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 2h4n_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF NFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 0.000 175.355 175.328 0.046 0.000 0.993 4 H CA 0.000 56.063 56.048 0.025 0.000 1.023 4 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 5 W N 4.375 125.391 121.300 -0.474 0.000 2.148 5 W HA 0.557 5.214 4.660 -0.004 0.000 0.347 5 W C -0.431 175.972 176.519 -0.193 0.000 1.288 5 W CA 0.403 57.559 57.345 -0.315 0.000 1.252 5 W CB -0.108 28.987 29.460 -0.608 0.000 1.156 5 W HN 0.825 nan 8.180 nan 0.000 0.580 6 G N 1.257 110.157 108.800 0.167 0.000 2.588 6 G HA2 0.383 4.316 3.960 -0.044 0.000 0.281 6 G HA3 0.383 4.316 3.960 -0.044 0.000 0.281 6 G C -1.837 173.023 174.900 -0.067 0.000 1.223 6 G CA -0.723 44.323 45.100 -0.091 0.000 0.871 6 G HN 0.464 nan 8.290 nan 0.000 0.492 7 Y N 0.742 121.047 120.300 0.007 0.000 2.707 7 Y HA 0.464 4.980 4.550 -0.057 0.000 0.249 7 Y C 1.488 177.333 175.900 -0.091 0.000 1.166 7 Y CA -0.177 57.922 58.100 -0.002 0.000 1.184 7 Y CB 1.037 39.505 38.460 0.013 0.000 1.240 7 Y HN 0.666 nan 8.280 nan 0.000 0.547 8 G N 0.098 108.896 108.800 -0.002 0.000 2.557 8 G HA2 0.146 4.079 3.960 -0.044 0.000 0.292 8 G HA3 0.146 4.079 3.960 -0.044 0.000 0.292 8 G C 0.787 175.665 174.900 -0.037 0.000 1.237 8 G CA -0.426 44.666 45.100 -0.014 0.000 0.978 8 G HN -0.046 nan 8.290 nan 0.000 0.498 9 K N -0.663 119.687 120.400 -0.083 0.000 2.209 9 K HA -0.068 4.226 4.320 -0.044 0.000 0.204 9 K C 1.694 178.106 176.600 -0.313 0.000 1.048 9 K CA 1.241 57.406 56.287 -0.203 0.000 0.940 9 K CB -0.188 32.126 32.500 -0.309 0.000 0.729 9 K HN 0.648 nan 8.250 nan 0.000 0.451 10 H N -0.291 118.733 119.070 -0.075 0.000 2.622 10 H HA 0.074 4.602 4.556 -0.047 0.000 0.269 10 H C 0.614 175.577 175.328 -0.610 0.000 0.977 10 H CA 0.461 56.338 56.048 -0.284 0.000 1.179 10 H CB 0.320 29.987 29.762 -0.159 0.000 1.458 10 H HN 0.268 nan 8.280 nan 0.000 0.531 11 N N -0.659 117.902 118.700 -0.233 0.000 2.142 11 N HA 0.085 4.798 4.740 -0.044 0.000 0.233 11 N C 0.645 176.251 175.510 0.160 0.000 1.335 11 N CA 0.195 53.192 53.050 -0.088 0.000 0.837 11 N CB -0.136 38.356 38.487 0.008 0.000 1.238 11 N HN 0.139 nan 8.380 nan 0.000 0.501 12 G N 1.524 110.378 108.800 0.091 0.000 2.611 12 G HA2 0.281 4.215 3.960 -0.044 0.000 0.273 12 G HA3 0.281 4.215 3.960 -0.044 0.000 0.273 12 G C -1.431 173.135 174.900 -0.556 0.000 1.305 12 G CA -0.968 44.089 45.100 -0.071 0.000 1.010 12 G HN -0.075 nan 8.290 nan 0.000 0.509 13 P HA -0.198 nan 4.420 nan 0.000 0.218 13 P C 1.783 178.577 177.300 -0.844 0.000 1.154 13 P CA 1.818 63.842 63.100 -1.793 0.000 0.872 13 P CB 0.137 31.175 31.700 -1.104 0.000 0.790 14 E N -1.547 118.382 120.200 -0.451 0.000 2.409 14 E HA -0.206 4.118 4.350 -0.044 0.000 0.198 14 E C 1.309 177.814 176.600 -0.159 0.000 1.024 14 E CA 1.349 57.589 56.400 -0.267 0.000 0.861 14 E CB -1.151 28.379 29.700 -0.282 0.000 0.788 14 E HN 0.492 nan 8.360 nan 0.000 0.521 15 H N -1.449 117.582 119.070 -0.064 0.000 2.654 15 H HA 0.058 4.589 4.556 -0.043 0.000 0.264 15 H C 1.084 176.474 175.328 0.104 0.000 0.954 15 H CA 0.149 56.214 56.048 0.029 0.000 1.199 15 H CB 0.016 29.810 29.762 0.053 0.000 1.446 15 H HN 0.175 nan 8.280 nan 0.000 0.516 16 W N 2.040 123.411 121.300 0.117 0.000 2.331 16 W HA -0.180 4.454 4.660 -0.043 0.000 0.291 16 W C 2.430 179.007 176.519 0.097 0.000 1.214 16 W CA 1.502 58.909 57.345 0.104 0.000 1.228 16 W CB -1.319 28.152 29.460 0.020 0.000 1.135 16 W HN 0.585 nan 8.180 nan 0.000 0.537 17 H N -0.741 118.488 119.070 0.265 0.000 2.457 17 H HA -0.059 4.471 4.556 -0.044 0.000 0.297 17 H C 1.807 177.188 175.328 0.088 0.000 1.092 17 H CA 1.907 58.047 56.048 0.152 0.000 1.309 17 H CB -0.706 29.101 29.762 0.075 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.003 120.103 120.400 -0.501 0.000 2.148 18 K HA -0.102 4.191 4.320 -0.044 0.000 0.204 18 K C 1.086 177.558 176.600 -0.215 0.000 1.050 18 K CA 1.470 57.556 56.287 -0.335 0.000 0.942 18 K CB 0.183 32.497 32.500 -0.310 0.000 0.724 18 K HN 0.463 nan 8.250 nan 0.000 0.446 19 D N -0.921 119.319 120.400 -0.268 0.000 2.380 19 D HA 0.050 4.664 4.640 -0.044 0.000 0.212 19 D C -0.340 175.401 176.300 -0.931 0.000 1.021 19 D CA 0.594 54.231 54.000 -0.605 0.000 0.884 19 D CB 0.540 40.867 40.800 -0.789 0.000 1.001 19 D HN 0.023 nan 8.370 nan 0.000 0.506 20 F N 0.270 120.195 119.950 -0.041 0.000 2.686 20 F HA 0.318 4.818 4.527 -0.046 0.000 0.365 20 F C -1.903 173.911 175.800 0.022 0.000 1.196 20 F CA -2.015 55.960 58.000 -0.041 0.000 1.198 20 F CB 1.855 40.785 39.000 -0.116 0.000 1.454 20 F HN -0.261 nan 8.300 nan 0.000 0.539 21 P HA -0.198 nan 4.420 nan 0.000 0.218 21 P C 1.997 179.370 177.300 0.121 0.000 1.146 21 P CA 1.280 64.449 63.100 0.114 0.000 0.813 21 P CB 0.371 32.107 31.700 0.059 0.000 0.778 22 I N -1.178 119.466 120.570 0.122 0.000 2.850 22 I HA -0.200 3.944 4.170 -0.044 0.000 0.266 22 I C 1.780 177.958 176.117 0.101 0.000 1.257 22 I CA 0.550 61.906 61.300 0.094 0.000 1.465 22 I CB -0.168 37.876 38.000 0.074 0.000 1.091 22 I HN -0.092 nan 8.210 nan 0.000 0.467 23 A N 0.461 123.370 122.820 0.148 0.000 2.024 23 A HA -0.207 4.086 4.320 -0.044 0.000 0.220 23 A C 1.942 179.584 177.584 0.097 0.000 1.164 23 A CA 1.396 53.527 52.037 0.156 0.000 0.643 23 A CB -0.328 18.825 19.000 0.255 0.000 0.806 23 A HN 0.459 nan 8.150 nan 0.000 0.451 24 K N 0.072 120.518 120.400 0.077 0.000 2.570 24 K HA 0.237 4.531 4.320 -0.044 0.000 0.210 24 K C 0.867 177.484 176.600 0.029 0.000 1.048 24 K CA 0.054 56.357 56.287 0.027 0.000 1.167 24 K CB 0.445 32.943 32.500 -0.003 0.000 0.892 24 K HN 0.398 nan 8.250 nan 0.000 0.480 25 G N 0.806 109.633 108.800 0.045 0.000 2.611 25 G HA2 -0.037 3.896 3.960 -0.044 0.000 0.273 25 G HA3 -0.037 3.896 3.960 -0.044 0.000 0.273 25 G C 0.570 175.493 174.900 0.038 0.000 1.305 25 G CA -0.330 44.795 45.100 0.042 0.000 1.010 25 G HN 0.106 nan 8.290 nan 0.000 0.509 26 E N -0.546 119.679 120.200 0.042 0.000 2.385 26 E HA -0.019 4.305 4.350 -0.044 0.000 0.194 26 E C 1.261 177.899 176.600 0.064 0.000 1.013 26 E CA 0.397 56.824 56.400 0.044 0.000 0.866 26 E CB 0.270 29.993 29.700 0.039 0.000 0.832 26 E HN 0.638 nan 8.360 nan 0.000 0.500 27 R N 0.653 121.202 120.500 0.082 0.000 2.701 27 R HA 0.287 4.601 4.340 -0.044 0.000 0.281 27 R C -0.132 176.257 176.300 0.149 0.000 1.367 27 R CA -0.407 55.768 56.100 0.125 0.000 1.510 27 R CB 0.412 30.791 30.300 0.132 0.000 1.306 27 R HN -0.232 nan 8.270 nan 0.000 0.682 28 Q N 0.891 120.763 119.800 0.120 0.000 2.260 28 Q HA 0.423 4.736 4.340 -0.044 0.000 0.242 28 Q C -0.427 175.648 176.000 0.125 0.000 0.932 28 Q CA -0.223 55.648 55.803 0.113 0.000 0.891 28 Q CB 2.166 30.946 28.738 0.070 0.000 1.222 28 Q HN 0.373 nan 8.270 nan 0.000 0.453 29 S N 1.912 117.676 115.700 0.107 0.000 2.599 29 S HA 0.664 5.107 4.470 -0.044 0.000 0.294 29 S C -2.346 172.198 174.600 -0.094 0.000 1.094 29 S CA -1.118 57.075 58.200 -0.011 0.000 0.931 29 S CB 2.098 65.281 63.200 -0.029 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.927 176.138 177.300 -0.392 0.000 1.304 30 P CA -0.414 62.277 63.100 -0.681 0.000 0.767 30 P CB 0.565 31.697 31.700 -0.947 0.000 1.247 31 V N -4.562 115.097 119.914 -0.426 0.000 3.181 31 V HA 0.581 4.675 4.120 -0.044 0.000 0.308 31 V C -0.989 174.991 176.094 -0.191 0.000 1.214 31 V CA -1.049 61.084 62.300 -0.280 0.000 1.053 31 V CB 1.449 33.022 31.823 -0.417 0.000 1.069 31 V HN 0.432 nan 8.190 nan 0.000 0.441 32 D N 0.522 120.822 120.400 -0.167 0.000 2.225 32 D HA 0.493 5.107 4.640 -0.044 0.000 0.248 32 D C -0.491 175.695 176.300 -0.190 0.000 1.096 32 D CA -0.229 53.691 54.000 -0.133 0.000 0.863 32 D CB 1.106 41.840 40.800 -0.111 0.000 1.156 32 D HN 0.661 nan 8.370 nan 0.000 0.450 33 I N 3.573 124.011 120.570 -0.221 0.000 2.291 33 I HA 0.120 4.263 4.170 -0.044 0.000 0.290 33 I C 0.184 176.102 176.117 -0.331 0.000 1.050 33 I CA -0.458 60.620 61.300 -0.370 0.000 1.245 33 I CB 0.931 38.543 38.000 -0.647 0.000 1.405 33 I HN 0.359 nan 8.210 nan 0.000 0.478 34 D N 5.773 126.030 120.400 -0.239 0.000 2.365 34 D HA 0.017 4.631 4.640 -0.044 0.000 0.237 34 D C 1.404 177.607 176.300 -0.161 0.000 1.190 34 D CA -0.102 53.810 54.000 -0.146 0.000 0.867 34 D CB 1.316 42.072 40.800 -0.072 0.000 1.050 34 D HN 0.667 nan 8.370 nan 0.000 0.491 35 T N 1.336 115.777 114.554 -0.188 0.000 2.929 35 T HA -0.174 4.150 4.350 -0.044 0.000 0.271 35 T C 1.346 175.930 174.700 -0.193 0.000 1.085 35 T CA 1.009 63.013 62.100 -0.160 0.000 1.125 35 T CB -0.153 68.639 68.868 -0.127 0.000 0.874 35 T HN 0.489 nan 8.240 nan 0.000 0.494 36 H N 0.205 119.289 119.070 0.023 0.000 2.563 36 H HA 0.223 4.753 4.556 -0.044 0.000 0.264 36 H C 1.675 177.009 175.328 0.012 0.000 0.957 36 H CA 1.108 57.171 56.048 0.024 0.000 1.173 36 