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 1xt9_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPVVLSYMDS LLRQSDVSLL DPPSWLNDHI IGFAFEYFAN SQFHDCSDHV DATA SEQUENCE SFISPEVTQF IKCTSNXXEI AMFLEPLDLP NKRVVFLAIN DNSNQAAGGT DATA SEQUENCE HWSLLVYLQD KNSFFHYDSH SRSNSVHAKQ VAEKLEAFLG RKGDKLAFVE DATA SEQUENCE EKAPAQQNSY DCGMYVICNT EALCQNFFRQ QTESLLQLLT PAYITKKRGE DATA SEQUENCE WKDLITTLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 P HA 0.101 nan 4.420 nan 0.000 0.268 3 P C -0.017 177.271 177.300 -0.021 0.000 1.208 3 P CA -0.323 62.769 63.100 -0.013 0.000 0.777 3 P CB 0.612 32.303 31.700 -0.016 0.000 0.875 4 V N 3.253 123.153 119.914 -0.023 0.000 2.488 4 V HA -0.024 4.096 4.120 -0.000 0.000 0.277 4 V C 1.613 177.681 176.094 -0.042 0.000 1.046 4 V CA 0.128 62.407 62.300 -0.034 0.000 0.986 4 V CB 1.197 33.004 31.823 -0.028 0.000 0.989 4 V HN 0.393 nan 8.190 nan 0.000 0.475 5 V N 5.487 125.364 119.914 -0.060 0.000 2.672 5 V HA 0.270 4.390 4.120 -0.000 0.000 0.242 5 V C 0.173 176.222 176.094 -0.076 0.000 1.059 5 V CA 0.659 62.916 62.300 -0.071 0.000 1.081 5 V CB 0.614 32.382 31.823 -0.093 0.000 0.752 5 V HN 0.616 nan 8.190 nan 0.000 0.472 6 L N -0.690 120.479 121.223 -0.090 0.000 2.493 6 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 6 L C -0.755 176.104 176.870 -0.017 0.000 0.954 6 L CA -0.020 54.780 54.840 -0.067 0.000 0.844 6 L CB 2.159 44.126 42.059 -0.153 0.000 1.302 6 L HN -0.067 nan 8.230 nan 0.000 0.405 7 S N 4.031 119.759 115.700 0.045 0.000 2.498 7 S HA 0.555 5.025 4.470 -0.000 0.000 0.324 7 S C -1.627 173.078 174.600 0.175 0.000 1.071 7 S CA -0.217 58.027 58.200 0.072 0.000 1.113 7 S CB 0.203 63.423 63.200 0.034 0.000 0.976 7 S HN 0.559 nan 8.310 nan 0.000 0.462 8 Y N 8.216 128.571 120.300 0.091 0.000 2.488 8 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 8 Y C 0.388 176.369 175.900 0.134 0.000 1.013 8 Y CA -0.622 57.573 58.100 0.159 0.000 1.304 8 Y CB 0.174 38.840 38.460 0.344 0.000 1.098 8 Y HN 0.814 nan 8.280 nan 0.000 0.498 9 M N 0.915 120.344 119.600 -0.285 0.000 7.319 9 M HA -0.375 4.105 4.480 -0.000 0.000 0.299 9 M C 0.461 176.742 176.300 -0.031 0.000 0.480 9 M CA 1.990 57.169 55.300 -0.200 0.000 1.311 9 M CB -1.478 30.969 32.600 -0.253 0.000 0.421 9 M HN 0.589 nan 8.290 nan 0.000 0.612 10 D N 1.145 121.561 120.400 0.027 0.000 2.339 10 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 10 D C 0.583 176.941 176.300 0.097 0.000 1.050 10 D CA 0.884 54.921 54.000 0.062 0.000 0.856 10 D CB 0.124 40.968 40.800 0.074 0.000 0.922 10 D HN 0.566 nan 8.370 nan 0.000 0.518 11 S N 0.441 116.230 115.700 0.147 0.000 2.565 11 S HA 0.516 4.986 4.470 -0.000 0.000 0.290 11 S C -0.447 174.210 174.600 0.095 0.000 1.150 11 S CA -0.837 57.454 58.200 0.150 0.000 1.058 11 S CB 2.466 65.820 63.200 0.258 0.000 1.032 11 S HN 0.002 nan 8.310 nan 0.000 0.510 12 L N 2.666 123.854 121.223 -0.059 0.000 2.365 12 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 12 L C -1.901 174.809 176.870 -0.268 0.000 1.000 12 L CA -0.928 53.834 54.840 -0.130 0.000 0.819 12 L CB 1.665 43.635 42.059 -0.148 0.000 1.284 12 L HN 0.756 nan 8.230 nan 0.000 0.418 13 L N 5.216 126.331 121.223 -0.179 0.000 2.356 13 L HA 0.580 4.920 4.340 -0.000 0.000 0.277 13 L C 0.020 176.814 176.870 -0.127 0.000 0.996 13 L CA -0.258 54.472 54.840 -0.183 0.000 0.822 13 L CB 1.846 43.768 42.059 -0.229 0.000 1.256 13 L HN 0.599 nan 8.230 nan 0.000 0.413 14 R N 1.927 122.377 120.500 -0.084 0.000 2.758 14 R HA 0.399 4.739 4.340 -0.000 0.000 0.265 14 R C 0.464 176.743 176.300 -0.035 0.000 1.016 14 R CA -0.828 55.246 56.100 -0.044 0.000 1.040 14 R CB 1.080 31.377 30.300 -0.006 0.000 1.152 14 R HN 0.569 nan 8.270 nan 0.000 0.503 15 Q N 1.037 120.819 119.800 -0.030 0.000 2.112 15 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 15 Q C 1.794 177.784 176.000 -0.016 0.000 0.987 15 Q CA 2.796 58.581 55.803 -0.029 0.000 0.858 15 Q CB -0.025 28.699 28.738 -0.024 0.000 0.905 15 Q HN 0.796 nan 8.270 nan 0.000 0.420 16 S N 0.188 115.889 115.700 0.001 0.000 2.383 16 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 16 S C 1.346 175.960 174.600 0.023 0.000 1.030 16 S CA 1.465 59.673 58.200 0.013 0.000 1.002 16 S CB -0.422 62.795 63.200 0.027 0.000 0.829 16 S HN 0.405 nan 8.310 nan 0.000 0.467 17 D N 1.750 122.170 120.400 0.033 0.000 2.084 17 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 17 D C 2.298 178.596 176.300 -0.003 0.000 0.985 17 D CA 1.366 55.392 54.000 0.042 0.000 0.826 17 D CB -0.743 40.092 40.800 0.058 0.000 0.978 17 D HN 0.364 nan 8.370 nan 0.000 0.456 18 V N 1.326 121.217 119.914 -0.039 0.000 2.380 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 18 V C 2.476 178.549 176.094 -0.034 0.000 1.063 18 V CA 1.673 63.937 62.300 -0.060 0.000 1.055 18 V CB -0.681 31.092 31.823 -0.083 0.000 0.657 18 V HN 0.106 nan 8.190 nan 0.000 0.455 19 S N -0.086 115.601 115.700 -0.022 0.000 2.442 19 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 19 S C 1.790 176.387 174.600 -0.006 0.000 1.007 19 S CA 1.138 59.328 58.200 -0.016 0.000 0.965 19 S CB -0.373 62.818 63.200 -0.015 0.000 0.773 19 S HN 0.521 nan 8.310 nan 0.000 0.504 20 L N 0.792 122.021 121.223 0.009 0.000 2.275 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 20 L C 1.910 178.798 176.870 0.029 0.000 1.119 20 L CA 0.682 55.542 54.840 0.034 0.000 0.790 20 L CB -0.462 41.635 42.059 0.063 0.000 0.919 20 L HN 0.311 nan 8.230 nan 0.000 0.443 21 L N -0.737 120.491 121.223 0.009 0.000 2.362 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 21 L C 0.251 177.130 176.870 0.015 0.000 1.134 21 L CA 0.414 55.262 54.840 0.013 0.000 0.807 21 L CB -0.311 41.752 42.059 0.007 0.000 0.927 21 L HN 0.227 nan 8.230 nan 0.000 0.447 22 D N 1.649 122.048 120.400 -0.003 0.000 2.343 22 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 22 D C -2.033 174.239 176.300 -0.046 0.000 1.187 22 D CA -1.373 52.617 54.000 -0.018 0.000 0.875 22 D CB 0.758 41.542 40.800 -0.028 0.000 1.136 22 D HN 0.048 nan 8.370 nan 0.000 0.469 23 P HA 0.142 nan 4.420 nan 0.000 0.274 23 P C -2.066 175.080 177.300 -0.257 0.000 1.231 23 P CA -1.148 61.835 63.100 -0.195 0.000 0.790 23 P CB 0.265 31.936 31.700 -0.048 0.000 0.951 24 P HA 0.137 nan 4.420 nan 0.000 0.236 24 P C -0.337 176.648 177.300 -0.525 0.000 1.749 24 P CA -0.153 62.274 63.100 -1.122 0.000 0.994 24 P CB 0.009 31.175 31.700 -0.889 0.000 1.599 25 S N 0.399 115.978 115.700 -0.201 0.000 2.580 25 S HA 0.197 4.667 4.470 -0.000 0.000 0.274 25 S C -0.110 174.665 174.600 0.291 0.000 1.329 25 S CA -0.294 57.925 58.200 0.032 0.000 1.036 25 S CB 0.376 63.588 63.200 0.019 0.000 0.919 25 S HN 0.191 nan 8.310 nan 0.000 0.515 26 W N 2.331 123.671 121.300 0.067 0.000 2.261 26 W HA 0.398 5.058 4.660 -0.000 0.000 0.323 26 W C 0.016 176.621 176.519 0.142 0.000 1.243 26 W CA -1.120 56.315 57.345 0.150 0.000 1.210 26 W CB -0.177 29.363 29.460 0.133 0.000 1.149 26 W HN 0.399 nan 8.180 nan 0.000 0.562 27 L N 4.763 126.199 121.223 0.355 0.000 2.375 27 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 27 L C 0.677 177.765 176.870 0.363 0.000 1.107 27 L CA -0.687 54.282 54.840 0.214 0.000 0.806 27 L CB 0.428 42.488 42.059 0.002 0.000 1.146 27 L HN 0.477 nan 8.230 nan 0.000 0.447 28 N N 0.012 118.842 118.700 0.217 0.000 2.741 28 N HA 0.128 4.868 4.740 -0.000 0.000 0.310 28 N