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 2q1b_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.319 175.328 -0.015 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 5 W N 1.863 123.214 121.300 0.086 0.000 2.161 5 W HA 0.681 5.368 4.660 0.045 0.000 0.344 5 W C -0.551 175.908 176.519 -0.099 0.000 1.262 5 W CA 0.249 57.589 57.345 -0.008 0.000 1.270 5 W CB 1.091 30.391 29.460 -0.266 0.000 1.126 5 W HN 0.550 nan 8.180 nan 0.000 0.598 6 G N 0.965 109.897 108.800 0.220 0.000 2.677 6 G HA2 0.382 4.370 3.960 0.047 0.000 0.283 6 G HA3 0.382 4.370 3.960 0.047 0.000 0.283 6 G C -1.784 173.055 174.900 -0.102 0.000 1.221 6 G CA -0.685 44.305 45.100 -0.185 0.000 0.851 6 G HN 0.471 nan 8.290 nan 0.000 0.504 7 Y N 0.657 120.941 120.300 -0.028 0.000 2.588 7 Y HA 0.439 5.018 4.550 0.048 0.000 0.247 7 Y C 1.624 177.461 175.900 -0.106 0.000 1.157 7 Y CA -0.184 57.905 58.100 -0.018 0.000 1.215 7 Y CB 0.980 39.411 38.460 -0.049 0.000 1.245 7 Y HN 0.663 nan 8.280 nan 0.000 0.534 8 G N 0.057 108.848 108.800 -0.016 0.000 2.588 8 G HA2 0.065 4.053 3.960 0.047 0.000 0.278 8 G HA3 0.065 4.053 3.960 0.047 0.000 0.278 8 G C 1.035 175.921 174.900 -0.023 0.000 1.307 8 G CA -0.275 44.811 45.100 -0.022 0.000 1.016 8 G HN -0.061 nan 8.290 nan 0.000 0.503 9 K N -0.636 119.728 120.400 -0.060 0.000 2.063 9 K HA -0.108 4.240 4.320 0.047 0.000 0.208 9 K C 1.822 178.284 176.600 -0.229 0.000 1.048 9 K CA 1.396 57.577 56.287 -0.177 0.000 0.928 9 K CB -0.261 32.053 32.500 -0.309 0.000 0.713 9 K HN 0.634 nan 8.250 nan 0.000 0.442 10 H N -0.808 118.219 119.070 -0.072 0.000 2.551 10 H HA 0.083 4.667 4.556 0.047 0.000 0.271 10 H C 0.540 175.416 175.328 -0.753 0.000 0.984 10 H CA 0.622 56.463 56.048 -0.346 0.000 1.164 10 H CB 0.436 30.055 29.762 -0.239 0.000 1.437 10 H HN 0.322 nan 8.280 nan 0.000 0.550 11 N N -0.067 118.492 118.700 -0.235 0.000 2.167 11 N HA 0.057 4.825 4.740 0.047 0.000 0.234 11 N C 0.796 176.465 175.510 0.264 0.000 1.312 11 N CA -0.040 52.980 53.050 -0.051 0.000 0.861 11 N CB -0.066 38.399 38.487 -0.037 0.000 1.217 11 N HN 0.025 nan 8.380 nan 0.000 0.504 12 G N 1.258 110.187 108.800 0.215 0.000 2.611 12 G HA2 0.299 4.287 3.960 0.047 0.000 0.273 12 G HA3 0.299 4.287 3.960 0.047 0.000 0.273 12 G C -1.495 173.072 174.900 -0.554 0.000 1.305 12 G CA -1.075 44.014 45.100 -0.018 0.000 1.010 12 G HN -0.069 nan 8.290 nan 0.000 0.509 13 P HA -0.101 nan 4.420 nan 0.000 0.218 13 P C 1.451 178.256 177.300 -0.826 0.000 1.146 13 P CA 1.007 63.007 63.100 -1.833 0.000 0.813 13 P CB 0.245 31.221 31.700 -1.208 0.000 0.778 14 E N -1.796 118.107 120.200 -0.495 0.000 2.478 14 E HA -0.122 4.256 4.350 0.047 0.000 0.198 14 E C 1.442 177.914 176.600 -0.214 0.000 1.046 14 E CA 0.835 57.031 56.400 -0.340 0.000 0.870 14 E CB -0.643 28.833 29.700 -0.374 0.000 0.818 14 E HN 0.566 nan 8.360 nan 0.000 0.527 15 H N -2.049 117.008 119.070 -0.021 0.000 2.654 15 H HA 0.029 4.613 4.556 0.047 0.000 0.264 15 H C 1.245 176.736 175.328 0.272 0.000 0.954 15 H CA -0.048 56.089 56.048 0.147 0.000 1.199 15 H CB 0.114 29.962 29.762 0.143 0.000 1.446 15 H HN 0.191 nan 8.280 nan 0.000 0.516 16 W N 2.093 123.520 121.300 0.212 0.000 2.350 16 W HA -0.160 4.527 4.660 0.046 0.000 0.289 16 W C 2.426 179.051 176.519 0.177 0.000 1.215 16 W CA 1.435 58.893 57.345 0.189 0.000 1.236 16 W CB -1.261 28.236 29.460 0.061 0.000 1.130 16 W HN 0.577 nan 8.180 nan 0.000 0.541 17 H N -0.909 118.337 119.070 0.293 0.000 2.489 17 H HA -0.019 4.565 4.556 0.047 0.000 0.293 17 H C 1.843 177.240 175.328 0.115 0.000 1.066 17 H CA 1.789 57.946 56.048 0.182 0.000 1.305 17 H CB -0.522 29.300 29.762 0.099 0.000 1.386 17 H HN 0.035 nan 8.280 nan 0.000 0.551 18 K N 0.113 120.181 120.400 -0.553 0.000 2.057 18 K HA -0.105 4.243 4.320 0.047 0.000 0.206 18 K C 1.197 177.653 176.600 -0.240 0.000 1.050 18 K CA 1.483 57.528 56.287 -0.403 0.000 0.935 18 K CB 0.129 32.433 32.500 -0.327 0.000 0.715 18 K HN 0.362 nan 8.250 nan 0.000 0.439 19 D N -0.725 119.516 120.400 -0.265 0.000 2.271 19 D HA 0.021 4.689 4.640 0.047 0.000 0.206 19 D C -0.270 175.530 176.300 -0.834 0.000 0.967 19 D CA 0.756 54.404 54.000 -0.586 0.000 0.867 19 D CB 0.382 40.682 40.800 -0.833 0.000 0.960 19 D HN 0.032 nan 8.370 nan 0.000 0.509 20 F N -0.102 119.827 119.950 -0.034 0.000 2.686 20 F HA 0.307 4.863 4.527 0.049 0.000 0.365 20 F C -1.845 173.974 175.800 0.032 0.000 1.196 20 F CA -1.996 55.986 58.000 -0.031 0.000 1.198 20 F CB 1.889 40.831 39.000 -0.097 0.000 1.454 20 F HN -0.237 nan 8.300 nan 0.000 0.539 21 P HA -0.152 nan 4.420 nan 0.000 0.222 21 P C 2.009 179.393 177.300 0.140 0.000 1.147 21 P CA 1.038 64.218 63.100 0.133 0.000 0.790 21 P CB 0.410 32.153 31.700 0.072 0.000 0.780 22 I N -0.514 120.136 120.570 0.134 0.000 2.657 22 I HA -0.236 3.963 4.170 0.047 0.000 0.261 22 I C 1.936 178.124 176.117 0.118 0.000 1.212 22 I CA 0.881 62.246 61.300 0.108 0.000 1.453 22 I CB -0.372 37.683 38.000 0.092 0.000 1.092 22 I HN -0.122 nan 8.210 nan 0.000 0.452 23 A N 0.432 123.350 122.820 0.164 0.000 2.032 23 A HA -0.246 4.103 4.320 0.047 0.000 0.221 23 A C 1.997 179.650 177.584 0.114 0.000 1.165 23 A CA 1.797 53.937 52.037 0.173 0.000 0.645 23 A CB -0.490 18.672 19.000 0.271 0.000 0.807 23 A HN 0.563 nan 8.150 nan 0.000 0.453 24 K N -0.169 120.288 120.400 0.095 0.000 2.498 24 K HA 0.269 4.617 4.320 0.047 0.000 0.207 24 K C 0.924 177.550 176.600 0.044 0.000 1.033 24 K CA 0.091 56.404 56.287 0.043 0.000 1.138 24 K CB 0.541 33.049 32.500 0.012 0.000 0.860 24 K HN 0.375 nan 8.250 nan 0.000 0.490 25 G N 0.998 109.835 108.800 0.061 0.000 2.570 25 G HA2 -0.034 3.954 3.960 0.047 0.000 0.276 25 G HA3 -0.034 3.954 3.960 0.047 0.000 0.276 25 G C 0.480 175.412 174.900 0.053 0.000 1.346 25 G CA -0.330 44.804 45.100 0.057 0.000 1.034 25 G HN 0.106 nan 8.290 nan 0.000 0.512 26 E N -0.671 119.563 120.200 0.056 0.000 2.474 26 E HA 0.024 4.402 4.350 0.047 0.000 0.194 26 E C 1.101 177.749 176.600 0.080 0.000 1.041 26 E CA 0.172 56.606 56.400 0.057 0.000 0.874 26 E CB 0.408 30.137 29.700 0.049 0.000 0.914 26 E HN 0.641 nan 8.360 nan 0.000 0.498 27 R N 0.301 120.861 120.500 0.099 0.000 2.593 27 R HA 0.251 4.620 4.340 0.047 0.000 0.258 27 R C -0.219 176.185 176.300 0.173 0.000 1.410 27 R CA -0.403 55.785 56.100 0.147 0.000 1.537 27 R CB 0.263 30.651 30.300 0.147 0.000 1.362 27 R HN -0.237 nan 8.270 nan 0.000 0.734 28 Q N 0.844 120.730 119.800 0.143 0.000 2.260 28 Q HA 0.414 4.782 4.340 0.047 0.000 0.242 28 Q C -0.465 175.635 176.000 0.167 0.000 0.932 28 Q CA -0.237 55.653 55.803 0.144 0.000 0.891 28 Q CB 2.133 30.929 28.738 0.096 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.927 117.722 115.700 0.158 0.000 2.566 29 S HA 0.642 5.140 4.470 0.047 0.000 0.298 29 S C -2.338 172.239 174.600 -0.038 0.000 1.083 29 S CA -1.121 57.115 58.200 0.061 0.000 0.978 29 S CB 2.054 65.320 63.200 0.110 0.000 1.073 29 S HN 0.435 nan 8.310 nan 0.000 0.491 30 P HA 0.510 nan 4.420 nan 0.000 0.293 30 P C -0.969 176.150 177.300 -0.302 0.000 1.304 30 P CA -0.466 62.277 63.100 -0.595 0.000 0.767 30 P CB 0.530 31.680 31.700 -0.917 0.000 1.247 31 V N -4.359 115.373 119.914 -0.304 0.000 3.078 31 V HA 0.549 4.697 4.120 0.047 0.000 0.311 31 V C -0.776 175.242 176.094 -0.128 0.000 1.138 31 V CA -1.117 61.058 62.300 -0.208 0.000 1.007 31 V CB 1.483 33.093 31.823 -0.355 0.000 1.045 31 V HN 0.417 nan 8.190 nan 0.000 0.432 32 D N 1.236 121.562 120.400 -0.124 0.000 2.350 32 D HA 0.409 5.077 4.640 0.047 0.000 0.249 32 D C -0.304 175.893 176.300 -0.172 0.000 1.119 32 D CA -0.056 53.879 54.000 -0.108 0.000 0.886 32 D CB 0.865 41.609 40.800 -0.094 0.000 1.195 32 D HN 0.641 nan 8.370 nan 0.000 0.437 33 I N 3.653 124.101 120.570 -0.203 0.000 2.282 33 I HA 0.110 4.308 4.170 0.047 0.000 0.290 33 I C 0.224 176.130 176.117 -0.351 0.000 1.090 33 I CA -0.472 60.607 61.300 -0.368 0.000 1.231 33 I CB 0.792 38.426 38.000 -0.610 0.000 1.434 33 I HN 0.358 nan 8.210 nan 0.000 0.487 34 D N 5.504 125.756 120.400 -0.246 0.000 2.344 34 D HA 0.001 4.670 4.640 0.047 0.000 0.253 34 D C 1.438 177.633 176.300 -0.174 0.000 1.255 34 D CA 0.030 53.935 54.000 -0.157 0.000 0.894 34 D CB 1.267 42.023 40.800 -0.074 0.000 1.067 34 D HN 0.638 nan 8.370 nan 0.000 0.492 35 T N 1.042 115.469 114.554 -0.212 0.000 2.915 35 T HA -0.153 4.225 4.350 0.047 0.000 0.269 35 T C 1.353 175.950 174.700 -0.173 0.000 1.071 35 T CA 1.067 63.054 62.100 -0.188 0.000 1.132 35 T CB -0.298 68.473 68.868 -0.160 0.000 0.878 35 T HN 0.492 nan 8.240 nan 0.000 0.479 36 H N 0.030 119.119 119.070 0.032 0.000 2.548 36 H HA 0.255 4.840 4.556 0.048 0.000 0.265 36 H C 1.816 177.154 175.328 0.017 0.000 0.969 36 H CA 0.999 57.067 56.048 0.033 0.000 1.155 36 H CB 0.345 30.118 29.762 0.019 