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 2dwu_1_B DATA FIRST_RESID 5 DATA SEQUENCE HKHSVIGVLD SGVGGLTVAS EIIRQLPKES ICYIGDNERC PYGPRSVEEV DATA SEQUENCE QSFVFEMVEF LKQFPLKALV VACNTAAAAT LAALQEALSI PVIGVIHPGA DATA SEQUENCE RAAIKVTKKG KIGVIGTVGT IQSNMYEKAL HELDTYLKVH SHACPTLATV DATA SEQUENCE VENRLEDTAY VTQQVKQALL PLTKEDIDTL ILGCTHYPLL ESYIKKELGE DATA SEQUENCE DVTIISSAEE TAIELSTILQ HKGILADNLN PKHRFFTTGS VSSFEHIAER DATA SEQUENCE WLGYQISVDC VDLPVK 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.281 175.328 -0.078 0.000 0.993 5 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 5 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 6 K N 0.675 121.031 120.400 -0.073 0.000 2.280 6 K HA -0.095 4.226 4.320 0.002 0.000 0.202 6 K C 0.565 176.968 176.600 -0.329 0.000 1.047 6 K CA 1.590 57.738 56.287 -0.232 0.000 0.942 6 K CB -0.035 32.251 32.500 -0.358 0.000 0.739 6 K HN 0.242 nan 8.250 nan 0.000 0.457 7 H N 0.155 119.261 119.070 0.059 0.000 2.755 7 H HA 0.281 4.838 4.556 0.003 0.000 0.273 7 H C -0.137 175.235 175.328 0.073 0.000 1.055 7 H CA -0.304 55.776 56.048 0.053 0.000 1.191 7 H CB 0.614 30.398 29.762 0.037 0.000 1.536 7 H HN 0.059 nan 8.280 nan 0.000 0.529 8 S N 1.650 117.448 115.700 0.163 0.000 2.576 8 S HA 0.274 4.746 4.470 0.002 0.000 0.276 8 S C 0.772 175.449 174.600 0.128 0.000 1.339 8 S CA -0.501 57.804 58.200 0.175 0.000 1.039 8 S CB 1.532 64.909 63.200 0.296 0.000 0.902 8 S HN 0.245 nan 8.310 nan 0.000 0.516 9 V N 0.631 120.611 119.914 0.110 0.000 3.096 9 V HA 0.640 4.762 4.120 0.002 0.000 0.319 9 V C -0.571 175.548 176.094 0.042 0.000 1.103 9 V CA -1.076 61.265 62.300 0.067 0.000 1.016 9 V CB 1.104 32.951 31.823 0.039 0.000 1.090 9 V HN 0.635 nan 8.190 nan 0.000 0.449 10 I N 2.721 123.305 120.570 0.023 0.000 2.304 10 I HA 0.478 4.649 4.170 0.002 0.000 0.291 10 I C 0.988 177.096 176.117 -0.014 0.000 1.018 10 I CA 0.242 61.547 61.300 0.010 0.000 1.260 10 I CB 0.447 38.455 38.000 0.013 0.000 1.390 10 I HN 0.967 nan 8.210 nan 0.000 0.475 11 G N 5.993 114.784 108.800 -0.016 0.000 2.390 11 G HA2 0.484 4.445 3.960 0.002 0.000 0.270 11 G HA3 0.484 4.445 3.960 0.002 0.000 0.270 11 G C -0.564 174.318 174.900 -0.031 0.000 1.211 11 G CA -0.185 44.892 45.100 -0.037 0.000 0.842 11 G HN 0.377 nan 8.290 nan 0.000 0.519 12 V N 3.223 123.107 119.914 -0.050 0.000 2.577 12 V HA 0.529 4.650 4.120 0.002 0.000 0.303 12 V C -0.292 175.656 176.094 -0.244 0.000 1.042 12 V CA -0.700 61.554 62.300 -0.076 0.000 0.872 12 V CB 1.204 33.058 31.823 0.052 0.000 0.998 12 V HN 0.860 nan 8.190 nan 0.000 0.423 13 L N 2.037 123.133 121.223 -0.211 0.000 2.354 13 L HA 1.086 5.428 4.340 0.002 0.000 0.269 13 L C -0.859 175.870 176.870 -0.236 0.000 1.005 13 L CA -0.243 54.445 54.840 -0.254 0.000 0.819 13 L CB 1.934 43.933 42.059 -0.099 0.000 1.311 13 L HN 0.596 nan 8.230 nan 0.000 0.423 14 D N -0.678 119.566 120.400 -0.260 0.000 2.639 14 D HA 0.414 5.055 4.640 0.002 0.000 0.271 14 D C 0.424 176.613 176.300 -0.184 0.000 1.254 14 D CA 0.212 54.122 54.000 -0.150 0.000 0.810 14 D CB 1.927 42.680 40.800 -0.078 0.000 1.351 14 D HN 0.710 nan 8.370 nan 0.000 0.427 15 S N -0.081 115.431 115.700 -0.313 0.000 2.481 15 S HA 0.396 4.867 4.470 0.002 0.000 0.231 15 S C 1.101 175.538 174.600 -0.272 0.000 0.996 15 S CA 1.107 58.887 58.200 -0.699 0.000 0.942 15 S CB 0.073 62.614 63.200 -1.098 0.000 0.768 15 S HN 0.676 nan 8.310 nan 0.000 0.520 16 G N -0.029 108.751 108.800 -0.033 0.000 2.947 16 G HA2 0.285 4.247 3.960 0.002 0.000 0.115 16 G HA3 0.285 4.247 3.960 0.002 0.000 0.115 16 G C 0.119 175.157 174.900 0.231 0.000 1.214 16 G CA 0.151 45.317 45.100 0.109 0.000 1.324 16 G HN 0.347 nan 8.290 nan 0.000 0.645 17 V N 1.790 121.667 119.914 -0.061 0.000 3.471 17 V HA 0.300 4.421 4.120 0.002 0.000 0.258 17 V C 2.558 178.419 176.094 -0.389 0.000 1.192 17 V CA 2.265 64.283 62.300 -0.470 0.000 1.116 17 V CB -0.037 31.167 31.823 -1.033 0.000 0.792 17 V HN 0.914 nan 8.190 nan 0.000 0.459 18 G N 0.515 109.186 108.800 -0.214 0.000 2.469 18 G HA2 -0.234 3.728 3.960 0.002 0.000 0.219 18 G HA3 -0.234 3.728 3.960 0.002 0.000 0.219 18 G C 1.552 176.533 174.900 0.135 0.000 1.150 18 G CA 0.846 45.843 45.100 -0.170 0.000 0.763 18 G HN 0.655 nan 8.290 nan 0.000 0.561 19 G N 0.596 109.532 108.800 0.228 0.000 2.537 19 G HA2 -0.117 3.844 3.960 0.002 0.000 0.220 19 G HA3 -0.117 3.844 3.960 0.002 0.000 0.220 19 G C 1.631 176.760 174.900 0.381 0.000 1.111 19 G CA 0.481 45.794 45.100 0.355 0.000 0.748 19 G HN 0.462 nan 8.290 nan 0.000 0.564 20 L N 1.150 122.486 121.223 0.187 0.000 2.265 20 L HA -0.091 4.251 4.340 0.002 0.000 0.215 20 L C 3.264 180.212 176.870 0.130 0.000 1.117 20 L CA 1.511 56.377 54.840 0.043 0.000 0.782 20 L CB -0.746 41.226 42.059 -0.144 0.000 0.914 20 L HN 0.421 nan 8.230 nan 0.000 0.441 21 T N -3.469 111.185 114.554 0.168 0.000 2.821 21 T HA -0.117 4.235 4.350 0.002 0.000 0.267 21 T C 1.788 176.542 174.700 0.090 0.000 1.046 21 T CA 1.147 63.300 62.100 0.088 0.000 1.139 21 T CB -0.619 68.267 68.868 0.030 0.000 0.871 21 T HN 0.103 nan 8.240 nan 0.000 0.454 22 V N 2.202 122.193 119.914 0.128 0.000 2.323 22 V HA 0.020 4.141 4.120 0.002 0.000 0.244 22 V C 3.285 179.456 176.094 0.129 0.000 1.041 22 V CA 1.416 63.790 62.300 0.123 0.000 1.025 22 V CB -1.449 30.459 31.823 0.141 0.000 0.656 22 V HN 0.663 nan 8.190 nan 0.000 0.451 23 A N -0.383 122.547 122.820 0.184 0.000 1.908 23 A HA -0.264 4.058 4.320 0.002 0.000 0.218 23 A C 2.570 180.209 177.584 0.092 0.000 1.181 23 A CA 2.339 54.475 52.037 0.164 0.000 0.627 23 A CB -0.864 18.284 19.000 0.247 0.000 0.818 23 A HN 0.485 nan 8.150 nan 0.000 0.445 24 S N -0.855 114.897 115.700 0.087 0.000 2.382 24 S HA -0.176 4.295 4.470 0.002 0.000 0.228 24 S C 1.944 176.578 174.600 0.057 0.000 1.027 24 S CA 1.610 59.853 58.200 0.071 0.000 0.991 24 S CB -0.352 62.883 63.200 0.057 0.000 0.823 24 S HN 0.556 nan 8.310 nan 0.000 0.469 25 E N 0.780 121.012 120.200 0.053 0.000 2.152 25 E HA 0.010 4.362 4.350 0.002 0.000 0.192 25 E C 2.046 178.668 176.600 0.037 0.000 0.983 25 E CA 0.764 57.189 56.400 0.043 0.000 0.818 25 E CB -0.329 29.396 29.700 0.043 0.000 0.758 25 E HN 0.610 nan 8.360 nan 0.000 0.467 26 I N 0.758 121.350 120.570 0.036 0.000 2.252 26 I HA -0.241 3.930 4.170 0.002 0.000 0.245 26 I C 2.380 178.501 176.117 0.006 0.000 1.102 26 I CA 0.836 62.150 61.300 0.022 0.000 1.385 26 I CB -0.216 37.796 38.000 0.020 0.000 1.064 26 I HN 0.030 nan 8.210 nan 0.000 0.414 27 I N 0.334 120.893 120.570 -0.018 0.000 2.286 27 I HA -0.305 3.866 4.170 0.002 0.000 0.248 27 I C 2.787 178.924 176.117 0.033 0.000 1.115 27 I CA 1.324 62.608 61.300 -0.027 0.000 1.392 27 I CB -0.353 37.613 38.000 -0.056 0.000 1.065 27 I HN 0.201 nan 8.210 nan 0.000 0.418 28 R N 0.700 121.223 120.500 0.038 0.000 2.062 28 R HA -0.136 4.205 4.340 0.002 0.000 0.229 28 R C 2.162 178.482 176.300 0.034 0.000 1.128 28 R CA 1.354 57.478 56.100 0.040 0.000 0.960 28 R CB 0.000 30.324 30.300 0.040 0.000 0.855 28 R HN 0.402 nan 8.270 nan 0.000 0.432 29 Q N -0.542 119.276 119.800 0.031 0.000 2.398 29 Q HA 0.091 4.432 4.340 0.002 0.000 0.204 29 Q C 0.205 176.222 176.000 0.028 0.000 0.932 29 Q CA 0.470 56.290 55.803 0.028 0.000 0.916 29 Q CB 0.680 29.434 28.738 0.027 0.000 1.024 29 Q HN 0.278 nan 8.270 nan 0.000 0.504 30 L N 1.929 123.171 121.223 0.032 0.000 2.678 30 L HA 0.232 4.573 4.340 0.002 0.000 0.250 30 L C -1.843 175.057 176.870 0.050 0.000 1.455 30 L CA -1.120 53.741 54.840 0.034 0.000 0.823 30 L CB 1.276 43.353 42.059 0.030 0.000 1.107 30 L HN -0.067 nan 8.230 nan 0.000 0.514 31 P HA -0.138 nan 4.420 nan 0.000 0.231 31 P C 0.693 178.041 177.300 0.080 0.000 1.158 31 P CA 1.052 64.195 63.100 0.072 0.000 0.763 31 P CB 0.242 31.973 31.700 0.053 0.000 0.805 32 K N -0.856 119.581 120.400 0.062 0.000 2.367 32 K HA 0.107 4.429 4.320 0.002 0.000 0.194 32 K C 0.659 177.298 176.600 0.066 0.000 1.027 32 K CA 0.022 56.341 56.287 0.054 0.000 1.075 32 K CB 0.355 32.874 32.500 0.032 0.000 0.845 32 K HN 0.178 nan 8.250 nan 0.000 0.529 33 E N 1.288 121.540 120.200 0.087 0.000 2.319 33 E HA 0.189 4.541 4.350 0.002 0.000 0.268 33 E C -0.500 176.206 176.600 0.177 0.000 1.050 33 E CA -0.089 56.367 56.400 0.094 0.000 0.878 33 E CB 1.637 31.377 29.700 0.066 0.000 1.066 33 E HN -0.131 nan 8.360 nan 0.000 0.406 34 S N 1.815 117.600 115.700 0.142 0.000 2.454 34 S HA 0.473 4.945 4.470 0.002 0.000 0.306 34 S C 0.086 174.787 174.600 0.167 0.000 1.100 34 S CA -0.748 57.563 58.200 0.184 0.000 1.087 34 S CB 0.820 64.061 63.200 0.069 0.000 1.019 34 S HN 0.269 nan 8.310 nan 0.000 0.480 35 I N 1.630 122.362 120.570 0.271 0.000 2.525 35 I HA 0.388 4.559 4.170 0.002 0.000 0.301 35 I C -0.389 175.669 176.117 -0.097 0.000 0.992 35 I CA -0.669 60.646 61.300 0.025 0.000 1.162 35 I CB 1.459 39.394 38.000 -0.108 0.000 1.332 35 I HN 0.607 nan 8.210 nan 0.000 0.458 36 C N 6.269 125.480 119.300 -0.149 0.000 2.386 36 C HA 0.361 4.822 4.460 0.002 0.000 0.318 36 C C -0.270 174.667 174.990 -0.088 0.000 1.128 36 C CA -0.685 58.198 59.018 -0.226 0.000 1.438 36 C CB -0.013 27.429 27.740 -0.496 0.000 1.987 36 C HN 0.652 nan 8.230 nan 0.000 0.426 37 Y N 4.032 124.188 120.300 -0.240 0.000 2.342 37 Y HA 0.771 5.322 4.550 0.002 0.000 0.334 37 Y C -0.354 175.629 175.900 0.139 0.000 1.067 37 Y