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 2abe_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE 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 0.000 175.301 175.328 -0.045 0.000 0.993 4 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 4 H CB 0.000 29.666 29.762 -0.161 0.000 1.292 5 W N 2.369 123.707 121.300 0.063 0.000 2.187 5 W HA 0.522 5.191 4.660 0.016 0.000 0.348 5 W C -0.340 176.151 176.519 -0.047 0.000 1.282 5 W CA 0.448 57.791 57.345 -0.002 0.000 1.271 5 W CB -0.074 29.206 29.460 -0.300 0.000 1.170 5 W HN 0.795 nan 8.180 nan 0.000 0.583 6 G N 1.462 110.397 108.800 0.226 0.000 2.664 6 G HA2 0.421 4.368 3.960 -0.021 0.000 0.303 6 G HA3 0.421 4.368 3.960 -0.021 0.000 0.303 6 G C -1.851 173.007 174.900 -0.070 0.000 1.243 6 G CA -0.767 44.249 45.100 -0.140 0.000 0.826 6 G HN 0.461 nan 8.290 nan 0.000 0.498 7 Y N 0.643 120.923 120.300 -0.034 0.000 2.682 7 Y HA 0.450 4.980 4.550 -0.034 0.000 0.251 7 Y C 1.506 177.354 175.900 -0.086 0.000 1.172 7 Y CA -0.155 57.931 58.100 -0.024 0.000 1.186 7 Y CB 1.014 39.440 38.460 -0.057 0.000 1.216 7 Y HN 0.660 nan 8.280 nan 0.000 0.540 8 G N 0.007 108.819 108.800 0.019 0.000 2.543 8 G HA2 0.163 4.110 3.960 -0.021 0.000 0.290 8 G HA3 0.163 4.110 3.960 -0.021 0.000 0.290 8 G C 0.835 175.739 174.900 0.008 0.000 1.310 8 G CA -0.330 44.783 45.100 0.023 0.000 1.025 8 G HN 0.081 nan 8.290 nan 0.000 0.502 9 K N -0.981 119.407 120.400 -0.020 0.000 2.148 9 K HA -0.060 4.248 4.320 -0.021 0.000 0.204 9 K C 1.826 178.287 176.600 -0.231 0.000 1.050 9 K CA 1.648 57.855 56.287 -0.133 0.000 0.942 9 K CB -0.362 31.995 32.500 -0.239 0.000 0.724 9 K HN 0.608 nan 8.250 nan 0.000 0.446 10 H N -1.012 118.015 119.070 -0.071 0.000 2.575 10 H HA 0.193 4.735 4.556 -0.024 0.000 0.267 10 H C 0.116 175.132 175.328 -0.520 0.000 0.966 10 H CA 0.744 56.611 56.048 -0.301 0.000 1.165 10 H CB 0.238 29.895 29.762 -0.175 0.000 1.433 10 H HN 0.399 nan 8.280 nan 0.000 0.544 11 N N -0.613 118.015 118.700 -0.120 0.000 2.167 11 N HA 0.099 4.826 4.740 -0.021 0.000 0.234 11 N C 0.712 176.356 175.510 0.224 0.000 1.312 11 N CA 0.178 53.243 53.050 0.025 0.000 0.861 11 N CB -0.106 38.420 38.487 0.066 0.000 1.217 11 N HN 0.145 nan 8.380 nan 0.000 0.504 12 G N 1.416 110.306 108.800 0.150 0.000 2.683 12 G HA2 0.247 4.194 3.960 -0.021 0.000 0.260 12 G HA3 0.247 4.194 3.960 -0.021 0.000 0.260 12 G C -1.440 173.128 174.900 -0.554 0.000 1.238 12 G CA -0.949 44.118 45.100 -0.054 0.000 0.934 12 G HN -0.050 nan 8.290 nan 0.000 0.534 13 P HA -0.165 nan 4.420 nan 0.000 0.217 13 P C 1.595 178.360 177.300 -0.893 0.000 1.148 13 P CA 1.360 63.334 63.100 -1.877 0.000 0.834 13 P CB 0.239 31.220 31.700 -1.199 0.000 0.783 14 E N -1.073 118.825 120.200 -0.503 0.000 2.418 14 E HA -0.194 4.143 4.350 -0.021 0.000 0.197 14 E C 1.099 177.566 176.600 -0.220 0.000 1.026 14 E CA 1.030 57.242 56.400 -0.314 0.000 0.862 14 E CB -0.373 29.126 29.700 -0.334 0.000 0.799 14 E HN 0.428 nan 8.360 nan 0.000 0.518 15 H N -1.884 117.137 119.070 -0.082 0.000 2.654 15 H HA 0.015 4.558 4.556 -0.021 0.000 0.264 15 H C 1.142 176.528 175.328 0.097 0.000 0.954 15 H CA 0.087 56.143 56.048 0.014 0.000 1.199 15 H CB -0.022 29.767 29.762 0.045 0.000 1.446 15 H HN 0.218 nan 8.280 nan 0.000 0.516 16 W N 2.014 123.387 121.300 0.121 0.000 2.331 16 W HA -0.171 4.477 4.660 -0.020 0.000 0.291 16 W C 2.451 179.035 176.519 0.108 0.000 1.214 16 W CA 1.475 58.900 57.345 0.134 0.000 1.228 16 W CB -1.301 28.201 29.460 0.071 0.000 1.135 16 W HN 0.577 nan 8.180 nan 0.000 0.537 17 H N -0.629 118.614 119.070 0.287 0.000 2.422 17 H HA -0.087 4.457 4.556 -0.021 0.000 0.298 17 H C 1.867 177.255 175.328 0.100 0.000 1.098 17 H CA 1.993 58.142 56.048 0.167 0.000 1.315 17 H CB -0.768 29.045 29.762 0.085 0.000 1.382 17 H HN 0.043 nan 8.280 nan 0.000 0.523 18 K N 0.076 120.159 120.400 -0.528 0.000 2.057 18 K HA -0.128 4.179 4.320 -0.021 0.000 0.207 18 K C 1.383 177.859 176.600 -0.207 0.000 1.049 18 K CA 1.632 57.721 56.287 -0.329 0.000 0.931 18 K CB 0.079 32.392 32.500 -0.312 0.000 0.714 18 K HN 0.462 nan 8.250 nan 0.000 0.440 19 D N -0.819 119.426 120.400 -0.259 0.000 2.301 19 D HA 0.019 4.646 4.640 -0.021 0.000 0.206 19 D C -0.248 175.527 176.300 -0.875 0.000 0.979 19 D CA 0.747 54.394 54.000 -0.588 0.000 0.874 19 D CB 0.432 40.760 40.800 -0.786 0.000 0.968 19 D HN 0.033 nan 8.370 nan 0.000 0.510 20 F N 0.101 120.035 119.950 -0.028 0.000 2.564 20 F HA 0.310 4.823 4.527 -0.024 0.000 0.368 20 F C -1.864 173.955 175.800 0.032 0.000 1.127 20 F CA -2.106 55.876 58.000 -0.030 0.000 1.170 20 F CB 1.870 40.810 39.000 -0.100 0.000 1.397 20 F HN -0.256 nan 8.300 nan 0.000 0.493 21 P HA -0.225 nan 4.420 nan 0.000 0.217 21 P C 1.999 179.377 177.300 0.129 0.000 1.148 21 P CA 1.113 64.287 63.100 0.123 0.000 0.828 21 P CB 0.329 32.069 31.700 0.067 0.000 0.783 22 I N -0.418 120.228 120.570 0.127 0.000 2.800 22 I HA -0.186 3.971 4.170 -0.021 0.000 0.266 22 I C 1.857 178.040 176.117 0.110 0.000 1.249 22 I CA 0.640 61.999 61.300 0.099 0.000 1.458 22 I CB -0.929 37.120 38.000 0.081 0.000 1.093 22 I HN -0.149 nan 8.210 nan 0.000 0.466 23 A N -0.184 122.731 122.820 0.159 0.000 2.076 23 A HA -0.201 4.106 4.320 -0.021 0.000 0.220 23 A C 2.049 179.701 177.584 0.113 0.000 1.160 23 A CA 1.522 53.662 52.037 0.171 0.000 0.653 23 A CB -0.486 18.679 19.000 0.275 0.000 0.801 23 A HN 0.522 nan 8.150 nan 0.000 0.455 24 K N -0.181 120.273 120.400 0.089 0.000 2.498 24 K HA 0.238 4.545 4.320 -0.021 0.000 0.207 24 K C 0.948 177.571 176.600 0.039 0.000 1.033 24 K CA 0.087 56.398 56.287 0.040 0.000 1.138 24 K CB 0.595 33.100 32.500 0.008 0.000 0.860 24 K HN 0.382 nan 8.250 nan 0.000 0.490 25 G N 1.076 109.909 108.800 0.055 0.000 2.583 25 G HA2 -0.062 3.886 3.960 -0.021 0.000 0.275 25 G HA3 -0.062 3.886 3.960 -0.021 0.000 0.275 25 G C 0.584 175.512 174.900 0.047 0.000 1.342 25 G CA -0.265 44.866 45.100 0.051 0.000 1.030 25 G HN 0.108 nan 8.290 nan 0.000 0.520 26 E N -0.582 119.648 120.200 0.050 0.000 2.400 26 E HA -0.008 4.329 4.350 -0.021 0.000 0.195 26 E C 1.309 177.954 176.600 0.074 0.000 1.012 26 E CA 0.316 56.747 56.400 0.051 0.000 0.875 26 E CB 0.354 30.081 29.700 0.045 0.000 0.859 26 E HN 0.648 nan 8.360 nan 0.000 0.498 27 R N 0.843 121.398 120.500 0.091 0.000 2.782 27 R HA 0.286 4.613 4.340 -0.021 0.000 0.293 27 R C -0.112 176.284 176.300 0.160 0.000 1.333 27 R CA -0.396 55.785 56.100 0.135 0.000 1.479 27 R CB 0.401 30.781 30.300 0.134 0.000 1.306 27 R HN -0.224 nan 8.270 nan 0.000 0.654 28 Q N 0.929 120.810 119.800 0.134 0.000 2.259 28 Q HA 0.399 4.726 4.340 -0.021 0.000 0.246 28 Q C -0.449 175.641 176.000 0.150 0.000 0.920 28 Q CA -0.177 55.706 55.803 0.133 0.000 0.895 28 Q CB 2.167 30.959 28.738 0.090 0.000 1.220 28 Q HN 0.357 nan 8.270 nan 0.000 0.439 29 S N 2.134 117.919 115.700 0.143 0.000 2.638 29 S HA 0.672 5.129 4.470 -0.021 0.000 0.302 29 S C -2.342 172.234 174.600 -0.041 0.000 1.096 29 S CA -1.128 57.097 58.200 0.043 0.000 0.953 29 S CB 2.075 65.306 63.200 0.051 0.000 1.107 29 S HN 0.458 nan 8.310 nan 0.000 0.503 30 P HA 0.536 nan 4.420 nan 0.000 0.293 30 P C -1.006 176.088 177.300 -0.343 0.000 1.304 30 P CA -0.436 62.305 63.100 -0.598 0.000 0.767 30 P CB 0.655 31.830 31.700 -0.875 0.000 1.247 31 V N -4.370 115.313 119.914 -0.384 0.000 3.159 31 V HA 0.552 4.659 4.120 -0.021 0.000 0.308 31 V C -0.960 175.030 176.094 -0.174 0.000 1.190 31 V CA -1.096 61.054 62.300 -0.249 0.000 1.037 31 V CB 1.462 33.069 31.823 -0.361 0.000 1.060 31 V HN 0.460 nan 8.190 nan 0.000 0.437 32 D N 1.447 121.754 120.400 -0.155 0.000 2.264 32 D HA 0.387 5.014 4.640 -0.021 0.000 0.250 32 D C -0.322 175.863 176.300 -0.192 0.000 1.113 32 D CA -0.383 53.538 54.000 -0.131 0.000 0.871 32 D CB 0.988 41.720 40.800 -0.113 0.000 1.167 32 D HN 0.557 nan 8.370 nan 0.000 0.447 33 I N 4.055 124.490 120.570 -0.225 0.000 2.281 33 I HA 0.108 4.265 4.170 -0.021 0.000 0.293 33 I C 0.220 176.116 176.117 -0.368 0.000 1.085 33 I CA -0.292 60.775 61.300 -0.388 0.000 1.257 33 I CB 0.456 38.063 38.000 -0.654 0.000 1.430 33 I HN 0.495 nan 8.210 nan 0.000 0.489 34 D N 5.613 125.851 120.400 -0.271 0.000 2.365 34 D HA 0.026 4.654 4.640 -0.021 0.000 0.237 34 D C 1.441 177.616 176.300 -0.209 0.000 1.190 34 D CA -0.036 53.853 54.000 -0.185 0.000 0.867 34 D CB 1.262 42.005 40.800 -0.096 0.000 1.050 34 D HN 0.642 nan 8.370 nan 0.000 0.491 35 T N 1.400 115.798 114.554 -0.261 0.000 2.849 35 T HA -0.194 4.143 4.350 -0.021 0.000 0.270 35 T C 1.336 175.911 174.700 -0.210 0.000 1.066 35 T CA 1.026 62.996 62.100 -0.216 0.000 1.130 35 T CB -0.206 68.546 68.868 -0.194 0.000 0.864 35 T HN 0.481 nan 8.240 nan 0.000 0.481 36 H N 0.237 119.310 119.070 0.006 0.000 2.539 36 H HA 0.258 4.801 4.556 -0.021 0.000 0.267 36 H C 1.337 176.664 175.328 -0.001 0.000 0.982 36 H CA 