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 1ru4_1_A DATA FIRST_RESID 26 DATA SEQUENCE ADcSSDLTSG ISTKRIYYVA PNGNSSNNGS SFNAPMSFSA AMAAVNPGEL DATA SEQUENCE ILLKPGTYTI PYTQGKGNTI TFNKSGKDGA PIYVAAANcG RAVFDFSFPD DATA SEQUENCE SQWVQASYGF YVTGDYWYFK GVEVTRAGYQ GAYVIGSHNT FENTAFHHNR DATA SEQUENCE NTGLEINNGG SYNTVINSDA YRNYDPKKNG SMADGFGPKQ KQGPGNRFVG DATA SEQUENCE CRAWENSDDG FDLFDSPQKV VIENSWAFRN GINYWNDSAF AGNGNGFKLG DATA SEQUENCE GNQAVGNHRI TRSVAFGNVS KGFDQNNNAG GVTVINNTSY KNGINYGFGS DATA SEQUENCE NVQSGQKHYF RNNVSLSASV TVSNADAKSN SWDTGPAASA SDFVSLDTSL DATA SEQUENCE ATVSRDNDGT LPETSLFRLS ANSKLINAGT KESNISYSGS APDLGAFERN 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.620 177.584 0.060 0.000 1.274 26 A CA 0.000 52.073 52.037 0.060 0.000 0.836 26 A CB 0.000 19.034 19.000 0.057 0.000 0.831 27 D N 0.643 121.075 120.400 0.052 0.000 2.412 27 D HA 0.413 5.054 4.640 0.001 0.000 0.224 27 D C 0.738 177.070 176.300 0.053 0.000 1.093 27 D CA 0.157 54.188 54.000 0.052 0.000 0.850 27 D CB 0.588 41.414 40.800 0.043 0.000 1.046 27 D HN 0.839 nan 8.370 nan 0.000 0.507 28 c N 2.177 120.813 118.600 0.060 0.000 2.668 28 c HA 0.281 4.852 4.570 0.001 0.000 0.301 28 c C 2.024 176.152 174.090 0.062 0.000 1.351 28 c CA -0.003 56.362 56.329 0.059 0.000 1.757 28 c CB -1.728 40.821 42.510 0.065 0.000 2.179 28 c HN 0.504 nan 8.230 nan 0.000 0.586 29 S N 2.002 117.738 115.700 0.060 0.000 2.442 29 S HA -0.165 4.306 4.470 0.001 0.000 0.236 29 S C 1.700 176.337 174.600 0.061 0.000 1.007 29 S CA 1.670 59.907 58.200 0.062 0.000 0.965 29 S CB -0.774 62.459 63.200 0.055 0.000 0.773 29 S HN 0.910 nan 8.310 nan 0.000 0.504 30 S N 0.285 116.017 115.700 0.053 0.000 2.562 30 S HA 0.099 4.570 4.470 0.001 0.000 0.221 30 S C 0.222 174.854 174.600 0.053 0.000 0.975 30 S CA 0.054 58.285 58.200 0.051 0.000 0.918 30 S CB -0.390 62.835 63.200 0.041 0.000 0.772 30 S HN 0.440 nan 8.310 nan 0.000 0.531 31 D N 1.294 121.727 120.400 0.055 0.000 2.359 31 D HA 0.251 4.892 4.640 0.001 0.000 0.230 31 D C 0.836 177.175 176.300 0.065 0.000 1.118 31 D CA -0.585 53.444 54.000 0.049 0.000 0.844 31 D CB 1.249 42.071 40.800 0.036 0.000 1.059 31 D HN 0.113 nan 8.370 nan 0.000 0.493 32 L N 4.059 125.326 121.223 0.073 0.000 2.021 32 L HA -0.182 4.158 4.340 0.001 0.000 0.215 32 L C 2.007 178.925 176.870 0.081 0.000 1.074 32 L CA 2.540 57.444 54.840 0.107 0.000 0.760 32 L CB -0.891 41.235 42.059 0.111 0.000 0.889 32 L HN 0.604 nan 8.230 nan 0.000 0.433 33 T N -4.135 110.431 114.554 0.021 0.000 3.219 33 T HA 0.153 4.503 4.350 0.001 0.000 0.249 33 T C 0.780 175.472 174.700 -0.014 0.000 1.099 33 T CA 0.420 62.505 62.100 -0.024 0.000 0.988 33 T CB -0.548 68.262 68.868 -0.097 0.000 0.999 33 T HN 0.398 nan 8.240 nan 0.000 0.550 34 S N 0.512 116.230 115.700 0.030 0.000 3.614 34 