C 0.103 175.689 175.510 0.125 0.000 1.295 28 N CA -0.664 52.557 53.050 0.286 0.000 0.893 28 N CB 0.317 38.894 38.487 0.149 0.000 1.247 28 N HN 0.546 nan 8.380 nan 0.000 0.596 29 D N -1.263 119.238 120.400 0.167 0.000 2.178 29 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 29 D C 1.263 177.562 176.300 -0.002 0.000 0.980 29 D CA 1.525 55.541 54.000 0.027 0.000 0.842 29 D CB -0.597 40.274 40.800 0.118 0.000 0.948 29 D HN 0.512 nan 8.370 nan 0.000 0.472 30 H N 0.286 119.360 119.070 0.007 0.000 2.321 30 H HA -0.016 4.540 4.556 0.000 0.000 0.300 30 H C 2.185 177.488 175.328 -0.042 0.000 1.087 30 H CA 0.775 56.824 56.048 0.001 0.000 1.319 30 H CB -0.251 29.521 29.762 0.018 0.000 1.379 30 H HN 0.147 nan 8.280 nan 0.000 0.501 31 I N 0.716 121.309 120.570 0.039 0.000 2.142 31 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 31 I C 2.465 178.437 176.117 -0.242 0.000 1.078 31 I CA 0.891 62.141 61.300 -0.083 0.000 1.343 31 I CB -0.923 37.005 38.000 -0.119 0.000 1.046 31 I HN 0.150 nan 8.210 nan 0.000 0.405 32 I N 0.993 121.309 120.570 -0.423 0.000 2.208 32 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 32 I C 2.723 178.488 176.117 -0.587 0.000 1.097 32 I CA 1.614 62.512 61.300 -0.669 0.000 1.363 32 I CB -2.071 35.347 38.000 -0.970 0.000 1.051 32 I HN 0.205 nan 8.210 nan 0.000 0.413 33 G N 0.623 109.228 108.800 -0.324 0.000 2.440 33 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 33 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 33 G C 1.692 176.577 174.900 -0.025 0.000 1.154 33 G CA 0.661 45.686 45.100 -0.125 0.000 0.767 33 G HN 0.348 nan 8.290 nan 0.000 0.552 34 F N 2.613 122.489 119.950 -0.123 0.000 2.069 34 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 34 F C 2.777 178.485 175.800 -0.153 0.000 1.113 34 F CA 1.428 59.383 58.000 -0.075 0.000 1.214 34 F CB -0.621 38.312 39.000 -0.112 0.000 0.978 34 F HN 0.240 nan 8.300 nan 0.000 0.474 35 A N 0.500 122.926 122.820 -0.657 0.000 1.892 35 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 35 A C 2.171 179.228 177.584 -0.878 0.000 1.188 35 A CA 2.040 53.407 52.037 -1.115 0.000 0.631 35 A CB -1.608 16.581 19.000 -1.351 0.000 0.822 35 A HN 0.451 nan 8.150 nan 0.000 0.447 36 F N 0.255 119.833 119.950 -0.620 0.000 2.134 36 F HA -0.098 4.429 4.527 0.000 0.000 0.299 36 F C 2.536 178.198 175.800 -0.229 0.000 1.097 36 F CA 1.284 59.106 58.000 -0.296 0.000 1.264 36 F CB -0.703 38.316 39.000 0.030 0.000 1.001 36 F HN 0.252 nan 8.300 nan 0.000 0.479 37 E N -0.984 119.237 120.200 0.034 0.000 2.077 37 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 37 E C 2.183 178.842 176.600 0.097 0.000 0.989 37 E CA 1.082 57.548 56.400 0.110 0.000 0.800 37 E CB -0.824 29.005 29.700 0.215 0.000 0.746 37 E HN 0.493 nan 8.360 nan 0.000 0.452 38 Y N 0.426 120.534 120.300 -0.320 0.000 2.200 38 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 38 Y C 2.014 177.851 175.900 -0.105 0.000 1.137 38 Y CA 1.275 59.182 58.100 -0.322 0.000 1.163 38 Y CB -0.327 37.692 38.460 -0.736 0.000 0.988 38 Y HN -0.090 nan 8.280 nan 0.000 0.518 39 F N -0.053 119.785 119.950 -0.185 0.000 2.095 39 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 39 F C 2.658 178.286 175.800 -0.285 0.000 1.104 39 F CA 1.136 58.931 58.000 -0.343 0.000 1.232 39 F CB -1.573 36.836 39.000 -0.985 0.000 0.987 39 F HN 0.137 nan 8.300 nan 0.000 0.475 40 A N 0.106 122.881 122.820 -0.074 0.000 1.898 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 40 A C 1.804 179.489 177.584 0.169 0.000 1.181 40 A CA 2.067 54.242 52.037 0.230 0.000 0.620 40 A CB -0.962 18.238 19.000 0.334 0.000 0.819 40 A HN 0.489 nan 8.150 nan 0.000 0.442 41 N N -1.942 116.813 118.700 0.091 0.000 2.282 41 N HA 0.141 4.881 4.740 -0.000 0.000 0.185 41 N C 1.297 176.814 175.510 0.012 0.000 1.099 41 N CA 0.702 53.792 53.050 0.066 0.000 0.878 41 N CB 0.672 39.172 38.487 0.022 0.000 0.993 41 N HN 0.376 nan 8.380 nan 0.000 0.481 42 S N -0.345 115.276 115.700 -0.132 0.000 3.884 42 S HA 0.063 4.533 4.470 -0.000 0.000 0.174 42 S C 1.465 175.861 174.600 -0.339 0.000 0.872 42 S CA -0.216 57.798 58.200 -0.310 0.000 1.015 42 S CB -0.559 62.234 63.200 -0.679 0.000 1.395 42 S HN 0.117 nan 8.310 nan 0.000 0.737 43 Q N -0.283 119.097 119.800 -0.701 0.000 2.096 43 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 43 Q C -0.093 175.443 176.000 -0.774 0.000 0.993 43 Q CA 2.075 57.466 55.803 -0.686 0.000 0.862 43 Q CB -0.121 28.220 28.738 -0.661 0.000 0.915 43 Q HN 0.600 nan 8.270 nan 0.000 0.416 44 F N -0.435 119.512 119.950 -0.006 0.000 2.879 44 F HA 0.199 4.725 4.527 -0.000 0.000 0.354 44 F C 1.126 176.877 175.800 -0.081 0.000 1.291 44 F CA -0.480 57.506 58.000 -0.023 0.000 1.238 44 F CB 0.289 39.336 39.000 0.079 0.000 1.005 44 F HN 0.214 nan 8.300 nan 0.000 0.508 45 H N 0.136 119.221 119.070 0.026 0.000 2.387 45 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 45 H C 1.141 176.465 175.328 -0.006 0.000 1.099 45 H CA 1.980 58.034 56.048 0.010 0.000 1.315 45 H CB -0.408 29.330 29.762 -0.040 0.000 1.380 45 H HN 0.406 nan 8.280 nan 0.000 0.513 46 D N 1.025 120.792 120.400 -1.055 0.000 2.350 46 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 46 D C 1.175 177.270 176.300 -0.341 0.000 0.968 46 D CA 0.605 54.223 54.000 -0.636 0.000 0.894 46 D CB -0.970 39.469 40.800 -0.600 0.000 0.909 46 D HN 0.407 nan 8.370 nan 0.000 0.520 47 C N 0.687 119.800 119.300 -0.312 0.000 2.693 47 C HA 0.243 4.703 4.460 -0.000 0.000 0.286 47 C C 2.589 177.365 174.990 -0.355 0.000 1.277 47 C CA -0.162 58.598 59.018 -0.430 0.000 1.705 47 C CB -1.345 25.943 27.740 -0.753 0.000 1.879 47 C HN 0.381 nan 8.230 nan 0.000 0.607 48 S N 2.125 117.700 115.700 -0.209 0.000 2.400 48 S HA -0.255 4.215 4.470 -0.000 0.000 0.234 48 S C 1.465 175.965 174.600 -0.166 0.000 1.049 48 S CA 2.299 60.430 58.200 -0.114 0.000 1.039 48 S CB -0.273 62.892 63.200 -0.058 0.000 0.856 48 S HN 0.628 nan 8.310 nan 0.000 0.465 49 D N -0.133 120.082 120.400 -0.308 0.000 2.194 49 D HA -0.000 4.640 4.640 -0.000 0.000 0.204 49 D C 1.558 177.734 176.300 -0.208 0.000 0.964 49 D CA 1.000 54.824 54.000 -0.293 0.000 0.846 49 D CB -0.336 40.230 40.800 -0.390 0.000 0.962 49 D HN 0.617 nan 8.370 nan 0.000 0.490 50 H N -0.945 118.050 119.070 -0.126 0.000 2.553 50 H HA 0.275 4.831 4.556 0.000 0.000 0.265 50 H C 0.477 175.747 175.328 -0.097 0.000 0.964 50 H CA 0.026 56.016 56.048 -0.097 0.000 1.156 50 H CB 0.628 30.349 29.762 -0.069 0.000 1.411 50 H HN -0.050 nan 8.280 nan 0.000 0.558 51 V N -0.121 119.745 119.914 -0.080 0.000 3.049 51 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 51 V C -1.130 174.837 176.094 -0.211 0.000 1.148 51 V CA -0.682 61.525 62.300 -0.154 0.000 0.990 51 V CB 2.816 34.511 31.823 -0.215 0.000 1.039 51 V HN 0.173 nan 8.190 nan 0.000 0.430 52 S N 4.253 119.777 115.700 -0.292 0.000 2.614 52 S HA 0.757 5.227 4.470 -0.000 0.000 0.288 52 S C -1.565 172.876 174.600 -0.265 0.000 1.137 52 S CA -0.375 57.728 58.200 -0.161 0.000 0.992 52 S CB 0.989 64.185 63.200 -0.006 0.000 1.026 52 S HN 0.539 nan 8.310 nan 0.000 0.486 53 F N 4.620 124.656 119.950 0.142 0.000 2.388 53 F HA 0.539 5.066 4.527 -0.001 0.000 0.358 53 F C 0.297 176.251 175.800 0.258 0.000 1.122 53 F CA -0.720 57.302 58.000 0.037 0.000 1.056 53 F CB 1.031 39.894 39.000 -0.228 0.000 1.155 53 F HN 0.370 nan 8.300 nan 0.000 0.461 54 