000 0.492 23 A N 1.278 123.887 122.820 -0.350 0.000 1.865 23 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 23 A C 2.266 179.496 177.584 -0.591 0.000 1.191 23 A CA 2.032 53.666 52.037 -0.671 0.000 0.623 23 A CB -1.278 17.198 19.000 -0.872 0.000 0.826 23 A HN 0.508 nan 8.150 nan 0.000 0.444 24 L N -1.015 120.077 121.223 -0.218 0.000 1.989 24 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 24 L C 2.697 179.515 176.870 -0.087 0.000 1.071 24 L CA 2.024 56.878 54.840 0.024 0.000 0.749 24 L CB -0.577 41.616 42.059 0.224 0.000 0.890 24 L HN 0.593 nan 8.230 nan 0.000 0.431 25 E N 0.172 120.288 120.200 -0.141 0.000 2.023 25 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 25 E C 2.275 178.726 176.600 -0.247 0.000 1.003 25 E CA 1.924 58.234 56.400 -0.150 0.000 0.809 25 E CB -0.019 29.610 29.700 -0.118 0.000 0.755 25 E HN 0.498 nan 8.360 nan 0.000 0.449 26 S N 0.411 115.812 115.700 -0.499 0.000 2.383 26 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 26 S C 1.883 176.295 174.600 -0.314 0.000 1.030 26 S CA 1.189 59.078 58.200 -0.518 0.000 1.002 26 S CB -0.467 62.112 63.200 -1.035 0.000 0.829 26 S HN 0.335 nan 8.310 nan 0.000 0.467 27 L N 1.271 122.321 121.223 -0.289 0.000 2.591 27 L HA 0.305 4.644 4.340 -0.002 0.000 0.228 27 L C 1.604 178.437 176.870 -0.062 0.000 1.133 27 L CA 0.205 54.955 54.840 -0.150 0.000 0.880 27 L CB -0.868 41.118 42.059 -0.123 0.000 1.033 27 L HN 0.590 nan 8.230 nan 0.000 0.450 28 G N 1.214 109.972 108.800 -0.070 0.000 2.273 28 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.280 28 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.280 28 G C -0.117 174.792 174.900 0.016 0.000 1.047 28 G CA 0.113 45.197 45.100 -0.026 0.000 0.869 28 G HN 0.271 nan 8.290 nan 0.000 0.502 29 L N -0.749 120.501 121.223 0.046 0.000 2.330 29 L HA 0.611 4.951 4.340 -0.002 0.000 0.271 29 L C 0.415 177.340 176.870 0.091 0.000 1.013 29 L CA -1.002 53.898 54.840 0.099 0.000 0.816 29 L CB 1.600 43.785 42.059 0.209 0.000 1.287 29 L HN 0.169 nan 8.230 nan 0.000 0.435 30 E N 1.006 121.248 120.200 0.071 0.000 2.156 30 E HA 0.677 5.026 4.350 -0.002 0.000 0.279 30 E C -0.170 176.457 176.600 0.046 0.000 0.965 30 E CA -0.419 56.010 56.400 0.047 0.000 0.789 30 E CB 2.050 31.757 29.700 0.013 0.000 1.098 30 E HN 0.777 nan 8.360 nan 0.000 0.397 31 G N 1.202 110.035 108.800 0.056 0.000 2.317 31 G HA2 0.364 4.323 3.960 -0.002 0.000 0.293 31 G HA3 0.364 4.323 3.960 -0.002 0.000 0.293 31 G C -1.304 173.646 174.900 0.084 0.000 1.287 31 G CA -0.392 44.722 45.100 0.023 0.000 0.850 31 G HN 0.550 nan 8.290 nan 0.000 0.515 32 S N -1.627 114.118 115.700 0.076 0.000 2.579 32 S HA 0.754 5.223 4.470 -0.002 0.000 0.272 32 S C -1.825 172.951 174.600 0.293 0.000 1.141 32 S CA -0.767 57.529 58.200 0.160 0.000 0.843 32 S CB 2.371 65.605 63.200 0.057 0.000 1.122 32 S HN 1.776 nan 8.310 nan 0.000 0.468 33 Y N 1.703 122.140 120.300 0.229 0.000 2.322 33 Y HA 0.474 5.023 4.550 -0.001 0.000 0.324 33 Y C -0.714 175.303 175.900 0.195 0.000 1.027 33 Y CA -0.550 57.708 58.100 0.264 0.000 1.179 33 Y CB 1.162 39.803 38.460 0.301 0.000 1.136 33 Y HN 0.964 nan 8.280 nan 0.000 0.449 34 E N 3.914 124.209 120.200 0.158 0.000 2.244 34 E HA 0.862 5.211 4.350 -0.002 0.000 0.266 34 E C -1.312 175.380 176.600 0.153 0.000 0.914 34 E CA -1.515 54.993 56.400 0.181 0.000 0.794 34 E CB 2.197 31.964 29.700 0.111 0.000 1.210 34 E HN 0.634 nan 8.360 nan 0.000 0.414 35 A N 2.353 125.289 122.820 0.194 0.000 2.289 35 A HA 0.344 4.663 4.320 -0.002 0.000 0.298 35 A C -1.519 176.199 177.584 0.223 0.000 1.208 35 A CA -0.563 51.597 52.037 0.205 0.000 0.845 35 A CB 0.143 19.262 19.000 0.199 0.000 1.125 35 A HN 0.638 nan 8.150 nan 0.000 0.517 36 W N 3.564 124.864 121.300 -0.001 0.000 2.521 36 W HA 0.345 5.004 4.660 -0.001 0.000 0.310 36 W C -0.860 175.654 176.519 -0.008 0.000 1.000 36 W CA -1.618 55.715 57.345 -0.020 0.000 1.353 36 W CB 0.704 30.109 29.460 -0.091 0.000 1.276 36 W HN 0.846 nan 8.180 nan 0.000 0.417 37 D N 3.029 123.676 120.400 0.411 0.000 2.520 37 D HA 0.095 4.734 4.640 -0.002 0.000 0.243 37 D C -0.287 176.084 176.300 0.118 0.000 1.160 37 D CA 1.492 55.644 54.000 0.254 0.000 0.877 37 D CB 0.806 41.762 40.800 0.260 0.000 1.150 37 D HN 0.127 nan 8.370 nan 0.000 0.494 38 T N 5.565 120.126 114.554 0.011 0.000 3.077 38 T HA 0.318 4.667 4.350 -0.002 0.000 0.359 38 T C -2.508 172.124 174.700 -0.115 0.000 1.108 38 T CA -1.081 60.931 62.100 -0.147 0.000 1.170 38 T CB 1.471 70.174 68.868 -0.275 0.000 1.045 38 T HN 0.255 nan 8.240 nan 0.000 0.505 39 P HA 0.128 nan 4.420 nan 0.000 0.271 39 P C 1.092 178.300 177.300 -0.154 0.000 1.233 39 P CA -0.663 62.292 63.100 -0.242 0.000 0.789 39 P CB 0.621 32.099 31.700 -0.369 0.000 0.951 40 L N 1.529 122.685 121.223 -0.110 0.000 2.127 40 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 40 L C 1.779 178.577 176.870 -0.120 0.000 1.089 40 L CA 2.011 56.791 54.840 -0.100 0.000 0.757 40 L CB -1.043 40.978 42.059 -0.062 0.000 0.899 40 L HN 0.308 nan 8.230 nan 0.000 0.434 41 E N -0.333 119.797 120.200 -0.117 0.000 2.204 41 E HA -0.043 4.306 4.350 -0.002 0.000 0.194 41 E C 1.961 178.487 176.600 -0.123 0.000 0.989 41 E CA 1.087 57.425 56.400 -0.104 0.000 0.824 41 E CB -0.098 29.549 29.700 -0.089 0.000 0.756 41 E HN 0.622 nan 8.360 nan 0.000 0.477 42 A N 0.495 123.223 122.820 -0.154 0.000 2.275 42 A HA 0.031 4.350 4.320 -0.002 0.000 0.212 42 A C 1.959 179.404 177.584 -0.232 0.000 1.201 42 A CA -0.041 51.890 52.037 -0.176 0.000 0.843 42 A CB -0.160 18.727 19.000 -0.188 0.000 0.873 42 A HN 0.167 nan 8.150 nan 0.000 0.492 43 L N 0.889 121.968 121.223 -0.240 0.000 1.989 43 L HA -0.051 4.288 4.340 -0.002 0.000 0.211 43 L C -0.786 175.878 176.870 -0.343 0.000 1.071 43 L CA 2.528 57.188 54.840 -0.300 0.000 0.749 43 L CB -1.167 40.709 42.059 -0.306 0.000 0.890 43 L HN 0.149 nan 8.230 nan 0.000 0.431 44 P HA -0.105 nan 4.420 nan 0.000 0.215 44 P C 1.599 178.812 177.300 -0.145 0.000 1.157 44 P CA 1.870 64.822 63.100 -0.247 0.000 0.868 44 P CB -0.407 31.248 31.700 -0.075 0.000 0.788 45 G N -0.567 108.148 108.800 -0.141 0.000 2.422 45 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 45 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 45 G C 1.819 176.614 174.900 -0.176 0.000 1.140 45 G CA 0.567 45.595 45.100 -0.120 0.000 0.775 45 G HN 0.154 nan 8.290 nan 0.000 0.545 46 R N 0.164 120.498 120.500 -0.277 0.000 2.092 46 R HA 0.171 4.510 4.340 -0.002 0.000 0.231 46 R C 2.498 178.602 176.300 -0.327 0.000 1.119 46 R CA 0.811 56.658 56.100 -0.421 0.000 0.970 46 R CB -0.562 29.390 30.300 -0.581 0.000 0.864 46 R HN 0.381 nan 8.270 nan 0.000 0.440 47 L N 0.319 121.396 121.223 -0.244 0.000 2.141 47 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 47 L C 2.074 178.888 176.870 -0.094 0.000 1.094 47 L CA 1.059 55.802 54.840 -0.162 0.000 0.763 47 L CB -0.408 41.578 42.059 -0.122 0.000 0.908 47 L HN 0.099 nan 8.230 nan 0.000 0.437 48 K N 0.138 120.491 120.400 -0.079 0.000 2.097 48 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 48 K C 1.975 178.566 176.600 -0.015 0.000 1.050 48 K CA 1.183 57.451 56.287 -0.033 0.000 0.938 48 K CB -0.125 32.360 32.500 -0.025 0.000 0.718 48 K HN 0.201 nan 8.250 nan 0.000 0.442 49 E N 1.034 121.211 120.200 -0.037 0.000 2.106 49 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 49 E C 1.845 178.499 176.600 0.091 0.000 0.984 49 E CA 0.794 57.215 56.400 0.036 0.000 0.806 49 E CB -0.118 29.595 29.700 0.021 0.000 0.750 49 E HN -0.052 nan 8.360 nan 0.000 0.458 50 V N 1.059 120.959 119.914 -0.024 0.000 2.343 50 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 50 V C 2.391 178.546 176.094 0.101 0.000 1.051 50 V CA 2.214 64.527 62.300 0.021 0.000 1.036 50 V CB -0.529 31.227 31.823 -0.112 0.000 0.654 50 V HN 0.267 nan 8.190 nan 0.000 0.451 51 R N 0.305 120.834 120.500 0.049 0.000 2.139 51 R HA -0.204 4.135 4.340 -0.002 0.000 0.243 51 R C 2.426 178.763 176.300 0.062 0.000 1.145 51 R CA 1.956 58.087 56.100 0.051 0.000 0.976 51 R CB -0.330 29.985 30.300 0.024 0.000 0.866 51 R HN 0.674 nan 8.270 nan 0.000 0.449 52 R N -1.138 119.406 120.500 0.074 0.000 2.206 52 R HA 0.225 4.564 4.340 -0.002 0.000 0.198 52 R C 1.462 177.793 176.300 0.051 0.000 0.986 52 R CA 0.963 57.097 56.100 0.057 0.000 1.029 52 