S HA -0.104 4.366 4.470 0.001 0.000 0.360 34 S C 1.527 176.138 174.600 0.018 0.000 1.023 34 S CA 0.852 59.081 58.200 0.049 0.000 1.114 34 S CB -1.950 61.304 63.200 0.091 0.000 0.907 34 S HN 1.851 nan 8.310 nan 0.000 0.470 35 G N -0.627 108.165 108.800 -0.015 0.000 2.176 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.253 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.253 35 G C 0.046 174.875 174.900 -0.118 0.000 0.979 35 G CA 0.122 45.200 45.100 -0.036 0.000 0.641 35 G HN 0.731 nan 8.290 nan 0.000 0.530 36 I N 1.999 122.453 120.570 -0.194 0.000 2.365 36 I HA 0.404 4.575 4.170 0.001 0.000 0.291 36 I C 0.310 176.218 176.117 -0.348 0.000 1.004 36 I CA -0.342 60.717 61.300 -0.402 0.000 1.311 36 I CB 1.670 39.304 38.000 -0.610 0.000 1.401 36 I HN 0.043 nan 8.210 nan 0.000 0.491 37 S N 4.051 119.541 115.700 -0.351 0.000 2.438 37 S HA 0.474 4.944 4.470 0.001 0.000 0.293 37 S C -0.129 174.323 174.600 -0.247 0.000 1.141 37 S CA -0.406 57.660 58.200 -0.224 0.000 1.080 37 S CB 1.236 64.358 63.200 -0.130 0.000 0.978 37 S HN 0.707 nan 8.310 nan 0.000 0.479 38 T N 1.361 115.805 114.554 -0.184 0.000 2.900 38 T HA 0.375 4.726 4.350 0.001 0.000 0.303 38 T C 0.518 175.167 174.700 -0.085 0.000 1.142 38 T CA -0.800 61.224 62.100 -0.126 0.000 1.007 38 T CB 1.023 69.797 68.868 -0.157 0.000 1.156 38 T HN 0.609 nan 8.240 nan 0.000 0.490 39 K N 1.528 121.895 120.400 -0.056 0.000 2.379 39 K HA 0.315 4.636 4.320 0.001 0.000 0.194 39 K C 0.602 177.152 176.600 -0.083 0.000 1.031 39 K CA -0.162 56.090 56.287 -0.058 0.000 1.037 39 K CB 0.438 32.914 32.500 -0.040 0.000 0.824 39 K HN 0.226 nan 8.250 nan 0.000 0.516 40 R N 1.089 121.523 120.500 -0.110 0.000 2.536 40 R HA 0.390 4.731 4.340 0.001 0.000 0.269 40 R C -2.035 174.102 176.300 -0.273 0.000 1.113 40 R CA -0.449 55.529 56.100 -0.205 0.000 0.948 40 R CB 1.030 31.193 30.300 -0.229 0.000 1.237 40 R HN 0.181 nan 8.270 nan 0.000 0.441 41 I N 4.931 125.297 120.570 -0.340 0.000 2.378 41 I HA 0.376 4.547 4.170 0.001 0.000 0.291 41 I C -0.753 175.100 176.117 -0.441 0.000 0.992 41 I CA -0.941 60.142 61.300 -0.361 0.000 1.154 41 I CB 1.587 39.333 38.000 -0.424 0.000 1.315 41 I HN 0.602 nan 8.210 nan 0.000 0.448 42 Y N 5.432 125.668 120.300 -0.107 0.000 2.417 42 Y HA 0.361 4.911 4.550 0.001 0.000 0.336 42 Y C -0.526 175.356 175.900 -0.031 0.000 0.961 42 Y CA -0.654 57.445 58.100 -0.002 0.000 1.215 42 Y CB 0.581 39.060 38.460 0.032 0.000 1.120 42 Y HN 0.353 nan 8.280 nan 0.000 0.499 43 Y N 2.472 122.807 120.300 0.057 0.000 2.436 43 Y HA 0.388 4.939 4.550 0.001 0.000 0.336 43 Y C 0.089 176.120 175.900 0.219 0.000 1.049 43 Y CA -0.374 57.710 58.100 -0.026 0.000 1.294 43 Y CB 0.476 38.731 38.460 -0.342 0.000 1.179 43 Y HN 0.256 nan 8.280 nan 0.000 0.520 44 V N 2.948 123.170 119.914 0.513 0.000 