I N 3.361 124.237 120.570 0.509 0.000 2.315 54 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 54 I C 0.505 176.991 176.117 0.614 0.000 1.006 54 I CA -0.632 60.968 61.300 0.500 0.000 1.265 54 I CB 1.242 39.468 38.000 0.376 0.000 1.387 54 I HN 0.648 nan 8.210 nan 0.000 0.475 55 S N 6.612 122.585 115.700 0.455 0.000 2.569 55 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 55 S C -1.843 172.884 174.600 0.212 0.000 1.353 55 S CA -0.799 57.568 58.200 0.278 0.000 1.023 55 S CB 0.688 64.021 63.200 0.222 0.000 0.876 55 S HN 0.403 nan 8.310 nan 0.000 0.540 56 P HA -0.087 nan 4.420 nan 0.000 0.215 56 P C 1.111 178.549 177.300 0.229 0.000 1.153 56 P CA 1.402 64.612 63.100 0.184 0.000 0.853 56 P CB -0.029 31.748 31.700 0.129 0.000 0.788 57 E N -0.848 119.466 120.200 0.189 0.000 2.077 57 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 57 E C 1.997 178.714 176.600 0.195 0.000 0.989 57 E CA 0.979 57.482 56.400 0.172 0.000 0.800 57 E CB -1.202 28.584 29.700 0.144 0.000 0.746 57 E HN 0.033 nan 8.360 nan 0.000 0.452 58 V N 0.759 120.810 119.914 0.229 0.000 2.453 58 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 58 V C 2.069 178.348 176.094 0.309 0.000 1.048 58 V CA 2.026 64.496 62.300 0.283 0.000 1.049 58 V CB -0.608 31.424 31.823 0.349 0.000 0.672 58 V HN 0.350 nan 8.190 nan 0.000 0.457 59 T N -0.488 114.233 114.554 0.278 0.000 2.708 59 T HA -0.288 4.062 4.350 -0.000 0.000 0.266 59 T C 1.926 176.748 174.700 0.203 0.000 1.037 59 T CA 1.953 64.208 62.100 0.257 0.000 1.146 59 T CB -0.240 68.798 68.868 0.283 0.000 0.865 59 T HN 0.433 nan 8.240 nan 0.000 0.435 60 Q N 0.408 120.324 119.800 0.193 0.000 2.135 60 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 60 Q C 1.869 177.931 176.000 0.103 0.000 0.981 60 Q CA 1.505 57.386 55.803 0.130 0.000 0.856 60 Q CB -0.643 28.166 28.738 0.118 0.000 0.902 60 Q HN 0.580 nan 8.270 nan 0.000 0.425 61 F N -0.060 119.884 119.950 -0.009 0.000 2.134 61 F HA -0.195 4.332 4.527 0.000 0.000 0.299 61 F C 1.496 177.251 175.800 -0.075 0.000 1.097 61 F CA 1.152 59.099 58.000 -0.089 0.000 1.264 61 F CB -0.165 38.709 39.000 -0.211 0.000 1.001 61 F HN 0.110 nan 8.300 nan 0.000 0.479 62 I N 0.904 121.479 120.570 0.008 0.000 2.127 62 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 62 I C 2.479 178.513 176.117 -0.138 0.000 1.075 62 I CA 1.637 62.892 61.300 -0.075 0.000 1.334 62 I CB -1.545 36.505 38.000 0.084 0.000 1.040 62 I HN 0.229 nan 8.210 nan 0.000 0.405 63 K N 0.349 120.719 120.400 -0.050 0.000 2.026 63 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 63 K C 2.339 178.886 176.600 -0.088 0.000 1.048 63 K CA 1.931 58.193 56.287 -0.042 0.000 0.929 63 K CB 0.049 32.565 32.500 0.027 0.000 0.713 63 K HN 0.347 nan 8.250 nan 0.000 0.439 64 C N 0.092 119.322 119.300 -0.116 0.000 2.492 64 C HA 0.049 4.509 4.460 -0.000 0.000 0.279 64 C C 1.286 176.155 174.990 -0.201 0.000 1.335 64 C CA 0.164 59.106 59.018 -0.125 0.000 1.734 64 C CB -0.238 27.451 27.740 -0.086 0.000 2.027 64 C HN 0.370 nan 8.230 nan 0.000 0.496 65 T N 1.508 115.836 114.554 -0.377 0.000 3.455 65 T HA 0.056 4.406 4.350 -0.000 0.000 0.286 65 T C 0.754 175.260 174.700 -0.323 0.000 1.157 65 T CA 0.488 62.319 62.100 -0.450 0.000 1.090 65 T CB 0.121 68.412 68.868 -0.961 0.000 1.112 65 T HN 0.358 nan 8.240 nan 0.000 0.779 66 S N 3.813 119.401 115.700 -0.186 0.000 2.677 66 S HA 0.168 4.638 4.470 -0.000 0.000 0.246 66 S C 0.714 175.261 174.600 -0.088 0.000 1.005 66 S CA -0.680 57.450 58.200 -0.118 0.000 1.062 66 S CB -0.360 62.789 63.200 -0.086 0.000 0.778 66 S HN 0.530 nan 8.310 nan 0.000 0.461 71 I N 1.818 122.567 120.570 0.297 0.000 2.076 71 I HA -0.282 3.888 4.170 -0.000 0.000 0.237 71 I C 2.196 178.507 176.117 0.323 0.000 1.059 71 I CA 2.040 63.527 61.300 0.312 0.000 1.317 71 I CB -0.228 37.851 38.000 0.131 0.000 1.037 71 I HN 0.206 nan 8.210 nan 0.000 0.398 72 A N 0.870 123.995 122.820 0.508 0.000 1.882 72 A HA -0.383 3.937 4.320 -0.000 0.000 0.220 72 A C 2.483 180.307 177.584 0.399 0.000 1.253 72 A CA 2.841 55.300 52.037 0.703 0.000 0.664 72 A CB -1.184 18.060 19.000 0.406 0.000 0.838 72 A HN 0.694 nan 8.150 nan 0.000 0.460 73 M N -2.414 117.349 119.600 0.272 0.000 2.202 73 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 73 M C 1.902 178.292 176.300 0.150 0.000 1.063 73 M CA 2.030 57.440 55.300 0.183 0.000 1.097 73 M CB -0.188 32.504 32.600 0.153 0.000 1.382 73 M HN 0.517 nan 8.290 nan 0.000 0.413 74 F N 0.490 120.485 119.950 0.075 0.000 2.098 74 F HA -0.101 4.426 4.527 0.001 0.000 0.294 74 F C 1.631 177.429 175.800 -0.003 0.000 1.107 74 F CA 1.606 59.602 58.000 -0.007 0.000 1.234 74 F CB -0.142 38.814 39.000 -0.074 0.000 1.002 74 F HN 0.022 nan 8.300 nan 0.000 0.472 75 L N -0.208 121.024 121.223 0.015 0.000 2.341 75 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 75 L C 2.190 179.094 176.870 0.056 0.000 1.115 75 L CA 0.822 55.634 54.840 -0.046 0.000 0.820 75 L CB -0.631 41.326 42.059 -0.170 0.000 0.944 75 L HN 0.136 nan 8.230 nan 0.000 0.452 76 E N 1.391 121.683 120.200 0.152 0.000 2.113 76 E HA -0.250 4.100 4.350 -0.000 0.000 0.210 76 E C -0.595 176.037 176.600 0.054 0.000 1.040 76 E CA 2.142 58.627 56.400 0.142 0.000 0.847 76 E CB -1.097 28.673 29.700 0.115 0.000 0.755 76 E HN 0.259 nan 8.360 nan 0.000 0.459 77 P HA -0.135 nan 4.420 nan 0.000 0.220 77 P C 0.973 178.263 177.300 -0.016 0.000 1.144 77 P CA 1.126 64.205 63.100 -0.035 0.000 0.800 77 P CB -0.032 31.609 31.700 -0.097 0.000 0.772 78 L N -1.703 119.516 121.223 -0.006 0.000 2.270 78 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 78 L C 0.631 177.529 176.870 0.047 0.000 1.104 78 L CA 0.561 55.414 54.840 0.022 0.000 0.804 78 L CB -1.023 41.054 42.059 0.031 0.000 0.937 78 L HN 0.029 nan 8.230 nan 0.000 0.450 79 D N 0.063 120.502 120.400 0.065 0.000 2.689 79 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 79 D C 0.975 177.321 176.300 0.075 0.000 1.148 79 D CA 0.323 54.363 54.000 0.067 0.000 0.656 79 D CB -0.942 39.882 40.800 0.040 0.000 1.050 79 D HN 0.217 nan 8.370 nan 0.000 0.426 80 L N -0.685 120.602 121.223 0.107 0.000 2.191 80 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 80 L C -0.457 176.469 176.870 0.093 0.000 1.103 80 L CA 1.012 55.914 54.840 0.103 0.000 0.769 80 L CB -1.143 40.992 42.059 0.127 0.000 0.908 80 L HN 0.254 nan 8.230 nan 0.000 0.438 81 P HA -0.126 nan 4.420 nan 0.000 0.221 81 P C 0.812 178.148 177.300 0.061 0.000 1.145 81 P CA 1.185 64.323 63.100 0.064 0.000 0.795 81 P CB 0.001 31.726 31.700 0.041 0.000 0.775 82 N N -1.303 117.431 118.700 0.057 0.000 2.270 82 N HA 0.032 4.772 4.740 -0.000 0.000 0.198 82 N C 0.105 175.649 175.510 0.057 0.000 1.117 82 N CA 0.396 53.475 53.050 0.049 0.000 0.845 82 N CB 0.240 38.749 38.487 0.036 0.000 0.980 82 N HN 0.139 nan 8.380 nan 0.000 0.486 83 K N 1.156 121.596 120.400 0.067 0.000 2.201 83 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 83 K C 1.258 177.895 176.600 0.061 0.000 1.027 83 K CA -0.244 56.079 56.287 0.059 0.000 0.909 83 K CB 1.681 34.210 32.500 0.048 0.000 1.062 83 K HN 0.271 nan 8.250 nan 0.000 0.465 84 R N 0.037 120.548 120.500 0.018 0.000 2.334 84 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 84 R C -0.159 176.014 176.300 -0.212 0.000 0.905 84 R CA -0.153 55.896 56.100 -0.084 0.000 1.064 84 R CB 0.343 30.576 30.300 -0.111 0.000 1.046 84 