H CB 0.282 30.053 29.762 0.014 0.000 1.420 36 H HN 0.446 nan 8.280 nan 0.000 0.551 37 T N 0.047 114.648 114.554 0.078 0.000 3.014 37 T HA 0.247 4.570 4.350 -0.044 0.000 0.250 37 T C 1.112 175.827 174.700 0.025 0.000 1.060 37 T CA 0.119 62.244 62.100 0.042 0.000 1.040 37 T CB 0.218 69.094 68.868 0.014 0.000 0.971 37 T HN 0.282 nan 8.240 nan 0.000 0.497 38 A N 2.006 124.835 122.820 0.015 0.000 2.477 38 A HA 0.451 4.744 4.320 -0.044 0.000 0.246 38 A C 0.249 177.868 177.584 0.059 0.000 1.078 38 A CA -0.135 51.927 52.037 0.042 0.000 0.770 38 A CB 0.112 19.160 19.000 0.080 0.000 1.011 38 A HN 0.139 nan 8.150 nan 0.000 0.494 39 K N 2.312 122.748 120.400 0.059 0.000 2.262 39 K HA 0.279 4.573 4.320 -0.044 0.000 0.282 39 K C -0.823 175.798 176.600 0.036 0.000 1.066 39 K CA -0.391 55.924 56.287 0.046 0.000 0.901 39 K CB 0.050 32.566 32.500 0.027 0.000 1.089 39 K HN 0.551 nan 8.250 nan 0.000 0.476 40 Y N 3.581 123.828 120.300 -0.087 0.000 2.569 40 Y HA 0.163 4.686 4.550 -0.045 0.000 0.332 40 Y C -0.512 175.338 175.900 -0.084 0.000 1.120 40 Y CA -0.128 57.886 58.100 -0.143 0.000 1.416 40 Y CB 0.462 38.828 38.460 -0.156 0.000 1.210 40 Y HN 0.612 nan 8.280 nan 0.000 0.528 41 D N 9.452 129.480 120.400 -0.620 0.000 2.460 41 D HA 0.246 4.860 4.640 -0.044 0.000 0.232 41 D C -1.979 173.876 176.300 -0.742 0.000 1.079 41 D CA -2.401 51.273 54.000 -0.545 0.000 0.864 41 D CB 1.547 42.212 40.800 -0.226 0.000 1.048 41 D HN 0.414 nan 8.370 nan 0.000 0.523 42 P HA -0.114 nan 4.420 nan 0.000 0.228 42 P C 0.877 178.052 177.300 -0.208 0.000 1.151 42 P CA 0.561 63.356 63.100 -0.507 0.000 0.770 42 P CB 0.229 31.756 31.700 -0.287 0.000 0.786 43 S N -1.454 114.137 115.700 -0.182 0.000 2.575 43 S HA 0.095 4.538 4.470 -0.044 0.000 0.215 43 S C 0.840 175.409 174.600 -0.051 0.000 0.966 43 S CA -0.388 57.760 58.200 -0.087 0.000 0.911 43 S CB -0.895 62.265 63.200 -0.067 0.000 0.780 43 S HN 0.040 nan 8.310 nan 0.000 0.514 44 L N 2.646 123.831 121.223 -0.064 0.000 2.360 44 L HA 0.302 4.616 4.340 -0.044 0.000 0.276 44 L C 0.363 177.261 176.870 0.048 0.000 1.121 44 L CA -0.325 54.525 54.840 0.018 0.000 0.845 44 L CB 0.676 42.752 42.059 0.028 0.000 1.143 44 L HN 0.168 nan 8.230 nan 0.000 0.452 45 K N 4.032 124.475 120.400 0.072 0.000 2.107 45 K HA 0.366 4.659 4.320 -0.044 0.000 0.251 45 K C -2.311 174.359 176.600 0.117 0.000 1.012 45 K CA -1.660 54.664 56.287 0.063 0.000 0.920 45 K CB 0.120 32.639 32.500 0.031 0.000 1.033 45 K HN 0.273 nan 8.250 nan 0.000 0.478 46 P HA 0.065 nan 4.420 nan 0.000 0.272 46 P C -0.511 176.824 177.300 0.058 0.000 1.223 46 P CA -0.204 62.960 63.100 0.107 0.000 0.784 46 P CB 0.485 32.213 31.700 0.046 0.000 0.923 47 L N 1.109 122.359 121.223 0.045 0.000 2.439 47 L HA 0.202 4.515 4.340 -0.044 0.000 0.269 47 L C 0.784 177.585 176.870 -0.115 0.000 1.179 47 L CA 0.430 55.204 54.840 -0.111 0.000 0.828 47 L CB 0.525 42.468 42.059 -0.193 0.000 1.106 47 L HN 0.352 nan 8.230 nan 0.000 0.467 48 S N 2.237 117.843 115.700 -0.157 0.000 2.667 48 S HA 0.463 4.906 4.470 -0.044 0.000 0.304 48 S C -0.735 173.736 174.600 -0.215 0.000 1.135 48 S CA -0.616 57.496 58.200 -0.148 0.000 1.125 48 S CB 0.702 63.838 63.200 -0.107 0.000 0.996 48 S HN 0.268 nan 8.310 nan 0.000 0.474 49 V N 4.817 124.569 119.914 -0.270 0.000 2.347 49 V HA 0.471 4.564 4.120 -0.044 0.000 0.280 49 V C -0.076 175.793 176.094 -0.375 0.000 1.021 49 V CA -0.571 61.456 62.300 -0.455 0.000 0.847 49 V CB 1.439 32.894 31.823 -0.613 0.000 0.990 49 V HN 0.830 nan 8.190 nan 0.000 0.444 50 S N 5.017 120.552 115.700 -0.274 0.000 2.426 50 S HA 0.432 4.876 4.470 -0.044 0.000 0.236 50 S C -0.251 174.406 174.600 0.095 0.000 1.368 50 S CA -0.388 57.758 58.200 -0.088 0.000 1.154 50 S CB 0.110 63.291 63.200 -0.033 0.000 1.037 50 S HN 0.657 nan 8.310 nan 0.000 0.481 51 Y N 1.696 121.980 120.300 -0.026 0.000 2.507 51 Y HA 0.111 4.636 4.550 -0.042 0.000 0.254 51 Y C 1.859 177.753 175.900 -0.010 0.000 1.171 51 Y CA -1.429 56.655 58.100 -0.026 0.000 1.238 51 Y CB -0.292 38.148 38.460 -0.034 0.000 1.148 51 Y HN 0.589 nan 8.280 nan 0.000 0.525 52 D N -0.695 119.784 120.400 0.133 0.000 2.263 52 D HA -0.163 4.450 4.640 -0.044 0.000 0.208 52 D C 0.806 177.147 176.300 0.068 0.000 0.971 52 D CA 0.987 55.033 54.000 0.077 0.000 0.867 52 D CB 0.114 40.939 40.800 0.041 0.000 0.929 52 D HN 0.288 nan 8.370 nan 0.000 0.492 53 Q N 0.225 120.071 119.800 0.076 0.000 2.188 53 Q HA 0.337 4.651 4.340 -0.044 0.000 0.212 53 Q C 0.185 176.235 176.000 0.084 0.000 0.846 53 Q CA -0.251 55.592 55.803 0.066 0.000 0.989 53 Q CB 1.198 29.968 28.738 0.052 0.000 1.114 53 Q HN 0.295 nan 8.270 nan 0.000 0.488 54 A N 1.189 124.068 122.820 0.098 0.000 2.511 54 A HA 0.266 4.559 4.320 -0.044 0.000 0.242 54 A C 0.066 177.781 177.584 0.219 0.000 1.069 54 A CA 0.522 52.639 52.037 0.134 0.000 0.763 54 A CB 0.257 19.291 19.000 0.057 0.000 1.001 54 A HN 0.078 nan 8.150 nan 0.000 0.498 55 T N 2.569 117.302 114.554 0.298 0.000 2.912 55 T HA 0.446 4.770 4.350 -0.044 0.000 0.326 55 T C 0.159 174.971 174.700 0.186 0.000 1.080 55 T CA -0.189 62.036 62.100 0.208 0.000 1.000 55 T CB 0.563 69.507 68.868 0.126 0.000 1.008 55 T HN 0.880 nan 8.240 nan 0.000 0.473 56 S N 3.298 118.997 115.700 -0.001 0.000 2.584 56 S HA 0.559 5.002 4.470 -0.044 0.000 0.273 56 S C 0.837 175.317 174.600 -0.199 0.000 1.311 56 S CA -0.864 57.076 58.200 -0.433 0.000 1.034 56 S CB 1.022 63.984 63.200 -0.395 0.000 0.939 56 S HN 0.572 nan 8.310 nan 0.000 0.513 57 L N 0.718 121.809 121.223 -0.220 0.000 2.614 57 L HA 0.450 4.763 4.340 -0.044 0.000 0.185 57 L C 1.124 177.965 176.870 -0.049 0.000 1.098 57 L CA -0.028 54.756 54.840 -0.094 0.000 0.852 57 L CB 0.016 42.032 42.059 -0.071 0.000 1.213 57 L HN 0.558 nan 8.230 nan 0.000 0.491 58 R N -0.427 120.026 120.500 -0.078 0.000 2.817 58 R HA 0.615 4.928 4.340 -0.044 0.000 0.268 58 R C -1.536 174.689 176.300 -0.124 0.000 1.027 58 R CA -0.710 55.363 56.100 -0.045 0.000 0.928 58 R CB 3.082 33.346 30.300 -0.059 0.000 1.228 58 R HN -0.041 nan 8.270 nan 0.000 0.469 59 I N 1.901 122.375 120.570 -0.160 0.000 2.498 59 I HA 0.498 4.642 4.170 -0.044 0.000 0.290 59 I C -1.756 174.261 176.117 -0.167 0.000 1.032 59 I CA -1.016 60.111 61.300 -0.288 0.000 1.073 59 I CB 1.812 39.448 38.000 -0.607 0.000 1.251 59 I HN 0.530 nan 8.210 nan 0.000 0.426 60 L N 7.605 128.767 121.223 -0.101 0.000 2.434 60 L HA 0.573 4.887 4.340 -0.044 0.000 0.260 60 L C -1.624 175.261 176.870 0.025 0.000 0.983 60 L CA -0.369 54.443 54.840 -0.046 0.000 0.820 60 L CB 1.963 44.000 42.059 -0.038 0.000 1.361 60 L HN 0.618 nan 8.230 nan 0.000 0.410 61 N N 2.404 121.114 118.700 0.017 0.000 2.457 61 N HA 0.208 4.922 4.740 -0.044 0.000 0.250 61 N C -0.424 175.109 175.510 0.039 0.000 0.982 61 N CA -0.312 52.774 53.050 0.061 0.000 0.941 61 N CB 0.805 39.306 38.487 0.023 0.000 1.120 61 N HN 0.819 nan 8.380 nan 0.000 0.505 62 N N 2.996 121.736 118.700 0.067 0.000 2.268 62 N HA 0.151 4.865 4.740 -0.044 0.000 0.204 62 N C 1.020 176.495 175.510 -0.057 0.000 1.124 62 N CA 0.312 53.385 53.050 0.039 0.000 0.838 62 N CB 0.028 38.580 38.487 0.108 0.000 0.994 62 N HN 0.651 nan 8.380 nan 0.000 0.489 63 G N -0.400 108.365 108.800 -0.059 0.000 2.176 63 G HA2 -0.300 3.633 3.960 -0.044 0.000 0.253 63 G HA3 -0.300 3.633 3.960 -0.044 0.000 0.253 63 G C 0.567 175.318 174.900 -0.249 0.000 0.979 63 G CA 0.600 45.592 45.100 -0.179 0.000 0.641 63 G HN 0.553 nan 8.290 nan 0.000 0.530 64 H N -0.875 118.324 119.070 0.215 0.000 3.266 64 H HA 0.641 5.202 4.556 0.008 0.000 0.246 64 H C 1.236 176.720 175.328 0.259 0.000 0.998 64 H CA 1.357 57.597 56.048 0.320 0.000 1.152 64 H CB 1.011 30.910 29.762 0.227 0.000 1.466 64 H HN 1.176 nan 8.280 nan 0.000 0.481 65 A N 0.664 123.637 122.820 0.255 0.000 2.552 65 A HA 0.470 4.763 4.320 -0.044 0.000 0.308 65 A C -1.867 175.864 177.584 0.245 0.000 1.114 65 A CA -0.617 51.502 52.037 0.137 0.000 0.610 65 A CB 0.287 19.264 19.000 -0.038 0.000 1.402 65 A HN 0.090 nan 8.150 nan 0.000 0.563 66 F N -0.030 120.023 119.950 0.172 0.000 2.551 66 F HA 0.823 5.311 4.527 -0.064 0.000 0.316 66 F C -0.662 175.151 175.800 0.021 0.000 1.089 66 F CA -0.919 57.105 58.000 0.039 0.000 0.915 66 F CB 1.339 40.300 39.000 -0.065 0.000 1.186 66 F HN 0.548 nan 8.300 nan 0.000 0.456 67 N N 1.254 119.997 118.700 0.072 0.000 2.240 67 N HA 0.691 5.404 4.740 -0.044 0.000 0.302 67 N C -1.895 173.494 175.510 -0.201 0.000 1.106 67 N CA -1.129 51.867 53.050 -0.090 0.000 0.778 67 N CB 2.886 41.332 38.487 -0.069 0.000 1.431 67 N HN 0.466 nan 8.380 nan 0.000 0.479 68 V N 1.420 121.035 119.914 -0.497 0.000 2.417 68 V HA 0.287 4.380 4.120 -0.044 0.000 0.291 68 V C -0.341 175.454 176.094 -0.499 0.000 1.024 68 V CA -0.536 61.364 62.300 -0.666 0.000 0.861 68 V CB 1.284 32.361 31.823 -1.244 0.000 0.985 68 V HN 0.670 nan 8.190 