0.000 1.394 36 H HN 0.349 nan 8.280 nan 0.000 0.570 37 T N -0.613 113.988 114.554 0.077 0.000 2.990 37 T HA 0.287 4.665 4.350 0.047 0.000 0.249 37 T C 1.021 175.738 174.700 0.027 0.000 1.039 37 T CA 0.226 62.353 62.100 0.045 0.000 1.036 37 T CB 0.231 69.109 68.868 0.016 0.000 0.994 37 T HN 0.329 nan 8.240 nan 0.000 0.489 38 A N 2.113 124.943 122.820 0.016 0.000 2.477 38 A HA 0.460 4.808 4.320 0.047 0.000 0.246 38 A C 0.213 177.830 177.584 0.055 0.000 1.078 38 A CA -0.003 52.061 52.037 0.046 0.000 0.770 38 A CB 0.169 19.221 19.000 0.087 0.000 1.011 38 A HN 0.275 nan 8.150 nan 0.000 0.494 39 K N 2.097 122.521 120.400 0.041 0.000 2.182 39 K HA 0.327 4.675 4.320 0.047 0.000 0.262 39 K C -0.987 175.609 176.600 -0.007 0.000 0.957 39 K CA -0.662 55.638 56.287 0.023 0.000 0.842 39 K CB 0.843 33.352 32.500 0.015 0.000 1.099 39 K HN 0.681 nan 8.250 nan 0.000 0.438 40 Y N 2.990 123.205 120.300 -0.143 0.000 2.717 40 Y HA -0.039 4.539 4.550 0.046 0.000 0.330 40 Y C -0.469 175.363 175.900 -0.114 0.000 1.217 40 Y CA 0.339 58.322 58.100 -0.194 0.000 1.506 40 Y CB 0.457 38.810 38.460 -0.177 0.000 1.268 40 Y HN 0.530 nan 8.280 nan 0.000 0.561 41 D N 8.658 128.598 120.400 -0.766 0.000 2.461 41 D HA 0.301 4.969 4.640 0.047 0.000 0.240 41 D C -2.286 173.455 176.300 -0.931 0.000 1.094 41 D CA -2.493 51.116 54.000 -0.651 0.000 0.868 41 D CB 1.637 42.264 40.800 -0.289 0.000 1.062 41 D HN 0.347 nan 8.370 nan 0.000 0.530 42 P HA -0.021 nan 4.420 nan 0.000 0.242 42 P C 0.942 178.108 177.300 -0.224 0.000 1.197 42 P CA 0.364 63.139 63.100 -0.541 0.000 0.765 42 P CB 0.092 31.661 31.700 -0.218 0.000 0.936 43 S N -1.267 114.309 115.700 -0.206 0.000 2.558 43 S HA 0.062 4.560 4.470 0.047 0.000 0.217 43 S C 0.767 175.327 174.600 -0.066 0.000 0.975 43 S CA -0.246 57.893 58.200 -0.100 0.000 0.912 43 S CB -1.010 62.143 63.200 -0.080 0.000 0.776 43 S HN 0.035 nan 8.310 nan 0.000 0.526 44 L N 2.399 123.571 121.223 -0.086 0.000 2.410 44 L HA 0.286 4.654 4.340 0.047 0.000 0.273 44 L C 0.467 177.349 176.870 0.020 0.000 1.152 44 L CA -0.266 54.570 54.840 -0.007 0.000 0.855 44 L CB 0.582 42.651 42.059 0.017 0.000 1.129 44 L HN 0.142 nan 8.230 nan 0.000 0.463 45 K N 3.851 124.271 120.400 0.034 0.000 2.168 45 K HA 0.303 4.651 4.320 0.047 0.000 0.258 45 K C -2.259 174.373 176.600 0.054 0.000 1.010 45 K CA -1.653 54.652 56.287 0.029 0.000 0.929 45 K CB 0.255 32.760 32.500 0.008 0.000 0.998 45 K HN 0.276 nan 8.250 nan 0.000 0.479 46 P HA -0.052 nan 4.420 nan 0.000 0.266 46 P C -0.827 176.487 177.300 0.023 0.000 1.195 46 P CA -0.284 62.845 63.100 0.048 0.000 0.768 46 P CB 0.384 32.096 31.700 0.020 0.000 0.838 47 L N 2.703 123.947 121.223 0.035 0.000 2.371 47 L HA 0.446 4.814 4.340 0.047 0.000 0.272 47 L C 0.116 176.925 176.870 -0.102 0.000 1.124 47 L CA 0.419 55.217 54.840 -0.070 0.000 0.816 47 L CB 0.827 42.814 42.059 -0.120 0.000 1.129 47 L HN 0.299 nan 8.230 nan 0.000 0.448 48 S N 4.103 119.710 115.700 -0.154 0.000 2.707 48 S HA 0.606 5.104 4.470 0.047 0.000 0.312 48 S C -1.213 173.246 174.600 -0.236 0.000 1.116 48 S CA -0.678 57.428 58.200 -0.157 0.000 1.078 48 S CB 0.785 63.916 63.200 -0.115 0.000 0.997 48 S HN 0.396 nan 8.310 nan 0.000 0.477 49 V N 5.087 124.830 119.914 -0.286 0.000 2.311 49 V HA 0.465 4.613 4.120 0.047 0.000 0.275 49 V C -0.121 175.702 176.094 -0.451 0.000 1.022 49 V CA -0.536 61.474 62.300 -0.484 0.000 0.830 49 V CB 1.074 32.557 31.823 -0.567 0.000 1.012 49 V HN 0.888 nan 8.190 nan 0.000 0.452 50 S N 5.013 120.495 115.700 -0.363 0.000 2.426 50 S HA 0.453 4.951 4.470 0.047 0.000 0.236 50 S C -0.261 174.364 174.600 0.041 0.000 1.368 50 S CA -0.381 57.731 58.200 -0.146 0.000 1.154 50 S CB 0.196 63.351 63.200 -0.075 0.000 1.037 50 S HN 0.648 nan 8.310 nan 0.000 0.481 51 Y N 1.612 121.892 120.300 -0.033 0.000 2.531 51 Y HA 0.131 4.713 4.550 0.053 0.000 0.249 51 Y C 1.512 177.404 175.900 -0.014 0.000 1.168 51 Y CA -1.566 56.515 58.100 -0.031 0.000 1.226 51 Y CB -0.267 38.169 38.460 -0.040 0.000 1.177 51 Y HN 0.499 nan 8.280 nan 0.000 0.527 52 D N -0.130 120.346 120.400 0.128 0.000 2.133 52 D HA -0.208 4.460 4.640 0.047 0.000 0.195 52 D C 0.929 177.270 176.300 0.068 0.000 0.997 52 D CA 1.205 55.247 54.000 0.071 0.000 0.840 52 D CB -0.141 40.681 40.800 0.036 0.000 0.947 52 D HN 0.328 nan 8.370 nan 0.000 0.452 53 Q N 0.355 120.200 119.800 0.075 0.000 2.201 53 Q HA 0.385 4.753 4.340 0.047 0.000 0.217 53 Q C 0.048 176.103 176.000 0.092 0.000 0.860 53 Q CA -0.235 55.610 55.803 0.069 0.000 0.984 53 Q CB 0.874 29.645 28.738 0.055 0.000 1.095 53 Q HN 0.218 nan 8.270 nan 0.000 0.477 54 A N 1.755 124.640 122.820 0.108 0.000 2.462 54 A HA 0.279 4.628 4.320 0.047 0.000 0.243 54 A C 0.495 178.225 177.584 0.244 0.000 1.076 54 A CA 0.216 52.339 52.037 0.143 0.000 0.773 54 A CB 0.205 19.215 19.000 0.016 0.000 1.010 54 A HN 0.200 nan 8.150 nan 0.000 0.493 55 T N 0.316 115.070 114.554 0.332 0.000 2.864 55 T HA 0.570 4.948 4.350 0.047 0.000 0.299 55 T C -0.048 174.772 174.700 0.200 0.000 1.011 55 T CA 0.021 62.260 62.100 0.230 0.000 0.975 55 T CB 0.484 69.428 68.868 0.128 0.000 0.962 55 T HN 1.217 nan 8.240 nan 0.000 0.448 56 S N 3.750 119.421 115.700 -0.049 0.000 2.617 56 S HA 0.592 5.090 4.470 0.047 0.000 0.269 56 S C 0.714 175.178 174.600 -0.226 0.000 1.292 56 S CA -0.919 56.955 58.200 -0.543 0.000 1.010 56 S CB 0.949 63.809 63.200 -0.567 0.000 0.944 56 S HN 0.724 nan 8.310 nan 0.000 0.536 57 L N -0.126 120.961 121.223 -0.226 0.000 2.663 57 L HA 0.500 4.868 4.340 0.047 0.000 0.218 57 L C 1.084 177.926 176.870 -0.046 0.000 1.043 57 L CA -0.033 54.751 54.840 -0.093 0.000 0.876 57 L CB 0.272 42.292 42.059 -0.065 0.000 1.263 57 L HN 0.736 nan 8.230 nan 0.000 0.486 58 R N -0.142 120.319 120.500 -0.065 0.000 2.692 58 R HA 0.545 4.913 4.340 0.047 0.000 0.269 58 R C -2.075 174.164 176.300 -0.102 0.000 1.030 58 R CA -0.577 55.505 56.100 -0.031 0.000 0.882 58 R CB 2.694 32.960 30.300 -0.056 0.000 1.250 58 R HN -0.025 nan 8.270 nan 0.000 0.465 59 I N 3.348 123.829 120.570 -0.148 0.000 2.509 59 I HA 0.483 4.682 4.170 0.047 0.000 0.293 59 I C -1.773 174.235 176.117 -0.182 0.000 1.020 59 I CA -1.127 60.007 61.300 -0.277 0.000 1.088 59 I CB 1.818 39.458 38.000 -0.601 0.000 1.267 59 I HN 0.573 nan 8.210 nan 0.000 0.430 60 L N 7.897 129.042 121.223 -0.130 0.000 2.410 60 L HA 0.524 4.892 4.340 0.047 0.000 0.270 60 L C -1.211 175.633 176.870 -0.044 0.000 0.983 60 L CA -0.301 54.486 54.840 -0.088 0.000 0.822 60 L CB 1.716 43.724 42.059 -0.085 0.000 1.285 60 L HN 0.594 nan 8.230 nan 0.000 0.409 61 N N 2.810 121.484 118.700 -0.043 0.000 2.420 61 N HA 0.151 4.920 4.740 0.047 0.000 0.249 61 N C -0.177 175.301 175.510 -0.053 0.000 1.033 61 N CA -0.179 52.864 53.050 -0.012 0.000 0.944 61 N CB 0.651 39.134 38.487 -0.007 0.000 1.113 61 N HN 0.766 nan 8.380 nan 0.000 0.502 62 N N 2.990 121.620 118.700 -0.117 0.000 2.268 62 N HA 0.158 4.926 4.740 0.047 0.000 0.204 62 N C 1.032 176.464 175.510 -0.130 0.000 1.124 62 N CA 0.231 53.182 53.050 -0.164 0.000 0.838 62 N CB 0.018 38.329 38.487 -0.293 0.000 0.994 62 N HN 0.636 nan 8.380 nan 0.000 0.489 63 G N 0.546 109.325 108.800 -0.035 0.000 2.199 63 G HA2 -0.348 3.640 3.960 0.047 0.000 0.254 63 G HA3 -0.348 3.640 3.960 0.047 0.000 0.254 63 G C 0.664 175.703 174.900 0.232 0.000 0.982 63 G CA 0.709 45.855 45.100 0.077 0.000 0.632 63 G HN 0.755 nan 8.290 nan 0.000 0.529 64 H N -1.886 117.269 119.070 0.142 0.000 3.583 64 H HA 0.708 5.294 4.556 0.050 0.000 0.251 64 H C 0.801 176.243 175.328 0.190 0.000 1.060 64 H CA 0.955 57.167 56.048 0.274 0.000 1.159 64 H CB 0.248 30.103 29.762 0.156 0.000 1.496 64 H HN 1.369 nan 8.280 nan 0.000 0.540 65 A N 1.156 123.942 122.820 -0.057 0.000 2.588 65 A HA 0.520 4.868 4.320 0.047 0.000 0.309 65 A C -1.943 175.643 177.584 0.003 0.000 1.173 65 A CA -0.591 51.414 52.037 -0.053 0.000 0.631 65 A CB 0.584 19.493 19.000 -0.152 0.000 1.364 65 A HN 0.235 nan 8.150 nan 0.000 0.526 66 F N 0.042 120.021 119.950 0.048 0.000 2.520 66 F HA 0.808 5.366 4.527 0.052 0.000 0.322 66 F C -0.675 175.080 175.800 -0.076 0.000 1.103 66 F CA -1.306 56.648 58.000 -0.076 0.000 0.926 66 F CB 1.226 40.143 39.000 -0.139 0.000 1.154 66 F HN 0.263 nan 8.300 nan 0.000 0.453 67 N N 2.191 120.893 118.700 0.002 0.000 2.400 67 N HA 0.432 5.200 4.740 0.047 0.000 0.288 67 N C -1.166 174.240 175.510 -0.172 0.000 1.024 67 N CA -0.654 52.345 53.050 -0.086 0.000 0.894 67 N CB 2.358 40.787 38.487 -0.096 0.000 1.173 67 N HN 0.543 nan 8.380 nan 0.000 0.487 68 V N 2.443 122.110 119.914 -0.411 0.000 2.368 68 V HA 0.186 4.334 4.120 0.047 0.000 0.266 68 V C 0.382 176.234 176.094 -0.404 0.000 1.045 68 V CA -0.507 61.434 62.300 -0.598 0.000 0.899 68 V CB 0.211 31.326 31.823 -1.179 0.000 