0.851 56.905 56.048 0.010 0.000 1.146 36 H CB 0.244 30.008 29.762 0.002 0.000 1.382 36 H HN 0.450 nan 8.280 nan 0.000 0.577 37 T N -0.543 114.045 114.554 0.057 0.000 2.959 37 T HA 0.284 4.621 4.350 -0.021 0.000 0.254 37 T C 1.056 175.765 174.700 0.014 0.000 1.003 37 T CA 0.050 62.169 62.100 0.030 0.000 0.950 37 T CB 0.505 69.375 68.868 0.004 0.000 1.090 37 T HN 0.304 nan 8.240 nan 0.000 0.503 38 A N 2.030 124.853 122.820 0.004 0.000 2.425 38 A HA 0.525 4.832 4.320 -0.021 0.000 0.249 38 A C 0.322 177.941 177.584 0.059 0.000 1.084 38 A CA 0.015 52.076 52.037 0.039 0.000 0.781 38 A CB 0.323 19.373 19.000 0.084 0.000 1.019 38 A HN 0.023 nan 8.150 nan 0.000 0.490 39 K N 1.660 122.097 120.400 0.063 0.000 2.244 39 K HA 0.263 4.570 4.320 -0.021 0.000 0.260 39 K C -1.302 175.327 176.600 0.049 0.000 0.951 39 K CA -0.581 55.738 56.287 0.052 0.000 0.826 39 K CB 1.057 33.577 32.500 0.035 0.000 1.108 39 K HN 0.668 nan 8.250 nan 0.000 0.433 40 Y N 2.764 123.012 120.300 -0.086 0.000 2.511 40 Y HA 0.067 4.604 4.550 -0.022 0.000 0.332 40 Y C -0.233 175.623 175.900 -0.074 0.000 1.177 40 Y CA 0.111 58.132 58.100 -0.132 0.000 1.422 40 Y CB 0.589 38.965 38.460 -0.140 0.000 1.271 40 Y HN 0.469 nan 8.280 nan 0.000 0.550 41 D N 8.087 128.047 120.400 -0.735 0.000 2.420 41 D HA 0.292 4.919 4.640 -0.021 0.000 0.255 41 D C -2.280 173.528 176.300 -0.820 0.000 1.185 41 D CA -2.158 51.479 54.000 -0.605 0.000 0.904 41 D CB 1.846 42.495 40.800 -0.251 0.000 1.102 41 D HN 0.332 nan 8.370 nan 0.000 0.534 42 P HA -0.123 nan 4.420 nan 0.000 0.221 42 P C 1.195 178.368 177.300 -0.211 0.000 1.145 42 P CA 0.924 63.736 63.100 -0.480 0.000 0.795 42 P CB 0.267 31.833 31.700 -0.224 0.000 0.775 43 S N -1.949 113.641 115.700 -0.184 0.000 2.562 43 S HA 0.042 4.499 4.470 -0.021 0.000 0.221 43 S C 0.737 175.302 174.600 -0.058 0.000 0.975 43 S CA -0.027 58.119 58.200 -0.089 0.000 0.918 43 S CB -1.009 62.151 63.200 -0.067 0.000 0.772 43 S HN 0.039 nan 8.310 nan 0.000 0.531 44 L N 2.506 123.682 121.223 -0.079 0.000 2.410 44 L HA 0.257 4.585 4.340 -0.021 0.000 0.273 44 L C 0.364 177.256 176.870 0.037 0.000 1.144 44 L CA -0.196 54.646 54.840 0.003 0.000 0.863 44 L CB 0.590 42.654 42.059 0.009 0.000 1.140 44 L HN 0.168 nan 8.230 nan 0.000 0.463 45 K N 4.238 124.677 120.400 0.064 0.000 2.126 45 K HA 0.366 4.673 4.320 -0.021 0.000 0.257 45 K C -2.299 174.364 176.600 0.105 0.000 1.007 45 K CA -1.692 54.629 56.287 0.056 0.000 0.928 45 K CB 0.258 32.773 32.500 0.025 0.000 1.013 45 K HN 0.276 nan 8.250 nan 0.000 0.473 46 P HA 0.023 nan 4.420 nan 0.000 0.272 46 P C -0.532 176.800 177.300 0.052 0.000 1.223 46 P CA -0.151 63.005 63.100 0.092 0.000 0.784 46 P CB 0.480 32.203 31.700 0.038 0.000 0.923 47 L N 1.540 122.793 121.223 0.050 0.000 2.426 47 L HA 0.192 4.520 4.340 -0.021 0.000 0.271 47 L C 0.664 177.465 176.870 -0.115 0.000 1.169 47 L CA 0.374 55.153 54.840 -0.102 0.000 0.836 47 L CB 0.582 42.531 42.059 -0.182 0.000 1.112 47 L HN 0.357 nan 8.230 nan 0.000 0.465 48 S N 2.998 118.605 115.700 -0.156 0.000 2.640 48 S HA 0.507 4.964 4.470 -0.021 0.000 0.320 48 S C -0.792 173.676 174.600 -0.219 0.000 1.097 48 S CA -0.627 57.483 58.200 -0.150 0.000 1.092 48 S CB 0.875 64.010 63.200 -0.108 0.000 0.988 48 S HN 0.282 nan 8.310 nan 0.000 0.470 49 V N 5.046 124.797 119.914 -0.272 0.000 2.334 49 V HA 0.455 4.563 4.120 -0.021 0.000 0.281 49 V C -0.189 175.676 176.094 -0.382 0.000 1.016 49 V CA -0.644 61.382 62.300 -0.456 0.000 0.832 49 V CB 1.476 32.919 31.823 -0.632 0.000 0.999 49 V HN 0.854 nan 8.190 nan 0.000 0.439 50 S N 5.073 120.615 115.700 -0.264 0.000 2.475 50 S HA 0.435 4.893 4.470 -0.021 0.000 0.249 50 S C -0.217 174.451 174.600 0.112 0.000 1.298 50 S CA -0.384 57.767 58.200 -0.082 0.000 1.125 50 S CB 0.056 63.238 63.200 -0.029 0.000 1.054 50 S HN 0.650 nan 8.310 nan 0.000 0.484 51 Y N 1.766 122.043 120.300 -0.038 0.000 2.555 51 Y HA 0.112 4.651 4.550 -0.019 0.000 0.259 51 Y C 1.782 177.670 175.900 -0.020 0.000 1.179 51 Y CA -1.561 56.517 58.100 -0.037 0.000 1.230 51 Y CB -0.360 38.069 38.460 -0.051 0.000 1.146 51 Y HN 0.570 nan 8.280 nan 0.000 0.526 52 D N -0.605 119.869 120.400 0.125 0.000 2.178 52 D HA -0.176 4.451 4.640 -0.021 0.000 0.201 52 D C 0.799 177.135 176.300 0.061 0.000 0.980 52 D CA 1.116 55.157 54.000 0.068 0.000 0.842 52 D CB 0.069 40.891 40.800 0.036 0.000 0.948 52 D HN 0.223 nan 8.370 nan 0.000 0.472 53 Q N 0.420 120.262 119.800 0.069 0.000 2.201 53 Q HA 0.409 4.736 4.340 -0.021 0.000 0.236 53 Q C -0.123 175.923 176.000 0.078 0.000 0.857 53 Q CA -0.338 55.501 55.803 0.060 0.000 1.025 53 Q CB 0.861 29.628 28.738 0.048 0.000 1.124 53 Q HN 0.330 nan 8.270 nan 0.000 0.473 54 A N 0.704 123.579 122.820 0.091 0.000 2.498 54 A HA 0.315 4.623 4.320 -0.021 0.000 0.239 54 A C 0.089 177.793 177.584 0.199 0.000 1.068 54 A CA 0.465 52.582 52.037 0.134 0.000 0.766 54 A CB 0.357 19.411 19.000 0.091 0.000 1.003 54 A HN 0.117 nan 8.150 nan 0.000 0.497 55 T N 2.344 117.069 114.554 0.285 0.000 2.991 55 T HA 0.416 4.754 4.350 -0.021 0.000 0.347 55 T C 0.121 174.904 174.700 0.138 0.000 1.122 55 T CA -0.096 62.111 62.100 0.179 0.000 1.062 55 T CB 0.363 69.299 68.868 0.113 0.000 1.043 55 T HN 0.935 nan 8.240 nan 0.000 0.491 56 S N 3.068 118.733 115.700 -0.058 0.000 2.580 56 S HA 0.522 4.979 4.470 -0.021 0.000 0.274 56 S C 0.846 175.311 174.600 -0.224 0.000 1.329 56 S CA -0.750 57.151 58.200 -0.498 0.000 1.036 56 S CB 0.916 63.855 63.200 -0.435 0.000 0.919 56 S HN 0.578 nan 8.310 nan 0.000 0.515 57 L N 0.473 121.562 121.223 -0.223 0.000 2.641 57 L HA 0.495 4.823 4.340 -0.021 0.000 0.207 57 L C 1.160 178.001 176.870 -0.049 0.000 1.049 57 L CA -0.058 54.726 54.840 -0.094 0.000 0.866 57 L CB 0.178 42.201 42.059 -0.061 0.000 1.264 57 L HN 0.726 nan 8.230 nan 0.000 0.483 58 R N -0.194 120.266 120.500 -0.068 0.000 2.752 58 R HA 0.541 4.868 4.340 -0.021 0.000 0.271 58 R C -2.149 174.086 176.300 -0.109 0.000 1.026 58 R CA -0.664 55.414 56.100 -0.036 0.000 0.901 58 R CB 2.696 32.963 30.300 -0.055 0.000 1.243 58 R HN -0.082 nan 8.270 nan 0.000 0.463 59 I N 2.412 122.883 120.570 -0.165 0.000 2.545 59 I HA 0.543 4.700 4.170 -0.021 0.000 0.292 59 I C -1.986 174.011 176.117 -0.200 0.000 1.040 59 I CA -0.779 60.335 61.300 -0.310 0.000 1.068 59 I CB 1.784 39.400 38.000 -0.641 0.000 1.251 59 I HN 0.568 nan 8.210 nan 0.000 0.424 60 L N 7.470 128.608 121.223 -0.142 0.000 2.445 60 L HA 0.598 4.925 4.340 -0.021 0.000 0.262 60 L C -1.587 175.257 176.870 -0.043 0.000 0.974 60 L CA -0.352 54.432 54.840 -0.094 0.000 0.822 60 L CB 1.887 43.898 42.059 -0.079 0.000 1.339 60 L HN 0.678 nan 8.230 nan 0.000 0.409 61 N N 2.462 121.133 118.700 -0.048 0.000 2.462 61 N HA 0.184 4.911 4.740 -0.021 0.000 0.242 61 N C -0.311 175.168 175.510 -0.052 0.000 1.010 61 N CA -0.253 52.788 53.050 -0.014 0.000 0.939 61 N CB 0.684 39.158 38.487 -0.021 0.000 1.127 61 N HN 0.776 nan 8.380 nan 0.000 0.509 62 N N 2.858 121.491 118.700 -0.113 0.000 2.313 62 N HA 0.165 4.892 4.740 -0.021 0.000 0.207 62 N C 1.070 176.496 175.510 -0.139 0.000 1.141 62 N CA 0.252 53.210 53.050 -0.153 0.000 0.830 62 N CB 0.151 38.494 38.487 -0.240 0.000 1.008 62 N HN 0.631 nan 8.380 nan 0.000 0.481 63 G N 0.403 109.170 108.800 -0.055 0.000 2.225 63 G HA2 -0.361 3.586 3.960 -0.021 0.000 0.254 63 G HA3 -0.361 3.586 3.960 -0.021 0.000 0.254 63 G C 0.607 175.641 174.900 0.222 0.000 0.988 63 G CA 0.699 45.830 45.100 0.052 0.000 0.625 63 G HN 0.791 nan 8.290 nan 0.000 0.527 64 H N -1.600 117.593 119.070 0.206 0.000 3.535 64 H HA 0.781 5.338 4.556 0.002 0.000 0.260 64 H C 0.596 176.099 175.328 0.292 0.000 1.173 64 H CA 0.956 57.219 56.048 0.359 0.000 1.168 64 H CB 0.049 29.959 29.762 0.248 0.000 1.568 64 H HN 1.506 nan 8.280 nan 0.000 0.602 65 A N 0.299 123.111 122.820 -0.015 0.000 2.361 65 A HA 0.477 4.784 4.320 -0.021 0.000 0.297 65 A C -1.963 175.645 177.584 0.040 0.000 1.036 65 A CA -0.553 51.505 52.037 0.034 0.000 0.589 65 A CB 0.062 19.059 19.000 -0.006 0.000 1.418 65 A HN 0.490 nan 8.150 nan 0.000 0.539 66 F N 0.245 120.251 119.950 0.092 0.000 2.507 66 F HA 0.774 5.276 4.527 -0.043 0.000 0.325 66 F C -0.529 175.262 175.800 -0.015 0.000 1.116 66 F CA -0.899 57.077 58.000 -0.040 0.000 0.930 66 F CB 1.264 40.191 39.000 -0.123 0.000 1.146 66 F HN 0.519 nan 8.300 nan 0.000 0.447 67 N N 2.012 120.750 118.700 0.064 0.000 2.405 67 N HA 0.603 5.330 4.740 -0.021 0.000 0.299 67 N C -1.646 173.773 175.510 -0.151 0.000 1.075 67 N CA -1.045 51.987 53.050 -0.029 0.000 0.884 67 N CB 2.692 41.156 38.487 -0.038 0.000 1.194 67 N HN 0.435 nan 8.380 nan 0.000 0.491 68 V N 2.272 121.954 119.914 -0.386 0.000 2.328 68 V HA 0.188 4.295 4.120 -0.021 0.000 0.278 68 V C -0.232 175.632 176.094 -0.382 0.000 1.021 68 V CA -0.517 61.448 62.300 -0.558 0.000 0.838 68 V CB 0.919 32.069 31.823 -1.121 