nan 0.000 0.436 69 E N 3.750 123.725 120.200 -0.374 0.000 2.214 69 E HA 0.656 4.980 4.350 -0.044 0.000 0.274 69 E C -1.462 174.932 176.600 -0.344 0.000 0.977 69 E CA -0.381 55.895 56.400 -0.207 0.000 0.827 69 E CB 1.963 31.587 29.700 -0.126 0.000 1.130 69 E HN 0.488 nan 8.360 nan 0.000 0.394 70 F N 0.456 120.381 119.950 -0.041 0.000 2.561 70 F HA 0.187 4.688 4.527 -0.043 0.000 0.321 70 F C 0.099 175.911 175.800 0.021 0.000 1.065 70 F CA -1.124 56.876 58.000 0.001 0.000 0.934 70 F CB 1.380 40.374 39.000 -0.009 0.000 1.215 70 F HN 0.319 nan 8.300 nan 0.000 0.471 71 D N 1.485 122.011 120.400 0.211 0.000 2.346 71 D HA 0.078 4.691 4.640 -0.044 0.000 0.260 71 D C -0.090 176.316 176.300 0.177 0.000 1.252 71 D CA -0.104 53.986 54.000 0.150 0.000 0.895 71 D CB 0.393 41.259 40.800 0.110 0.000 1.097 71 D HN 0.499 nan 8.370 nan 0.000 0.489 72 D N 1.260 121.780 120.400 0.199 0.000 2.643 72 D HA -0.032 4.581 4.640 -0.044 0.000 0.244 72 D C 0.697 177.150 176.300 0.257 0.000 1.257 72 D CA -0.247 53.897 54.000 0.240 0.000 0.831 72 D CB -0.355 40.697 40.800 0.420 0.000 1.043 72 D HN 0.203 nan 8.370 nan 0.000 0.488 73 S N -1.253 114.551 115.700 0.174 0.000 2.562 73 S HA 0.065 4.508 4.470 -0.044 0.000 0.221 73 S C 0.689 175.358 174.600 0.115 0.000 0.975 73 S CA -0.008 58.283 58.200 0.153 0.000 0.918 73 S CB 0.028 63.292 63.200 0.108 0.000 0.772 73 S HN 0.307 nan 8.310 nan 0.000 0.531 74 Q N -0.287 119.565 119.800 0.086 0.000 2.590 74 Q HA 0.307 4.621 4.340 -0.044 0.000 0.295 74 Q C -1.897 174.110 176.000 0.011 0.000 0.973 74 Q CA -0.904 54.926 55.803 0.045 0.000 0.768 74 Q CB 1.032 29.795 28.738 0.042 0.000 1.479 74 Q HN 0.029 nan 8.270 nan 0.000 0.419 75 D N 1.504 121.896 120.400 -0.012 0.000 2.671 75 D HA 0.081 4.694 4.640 -0.044 0.000 0.228 75 D C 0.236 176.536 176.300 0.001 0.000 1.102 75 D CA 0.461 54.442 54.000 -0.032 0.000 1.044 75 D CB 0.338 41.112 40.800 -0.043 0.000 1.113 75 D HN 0.276 nan 8.370 nan 0.000 0.480 76 K N 0.173 120.584 120.400 0.019 0.000 2.099 76 K HA 0.166 4.459 4.320 -0.044 0.000 0.203 76 K C 0.731 177.365 176.600 0.057 0.000 1.047 76 K CA 0.465 56.776 56.287 0.041 0.000 0.963 76 K CB 0.538 33.074 32.500 0.060 0.000 0.759 76 K HN 0.113 nan 8.250 nan 0.000 0.451 77 A N 1.840 124.690 122.820 0.049 0.000 2.323 77 A HA 0.483 4.776 4.320 -0.044 0.000 0.305 77 A C -0.528 177.146 177.584 0.151 0.000 1.275 77 A CA -0.690 51.415 52.037 0.113 0.000 0.804 77 A CB 0.707 19.654 19.000 -0.089 0.000 1.152 77 A HN 0.036 nan 8.150 nan 0.000 0.487 78 V N 0.582 120.607 119.914 0.184 0.000 3.001 78 V HA 0.925 5.019 4.120 -0.044 0.000 0.314 78 V C -1.047 175.086 176.094 0.065 0.000 1.099 78 V CA -1.035 61.340 62.300 0.124 0.000 0.989 78 V CB 1.741 33.572 31.823 0.013 0.000 1.040 78 V HN 1.012 nan 8.190 nan 0.000 0.434 79 L N 2.965 124.174 121.223 -0.022 0.000 2.385 79 L HA 0.910 5.223 4.340 -0.044 0.000 0.273 79 L C -0.445 176.331 176.870 -0.155 0.000 0.990 79 L CA -0.089 54.616 54.840 -0.226 0.000 0.821 79 L CB 1.560 43.253 42.059 -0.610 0.000 1.279 79 L HN 1.127 nan 8.230 nan 0.000 0.412 80 K N 3.058 123.358 120.400 -0.166 0.000 2.507 80 K HA 0.950 5.243 4.320 -0.044 0.000 0.284 80 K C -0.196 176.322 176.600 -0.137 0.000 1.038 80 K CA -0.577 55.646 56.287 -0.106 0.000 0.903 80 K CB 1.041 33.513 32.500 -0.046 0.000 1.531 80 K HN 1.105 nan 8.250 nan 0.000 0.430 81 G N -0.567 108.176 108.800 -0.095 0.000 2.615 81 G HA2 0.208 4.141 3.960 -0.044 0.000 0.218 81 G HA3 0.208 4.141 3.960 -0.044 0.000 0.218 81 G C 0.567 175.403 174.900 -0.108 0.000 1.339 81 G CA 0.291 45.343 45.100 -0.080 0.000 0.884 81 G HN 1.842 nan 8.290 nan 0.000 0.559 82 G N -0.634 108.133 108.800 -0.056 0.000 2.611 82 G HA2 -0.044 3.889 3.960 -0.044 0.000 0.301 82 G HA3 -0.044 3.889 3.960 -0.044 0.000 0.301 82 G C -0.365 174.539 174.900 0.006 0.000 1.233 82 G CA 1.663 46.748 45.100 -0.026 0.000 0.993 82 G HN 1.610 nan 8.290 nan 0.000 0.553 83 P HA 0.273 nan 4.420 nan 0.000 0.255 83 P C 0.634 177.903 177.300 -0.051 0.000 1.248 83 P CA 0.190 63.288 63.100 -0.003 0.000 0.807 83 P CB 0.030 31.746 31.700 0.026 0.000 1.150 84 L N 0.152 121.310 121.223 -0.109 0.000 2.375 84 L HA 0.409 4.722 4.340 -0.044 0.000 0.271 84 L C 0.515 177.395 176.870 0.016 0.000 1.107 84 L CA -0.213 54.573 54.840 -0.091 0.000 0.806 84 L CB 0.623 42.530 42.059 -0.253 0.000 1.146 84 L HN -0.198 nan 8.230 nan 0.000 0.447 85 D N 1.484 121.946 120.400 0.103 0.000 2.408 85 D HA 0.527 5.141 4.640 -0.044 0.000 0.243 85 D C 0.129 176.502 176.300 0.122 0.000 1.075 85 D CA 0.444 54.493 54.000 0.081 0.000 0.832 85 D CB 2.165 42.998 40.800 0.055 0.000 1.162 85 D HN 0.745 nan 8.370 nan 0.000 0.515 86 G N 1.954 110.786 108.800 0.053 0.000 2.710 86 G HA2 -0.163 3.771 3.960 -0.044 0.000 0.668 86 G HA3 -0.163 3.771 3.960 -0.044 0.000 0.668 86 G C -0.485 174.436 174.900 0.036 0.000 1.320 86 G CA -0.878 44.214 45.100 -0.013 0.000 0.860 86 G HN 0.401 nan 8.290 nan 0.000 0.538 87 T N 0.846 115.349 114.554 -0.086 0.000 2.795 87 T HA 0.607 4.930 4.350 -0.044 0.000 0.282 87 T C -0.925 173.666 174.700 -0.182 0.000 0.980 87 T CA 0.096 62.160 62.100 -0.060 0.000 1.012 87 T CB 1.097 69.901 68.868 -0.107 0.000 0.936 87 T HN 0.482 nan 8.240 nan 0.000 0.457 88 Y N 1.670 121.870 120.300 -0.167 0.000 2.328 88 Y HA 0.471 4.994 4.550 -0.046 0.000 0.336 88 Y C 0.618 176.417 175.900 -0.168 0.000 0.960 88 Y CA -1.065 56.932 58.100 -0.173 0.000 1.134 88 Y CB 1.247 39.634 38.460 -0.121 0.000 1.166 88 Y HN 0.417 nan 8.280 nan 0.000 0.464 89 R N 3.139 123.453 120.500 -0.309 0.000 2.297 89 R HA 0.405 4.718 4.340 -0.044 0.000 0.308 89 R C -0.948 175.246 176.300 -0.176 0.000 1.029 89 R CA -0.985 54.910 56.100 -0.342 0.000 0.929 89 R CB 0.658 30.480 30.300 -0.796 0.000 1.046 89 R HN 0.695 nan 8.270 nan 0.000 0.461 90 L N 5.631 126.808 121.223 -0.076 0.000 2.462 90 L HA 0.112 4.425 4.340 -0.044 0.000 0.272 90 L C 0.391 177.188 176.870 -0.122 0.000 1.166 90 L CA 0.861 55.508 54.840 -0.322 0.000 0.880 90 L CB 0.752 42.480 42.059 -0.552 0.000 1.142 90 L HN 0.865 nan 8.230 nan 0.000 0.473 91 I N 2.764 123.323 120.570 -0.019 0.000 3.971 91 I HA 0.196 4.339 4.170 -0.044 0.000 0.303 91 I C -0.002 176.202 176.117 0.145 0.000 1.233 91 I CA 0.139 61.526 61.300 0.146 0.000 1.346 91 I CB 0.198 38.328 38.000 0.217 0.000 1.273 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.382 120.234 119.800 0.086 0.000 2.756 92 Q HA 0.334 4.647 4.340 -0.044 0.000 0.295 92 Q C -1.596 174.503 176.000 0.164 0.000 0.903 92 Q CA -0.888 55.000 55.803 0.142 0.000 0.768 92 Q CB 1.608 30.345 28.738 -0.001 0.000 1.472 92 Q HN 0.124 nan 8.270 nan 0.000 0.416 93 F N -0.044 119.978 119.950 0.121 0.000 2.588 93 F HA 0.853 5.357 4.527 -0.039 0.000 0.310 93 F C -1.494 174.269 175.800 -0.063 0.000 1.082 93 F CA -0.643 57.365 58.000 0.013 0.000 0.929 93 F CB 1.602 40.604 39.000 0.004 0.000 1.254 93 F HN 0.941 nan 8.300 nan 0.000 0.455 94 N N 0.548 119.350 118.700 0.171 0.000 2.525 94 N HA 0.746 5.459 4.740 -0.044 0.000 0.270 94 N C -2.166 173.215 175.510 -0.215 0.000 1.321 94 N CA -0.778 52.246 53.050 -0.043 0.000 0.797 94 N CB 2.232 40.722 38.487 0.005 0.000 1.529 94 N HN 0.529 nan 8.380 nan 0.000 0.491 95 F N -1.179 118.592 119.950 -0.297 0.000 2.611 95 F HA 0.538 5.034 4.527 -0.051 0.000 0.324 95 F C -0.020 175.678 175.800 -0.170 0.000 1.061 95 F CA -0.472 57.465 58.000 -0.104 0.000 0.954 95 F CB 2.014 40.957 39.000 -0.095 0.000 1.301 95 F HN 0.299 nan 8.300 nan 0.000 0.482 96 H N 0.290 119.665 119.070 0.508 0.000 2.771 96 H HA 0.330 4.864 4.556 -0.038 0.000 0.361 96 H C -1.568 174.083 175.328 0.539 0.000 1.108 96 H CA -0.933 55.289 56.048 0.289 0.000 1.201 96 H CB 2.181 32.086 29.762 0.238 0.000 1.681 96 H HN 0.807 nan 8.280 nan 0.000 0.534 97 W N 1.448 122.978 121.300 0.383 0.000 3.042 97 W HA 0.696 5.319 4.660 -0.063 0.000 0.342 97 W C -0.812 175.918 176.519 0.352 0.000 1.240 97 W CA -1.321 56.227 57.345 0.338 0.000 1.166 97 W CB 0.548 30.234 29.460 0.377 0.000 1.469 97 W HN 0.702 nan 8.180 nan 0.000 0.579 98 G N -0.242 108.851 108.800 0.489 0.000 2.601 98 G HA2 0.430 4.364 3.960 -0.044 0.000 0.317 98 G HA3 0.430 4.364 3.960 -0.044 0.000 0.317 98 G C 0.206 175.337 174.900 0.386 0.000 1.246 98 G CA -0.436 44.905 45.100 0.402 0.000 1.012 98 G HN 0.908 nan 8.290 nan 0.000 0.494 99 S N -1.414 114.468 115.700 0.304 0.000 2.501 99 S HA 0.294 4.738 4.470 -0.044 0.000 0.220 99 S C 0.665 175.372 174.600 0.179 0.000 0.997 99 S CA 0.065 58.406 58.200 0.236 0.000 0.919 99 S CB -0.239 63.078 63.200 0.195 0.000 0.778 99 S HN 0.305 nan 8.310 nan 0.000 0.523 100 L N 0.582 121.905 121.223 0.167 0.000 2.376 100 L HA 0.473 4.787 4.340 -0.044 0.000 0.258 100 L C -0.066 176.860 176.870 0.093 0.000 1.013 100 L CA -0.903 54.003 54.840 0.110 0.000 0.822 100 L CB 1.642 43.755 42.059 0.090 