1.006 68 V HN 0.525 nan 8.190 nan 0.000 0.470 69 E N 4.179 124.197 120.200 -0.304 0.000 2.277 69 E HA 0.598 4.976 4.350 0.047 0.000 0.274 69 E C -1.234 175.184 176.600 -0.304 0.000 1.022 69 E CA -0.352 55.957 56.400 -0.151 0.000 0.853 69 E CB 1.573 31.209 29.700 -0.106 0.000 1.086 69 E HN 0.495 nan 8.360 nan 0.000 0.397 70 F N 0.581 120.527 119.950 -0.007 0.000 2.538 70 F HA 0.169 4.728 4.527 0.053 0.000 0.325 70 F C 0.392 176.220 175.800 0.046 0.000 1.066 70 F CA -1.035 56.983 58.000 0.030 0.000 0.946 70 F CB 1.263 40.279 39.000 0.026 0.000 1.199 70 F HN 0.291 nan 8.300 nan 0.000 0.473 71 D N 1.989 122.516 120.400 0.212 0.000 2.346 71 D HA 0.040 4.709 4.640 0.047 0.000 0.260 71 D C -0.005 176.415 176.300 0.200 0.000 1.252 71 D CA 0.132 54.230 54.000 0.164 0.000 0.895 71 D CB 0.461 41.333 40.800 0.120 0.000 1.097 71 D HN 0.558 nan 8.370 nan 0.000 0.489 72 D N 0.940 121.474 120.400 0.223 0.000 2.463 72 D HA -0.070 4.598 4.640 0.047 0.000 0.224 72 D C 1.085 177.553 176.300 0.280 0.000 1.174 72 D CA -0.160 54.004 54.000 0.274 0.000 0.829 72 D CB -0.210 40.866 40.800 0.461 0.000 0.993 72 D HN 0.212 nan 8.370 nan 0.000 0.497 73 S N -1.226 114.590 115.700 0.193 0.000 2.522 73 S HA 0.006 4.504 4.470 0.047 0.000 0.227 73 S C 0.811 175.489 174.600 0.131 0.000 0.986 73 S CA 0.145 58.443 58.200 0.164 0.000 0.929 73 S CB 0.045 63.313 63.200 0.113 0.000 0.769 73 S HN 0.233 nan 8.310 nan 0.000 0.529 74 Q N 0.067 119.932 119.800 0.109 0.000 2.496 74 Q HA 0.460 4.828 4.340 0.047 0.000 0.286 74 Q C -1.861 174.165 176.000 0.043 0.000 1.103 74 Q CA -0.796 55.049 55.803 0.071 0.000 0.813 74 Q CB 1.493 30.266 28.738 0.059 0.000 1.444 74 Q HN 0.088 nan 8.270 nan 0.000 0.443 75 D N 1.010 121.421 120.400 0.017 0.000 2.435 75 D HA 0.126 4.795 4.640 0.047 0.000 0.230 75 D C -0.231 176.073 176.300 0.005 0.000 1.215 75 D CA 0.454 54.446 54.000 -0.013 0.000 0.947 75 D CB 0.406 41.192 40.800 -0.024 0.000 1.048 75 D HN 0.279 nan 8.370 nan 0.000 0.512 76 K N 1.080 121.490 120.400 0.016 0.000 3.334 76 K HA 0.391 4.740 4.320 0.047 0.000 0.249 76 K C 0.224 176.857 176.600 0.055 0.000 1.231 76 K CA -0.529 55.782 56.287 0.040 0.000 1.266 76 K CB -0.098 32.439 32.500 0.062 0.000 2.012 76 K HN 0.161 nan 8.250 nan 0.000 0.440 77 A N 3.246 126.107 122.820 0.069 0.000 2.489 77 A HA 0.307 4.655 4.320 0.047 0.000 0.289 77 A C 0.051 177.744 177.584 0.181 0.000 1.216 77 A CA -0.129 51.999 52.037 0.153 0.000 0.883 77 A CB -0.837 18.127 19.000 -0.060 0.000 1.110 77 A HN 0.254 nan 8.150 nan 0.000 0.523 78 V N 1.725 121.739 119.914 0.167 0.000 2.823 78 V HA 0.838 4.986 4.120 0.047 0.000 0.312 78 V C -0.855 175.230 176.094 -0.014 0.000 1.072 78 V CA -1.142 61.206 62.300 0.079 0.000 0.937 78 V CB 1.712 33.528 31.823 -0.012 0.000 1.013 78 V HN 0.749 nan 8.190 nan 0.000 0.430 79 L N 4.372 125.539 121.223 -0.093 0.000 2.322 79 L HA 0.859 5.227 4.340 0.047 0.000 0.281 79 L C -0.250 176.504 176.870 -0.194 0.000 1.014 79 L CA 0.127 54.786 54.840 -0.301 0.000 0.815 79 L CB 1.252 42.879 42.059 -0.719 0.000 1.247 79 L HN 1.014 nan 8.230 nan 0.000 0.421 80 K N 2.945 123.228 120.400 -0.194 0.000 2.499 80 K HA 0.918 5.267 4.320 0.047 0.000 0.277 80 K C -0.115 176.397 176.600 -0.147 0.000 1.025 80 K CA -0.679 55.535 56.287 -0.121 0.000 0.900 80 K CB 1.009 33.466 32.500 -0.071 0.000 1.494 80 K HN 0.848 nan 8.250 nan 0.000 0.442 81 G N -0.139 108.601 108.800 -0.099 0.000 2.598 81 G HA2 0.123 4.111 3.960 0.047 0.000 0.244 81 G HA3 0.123 4.111 3.960 0.047 0.000 0.244 81 G C 0.585 175.423 174.900 -0.103 0.000 1.302 81 G CA 0.109 45.161 45.100 -0.080 0.000 0.903 81 G HN 1.538 nan 8.290 nan 0.000 0.575 82 G N -0.693 108.081 108.800 -0.044 0.000 2.611 82 G HA2 -0.081 3.907 3.960 0.047 0.000 0.301 82 G HA3 -0.081 3.907 3.960 0.047 0.000 0.301 82 G C -0.287 174.620 174.900 0.012 0.000 1.233 82 G CA 1.835 46.940 45.100 0.009 0.000 0.993 82 G HN 1.546 nan 8.290 nan 0.000 0.553 83 P HA 0.198 nan 4.420 nan 0.000 0.245 83 P C 0.778 178.047 177.300 -0.051 0.000 1.206 83 P CA 0.477 63.572 63.100 -0.008 0.000 0.781 83 P CB 0.035 31.738 31.700 0.005 0.000 0.994 84 L N 1.909 123.067 121.223 -0.107 0.000 2.326 84 L HA 0.252 4.620 4.340 0.047 0.000 0.278 84 L C 0.559 177.438 176.870 0.015 0.000 1.092 84 L CA -0.733 54.052 54.840 -0.093 0.000 0.810 84 L CB 0.385 42.292 42.059 -0.253 0.000 1.153 84 L HN -0.059 nan 8.230 nan 0.000 0.439 85 D N 2.287 122.741 120.400 0.089 0.000 2.233 85 D HA 0.573 5.241 4.640 0.047 0.000 0.240 85 D C 0.431 176.791 176.300 0.100 0.000 1.074 85 D CA 0.043 54.084 54.000 0.067 0.000 0.838 85 D CB 1.765 42.590 40.800 0.042 0.000 1.124 85 D HN 0.746 nan 8.370 nan 0.000 0.475 86 G N 2.205 111.027 108.800 0.036 0.000 2.584 86 G HA2 0.038 4.027 3.960 0.047 0.000 0.229 86 G HA3 0.038 4.027 3.960 0.047 0.000 0.229 86 G C -0.347 174.575 174.900 0.037 0.000 1.320 86 G CA -0.073 45.021 45.100 -0.009 0.000 0.891 86 G HN 1.297 nan 8.290 nan 0.000 0.573 87 T N -2.478 112.042 114.554 -0.056 0.000 2.876 87 T HA 0.689 5.067 4.350 0.047 0.000 0.289 87 T C -1.130 173.502 174.700 -0.114 0.000 1.014 87 T CA -0.652 61.439 62.100 -0.015 0.000 0.986 87 T CB 2.139 70.963 68.868 -0.074 0.000 1.021 87 T HN 0.947 nan 8.240 nan 0.000 0.458 88 Y N 0.684 120.871 120.300 -0.187 0.000 2.364 88 Y HA 0.609 5.186 4.550 0.046 0.000 0.340 88 Y C 0.553 176.339 175.900 -0.190 0.000 0.975 88 Y CA -1.315 56.668 58.100 -0.195 0.000 1.089 88 Y CB 1.861 40.241 38.460 -0.134 0.000 1.192 88 Y HN 0.668 nan 8.280 nan 0.000 0.454 89 R N 3.022 123.348 120.500 -0.290 0.000 2.312 89 R HA 0.472 4.841 4.340 0.047 0.000 0.311 89 R C -1.127 175.080 176.300 -0.155 0.000 1.004 89 R CA -0.996 54.898 56.100 -0.342 0.000 0.902 89 R CB 0.757 30.575 30.300 -0.803 0.000 1.073 89 R HN 0.699 nan 8.270 nan 0.000 0.457 90 L N 5.744 126.943 121.223 -0.040 0.000 2.462 90 L HA 0.109 4.477 4.340 0.047 0.000 0.272 90 L C 0.436 177.267 176.870 -0.066 0.000 1.166 90 L CA 0.845 55.532 54.840 -0.254 0.000 0.880 90 L CB 0.802 42.567 42.059 -0.489 0.000 1.142 90 L HN 0.873 nan 8.230 nan 0.000 0.473 91 I N 2.401 122.988 120.570 0.028 0.000 4.124 91 I HA 0.192 4.390 4.170 0.047 0.000 0.311 91 I C -0.379 175.858 176.117 0.201 0.000 1.259 91 I CA 0.012 61.436 61.300 0.207 0.000 1.315 91 I CB 0.299 38.484 38.000 0.310 0.000 1.223 91 I HN 0.870 nan 8.210 nan 0.000 0.441 92 Q N 0.470 120.352 119.800 0.136 0.000 2.702 92 Q HA 0.398 4.767 4.340 0.047 0.000 0.289 92 Q C -1.308 174.800 176.000 0.180 0.000 0.923 92 Q CA -0.835 55.087 55.803 0.199 0.000 0.787 92 Q CB 1.341 30.133 28.738 0.089 0.000 1.476 92 Q HN 0.162 nan 8.270 nan 0.000 0.402 93 F N -1.441 118.608 119.950 0.165 0.000 2.603 93 F HA 0.932 5.467 4.527 0.015 0.000 0.317 93 F C -0.720 175.067 175.800 -0.021 0.000 1.066 93 F CA -0.626 57.364 58.000 -0.016 0.000 0.941 93 F CB 1.934 40.876 39.000 -0.096 0.000 1.291 93 F HN 0.895 nan 8.300 nan 0.000 0.472 94 H N -0.965 118.138 119.070 0.055 0.000 2.918 94 H HA 0.599 5.181 4.556 0.045 0.000 0.303 94 H C -2.312 172.794 175.328 -0.370 0.000 1.380 94 H CA -1.180 54.742 56.048 -0.209 0.000 1.134 94 H CB 1.577 31.242 29.762 -0.161 0.000 1.842 94 H HN 0.666 nan 8.280 nan 0.000 0.533 95 F N -0.088 119.821 119.950 -0.067 0.000 2.611 95 F HA 0.474 5.020 4.527 0.031 0.000 0.324 95 F C 0.216 176.066 175.800 0.084 0.000 1.061 95 F CA -0.717 57.336 58.000 0.088 0.000 0.954 95 F CB 1.877 40.984 39.000 0.178 0.000 1.301 95 F HN 0.392 nan 8.300 nan 0.000 0.482 96 H N 0.195 119.584 119.070 0.531 0.000 2.538 96 H HA 0.405 4.991 4.556 0.049 0.000 0.353 96 H C -1.405 174.254 175.328 0.553 0.000 1.109 96 H CA -0.910 55.357 56.048 0.366 0.000 1.192 96 H CB 2.058 31.989 29.762 0.283 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.310 122.847 121.300 0.395 0.000 2.988 97 W HA 0.651 5.346 4.660 0.058 0.000 0.355 97 W C -0.902 175.816 176.519 0.331 0.000 1.233 97 W CA -1.369 56.170 57.345 0.323 0.000 1.176 97 W CB 0.500 30.180 29.460 0.367 0.000 1.477 97 W HN 0.693 nan 8.180 nan 0.000 0.582 98 G N -0.163 108.917 108.800 0.467 0.000 2.521 98 G HA2 0.417 4.405 3.960 0.047 0.000 0.323 98 G HA3 0.417 4.405 3.960 0.047 0.000 0.323 98 G C 0.327 175.450 174.900 0.371 0.000 1.211 98 G CA -0.392 44.928 45.100 0.367 0.000 0.979 98 G HN 0.953 nan 8.290 nan 0.000 0.490 99 S N -1.331 114.544 115.700 0.291 0.000 2.496 99 S HA 0.249 4.747 4.470 0.047 0.000 0.224 99 S C 0.649 175.353 174.600 0.173 0.000 0.996 99 S CA 0.182 58.518 58.200 0.226 0.000 0.927 99 S CB -0.363 62.950 63.200 0.188 0.000 0.774 99 S HN 0.340 nan 8.310 nan 0.000 0.524 100 L N 0.284 121.602 121.223 0.158 0.000 2.415 100 L HA 0.501 4.869 4.340 0.047 0.000 0.256 100 L C -0.237 176.683 176.870 0.083 0.000 1.010 100 L CA -0.921 53.981 54.840 0.103 