CA -0.642 57.407 58.100 -0.086 0.000 1.128 37 Y CB 0.698 39.021 38.460 -0.228 0.000 1.200 37 Y HN 0.695 nan 8.280 nan 0.000 0.464 38 I N 5.289 125.788 120.570 -0.118 0.000 2.499 38 I HA 0.640 4.812 4.170 0.002 0.000 0.288 38 I C -0.937 175.039 176.117 -0.235 0.000 1.048 38 I CA -0.594 60.708 61.300 0.003 0.000 1.062 38 I CB 1.449 39.463 38.000 0.023 0.000 1.238 38 I HN 0.822 nan 8.210 nan 0.000 0.426 39 G N 4.255 113.073 108.800 0.030 0.000 2.478 39 G HA2 0.235 4.196 3.960 0.002 0.000 0.317 39 G HA3 0.235 4.196 3.960 0.002 0.000 0.317 39 G C -0.865 174.062 174.900 0.044 0.000 1.259 39 G CA -0.330 44.843 45.100 0.122 0.000 0.933 39 G HN 0.638 nan 8.290 nan 0.000 0.478 40 D N 1.833 122.217 120.400 -0.026 0.000 2.994 40 D HA 0.043 4.685 4.640 0.002 0.000 0.240 40 D C 1.394 177.681 176.300 -0.021 0.000 1.195 40 D CA -0.376 53.604 54.000 -0.033 0.000 0.957 40 D CB -0.148 40.664 40.800 0.019 0.000 1.105 40 D HN 0.352 nan 8.370 nan 0.000 0.477 41 N N 0.400 119.121 118.700 0.035 0.000 2.192 41 N HA -0.202 4.539 4.740 0.002 0.000 0.188 41 N C 1.475 177.001 175.510 0.027 0.000 1.013 41 N CA 0.910 53.991 53.050 0.051 0.000 0.863 41 N CB 0.002 38.559 38.487 0.117 0.000 0.990 41 N HN 0.457 nan 8.380 nan 0.000 0.430 42 E N 0.577 120.779 120.200 0.003 0.000 2.204 42 E HA -0.102 4.249 4.350 0.002 0.000 0.195 42 E C 0.897 177.494 176.600 -0.005 0.000 0.990 42 E CA 0.830 57.225 56.400 -0.009 0.000 0.821 42 E CB 0.205 29.882 29.700 -0.039 0.000 0.750 42 E HN 0.343 nan 8.360 nan 0.000 0.477 43 R N -0.687 119.816 120.500 0.005 0.000 2.543 43 R HA 0.201 4.542 4.340 0.002 0.000 0.323 43 R C -0.266 176.178 176.300 0.239 0.000 1.002 43 R CA -0.396 55.747 56.100 0.073 0.000 1.106 43 R CB 0.397 30.622 30.300 -0.124 0.000 1.280 43 R HN 0.080 nan 8.270 nan 0.000 0.549 44 C N 3.275 122.645 119.300 0.117 0.000 2.601 44 C HA 0.375 4.836 4.460 0.002 0.000 0.409 44 C C -1.695 173.368 174.990 0.121 0.000 1.293 44 C CA -1.511 57.555 59.018 0.080 0.000 2.101 44 C CB 0.280 28.021 27.740 0.001 0.000 2.639 44 C HN 0.312 nan 8.230 nan 0.000 0.592 45 P HA 0.232 nan 4.420 nan 0.000 0.284 45 P C -0.552 176.958 177.300 0.350 0.000 1.258 45 P CA -0.167 63.029 63.100 0.160 0.000 0.824 45 P CB 0.700 32.459 31.700 0.098 0.000 1.038 46 Y N 0.421 120.783 120.300 0.104 0.000 2.503 46 Y HA 0.098 4.649 4.550 0.002 0.000 0.278 46 Y C 2.607 178.547 175.900 0.068 0.000 1.111 46 Y CA 0.709 58.876 58.100 0.112 0.000 1.270 46 Y CB -1.375 37.154 38.460 0.115 0.000 1.063 46 Y HN 0.488 nan 8.280 nan 0.000 0.548 47 G N 1.858 110.788 108.800 0.217 0.000 2.513 47 G HA2 -0.249 3.713 3.960 0.002 0.000 0.219 47 G HA3 -0.249 3.713 3.960 0.002 0.000 0.219 47 G C -0.496 174.462 174.900 0.097 0.000 1.160 47 G CA 1.088 46.265 45.100 0.128 0.000 0.767 47 G HN 0.325 nan 8.290 nan 0.000 0.571 48 P HA 0.144 nan 4.420 nan 0.000 0.261 48 P C 0.486 177.814 177.300 0.048 0.000 1.268 48 P CA -0.171 62.968 63.100 0.065 0.000 0.833 48 P CB 0.365 32.103 31.700 0.064 0.000 1.231 49 R N 0.946 121.476 120.500 0.050 0.000 2.679 49 R HA 0.279 4.620 4.340 0.002 0.000 0.269 49 R C 1.001 177.270 176.300 -0.052 0.000 1.076 49 R CA -0.122 55.973 56.100 -0.007 0.000 1.160 49 R CB 0.228 30.504 30.300 -0.041 0.000 1.054 49 R HN 0.136 nan 8.270 nan 0.000 0.507 50 S N 0.029 115.677 115.700 -0.087 0.000 2.579 50 S HA 0.006 4.477 4.470 0.002 0.000 0.275 50 S C 1.416 175.939 174.600 -0.127 0.000 1.345 50 S CA -0.913 57.234 58.200 -0.089 0.000 1.031 50 S CB 1.120 64.266 63.200 -0.090 0.000 0.892 50 S HN 0.365 nan 8.310 nan 0.000 0.529 51 V N 2.093 121.954 119.914 -0.089 0.000 2.343 51 V HA -0.148 3.974 4.120 0.002 0.000 0.247 51 V C 2.583 178.605 176.094 -0.120 0.000 1.051 51 V CA 2.328 64.576 62.300 -0.086 0.000 1.036 51 V CB -1.303 30.493 31.823 -0.045 0.000 0.654 51 V HN 0.873 nan 8.190 nan 0.000 0.451 52 E N 0.119 120.249 120.200 -0.117 0.000 2.085 52 E HA -0.246 4.105 4.350 0.002 0.000 0.194 52 E C 2.164 178.633 176.600 -0.219 0.000 0.994 52 E CA 1.626 57.951 56.400 -0.125 0.000 0.801 52 E CB -0.297 29.343 29.700 -0.099 0.000 0.743 52 E HN 0.742 nan 8.360 nan 0.000 0.453 53 E N 0.209 120.216 120.200 -0.321 0.000 2.047 53 E HA -0.156 4.196 4.350 0.002 0.000 0.191 53 E C 1.959 178.002 176.600 -0.928 0.000 0.987 53 E CA 1.205 57.230 56.400 -0.624 0.000 0.799 53 E CB 0.082 29.420 29.700 -0.602 0.000 0.752 53 E HN 0.072 nan 8.360 nan 0.000 0.449 54 V N 1.275 120.803 119.914 -0.644 0.000 2.332 54 V HA -0.307 3.815 4.120 0.002 0.000 0.248 54 V C 2.415 178.325 176.094 -0.306 0.000 1.055 54 V CA 2.170 64.115 62.300 -0.591 0.000 1.038 54 V CB -0.603 31.015 31.823 -0.343 0.000 0.651 54 V HN 0.361 nan 8.190 nan 0.000 0.450 55 Q N -0.589 119.116 119.800 -0.159 0.000 2.096 55 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 55 Q C 2.546 178.642 176.000 0.159 0.000 0.982 55 Q CA 1.912 57.743 55.803 0.047 0.000 0.850 55 Q CB -0.350 28.445 28.738 0.096 0.000 0.901 55 Q HN 0.619 nan 8.270 nan 0.000 0.422 56 S N -0.123 115.574 115.700 -0.005 0.000 2.356 56 S HA -0.133 4.338 4.470 0.002 0.000 0.223 56 S C 1.631 176.387 174.600 0.260 0.000 1.032 56 S CA 0.976 59.230 58.200 0.090 0.000 1.005 56 S CB -0.138 63.040 63.200 -0.036 0.000 0.867 56 S HN 0.289 nan 8.310 nan 0.000 0.449 57 F N 1.440 121.394 119.950 0.005 0.000 2.186 57 F HA 0.036 4.564 4.527 0.002 0.000 0.299 57 F C 2.503 178.345 175.800 0.070 0.000 1.090 57 F CA 0.133 58.141 58.000 0.012 0.000 1.307 57 F CB -1.459 37.475 39.000 -0.110 0.000 1.019 57 F HN 0.072 nan 8.300 nan 0.000 0.489 58 V N -0.738 119.315 119.914 0.230 0.000 2.358 58 V HA -0.281 3.840 4.120 0.002 0.000 0.246 58 V C 2.288 178.376 176.094 -0.011 0.000 1.047 58 V CA 1.538 63.893 62.300 0.092 0.000 1.035 58 V CB -0.861 30.945 31.823 -0.028 0.000 0.658 58 V HN 0.140 nan 8.190 nan 0.000 0.452 59 F N 0.455 120.464 119.950 0.099 0.000 2.293 59 F HA -0.119 4.409 4.527 0.002 0.000 0.300 59 F C 2.428 178.285 175.800 0.096 0.000 1.086 59 F CA 1.488 59.536 58.000 0.079 0.000 1.375 59 F CB -0.186 38.845 39.000 0.052 0.000 1.045 59 F HN 0.224 nan 8.300 nan 0.000 0.516 60 E N -0.276 120.082 120.200 0.263 0.000 2.106 60 E HA -0.216 4.136 4.350 0.002 0.000 0.192 60 E C 2.219 178.919 176.600 0.167 0.000 0.984 60 E CA 1.215 57.733 56.400 0.196 0.000 0.806 60 E CB -0.212 29.591 29.700 0.172 0.000 0.750 60 E HN 0.460 nan 8.360 nan 0.000 0.458 61 M N 0.373 120.060 119.600 0.145 0.000 2.175 61 M HA -0.125 4.357 4.480 0.002 0.000 0.264 61 M C 2.371 178.767 176.300 0.160 0.000 1.063 61 M CA 0.905 56.289 55.300 0.140 0.000 1.119 61 M CB 0.013 32.666 32.600 0.089 0.000 1.377 61 M HN 0.004 nan 8.290 nan 0.000 0.415 62 V N 0.217 120.182 119.914 0.085 0.000 2.407 62 V HA -0.215 3.907 4.120 0.002 0.000 0.248 62 V C 2.299 178.457 176.094 0.106 0.000 1.055 62 V CA 1.560 63.894 62.300 0.056 0.000 1.049 62 V CB -0.646 31.157 31.823 -0.033 0.000 0.662 62 V HN 0.397 nan 8.190 nan 0.000 0.455 63 E N -0.404 119.883 120.200 0.144 0.000 2.110 63 E HA -0.216 4.135 4.350 0.002 0.000 0.193 63 E C 1.969 178.631 176.600 0.105 0.000 0.988 63 E CA 1.342 57.815 56.400 0.121 0.000 0.804 63 E CB -0.369 29.410 29.700 0.131 0.000 0.745 63 E HN 0.658 nan 8.360 nan 0.000 0.458 64 F N 1.204 121.168 119.950 0.023 0.000 2.113 64 F HA -0.112 4.416 4.527 0.002 0.000 0.297 64 F C 2.100 177.945 175.800 0.075 0.000 1.103 64 F CA 1.102 59.106 58.000 0.005 0.000 1.248 64 F CB -0.311 38.677 39.000 -0.019 0.000 0.999 64 F HN -0.086 nan 8.300 nan 0.000 0.475 65 L N 0.207 121.432 121.223 0.003 0.000 2.201 65 L HA -0.181 4.161 4.340 0.002 0.000 0.212 65 L C 2.196 179.094 176.870 0.046 0.000 1.105 65 L CA 1.174 56.017 54.840 0.005 0.000 0.775 65 L CB -0.661 41.437 42.059 0.065 0.000 0.913 65 L HN 0.093 nan 8.230 nan 0.000 0.440 66 K N -0.081 120.311 120.400 -0.013 0.000 2.442 66 K HA -0.151 4.171 4.320 0.002 0.000 0.198 66 K C 1.860 178.400 176.600 -0.100 0.000 1.042 66 K CA 0.694 56.969 56.287 -0.019 0.000 0.958 66 K CB 0.022 32.520 32.500 -0.003 0.000 0.766 66 K HN 0.454 nan 8.250 nan 0.000 0.474 67 Q N -0.548 119.101 119.800 -0.250 0.000 2.435 67 Q HA -0.010 4.331 4.340 0.002 0.000 0.207 67 Q C -0.248 175.411 176.000 -0.569 0.000 0.956 67 Q CA 0.535 56.062 55.803 -0.460 0.000 0.917 67 Q CB 0.173 28.485 28.738 -0.710 0.000 0.997 67 Q HN 0.127 nan 8.270 nan 0.000 0.497 68 F N 0.968 120.792 119.950 -0.210 0.000 2.483 68 F HA 0.324 4.852 4.527 0.002 0.000 0.329 68 F C -1.943 173.817 175.800 -0.067 0.000 1.064 68 F CA -3.114 54.807 58.000 -0.131 0.000 0.986 68 F CB 0.650 39.572 39.000 -0.130 0.000 1.218 68 F HN -0.183 nan 8.300 nan 0.000 0.484 69 P HA 0.167 nan 4.420 nan 0.000 0.260 69 P C -0.932 176.446 177.300 0.131 0.000 1.651 69 P CA 0.226 63.393 63.100 0.112 0.000 1.139 69 P CB -0.066 31.696 31.700 0.104 0.000 1.756 70 L N 4.070 125.360 121.223 0.113 0.000 2.331 70 L HA 0.219 4.561 4.340 0.002 0.000 0.278 70 L C 1.838 178.788 176.870 0.132 0.000 1.106 70 L CA -0.233 54.668 54.840 0.101 0.000 0.824 70 L CB 0.834 42.936 42.059 0.071 0.000 1.142 70 L HN 0.297 nan 8.230 nan 0.000 0.443 71 K N 1.928 122.399 120.400 0.119 0.000 2.348 71 K HA 0.513 4.834 4.320 0.002 0.000 0.194 71 K C 0.275 176.886 176.600 0.017 0.000 1.052 71 K CA 0.214 56.563 56.287 0.104 0.000 1.004 71 K CB 0.710 33.190 32.500 -0.033 0.000 0.873 71 K HN 0.580 nan 8.250 