R CB 0.296 30.625 30.300 0.049 0.000 0.966 52 R HN 0.063 nan 8.270 nan 0.000 0.487 53 A N 0.101 122.995 122.820 0.123 0.000 2.508 53 A HA 0.411 4.730 4.320 -0.002 0.000 0.250 53 A C -0.476 176.969 177.584 -0.232 0.000 1.208 53 A CA -0.413 51.616 52.037 -0.013 0.000 0.960 53 A CB 0.502 19.503 19.000 0.003 0.000 1.099 53 A HN 0.151 nan 8.150 nan 0.000 0.542 54 F N -1.147 118.744 119.950 -0.098 0.000 2.532 54 F HA 0.584 5.110 4.527 -0.002 0.000 0.321 54 F C 1.016 176.696 175.800 -0.200 0.000 1.089 54 F CA -1.102 56.790 58.000 -0.181 0.000 0.926 54 F CB 1.956 40.862 39.000 -0.156 0.000 1.168 54 F HN 0.023 nan 8.300 nan 0.000 0.459 55 R N 1.434 121.811 120.500 -0.205 0.000 2.115 55 R HA 0.343 4.682 4.340 -0.002 0.000 0.226 55 R C 0.212 176.434 176.300 -0.131 0.000 1.100 55 R CA 1.092 57.086 56.100 -0.177 0.000 0.980 55 R CB -0.211 29.887 30.300 -0.337 0.000 0.875 55 R HN 0.854 nan 8.270 nan 0.000 0.445 56 G N -1.460 107.174 108.800 -0.277 0.000 2.547 56 G HA2 0.472 4.431 3.960 -0.002 0.000 0.291 56 G HA3 0.472 4.431 3.960 -0.002 0.000 0.291 56 G C -1.715 172.900 174.900 -0.474 0.000 1.471 56 G CA -0.205 44.573 45.100 -0.536 0.000 0.798 56 G HN 0.462 nan 8.290 nan 0.000 0.504 57 V N -2.053 117.796 119.914 -0.109 0.000 3.147 57 V HA 0.760 4.879 4.120 -0.002 0.000 0.306 57 V C -0.672 175.618 176.094 0.326 0.000 1.209 57 V CA -1.496 60.780 62.300 -0.039 0.000 1.023 57 V CB 1.646 33.389 31.823 -0.135 0.000 1.059 57 V HN 0.770 nan 8.190 nan 0.000 0.435 58 N N 1.321 120.194 118.700 0.287 0.000 2.466 58 N HA 0.809 5.548 4.740 -0.002 0.000 0.294 58 N C -1.204 174.407 175.510 0.167 0.000 1.129 58 N CA -0.726 52.519 53.050 0.325 0.000 0.931 58 N CB 1.714 40.433 38.487 0.387 0.000 1.193 58 N HN 0.688 nan 8.380 nan 0.000 0.500 59 L N 0.621 121.932 121.223 0.146 0.000 2.362 59 L HA 0.593 4.932 4.340 -0.002 0.000 0.271 59 L C 0.169 177.094 176.870 0.092 0.000 1.002 59 L CA -0.511 54.379 54.840 0.083 0.000 0.818 59 L CB 2.024 44.118 42.059 0.058 0.000 1.298 59 L HN 0.506 nan 8.230 nan 0.000 0.420 60 T N 1.168 115.766 114.554 0.074 0.000 2.669 60 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 60 T C -0.766 173.969 174.700 0.058 0.000 1.019 60 T CA -0.609 61.540 62.100 0.082 0.000 1.039 60 T CB 0.982 69.910 68.868 0.100 0.000 1.374 60 T HN 0.201 nan 8.240 nan 0.000 0.523 61 L N 3.393 124.652 121.223 0.060 0.000 2.593 61 L HA 0.221 4.560 4.340 -0.002 0.000 0.287 61 L C -1.667 175.228 176.870 0.042 0.000 1.243 61 L CA -0.247 54.618 54.840 0.042 0.000 0.890 61 L CB -0.178 41.903 42.059 0.036 0.000 1.134 61 L HN 0.454 nan 8.230 nan 0.000 0.502 62 P HA 0.251 nan 4.420 nan 0.000 0.235 62 P C 0.172 177.472 177.300 -0.000 0.000 1.870 62 P CA -0.065 63.046 63.100 0.020 0.000 1.086 62 P CB 0.276 31.990 31.700 0.024 0.000 1.797 63 L N -0.767 120.455 121.223 -0.002 0.000 2.701 63 L HA 0.253 4.592 4.340 -0.002 0.000 0.238 63 L C 2.114 178.977 176.870 -0.013 0.000 1.106 63 L CA 0.037 54.861 54.840 -0.026 0.000 0.898 63 L CB -0.209 41.822 42.059 -0.047 0.000 1.188 63 L HN -0.066 nan 8.230 nan 0.000 0.508 64 K N 1.065 121.471 120.400 0.009 0.000 2.113 64 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 64 K C 1.608 178.211 176.600 0.005 0.000 1.047 64 K CA 1.740 58.037 56.287 0.017 0.000 0.928 64 K CB 0.039 32.557 32.500 0.030 0.000 0.716 64 K HN 0.314 nan 8.250 nan 0.000 0.446 65 E N 0.130 120.329 120.200 -0.002 0.000 2.127 65 E HA 0.026 4.375 4.350 -0.002 0.000 0.191 65 E C 1.796 178.396 176.600 -0.001 0.000 0.964 65 E CA 0.757 57.153 56.400 -0.008 0.000 0.832 65 E CB -0.033 29.660 29.700 -0.012 0.000 0.790 65 E HN 0.268 nan 8.360 nan 0.000 0.465 66 A N 1.091 123.910 122.820 -0.001 0.000 2.067 66 A HA 0.032 4.351 4.320 -0.002 0.000 0.219 66 A C 2.249 179.864 177.584 0.051 0.000 1.158 66 A CA 1.400 53.447 52.037 0.018 0.000 0.661 66 A CB -0.581 18.410 19.000 -0.015 0.000 0.801 66 A HN 0.252 nan 8.150 nan 0.000 0.452 67 A N -0.432 122.395 122.820 0.012 0.000 1.969 67 A HA 0.075 4.394 4.320 -0.002 0.000 0.218 67 A C 1.897 179.528 177.584 0.079 0.000 1.169 67 A CA 1.335 53.385 52.037 0.022 0.000 0.635 67 A CB -0.448 18.547 19.000 -0.009 0.000 0.810 67 A HN 0.387 nan 8.150 nan 0.000 0.445 68 L N -0.168 121.076 121.223 0.035 0.000 2.043 68 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 68 L C 2.941 179.807 176.870 -0.007 0.000 1.075 68 L CA 1.985 56.821 54.840 -0.007 0.000 0.752 68 L CB -0.779 41.253 42.059 -0.045 0.000 0.891 68 L HN 0.392 nan 8.230 nan 0.000 0.432 69 A N -1.459 121.372 122.820 0.018 0.000 2.070 69 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 69 A C 1.542 178.999 177.584 -0.212 0.000 1.159 69 A CA 1.490 53.465 52.037 -0.105 0.000 0.656 69 A CB -0.860 18.044 19.000 -0.161 0.000 0.800 69 A HN 0.596 nan 8.150 nan 0.000 0.453 70 H N -1.199 117.836 119.070 -0.059 0.000 2.505 70 H HA 0.506 5.061 4.556 -0.001 0.000 0.289 70 H C -0.191 175.098 175.328 -0.065 0.000 1.052 70 H CA -0.138 55.874 56.048 -0.060 0.000 1.156 70 H CB -0.140 29.585 29.762 -0.062 0.000 1.507 70 H HN 0.326 nan 8.280 nan 0.000 0.548 71 L N -0.301 120.929 121.223 0.011 0.000 2.322 71 L HA 0.283 4.622 4.340 -0.002 0.000 0.269 71 L C 0.644 177.470 176.870 -0.073 0.000 1.012 71 L CA -0.738 54.084 54.840 -0.031 0.000 0.815 71 L CB 1.918 43.964 42.059 -0.022 0.000 1.295 71 L HN 0.095 nan 8.230 nan 0.000 0.438 72 D N -0.067 120.254 120.400 -0.132 0.000 2.249 72 D HA -0.024 4.615 4.640 -0.002 0.000 0.205 72 D C -0.413 175.890 176.300 0.006 0.000 0.962 72 D CA 1.188 55.112 54.000 -0.127 0.000 0.860 72 D CB 0.642 41.280 40.800 -0.270 0.000 0.955 72 D HN 0.440 nan 8.370 nan 0.000 0.505 73 W N 0.566 121.723 121.300 -0.239 0.000 3.479 73 W HA 0.360 5.018 4.660 -0.003 0.000 0.304 73 W C -2.120 174.318 176.519 -0.134 0.000 1.243 73 W CA -0.571 56.701 57.345 -0.121 0.000 1.202 73 W CB 1.062 30.531 29.460 0.015 0.000 1.346 73 W HN -0.459 nan 8.180 nan 0.000 0.539 74 V N 4.687 124.101 119.914 -0.833 0.000 2.656 74 V HA 0.431 4.550 4.120 -0.002 0.000 0.307 74 V C 0.269 175.433 176.094 -1.551 0.000 1.051 74 V CA -0.794 60.984 62.300 -0.870 0.000 0.893 74 V CB 1.641 33.187 31.823 -0.463 0.000 0.999 74 V HN 0.618 nan 8.190 nan 0.000 0.426 75 S N 4.571 119.471 115.700 -1.333 0.000 2.573 75 S HA 0.220 4.689 4.470 -0.002 0.000 0.277 75 S C -1.767 172.529 174.600 -0.507 0.000 1.346 75 S CA -0.525 57.101 58.200 -0.957 0.000 1.034 75 S CB 0.904 63.952 63.200 -0.253 0.000 0.879 75 S HN 0.555 nan 8.310 nan 0.000 0.528 76 P HA -0.096 nan 4.420 nan 0.000 0.215 76 P C 1.085 178.282 177.300 -0.172 0.000 1.153 76 P CA 1.392 64.394 63.100 -0.164 0.000 0.853 76 P CB -0.005 31.677 31.700 -0.029 0.000 0.788 77 E N -0.314 119.801 120.200 -0.141 0.000 2.047 77 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 77 E C 2.154 178.500 176.600 -0.423 0.000 0.987 77 E CA 1.465 57.678 56.400 -0.312 0.000 0.799 77 E CB -1.085 28.553 29.700 -0.103 0.000 0.752 77 E HN 0.129 nan 8.360 nan 0.000 0.449 78 A N 0.887 123.553 122.820 -0.257 0.000 1.933 78 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 78 A C 2.075 179.526 177.584 -0.222 0.000 1.175 78 A CA 1.513 53.421 52.037 -0.215 0.000 0.628 78 A CB -0.436 18.464 19.000 -0.165 0.000 0.814 78 A HN 0.198 nan 8.150 nan 0.000 0.444 79 Q N -0.700 118.952 119.800 -0.247 0.000 2.050 79 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 79 Q C 2.398 178.311 176.000 -0.145 0.000 0.980 79 Q CA 1.421 57.108 55.803 -0.192 0.000 0.840 79 Q CB -0.187 28.430 28.738 -0.202 0.000 0.898 79 Q HN 0.616 nan 8.270 nan 0.000 0.424 80 R N 0.257 120.639 120.500 -0.196 0.000 2.081 80 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 80 R C 2.231 178.509 176.300 -0.037 0.000 1.131 80 R CA 1.156 57.177 56.100 -0.132 0.000 0.960 80 R CB -0.349 29.790 30.300 -0.268 0.000 0.856 80 R HN 0.303 nan 8.270 nan 0.000 0.436 81 I N -0.189 120.247 120.570 -0.223 0.000 2.394 81 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 81 I C 1.340 177.463 176.117 0.010 0.000 1.136 81 I CA 1.138 62.411 61.300 -0.045 0.000 1.425 81 I CB -0.255 37.633 38.000 -0.187 0.000 1.079 81 I HN 0.464 nan 8.210 nan 0.000 0.425 82 G N 1.248 110.019 108.800 -0.049 0.000 2.137 82 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.237 82 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.237 