0.000 0.999 68 V HN 0.655 nan 8.190 nan 0.000 0.447 69 E N 4.374 124.408 120.200 -0.277 0.000 2.231 69 E HA 0.600 4.937 4.350 -0.021 0.000 0.277 69 E C -1.310 175.142 176.600 -0.247 0.000 0.999 69 E CA -0.365 55.959 56.400 -0.127 0.000 0.827 69 E CB 1.690 31.341 29.700 -0.080 0.000 1.101 69 E HN 0.476 nan 8.360 nan 0.000 0.393 70 F N 0.550 120.495 119.950 -0.008 0.000 2.556 70 F HA 0.181 4.696 4.527 -0.021 0.000 0.327 70 F C 0.292 176.115 175.800 0.037 0.000 1.059 70 F CA -1.165 56.848 58.000 0.022 0.000 0.953 70 F CB 1.175 40.182 39.000 0.011 0.000 1.227 70 F HN 0.333 nan 8.300 nan 0.000 0.478 71 D N 1.085 121.620 120.400 0.225 0.000 2.339 71 D HA 0.109 4.736 4.640 -0.021 0.000 0.256 71 D C -0.168 176.245 176.300 0.188 0.000 1.214 71 D CA -0.177 53.919 54.000 0.160 0.000 0.877 71 D CB 0.464 41.333 40.800 0.114 0.000 1.111 71 D HN 0.519 nan 8.370 nan 0.000 0.478 72 D N 1.248 121.775 120.400 0.212 0.000 2.593 72 D HA -0.028 4.599 4.640 -0.021 0.000 0.241 72 D C 0.539 177.005 176.300 0.277 0.000 1.257 72 D CA -0.240 53.913 54.000 0.255 0.000 0.828 72 D CB -0.406 40.658 40.800 0.440 0.000 1.049 72 D HN 0.215 nan 8.370 nan 0.000 0.490 73 S N -1.100 114.714 115.700 0.190 0.000 2.603 73 S HA 0.086 4.544 4.470 -0.021 0.000 0.220 73 S C 0.669 175.343 174.600 0.124 0.000 0.967 73 S CA -0.046 58.254 58.200 0.167 0.000 0.920 73 S CB -0.003 63.266 63.200 0.116 0.000 0.773 73 S HN 0.306 nan 8.310 nan 0.000 0.529 74 Q N -0.185 119.672 119.800 0.096 0.000 2.590 74 Q HA 0.318 4.646 4.340 -0.021 0.000 0.295 74 Q C -1.819 174.191 176.000 0.017 0.000 0.973 74 Q CA -0.924 54.910 55.803 0.051 0.000 0.768 74 Q CB 0.945 29.711 28.738 0.046 0.000 1.479 74 Q HN 0.047 nan 8.270 nan 0.000 0.419 75 D N 1.544 121.939 120.400 -0.008 0.000 2.688 75 D HA 0.077 4.704 4.640 -0.021 0.000 0.228 75 D C 0.214 176.516 176.300 0.003 0.000 1.116 75 D CA 0.364 54.347 54.000 -0.030 0.000 1.023 75 D CB 0.413 41.188 40.800 -0.042 0.000 1.100 75 D HN 0.300 nan 8.370 nan 0.000 0.487 76 K N 0.238 120.651 120.400 0.021 0.000 2.098 76 K HA 0.101 4.408 4.320 -0.021 0.000 0.203 76 K C 0.813 177.445 176.600 0.054 0.000 1.051 76 K CA 0.527 56.840 56.287 0.043 0.000 0.957 76 K CB 0.526 33.064 32.500 0.064 0.000 0.738 76 K HN 0.098 nan 8.250 nan 0.000 0.447 77 A N 1.744 124.588 122.820 0.040 0.000 2.363 77 A HA 0.467 4.775 4.320 -0.021 0.000 0.296 77 A C -0.556 177.110 177.584 0.137 0.000 1.237 77 A CA -0.721 51.369 52.037 0.089 0.000 0.773 77 A CB 0.756 19.665 19.000 -0.152 0.000 1.153 77 A HN 0.019 nan 8.150 nan 0.000 0.473 78 V N 0.447 120.470 119.914 0.181 0.000 3.001 78 V HA 0.913 5.020 4.120 -0.021 0.000 0.314 78 V C -0.952 175.185 176.094 0.072 0.000 1.099 78 V CA -1.045 61.325 62.300 0.118 0.000 0.989 78 V CB 1.708 33.539 31.823 0.013 0.000 1.040 78 V HN 0.922 nan 8.190 nan 0.000 0.434 79 L N 3.330 124.551 121.223 -0.003 0.000 2.362 79 L HA 0.877 5.204 4.340 -0.021 0.000 0.275 79 L C -0.338 176.449 176.870 -0.138 0.000 0.998 79 L CA -0.038 54.685 54.840 -0.194 0.000 0.820 79 L CB 1.452 43.201 42.059 -0.516 0.000 1.270 79 L HN 1.110 nan 8.230 nan 0.000 0.415 80 K N 3.101 123.408 120.400 -0.154 0.000 2.367 80 K HA 0.964 5.271 4.320 -0.021 0.000 0.272 80 K C -0.040 176.482 176.600 -0.130 0.000 1.046 80 K CA -0.561 55.667 56.287 -0.098 0.000 0.895 80 K CB 0.918 33.388 32.500 -0.050 0.000 1.512 80 K HN 0.987 nan 8.250 nan 0.000 0.433 81 G N -0.510 108.238 108.800 -0.086 0.000 2.593 81 G HA2 0.154 4.101 3.960 -0.021 0.000 0.237 81 G HA3 0.154 4.101 3.960 -0.021 0.000 0.237 81 G C 0.608 175.447 174.900 -0.101 0.000 1.312 81 G CA 0.369 45.424 45.100 -0.075 0.000 0.896 81 G HN 1.834 nan 8.290 nan 0.000 0.574 82 G N -0.725 108.041 108.800 -0.057 0.000 2.582 82 G HA2 -0.029 3.918 3.960 -0.021 0.000 0.288 82 G HA3 -0.029 3.918 3.960 -0.021 0.000 0.288 82 G C -0.397 174.502 174.900 -0.001 0.000 1.247 82 G CA 1.642 46.724 45.100 -0.031 0.000 0.972 82 G HN 1.582 nan 8.290 nan 0.000 0.557 83 P HA 0.253 nan 4.420 nan 0.000 0.255 83 P C 0.713 177.984 177.300 -0.049 0.000 1.248 83 P CA 0.177 63.276 63.100 -0.001 0.000 0.807 83 P CB 0.018 31.741 31.700 0.037 0.000 1.150 84 L N 0.477 121.635 121.223 -0.108 0.000 2.418 84 L HA 0.334 4.661 4.340 -0.021 0.000 0.265 84 L C 0.445 177.328 176.870 0.021 0.000 1.143 84 L CA -0.023 54.764 54.840 -0.088 0.000 0.809 84 L CB 0.415 42.334 42.059 -0.233 0.000 1.124 84 L HN -0.214 nan 8.230 nan 0.000 0.456 85 D N 2.336 122.802 120.400 0.109 0.000 2.454 85 D HA 0.535 5.162 4.640 -0.021 0.000 0.247 85 D C 0.209 176.569 176.300 0.100 0.000 1.129 85 D CA 0.294 54.340 54.000 0.078 0.000 0.877 85 D CB 1.845 42.677 40.800 0.053 0.000 1.082 85 D HN 0.769 nan 8.370 nan 0.000 0.537 86 G N 1.654 110.488 108.800 0.056 0.000 2.422 86 G HA2 -0.113 3.834 3.960 -0.021 0.000 0.607 86 G HA3 -0.113 3.834 3.960 -0.021 0.000 0.607 86 G C -0.676 174.244 174.900 0.033 0.000 1.270 86 G CA -0.951 44.141 45.100 -0.013 0.000 0.992 86 G HN 0.306 nan 8.290 nan 0.000 0.499 87 T N 0.664 115.166 114.554 -0.088 0.000 2.824 87 T HA 0.644 4.981 4.350 -0.021 0.000 0.280 87 T C -1.182 173.410 174.700 -0.180 0.000 0.995 87 T CA 0.019 62.086 62.100 -0.056 0.000 1.009 87 T CB 1.193 69.999 68.868 -0.103 0.000 0.955 87 T HN 0.485 nan 8.240 nan 0.000 0.452 88 Y N 1.672 121.869 120.300 -0.171 0.000 2.341 88 Y HA 0.470 5.006 4.550 -0.023 0.000 0.338 88 Y C 0.742 176.537 175.900 -0.174 0.000 0.965 88 Y CA -1.098 56.892 58.100 -0.182 0.000 1.108 88 Y CB 1.238 39.623 38.460 -0.125 0.000 1.180 88 Y HN 0.359 nan 8.280 nan 0.000 0.458 89 R N 2.598 122.908 120.500 -0.316 0.000 2.297 89 R HA 0.379 4.706 4.340 -0.021 0.000 0.308 89 R C -0.880 175.327 176.300 -0.156 0.000 1.029 89 R CA -1.079 54.830 56.100 -0.319 0.000 0.929 89 R CB 1.119 31.010 30.300 -0.681 0.000 1.046 89 R HN 0.550 nan 8.270 nan 0.000 0.461 90 L N 4.452 125.624 121.223 -0.086 0.000 2.410 90 L HA 0.020 4.347 4.340 -0.021 0.000 0.273 90 L C 0.559 177.350 176.870 -0.131 0.000 1.152 90 L CA 0.651 55.272 54.840 -0.365 0.000 0.855 90 L CB 0.589 42.288 42.059 -0.600 0.000 1.129 90 L HN 0.715 nan 8.230 nan 0.000 0.463 91 I N 2.370 122.930 120.570 -0.016 0.000 3.718 91 I HA 0.199 4.356 4.170 -0.021 0.000 0.297 91 I C -0.351 175.870 176.117 0.174 0.000 1.220 91 I CA 0.535 61.937 61.300 0.170 0.000 1.381 91 I CB 0.197 38.347 38.000 0.250 0.000 1.238 91 I HN 0.946 nan 8.210 nan 0.000 0.448 92 Q N 0.960 120.835 119.800 0.124 0.000 2.647 92 Q HA 0.429 4.756 4.340 -0.021 0.000 0.283 92 Q C -1.303 174.824 176.000 0.213 0.000 0.943 92 Q CA -0.751 55.168 55.803 0.193 0.000 0.813 92 Q CB 1.376 30.169 28.738 0.091 0.000 1.477 92 Q HN 0.104 nan 8.270 nan 0.000 0.393 93 F N -1.020 119.043 119.950 0.187 0.000 2.588 93 F HA 0.935 5.454 4.527 -0.015 0.000 0.314 93 F C -0.901 174.901 175.800 0.004 0.000 1.069 93 F CA -0.599 57.407 58.000 0.009 0.000 0.931 93 F CB 1.934 40.914 39.000 -0.034 0.000 1.260 93 F HN 0.881 nan 8.300 nan 0.000 0.465 94 H N -0.485 118.688 119.070 0.171 0.000 2.948 94 H HA 0.637 5.184 4.556 -0.015 0.000 0.315 94 H C -2.264 172.930 175.328 -0.224 0.000 1.360 94 H CA -1.087 54.929 56.048 -0.054 0.000 1.125 94 H CB 1.740 31.468 29.762 -0.056 0.000 1.844 94 H HN 0.647 nan 8.280 nan 0.000 0.529 95 F N -0.309 119.620 119.950 -0.035 0.000 2.631 95 F HA 0.507 5.017 4.527 -0.028 0.000 0.328 95 F C 0.134 175.966 175.800 0.053 0.000 1.067 95 F CA -0.682 57.383 58.000 0.108 0.000 0.969 95 F CB 1.754 40.968 39.000 0.356 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N -0.066 119.358 119.070 0.591 0.000 2.667 96 H HA 0.350 4.896 4.556 -0.017 0.000 0.353 96 H C -1.552 174.101 175.328 0.541 0.000 1.072 96 H CA -0.899 55.362 56.048 0.356 0.000 1.214 96 H CB 2.069 31.998 29.762 0.278 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.680 123.229 121.300 0.415 0.000 3.042 97 W HA 0.698 5.334 4.660 -0.041 0.000 0.342 97 W C -0.719 176.016 176.519 0.360 0.000 1.240 97 W CA -1.327 56.215 57.345 0.329 0.000 1.166 97 W CB 0.522 30.164 29.460 0.304 0.000 1.469 97 W HN 0.681 nan 8.180 nan 0.000 0.579 98 G N -0.231 108.848 108.800 0.466 0.000 2.705 98 G HA2 0.424 4.371 3.960 -0.021 0.000 0.299 98 G HA3 0.424 4.371 3.960 -0.021 0.000 0.299 98 G C 0.205 175.336 174.900 0.386 0.000 1.315 98 G CA -0.426 44.917 45.100 0.406 0.000 1.045 98 G HN 0.936 nan 8.290 nan 0.000 0.517 99 S N -1.517 114.368 115.700 0.308 0.000 2.528 99 S HA 0.319 4.776 4.470 -0.021 0.000 0.219 99 S C 0.632 175.341 174.600 0.182 0.000 0.985 99 S CA -0.009 58.336 58.200 0.240 0.000 0.914 99 S CB -0.294 63.026 63.200 0.201 0.000 0.776 99 S HN 0.307 nan 8.310 nan 0.000 0.526 100 L N 0.524 121.848 121.223 0.169 0.000 2.359 100 L HA 0.482 4.809 4.340 -0.021 0.000 0.256 100 L C -0.139 176.786 176.870 0.092 0.000 1.026 100 L CA -0.916 53.991 54.840 0.111 0.000 0.828 100 L CB 1.617 43.731 42.059 0.092 