R HN 0.111 nan 8.270 nan 0.000 0.508 85 V N 1.248 121.077 119.914 -0.142 0.000 2.697 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.300 85 V C -1.105 174.845 176.094 -0.241 0.000 1.115 85 V CA -0.857 61.284 62.300 -0.264 0.000 0.912 85 V CB 2.304 34.017 31.823 -0.183 0.000 1.024 85 V HN -0.049 nan 8.190 nan 0.000 0.431 86 V N 5.006 124.760 119.914 -0.266 0.000 2.638 86 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 86 V C -0.981 174.954 176.094 -0.265 0.000 1.052 86 V CA -0.585 61.622 62.300 -0.155 0.000 0.885 86 V CB 2.017 33.899 31.823 0.099 0.000 0.999 86 V HN 0.678 nan 8.190 nan 0.000 0.424 87 F N 4.821 124.768 119.950 -0.005 0.000 2.458 87 F HA 0.782 5.308 4.527 -0.001 0.000 0.336 87 F C -0.288 175.678 175.800 0.278 0.000 1.114 87 F CA -0.623 57.436 58.000 0.098 0.000 0.987 87 F CB 1.781 40.730 39.000 -0.083 0.000 1.130 87 F HN 0.213 nan 8.300 nan 0.000 0.458 88 L N 3.064 124.633 121.223 0.576 0.000 2.410 88 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 88 L C -0.425 176.788 176.870 0.570 0.000 0.983 88 L CA -0.794 54.381 54.840 0.559 0.000 0.822 88 L CB 2.108 44.421 42.059 0.423 0.000 1.285 88 L HN 0.668 nan 8.230 nan 0.000 0.409 89 A N 4.410 127.529 122.820 0.498 0.000 2.391 89 A HA 0.606 4.926 4.320 -0.000 0.000 0.316 89 A C -0.164 177.658 177.584 0.396 0.000 1.381 89 A CA -0.394 51.836 52.037 0.323 0.000 0.998 89 A CB -0.327 18.625 19.000 -0.079 0.000 1.147 89 A HN 0.478 nan 8.150 nan 0.000 0.545 90 I N 3.049 123.874 120.570 0.425 0.000 2.416 90 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 90 I C 0.404 176.714 176.117 0.322 0.000 1.051 90 I CA 0.078 61.599 61.300 0.368 0.000 1.375 90 I CB 0.395 38.622 38.000 0.378 0.000 1.407 90 I HN 0.661 nan 8.210 nan 0.000 0.516 91 N N 5.348 124.111 118.700 0.105 0.000 2.319 91 N HA 0.155 4.895 4.740 -0.000 0.000 0.305 91 N C 0.207 175.499 175.510 -0.365 0.000 1.103 91 N CA -0.353 52.534 53.050 -0.273 0.000 0.815 91 N CB 2.377 40.597 38.487 -0.445 0.000 1.288 91 N HN 0.538 nan 8.380 nan 0.000 0.493 92 D N 0.633 120.709 120.400 -0.540 0.000 2.340 92 D HA -0.078 4.561 4.640 -0.000 0.000 0.220 92 D C 0.119 176.070 176.300 -0.582 0.000 1.039 92 D CA -0.014 53.392 54.000 -0.990 0.000 0.866 92 D CB -0.296 40.135 40.800 -0.615 0.000 0.913 92 D HN 0.301 nan 8.370 nan 0.000 0.523 93 N N 0.765 119.264 118.700 -0.335 0.000 2.434 93 N HA -0.039 4.701 4.740 -0.000 0.000 0.268 93 N C -0.069 175.392 175.510 -0.081 0.000 1.256 93 N CA 0.207 53.157 53.050 -0.168 0.000 0.914 93 N CB 0.730 39.130 38.487 -0.146 0.000 1.088 93 N HN -0.152 nan 8.380 nan 0.000 0.478 94 S N 2.149 117.842 115.700 -0.013 0.000 2.572 94 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 94 S C 0.300 174.905 174.600 0.008 0.000 0.963 94 S CA -0.558 57.661 58.200 0.033 0.000 0.939 94 S CB -0.163 63.085 63.200 0.080 0.000 0.804 94 S HN 0.595 nan 8.310 nan 0.000 0.480 95 N N 1.108 119.804 118.700 -0.007 0.000 2.459 95 N HA 0.210 4.950 4.740 -0.000 0.000 0.288 95 N C 0.546 176.052 175.510 -0.008 0.000 1.186 95 N CA -0.347 52.699 53.050 -0.007 0.000 0.917 95 N CB 1.233 39.716 38.487 -0.007 0.000 1.219 95 N HN -0.034 nan 8.380 nan 0.000 0.525 96 Q N 0.670 120.468 119.800 -0.004 0.000 2.245 96 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 96 Q C -0.092 175.909 176.000 0.002 0.000 0.955 96 Q CA 0.371 56.174 55.803 0.001 0.000 0.870 96 Q CB -0.097 28.642 28.738 0.002 0.000 0.945 96 Q HN 0.676 nan 8.270 nan 0.000 0.461 97 A N 0.753 123.572 122.820 -0.002 0.000 2.448 97 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 97 A C 0.060 177.641 177.584 -0.004 0.000 1.080 97 A CA 0.399 52.435 52.037 -0.002 0.000 0.779 97 A CB 0.042 19.040 19.000 -0.003 0.000 1.026 97 A HN 0.352 nan 8.150 nan 0.000 0.499 98 A N 0.387 123.206 122.820 -0.002 0.000 2.483 98 A HA 0.565 4.885 4.320 -0.000 0.000 0.238 98 A C 1.013 178.592 177.584 -0.008 0.000 1.070 98 A CA 0.890 52.924 52.037 -0.004 0.000 0.770 98 A CB -0.307 18.693 19.000 -0.001 0.000 1.008 98 A HN 2.629 nan 8.150 nan 0.000 0.497 99 G N -0.553 108.238 108.800 -0.015 0.000 2.441 99 G HA2 0.699 4.659 3.960 -0.000 0.000 0.222 99 G HA3 0.699 4.659 3.960 -0.000 0.000 0.222 99 G C 0.086 174.950 174.900 -0.059 0.000 1.254 99 G CA 0.519 45.610 45.100 -0.015 0.000 0.959 99 G HN 2.827 nan 8.290 nan 0.000 0.474 100 G N -2.843 105.912 108.800 -0.074 0.000 2.528 100 G HA2 0.470 4.430 3.960 -0.000 0.000 0.681 100 G HA3 0.470 4.430 3.960 -0.000 0.000 0.681 100 G C -0.014 174.827 174.900 -0.098 0.000 1.340 100 G CA 0.636 45.616 45.100 -0.200 0.000 0.855 100 G HN 1.498 nan 8.290 nan 0.000 0.649 101 T N -0.576 113.856 114.554 -0.204 0.000 2.989 101 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 101 T C 0.166 174.636 174.700 -0.383 0.000 0.981 101 T CA 1.245 63.258 62.100 -0.145 0.000 0.980 101 T CB 0.125 68.979 68.868 -0.024 0.000 1.133 101 T HN 0.884 nan 8.240 nan 0.000 0.489 102 H N -1.094 117.676 119.070 -0.500 0.000 2.894 102 H HA 0.488 5.044 4.556 0.000 0.000 0.367 102 H C -1.991 173.094 175.328 -0.404 0.000 1.144 102 H CA -1.243 54.546 56.048 -0.431 0.000 1.180 102 H CB 1.128 30.751 29.762 -0.232 0.000 1.758 102 H HN 0.163 nan 8.280 nan 0.000 0.541 103 W N 2.777 123.672 121.300 -0.675 0.000 2.551 103 W HA 0.639 5.299 4.660 0.000 0.000 0.330 103 W C -0.103 176.183 176.519 -0.387 0.000 1.063 103 W CA -0.611 56.499 57.345 -0.392 0.000 1.222 103 W CB 2.060 31.355 29.460 -0.274 0.000 1.349 103 W HN 0.438 nan 8.180 nan 0.000 0.536 104 S N 1.999 117.851 115.700 0.255 0.000 2.579 104 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 104 S C -2.004 172.810 174.600 0.358 0.000 1.141 104 S CA -0.726 57.632 58.200 0.263 0.000 0.843 104 S CB 1.034 64.501 63.200 0.445 0.000 1.122 104 S HN 0.369 nan 8.310 nan 0.000 0.468 105 L N 4.125 125.556 121.223 0.347 0.000 2.287 105 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 105 L C -1.186 176.029 176.870 0.575 0.000 1.022 105 L CA -0.336 54.770 54.840 0.443 0.000 0.814 105 L CB 1.070 43.356 42.059 0.378 0.000 1.217 105 L HN 0.688 nan 8.230 nan 0.000 0.420 106 L N 6.152 127.720 121.223 0.576 0.000 2.295 106 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 106 L C -1.233 175.938 176.870 0.502 0.000 1.035 106 L CA -0.700 54.474 54.840 0.557 0.000 0.806 106 L CB 1.813 44.148 42.059 0.460 0.000 1.214 106 L HN 0.448 nan 8.230 nan 0.000 0.426 107 V N 4.905 125.104 119.914 0.474 0.000 2.443 107 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 107 V C -0.977 175.249 176.094 0.221 0.000 1.021 107 V CA -0.673 61.788 62.300 0.268 0.000 0.848 107 V CB 1.552 33.535 31.823 0.266 0.000 0.998 107 V HN 0.558 nan 8.190 nan 0.000 0.424 108 Y N 6.246 126.481 120.300 -0.107 0.000 2.341 108 Y HA 0.698 5.248 4.550 -0.000 0.000 0.340 108 Y C -0.937 174.785 175.900 -0.298 0.000 0.997 108 Y CA -1.174 56.696 58.100 -0.383 0.000 1.149 108 Y CB 1.341 39.470 38.460 -0.552 0.000 1.171 108 Y HN 0.487 nan 8.280 nan 0.000 0.494 109 L N 7.018 127.631 121.223 -1.016 0.000 2.337 109 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 109 L C 1.157 177.421 176.870 -1.010 0.000 1.018 109 L CA 0.065 54.401 54.840 -0.840 0.000 0.876 109 L CB 1.150 42.974 42.059 -0.392 0.000 1.236 109 L HN 0.826 nan 8.230 nan 0.000 0.436 110 Q N 1.160 120.313 119.800 -1.078 0.000 2.152 110 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 