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 3k1u_1_A DATA FIRST_RESID 6 DATA SEQUENCE ILNPIIIQRA DPXIYKHNDG YYYFTASVPE YDRIEVRKAK TIEGLRNAEP DATA SEQUENCE VDVWRRHESG EXSNLIWAPE IHFINGAWYI YFAAAPDKNI EDDTFNHRXF DATA SEQUENCE VIQNENENPF TGNWVEKGRI KTAWESFSLD ATIFEHNEKL YYVWAQQDIN DATA SEQUENCE IKGHSNIYIA EXENPWTLKT KPVXLTKPEL EWEIKGFWVN EGPAVLKKNG DATA SEQUENCE KIFITYSASA TDVNYCIGXL TAEENSNLLD KNSWTKSQTP VFKTSXENHQ DATA SEQUENCE YGPGHNSFTV SEDGKHDVIV YHARNYTEIK GDPLYDPNRH TRAQIINWRE DATA SEQUENCE DGTPDFGVPE VDSL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.104 176.117 -0.021 0.000 1.063 6 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 6 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 7 L N 5.708 126.911 121.223 -0.034 0.000 2.278 7 L HA 0.452 4.680 4.340 -0.186 0.000 0.287 7 L C -0.239 176.604 176.870 -0.046 0.000 1.072 7 L CA -0.290 54.529 54.840 -0.035 0.000 0.819 7 L CB 0.443 42.480 42.059 -0.037 0.000 1.176 7 L HN 0.524 nan 8.230 nan 0.000 0.435 8 N N 4.784 123.463 118.700 -0.035 0.000 2.384 8 N HA 0.515 5.144 4.740 -0.186 0.000 0.301 8 N C -2.513 172.971 175.510 -0.043 0.000 1.133 8 N CA -1.369 51.655 53.050 -0.043 0.000 0.853 8 N CB 2.248 40.725 38.487 -0.018 0.000 1.241 8 N HN 0.280 nan 8.380 nan 0.000 0.502 9 P HA 0.193 nan 4.420 nan 0.000 0.276 9 P C 0.935 178.174 177.300 -0.102 0.000 1.244 9 P CA -0.305 62.748 63.100 -0.077 0.000 0.801 9 P CB 1.043 32.697 31.700 -0.076 0.000 1.006 10 I N -1.115 119.383 120.570 -0.120 0.000 2.584 10 I HA 0.215 4.273 4.170 -0.186 0.000 0.255 10 I C 0.606 176.624 176.117 -0.165 0.000 1.145 10 I CA 0.957 62.168 61.300 -0.147 0.000 1.462 10 I CB -0.090 37.805 38.000 -0.175 0.000 1.102 10 I HN 0.053 nan 8.210 nan 0.000 0.433 11 I N 2.786 123.266 120.570 -0.150 0.000 2.548 11 I HA 0.346 4.404 4.170 -0.186 0.000 0.287 11 I C -0.390 175.709 176.117 -0.030 0.000 1.103 11 I CA -0.944 60.282 61.300 -0.123 0.000 1.049 11 I CB 2.296 40.171 38.000 -0.209 0.000 1.232 11 I HN 0.121 nan 8.210 nan 0.000 0.429 12 I N 3.267 123.812 120.570 -0.042 0.000 2.638 12 I HA 0.299 4.358 4.170 -0.186 0.000 0.286 12 I C 0.205 176.436 176.117 0.190 0.000 1.088 12 I CA -0.017 61.292 61.300 0.015 0.000 1.397 12 I CB 0.663 38.546 38.000 -0.196 0.000 1.414 12 I HN 0.782 nan 8.210 nan 0.000 0.566 13 Q N 2.057 122.105 119.800 0.414 0.000 2.463 13 Q HA -0.152 4.077 4.340 -0.186 0.000 0.299 13 Q C -1.047 175.024 176.000 0.118 0.000 1.353 13 Q CA 0.513 56.432 55.803 0.193 0.000 0.828 13 Q CB -1.034 27.787 28.738 0.139 0.000 1.157 13 Q HN 0.630 nan 8.270 nan 0.000 0.436 14 R N -0.392 120.191 120.500 0.138 0.000 2.538 14 R HA 0.749 4.977 4.340 -0.186 0.000 0.292 14 R C -0.558 175.814 176.300 0.120 0.000 1.008 14 R CA -0.047 56.146 56.100 0.154 0.000 0.896 14 R CB 1.868 32.352 30.300 0.307 0.000 1.187 14 R HN 0.232 nan 8.270 nan 0.000 0.440 15 A N 1.332 124.182 122.820 0.050 0.000 2.299 15 A HA 0.580 4.788 4.320 -0.186 0.000 0.332 15 A C -0.535 177.120 177.584 0.120 0.000 1.131 15 A CA -0.380 51.656 52.037 -0.001 0.000 0.844 15 A CB 0.504 19.360 19.000 -0.239 0.000 1.251 15 A HN 0.797 nan 8.150 nan 0.000 0.486 16 D N -0.547 120.046 120.400 0.322 0.000 2.699 16 D HA -0.111 4.418 4.640 -0.186 0.000 0.239 16 D C -2.257 173.956 176.300 -0.145 0.000 1.136 16 D CA 1.113 55.035 54.000 -0.131 0.000 0.668 16 D CB -1.739 38.851 40.800 -0.351 0.000 1.060 16 D HN 0.457 nan 8.370 nan 0.000 0.429 20 Y N 6.761 127.294 120.300 0.389 0.000 2.326 20 Y HA 0.480 4.917 4.550 -0.188 0.000 0.331 20 Y C -0.613 175.541 175.900 0.424 0.000 0.962 20 Y CA -1.175 57.135 58.100 0.351 0.000 1.167 20 Y CB 1.439 40.071 38.460 0.287 0.000 1.148 20 Y HN 0.457 nan 8.280 nan 0.000 0.463 21 K N 5.748 126.021 120.400 -0.211 0.000 2.284 21 K HA 0.174 4.383 4.320 -0.186 0.000 0.287 21 K C -0.899 175.276 176.600 -0.708 0.000 1.081 21 K CA -0.354 55.662 56.287 -0.452 0.000 0.910 21 K CB 0.165 32.439 32.500 -0.377 0.000 1.088 21 K HN 0.830 nan 8.250 nan 0.000 0.478 22 H N 2.710 121.395 119.070 -0.641 0.000 2.500 22 H HA 0.208 4.652 4.556 -0.187 0.000 0.351 22 H C 0.811 176.025 175.328 -0.190 0.000 1.281 22 H CA -0.353 55.408 56.048 -0.480 0.000 1.368 22 H CB 1.068 30.802 29.762 -0.046 0.000 1.616 22 H HN 0.626 nan 8.280 nan 0.000 0.591 23 N N 0.605 118.880 118.700 -0.708 0.000 2.443 23 N HA -0.141 4.488 4.740 -0.186 0.000 0.184 23 N C 0.371 175.665 175.510 -0.360 0.000 1.037 23 N CA 1.126 53.857 53.050 -0.533 0.000 0.896 23 N CB -0.087 38.047 38.487 -0.588 0.000 0.959 23 N HN 0.651 nan 8.380 nan 0.000 0.442 24 D N -0.854 119.369 120.400 -0.296 0.000 2.328 24 D HA 0.123 4.652 4.640 -0.186 0.000 0.226 24 D C 1.148 177.575 176.300 0.212 0.000 1.066 24 D CA 0.244 54.271 54.000 0.045 0.000 0.861 24 D CB -0.395 40.537 40.800 0.220 0.000 0.912 24 D HN 0.180 nan 8.370 nan 0.000 0.521 25 G N -0.709 108.129 108.800 0.062 0.000 2.143 25 G HA2 -0.280 3.569 3.960 -0.186 0.000 0.249 25 G HA3 -0.280 3.569 3.960 -0.186 0.000 0.249 25 G C -0.406 174.378 174.900 -0.192 0.000 0.981 25 G CA 0.299 45.363 45.100 -0.061 0.000 0.665 25 G HN 0.386 nan 8.290 nan 0.000 0.528 26 Y N -1.160 119.138 120.300 -0.002 0.000 2.562 26 Y HA 0.697 5.136 4.550 -0.185 0.000 0.343 26 Y C 0.169 176.020 175.900 -0.081 0.000 1.025 26 Y CA -1.583 56.509 58.100 -0.013 0.000 1.082 26 Y CB 1.201 39.653 38.460 -0.014 0.000 1.264 26 Y HN 0.110 nan 8.280 nan 0.000 0.478 27 Y N 1.013 121.400 120.300 0.144 0.000 2.320 27 Y HA 0.401 4.839 4.550 -0.186 0.000 0.334 27 Y C -0.950 174.993 175.900 0.070 0.000 1.055 27 Y CA -0.665 57.529 58.100 0.157 0.000 1.143 27 Y CB 0.646 39.174 38.460 0.114 0.000 1.193 27 Y HN 0.426 nan 8.280 nan 0.000 0.477 28 Y N 3.341 123.891 120.300 0.418 0.000 2.377 28 Y HA 0.446 4.884 4.550 -0.187 0.000 0.339 28 Y C -0.807 175.349 175.900 0.426 0.000 1.011 28 Y CA -1.106 57.226 58.100 0.386 0.000 1.093 28 Y CB 1.528 40.186 38.460 0.331 0.000 1.201 28 Y HN 0.543 nan 8.280 nan 0.000 0.455 29 F N 2.281 122.412 119.950 0.301 0.000 2.556 29 F HA 0.692 5.105 4.527 -0.190 0.000 0.314 29 F C -0.641 175.259 175.800 0.165 0.000 1.106 29 F CA -0.310 57.819 58.000 0.215 0.000 0.911 29 F CB 1.895 40.986 39.000 0.152 0.000 1.190 29 F HN 0.442 nan 8.300 nan 0.000 0.448 30 T N 3.734 117.924 114.554 -0.606 0.000 2.865 30 T HA 0.941 5.179 4.350 -0.186 0.000 0.294 30 T C -1.500 172.670 174.700 -0.884 0.000 1.119 30 T CA -0.060 61.678 62.100 -0.603 0.000 1.007 30 T CB 1.506 70.243 68.868 -0.220 0.000 1.225 30 T HN 1.320 nan 8.240 nan 0.000 0.515 31 A N 0.830 123.366 122.820 -0.473 0.000 2.515 31 A HA 0.658 4.867 4.320 -0.186 0.000 0.292 31 A C -0.920 176.627 177.584 -0.062 0.000 1.065 31 A CA -0.724 51.145 52.037 -0.280 0.000 0.641 31 A CB 0.691 19.553 19.000 -0.229 0.000 1.306 31 A HN 0.725 nan 8.150 nan 0.000 0.441 32 S N 0.701 116.415 115.700 0.024 0.000 2.481 32 S HA 0.444 4.803 4.470 -0.186 0.000 0.276 32 S C 0.492 175.167 174.600 0.126 0.000 1.247 32 S CA 0.017 58.310 58.200 0.154 0.000 1.053 32 S CB 0.378 63.703 63.200 0.209 0.000 0.925 32 S HN 1.651 nan 8.310 nan 0.000 0.491 33 V N 2.515 122.507 119.914 0.129 0.000 2.904 33 V HA 0.388 4.397 4.120 -0.186 0.000 0.305 33 V C -2.120 173.908 176.094 -0.109 0.000 1.067 33 V CA -1.895 60.430 62.300 0.042 0.000 1.044 33 V CB 0.416 32.267 31.823 0.048 0.000 1.050 33 V HN 0.476 nan 8.190 nan 0.000 0.475 34 P HA -0.005 nan 4.420 nan 0.000 0.223 34 P C 1.040 178.001 177.300 -0.566 0.000 1.151 34 P CA 1.028 63.894 63.100 -0.390 0.000 0.787 34 P CB 0.203 31.808 31.700 -0.160 0.000 0.788 35 E N -2.264 117.780 120.200 -0.260 0.000 2.427 35 E HA -0.068 4.170 4.350 -0.186 0.000 0.196 35 E C -0.193 176.423 176.600 0.027 0.000 1.028 35 E CA 0.122 56.455 56.400 -0.111 0.000 0.864 35 E CB -0.918 28.773 29.700 -0.015 0.000 0.813 35 E HN 0.219 nan 8.360 nan 0.000 0.514 36 Y N 0.596 121.012 120.300 0.194 0.000 3.108 36 Y HA -0.239 4.199 4.550 -0.187 0.000 0.208 36 Y C 0.358 176.354 175.900 0.160 0.000 1.245 36 Y CA 0.661 58.907 58.100 0.243 0.000 1.171 36 Y CB -2.498 36.179 38.460 0.363 0.000 1.331 36 Y HN 0.277 nan 8.280 nan 0.000 0.534 37 D N -0.777 119.757 120.400 0.223 0.000 2.520 37 D HA 0.203 4.732 4.640 -0.186 0.000 0.223 37 D C 0.614 176.970 176.300 0.093 0.000 1.186 37 D CA 0.200 54.280 54.000 0.132 0.000 0.821 37 D CB 0.503 41.344 40.800 0.070 0.000 1.072 37 D HN 0.610 nan 8.370 nan 0.000 0.518 38 R N -0.750 119.831 120.500 0.135 0.000 2.741 38 R HA 0.501 4.730 4.340 -0.186 0.000 0.276 38 R C -1.796 174.559 176.300 0.092 0.000 1.028 38 R CA -0.887 55.278 56.100 0.107 0.000 0.865 38 R CB 0.158 30.474 30.300 0.027 0.000 1.268 38 R HN -0.101 nan 8.270 nan 0.000 0.475 39 I N 1.900 122.496 120.570 0.043 0.000 2.354 39 I HA 0.242 4.300 4.170 -0.186 0.000 0.286 39 I C -0.185 175.883 176.117 -0.082 0.000 1.007 39 I CA -0.612 60.630 61.300 -0.096 0.000 1.167 39 I CB 1.735 39.547 38.000 -0.313 0.000 1.320 39 I HN 0.637 nan 8.210 nan 0.000 0.458 40 E N 6.577 126.751 120.200 -0.043 0.000 2.214 40 E HA 0.750 4.988 4.350 -0.186 0.000 0.274 40 E C -1.414 175.190 176.600 0.007 0.000 0.977 40 E CA -0.754 55.651 56.400 0.009 0.000 0.827 40 E CB 2.395 32.133 29.700 0.064 0.000 1.130 40 E HN 0.251 nan 8.360 nan 0.000 0.394 41 V N 2.212 122.177 119.914 0.085 0.000 2.876 41 V HA 0.620 4.629 4.120 -0.186 0.000 0.312 41 V C -0.343 175.979 176.094 0.381 0.000 1.085 41 V CA -0.905 61.478 62.300 0.138 0.000 0.945 41 V CB 1.716 33.497 31.823 -0.070 0.000 1.017 41 V HN 0.902 nan 8.190 nan 0.000 0.428 42 R N 2.558 123.313 120.500 0.425 0.000 2.799 42 R HA 0.834 5.062 4.340 -0.186 0.000 0.270 42 R C -1.475 175.047 176.300 0.370 0.000 1.010 42 R CA -1.046 55.306 56.100 0.420 0.000 0.916 42 R CB 2.642 33.105 30.300 0.273 0.000 1.228 42 R HN 0.698 nan 8.270 nan 0.000 0.469 43 K N 1.229 121.752 120.400 0.206 0.000 2.469 43 K HA 0.821 5.029 4.320 -0.186 0.000 0.254 43 K C -1.978 174.668 176.600 0.076 0.000 0.939 43 K CA -0.720 55.568 56.287 0.002 0.000 0.812 43 K CB 2.629 34.951 32.500 -0.297 0.000 1.301 43 K HN 0.815 nan 8.250 nan 0.000 0.433 44 A N 1.748 124.667 122.820 0.166 0.000 2.610 44 A HA 0.379 4.588 4.320 -0.186 0.000 0.291 44 A C -0.480 177.244 177.584 0.233 0.000 1.086 44 A CA -0.673 51.488 52.037 0.205 0.000 0.677 44 A CB 1.768 20.817 