0.000 0.826 100 L CB 1.474 43.583 42.059 0.084 0.000 1.405 100 L HN -0.224 nan 8.230 nan 0.000 0.410 101 D N 1.091 121.520 120.400 0.049 0.000 2.264 101 D HA -0.063 4.605 4.640 0.047 0.000 0.208 101 D C 1.761 178.064 176.300 0.005 0.000 0.966 101 D CA 1.230 55.248 54.000 0.030 0.000 0.864 101 D CB 0.114 40.922 40.800 0.012 0.000 0.933 101 D HN 0.810 nan 8.370 nan 0.000 0.499 102 G N -0.108 108.690 108.800 -0.003 0.000 2.848 102 G HA2 -0.029 3.960 3.960 0.047 0.000 0.208 102 G HA3 -0.029 3.960 3.960 0.047 0.000 0.208 102 G C 0.413 175.266 174.900 -0.079 0.000 1.152 102 G CA 0.066 45.142 45.100 -0.041 0.000 0.789 102 G HN 0.370 nan 8.290 nan 0.000 0.531 103 Q N -3.666 116.087 119.800 -0.078 0.000 2.575 103 Q HA 0.578 4.946 4.340 0.047 0.000 0.290 103 Q C 0.041 175.892 176.000 -0.249 0.000 0.963 103 Q CA -0.513 55.147 55.803 -0.239 0.000 0.783 103 Q CB 1.338 29.982 28.738 -0.157 0.000 1.467 103 Q HN 0.388 nan 8.270 nan 0.000 0.402 104 G N 0.472 108.864 108.800 -0.679 0.000 3.302 104 G HA2 -0.150 3.838 3.960 0.047 0.000 0.216 104 G HA3 -0.150 3.838 3.960 0.047 0.000 0.216 104 G C 0.093 174.814 174.900 -0.299 0.000 1.008 104 G CA 0.116 44.970 45.100 -0.410 0.000 0.852 104 G HN 1.143 nan 8.290 nan 0.000 0.485 105 S N 0.349 115.917 115.700 -0.220 0.000 2.614 105 S HA 0.625 5.123 4.470 0.047 0.000 0.265 105 S C 0.833 175.419 174.600 -0.024 0.000 1.303 105 S CA 0.571 58.816 58.200 0.074 0.000 1.000 105 S CB 2.125 65.522 63.200 0.329 0.000 0.935 105 S HN 0.333 nan 8.310 nan 0.000 0.551 106 E N 0.720 121.017 120.200 0.162 0.000 2.052 106 E HA 0.042 4.420 4.350 0.047 0.000 0.192 106 E C -0.103 176.492 176.600 -0.009 0.000 0.958 106 E CA 0.374 56.831 56.400 0.093 0.000 0.835 106 E CB -0.368 29.334 29.700 0.003 0.000 0.811 106 E HN 0.790 nan 8.360 nan 0.000 0.462 107 H N 0.875 120.046 119.070 0.168 0.000 2.852 107 H HA 0.068 4.652 4.556 0.046 0.000 0.362 107 H C 0.119 175.596 175.328 0.249 0.000 1.122 107 H CA 0.656 56.819 56.048 0.192 0.000 1.419 107 H CB 0.589 30.502 29.762 0.251 0.000 1.401 107 H HN 0.090 nan 8.280 nan 0.000 0.609 108 T N -1.066 113.608 114.554 0.200 0.000 2.916 108 T HA 0.626 5.004 4.350 0.047 0.000 0.292 108 T C -0.821 173.862 174.700 -0.030 0.000 1.055 108 T CA -1.039 61.078 62.100 0.028 0.000 1.009 108 T CB 1.335 70.173 68.868 -0.050 0.000 1.118 108 T HN 0.290 nan 8.240 nan 0.000 0.497 109 V N 2.377 122.216 119.914 -0.125 0.000 2.376 109 V HA 0.346 4.495 4.120 0.047 0.000 0.287 109 V C -0.565 175.440 176.094 -0.147 0.000 1.015 109 V CA -0.671 61.532 62.300 -0.162 0.000 0.834 109 V CB 0.914 32.682 31.823 -0.091 0.000 1.001 109 V HN 1.116 nan 8.190 nan 0.000 0.428 110 D N 4.813 125.126 120.400 -0.144 0.000 2.701 110 D HA -0.188 4.481 4.640 0.047 0.000 0.235 110 D C 1.048 177.297 176.300 -0.086 0.000 1.155 110 D CA 0.987 54.934 54.000 -0.088 0.000 0.649 110 D CB -0.449 40.322 40.800 -0.048 0.000 1.050 110 D HN 0.824 nan 8.370 nan 0.000 0.425 111 K N -2.786 117.556 120.400 -0.097 0.000 3.547 111 K HA -0.263 4.085 4.320 0.047 0.000 0.309 111 K C 0.564 177.088 176.600 -0.127 0.000 1.324 111 K CA 1.180 57.412 56.287 -0.091 0.000 0.988 111 K CB -1.291 31.169 32.500 -0.066 0.000 1.261 111 K HN 0.576 nan 8.250 nan 0.000 0.444 112 K N 2.409 122.705 120.400 -0.174 0.000 2.368 112 K HA 0.102 4.450 4.320 0.047 0.000 0.282 112 K C -0.402 176.008 176.600 -0.316 0.000 1.035 112 K CA 0.132 56.260 56.287 -0.266 0.000 0.973 112 K CB 0.496 32.779 32.500 -0.362 0.000 0.957 112 K HN -0.020 nan 8.250 nan 0.000 0.474 113 K N 3.909 124.123 120.400 -0.309 0.000 2.211 113 K HA 0.151 4.500 4.320 0.047 0.000 0.275 113 K C -0.781 175.611 176.600 -0.346 0.000 1.024 113 K CA -0.526 55.585 56.287 -0.293 0.000 0.887 113 K CB 0.756 33.074 32.500 -0.303 0.000 1.084 113 K HN 0.394 nan 8.250 nan 0.000 0.463 114 Y N 0.290 120.462 120.300 -0.214 0.000 2.295 114 Y HA 0.068 4.647 4.550 0.048 0.000 0.331 114 Y C 1.571 177.438 175.900 -0.055 0.000 1.311 114 Y CA 0.019 58.049 58.100 -0.116 0.000 1.430 114 Y CB 0.809 39.227 38.460 -0.070 0.000 1.339 114 Y HN 0.731 nan 8.280 nan 0.000 0.552 115 A N 1.023 123.958 122.820 0.192 0.000 2.015 115 A HA 0.344 4.692 4.320 0.047 0.000 0.219 115 A C 0.828 178.538 177.584 0.211 0.000 1.163 115 A CA 1.580 53.698 52.037 0.135 0.000 0.646 115 A CB -0.530 18.534 19.000 0.107 0.000 0.806 115 A HN 0.774 nan 8.150 nan 0.000 0.448 116 A N -1.791 121.205 122.820 0.294 0.000 2.540 116 A HA 0.658 5.007 4.320 0.047 0.000 0.291 116 A C -1.085 176.758 177.584 0.431 0.000 1.083 116 A CA -0.212 52.067 52.037 0.404 0.000 0.650 116 A CB 0.653 19.932 19.000 0.465 0.000 1.292 116 A HN 0.213 nan 8.150 nan 0.000 0.435 117 E N -0.008 120.471 120.200 0.465 0.000 2.278 117 E HA 0.493 4.872 4.350 0.047 0.000 0.272 117 E C -1.950 174.793 176.600 0.239 0.000 0.890 117 E CA -0.672 55.922 56.400 0.324 0.000 0.770 117 E CB 1.719 31.570 29.700 0.251 0.000 1.212 117 E HN 0.754 nan 8.360 nan 0.000 0.415 118 L N 4.874 126.179 121.223 0.138 0.000 2.290 118 L HA 0.357 4.726 4.340 0.047 0.000 0.284 118 L C -1.329 175.503 176.870 -0.063 0.000 1.078 118 L CA 0.085 54.828 54.840 -0.162 0.000 0.815 118 L CB 0.630 42.602 42.059 -0.145 0.000 1.162 118 L HN 0.614 nan 8.230 nan 0.000 0.435 119 H N 5.730 124.662 119.070 -0.229 0.000 2.551 119 H HA 0.440 5.024 4.556 0.047 0.000 0.321 119 H C -0.972 174.237 175.328 -0.197 0.000 1.028 119 H CA -0.893 55.062 56.048 -0.154 0.000 1.215 119 H CB 1.223 30.862 29.762 -0.204 0.000 1.414 119 H HN 0.498 nan 8.280 nan 0.000 0.480 120 L N 4.774 126.038 121.223 0.068 0.000 2.262 120 L HA 0.252 4.620 4.340 0.047 0.000 0.288 120 L C -0.398 176.453 176.870 -0.030 0.000 1.035 120 L CA -0.640 54.216 54.840 0.028 0.000 0.820 120 L CB 1.117 43.231 42.059 0.092 0.000 1.204 120 L HN 0.355 nan 8.230 nan 0.000 0.424 121 V N 2.802 122.658 119.914 -0.097 0.000 2.439 121 V HA 0.393 4.541 4.120 0.047 0.000 0.282 121 V C -0.529 175.483 176.094 -0.136 0.000 1.039 121 V CA -0.611 61.690 62.300 0.002 0.000 0.913 121 V CB 0.936 32.863 31.823 0.174 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.460 122 H N 3.204 122.373 119.070 0.165 0.000 2.806 122 H HA 0.595 5.180 4.556 0.049 0.000 0.367 122 H C -0.852 174.696 175.328 0.366 0.000 1.136 122 H CA -0.706 55.459 56.048 0.195 0.000 1.178 122 H CB 1.482 31.304 29.762 0.101 0.000 1.718 122 H HN 0.801 nan 8.280 nan 0.000 0.540 123 W N 1.572 123.089 121.300 0.361 0.000 2.666 123 W HA 0.446 5.132 4.660 0.044 0.000 0.334 123 W C -0.717 175.807 176.519 0.009 0.000 1.051 123 W CA -0.890 56.595 57.345 0.233 0.000 1.224 123 W CB 1.010 30.612 29.460 0.237 0.000 1.405 123 W HN 0.469 nan 8.180 nan 0.000 0.513 124 N N 3.223 121.886 118.700 -0.062 0.000 2.427 124 N HA 0.002 4.770 4.740 0.047 0.000 0.269 124 N C 0.497 175.860 175.510 -0.243 0.000 1.235 124 N CA 0.538 53.176 53.050 -0.687 0.000 0.934 124 N CB 0.849 38.969 38.487 -0.611 0.000 1.121 124 N HN 0.542 nan 8.380 nan 0.000 0.480 128 Y N 1.669 122.013 120.300 0.074 0.000 2.458 128 Y HA 0.356 4.934 4.550 0.046 0.000 0.256 128 Y C 1.772 177.721 175.900 0.082 0.000 1.159 128 Y CA 0.537 58.672 58.100 0.060 0.000 1.261 128 Y CB 1.115 39.589 38.460 0.024 0.000 1.119 128 Y HN 0.464 nan 8.280 nan 0.000 0.524 129 G N 0.576 109.549 108.800 0.290 0.000 2.550 129 G HA2 -0.344 3.644 3.960 0.047 0.000 0.233 129 G HA3 -0.344 3.644 3.960 0.047 0.000 0.233 129 G C -0.014 174.928 174.900 0.070 0.000 1.170 129 G CA 0.776 46.010 45.100 0.224 0.000 0.693 129 G HN 0.494 nan 8.290 nan 0.000 0.512 130 D N -1.991 118.265 120.400 -0.241 0.000 2.643 130 D HA 0.554 5.222 4.640 0.047 0.000 0.283 130 D C 0.590 176.362 176.300 -0.880 0.000 1.242 130 D CA -0.316 53.172 54.000 -0.853 0.000 0.863 130 D CB -0.151 40.407 40.800 -0.403 0.000 1.382 130 D HN 0.250 nan 8.370 nan 0.000 0.444 131 F N 0.693 119.919 119.950 -1.206 0.000 2.134 131 F HA 0.089 4.646 4.527 0.051 0.000 0.299 131 F C 2.135 177.749 175.800 -0.310 0.000 1.097 131 F CA 2.368 59.939 58.000 -0.714 0.000 1.264 131 F CB -0.326 38.331 39.000 -0.572 0.000 1.001 131 F HN 0.492 nan 8.300 nan 0.000 0.479 132 G N 0.313 109.042 108.800 -0.118 0.000 2.422 132 G HA2 -0.223 3.765 3.960 0.047 0.000 0.218 132 G HA3 -0.223 3.765 3.960 0.047 0.000 0.218 132 G C 1.792 176.584 174.900 -0.179 0.000 1.146 132 G CA 0.604 45.644 45.100 -0.100 0.000 0.769 132 G HN 0.198 nan 8.290 nan 0.000 0.547 133 K N 0.600 120.897 120.400 -0.171 0.000 2.116 133 K HA 0.158 4.507 4.320 0.047 0.000 0.203 133 K C 2.917 179.371 176.600 -0.243 0.000 1.052 133 K CA 0.908 57.102 56.287 -0.154 0.000 0.952 133 K CB -0.399 32.064 32.500 -0.061 0.000 0.729 133 K HN 0.238 nan 8.250 nan 0.000 0.446 134 A N 1.428 124.125 122.820 -0.206 0.000 1.978 134 A HA -0.120 4.228 4.320 0.047 0.000 