0.000 1.406 100 L HN -0.159 nan 8.230 nan 0.000 0.413 101 D N 1.045 121.479 120.400 0.056 0.000 2.310 101 D HA -0.065 4.562 4.640 -0.021 0.000 0.212 101 D C 1.677 177.986 176.300 0.014 0.000 0.965 101 D CA 1.125 55.148 54.000 0.039 0.000 0.879 101 D CB 0.142 40.955 40.800 0.021 0.000 0.921 101 D HN 0.815 nan 8.370 nan 0.000 0.510 102 G N 0.088 108.890 108.800 0.002 0.000 2.920 102 G HA2 -0.036 3.911 3.960 -0.021 0.000 0.208 102 G HA3 -0.036 3.911 3.960 -0.021 0.000 0.208 102 G C 0.518 175.368 174.900 -0.084 0.000 1.159 102 G CA 0.048 45.123 45.100 -0.041 0.000 0.784 102 G HN 0.360 nan 8.290 nan 0.000 0.535 103 Q N -3.420 116.336 119.800 -0.074 0.000 2.534 103 Q HA 0.608 4.936 4.340 -0.021 0.000 0.290 103 Q C 0.094 175.963 176.000 -0.218 0.000 0.991 103 Q CA -0.526 55.143 55.803 -0.224 0.000 0.783 103 Q CB 1.531 30.169 28.738 -0.167 0.000 1.470 103 Q HN 0.354 nan 8.270 nan 0.000 0.406 104 G N 0.530 108.975 108.800 -0.592 0.000 3.345 104 G HA2 -0.159 3.788 3.960 -0.021 0.000 0.199 104 G HA3 -0.159 3.788 3.960 -0.021 0.000 0.199 104 G C 0.056 174.850 174.900 -0.176 0.000 1.057 104 G CA 0.089 45.005 45.100 -0.306 0.000 0.865 104 G HN 1.111 nan 8.290 nan 0.000 0.449 105 S N 0.525 116.169 115.700 -0.093 0.000 2.603 105 S HA 0.605 5.063 4.470 -0.021 0.000 0.268 105 S C 0.830 175.463 174.600 0.056 0.000 1.317 105 S CA 0.569 58.871 58.200 0.170 0.000 1.012 105 S CB 2.099 65.554 63.200 0.427 0.000 0.926 105 S HN 0.378 nan 8.310 nan 0.000 0.539 106 E N 0.544 120.870 120.200 0.210 0.000 2.079 106 E HA 0.035 4.372 4.350 -0.021 0.000 0.191 106 E C -0.096 176.530 176.600 0.043 0.000 0.961 106 E CA 0.499 56.970 56.400 0.119 0.000 0.823 106 E CB -0.174 29.555 29.700 0.048 0.000 0.789 106 E HN 0.758 nan 8.360 nan 0.000 0.459 107 H N 0.599 119.789 119.070 0.200 0.000 2.615 107 H HA 0.150 4.693 4.556 -0.022 0.000 0.363 107 H C 0.084 175.564 175.328 0.254 0.000 1.148 107 H CA 0.463 56.627 56.048 0.194 0.000 1.401 107 H CB 0.988 30.898 29.762 0.248 0.000 1.461 107 H HN 0.028 nan 8.280 nan 0.000 0.588 108 T N -1.155 113.512 114.554 0.188 0.000 2.906 108 T HA 0.617 4.954 4.350 -0.021 0.000 0.295 108 T C -0.941 173.719 174.700 -0.068 0.000 1.075 108 T CA -1.011 61.086 62.100 -0.005 0.000 1.005 108 T CB 1.211 70.026 68.868 -0.088 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.264 122.076 119.914 -0.170 0.000 2.407 109 V HA 0.372 4.479 4.120 -0.021 0.000 0.291 109 V C -0.512 175.480 176.094 -0.170 0.000 1.018 109 V CA -0.611 61.572 62.300 -0.195 0.000 0.842 109 V CB 0.849 32.599 31.823 -0.122 0.000 0.996 109 V HN 1.118 nan 8.190 nan 0.000 0.426 110 D N 4.750 125.050 120.400 -0.167 0.000 2.708 110 D HA -0.176 4.451 4.640 -0.021 0.000 0.236 110 D C 1.055 177.292 176.300 -0.105 0.000 1.146 110 D CA 0.949 54.882 54.000 -0.112 0.000 0.662 110 D CB -0.448 40.305 40.800 -0.079 0.000 1.059 110 D HN 0.817 nan 8.370 nan 0.000 0.428 111 K N -2.672 117.657 120.400 -0.118 0.000 3.547 111 K HA -0.256 4.051 4.320 -0.021 0.000 0.309 111 K C 0.543 177.051 176.600 -0.154 0.000 1.324 111 K CA 1.253 57.471 56.287 -0.113 0.000 0.988 111 K CB -1.222 31.228 32.500 -0.083 0.000 1.261 111 K HN 0.571 nan 8.250 nan 0.000 0.444 112 K N 2.307 122.585 120.400 -0.204 0.000 2.276 112 K HA 0.151 4.458 4.320 -0.021 0.000 0.283 112 K C -0.349 176.012 176.600 -0.399 0.000 1.044 112 K CA -0.002 56.101 56.287 -0.306 0.000 0.944 112 K CB 0.579 32.855 32.500 -0.375 0.000 1.012 112 K HN -0.028 nan 8.250 nan 0.000 0.472 113 K N 3.266 123.433 120.400 -0.388 0.000 2.138 113 K HA 0.219 4.526 4.320 -0.021 0.000 0.263 113 K C -0.948 175.387 176.600 -0.442 0.000 0.965 113 K CA -0.648 55.426 56.287 -0.355 0.000 0.868 113 K CB 0.967 33.286 32.500 -0.302 0.000 1.083 113 K HN 0.391 nan 8.250 nan 0.000 0.443 114 Y N -0.323 119.873 120.300 -0.174 0.000 2.519 114 Y HA 0.234 4.770 4.550 -0.022 0.000 0.324 114 Y C 1.250 177.136 175.900 -0.023 0.000 1.214 114 Y CA -0.325 57.726 58.100 -0.081 0.000 1.260 114 Y CB 1.369 39.819 38.460 -0.018 0.000 1.311 114 Y HN 0.742 nan 8.280 nan 0.000 0.505 115 A N 0.960 123.907 122.820 0.212 0.000 2.015 115 A HA 0.371 4.678 4.320 -0.021 0.000 0.219 115 A C 0.728 178.439 177.584 0.211 0.000 1.163 115 A CA 1.629 53.753 52.037 0.145 0.000 0.646 115 A CB -0.505 18.558 19.000 0.106 0.000 0.806 115 A HN 0.770 nan 8.150 nan 0.000 0.448 116 A N -1.718 121.275 122.820 0.289 0.000 2.566 116 A HA 0.649 4.957 4.320 -0.021 0.000 0.290 116 A C -1.052 176.785 177.584 0.422 0.000 1.071 116 A CA -0.269 51.999 52.037 0.385 0.000 0.658 116 A CB 0.694 19.928 19.000 0.389 0.000 1.285 116 A HN 0.208 nan 8.150 nan 0.000 0.427 117 E N 0.192 120.662 120.200 0.449 0.000 2.278 117 E HA 0.508 4.845 4.350 -0.021 0.000 0.272 117 E C -1.953 174.755 176.600 0.180 0.000 0.890 117 E CA -0.656 55.934 56.400 0.316 0.000 0.770 117 E CB 1.692 31.573 29.700 0.300 0.000 1.212 117 E HN 0.745 nan 8.360 nan 0.000 0.415 118 L N 4.878 126.148 121.223 0.078 0.000 2.289 118 L HA 0.407 4.734 4.340 -0.021 0.000 0.285 118 L C -1.465 175.366 176.870 -0.064 0.000 1.049 118 L CA -0.063 54.640 54.840 -0.229 0.000 0.804 118 L CB 0.864 42.750 42.059 -0.288 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.654 124.578 119.070 -0.244 0.000 2.646 119 H HA 0.460 5.003 4.556 -0.022 0.000 0.328 119 H C -1.063 174.142 175.328 -0.205 0.000 0.998 119 H CA -0.884 55.070 56.048 -0.157 0.000 1.225 119 H CB 1.400 31.091 29.762 -0.118 0.000 1.457 119 H HN 0.488 nan 8.280 nan 0.000 0.505 120 L N 4.616 125.874 121.223 0.057 0.000 2.264 120 L HA 0.232 4.560 4.340 -0.021 0.000 0.287 120 L C -0.358 176.517 176.870 0.009 0.000 1.039 120 L CA -0.623 54.241 54.840 0.041 0.000 0.829 120 L CB 1.135 43.252 42.059 0.097 0.000 1.211 120 L HN 0.378 nan 8.230 nan 0.000 0.427 121 V N 2.979 122.868 119.914 -0.042 0.000 2.461 121 V HA 0.308 4.415 4.120 -0.021 0.000 0.275 121 V C -0.360 175.683 176.094 -0.085 0.000 1.047 121 V CA -0.528 61.799 62.300 0.044 0.000 0.955 121 V CB 0.590 32.523 31.823 0.185 0.000 0.988 121 V HN 0.629 nan 8.190 nan 0.000 0.471 122 H N 3.364 122.534 119.070 0.167 0.000 2.690 122 H HA 0.655 5.200 4.556 -0.019 0.000 0.368 122 H C -0.706 174.870 175.328 0.413 0.000 1.150 122 H CA -0.770 55.405 56.048 0.212 0.000 1.174 122 H CB 1.521 31.355 29.762 0.119 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 0.901 122.442 121.300 0.402 0.000 2.761 123 W HA 0.433 5.079 4.660 -0.022 0.000 0.340 123 W C -0.648 175.890 176.519 0.032 0.000 1.072 123 W CA -0.918 56.599 57.345 0.286 0.000 1.215 123 W CB 0.950 30.591 29.460 0.302 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 3.154 121.833 118.700 -0.034 0.000 2.438 124 N HA -0.017 4.710 4.740 -0.021 0.000 0.267 124 N C 0.690 176.090 175.510 -0.185 0.000 1.222 124 N CA 0.617 53.310 53.050 -0.595 0.000 0.930 124 N CB 0.846 39.053 38.487 -0.467 0.000 1.083 124 N HN 0.537 nan 8.380 nan 0.000 0.476 128 Y N 1.943 122.295 120.300 0.087 0.000 2.468 128 Y HA 0.341 4.878 4.550 -0.022 0.000 0.268 128 Y C 1.820 177.780 175.900 0.101 0.000 1.177 128 Y CA 0.499 58.645 58.100 0.078 0.000 1.265 128 Y CB 0.833 39.323 38.460 0.049 0.000 1.103 128 Y HN 0.471 nan 8.280 nan 0.000 0.522 129 G N 0.782 109.757 108.800 0.291 0.000 3.078 129 G HA2 -0.371 3.576 3.960 -0.021 0.000 0.227 129 G HA3 -0.371 3.576 3.960 -0.021 0.000 0.227 129 G C -0.022 174.978 174.900 0.166 0.000 1.306 129 G CA 0.835 46.074 45.100 0.232 0.000 0.841 129 G HN 0.518 nan 8.290 nan 0.000 0.530 130 D N -2.058 118.263 120.400 -0.131 0.000 2.599 130 D HA 0.564 5.191 4.640 -0.021 0.000 0.252 130 D C 0.553 176.331 176.300 -0.869 0.000 1.232 130 D CA -0.270 53.314 54.000 -0.693 0.000 0.819 130 D CB 0.034 40.649 40.800 -0.308 0.000 1.401 130 D HN 0.275 nan 8.370 nan 0.000 0.429 131 F N 1.090 120.221 119.950 -1.365 0.000 2.120 131 F HA 0.020 4.536 4.527 -0.017 0.000 0.300 131 F C 2.160 177.735 175.800 -0.376 0.000 1.095 131 F CA 2.534 60.000 58.000 -0.891 0.000 1.249 131 F CB -0.442 38.120 39.000 -0.731 0.000 0.995 131 F HN 0.537 nan 8.300 nan 0.000 0.480 132 G N 0.321 108.996 108.800 -0.208 0.000 2.440 132 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.218 132 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.218 132 G C 1.744 176.503 174.900 -0.235 0.000 1.154 132 G CA 0.850 45.845 45.100 -0.175 0.000 0.767 132 G HN 0.211 nan 8.290 nan 0.000 0.552 133 K N 0.820 121.094 120.400 -0.211 0.000 2.167 133 K HA 0.205 4.512 4.320 -0.021 0.000 0.203 133 K C 2.809 179.235 176.600 -0.290 0.000 1.052 133 K CA 0.928 57.105 56.287 -0.184 0.000 0.956 133 K CB -0.668 31.787 32.500 -0.075 0.000 0.735 133 K HN 0.258 nan 8.250 nan 0.000 0.451 134 A N 1.530 124.187 122.820 -0.271 0.000 1.978 134 A HA -0.115 4.192 4.320 -0.021 0.000 0.220 134 A C 1.972 179.334 177.584 -0.370 0.000 1.170 134 A CA 1.712 53.597 52.037 -0.253 0.000 0.636 134 A CB -0.644 18.342 19.000 -0.023 0.000 0.810 134 A HN 0.150 nan 8.150 nan 0.000 0.448 135 V N -3.507 116.131 119.914 -0.460 0.000 3.544 135 V HA 0.150 4.257 4.120 -0.021 0.000 0.304 135 V C 0.710 176.649 176.094 -0.260 0.000 1.256 135 V CA 0.584 62.658 62.300 -0.377 0.000 1.232 135 V CB -0.329 31.226 31.823 -0.448 0.000 1.065 135 V HN 0.448 nan 8.190 nan 0.000 0.423 136 Q N 0.202 119.831 119.800 -0.284 0.000 2.139 136 Q HA 0.387 4.714 4.340 -0.021 0.000 0.219 136 Q C -0.229 175.615 176.000 -0.259 0.000 0.805 136 Q CA 0.185 55.852 55.803 -0.226 0.000 1.024 136 Q CB 1.187 29.802 28.738 -0.206 0.000 1.163 136 Q HN 0.704 nan 8.270 nan 0.000 0.485 137 Q N 0.502 120.112 119.800 -0.316 0.000 2.372 137 Q HA 0.308 4.635 4.340 -0.021 0.000 0.273 137 Q C -1.942 173.978 176.000 -0.133 0.000 1.078 137 Q CA -1.792 53.830 55.803 -0.301 0.000 0.806 137 Q CB 2.208 30.537 28.738 -0.681 0.000 1.332 137 Q HN -0.123 nan 8.270 nan 0.000 0.435 138 P HA -0.136 nan 4.420 nan 0.000 0.222 138 P C 0.133 177.460 177.300 0.046 0.000 1.147 138 P CA 1.350 64.453 63.100 0.004 0.000 0.790 138 P CB 0.408 32.121 31.700 0.022 0.000 0.780 139 D N -1.681 118.776 120.400 0.095 0.000 2.623 139 D HA 0.137 4.765 4.640 -0.021 0.000 0.252 139 D C 1.573 178.048 176.300 0.293 0.000 1.294 139 D CA -0.433 53.679 54.000 0.187 0.000 0.824 139 D CB -0.920 40.009 40.800 0.214 0.000 1.070 139 D HN 0.010 nan 8.370 nan 0.000 0.487 140 G N 0.310 109.210 108.800 0.168 0.000 2.421 140 G HA2 0.117 4.064 3.960 -0.021 0.000 0.217 140 G HA3 0.117 4.064 3.960 -0.021 0.000 0.217 140 G C 0.649 175.718 174.900 0.282 0.000 1.143 140 G CA 0.360 45.572 45.100 0.185 0.000 0.784 140 G HN 0.292 nan 8.290 nan 0.000 0.541 141 L N -0.385 120.981 121.223 0.238 0.000 2.341 141 L HA 0.768 5.095 4.340 -0.021 0.000 0.267 141 L C -0.577 176.363 176.870 0.117 0.000 1.009 141 L CA -1.160 53.836 54.840 0.260 0.000 0.819 141 L CB 2.481 44.601 42.059 0.101 0.000 1.323 141 L HN 0.012 nan 8.230 nan 0.000 0.425 142 A N 1.803 124.639 122.820 0.027 0.000 2.375 142 A HA 0.766 5.073 4.320 -0.021 0.000 0.295 142 A C -1.196 176.242 177.584 -0.244 0.000 1.066 142 A CA -0.445 51.386 52.037 -0.343 0.000 0.722 142 A CB 1.636 20.142 19.000 -0.823 0.000 1.206 142 A HN 0.344 nan 8.150 nan 0.000 0.435 143 V N 3.148 122.759 119.914 -0.506 0.000 2.448 143 V HA 0.439 4.546 4.120 -0.021 0.000 0.295 143 V C -0.643 175.231 176.094 -0.366 0.000 1.025 143 V CA -0.579 61.422 62.300 -0.498 0.000 0.859 143 V CB 1.508 32.646 31.823 -1.142 0.000 0.988 143 V HN 0.822 nan 8.190 nan 0.000 0.431 144 L N 4.838 126.003 121.223 -0.097 0.000 2.264 144 L HA 0.811 5.138 4.340 -0.021 0.000 0.289 144 L C 0.534 177.454 176.870 0.085 0.000 1.044 144 L CA 0.333 55.155 54.840 -0.030 0.000 0.807 144 L CB 0.878 42.940 42.059 0.005 0.000 1.192 144 L HN 0.727 nan 8.230 nan 0.000 0.425 145 G N 5.668 114.549 108.800 0.135 0.000 2.372 145 G HA2 0.633 4.580 3.960 -0.021 0.000 0.323 145 G HA3 0.633 4.580 3.960 -0.021 0.000 0.323 145 G C -1.193 173.665 174.900 -0.070 0.000 1.152 145 G CA -0.322 44.890 45.100 0.186 0.000 0.906 145 G HN 0.467 nan 8.290 nan 0.000 0.460 146 I N 1.699 122.221 120.570 -0.080 0.000 2.499 146 I HA 0.387 4.544 4.170 -0.021 0.000 0.288 146 I C -0.734 175.297 176.117 -0.142 0.000 1.048 146 I CA -0.618 60.597 61.300 -0.143 0.000 1.062 146 I CB 1.766 39.747 38.000 -0.031 0.000 1.238 146 I HN 0.281 nan 8.210 nan 0.000 0.426 147 F N 5.908 125.836 119.950 -0.036 0.000 2.389 147 F HA 0.495 5.008 4.527 -0.022 0.000 0.337 147 F C -0.043 175.680 175.800 -0.127 0.000 1.112 147 F CA -0.421 57.471 58.000 -0.179 0.000 1.192 147 F CB 0.563 39.113 39.000 -0.750 0.000 1.185 147 F HN 0.111 nan 8.300 nan 0.000 0.552 148 L N 3.257 124.598 121.223 0.197 0.000 2.341 148 L HA 0.456 4.783 4.340 -0.021 0.000 0.278 148 L C -0.421 176.559 176.870 0.184 0.000 1.005 148 L CA -0.701 54.237 54.840 0.163 0.000 0.818 148 L CB 1.787 43.961 42.059 0.191 0.000 1.259 148 L HN 0.585 nan 8.230 nan 0.000 0.418 149 K N 1.977 122.466 120.400 0.150 0.000 2.318 149 K HA 0.768 5.075 4.320 -0.021 0.000 0.249 149 K C -1.178 175.477 176.600 0.091 0.000 0.942 149 K CA -0.901 55.499 56.287 0.188 0.000 0.808 149 K CB 2.075 34.711 32.500 0.228 0.000 1.189 149 K HN 0.169 nan 8.250 nan 0.000 0.428 150 V N 2.308 122.262 119.914 0.067 0.000 2.455 150 V HA 0.401 4.508 4.120 -0.021 0.000 0.273 150 V C 0.601 176.710 176.094 0.024 0.000 1.045 150 V CA 0.800 63.113 62.300 0.022 0.000 0.976 150 V CB 0.232 32.060 31.823 0.008 0.000 0.993 150 V HN 1.113 nan 8.190 nan 0.000 0.475 151 G N 3.824 112.632 108.800 0.013 0.000 3.331 151 G HA2 0.210 4.157 3.960 -0.021 0.000 0.153 151 G HA3 0.210 4.157 3.960 -0.021 0.000 0.153 151 G C -0.260 174.644 174.900 0.007 0.000 1.216 151 G CA -0.105 45.004 45.100 0.015 0.000 1.426 151 G HN 0.534 nan 8.290 nan 0.000 0.705 152 S N 0.905 116.613 115.700 0.012 0.000 2.586 152 S HA 0.658 5.115 4.470 -0.021 0.000 0.274 152 S C 0.589 175.194 174.600 0.009 0.000 1.281 152 S CA 0.170 58.376 58.200 0.010 0.000 1.035 152 S CB 1.387 64.595 63.200 0.014 0.000 0.962 152 S HN 1.121 nan 8.310 nan 0.000 0.512 153 A N 2.046 124.870 122.820 0.006 0.000 2.483 153 A HA 0.361 4.668 4.320 -0.021 0.000 0.238 153 A C 0.184 177.782 177.584 0.024 0.000 1.070 153 A CA -0.014 52.027 52.037 0.008 0.000 0.770 153 A CB -0.017 18.987 19.000 0.008 0.000 1.008 153 A HN 0.560 nan 8.150 nan 0.000 0.497 154 K N 2.926 123.347 120.400 0.035 0.000 2.334 154 K HA 0.457 4.764 4.320 -0.021 0.000 0.265 154 K C -2.287 174.360 176.600 0.079 0.000 1.039 154 K CA -2.243 54.080 56.287 0.061 0.000 0.920 154 K CB 1.116 33.664 32.500 0.081 0.000 1.160 154 K HN 0.285 nan 8.250 nan 0.000 0.451 155 P HA -0.155 nan 4.420 nan 0.000 0.214 155 P C 0.932 178.305 177.300 0.122 0.000 1.163 155 P CA 1.443 64.590 63.100 0.079 0.000 0.889 155 P CB 0.188 31.923 31.700 0.058 0.000 0.790 156 G N -0.826 108.053 108.800 0.132 0.000 2.527 156 G HA2 -0.220 3.727 3.960 -0.021 0.000 0.219 156 G HA3 -0.220 3.727 3.960 -0.021 0.000 0.219 156 G C 1.339 176.451 174.900 0.353 0.000 1.117 156 G CA 0.350 45.564 45.100 0.191 0.000 0.759 156 G HN 0.241 nan 8.290 nan 0.000 0.556 157 L N -0.475 120.922 121.223 0.291 0.000 2.416 157 L HA 0.293 4.621 4.340 -0.021 0.000 0.216 157 L C 2.519 179.541 176.870 0.254 0.000 1.098 157 L CA 1.049 56.087 54.840 0.330 0.000 0.840 157 L CB -0.048 42.160 42.059 0.248 0.000 0.981 157 L HN 0.166 nan 8.230 nan 0.000 0.462 158 Q N 0.514 120.428 119.800 0.191 0.000 2.197 158 Q HA -0.290 4.037 4.340 -0.021 0.000 0.207 158 Q C 2.218 178.307 176.000 0.148 0.000 0.984 158 Q CA 2.029 57.912 55.803 0.134 0.000 0.869 158 Q CB -0.265 28.533 28.738 0.099 0.000 0.906 158 Q HN 0.529 nan 8.270 nan 0.000 0.426 159 K N -1.113 119.426 120.400 0.232 0.000 2.103 159 K HA -0.120 4.188 4.320 -0.021 0.000 0.207 159 K C 1.706 178.455 176.600 0.248 0.000 1.048 159 K CA 1.435 57.876 56.287 0.258 0.000 0.930 159 K CB 0.040 32.768 32.500 0.381 0.000 0.716 159 K HN 0.151 nan 8.250 nan 0.000 0.444 160 V N 0.395 120.409 119.914 0.166 0.000 2.379 160 V HA -0.188 3.919 4.120 -0.021 0.000 0.245 160 V C 2.266 178.243 176.094 -0.196 0.000 1.044 160 V CA 1.284 63.528 62.300 -0.092 0.000 1.036 160 V CB -0.076 31.722 31.823 -0.041 0.000 0.664 160 V HN 0.131 nan 8.190 nan 0.000 0.453 161 V N 0.433 120.320 119.914 -0.045 0.000 2.332 161 V HA -0.277 3.830 4.120 -0.021 0.000 0.248 161 V C 2.220 178.253 176.094 -0.102 0.000 1.055 161 V CA 2.238 64.504 62.300 -0.058 0.000 1.038 161 V CB -0.676 31.171 31.823 0.040 0.000 0.651 161 V HN 0.584 nan 8.190 nan 0.000 0.450 162 D N -0.703 119.670 120.400 -0.046 0.000 2.269 162 D HA -0.080 4.547 4.640 -0.021 0.000 0.208 162 D C 1.908 178.160 176.300 -0.079 0.000 0.963 162 D CA 0.973 54.948 54.000 -0.041 0.000 0.864 162 D CB 0.205 41.010 40.800 0.009 0.000 0.936 162 D HN 0.387 nan 8.370 nan 0.000 0.505 163 V N 0.769 120.607 119.914 -0.125 0.000 3.541 163 V HA 0.000 4.108 4.120 -0.021 0.000 0.267 163 V C 2.114 178.038 176.094 -0.284 0.000 1.213 163 V CA 0.295 62.494 62.300 -0.168 0.000 1.149 163 V CB -0.164 31.558 31.823 -0.167 0.000 0.822 163 V HN 0.122 nan 8.190 nan 0.000 0.462 164 L N -0.389 120.618 121.223 -0.360 0.000 2.127 164 L HA -0.178 4.149 4.340 -0.021 0.000 0.211 164 L C 2.254 178.964 176.870 -0.267 0.000 1.089 164 L CA 1.801 56.386 54.840 -0.426 0.000 0.757 164 L CB -0.731 41.039 42.059 -0.481 0.000 0.899 164 L HN 0.355 nan 8.230 nan 0.000 0.434 165 D N -0.180 120.109 120.400 -0.184 0.000 2.218 165 D HA -0.138 4.489 4.640 -0.021 0.000 0.204 165 D C 2.251 178.482 176.300 -0.115 0.000 0.976 165 D CA 1.738 55.662 54.000 -0.125 0.000 0.853 165 D CB 0.103 40.849 40.800 -0.089 0.000 0.939 165 D HN 0.415 nan 8.370 nan 0.000 0.481 166 S N 0.340 115.962 115.700 -0.129 0.000 2.527 166 S HA -0.023 4.434 4.470 -0.021 0.000 0.222 