19.000 0.082 0.000 1.278 44 A HN 0.738 nan 8.150 nan 0.000 0.414 45 K N 0.274 120.698 120.400 0.039 0.000 2.288 45 K HA 0.068 4.276 4.320 -0.186 0.000 0.201 45 K C 0.767 177.425 176.600 0.097 0.000 1.048 45 K CA 2.045 58.215 56.287 -0.196 0.000 0.956 45 K CB -0.207 32.111 32.500 -0.303 0.000 0.746 45 K HN 1.008 nan 8.250 nan 0.000 0.461 46 T N -3.857 110.749 114.554 0.087 0.000 2.901 46 T HA 0.404 4.643 4.350 -0.186 0.000 0.293 46 T C 1.308 175.849 174.700 -0.266 0.000 1.084 46 T CA -0.806 61.285 62.100 -0.014 0.000 1.008 46 T CB 0.896 69.740 68.868 -0.039 0.000 1.170 46 T HN -0.085 nan 8.240 nan 0.000 0.509 47 I N 0.507 120.765 120.570 -0.520 0.000 2.179 47 I HA -0.104 3.955 4.170 -0.186 0.000 0.242 47 I C 2.893 178.852 176.117 -0.263 0.000 1.088 47 I CA 1.209 62.203 61.300 -0.510 0.000 1.357 47 I CB -0.212 37.514 38.000 -0.457 0.000 1.051 47 I HN 0.744 nan 8.210 nan 0.000 0.409 48 E N 1.115 121.205 120.200 -0.184 0.000 2.160 48 E HA -0.199 4.039 4.350 -0.186 0.000 0.195 48 E C 2.199 178.731 176.600 -0.114 0.000 0.991 48 E CA 1.401 57.724 56.400 -0.130 0.000 0.810 48 E CB -0.350 29.296 29.700 -0.089 0.000 0.742 48 E HN 0.544 nan 8.360 nan 0.000 0.466 49 G N 0.762 109.503 108.800 -0.098 0.000 2.479 49 G HA2 -0.209 3.640 3.960 -0.186 0.000 0.220 49 G HA3 -0.209 3.640 3.960 -0.186 0.000 0.220 49 G C 1.674 176.534 174.900 -0.067 0.000 1.115 49 G CA 0.428 45.491 45.100 -0.062 0.000 0.757 49 G HN 0.246 nan 8.290 nan 0.000 0.560 50 L N -0.367 120.788 121.223 -0.113 0.000 2.201 50 L HA -0.000 4.229 4.340 -0.186 0.000 0.212 50 L C 2.851 179.624 176.870 -0.162 0.000 1.105 50 L CA 0.743 55.499 54.840 -0.141 0.000 0.775 50 L CB -0.336 41.570 42.059 -0.255 0.000 0.913 50 L HN 0.190 nan 8.230 nan 0.000 0.440 51 R N 0.678 121.087 120.500 -0.153 0.000 2.096 51 R HA -0.177 4.052 4.340 -0.186 0.000 0.240 51 R C 1.467 177.717 176.300 -0.082 0.000 1.139 51 R CA 1.875 57.898 56.100 -0.128 0.000 0.952 51 R CB -0.045 30.191 30.300 -0.108 0.000 0.854 51 R HN 0.394 nan 8.270 nan 0.000 0.436 52 N N -0.117 118.546 118.700 -0.062 0.000 2.280 52 N HA 0.091 4.720 4.740 -0.186 0.000 0.192 52 N C -0.485 175.008 175.510 -0.028 0.000 1.109 52 N CA 0.454 53.480 53.050 -0.040 0.000 0.855 52 N CB 0.819 39.286 38.487 -0.034 0.000 0.974 52 N HN 0.200 nan 8.380 nan 0.000 0.482 53 A N 1.011 123.815 122.820 -0.026 0.000 2.425 53 A HA 0.159 4.368 4.320 -0.186 0.000 0.249 53 A C 0.352 177.936 177.584 -0.000 0.000 1.084 53 A CA -0.231 51.800 52.037 -0.009 0.000 0.781 53 A CB 0.498 19.504 19.000 0.011 0.000 1.019 53 A HN 0.015 nan 8.150 nan 0.000 0.490 54 E N 2.813 123.004 120.200 -0.016 0.000 2.223 54 E HA 0.291 4.529 4.350 -0.186 0.000 0.282 54 E C -2.330 174.282 176.600 0.019 0.000 1.046 54 E CA -1.518 54.875 56.400 -0.011 0.000 0.857 54 E CB 0.538 30.213 29.700 -0.041 0.000 1.055 54 E HN 0.404 nan 8.360 nan 0.000 0.409 55 P HA 0.226 nan 4.420 nan 0.000 0.281 55 P C -0.538 176.827 177.300 0.107 0.000 1.249 55 P CA -0.538 62.635 63.100 0.122 0.000 0.810 55 P CB 1.036 32.814 31.700 0.130 0.000 1.008 56 V N 2.504 122.527 119.914 0.181 0.000 2.487 56 V HA 0.200 4.209 4.120 -0.186 0.000 0.298 56 V C -0.370 175.809 176.094 0.142 0.000 1.028 56 V CA -0.623 61.782 62.300 0.175 0.000 0.860 56 V CB 1.777 33.787 31.823 0.312 0.000 0.991 56 V HN 0.454 nan 8.190 nan 0.000 0.427 57 D N 3.592 124.040 120.400 0.080 0.000 2.352 57 D HA 0.138 4.666 4.640 -0.186 0.000 0.245 57 D C 1.014 177.327 176.300 0.021 0.000 1.224 57 D CA 0.039 54.059 54.000 0.034 0.000 0.879 57 D CB 1.916 42.722 40.800 0.011 0.000 1.057 57 D HN 0.473 nan 8.370 nan 0.000 0.491 58 V N 0.294 120.184 119.914 -0.040 0.000 3.354 58 V HA 0.274 4.283 4.120 -0.186 0.000 0.258 58 V C 0.190 176.238 176.094 -0.077 0.000 1.159 58 V CA -0.022 62.221 62.300 -0.095 0.000 1.125 58 V CB -0.427 31.181 31.823 -0.357 0.000 0.774 58 V HN 0.474 nan 8.190 nan 0.000 0.464 59 W N 0.420 121.548 121.300 -0.288 0.000 3.479 59 W HA 0.673 5.222 4.660 -0.185 0.000 0.304 59 W C -0.808 175.592 176.519 -0.199 0.000 1.243 59 W CA -0.786 56.404 57.345 -0.259 0.000 1.202 59 W CB 1.395 30.605 29.460 -0.416 0.000 1.346 59 W HN 0.041 nan 8.180 nan 0.000 0.539 60 R N 4.636 124.670 120.500 -0.777 0.000 2.807 60 R HA 0.583 4.812 4.340 -0.186 0.000 0.276 60 R C -0.057 175.521 176.300 -1.204 0.000 0.979 60 R CA -0.947 54.763 56.100 -0.651 0.000 0.928 60 R CB 1.555 31.637 30.300 -0.363 0.000 1.191 60 R HN 0.712 nan 8.270 nan 0.000 0.471 61 R N 2.482 122.615 120.500 -0.611 0.000 2.698 61 R HA 0.038 4.267 4.340 -0.186 0.000 0.266 61 R C -0.606 175.536 176.300 -0.264 0.000 1.026 61 R CA 0.130 55.988 56.100 -0.403 0.000 1.102 61 R CB 0.230 30.487 30.300 -0.072 0.000 0.978 61 R HN 0.629 nan 8.270 nan 0.000 0.436 62 H N 0.341 119.235 119.070 -0.294 0.000 2.757 62 H HA -0.068 4.377 4.556 -0.185 0.000 0.370 62 H C 0.860 176.110 175.328 -0.129 0.000 1.172 62 H CA -0.152 55.781 56.048 -0.191 0.000 1.426 62 H CB 1.191 30.896 29.762 -0.096 0.000 1.438 62 H HN 0.812 nan 8.280 nan 0.000 0.612 63 E N 1.176 121.372 120.200 -0.006 0.000 2.077 63 E HA -0.123 4.116 4.350 -0.186 0.000 0.193 63 E C 0.039 176.641 176.600 0.003 0.000 0.989 63 E CA 0.996 57.382 56.400 -0.024 0.000 0.800 63 E CB 0.305 29.976 29.700 -0.049 0.000 0.746 63 E HN 0.560 nan 8.360 nan 0.000 0.452 64 S N -2.092 113.624 115.700 0.027 0.000 2.638 64 S HA 0.669 5.027 4.470 -0.186 0.000 0.274 64 S C 0.159 174.791 174.600 0.053 0.000 1.157 64 S CA -0.474 57.741 58.200 0.026 0.000 0.826 64 S CB 1.702 64.908 63.200 0.011 0.000 1.139 64 S HN 0.535 nan 8.310 nan 0.000 0.474 65 G N 1.225 110.043 108.800 0.031 0.000 2.584 65 G HA2 -0.068 3.781 3.960 -0.186 0.000 0.229 65 G HA3 -0.068 3.781 3.960 -0.186 0.000 0.229 65 G C -0.218 174.685 174.900 0.004 0.000 1.320 65 G CA 0.077 45.197 45.100 0.035 0.000 0.891 65 G HN 1.486 nan 8.290 nan 0.000 0.573 69 N N 1.293 119.943 118.700 -0.083 0.000 2.284 69 N HA 0.579 5.208 4.740 -0.186 0.000 0.289 69 N C -0.939 174.448 175.510 -0.205 0.000 1.179 69 N CA -0.535 52.446 53.050 -0.115 0.000 0.774 69 N CB 1.986 40.379 38.487 -0.157 0.000 1.548 69 N HN 0.302 nan 8.380 nan 0.000 0.473 70 L N 1.255 122.373 121.223 -0.175 0.000 3.823 70 L HA -0.190 4.039 4.340 -0.186 0.000 0.525 70 L C -0.337 176.317 176.870 -0.360 0.000 1.247 70 L CA 0.207 54.815 54.840 -0.387 0.000 0.776 70 L CB -1.280 40.250 42.059 -0.882 0.000 1.443 70 L HN 0.473 nan 8.230 nan 0.000 0.831 71 I N 0.542 121.159 120.570 0.079 0.000 2.494 71 I HA 0.052 4.111 4.170 -0.186 0.000 0.289 71 I C 0.298 176.697 176.117 0.470 0.000 1.106 71 I CA 0.450 61.914 61.300 0.274 0.000 1.369 71 I CB -0.032 38.157 38.000 0.315 0.000 1.410 71 I HN 0.262 nan 8.210 nan 0.000 0.523 72 W N 4.448 125.900 121.300 0.254 0.000 2.656 72 W HA 0.566 5.117 4.660 -0.181 0.000 0.327 72 W C 0.517 177.142 176.519 0.177 0.000 1.041 72 W CA -1.620 55.814 57.345 0.148 0.000 1.229 72 W CB 1.353 30.817 29.460 0.008 0.000 1.397 72 W HN 0.665 nan 8.180 nan 0.000 0.479 73 A N 3.584 126.590 122.820 0.310 0.000 2.578 73 A HA -0.154 4.055 4.320 -0.186 0.000 0.298 73 A C -2.217 175.488 177.584 0.203 0.000 1.472 73 A CA -0.090 52.046 52.037 0.164 0.000 0.734 73 A CB -1.915 17.210 19.000 0.209 0.000 1.091 73 A HN 0.208 nan 8.150 nan 0.000 0.426 74 P HA 0.368 nan 4.420 nan 0.000 0.272 74 P C -0.127 177.256 177.300 0.138 0.000 1.223 74 P CA 0.378 63.574 63.100 0.161 0.000 0.784 74 P CB 0.725 32.428 31.700 0.004 0.000 0.923 75 E N 1.257 121.609 120.200 0.254 0.000 2.272 75 E HA 0.479 4.718 4.350 -0.186 0.000 0.269 75 E C -0.759 176.050 176.600 0.348 0.000 0.877 75 E CA -0.925 55.646 56.400 0.284 0.000 0.755 75 E CB 2.496 32.478 29.700 0.470 0.000 1.192 75 E HN 0.408 nan 8.360 nan 0.000 0.422 76 I N 3.338 124.020 120.570 0.185 0.000 2.336 76 I HA 0.274 4.332 4.170 -0.186 0.000 0.292 76 I C -0.828 175.302 176.117 0.023 0.000 0.991 76 I CA -0.337 61.102 61.300 0.231 0.000 1.227 76 I CB 0.348 38.481 38.000 0.221 0.000 1.366 76 I HN 0.518 nan 8.210 nan 0.000 0.466 77 H N 6.424 125.644 119.070 0.250 0.000 2.865 77 H HA 0.359 4.803 4.556 -0.186 0.000 0.372 77 H C -1.697 173.660 175.328 0.049 0.000 1.173 77 H CA -0.542 55.522 56.048 0.027 0.000 1.147 77 H CB 2.549 32.467 29.762 0.260 0.000 1.805 77 H HN 0.495 nan 8.280 nan 0.000 0.553 78 F N 2.654 122.435 119.950 -0.282 0.000 2.445 78 F HA 0.472 4.887 4.527 -0.187 0.000 0.348 78 F C -1.108 174.681 175.800 -0.017 0.000 1.125 78 F CA -0.507 57.313 58.000 -0.300 0.000 0.983 78 F CB 0.414 39.058 39.000 -0.593 0.000 1.198 78 F HN 0.290 nan 8.300 nan 0.000 0.436 79 I N 5.453 125.897 120.570 -0.211 0.000 2.478 79 I HA 0.228 4.287 4.170 -0.186 0.000 0.287 79 I C -0.187 175.830 176.117 -0.168 0.000 1.042 79 I CA -1.072 60.188 61.300 -0.066 0.000 1.067 79 I CB 1.754 39.762 38.000 0.013 0.000 1.233 79 I HN 0.650 nan 8.210 nan 0.000 0.431 80 N N 5.050 123.670 118.700 -0.132 0.000 2.725 80 N HA -0.206 4.423 4.740 -0.186 0.000 0.251 80 N C 0.731 176.125 175.510 -0.193 0.000 1.031 80 N CA 1.402 54.392 53.050 -0.101 0.000 0.720 80 N CB -0.704 37.755 38.487 -0.046 0.000 0.930 80 N HN 1.162 nan 8.380 nan 0.000 0.543 81 G N -2.690 105.859 108.800 -0.417 0.000 2.159 81 G HA2 0.118 3.967 3.960 -0.186 0.000 0.256 81 G HA3 0.118 3.967 3.960 -0.186 0.000 0.256 81 G C 0.166 174.660 174.900 -0.677 0.000 0.977 81 G CA 0.776 45.636 45.100 -0.401 0.000 0.652 81 G HN 1.528 nan 8.290 nan 0.000 0.531 82 A N -1.171 121.039 122.820 -1.017 0.000 2.498 82 A HA 0.738 4.947 4.320 -0.186 0.000 0.298 82 A C -0.707 176.351 177.584 -0.876 0.000 1.075 82 A CA -0.705 50.889 52.037 -0.738 0.000 0.714 82 A CB 0.967 19.707 19.000 -0.434 0.000 1.299 82 A HN 0.707 nan 8.150 nan 0.000 0.407 83 W N 0.156 121.161 121.300 -0.492 0.000 2.316 83 W HA 0.610 5.157 4.660 -0.188 0.000 0.321 83 W C -0.865 175.348 176.519 -0.511 0.000 1.203 83 W CA 0.562 57.755 57.345 -0.255 0.000 1.214 83 W CB 0.692 30.072 29.460 -0.134 0.000 1.169 83 W HN 0.549 nan 8.180 nan 0.000 0.561 84 Y N 2.818 123.348 120.300 0.383 0.000 2.442 84 Y HA 0.556 4.994 4.550 -0.186 0.000 0.344 84 Y C -0.159 175.868 175.900 0.212 0.000 0.976 84 Y CA -1.185 57.039 58.100 0.208 0.000 1.040 84 Y CB 1.369 39.815 38.460 -0.024 0.000 1.228 84 Y HN 0.089 nan 8.280 nan 0.000 0.451 85 I N 4.044 124.726 