110 Q C 1.270 177.091 176.000 -0.299 0.000 0.985 110 Q CA 1.969 57.459 55.803 -0.522 0.000 0.863 110 Q CB 0.316 28.943 28.738 -0.185 0.000 0.904 110 Q HN 0.751 nan 8.270 nan 0.000 0.422 111 D N 0.547 120.750 120.400 -0.328 0.000 2.137 111 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 111 D C 1.105 177.295 176.300 -0.183 0.000 0.998 111 D CA 1.574 55.425 54.000 -0.247 0.000 0.839 111 D CB 0.078 40.684 40.800 -0.323 0.000 0.962 111 D HN 0.266 nan 8.370 nan 0.000 0.446 112 K N 0.126 120.416 120.400 -0.183 0.000 2.444 112 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 112 K C 0.318 176.884 176.600 -0.057 0.000 1.024 112 K CA -0.156 56.091 56.287 -0.067 0.000 1.077 112 K CB -0.015 32.522 32.500 0.062 0.000 0.833 112 K HN 0.068 nan 8.250 nan 0.000 0.517 113 N N 1.759 120.381 118.700 -0.129 0.000 2.650 113 N HA -0.211 4.529 4.740 -0.000 0.000 0.272 113 N C -1.653 173.839 175.510 -0.031 0.000 1.058 113 N CA 0.920 53.939 53.050 -0.053 0.000 0.765 113 N CB -0.796 37.695 38.487 0.007 0.000 0.902 113 N HN 0.260 nan 8.380 nan 0.000 0.551 114 S N 0.331 115.954 115.700 -0.129 0.000 2.586 114 S HA 0.591 5.061 4.470 -0.000 0.000 0.277 114 S C -1.244 173.138 174.600 -0.363 0.000 1.131 114 S CA -0.870 57.215 58.200 -0.191 0.000 0.848 114 S CB 0.213 63.228 63.200 -0.308 0.000 1.091 114 S HN 0.174 nan 8.310 nan 0.000 0.453 115 F N 2.184 121.938 119.950 -0.327 0.000 2.377 115 F HA 0.730 5.257 4.527 0.000 0.000 0.328 115 F C -0.235 175.062 175.800 -0.838 0.000 1.094 115 F CA -0.369 57.444 58.000 -0.311 0.000 1.093 115 F CB 1.194 40.075 39.000 -0.198 0.000 1.214 115 F HN 0.475 nan 8.300 nan 0.000 0.518 116 F N 1.010 120.977 119.950 0.028 0.000 2.539 116 F HA 0.261 4.787 4.527 -0.000 0.000 0.318 116 F C -0.291 175.555 175.800 0.077 0.000 1.135 116 F CA -0.794 57.177 58.000 -0.048 0.000 0.915 116 F CB 1.322 40.370 39.000 0.081 0.000 1.176 116 F HN 0.405 nan 8.300 nan 0.000 0.440 117 H N 3.901 122.912 119.070 -0.097 0.000 2.541 117 H HA 0.337 4.893 4.556 -0.000 0.000 0.316 117 H C -1.543 173.812 175.328 0.045 0.000 1.043 117 H CA -0.684 55.397 56.048 0.056 0.000 1.232 117 H CB 0.886 30.649 29.762 0.001 0.000 1.406 117 H HN 0.577 nan 8.280 nan 0.000 0.469 118 Y N 3.683 123.960 120.300 -0.039 0.000 2.417 118 Y HA 0.129 4.680 4.550 0.000 0.000 0.336 118 Y C 0.091 175.868 175.900 -0.204 0.000 0.961 118 Y CA -0.781 57.282 58.100 -0.062 0.000 1.215 118 Y CB 0.894 39.399 38.460 0.076 0.000 1.120 118 Y HN 0.601 nan 8.280 nan 0.000 0.499 119 D N 1.372 121.690 120.400 -0.136 0.000 2.425 119 D HA 0.119 4.759 4.640 -0.000 0.000 0.240 119 D C 0.696 177.013 176.300 0.028 0.000 1.080 119 D CA -0.203 53.760 54.000 -0.062 0.000 0.836 119 D CB 1.526 42.273 40.800 -0.087 0.000 1.125 119 D HN 0.528 nan 8.370 nan 0.000 0.525 120 S N 2.750 118.476 115.700 0.043 0.000 2.595 120 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 120 S C 0.651 175.215 174.600 -0.059 0.000 0.974 120 S CA 0.466 58.569 58.200 -0.161 0.000 0.942 120 S CB -0.280 62.634 63.200 -0.477 0.000 0.766 120 S HN 0.590 nan 8.310 nan 0.000 0.536 121 H N 1.795 120.873 119.070 0.014 0.000 2.974 121 H HA 0.374 4.930 4.556 -0.000 0.000 0.285 121 H C -0.184 175.109 175.328 -0.060 0.000 1.227 121 H CA -0.106 55.901 56.048 -0.069 0.000 1.569 121 H CB 0.508 30.147 29.762 -0.205 0.000 1.648 121 H HN 0.263 nan 8.280 nan 0.000 0.521 122 S N 4.540 120.103 115.700 -0.228 0.000 3.843 122 S HA -0.323 4.147 4.470 -0.000 0.000 0.153 122 S C 0.650 175.258 174.600 0.013 0.000 0.375 122 S CA 1.104 59.234 58.200 -0.117 0.000 1.383 122 S CB -0.816 62.270 63.200 -0.190 0.000 1.467 122 S HN 1.055 nan 8.310 nan 0.000 0.283 123 R N 0.344 120.894 120.500 0.084 0.000 3.946 123 R HA -0.224 4.116 4.340 -0.000 0.000 0.329 123 R C 1.402 177.803 176.300 0.169 0.000 1.209 123 R CA 1.010 57.203 56.100 0.154 0.000 0.909 123 R CB -2.777 27.586 30.300 0.105 0.000 1.355 123 R HN 0.745 nan 8.270 nan 0.000 0.539 124 S N 0.576 116.374 115.700 0.163 0.000 2.382 124 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 124 S C 1.236 175.980 174.600 0.241 0.000 1.027 124 S CA 1.464 59.736 58.200 0.119 0.000 0.991 124 S CB -0.081 63.056 63.200 -0.105 0.000 0.823 124 S HN 0.380 nan 8.310 nan 0.000 0.469 125 N N 0.476 119.413 118.700 0.394 0.000 2.270 125 N HA 0.233 4.973 4.740 -0.000 0.000 0.198 125 N C 1.368 177.113 175.510 0.392 0.000 1.117 125 N CA 0.058 53.413 53.050 0.509 0.000 0.845 125 N CB -0.067 38.756 38.487 0.560 0.000 0.980 125 N HN 0.197 nan 8.380 nan 0.000 0.486 126 S N -0.228 115.657 115.700 0.307 0.000 2.381 126 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 126 S C 1.807 176.352 174.600 -0.090 0.000 1.052 126 S CA 1.597 59.878 58.200 0.136 0.000 1.068 126 S CB -0.163 63.111 63.200 0.122 0.000 0.918 126 S HN 0.112 nan 8.310 nan 0.000 0.448 127 V N 2.267 122.094 119.914 -0.146 0.000 2.270 127 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 127 V C 2.359 178.265 176.094 -0.314 0.000 1.043 127 V CA 2.075 64.195 62.300 -0.300 0.000 1.014 127 V CB -1.075 30.510 31.823 -0.397 0.000 0.645 127 V HN 0.618 nan 8.190 nan 0.000 0.447 128 H N 0.628 119.663 119.070 -0.058 0.000 2.352 128 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 128 H C 2.410 177.704 175.328 -0.058 0.000 1.097 128 H CA 1.796 57.821 56.048 -0.039 0.000 1.311 128 H CB -0.437 29.335 29.762 0.018 0.000 1.377 128 H HN 0.485 nan 8.280 nan 0.000 0.504 129 A N 1.479 124.306 122.820 0.012 0.000 1.930 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 129 A C 2.398 179.960 177.584 -0.036 0.000 1.175 129 A CA 1.387 53.390 52.037 -0.057 0.000 0.627 129 A CB -0.242 18.426 19.000 -0.554 0.000 0.815 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 K N -0.848 119.375 120.400 -0.296 0.000 2.031 130 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 130 K C 2.385 178.795 176.600 -0.318 0.000 1.049 130 K CA 1.349 57.294 56.287 -0.571 0.000 0.939 130 K CB -0.186 31.852 32.500 -0.769 0.000 0.717 130 K HN 0.612 nan 8.250 nan 0.000 0.438 131 Q N 0.789 120.453 119.800 -0.226 0.000 2.062 131 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 131 Q C 2.028 177.955 176.000 -0.122 0.000 0.996 131 Q CA 2.002 57.713 55.803 -0.154 0.000 0.859 131 Q CB -0.052 28.621 28.738 -0.109 0.000 0.920 131 Q HN 0.111 nan 8.270 nan 0.000 0.415 132 V N 0.704 120.568 119.914 -0.083 0.000 2.332 132 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 132 V C 2.306 178.310 176.094 -0.150 0.000 1.055 132 V CA 1.841 64.108 62.300 -0.055 0.000 1.038 132 V CB -1.167 30.675 31.823 0.031 0.000 0.651 132 V HN 0.529 nan 8.190 nan 0.000 0.450 133 A N -0.048 122.575 122.820 -0.329 0.000 1.858 133 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 133 A C 2.162 179.519 177.584 -0.379 0.000 1.190 133 A CA 1.993 53.556 52.037 -0.791 0.000 0.617 133 A CB -0.589 17.820 19.000 -0.985 0.000 0.827 133 A HN 0.621 nan 8.150 nan 0.000 0.443 134 E N 0.012 120.069 120.200 -0.239 0.000 2.085 134 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 134 E C 1.619 178.184 176.600 -0.058 0.000 0.994 134 E CA 1.473 57.801 56.400 -0.120 0.000 0.801 134 E CB -0.193 29.430 29.700 -0.128 0.000 0.743 134 E HN 0.583 nan 8.360 nan 0.000 0.453 135 K N 0.051 120.412 120.400 -0.066 0.000 2.525 135 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 135 K C 1.007 177.623 176.600 0.027 0.000 