166 S C 1.524 176.053 174.600 -0.120 0.000 0.985 166 S CA -0.133 58.002 58.200 -0.108 0.000 0.921 166 S CB -0.368 62.774 63.200 -0.096 0.000 0.772 166 S HN 0.430 nan 8.310 nan 0.000 0.529 167 I N -2.387 118.088 120.570 -0.159 0.000 3.083 167 I HA 0.500 4.657 4.170 -0.021 0.000 0.336 167 I C 1.008 177.046 176.117 -0.132 0.000 1.497 167 I CA -0.758 60.453 61.300 -0.149 0.000 0.936 167 I CB 0.453 38.333 38.000 -0.200 0.000 1.671 167 I HN -0.054 nan 8.210 nan 0.000 0.535 168 K N 1.837 122.173 120.400 -0.107 0.000 2.063 168 K HA -0.073 4.234 4.320 -0.021 0.000 0.208 168 K C 0.836 177.407 176.600 -0.048 0.000 1.048 168 K CA 1.971 58.209 56.287 -0.081 0.000 0.928 168 K CB 0.059 32.521 32.500 -0.063 0.000 0.713 168 K HN 0.701 nan 8.250 nan 0.000 0.442 169 T N -1.335 113.195 114.554 -0.040 0.000 2.945 169 T HA 0.213 4.550 4.350 -0.021 0.000 0.286 169 T C -0.524 174.165 174.700 -0.018 0.000 1.025 169 T CA -1.108 60.981 62.100 -0.018 0.000 1.039 169 T CB 1.787 70.646 68.868 -0.016 0.000 1.068 169 T HN 0.102 nan 8.240 nan 0.000 0.497 170 K N 0.295 120.694 120.400 -0.000 0.000 2.511 170 K HA 0.239 4.546 4.320 -0.021 0.000 0.280 170 K C 1.389 177.974 176.600 -0.025 0.000 1.008 170 K CA 1.311 57.593 56.287 -0.007 0.000 1.050 170 K CB -0.659 31.840 32.500 -0.001 0.000 0.889 170 K HN 1.154 nan 8.250 nan 0.000 0.484 171 G N 3.248 112.028 108.800 -0.033 0.000 2.234 171 G HA2 -0.260 3.687 3.960 -0.021 0.000 0.235 171 G HA3 -0.260 3.687 3.960 -0.021 0.000 0.235 171 G C -0.211 174.664 174.900 -0.041 0.000 0.997 171 G CA 0.119 45.198 45.100 -0.036 0.000 0.623 171 G HN 0.616 nan 8.290 nan 0.000 0.514 172 K N 1.417 121.789 120.400 -0.046 0.000 2.270 172 K HA 0.537 4.844 4.320 -0.021 0.000 0.276 172 K C 0.364 176.922 176.600 -0.070 0.000 1.023 172 K CA 0.620 56.873 56.287 -0.056 0.000 0.955 172 K CB 1.140 33.603 32.500 -0.061 0.000 0.975 172 K HN 0.554 nan 8.250 nan 0.000 0.471 173 S N 0.217 115.876 115.700 -0.069 0.000 2.627 173 S HA 0.846 5.303 4.470 -0.021 0.000 0.283 173 S C -1.309 173.245 174.600 -0.076 0.000 1.127 173 S CA -1.030 57.121 58.200 -0.081 0.000 0.863 173 S CB 2.181 65.343 63.200 -0.065 0.000 1.121 173 S HN 0.654 nan 8.310 nan 0.000 0.479 174 A N 0.932 123.703 122.820 -0.083 0.000 2.549 174 A HA 0.673 4.980 4.320 -0.021 0.000 0.297 174 A C -1.391 176.185 177.584 -0.012 0.000 1.061 174 A CA -0.847 51.159 52.037 -0.052 0.000 0.690 174 A CB 0.937 19.896 19.000 -0.069 0.000 1.287 174 A HN 0.801 nan 8.150 nan 0.000 0.402 175 D N 0.467 120.875 120.400 0.013 0.000 2.488 175 D HA 0.293 4.920 4.640 -0.021 0.000 0.238 175 D C -1.153 175.227 176.300 0.133 0.000 1.138 175 D CA 1.404 55.427 54.000 0.038 0.000 0.873 175 D CB 0.621 41.430 40.800 0.015 0.000 1.183 175 D HN 0.346 nan 8.370 nan 0.000 0.458 176 F N 1.894 121.782 119.950 -0.102 0.000 2.971 176 F HA 0.081 4.602 4.527 -0.009 0.000 0.373 176 F C -0.170 175.577 175.800 -0.088 0.000 1.288 176 F CA -0.558 57.377 58.000 -0.109 0.000 1.204 176 F CB 0.490 39.384 39.000 -0.176 0.000 1.852 176 F HN 0.105 nan 8.300 nan 0.000 0.624 177 T N -0.995 113.447 114.554 -0.187 0.000 2.927 177 T HA 0.367 4.704 4.350 -0.021 0.000 0.281 177 T C 0.377 174.955 174.700 -0.203 0.000 0.998 177 T CA -0.314 61.689 62.100 -0.162 0.000 1.019 177 T CB 1.266 70.084 68.868 -0.083 0.000 1.061 177 T HN 0.462 nan 8.240 nan 0.000 0.518 178 N N -1.161 117.473 118.700 -0.110 0.000 2.725 178 N HA -0.180 4.547 4.740 -0.021 0.000 0.249 178 N C -1.066 174.404 175.510 -0.067 0.000 1.103 178 N CA 0.563 53.570 53.050 -0.072 0.000 0.707 178 N CB -1.758 36.689 38.487 -0.066 0.000 1.043 178 N HN 0.636 nan 8.380 nan 0.000 0.553 179 F N 1.358 121.176 119.950 -0.219 0.000 2.404 179 F HA 0.369 4.887 4.527 -0.014 0.000 0.345 179 F C 0.153 176.012 175.800 0.099 0.000 1.110 179 F CA -1.273 56.645 58.000 -0.137 0.000 1.130 179 F CB 0.839 39.709 39.000 -0.215 0.000 1.129 179 F HN -0.035 nan 8.300 nan 0.000 0.500 180 D N 8.537 128.492 120.400 -0.742 0.000 2.359 180 D HA 0.242 4.869 4.640 -0.021 0.000 0.230 180 D C -1.723 174.189 176.300 -0.647 0.000 1.118 180 D CA -2.115 51.610 54.000 -0.458 0.000 0.844 180 D CB 1.883 42.527 40.800 -0.259 0.000 1.059 180 D HN 0.333 nan 8.370 nan 0.000 0.493 181 P HA -0.072 nan 4.420 nan 0.000 0.226 181 P C 1.037 178.349 177.300 0.020 0.000 1.153 181 P CA 0.365 63.436 63.100 -0.049 0.000 0.777 181 P CB 0.472 32.140 31.700 -0.054 0.000 0.794 182 R N -0.148 120.382 120.500 0.050 0.000 2.241 182 R HA -0.021 4.306 4.340 -0.021 0.000 0.224 182 R C 2.434 178.742 176.300 0.014 0.000 1.101 182 R CA 1.220 57.367 56.100 0.077 0.000 0.995 182 R CB -0.952 29.380 30.300 0.054 0.000 0.870 182 R HN 0.249 nan 8.270 nan 0.000 0.463 183 G N 0.208 108.987 108.800 -0.035 0.000 2.744 183 G HA2 -0.090 3.857 3.960 -0.021 0.000 0.211 183 G HA3 -0.090 3.857 3.960 -0.021 0.000 0.211 183 G C 1.113 176.050 174.900 0.062 0.000 1.143 183 G CA 0.104 45.205 45.100 0.002 0.000 0.788 183 G HN 0.183 nan 8.290 nan 0.000 0.534 184 L N 0.052 121.316 121.223 0.068 0.000 2.640 184 L HA 0.395 4.722 4.340 -0.021 0.000 0.230 184 L C 0.395 177.296 176.870 0.051 0.000 1.123 184 L CA -0.226 54.666 54.840 0.088 0.000 0.900 184 L CB 0.172 42.272 42.059 0.068 0.000 1.146 184 L HN 0.038 nan 8.230 nan 0.000 0.484 185 L N 1.945 123.189 121.223 0.034 0.000 2.350 185 L HA 0.348 4.676 4.340 -0.021 0.000 0.275 185 L C -1.729 175.143 176.870 0.003 0.000 1.099 185 L CA -1.767 53.079 54.840 0.010 0.000 0.808 185 L CB 0.602 42.656 42.059 -0.010 0.000 1.149 185 L HN -0.117 nan 8.230 nan 0.000 0.442 186 P HA 0.056 nan 4.420 nan 0.000 0.277 186 P C -0.010 177.275 177.300 -0.026 0.000 1.276 186 P CA -0.478 62.615 63.100 -0.011 0.000 0.788 186 P CB 0.715 32.404 31.700 -0.019 0.000 1.114 187 E N -0.546 119.636 120.200 -0.029 0.000 2.072 187 E HA -0.055 4.282 4.350 -0.021 0.000 0.190 187 E C 0.746 177.315 176.600 -0.051 0.000 0.982 187 E CA 0.377 56.756 56.400 -0.036 0.000 0.803 187 E CB -0.366 29.315 29.700 -0.032 0.000 0.755 187 E HN 0.276 nan 8.360 nan 0.000 0.453 188 S N -0.356 115.303 115.700 -0.068 0.000 2.585 188 S HA 0.302 4.759 4.470 -0.021 0.000 0.277 188 S C 0.334 174.882 174.600 -0.087 0.000 1.241 188 S CA -0.791 57.355 58.200 -0.091 0.000 1.041 188 S CB 0.980 64.098 63.200 -0.136 0.000 0.987 188 S HN 0.356 nan 8.310 nan 0.000 0.512 189 L N 2.830 124.012 121.223 -0.070 0.000 2.872 189 L HA 0.322 4.649 4.340 -0.021 0.000 0.245 189 L C -0.199 176.695 176.870 0.040 0.000 1.211 189 L CA -0.307 54.519 54.840 -0.023 0.000 1.013 189 L CB 0.019 42.069 42.059 -0.015 0.000 1.326 189 L HN 0.542 nan 8.230 nan 0.000 0.525 190 D N 1.133 121.462 120.400 -0.117 0.000 2.399 190 D HA 0.242 4.869 4.640 -0.021 0.000 0.241 190 D C -0.429 175.767 176.300 -0.174 0.000 1.133 190 D CA 0.716 54.573 54.000 -0.239 0.000 0.890 190 D CB 0.848 41.256 40.800 -0.653 0.000 1.201 190 D HN 0.117 nan 8.370 nan 0.000 0.432 191 Y N -1.718 118.522 120.300 -0.101 0.000 2.705 191 Y HA 0.613 5.151 4.550 -0.021 0.000 0.332 191 Y C -1.528 174.375 175.900 0.005 0.000 1.221 191 Y CA -1.438 56.611 58.100 -0.084 0.000 1.059 191 Y CB 1.065 39.522 38.460 -0.006 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.563 122.129 121.300 0.443 0.000 2.706 192 W HA 0.651 5.298 4.660 -0.023 0.000 0.346 192 W C -0.851 175.928 176.519 0.434 0.000 1.071 192 W CA -0.757 56.787 57.345 0.331 0.000 1.206 192 W CB 2.315 31.936 29.460 0.268 0.000 1.413 192 W HN 0.712 nan 8.180 nan 0.000 0.542 193 T N 2.438 117.353 114.554 0.603 0.000 2.956 193 T HA 0.624 4.961 4.350 -0.021 0.000 0.312 193 T C -1.753 173.215 174.700 0.446 0.000 1.151 193 T CA -0.229 62.148 62.100 0.462 0.000 1.024 193 T CB 1.171 70.259 68.868 0.368 0.000 1.140 193 T HN 0.321 nan 8.240 nan 0.000 0.473 194 Y N 2.195 122.638 120.300 0.239 0.000 2.624 194 Y HA 0.796 5.333 4.550 -0.022 0.000 0.334 194 Y C -3.266 172.771 175.900 0.228 0.000 1.155 194 Y CA -2.605 55.612 58.100 0.195 0.000 1.046 194 Y CB 0.724 39.281 38.460 0.162 0.000 1.316 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.503 nan 4.420 nan 0.000 0.286 195 P C -0.478 176.877 177.300 0.091 0.000 1.269 195 P CA 0.410 63.539 63.100 0.047 0.000 0.787 195 P CB 1.930 33.696 31.700 0.111 0.000 0.920 196 G N 1.720 110.573 108.800 0.088 0.000 2.871 196 G HA2 0.639 4.586 3.960 -0.021 0.000 0.282 196 G HA3 0.639 4.586 3.960 -0.021 0.000 0.282 196 G C -0.997 174.072 174.900 0.282 0.000 1.212 196 G CA -0.379 44.887 45.100 0.276 0.000 0.812 196 G HN 0.649 nan 8.290 nan 0.000 0.547 197 S N -1.515 114.430 115.700 0.407 0.000 2.732 197 S HA 0.750 5.207 4.470 -0.021 0.000 0.293 197 S C -0.555 174.288 174.600 0.406 0.000 1.159 197 S CA -0.752 57.621 58.200 0.288 0.000 0.847 197 S CB 1.159 64.469 63.200 0.184 0.000 1.169 197 S HN 0.598 nan 8.310 nan 0.000 0.501 198 L N 1.274 122.634 121.223 0.228 0.000 2.452 198 L HA 