82 G C 0.100 174.979 174.900 -0.036 0.000 1.002 82 G CA 0.087 45.164 45.100 -0.039 0.000 0.702 82 G HN 0.732 nan 8.290 nan 0.000 0.515 83 A N -1.260 121.535 122.820 -0.042 0.000 2.520 83 A HA 0.842 5.161 4.320 -0.002 0.000 0.298 83 A C -0.788 176.789 177.584 -0.011 0.000 1.051 83 A CA -0.209 51.817 52.037 -0.017 0.000 0.690 83 A CB 2.295 21.297 19.000 0.003 0.000 1.281 83 A HN 1.285 nan 8.150 nan 0.000 0.402 84 V N 3.254 123.176 119.914 0.013 0.000 2.487 84 V HA 0.370 4.489 4.120 -0.002 0.000 0.298 84 V C 0.289 176.433 176.094 0.084 0.000 1.028 84 V CA -0.279 62.049 62.300 0.047 0.000 0.860 84 V CB 1.705 33.551 31.823 0.038 0.000 0.991 84 V HN 1.037 nan 8.190 nan 0.000 0.427 85 N N 2.011 120.784 118.700 0.122 0.000 2.181 85 N HA 0.078 4.817 4.740 -0.002 0.000 0.207 85 N C 0.042 175.668 175.510 0.194 0.000 1.182 85 N CA -0.155 52.978 53.050 0.138 0.000 0.893 85 N CB 1.344 39.907 38.487 0.128 0.000 1.032 85 N HN 0.511 nan 8.380 nan 0.000 0.513 86 T N 0.892 115.590 114.554 0.240 0.000 2.928 86 T HA 0.471 4.820 4.350 -0.002 0.000 0.296 86 T C -1.128 173.850 174.700 0.463 0.000 1.000 86 T CA -0.441 61.860 62.100 0.334 0.000 0.989 86 T CB 2.476 71.461 68.868 0.194 0.000 1.005 86 T HN -0.132 nan 8.240 nan 0.000 0.442 87 V N 4.219 124.451 119.914 0.530 0.000 2.495 87 V HA 0.636 4.755 4.120 -0.002 0.000 0.298 87 V C -0.619 175.870 176.094 0.659 0.000 1.031 87 V CA -0.900 61.705 62.300 0.507 0.000 0.871 87 V CB 1.782 33.776 31.823 0.284 0.000 0.988 87 V HN 0.737 nan 8.190 nan 0.000 0.432 88 L N 4.086 125.724 121.223 0.692 0.000 2.329 88 L HA 0.653 4.992 4.340 -0.002 0.000 0.279 88 L C -0.487 176.700 176.870 0.529 0.000 1.014 88 L CA 0.159 55.388 54.840 0.648 0.000 0.814 88 L CB 1.705 44.162 42.059 0.663 0.000 1.257 88 L HN 0.717 nan 8.230 nan 0.000 0.424 89 Q N 4.479 124.489 119.800 0.351 0.000 2.333 89 Q HA 0.560 4.899 4.340 -0.002 0.000 0.268 89 Q C -2.141 174.012 176.000 0.255 0.000 1.007 89 Q CA -0.513 55.459 55.803 0.282 0.000 0.810 89 Q CB 1.838 30.670 28.738 0.157 0.000 1.264 89 Q HN 0.627 nan 8.270 nan 0.000 0.452 90 V N 4.158 124.272 119.914 0.333 0.000 2.623 90 V HA 0.233 4.352 4.120 -0.002 0.000 0.304 90 V C -0.045 176.174 176.094 0.209 0.000 1.054 90 V CA -0.603 61.837 62.300 0.234 0.000 0.882 90 V CB 1.726 33.665 31.823 0.194 0.000 1.002 90 V HN 0.993 nan 8.190 nan 0.000 0.424 91 E N 3.220 123.490 120.200 0.117 0.000 2.403 91 E HA -0.300 4.049 4.350 -0.002 0.000 0.241 91 E C 1.256 177.902 176.600 0.077 0.000 1.201 91 E CA 0.698 57.149 56.400 0.084 0.000 0.721 91 E CB -1.071 28.679 29.700 0.084 0.000 1.245 91 E HN 1.569 nan 8.360 nan 0.000 0.392 92 G N -0.278 108.568 108.800 0.075 0.000 2.168 92 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.263 92 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.263 92 G C 0.184 175.103 174.900 0.032 0.000 0.977 92 G CA 0.681 45.812 45.100 0.051 0.000 0.659 92 G HN 0.165 nan 8.290 nan 0.000 0.533 93 R N -0.373 120.156 120.500 0.049 0.000 2.598 93 R HA 0.737 5.076 4.340 -0.002 0.000 0.279 93 R C 0.208 176.411 176.300 -0.162 0.000 0.984 93 R CA -0.800 55.243 56.100 -0.095 0.000 0.999 93 R CB 0.959 31.183 30.300 -0.126 0.000 1.114 93 R HN 0.265 nan 8.270 nan 0.000 0.493 94 L N 2.921 123.938 121.223 -0.342 0.000 2.333 94 L HA 0.529 4.868 4.340 -0.002 0.000 0.280 94 L C -0.803 175.826 176.870 -0.401 0.000 1.004 94 L CA -0.632 54.094 54.840 -0.191 0.000 0.820 94 L CB 0.911 42.944 42.059 -0.044 0.000 1.247 94 L HN 0.346 nan 8.230 nan 0.000 0.416 95 F N 0.633 120.719 119.950 0.227 0.000 2.482 95 F HA 0.645 5.172 4.527 -0.001 0.000 0.331 95 F C 0.762 176.672 175.800 0.183 0.000 1.115 95 F CA -0.774 57.382 58.000 0.260 0.000 0.955 95 F CB 1.986 41.155 39.000 0.281 0.000 1.136 95 F HN 0.374 nan 8.300 nan 0.000 0.452 96 G N 2.526 111.391 108.800 0.109 0.000 2.379 96 G HA2 0.673 4.632 3.960 -0.002 0.000 0.327 96 G HA3 0.673 4.632 3.960 -0.002 0.000 0.327 96 G C -1.542 173.199 174.900 -0.265 0.000 1.145 96 G CA -0.321 44.791 45.100 0.021 0.000 0.905 96 G HN 0.396 nan 8.290 nan 0.000 0.466 97 F N 0.179 120.247 119.950 0.196 0.000 2.640 97 F HA 0.514 5.041 4.527 -0.001 0.000 0.324 97 F C 0.045 175.892 175.800 0.078 0.000 1.077 97 F CA -1.264 56.823 58.000 0.146 0.000 0.965 97 F CB 2.439 41.544 39.000 0.175 0.000 1.351 97 F HN 0.330 nan 8.300 nan 0.000 0.487 98 N N 0.220 119.074 118.700 0.257 0.000 2.531 98 N HA 0.155 4.894 4.740 -0.002 0.000 0.268 98 N C -0.009 175.595 175.510 0.158 0.000 1.023 98 N CA -0.026 53.114 53.050 0.151 0.000 0.896 98 N CB 1.578 40.097 38.487 0.054 0.000 1.233 98 N HN 0.791 nan 8.380 nan 0.000 0.512 99 T N -0.744 113.894 114.554 0.140 0.000 3.107 99 T HA 0.091 4.440 4.350 -0.002 0.000 0.249 99 T C 0.859 175.647 174.700 0.147 0.000 1.096 99 T CA 0.241 62.412 62.100 0.118 0.000 1.012 99 T CB 0.333 69.233 68.868 0.053 0.000 0.977 99 T HN 0.185 nan 8.240 nan 0.000 0.527 100 D N 2.160 122.649 120.400 0.149 0.000 2.117 100 D HA 0.009 4.648 4.640 -0.002 0.000 0.197 100 D C 2.354 178.780 176.300 0.210 0.000 0.987 100 D CA 1.488 55.591 54.000 0.173 0.000 0.829 100 D CB -0.398 40.487 40.800 0.141 0.000 0.961 100 D HN 0.554 nan 8.370 nan 0.000 0.460 101 A N 1.766 124.703 122.820 0.194 0.000 1.835 101 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 101 A C -0.210 177.525 177.584 0.251 0.000 1.199 101 A CA 1.782 53.965 52.037 0.244 0.000 0.615 101 A CB -1.635 17.536 19.000 0.285 0.000 0.838 101 A HN 0.217 nan 8.150 nan 0.000 0.444 102 P HA -0.094 nan 4.420 nan 0.000 0.218 102 P C 1.682 179.051 177.300 0.116 0.000 1.149 102 P CA 1.782 64.965 63.100 0.139 0.000 0.817 102 P CB -0.466 31.308 31.700 0.124 0.000 0.785 103 G N -0.259 108.650 108.800 0.183 0.000 2.418 103 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 103 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 103 G C 1.393 176.390 174.900 0.161 0.000 1.158 103 G CA 0.340 45.575 45.100 0.226 0.000 0.771 103 G HN 0.184 nan 8.290 nan 0.000 0.545 104 F N 1.301 121.292 119.950 0.068 0.000 2.069 104 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 104 F C 2.439 178.211 175.800 -0.047 0.000 1.113 104 F CA 1.279 59.304 58.000 0.043 0.000 1.214 104 F CB -0.342 38.702 39.000 0.073 0.000 0.978 104 F HN 0.047 nan 8.300 nan 0.000 0.474 105 L N 0.008 121.158 121.223 -0.123 0.000 2.046 105 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 105 L C 2.545 179.169 176.870 -0.410 0.000 1.077 105 L CA 1.383 56.059 54.840 -0.274 0.000 0.747 105 L CB -0.777 41.231 42.059 -0.085 0.000 0.896 105 L HN 0.129 nan 8.230 nan 0.000 0.432 106 E N 0.161 120.078 120.200 -0.472 0.000 2.106 106 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 106 E C 2.261 178.178 176.600 -1.138 0.000 0.984 106 E CA 1.281 57.155 56.400 -0.877 0.000 0.806 106 E CB -0.204 28.781 29.700 -1.193 0.000 0.750 106 E HN 0.464 nan 8.360 nan 0.000 0.458 107 A N 1.154 123.442 122.820 -0.888 0.000 1.930 107 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 107 A C 2.376 179.736 177.584 -0.373 0.000 1.175 107 A CA 0.904 52.618 52.037 -0.538 0.000 0.627 107 A CB -0.617 18.304 19.000 -0.131 0.000 0.815 107 A HN 0.165 nan 8.150 nan 0.000 0.443 108 L N -0.647 120.298 121.223 -0.464 0.000 2.027 108 L HA -0.195 4.144 4.340 -0.002 0.000 0.206 108 L C 2.653 179.359 176.870 -0.274 0.000 1.074 108 L CA 1.958 56.575 54.840 -0.372 0.000 0.745 108 L CB -0.424 41.346 42.059 -0.481 0.000 0.898 108 L HN 0.497 nan 8.230 nan 0.000 0.433 109 K N 0.510 120.718 120.400 -0.320 0.000 2.026 109 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 109 K C 2.085 178.569 176.600 -0.193 0.000 1.048 109 K CA 1.562 57.702 56.287 -0.245 0.000 0.929 109 K CB -0.139 32.197 32.500 -0.273 0.000 0.713 109 K HN 0.250 nan 8.250 nan 0.000 0.439 110 A N 0.384 123.061 122.820 -0.238 0.000 2.015 110 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 110 A C 2.118 179.687 177.584 -0.026 0.000 1.163 110 A CA 1.581 53.569 52.037 -0.080 0.000 0.646 110 A CB -0.672 18.355 19.000 0.045 0.000 0.806 110 A HN 0.554 nan 8.150 nan 0.000 0.448 111 G N -1.792 106.972 108.800 -0.059 0.000 2.985 111 G HA2 0.365 4.324 3.960 -0.002 0.000 0.209 111 G HA3 0.365 4.324 3.960 -0.002 0.000 0.209 111 G C 1.093 175.972 174.900 -0.036 0.000 1.165 111 G CA 0.479 45.564 45.100 -0.025 0.000 0.776 111 G HN 1.562 nan 8.290 nan 0.000 0.541 112 G N 0.315 109.081 108.800 -0.056 0.000 2.198 112 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 112 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 112 G C 0.228 175.097 174.900 -0.053 0.000 1.025 112 G CA -0.014 45.056 45.100 -0.050 0.000 0.769 112 G HN 0.320 nan 8.290 nan 0.000 0.507 113 I N 2.239 122.764 120.570 -0.075 0.000 2.301 113 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 113 I C -1.327 174.744 176.117 -0.077 0.000 1.046 113 I CA -2.590 58.670 61.300 -0.068 0.000 1.282 113 I CB 0.441 38.391 38.000 -0.084 0.000 1.409 113 I HN 0.027 nan 8.210 nan 0.000 0.484 114 P HA 0.118 nan 4.420 nan 0.000 0.271 114 P C -0.314 176.953 177.300 -0.056 0.000 1.216 114 P CA -0.317 62.750 63.100 -0.055 0.000 0.776 114 P CB 1.113 32.788 31.700 -0.041 0.000 0.881 115 L N 2.265 123.452 121.223 -0.061 0.000 2.391 115 L HA 0.197 4.536 4.340 -0.002 0.000 0.249 115 L C 0.922 177.760 176.870 -0.054 0.000 1.308 115 L CA -0.217 54.590 54.840 -0.055 0.000 1.209 115 L CB -0.721 41.302 42.059 -0.059 0.000 1.401 115 L HN 0.264 nan 8.230 nan 0.000 0.416 116 K N 1.269 121.637 120.400 -0.053 0.000 2.227 116 K HA 0.501 4.820 4.320 -0.002 0.000 0.280 116 K C 0.253 176.801 176.600 -0.087 0.000 1.041 116 K CA -0.181 56.070 56.287 -0.060 0.000 0.905 116 K CB 1.491 33.962 32.500 -0.048 0.000 1.068 116 K HN 0.303 nan 8.250 nan 0.000 0.470 117 G N 3.874 112.609 108.800 -0.107 0.000 2.488 117 G HA2 0.457 4.416 3.960 -0.002 0.000 0.318 117 G HA3 0.457 4.416 3.960 -0.002 0.000 0.318 117 G C -2.362 172.416 174.900 -0.204 0.000 1.188 117 G CA -1.349 43.646 45.100 -0.174 0.000 0.944 117 G HN 0.564 nan 8.290 nan 0.000 0.495 118 P HA 0.420 nan 4.420 nan 0.000 0.277 118 P C -0.590 176.372 177.300 -0.562 0.000 1.240 118 P CA -0.095 62.617 63.100 -0.647 0.000 0.798 118 P CB 1.599 32.503 31.700 -1.326 0.000 0.979 119 A N 2.557 125.098 122.820 -0.465 0.000 2.312 119 A HA 0.622 4.941 4.320 -0.002 0.000 0.328 119 A C -0.930 176.538 177.584 -0.194 0.000 1.158 119 A CA -0.593 51.305 52.037 -0.232 0.000 0.821 119 A CB 0.520 19.464 19.000 -0.094 0.000 1.170 119 A HN 0.554 nan 8.150 nan 0.000 0.490 120 L N 2.759 123.969 121.223 -0.021 0.000 2.381 120 L HA 0.653 4.992 4.340 -0.002 0.000 0.274 120 L C -1.189 175.756 176.870 0.125 0.000 0.988 120 L CA -0.308 54.611 54.840 0.132 0.000 0.824 120 L CB 1.917 44.105 42.059 0.215 0.000 1.263 120 L HN 0.378 nan 8.230 nan 0.000 0.410 121 V N 6.422 126.426 119.914 0.149 0.000 2.347 121 V HA 0.409 4.528 4.120 -0.002 0.000 0.280 121 V C 0.072 176.263 176.094 0.162 0.000 1.021 121 V CA -0.517 61.849 62.300 0.110 0.000 0.847 121 V CB 1.326 33.193 31.823 0.072 0.000 0.990 121 V HN 0.608 nan 8.190 nan 0.000 0.444 122 L N 5.155 126.463 121.223 0.141 0.000 2.260 122 L HA 0.791 5.130 4.340 -0.002 0.000 0.289 122 L C 0.752 177.731 176.870 0.181 0.000 1.057 122 L CA -0.016 54.980 54.840 0.260 0.000 0.811 122 L CB 0.902 43.041 42.059 0.134 0.000 1.184 122 L HN 0.929 nan 8.230 nan 0.000 0.429 123 G N 2.665 111.576 108.800 0.185 0.000 3.067 123 G HA2 0.124 4.083 3.960 -0.002 0.000 0.686 123 G HA3 0.124 4.083 3.960 -0.002 0.000 0.686 123 G C -0.353 174.540 174.900 -0.012 0.000 1.119 123 G CA -0.321 44.803 45.100 0.041 0.000 0.790 123 G HN 0.883 nan 8.290 nan 0.000 0.605 124 A N 1.427 124.210 122.820 -0.063 0.000 2.676 124 A HA 0.799 5.118 4.320 -0.002 0.000 0.297 124 A C 1.316 178.857 177.584 -0.072 0.000 1.132 124 A CA 1.139 53.130 52.037 -0.076 0.000 0.972 124 A CB -0.132 18.797 19.000 -0.119 0.000 1.197 124 A HN 2.144 nan 8.150 nan 0.000 0.524 125 G N -0.860 107.911 108.800 -0.049 0.000 2.509 125 G HA2 0.411 4.370 3.960 -0.002 0.000 0.269 125 G HA3 0.411 4.370 3.960 -0.002 0.000 0.269 125 G C 1.157 176.046 174.900 -0.019 0.000 1.416 125 G CA 0.172 45.250 45.100 -0.037 0.000 1.052 125 G HN 0.511 nan 8.290 nan 0.000 0.542 126 G N -0.280 108.518 108.800 -0.004 0.000 2.440 126 G HA2 0.025 3.984 3.960 -0.002 0.000 0.218 126 G HA3 0.025 3.984 3.960 -0.002 0.000 0.218 126 G C 1.915 176.830 174.900 0.026 0.000 1.154 126 G CA 1.941 47.049 45.100 0.014 0.000 0.767 126 G HN 0.882 nan 8.290 nan 0.000 0.552 127 A N 0.789 123.622 122.820 0.022 0.000 1.872 127 A HA 0.239 4.558 4.320 -0.002 0.000 0.214 127 A C 2.738 180.306 177.584 -0.027 0.000 1.187 127 A CA 1.960 54.007 52.037 0.016 0.000 0.614 127 A CB -1.101 17.912 19.000 0.021 0.000 0.826 127 A HN 0.521 nan 8.150 nan 0.000 0.442 128 G N -0.420 108.363 108.800 -0.028 0.000 2.440 128 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 128 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 128 G C 1.775 176.682 174.900 0.011 0.000 1.154 128 G CA 0.962 46.042 45.100 -0.033 0.000 0.767 128 G HN 0.562 nan 8.290 nan 0.000 0.552 129 R N 0.450 120.970 120.500 0.035 0.000 2.075 129 R HA 0.062 4.401 4.340 -0.002 0.000 0.232 129 R C 3.045 179.486 176.300 0.235 0.000 1.126 129 R CA 1.121 57.296 56.100 0.125 0.000 0.963 129 R CB -0.375 29.967 30.300 0.069 0.000 0.858 129 R HN 0.347 nan 8.270 nan 0.000 0.435 130 A N 0.681 123.574 122.820 0.121 0.000 1.902 130 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 130 A C 2.359 180.014 177.584 0.117 0.000 1.181 130 A CA 1.367 53.479 52.037 0.125 0.000 0.623 130 A CB -0.540 18.505 19.000 0.075 0.000 0.818 130 A HN 0.114 nan 8.150 nan 0.000 0.443 131 V N -0.177 119.704 119.914 -0.055 0.000 2.295 131 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 131 V C 3.075 179.146 176.094 -0.038 0.000 1.049 131 V CA 1.934 64.065 62.300 -0.281 0.000 1.024 131 V CB -1.217 30.246 31.823 -0.601 0.000 0.648 131 V HN 0.620 nan 8.190 nan 0.000 0.447 132 A N -0.420 122.454 122.820 0.091 0.000 1.883 132 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 132 A C 2.131 179.860 177.584 0.242 0.000 1.186 132 A CA 2.182 54.337 52.037 0.197 0.000 0.624 132 A CB -0.784 18.389 19.000 0.287 0.000 0.822 132 A HN 0.544 nan 8.150 nan 0.000 0.444 133 F N 1.001 121.036 119.950 0.141 0.000 2.095 133 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 133 F C 2.508 178.277 175.800 -0.052 0.000 1.104 133 F CA 1.359 59.295 58.000 -0.106 0.000 1.232 133 F CB -0.434 38.465 39.000 -0.168 0.000 0.987 133 F HN 0.254 nan 8.300 nan 0.000 0.475 134 A N 0.743 123.644 122.820 0.135 0.000 1.877 134 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 134 A C 2.289 179.871 177.584 -0.004 0.000 1.186 134 A CA 1.912 53.993 52.037 0.073 0.000 0.620 134 A CB -1.229 17.924 19.000 0.256 0.000 0.822 134 A HN 0.505 nan 8.150 nan 0.000 0.443 135 L N -1.226 120.030 121.223 0.056 0.000 2.093 135 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 135 L C 2.784 179.625 176.870 -0.048 0.000 1.085 135 L CA 1.539 56.404 54.840 0.042 0.000 0.755 135 L CB -0.498 41.612 42.059 0.084 0.000 0.904 135 L HN 0.473 nan 8.230 nan 0.000 0.435 136 R N 0.392 120.834 120.500 -0.097 0.000 2.073 136 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 136 R C 2.087 178.262 176.300 -0.208 0.000 1.134 136 R CA 1.369 57.387 56.100 -0.137 0.000 0.952 136 R CB 0.000 30.202 30.300 -0.164 0.000 0.850 136 R HN 0.255 nan 8.270 nan 0.000 0.433 137 E N 0.223 120.213 120.200 -0.350 0.000 2.268 137 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 137 E C 1.515 178.007 176.600 -0.179 0.000 0.995 137 E CA 1.020 57.222 56.400 -0.329 0.000 0.836 137 E CB -0.036 29.360 29.700 -0.506 0.000 0.763 137 E HN 0.458 nan 8.360 nan 0.000 0.491 138 A N 0.032 122.773 122.820 -0.133 0.000 2.206 138 A HA 0.264 4.583 4.320 -0.002 0.000 0.211 138 A C 1.704 179.244 177.584 -0.074 0.000 1.158 138 A CA 1.070 53.057 52.037 -0.083 0.000 0.761 138 A CB -0.152 18.815 19.000 -0.055 0.000 0.801 138 A HN 0.276 nan 8.150 nan 0.000 0.473 139 G N -1.680 107.071 108.800 -0.082 0.000 2.159 139 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.227 139 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.227 139 G C 0.103 174.969 174.900 -0.058 0.000 0.986 139 G CA 0.175 45.237 45.100 -0.065 0.000 0.651 139 G HN 0.388 nan 8.290 nan 0.000 0.523 140 L N 0.494 121.680 121.223 -0.061 0.000 2.456 140 L HA 0.507 4.846 4.340 -0.002 0.000 0.257 140 L C 0.975 177.802 176.870 -0.071 0.000 1.162 140 L CA -0.565 54.233 54.840 -0.070 0.000 0.808 140 L CB 0.939 42.956 42.059 -0.070 0.000 