0.220 134 A C 1.984 179.365 177.584 -0.337 0.000 1.170 134 A CA 1.746 53.658 52.037 -0.208 0.000 0.636 134 A CB -0.608 18.424 19.000 0.053 0.000 0.810 134 A HN 0.172 nan 8.150 nan 0.000 0.448 135 V N -2.764 116.896 119.914 -0.424 0.000 3.602 135 V HA 0.082 4.230 4.120 0.047 0.000 0.289 135 V C 0.897 176.845 176.094 -0.243 0.000 1.265 135 V CA 0.908 62.989 62.300 -0.365 0.000 1.202 135 V CB -0.965 30.578 31.823 -0.466 0.000 1.012 135 V HN 0.602 nan 8.190 nan 0.000 0.431 136 Q N 0.222 119.868 119.800 -0.257 0.000 2.198 136 Q HA 0.323 4.691 4.340 0.047 0.000 0.209 136 Q C -0.238 175.615 176.000 -0.246 0.000 0.848 136 Q CA -0.050 55.629 55.803 -0.207 0.000 0.974 136 Q CB 0.584 29.215 28.738 -0.179 0.000 1.115 136 Q HN 0.671 nan 8.270 nan 0.000 0.494 137 Q N 0.342 119.954 119.800 -0.313 0.000 2.377 137 Q HA 0.258 4.626 4.340 0.047 0.000 0.271 137 Q C -2.140 173.768 176.000 -0.153 0.000 1.077 137 Q CA -2.233 53.370 55.803 -0.333 0.000 0.820 137 Q CB 1.486 29.759 28.738 -0.775 0.000 1.347 137 Q HN -0.123 nan 8.270 nan 0.000 0.444 138 P HA -0.102 nan 4.420 nan 0.000 0.226 138 P C 0.085 177.407 177.300 0.037 0.000 1.153 138 P CA 1.177 64.272 63.100 -0.007 0.000 0.777 138 P CB 0.318 32.026 31.700 0.013 0.000 0.794 139 D N -1.756 118.694 120.400 0.083 0.000 2.696 139 D HA 0.159 4.827 4.640 0.047 0.000 0.269 139 D C 1.419 177.886 176.300 0.278 0.000 1.319 139 D CA -0.526 53.583 54.000 0.181 0.000 0.826 139 D CB -0.866 40.061 40.800 0.212 0.000 1.086 139 D HN 0.002 nan 8.370 nan 0.000 0.481 140 G N 0.058 108.947 108.800 0.149 0.000 2.551 140 G HA2 0.214 4.202 3.960 0.047 0.000 0.216 140 G HA3 0.214 4.202 3.960 0.047 0.000 0.216 140 G C 0.533 175.578 174.900 0.242 0.000 1.137 140 G CA 0.185 45.385 45.100 0.167 0.000 0.798 140 G HN 0.283 nan 8.290 nan 0.000 0.536 141 L N -0.290 121.077 121.223 0.240 0.000 2.371 141 L HA 0.753 5.121 4.340 0.047 0.000 0.262 141 L C -0.759 176.189 176.870 0.130 0.000 1.006 141 L CA -1.187 53.805 54.840 0.253 0.000 0.818 141 L CB 2.517 44.616 42.059 0.066 0.000 1.354 141 L HN -0.015 nan 8.230 nan 0.000 0.415 142 A N 1.870 124.710 122.820 0.033 0.000 2.353 142 A HA 0.746 5.094 4.320 0.047 0.000 0.299 142 A C -1.077 176.365 177.584 -0.237 0.000 1.089 142 A CA -0.454 51.372 52.037 -0.351 0.000 0.736 142 A CB 1.542 20.057 19.000 -0.809 0.000 1.195 142 A HN 0.333 nan 8.150 nan 0.000 0.447 143 V N 3.328 122.923 119.914 -0.533 0.000 2.370 143 V HA 0.360 4.508 4.120 0.047 0.000 0.283 143 V C -0.375 175.515 176.094 -0.339 0.000 1.023 143 V CA -0.515 61.464 62.300 -0.535 0.000 0.857 143 V CB 1.255 32.350 31.823 -1.214 0.000 0.985 143 V HN 0.796 nan 8.190 nan 0.000 0.443 144 L N 5.415 126.603 121.223 -0.058 0.000 2.261 144 L HA 0.762 5.130 4.340 0.047 0.000 0.289 144 L C 0.586 177.527 176.870 0.118 0.000 1.059 144 L CA 0.430 55.272 54.840 0.003 0.000 0.816 144 L CB 0.619 42.703 42.059 0.043 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.349 115.249 108.800 0.167 0.000 2.372 145 G HA2 0.651 4.639 3.960 0.047 0.000 0.323 145 G HA3 0.651 4.639 3.960 0.047 0.000 0.323 145 G C -0.957 173.917 174.900 -0.043 0.000 1.152 145 G CA -0.457 44.783 45.100 0.233 0.000 0.906 145 G HN 0.592 nan 8.290 nan 0.000 0.460 146 I N 1.442 121.974 120.570 -0.062 0.000 2.499 146 I HA 0.330 4.529 4.170 0.047 0.000 0.288 146 I C -0.826 175.206 176.117 -0.141 0.000 1.048 146 I CA -0.703 60.514 61.300 -0.139 0.000 1.062 146 I CB 2.153 40.144 38.000 -0.015 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.673 125.594 119.950 -0.048 0.000 2.389 147 F HA 0.397 4.952 4.527 0.047 0.000 0.337 147 F C -0.030 175.707 175.800 -0.104 0.000 1.112 147 F CA -0.431 57.450 58.000 -0.198 0.000 1.192 147 F CB 0.555 39.046 39.000 -0.848 0.000 1.185 147 F HN 0.145 nan 8.300 nan 0.000 0.552 148 L N 3.309 124.666 121.223 0.224 0.000 2.313 148 L HA 0.440 4.808 4.340 0.047 0.000 0.283 148 L C -0.272 176.739 176.870 0.236 0.000 1.013 148 L CA -0.648 54.310 54.840 0.197 0.000 0.816 148 L CB 1.585 43.768 42.059 0.207 0.000 1.236 148 L HN 0.598 nan 8.230 nan 0.000 0.419 149 K N 1.964 122.481 120.400 0.196 0.000 2.267 149 K HA 0.792 5.140 4.320 0.047 0.000 0.246 149 K C -1.222 175.429 176.600 0.084 0.000 0.954 149 K CA -0.909 55.494 56.287 0.193 0.000 0.824 149 K CB 2.042 34.679 32.500 0.227 0.000 1.167 149 K HN 0.170 nan 8.250 nan 0.000 0.431 150 V N 1.979 121.924 119.914 0.051 0.000 2.385 150 V HA 0.480 4.628 4.120 0.047 0.000 0.269 150 V C 0.458 176.558 176.094 0.010 0.000 1.043 150 V CA 0.519 62.823 62.300 0.006 0.000 0.906 150 V CB 0.237 32.055 31.823 -0.009 0.000 0.995 150 V HN 1.098 nan 8.190 nan 0.000 0.467 151 G N 3.730 112.531 108.800 0.001 0.000 3.078 151 G HA2 0.302 4.290 3.960 0.047 0.000 0.131 151 G HA3 0.302 4.290 3.960 0.047 0.000 0.131 151 G C -0.049 174.849 174.900 -0.003 0.000 1.219 151 G CA 0.304 45.407 45.100 0.004 0.000 1.319 151 G HN 0.791 nan 8.290 nan 0.000 0.653 152 S N 0.471 116.173 115.700 0.003 0.000 2.585 152 S HA 0.648 5.146 4.470 0.047 0.000 0.273 152 S C 0.560 175.159 174.600 -0.003 0.000 1.339 152 S CA 0.497 58.698 58.200 0.001 0.000 1.028 152 S CB 1.236 64.440 63.200 0.007 0.000 0.906 152 S HN 1.737 nan 8.310 nan 0.000 0.528 153 A N 1.283 124.100 122.820 -0.005 0.000 2.386 153 A HA 0.505 4.853 4.320 0.047 0.000 0.248 153 A C 0.234 177.825 177.584 0.011 0.000 1.082 153 A CA -0.501 51.532 52.037 -0.008 0.000 0.789 153 A CB 0.017 19.013 19.000 -0.008 0.000 1.025 153 A HN 0.818 nan 8.150 nan 0.000 0.490 154 K N 2.108 122.520 120.400 0.019 0.000 2.292 154 K HA 0.458 4.807 4.320 0.047 0.000 0.270 154 K C -2.348 174.293 176.600 0.068 0.000 1.062 154 K CA -2.070 54.246 56.287 0.049 0.000 0.916 154 K CB 1.103 33.643 32.500 0.068 0.000 1.166 154 K HN 0.276 nan 8.250 nan 0.000 0.458 155 P HA -0.080 nan 4.420 nan 0.000 0.216 155 P C 0.839 178.206 177.300 0.112 0.000 1.150 155 P CA 0.983 64.124 63.100 0.069 0.000 0.837 155 P CB 0.321 32.050 31.700 0.048 0.000 0.786 156 G N -0.747 108.127 108.800 0.124 0.000 2.598 156 G HA2 -0.167 3.821 3.960 0.047 0.000 0.215 156 G HA3 -0.167 3.821 3.960 0.047 0.000 0.215 156 G C 1.265 176.383 174.900 0.363 0.000 1.131 156 G CA 0.140 45.345 45.100 0.176 0.000 0.785 156 G HN 0.222 nan 8.290 nan 0.000 0.539 157 L N -0.278 121.121 121.223 0.294 0.000 2.416 157 L HA 0.277 4.645 4.340 0.047 0.000 0.216 157 L C 2.508 179.535 176.870 0.262 0.000 1.098 157 L CA 1.048 56.085 54.840 0.329 0.000 0.840 157 L CB -0.030 42.154 42.059 0.208 0.000 0.981 157 L HN 0.169 nan 8.230 nan 0.000 0.462 158 Q N 0.327 120.246 119.800 0.197 0.000 2.135 158 Q HA -0.247 4.121 4.340 0.047 0.000 0.204 158 Q C 2.156 178.256 176.000 0.166 0.000 0.981 158 Q CA 1.876 57.760 55.803 0.134 0.000 0.856 158 Q CB -0.105 28.692 28.738 0.097 0.000 0.902 158 Q HN 0.430 nan 8.270 nan 0.000 0.425 159 K N -1.232 119.328 120.400 0.268 0.000 2.147 159 K HA -0.092 4.257 4.320 0.047 0.000 0.205 159 K C 1.881 178.674 176.600 0.322 0.000 1.049 159 K CA 1.212 57.681 56.287 0.304 0.000 0.936 159 K CB -0.018 32.717 32.500 0.390 0.000 0.722 159 K HN 0.061 nan 8.250 nan 0.000 0.446 160 V N 0.681 120.741 119.914 0.244 0.000 2.307 160 V HA -0.210 3.939 4.120 0.047 0.000 0.245 160 V C 2.187 178.194 176.094 -0.146 0.000 1.045 160 V CA 1.840 64.116 62.300 -0.040 0.000 1.024 160 V CB -0.244 31.584 31.823 0.007 0.000 0.651 160 V HN 0.272 nan 8.190 nan 0.000 0.449 161 V N -2.000 117.905 119.914 -0.015 0.000 2.626 161 V HA -0.147 4.001 4.120 0.047 0.000 0.252 161 V C 1.886 177.930 176.094 -0.084 0.000 1.067 161 V CA 2.066 64.329 62.300 -0.061 0.000 1.081 161 V CB -0.807 31.013 31.823 -0.006 0.000 0.686 161 V HN 0.450 nan 8.190 nan 0.000 0.468 162 D N 0.133 120.518 120.400 -0.025 0.000 2.348 162 D HA -0.004 4.664 4.640 0.047 0.000 0.216 162 D C 1.882 178.160 176.300 -0.036 0.000 0.970 162 D CA 1.282 55.273 54.000 -0.014 0.000 0.889 162 D CB 0.881 41.703 40.800 0.035 0.000 0.912 162 D HN 0.488 nan 8.370 nan 0.000 0.524 163 V N 0.258 120.119 119.914 -0.087 0.000 3.644 163 V HA 0.055 4.203 4.120 0.047 0.000 0.267 163 V C 1.981 177.937 176.094 -0.230 0.000 1.277 163 V CA 0.215 62.440 62.300 -0.124 0.000 1.096 163 V CB -0.017 31.732 31.823 -0.123 0.000 0.828 163 V HN 0.090 nan 8.190 nan 0.000 0.446 164 L N 1.225 122.269 121.223 -0.299 0.000 2.127 164 L HA -0.188 4.180 4.340 0.047 0.000 0.211 164 L C 2.297 179.046 176.870 -0.202 0.000 1.089 164 L CA 2.263 56.895 54.840 -0.346 0.000 0.757 164 L CB -0.812 41.020 42.059 -0.379 0.000 0.899 164 L HN 0.616 nan 8.230 nan 0.000 0.434 165 D N -0.641 119.676 120.400 -0.137 0.000 2.221 165 D HA -0.210 4.459 4.640 0.047 0.000 0.204 165 D C 1.955 178.205 176.300 -0.083 0.000 0.982 165 D CA 1.275 55.222 54.000 -0.089 0.000 0.857 165 D CB -0.125 40.638 40.800 -0.062 0.000 0.934 165 D HN 0.325 nan 8.370 nan 0.000 0.475 166 S N -0.056 115.585 115.700 -0.098 0.000 2.575 166 S HA 0.055 4.553 4.470 0.047 0.000 0.215 166 S C 1.191 175.736 174.600 -0.091 0.000 0.966 166 S CA -0.284 57.869 58.200 -0.079 0.000 0.911 166 S CB -0.729 62.432 63.200 -0.065 0.000 0.780 166 S HN 0.581 nan 8.310 nan 0.000 0.514 167 I N -2.020 118.476 120.570 -0.124 0.000 2.998 167 I HA 0.522 4.720 4.170 0.047 0.000 0.338 167 I C 0.884 176.945 176.117 -0.093 0.000 1.413 167 I CA -0.766 60.465 61.300 -0.115 0.000 0.880 167 I CB 0.591 38.496 38.000 -0.159 0.000 2.051 167 I HN -0.065 nan 8.210 nan 0.000 0.561 168 K N 1.576 121.935 120.400 -0.068 0.000 2.097 168 K HA -0.019 4.329 4.320 0.047 0.000 0.205 168 K C 0.625 177.211 176.600 -0.023 0.000 1.050 168 K CA 1.769 58.027 56.287 -0.047 0.000 0.938 168 K CB 0.166 32.646 32.500 -0.033 0.000 0.718 168 K HN 0.715 nan 8.250 nan 0.000 0.442 169 T N -1.410 113.133 114.554 -0.018 0.000 2.932 169 T HA 0.242 4.620 4.350 0.047 0.000 0.289 169 T C -0.696 174.004 174.700 0.000 0.000 1.039 169 T CA -1.087 61.013 62.100 0.001 0.000 1.024 169 T CB 1.937 70.807 68.868 0.003 0.000 1.090 169 T HN 0.049 nan 8.240 nan 0.000 0.496 170 K N 0.376 120.787 120.400 0.018 0.000 2.504 170 K HA 0.263 4.611 4.320 0.047 0.000 0.278 170 K C 1.398 177.993 176.600 -0.007 0.000 1.025 170 K CA 1.449 57.742 56.287 0.011 0.000 1.093 170 K CB -0.755 31.760 32.500 0.025 0.000 0.873 170 K HN 1.150 nan 8.250 nan 0.000 0.483 171 G N 3.109 111.897 108.800 -0.020 0.000 2.175 171 G HA2 -0.260 3.728 3.960 0.047 0.000 0.244 171 G HA3 -0.260 3.728 3.960 0.047 0.000 0.244 171 G C -0.260 174.622 174.900 -0.030 0.000 0.982 171 G CA 0.108 45.193 45.100 -0.025 0.000 0.641 171 G HN 0.599 nan 8.290 nan 0.000 0.527 172 K N 1.148 121.528 120.400 -0.034 0.000 2.218 172 K HA 0.563 4.912 4.320 0.047 0.000 0.276 172 K C 0.409 176.975 176.600 -0.058 0.000 1.022 172 K CA 0.490 56.752 56.287 -0.042 0.000 0.946 172 K CB 1.228 33.702 32.500 -0.044 0.000 1.000 172 K HN 0.500 nan 8.250 nan 0.000 0.468 173 S N 0.311 115.976 115.700 -0.058 0.000 2.627 173 S HA 0.839 5.337 4.470 0.047 0.000 0.283 173 S C -1.251 173.310 174.600 -0.066 0.000 1.127 173 S CA -1.002 57.156 58.200 -0.071 0.000 0.863 173 S CB 2.139 65.303 63.200 -0.060 0.000 1.121 173 S HN 0.637 nan 8.310 nan 0.000 0.479 174 A N 1.293 124.069 122.820 -0.074 0.000 2.515 174 A HA 0.666 5.014 4.320 0.047 0.000 0.298 174 A C -0.747 176.837 177.584 0.001 0.000 1.059 174 A CA -0.840 51.173 52.037 -0.040 0.000 0.698 174 A CB 0.965 19.936 19.000 -0.049 0.000 1.289 174 A HN 0.991 nan 8.150 nan 0.000 0.404 175 D N -0.385 120.031 120.400 0.025 0.000 2.423 175 D HA 0.237 4.905 4.640 0.047 0.000 0.238 175 D C -1.041 175.350 176.300 0.151 0.000 1.142 175 D CA 0.390 54.419 54.000 0.049 0.000 0.884 175 D CB 1.058 41.871 40.800 0.021 0.000 1.199 175 D HN 0.294 nan 8.370 nan 0.000 0.438 176 F N 1.123 121.019 119.950 -0.090 0.000 2.824 176 F HA 0.115 4.797 4.527 0.258 0.000 0.368 176 F C -0.474 175.280 175.800 -0.077 0.000 1.398 176 F CA -0.449 57.495 58.000 -0.094 0.000 1.142 176 F CB 0.534 39.440 39.000 -0.158 0.000 1.997 176 F HN 0.391 nan 8.300 nan 0.000 0.598 177 T N -1.714 112.737 114.554 -0.171 0.000 2.902 177 T HA 0.356 4.734 4.350 0.047 0.000 0.280 177 T C 0.541 175.130 174.700 -0.186 0.000 0.992 177 T CA -0.196 61.819 62.100 -0.142 0.000 1.015 177 T CB 1.303 70.127 68.868 -0.073 0.000 1.044 177 T HN 0.448 nan 8.240 nan 0.000 0.520 178 N N -1.481 117.162 118.700 -0.094 0.000 2.708 178 N HA -0.188 4.580 4.740 0.047 0.000 0.251 178 N C -0.874 174.598 175.510 -0.062 0.000 1.123 178 N CA 0.443 53.456 53.050 -0.061 0.000 0.739 178 N CB -1.673 36.773 38.487 -0.069 0.000 1.113 178 N HN 0.631 nan 8.380 nan 0.000 0.561 179 F N 1.757 121.585 119.950 -0.203 0.000 2.456 179 F HA 0.262 4.682 4.527 -0.179 0.000 0.358 179 F C 0.412 176.291 175.800 0.133 0.000 1.095 179 F CA -0.701 57.245 58.000 -0.090 0.000 1.216 179 F CB 0.634 39.580 39.000 -0.090 0.000 1.125 179 F HN -0.032 nan 8.300 nan 0.000 0.549 180 D N 8.597 128.509 120.400 -0.814 0.000 2.427 180 D HA 0.281 4.949 4.640 0.047 0.000 0.226 180 D C -1.882 174.093 176.300 -0.542 0.000 1.076 180 D CA -2.430 51.314 54.000 -0.427 0.000 0.849 180 D CB 1.678 42.315 40.800 -0.273 0.000 1.052 180 D HN 0.280 nan 8.370 nan 0.000 0.515 181 P HA -0.013 nan 4.420 nan 0.000 0.237 181 P C 1.020 178.354 177.300 0.057 0.000 1.178 181 P CA 0.231 63.347 63.100 0.028 0.000 0.766 181 P CB 0.447 32.133 31.700 -0.024 0.000 0.876 182 R N 0.012 120.557 120.500 0.075 0.000 2.159 182 R HA -0.049 4.319 4.340 0.047 0.000 0.237 182 R C 2.410 178.727 176.300 0.028 0.000 1.131 182 R CA 1.393 57.548 56.100 0.092 0.000 0.982 182 R CB -1.113 29.222 30.300 0.058 0.000 0.868 182 R HN 0.237 nan 8.270 nan 0.000 0.453 183 G N 0.230 109.014 108.800 -0.026 0.000 2.776 183 G HA2 -0.086 3.902 3.960 0.047 0.000 0.209 183 G HA3 -0.086 3.902 3.960 0.047 0.000 0.209 183 G C 1.111 176.056 174.900 0.075 0.000 1.145 183 G CA 0.129 45.231 45.100 0.003 0.000 0.791 183 G HN 0.185 nan 8.290 nan 0.000 0.530 184 L N -0.157 121.117 121.223 0.085 0.000 2.693 184 L HA 0.388 4.756 4.340 0.047 0.000 0.235 184 L C 0.510 177.423 176.870 0.071 0.000 1.127 184 L CA -0.200 54.703 54.840 0.106 0.000 0.914 184 L CB 0.142 42.240 42.059 0.064 0.000 1.193 184 L HN 0.051 nan 8.230 nan 0.000 0.502 185 L N 1.551 122.806 121.223 0.054 0.000 2.375 185 L HA 0.362 4.731 4.340 0.047 0.000 0.271 185 L C -1.898 174.986 176.870 0.022 0.000 1.107 185 L CA -1.774 53.085 54.840 0.032 0.000 0.806 185 L CB 0.489 42.556 42.059 0.014 0.000 1.146 185 L HN -0.155 nan 8.230 nan 0.000 0.447 186 P HA 0.171 nan 4.420 nan 0.000 0.282 186 P C -0.027 177.266 177.300 -0.011 0.000 1.287 186 P CA -0.474 62.629 63.100 0.005 0.000 0.792 186 P CB 1.017 32.717 31.700 0.001 0.000 1.163 187 E N -0.381 119.809 120.200 -0.016 0.000 2.051 187 E HA -0.070 4.308 4.350 0.047 0.000 0.192 187 E C 0.846 177.424 176.600 -0.037 0.000 0.991 187 E CA 1.204 57.590 56.400 -0.025 0.000 0.799 187 E CB -0.212 29.474 29.700 -0.024 0.000 0.748 187 E HN 0.510 nan 8.360 nan 0.000 0.449 188 S N -0.117 115.553 115.700 -0.050 0.000 2.578 188 S HA 0.262 4.760 4.470 0.047 0.000 0.283 188 S C 0.433 174.999 174.600 -0.057 0.000 1.195 188 S CA -0.686 57.475 58.200 -0.065 0.000 1.050 188 S CB 1.242 64.380 63.200 -0.103 0.000 1.012 188 S HN 0.162 nan 8.310 nan 0.000 0.511 189 L N 1.326 122.526 121.223 -0.038 0.000 2.700 189 L HA 0.287 4.655 4.340 0.047 0.000 0.234 189 L C -0.179 176.734 176.870 0.072 0.000 1.156 189 L CA -0.331 54.511 54.840 0.003 0.000 0.946 189 L CB -0.329 41.732 42.059 0.002 0.000 1.216 189 L HN 0.624 nan 8.230 nan 0.000 0.493 190 D N 1.394 121.769 120.400 -0.042 0.000 2.533 190 D HA 0.088 4.757 4.640 0.047 0.000 0.236 190 D C -0.388 175.867 176.300 -0.075 0.000 1.137 190 D CA 0.934 54.863 54.000 -0.118 0.000 0.867 190 D CB 0.425 40.960 40.800 -0.442 0.000 1.170 190 D HN 0.157 nan 8.370 nan 0.000 0.474 191 Y N -0.794 119.466 120.300 -0.066 0.000 2.655 191 Y HA 0.653 5.232 4.550 0.048 0.000 0.336 191 Y C -1.237 174.596 175.900 -0.112 0.000 1.154 191 Y CA -1.490 56.538 58.100 -0.120 0.000 1.055 191 Y CB 1.028 39.474 38.460 -0.023 0.000 1.295 191 Y HN 0.212 nan 8.280 nan 0.000 0.465 192 W N 0.802 122.346 121.300 0.406 0.000 2.627 192 W HA 0.615 5.302 4.660 0.046 0.000 0.339 192 W C -0.676 176.096 176.519 0.422 0.000 1.058 192 W CA -0.723 56.806 57.345 0.306 0.000 1.223 192 W CB 2.253 31.864 29.460 0.252 0.000 1.389 192 W HN 0.698 nan 8.180 nan 0.000 0.541 193 T N 2.458 117.366 114.554 0.589 0.000 2.909 193 T HA 0.688 5.066 4.350 0.047 0.000 0.299 193 T C -1.672 173.298 174.700 0.449 0.000 1.073 193 T CA -0.215 62.164 62.100 0.465 0.000 0.999 193 T CB 1.468 70.566 68.868 0.383 0.000 1.098 193 T HN 0.325 nan 8.240 nan 0.000 0.477 194 Y N 1.645 122.087 120.300 0.236 0.000 2.641 194 Y HA 0.745 5.323 4.550 0.047 0.000 0.333 194 Y C -3.284 172.750 175.900 0.224 0.000 1.174 194 Y CA -2.543 55.674 58.100 0.195 0.000 1.057 194 Y CB 0.520 39.082 38.460 0.169 0.000 1.322 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.532 nan 4.420 nan 0.000 0.286 195 P C -0.416 176.967 177.300 0.140 0.000 1.269 195 P CA 0.409 63.546 63.100 0.063 0.000 0.787 195 P CB 1.941 33.714 31.700 0.122 0.000 0.920 196 G N 1.426 110.302 108.800 0.127 0.000 2.933 196 G HA2 0.618 4.606 3.960 0.047 0.000 0.203 196 G HA3 0.618 4.606 3.960 0.047 0.000 0.203 196 G C -1.029 174.045 174.900 0.290 0.000 1.170 196 G CA -0.294 44.996 45.100 0.317 0.000 0.880 196 G HN 0.665 nan 8.290 nan 0.000 0.573 197 S N -1.351 114.594 115.700 0.409 0.000 2.697 197 S HA 0.715 5.213 4.470 0.047 0.000 0.289 197 S C -0.947 173.880 174.600 