0.000 1.388 100 L HN -0.179 nan 8.230 nan 0.000 0.413 101 D N 1.186 121.620 120.400 0.057 0.000 2.218 101 D HA -0.091 4.523 4.640 -0.044 0.000 0.204 101 D C 1.671 177.976 176.300 0.009 0.000 0.976 101 D CA 1.334 55.356 54.000 0.037 0.000 0.853 101 D CB 0.093 40.903 40.800 0.017 0.000 0.939 101 D HN 0.785 nan 8.370 nan 0.000 0.481 102 G N -0.138 108.658 108.800 -0.006 0.000 3.124 102 G HA2 0.033 3.967 3.960 -0.044 0.000 0.212 102 G HA3 0.033 3.967 3.960 -0.044 0.000 0.212 102 G C 0.286 175.131 174.900 -0.092 0.000 1.181 102 G CA -0.096 44.971 45.100 -0.054 0.000 0.803 102 G HN 0.350 nan 8.290 nan 0.000 0.529 103 Q N -3.248 116.504 119.800 -0.079 0.000 2.522 103 Q HA 0.606 4.920 4.340 -0.044 0.000 0.285 103 Q C 0.035 175.907 176.000 -0.214 0.000 0.982 103 Q CA -0.545 55.121 55.803 -0.228 0.000 0.805 103 Q CB 1.531 30.184 28.738 -0.140 0.000 1.457 103 Q HN 0.333 nan 8.270 nan 0.000 0.394 104 G N 0.648 109.098 108.800 -0.583 0.000 3.382 104 G HA2 -0.138 3.795 3.960 -0.044 0.000 0.214 104 G HA3 -0.138 3.795 3.960 -0.044 0.000 0.214 104 G C 0.050 174.828 174.900 -0.204 0.000 1.025 104 G CA 0.105 45.035 45.100 -0.283 0.000 0.869 104 G HN 1.105 nan 8.290 nan 0.000 0.458 105 S N 0.511 116.125 115.700 -0.145 0.000 2.603 105 S HA 0.593 5.036 4.470 -0.044 0.000 0.268 105 S C 0.826 175.422 174.600 -0.006 0.000 1.317 105 S CA 0.552 58.816 58.200 0.107 0.000 1.012 105 S CB 2.075 65.484 63.200 0.350 0.000 0.926 105 S HN 0.358 nan 8.310 nan 0.000 0.539 106 E N 0.627 120.925 120.200 0.163 0.000 2.065 106 E HA 0.034 4.358 4.350 -0.044 0.000 0.191 106 E C -0.097 176.512 176.600 0.015 0.000 0.960 106 E CA 0.520 56.979 56.400 0.098 0.000 0.824 106 E CB -0.198 29.516 29.700 0.024 0.000 0.793 106 E HN 0.762 nan 8.360 nan 0.000 0.459 107 H N 0.637 119.809 119.070 0.169 0.000 2.615 107 H HA 0.159 4.688 4.556 -0.045 0.000 0.363 107 H C 0.040 175.500 175.328 0.221 0.000 1.148 107 H CA 0.421 56.572 56.048 0.172 0.000 1.401 107 H CB 0.983 30.894 29.762 0.248 0.000 1.461 107 H HN 0.025 nan 8.280 nan 0.000 0.588 108 T N -1.109 113.548 114.554 0.172 0.000 2.906 108 T HA 0.614 4.938 4.350 -0.044 0.000 0.295 108 T C -0.912 173.756 174.700 -0.054 0.000 1.075 108 T CA -1.020 61.079 62.100 -0.001 0.000 1.005 108 T CB 1.205 70.029 68.868 -0.072 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.281 122.114 119.914 -0.134 0.000 2.378 109 V HA 0.363 4.456 4.120 -0.044 0.000 0.288 109 V C -0.466 175.549 176.094 -0.131 0.000 1.016 109 V CA -0.680 61.524 62.300 -0.159 0.000 0.840 109 V CB 0.851 32.623 31.823 -0.085 0.000 0.994 109 V HN 1.114 nan 8.190 nan 0.000 0.431 110 D N 4.921 125.243 120.400 -0.130 0.000 2.686 110 D HA -0.183 4.431 4.640 -0.044 0.000 0.235 110 D C 1.084 177.335 176.300 -0.081 0.000 1.160 110 D CA 0.910 54.862 54.000 -0.081 0.000 0.645 110 D CB -0.450 40.325 40.800 -0.041 0.000 1.039 110 D HN 0.823 nan 8.370 nan 0.000 0.423 111 K N -2.653 117.690 120.400 -0.094 0.000 3.572 111 K HA -0.269 4.025 4.320 -0.044 0.000 0.306 111 K C 0.591 177.114 176.600 -0.128 0.000 1.286 111 K CA 1.375 57.606 56.287 -0.093 0.000 1.010 111 K CB -1.315 31.144 32.500 -0.068 0.000 1.268 111 K HN 0.593 nan 8.250 nan 0.000 0.438 112 K N 2.485 122.786 120.400 -0.165 0.000 2.379 112 K HA 0.099 4.393 4.320 -0.044 0.000 0.284 112 K C -0.345 176.062 176.600 -0.322 0.000 1.044 112 K CA 0.216 56.349 56.287 -0.257 0.000 0.974 112 K CB 0.479 32.790 32.500 -0.315 0.000 0.962 112 K HN 0.001 nan 8.250 nan 0.000 0.474 113 K N 3.427 123.632 120.400 -0.326 0.000 2.130 113 K HA 0.204 4.498 4.320 -0.044 0.000 0.268 113 K C -0.839 175.533 176.600 -0.380 0.000 0.983 113 K CA -0.632 55.475 56.287 -0.300 0.000 0.893 113 K CB 0.955 33.278 32.500 -0.294 0.000 1.066 113 K HN 0.394 nan 8.250 nan 0.000 0.450 114 Y N -0.298 119.886 120.300 -0.194 0.000 2.545 114 Y HA 0.216 4.739 4.550 -0.045 0.000 0.324 114 Y C 1.316 177.197 175.900 -0.031 0.000 1.220 114 Y CA -0.231 57.812 58.100 -0.095 0.000 1.290 114 Y CB 1.256 39.693 38.460 -0.038 0.000 1.355 114 Y HN 0.742 nan 8.280 nan 0.000 0.516 115 A N 0.782 123.729 122.820 0.212 0.000 2.015 115 A HA 0.391 4.684 4.320 -0.044 0.000 0.219 115 A C 0.710 178.442 177.584 0.246 0.000 1.163 115 A CA 1.570 53.704 52.037 0.162 0.000 0.646 115 A CB -0.512 18.567 19.000 0.130 0.000 0.806 115 A HN 0.762 nan 8.150 nan 0.000 0.448 116 A N -1.748 121.268 122.820 0.327 0.000 2.540 116 A HA 0.650 4.943 4.320 -0.044 0.000 0.291 116 A C -1.080 176.767 177.584 0.438 0.000 1.083 116 A CA -0.197 52.102 52.037 0.436 0.000 0.650 116 A CB 0.619 19.937 19.000 0.530 0.000 1.292 116 A HN 0.224 nan 8.150 nan 0.000 0.435 117 E N -0.087 120.381 120.200 0.447 0.000 2.290 117 E HA 0.523 4.847 4.350 -0.044 0.000 0.274 117 E C -2.056 174.610 176.600 0.109 0.000 0.889 117 E CA -0.645 55.912 56.400 0.261 0.000 0.760 117 E CB 1.820 31.641 29.700 0.201 0.000 1.206 117 E HN 0.806 nan 8.360 nan 0.000 0.419 118 L N 4.382 125.574 121.223 -0.053 0.000 2.295 118 L HA 0.462 4.776 4.340 -0.044 0.000 0.285 118 L C -1.547 175.231 176.870 -0.154 0.000 1.035 118 L CA -0.127 54.494 54.840 -0.365 0.000 0.806 118 L CB 1.084 42.898 42.059 -0.409 0.000 1.214 118 L HN 0.638 nan 8.230 nan 0.000 0.426 119 H N 5.341 124.396 119.070 -0.024 0.000 2.589 119 H HA 0.499 5.027 4.556 -0.047 0.000 0.335 119 H C -1.055 174.312 175.328 0.065 0.000 1.019 119 H CA -0.779 55.340 56.048 0.118 0.000 1.213 119 H CB 1.538 31.470 29.762 0.282 0.000 1.472 119 H HN 0.505 nan 8.280 nan 0.000 0.508 120 L N 4.607 125.940 121.223 0.184 0.000 2.277 120 L HA 0.286 4.599 4.340 -0.044 0.000 0.284 120 L C -0.515 176.378 176.870 0.039 0.000 1.028 120 L CA -0.770 54.132 54.840 0.104 0.000 0.835 120 L CB 1.088 43.239 42.059 0.154 0.000 1.215 120 L HN 0.372 nan 8.230 nan 0.000 0.425 121 V N 2.693 122.580 119.914 -0.044 0.000 2.432 121 V HA 0.312 4.406 4.120 -0.044 0.000 0.275 121 V C -0.434 175.596 176.094 -0.107 0.000 1.043 121 V CA -0.540 61.764 62.300 0.008 0.000 0.925 121 V CB 0.788 32.670 31.823 0.099 0.000 0.985 121 V HN 0.608 nan 8.190 nan 0.000 0.466 122 H N 3.341 122.503 119.070 0.153 0.000 2.768 122 H HA 0.621 5.152 4.556 -0.042 0.000 0.371 122 H C -0.761 174.802 175.328 0.392 0.000 1.151 122 H CA -0.686 55.482 56.048 0.199 0.000 1.165 122 H CB 1.564 31.400 29.762 0.123 0.000 1.722 122 H HN 0.793 nan 8.280 nan 0.000 0.543 123 W N 1.394 122.924 121.300 0.383 0.000 2.666 123 W HA 0.424 5.057 4.660 -0.045 0.000 0.334 123 W C -0.654 175.872 176.519 0.012 0.000 1.051 123 W CA -0.929 56.573 57.345 0.262 0.000 1.224 123 W CB 0.906 30.530 29.460 0.273 0.000 1.405 123 W HN 0.466 nan 8.180 nan 0.000 0.513 124 N N 3.398 122.047 118.700 -0.084 0.000 2.434 124 N HA -0.028 4.685 4.740 -0.044 0.000 0.268 124 N C 0.697 176.096 175.510 -0.185 0.000 1.256 124 N CA 0.642 53.288 53.050 -0.673 0.000 0.914 124 N CB 0.809 38.974 38.487 -0.537 0.000 1.088 124 N HN 0.543 nan 8.380 nan 0.000 0.478 128 Y N 1.715 122.066 120.300 0.085 0.000 2.466 128 Y HA 0.368 4.892 4.550 -0.044 0.000 0.272 128 Y C 1.879 177.832 175.900 0.089 0.000 1.169 128 Y CA 0.574 58.717 58.100 0.073 0.000 1.285 128 Y CB 0.839 39.322 38.460 0.039 0.000 1.078 128 Y HN 0.472 nan 8.280 nan 0.000 0.523 129 G N 0.643 109.618 108.800 0.292 0.000 2.990 129 G HA2 -0.362 3.571 3.960 -0.044 0.000 0.225 129 G HA3 -0.362 3.571 3.960 -0.044 0.000 0.225 129 G C -0.005 174.963 174.900 0.113 0.000 1.304 129 G CA 0.685 45.919 45.100 0.223 0.000 0.816 129 G HN 0.519 nan 8.290 nan 0.000 0.528 130 D N -1.899 118.379 120.400 -0.203 0.000 2.596 130 D HA 0.603 5.216 4.640 -0.044 0.000 0.262 130 D C 0.628 176.368 176.300 -0.933 0.000 1.210 130 D CA -0.357 53.219 54.000 -0.707 0.000 0.873 130 D CB 0.154 40.769 40.800 -0.309 0.000 1.408 130 D HN 0.245 nan 8.370 nan 0.000 0.441 131 F N 0.792 119.968 119.950 -1.290 0.000 2.171 131 F HA 0.084 4.587 4.527 -0.041 0.000 0.300 131 F C 2.156 177.718 175.800 -0.396 0.000 1.090 131 F CA 2.280 59.736 58.000 -0.906 0.000 1.293 131 F CB -0.378 38.185 39.000 -0.729 0.000 1.013 131 F HN 0.522 nan 8.300 nan 0.000 0.486 132 G N 0.462 109.132 108.800 -0.217 0.000 2.442 132 G HA2 -0.241 3.692 3.960 -0.044 0.000 0.219 132 G HA3 -0.241 3.692 3.960 -0.044 0.000 0.219 132 G C 1.761 176.514 174.900 -0.245 0.000 1.141 132 G CA 0.760 45.751 45.100 -0.183 0.000 0.763 132 G HN 0.203 nan 8.290 nan 0.000 0.554 133 K N 0.835 121.099 120.400 -0.227 0.000 2.076 133 K HA 0.170 4.464 4.320 -0.044 0.000 0.204 133 K C 2.895 179.312 176.600 -0.306 0.000 1.051 133 K CA 0.994 57.163 56.287 -0.196 0.000 0.949 133 K CB -0.766 31.684 32.500 -0.084 0.000 0.726 133 K HN 0.244 nan 8.250 nan 0.000 0.443 134 A N 1.803 124.448 122.820 -0.291 0.000 1.908 134 A HA -0.149 4.144 4.320 -0.044 0.000 0.218 134 A C 2.316 179.666 177.584 -0.390 0.000 1.181 134 A CA 2.103 53.969 52.037 -0.286 0.000 0.627 134 