1.136 140 L HN 0.339 nan 8.230 nan 0.000 0.466 141 E N 1.124 121.259 120.200 -0.108 0.000 2.194 141 E HA 0.355 4.704 4.350 -0.002 0.000 0.284 141 E C -1.591 174.888 176.600 -0.202 0.000 1.035 141 E CA -0.535 55.800 56.400 -0.108 0.000 0.836 141 E CB 1.148 30.769 29.700 -0.132 0.000 1.070 141 E HN 0.270 nan 8.360 nan 0.000 0.401 142 V N 5.731 125.600 119.914 -0.075 0.000 2.487 142 V HA 0.375 4.494 4.120 -0.002 0.000 0.298 142 V C -0.621 175.577 176.094 0.172 0.000 1.028 142 V CA -0.906 61.374 62.300 -0.034 0.000 0.860 142 V CB 0.835 32.689 31.823 0.051 0.000 0.991 142 V HN 0.663 nan 8.190 nan 0.000 0.427 143 W N 3.689 125.026 121.300 0.062 0.000 2.578 143 W HA 0.829 5.488 4.660 -0.002 0.000 0.353 143 W C -0.252 176.314 176.519 0.079 0.000 1.088 143 W CA -1.087 56.297 57.345 0.065 0.000 1.235 143 W CB 1.697 31.194 29.460 0.061 0.000 1.362 143 W HN 0.506 nan 8.180 nan 0.000 0.592 144 V N -0.436 119.668 119.914 0.316 0.000 2.876 144 V HA 0.795 4.914 4.120 -0.002 0.000 0.312 144 V C -1.828 174.411 176.094 0.242 0.000 1.085 144 V CA -1.181 61.252 62.300 0.222 0.000 0.945 144 V CB 2.413 34.304 31.823 0.113 0.000 1.017 144 V HN 0.708 nan 8.190 nan 0.000 0.428 145 W N 3.223 124.542 121.300 0.031 0.000 3.107 145 W HA 0.816 5.476 4.660 -0.001 0.000 0.331 145 W C -1.258 175.252 176.519 -0.016 0.000 1.204 145 W CA -0.326 57.021 57.345 0.003 0.000 1.184 145 W CB 2.047 31.513 29.460 0.010 0.000 1.421 145 W HN 0.988 nan 8.180 nan 0.000 0.544 146 N N 1.949 119.906 118.700 -1.238 0.000 2.484 146 N HA 0.286 5.025 4.740 -0.002 0.000 0.269 146 N C 0.521 174.973 175.510 -1.764 0.000 1.237 146 N CA -0.546 51.799 53.050 -1.176 0.000 0.838 146 N CB 1.719 39.887 38.487 -0.532 0.000 1.593 146 N HN 0.403 nan 8.380 nan 0.000 0.485 147 R N 0.260 120.060 120.500 -1.167 0.000 2.081 147 R HA 0.042 4.381 4.340 -0.002 0.000 0.235 147 R C -0.327 175.722 176.300 -0.419 0.000 1.131 147 R CA 1.380 57.101 56.100 -0.632 0.000 0.960 147 R CB -0.717 29.468 30.300 -0.190 0.000 0.856 147 R HN 0.700 nan 8.270 nan 0.000 0.436 148 T N 2.458 116.793 114.554 -0.366 0.000 2.727 148 T HA 0.214 4.563 4.350 -0.002 0.000 0.298 148 T C -1.954 172.576 174.700 -0.283 0.000 0.942 148 T CA -1.503 60.450 62.100 -0.245 0.000 0.997 148 T CB 1.878 70.641 68.868 -0.175 0.000 0.917 148 T HN 0.064 nan 8.240 nan 0.000 0.487 149 P HA -0.225 nan 4.420 nan 0.000 0.214 149 P C 1.719 178.918 177.300 -0.168 0.000 1.169 149 P CA 1.011 63.988 63.100 -0.205 0.000 0.908 149 P CB 0.188 31.809 31.700 -0.132 0.000 0.791 150 Q N -0.529 119.193 119.800 -0.131 0.000 2.173 150 Q HA -0.302 4.037 4.340 -0.002 0.000 0.208 150 Q C 2.347 178.273 176.000 -0.123 0.000 0.989 150 Q CA 1.772 57.510 55.803 -0.109 0.000 0.872 150 Q CB -0.264 28.421 28.738 -0.089 0.000 0.909 150 Q HN -0.077 nan 8.270 nan 0.000 0.420 151 R N 0.015 120.426 120.500 -0.148 0.000 2.083 151 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 151 R C 2.006 178.207 176.300 -0.164 0.000 1.137 151 R CA 1.782 57.790 56.100 -0.154 0.000 0.951 151 R CB -0.655 29.542 30.300 -0.172 0.000 0.851 151 R HN 0.353 nan 8.270 nan 0.000 0.434 152 A N 0.254 122.961 122.820 -0.189 0.000 1.898 152 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 152 A C 2.233 179.747 177.584 -0.116 0.000 1.181 152 A CA 1.308 53.249 52.037 -0.160 0.000 0.620 152 A CB -0.559 18.323 19.000 -0.197 0.000 0.819 152 A HN 0.351 nan 8.150 nan 0.000 0.442 153 L N -0.688 120.469 121.223 -0.110 0.000 2.083 153 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 153 L C 3.082 179.902 176.870 -0.084 0.000 1.083 153 L CA 1.023 55.814 54.840 -0.081 0.000 0.752 153 L CB -0.509 41.506 42.059 -0.073 0.000 0.899 153 L HN 0.444 nan 8.230 nan 0.000 0.433 154 A N -0.078 122.680 122.820 -0.103 0.000 1.877 154 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 154 A C 2.194 179.684 177.584 -0.158 0.000 1.186 154 A CA 1.646 53.616 52.037 -0.111 0.000 0.620 154 A CB -0.681 18.252 19.000 -0.113 0.000 0.822 154 A HN 0.311 nan 8.150 nan 0.000 0.443 155 L N -0.200 120.901 121.223 -0.204 0.000 2.046 155 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 155 L C 2.655 179.366 176.870 -0.266 0.000 1.077 155 L CA 2.157 56.793 54.840 -0.340 0.000 0.747 155 L CB -0.895 40.985 42.059 -0.298 0.000 0.896 155 L HN 0.347 nan 8.230 nan 0.000 0.432 156 A N -0.672 122.080 122.820 -0.113 0.000 1.902 156 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 156 A C 2.286 179.875 177.584 0.009 0.000 1.181 156 A CA 1.800 53.828 52.037 -0.015 0.000 0.623 156 A CB -0.732 18.269 19.000 0.003 0.000 0.818 156 A HN 0.594 nan 8.150 nan 0.000 0.443 157 E N 0.116 120.302 120.200 -0.023 0.000 2.051 157 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 157 E C 1.870 178.493 176.600 0.038 0.000 0.991 157 E CA 1.679 58.082 56.400 0.005 0.000 0.799 157 E CB -0.246 29.444 29.700 -0.016 0.000 0.748 157 E HN 0.711 nan 8.360 nan 0.000 0.449 158 E N -0.890 119.306 120.200 -0.006 0.000 2.085 158 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 158 E C 1.365 178.190 176.600 0.376 0.000 0.994 158 E CA 1.051 57.500 56.400 0.082 0.000 0.801 158 E CB -0.113 29.529 29.700 -0.097 0.000 0.743 158 E HN 0.346 nan 8.360 nan 0.000 0.453 159 F N -0.792 119.191 119.950 0.055 0.000 2.727 159 F HA 0.304 4.830 4.527 -0.002 0.000 0.302 159 F C 1.403 177.235 175.800 0.053 0.000 1.097 159 F CA 0.427 58.469 58.000 0.071 0.000 1.330 159 F CB 0.217 39.272 39.000 0.092 0.000 1.084 159 F HN 0.028 nan 8.300 nan 0.000 0.578 160 G N 1.491 110.423 108.800 0.220 0.000 2.225 160 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 160 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 160 G C -0.050 174.934 174.900 0.140 0.000 1.060 160 G CA 0.313 45.497 45.100 0.139 0.000 0.833 160 G HN 0.311 nan 8.290 nan 0.000 0.498 161 L N -2.077 119.239 121.223 0.156 0.000 2.293 161 L HA 0.868 5.207 4.340 -0.002 0.000 0.264 161 L C 0.808 177.762 176.870 0.140 0.000 1.029 161 L CA -1.487 53.454 54.840 0.169 0.000 0.897 161 L CB 1.242 43.421 42.059 0.200 0.000 1.497 161 L HN 0.073 nan 8.230 nan 0.000 0.495 162 R N -0.101 120.508 120.500 0.181 0.000 2.534 162 R HA 0.644 4.983 4.340 -0.002 0.000 0.301 162 R C -0.985 175.360 176.300 0.075 0.000 0.961 162 R CA -0.457 55.702 56.100 0.098 0.000 0.871 162 R CB 2.019 32.351 30.300 0.053 0.000 1.170 162 R HN 0.692 nan 8.270 nan 0.000 0.446 163 A N 2.838 125.666 122.820 0.012 0.000 2.328 163 A HA 0.556 4.875 4.320 -0.002 0.000 0.284 163 A C -0.138 177.425 177.584 -0.035 0.000 1.160 163 A CA -0.467 51.575 52.037 0.008 0.000 0.818 163 A CB 0.473 19.456 19.000 -0.028 0.000 1.087 163 A HN 0.542 nan 8.150 nan 0.000 0.504 164 V N 0.011 119.933 119.914 0.013 0.000 3.102 164 V HA 0.813 4.932 4.120 -0.002 0.000 0.312 164 V C -3.067 173.099 176.094 0.119 0.000 1.135 164 V CA -2.569 59.696 62.300 -0.057 0.000 1.022 164 V CB 1.450 33.118 31.823 -0.258 0.000 1.056 164 V HN 0.649 nan 8.190 nan 0.000 0.436 165 P HA 0.350 nan 4.420 nan 0.000 0.276 165 P C 0.600 177.934 177.300 0.057 0.000 1.244 165 P CA -0.470 62.708 63.100 0.129 0.000 0.801 165 P CB 0.837 32.553 31.700 0.026 0.000 1.006 166 L N 2.123 123.328 121.223 -0.030 0.000 2.081 166 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 166 L C 1.703 178.448 176.870 -0.210 0.000 1.080 166 L CA 2.056 56.668 54.840 -0.379 0.000 0.754 166 L CB -1.073 40.717 42.059 -0.449 0.000 0.893 166 L HN 0.344 nan 8.230 nan 0.000 0.433 167 E N -0.646 119.492 120.200 -0.103 0.000 2.209 167 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 167 E C 1.960 178.532 176.600 -0.046 0.000 0.993 167 E CA 0.678 57.038 56.400 -0.067 0.000 0.819 167 E CB -0.178 29.499 29.700 -0.038 0.000 0.745 167 E HN 0.251 nan 8.360 nan 0.000 0.477 168 K N 0.028 120.396 120.400 -0.054 0.000 2.442 168 K HA 0.025 4.344 4.320 -0.002 0.000 0.198 168 K C 1.764 178.449 176.600 0.142 0.000 1.044 168 K CA 0.759 57.038 56.287 -0.014 0.000 0.948 168 K CB -0.150 32.229 32.500 -0.201 0.000 0.762 168 K HN 0.159 nan 8.250 nan 0.000 0.472 169 A N 1.249 124.092 122.820 0.039 0.000 2.024 169 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 169 A C 2.064 179.672 177.584 0.040 0.000 1.164 169 A CA 1.154 53.203 52.037 0.020 0.000 0.643 169 A CB -0.324 18.583 19.000 -0.155 0.000 0.806 169 A HN 0.284 nan 8.150 nan 