nan 0.000 0.523 72 A N 0.760 123.591 122.820 0.019 0.000 2.597 72 A HA 0.582 4.903 4.320 0.002 0.000 0.292 72 A C -2.345 175.243 177.584 0.007 0.000 1.057 72 A CA -0.879 51.161 52.037 0.005 0.000 0.674 72 A CB 1.409 20.401 19.000 -0.013 0.000 1.278 72 A HN 0.149 nan 8.150 nan 0.000 0.416 73 L N 1.033 122.255 121.223 -0.001 0.000 2.385 73 L HA 0.800 5.141 4.340 0.002 0.000 0.273 73 L C -1.352 175.511 176.870 -0.012 0.000 0.990 73 L CA -0.467 54.368 54.840 -0.009 0.000 0.821 73 L CB 1.963 44.012 42.059 -0.018 0.000 1.279 73 L HN 0.541 nan 8.230 nan 0.000 0.412 74 V N 5.698 125.605 119.914 -0.012 0.000 2.417 74 V HA 0.420 4.542 4.120 0.002 0.000 0.291 74 V C -0.361 175.724 176.094 -0.015 0.000 1.024 74 V CA -0.710 61.589 62.300 -0.003 0.000 0.861 74 V CB 1.840 33.672 31.823 0.017 0.000 0.985 74 V HN 0.512 nan 8.190 nan 0.000 0.436 75 V N 5.258 125.166 119.914 -0.010 0.000 2.322 75 V HA 0.270 4.391 4.120 0.002 0.000 0.258 75 V C 1.239 177.341 176.094 0.013 0.000 1.074 75 V CA 0.434 62.727 62.300 -0.011 0.000 0.909 75 V CB 0.698 32.514 31.823 -0.012 0.000 1.090 75 V HN 1.043 nan 8.190 nan 0.000 0.486 76 A N 3.264 126.091 122.820 0.012 0.000 2.066 76 A HA -0.062 4.260 4.320 0.002 0.000 0.218 76 A C 1.304 178.923 177.584 0.059 0.000 1.157 76 A CA 0.561 52.629 52.037 0.051 0.000 0.670 76 A CB -0.140 18.912 19.000 0.087 0.000 0.804 76 A HN 0.705 nan 8.150 nan 0.000 0.453 77 C N 1.210 120.537 119.300 0.044 0.000 2.394 77 C HA 0.286 4.747 4.460 0.002 0.000 0.362 77 C C 1.520 176.550 174.990 0.065 0.000 1.268 77 C CA -0.716 58.336 59.018 0.058 0.000 1.828 77 C CB -1.125 26.645 27.740 0.049 0.000 2.442 77 C HN 0.596 nan 8.230 nan 0.000 0.549 78 N N 2.778 121.516 118.700 0.063 0.000 2.166 78 N HA -0.114 4.627 4.740 0.002 0.000 0.186 78 N C 1.516 177.070 175.510 0.073 0.000 1.019 78 N CA 1.731 54.822 53.050 0.069 0.000 0.856 78 N CB -0.026 38.517 38.487 0.094 0.000 0.993 78 N HN 0.755 nan 8.380 nan 0.000 0.426 79 T N 1.286 115.897 114.554 0.095 0.000 2.746 79 T HA -0.051 4.300 4.350 0.002 0.000 0.267 79 T C 2.137 176.915 174.700 0.130 0.000 1.039 79 T CA 1.229 63.401 62.100 0.120 0.000 1.142 79 T CB -0.212 68.759 68.868 0.172 0.000 0.866 79 T HN 0.313 nan 8.240 nan 0.000 0.444 80 A N 1.382 124.307 122.820 0.175 0.000 1.898 80 A HA 0.227 4.548 4.320 0.002 0.000 0.216 80 A C 2.631 180.256 177.584 0.068 0.000 1.181 80 A CA 1.699 53.834 52.037 0.163 0.000 0.620 80 A CB -1.041 18.088 19.000 0.215 0.000 0.819 80 A HN 0.495 nan 8.150 nan 0.000 0.442 81 A N -0.059 122.790 122.820 0.049 0.000 1.902 81 A HA 0.176 4.497 4.320 0.002 0.000 0.217 81 A C 2.495 180.082 177.584 0.006 0.000 1.181 81 A CA 1.997 54.045 52.037 0.017 0.000 0.623 81 A CB -1.001 18.005 19.000 0.009 0.000 0.818 81 A HN 1.044 nan 8.150 nan 0.000 0.443 82 A N -0.303 122.518 122.820 0.001 0.000 1.933 82 A HA 0.154 4.475 4.320 0.002 0.000 0.218 82 A C 2.419 180.005 177.584 0.004 0.000 1.175 82 A CA 2.131 54.160 52.037 -0.013 0.000 0.628 82 A CB -0.791 18.209 19.000 0.001 0.000 0.814 82 A HN 1.032 nan 8.150 nan 0.000 0.444 83 A N -1.647 121.182 122.820 0.015 0.000 1.975 83 A HA 0.148 4.470 4.320 0.002 0.000 0.215 83 A C 1.847 179.444 177.584 0.021 0.000 1.170 83 A CA 1.847 53.890 52.037 0.009 0.000 0.656 83 A CB -0.219 18.777 19.000 -0.007 0.000 0.821 83 A HN 0.461 nan 8.150 nan 0.000 0.449 84 T N -1.441 113.125 114.554 0.020 0.000 3.058 84 T HA 0.167 4.518 4.350 0.002 0.000 0.278 84 T C 1.260 175.962 174.700 0.004 0.000 0.974 84 T CA 0.182 62.298 62.100 0.026 0.000 0.893 84 T CB 0.204 69.058 68.868 -0.024 0.000 1.138 84 T HN 0.136 nan 8.240 nan 0.000 0.529 85 L N 2.573 123.799 121.223 0.004 0.000 2.017 85 L HA 0.130 4.471 4.340 0.002 0.000 0.208 85 L C 2.624 179.497 176.870 0.005 0.000 1.073 85 L CA 2.135 56.972 54.840 -0.005 0.000 0.745 85 L CB -0.897 41.168 42.059 0.011 0.000 0.894 85 L HN 0.294 nan 8.230 nan 0.000 0.432 86 A N -0.631 122.203 122.820 0.022 0.000 1.902 86 A HA -0.127 4.194 4.320 0.002 0.000 0.217 86 A C 2.443 180.060 177.584 0.056 0.000 1.181 86 A CA 1.890 53.942 52.037 0.025 0.000 0.623 86 A CB -1.193 17.823 19.000 0.027 0.000 0.818 86 A HN 0.577 nan 8.150 nan 0.000 0.443 87 A N -0.379 122.500 122.820 0.099 0.000 1.902 87 A HA -0.025 4.296 4.320 0.002 0.000 0.217 87 A C 2.179 179.915 177.584 0.254 0.000 1.181 87 A CA 1.492 53.645 52.037 0.193 0.000 0.623 87 A CB -0.555 18.631 19.000 0.310 0.000 0.818 87 A HN 0.475 nan 8.150 nan 0.000 0.443 88 L N -0.976 120.325 121.223 0.131 0.000 2.056 88 L HA -0.221 4.120 4.340 0.002 0.000 0.207 88 L C 2.865 179.765 176.870 0.050 0.000 1.078 88 L CA 1.434 56.296 54.840 0.037 0.000 0.749 88 L CB -0.568 41.412 42.059 -0.130 0.000 0.901 88 L HN 0.474 nan 8.230 nan 0.000 0.433 89 Q N -0.623 119.193 119.800 0.026 0.000 2.170 89 Q HA -0.219 4.122 4.340 0.002 0.000 0.203 89 Q C 2.118 178.136 176.000 0.031 0.000 0.976 89 Q CA 1.092 56.903 55.803 0.012 0.000 0.858 89 Q CB -0.049 28.680 28.738 -0.016 0.000 0.907 89 Q HN 0.364 nan 8.270 nan 0.000 0.433 90 E N 0.852 121.083 120.200 0.051 0.000 2.046 90 E HA -0.111 4.240 4.350 0.002 0.000 0.190 90 E C 1.838 178.477 176.600 0.065 0.000 0.982 90 E CA 1.182 57.612 56.400 0.050 0.000 0.800 90 E CB -0.003 29.728 29.700 0.050 0.000 0.756 90 E HN 0.274 nan 8.360 nan 0.000 0.449 91 A N 1.334 124.220 122.820 0.110 0.000 1.898 91 A HA 0.019 4.340 4.320 0.002 0.000 0.216 91 A C 1.566 179.211 177.584 0.101 0.000 1.181 91 A CA 0.604 52.717 52.037 0.127 0.000 0.620 91 A CB -0.314 18.840 19.000 0.257 0.000 0.819 91 A HN 0.212 nan 8.150 nan 0.000 0.442 92 L N -0.738 120.537 121.223 0.088 0.000 2.379 92 L HA 0.322 4.664 4.340 0.002 0.000 0.269 92 L C 1.059 177.955 176.870 0.044 0.000 1.084 92 L CA -0.498 54.380 54.840 0.063 0.000 0.802 92 L CB 1.649 43.738 42.059 0.049 0.000 1.175 92 L HN 0.103 nan 8.230 nan 0.000 0.448 93 S N 0.968 116.693 115.700 0.041 0.000 2.503 93 S HA 0.207 4.678 4.470 0.002 0.000 0.215 93 S C 0.563 175.186 174.600 0.039 0.000 1.003 93 S CA -0.272 57.950 58.200 0.036 0.000 0.910 93 S CB -0.106 63.115 63.200 0.035 0.000 0.790 93 S HN 0.528 nan 8.310 nan 0.000 0.514 94 I N 0.102 120.697 120.570 0.042 0.000 2.886 94 I HA 0.460 4.632 4.170 0.002 0.000 0.299 94 I C -2.979 173.152 176.117 0.024 0.000 1.044 94 I CA -2.735 58.591 61.300 0.042 0.000 1.310 94 I CB -0.121 37.909 38.000 0.051 0.000 1.441 94 I HN -0.239 nan 8.210 nan 0.000 0.578 95 P HA 0.181 nan 4.420 nan 0.000 0.271 95 P C -0.965 176.333 177.300 -0.003 0.000 1.216 95 P CA -0.073 63.029 63.100 0.004 0.000 0.771 95 P CB 0.915 32.615 31.700 0.000 0.000 0.864 96 V N 5.575 125.482 119.914 -0.012 0.000 2.378 96 V HA 0.321 4.442 4.120 0.002 0.000 0.288 96 V C -0.001 176.077 176.094 -0.026 0.000 1.016 96 V CA -0.417 61.871 62.300 -0.020 0.000 0.840 96 V CB 1.329 33.136 31.823 -0.027 0.000 0.994 96 V HN 0.338 nan 8.190 nan 0.000 0.431 97 I N 4.335 124.895 120.570 -0.017 0.000 2.362 97 I HA 0.681 4.853 4.170 0.002 0.000 0.289 97 I C 0.842 176.960 176.117 0.002 0.000 0.994 97 I CA 0.305 61.599 61.300 -0.010 0.000 1.158 97 I CB 1.677 39.679 38.000 0.002 0.000 1.315 97 I HN 0.660 nan 8.210 nan 0.000 0.451 98 G N 3.811 112.618 108.800 0.011 0.000 2.488 98 G HA2 0.507 4.468 3.960 0.002 0.000 0.318 98 G HA3 0.507 4.468 3.960 0.002 0.000 0.318 98 G C 0.777 175.707 174.900 0.049 0.000 1.188 98 G CA -0.441 44.678 45.100 0.031 0.000 0.944 98 G HN 0.538 nan 8.290 nan 0.000 0.495 99 V N -1.293 118.647 119.914 0.044 0.000 3.608 99 V HA 0.202 4.323 4.120 0.002 0.000 0.269 99 V C 2.057 178.181 176.094 0.050 0.000 1.245 99 V CA 0.479 62.813 62.300 0.057 0.000 1.138 99 V CB -0.795 31.069 31.823 0.067 0.000 0.841 99 V HN 0.630 nan 8.190 nan 0.000 0.451 100 I N 0.573 121.120 120.570 -0.039 0.000 2.235 100 I HA -0.069 4.103 4.170 0.002 0.000 0.241 100 I C 2.696 178.667 176.117 -0.242 0.000 1.085 100 I CA 1.635 62.753 61.300 -0.303 0.000 1.378 100 I CB -0.462 37.151 38.000 -0.645 0.000 1.076 100 I HN 0.284 nan 8.210 nan 0.000 0.415 101 H N 0.489 119.481 119.070 -0.130 0.000 2.387 101 H HA -0.094 4.463 4.556 0.002 0.000 0.299 101 H C -0.715 174.609 175.328 -0.006 0.000 1.090 101 H CA 1.658 57.665 56.048 -0.068 0.000 1.332 101 H CB -1.641 28.084 29.762 -0.060 0.000 1.386 101 H HN 0.262 nan 8.280 nan 0.000 0.516 102 P HA -0.098 nan 4.420 nan 0.000 0.217 102 P C 1.807 179.160 177.300 0.087 0.000 1.150 102 P CA 1.785 64.937 63.100 0.087 0.000 0.832 102 P CB -0.166 31.577 31.700 0.072 0.000 0.787 103 G N 0.076 108.945 108.800 0.115 0.000 2.402 103 G HA2 -0.215 3.747 3.960 0.002 0.000 0.216 103 G HA3 -0.215 3.747 3.960 0.002 0.000 0.216 103 G C 1.643 176.628 174.900 0.141 0.000 1.162 103 G CA 0.865 46.054 45.100 0.148 0.000 0.777 103 G HN 0.288 nan 8.290 nan 0.000 0.539 104 A N 0.603 123.512 122.820 0.148 0.000 1.902 104 A HA -0.025 4.296 4.320 0.002 0.000 0.217 104 A C 2.330 179.952 177.584 0.064 0.000 1.181 104 A CA 1.842 53.940 52.037 0.102 0.000 0.623 104 A CB -0.480 18.533 19.000 0.022 0.000 0.818 104 A HN 0.339 nan 8.150 nan 0.000 0.443 105 R N -0.602 119.936 120.500 0.062 0.000 2.081 105 R HA -0.124 4.217 4.340 0.002 0.000 0.235 105 R C 2.333 178.661 176.300 0.047 0.000 1.131 105 R CA 1.393 57.525 56.100 0.053 0.000 0.960 105 R CB -0.362 29.971 30.300 0.055 0.000 0.856 105 R HN 0.480 nan 8.270 nan 0.000 0.436 106 