A CB -0.935 18.055 19.000 -0.015 0.000 0.818 134 A HN 0.173 nan 8.150 nan 0.000 0.445 135 V N -2.650 116.968 119.914 -0.493 0.000 3.078 135 V HA -0.190 3.904 4.120 -0.044 0.000 0.265 135 V C 1.586 177.515 176.094 -0.275 0.000 1.122 135 V CA 2.075 64.127 62.300 -0.413 0.000 1.141 135 V CB -1.028 30.507 31.823 -0.481 0.000 0.735 135 V HN 0.641 nan 8.190 nan 0.000 0.498 136 Q N -0.051 119.577 119.800 -0.286 0.000 2.360 136 Q HA 0.206 4.519 4.340 -0.044 0.000 0.202 136 Q C 0.071 175.924 176.000 -0.245 0.000 0.915 136 Q CA 0.060 55.730 55.803 -0.222 0.000 0.943 136 Q CB 0.313 28.934 28.738 -0.194 0.000 1.064 136 Q HN 0.658 nan 8.270 nan 0.000 0.511 137 Q N 0.393 119.994 119.800 -0.333 0.000 2.309 137 Q HA 0.199 4.512 4.340 -0.044 0.000 0.264 137 Q C -1.896 174.011 176.000 -0.156 0.000 1.008 137 Q CA -2.236 53.371 55.803 -0.327 0.000 0.853 137 Q CB 1.175 29.474 28.738 -0.733 0.000 1.314 137 Q HN -0.076 nan 8.270 nan 0.000 0.448 138 P HA -0.154 nan 4.420 nan 0.000 0.219 138 P C 0.098 177.416 177.300 0.029 0.000 1.146 138 P CA 1.402 64.496 63.100 -0.010 0.000 0.808 138 P CB 0.380 32.088 31.700 0.013 0.000 0.779 139 D N -1.511 118.935 120.400 0.076 0.000 2.696 139 D HA 0.153 4.767 4.640 -0.044 0.000 0.269 139 D C 1.514 177.977 176.300 0.271 0.000 1.319 139 D CA -0.537 53.564 54.000 0.169 0.000 0.826 139 D CB -0.837 40.087 40.800 0.207 0.000 1.086 139 D HN 0.010 nan 8.370 nan 0.000 0.481 140 G N 0.270 109.144 108.800 0.123 0.000 2.403 140 G HA2 0.105 4.038 3.960 -0.044 0.000 0.216 140 G HA3 0.105 4.038 3.960 -0.044 0.000 0.216 140 G C 0.678 175.731 174.900 0.255 0.000 1.154 140 G CA 0.323 45.498 45.100 0.125 0.000 0.784 140 G HN 0.291 nan 8.290 nan 0.000 0.538 141 L N -0.297 121.045 121.223 0.198 0.000 2.323 141 L HA 0.748 5.061 4.340 -0.044 0.000 0.265 141 L C -0.644 176.271 176.870 0.076 0.000 1.012 141 L CA -1.138 53.836 54.840 0.224 0.000 0.820 141 L CB 2.398 44.488 42.059 0.052 0.000 1.334 141 L HN 0.049 nan 8.230 nan 0.000 0.427 142 A N 1.831 124.645 122.820 -0.011 0.000 2.357 142 A HA 0.715 5.009 4.320 -0.044 0.000 0.295 142 A C -1.069 176.373 177.584 -0.237 0.000 1.121 142 A CA -0.420 51.406 52.037 -0.352 0.000 0.742 142 A CB 1.427 19.960 19.000 -0.778 0.000 1.181 142 A HN 0.336 nan 8.150 nan 0.000 0.454 143 V N 3.224 122.843 119.914 -0.491 0.000 2.417 143 V HA 0.409 4.503 4.120 -0.044 0.000 0.291 143 V C -0.518 175.400 176.094 -0.294 0.000 1.024 143 V CA -0.574 61.444 62.300 -0.470 0.000 0.861 143 V CB 1.447 32.613 31.823 -1.095 0.000 0.985 143 V HN 0.795 nan 8.190 nan 0.000 0.436 144 L N 4.743 125.951 121.223 -0.025 0.000 2.257 144 L HA 0.771 5.085 4.340 -0.044 0.000 0.290 144 L C 0.606 177.568 176.870 0.154 0.000 1.044 144 L CA 0.424 55.285 54.840 0.035 0.000 0.810 144 L CB 0.889 42.992 42.059 0.074 0.000 1.193 144 L HN 0.749 nan 8.230 nan 0.000 0.425 145 G N 6.295 115.205 108.800 0.183 0.000 2.372 145 G HA2 0.634 4.568 3.960 -0.044 0.000 0.323 145 G HA3 0.634 4.568 3.960 -0.044 0.000 0.323 145 G C -0.898 173.938 174.900 -0.108 0.000 1.152 145 G CA -0.398 44.821 45.100 0.199 0.000 0.906 145 G HN 0.556 nan 8.290 nan 0.000 0.460 146 I N 1.655 122.143 120.570 -0.138 0.000 2.466 146 I HA 0.335 4.479 4.170 -0.044 0.000 0.289 146 I C -0.814 175.189 176.117 -0.190 0.000 1.026 146 I CA -0.694 60.494 61.300 -0.186 0.000 1.078 146 I CB 2.100 40.069 38.000 -0.051 0.000 1.249 146 I HN 0.240 nan 8.210 nan 0.000 0.429 147 F N 5.929 125.836 119.950 -0.073 0.000 2.389 147 F HA 0.436 4.936 4.527 -0.045 0.000 0.337 147 F C -0.093 175.642 175.800 -0.109 0.000 1.112 147 F CA -0.473 57.399 58.000 -0.214 0.000 1.192 147 F CB 0.733 39.240 39.000 -0.821 0.000 1.185 147 F HN 0.136 nan 8.300 nan 0.000 0.552 148 L N 3.301 124.670 121.223 0.243 0.000 2.333 148 L HA 0.460 4.773 4.340 -0.044 0.000 0.280 148 L C -0.390 176.643 176.870 0.272 0.000 1.004 148 L CA -0.699 54.278 54.840 0.228 0.000 0.820 148 L CB 1.783 43.997 42.059 0.259 0.000 1.247 148 L HN 0.594 nan 8.230 nan 0.000 0.416 149 K N 1.921 122.459 120.400 0.230 0.000 2.267 149 K HA 0.794 5.087 4.320 -0.044 0.000 0.246 149 K C -1.169 175.499 176.600 0.113 0.000 0.954 149 K CA -0.903 55.522 56.287 0.231 0.000 0.824 149 K CB 2.067 34.733 32.500 0.276 0.000 1.167 149 K HN 0.172 nan 8.250 nan 0.000 0.431 150 V N 2.085 122.042 119.914 0.072 0.000 2.488 150 V HA 0.450 4.543 4.120 -0.044 0.000 0.277 150 V C 0.595 176.704 176.094 0.025 0.000 1.046 150 V CA 0.761 63.077 62.300 0.026 0.000 0.986 150 V CB 0.317 32.144 31.823 0.005 0.000 0.989 150 V HN 1.091 nan 8.190 nan 0.000 0.475 151 G N 3.688 112.497 108.800 0.015 0.000 3.078 151 G HA2 0.324 4.257 3.960 -0.044 0.000 0.131 151 G HA3 0.324 4.257 3.960 -0.044 0.000 0.131 151 G C -0.185 174.719 174.900 0.006 0.000 1.219 151 G CA 0.248 45.357 45.100 0.015 0.000 1.319 151 G HN 0.748 nan 8.290 nan 0.000 0.653 152 S N 0.382 116.089 115.700 0.011 0.000 2.603 152 S HA 0.663 5.107 4.470 -0.044 0.000 0.268 152 S C 0.519 175.122 174.600 0.006 0.000 1.317 152 S CA 0.284 58.488 58.200 0.007 0.000 1.012 152 S CB 1.396 64.602 63.200 0.011 0.000 0.926 152 S HN 1.663 nan 8.310 nan 0.000 0.539 153 A N 0.857 123.678 122.820 0.002 0.000 2.407 153 A HA 0.479 4.772 4.320 -0.044 0.000 0.248 153 A C 0.221 177.817 177.584 0.019 0.000 1.082 153 A CA -0.403 51.635 52.037 0.001 0.000 0.785 153 A CB -0.047 18.952 19.000 -0.002 0.000 1.020 153 A HN 0.710 nan 8.150 nan 0.000 0.489 154 K N 2.826 123.244 120.400 0.029 0.000 2.292 154 K HA 0.450 4.743 4.320 -0.044 0.000 0.270 154 K C -2.264 174.379 176.600 0.072 0.000 1.062 154 K CA -2.205 54.116 56.287 0.057 0.000 0.916 154 K CB 1.058 33.606 32.500 0.081 0.000 1.166 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.136 nan 4.420 nan 0.000 0.215 155 P C 0.880 178.246 177.300 0.110 0.000 1.157 155 P CA 1.269 64.411 63.100 0.070 0.000 0.874 155 P CB 0.235 31.965 31.700 0.050 0.000 0.790 156 G N -0.942 107.931 108.800 0.121 0.000 2.625 156 G HA2 -0.180 3.753 3.960 -0.044 0.000 0.214 156 G HA3 -0.180 3.753 3.960 -0.044 0.000 0.214 156 G C 1.261 176.368 174.900 0.345 0.000 1.132 156 G CA 0.196 45.400 45.100 0.172 0.000 0.782 156 G HN 0.234 nan 8.290 nan 0.000 0.538 157 L N -0.531 120.865 121.223 0.288 0.000 2.513 157 L HA 0.335 4.648 4.340 -0.044 0.000 0.222 157 L C 2.450 179.476 176.870 0.261 0.000 1.096 157 L CA 0.832 55.870 54.840 0.330 0.000 0.857 157 L CB 0.102 42.300 42.059 0.231 0.000 1.026 157 L HN 0.151 nan 8.230 nan 0.000 0.469 158 Q N 0.341 120.260 119.800 0.199 0.000 2.135 158 Q HA -0.242 4.071 4.340 -0.044 0.000 0.204 158 Q C 2.097 178.203 176.000 0.177 0.000 0.981 158 Q CA 1.918 57.805 55.803 0.141 0.000 0.856 158 Q CB -0.079 28.719 28.738 0.099 0.000 0.902 158 Q HN 0.439 nan 8.270 nan 0.000 0.425 159 K N -1.018 119.551 120.400 0.282 0.000 2.063 159 K HA -0.136 4.157 4.320 -0.044 0.000 0.208 159 K C 1.959 178.767 176.600 0.345 0.000 1.048 159 K CA 1.543 58.025 56.287 0.326 0.000 0.928 159 K CB -0.159 32.617 32.500 0.461 0.000 0.713 159 K HN 0.098 nan 8.250 nan 0.000 0.442 160 V N 0.794 120.880 119.914 0.287 0.000 2.307 160 V HA -0.214 3.879 4.120 -0.044 0.000 0.245 160 V C 2.278 178.314 176.094 -0.097 0.000 1.045 160 V CA 1.415 63.724 62.300 0.016 0.000 1.024 160 V CB -0.301 31.552 31.823 0.049 0.000 0.651 160 V HN 0.080 nan 8.190 nan 0.000 0.449 161 V N 0.350 120.269 119.914 0.010 0.000 2.287 161 V HA -0.293 3.801 4.120 -0.044 0.000 0.248 161 V C 2.298 178.352 176.094 -0.067 0.000 1.053 161 V CA 2.328 64.608 62.300 -0.034 0.000 1.027 161 V CB -0.738 31.081 31.823 -0.008 0.000 0.646 161 V HN 0.564 nan 8.190 nan 0.000 0.447 162 D N -0.579 119.816 120.400 -0.009 0.000 2.218 162 D HA -0.126 4.487 4.640 -0.044 0.000 0.204 162 D C 1.910 178.191 176.300 -0.031 0.000 0.976 162 D CA 1.232 55.228 54.000 -0.006 0.000 0.853 162 D CB -0.103 40.720 40.800 0.038 0.000 0.939 162 D HN 0.383 nan 8.370 nan 0.000 0.481 163 V N 0.527 120.411 119.914 -0.051 0.000 3.406 163 V HA 0.007 4.101 4.120 -0.044 0.000 0.263 163 V C 2.075 178.048 176.094 -0.201 0.000 1.172 163 V CA 0.285 62.533 62.300 -0.086 0.000 1.140 163 V CB -0.163 31.643 31.823 -0.027 0.000 0.784 163 V HN 0.133 nan 8.190 nan 0.000 0.467 164 L N -0.315 120.742 121.223 -0.276 0.000 2.187 164 L HA -0.179 4.134 4.340 -0.044 0.000 0.213 164 L C 2.265 179.006 176.870 -0.214 0.000 1.100 164 L CA 1.721 56.354 54.840 -0.344 0.000 0.765 164 L CB -0.666 41.152 42.059 -0.403 0.000 0.904 164 L HN 0.342 nan 8.230 nan 0.000 0.437 165 D N -0.316 119.997 120.400 -0.144 0.000 2.178 165 D HA -0.137 4.476 4.640 -0.044 0.000 0.201 165 D C 2.306 178.555 176.300 -0.086 0.000 0.980 165 D CA 1.663 55.605 54.000 -0.097 0.000 0.842 165 D CB 0.144 40.903 40.800 -0.067 0.000 0.948 165 D HN 0.393 nan 8.370 nan 0.000 0.472 166 S N 0.112 115.755 115.700 -0.094 0.000 2.496 166 S HA -0.050 4.394 4.470 -0.044 0.000 0.224 166 S C 1.547 176.095 174.600 -0.085 0.000 0.996 166 S CA -0.063 58.092 58.200 -0.075 0.000 0.927 166 S CB -0.353 62.811 63.200 -0.059 0.000 0.774 166 S HN 0.403 nan 8.310 nan 0.000 0.524 167 I N -2.676 117.822 120.570 -0.121 0.000 3.283 167 I HA 0.516 4.660 4.170 -0.044 0.000 0.342 167 I C 1.233 177.291 176.117 -0.100 0.000 1.510 167 I CA -0.701 60.532 61.300 -0.113 0.000 1.006 167 I CB 0.465 38.375 38.000 -0.151 0.000 1.596 167 I HN -0.120 nan 8.210 nan 0.000 0.509 168 K N 1.795 122.146 120.400 -0.081 0.000 2.103 168 K HA -0.064 4.229 4.320 -0.044 0.000 0.207 168 K C 0.749 177.328 176.600 -0.035 0.000 1.048 168 K CA 1.921 58.171 56.287 -0.062 0.000 0.930 168 K CB 0.017 32.487 32.500 -0.050 0.000 0.716 168 K HN 0.711 nan 8.250 nan 0.000 0.444 169 T N -1.536 113.002 114.554 -0.028 0.000 2.950 169 T HA 0.263 4.586 4.350 -0.044 0.000 0.288 169 T C -0.314 174.378 174.700 -0.014 0.000 1.035 169 T CA -1.004 61.088 62.100 -0.013 0.000 1.028 169 T CB 2.172 71.034 68.868 -0.012 0.000 1.109 169 T HN 0.023 nan 8.240 nan 0.000 0.514 170 K N 0.172 120.567 120.400 -0.009 0.000 2.472 170 K HA 0.308 4.601 4.320 -0.044 0.000 0.280 170 K C 1.350 177.929 176.600 -0.035 0.000 1.028 170 K CA 1.202 57.474 56.287 -0.025 0.000 1.045 170 K CB -0.725 31.747 32.500 -0.047 0.000 0.902 170 K HN 1.105 nan 8.250 nan 0.000 0.478 171 G N 3.236 112.017 108.800 -0.033 0.000 2.232 171 G HA2 -0.199 3.734 3.960 -0.044 0.000 0.226 171 G HA3 -0.199 3.734 3.960 -0.044 0.000 0.226 171 G C -0.338 174.544 174.900 -0.030 0.000 0.996 171 G CA -0.258 44.822 45.100 -0.033 0.000 0.626 171 G HN 0.558 nan 8.290 nan 0.000 0.509 172 K N 1.520 121.901 120.400 -0.031 0.000 2.326 172 K HA 0.558 4.851 4.320 -0.044 0.000 0.275 172 K C 0.455 177.028 176.600 -0.044 0.000 1.018 172 K CA 0.718 56.983 56.287 -0.038 0.000 0.962 172 K CB 1.466 33.940 32.500 -0.044 0.000 0.953 172 K HN 0.870 nan 8.250 nan 0.000 0.475 173 S N -0.359 115.313 115.700 -0.046 0.000 2.588 173 S HA 0.842 5.285 4.470 -0.044 0.000 0.275 173 S C -1.258 173.312 174.600 -0.051 0.000 1.130 173 S CA -0.955 57.212 58.200 -0.054 0.000 0.855 173 S CB 2.218 65.392 63.200 -0.044 0.000 1.116 173 S HN 0.648 nan 8.310 nan 0.000 0.472 174 A N 1.092 123.879 122.820 -0.055 0.000 2.549 174 A HA 0.694 4.987 4.320 -0.044 0.000 0.297 174 A C -1.306 176.284 177.584 0.011 0.000 1.061 174 A CA -0.842 51.180 52.037 -0.025 0.000 0.690 174 A CB 1.027 20.008 19.000 -0.032 0.000 1.287 174 A HN 0.825 nan 8.150 nan 0.000 0.402 175 D N 0.519 120.938 120.400 0.032 0.000 2.424 175 D HA 0.306 4.920 4.640 -0.044 0.000 0.244 175 D C -1.301 175.085 176.300 0.144 0.000 1.134 175 D CA 1.216 55.246 54.000 0.050 0.000 0.881 175 D CB 0.864 41.677 40.800 0.022 0.000 1.191 175 D HN 0.334 nan 8.370 nan 0.000 0.445 176 F N 2.018 121.914 119.950 -0.089 0.000 2.794 176 F HA 0.078 4.585 4.527 -0.033 0.000 0.353 176 F C -0.094 175.663 175.800 -0.071 0.000 1.371 176 F CA -0.552 57.394 58.000 -0.090 0.000 1.173 176 F CB 0.496 39.402 39.000 -0.156 0.000 1.693 176 F HN 0.060 nan 8.300 nan 0.000 0.606 177 T N -1.157 113.298 114.554 -0.164 0.000 2.902 177 T HA 0.336 4.660 4.350 -0.044 0.000 0.280 177 T C 0.452 175.048 174.700 -0.174 0.000 0.992 177 T CA -0.289 61.730 62.100 -0.136 0.000 1.015 177 T CB 1.196 70.022 68.868 -0.070 0.000 1.044 177 T HN 0.498 nan 8.240 nan 0.000 0.520 178 N N -1.486 117.165 118.700 -0.082 0.000 2.741 178 N HA -0.187 4.526 4.740 -0.044 0.000 0.250 178 N C -0.908 174.573 175.510 -0.049 0.000 1.115 178 N CA 0.496 53.515 53.050 -0.052 0.000 0.724 178 N CB -1.772 36.679 38.487 -0.060 0.000 1.090 178 N HN 0.644 nan 8.380 nan 0.000 0.558 179 F N 1.647 121.494 119.950 -0.172 0.000 2.410 179 F HA 0.323 4.828 4.527 -0.036 0.000 0.348 179 F C 0.329 176.214 175.800 0.142 0.000 1.106 179 F CA -0.956 56.999 58.000 -0.075 0.000 1.163 179 F CB 0.721 39.676 39.000 -0.075 0.000 1.129 179 F HN -0.043 nan 8.300 nan 0.000 0.516 180 D N 8.531 128.493 120.400 -0.731 0.000 2.359 180 D HA 0.254 4.867 4.640 -0.044 0.000 0.230 180 D C -1.714 174.270 176.300 -0.527 0.000 1.118 180 D CA -2.365 51.393 54.000 -0.404 0.000 0.844 180 D CB 1.670 42.319 40.800 -0.251 0.000 1.059 180 D HN 0.312 nan 8.370 nan 0.000 0.493 181 P HA -0.065 nan 4.420 nan 0.000 0.226 181 P C 1.030 178.391 177.300 0.101 0.000 1.153 181 P CA 0.355 63.515 63.100 0.099 0.000 0.777 181 P CB 0.492 32.209 31.700 0.027 0.000 0.794 182 R N -0.115 120.442 120.500 0.095 0.000 2.193 182 R HA -0.010 4.303 4.340 -0.044 0.000 0.229 182 R C 2.405 178.730 176.300 0.042 0.000 1.110 182 R CA 1.215 57.380 56.100 0.107 0.000 0.988 182 R CB -0.920 29.423 30.300 0.072 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.108 108.903 108.800 -0.009 0.000 2.848 183 G HA2 -0.072 3.861 3.960 -0.044 0.000 0.208 183 G HA3 -0.072 3.861 3.960 -0.044 0.000 0.208 183 G C 1.085 176.033 174.900 0.079 0.000 1.152 183 G CA 0.110 45.219 45.100 0.014 0.000 0.789 183 G HN 0.181 nan 8.290 nan 0.000 0.531 184 L N -0.244 121.036 121.223 0.094 0.000 2.664 184 L HA 0.392 4.705 4.340 -0.044 0.000 0.233 184 L C 0.558 177.470 176.870 0.070 0.000 1.113 184 L CA -0.217 54.688 54.840 0.107 0.000 0.896 184 L CB 0.174 42.283 42.059 0.083 0.000 1.163 184 L HN 0.033 nan 8.230 nan 0.000 0.497 185 L N 2.050 123.308 121.223 0.058 0.000 2.371 185 L HA 0.298 4.612 4.340 -0.044 0.000 0.272 185 L C -1.744 175.137 176.870 0.020 0.000 1.124 185 L CA -1.704 53.156 54.840 0.033 0.000 0.816 185 L CB 0.394 42.464 42.059 0.018 0.000 1.129 185 L HN -0.133 nan 8.230 nan 0.000 0.448 186 P HA 0.043 nan 4.420 nan 0.000 0.279 186 P C 0.156 177.447 177.300 -0.014 0.000 1.282 186 P CA -0.431 62.670 63.100 0.001 0.000 0.788 186 P CB 0.952 32.647 31.700 -0.008 0.000 1.139 187 E N -0.375 119.814 120.200 -0.019 0.000 2.072 187 E HA -0.069 4.254 4.350 -0.044 0.000 0.191 187 E C 0.568 177.142 176.600 -0.043 0.000 0.985 187 E CA 0.620 57.004 56.400 -0.027 0.000 0.801 187 E CB 0.037 29.723 29.700 -0.025 0.000 0.750 187 E HN 0.357 nan 8.360 nan 0.000 0.452 188 S N -0.635 115.030 115.700 -0.059 0.000 2.565 188 S HA 0.333 4.776 4.470 -0.044 0.000 0.290 188 S C 0.249 174.803 174.600 -0.076 0.000 1.150 188 S CA -0.733 57.418 58.200 -0.081 0.000 1.058 188 S CB 1.120 64.244 63.200 -0.127 0.000 1.032 188 S HN 0.279 nan 8.310 nan 0.000 0.510 189 L N 2.536 123.723 121.223 -0.060 0.000 2.965 189 L HA 0.343 4.657 4.340 -0.044 0.000 0.254 189 L C -0.281 176.620 176.870 0.052 0.000 1.220 189 L CA -0.300 54.532 54.840 -0.015 0.000 1.023 189 L CB 0.059 42.111 42.059 -0.011 0.000 1.355 189 L HN 0.532 nan 8.230 nan 0.000 0.545 190 D N 1.167 121.510 120.400 -0.094 0.000 2.414 190 D HA 0.246 4.860 4.640 -0.044 0.000 0.242 190 D C -0.433 175.785 176.300 -0.138 0.000 1.129 190 D CA 0.704 54.584 54.000 -0.200 0.000 0.885 190 D CB 0.807 41.263 40.800 -0.575 0.000 1.198 190 D HN 0.122 nan 8.370 nan 0.000 0.437 191 Y N -1.501 118.747 120.300 -0.086 0.000 2.705 191 Y HA 0.635 5.159 4.550 -0.044 0.000 0.332 191 Y C -1.483 174.433 175.900 0.027 0.000 1.221 191 Y CA -1.434 56.625 58.100 -0.069 0.000 1.059 191 Y CB 1.119 39.584 38.460 0.008 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.673 122.256 121.300 0.471 0.000 2.689 192 W HA 0.630 5.263 4.660 -0.045 0.000 0.340 192 W C -0.869 175.911 176.519 0.435 0.000 1.060 192 W CA -0.765 56.789 57.345 0.350 0.000 1.218 192 W CB 2.363 31.995 29.460 0.287 0.000 1.410 192 W HN 0.710 nan 8.180 nan 0.000 0.528 193 T N 2.644 117.562 114.554 0.607 0.000 2.933 193 T HA 0.667 4.990 4.350 -0.044 0.000 0.305 193 T C -1.712 173.250 174.700 0.436 0.000 1.092 193 T CA -0.214 62.158 62.100 0.452 0.000 1.008 193 T CB 1.333 70.412 68.868 0.352 0.000 1.102 193 T HN 0.321 nan 8.240 nan 0.000 0.469 194 Y N 2.088 122.530 120.300 0.236 0.000 2.624 194 Y HA 0.758 5.281 4.550 -0.045 0.000 0.334 194 Y C -3.258 172.774 175.900 0.219 0.000 1.155 194 Y CA -2.516 55.698 58.100 0.191 0.000 1.046 194 Y CB 0.764 39.321 38.460 0.161 0.000 1.316 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.477 nan 4.420 nan 0.000 0.287 195 P C -0.457 176.920 177.300 0.128 0.000 1.281 195 P CA 0.430 63.566 63.100 0.060 0.000 0.781 195 P CB 1.814 33.581 31.700 0.112 0.000 0.903 196 G N 1.915 110.780 108.800 0.108 0.000 3.107 196 G HA2 0.661 4.595 3.960 -0.044 0.000 0.233 196 G HA3 0.661 4.595 3.960 -0.044 0.000 0.233 196 G C -0.877 174.191 174.900 0.280 0.000 1.168 196 G CA -0.370 44.908 45.100 0.297 0.000 0.801 196 G HN 0.629 nan 8.290 nan 0.000 0.605 197 S N -1.588 114.348 115.700 0.392 0.000 2.732 197 S HA 0.726 5.169 4.470 -0.044 0.000 0.293 197 S C -0.617 174.195 174.600 0.353 0.000 1.159 197 S CA -0.763 57.595 58.200 0.264 0.000 0.847 197 S CB 0.990 64.287 63.200 0.161 0.000 1.169 197 S HN 0.581 nan 8.310 nan 0.000 0.501 198 L N 1.448 122.773 121.223 0.170 0.000 