0.000 0.451 170 R N -0.455 120.071 120.500 0.042 0.000 2.189 170 R HA -0.093 4.246 4.340 -0.002 0.000 0.223 170 R C 1.338 177.693 176.300 0.091 0.000 1.092 170 R CA 1.409 57.542 56.100 0.055 0.000 0.989 170 R CB -0.146 30.180 30.300 0.044 0.000 0.876 170 R HN 0.665 nan 8.270 nan 0.000 0.457 171 E N 0.106 120.406 120.200 0.167 0.000 2.472 171 E HA 0.131 4.480 4.350 -0.002 0.000 0.196 171 E C -0.135 176.552 176.600 0.144 0.000 1.033 171 E CA -0.279 56.247 56.400 0.210 0.000 0.886 171 E CB 0.673 30.587 29.700 0.356 0.000 0.944 171 E HN 0.214 nan 8.360 nan 0.000 0.492 172 A N 1.040 123.926 122.820 0.110 0.000 2.388 172 A HA 0.259 4.578 4.320 -0.002 0.000 0.257 172 A C 0.794 178.347 177.584 -0.052 0.000 1.095 172 A CA -0.312 51.688 52.037 -0.062 0.000 0.791 172 A CB 0.517 19.516 19.000 -0.002 0.000 1.029 172 A HN -0.013 nan 8.150 nan 0.000 0.489 173 R N -0.015 120.425 120.500 -0.099 0.000 2.335 173 R HA 0.239 4.579 4.340 -0.002 0.000 0.210 173 R C -0.794 175.485 176.300 -0.035 0.000 0.892 173 R CA 0.134 56.202 56.100 -0.054 0.000 1.048 173 R CB -0.306 29.955 30.300 -0.065 0.000 1.067 173 R HN 0.519 nan 8.270 nan 0.000 0.524 174 L N 0.979 122.177 121.223 -0.043 0.000 2.446 174 L HA 0.479 4.818 4.340 -0.002 0.000 0.268 174 L C -1.783 175.110 176.870 0.038 0.000 0.975 174 L CA -1.078 53.767 54.840 0.008 0.000 0.848 174 L CB 1.632 43.694 42.059 0.006 0.000 1.225 174 L HN -0.116 nan 8.230 nan 0.000 0.410 175 L N 6.247 127.522 121.223 0.087 0.000 2.313 175 L HA 0.796 5.135 4.340 -0.002 0.000 0.283 175 L C -1.278 175.718 176.870 0.210 0.000 1.013 175 L CA -0.310 54.604 54.840 0.124 0.000 0.816 175 L CB 1.894 44.013 42.059 0.099 0.000 1.236 175 L HN 0.378 nan 8.230 nan 0.000 0.419 176 V N 4.529 124.544 119.914 0.168 0.000 2.444 176 V HA 0.432 4.551 4.120 -0.002 0.000 0.294 176 V C -0.406 175.708 176.094 0.033 0.000 1.022 176 V CA -0.725 61.663 62.300 0.147 0.000 0.850 176 V CB 1.526 33.410 31.823 0.101 0.000 0.992 176 V HN 0.796 nan 8.190 nan 0.000 0.426 177 N N 3.891 122.537 118.700 -0.090 0.000 2.462 177 N HA 0.489 5.228 4.740 -0.002 0.000 0.242 177 N C 0.245 175.637 175.510 -0.196 0.000 1.010 177 N CA -0.054 52.819 53.050 -0.295 0.000 0.939 177 N CB 1.592 39.542 38.487 -0.894 0.000 1.127 177 N HN 0.799 nan 8.380 nan 0.000 0.509 178 A N 2.527 125.280 122.820 -0.111 0.000 2.630 178 A HA 0.131 4.450 4.320 -0.002 0.000 0.290 178 A C 1.161 178.706 177.584 -0.065 0.000 1.267 178 A CA -0.114 51.869 52.037 -0.091 0.000 0.950 178 A CB -0.571 18.384 19.000 -0.074 0.000 1.144 178 A HN 0.667 nan 8.150 nan 0.000 0.527 179 T N -3.496 111.016 114.554 -0.070 0.000 3.107 179 T HA 0.142 4.491 4.350 -0.002 0.000 0.249 179 T C 0.901 175.567 174.700 -0.057 0.000 1.096 179 T CA -0.061 62.022 62.100 -0.028 0.000 1.012 179 T CB -0.406 68.482 68.868 0.034 0.000 0.977 179 T HN 0.290 nan 8.240 nan 0.000 0.527 180 R N 2.608 123.047 120.500 -0.102 0.000 4.154 180 R HA 0.304 4.643 4.340 -0.002 0.000 0.186 180 R C 1.750 178.001 176.300 -0.080 0.000 1.750 180 R CA -0.060 55.975 56.100 -0.109 0.000 1.431 180 R CB -0.887 29.310 30.300 -0.171 0.000 1.383 180 R HN 0.380 nan 8.270 nan 0.000 0.788 181 V N -0.084 119.802 119.914 -0.047 0.000 2.230 181 V HA -0.232 3.887 4.120 -0.002 0.000 0.256 181 V C 1.150 177.236 176.094 -0.013 0.000 1.064 181 V CA 1.956 64.241 62.300 -0.025 0.000 1.050 181 V CB -0.902 30.909 31.823 -0.020 0.000 0.666 181 V HN 0.564 nan 8.190 nan 0.000 0.457 182 G N -0.270 108.521 108.800 -0.015 0.000 4.855 182 G HA2 0.626 4.585 3.960 -0.002 0.000 0.275 182 G HA3 0.626 4.585 3.960 -0.002 0.000 0.275 182 G C -0.254 174.649 174.900 0.006 0.000 1.282 182 G CA -0.197 44.906 45.100 0.005 0.000 0.930 182 G HN 0.598 nan 8.290 nan 0.000 0.575 189 S N 2.646 118.396 115.700 0.083 0.000 2.576 189 S HA 0.523 4.992 4.470 -0.002 0.000 0.272 189 S C -1.128 173.514 174.600 0.069 0.000 1.352 189 S CA 0.052 58.287 58.200 0.058 0.000 1.021 189 S CB 0.348 63.666 63.200 0.196 0.000 0.887 189 S HN 0.666 nan 8.310 nan 0.000 0.542 190 P HA 0.244 nan 4.420 nan 0.000 0.261 190 P C -0.240 177.006 177.300 -0.090 0.000 1.268 190 P CA -0.068 63.035 63.100 0.005 0.000 0.833 190 P CB 0.030 31.768 31.700 0.062 0.000 1.231 191 L N 2.274 123.466 121.223 -0.051 0.000 2.255 191 L HA 0.508 4.847 4.340 -0.002 0.000 0.289 191 L C -2.607 174.327 176.870 0.105 0.000 1.046 191 L CA -2.558 52.224 54.840 -0.095 0.000 0.816 191 L CB 0.680 42.593 42.059 -0.243 0.000 1.197 191 L HN -0.246 nan 8.230 nan 0.000 0.427 192 P HA 0.108 nan 4.420 nan 0.000 0.268 192 P C 0.185 177.661 177.300 0.293 0.000 1.205 192 P CA 0.099 63.282 63.100 0.139 0.000 0.771 192 P CB 0.933 32.670 31.700 0.063 0.000 0.858 193 A N 3.315 126.293 122.820 0.264 0.000 1.948 193 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 193 A C 1.704 179.429 177.584 0.236 0.000 1.177 193 A CA 1.783 53.943 52.037 0.206 0.000 0.636 193 A CB -1.012 17.966 19.000 -0.037 0.000 0.815 193 A HN 0.575 nan 8.150 nan 0.000 0.449 194 E N -0.283 120.002 120.200 0.142 0.000 2.409 194 E HA 0.001 4.350 4.350 -0.002 0.000 0.198 194 E C 1.212 177.877 176.600 0.107 0.000 1.024 194 E CA 0.535 56.992 56.400 0.096 0.000 0.861 194 E CB -0.169 29.562 29.700 0.053 0.000 0.788 194 E HN 0.654 nan 8.360 nan 0.000 0.521 195 L N -0.131 121.170 121.223 0.129 0.000 2.700 195 L HA 0.251 4.590 4.340 -0.002 0.000 0.234 195 L C -0.027 176.847 176.870 0.006 0.000 1.156 195 L CA -0.514 54.349 54.840 0.038 0.000 0.946 195 L CB 0.033 42.064 42.059 -0.047 0.000 1.216 195 L HN 0.034 nan 8.230 nan 0.000 0.493 196 F N 1.357 121.282 119.950 -0.043 0.000 2.450 196 F HA 0.182 4.708 4.527 -0.002 0.000 0.339 196 F C -1.515 174.263 175.800 -0.036 0.000 1.146 196 F CA -1.749 56.216 58.000 -0.058 0.000 1.267 196 F CB 0.104 39.041 39.000 -0.104 0.000 1.178 196 F HN -0.191 nan 8.300 nan 0.000 0.585 197 P HA -0.069 nan 4.420 nan 0.000 0.266 197 P C 0.198 177.543 177.300 0.075 0.000 1.193 197 P CA 0.315 63.453 63.100 0.063 0.000 0.770 197 P CB 0.558 32.283 31.700 0.042 0.000 0.836 198 E N 1.933 122.164 120.200 0.051 0.000 2.047 198 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 198 E C 0.675 177.290 176.600 0.026 0.000 0.987 198 E CA 1.482 57.905 56.400 0.038 0.000 0.799 198 E CB 0.098 29.817 29.700 0.031 0.000 0.752 198 E HN 0.685 nan 8.360 nan 0.000 0.449 199 E N -1.803 118.410 120.200 0.021 0.000 2.456 199 E HA 0.569 4.918 4.350 -0.002 0.000 0.276 199 E C 0.365 176.970 176.600 0.008 0.000 0.981 199 E CA -0.636 55.771 56.400 0.010 0.000 0.814 199 E CB 2.249 31.951 29.700 0.004 0.000 1.382 199 E HN 0.049 nan 8.360 nan 0.000 0.459 200 G N -0.082 108.719 108.800 0.002 0.000 2.408 200 G HA2 0.343 4.302 3.960 -0.002 0.000 0.204 200 G HA3 0.343 4.302 3.960 -0.002 0.000 0.204 200 G C -1.122 173.783 174.900 0.008 0.000 1.186 200 G CA -0.131 44.968 45.100 -0.000 0.000 1.139 200 G HN 1.255 nan 8.290 nan 0.000 0.563 201 A N -1.009 121.821 122.820 0.018 0.000 2.539 201 A HA 1.089 5.408 4.320 -0.002 0.000 0.296 201 A C -0.138 177.487 177.584 0.068 0.000 1.073 201 A CA 0.583 52.640 52.037 0.034 0.000 0.700 201 A CB 1.411 20.425 19.000 0.023 0.000 1.296 201 A HN 2.577 nan 8.150 nan 0.000 0.405 202 A N 0.545 123.420 122.820 0.092 0.000 2.371 202 A HA 0.725 5.044 4.320 -0.002 0.000 0.311 202 A C -1.215 176.517 177.584 0.247 0.000 1.068 202 A CA -0.488 51.650 52.037 0.169 0.000 0.744 202 A CB 1.433 20.471 19.000 0.063 0.000 1.239 202 A HN 1.390 nan 8.150 nan 0.000 0.435 203 V N 2.392 122.510 119.914 0.341 0.000 2.483 203 V HA 0.386 4.505 4.120 -0.002 0.000 0.297 203 V C -1.124 175.167 176.094 0.329 0.000 1.027 203 V CA -0.533 61.955 62.300 0.314 0.000 0.855 203 V CB 1.856 33.862 31.823 0.306 0.000 0.995 203 V HN 0.912 nan 8.190 nan 0.000 0.424 204 D N 4.308 124.872 120.400 0.274 0.000 2.427 204 D HA 0.353 4.992 4.640 -0.002 0.000 0.226 204 D C 0.079 176.382 176.300 0.004 0.000 1.076 204 D CA -0.318 53.726 54.000 0.072 0.000 0.849 204 D CB 1.403 42.311 40.800 0.180 0.000 1.052 204 D HN 0.442 nan 8.370 nan 0.000 0.515 205 L N 4.090 125.267 121.223 -0.076 0.000 2.436 205 L HA 0.170 4.510 4.340 -0.002 0.000 0.244 205 L C 0.142 176.778 176.870 -0.389 0.000 1.396 205 L CA -0.244 54.508 54.840 -0.147 0.000 1.217 205 L CB -0.075 41.915 42.059 -0.115 0.000 1.420 205 L HN 0.067 nan 8.230 