120.570 0.186 0.000 2.410 85 I HA 0.290 4.349 4.170 -0.186 0.000 0.286 85 I C -1.317 174.848 176.117 0.081 0.000 1.009 85 I CA -0.847 60.518 61.300 0.109 0.000 1.111 85 I CB 1.115 39.023 38.000 -0.152 0.000 1.262 85 I HN 0.512 nan 8.210 nan 0.000 0.443 86 Y N 7.114 127.618 120.300 0.341 0.000 2.326 86 Y HA 0.560 4.999 4.550 -0.185 0.000 0.337 86 Y C -0.044 176.051 175.900 0.325 0.000 1.023 86 Y CA -0.502 57.765 58.100 0.278 0.000 1.143 86 Y CB 1.002 39.593 38.460 0.219 0.000 1.183 86 Y HN 0.441 nan 8.280 nan 0.000 0.485 87 F N 0.137 120.196 119.950 0.182 0.000 2.711 87 F HA 0.970 5.385 4.527 -0.187 0.000 0.313 87 F C -1.356 174.569 175.800 0.209 0.000 1.141 87 F CA -1.729 56.356 58.000 0.143 0.000 0.941 87 F CB 0.975 39.971 39.000 -0.007 0.000 1.349 87 F HN 0.444 nan 8.300 nan 0.000 0.464 88 A N 1.118 124.139 122.820 0.334 0.000 2.356 88 A HA 1.013 5.222 4.320 -0.186 0.000 0.323 88 A C -1.071 176.769 177.584 0.427 0.000 1.119 88 A CA -0.316 51.904 52.037 0.306 0.000 0.790 88 A CB 1.177 20.378 19.000 0.333 0.000 1.273 88 A HN 2.015 nan 8.150 nan 0.000 0.452 89 A N -0.107 122.921 122.820 0.345 0.000 2.604 89 A HA 0.866 5.074 4.320 -0.186 0.000 0.295 89 A C -0.459 177.008 177.584 -0.194 0.000 1.067 89 A CA 0.080 52.157 52.037 0.067 0.000 0.683 89 A CB 0.990 20.011 19.000 0.034 0.000 1.281 89 A HN 2.441 nan 8.150 nan 0.000 0.407 90 A N 1.371 123.869 122.820 -0.536 0.000 2.354 90 A HA 0.922 5.130 4.320 -0.186 0.000 0.321 90 A C -2.216 175.231 177.584 -0.228 0.000 1.125 90 A CA -1.712 50.036 52.037 -0.483 0.000 0.799 90 A CB 1.067 19.588 19.000 -0.798 0.000 1.293 90 A HN 0.504 nan 8.150 nan 0.000 0.452 91 P HA 0.106 nan 4.420 nan 0.000 0.240 91 P C -0.574 176.693 177.300 -0.054 0.000 1.190 91 P CA 1.114 64.178 63.100 -0.061 0.000 0.781 91 P CB -0.005 31.686 31.700 -0.015 0.000 0.931 92 D N -2.273 118.082 120.400 -0.074 0.000 2.879 92 D HA 0.119 4.648 4.640 -0.186 0.000 0.346 92 D C -0.299 175.979 176.300 -0.036 0.000 1.390 92 D CA -0.707 53.271 54.000 -0.037 0.000 0.838 92 D CB 0.009 40.811 40.800 0.003 0.000 1.416 92 D HN -0.319 nan 8.370 nan 0.000 0.493 93 K N -0.768 119.658 120.400 0.043 0.000 2.493 93 K HA 0.235 4.444 4.320 -0.186 0.000 0.207 93 K C 0.118 176.901 176.600 0.305 0.000 1.033 93 K CA -0.522 55.868 56.287 0.172 0.000 1.161 93 K CB -0.179 32.435 32.500 0.190 0.000 0.873 93 K HN 0.269 nan 8.250 nan 0.000 0.491 94 N N 1.602 120.405 118.700 0.171 0.000 2.441 94 N HA -0.010 4.619 4.740 -0.186 0.000 0.251 94 N C -0.557 175.002 175.510 0.083 0.000 1.242 94 N CA 0.222 53.337 53.050 0.109 0.000 0.898 94 N CB 0.488 39.009 38.487 0.056 0.000 1.100 94 N HN -0.013 nan 8.380 nan 0.000 0.443 95 I N 2.087 122.629 120.570 -0.048 0.000 2.339 95 I HA 0.270 4.329 4.170 -0.186 0.000 0.290 95 I C 0.131 176.172 176.117 -0.127 0.000 0.994 95 I CA -0.297 60.887 61.300 -0.194 0.000 1.191 95 I CB 0.794 38.613 38.000 -0.301 0.000 1.343 95 I HN 0.638 nan 8.210 nan 0.000 0.458 96 E N 6.130 126.252 120.200 -0.129 0.000 2.275 96 E HA 0.236 4.474 4.350 -0.186 0.000 0.270 96 E C -0.901 175.638 176.600 -0.102 0.000 0.882 96 E CA -0.396 55.956 56.400 -0.079 0.000 0.758 96 E CB 1.265 30.951 29.700 -0.023 0.000 1.195 96 E HN 0.566 nan 8.360 nan 0.000 0.419 97 D N 4.130 124.479 120.400 -0.084 0.000 2.837 97 D HA -0.205 4.324 4.640 -0.186 0.000 0.230 97 D C -0.537 175.663 176.300 -0.166 0.000 1.152 97 D CA 1.498 55.448 54.000 -0.083 0.000 0.736 97 D CB -0.707 40.077 40.800 -0.027 0.000 1.084 97 D HN 0.797 nan 8.370 nan 0.000 0.429 98 D N -2.894 117.369 120.400 -0.228 0.000 2.839 98 D HA -0.156 4.372 4.640 -0.186 0.000 0.194 98 D C 0.529 176.417 176.300 -0.687 0.000 0.988 98 D CA 1.787 55.579 54.000 -0.346 0.000 1.009 98 D CB -1.763 38.902 40.800 -0.225 0.000 1.067 98 D HN 0.611 nan 8.370 nan 0.000 0.444 99 T N -2.879 111.284 114.554 -0.652 0.000 2.906 99 T HA 0.679 4.918 4.350 -0.186 0.000 0.295 99 T C 0.303 174.613 174.700 -0.651 0.000 1.075 99 T CA -0.961 60.598 62.100 -0.901 0.000 1.005 99 T CB 1.644 69.871 68.868 -1.068 0.000 1.136 99 T HN -0.135 nan 8.240 nan 0.000 0.498 100 F N 1.459 121.078 119.950 -0.551 0.000 2.587 100 F HA 0.248 4.663 4.527 -0.187 0.000 0.319 100 F C 1.695 177.469 175.800 -0.043 0.000 1.253 100 F CA -0.307 57.572 58.000 -0.202 0.000 1.345 100 F CB 0.223 39.241 39.000 0.030 0.000 1.172 100 F HN 0.552 nan 8.300 nan 0.000 0.588 101 N N -0.345 118.541 118.700 0.310 0.000 2.535 101 N HA 0.077 4.706 4.740 -0.186 0.000 0.294 101 N C -0.853 174.775 175.510 0.197 0.000 1.408 101 N CA -0.320 52.872 53.050 0.236 0.000 0.927 101 N CB -0.457 38.095 38.487 0.110 0.000 1.276 101 N HN 0.482 nan 8.380 nan 0.000 0.505 102 H N 0.744 120.008 119.070 0.323 0.000 3.016 102 H HA 0.107 4.553 4.556 -0.184 0.000 0.345 102 H C 0.811 176.198 175.328 0.098 0.000 1.066 102 H CA 0.878 57.031 56.048 0.176 0.000 1.390 102 H CB 0.847 30.709 29.762 0.166 0.000 1.344 102 H HN -0.035 nan 8.280 nan 0.000 0.605 106 V N 3.041 122.894 119.914 -0.102 0.000 2.932 106 V HA 0.785 4.794 4.120 -0.186 0.000 0.307 106 V C -1.424 174.709 176.094 0.065 0.000 1.147 106 V CA -0.693 61.573 62.300 -0.057 0.000 0.951 106 V CB 2.111 33.828 31.823 -0.176 0.000 1.031 106 V HN 0.706 nan 8.190 nan 0.000 0.426 107 I N 3.013 123.655 120.570 0.120 0.000 2.493 107 I HA 0.710 4.769 4.170 -0.186 0.000 0.298 107 I C -0.641 175.650 176.117 0.289 0.000 0.998 107 I CA -0.547 60.860 61.300 0.178 0.000 1.137 107 I CB 1.796 39.852 38.000 0.094 0.000 1.310 107 I HN 0.772 nan 8.210 nan 0.000 0.445 108 Q N 4.175 124.081 119.800 0.177 0.000 2.342 108 Q HA 0.409 4.637 4.340 -0.186 0.000 0.267 108 Q C -1.628 174.179 176.000 -0.323 0.000 1.038 108 Q CA -0.770 54.930 55.803 -0.172 0.000 0.832 108 Q CB 2.004 30.572 28.738 -0.283 0.000 1.323 108 Q HN 0.783 nan 8.270 nan 0.000 0.448 109 N N 2.577 120.877 118.700 -0.666 0.000 2.504 109 N HA 0.145 4.774 4.740 -0.186 0.000 0.280 109 N C -0.643 174.632 175.510 -0.391 0.000 1.052 109 N CA -0.089 52.456 53.050 -0.842 0.000 0.887 109 N CB 1.562 38.968 38.487 -1.803 0.000 1.323 109 N HN 0.720 nan 8.380 nan 0.000 0.509 110 E N 0.647 120.682 120.200 -0.276 0.000 2.481 110 E HA -0.006 4.232 4.350 -0.186 0.000 0.195 110 E C 0.200 176.780 176.600 -0.034 0.000 1.047 110 E CA 0.111 56.422 56.400 -0.148 0.000 0.867 110 E CB 0.303 29.930 29.700 -0.121 0.000 0.858 110 E HN 0.488 nan 8.360 nan 0.000 0.513 111 N N 1.847 120.521 118.700 -0.043 0.000 2.508 111 N HA -0.074 4.555 4.740 -0.186 0.000 0.264 111 N C 1.027 176.667 175.510 0.217 0.000 1.216 111 N CA 0.158 53.231 53.050 0.038 0.000 0.943 111 N CB 0.979 39.444 38.487 -0.037 0.000 1.113 111 N HN 0.162 nan 8.380 nan 0.000 0.447 112 E N 1.447 121.787 120.200 0.233 0.000 2.171 112 E HA -0.249 3.990 4.350 -0.186 0.000 0.197 112 E C 0.035 176.914 176.600 0.465 0.000 0.997 112 E CA 1.002 57.619 56.400 0.362 0.000 0.810 112 E CB -0.053 29.788 29.700 0.236 0.000 0.738 112 E HN 0.353 nan 8.360 nan 0.000 0.467 113 N N 1.514 120.358 118.700 0.241 0.000 2.457 113 N HA 0.095 4.724 4.740 -0.186 0.000 0.250 113 N C -1.908 173.534 175.510 -0.114 0.000 0.982 113 N CA -2.636 50.498 53.050 0.140 0.000 0.941 113 N CB 1.556 40.132 38.487 0.147 0.000 1.120 113 N HN -0.099 nan 8.380 nan 0.000 0.505 114 P HA 0.001 nan 4.420 nan 0.000 0.237 114 P C 0.598 177.682 177.300 -0.360 0.000 1.178 114 P CA 0.582 63.170 63.100 -0.854 0.000 0.766 114 P CB -0.018 30.643 31.700 -1.732 0.000 0.876 115 F N 0.640 120.577 119.950 -0.021 0.000 2.789 115 F HA 0.033 4.449 4.527 -0.186 0.000 0.300 115 F C 1.710 177.562 175.800 0.086 0.000 1.132 115 F CA 0.405 58.458 58.000 0.089 0.000 1.404 115 F CB -1.196 37.835 39.000 0.052 0.000 1.114 115 F HN -0.123 nan 8.300 nan 0.000 0.584 116 T N -1.634 113.000 114.554 0.134 0.000 2.856 116 T HA 0.314 4.553 4.350 -0.186 0.000 0.306 116 T C 1.146 175.881 174.700 0.059 0.000 1.062 116 T CA -0.248 61.893 62.100 0.069 0.000 1.083 116 T CB 1.348 70.215 68.868 -0.003 0.000 0.984 116 T HN 0.227 nan 8.240 nan 0.000 0.542 117 G N 1.250 110.092 108.800 0.069 0.000 3.316 117 G HA2 0.215 4.064 3.960 -0.186 0.000 0.255 117 G HA3 0.215 4.064 3.960 -0.186 0.000 0.255 117 G C 0.382 175.299 174.900 0.027 0.000 0.880 117 G CA -0.739 44.421 45.100 0.101 0.000 1.956 117 G HN 0.758 nan 8.290 nan 0.000 0.634 118 N N 0.319 118.960 118.700 -0.098 0.000 2.365 118 N HA 0.075 4.704 4.740 -0.186 0.000 0.257 118 N C -0.710 174.646 175.510 -0.257 0.000 1.287 118 N CA -0.441 52.509 53.050 -0.167 0.000 0.882 118 N CB 0.612 38.971 38.487 -0.212 0.000 1.250 118 N HN 0.433 nan 8.380 nan 0.000 0.507 119 W N 2.085 123.386 121.300 0.001 0.000 2.345 119 W HA 0.294 4.842 4.660 -0.186 0.000 0.308 119 W C 0.782 177.318 176.519 0.028 0.000 1.273 119 W CA -0.643 56.705 57.345 0.005 0.000 1.243 119 W CB 0.749 30.238 29.460 0.049 0.000 1.260 119 W HN -0.213 nan 8.180 nan 0.000 0.509 120 V N 0.697 120.713 119.914 0.169 0.000 2.459 120 V HA 0.464 4.472 4.120 -0.186 0.000 0.295 120 V C -0.190 175.971 176.094 0.111 0.000 1.029 120 V CA -1.444 60.914 62.300 0.096 0.000 0.874 120 V CB 1.504 33.309 31.823 -0.029 0.000 0.985 120 V HN 0.523 nan 8.190 nan 0.000 0.438 121 E N 4.170 124.452 120.200 0.137 0.000 2.217 121 E HA 0.282 4.521 4.350 -0.186 0.000 0.279 121 E C -0.333 176.273 176.600 0.011 0.000 1.068 121 E CA -0.471 56.006 56.400 0.128 0.000 0.882 121 E CB 0.831 30.666 29.700 0.225 0.000 1.039 121 E HN 0.540 nan 8.360 nan 0.000 0.418 122 K N 1.295 121.661 120.400 -0.056 0.000 2.102 122 K HA 0.261 4.470 4.320 -0.186 0.000 0.244 122 K C 0.518 177.092 176.600 -0.043 0.000 1.021 122 K CA -0.496 55.674 56.287 -0.195 0.000 0.913 122 K CB 0.857 33.141 32.500 -0.360 0.000 1.062 122 K HN 0.604 nan 8.250 nan 0.000 0.485 123 G N 0.664 109.438 108.800 -0.043 0.000 2.544 123 G HA2 0.038 3.887 3.960 -0.186 0.000 0.242 123 G HA3 0.038 3.887 3.960 -0.186 0.000 0.242 123 G C 0.002 174.911 174.900 0.015 0.000 1.247 123 G CA -0.304 44.814 45.100 0.030 0.000 0.840 123 G HN 0.568 nan 8.290 nan 0.000 0.578 124 R N 0.567 121.065 120.500 -0.003 0.000 2.587 124 R HA -0.062 4.167 4.340 -0.186 0.000 0.268 124 R C 0.186 176.304 176.300 -0.303 0.000 0.978 124 R CA 0.138 56.037 56.100 -0.336 0.000 1.097 124 R CB 0.050 30.149 30.300 -0.335 0.000 0.917 124 R HN 0.390 nan 8.270 