2.439 198 L HA 0.301 4.614 4.340 -0.044 0.000 0.269 198 L C 1.665 178.636 176.870 0.168 0.000 1.179 198 L CA -0.032 54.903 54.840 0.158 0.000 0.828 198 L CB 0.879 42.954 42.059 0.026 0.000 1.106 198 L HN 1.092 nan 8.230 nan 0.000 0.467 199 T N -3.610 111.077 114.554 0.222 0.000 3.107 199 T HA 0.064 4.387 4.350 -0.044 0.000 0.249 199 T C 0.536 175.321 174.700 0.142 0.000 1.096 199 T CA 0.122 62.341 62.100 0.197 0.000 1.012 199 T CB -0.322 68.671 68.868 0.209 0.000 0.977 199 T HN 0.722 nan 8.240 nan 0.000 0.527 200 T N -1.087 113.408 114.554 -0.098 0.000 2.907 200 T HA 0.638 4.961 4.350 -0.044 0.000 0.292 200 T C -3.380 170.739 174.700 -0.968 0.000 1.043 200 T CA -2.484 59.234 62.100 -0.637 0.000 1.003 200 T CB 1.860 70.497 68.868 -0.385 0.000 1.084 200 T HN -0.242 nan 8.240 nan 0.000 0.483 201 P HA 0.126 nan 4.420 nan 0.000 0.266 201 P C -1.555 175.134 177.300 -1.019 0.000 1.193 201 P CA -1.048 60.988 63.100 -1.772 0.000 0.770 201 P CB 0.095 30.076 31.700 -2.865 0.000 0.836 202 P HA 0.014 nan 4.420 nan 0.000 0.247 202 P C 0.178 177.219 177.300 -0.431 0.000 1.225 202 P CA 0.417 63.121 63.100 -0.661 0.000 0.768 202 P CB -0.146 31.424 31.700 -0.217 0.000 1.020 203 L N -2.708 118.272 121.223 -0.405 0.000 3.843 203 L HA -0.204 4.109 4.340 -0.044 0.000 0.411 203 L C 0.394 177.220 176.870 -0.072 0.000 1.205 203 L CA 0.043 54.766 54.840 -0.194 0.000 0.945 203 L CB -2.302 39.661 42.059 -0.161 0.000 1.929 203 L HN 0.085 nan 8.230 nan 0.000 0.934 204 L N 0.756 121.933 121.223 -0.078 0.000 2.490 204 L HA 0.016 4.329 4.340 -0.044 0.000 0.274 204 L C 1.256 178.120 176.870 -0.011 0.000 1.201 204 L CA 0.376 55.188 54.840 -0.045 0.000 0.869 204 L CB 0.196 42.209 42.059 -0.077 0.000 1.123 204 L HN 0.174 nan 8.230 nan 0.000 0.484 205 E N 2.718 122.920 120.200 0.003 0.000 2.110 205 E HA 0.069 4.393 4.350 -0.044 0.000 0.300 205 E C 0.198 176.800 176.600 0.003 0.000 1.278 205 E CA -0.234 56.184 56.400 0.030 0.000 1.365 205 E CB 0.036 29.762 29.700 0.043 0.000 1.283 205 E HN 0.714 nan 8.360 nan 0.000 0.490 206 C N -1.232 118.057 119.300 -0.019 0.000 3.240 206 C HA 0.417 4.851 4.460 -0.044 0.000 0.271 206 C C 0.396 175.355 174.990 -0.050 0.000 1.534 206 C CA -0.682 58.307 59.018 -0.049 0.000 1.796 206 C CB -1.043 26.634 27.740 -0.105 0.000 2.892 206 C HN 0.141 nan 8.230 nan 0.000 0.566 207 V N 1.607 121.486 119.914 -0.059 0.000 2.513 207 V HA 0.497 4.591 4.120 -0.044 0.000 0.299 207 V C 0.072 176.044 176.094 -0.205 0.000 1.035 207 V CA 0.269 62.455 62.300 -0.191 0.000 0.889 207 V CB 1.829 33.411 31.823 -0.402 0.000 0.988 207 V HN 0.418 nan 8.190 nan 0.000 0.440 208 T N 4.302 118.695 114.554 -0.269 0.000 2.781 208 T HA 0.316 4.639 4.350 -0.044 0.000 0.305 208 T C -0.581 173.902 174.700 -0.362 0.000 1.001 208 T CA -0.055 61.905 62.100 -0.234 0.000 0.950 208 T CB 0.070 68.814 68.868 -0.207 0.000 0.955 208 T HN 0.559 nan 8.240 nan 0.000 0.471 209 W N 3.760 124.840 121.300 -0.367 0.000 2.287 209 W HA 0.541 5.172 4.660 -0.048 0.000 0.313 209 W C 0.044 176.439 176.519 -0.205 0.000 1.267 209 W CA -0.725 56.416 57.345 -0.339 0.000 1.201 209 W CB 0.515 29.629 29.460 -0.576 0.000 1.196 209 W HN 0.457 nan 8.180 nan 0.000 0.536 210 I N 4.787 125.408 120.570 0.085 0.000 2.466 210 I HA 0.175 4.318 4.170 -0.044 0.000 0.279 210 I C -0.791 175.404 176.117 0.128 0.000 1.033 210 I CA -0.818 60.495 61.300 0.022 0.000 1.123 210 I CB 0.759 38.600 38.000 -0.265 0.000 1.237 210 I HN -0.077 nan 8.210 nan 0.000 0.460 211 V N 6.907 126.975 119.914 0.257 0.000 2.350 211 V HA 0.346 4.440 4.120 -0.044 0.000 0.276 211 V C 0.417 176.669 176.094 0.263 0.000 1.028 211 V CA -0.572 61.841 62.300 0.188 0.000 0.860 211 V CB 1.398 33.321 31.823 0.168 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.453 212 L N 4.529 125.797 121.223 0.076 0.000 2.416 212 L HA 0.262 4.575 4.340 -0.044 0.000 0.272 212 L C 1.704 178.616 176.870 0.069 0.000 1.161 212 L CA -0.015 54.851 54.840 0.043 0.000 0.845 212 L CB 0.473 42.522 42.059 -0.018 0.000 1.119 212 L HN 0.696 nan 8.230 nan 0.000 0.464 213 K N 2.428 122.725 120.400 -0.172 0.000 2.057 213 K HA -0.104 4.189 4.320 -0.044 0.000 0.206 213 K C 0.683 177.268 176.600 -0.023 0.000 1.050 213 K CA 1.011 57.120 56.287 -0.296 0.000 0.935 213 K CB 0.218 32.185 32.500 -0.887 0.000 0.715 213 K HN 0.642 nan 8.250 nan 0.000 0.439 214 E N 1.879 122.030 120.200 -0.082 0.000 2.223 214 E HA 0.153 4.476 4.350 -0.044 0.000 0.282 214 E C -2.431 174.188 176.600 0.031 0.000 1.046 214 E CA -2.462 53.924 56.400 -0.024 0.000 0.857 214 E CB 1.125 30.784 29.700 -0.067 0.000 1.055 214 E HN 0.088 nan 8.360 nan 0.000 0.409 215 P HA 0.203 nan 4.420 nan 0.000 0.278 215 P C -0.652 176.683 177.300 0.058 0.000 1.258 215 P CA -0.320 62.806 63.100 0.043 0.000 0.811 215 P CB 0.578 32.281 31.700 0.005 0.000 1.063 216 I N -2.766 117.849 120.570 0.074 0.000 2.607 216 I HA 0.588 4.731 4.170 -0.044 0.000 0.305 216 I C -0.460 175.712 176.117 0.092 0.000 0.995 216 I CA -0.615 60.731 61.300 0.077 0.000 1.148 216 I CB 1.925 39.977 38.000 0.087 0.000 1.323 216 I HN 0.022 nan 8.210 nan 0.000 0.461 217 S N 3.902 119.646 115.700 0.074 0.000 2.508 217 S HA 0.686 5.129 4.470 -0.044 0.000 0.284 217 S C -0.190 174.439 174.600 0.049 0.000 1.192 217 S CA -0.670 57.570 58.200 0.066 0.000 1.070 217 S CB 1.694 64.924 63.200 0.051 0.000 1.004 217 S HN 0.650 nan 8.310 nan 0.000 0.493 218 V N 0.334 120.264 119.914 0.027 0.000 2.962 218 V HA 0.868 4.961 4.120 -0.044 0.000 0.313 218 V C 0.059 176.128 176.094 -0.042 0.000 1.099 218 V CA -1.142 61.147 62.300 -0.019 0.000 0.971 218 V CB 1.564 33.343 31.823 -0.074 0.000 1.028 218 V HN 0.860 nan 8.190 nan 0.000 0.430 219 S N 1.192 116.855 115.700 -0.062 0.000 2.632 219 S HA 0.301 4.744 4.470 -0.044 0.000 0.267 219 S C 1.370 175.916 174.600 -0.091 0.000 1.276 219 S CA 0.411 58.576 58.200 -0.059 0.000 0.998 219 S CB 1.280 64.452 63.200 -0.048 0.000 0.953 219 S HN 1.433 nan 8.310 nan 0.000 0.547 220 S N 0.676 116.336 115.700 -0.067 0.000 2.383 220 S HA -0.157 4.287 4.470 -0.044 0.000 0.229 220 S C 1.557 176.098 174.600 -0.099 0.000 1.030 220 S CA 1.766 59.922 58.200 -0.073 0.000 1.002 220 S CB -0.853 62.322 63.200 -0.042 0.000 0.829 220 S HN 0.795 nan 8.310 nan 0.000 0.467 221 E N 1.126 121.274 120.200 -0.087 0.000 2.110 221 E HA -0.116 4.207 4.350 -0.044 0.000 0.193 221 E C 2.366 178.881 176.600 -0.142 0.000 0.988 221 E CA 1.291 57.637 56.400 -0.091 0.000 0.804 221 E CB -0.241 29.421 29.700 -0.063 0.000 0.745 221 E HN 0.638 nan 8.360 nan 0.000 0.458 222 Q N 0.013 119.705 119.800 -0.180 0.000 2.020 222 Q HA -0.133 4.181 4.340 -0.044 0.000 0.202 222 Q C 2.466 178.150 176.000 -0.527 0.000 0.982 222 Q CA 1.940 57.574 55.803 -0.282 0.000 0.838 222 Q CB -0.283 28.304 28.738 -0.252 0.000 0.899 222 Q HN 0.422 nan 8.270 nan 0.000 0.423 223 V N -1.392 118.198 119.914 -0.540 0.000 2.515 223 V HA -0.195 3.899 4.120 -0.044 0.000 0.250 223 V C 2.071 177.923 176.094 -0.402 0.000 1.058 223 V CA 1.313 63.193 62.300 -0.700 0.000 1.064 223 V CB -0.811 30.776 31.823 -0.393 0.000 0.675 223 V HN 0.269 nan 8.190 nan 0.000 0.461 224 L N -0.148 120.937 121.223 -0.230 0.000 2.079 224 L HA -0.174 4.139 4.340 -0.044 0.000 0.210 224 L C 2.933 179.739 176.870 -0.106 0.000 1.081 224 L CA 2.122 56.892 54.840 -0.117 0.000 0.752 224 L CB -0.542 41.469 42.059 -0.080 0.000 0.896 224 L HN 0.339 nan 8.230 nan 0.000 0.433 225 K N -0.951 119.362 120.400 -0.145 0.000 2.211 225 K HA -0.126 4.167 4.320 -0.044 0.000 0.203 225 K C 2.041 178.612 176.600 -0.048 0.000 1.050 225 K CA 0.955 57.187 56.287 -0.091 0.000 0.945 225 K CB -0.117 32.326 32.500 -0.094 0.000 0.732 225 K HN 0.121 nan 8.250 nan 0.000 0.451 226 F N 1.714 121.402 119.950 -0.437 0.000 2.134 226 F HA -0.085 4.422 4.527 -0.032 0.000 0.299 226 F C 2.025 177.564 175.800 -0.434 0.000 1.097 226 F CA 1.080 58.626 58.000 -0.757 0.000 1.264 226 F CB -0.629 37.528 39.000 -1.404 0.000 1.001 226 F HN -0.059 nan 8.300 nan 0.000 0.479 227 R N 0.111 120.615 120.500 0.006 0.000 2.328 227 R HA -0.092 4.221 4.340 -0.044 0.000 0.207 227 R C 1.716 178.086 176.300 0.117 0.000 1.056 227 R CA 0.539 56.760 56.100 0.201 0.000 1.016 227 R CB -0.241 30.159 30.300 0.168 0.000 0.872 227 R HN 0.276 nan 8.270 nan 0.000 0.471 228 K N 0.318 120.742 120.400 0.040 0.000 2.400 228 K HA 0.112 4.406 4.320 -0.044 0.000 0.194 228 K C 0.466 177.068 176.600 0.004 0.000 1.033 228 K CA 0.070 56.364 56.287 0.012 0.000 1.021 228 K CB 0.242 32.729 32.500 -0.021 0.000 0.808 228 K HN 0.082 nan 8.250 nan 0.000 0.505 229 L N 1.175 122.410 121.223 0.021 0.000 2.476 229 L HA 0.016 4.330 4.340 -0.044 0.000 0.264 229 L C 0.119 176.977 176.870 -0.021 0.000 1.224 229 L CA 0.170 55.016 54.840 0.009 0.000 0.821 229 L CB 0.261 42.367 42.059 0.079 0.000 1.101 229 L HN 0.139 nan 8.230 nan 