nan 0.000 0.434 206 V N 0.798 120.512 119.914 -0.333 0.000 2.588 206 V HA 0.302 4.421 4.120 -0.002 0.000 0.304 206 V C -0.111 175.813 176.094 -0.282 0.000 1.042 206 V CA -0.309 61.772 62.300 -0.366 0.000 0.877 206 V CB 1.977 33.700 31.823 -0.167 0.000 0.996 206 V HN 0.386 nan 8.190 nan 0.000 0.425 207 Y N 4.279 124.601 120.300 0.037 0.000 2.353 207 Y HA 0.297 4.846 4.550 -0.002 0.000 0.294 207 Y C 2.337 178.252 175.900 0.024 0.000 1.135 207 Y CA 0.741 58.866 58.100 0.043 0.000 1.176 207 Y CB -0.246 38.248 38.460 0.056 0.000 1.124 207 Y HN 0.496 nan 8.280 nan 0.000 0.537 208 R N -0.106 120.486 120.500 0.154 0.000 2.093 208 R HA 0.033 4.372 4.340 -0.002 0.000 0.224 208 R C -1.585 174.718 176.300 0.005 0.000 1.101 208 R CA 0.127 56.270 56.100 0.072 0.000 0.979 208 R CB -1.565 28.766 30.300 0.050 0.000 0.877 208 R HN 0.194 nan 8.270 nan 0.000 0.441 209 P HA -0.093 nan 4.420 nan 0.000 0.265 209 P C 0.124 177.383 177.300 -0.068 0.000 1.193 209 P CA 0.270 63.293 63.100 -0.129 0.000 0.765 209 P CB 0.614 32.203 31.700 -0.185 0.000 0.823 210 L N 4.783 125.953 121.223 -0.088 0.000 2.131 210 L HA 0.189 4.528 4.340 -0.002 0.000 0.206 210 L C 0.172 177.150 176.870 0.179 0.000 1.087 210 L CA 1.276 56.161 54.840 0.074 0.000 0.767 210 L CB -0.455 41.712 42.059 0.180 0.000 0.917 210 L HN 0.473 nan 8.230 nan 0.000 0.441 211 W N -1.137 120.189 121.300 0.043 0.000 3.042 211 W HA 0.629 5.288 4.660 -0.001 0.000 0.342 211 W C -1.231 175.324 176.519 0.060 0.000 1.240 211 W CA -0.221 57.153 57.345 0.049 0.000 1.166 211 W CB 0.080 29.559 29.460 0.032 0.000 1.469 211 W HN -0.007 nan 8.180 nan 0.000 0.579 212 T N -1.989 112.774 114.554 0.349 0.000 2.868 212 T HA 0.388 4.737 4.350 -0.002 0.000 0.306 212 T C 0.526 175.478 174.700 0.420 0.000 1.224 212 T CA -0.847 61.379 62.100 0.210 0.000 1.012 212 T CB 2.946 71.902 68.868 0.147 0.000 1.221 212 T HN 0.533 nan 8.240 nan 0.000 0.499 213 R N -0.243 120.471 120.500 0.356 0.000 2.081 213 R HA 0.005 4.344 4.340 -0.002 0.000 0.235 213 R C 1.934 178.361 176.300 0.213 0.000 1.131 213 R CA 1.622 57.892 56.100 0.283 0.000 0.960 213 R CB -0.549 29.887 30.300 0.227 0.000 0.856 213 R HN 0.641 nan 8.270 nan 0.000 0.436 214 F N 1.685 121.724 119.950 0.148 0.000 2.065 214 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 214 F C 1.909 177.808 175.800 0.165 0.000 1.112 214 F CA 1.638 59.775 58.000 0.229 0.000 1.212 214 F CB -0.264 38.871 39.000 0.226 0.000 0.975 214 F HN -0.087 nan 8.300 nan 0.000 0.476 215 L N -0.248 121.143 121.223 0.279 0.000 2.056 215 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 215 L C 2.674 179.545 176.870 0.002 0.000 1.078 215 L CA 1.319 56.235 54.840 0.127 0.000 0.749 215 L CB -0.634 41.571 42.059 0.243 0.000 0.901 215 L HN 0.077 nan 8.230 nan 0.000 0.433 216 R N 0.022 120.551 120.500 0.048 0.000 2.096 216 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 216 R C 2.150 178.352 176.300 -0.163 0.000 1.127 216 R CA 1.255 57.336 56.100 -0.032 0.000 0.968 216 R CB -0.166 30.134 30.300 0.000 0.000 0.861 216 R HN 0.476 nan 8.270 nan 0.000 0.440 217 E N 0.443 120.475 120.200 -0.280 0.000 2.047 217 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 217 E C 2.081 178.304 176.600 -0.627 0.000 0.987 217 E CA 1.165 57.242 56.400 -0.538 0.000 0.799 217 E CB -0.121 29.044 29.700 -0.892 0.000 0.752 217 E HN 0.338 nan 8.360 nan 0.000 0.449 218 A N 1.696 124.150 122.820 -0.610 0.000 1.877 218 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 218 A C 2.097 179.573 177.584 -0.181 0.000 1.186 218 A CA 1.816 53.651 52.037 -0.338 0.000 0.620 218 A CB -0.344 18.531 19.000 -0.208 0.000 0.822 218 A HN -0.000 nan 8.150 nan 0.000 0.443 219 K N 0.294 120.607 120.400 -0.144 0.000 2.009 219 K HA -0.029 4.290 4.320 -0.002 0.000 0.210 219 K C 2.035 178.576 176.600 -0.099 0.000 1.049 219 K CA 1.842 58.077 56.287 -0.087 0.000 0.929 219 K CB -0.768 31.697 32.500 -0.060 0.000 0.714 219 K HN 0.326 nan 8.250 nan 0.000 0.440 220 A N 1.122 123.863 122.820 -0.132 0.000 1.908 220 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 220 A C 1.793 179.310 177.584 -0.112 0.000 1.181 220 A CA 1.750 53.714 52.037 -0.121 0.000 0.627 220 A CB -0.486 18.428 19.000 -0.143 0.000 0.818 220 A HN 0.259 nan 8.150 nan 0.000 0.445 221 K N -1.121 119.193 120.400 -0.143 0.000 2.574 221 K HA 0.006 4.325 4.320 -0.002 0.000 0.193 221 K C 1.157 177.723 176.600 -0.058 0.000 1.035 221 K CA 0.790 57.017 56.287 -0.101 0.000 0.982 221 K CB -0.462 31.971 32.500 -0.111 0.000 0.795 221 K HN 0.881 nan 8.250 nan 0.000 0.491 222 G N 1.294 110.059 108.800 -0.059 0.000 2.132 222 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.234 222 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.234 222 G C 0.035 174.919 174.900 -0.025 0.000 0.989 222 G CA -0.069 45.009 45.100 -0.038 0.000 0.676 222 G HN 0.200 nan 8.290 nan 0.000 0.522 223 L N -0.125 121.082 121.223 -0.027 0.000 2.399 223 L HA 0.499 4.838 4.340 -0.002 0.000 0.266 223 L C 1.002 177.868 176.870 -0.007 0.000 1.114 223 L CA -0.809 54.026 54.840 -0.008 0.000 0.804 223 L CB 1.038 43.101 42.059 0.007 0.000 1.146 223 L HN 0.085 nan 8.230 nan 0.000 0.451 224 K N 1.566 121.968 120.400 0.003 0.000 2.298 224 K HA 0.459 4.778 4.320 -0.002 0.000 0.280 224 K C -0.746 175.869 176.600 0.025 0.000 1.032 224 K CA -0.441 55.850 56.287 0.007 0.000 0.958 224 K CB 1.098 33.600 32.500 0.003 0.000 0.978 224 K HN 0.474 nan 8.250 nan 0.000 0.472 225 V N 0.208 120.142 119.914 0.034 0.000 3.074 225 V HA 0.629 4.749 4.120 -0.002 0.000 0.314 225 V C -1.197 174.945 176.094 0.078 0.000 1.117 225 V CA -0.884 61.456 62.300 0.066 0.000 1.014 225 V CB 1.784 33.647 31.823 0.068 0.000 1.057 225 V HN 0.918 nan 8.190 nan 0.000 0.438 226 Q N 0.606 120.476 119.800 0.117 0.000 2.403 226 Q HA 0.503 4.842 4.340 -0.002 0.000 0.267 226 Q C -0.614 175.477 176.000 0.152 0.000 0.991 226 Q CA -0.188 55.683 55.803 0.113 0.000 0.906 226 Q CB 2.529 31.316 28.738 0.082 0.000 1.422 226 Q HN 1.215 nan 8.270 nan 0.000 0.400 227 T N -0.991 113.648 114.554 0.141 0.000 2.833 227 T HA 0.483 4.832 4.350 -0.002 0.000 0.292 227 T C 1.022 175.818 174.700 0.160 0.000 1.031 227 T CA 0.132 62.318 62.100 0.143 0.000 0.937 227 T CB 0.687 69.630 68.868 0.125 0.000 1.256 227 T HN 0.711 nan 8.240 nan 0.000 0.551 228 G N -0.793 108.096 108.800 0.148 0.000 2.985 228 G HA2 0.157 4.116 3.960 -0.002 0.000 0.209 228 G HA3 0.157 4.116 3.960 -0.002 0.000 0.209 228 G C 1.158 176.322 174.900 0.440 0.000 1.165 228 G CA -0.136 45.113 45.100 0.249 0.000 0.776 228 G HN 0.531 nan 8.290 nan 0.000 0.541 229 L N 1.194 122.601 121.223 0.307 0.000 2.046 229 L HA 0.110 4.450 4.340 -0.002 0.000 0.208 229 L C 0.007 176.988 176.870 0.185 0.000 1.077 229 L CA 1.709 56.693 54.840 0.240 0.000 0.747 229 L CB -0.636 41.511 42.059 0.147 0.000 0.896 229 L HN 0.031 nan 8.230 nan 0.000 0.432 230 P HA -0.194 nan 4.420 nan 0.000 0.216 230 P C 2.013 179.508 177.300 0.325 0.000 1.153 230 P CA 1.563 64.805 63.100 0.237 0.000 0.848 230 P CB -0.150 31.670 31.700 0.200 0.000 0.787 231 M N -1.181 118.596 119.600 0.294 0.000 2.117 231 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 231 M C 1.871 178.330 176.300 0.265 0.000 1.065 231 M CA 1.776 57.272 55.300 0.326 0.000 1.114 231 M CB -0.698 32.149 32.600 0.412 0.000 1.361 231 M HN -0.122 nan 8.290 nan 0.000 0.408 232 L N 0.948 122.275 121.223 0.173 0.000 2.017 232 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 232 L C 2.525 179.382 176.870 -0.022 0.000 1.073 232 L CA 2.251 57.056 54.840 -0.059 0.000 0.745 232 L CB -0.982 40.889 42.059 -0.313 0.000 0.894 232 L HN 0.360 nan 8.230 nan 0.000 0.432 233 A N -1.293 121.524 122.820 -0.006 0.000 1.877 233 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 233 A C 2.064 179.557 177.584 -0.152 0.000 1.186 233 A CA 1.933 53.897 52.037 -0.122 0.000 0.620 233 A CB -1.366 17.538 19.000 -0.159 0.000 0.822 233 A HN 0.649 nan 8.150 nan 0.000 0.443 234 W N 0.367 121.648 121.300 -0.030 0.000 2.388 234 W HA -0.142 4.517 4.660 -0.002 0.000 0.294 234 W C 2.763 179.273 176.519 -0.015 0.000 1.212 234 W CA 1.597 58.929 57.345 -0.022 0.000 1.271 234 W CB -0.255 29.204 29.460 -0.003 0.000 1.126 234 W HN 0.645 nan 8.180 nan 0.000 0.535 235 Q N -0.415 119.517 119.800 0.219 0.000 2.167 