0.310 4.637 4.340 -0.021 0.000 0.267 198 L C 1.637 178.654 176.870 0.246 0.000 1.188 198 L CA -0.039 54.951 54.840 0.250 0.000 0.821 198 L CB 0.857 42.986 42.059 0.117 0.000 1.102 198 L HN 1.087 nan 8.230 nan 0.000 0.470 199 T N -3.773 110.969 114.554 0.313 0.000 3.122 199 T HA 0.098 4.435 4.350 -0.021 0.000 0.250 199 T C 0.415 175.201 174.700 0.143 0.000 1.067 199 T CA 0.039 62.288 62.100 0.248 0.000 0.966 199 T CB -0.398 68.636 68.868 0.277 0.000 1.002 199 T HN 0.721 nan 8.240 nan 0.000 0.542 200 T N -1.257 113.227 114.554 -0.117 0.000 2.906 200 T HA 0.632 4.969 4.350 -0.021 0.000 0.295 200 T C -3.412 170.699 174.700 -0.981 0.000 1.075 200 T CA -2.419 59.262 62.100 -0.699 0.000 1.005 200 T CB 1.774 70.269 68.868 -0.622 0.000 1.136 200 T HN -0.250 nan 8.240 nan 0.000 0.498 201 P HA 0.130 nan 4.420 nan 0.000 0.266 201 P C -1.585 175.107 177.300 -1.012 0.000 1.193 201 P CA -1.010 61.049 63.100 -1.735 0.000 0.770 201 P CB 0.084 30.072 31.700 -2.853 0.000 0.836 202 P HA 0.037 nan 4.420 nan 0.000 0.247 202 P C 0.112 177.170 177.300 -0.404 0.000 1.225 202 P CA 0.309 63.030 63.100 -0.632 0.000 0.768 202 P CB -0.153 31.416 31.700 -0.217 0.000 1.020 203 L N -2.436 118.557 121.223 -0.383 0.000 3.737 203 L HA -0.205 4.122 4.340 -0.021 0.000 0.418 203 L C 0.332 177.170 176.870 -0.054 0.000 1.216 203 L CA 0.079 54.818 54.840 -0.169 0.000 0.915 203 L CB -2.263 39.717 42.059 -0.132 0.000 1.834 203 L HN 0.098 nan 8.230 nan 0.000 0.943 204 L N 0.796 121.985 121.223 -0.056 0.000 2.499 204 L HA 0.028 4.355 4.340 -0.021 0.000 0.273 204 L C 1.287 178.163 176.870 0.010 0.000 1.195 204 L CA 0.326 55.150 54.840 -0.028 0.000 0.882 204 L CB 0.205 42.229 42.059 -0.058 0.000 1.133 204 L HN 0.197 nan 8.230 nan 0.000 0.483 205 E N 2.846 123.057 120.200 0.018 0.000 2.261 205 E HA 0.100 4.437 4.350 -0.021 0.000 0.308 205 E C -0.077 176.534 176.600 0.019 0.000 1.400 205 E CA -0.240 56.186 56.400 0.044 0.000 1.542 205 E CB -0.008 29.725 29.700 0.054 0.000 1.369 205 E HN 0.642 nan 8.360 nan 0.000 0.493 206 C N 0.156 119.455 119.300 -0.002 0.000 3.255 206 C HA 0.251 4.699 4.460 -0.021 0.000 0.282 206 C C 0.674 175.652 174.990 -0.020 0.000 1.441 206 C CA -0.633 58.372 59.018 -0.022 0.000 1.785 206 C CB -0.774 26.923 27.740 -0.071 0.000 2.583 206 C HN 0.217 nan 8.230 nan 0.000 0.615 207 V N 1.648 121.537 119.914 -0.041 0.000 2.427 207 V HA 0.384 4.491 4.120 -0.021 0.000 0.286 207 V C 0.194 176.171 176.094 -0.196 0.000 1.034 207 V CA 0.403 62.602 62.300 -0.170 0.000 0.893 207 V CB 1.596 33.202 31.823 -0.362 0.000 0.982 207 V HN 0.370 nan 8.190 nan 0.000 0.452 208 T N 4.814 119.219 114.554 -0.249 0.000 2.738 208 T HA 0.307 4.644 4.350 -0.021 0.000 0.298 208 T C -0.530 173.962 174.700 -0.347 0.000 0.962 208 T CA -0.053 61.915 62.100 -0.221 0.000 0.972 208 T CB 0.082 68.829 68.868 -0.202 0.000 0.928 208 T HN 0.571 nan 8.240 nan 0.000 0.474 209 W N 3.634 124.724 121.300 -0.350 0.000 2.315 209 W HA 0.556 5.201 4.660 -0.025 0.000 0.316 209 W C -0.343 176.056 176.519 -0.201 0.000 1.211 209 W CA -0.741 56.405 57.345 -0.332 0.000 1.201 209 W CB 0.560 29.687 29.460 -0.554 0.000 1.184 209 W HN 0.398 nan 8.180 nan 0.000 0.544 210 I N 4.335 124.953 120.570 0.081 0.000 2.493 210 I HA 0.193 4.350 4.170 -0.021 0.000 0.279 210 I C -0.757 175.430 176.117 0.117 0.000 1.045 210 I CA -0.611 60.696 61.300 0.012 0.000 1.106 210 I CB 1.118 38.941 38.000 -0.294 0.000 1.216 210 I HN -0.046 nan 8.210 nan 0.000 0.459 211 V N 6.659 126.715 119.914 0.238 0.000 2.347 211 V HA 0.408 4.515 4.120 -0.021 0.000 0.280 211 V C 0.339 176.584 176.094 0.251 0.000 1.021 211 V CA -0.723 61.673 62.300 0.159 0.000 0.847 211 V CB 1.339 33.229 31.823 0.111 0.000 0.990 211 V HN 0.452 nan 8.190 nan 0.000 0.444 212 L N 4.416 125.689 121.223 0.085 0.000 2.416 212 L HA 0.274 4.601 4.340 -0.021 0.000 0.272 212 L C 1.685 178.609 176.870 0.090 0.000 1.161 212 L CA -0.034 54.840 54.840 0.058 0.000 0.845 212 L CB 0.431 42.485 42.059 -0.008 0.000 1.119 212 L HN 0.694 nan 8.230 nan 0.000 0.464 213 K N 2.335 122.650 120.400 -0.141 0.000 2.057 213 K HA -0.087 4.220 4.320 -0.021 0.000 0.206 213 K C 0.683 177.285 176.600 0.005 0.000 1.050 213 K CA 0.954 57.113 56.287 -0.213 0.000 0.935 213 K CB 0.237 32.248 32.500 -0.815 0.000 0.715 213 K HN 0.625 nan 8.250 nan 0.000 0.439 214 E N 2.442 122.598 120.200 -0.074 0.000 2.223 214 E HA 0.136 4.473 4.350 -0.021 0.000 0.282 214 E C -2.372 174.239 176.600 0.019 0.000 1.046 214 E CA -2.416 53.966 56.400 -0.030 0.000 0.857 214 E CB 1.012 30.667 29.700 -0.075 0.000 1.055 214 E HN 0.172 nan 8.360 nan 0.000 0.409 215 P HA 0.219 nan 4.420 nan 0.000 0.281 215 P C -0.288 177.024 177.300 0.021 0.000 1.264 215 P CA -0.442 62.659 63.100 0.001 0.000 0.824 215 P CB 1.036 32.651 31.700 -0.143 0.000 1.092 216 I N -2.145 118.449 120.570 0.039 0.000 2.676 216 I HA 0.535 4.692 4.170 -0.021 0.000 0.309 216 I C -0.262 175.890 176.117 0.059 0.000 0.990 216 I CA -0.741 60.589 61.300 0.050 0.000 1.168 216 I CB 1.601 39.642 38.000 0.068 0.000 1.343 216 I HN 0.079 nan 8.210 nan 0.000 0.482 217 S N 3.504 119.235 115.700 0.051 0.000 2.525 217 S HA 0.690 5.147 4.470 -0.021 0.000 0.290 217 S C -0.234 174.386 174.600 0.033 0.000 1.152 217 S CA -0.674 57.553 58.200 0.046 0.000 1.072 217 S CB 1.750 64.973 63.200 0.038 0.000 1.027 217 S HN 0.644 nan 8.310 nan 0.000 0.500 218 V N 0.227 120.148 119.914 0.011 0.000 2.962 218 V HA 0.860 4.967 4.120 -0.021 0.000 0.313 218 V C 0.071 176.140 176.094 -0.042 0.000 1.099 218 V CA -1.160 61.123 62.300 -0.027 0.000 0.971 218 V CB 1.538 33.306 31.823 -0.091 0.000 1.028 218 V HN 0.867 nan 8.190 nan 0.000 0.430 219 S N 1.188 116.857 115.700 -0.051 0.000 2.603 219 S HA 0.287 4.744 4.470 -0.021 0.000 0.268 219 S C 1.368 175.923 174.600 -0.074 0.000 1.317 219 S CA 0.422 58.594 58.200 -0.046 0.000 1.012 219 S CB 1.288 64.469 63.200 -0.033 0.000 0.926 219 S HN 1.390 nan 8.310 nan 0.000 0.539 220 S N 0.795 116.464 115.700 -0.053 0.000 2.370 220 S HA -0.163 4.294 4.470 -0.021 0.000 0.226 220 S C 1.577 176.132 174.600 -0.075 0.000 1.033 220 S CA 1.810 59.975 58.200 -0.057 0.000 1.011 220 S CB -0.850 62.332 63.200 -0.031 0.000 0.852 220 S HN 0.794 nan 8.310 nan 0.000 0.457 221 E N 1.192 121.356 120.200 -0.061 0.000 2.110 221 E HA -0.121 4.216 4.350 -0.021 0.000 0.193 221 E C 2.351 178.897 176.600 -0.090 0.000 0.988 221 E CA 1.337 57.702 56.400 -0.059 0.000 0.804 221 E CB -0.292 29.386 29.700 -0.037 0.000 0.745 221 E HN 0.654 nan 8.360 nan 0.000 0.458 222 Q N -0.131 119.597 119.800 -0.120 0.000 2.046 222 Q HA -0.087 4.240 4.340 -0.021 0.000 0.200 222 Q C 2.247 178.024 176.000 -0.372 0.000 0.975 222 Q CA 1.470 57.167 55.803 -0.177 0.000 0.836 222 Q CB -0.035 28.603 28.738 -0.167 0.000 0.896 222 Q HN 0.186 nan 8.270 nan 0.000 0.428 223 V N 1.292 120.952 119.914 -0.423 0.000 2.427 223 V HA -0.237 3.870 4.120 -0.021 0.000 0.248 223 V C 2.211 178.108 176.094 -0.328 0.000 1.051 223 V CA 1.346 63.301 62.300 -0.575 0.000 1.048 223 V CB -0.567 31.054 31.823 -0.336 0.000 0.666 223 V HN 0.335 nan 8.190 nan 0.000 0.456 224 L N -0.296 120.826 121.223 -0.168 0.000 2.079 224 L HA -0.216 4.111 4.340 -0.021 0.000 0.210 224 L C 2.629 179.468 176.870 -0.052 0.000 1.081 224 L CA 1.728 56.524 54.840 -0.074 0.000 0.752 224 L CB -0.599 41.432 42.059 -0.046 0.000 0.896 224 L HN 0.314 nan 8.230 nan 0.000 0.433 225 K N -0.797 119.570 120.400 -0.056 0.000 2.211 225 K HA -0.138 4.169 4.320 -0.021 0.000 0.203 225 K C 2.046 178.649 176.600 0.005 0.000 1.050 225 K CA 1.069 57.344 56.287 -0.020 0.000 0.945 225 K CB -0.160 32.329 32.500 -0.017 0.000 0.732 225 K HN 0.107 nan 8.250 nan 0.000 0.451 226 F N 1.628 121.341 119.950 -0.394 0.000 2.134 226 F HA -0.099 4.422 4.527 -0.009 0.000 0.299 226 F C 2.013 177.577 175.800 -0.394 0.000 1.097 226 F CA 1.145 58.741 58.000 -0.673 0.000 1.264 226 F CB -0.452 37.766 39.000 -1.304 0.000 1.001 226 F HN -0.071 nan 8.300 nan 0.000 0.479 227 R N 0.101 120.614 120.500 0.022 0.000 2.339 227 R HA -0.059 4.268 4.340 -0.021 0.000 0.199 227 R C 1.476 177.849 176.300 0.121 0.000 1.018 227 R CA 0.529 56.752 56.100 0.205 0.000 1.036 227 R CB -0.238 30.169 30.300 0.178 0.000 0.899 227 R HN 0.261 nan 8.270 nan 0.000 0.473 228 K N 0.355 120.782 120.400 0.046 0.000 2.404 228 K HA 0.151 4.458 4.320 -0.021 0.000 0.194 228 K C 0.264 176.863 176.600 -0.002 0.000 1.023 228 K CA 0.022 56.319 56.287 0.015 0.000 1.094 228 K CB 0.360 32.852 32.500 -0.013 0.000 0.841 228 K HN 0.092 nan 8.250 nan 0.000 0.523 229 L N 1.174 122.406 121.223 0.014 0.000 2.466 229 L HA 0.098 4.425 4.340 -0.021 0.000 0.257 229 L C 0.101 176.953 176.870 -0.030 0.000 1.189 229 L CA -0.135 54.703 54.840 -0.004 0.000 0.813 229 L CB 0.429 42.524 42.059 0.061 0.000 1.118 229 L HN 0.127 nan 8.230 nan 0.000 0.471 230 N N -0.281 118.395 