0.000 0.488 230 N N -0.603 118.078 118.700 -0.032 0.000 2.272 230 N HA 0.279 4.993 4.740 -0.044 0.000 0.305 230 N C -0.082 175.421 175.510 -0.010 0.000 1.103 230 N CA -0.726 52.304 53.050 -0.033 0.000 0.791 230 N CB 1.768 40.264 38.487 0.014 0.000 1.356 230 N HN 0.345 nan 8.380 nan 0.000 0.486 231 F N 0.589 120.557 119.950 0.031 0.000 2.270 231 F HA -0.012 4.467 4.527 -0.081 0.000 0.295 231 F C 1.625 177.392 175.800 -0.054 0.000 1.087 231 F CA 0.279 58.270 58.000 -0.015 0.000 1.365 231 F CB -0.242 38.760 39.000 0.004 0.000 1.056 231 F HN 0.494 nan 8.300 nan 0.000 0.506 232 N N 0.878 119.685 118.700 0.178 0.000 2.371 232 N HA 0.130 4.843 4.740 -0.044 0.000 0.243 232 N C 0.426 175.951 175.510 0.026 0.000 1.287 232 N CA 0.410 53.503 53.050 0.072 0.000 0.911 232 N CB 0.636 39.163 38.487 0.066 0.000 1.142 232 N HN 0.119 nan 8.380 nan 0.000 0.451 233 G N -0.698 108.101 108.800 -0.001 0.000 2.528 233 G HA2 0.127 4.061 3.960 -0.044 0.000 0.289 233 G HA3 0.127 4.061 3.960 -0.044 0.000 0.289 233 G C -0.400 174.495 174.900 -0.008 0.000 1.192 233 G CA -0.599 44.492 45.100 -0.015 0.000 0.921 233 G HN 0.752 nan 8.290 nan 0.000 0.512 234 E N -0.622 119.571 120.200 -0.012 0.000 2.442 234 E HA 0.307 4.631 4.350 -0.044 0.000 0.262 234 E C 1.344 177.939 176.600 -0.008 0.000 1.004 234 E CA 0.990 57.385 56.400 -0.010 0.000 0.928 234 E CB 0.117 29.808 29.700 -0.014 0.000 0.937 234 E HN 1.054 nan 8.360 nan 0.000 0.446 235 G N 3.335 112.133 108.800 -0.004 0.000 2.179 235 G HA2 -0.283 3.651 3.960 -0.044 0.000 0.260 235 G HA3 -0.283 3.651 3.960 -0.044 0.000 0.260 235 G C -0.054 174.845 174.900 -0.001 0.000 0.977 235 G CA 0.539 45.636 45.100 -0.004 0.000 0.641 235 G HN 0.588 nan 8.290 nan 0.000 0.533 236 E N 0.238 120.439 120.200 0.002 0.000 2.243 236 E HA 0.511 4.834 4.350 -0.044 0.000 0.260 236 E C -2.528 174.081 176.600 0.016 0.000 0.985 236 E CA -2.247 54.156 56.400 0.006 0.000 0.858 236 E CB 1.106 30.809 29.700 0.005 0.000 1.210 236 E HN 0.070 nan 8.360 nan 0.000 0.411 237 P HA -0.050 nan 4.420 nan 0.000 0.265 237 P C -0.877 176.448 177.300 0.042 0.000 1.193 237 P CA 0.273 63.389 63.100 0.028 0.000 0.765 237 P CB 0.372 32.089 31.700 0.028 0.000 0.823 238 E N 2.906 123.132 120.200 0.043 0.000 2.299 238 E HA 0.020 4.343 4.350 -0.044 0.000 0.272 238 E C -0.653 175.995 176.600 0.080 0.000 1.043 238 E CA -0.045 56.387 56.400 0.054 0.000 0.895 238 E CB 0.292 30.016 29.700 0.040 0.000 1.011 238 E HN 0.373 nan 8.360 nan 0.000 0.432 239 E N 4.812 125.081 120.200 0.116 0.000 2.182 239 E HA 0.238 4.561 4.350 -0.044 0.000 0.258 239 E C -0.600 176.092 176.600 0.155 0.000 0.879 239 E CA -0.506 56.005 56.400 0.186 0.000 0.754 239 E CB 1.398 31.276 29.700 0.296 0.000 1.162 239 E HN 0.493 nan 8.360 nan 0.000 0.419 240 L N 3.163 124.444 121.223 0.097 0.000 2.490 240 L HA 0.145 4.458 4.340 -0.044 0.000 0.274 240 L C 0.560 177.295 176.870 -0.225 0.000 1.201 240 L CA 0.224 55.062 54.840 -0.002 0.000 0.869 240 L CB 0.302 42.390 42.059 0.049 0.000 1.123 240 L HN 0.541 nan 8.230 nan 0.000 0.484 241 M N 6.156 125.480 119.600 -0.459 0.000 2.383 241 M HA 0.354 4.807 4.480 -0.044 0.000 0.337 241 M C -0.815 175.251 176.300 -0.390 0.000 1.422 241 M CA -0.347 54.286 55.300 -1.112 0.000 1.333 241 M CB -0.030 32.147 32.600 -0.705 0.000 1.488 241 M HN 0.455 nan 8.290 nan 0.000 0.454 242 V N 1.110 120.827 119.914 -0.329 0.000 3.114 242 V HA 0.565 4.659 4.120 -0.044 0.000 0.308 242 V C -0.463 175.611 176.094 -0.033 0.000 1.168 242 V CA -0.942 61.322 62.300 -0.060 0.000 1.015 242 V CB 1.944 33.863 31.823 0.161 0.000 1.050 242 V HN 0.762 nan 8.190 nan 0.000 0.433 243 D N 2.149 122.563 120.400 0.023 0.000 2.699 243 D HA -0.152 4.462 4.640 -0.044 0.000 0.239 243 D C 0.206 176.304 176.300 -0.337 0.000 1.136 243 D CA 1.401 55.447 54.000 0.078 0.000 0.668 243 D CB -0.949 39.891 40.800 0.068 0.000 1.060 243 D HN 1.070 nan 8.370 nan 0.000 0.429 244 N N 0.424 118.854 118.700 -0.450 0.000 3.052 244 N HA 0.091 4.804 4.740 -0.044 0.000 0.302 244 N C -0.125 175.064 175.510 -0.536 0.000 1.332 244 N CA -0.574 51.801 53.050 -1.124 0.000 1.129 244 N CB -0.431 37.584 38.487 -0.786 0.000 1.436 244 N HN 0.435 nan 8.380 nan 0.000 0.536 245 W N -0.567 120.586 121.300 -0.245 0.000 2.844 245 W HA 0.543 5.176 4.660 -0.046 0.000 0.340 245 W C -0.557 176.086 176.519 0.207 0.000 1.093 245 W CA -1.058 56.337 57.345 0.084 0.000 1.212 245 W CB 0.816 30.316 29.460 0.067 0.000 1.422 245 W HN -0.111 nan 8.180 nan 0.000 0.515 246 R N 2.943 123.695 120.500 0.419 0.000 2.368 246 R HA 0.459 4.772 4.340 -0.044 0.000 0.302 246 R C -2.324 174.132 176.300 0.259 0.000 1.002 246 R CA -1.462 54.758 56.100 0.200 0.000 0.929 246 R CB 1.359 31.778 30.300 0.199 0.000 1.073 246 R HN 0.100 nan 8.270 nan 0.000 0.464 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.127 176.212 177.300 0.064 0.000 1.230 247 P CA -0.204 63.021 63.100 0.208 0.000 0.788 247 P CB 0.739 32.484 31.700 0.077 0.000 0.949 248 A N 2.216 125.058 122.820 0.036 0.000 2.540 248 A HA 0.121 4.414 4.320 -0.044 0.000 0.239 248 A C 0.232 177.782 177.584 -0.056 0.000 1.061 248 A CA 0.255 52.261 52.037 -0.052 0.000 0.758 248 A CB -0.396 18.567 19.000 -0.061 0.000 0.991 248 A HN 0.402 nan 8.150 nan 0.000 0.502 249 Q N 0.952 120.705 119.800 -0.078 0.000 2.204 249 Q HA 0.467 4.780 4.340 -0.044 0.000 0.254 249 Q C -2.497 173.464 176.000 -0.064 0.000 0.981 249 Q CA -2.105 53.663 55.803 -0.058 0.000 0.897 249 Q CB 0.177 28.893 28.738 -0.036 0.000 1.273 249 Q HN 0.478 nan 8.270 nan 0.000 0.464 250 P HA -0.015 nan 4.420 nan 0.000 0.267 250 P C 0.531 177.803 177.300 -0.046 0.000 1.205 250 P CA -0.107 62.966 63.100 -0.046 0.000 0.765 250 P CB 0.473 32.153 31.700 -0.033 0.000 0.828 251 L N 4.039 125.225 121.223 -0.062 0.000 2.141 251 L HA -0.081 4.232 4.340 -0.044 0.000 0.209 251 L C 0.648 177.505 176.870 -0.021 0.000 1.094 251 L CA 1.393 56.193 54.840 -0.067 0.000 0.763 251 L CB -0.971 41.035 42.059 -0.090 0.000 0.908 251 L HN 0.388 nan 8.230 nan 0.000 0.437 252 K N 1.279 121.669 120.400 -0.016 0.000 3.278 252 K HA -0.262 4.032 4.320 -0.044 0.000 0.270 252 K C -0.223 176.384 176.600 0.011 0.000 0.955 252 K CA 0.592 56.879 56.287 -0.000 0.000 0.723 252 K CB -1.810 30.695 32.500 0.009 0.000 1.382 252 K HN 0.622 nan 8.250 nan 0.000 0.461 253 N N -0.756 117.947 118.700 0.006 0.000 2.758 253 N HA -0.185 4.528 4.740 -0.044 0.000 0.248 253 N C -0.486 175.043 175.510 0.031 0.000 1.076 253 N CA 1.297 54.356 53.050 0.015 0.000 0.696 253 N CB -0.595 37.900 38.487 0.015 0.000 0.979 253 N HN 0.497 nan 8.380 nan 0.000 0.550 254 R N 0.201 120.724 120.500 0.037 0.000 2.787 254 R HA 0.448 4.761 4.340 -0.044 0.000 0.271 254 R C 0.037 176.372 176.300 0.058 0.000 0.993 254 R CA -0.500 55.643 56.100 0.072 0.000 0.993 254 R CB 1.778 32.147 30.300 0.115 0.000 1.155 254 R HN 0.166 nan 8.270 nan 0.000 0.486 255 Q N 2.085 121.935 119.800 0.083 0.000 2.337 255 Q HA 0.392 4.705 4.340 -0.044 0.000 0.266 255 Q C -1.082 174.986 176.000 0.113 0.000 1.023 255 Q CA -0.622 55.223 55.803 0.070 0.000 0.829 255 Q CB 1.531 30.305 28.738 0.059 0.000 1.306 255 Q HN 0.523 nan 8.270 nan 0.000 0.449 256 I N 4.002 124.621 120.570 0.082 0.000 2.325 256 I HA 0.261 4.404 4.170 -0.044 0.000 0.291 256 I C -0.260 175.952 176.117 0.158 0.000 1.019 256 I CA -0.287 61.095 61.300 0.136 0.000 1.302 256 I CB 0.983 38.995 38.000 0.019 0.000 1.401 256 I HN 0.383 nan 8.210 nan 0.000 0.485 257 K N 5.165 125.691 120.400 0.211 0.000 2.123 257 K HA 0.792 5.085 4.320 -0.044 0.000 0.259 257 K C -0.585 176.137 176.600 0.203 0.000 0.960 257 K CA -0.636 55.744 56.287 0.155 0.000 0.872 257 K CB 2.079 34.643 32.500 0.107 0.000 1.079 257 K HN 0.655 nan 8.250 nan 0.000 0.440 258 A N 0.649 123.504 122.820 0.058 0.000 2.350 258 A HA 0.316 4.610 4.320 -0.044 0.000 0.324 258 A C 0.569 178.001 177.584 -0.254 0.000 1.118 258 A CA -0.684 51.261 52.037 -0.153 0.000 0.783 258 A CB 1.130 19.870 19.000 -0.433 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.494 115.945 115.700 -0.416 0.000 2.558 259 S HA 0.305 4.748 4.470 -0.044 0.000 0.217 259 S C 0.177 174.815 174.600 0.063 0.000 0.975 259 S CA 0.326 58.319 58.200 -0.345 0.000 0.912 259 S CB -0.726 61.895 63.200 -0.965 0.000 0.776 259 S HN 1.133 nan 8.310 nan 0.000 0.526 260 F N 0.739 120.645 119.950 -0.073 0.000 2.640 260 F HA 0.871 5.371 4.527 -0.045 0.000 0.324 260 F C -0.623 175.009 175.800 -0.281 0.000 1.077 260 F CA -1.534 56.373 58.000 -0.155 0.000 0.965 260 F CB 1.187 40.043 39.000 -0.239 0.000 1.351 260 F HN 0.027 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.122 120.400 -0.463 0.000 2.780 261 K HA 0.000 4.293 4.320 -0.044 0.000 0.191 261 K CA 0.000 55.964 56.287 -0.538 0.000 0.838 261 K CB 0.000 31.959 32.500 -0.902 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543