A N 0.413 123.263 122.820 0.051 0.000 1.969 106 A HA -0.063 4.258 4.320 0.002 0.000 0.218 106 A C 2.268 179.875 177.584 0.039 0.000 1.169 106 A CA 1.492 53.555 52.037 0.042 0.000 0.635 106 A CB -0.549 18.478 19.000 0.044 0.000 0.810 106 A HN 0.505 nan 8.150 nan 0.000 0.445 107 A N 0.071 122.917 122.820 0.043 0.000 1.902 107 A HA -0.087 4.234 4.320 0.002 0.000 0.217 107 A C 2.088 179.693 177.584 0.035 0.000 1.181 107 A CA 1.503 53.562 52.037 0.035 0.000 0.623 107 A CB -0.574 18.447 19.000 0.034 0.000 0.818 107 A HN 0.494 nan 8.150 nan 0.000 0.443 108 I N -0.588 120.005 120.570 0.038 0.000 2.286 108 I HA -0.250 3.921 4.170 0.002 0.000 0.248 108 I C 2.543 178.681 176.117 0.036 0.000 1.115 108 I CA 1.761 63.085 61.300 0.039 0.000 1.392 108 I CB -0.204 37.821 38.000 0.042 0.000 1.065 108 I HN 0.402 nan 8.210 nan 0.000 0.418 109 K N 0.956 121.375 120.400 0.033 0.000 2.097 109 K HA -0.154 4.167 4.320 0.002 0.000 0.205 109 K C 1.949 178.565 176.600 0.026 0.000 1.050 109 K CA 1.854 58.157 56.287 0.028 0.000 0.938 109 K CB 0.111 32.627 32.500 0.026 0.000 0.718 109 K HN 0.360 nan 8.250 nan 0.000 0.442 110 V N -1.714 118.215 119.914 0.026 0.000 3.354 110 V HA 0.074 4.195 4.120 0.002 0.000 0.258 110 V C 1.081 177.188 176.094 0.023 0.000 1.159 110 V CA 0.407 62.721 62.300 0.022 0.000 1.125 110 V CB -0.071 31.764 31.823 0.020 0.000 0.774 110 V HN 0.164 nan 8.190 nan 0.000 0.464 111 T N 0.675 115.245 114.554 0.027 0.000 2.919 111 T HA 0.233 4.584 4.350 0.002 0.000 0.302 111 T C 0.797 175.515 174.700 0.029 0.000 1.031 111 T CA 0.294 62.412 62.100 0.030 0.000 1.127 111 T CB 0.994 69.884 68.868 0.036 0.000 0.952 111 T HN 0.567 nan 8.240 nan 0.000 0.540 112 K N 2.040 122.457 120.400 0.027 0.000 2.350 112 K HA 0.139 4.460 4.320 0.002 0.000 0.196 112 K C 1.903 178.520 176.600 0.028 0.000 1.084 112 K CA 0.146 56.448 56.287 0.025 0.000 0.967 112 K CB 0.315 32.827 32.500 0.019 0.000 0.950 112 K HN 0.614 nan 8.250 nan 0.000 0.512 113 K N -0.256 120.164 120.400 0.033 0.000 2.358 113 K HA 0.171 4.493 4.320 0.002 0.000 0.197 113 K C 0.656 177.286 176.600 0.049 0.000 1.025 113 K CA 0.631 56.940 56.287 0.038 0.000 1.104 113 K CB 0.882 33.404 32.500 0.036 0.000 0.855 113 K HN 0.091 nan 8.250 nan 0.000 0.531 114 G N 1.970 110.802 108.800 0.053 0.000 2.182 114 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 114 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 114 G C -0.712 174.229 174.900 0.068 0.000 1.042 114 G CA 0.163 45.302 45.100 0.065 0.000 0.775 114 G HN 0.362 nan 8.290 nan 0.000 0.501 115 K N -0.129 120.311 120.400 0.067 0.000 2.535 115 K HA 0.640 4.962 4.320 0.002 0.000 0.253 115 K C -0.254 176.397 176.600 0.085 0.000 0.953 115 K CA -0.625 55.714 56.287 0.087 0.000 0.863 115 K CB 1.622 34.189 32.500 0.111 0.000 1.111 115 K HN 0.240 nan 8.250 nan 0.000 0.431 116 I N 1.561 122.173 120.570 0.071 0.000 2.465 116 I HA 0.385 4.556 4.170 0.002 0.000 0.291 116 I C 0.412 176.571 176.117 0.070 0.000 1.014 116 I CA -0.816 60.514 61.300 0.051 0.000 1.093 116 I CB 2.165 40.173 38.000 0.013 0.000 1.267 116 I HN 0.596 nan 8.210 nan 0.000 0.431 117 G N 4.680 113.520 108.800 0.066 0.000 2.434 117 G HA2 0.709 4.671 3.960 0.002 0.000 0.330 117 G HA3 0.709 4.671 3.960 0.002 0.000 0.330 117 G C -1.108 173.781 174.900 -0.018 0.000 1.155 117 G CA -0.436 44.713 45.100 0.081 0.000 0.917 117 G HN 0.355 nan 8.290 nan 0.000 0.493 118 V N 1.581 121.473 119.914 -0.036 0.000 2.686 118 V HA 0.556 4.677 4.120 0.002 0.000 0.306 118 V C -0.188 175.867 176.094 -0.065 0.000 1.065 118 V CA -0.617 61.576 62.300 -0.177 0.000 0.894 118 V CB 1.470 33.076 31.823 -0.362 0.000 1.004 118 V HN 0.863 nan 8.190 nan 0.000 0.424 119 I N 1.192 121.743 120.570 -0.031 0.000 2.785 119 I HA 1.102 5.274 4.170 0.002 0.000 0.302 119 I C 0.176 176.424 176.117 0.219 0.000 1.069 119 I CA -0.494 60.873 61.300 0.112 0.000 1.045 119 I CB 2.354 40.421 38.000 0.111 0.000 1.236 119 I HN 0.803 nan 8.210 nan 0.000 0.429 120 G N 2.033 110.991 108.800 0.264 0.000 2.341 120 G HA2 0.448 4.409 3.960 0.002 0.000 0.299 120 G HA3 0.448 4.409 3.960 0.002 0.000 0.299 120 G C -0.752 174.259 174.900 0.184 0.000 1.274 120 G CA -0.109 45.112 45.100 0.201 0.000 0.853 120 G HN 0.908 nan 8.290 nan 0.000 0.493 121 T N -1.599 113.018 114.554 0.106 0.000 2.766 121 T HA 0.377 4.728 4.350 0.002 0.000 0.295 121 T C 1.607 176.361 174.700 0.090 0.000 1.024 121 T CA 0.339 62.498 62.100 0.098 0.000 1.018 121 T CB 1.267 70.178 68.868 0.072 0.000 1.002 121 T HN 0.785 nan 8.240 nan 0.000 0.532 122 V N 2.145 122.105 119.914 0.077 0.000 2.332 122 V HA -0.070 4.051 4.120 0.002 0.000 0.248 122 V C 2.894 179.022 176.094 0.057 0.000 1.055 122 V CA 2.431 64.769 62.300 0.063 0.000 1.038 122 V CB -1.602 30.253 31.823 0.053 0.000 0.651 122 V HN 1.130 nan 8.190 nan 0.000 0.450 123 G N -0.725 108.111 108.800 0.060 0.000 2.418 123 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 123 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 123 G C 1.698 176.632 174.900 0.057 0.000 1.158 123 G CA 1.518 46.649 45.100 0.052 0.000 0.771 123 G HN 0.469 nan 8.290 nan 0.000 0.545 124 T N 1.594 116.195 114.554 0.078 0.000 2.708 124 T HA -0.071 4.280 4.350 0.002 0.000 0.266 124 T C 2.353 177.118 174.700 0.110 0.000 1.037 124 T CA 0.948 63.108 62.100 0.100 0.000 1.146 124 T CB -0.076 68.876 68.868 0.139 0.000 0.865 124 T HN 0.084 nan 8.240 nan 0.000 0.435 125 I N 1.382 122.009 120.570 0.095 0.000 2.252 125 I HA -0.064 4.107 4.170 0.002 0.000 0.245 125 I C 2.519 178.662 176.117 0.043 0.000 1.102 125 I CA 1.179 62.523 61.300 0.073 0.000 1.385 125 I CB -1.266 36.766 38.000 0.053 0.000 1.064 125 I HN 0.237 nan 8.210 nan 0.000 0.414 126 Q N 0.629 120.451 119.800 0.036 0.000 2.291 126 Q HA -0.121 4.221 4.340 0.002 0.000 0.206 126 Q C 2.358 178.368 176.000 0.016 0.000 0.976 126 Q CA 1.592 57.408 55.803 0.021 0.000 0.875 126 Q CB -0.490 28.260 28.738 0.020 0.000 0.927 126 Q HN 0.661 nan 8.270 nan 0.000 0.450 127 S N 0.357 116.070 115.700 0.021 0.000 2.447 127 S HA -0.139 4.332 4.470 0.002 0.000 0.233 127 S C 1.011 175.611 174.600 0.001 0.000 1.006 127 S CA 0.847 59.052 58.200 0.008 0.000 0.957 127 S CB -0.158 63.044 63.200 0.005 0.000 0.773 127 S HN 0.404 nan 8.310 nan 0.000 0.507 128 N N -0.464 118.242 118.700 0.010 0.000 2.708 128 N HA -0.156 4.586 4.740 0.002 0.000 0.251 128 N C 0.611 176.108 175.510 -0.021 0.000 1.123 128 N CA 1.070 54.122 53.050 0.003 0.000 0.739 128 N CB -1.649 36.834 38.487 -0.006 0.000 1.113 128 N HN 0.393 nan 8.380 nan 0.000 0.561 129 M N -1.330 118.242 119.600 -0.047 0.000 2.213 129 M HA -0.128 4.353 4.480 0.002 0.000 0.263 129 M C 1.241 177.400 176.300 -0.236 0.000 1.062 129 M CA 1.498 56.711 55.300 -0.146 0.000 1.105 129 M CB -0.812 31.666 32.600 -0.203 0.000 1.385 129 M HN 0.335 nan 8.290 nan 0.000 0.417 130 Y N 0.478 120.698 120.300 -0.134 0.000 2.163 130 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 130 Y C 2.587 178.370 175.900 -0.196 0.000 1.136 130 Y CA 1.985 59.988 58.100 -0.162 0.000 1.147 130 Y CB -0.536 37.856 38.460 -0.114 0.000 0.987 130 Y HN 0.346 nan 8.280 nan 0.000 0.509 131 E N 0.375 120.550 120.200 -0.042 0.000 2.077 131 E HA -0.222 4.129 4.350 0.002 0.000 0.193 131 E C 1.960 178.407 176.600 -0.254 0.000 0.989 131 E CA 1.362 57.624 56.400 -0.231 0.000 0.800 131 E CB -0.005 29.584 29.700 -0.186 0.000 0.746 131 E HN 0.400 nan 8.360 nan 0.000 0.452 132 K N -0.005 120.325 120.400 -0.117 0.000 2.057 132 K HA -0.117 4.204 4.320 0.002 0.000 0.207 132 K C 2.174 178.738 176.600 -0.061 0.000 1.049 132 K CA 1.032 57.287 56.287 -0.054 0.000 0.931 132 K CB -0.124 32.359 32.500 -0.029 0.000 0.714 132 K HN 0.123 nan 8.250 nan 0.000 0.440 133 A N 1.476 124.210 122.820 -0.144 0.000 1.898 133 A HA -0.112 4.210 4.320 0.002 0.000 0.216 133 A C 2.150 179.690 177.584 -0.074 0.000 1.181 133 A CA 1.148 53.092 52.037 -0.156 0.000 0.620 133 A CB -0.588 18.110 19.000 -0.503 0.000 0.819 133 A HN 0.137 nan 8.150 nan 0.000 0.442 134 L N -1.499 119.660 121.223 -0.106 0.000 2.017 134 L HA -0.216 4.125 4.340 0.002 0.000 0.208 134 L C 2.496 179.363 176.870 -0.004 0.000 1.073 134 L CA 1.710 56.506 54.840 -0.073 0.000 0.745 134 L CB -0.660 41.316 42.059 -0.139 0.000 0.894 134 L HN 0.540 nan 8.230 nan 0.000 0.432 135 H N -1.315 117.734 119.070 -0.036 0.000 2.495 135 H HA -0.159 4.399 4.556 0.002 0.000 0.287 135 H C 2.121 177.413 175.328 -0.060 0.000 1.033 135 H CA 0.700 56.711 56.048 -0.062 0.000 1.307 135 H CB 0.338 30.057 29.762 -0.072 0.000 1.401 135 H HN 0.377 nan 8.280 nan 0.000 0.555 136 E N 0.990 121.240 120.200 0.084 0.000 2.110 136 E HA -0.145 4.206 4.350 0.002 0.000 0.193 136 E C 1.709 178.329 176.600 0.034 0.000 0.988 136 E CA 0.682 57.109 56.400 0.046 0.000 0.804 136 E CB 0.154 29.887 29.700 0.053 0.000 0.745 136 E HN 0.470 nan 8.360 nan 0.000 0.458 137 L N -0.239 121.009 121.223 0.042 0.000 2.249 137 L HA 0.075 4.417 4.340 0.002 0.000 0.207 137 L C 0.487 177.376 176.870 0.032 0.000 1.090 137 L CA 0.334 55.196 54.840 0.036 0.000 0.802 137 L CB 0.444 42.528 42.059 0.042 0.000 0.947 137 L HN 0.032 nan 8.230 nan 0.000 0.453 138 D N -1.793 118.632 120.400 0.041 0.000 2.470 138 D HA 0.111 4.752 4.640 0.002 0.000 0.233 138 D C 0.521 176.815 176.300 -0.009 0.000 1.372 138 D CA -0.151 53.866 