0.378 0.000 1.149 197 S CA -0.627 57.744 58.200 0.285 0.000 0.850 197 S CB 1.499 64.817 63.200 0.196 0.000 1.151 197 S HN 0.581 nan 8.310 nan 0.000 0.491 198 L N 2.049 123.398 121.223 0.211 0.000 2.514 198 L HA 0.231 4.599 4.340 0.047 0.000 0.280 198 L C 1.920 178.930 176.870 0.233 0.000 1.223 198 L CA 1.117 56.089 54.840 0.220 0.000 0.864 198 L CB 0.525 42.633 42.059 0.082 0.000 1.118 198 L HN 1.089 nan 8.230 nan 0.000 0.494 199 T N -3.219 111.519 114.554 0.307 0.000 3.086 199 T HA 0.134 4.512 4.350 0.047 0.000 0.250 199 T C 0.498 175.318 174.700 0.200 0.000 1.074 199 T CA 0.295 62.553 62.100 0.263 0.000 0.988 199 T CB -0.503 68.528 68.868 0.273 0.000 0.988 199 T HN 0.667 nan 8.240 nan 0.000 0.530 200 T N -0.533 113.997 114.554 -0.041 0.000 2.887 200 T HA 0.612 4.990 4.350 0.047 0.000 0.288 200 T C -3.360 170.760 174.700 -0.966 0.000 1.021 200 T CA -2.558 59.181 62.100 -0.602 0.000 1.000 200 T CB 1.652 70.264 68.868 -0.428 0.000 1.034 200 T HN -0.229 nan 8.240 nan 0.000 0.467 201 P HA 0.104 nan 4.420 nan 0.000 0.261 201 P C -1.809 174.824 177.300 -1.111 0.000 1.173 201 P CA -0.790 61.180 63.100 -1.882 0.000 0.760 201 P CB 0.083 29.965 31.700 -3.029 0.000 0.783 202 P HA 0.167 nan 4.420 nan 0.000 0.258 202 P C 0.027 177.095 177.300 -0.386 0.000 1.416 202 P CA -0.040 62.632 63.100 -0.714 0.000 0.927 202 P CB -0.049 31.525 31.700 -0.210 0.000 1.444 203 L N -2.320 118.692 121.223 -0.352 0.000 3.839 203 L HA -0.216 4.152 4.340 0.047 0.000 0.416 203 L C 0.197 177.049 176.870 -0.029 0.000 1.195 203 L CA 0.171 54.925 54.840 -0.142 0.000 0.946 203 L CB -2.274 39.727 42.059 -0.097 0.000 1.891 203 L HN 0.110 nan 8.230 nan 0.000 0.963 204 L N 0.720 121.921 121.223 -0.037 0.000 2.453 204 L HA 0.053 4.421 4.340 0.047 0.000 0.272 204 L C 1.247 178.129 176.870 0.020 0.000 1.182 204 L CA 0.316 55.149 54.840 -0.012 0.000 0.858 204 L CB 0.254 42.288 42.059 -0.041 0.000 1.120 204 L HN 0.153 nan 8.230 nan 0.000 0.474 205 E N 2.695 122.910 120.200 0.026 0.000 1.979 205 E HA 0.103 4.481 4.350 0.047 0.000 0.285 205 E C -0.180 176.434 176.600 0.023 0.000 1.188 205 E CA -0.232 56.199 56.400 0.050 0.000 1.214 205 E CB 0.119 29.855 29.700 0.060 0.000 1.210 205 E HN 0.632 nan 8.360 nan 0.000 0.477 206 C N 1.150 120.453 119.300 0.005 0.000 3.525 206 C HA 0.216 4.704 4.460 0.047 0.000 0.289 206 C C 0.466 175.441 174.990 -0.025 0.000 1.496 206 C CA -0.475 58.528 59.018 -0.025 0.000 1.804 206 C CB -0.143 27.551 27.740 -0.077 0.000 2.708 206 C HN 0.277 nan 8.230 nan 0.000 0.642 207 V N 1.603 121.490 119.914 -0.046 0.000 2.459 207 V HA 0.392 4.540 4.120 0.047 0.000 0.295 207 V C 0.088 176.049 176.094 -0.220 0.000 1.029 207 V CA 0.183 62.367 62.300 -0.193 0.000 0.874 207 V CB 1.734 33.322 31.823 -0.392 0.000 0.985 207 V HN 0.309 nan 8.190 nan 0.000 0.438 208 T N 4.585 118.975 114.554 -0.274 0.000 2.727 208 T HA 0.281 4.660 4.350 0.047 0.000 0.298 208 T C -0.496 173.948 174.700 -0.428 0.000 0.942 208 T CA -0.003 61.933 62.100 -0.272 0.000 0.997 208 T CB 0.066 68.792 68.868 -0.236 0.000 0.917 208 T HN 0.565 nan 8.240 nan 0.000 0.487 209 W N 3.697 124.775 121.300 -0.371 0.000 2.316 209 W HA 0.532 5.219 4.660 0.045 0.000 0.311 209 W C 0.016 176.403 176.519 -0.221 0.000 1.217 209 W CA -0.755 56.378 57.345 -0.353 0.000 1.199 209 W CB 0.505 29.600 29.460 -0.607 0.000 1.202 209 W HN 0.463 nan 8.180 nan 0.000 0.528 210 I N 4.892 125.488 120.570 0.044 0.000 2.466 210 I HA 0.202 4.400 4.170 0.047 0.000 0.279 210 I C -0.782 175.397 176.117 0.104 0.000 1.033 210 I CA -0.858 60.433 61.300 -0.015 0.000 1.123 210 I CB 0.793 38.592 38.000 -0.336 0.000 1.237 210 I HN -0.077 nan 8.210 nan 0.000 0.460 211 V N 6.983 127.038 119.914 0.236 0.000 2.347 211 V HA 0.372 4.520 4.120 0.047 0.000 0.280 211 V C 0.363 176.590 176.094 0.221 0.000 1.021 211 V CA -0.560 61.841 62.300 0.169 0.000 0.847 211 V CB 1.609 33.514 31.823 0.137 0.000 0.990 211 V HN 0.504 nan 8.190 nan 0.000 0.444 212 L N 4.305 125.558 121.223 0.050 0.000 2.397 212 L HA 0.301 4.669 4.340 0.047 0.000 0.271 212 L C 1.617 178.523 176.870 0.059 0.000 1.148 212 L CA -0.096 54.763 54.840 0.032 0.000 0.825 212 L CB 0.766 42.817 42.059 -0.014 0.000 1.117 212 L HN 0.703 nan 8.230 nan 0.000 0.456 213 K N 2.180 122.491 120.400 -0.147 0.000 2.103 213 K HA -0.081 4.268 4.320 0.047 0.000 0.204 213 K C 0.714 177.333 176.600 0.032 0.000 1.052 213 K CA 0.834 57.004 56.287 -0.195 0.000 0.945 213 K CB 0.214 32.273 32.500 -0.734 0.000 0.722 213 K HN 0.596 nan 8.250 nan 0.000 0.443 214 E N 2.883 123.060 120.200 -0.039 0.000 2.129 214 E HA 0.109 4.487 4.350 0.047 0.000 0.283 214 E C -2.297 174.330 176.600 0.045 0.000 1.080 214 E CA -2.583 53.816 56.400 -0.002 0.000 0.867 214 E CB 0.765 30.438 29.700 -0.045 0.000 1.056 214 E HN 0.182 nan 8.360 nan 0.000 0.404 215 P HA 0.060 nan 4.420 nan 0.000 0.274 215 P C -0.103 177.231 177.300 0.055 0.000 1.237 215 P CA -0.083 63.042 63.100 0.042 0.000 0.793 215 P CB 0.655 32.363 31.700 0.013 0.000 0.977 216 I N -1.365 119.246 120.570 0.067 0.000 2.566 216 I HA 0.486 4.684 4.170 0.047 0.000 0.303 216 I C 0.195 176.358 176.117 0.078 0.000 0.983 216 I CA -0.807 60.535 61.300 0.071 0.000 1.235 216 I CB 1.429 39.480 38.000 0.085 0.000 1.386 216 I HN 0.238 nan 8.210 nan 0.000 0.494 217 S N 4.751 120.487 115.700 0.061 0.000 2.525 217 S HA 0.786 5.284 4.470 0.047 0.000 0.290 217 S C -0.227 174.389 174.600 0.028 0.000 1.152 217 S CA -0.600 57.630 58.200 0.050 0.000 1.072 217 S CB 1.620 64.844 63.200 0.040 0.000 1.027 217 S HN 0.899 nan 8.310 nan 0.000 0.500 218 V N -0.353 119.560 119.914 -0.001 0.000 3.001 218 V HA 0.892 5.040 4.120 0.047 0.000 0.314 218 V C 0.112 176.166 176.094 -0.066 0.000 1.099 218 V CA -0.839 61.431 62.300 -0.051 0.000 0.989 218 V CB 1.287 33.033 31.823 -0.128 0.000 1.040 218 V HN 1.150 nan 8.190 nan 0.000 0.434 219 S N 0.873 116.523 115.700 -0.083 0.000 2.617 219 S HA 0.282 4.780 4.470 0.047 0.000 0.269 219 S C 1.356 175.893 174.600 -0.104 0.000 1.292 219 S CA 0.404 58.560 58.200 -0.073 0.000 1.010 219 S CB 1.247 64.413 63.200 -0.058 0.000 0.944 219 S HN 1.430 nan 8.310 nan 0.000 0.536 220 S N 1.000 116.655 115.700 -0.074 0.000 2.387 220 S HA -0.183 4.316 4.470 0.047 0.000 0.230 220 S C 1.569 176.111 174.600 -0.097 0.000 1.035 220 S CA 1.897 60.051 58.200 -0.077 0.000 1.014 220 S CB -0.797 62.377 63.200 -0.044 0.000 0.836 220 S HN 0.817 nan 8.310 nan 0.000 0.466 221 E N 0.937 121.086 120.200 -0.084 0.000 2.077 221 E HA -0.124 4.254 4.350 0.047 0.000 0.193 221 E C 2.387 178.910 176.600 -0.128 0.000 0.989 221 E CA 1.371 57.721 56.400 -0.083 0.000 0.800 221 E CB -0.231 29.434 29.700 -0.058 0.000 0.746 221 E HN 0.624 nan 8.360 nan 0.000 0.452 222 Q N -0.171 119.528 119.800 -0.168 0.000 2.050 222 Q HA -0.125 4.243 4.340 0.047 0.000 0.202 222 Q C 2.328 178.049 176.000 -0.465 0.000 0.980 222 Q CA 1.460 57.109 55.803 -0.257 0.000 0.840 222 Q CB -0.209 28.379 28.738 -0.250 0.000 0.898 222 Q HN 0.205 nan 8.270 nan 0.000 0.424 223 V N 0.625 120.234 119.914 -0.508 0.000 2.667 223 V HA -0.153 3.995 4.120 0.047 0.000 0.252 223 V C 1.921 177.807 176.094 -0.348 0.000 1.065 223 V CA 0.996 62.884 62.300 -0.687 0.000 1.083 223 V CB -0.172 31.356 31.823 -0.492 0.000 0.692 223 V HN 0.330 nan 8.190 nan 0.000 0.468 224 L N -0.318 120.791 121.223 -0.189 0.000 2.127 224 L HA -0.204 4.165 4.340 0.047 0.000 0.211 224 L C 2.570 179.402 176.870 -0.064 0.000 1.089 224 L CA 1.809 56.599 54.840 -0.082 0.000 0.757 224 L CB -0.483 41.544 42.059 -0.054 0.000 0.899 224 L HN 0.283 nan 8.230 nan 0.000 0.434 225 K N -0.983 119.360 120.400 -0.095 0.000 2.155 225 K HA -0.103 4.245 4.320 0.047 0.000 0.203 225 K C 2.055 178.657 176.600 0.004 0.000 1.052 225 K CA 0.885 57.144 56.287 -0.046 0.000 0.948 225 K CB -0.106 32.360 32.500 -0.057 0.000 0.728 225 K HN 0.058 nan 8.250 nan 0.000 0.448 226 F N 1.717 121.453 119.950 -0.356 0.000 2.120 226 F HA -0.183 4.365 4.527 0.034 0.000 0.300 226 F C 1.954 177.611 175.800 -0.240 0.000 1.095 226 F CA 1.352 58.998 58.000 -0.589 0.000 1.249 226 F CB -0.640 37.566 39.000 -1.324 0.000 0.995 226 F HN -0.028 nan 8.300 nan 0.000 0.480 227 R N 0.026 120.596 120.500 0.116 0.000 2.323 227 R HA -0.049 4.319 4.340 0.047 0.000 0.198 227 R C 1.648 178.036 176.300 0.147 0.000 0.988 227 R CA 0.395 56.653 56.100 0.262 0.000 1.041 227 R CB -0.203 30.223 30.300 0.209 0.000 0.926 227 R HN 0.291 nan 8.270 nan 0.000 0.476 228 K N 0.345 120.792 120.400 0.078 0.000 2.400 228 K HA 0.114 4.463 4.320 0.047 0.000 0.194 228 K C 0.458 177.075 176.600 0.029 0.000 1.033 228 K CA 0.058 56.369 56.287 0.039 0.000 1.021 228 K CB 0.244 32.749 32.500 0.007 0.000 0.808 228 K HN 0.064 nan 8.250 nan 0.000 0.505 229 L N 1.414 122.667 121.223 0.050 