118.700 -0.039 0.000 2.314 230 N HA 0.274 5.001 4.740 -0.021 0.000 0.304 230 N C -0.090 175.415 175.510 -0.007 0.000 1.073 230 N CA -0.704 52.326 53.050 -0.034 0.000 0.822 230 N CB 1.770 40.265 38.487 0.013 0.000 1.280 230 N HN 0.365 nan 8.380 nan 0.000 0.489 231 F N 0.631 120.617 119.950 0.060 0.000 2.234 231 F HA -0.018 4.473 4.527 -0.060 0.000 0.296 231 F C 1.632 177.431 175.800 -0.003 0.000 1.089 231 F CA 0.247 58.269 58.000 0.037 0.000 1.343 231 F CB -0.232 38.796 39.000 0.046 0.000 1.040 231 F HN 0.495 nan 8.300 nan 0.000 0.498 232 N N 0.778 119.596 118.700 0.196 0.000 2.399 232 N HA 0.150 4.877 4.740 -0.021 0.000 0.250 232 N C 0.447 175.981 175.510 0.040 0.000 1.272 232 N CA 0.368 53.469 53.050 0.085 0.000 0.928 232 N CB 0.651 39.178 38.487 0.067 0.000 1.158 232 N HN 0.108 nan 8.380 nan 0.000 0.463 233 G N -0.805 107.999 108.800 0.007 0.000 2.528 233 G HA2 0.153 4.100 3.960 -0.021 0.000 0.289 233 G HA3 0.153 4.100 3.960 -0.021 0.000 0.289 233 G C -0.491 174.405 174.900 -0.007 0.000 1.192 233 G CA -0.606 44.489 45.100 -0.009 0.000 0.921 233 G HN 0.757 nan 8.290 nan 0.000 0.512 234 E N -0.637 119.555 120.200 -0.013 0.000 2.414 234 E HA 0.349 4.686 4.350 -0.021 0.000 0.263 234 E C 1.212 177.805 176.600 -0.012 0.000 1.000 234 E CA 0.885 57.277 56.400 -0.013 0.000 0.914 234 E CB 0.086 29.775 29.700 -0.017 0.000 0.948 234 E HN 1.110 nan 8.360 nan 0.000 0.444 235 G N 3.390 112.185 108.800 -0.009 0.000 2.132 235 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.234 235 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.234 235 G C -0.189 174.706 174.900 -0.007 0.000 0.989 235 G CA 0.362 45.457 45.100 -0.008 0.000 0.676 235 G HN 0.577 nan 8.290 nan 0.000 0.522 236 E N -0.276 119.922 120.200 -0.003 0.000 2.359 236 E HA 0.506 4.843 4.350 -0.021 0.000 0.266 236 E C -2.652 173.953 176.600 0.009 0.000 0.920 236 E CA -2.323 54.076 56.400 -0.001 0.000 0.788 236 E CB 1.550 31.248 29.700 -0.004 0.000 1.279 236 E HN 0.049 nan 8.360 nan 0.000 0.438 237 P HA -0.063 nan 4.420 nan 0.000 0.264 237 P C -0.867 176.454 177.300 0.035 0.000 1.193 237 P CA 0.329 63.441 63.100 0.021 0.000 0.763 237 P CB 0.348 32.060 31.700 0.020 0.000 0.810 238 E N 3.084 123.306 120.200 0.037 0.000 2.299 238 E HA 0.025 4.362 4.350 -0.021 0.000 0.272 238 E C -0.633 176.011 176.600 0.074 0.000 1.043 238 E CA -0.074 56.355 56.400 0.049 0.000 0.895 238 E CB 0.278 30.000 29.700 0.036 0.000 1.011 238 E HN 0.377 nan 8.360 nan 0.000 0.432 239 E N 5.100 125.364 120.200 0.107 0.000 2.235 239 E HA 0.220 4.557 4.350 -0.021 0.000 0.252 239 E C -0.575 176.113 176.600 0.147 0.000 0.886 239 E CA -0.527 55.975 56.400 0.169 0.000 0.767 239 E CB 1.340 31.193 29.700 0.255 0.000 1.205 239 E HN 0.522 nan 8.360 nan 0.000 0.421 240 L N 3.008 124.288 121.223 0.096 0.000 2.490 240 L HA 0.119 4.446 4.340 -0.021 0.000 0.274 240 L C 0.646 177.408 176.870 -0.180 0.000 1.201 240 L CA 0.316 55.162 54.840 0.010 0.000 0.869 240 L CB 0.222 42.317 42.059 0.059 0.000 1.123 240 L HN 0.533 nan 8.230 nan 0.000 0.484 241 M N 6.020 125.384 119.600 -0.393 0.000 2.383 241 M HA 0.330 4.797 4.480 -0.021 0.000 0.337 241 M C -0.764 175.362 176.300 -0.290 0.000 1.422 241 M CA -0.302 54.404 55.300 -0.990 0.000 1.333 241 M CB -0.082 32.155 32.600 -0.604 0.000 1.488 241 M HN 0.460 nan 8.290 nan 0.000 0.454 242 V N 0.976 120.746 119.914 -0.241 0.000 3.114 242 V HA 0.553 4.660 4.120 -0.021 0.000 0.308 242 V C -0.385 175.705 176.094 -0.006 0.000 1.168 242 V CA -0.989 61.309 62.300 -0.003 0.000 1.015 242 V CB 1.939 33.871 31.823 0.182 0.000 1.050 242 V HN 0.746 nan 8.190 nan 0.000 0.433 243 D N 2.319 122.735 120.400 0.026 0.000 2.689 243 D HA -0.152 4.475 4.640 -0.021 0.000 0.237 243 D C 0.235 176.323 176.300 -0.353 0.000 1.148 243 D CA 1.366 55.407 54.000 0.068 0.000 0.656 243 D CB -0.822 40.020 40.800 0.069 0.000 1.050 243 D HN 1.055 nan 8.370 nan 0.000 0.426 244 N N 0.403 118.827 118.700 -0.460 0.000 3.052 244 N HA 0.061 4.788 4.740 -0.021 0.000 0.302 244 N C -0.010 175.201 175.510 -0.498 0.000 1.332 244 N CA -0.531 51.851 53.050 -1.113 0.000 1.129 244 N CB -0.422 37.627 38.487 -0.730 0.000 1.436 244 N HN 0.433 nan 8.380 nan 0.000 0.536 245 W N -0.531 120.643 121.300 -0.210 0.000 2.781 245 W HA 0.562 5.209 4.660 -0.022 0.000 0.345 245 W C -0.467 176.183 176.519 0.218 0.000 1.085 245 W CA -1.094 56.303 57.345 0.087 0.000 1.198 245 W CB 0.773 30.275 29.460 0.070 0.000 1.423 245 W HN -0.135 nan 8.180 nan 0.000 0.532 246 R N 2.470 123.215 120.500 0.409 0.000 2.428 246 R HA 0.465 4.792 4.340 -0.021 0.000 0.294 246 R C -2.315 174.149 176.300 0.272 0.000 1.000 246 R CA -1.507 54.716 56.100 0.205 0.000 0.960 246 R CB 1.397 31.820 30.300 0.205 0.000 1.076 246 R HN 0.093 nan 8.270 nan 0.000 0.475 247 P HA 0.040 nan 4.420 nan 0.000 0.272 247 P C -1.151 176.196 177.300 0.079 0.000 1.230 247 P CA -0.124 63.093 63.100 0.196 0.000 0.788 247 P CB 0.719 32.452 31.700 0.055 0.000 0.949 248 A N 2.211 125.061 122.820 0.050 0.000 2.498 248 A HA 0.176 4.483 4.320 -0.021 0.000 0.239 248 A C 0.153 177.712 177.584 -0.041 0.000 1.068 248 A CA 0.166 52.183 52.037 -0.033 0.000 0.766 248 A CB -0.285 18.686 19.000 -0.049 0.000 1.003 248 A HN 0.412 nan 8.150 nan 0.000 0.497 249 Q N 1.363 121.127 119.800 -0.060 0.000 2.241 249 Q HA 0.489 4.816 4.340 -0.021 0.000 0.262 249 Q C -2.465 173.505 176.000 -0.050 0.000 1.014 249 Q CA -2.031 53.747 55.803 -0.041 0.000 0.885 249 Q CB 0.866 29.595 28.738 -0.016 0.000 1.311 249 Q HN 0.632 nan 8.270 nan 0.000 0.461 250 P HA -0.013 nan 4.420 nan 0.000 0.267 250 P C 0.489 177.769 177.300 -0.034 0.000 1.205 250 P CA -0.152 62.926 63.100 -0.037 0.000 0.765 250 P CB 0.817 32.502 31.700 -0.026 0.000 0.828 251 L N 3.827 125.019 121.223 -0.052 0.000 2.141 251 L HA -0.105 4.222 4.340 -0.021 0.000 0.209 251 L C 1.435 178.300 176.870 -0.009 0.000 1.094 251 L CA 1.523 56.331 54.840 -0.053 0.000 0.763 251 L CB -0.943 41.065 42.059 -0.085 0.000 0.908 251 L HN 0.551 nan 8.230 nan 0.000 0.437 252 K N -1.233 119.162 120.400 -0.008 0.000 1.844 252 K HA -0.349 3.958 4.320 -0.021 0.000 0.160 252 K C 0.316 176.924 176.600 0.014 0.000 1.448 252 K CA 1.660 57.951 56.287 0.006 0.000 0.446 252 K CB -1.341 31.170 32.500 0.018 0.000 0.635 252 K HN 0.209 nan 8.250 nan 0.000 0.848 253 N N 2.474 121.190 118.700 0.026 0.000 3.259 253 N HA 0.116 4.843 4.740 -0.021 0.000 0.308 253 N C -1.065 174.474 175.510 0.048 0.000 1.334 253 N CA 0.310 53.379 53.050 0.031 0.000 1.202 253 N CB 0.075 38.581 38.487 0.031 0.000 1.485 253 N HN 0.160 nan 8.380 nan 0.000 0.549 254 R N 0.006 120.535 120.500 0.049 0.000 2.725 254 R HA 0.338 4.665 4.340 -0.021 0.000 0.277 254 R C -0.960 175.376 176.300 0.059 0.000 0.987 254 R CA -0.786 55.360 56.100 0.077 0.000 0.901 254 R CB 2.232 32.605 30.300 0.122 0.000 1.207 254 R HN 0.220 nan 8.270 nan 0.000 0.463 255 Q N 2.921 122.771 119.800 0.084 0.000 2.333 255 Q HA 0.447 4.774 4.340 -0.021 0.000 0.267 255 Q C -1.105 174.962 176.000 0.111 0.000 1.012 255 Q CA -0.627 55.218 55.803 0.070 0.000 0.824 255 Q CB 1.525 30.299 28.738 0.061 0.000 1.290 255 Q HN 0.554 nan 8.270 nan 0.000 0.449 256 I N 3.958 124.577 120.570 0.080 0.000 2.315 256 I HA 0.316 4.473 4.170 -0.021 0.000 0.291 256 I C -0.228 175.982 176.117 0.155 0.000 1.006 256 I CA -0.461 60.919 61.300 0.133 0.000 1.265 256 I CB 1.212 39.221 38.000 0.015 0.000 1.387 256 I HN 0.447 nan 8.210 nan 0.000 0.475 257 K N 4.883 125.410 120.400 0.211 0.000 2.118 257 K HA 0.819 5.126 4.320 -0.021 0.000 0.254 257 K C -0.647 176.081 176.600 0.213 0.000 0.961 257 K CA -0.723 55.659 56.287 0.158 0.000 0.876 257 K CB 2.164 34.727 32.500 0.105 0.000 1.077 257 K HN 0.656 nan 8.250 nan 0.000 0.440 258 A N 0.499 123.361 122.820 0.069 0.000 2.355 258 A HA 0.324 4.631 4.320 -0.021 0.000 0.324 258 A C 0.533 177.988 177.584 -0.215 0.000 1.117 258 A CA -0.655 51.304 52.037 -0.129 0.000 0.785 258 A CB 1.155 19.920 19.000 -0.392 0.000 1.254 258 A HN 0.762 nan 8.150 nan 0.000 0.453 259 S N 0.365 115.842 115.700 -0.372 0.000 2.548 259 S HA 0.315 4.772 4.470 -0.021 0.000 0.215 259 S C 0.102 174.761 174.600 0.099 0.000 0.976 259 S CA 0.205 58.215 58.200 -0.318 0.000 0.908 259 S CB -0.653 61.965 63.200 -0.970 0.000 0.781 259 S HN 1.167 nan 8.310 nan 0.000 0.519 260 F N -0.026 119.877 119.950 -0.079 0.000 2.588 260 F HA 0.839 5.353 4.527 -0.022 0.000 0.314 260 F C -0.522 175.133 175.800 -0.242 0.000 1.069 260 F CA -1.706 56.204 58.000 -0.149 0.000 0.931 260 F CB 1.252 40.111 39.000 -0.235 0.000 1.260 260 F HN -0.114 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.077 120.400 -0.539 0.000 2.780 261 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 261 K CA 0.000 55.936 56.287 -0.585 0.000 0.838 261 K CB 0.000 31.983 32.500 -0.861 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543