54.000 0.029 0.000 0.994 138 D CB 1.448 42.295 40.800 0.078 0.000 1.377 138 D HN -0.221 nan 8.370 nan 0.000 0.586 139 T N 2.067 116.471 114.554 -0.250 0.000 2.881 139 T HA -0.127 4.224 4.350 0.002 0.000 0.270 139 T C 0.903 175.263 174.700 -0.567 0.000 1.068 139 T CA 1.137 62.924 62.100 -0.522 0.000 1.131 139 T CB -0.207 68.198 68.868 -0.772 0.000 0.871 139 T HN 0.445 nan 8.240 nan 0.000 0.479 140 Y N 1.273 121.558 120.300 -0.026 0.000 2.955 140 Y HA 0.473 5.024 4.550 0.002 0.000 0.386 140 Y C 0.166 176.091 175.900 0.041 0.000 1.069 140 Y CA -0.664 57.428 58.100 -0.013 0.000 1.764 140 Y CB -0.594 37.861 38.460 -0.009 0.000 1.646 140 Y HN 0.082 nan 8.280 nan 0.000 0.486 141 L N 0.993 122.327 121.223 0.185 0.000 2.342 141 L HA 0.533 4.875 4.340 0.002 0.000 0.271 141 L C -0.337 176.649 176.870 0.192 0.000 1.008 141 L CA -1.372 53.574 54.840 0.177 0.000 0.818 141 L CB 1.895 44.047 42.059 0.155 0.000 1.296 141 L HN -0.071 nan 8.230 nan 0.000 0.427 142 K N 1.779 122.231 120.400 0.087 0.000 2.265 142 K HA 0.572 4.893 4.320 0.002 0.000 0.267 142 K C -1.376 175.154 176.600 -0.117 0.000 0.994 142 K CA -0.368 55.914 56.287 -0.008 0.000 0.860 142 K CB 1.412 33.901 32.500 -0.017 0.000 1.099 142 K HN 0.282 nan 8.250 nan 0.000 0.448 143 V N 5.400 125.184 119.914 -0.217 0.000 2.448 143 V HA 0.368 4.489 4.120 0.002 0.000 0.295 143 V C -0.670 175.211 176.094 -0.356 0.000 1.025 143 V CA -0.891 61.272 62.300 -0.229 0.000 0.859 143 V CB 1.478 33.171 31.823 -0.216 0.000 0.988 143 V HN 0.740 nan 8.190 nan 0.000 0.431 144 H N 2.384 121.442 119.070 -0.020 0.000 2.595 144 H HA 0.503 5.060 4.556 0.002 0.000 0.313 144 H C -0.594 174.676 175.328 -0.096 0.000 1.023 144 H CA -0.306 55.723 56.048 -0.032 0.000 1.218 144 H CB 1.924 31.742 29.762 0.093 0.000 1.403 144 H HN 0.561 nan 8.280 nan 0.000 0.477 145 S N 4.217 119.811 115.700 -0.176 0.000 2.449 145 S HA 0.354 4.826 4.470 0.002 0.000 0.310 145 S C -0.356 173.996 174.600 -0.413 0.000 1.096 145 S CA -0.701 57.388 58.200 -0.186 0.000 1.095 145 S CB 1.036 64.168 63.200 -0.113 0.000 1.007 145 S HN 0.531 nan 8.310 nan 0.000 0.474 146 H N 0.987 120.071 119.070 0.024 0.000 2.759 146 H HA 0.487 5.045 4.556 0.002 0.000 0.354 146 H C -0.333 175.012 175.328 0.029 0.000 1.074 146 H CA -0.607 55.454 56.048 0.022 0.000 1.226 146 H CB 1.790 31.556 29.762 0.007 0.000 1.648 146 H HN 0.717 nan 8.280 nan 0.000 0.529 147 A N 1.684 124.585 122.820 0.136 0.000 2.363 147 A HA 0.360 4.681 4.320 0.002 0.000 0.270 147 A C 0.116 177.758 177.584 0.097 0.000 1.121 147 A CA -0.339 51.764 52.037 0.109 0.000 0.800 147 A CB 0.083 19.133 19.000 0.082 0.000 1.052 147 A HN 0.791 nan 8.150 nan 0.000 0.493 148 C N 4.553 123.912 119.300 0.099 0.000 3.414 148 C HA 0.318 4.780 4.460 0.002 0.000 0.208 148 C C -1.426 173.605 174.990 0.068 0.000 1.422 148 C CA -0.638 58.401 59.018 0.036 0.000 1.437 148 C CB -0.207 27.498 27.740 -0.058 0.000 1.850 148 C HN 0.777 nan 8.230 nan 0.000 0.481 149 P HA -0.227 nan 4.420 nan 0.000 0.218 149 P C 1.842 179.170 177.300 0.048 0.000 1.154 149 P CA 2.431 65.566 63.100 0.059 0.000 0.872 149 P CB 0.052 31.779 31.700 0.045 0.000 0.790 150 T N -3.655 110.912 114.554 0.021 0.000 2.985 150 T HA -0.011 4.340 4.350 0.002 0.000 0.266 150 T C 1.818 176.524 174.700 0.011 0.000 1.076 150 T CA 0.531 62.640 62.100 0.016 0.000 1.135 150 T CB -1.200 67.664 68.868 -0.006 0.000 0.890 150 T HN -0.004 nan 8.240 nan 0.000 0.480 151 L N 1.115 122.331 121.223 -0.011 0.000 2.043 151 L HA -0.103 4.239 4.340 0.002 0.000 0.212 151 L C 3.361 180.286 176.870 0.092 0.000 1.075 151 L CA 1.628 56.454 54.840 -0.023 0.000 0.752 151 L CB -0.977 40.944 42.059 -0.230 0.000 0.891 151 L HN 0.425 nan 8.230 nan 0.000 0.432 152 A N -0.377 122.511 122.820 0.114 0.000 1.902 152 A HA -0.180 4.141 4.320 0.002 0.000 0.217 152 A C 2.356 179.928 177.584 -0.020 0.000 1.181 152 A CA 2.255 54.232 52.037 -0.099 0.000 0.623 152 A CB -0.849 17.881 19.000 -0.450 0.000 0.818 152 A HN 0.412 nan 8.150 nan 0.000 0.443 153 T N -0.425 114.139 114.554 0.018 0.000 2.821 153 T HA -0.096 4.255 4.350 0.002 0.000 0.267 153 T C 1.846 176.610 174.700 0.106 0.000 1.046 153 T CA 1.389 63.528 62.100 0.066 0.000 1.139 153 T CB -0.382 68.523 68.868 0.061 0.000 0.871 153 T HN 0.141 nan 8.240 nan 0.000 0.454 154 V N 1.207 121.181 119.914 0.099 0.000 2.332 154 V HA -0.158 3.963 4.120 0.002 0.000 0.248 154 V C 2.651 178.813 176.094 0.113 0.000 1.055 154 V CA 1.365 63.731 62.300 0.111 0.000 1.038 154 V CB -0.616 31.222 31.823 0.026 0.000 0.651 154 V HN 0.314 nan 8.190 nan 0.000 0.450 155 V N -0.396 119.604 119.914 0.143 0.000 2.343 155 V HA -0.252 3.870 4.120 0.002 0.000 0.247 155 V C 2.364 178.636 176.094 0.296 0.000 1.051 155 V CA 2.100 64.520 62.300 0.200 0.000 1.036 155 V CB -0.523 31.474 31.823 0.290 0.000 0.654 155 V HN 0.619 nan 8.190 nan 0.000 0.451 156 E N -0.239 120.157 120.200 0.328 0.000 2.216 156 E HA -0.093 4.259 4.350 0.002 0.000 0.192 156 E C 1.429 178.124 176.600 0.159 0.000 0.988 156 E CA 1.203 57.769 56.400 0.276 0.000 0.834 156 E CB -0.008 29.834 29.700 0.237 0.000 0.772 156 E HN 0.732 nan 8.360 nan 0.000 0.479 157 N N -0.779 117.999 118.700 0.130 0.000 2.193 157 N HA 0.118 4.860 4.740 0.002 0.000 0.210 157 N C 0.526 176.074 175.510 0.063 0.000 1.215 157 N CA -0.089 53.010 53.050 0.082 0.000 0.901 157 N CB 0.870 39.392 38.487 0.059 0.000 1.060 157 N HN -0.144 nan 8.380 nan 0.000 0.508 158 R N 0.205 120.757 120.500 0.086 0.000 2.569 158 R HA 0.203 4.545 4.340 0.002 0.000 0.422 158 R C 0.712 177.066 176.300 0.090 0.000 0.980 158 R CA -0.166 55.980 56.100 0.076 0.000 1.164 158 R CB -0.147 30.227 30.300 0.124 0.000 1.520 158 R HN 0.074 nan 8.270 nan 0.000 0.567 159 L N 2.001 123.274 121.223 0.083 0.000 2.187 159 L HA -0.116 4.226 4.340 0.002 0.000 0.213 159 L C 1.662 178.574 176.870 0.069 0.000 1.100 159 L CA 1.926 56.804 54.840 0.062 0.000 0.765 159 L CB 0.051 42.154 42.059 0.073 0.000 0.904 159 L HN 0.026 nan 8.230 nan 0.000 0.437 160 E N -1.067 119.175 120.200 0.069 0.000 2.358 160 E HA -0.077 4.274 4.350 0.002 0.000 0.195 160 E C 0.455 177.097 176.600 0.069 0.000 1.010 160 E CA 0.254 56.694 56.400 0.066 0.000 0.856 160 E CB -0.434 29.297 29.700 0.053 0.000 0.795 160 E HN 0.446 nan 8.360 nan 0.000 0.504 161 D N 1.464 121.908 120.400 0.072 0.000 2.517 161 D HA 0.056 4.697 4.640 0.002 0.000 0.220 161 D C 0.448 176.813 176.300 0.109 0.000 1.158 161 D CA -0.019 54.032 54.000 0.085 0.000 0.992 161 D CB 0.361 41.209 40.800 0.079 0.000 1.058 161 D HN -0.165 nan 8.370 nan 0.000 0.516 162 T N 1.293 115.913 114.554 0.110 0.000 2.699 162 T HA -0.205 4.146 4.350 0.002 0.000 0.268 162 T C 1.836 176.611 174.700 0.124 0.000 1.036 162 T CA 1.648 63.840 62.100 0.154 0.000 1.147 162 T CB 0.059 69.025 68.868 0.162 0.000 0.862 162 T HN 0.496 nan 8.240 nan 0.000 0.446 163 A N 0.130 123.011 122.820 0.103 0.000 1.898 163 A HA -0.065 4.256 4.320 0.002 0.000 0.216 163 A C 2.095 179.717 177.584 0.064 0.000 1.181 163 A CA 1.404 53.490 52.037 0.081 0.000 0.620 163 A CB -0.968 18.079 19.000 0.077 0.000 0.819 163 A HN 0.630 nan 8.150 nan 0.000 0.442 164 Y N 0.268 120.550 120.300 -0.031 0.000 2.200 164 Y HA -0.146 4.406 4.550 0.002 0.000 0.290 164 Y C 2.337 178.171 175.900 -0.110 0.000 1.137 164 Y CA 1.755 59.822 58.100 -0.055 0.000 1.163 164 Y CB -0.007 38.426 38.460 -0.045 0.000 0.988 164 Y HN 0.089 nan 8.280 nan 0.000 0.518 165 V N -0.547 119.266 119.914 -0.168 0.000 2.295 165 V HA -0.320 3.801 4.120 0.002 0.000 0.246 165 V C 2.221 178.025 176.094 -0.482 0.000 1.049 165 V CA 2.400 64.442 62.300 -0.430 0.000 1.024 165 V CB -1.105 30.335 31.823 -0.638 0.000 0.648 165 V HN 0.450 nan 8.190 nan 0.000 0.447 166 T N -0.835 113.562 114.554 -0.261 0.000 2.720 166 T HA -0.289 4.063 4.350 0.002 0.000 0.268 166 T C 1.967 176.584 174.700 -0.138 0.000 1.037 166 T CA 1.900 63.954 62.100 -0.077 0.000 1.144 166 T CB -0.240 68.679 68.868 0.085 0.000 0.864 166 T HN 0.373 nan 8.240 nan 0.000 0.444 167 Q N 0.515 120.204 119.800 -0.185 0.000 2.119 167 Q HA -0.057 4.285 4.340 0.002 0.000 0.201 167 Q C 2.441 178.281 176.000 -0.266 0.000 0.972 167 Q CA 1.298 56.984 55.803 -0.195 0.000 0.847 167 Q CB -0.179 28.447 28.738 -0.186 0.000 0.903 167 Q HN 0.328 nan 8.270 nan 0.000 0.433 168 Q N -0.867 118.686 119.800 -0.412 0.000 2.123 168 Q HA -0.044 4.297 4.340 0.002 0.000 0.199 168 Q C 2.148 177.983 176.000 -0.275 0.000 0.966 168 Q CA 1.108 56.678 55.803 -0.389 0.000 0.845 168 Q CB -0.284 28.143 28.738 -0.519 0.000 0.907 168 Q HN 0.284 nan 8.270 nan 0.000 0.439 169 V N 1.304 121.054 119.914 -0.273 0.000 2.427 169 V HA -0.226 3.895 4.120 0.002 0.000 0.248 169 V C 2.443 178.444 176.094 -0.155 0.000 1.051 169 V CA 1.794 63.965 62.300 -0.214 0.000 1.048 169 V CB -0.470 31.243 31.823 -0.184 0.000 0.666 169 V HN 0.343 nan 8.190 nan 0.000 0.456 170 K N -0.127 120.193 120.400 -0.133 0.000 2.026 170 K HA -0.248 4.073 4.320 0.002 0.000 0.208 170 K C 2.234 178.767 176.600 -0.111 0.000 1.048 170 K CA 1.850 58.076 56.287 -0.102 0.000 0.929 170 K CB -0.142 32.308 32.500 -0.083 0.000 0.713 170 K HN 0.507 nan 8.250 nan 0.000 0.439 171 Q N -0.400 119.325 119.800 -0.126 0.000 2.079 171 Q HA -0.112 4.230 4.340 0.002 0.000 0.200 171 Q C 2.119 178.050 176.000 -0.116 0.000 0.974 171 Q CA 1.391 57.126 55.803 -0.113 0.000 0.840 171 Q CB -0.094 28.575 28.738 -0.115 0.000 0.898 171 Q HN 0.442 nan 8.270 nan 0.000 0.430 172 A N 0.620 123.359 122.820 -0.136 0.000 1.930 172 A HA -0.098 4.223 4.320 0.002 0.000 0.217 172 A C 1.867 179.367 177.584 -0.140 0.000 1.175 172 A CA 0.997 52.954 52.037 -0.133 0.000 0.627 172 A CB -0.348 18.551 19.000 -0.169 0.000 0.815 172 A HN 0.287 nan 8.150 nan 0.000 0.443 173 L N -0.225 120.911 121.223 -0.144 0.000 2.592 173 L HA 0.120 4.461 4.340 0.002 0.000 0.227 173 L C 2.148 178.924 176.870 -0.156 0.000 1.127 173 L CA -0.141 54.611 54.840 -0.147 0.000 0.884 173 L CB -0.145 41.840 42.059 -0.123 0.000 1.065 173 L HN 0.424 nan 8.230 nan 0.000 0.457 174 L N 1.383 122.521 121.223 -0.142 0.000 2.013 174 L HA -0.191 4.150 4.340 0.002 0.000 0.212 174 L C -0.284 176.480 176.870 -0.176 0.000 1.073 174 L CA 2.235 56.995 54.840 -0.132 0.000 0.753 174 L CB -1.129 40.866 42.059 -0.106 0.000 0.890 174 L HN 0.224 nan 8.230 nan 0.000 0.432 175 P HA -0.174 nan 4.420 nan 0.000 0.216 175 P C 1.923 178.980 177.300 -0.406 0.000 1.150 175 P CA 1.331 64.214 63.100 -0.362 0.000 0.837 175 P CB 0.077 31.429 31.700 -0.580 0.000 0.786 176 L N -1.222 119.776 121.223 -0.376 0.000 2.313 176 L HA -0.062 4.279 4.340 0.002 0.000 0.214 176 L C 2.272 179.043 176.870 -0.165 0.000 1.119 176 L CA 1.656 56.349 54.840 -0.245 0.000 0.809 176 L CB -1.225 40.746 42.059 -0.147 0.000 0.933 176 L HN 0.134 nan 8.230 nan 0.000 0.449 177 T N -3.525 110.942 114.554 -0.146 0.000 3.007 177 T HA -0.153 4.198 4.350 0.002 0.000 0.270 177 T C 1.636 176.275 174.700 -0.101 0.000 1.107 177 T CA 0.781 62.819 62.100 -0.104 0.000 1.118 177 T CB -0.123 68.692 68.868 -0.088 0.000 0.889 177 T HN 0.275 nan 8.240 nan 0.000 0.506 178 K N 0.533 120.858 120.400 -0.125 0.000 2.400 178 K HA 0.163 4.484 4.320 0.002 0.000 0.194 178 K C 0.465 176.990 176.600 -0.126 0.000 1.033 178 K CA 0.294 56.517 56.287 -0.107 0.000 1.021 178 K CB 0.313 32.752 32.500 -0.101 0.000 0.808 178 K HN 0.428 nan 8.250 nan 0.000 0.505 179 E N 1.217 121.308 120.200 -0.181 0.000 2.222 179 E HA 0.062 4.414 4.350 0.002 0.000 0.272 179 E C -0.960 175.547 176.600 -0.155 0.000 0.982 179 E CA -0.449 55.791 56.400 -0.265 0.000 0.842 179 E CB 1.283 30.640 29.700 -0.571 0.000 1.144 179 E HN -0.055 nan 8.360 nan 0.000 0.397 180 D N 2.285 122.626 120.400 -0.099 0.000 2.393 180 D HA 0.276 4.917 4.640 0.002 0.000 0.232 180 D C -0.492 175.836 176.300 0.046 0.000 1.192 180 D CA -0.286 53.709 54.000 -0.008 0.000 0.882 180 D CB -0.477 40.340 40.800 0.029 0.000 1.038 180 D HN 0.401 nan 8.370 nan 0.000 0.499 181 I N 0.205 120.793 120.570 0.030 0.000 2.969 181 I HA 0.575 4.747 4.170 0.002 0.000 0.307 181 I C -0.448 175.690 176.117 0.035 0.000 1.149 181 I CA -0.883 60.456 61.300 0.065 0.000 1.008 181 I CB 2.533 40.578 38.000 0.075 0.000 1.232 181 I HN -0.035 nan 8.210 nan 0.000 0.435 182 D N 0.791 121.214 120.400 0.038 0.000 2.520 182 D HA 0.203 4.845 4.640 0.002 0.000 0.223 182 D C -0.169 176.143 176.300 0.020 0.000 1.186 182 D CA -0.010 54.004 54.000 0.023 0.000 0.821 182 D CB 0.782 41.596 40.800 0.023 0.000 1.072 182 D HN 0.590 nan 8.370 nan 0.000 0.518 183 T N 0.544 115.113 114.554 0.025 0.000 2.956 183 T HA 0.538 4.889 4.350 0.002 0.000 0.312 183 T C -1.643 173.065 174.700 0.014 0.000 1.151 183 T CA -0.662 61.449 62.100 0.018 0.000 1.024 183 T CB 2.211 71.092 68.868 0.022 0.000 1.140 183 T HN 0.094 nan 8.240 nan 0.000 0.473 184 L N 3.417 124.642 121.223 0.003 0.000 2.406 184 L HA 0.682 5.023 4.340 0.002 0.000 0.272 184 L C -1.463 175.395 176.870 -0.019 0.000 0.980 184 L CA -0.568 54.268 54.840 -0.007 0.000 0.831 184 L CB 1.077 43.133 42.059 -0.005 0.000 1.253 184 L HN 0.684 nan 8.230 nan 0.000 0.406 185 I N 5.856 126.389 120.570 -0.063 0.000 2.325 185 I HA 0.228 4.399 4.170 0.002 0.000 0.291 185 I C -0.181 175.895 176.117 -0.067 0.000 1.019 185 I CA -0.402 60.845 61.300 -0.089 0.000 1.302 185 I CB 1.068 38.938 38.000 -0.216 0.000 1.401 185 I HN 0.481 nan 8.210 nan 0.000 0.485 186 L N 6.965 128.200 121.223 0.020 0.000 2.404 186 L HA 0.203 4.544 4.340 0.002 0.000 0.277 186 L C 1.267 178.157 176.870 0.032 0.000 1.184 186 L CA -0.179 54.738 54.840 0.128 0.000 1.013 186 L CB -0.016 42.138 42.059 0.159 0.000 1.318 186 L HN 0.798 nan 8.230 nan 0.000 0.435 187 G N 1.795 110.572 108.800 -0.038 0.000 3.452 187 G HA2 0.200 4.161 3.960 0.002 0.000 0.258 187 G HA3 0.200 4.161 3.960 0.002 0.000 0.258 187 G C -0.151 174.679 174.900 -0.116 0.000 1.305 187 G CA -0.072 44.997 45.100 -0.053 0.000 1.514 187 G HN 0.604 nan 8.290 nan 0.000 0.593 188 C N -0.083 119.011 119.300 -0.344 0.000 3.090 188 C HA 0.492 4.953 4.460 0.002 0.000 0.347 188 C C 1.904 176.706 174.990 -0.313 0.000 1.147 188 C CA 0.201 58.904 59.018 -0.524 0.000 1.305 188 C CB 0.856 27.745 27.740 -1.418 0.000 1.692 188 C HN 0.517 nan 8.230 nan 0.000 0.506 189 T N 0.732 115.254 114.554 -0.054 0.000 2.803 189 T HA -0.199 4.152 4.350 0.002 0.000 0.269 189 T C 1.079 175.838 174.700 0.099 0.000 1.052 189 T CA 2.196 64.343 62.100 0.078 0.000 1.136 189 T CB -0.428 68.545 68.868 0.175 0.000 0.864 189 T HN 0.900 nan 8.240 nan 0.000 0.467 190 H N -0.369 118.661 119.070 -0.067 0.000 2.544 190 H HA 0.239 4.796 4.556 0.002 0.000 0.269 190 H C 1.564 176.951 175.328 0.099 0.000 0.970 190 H CA 0.222 56.294 56.048 0.041 0.000 1.219 190 H CB -0.403 29.455 29.762 0.160 0.000 1.421 190 H HN 0.357 nan 8.280 nan 0.000 0.555 191 Y N 0.126 120.478 120.300 0.086 0.000 2.333 191 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 191 Y C -0.661 175.219 175.900 -0.033 0.000 1.144 191 Y CA -0.321 57.788 58.100 0.015 0.000 1.228 191 Y CB -1.635 36.833 38.460 0.015 0.000 0.985 191 Y HN 0.283 nan 8.280 nan 0.000 0.542 192 P HA -0.149 nan 4.420 nan 0.000 0.219 192 P C 1.648 178.909 177.300 -0.065 0.000 1.146 192 P CA 1.145 64.243 63.100 -0.002 0.000 0.808 192 P CB 0.023 31.695 31.700 -0.047 0.000 0.779 193 L N -1.705 119.434 121.223 -0.140 0.000 2.549 193 L HA -0.047 4.294 4.340 0.002 0.000 0.229 193 L C 1.611 178.458 176.870 -0.038 0.000 1.158 193 L CA 1.553 56.268 54.840 -0.208 0.000 0.842 193 L CB -1.011 40.802 42.059 -0.409 0.000 0.952 193 L HN 0.150 nan 8.230 nan 0.000 0.452 194 L N -1.575 119.668 121.223 0.033 0.000 2.906 194 L HA 0.096 4.437 4.340 0.002 0.000 0.255 194 L C 1.971 178.919 176.870 0.129 0.000 1.166 194 L CA -0.106 54.811 54.840 0.129 0.000 0.977 194 L CB 0.258 42.320 42.059 0.006 0.000 1.313 194 L HN 0.141 nan 8.230 nan 0.000 0.549 195 E N 0.891 121.122 120.200 0.051 0.000 2.086 195 E HA -0.248 4.104 4.350 0.002 0.000 0.200 195 E C 1.963 178.560 176.600 -0.005 0.000 1.012 195 E CA 2.026 58.437 56.400 0.018 0.000 0.812 195 E CB 0.199 29.895 29.700 -0.007 0.000 0.743 195 E HN 0.399 nan 8.360 nan 0.000 0.453 196 S N -0.546 115.123 115.700 -0.051 0.000 2.370 196 S HA -0.169 4.302 4.470 0.002 0.000 0.226 196 S C 1.656 176.158 174.600 -0.163 0.000 1.033 196 S CA 1.384 59.495 58.200 -0.149 0.000 1.011 196 S CB -0.433 62.605 63.200 -0.270 0.000 0.852 196 S HN 0.390 nan 8.310 nan 0.000 0.457 197 Y N 1.373 121.635 120.300 -0.064 0.000 2.200 197 Y HA -0.022 4.530 4.550 0.002 0.000 0.290 197 Y C 2.178 178.031 175.900 -0.078 0.000 1.137 197 Y CA 0.805 58.863 58.100 -0.071 0.000 1.163 197 Y CB -0.469 37.941 38.460 -0.083 0.000 0.988 197 Y HN 0.191 nan 8.280 nan 0.000 0.518 198 I N 0.088 120.709 120.570 0.085 0.000 2.179 198 I HA -0.319 3.853 4.170 0.002 0.000 0.242 198 I C 2.170 178.279 176.117 -0.013 0.000 1.088 198 I CA 1.522 62.826 61.300 0.006 0.000 1.357 198 I CB -0.386 37.603 38.000 -0.019 0.000 1.051 198 I HN 0.178 nan 8.210 nan 0.000 0.409 199 K N 0.699 121.088 120.400 -0.018 0.000 2.063 199 K HA -0.249 4.073 4.320 0.002 0.000 0.208 199 K C 2.144 178.724 176.600 -0.034 0.000 1.048 199 K CA 1.422 57.691 56.287 -0.029 0.000 0.928 199 K CB -0.182 32.296 32.500 -0.037 0.000 0.713 199 K HN 0.034 nan 8.250 nan 0.000 0.442 200 K N 1.758 122.135 120.400 -0.040 0.000 2.097 200 K HA -0.197 4.125 4.320 0.002 0.000 0.206 200 K C 1.911 178.495 176.600 -0.028 0.000 1.049 200 K CA 1.668 57.931 56.287 -0.040 0.000 0.933 200 K CB -0.052 32.417 32.500 -0.052 0.000 0.717 200 K HN -0.004 nan 8.250 nan 0.000 0.442 201 E N -0.074 120.113 120.200 -0.021 0.000 2.112 201 E HA 0.001 4.352 4.350 0.002 0.000 0.190 201 E C 1.656 178.233 176.600 -0.038 0.000 0.979 201 E CA 1.173 57.556 56.400 -0.029 0.000 0.814 201 E CB -0.008 29.672 29.700 -0.033 0.000 0.762 201 E HN 0.396 nan 8.360 nan 0.000 0.460 202 L N -1.054 120.147 121.223 -0.036 0.000 2.416 202 L HA 0.312 4.654 4.340 0.002 0.000 0.216 202 L C 1.026 177.878 176.870 -0.031 0.000 1.098 202 L CA 0.186 55.004 54.840 -0.037 0.000 0.840 202 L CB -0.198 41.840 42.059 -0.036 0.000 0.981 202 L HN 0.289 nan 8.230 nan 0.000 0.462 203 G N 0.164 108.947 108.800 -0.028 0.000 2.663 203 G HA2 -0.176 3.785 3.960 0.002 0.000 0.686 203 G HA3 -0.176 3.785 3.960 0.002 0.000 0.686 203 G C 0.209 175.096 174.900 -0.021 0.000 1.288 203 G CA -0.478 44.607 45.100 -0.025 0.000 0.836 203 G HN 0.057 nan 8.290 nan 0.000 0.584 204 E N -0.083 120.105 120.200 -0.020 0.000 2.265 204 E HA -0.085 4.267 4.350 0.002 0.000 0.196 204 E C 1.420 178.013 176.600 -0.012 0.000 0.996 204 E CA 1.338 57.728 56.400 -0.016 0.000 0.832 204 E CB 0.000 29.691 29.700 -0.016 0.000 0.756 204 E HN 0.566 nan 8.360 nan 0.000 0.491 205 D N 0.540 120.933 120.400 -0.011 0.000 2.349 205 D HA 0.003 4.645 4.640 0.002 0.000 0.224 205 D C 0.035 176.333 176.300 -0.004 0.000 1.029 205 D CA 0.240 54.236 54.000 -0.006 0.000 0.879 205 D CB 0.639 41.435 40.800 -0.006 0.000 0.906 205 D HN -0.063 nan 8.370 nan 0.000 0.528 206 V N 1.226 121.136 119.914 -0.006 0.000 2.378 206 V HA 0.167 4.288 4.120 0.002 0.000 0.288 206 V C 0.339 176.431 176.094 -0.003 0.000 1.016 206 V CA -0.622 61.676 62.300 -0.003 0.000 0.840 206 V CB 1.881 33.699 31.823 -0.008 0.000 0.994 206 V HN -0.139 nan 8.190 nan 0.000 0.431 207 T N 6.676 121.232 114.554 0.003 0.000 2.794 207 T HA 0.509 4.860 4.350 0.002 0.000 0.296 207 T C 0.075 174.778 174.700 0.005 0.000 0.949 207 T CA 0.103 62.205 62.100 0.004 0.000 1.101 207 T CB 0.262 69.135 68.868 0.008 0.000 0.905 207 T HN 0.391 nan 8.240 nan 0.000 0.516 208 I N 4.718 125.290 120.570 0.003 0.000 2.315 208 I HA 0.287 4.458 4.170 0.002 0.000 0.291 208 I C -0.020 176.105 176.117 0.013 0.000 1.006 208 I CA -0.758 60.546 61.300 0.007 0.000 1.265 208 I CB 0.794 38.797 38.000 0.005 0.000 1.387 208 I HN 0.328 nan 8.210 nan 0.000 0.475 209 I N 5.153 125.733 120.570 0.017 0.000 2.342 209 I HA 0.134 4.305 4.170 0.002 0.000 0.291 209 I C 0.598 176.735 176.117 0.033 0.000 1.010 209 I CA 0.070 61.385 61.300 0.024 0.000 1.308 209 I CB 1.431 39.447 38.000 0.026 0.000 1.400 209 I HN 0.504 nan 8.210 nan 0.000 0.488 210 S N 4.038 119.759 115.700 0.035 0.000 2.475 210 S HA 0.224 4.695 4.470 0.002 0.000 0.281 210 S C 1.195 175.825 174.600 0.050 0.000 1.198 210 S CA -0.428 57.797 58.200 0.040 0.000 1.063 210 S CB 0.944 64.161 63.200 0.029 0.000 0.972 210 S HN 0.605 nan 8.310 nan 0.000 0.486 211 S N 4.337 120.073 115.700 0.059 0.000 2.382 211 S HA -0.081 4.390 4.470 0.002 0.000 0.228 211 S C 2.196 176.835 174.600 0.064 0.000 1.027 211 S CA 1.290 59.536 58.200 0.076 0.000 0.991 211 S CB -0.575 62.677 63.200 0.086 0.000 0.823 211 S HN 0.894 nan 8.310 nan 0.000 0.469 212 A N 1.468 124.320 122.820 0.054 0.000 1.877 212 A HA -0.161 4.161 4.320 0.002 0.000 0.216 212 A C 2.048 179.660 177.584 0.047 0.000 1.186 212 A CA 1.728 53.797 52.037 0.054 0.000 0.620 212 A CB -0.682 18.347 19.000 0.048 0.000 0.822 212 A HN 0.583 nan 8.150 nan 0.000 0.443 213 E N -0.442 119.782 120.200 0.039 0.000 2.077 213 E HA -0.219 4.132 4.350 0.002 0.000 0.193 213 E C 1.697 178.320 176.600 0.037 0.000 0.989 213 E CA 1.380 57.801 56.400 0.034 0.000 0.800 213 E CB -0.042 29.674 29.700 0.028 0.000 0.746 213 E HN 0.567 nan 8.360 nan 0.000 0.452 214 E N -0.240 119.986 120.200 0.043 0.000 2.216 214 E HA -0.070 4.281 4.350 0.002 0.000 0.192 214 E C 2.070 178.699 176.600 0.047 0.000 0.988 214 E CA 0.988 57.416 56.400 0.045 0.000 0.834 214 E CB -0.217 29.516 29.700 0.054 0.000 0.772 214 E HN 0.242 nan 8.360 nan 0.000 0.479 215 T N 1.225 115.809 114.554 0.051 0.000 2.904 215 T HA 0.003 4.354 4.350 0.002 0.000 0.267 215 T C 1.950 176.674 174.700 0.041 0.000 1.059 215 T CA 1.119 63.249 62.100 0.049 0.000 1.137 215 T CB -0.052 68.849 68.868 0.055 0.000 0.879 215 T HN 0.249 nan 8.240 nan 0.000 0.467 216 A N 1.126 123.970 122.820 0.040 0.000 1.930 216 A HA 0.061 4.383 4.320 0.002 0.000 0.217 216 A C 2.247 179.849 177.584 0.030 0.000 1.175 216 A CA 1.000 53.058 52.037 0.035 0.000 0.627 216 A CB -0.684 18.337 19.000 0.035 0.000 0.815 216 A HN 0.536 nan 8.150 nan 0.000 0.443 217 I N -0.781 119.807 120.570 0.030 0.000 2.439 217 I HA -0.182 3.989 4.170 0.002 0.000 0.251 217 I C 2.274 178.405 176.117 0.024 0.000 1.139 217 I CA 1.816 63.132 61.300 0.026 0.000 1.438 217 I CB -0.063 37.952 38.000 0.025 0.000 1.085 217 I HN 0.526 nan 8.210 nan 0.000 0.427 218 E N 0.602 120.818 120.200 0.027 0.000 2.077 218 E HA -0.283 4.069 4.350 0.002 0.000 0.193 218 E C 2.100 178.711 176.600 0.018 0.000 0.989 218 E CA 1.500 57.914 56.400 0.022 0.000 0.800 218 E CB -0.211 29.506 29.700 0.029 0.000 0.746 218 E HN 0.448 nan 8.360 nan 0.000 0.452 219 L N 0.397 121.632 121.223 0.020 0.000 2.012 219 L HA -0.161 4.180 4.340 0.002 0.000 0.210 219 L C 2.395 179.274 176.870 0.016 0.000 1.073 219 L CA 2.323 57.173 54.840 0.016 0.000 0.748 219 L CB -1.093 40.977 42.059 0.018 0.000 0.891 219 L HN 0.185 nan 8.230 nan 0.000 0.431 220 S N -1.530 114.182 115.700 0.019 0.000 2.359 220 S HA -0.239 4.232 4.470 0.002 0.000 0.224 220 S C 1.942 176.555 174.600 0.023 0.000 1.035 220 S CA 2.069 60.280 58.200 0.019 0.000 1.018 220 S CB -0.572 62.640 63.200 0.020 0.000 0.876 220 S HN 0.693 nan 8.310 nan 0.000 0.448 221 T N 2.214 116.783 114.554 0.024 0.000 2.684 221 T HA -0.016 4.336 4.350 0.002 0.000 0.267 221 T C 1.741 176.472 174.700 0.052 0.000 1.036 221 T CA 1.691 63.809 62.100 0.029 0.000 1.148 221 T CB -0.379 68.496 68.868 0.013 0.000 0.863 221 T HN 0.421 nan 8.240 nan 0.000 0.436 222 I N 0.491 121.086 120.570 0.041 0.000 2.286 222 I HA -0.077 4.094 4.170 0.002 0.000 0.245 222 I C 2.227 178.385 176.117 0.068 0.000 1.104 222 I CA 0.988 62.329 61.300 0.068 0.000 1.397 222 I CB -0.342 37.679 38.000 0.034 0.000 1.072 222 I HN 0.181 nan 8.210 nan 0.000 0.417 223 L N 0.077 121.314 121.223 0.023 0.000 2.046 223 L HA -0.254 4.088 4.340 0.002 0.000 0.208 223 L C 2.647 179.513 176.870 -0.006 0.000 1.077 223 L CA 1.482 56.315 54.840 -0.013 0.000 0.747 223 L CB -0.572 41.472 42.059 -0.025 0.000 0.896 223 L HN 0.339 nan 8.230 nan 0.000 0.432 224 Q N -0.615 119.199 119.800 0.022 0.000 2.123 224 Q HA -0.258 4.083 4.340 0.002 0.000 0.199 224 Q C 2.215 178.236 176.000 0.035 0.000 0.966 224 Q CA 1.515 57.330 55.803 0.021 0.000 0.845 224 Q CB -0.029 28.727 28.738 0.029 0.000 0.907 224 Q HN 0.505 nan 8.270 nan 0.000 0.439 225 H N 0.517 119.578 119.070 -0.015 0.000 2.352 225 H HA -0.069 4.488 4.556 0.002 0.000 0.299 225 H C 1.262 176.582 175.328 -0.014 0.000 1.097 225 H CA 1.881 57.922 56.048 -0.011 0.000 1.311 225 H CB 0.259 30.015 29.762 -0.010 0.000 1.377 225 H HN 0.050 nan 8.280 nan 0.000 0.504 226 K N -0.270 120.033 120.400 -0.162 0.000 2.486 226 K HA 0.094 4.415 4.320 0.002 0.000 0.194 226 K C 0.971 177.486 176.600 -0.142 0.000 1.033 226 K CA 0.709 56.876 56.287 -0.200 0.000 1.004 226 K CB 0.083 32.532 32.500 -0.085 0.000 0.798 226 K HN 0.577 nan 8.250 nan 0.000 0.495 227 G N 2.861 111.598 108.800 -0.105 0.000 2.198 227 G HA2 -0.231 3.730 3.960 0.002 0.000 0.257 227 G HA3 -0.231 3.730 3.960 0.002 0.000 0.257 227 G C 0.425 175.287 174.900 -0.064 0.000 1.042 227 G CA 0.532 45.589 45.100 -0.070 0.000 0.791 227 G HN 0.516 nan 8.290 nan 0.000 0.502 228 I N -2.714 117.800 120.570 -0.092 0.000 3.707 228 I HA 0.534 4.706 4.170 0.002 0.000 0.330 228 I C 0.622 176.671 176.117 -0.113 0.000 1.572 228 I CA -0.925 60.289 61.300 -0.144 0.000 1.104 228 I CB 0.174 37.970 38.000 -0.340 0.000 1.240 228 I HN 0.001 nan 8.210 nan 0.000 0.475 229 L N 2.543 123.731 121.223 -0.059 0.000 2.456 229 L HA 0.470 4.811 4.340 0.002 0.000 0.272 229 L C 1.097 177.953 176.870 -0.024 0.000 1.189 229 L CA -0.090 54.729 54.840 -0.034 0.000 0.846 229 L CB 0.813 42.862 42.059 -0.016 0.000 1.111 229 L HN 0.413 nan 8.230 nan 0.000 0.475 230 A N 1.807 124.620 122.820 -0.012 0.000 2.313 230 A HA 0.294 4.615 4.320 0.002 0.000 0.261 230 A C 0.244 177.827 177.584 -0.001 0.000 1.090 230 A CA -0.279 51.755 52.037 -0.004 0.000 0.807 230 A CB 0.307 19.314 19.000 0.012 0.000 1.055 230 A HN 0.845 nan 8.150 nan 0.000 0.492 231 D N -0.118 120.279 120.400 -0.004 0.000 2.513 231 D HA -0.002 4.639 4.640 0.002 0.000 0.222 231 D C -0.192 176.111 176.300 0.005 0.000 1.210 231 D CA -0.449 53.551 54.000 -0.000 0.000 0.825 231 D CB -0.374 40.423 40.800 -0.006 0.000 1.037 231 D HN 0.276 nan 8.370 nan 0.000 0.506 232 N N 1.756 120.462 118.700 0.010 0.000 2.438 232 N HA -0.038 4.704 4.740 0.002 0.000 0.267 232 N C 1.073 176.593 175.510 0.017 0.000 1.222 232 N CA -0.191 52.869 53.050 0.016 0.000 0.930 232 N CB 0.661 39.162 38.487 0.024 0.000 1.083 232 N HN 0.031 nan 8.380 nan 0.000 0.476 233 L N 2.489 123.720 121.223 0.013 0.000 2.217 233 L HA -0.052 4.289 4.340 0.002 0.000 0.211 233 L C 0.597 177.473 176.870 0.009 0.000 1.107 233 L CA 1.219 56.066 54.840 0.012 0.000 0.783 233 L CB -0.862 41.202 42.059 0.009 0.000 0.919 233 L HN 0.671 nan 8.230 nan 0.000 0.442 234 N N -0.336 118.366 118.700 0.003 0.000 2.752 234 N HA 0.238 4.980 4.740 0.002 0.000 0.260 234 N C -2.873 172.616 175.510 -0.034 0.000 1.562 234 N CA -1.173 51.870 53.050 -0.011 0.000 0.788 234 N CB 0.864 39.343 38.487 -0.012 0.000 1.192 234 N HN 0.047 nan 8.380 nan 0.000 0.503 235 P HA 0.297 nan 4.420 nan 0.000 0.274 235 P C -0.576 176.554 177.300 -0.284 0.000 1.256 235 P CA -0.216 62.814 63.100 -0.116 0.000 0.795 235 P CB 1.664 33.324 31.700 -0.067 0.000 1.038 236 K N 0.309 120.504 120.400 -0.341 0.000 2.328 236 K HA 0.460 4.781 4.320 0.002 0.000 0.246 236 K C -0.289 175.981 176.600 -0.550 0.000 0.955 236 K CA -0.729 55.312 56.287 -0.410 0.000 0.817 236 K CB 1.450 33.859 32.500 -0.151 0.000 1.208 236 K HN 0.593 nan 8.250 nan 0.000 0.432 237 H N 1.363 120.455 119.070 0.037 0.000 2.621 237 H HA 0.450 5.008 4.556 0.002 0.000 0.360 237 H C -0.316 174.958 175.328 -0.090 0.000 1.163 237 H CA -0.765 55.253 56.048 -0.050 0.000 1.194 237 H CB 1.476 31.242 29.762 0.007 0.000 1.649 237 H