nan 0.000 0.414 125 I N 5.693 126.012 120.570 -0.419 0.000 2.347 125 I HA 0.056 4.115 4.170 -0.186 0.000 0.294 125 I C 0.381 176.232 176.117 -0.443 0.000 1.090 125 I CA 0.147 61.215 61.300 -0.386 0.000 1.314 125 I CB 0.659 38.392 38.000 -0.444 0.000 1.423 125 I HN 0.454 nan 8.210 nan 0.000 0.503 126 K N 5.075 125.263 120.400 -0.354 0.000 2.218 126 K HA 0.361 4.570 4.320 -0.186 0.000 0.276 126 K C 0.429 176.797 176.600 -0.388 0.000 1.022 126 K CA -0.345 55.749 56.287 -0.322 0.000 0.946 126 K CB 1.309 33.684 32.500 -0.210 0.000 1.000 126 K HN 0.644 nan 8.250 nan 0.000 0.468 127 T N -2.204 112.116 114.554 -0.389 0.000 2.841 127 T HA 0.419 4.658 4.350 -0.186 0.000 0.276 127 T C 1.049 175.600 174.700 -0.248 0.000 1.003 127 T CA -0.577 61.285 62.100 -0.397 0.000 0.995 127 T CB 1.396 69.940 68.868 -0.540 0.000 1.260 127 T HN 0.433 nan 8.240 nan 0.000 0.581 128 A N -0.621 122.095 122.820 -0.174 0.000 2.172 128 A HA 0.361 4.570 4.320 -0.186 0.000 0.216 128 A C 0.429 178.184 177.584 0.285 0.000 1.154 128 A CA 0.394 52.486 52.037 0.091 0.000 0.701 128 A CB -1.093 18.072 19.000 0.276 0.000 0.789 128 A HN 0.862 nan 8.150 nan 0.000 0.465 129 W N -2.750 118.535 121.300 -0.025 0.000 3.025 129 W HA 0.715 5.264 4.660 -0.186 0.000 0.343 129 W C -1.324 175.187 176.519 -0.012 0.000 1.246 129 W CA -0.870 56.465 57.345 -0.016 0.000 1.178 129 W CB 0.837 30.293 29.460 -0.007 0.000 1.463 129 W HN -0.241 nan 8.180 nan 0.000 0.578 130 E N 2.150 122.465 120.200 0.191 0.000 2.113 130 E HA 0.538 4.777 4.350 -0.186 0.000 0.273 130 E C -0.549 176.162 176.600 0.185 0.000 0.924 130 E CA -0.276 56.170 56.400 0.077 0.000 0.764 130 E CB 1.566 31.308 29.700 0.072 0.000 1.104 130 E HN 0.618 nan 8.360 nan 0.000 0.406 131 S N 1.478 117.262 115.700 0.141 0.000 2.643 131 S HA 0.335 4.693 4.470 -0.186 0.000 0.266 131 S C -0.582 174.164 174.600 0.243 0.000 1.130 131 S CA -1.041 57.303 58.200 0.240 0.000 0.817 131 S CB 0.347 63.779 63.200 0.387 0.000 1.107 131 S HN 0.281 nan 8.310 nan 0.000 0.471 132 F N 2.649 122.682 119.950 0.139 0.000 2.460 132 F HA 0.381 4.796 4.527 -0.186 0.000 0.413 132 F C -0.037 175.872 175.800 0.183 0.000 0.967 132 F CA 0.833 58.937 58.000 0.173 0.000 1.122 132 F CB -0.580 38.522 39.000 0.169 0.000 0.927 132 F HN 0.643 nan 8.300 nan 0.000 0.527 133 S N 6.849 122.477 115.700 -0.119 0.000 2.546 133 S HA 0.837 5.195 4.470 -0.186 0.000 0.272 133 S C -0.874 173.635 174.600 -0.153 0.000 1.140 133 S CA -0.661 57.466 58.200 -0.121 0.000 0.920 133 S CB 1.744 64.909 63.200 -0.058 0.000 1.083 133 S HN 0.837 nan 8.310 nan 0.000 0.476 134 L N -0.991 120.173 121.223 -0.098 0.000 2.999 134 L HA 0.687 4.915 4.340 -0.186 0.000 0.274 134 L C -1.661 175.248 176.870 0.065 0.000 1.044 134 L CA -1.118 53.710 54.840 -0.020 0.000 0.943 134 L CB 1.181 43.182 42.059 -0.096 0.000 1.522 134 L HN 0.492 nan 8.230 nan 0.000 0.400 135 D N -0.539 119.945 120.400 0.140 0.000 2.800 135 D HA -0.133 4.396 4.640 -0.186 0.000 0.232 135 D C 0.284 176.640 176.300 0.094 0.000 1.137 135 D CA 1.448 55.553 54.000 0.175 0.000 0.718 135 D CB -1.115 39.731 40.800 0.077 0.000 1.084 135 D HN 1.059 nan 8.370 nan 0.000 0.432 136 A N -0.201 122.638 122.820 0.032 0.000 2.462 136 A HA 0.525 4.734 4.320 -0.186 0.000 0.243 136 A C 0.849 178.333 177.584 -0.167 0.000 1.076 136 A CA 0.744 52.648 52.037 -0.221 0.000 0.773 136 A CB 0.977 19.662 19.000 -0.525 0.000 1.010 136 A HN 0.165 nan 8.150 nan 0.000 0.493 137 T N 0.445 114.843 114.554 -0.259 0.000 2.864 137 T HA 0.706 4.945 4.350 -0.186 0.000 0.289 137 T C -0.704 173.829 174.700 -0.277 0.000 1.082 137 T CA -0.165 61.849 62.100 -0.143 0.000 1.009 137 T CB 0.713 69.653 68.868 0.120 0.000 1.234 137 T HN 1.063 nan 8.240 nan 0.000 0.526 138 I N 0.510 120.954 120.570 -0.211 0.000 2.865 138 I HA 0.935 4.994 4.170 -0.186 0.000 0.302 138 I C -1.367 174.888 176.117 0.229 0.000 1.140 138 I CA -1.375 59.854 61.300 -0.118 0.000 1.021 138 I CB 2.248 40.016 38.000 -0.387 0.000 1.233 138 I HN 0.738 nan 8.210 nan 0.000 0.427 139 F N 0.726 120.745 119.950 0.115 0.000 2.686 139 F HA 0.753 5.173 4.527 -0.177 0.000 0.311 139 F C -1.492 174.461 175.800 0.255 0.000 1.128 139 F CA -0.693 57.428 58.000 0.201 0.000 0.946 139 F CB 1.673 40.804 39.000 0.218 0.000 1.336 139 F HN 0.545 nan 8.300 nan 0.000 0.457 140 E N 0.499 120.896 120.200 0.328 0.000 2.238 140 E HA 0.439 4.678 4.350 -0.186 0.000 0.267 140 E C -1.902 174.959 176.600 0.434 0.000 0.887 140 E CA -1.060 55.462 56.400 0.204 0.000 0.769 140 E CB 2.237 32.024 29.700 0.145 0.000 1.187 140 E HN 0.706 nan 8.360 nan 0.000 0.416 141 H N 1.601 120.829 119.070 0.262 0.000 3.042 141 H HA 0.231 4.677 4.556 -0.184 0.000 0.345 141 H C -1.096 174.346 175.328 0.190 0.000 1.052 141 H CA -0.638 55.580 56.048 0.282 0.000 1.311 141 H CB 0.572 30.567 29.762 0.387 0.000 1.810 141 H HN 0.695 nan 8.280 nan 0.000 0.505 142 N N 4.686 123.124 118.700 -0.436 0.000 2.705 142 N HA -0.251 4.378 4.740 -0.186 0.000 0.255 142 N C -0.606 174.843 175.510 -0.103 0.000 1.008 142 N CA 0.873 53.761 53.050 -0.271 0.000 0.742 142 N CB -0.422 37.891 38.487 -0.291 0.000 0.906 142 N HN 0.899 nan 8.380 nan 0.000 0.541 143 E N -3.149 117.008 120.200 -0.071 0.000 3.496 143 E HA -0.268 3.970 4.350 -0.186 0.000 0.300 143 E C -0.585 175.958 176.600 -0.096 0.000 0.877 143 E CA 1.131 57.493 56.400 -0.063 0.000 1.050 143 E CB -0.741 28.922 29.700 -0.060 0.000 1.532 143 E HN 0.587 nan 8.360 nan 0.000 0.447 144 K N 0.525 120.861 120.400 -0.106 0.000 2.156 144 K HA 0.572 4.781 4.320 -0.186 0.000 0.254 144 K C -0.509 175.872 176.600 -0.365 0.000 0.950 144 K CA -0.887 55.244 56.287 -0.260 0.000 0.849 144 K CB 1.653 33.964 32.500 -0.316 0.000 1.100 144 K HN -0.095 nan 8.250 nan 0.000 0.434 145 L N 2.976 123.899 121.223 -0.500 0.000 2.313 145 L HA 0.406 4.635 4.340 -0.186 0.000 0.283 145 L C -1.673 174.822 176.870 -0.624 0.000 1.013 145 L CA -0.336 54.248 54.840 -0.426 0.000 0.816 145 L CB 0.563 42.441 42.059 -0.301 0.000 1.236 145 L HN 0.456 nan 8.230 nan 0.000 0.419 146 Y N 4.073 124.125 120.300 -0.414 0.000 2.429 146 Y HA 0.424 4.864 4.550 -0.184 0.000 0.342 146 Y C -1.044 174.768 175.900 -0.147 0.000 1.004 146 Y CA -0.307 57.566 58.100 -0.378 0.000 1.075 146 Y CB 1.732 39.692 38.460 -0.834 0.000 1.214 146 Y HN 0.531 nan 8.280 nan 0.000 0.455 147 Y N 2.333 122.655 120.300 0.036 0.000 2.335 147 Y HA 0.699 5.140 4.550 -0.182 0.000 0.338 147 Y C -1.263 174.842 175.900 0.342 0.000 0.977 147 Y CA -0.870 57.255 58.100 0.042 0.000 1.114 147 Y CB 1.026 39.416 38.460 -0.118 0.000 1.182 147 Y HN 0.378 nan 8.280 nan 0.000 0.463 148 V N 6.606 126.575 119.914 0.092 0.000 2.531 148 V HA 0.461 4.470 4.120 -0.186 0.000 0.301 148 V C -1.156 174.975 176.094 0.061 0.000 1.034 148 V CA -0.750 61.642 62.300 0.155 0.000 0.865 148 V CB 1.026 32.917 31.823 0.113 0.000 0.995 148 V HN 0.855 nan 8.190 nan 0.000 0.424 149 W N 3.555 124.725 121.300 -0.215 0.000 3.005 149 W HA 0.885 5.434 4.660 -0.186 0.000 0.343 149 W C -1.155 175.321 176.519 -0.070 0.000 1.243 149 W CA -1.070 56.145 57.345 -0.217 0.000 1.186 149 W CB 1.425 30.693 29.460 -0.319 0.000 1.453 149 W HN 0.716 nan 8.180 nan 0.000 0.575 150 A N 1.979 124.820 122.820 0.034 0.000 2.304 150 A HA 0.713 4.921 4.320 -0.186 0.000 0.323 150 A C -0.955 176.668 177.584 0.065 0.000 1.195 150 A CA -0.596 51.412 52.037 -0.049 0.000 0.826 150 A CB 1.483 20.458 19.000 -0.043 0.000 1.184 150 A HN 0.737 nan 8.150 nan 0.000 0.496 151 Q N 1.402 121.278 119.800 0.126 0.000 2.377 151 Q HA 0.392 4.621 4.340 -0.186 0.000 0.279 151 Q C -1.094 175.132 176.000 0.376 0.000 1.049 151 Q CA -0.573 55.352 55.803 0.203 0.000 0.825 151 Q CB 1.629 30.442 28.738 0.124 0.000 1.401 151 Q HN 0.853 nan 8.270 nan 0.000 0.404 152 Q N 1.666 121.710 119.800 0.408 0.000 2.299 152 Q HA 0.183 4.412 4.340 -0.186 0.000 0.246 152 Q C -1.321 175.002 176.000 0.539 0.000 0.935 152 Q CA -0.083 55.989 55.803 0.449 0.000 0.887 152 Q CB 1.001 29.995 28.738 0.426 0.000 1.223 152 Q HN 0.537 nan 8.270 nan 0.000 0.439 153 D N 3.909 124.534 120.400 0.374 0.000 2.593 153 D HA 0.101 4.630 4.640 -0.186 0.000 0.251 153 D C 0.351 176.680 176.300 0.048 0.000 1.140 153 D CA -0.385 53.709 54.000 0.156 0.000 0.855 153 D CB 1.340 42.182 40.800 0.070 0.000 1.267 153 D HN 0.785 nan 8.370 nan 0.000 0.532 154 I N 3.663 124.223 120.570 -0.017 0.000 2.530 154 I HA -0.211 3.848 4.170 -0.186 0.000 0.257 154 I C 0.924 177.014 176.117 -0.045 0.000 1.179 154 I CA 0.959 62.249 61.300 -0.017 0.000 1.440 154 I CB 0.193 38.176 38.000 -0.029 0.000 1.087 154 I HN 0.270 nan 8.210 nan 0.000 0.440 155 N N 0.671 119.322 118.700 -0.082 0.000 2.322 155 N HA 0.172 4.801 4.740 -0.186 0.000 0.194 155 N C -0.327 175.152 175.510 -0.051 0.000 1.126 155 N CA 0.352 53.356 53.050 -0.077 0.000 0.845 155 N CB 0.775 39.198 38.487 -0.107 0.000 0.976 155 N HN 0.209 nan 8.380 nan 0.000 0.475 156 I N 0.988 121.546 120.570 -0.020 0.000 2.436 156 I HA 0.190 4.249 4.170 -0.186 0.000 0.289 156 I C 0.512 176.637 176.117 0.014 0.000 1.010 156 I CA -0.916 60.388 61.300 0.007 0.000 1.098 156 I CB 2.124 40.150 38.000 0.044 0.000 1.266 156 I HN -0.204 nan 8.210 nan 0.000 0.434 157 K N 4.065 124.451 120.400 -0.022 0.000 2.484 157 K HA 0.384 4.592 4.320 -0.186 0.000 0.280 157 K C 0.480 177.083 176.600 0.006 0.000 1.013 157 K CA 0.993 57.212 56.287 -0.113 0.000 1.029 157 K CB 0.409 32.733 32.500 -0.294 0.000 0.902 157 K HN 0.953 nan 8.250 nan 0.000 0.481 158 G N 2.476 111.268 108.800 -0.013 0.000 2.483 158 G HA2 -0.176 3.672 3.960 -0.186 0.000 0.521 158 G HA3 -0.176 3.672 3.960 -0.186 0.000 0.521 158 G C 0.027 175.135 174.900 0.346 0.000 1.278 158 G CA -0.270 44.943 45.100 0.189 0.000 0.965 158 G HN 0.853 nan 8.290 nan 0.000 0.504 159 H N 0.214 119.407 119.070 0.206 0.000 2.520 159 H HA 0.386 4.831 4.556 -0.185 0.000 0.279 159 H C 1.214 176.750 175.328 0.347 0.000 0.990 159 H CA 0.855 57.034 56.048 0.218 0.000 1.288 159 H CB 0.409 30.285 29.762 0.190 0.000 1.446 159 H HN 0.931 nan 8.280 nan 0.000 0.538 160 S N 0.619 116.562 115.700 0.405 0.000 2.578 160 S HA 0.229 4.588 4.470 -0.186 0.000 0.285 160 S C -1.487 173.202 174.600 0.148 0.000 1.126 160 S CA -1.275 57.109 58.200 0.307 0.000 0.878 160 S CB 2.137 65.514 63.200 0.295 0.000 