235 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 235 Q C 2.150 178.181 176.000 0.052 0.000 0.970 235 Q CA 2.109 57.997 55.803 0.141 0.000 0.855 235 Q CB -1.457 27.364 28.738 0.139 0.000 0.911 235 Q HN 0.157 nan 8.270 nan 0.000 0.438 236 G N 0.554 109.366 108.800 0.019 0.000 2.394 236 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.215 236 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.215 236 G C 1.583 176.425 174.900 -0.097 0.000 1.165 236 G CA 0.765 45.869 45.100 0.006 0.000 0.784 236 G HN 0.568 nan 8.290 nan 0.000 0.535 237 A N 0.534 123.246 122.820 -0.180 0.000 1.933 237 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 237 A C 2.408 179.934 177.584 -0.095 0.000 1.175 237 A CA 1.090 53.005 52.037 -0.203 0.000 0.628 237 A CB -0.363 18.416 19.000 -0.368 0.000 0.814 237 A HN 0.347 nan 8.150 nan 0.000 0.444 238 L N -0.926 120.266 121.223 -0.052 0.000 2.093 238 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 238 L C 3.071 179.812 176.870 -0.214 0.000 1.085 238 L CA 0.915 55.725 54.840 -0.051 0.000 0.755 238 L CB -0.510 41.575 42.059 0.042 0.000 0.904 238 L HN 0.445 nan 8.230 nan 0.000 0.435 239 A N -0.236 122.392 122.820 -0.319 0.000 1.898 239 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 239 A C 2.162 179.042 177.584 -1.173 0.000 1.181 239 A CA 1.318 52.875 52.037 -0.801 0.000 0.620 239 A CB -0.808 17.723 19.000 -0.781 0.000 0.819 239 A HN 0.354 nan 8.150 nan 0.000 0.442 240 F N 0.249 119.797 119.950 -0.670 0.000 2.134 240 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 240 F C 2.459 178.161 175.800 -0.164 0.000 1.097 240 F CA 2.030 59.864 58.000 -0.277 0.000 1.264 240 F CB -0.071 38.885 39.000 -0.073 0.000 1.001 240 F HN 0.179 nan 8.300 nan 0.000 0.479 241 R N 0.201 120.702 120.500 0.002 0.000 2.092 241 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 241 R C 2.276 178.503 176.300 -0.122 0.000 1.119 241 R CA 1.247 57.347 56.100 -0.001 0.000 0.970 241 R CB -0.409 29.884 30.300 -0.011 0.000 0.864 241 R HN 0.376 nan 8.270 nan 0.000 0.440 242 L N -0.367 120.677 121.223 -0.299 0.000 2.046 242 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 242 L C 2.152 178.915 176.870 -0.180 0.000 1.077 242 L CA 1.110 55.729 54.840 -0.369 0.000 0.747 242 L CB -0.378 41.301 42.059 -0.632 0.000 0.896 242 L HN 0.382 nan 8.230 nan 0.000 0.432 243 W N -0.466 120.746 121.300 -0.146 0.000 2.418 243 W HA -0.065 4.594 4.660 -0.002 0.000 0.292 243 W C 2.533 179.012 176.519 -0.066 0.000 1.213 243 W CA 1.626 58.915 57.345 -0.092 0.000 1.283 243 W CB -1.124 28.250 29.460 -0.144 0.000 1.119 243 W HN 0.326 nan 8.180 nan 0.000 0.542 244 T N -5.133 109.485 114.554 0.107 0.000 2.954 244 T HA 0.401 4.750 4.350 -0.002 0.000 0.252 244 T C 1.609 176.360 174.700 0.085 0.000 0.983 244 T CA 0.920 63.079 62.100 0.099 0.000 0.941 244 T CB 0.584 69.511 68.868 0.098 0.000 1.141 244 T HN 0.185 nan 8.240 nan 0.000 0.500 245 G N 1.444 110.281 108.800 0.062 0.000 2.176 245 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.232 245 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.232 245 G C -0.173 174.772 174.900 0.074 0.000 0.986 245 G CA 0.070 45.197 45.100 0.045 0.000 0.643 245 G HN 0.639 nan 8.290 nan 0.000 0.522 246 L N 0.474 121.783 121.223 0.143 0.000 2.322 246 L HA 0.750 5.089 4.340 -0.002 0.000 0.281 246 L C -0.085 176.888 176.870 0.173 0.000 1.014 246 L CA -1.161 53.773 54.840 0.157 0.000 0.815 246 L CB 1.839 44.023 42.059 0.209 0.000 1.247 246 L HN 0.107 nan 8.230 nan 0.000 0.421 247 L N 6.497 127.754 121.223 0.055 0.000 2.262 247 L HA 0.547 4.886 4.340 -0.002 0.000 0.288 247 L C -2.115 174.687 176.870 -0.113 0.000 1.035 247 L CA -1.279 53.553 54.840 -0.013 0.000 0.820 247 L CB 0.839 42.883 42.059 -0.025 0.000 1.204 247 L HN 0.321 nan 8.230 nan 0.000 0.424 248 P HA 0.110 nan 4.420 nan 0.000 0.277 248 P C -1.062 176.105 177.300 -0.223 0.000 1.240 248 P CA -0.455 62.461 63.100 -0.306 0.000 0.798 248 P CB 0.769 32.147 31.700 -0.537 0.000 0.979 249 D N 2.705 123.040 120.400 -0.109 0.000 2.389 249 D HA 0.027 4.666 4.640 -0.002 0.000 0.263 249 D C -1.512 174.657 176.300 -0.219 0.000 1.255 249 D CA -1.734 52.199 54.000 -0.111 0.000 0.914 249 D CB 0.315 41.127 40.800 0.020 0.000 1.116 249 D HN 0.085 nan 8.370 nan 0.000 0.502 250 P HA -0.129 nan 4.420 nan 0.000 0.216 250 P C 1.289 178.334 177.300 -0.426 0.000 1.153 250 P CA 0.988 63.666 63.100 -0.704 0.000 0.858 250 P CB 0.253 31.008 31.700 -1.576 0.000 0.789 251 S N -0.699 114.832 115.700 -0.282 0.000 2.368 251 S HA -0.101 4.368 4.470 -0.002 0.000 0.225 251 S C 2.203 176.640 174.600 -0.271 0.000 1.030 251 S CA 1.568 59.658 58.200 -0.182 0.000 0.999 251 S CB -1.474 61.668 63.200 -0.096 0.000 0.844 251 S HN 0.279 nan 8.310 nan 0.000 0.459 252 G N 1.409 110.012 108.800 -0.328 0.000 2.418 252 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 252 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 252 G C 1.386 175.643 174.900 -1.071 0.000 1.158 252 G CA 0.853 45.507 45.100 -0.742 0.000 0.771 252 G HN 0.414 nan 8.290 nan 0.000 0.545 253 M N -0.041 119.187 119.600 -0.620 0.000 2.117 253 M HA 0.005 4.484 4.480 -0.002 0.000 0.262 253 M C 2.411 178.508 176.300 -0.338 0.000 1.065 253 M CA 1.469 56.507 55.300 -0.435 0.000 1.114 253 M CB -0.244 32.180 32.600 -0.293 0.000 1.361 253 M HN 0.337 nan 8.290 nan 0.000 0.408 254 E N 0.410 120.444 120.200 -0.277 0.000 2.077 254 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 254 E C 1.882 178.378 176.600 -0.173 0.000 0.989 254 E CA 1.041 57.341 56.400 -0.167 0.000 0.800 254 E CB 0.187 29.826 29.700 -0.101 0.000 0.746 254 E HN 0.358 nan 8.360 nan 0.000 0.452 255 E N 0.287 120.343 120.200 -0.240 0.000 2.077 255 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 255 E C 1.968 178.440 176.600 -0.212 0.000 0.989 255 E CA 1.011 57.285 56.400 -0.210 0.000 0.800 255 E CB -0.332 29.222 29.700 -0.243 0.000 0.746 255 E HN 0.356 nan 8.360 nan 0.000 0.452 256 A N 1.541 124.170 122.820 -0.318 0.000 1.908 256 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 256 A C 2.439 179.951 177.584 -0.119 0.000 1.181 256 A CA 2.301 54.201 52.037 -0.228 0.000 0.627 256 A CB -0.624 18.212 19.000 -0.273 0.000 0.818 256 A HN 0.281 nan 8.150 nan 0.000 0.445 257 A N -0.463 122.287 122.820 -0.117 0.000 1.898 257 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 257 A C 2.250 179.813 177.584 -0.035 0.000 1.181 257 A CA 1.503 53.505 52.037 -0.058 0.000 0.620 257 A CB -0.452 18.517 19.000 -0.051 0.000 0.819 257 A HN 0.545 nan 8.150 nan 0.000 0.442 258 R N -0.988 119.486 120.500 -0.044 0.000 2.081 258 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 258 R C 2.357 178.645 176.300 -0.020 0.000 1.131 258 R CA 1.194 57.282 56.100 -0.021 0.000 0.960 258 R CB -0.228 30.058 30.300 -0.023 0.000 0.856 258 R HN 0.319 nan 8.270 nan 0.000 0.436 259 R N 0.317 120.795 120.500 -0.037 0.000 2.092 259 R HA -0.018 4.321 4.340 -0.002 0.000 0.231 259 R C 2.148 178.440 176.300 -0.013 0.000 1.119 259 R CA 1.401 57.486 56.100 -0.025 0.000 0.970 259 R CB -0.753 29.526 30.300 -0.036 0.000 0.864 259 R HN 0.231 nan 8.270 nan 0.000 0.440 260 A N 1.138 123.950 122.820 -0.014 0.000 1.933 260 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 260 A C 2.312 179.896 177.584 -0.001 0.000 1.175 260 A CA 1.083 53.119 52.037 -0.002 0.000 0.628 260 A CB -0.535 18.467 19.000 0.003 0.000 0.814 260 A HN 0.206 nan 8.150 nan 0.000 0.444 261 L N -1.216 120.007 121.223 -0.001 0.000 2.376 261 L HA 0.064 4.403 4.340 -0.002 0.000 0.219 261 L C 1.683 178.555 176.870 0.003 0.000 1.133 261 L CA 0.630 55.470 54.840 0.000 0.000 0.816 261 L CB -0.424 41.639 42.059 0.007 0.000 0.933 261 L HN 0.616 nan 8.230 nan 0.000 0.449 262 G N 0.632 109.435 108.800 0.005 0.000 2.182 262 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.248 262 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.248 262 G C 0.053 174.964 174.900 0.019 0.000 1.042 262 G CA 0.275 45.380 45.100 0.009 0.000 0.775 262 G HN 0.307 nan 8.290 nan 0.000 0.501 263 V N 0.000 119.927 119.914 0.021 0.000 2.409 263 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 263 V CA 0.000 62.321 62.300 0.036 0.000 1.235 263 V CB 0.000 31.855 31.823 0.053 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556