0.000 2.479 229 L HA -0.028 4.340 4.340 0.047 0.000 0.270 229 L C 0.187 177.050 176.870 -0.010 0.000 1.236 229 L CA 0.309 55.168 54.840 0.032 0.000 0.823 229 L CB 0.163 42.286 42.059 0.107 0.000 1.098 229 L HN 0.164 nan 8.230 nan 0.000 0.500 230 N N -0.294 118.390 118.700 -0.027 0.000 2.314 230 N HA 0.255 5.023 4.740 0.047 0.000 0.304 230 N C -0.039 175.458 175.510 -0.021 0.000 1.073 230 N CA -0.686 52.346 53.050 -0.031 0.000 0.822 230 N CB 1.561 40.061 38.487 0.021 0.000 1.280 230 N HN 0.364 nan 8.380 nan 0.000 0.489 231 F N 0.503 120.489 119.950 0.060 0.000 2.293 231 F HA -0.035 4.522 4.527 0.050 0.000 0.297 231 F C 1.645 177.450 175.800 0.010 0.000 1.089 231 F CA 0.243 58.265 58.000 0.036 0.000 1.377 231 F CB -0.240 38.783 39.000 0.039 0.000 1.051 231 F HN 0.483 nan 8.300 nan 0.000 0.511 232 N N 0.620 119.440 118.700 0.200 0.000 2.381 232 N HA 0.229 4.997 4.740 0.047 0.000 0.254 232 N C 0.474 176.022 175.510 0.064 0.000 1.264 232 N CA 0.182 53.296 53.050 0.107 0.000 0.942 232 N CB 0.785 39.323 38.487 0.086 0.000 1.190 232 N HN 0.087 nan 8.380 nan 0.000 0.495 233 G N -0.903 107.920 108.800 0.038 0.000 2.547 233 G HA2 0.137 4.125 3.960 0.047 0.000 0.291 233 G HA3 0.137 4.125 3.960 0.047 0.000 0.291 233 G C -0.457 174.452 174.900 0.016 0.000 1.211 233 G CA -0.593 44.520 45.100 0.021 0.000 0.950 233 G HN 0.758 nan 8.290 nan 0.000 0.504 234 E N -0.702 119.502 120.200 0.007 0.000 2.452 234 E HA 0.302 4.681 4.350 0.047 0.000 0.261 234 E C 1.345 177.949 176.600 0.006 0.000 0.987 234 E CA 0.871 57.273 56.400 0.004 0.000 0.926 234 E CB 0.024 29.723 29.700 -0.002 0.000 0.934 234 E HN 1.131 nan 8.360 nan 0.000 0.452 235 G N 3.337 112.141 108.800 0.007 0.000 2.184 235 G HA2 -0.302 3.686 3.960 0.047 0.000 0.264 235 G HA3 -0.302 3.686 3.960 0.047 0.000 0.264 235 G C 0.001 174.907 174.900 0.010 0.000 0.975 235 G CA 0.584 45.688 45.100 0.007 0.000 0.642 235 G HN 0.608 nan 8.290 nan 0.000 0.536 236 E N 0.526 120.735 120.200 0.015 0.000 2.254 236 E HA 0.505 4.884 4.350 0.047 0.000 0.261 236 E C -2.358 174.256 176.600 0.023 0.000 1.051 236 E CA -2.063 54.347 56.400 0.018 0.000 0.902 236 E CB 0.814 30.527 29.700 0.021 0.000 1.168 236 E HN 0.119 nan 8.360 nan 0.000 0.423 237 P HA -0.015 nan 4.420 nan 0.000 0.268 237 P C -0.912 176.415 177.300 0.045 0.000 1.205 237 P CA 0.118 63.237 63.100 0.030 0.000 0.771 237 P CB 0.411 32.127 31.700 0.028 0.000 0.858 238 E N 2.297 122.524 120.200 0.045 0.000 2.299 238 E HA 0.010 4.388 4.350 0.047 0.000 0.272 238 E C -0.528 176.119 176.600 0.079 0.000 1.043 238 E CA 0.058 56.491 56.400 0.056 0.000 0.895 238 E CB 0.232 29.958 29.700 0.044 0.000 1.011 238 E HN 0.356 nan 8.360 nan 0.000 0.432 239 E N 5.089 125.356 120.200 0.112 0.000 2.255 239 E HA 0.195 4.573 4.350 0.047 0.000 0.245 239 E C -0.605 176.094 176.600 0.165 0.000 0.909 239 E CA -0.402 56.107 56.400 0.183 0.000 0.747 239 E CB 1.020 30.879 29.700 0.265 0.000 1.215 239 E HN 0.501 nan 8.360 nan 0.000 0.424 240 L N 2.659 123.946 121.223 0.107 0.000 2.485 240 L HA 0.158 4.526 4.340 0.047 0.000 0.275 240 L C 0.751 177.487 176.870 -0.222 0.000 1.207 240 L CA 0.248 55.091 54.840 0.006 0.000 0.855 240 L CB 0.329 42.421 42.059 0.055 0.000 1.114 240 L HN 0.492 nan 8.230 nan 0.000 0.485 241 M N 5.735 125.071 119.600 -0.440 0.000 2.618 241 M HA 0.296 4.804 4.480 0.047 0.000 0.322 241 M C -0.791 175.304 176.300 -0.341 0.000 1.471 241 M CA -0.278 54.416 55.300 -1.009 0.000 1.450 241 M CB -0.169 32.085 32.600 -0.578 0.000 1.444 241 M HN 0.456 nan 8.290 nan 0.000 0.471 242 V N 0.839 120.571 119.914 -0.303 0.000 3.049 242 V HA 0.567 4.715 4.120 0.047 0.000 0.309 242 V C -0.386 175.709 176.094 0.001 0.000 1.148 242 V CA -0.915 61.358 62.300 -0.046 0.000 0.990 242 V CB 1.987 33.908 31.823 0.164 0.000 1.039 242 V HN 0.728 nan 8.190 nan 0.000 0.430 243 D N 2.197 122.618 120.400 0.036 0.000 2.723 243 D HA -0.152 4.516 4.640 0.047 0.000 0.236 243 D C 0.302 176.427 176.300 -0.292 0.000 1.138 243 D CA 1.381 55.446 54.000 0.107 0.000 0.676 243 D CB -0.889 39.981 40.800 0.116 0.000 1.069 243 D HN 1.085 nan 8.370 nan 0.000 0.430 244 N N 0.398 118.843 118.700 -0.424 0.000 2.802 244 N HA 0.045 4.814 4.740 0.047 0.000 0.288 244 N C -0.141 175.045 175.510 -0.541 0.000 1.268 244 N CA -0.494 51.900 53.050 -1.094 0.000 1.035 244 N CB -0.478 37.588 38.487 -0.701 0.000 1.353 244 N HN 0.409 nan 8.380 nan 0.000 0.522 245 W N -0.581 120.546 121.300 -0.288 0.000 2.736 245 W HA 0.529 5.216 4.660 0.045 0.000 0.335 245 W C -0.412 176.242 176.519 0.225 0.000 1.059 245 W CA -1.118 56.278 57.345 0.086 0.000 1.226 245 W CB 0.664 30.169 29.460 0.075 0.000 1.416 245 W HN -0.141 nan 8.180 nan 0.000 0.505 246 R N 4.102 124.852 120.500 0.416 0.000 2.297 246 R HA 0.376 4.745 4.340 0.047 0.000 0.308 246 R C -2.090 174.356 176.300 0.244 0.000 1.029 246 R CA -1.460 54.758 56.100 0.196 0.000 0.929 246 R CB 1.233 31.665 30.300 0.220 0.000 1.046 246 R HN 0.158 nan 8.270 nan 0.000 0.461 247 P HA 0.059 nan 4.420 nan 0.000 0.274 247 P C -0.959 176.388 177.300 0.078 0.000 1.256 247 P CA -0.326 62.912 63.100 0.231 0.000 0.795 247 P CB 0.498 32.261 31.700 0.106 0.000 1.038 248 A N 1.763 124.615 122.820 0.054 0.000 2.540 248 A HA 0.112 4.460 4.320 0.047 0.000 0.239 248 A C 0.411 177.973 177.584 -0.037 0.000 1.061 248 A CA 0.303 52.323 52.037 -0.029 0.000 0.758 248 A CB -0.492 18.488 19.000 -0.034 0.000 0.991 248 A HN 0.425 nan 8.150 nan 0.000 0.502 249 Q N 0.968 120.736 119.800 -0.053 0.000 2.297 249 Q HA 0.479 4.847 4.340 0.047 0.000 0.268 249 Q C -2.575 173.400 176.000 -0.042 0.000 1.045 249 Q CA -2.122 53.659 55.803 -0.038 0.000 0.861 249 Q CB 0.616 29.346 28.738 -0.013 0.000 1.344 249 Q HN 0.471 nan 8.270 nan 0.000 0.452 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.533 177.817 177.300 -0.026 0.000 1.205 250 P CA -0.123 62.959 63.100 -0.030 0.000 0.765 250 P CB 0.496 32.184 31.700 -0.020 0.000 0.828 251 L N 3.791 124.988 121.223 -0.043 0.000 2.201 251 L HA -0.113 4.255 4.340 0.047 0.000 0.212 251 L C 1.066 177.933 176.870 -0.004 0.000 1.105 251 L CA 1.558 56.371 54.840 -0.045 0.000 0.775 251 L CB -0.679 41.338 42.059 -0.070 0.000 0.913 251 L HN 0.401 nan 8.230 nan 0.000 0.440 252 K N -1.086 119.314 120.400 -0.001 0.000 1.882 252 K HA -0.352 3.996 4.320 0.047 0.000 0.199 252 K C 0.336 176.947 176.600 0.018 0.000 1.562 252 K CA 1.586 57.881 56.287 0.013 0.000 0.515 252 K CB -1.403 31.113 32.500 0.026 0.000 0.682 252 K HN 0.256 nan 8.250 nan 0.000 0.843 253 N N 2.466 121.185 118.700 0.031 0.000 3.250 253 N HA 0.112 4.880 4.740 0.047 0.000 0.307 253 N C -0.991 174.549 175.510 0.050 0.000 1.355 253 N CA 0.180 53.250 53.050 0.034 0.000 1.192 253 N CB 0.073 38.580 38.487 0.034 0.000 1.478 253 N HN 0.193 nan 8.380 nan 0.000 0.543 254 R N 0.066 120.596 120.500 0.050 0.000 2.795 254 R HA 0.429 4.797 4.340 0.047 0.000 0.275 254 R C -0.748 175.586 176.300 0.056 0.000 0.981 254 R CA -0.762 55.384 56.100 0.077 0.000 0.917 254 R CB 2.073 32.443 30.300 0.117 0.000 1.202 254 R HN 0.246 nan 8.270 nan 0.000 0.469 255 Q N 1.487 121.336 119.800 0.082 0.000 2.353 255 Q HA 0.464 4.832 4.340 0.047 0.000 0.268 255 Q C -0.868 175.194 176.000 0.103 0.000 1.045 255 Q CA -0.686 55.155 55.803 0.064 0.000 0.811 255 Q CB 2.661 31.431 28.738 0.054 0.000 1.305 255 Q HN 0.435 nan 8.270 nan 0.000 0.447 256 I N 2.798 123.412 120.570 0.073 0.000 2.353 256 I HA 0.295 4.493 4.170 0.047 0.000 0.293 256 I C -0.131 176.072 176.117 0.143 0.000 0.992 256 I CA -0.602 60.778 61.300 0.133 0.000 1.268 256 I CB 0.730 38.749 38.000 0.032 0.000 1.387 256 I HN 0.193 nan 8.210 nan 0.000 0.478 257 K N 4.945 125.460 120.400 0.192 0.000 2.207 257 K HA 0.715 5.063 4.320 0.047 0.000 0.255 257 K C -0.692 175.991 176.600 0.139 0.000 0.941 257 K CA -0.637 55.720 56.287 0.116 0.000 0.825 257 K CB 2.215 34.754 32.500 0.065 0.000 1.119 257 K HN 0.653 nan 8.250 nan 0.000 0.430 258 A N 0.960 123.768 122.820 -0.021 0.000 2.312 258 A HA 0.317 4.665 4.320 0.047 0.000 0.326 258 A C 0.892 178.234 177.584 -0.402 0.000 1.172 258 A CA -0.360 51.478 52.037 -0.332 0.000 0.821 258 A CB 0.503 19.084 19.000 -0.698 0.000 1.166 258 A HN 0.733 nan 8.150 nan 0.000 0.493 259 S N 0.985 116.339 115.700 -0.577 0.000 2.593 259 S HA 0.302 4.800 4.470 0.047 0.000 0.217 259 S C 0.232 174.834 174.600 0.004 0.000 0.966 259 S CA 0.241 58.171 58.200 -0.450 0.000 0.914 259 S CB -0.750 61.789 63.200 -1.101 0.000 0.776 259 S HN 0.978 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.914 119.950 -0.059 0.000 2.286 260 F HA 0.000 4.556 4.527 0.048 0.000 0.279 260 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 260 F CB 0.000 38.864 39.000 -0.226 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574