1.091 160 S HN 0.150 nan 8.310 nan 0.000 0.450 161 N N 1.114 119.858 118.700 0.074 0.000 2.402 161 N HA 0.565 5.193 4.740 -0.186 0.000 0.294 161 N C -0.997 174.276 175.510 -0.395 0.000 1.203 161 N CA -0.779 52.149 53.050 -0.204 0.000 0.838 161 N CB 0.870 39.174 38.487 -0.304 0.000 1.306 161 N HN 0.593 nan 8.380 nan 0.000 0.510 162 I N 1.738 121.938 120.570 -0.616 0.000 2.365 162 I HA 0.299 4.358 4.170 -0.186 0.000 0.291 162 I C -0.419 175.125 176.117 -0.954 0.000 1.004 162 I CA -0.270 60.642 61.300 -0.647 0.000 1.311 162 I CB -0.439 37.217 38.000 -0.573 0.000 1.401 162 I HN 0.363 nan 8.210 nan 0.000 0.491 163 Y N 5.692 125.513 120.300 -0.798 0.000 2.524 163 Y HA 0.617 5.056 4.550 -0.184 0.000 0.344 163 Y C 0.071 175.540 175.900 -0.717 0.000 1.012 163 Y CA -0.748 56.810 58.100 -0.903 0.000 1.068 163 Y CB 2.551 40.043 38.460 -1.613 0.000 1.249 163 Y HN 0.417 nan 8.280 nan 0.000 0.468 164 I N 1.466 121.915 120.570 -0.201 0.000 2.646 164 I HA 0.898 4.957 4.170 -0.186 0.000 0.299 164 I C -1.247 175.079 176.117 0.349 0.000 1.036 164 I CA -0.620 60.754 61.300 0.123 0.000 1.074 164 I CB 1.438 39.480 38.000 0.070 0.000 1.258 164 I HN 0.747 nan 8.210 nan 0.000 0.430 165 A N 5.599 128.735 122.820 0.526 0.000 2.606 165 A HA 0.528 4.737 4.320 -0.186 0.000 0.293 165 A C -1.201 176.561 177.584 0.297 0.000 1.082 165 A CA -0.603 51.680 52.037 0.410 0.000 0.685 165 A CB 1.717 20.968 19.000 0.418 0.000 1.284 165 A HN 0.760 nan 8.150 nan 0.000 0.408 169 N N -1.259 117.104 118.700 -0.562 0.000 3.020 169 N HA 0.316 4.945 4.740 -0.186 0.000 0.248 169 N C -2.507 172.546 175.510 -0.762 0.000 1.480 169 N CA -1.357 51.252 53.050 -0.735 0.000 0.874 169 N CB 1.682 39.525 38.487 -1.073 0.000 1.433 169 N HN -0.269 nan 8.380 nan 0.000 0.530 170 P HA 0.013 nan 4.420 nan 0.000 0.236 170 P C -0.129 177.089 177.300 -0.136 0.000 1.172 170 P CA 0.993 63.822 63.100 -0.452 0.000 0.759 170 P CB -0.342 30.855 31.700 -0.838 0.000 0.843 171 W N -3.057 118.114 121.300 -0.214 0.000 2.518 171 W HA 0.455 5.003 4.660 -0.186 0.000 0.352 171 W C -0.968 175.390 176.519 -0.268 0.000 0.952 171 W CA -0.279 56.952 57.345 -0.189 0.000 1.624 171 W CB -0.622 28.777 29.460 -0.103 0.000 1.135 171 W HN -0.375 nan 8.180 nan 0.000 0.540 172 T N 2.378 116.610 114.554 -0.536 0.000 3.011 172 T HA 0.419 4.658 4.350 -0.186 0.000 0.303 172 T C -0.909 173.518 174.700 -0.456 0.000 0.997 172 T CA -0.474 61.348 62.100 -0.465 0.000 1.007 172 T CB 1.947 70.526 68.868 -0.481 0.000 1.017 172 T HN -0.201 nan 8.240 nan 0.000 0.443 173 L N 3.237 124.207 121.223 -0.420 0.000 2.418 173 L HA 0.493 4.722 4.340 -0.186 0.000 0.265 173 L C 1.415 178.141 176.870 -0.239 0.000 1.143 173 L CA 0.145 54.777 54.840 -0.346 0.000 0.809 173 L CB 0.582 42.433 42.059 -0.347 0.000 1.124 173 L HN 0.772 nan 8.230 nan 0.000 0.456 174 K N -1.162 119.128 120.400 -0.183 0.000 2.438 174 K HA 0.247 4.456 4.320 -0.186 0.000 0.206 174 K C -0.010 176.548 176.600 -0.069 0.000 1.081 174 K CA -0.155 56.054 56.287 -0.130 0.000 1.053 174 K CB 0.594 33.008 32.500 -0.143 0.000 0.908 174 K HN 0.637 nan 8.250 nan 0.000 0.556 175 T N -0.999 113.533 114.554 -0.038 0.000 2.901 175 T HA 0.350 4.589 4.350 -0.186 0.000 0.293 175 T C -0.569 174.167 174.700 0.060 0.000 1.084 175 T CA -1.039 61.077 62.100 0.026 0.000 1.008 175 T CB 1.901 70.811 68.868 0.070 0.000 1.170 175 T HN 0.278 nan 8.240 nan 0.000 0.509 176 K N 0.327 120.786 120.400 0.097 0.000 2.286 176 K HA 0.374 4.583 4.320 -0.186 0.000 0.256 176 K C -2.674 174.061 176.600 0.224 0.000 0.999 176 K CA -1.245 55.132 56.287 0.149 0.000 0.908 176 K CB -0.831 31.767 32.500 0.164 0.000 0.981 176 K HN 0.272 nan 8.250 nan 0.000 0.500 177 P HA 0.041 nan 4.420 nan 0.000 0.271 177 P C -0.802 176.697 177.300 0.332 0.000 1.216 177 P CA -0.428 62.873 63.100 0.336 0.000 0.771 177 P CB 1.017 32.768 31.700 0.085 0.000 0.864 181 T N 1.251 115.521 114.554 -0.474 0.000 2.932 181 T HA 0.515 4.754 4.350 -0.186 0.000 0.318 181 T C -1.989 172.461 174.700 -0.417 0.000 1.265 181 T CA -0.486 61.356 62.100 -0.429 0.000 1.036 181 T CB 2.095 70.612 68.868 -0.584 0.000 1.209 181 T HN 0.232 nan 8.240 nan 0.000 0.484 182 K N 3.122 123.353 120.400 -0.281 0.000 2.385 182 K HA 0.758 4.967 4.320 -0.186 0.000 0.248 182 K C -3.016 173.498 176.600 -0.143 0.000 0.955 182 K CA -2.352 53.829 56.287 -0.177 0.000 0.816 182 K CB 2.064 34.517 32.500 -0.078 0.000 1.250 182 K HN 0.262 nan 8.250 nan 0.000 0.434 183 P HA 0.003 nan 4.420 nan 0.000 0.276 183 P C -0.734 176.484 177.300 -0.138 0.000 1.235 183 P CA 0.216 63.250 63.100 -0.111 0.000 0.772 183 P CB 0.864 32.575 31.700 0.017 0.000 0.871 184 E N 1.959 121.929 120.200 -0.382 0.000 2.314 184 E HA 0.064 4.303 4.350 -0.186 0.000 0.216 184 E C 0.041 176.345 176.600 -0.495 0.000 1.048 184 E CA -0.237 55.934 56.400 -0.381 0.000 1.575 184 E CB -0.359 29.259 29.700 -0.137 0.000 3.354 184 E HN 0.192 nan 8.360 nan 0.000 1.075 185 L N 2.524 123.406 121.223 -0.568 0.000 2.464 185 L HA 0.172 4.400 4.340 -0.186 0.000 0.264 185 L C 1.571 178.056 176.870 -0.642 0.000 1.199 185 L CA -0.438 54.039 54.840 -0.605 0.000 0.818 185 L CB 0.440 42.008 42.059 -0.817 0.000 1.102 185 L HN 0.043 nan 8.230 nan 0.000 0.473 186 E N 2.010 121.987 120.200 -0.373 0.000 2.160 186 E HA -0.202 4.037 4.350 -0.186 0.000 0.195 186 E C 1.668 178.164 176.600 -0.173 0.000 0.991 186 E CA 1.566 57.824 56.400 -0.237 0.000 0.810 186 E CB -0.045 29.616 29.700 -0.064 0.000 0.742 186 E HN 0.802 nan 8.360 nan 0.000 0.466 187 W N 0.470 121.689 121.300 -0.134 0.000 3.180 187 W HA 0.169 4.730 4.660 -0.165 0.000 0.254 187 W C 0.612 177.060 176.519 -0.119 0.000 1.318 187 W CA 0.069 57.346 57.345 -0.114 0.000 1.608 187 W CB -0.275 29.131 29.460 -0.092 0.000 1.124 187 W HN 0.011 nan 8.180 nan 0.000 0.694 188 E N 1.339 121.269 120.200 -0.450 0.000 2.452 188 E HA 0.044 4.283 4.350 -0.186 0.000 0.197 188 E C 1.751 178.150 176.600 -0.335 0.000 1.022 188 E CA 0.373 56.536 56.400 -0.396 0.000 0.890 188 E CB 0.192 29.520 29.700 -0.619 0.000 0.918 188 E HN 0.454 nan 8.360 nan 0.000 0.496 189 I N -2.424 117.873 120.570 -0.455 0.000 4.050 189 I HA 0.275 4.334 4.170 -0.186 0.000 0.327 189 I C -0.309 175.618 176.117 -0.317 0.000 1.473 189 I CA -0.551 60.353 61.300 -0.660 0.000 1.124 189 I CB 0.359 37.437 38.000 -1.536 0.000 1.129 189 I HN -0.294 nan 8.210 nan 0.000 0.428 190 K N 2.769 123.074 120.400 -0.159 0.000 2.349 190 K HA 0.456 4.664 4.320 -0.186 0.000 0.289 190 K C 0.996 177.539 176.600 -0.095 0.000 1.064 190 K CA 0.695 56.928 56.287 -0.089 0.000 0.947 190 K CB 1.058 33.537 32.500 -0.034 0.000 1.007 190 K HN 0.513 nan 8.250 nan 0.000 0.478 191 G N 3.793 112.488 108.800 -0.175 0.000 4.890 191 G HA2 -0.293 3.556 3.960 -0.186 0.000 0.221 191 G HA3 -0.293 3.556 3.960 -0.186 0.000 0.221 191 G C -0.398 174.095 174.900 -0.679 0.000 1.472 191 G CA -0.326 44.520 45.100 -0.423 0.000 0.962 191 G HN 0.476 nan 8.290 nan 0.000 0.671 192 F N -0.682 119.288 119.950 0.033 0.000 2.588 192 F HA 0.722 5.137 4.527 -0.187 0.000 0.314 192 F C -0.900 174.921 175.800 0.035 0.000 1.069 192 F CA -1.403 56.577 58.000 -0.034 0.000 0.931 192 F CB 1.174 40.031 39.000 -0.239 0.000 1.260 192 F HN 0.187 nan 8.300 nan 0.000 0.465 193 W N 2.811 124.061 121.300 -0.083 0.000 2.507 193 W HA 0.601 5.152 4.660 -0.181 0.000 0.334 193 W C -0.889 175.613 176.519 -0.029 0.000 1.165 193 W CA -0.771 56.539 57.345 -0.059 0.000 1.460 193 W CB 0.478 29.911 29.460 -0.046 0.000 1.404 193 W HN 0.043 nan 8.180 nan 0.000 0.435 194 V N 4.284 124.305 119.914 0.177 0.000 2.686 194 V HA 0.373 4.382 4.120 -0.186 0.000 0.306 194 V C -0.486 175.695 176.094 0.145 0.000 1.065 194 V CA -1.303 61.122 62.300 0.208 0.000 0.894 194 V CB 1.982 33.968 31.823 0.272 0.000 1.004 194 V HN 0.406 nan 8.190 nan 0.000 0.424 195 N N 3.855 122.624 118.700 0.115 0.000 2.399 195 N HA 0.649 5.278 4.740 -0.186 0.000 0.284 195 N C -0.891 174.652 175.510 0.054 0.000 1.025 195 N CA -0.653 52.432 53.050 0.058 0.000 0.885 195 N CB 2.227 40.589 38.487 -0.207 0.000 1.339 195 N HN 0.923 nan 8.380 nan 0.000 0.487 196 E N 0.147 120.402 120.200 0.091 0.000 2.408 196 E HA 0.455 4.693 4.350 -0.186 0.000 0.266 196 E C -0.143 176.393 176.600 -0.108 0.000 1.025 196 E CA -1.177 55.231 56.400 0.013 0.000 0.881 196 E CB 0.782 30.541 29.700 0.099 0.000 1.660 196 E HN 0.377 nan 8.360 nan 0.000 0.458 197 G N 1.679 110.278 108.800 -0.335 0.000 2.366 197 G HA2 -0.180 3.668 3.960 -0.186 0.000 0.299 197 G HA3 -0.180 3.668 3.960 -0.186 0.000 0.299 197 G C -2.176 172.498 174.900 -0.376 0.000 1.020 197 G CA 0.250 44.834 45.100 -0.860 0.000 1.026 197 G HN 0.428 nan 8.290 nan 0.000 0.512 198 P HA 0.506 nan 4.420 nan 0.000 0.272 198 P C -0.059 177.264 177.300 0.038 0.000 1.223 198 P CA 0.573 63.658 63.100 -0.025 0.000 0.784 198 P CB 1.584 33.260 31.700 -0.040 0.000 0.923 199 A N 1.979 124.861 122.820 0.102 0.000 2.520 199 A HA 0.588 4.796 4.320 -0.186 0.000 0.298 199 A C -1.263 176.540 177.584 0.364 0.000 1.051 199 A CA -0.586 51.574 52.037 0.205 0.000 0.690 199 A CB 1.437 20.448 19.000 0.018 0.000 1.281 199 A HN 0.255 nan 8.150 nan 0.000 0.402 200 V N 2.017 122.169 119.914 0.397 0.000 2.495 200 V HA 0.673 4.682 4.120 -0.186 0.000 0.298 200 V C -0.812 175.412 176.094 0.217 0.000 1.031 200 V CA -0.499 61.933 62.300 0.219 0.000 0.871 200 V CB 1.311 33.121 31.823 -0.022 0.000 0.988 200 V HN 0.878 nan 8.190 nan 0.000 0.432 201 L N 5.266 126.500 121.223 0.017 0.000 2.381 201 L HA 0.639 4.868 4.340 -0.186 0.000 0.274 201 L C -0.565 176.368 176.870 0.105 0.000 0.988 201 L CA -0.276 54.489 54.840 -0.126 0.000 0.824 201 L CB 1.796 43.435 42.059 -0.700 0.000 1.263 201 L HN 0.579 nan 8.230 nan 0.000 0.410 202 K N 4.499 124.952 120.400 0.088 0.000 2.235 202 K HA 0.705 4.914 4.320 -0.186 0.000 0.266 202 K C -1.072 175.574 176.600 0.077 0.000 0.980 202 K CA -0.851 55.471 56.287 0.059 0.000 0.849 202 K CB 1.899 34.432 32.500 0.055 0.000 1.098 202 K HN 0.418 nan 8.250 nan 0.000 0.445 203 K N 1.314 121.755 120.400 0.068 0.000 2.587 203 K HA 0.190 4.398 4.320 -0.186 0.000 0.276 203 K C -1.118 175.432 176.600 -0.082 0.000 0.956 203 K CA -0.516 55.719 56.287 -0.086 0.000 0.857 203 K CB 0.994 33.290 32.500 -0.340 0.000 1.431 203 K HN 0.566 nan 8.250 nan 