1.029 135 K CA 0.187 56.460 56.287 -0.024 0.000 1.029 135 K CB 0.368 32.838 32.500 -0.050 0.000 0.814 135 K HN 0.019 nan 8.250 nan 0.000 0.503 136 L N -0.040 121.209 121.223 0.044 0.000 2.878 136 L HA 0.107 4.447 4.340 -0.000 0.000 0.253 136 L C 1.323 178.290 176.870 0.162 0.000 1.135 136 L CA 0.622 55.537 54.840 0.126 0.000 0.943 136 L CB 0.537 42.691 42.059 0.160 0.000 1.307 136 L HN 0.014 nan 8.230 nan 0.000 0.545 137 E N -0.318 119.962 120.200 0.133 0.000 2.482 137 E HA -0.041 4.309 4.350 -0.000 0.000 0.200 137 E C 1.243 177.900 176.600 0.094 0.000 1.147 137 E CA 0.680 57.162 56.400 0.136 0.000 0.912 137 E CB 0.318 30.087 29.700 0.115 0.000 0.938 137 E HN 0.566 nan 8.360 nan 0.000 0.519 138 A N -0.038 122.858 122.820 0.126 0.000 2.121 138 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 138 A C 1.283 178.936 177.584 0.115 0.000 1.861 138 A CA -0.237 51.870 52.037 0.118 0.000 0.850 138 A CB -0.621 18.483 19.000 0.175 0.000 1.346 138 A HN 0.308 nan 8.150 nan 0.000 0.597 139 F N 0.287 120.249 119.950 0.020 0.000 2.346 139 F HA 0.028 4.555 4.527 -0.000 0.000 0.301 139 F C 0.763 176.556 175.800 -0.012 0.000 1.070 139 F CA 1.262 59.274 58.000 0.021 0.000 1.407 139 F CB -0.322 38.708 39.000 0.050 0.000 1.072 139 F HN 0.333 nan 8.300 nan 0.000 0.543 140 L N -3.876 117.404 121.223 0.095 0.000 2.669 140 L HA 0.930 5.270 4.340 -0.000 0.000 0.255 140 L C -0.228 176.585 176.870 -0.096 0.000 1.123 140 L CA -0.995 53.818 54.840 -0.044 0.000 0.941 140 L CB 1.257 43.206 42.059 -0.183 0.000 1.552 140 L HN -0.143 nan 8.230 nan 0.000 0.394 141 G N 0.361 109.074 108.800 -0.146 0.000 3.209 141 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 141 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 141 G C -0.597 174.325 174.900 0.036 0.000 1.065 141 G CA -0.634 44.441 45.100 -0.042 0.000 0.812 141 G HN 0.801 nan 8.290 nan 0.000 0.573 142 R N 0.817 121.362 120.500 0.075 0.000 2.598 142 R HA -0.005 4.335 4.340 -0.000 0.000 0.266 142 R C 0.796 177.114 176.300 0.031 0.000 0.977 142 R CA 0.619 56.749 56.100 0.050 0.000 1.097 142 R CB 0.257 30.586 30.300 0.048 0.000 0.911 142 R HN 0.591 nan 8.270 nan 0.000 0.419 143 K N 0.560 120.971 120.400 0.019 0.000 2.248 143 K HA 0.193 4.513 4.320 -0.000 0.000 0.281 143 K C 0.730 177.337 176.600 0.011 0.000 1.054 143 K CA 0.523 56.817 56.287 0.011 0.000 0.903 143 K CB 1.254 33.756 32.500 0.003 0.000 1.077 143 K HN 0.841 nan 8.250 nan 0.000 0.474 144 G N 2.684 111.491 108.800 0.012 0.000 2.147 144 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 144 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 144 G C -0.176 174.733 174.900 0.014 0.000 1.005 144 G CA 0.132 45.239 45.100 0.011 0.000 0.713 144 G HN 0.641 nan 8.290 nan 0.000 0.515 145 D N -0.850 119.563 120.400 0.022 0.000 2.666 145 D HA 0.527 5.166 4.640 -0.000 0.000 0.252 145 D C 0.120 176.440 176.300 0.033 0.000 1.143 145 D CA -0.539 53.476 54.000 0.025 0.000 1.096 145 D CB 0.829 41.646 40.800 0.028 0.000 1.260 145 D HN 0.175 nan 8.370 nan 0.000 0.633 146 K N 1.064 121.487 120.400 0.037 0.000 2.307 146 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 146 K C -1.066 175.574 176.600 0.067 0.000 0.973 146 K CA -0.451 55.863 56.287 0.045 0.000 0.846 146 K CB 0.698 33.219 32.500 0.034 0.000 1.100 146 K HN 0.281 nan 8.250 nan 0.000 0.438 147 L N 4.558 125.839 121.223 0.096 0.000 2.288 147 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 147 L C -0.003 176.968 176.870 0.168 0.000 1.072 147 L CA -0.456 54.478 54.840 0.156 0.000 0.862 147 L CB 0.968 43.162 42.059 0.224 0.000 1.245 147 L HN 0.802 nan 8.230 nan 0.000 0.432 148 A N 4.283 127.169 122.820 0.111 0.000 2.351 148 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 148 A C -0.968 176.698 177.584 0.137 0.000 1.087 148 A CA -0.196 51.893 52.037 0.087 0.000 0.798 148 A CB 0.505 19.506 19.000 0.001 0.000 1.033 148 A HN 0.603 nan 8.150 nan 0.000 0.488 149 F N 2.193 122.124 119.950 -0.031 0.000 2.507 149 F HA 0.541 5.068 4.527 0.000 0.000 0.328 149 F C -0.474 175.264 175.800 -0.104 0.000 1.136 149 F CA -0.754 57.222 58.000 -0.040 0.000 0.930 149 F CB 1.864 40.836 39.000 -0.047 0.000 1.166 149 F HN 0.584 nan 8.300 nan 0.000 0.436 150 V N 5.274 124.923 119.914 -0.442 0.000 2.656 150 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 150 V C -1.056 174.934 176.094 -0.173 0.000 1.051 150 V CA -0.450 61.730 62.300 -0.199 0.000 0.893 150 V CB 1.920 33.619 31.823 -0.207 0.000 0.999 150 V HN 0.728 nan 8.190 nan 0.000 0.426 151 E N 4.145 124.372 120.200 0.045 0.000 2.052 151 E HA 0.322 4.672 4.350 -0.000 0.000 0.283 151 E C -0.404 176.182 176.600 -0.022 0.000 1.071 151 E CA -0.188 56.257 56.400 0.074 0.000 0.851 151 E CB 1.046 30.838 29.700 0.154 0.000 1.066 151 E HN 0.700 nan 8.360 nan 0.000 0.396 152 E N 1.713 121.818 120.200 -0.157 0.000 2.354 152 E HA 0.053 4.403 4.350 -0.000 0.000 0.269 152 E C 0.029 176.516 176.600 -0.188 0.000 1.036 152 E CA -0.542 55.708 56.400 -0.251 0.000 0.876 152 E CB 0.927 30.188 29.700 -0.733 0.000 1.009 152 E HN 0.132 nan 8.360 nan 0.000 0.416 153 K N 1.481 121.823 120.400 -0.097 0.000 2.419 153 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 153 K C -0.977 175.600 176.600 -0.037 0.000 1.056 153 K CA 0.045 56.302 56.287 -0.049 0.000 1.035 153 K CB 0.127 32.615 32.500 -0.020 0.000 0.921 153 K HN 0.485 nan 8.250 nan 0.000 0.472 154 A N 5.802 128.613 122.820 -0.016 0.000 2.384 154 A HA 0.633 4.953 4.320 -0.000 0.000 0.312 154 A C -2.580 175.035 177.584 0.051 0.000 1.113 154 A CA -2.015 50.071 52.037 0.082 0.000 0.779 154 A CB 0.739 19.820 19.000 0.135 0.000 1.307 154 A HN 0.658 nan 8.150 nan 0.000 0.436 155 P HA 0.198 nan 4.420 nan 0.000 0.261 155 P C -0.472 176.731 177.300 -0.162 0.000 1.173 155 P CA 0.721 63.861 63.100 0.067 0.000 0.760 155 P CB 0.455 32.326 31.700 0.285 0.000 0.783 156 A N 3.771 126.494 122.820 -0.161 0.000 2.274 156 A HA 0.342 4.662 4.320 -0.000 0.000 0.309 156 A C 0.316 177.704 177.584 -0.327 0.000 1.226 156 A CA -0.601 51.285 52.037 -0.251 0.000 0.853 156 A CB 0.212 19.126 19.000 -0.145 0.000 1.146 156 A HN 0.615 nan 8.150 nan 0.000 0.518 157 Q N 2.126 121.634 119.800 -0.486 0.000 2.352 157 Q HA 0.207 4.547 4.340 -0.000 0.000 0.260 157 Q C -0.344 175.629 176.000 -0.045 0.000 0.976 157 Q CA -0.043 55.588 55.803 -0.286 0.000 0.881 157 Q CB 0.736 29.358 28.738 -0.193 0.000 1.235 157 Q HN 0.763 nan 8.270 nan 0.000 0.419 158 Q N 1.370 121.191 119.800 0.035 0.000 2.219 158 Q HA 0.102 4.442 4.340 -0.000 0.000 0.209 158 Q C -0.773 175.223 176.000 -0.006 0.000 0.854 158 Q CA -0.009 55.809 55.803 0.024 0.000 0.960 158 Q CB 0.428 29.195 28.738 0.048 0.000 1.116 158 Q HN 0.773 nan 8.270 nan 0.000 0.500 159 N N -2.017 116.639 118.700 -0.074 0.000 2.831 159 N HA 0.127 4.867 4.740 -0.000 0.000 0.276 159 N C 0.145 175.564 175.510 -0.152 0.000 1.416 159 N CA -0.600 52.345 53.050 -0.174 0.000 0.799 159 N CB 0.586 38.765 38.487 -0.513 0.000 1.554 159 N HN -0.137 nan 8.380 nan 0.000 0.541 160 S N -1.956 113.696 115.700 -0.080 0.000 2.575 160 S HA 0.045 4.515 4.470 -0.000 0.000 0.215 160 S C 0.291 174.973 174.600 0.136 0.000 0.966 160 S CA 0.038 58.276 58.200 0.062 0.000 0.911 160 S CB -0.923 62.398 63.200 0.201 0.000 0.780 160 S HN 0.719 nan 8.310 nan 0.000 0.514 161 Y N -1.474 118.929 120.300 0.171 0.000 2.432 161 Y HA 0.547 5.097 