HN 0.227 nan 8.280 nan 0.000 0.532 238 R N 1.797 122.184 120.500 -0.189 0.000 2.599 238 R HA 0.422 4.764 4.340 0.002 0.000 0.295 238 R C -1.055 174.886 176.300 -0.599 0.000 0.963 238 R CA -0.703 55.230 56.100 -0.278 0.000 0.883 238 R CB 1.318 31.500 30.300 -0.196 0.000 1.171 238 R HN 0.407 nan 8.270 nan 0.000 0.450 239 F N 2.148 121.829 119.950 -0.447 0.000 2.532 239 F HA 0.560 5.089 4.527 0.002 0.000 0.321 239 F C -0.296 175.063 175.800 -0.735 0.000 1.089 239 F CA -0.689 57.089 58.000 -0.370 0.000 0.926 239 F CB 1.514 40.333 39.000 -0.302 0.000 1.168 239 F HN 0.281 nan 8.300 nan 0.000 0.459 240 F N 0.393 120.360 119.950 0.027 0.000 2.576 240 F HA 0.666 5.194 4.527 0.002 0.000 0.313 240 F C 0.041 175.670 175.800 -0.285 0.000 1.078 240 F CA -0.839 57.085 58.000 -0.127 0.000 0.921 240 F CB 2.470 41.418 39.000 -0.087 0.000 1.232 240 F HN 0.311 nan 8.300 nan 0.000 0.459 241 T N -0.848 113.615 114.554 -0.152 0.000 2.900 241 T HA 0.381 4.732 4.350 0.002 0.000 0.303 241 T C 0.435 175.074 174.700 -0.101 0.000 1.142 241 T CA -0.141 61.851 62.100 -0.180 0.000 1.007 241 T CB 1.436 70.122 68.868 -0.304 0.000 1.156 241 T HN 0.775 nan 8.240 nan 0.000 0.490 242 T N 0.408 114.918 114.554 -0.072 0.000 3.081 242 T HA 0.373 4.724 4.350 0.002 0.000 0.250 242 T C 1.126 175.808 174.700 -0.031 0.000 1.100 242 T CA 0.366 62.423 62.100 -0.072 0.000 1.038 242 T CB 0.011 68.828 68.868 -0.086 0.000 0.962 242 T HN 0.679 nan 8.240 nan 0.000 0.516 243 G N 1.156 109.958 108.800 0.003 0.000 2.641 243 G HA2 0.453 4.414 3.960 0.002 0.000 0.239 243 G HA3 0.453 4.414 3.960 0.002 0.000 0.239 243 G C -0.463 174.453 174.900 0.027 0.000 1.402 243 G CA -0.553 44.561 45.100 0.024 0.000 1.046 243 G HN 0.318 nan 8.290 nan 0.000 0.565 244 S N -1.163 114.561 115.700 0.040 0.000 2.525 244 S HA 0.084 4.555 4.470 0.002 0.000 0.285 244 S C 1.470 176.104 174.600 0.057 0.000 1.283 244 S CA -0.494 57.727 58.200 0.036 0.000 1.072 244 S CB 0.872 64.091 63.200 0.031 0.000 0.867 244 S HN 0.342 nan 8.310 nan 0.000 0.492 245 V N 5.332 125.265 119.914 0.031 0.000 2.358 245 V HA -0.130 3.991 4.120 0.002 0.000 0.246 245 V C 2.676 178.803 176.094 0.056 0.000 1.047 245 V CA 2.216 64.531 62.300 0.026 0.000 1.035 245 V CB -1.080 30.743 31.823 -0.000 0.000 0.658 245 V HN 1.044 nan 8.190 nan 0.000 0.452 246 S N -0.638 115.084 115.700 0.036 0.000 2.382 246 S HA -0.220 4.251 4.470 0.002 0.000 0.228 246 S C 2.165 176.795 174.600 0.051 0.000 1.027 246 S CA 1.742 59.960 58.200 0.030 0.000 0.991 246 S CB -0.609 62.592 63.200 0.002 0.000 0.823 246 S HN 0.500 nan 8.310 nan 0.000 0.469 247 S N 0.742 116.473 115.700 0.053 0.000 2.356 247 S HA -0.076 4.395 4.470 0.002 0.000 0.223 247 S C 1.508 176.134 174.600 0.043 0.000 1.032 247 S CA 1.130 59.360 58.200 0.051 0.000 1.005 247 S CB -0.784 62.438 63.200 0.037 0.000 0.867 247 S HN 0.585 nan 8.310 nan 0.000 0.449 248 F N 1.939 121.835 119.950 -0.090 0.000 2.102 248 F HA -0.075 4.453 4.527 0.002 0.000 0.298 248 F C 2.352 178.028 175.800 -0.205 0.000 1.105 248 F CA 2.086 59.989 58.000 -0.161 0.000 1.239 248 F CB -0.294 38.631 39.000 -0.125 0.000 0.991 248 F HN 0.315 nan 8.300 nan 0.000 0.474 249 E N -1.244 119.049 120.200 0.154 0.000 2.085 249 E HA -0.324 4.027 4.350 0.002 0.000 0.194 249 E C 1.973 178.541 176.600 -0.053 0.000 0.994 249 E CA 1.557 57.978 56.400 0.035 0.000 0.801 249 E CB -0.370 29.353 29.700 0.039 0.000 0.743 249 E HN 0.533 nan 8.360 nan 0.000 0.453 250 H N 0.661 119.657 119.070 -0.123 0.000 2.326 250 H HA -0.042 4.515 4.556 0.002 0.000 0.301 250 H C 1.889 177.084 175.328 -0.222 0.000 1.081 250 H CA 1.619 57.584 56.048 -0.138 0.000 1.334 250 H CB -0.121 29.583 29.762 -0.098 0.000 1.385 250 H HN 0.069 nan 8.280 nan 0.000 0.504 251 I N 0.133 120.436 120.570 -0.446 0.000 2.226 251 I HA -0.234 3.937 4.170 0.002 0.000 0.245 251 I C 2.737 178.388 176.117 -0.776 0.000 1.100 251 I CA 0.980 61.861 61.300 -0.699 0.000 1.374 251 I CB -0.566 36.915 38.000 -0.864 0.000 1.057 251 I HN 0.410 nan 8.210 nan 0.000 0.413 252 A N 0.585 122.971 122.820 -0.723 0.000 1.883 252 A HA -0.304 4.018 4.320 0.002 0.000 0.217 252 A C 2.318 179.632 177.584 -0.449 0.000 1.186 252 A CA 2.221 53.874 52.037 -0.640 0.000 0.624 252 A CB -0.752 17.905 19.000 -0.571 0.000 0.822 252 A HN 0.532 nan 8.150 nan 0.000 0.444 253 E N -0.473 119.514 120.200 -0.354 0.000 2.110 253 E HA -0.209 4.142 4.350 0.002 0.000 0.193 253 E C 2.232 178.704 176.600 -0.214 0.000 0.988 253 E CA 1.005 57.247 56.400 -0.263 0.000 0.804 253 E CB -0.084 29.525 29.700 -0.153 0.000 0.745 253 E HN 0.555 nan 8.360 nan 0.000 0.458 254 R N -0.395 119.964 120.500 -0.235 0.000 2.075 254 R HA -0.134 4.208 4.340 0.002 0.000 0.232 254 R C 2.028 178.367 176.300 0.064 0.000 1.126 254 R CA 1.444 57.482 56.100 -0.103 0.000 0.963 254 R CB -0.412 29.812 30.300 -0.127 0.000 0.858 254 R HN 0.344 nan 8.270 nan 0.000 0.435 255 W N 1.033 122.164 121.300 -0.282 0.000 2.409 255 W HA 0.050 4.711 4.660 0.002 0.000 0.299 255 W C 2.094 178.461 176.519 -0.253 0.000 1.203 255 W CA 0.524 57.720 57.345 -0.250 0.000 1.298 255 W CB -0.711 28.576 29.460 -0.287 0.000 1.127 255 W HN -0.016 nan 8.180 nan 0.000 0.528 256 L N -0.858 120.287 121.223 -0.130 0.000 2.209 256 L HA 0.213 4.555 4.340 0.002 0.000 0.207 256 L C 2.003 178.718 176.870 -0.259 0.000 1.094 256 L CA 1.165 55.809 54.840 -0.327 0.000 0.790 256 L CB -0.945 40.626 42.059 -0.815 0.000 0.932 256 L HN 0.255 nan 8.230 nan 0.000 0.447 257 G N -0.477 108.204 108.800 -0.198 0.000 2.175 257 G HA2 -0.292 3.669 3.960 0.002 0.000 0.244 257 G HA3 -0.292 3.669 3.960 0.002 0.000 0.244 257 G C 0.001 174.943 174.900 0.069 0.000 0.982 257 G CA 0.189 45.274 45.100 -0.024 0.000 0.641 257 G HN 0.451 nan 8.290 nan 0.000 0.527 258 Y N -1.927 118.352 120.300 -0.034 0.000 2.689 258 Y HA 0.761 5.312 4.550 0.002 0.000 0.333 258 Y C -0.313 175.554 175.900 -0.055 0.000 1.208 258 Y CA -1.662 56.419 58.100 -0.031 0.000 1.055 258 Y CB 0.452 38.903 38.460 -0.015 0.000 1.304 258 Y HN 0.183 nan 8.280 nan 0.000 0.455 259 Q N 2.731 122.626 119.800 0.158 0.000 2.299 259 Q HA 0.648 4.989 4.340 0.002 0.000 0.246 259 Q C -0.455 175.617 176.000 0.120 0.000 0.935 259 Q CA -0.718 55.117 55.803 0.052 0.000 0.887 259 Q CB 2.181 30.950 28.738 0.053 0.000 1.223 259 Q HN 0.723 nan 8.270 nan 0.000 0.439 260 I N -2.715 117.845 120.570 -0.015 0.000 3.108 260 I HA 0.520 4.691 4.170 0.002 0.000 0.312 260 I C -0.556 175.574 176.117 0.021 0.000 1.095 260 I CA -1.224 60.081 61.300 0.008 0.000 1.000 260 I CB 2.182 40.008 38.000 -0.290 0.000 1.229 260 I HN 0.257 nan 8.210 nan 0.000 0.454 261 S N 2.254 118.017 115.700 0.106 0.000 2.448 261 S HA 0.497 4.968 4.470 0.002 0.000 0.279 261 S C -0.236 174.366 174.600 0.003 0.000 1.195 261 S CA -0.510 57.723 58.200 0.055 0.000 1.051 261 S CB 0.628 63.862 63.200 0.057 0.000 0.948 261 S HN 0.376 nan 8.310 nan 0.000 0.493 262 V N 4.254 124.125 119.914 -0.071 0.000 2.588 262 V HA 0.523 4.645 4.120 0.002 0.000 0.304 262 V C -0.379 175.623 176.094 -0.153 0.000 1.042 262 V CA -0.831 61.370 62.300 -0.164 0.000 0.877 262 V CB 2.033 33.766 31.823 -0.150 0.000 0.996 262 V HN 0.739 nan 8.190 nan 0.000 0.425 263 D N 1.514 121.788 120.400 -0.210 0.000 2.490 263 D HA 0.478 5.119 4.640 0.002 0.000 0.232 263 D C -0.537 175.804 176.300 0.069 0.000 1.053 263 D CA -0.183 53.806 54.000 -0.018 0.000 0.914 263 D CB 2.529 43.397 40.800 0.114 0.000 1.431 263 D HN 0.780 nan 8.370 nan 0.000 0.483 264 C N -0.099 119.253 119.300 0.087 0.000 2.459 264 C HA 0.839 5.300 4.460 0.002 0.000 0.374 264 C C 0.279 175.309 174.990 0.065 0.000 1.241 264 C CA -0.562 58.485 59.018 0.047 0.000 2.352 264 C CB 0.637 28.391 27.740 0.023 0.000 2.490 264 C HN 0.357 nan 8.230 nan 0.000 0.583 265 V N 1.753 121.643 119.914 -0.040 0.000 3.012 265 V HA 0.593 4.714 4.120 0.002 0.000 0.307 265 V C -1.853 174.162 176.094 -0.131 0.000 1.166 265 V CA -0.143 62.074 62.300 -0.138 0.000 0.974 265 V CB 2.254 33.788 31.823 -0.482 0.000 1.040 265 V HN 1.034 nan 8.190 nan 0.000 0.428 266 D N 4.807 125.150 120.400 -0.095 0.000 2.278 266 D HA 0.639 5.280 4.640 0.002 0.000 0.245 266 D C -0.673 175.588 176.300 -0.065 0.000 1.052 266 D CA 0.131 54.091 54.000 -0.066 0.000 0.834 266 D CB 1.939 42.723 40.800 -0.026 0.000 1.194 266 D HN 0.561 nan 8.370 nan 0.000 0.481 267 L N 3.209 124.391 121.223 -0.068 0.000 2.346 267 L HA 0.517 4.858 4.340 0.002 0.000 0.274 267 L C -1.944 174.914 176.870 -0.021 0.000 1.007 267 L CA -1.735 53.082 54.840 -0.038 0.000 0.818 267 L CB 1.780 43.805 42.059 -0.057 0.000 1.284 267 L HN 0.179 nan 8.230 nan 0.000 0.424 268 P HA 0.164 nan 4.420 nan 0.000 0.274 268 P C -0.423 176.903 177.300 0.043 0.000 1.231 268 P CA -0.389 62.737 63.100 0.043 0.000 0.790 268 P CB 1.231 32.965 31.700 0.056 0.000 0.951 269 V N 3.436 123.391 119.914 0.069 0.000 2.872 269 V HA -0.005 4.116 4.120 0.002 0.000 0.307 269 V C 1.124 177.245 176.094 0.045 0.000 1.072 269 V CA 0.275 62.620 62.300 0.075 0.000 1.148 269 V CB -0.680 31.209 31.823 0.109 0.000 0.954 269 V HN 0.992 nan 8.190 nan 0.000 0.490 270 K N 0.000 120.420 120.400 0.034 0.000 2.780 270 K HA 0.000 4.321 4.320 0.002 0.000 0.191 270 K CA 0.000 56.298 56.287 0.018 0.000 0.838 270 K CB 0.000 32.505 32.500 0.009 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543