0.000 0.420 204 N N 1.531 120.128 118.700 -0.173 0.000 2.721 204 N HA -0.213 4.416 4.740 -0.186 0.000 0.249 204 N C 0.346 175.805 175.510 -0.086 0.000 1.072 204 N CA 1.756 54.737 53.050 -0.116 0.000 0.710 204 N CB -1.326 37.110 38.487 -0.085 0.000 0.993 204 N HN 1.121 nan 8.380 nan 0.000 0.547 205 G N -1.409 107.332 108.800 -0.099 0.000 2.148 205 G HA2 -0.359 3.490 3.960 -0.186 0.000 0.254 205 G HA3 -0.359 3.490 3.960 -0.186 0.000 0.254 205 G C 0.025 174.809 174.900 -0.192 0.000 0.981 205 G CA 1.113 46.148 45.100 -0.108 0.000 0.670 205 G HN 0.583 nan 8.290 nan 0.000 0.528 206 K N -0.732 119.507 120.400 -0.268 0.000 2.340 206 K HA 0.795 5.003 4.320 -0.186 0.000 0.244 206 K C -0.236 176.000 176.600 -0.606 0.000 0.973 206 K CA -1.009 54.968 56.287 -0.516 0.000 0.828 206 K CB 1.990 34.052 32.500 -0.731 0.000 1.226 206 K HN 0.132 nan 8.250 nan 0.000 0.437 207 I N 2.255 122.402 120.570 -0.706 0.000 2.406 207 I HA 0.353 4.412 4.170 -0.186 0.000 0.290 207 I C -1.126 174.707 176.117 -0.473 0.000 0.999 207 I CA -0.733 60.260 61.300 -0.511 0.000 1.124 207 I CB 0.877 38.638 38.000 -0.398 0.000 1.289 207 I HN 0.343 nan 8.210 nan 0.000 0.441 208 F N 6.415 126.389 119.950 0.040 0.000 2.444 208 F HA 0.535 4.985 4.527 -0.130 0.000 0.342 208 F C 0.143 176.014 175.800 0.118 0.000 1.121 208 F CA -0.617 57.461 58.000 0.131 0.000 0.997 208 F CB 1.309 40.373 39.000 0.106 0.000 1.130 208 F HN 0.192 nan 8.300 nan 0.000 0.454 209 I N 3.574 124.332 120.570 0.314 0.000 2.371 209 I HA 0.206 4.265 4.170 -0.186 0.000 0.282 209 I C 0.129 176.396 176.117 0.250 0.000 1.031 209 I CA -0.539 60.860 61.300 0.164 0.000 1.180 209 I CB 1.085 39.016 38.000 -0.114 0.000 1.336 209 I HN 0.648 nan 8.210 nan 0.000 0.467 210 T N 3.095 117.812 114.554 0.272 0.000 2.868 210 T HA 0.518 4.757 4.350 -0.186 0.000 0.292 210 T C -0.534 174.222 174.700 0.094 0.000 1.028 210 T CA -0.209 61.963 62.100 0.120 0.000 1.059 210 T CB 1.268 70.139 68.868 0.006 0.000 0.991 210 T HN 0.504 nan 8.240 nan 0.000 0.531 211 Y N -2.009 118.242 120.300 -0.082 0.000 2.624 211 Y HA 0.707 5.154 4.550 -0.172 0.000 0.334 211 Y C -0.968 174.830 175.900 -0.170 0.000 1.155 211 Y CA -1.319 56.698 58.100 -0.140 0.000 1.046 211 Y CB 0.787 39.170 38.460 -0.127 0.000 1.316 211 Y HN 0.696 nan 8.280 nan 0.000 0.457 212 S N 0.985 116.591 115.700 -0.156 0.000 2.593 212 S HA 0.965 5.324 4.470 -0.186 0.000 0.297 212 S C -0.635 173.910 174.600 -0.091 0.000 1.112 212 S CA -0.169 57.810 58.200 -0.368 0.000 1.043 212 S CB 1.471 64.243 63.200 -0.714 0.000 1.054 212 S HN 1.068 nan 8.310 nan 0.000 0.516 213 A N 1.204 123.931 122.820 -0.154 0.000 2.569 213 A HA 0.918 5.127 4.320 -0.186 0.000 0.290 213 A C -0.177 177.495 177.584 0.148 0.000 1.136 213 A CA -0.685 51.401 52.037 0.081 0.000 0.710 213 A CB 0.808 19.884 19.000 0.127 0.000 1.303 213 A HN 1.093 nan 8.150 nan 0.000 0.413 214 S N -1.855 113.943 115.700 0.162 0.000 3.769 214 S HA 0.121 4.480 4.470 -0.186 0.000 0.656 214 S C 0.594 175.394 174.600 0.333 0.000 1.960 214 S CA 0.206 58.520 58.200 0.189 0.000 2.104 214 S CB -1.268 62.016 63.200 0.141 0.000 0.328 214 S HN 2.528 nan 8.310 nan 0.000 1.640 215 A N 0.794 123.753 122.820 0.231 0.000 2.429 215 A HA 0.477 4.686 4.320 -0.186 0.000 0.242 215 A C 1.400 179.040 177.584 0.093 0.000 1.088 215 A CA 0.602 52.770 52.037 0.217 0.000 0.784 215 A CB -0.155 18.902 19.000 0.094 0.000 1.038 215 A HN 1.670 nan 8.150 nan 0.000 0.501 216 T N -1.084 113.415 114.554 -0.093 0.000 3.418 216 T HA 0.338 4.577 4.350 -0.186 0.000 0.239 216 T C -0.070 174.522 174.700 -0.180 0.000 0.905 216 T CA 0.182 62.026 62.100 -0.426 0.000 0.929 216 T CB -1.097 67.509 68.868 -0.436 0.000 1.121 216 T HN 0.742 nan 8.240 nan 0.000 0.608 217 D N -0.327 120.047 120.400 -0.043 0.000 2.602 217 D HA 0.204 4.732 4.640 -0.186 0.000 0.228 217 D C 1.582 177.918 176.300 0.059 0.000 1.202 217 D CA -0.876 53.123 54.000 -0.003 0.000 1.084 217 D CB 0.239 41.040 40.800 0.001 0.000 1.204 217 D HN -0.084 nan 8.370 nan 0.000 0.629 218 V N 0.210 120.154 119.914 0.049 0.000 2.568 218 V HA -0.193 3.816 4.120 -0.186 0.000 0.253 218 V C 1.017 177.177 176.094 0.109 0.000 1.072 218 V CA 1.910 64.265 62.300 0.091 0.000 1.084 218 V CB -0.894 30.949 31.823 0.034 0.000 0.676 218 V HN 0.370 nan 8.190 nan 0.000 0.469 219 N N -1.158 117.601 118.700 0.099 0.000 2.467 219 N HA -0.045 4.584 4.740 -0.186 0.000 0.184 219 N C 0.343 175.964 175.510 0.185 0.000 1.106 219 N CA 0.109 53.224 53.050 0.108 0.000 0.892 219 N CB -0.079 38.453 38.487 0.075 0.000 0.969 219 N HN 0.556 nan 8.380 nan 0.000 0.454 220 Y N 2.103 122.435 120.300 0.054 0.000 2.702 220 Y HA -0.024 4.419 4.550 -0.179 0.000 0.336 220 Y C 0.944 176.862 175.900 0.029 0.000 1.235 220 Y CA -0.850 57.288 58.100 0.064 0.000 1.492 220 Y CB 0.196 38.712 38.460 0.095 0.000 1.308 220 Y HN 0.218 nan 8.280 nan 0.000 0.589 221 C N 4.220 123.433 119.300 -0.145 0.000 3.314 221 C HA 0.727 5.076 4.460 -0.186 0.000 0.344 221 C C -1.037 173.763 174.990 -0.317 0.000 1.461 221 C CA -1.558 57.344 59.018 -0.194 0.000 1.249 221 C CB 0.751 28.428 27.740 -0.105 0.000 1.632 221 C HN 0.673 nan 8.230 nan 0.000 0.452 222 I N 1.856 122.253 120.570 -0.290 0.000 2.406 222 I HA 0.631 4.690 4.170 -0.186 0.000 0.290 222 I C 0.745 176.629 176.117 -0.388 0.000 0.999 222 I CA 0.021 61.096 61.300 -0.375 0.000 1.124 222 I CB 1.643 39.429 38.000 -0.357 0.000 1.289 222 I HN 1.065 nan 8.210 nan 0.000 0.441 226 T N 1.409 116.210 114.554 0.413 0.000 2.848 226 T HA 0.824 5.063 4.350 -0.186 0.000 0.285 226 T C -0.599 174.039 174.700 -0.103 0.000 0.995 226 T CA -0.519 61.687 62.100 0.177 0.000 0.970 226 T CB 2.039 71.007 68.868 0.167 0.000 0.976 226 T HN 0.697 nan 8.240 nan 0.000 0.441 227 A N 2.458 124.952 122.820 -0.542 0.000 2.435 227 A HA 0.756 4.965 4.320 -0.186 0.000 0.304 227 A C -0.454 176.749 177.584 -0.636 0.000 1.064 227 A CA -0.891 50.632 52.037 -0.856 0.000 0.727 227 A CB 0.970 18.865 19.000 -1.842 0.000 1.284 227 A HN 0.630 nan 8.150 nan 0.000 0.415 228 E N 1.402 121.318 120.200 -0.474 0.000 2.384 228 E HA 0.001 4.240 4.350 -0.186 0.000 0.266 228 E C 1.091 177.455 176.600 -0.393 0.000 1.012 228 E CA 0.364 56.550 56.400 -0.355 0.000 0.901 228 E CB 0.813 30.371 29.700 -0.237 0.000 0.967 228 E HN 0.835 nan 8.360 nan 0.000 0.435 229 E N 2.403 122.394 120.200 -0.348 0.000 2.204 229 E HA -0.247 3.992 4.350 -0.186 0.000 0.195 229 E C 0.689 177.131 176.600 -0.262 0.000 0.990 229 E CA 1.379 57.528 56.400 -0.419 0.000 0.821 229 E CB -0.079 29.400 29.700 -0.368 0.000 0.750 229 E HN 0.337 nan 8.360 nan 0.000 0.477 230 N N 1.322 119.956 118.700 -0.111 0.000 2.251 230 N HA -0.032 4.597 4.740 -0.186 0.000 0.217 230 N C -0.227 175.250 175.510 -0.055 0.000 1.124 230 N CA 0.109 53.157 53.050 -0.003 0.000 0.843 230 N CB 0.397 38.904 38.487 0.033 0.000 1.024 230 N HN 0.209 nan 8.380 nan 0.000 0.501 231 S N -0.320 115.294 115.700 -0.144 0.000 2.655 231 S HA 0.268 4.627 4.470 -0.186 0.000 0.265 231 S C 0.173 174.709 174.600 -0.106 0.000 1.240 231 S CA -0.854 57.256 58.200 -0.149 0.000 0.986 231 S CB 0.326 63.379 63.200 -0.245 0.000 0.985 231 S HN 0.143 nan 8.310 nan 0.000 0.562 232 N N 1.440 120.096 118.700 -0.074 0.000 2.421 232 N HA 0.184 4.813 4.740 -0.186 0.000 0.260 232 N C 0.754 176.262 175.510 -0.003 0.000 1.173 232 N CA -0.025 53.021 53.050 -0.006 0.000 0.960 232 N CB 0.134 38.632 38.487 0.017 0.000 1.273 232 N HN 0.547 nan 8.380 nan 0.000 0.497 233 L N 1.109 122.352 121.223 0.033 0.000 2.275 233 L HA -0.042 4.187 4.340 -0.186 0.000 0.215 233 L C 1.307 178.387 176.870 0.350 0.000 1.119 233 L CA 0.867 55.788 54.840 0.137 0.000 0.790 233 L CB -0.060 42.022 42.059 0.039 0.000 0.919 233 L HN 0.425 nan 8.230 nan 0.000 0.443 234 L N -0.505 120.861 121.223 0.239 0.000 2.728 234 L HA 0.185 4.414 4.340 -0.186 0.000 0.235 234 L C -0.063 176.919 176.870 0.187 0.000 1.197 234 L CA -0.098 54.882 54.840 0.233 0.000 0.992 234 L CB -0.185 42.007 42.059 0.222 0.000 1.263 234 L HN 0.062 nan 8.230 nan 0.000 0.484 235 D N 1.008 121.525 120.400 0.194 0.000 2.425 235 D HA 0.092 4.621 4.640 -0.186 0.000 0.240 235 D C 1.060 177.493 176.300 0.222 0.000 1.080 235 D CA -0.394 53.696 54.000 0.150 0.000 0.836 235 D CB 1.638 42.490 40.800 0.087 0.000 1.125 235 D HN 0.164 nan 8.370 nan 0.000 0.525 236 K N 2.945 123.454 120.400 0.181 0.000 2.211 236 K HA -0.128 4.081 4.320 -0.186 0.000 0.204 236 K C 0.718 177.438 176.600 0.200 0.000 1.047 236 K CA 0.932 57.342 56.287 0.204 0.000 0.935 236 K CB 0.061 32.603 32.500 0.070 0.000 0.728 236 K HN 0.130 nan 8.250 nan 0.000 0.452 237 N N 0.815 119.584 118.700 0.115 0.000 2.550 237 N HA -0.028 4.601 4.740 -0.186 0.000 0.186 237 N C 0.880 176.405 175.510 0.025 0.000 1.110 237 N CA 0.801 53.890 53.050 0.065 0.000 0.912 237 N CB 0.101 38.609 38.487 0.035 0.000 0.968 237 N HN 0.270 nan 8.380 nan 0.000 0.448 238 S N -0.568 115.130 115.700 -0.002 0.000 2.489 238 S HA 0.003 4.362 4.470 -0.186 0.000 0.228 238 S C 0.018 174.418 174.600 -0.333 0.000 0.995 238 S CA 0.312 58.380 58.200 -0.218 0.000 0.934 238 S CB 0.048 63.016 63.200 -0.387 0.000 0.771 238 S HN 0.357 nan 8.310 nan 0.000 0.522 239 W N 1.903 123.178 121.300 -0.042 0.000 2.376 239 W HA 0.412 4.956 4.660 -0.193 0.000 0.312 239 W C -0.332 176.178 176.519 -0.016 0.000 1.060 239 W CA -0.646 56.675 57.345 -0.041 0.000 1.221 239 W CB 0.613 30.043 29.460 -0.050 0.000 1.281 239 W HN -0.265 nan 8.180 nan 0.000 0.456 240 T N 3.791 118.458 114.554 0.188 0.000 2.771 240 T HA 0.185 4.423 4.350 -0.186 0.000 0.291 240 T C -0.209 174.609 174.700 0.197 0.000 0.954 240 T CA -0.666 61.523 62.100 0.148 0.000 1.045 240 T CB 0.680 69.605 68.868 0.094 0.000 0.917 240 T HN 0.224 nan 8.240 nan 0.000 0.484 241 K N 2.788 123.289 120.400 0.168 0.000 2.248 241 K HA 0.318 4.526 4.320 -0.186 0.000 0.281 241 K C 0.384 177.110 176.600 0.210 0.000 1.054 241 K CA -0.411 55.994 56.287 0.197 0.000 0.903 241 K CB 0.676 33.261 32.500 0.143 0.000 1.077 241 K HN 0.557 nan 8.250 nan 0.000 0.474 242 S N 3.138 118.988 115.700 0.251 0.000 2.552 242 S HA -0.042 4.317 4.470 -0.186 0.000 0.289 242 S C 0.872 175.648 174.600 0.293 0.000 1.304 242 S CA 0.166 58.496 58.200 0.216 0.000 1.063 242 S CB 0.656 63.958 63.200 0.170 0.000 0.848 242 S