4.550 -0.000 0.000 0.252 161 Y C 0.740 176.699 175.900 0.098 0.000 1.097 161 Y CA -0.677 57.509 58.100 0.143 0.000 1.250 161 Y CB -0.207 38.467 38.460 0.358 0.000 1.245 161 Y HN 0.078 nan 8.280 nan 0.000 0.522 162 D N 1.145 121.573 120.400 0.046 0.000 2.328 162 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 162 D C 1.885 178.353 176.300 0.280 0.000 1.066 162 D CA 0.799 54.918 54.000 0.199 0.000 0.861 162 D CB -0.214 40.679 40.800 0.154 0.000 0.912 162 D HN 0.619 nan 8.370 nan 0.000 0.521 163 C N -0.852 118.562 119.300 0.191 0.000 2.401 163 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 163 C C 2.720 177.805 174.990 0.159 0.000 1.233 163 C CA 0.879 59.997 59.018 0.168 0.000 1.753 163 C CB -1.319 26.373 27.740 -0.081 0.000 2.029 163 C HN 0.300 nan 8.230 nan 0.000 0.478 164 G N 0.447 109.318 108.800 0.119 0.000 2.422 164 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 164 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 164 G C 1.585 176.407 174.900 -0.130 0.000 1.146 164 G CA 1.202 46.235 45.100 -0.112 0.000 0.769 164 G HN 0.470 nan 8.290 nan 0.000 0.547 165 M N -0.544 119.035 119.600 -0.036 0.000 2.254 165 M HA 0.105 4.585 4.480 -0.000 0.000 0.265 165 M C 2.251 178.504 176.300 -0.079 0.000 1.066 165 M CA 0.621 55.861 55.300 -0.101 0.000 1.123 165 M CB -0.984 31.558 32.600 -0.098 0.000 1.388 165 M HN 0.343 nan 8.290 nan 0.000 0.425 166 Y N -0.165 120.150 120.300 0.025 0.000 2.224 166 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 166 Y C 2.535 178.466 175.900 0.051 0.000 1.146 166 Y CA 1.132 59.268 58.100 0.060 0.000 1.182 166 Y CB -0.774 37.730 38.460 0.073 0.000 0.983 166 Y HN -0.077 nan 8.280 nan 0.000 0.524 167 V N -0.058 119.955 119.914 0.165 0.000 2.287 167 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 167 V C 2.140 178.304 176.094 0.117 0.000 1.053 167 V CA 1.514 63.888 62.300 0.124 0.000 1.027 167 V CB -0.566 31.273 31.823 0.025 0.000 0.646 167 V HN 0.348 nan 8.190 nan 0.000 0.447 168 I N -0.563 120.016 120.570 0.016 0.000 2.252 168 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 168 I C 2.592 178.832 176.117 0.204 0.000 1.102 168 I CA 1.426 62.768 61.300 0.071 0.000 1.385 168 I CB -1.646 36.196 38.000 -0.264 0.000 1.064 168 I HN 0.371 nan 8.210 nan 0.000 0.414 169 C N 0.770 120.149 119.300 0.131 0.000 2.440 169 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 169 C C 2.646 177.693 174.990 0.096 0.000 1.295 169 C CA 0.723 59.847 59.018 0.176 0.000 1.738 169 C CB -1.563 26.262 27.740 0.143 0.000 1.987 169 C HN 0.554 nan 8.230 nan 0.000 0.492 170 N N 0.532 119.263 118.700 0.052 0.000 2.069 170 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 170 N C 1.654 177.038 175.510 -0.211 0.000 1.031 170 N CA 2.012 55.013 53.050 -0.081 0.000 0.852 170 N CB -0.231 38.203 38.487 -0.089 0.000 1.018 170 N HN 0.476 nan 8.380 nan 0.000 0.423 171 T N 0.528 114.971 114.554 -0.186 0.000 2.652 171 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 171 T C 1.706 175.993 174.700 -0.688 0.000 1.039 171 T CA 1.405 63.175 62.100 -0.549 0.000 1.153 171 T CB -0.402 68.234 68.868 -0.387 0.000 0.863 171 T HN 0.396 nan 8.240 nan 0.000 0.428 172 E N 1.088 121.033 120.200 -0.425 0.000 2.051 172 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 172 E C 2.414 178.880 176.600 -0.222 0.000 0.991 172 E CA 1.109 57.295 56.400 -0.357 0.000 0.799 172 E CB -0.285 29.513 29.700 0.163 0.000 0.748 172 E HN 0.467 nan 8.360 nan 0.000 0.449 173 A N 1.145 123.871 122.820 -0.157 0.000 1.877 173 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 173 A C 2.258 179.625 177.584 -0.361 0.000 1.186 173 A CA 1.325 53.260 52.037 -0.170 0.000 0.620 173 A CB -0.750 18.176 19.000 -0.124 0.000 0.822 173 A HN 0.343 nan 8.150 nan 0.000 0.443 174 L N -0.847 120.067 121.223 -0.515 0.000 2.042 174 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 174 L C 2.697 178.889 176.870 -1.130 0.000 1.076 174 L CA 1.388 55.690 54.840 -0.896 0.000 0.749 174 L CB -0.650 40.951 42.059 -0.763 0.000 0.893 174 L HN 0.491 nan 8.230 nan 0.000 0.432 175 C N -0.658 118.172 119.300 -0.782 0.000 2.419 175 C HA -0.131 4.329 4.460 -0.000 0.000 0.281 175 C C 2.865 177.544 174.990 -0.518 0.000 1.336 175 C CA 0.407 58.960 59.018 -0.776 0.000 1.770 175 C CB -0.758 26.231 27.740 -1.251 0.000 1.929 175 C HN 0.536 nan 8.230 nan 0.000 0.509 176 Q N 0.788 120.413 119.800 -0.293 0.000 2.046 176 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 176 Q C 1.835 177.760 176.000 -0.125 0.000 0.975 176 Q CA 1.294 57.072 55.803 -0.042 0.000 0.836 176 Q CB -0.588 28.149 28.738 -0.001 0.000 0.896 176 Q HN 0.660 nan 8.270 nan 0.000 0.428 177 N N 0.480 119.014 118.700 -0.276 0.000 2.142 177 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 177 N C 1.716 177.146 175.510 -0.133 0.000 1.023 177 N CA 1.011 53.932 53.050 -0.214 0.000 0.852 177 N CB -0.408 37.911 38.487 -0.280 0.000 0.998 177 N HN 0.256 nan 8.380 nan 0.000 0.424 178 F N -0.968 118.696 119.950 -0.476 0.000 2.128 178 F HA -0.037 4.490 4.527 -0.000 0.000 0.295 178 F C 1.323 176.745 175.800 -0.629 0.000 1.100 178 F CA 0.625 58.182 58.000 -0.738 0.000 1.260 178 F CB -0.105 38.074 39.000 -1.369 0.000 1.009 178 F HN 0.004 nan 8.300 nan 0.000 0.476 179 F N -1.498 118.528 119.950 0.128 0.000 2.712 179 F HA 0.217 4.744 4.527 0.001 0.000 0.297 179 F C 1.385 177.249 175.800 0.107 0.000 1.114 179 F CA -0.309 57.755 58.000 0.105 0.000 1.305 179 F CB 0.105 39.174 39.000 0.114 0.000 1.086 179 F HN -0.363 nan 8.300 nan 0.000 0.599 180 R N 1.098 121.732 120.500 0.223 0.000 2.552 180 R HA 0.157 4.497 4.340 -0.000 0.000 0.314 180 R C 0.183 176.538 176.300 0.092 0.000 1.041 180 R CA -0.147 56.057 56.100 0.175 0.000 1.076 180 R CB -0.894 29.524 30.300 0.197 0.000 1.290 180 R HN 0.433 nan 8.270 nan 0.000 0.563 181 Q N -0.400 119.440 119.800 0.067 0.000 2.422 181 Q HA -0.226 4.114 4.340 -0.000 0.000 0.245 181 Q C -0.238 175.770 176.000 0.013 0.000 0.922 181 Q CA 1.037 56.860 55.803 0.034 0.000 1.192 181 Q CB -1.020 27.741 28.738 0.039 0.000 1.641 181 Q HN 0.294 nan 8.270 nan 0.000 0.552 182 Q N 0.364 120.165 119.800 0.001 0.000 2.382 182 Q HA 0.259 4.599 4.340 -0.000 0.000 0.229 182 Q C 1.099 177.079 176.000 -0.034 0.000 1.006 182 Q CA 0.898 56.693 55.803 -0.014 0.000 0.916 182 Q CB 0.880 29.606 28.738 -0.019 0.000 1.235 182 Q HN 0.357 nan 8.270 nan 0.000 0.512 183 T N -2.830 111.703 114.554 -0.034 0.000 3.533 183 T HA 0.338 4.688 4.350 -0.000 0.000 0.275 183 T C -0.055 174.617 174.700 -0.046 0.000 1.000 183 T CA -0.574 61.503 62.100 -0.039 0.000 1.015 183 T CB 0.271 69.124 68.868 -0.025 0.000 1.153 183 T HN 0.224 nan 8.240 nan 0.000 0.504 184 E N 1.605 121.767 120.200 -0.063 0.000 2.373 184 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 184 E C -0.168 176.388 176.600 -0.074 0.000 1.073 184 E CA -0.016 56.342 56.400 -0.070 0.000 0.894 184 E CB 1.072 30.720 29.700 -0.087 0.000 1.008 184 E HN 0.359 nan 8.360 nan 0.000 0.420 185 S N 3.488 119.149 115.700 -0.065 0.000 2.422 185 S HA 0.181 4.651 4.470 -0.000 0.000 0.298 185 S C 1.234 175.798 174.600 -0.060 0.000 1.118 185 S CA -0.568 57.602 58.200 -0.049 0.000 1.083 185 S CB 0.042 63.222 63.200 -0.034 0.000 0.971 185 S HN 0.584 nan 8.310 nan 0.000 0.478 186 L N 4.985 126.181 121.223 -0.045 0.000 2.013 186 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 