HN 0.766 nan 8.310 nan 0.000 0.499 243 Q N 1.915 121.842 119.800 0.212 0.000 2.311 243 Q HA 0.055 4.284 4.340 -0.186 0.000 0.203 243 Q C 0.651 176.864 176.000 0.355 0.000 0.954 243 Q CA 0.863 56.825 55.803 0.265 0.000 0.885 243 Q CB 0.144 28.969 28.738 0.145 0.000 0.963 243 Q HN 0.874 nan 8.270 nan 0.000 0.471 244 T N -2.432 112.142 114.554 0.034 0.000 2.896 244 T HA 0.471 4.709 4.350 -0.186 0.000 0.297 244 T C -2.962 171.183 174.700 -0.926 0.000 1.108 244 T CA -2.510 59.290 62.100 -0.500 0.000 1.004 244 T CB 1.928 70.604 68.868 -0.321 0.000 1.159 244 T HN -0.306 nan 8.240 nan 0.000 0.499 245 P HA 0.124 nan 4.420 nan 0.000 0.266 245 P C 1.357 178.376 177.300 -0.469 0.000 1.195 245 P CA -0.422 62.048 63.100 -1.050 0.000 0.768 245 P CB 0.446 31.620 31.700 -0.876 0.000 0.838 246 V N -0.073 119.677 119.914 -0.274 0.000 3.306 246 V HA 0.289 4.298 4.120 -0.186 0.000 0.264 246 V C 0.162 176.315 176.094 0.099 0.000 1.149 246 V CA 0.923 63.201 62.300 -0.038 0.000 1.143 246 V CB -0.991 30.904 31.823 0.120 0.000 0.767 246 V HN 0.314 nan 8.190 nan 0.000 0.476 247 F N 1.338 121.119 119.950 -0.283 0.000 2.622 247 F HA 0.691 5.088 4.527 -0.218 0.000 0.318 247 F C -0.662 174.945 175.800 -0.321 0.000 1.135 247 F CA -1.237 56.578 58.000 -0.307 0.000 1.015 247 F CB 1.689 40.429 39.000 -0.433 0.000 1.275 247 F HN 0.337 nan 8.300 nan 0.000 0.457 248 K N 1.368 121.463 120.400 -0.509 0.000 2.571 248 K HA 0.570 4.779 4.320 -0.186 0.000 0.289 248 K C -1.220 175.120 176.600 -0.433 0.000 1.028 248 K CA -1.101 54.955 56.287 -0.384 0.000 0.895 248 K CB 1.248 33.575 32.500 -0.288 0.000 1.534 248 K HN 0.373 nan 8.250 nan 0.000 0.421 249 T N 1.341 115.742 114.554 -0.254 0.000 2.903 249 T HA -0.025 4.214 4.350 -0.186 0.000 0.299 249 T C 0.079 174.620 174.700 -0.265 0.000 1.041 249 T CA 0.585 62.557 62.100 -0.213 0.000 1.138 249 T CB 0.249 69.084 68.868 -0.054 0.000 1.040 249 T HN 0.533 nan 8.240 nan 0.000 0.524 253 N N 1.489 120.191 118.700 0.004 0.000 2.336 253 N HA 0.069 4.697 4.740 -0.186 0.000 0.189 253 N C -0.441 175.107 175.510 0.063 0.000 1.113 253 N CA 0.198 53.263 53.050 0.024 0.000 0.858 253 N CB -0.097 38.364 38.487 -0.043 0.000 0.970 253 N HN 0.210 nan 8.380 nan 0.000 0.471 254 H N 0.184 119.098 119.070 -0.260 0.000 2.756 254 H HA -0.127 4.316 4.556 -0.188 0.000 0.315 254 H C -0.687 174.273 175.328 -0.614 0.000 1.210 254 H CA 0.369 56.180 56.048 -0.394 0.000 1.150 254 H CB -1.152 28.609 29.762 -0.002 0.000 1.463 254 H HN 0.401 nan 8.280 nan 0.000 0.427 255 Q N 0.672 120.031 119.800 -0.735 0.000 2.309 255 Q HA 0.339 4.567 4.340 -0.186 0.000 0.270 255 Q C -0.790 174.879 176.000 -0.553 0.000 1.023 255 Q CA -0.443 55.090 55.803 -0.451 0.000 0.758 255 Q CB 1.602 30.241 28.738 -0.166 0.000 1.247 255 Q HN 0.278 nan 8.270 nan 0.000 0.455 256 Y N -0.676 119.623 120.300 -0.002 0.000 2.350 256 Y HA 0.487 4.930 4.550 -0.178 0.000 0.338 256 Y C 1.085 176.999 175.900 0.023 0.000 0.961 256 Y CA -0.714 57.374 58.100 -0.019 0.000 1.100 256 Y CB 2.105 40.543 38.460 -0.036 0.000 1.179 256 Y HN 0.812 nan 8.280 nan 0.000 0.454 257 G N 3.517 112.420 108.800 0.171 0.000 2.324 257 G HA2 -0.190 3.659 3.960 -0.186 0.000 0.292 257 G HA3 -0.190 3.659 3.960 -0.186 0.000 0.292 257 G C -2.800 172.271 174.900 0.286 0.000 1.079 257 G CA -0.987 44.251 45.100 0.229 0.000 1.026 257 G HN 0.382 nan 8.290 nan 0.000 0.506 258 P HA 0.540 nan 4.420 nan 0.000 0.276 258 P C 0.740 178.093 177.300 0.087 0.000 1.230 258 P CA 1.068 64.265 63.100 0.161 0.000 0.776 258 P CB 1.659 33.287 31.700 -0.121 0.000 0.888 259 G N 0.987 109.810 108.800 0.039 0.000 2.348 259 G HA2 0.191 4.039 3.960 -0.186 0.000 0.296 259 G HA3 0.191 4.039 3.960 -0.186 0.000 0.296 259 G C -1.100 173.625 174.900 -0.292 0.000 1.258 259 G CA -0.671 44.303 45.100 -0.209 0.000 0.868 259 G HN 0.679 nan 8.290 nan 0.000 0.488 260 H N 0.776 119.696 119.070 -0.251 0.000 2.252 260 H HA -0.189 4.254 4.556 -0.189 0.000 0.314 260 H C 0.745 175.981 175.328 -0.153 0.000 0.918 260 H CA 0.524 56.503 56.048 -0.116 0.000 1.042 260 H CB -0.837 28.980 29.762 0.091 0.000 1.604 260 H HN 0.679 nan 8.280 nan 0.000 0.331 261 N N 1.669 120.362 118.700 -0.012 0.000 2.463 261 N HA 0.324 4.953 4.740 -0.186 0.000 0.270 261 N C -0.434 174.976 175.510 -0.168 0.000 1.205 261 N CA -0.170 52.785 53.050 -0.158 0.000 0.974 261 N CB 2.223 40.446 38.487 -0.441 0.000 1.197 261 N HN 0.257 nan 8.380 nan 0.000 0.504 262 S N -0.898 114.644 115.700 -0.263 0.000 2.811 262 S HA 0.770 5.128 4.470 -0.186 0.000 0.311 262 S C -1.798 172.520 174.600 -0.471 0.000 1.152 262 S CA -0.682 57.374 58.200 -0.239 0.000 0.864 262 S CB 0.558 63.777 63.200 0.030 0.000 1.226 262 S HN 0.442 nan 8.310 nan 0.000 0.541 263 F N 0.520 120.571 119.950 0.169 0.000 2.556 263 F HA 0.687 5.078 4.527 -0.227 0.000 0.314 263 F C 0.592 176.533 175.800 0.235 0.000 1.106 263 F CA -0.373 57.738 58.000 0.184 0.000 0.911 263 F CB 2.157 41.277 39.000 0.200 0.000 1.190 263 F HN 0.585 nan 8.300 nan 0.000 0.448 264 T N 0.901 115.715 114.554 0.432 0.000 2.618 264 T HA 0.752 4.991 4.350 -0.186 0.000 0.286 264 T C -1.857 173.059 174.700 0.360 0.000 1.027 264 T CA -0.523 61.813 62.100 0.393 0.000 1.063 264 T CB 1.598 70.708 68.868 0.404 0.000 1.440 264 T HN 0.512 nan 8.240 nan 0.000 0.505 265 V N 1.708 121.836 119.914 0.357 0.000 2.914 265 V HA 0.784 4.792 4.120 -0.186 0.000 0.314 265 V C 0.203 176.499 176.094 0.337 0.000 1.084 265 V CA -0.069 62.412 62.300 0.301 0.000 0.963 265 V CB 2.056 34.014 31.823 0.225 0.000 1.025 265 V HN 1.212 nan 8.190 nan 0.000 0.432 266 S N 3.440 119.303 115.700 0.272 0.000 2.587 266 S HA 0.164 4.523 4.470 -0.186 0.000 0.260 266 S C 0.812 175.571 174.600 0.266 0.000 1.353 266 S CA 0.428 58.778 58.200 0.250 0.000 0.995 266 S CB 0.576 63.928 63.200 0.253 0.000 0.912 266 S HN 0.836 nan 8.310 nan 0.000 0.568 267 E N 0.951 121.293 120.200 0.236 0.000 2.153 267 E HA -0.108 4.131 4.350 -0.186 0.000 0.194 267 E C 1.292 177.961 176.600 0.115 0.000 0.988 267 E CA 1.596 58.130 56.400 0.224 0.000 0.811 267 E CB -0.308 29.486 29.700 0.156 0.000 0.746 267 E HN 0.889 nan 8.360 nan 0.000 0.466 268 D N -1.521 118.931 120.400 0.087 0.000 2.339 268 D HA 0.097 4.625 4.640 -0.186 0.000 0.217 268 D C 1.228 177.535 176.300 0.011 0.000 1.050 268 D CA 0.626 54.647 54.000 0.036 0.000 0.856 268 D CB -0.044 40.771 40.800 0.024 0.000 0.922 268 D HN 0.169 nan 8.370 nan 0.000 0.518 269 G N 0.710 109.532 108.800 0.037 0.000 2.168 269 G HA2 -0.400 3.448 3.960 -0.186 0.000 0.263 269 G HA3 -0.400 3.448 3.960 -0.186 0.000 0.263 269 G C 1.113 175.996 174.900 -0.029 0.000 0.977 269 G CA 0.632 45.746 45.100 0.023 0.000 0.659 269 G HN 0.451 nan 8.290 nan 0.000 0.533 270 K N -0.550 119.773 120.400 -0.128 0.000 2.186 270 K HA 0.072 4.280 4.320 -0.186 0.000 0.202 270 K C 0.479 176.836 176.600 -0.405 0.000 1.052 270 K CA 0.665 56.753 56.287 -0.332 0.000 0.965 270 K CB 0.103 32.260 32.500 -0.572 0.000 0.746 270 K HN 0.588 nan 8.250 nan 0.000 0.457 271 H N 0.661 119.806 119.070 0.125 0.000 2.572 271 H HA 0.221 4.667 4.556 -0.183 0.000 0.359 271 H C -0.737 174.714 175.328 0.205 0.000 1.134 271 H CA -0.802 55.346 56.048 0.167 0.000 1.187 271 H CB 1.373 31.218 29.762 0.139 0.000 1.597 271 H HN 0.003 nan 8.280 nan 0.000 0.524 272 D N 1.742 122.383 120.400 0.401 0.000 2.341 272 D HA 0.220 4.749 4.640 -0.186 0.000 0.245 272 D C -0.034 176.455 176.300 0.315 0.000 1.106 272 D CA -0.142 54.079 54.000 0.368 0.000 0.905 272 D CB 2.159 43.230 40.800 0.452 0.000 1.202 272 D HN 0.067 nan 8.370 nan 0.000 0.426 273 V N 2.911 123.018 119.914 0.321 0.000 2.531 273 V HA 0.295 4.303 4.120 -0.186 0.000 0.301 273 V C 0.144 176.418 176.094 0.300 0.000 1.034 273 V CA -0.871 61.582 62.300 0.256 0.000 0.865 273 V CB 2.223 34.171 31.823 0.208 0.000 0.995 273 V HN 0.439 nan 8.190 nan 0.000 0.424 274 I N 5.363 126.060 120.570 0.211 0.000 2.342 274 I HA 0.538 4.596 4.170 -0.186 0.000 0.291 274 I C -0.855 175.302 176.117 0.067 0.000 1.010 274 I CA -0.208 61.129 61.300 0.063 0.000 1.308 274 I CB 1.224 39.117 38.000 -0.179 0.000 1.400 274 I HN 0.398 nan 8.210 nan 0.000 0.488 275 V N 8.835 128.748 119.914 -0.002 0.000 2.409 275 V HA 0.505 4.514 4.120 -0.186 0.000 0.291 275 V C -0.860 175.255 176.094 0.034 0.000 1.020 275 V CA -0.452 61.862 62.300 0.023 0.000 0.848 275 V CB 1.099 32.958 31.823 0.060 0.000 0.990 275 V HN 0.745 nan 8.190 nan 0.000 0.430 276 Y N 2.148 122.419 120.300 -0.048 0.000 2.670 276 Y HA 0.714 5.170 4.550 -0.158 0.000 0.334 276 Y C -0.609 175.326 175.900 0.057 0.000 1.185 276 Y CA -1.317 56.742 58.100 -0.068 0.000 1.053 276 Y CB 1.419 39.813 38.460 -0.109 0.000 1.298 276 Y HN 0.746 nan 8.280 nan 0.000 0.459 277 H N 1.315 120.492 119.070 0.179 0.000 2.616 277 H HA 0.995 5.444 4.556 -0.178 0.000 0.353 277 H C -1.435 174.042 175.328 0.249 0.000 1.170 277 H CA -0.798 55.309 56.048 0.099 0.000 1.212 277 H CB 2.019 31.830 29.762 0.082 0.000 1.653 277 H HN 1.154 nan 8.280 nan 0.000 0.537 278 A N 2.322 125.356 122.820 0.356 0.000 2.601 278 A HA 0.490 4.698 4.320 -0.186 0.000 0.291 278 A C -0.948 176.680 177.584 0.074 0.000 1.075 278 A CA -1.025 51.187 52.037 0.291 0.000 0.671 278 A CB 1.755 20.943 19.000 0.314 0.000 1.277 278 A HN 0.771 nan 8.150 nan 0.000 0.417 279 R N 0.166 120.677 120.500 0.020 0.000 2.674 279 R HA 0.407 4.636 4.340 -0.186 0.000 0.266 279 R C -0.107 176.223 176.300 0.051 0.000 1.016 279 R CA -0.426 55.585 56.100 -0.148 0.000 1.062 279 R CB 0.729 30.828 30.300 -0.335 0.000 1.142 279 R HN 0.808 nan 8.270 nan 0.000 0.517 280 N N 0.278 118.999 118.700 0.035 0.000 2.234 280 N HA 0.010 4.639 4.740 -0.186 0.000 0.227 280 N C -1.041 174.751 175.510 0.470 0.000 1.151 280 N CA -0.248 52.968 53.050 0.277 0.000 0.865 280 N CB 0.226 38.867 38.487 0.257 0.000 1.066 280 N HN 0.504 nan 8.380 nan 0.000 0.515 281 Y N -4.679 115.816 120.300 0.325 0.000 2.588 281 Y HA 0.673 5.114 4.550 -0.182 0.000 0.343 281 Y C 0.746 176.490 175.900 -0.259 0.000 1.065 281 Y CA -1.235 56.903 58.100 0.063 0.000 1.038 281 Y CB 1.125 39.614 38.460 0.048 0.000 1.297 281 Y HN -0.206 nan 8.280 nan 0.000 0.467 282 T N -0.536 113.835 114.554 -0.305 0.000 2.990 282 T HA 0.200 4.439 4.350 -0.186 0.000 0.249 282 T C -0.287 174.360 174.700 -0.088 0.000 