186 L C 2.197 179.059 176.870 -0.013 0.000 1.073 186 L CA 1.529 56.346 54.840 -0.038 0.000 0.753 186 L CB -0.567 41.502 42.059 0.017 0.000 0.890 186 L HN 0.690 nan 8.230 nan 0.000 0.432 187 L N -0.747 120.486 121.223 0.016 0.000 2.131 187 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 187 L C 2.689 179.556 176.870 -0.005 0.000 1.092 187 L CA 1.265 56.119 54.840 0.023 0.000 0.759 187 L CB -0.390 41.683 42.059 0.024 0.000 0.903 187 L HN 0.438 nan 8.230 nan 0.000 0.435 188 Q N -0.278 119.502 119.800 -0.032 0.000 2.163 188 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 188 Q C 2.209 178.150 176.000 -0.097 0.000 0.954 188 Q CA 0.829 56.605 55.803 -0.047 0.000 0.851 188 Q CB 0.245 28.957 28.738 -0.044 0.000 0.928 188 Q HN 0.381 nan 8.270 nan 0.000 0.459 189 L N 0.507 121.632 121.223 -0.163 0.000 2.068 189 L HA 0.044 4.384 4.340 -0.000 0.000 0.204 189 L C 0.676 177.238 176.870 -0.513 0.000 1.076 189 L CA 1.068 55.698 54.840 -0.350 0.000 0.753 189 L CB 0.006 41.824 42.059 -0.402 0.000 0.910 189 L HN 0.108 nan 8.230 nan 0.000 0.439 190 L N 1.932 122.982 121.223 -0.289 0.000 2.395 190 L HA 0.175 4.515 4.340 -0.000 0.000 0.268 190 L C 0.305 177.231 176.870 0.094 0.000 1.223 190 L CA -0.228 54.548 54.840 -0.105 0.000 1.093 190 L CB -1.442 40.666 42.059 0.082 0.000 1.349 190 L HN 0.313 nan 8.230 nan 0.000 0.427 191 T N -1.627 112.984 114.554 0.095 0.000 2.847 191 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 191 T C -1.769 173.044 174.700 0.189 0.000 0.984 191 T CA -1.823 60.363 62.100 0.145 0.000 0.988 191 T CB 1.719 70.653 68.868 0.111 0.000 1.040 191 T HN 0.067 nan 8.240 nan 0.000 0.528 192 P HA -0.043 nan 4.420 nan 0.000 0.215 192 P C 1.710 179.077 177.300 0.111 0.000 1.153 192 P CA 1.603 64.797 63.100 0.158 0.000 0.853 192 P CB -0.340 31.442 31.700 0.136 0.000 0.788 193 A N -1.352 121.537 122.820 0.116 0.000 1.908 193 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 193 A C 2.294 179.936 177.584 0.096 0.000 1.181 193 A CA 1.610 53.705 52.037 0.096 0.000 0.627 193 A CB -1.990 17.066 19.000 0.094 0.000 0.818 193 A HN 0.164 nan 8.150 nan 0.000 0.445 194 Y N 0.513 120.818 120.300 0.008 0.000 2.165 194 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 194 Y C 2.083 177.967 175.900 -0.026 0.000 1.155 194 Y CA 1.740 59.838 58.100 -0.004 0.000 1.164 194 Y CB -0.064 38.395 38.460 -0.003 0.000 0.978 194 Y HN 0.252 nan 8.280 nan 0.000 0.513 195 I N -0.304 120.271 120.570 0.008 0.000 2.202 195 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 195 I C 2.629 178.699 176.117 -0.079 0.000 1.091 195 I CA 2.153 63.377 61.300 -0.126 0.000 1.368 195 I CB -1.776 36.037 38.000 -0.312 0.000 1.058 195 I HN 0.388 nan 8.210 nan 0.000 0.410 196 T N -0.454 114.091 114.554 -0.014 0.000 2.962 196 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 196 T C 1.934 176.628 174.700 -0.011 0.000 1.088 196 T CA 1.356 63.472 62.100 0.027 0.000 1.127 196 T CB -0.124 68.790 68.868 0.076 0.000 0.883 196 T HN 0.318 nan 8.240 nan 0.000 0.493 197 K N 0.417 120.778 120.400 -0.065 0.000 2.057 197 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 197 K C 2.286 178.813 176.600 -0.121 0.000 1.050 197 K CA 0.925 57.150 56.287 -0.104 0.000 0.935 197 K CB -0.026 32.374 32.500 -0.166 0.000 0.715 197 K HN 0.131 nan 8.250 nan 0.000 0.439 198 K N 0.778 121.085 120.400 -0.154 0.000 2.211 198 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 198 K C 2.149 178.833 176.600 0.139 0.000 1.050 198 K CA 0.907 57.169 56.287 -0.041 0.000 0.945 198 K CB -0.138 32.354 32.500 -0.013 0.000 0.732 198 K HN 0.220 nan 8.250 nan 0.000 0.451 199 R N -0.130 120.415 120.500 0.075 0.000 2.091 199 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 199 R C 2.324 178.672 176.300 0.080 0.000 1.136 199 R CA 1.584 57.740 56.100 0.093 0.000 0.959 199 R CB -0.387 29.950 30.300 0.061 0.000 0.856 199 R HN 0.298 nan 8.270 nan 0.000 0.437 200 G N 0.115 108.929 108.800 0.025 0.000 2.394 200 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 200 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 200 G C 1.043 175.920 174.900 -0.038 0.000 1.165 200 G CA 0.283 45.379 45.100 -0.008 0.000 0.784 200 G HN 0.319 nan 8.290 nan 0.000 0.535 201 E N -0.245 119.909 120.200 -0.078 0.000 2.077 201 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 201 E C 2.204 178.664 176.600 -0.234 0.000 0.989 201 E CA 0.920 57.207 56.400 -0.188 0.000 0.800 201 E CB -0.207 29.324 29.700 -0.282 0.000 0.746 201 E HN 0.666 nan 8.360 nan 0.000 0.452 202 W N 1.442 122.671 121.300 -0.119 0.000 2.402 202 W HA -0.105 4.554 4.660 -0.000 0.000 0.286 202 W C 2.463 178.900 176.519 -0.136 0.000 1.221 202 W CA 0.817 58.089 57.345 -0.123 0.000 1.257 202 W CB 0.041 29.445 29.460 -0.093 0.000 1.120 202 W HN -0.014 nan 8.180 nan 0.000 0.551 203 K N 0.300 120.749 120.400 0.081 0.000 2.097 203 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 203 K C 1.399 177.960 176.600 -0.065 0.000 1.050 203 K CA 1.727 58.010 56.287 -0.006 0.000 0.938 203 K CB -0.215 32.280 32.500 -0.008 0.000 0.718 203 K HN -0.018 nan 8.250 nan 0.000 0.442 204 D N 0.941 121.291 120.400 -0.083 0.000 2.144 204 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 204 D C 1.892 178.109 176.300 -0.139 0.000 0.978 204 D CA 0.643 54.580 54.000 -0.105 0.000 0.833 204 D CB -0.143 40.593 40.800 -0.107 0.000 0.961 204 D HN 0.150 nan 8.370 nan 0.000 0.470 205 L N 1.114 122.224 121.223 -0.190 0.000 1.989 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 205 L C 2.188 178.940 176.870 -0.197 0.000 1.071 205 L CA 1.461 56.157 54.840 -0.242 0.000 0.749 205 L CB -0.657 41.155 42.059 -0.412 0.000 0.890 205 L HN -0.050 nan 8.230 nan 0.000 0.431 206 I N -0.340 120.104 120.570 -0.210 0.000 2.118 206 I HA -0.398 3.772 4.170 -0.000 0.000 0.241 206 I C 2.556 178.553 176.117 -0.200 0.000 1.070 206 I CA 2.145 63.259 61.300 -0.310 0.000 1.327 206 I CB -0.890 36.885 38.000 -0.375 0.000 1.034 206 I HN 0.577 nan 8.210 nan 0.000 0.405 207 T N -2.331 112.133 114.554 -0.149 0.000 2.720 207 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 207 T C 1.827 176.474 174.700 -0.088 0.000 1.037 207 T CA 2.068 64.104 62.100 -0.107 0.000 1.144 207 T CB -1.046 67.770 68.868 -0.086 0.000 0.864 207 T HN 0.267 nan 8.240 nan 0.000 0.444 208 T N 2.543 117.042 114.554 -0.092 0.000 2.652 208 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 208 T C 1.904 176.574 174.700 -0.051 0.000 1.039 208 T CA 1.507 63.564 62.100 -0.070 0.000 1.153 208 T CB -0.620 68.200 68.868 -0.081 0.000 0.863 208 T HN 0.306 nan 8.240 nan 0.000 0.428 209 L N 0.682 121.870 121.223 -0.060 0.000 2.265 209 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 209 L C 2.769 179.633 176.870 -0.010 0.000 1.117 209 L CA 0.752 55.584 54.840 -0.012 0.000 0.782 209 L CB -0.540 41.513 42.059 -0.010 0.000 0.914 209 L HN 0.256 nan 8.230 nan 0.000 0.441 210 A N -0.924 121.866 122.820 -0.049 0.000 2.167 210 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 210 A C 0.697 178.265 177.584 -0.026 0.000 1.151 210 A CA 0.368 52.379 52.037 -0.044 0.000 0.735 210 A CB -0.007 18.949 19.000 -0.072 0.000 0.802 210 A HN 0.340 nan 8.150 nan 0.000 0.467 211 K N 0.000 120.385 120.400 -0.024 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 211 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543