1.039 282 T CA 0.360 62.204 62.100 -0.427 0.000 1.036 282 T CB -0.131 68.284 68.868 -0.756 0.000 0.994 282 T HN 0.719 nan 8.240 nan 0.000 0.489 283 E N 1.391 121.607 120.200 0.027 0.000 2.014 283 E HA 0.306 4.544 4.350 -0.186 0.000 0.275 283 E C 0.509 177.167 176.600 0.097 0.000 0.997 283 E CA -0.223 56.189 56.400 0.020 0.000 0.804 283 E CB 1.046 30.735 29.700 -0.018 0.000 1.090 283 E HN 0.448 nan 8.360 nan 0.000 0.401 284 I N 2.194 122.833 120.570 0.115 0.000 2.353 284 I HA -0.208 3.850 4.170 -0.186 0.000 0.248 284 I C 0.866 177.041 176.117 0.096 0.000 1.119 284 I CA 0.628 62.031 61.300 0.172 0.000 1.417 284 I CB -0.123 37.955 38.000 0.130 0.000 1.078 284 I HN 0.551 nan 8.210 nan 0.000 0.421 285 K N 0.432 120.868 120.400 0.060 0.000 3.407 285 K HA -0.155 4.054 4.320 -0.186 0.000 0.312 285 K C 0.215 176.849 176.600 0.057 0.000 1.302 285 K CA 0.426 56.737 56.287 0.040 0.000 0.931 285 K CB -1.869 30.640 32.500 0.014 0.000 1.257 285 K HN 0.629 nan 8.250 nan 0.000 0.454 286 G N 0.147 108.995 108.800 0.081 0.000 2.600 286 G HA2 0.308 4.157 3.960 -0.186 0.000 0.293 286 G HA3 0.308 4.157 3.960 -0.186 0.000 0.293 286 G C -1.916 173.059 174.900 0.125 0.000 1.408 286 G CA -0.609 44.553 45.100 0.103 0.000 0.782 286 G HN 0.022 nan 8.290 nan 0.000 0.482 287 D N 0.433 120.934 120.400 0.168 0.000 2.451 287 D HA 0.179 4.708 4.640 -0.186 0.000 0.254 287 D C -1.024 175.364 176.300 0.145 0.000 1.204 287 D CA -1.433 52.679 54.000 0.186 0.000 0.896 287 D CB 1.632 42.609 40.800 0.294 0.000 1.136 287 D HN -0.068 nan 8.370 nan 0.000 0.499 288 P HA -0.158 nan 4.420 nan 0.000 0.217 288 P C 1.517 178.817 177.300 -0.001 0.000 1.148 288 P CA 0.351 63.478 63.100 0.044 0.000 0.828 288 P CB 0.156 31.869 31.700 0.022 0.000 0.783 289 L N -1.849 119.340 121.223 -0.056 0.000 2.187 289 L HA -0.142 4.087 4.340 -0.186 0.000 0.213 289 L C 1.329 178.072 176.870 -0.212 0.000 1.100 289 L CA 1.929 56.653 54.840 -0.194 0.000 0.765 289 L CB -1.106 40.721 42.059 -0.387 0.000 0.904 289 L HN 0.001 nan 8.230 nan 0.000 0.437 290 Y N -1.764 118.654 120.300 0.197 0.000 2.507 290 Y HA 0.287 4.727 4.550 -0.184 0.000 0.254 290 Y C 0.547 176.493 175.900 0.076 0.000 1.171 290 Y CA -1.258 56.925 58.100 0.138 0.000 1.238 290 Y CB -0.260 38.284 38.460 0.140 0.000 1.148 290 Y HN 0.104 nan 8.280 nan 0.000 0.525 291 D N 2.987 123.478 120.400 0.152 0.000 2.316 291 D HA 0.085 4.613 4.640 -0.186 0.000 0.245 291 D C -1.973 174.353 176.300 0.044 0.000 1.171 291 D CA -1.606 52.462 54.000 0.114 0.000 0.856 291 D CB 1.953 42.821 40.800 0.114 0.000 1.090 291 D HN 0.093 nan 8.370 nan 0.000 0.476 292 P HA 0.094 nan 4.420 nan 0.000 0.257 292 P C 0.037 177.311 177.300 -0.043 0.000 1.281 292 P CA -0.075 63.020 63.100 -0.007 0.000 0.826 292 P CB 0.406 32.118 31.700 0.021 0.000 1.237 293 N N 0.762 119.414 118.700 -0.081 0.000 2.327 293 N HA 0.096 4.724 4.740 -0.186 0.000 0.231 293 N C 0.222 175.325 175.510 -0.678 0.000 1.130 293 N CA -0.063 52.837 53.050 -0.251 0.000 0.845 293 N CB 0.008 38.485 38.487 -0.017 0.000 1.073 293 N HN 0.209 nan 8.380 nan 0.000 0.496 294 R N 1.039 121.269 120.500 -0.450 0.000 2.316 294 R HA 0.140 4.368 4.340 -0.186 0.000 0.314 294 R C -0.256 175.836 176.300 -0.347 0.000 1.069 294 R CA 0.023 55.862 56.100 -0.434 0.000 0.959 294 R CB 0.397 30.411 30.300 -0.476 0.000 0.987 294 R HN 0.166 nan 8.270 nan 0.000 0.446 295 H N 0.849 119.921 119.070 0.003 0.000 2.499 295 H HA 0.209 4.652 4.556 -0.188 0.000 0.340 295 H C -0.029 175.306 175.328 0.011 0.000 1.148 295 H CA -0.706 55.347 56.048 0.008 0.000 1.215 295 H CB 1.785 31.542 29.762 -0.008 0.000 1.529 295 H HN 0.400 nan 8.280 nan 0.000 0.510 296 T N 4.234 118.866 114.554 0.129 0.000 2.794 296 T HA 0.407 4.646 4.350 -0.186 0.000 0.296 296 T C 0.548 175.177 174.700 -0.118 0.000 0.949 296 T CA -0.498 61.618 62.100 0.027 0.000 1.101 296 T CB 0.357 69.276 68.868 0.084 0.000 0.905 296 T HN 0.369 nan 8.240 nan 0.000 0.516 297 R N 1.319 121.630 120.500 -0.316 0.000 2.837 297 R HA 0.839 5.068 4.340 -0.186 0.000 0.271 297 R C -1.331 174.711 176.300 -0.430 0.000 0.993 297 R CA -1.175 54.666 56.100 -0.432 0.000 0.931 297 R CB 2.112 32.028 30.300 -0.639 0.000 1.206 297 R HN 0.619 nan 8.270 nan 0.000 0.474 298 A N 1.590 124.298 122.820 -0.187 0.000 2.486 298 A HA 0.563 4.772 4.320 -0.186 0.000 0.300 298 A C -1.379 176.248 177.584 0.071 0.000 1.048 298 A CA -0.676 51.343 52.037 -0.031 0.000 0.696 298 A CB 2.049 21.026 19.000 -0.039 0.000 1.278 298 A HN 0.670 nan 8.150 nan 0.000 0.405 299 Q N 1.300 121.182 119.800 0.136 0.000 2.418 299 Q HA 0.452 4.681 4.340 -0.186 0.000 0.282 299 Q C -0.946 175.107 176.000 0.089 0.000 1.044 299 Q CA -0.998 54.877 55.803 0.118 0.000 0.813 299 Q CB 2.212 31.055 28.738 0.176 0.000 1.428 299 Q HN 0.659 nan 8.270 nan 0.000 0.402 300 I N 2.035 122.633 120.570 0.047 0.000 2.634 300 I HA 0.151 4.209 4.170 -0.186 0.000 0.284 300 I C 0.206 176.323 176.117 -0.000 0.000 1.124 300 I CA 0.221 61.537 61.300 0.027 0.000 1.417 300 I CB 0.148 38.107 38.000 -0.069 0.000 1.396 300 I HN 0.537 nan 8.210 nan 0.000 0.571 301 I N 6.496 127.063 120.570 -0.005 0.000 2.365 301 I HA 0.191 4.249 4.170 -0.186 0.000 0.291 301 I C 0.423 176.335 176.117 -0.342 0.000 1.004 301 I CA -0.424 60.754 61.300 -0.203 0.000 1.311 301 I CB 0.620 38.465 38.000 -0.258 0.000 1.401 301 I HN 0.493 nan 8.210 nan 0.000 0.491 302 N N 4.812 123.237 118.700 -0.459 0.000 2.492 302 N HA 0.374 5.003 4.740 -0.186 0.000 0.289 302 N C -1.455 173.653 175.510 -0.669 0.000 1.133 302 N CA -0.416 52.413 53.050 -0.369 0.000 0.961 302 N CB 1.575 39.940 38.487 -0.204 0.000 1.186 302 N HN 0.408 nan 8.380 nan 0.000 0.493 303 W N 0.817 122.043 121.300 -0.123 0.000 2.587 303 W HA 0.435 5.085 4.660 -0.016 0.000 0.324 303 W C 0.642 177.098 176.519 -0.104 0.000 1.040 303 W CA -0.740 56.524 57.345 -0.136 0.000 1.222 303 W CB 1.262 30.670 29.460 -0.086 0.000 1.381 303 W HN 0.124 nan 8.180 nan 0.000 0.483 304 R N 0.979 121.534 120.500 0.091 0.000 2.546 304 R HA 0.118 4.347 4.340 -0.186 0.000 0.266 304 R C 1.272 177.624 176.300 0.086 0.000 1.086 304 R CA -0.689 55.438 56.100 0.044 0.000 1.160 304 R CB 0.787 31.079 30.300 -0.013 0.000 1.138 304 R HN 0.509 nan 8.270 nan 0.000 0.567 305 E N 1.265 121.493 120.200 0.047 0.000 2.160 305 E HA -0.210 4.029 4.350 -0.186 0.000 0.195 305 E C 0.841 177.468 176.600 0.044 0.000 0.991 305 E CA 1.943 58.368 56.400 0.041 0.000 0.810 305 E CB -0.056 29.657 29.700 0.022 0.000 0.742 305 E HN 0.620 nan 8.360 nan 0.000 0.466 306 D N -1.418 119.010 120.400 0.047 0.000 2.349 306 D HA 0.055 4.584 4.640 -0.186 0.000 0.224 306 D C 1.293 177.645 176.300 0.086 0.000 1.029 306 D CA 0.796 54.827 54.000 0.052 0.000 0.879 306 D CB -0.106 40.719 40.800 0.041 0.000 0.906 306 D HN 0.303 nan 8.370 nan 0.000 0.528 307 G N -0.064 108.810 108.800 0.123 0.000 2.176 307 G HA2 -0.261 3.588 3.960 -0.186 0.000 0.253 307 G HA3 -0.261 3.588 3.960 -0.186 0.000 0.253 307 G C 0.463 175.582 174.900 0.365 0.000 0.979 307 G CA 0.498 45.708 45.100 0.183 0.000 0.641 307 G HN 0.807 nan 8.290 nan 0.000 0.530 308 T N -0.223 114.481 114.554 0.250 0.000 2.913 308 T HA 0.687 4.926 4.350 -0.186 0.000 0.287 308 T C -2.394 172.192 174.700 -0.190 0.000 1.008 308 T CA -1.487 60.676 62.100 0.105 0.000 1.067 308 T CB 2.802 71.690 68.868 0.033 0.000 0.996 308 T HN 0.174 nan 8.240 nan 0.000 0.513 309 P HA 0.329 nan 4.420 nan 0.000 0.284 309 P C -1.149 175.462 177.300 -1.149 0.000 1.253 309 P CA -0.229 61.996 63.100 -1.457 0.000 0.800 309 P CB 0.863 31.394 31.700 -1.948 0.000 0.961 310 D N 2.439 122.230 120.400 -1.015 0.000 2.460 310 D HA 0.225 4.753 4.640 -0.186 0.000 0.232 310 D C 0.095 176.000 176.300 -0.658 0.000 1.079 310 D CA -0.645 52.957 54.000 -0.664 0.000 0.864 310 D CB 0.084 40.661 40.800 -0.371 0.000 1.048 310 D HN 0.059 nan 8.370 nan 0.000 0.523 311 F N 2.256 122.040 119.950 -0.275 0.000 2.710 311 F HA 0.238 4.626 4.527 -0.232 0.000 0.298 311 F C 2.113 177.885 175.800 -0.047 0.000 1.137 311 F CA 0.565 58.410 58.000 -0.260 0.000 1.444 311 F CB -0.440 38.317 39.000 -0.404 0.000 1.111 311 F HN 0.593 nan 8.300 nan 0.000 0.580 312 G N 0.469 109.331 108.800 0.103 0.000 2.528 312 G HA2 -0.186 3.663 3.960 -0.186 0.000 0.262 312 G HA3 -0.186 3.663 3.960 -0.186 0.000 0.262 312 G C -0.380 174.622 174.900 0.171 0.000 1.200 312 G CA 0.021 45.177 45.100 0.094 0.000 0.951 312 G HN 0.777 nan 8.290 nan 0.000 0.566 313 V N -2.693 117.272 119.914 0.084 0.000 3.001 313 V HA 0.844 4.852 4.120 -0.186 0.000 0.314 313 V C -2.515 173.503 176.094 -0.126 0.000 1.099 313 V CA -1.772 60.430 62.300 -0.163 0.000 0.989 313 V CB 2.103 33.820 31.823 -0.177 0.000 1.040 313 V HN 0.878 nan 8.190 nan 0.000 0.434 314 P HA 0.251 nan 4.420 nan 0.000 0.267 314 P C -0.391 176.906 177.300 -0.005 0.000 1.209 314 P CA 0.331 63.358 63.100 -0.123 0.000 0.763 314 P CB 0.278 31.811 31.700 -0.278 0.000 0.816 315 E N 1.119 121.388 120.200 0.115 0.000 2.349 315 E HA 0.218 4.457 4.350 -0.186 0.000 0.262 315 E C -0.029 176.597 176.600 0.044 0.000 1.088 315 E CA -0.968 55.470 56.400 0.064 0.000 0.899 315 E CB 0.612 30.361 29.700 0.082 0.000 1.044 315 E HN 0.191 nan 8.360 nan 0.000 0.420 316 V N 2.422 122.347 119.914 0.017 0.000 2.872 316 V HA -0.081 3.927 4.120 -0.186 0.000 0.307 316 V C 0.269 176.372 176.094 0.015 0.000 1.072 316 V CA -0.062 62.244 62.300 0.009 0.000 1.148 316 V CB 0.286 32.105 31.823 -0.006 0.000 0.954 316 V HN 0.623 nan 8.190 nan 0.000 0.490 317 D N 2.481 122.890 120.400 0.015 0.000 2.525 317 D HA 0.024 4.553 4.640 -0.186 0.000 0.235 317 D C 0.919 177.215 176.300 -0.008 0.000 1.137 317 D CA 0.458 54.462 54.000 0.007 0.000 0.868 317 D CB 0.964 41.771 40.800 0.011 0.000 1.180 317 D HN 0.617 nan 8.370 nan 0.000 0.465 318 S N 0.973 116.665 115.700 -0.014 0.000 2.575 318 S HA 0.114 4.473 4.470 -0.186 0.000 0.215 318 S C 0.503 175.089 174.600 -0.025 0.000 0.966 318 S CA -0.335 57.854 58.200 -0.019 0.000 0.911 318 S CB -0.088 63.101 63.200 -0.020 0.000 0.780 318 S HN 0.434 nan 8.310 nan 0.000 0.514 319 L N 0.000 121.206 121.223 -0.028 0.000 2.949 319 L HA 0.000 4.229 4.340 -0.186 0.000 0.249 319 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 319 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502