2.823 44 V HA 0.925 5.045 4.120 0.001 0.000 0.312 44 V C -0.350 176.114 176.094 0.615 0.000 1.072 44 V CA -0.906 61.706 62.300 0.520 0.000 0.937 44 V CB 1.787 33.907 31.823 0.494 0.000 1.013 44 V HN 0.841 nan 8.190 nan 0.000 0.430 45 A N 4.378 127.497 122.820 0.497 0.000 2.566 45 A HA 0.863 5.183 4.320 0.001 0.000 0.292 45 A C -2.618 175.077 177.584 0.185 0.000 1.112 45 A CA -1.396 50.843 52.037 0.336 0.000 0.707 45 A CB 1.651 20.779 19.000 0.213 0.000 1.302 45 A HN 0.549 nan 8.150 nan 0.000 0.409 46 P HA -0.132 nan 4.420 nan 0.000 0.216 46 P C 0.708 177.955 177.300 -0.088 0.000 1.150 46 P CA 1.749 64.620 63.100 -0.383 0.000 0.837 46 P CB 0.087 31.432 31.700 -0.591 0.000 0.786 47 N N -1.018 117.659 118.700 -0.038 0.000 2.276 47 N HA 0.071 4.811 4.740 0.001 0.000 0.212 47 N C 0.654 176.205 175.510 0.067 0.000 1.127 47 N CA -0.060 52.996 53.050 0.010 0.000 0.834 47 N CB -0.840 37.644 38.487 -0.005 0.000 1.014 47 N HN -0.106 nan 8.380 nan 0.000 0.491 48 G N 0.540 109.411 108.800 0.119 0.000 2.491 48 G HA2 0.316 4.276 3.960 0.001 0.000 0.238 48 G HA3 0.316 4.276 3.960 0.001 0.000 0.238 48 G C -0.158 174.818 174.900 0.126 0.000 1.277 48 G CA -0.352 44.840 45.100 0.154 0.000 0.851 48 G HN 0.710 nan 8.290 nan 0.000 0.573 49 N N -2.249 116.517 118.700 0.110 0.000 3.039 49 N HA 0.341 5.082 4.740 0.001 0.000 0.257 49 N C 0.869 176.426 175.510 0.079 0.000 1.497 49 N CA -0.164 52.938 53.050 0.087 0.000 0.861 49 N CB 0.856 39.383 38.487 0.066 0.000 1.479 49 N HN 0.318 nan 8.380 nan 0.000 0.547 50 S N -1.065 114.673 115.700 0.063 0.000 2.469 50 S HA -0.183 4.288 4.470 0.001 0.000 0.238 50 S C 1.320 175.950 174.600 0.049 0.000 0.998 50 S CA 1.035 59.268 58.200 0.054 0.000 0.957 50 S CB -0.964 62.262 63.200 0.043 0.000 0.764 50 S HN 0.720 nan 8.310 nan 0.000 0.514 51 S N 1.249 116.978 115.700 0.048 0.000 2.650 51 S HA 0.205 4.676 4.470 0.001 0.000 0.219 51 S C 0.240 174.867 174.600 0.046 0.000 0.960 51 S CA -0.649 57.576 58.200 0.042 0.000 0.925 51 S CB -0.424 62.798 63.200 0.036 0.000 0.775 51 S HN 0.479 nan 8.310 nan 0.000 0.525 52 N N 2.166 120.902 118.700 0.059 0.000 2.312 52 N HA 0.291 5.032 4.740 0.001 0.000 0.296 52 N C -0.409 175.147 175.510 0.077 0.000 1.193 52 N CA -0.528 52.561 53.050 0.066 0.000 0.773 52 N CB 1.572 40.109 38.487 0.083 0.000 1.435 52 N HN 0.357 nan 8.380 nan 0.000 0.484 53 N N -0.561 118.183 118.700 0.075 0.000 2.205 53 N HA 0.099 4.839 4.740 0.001 0.000 0.201 53 N C 0.796 176.384 175.510 0.130 0.000 1.128 53 N CA 0.256 53.360 53.050 0.090 0.000 0.867 53 N CB 0.201 38.726 38.487 0.063 0.000 0.996 53 N HN 0.798 nan 8.380 nan 0.000 0.503 54 G N 0.571 109.453 108.800 0.137 0.000 2.198 54 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 54 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 54 G C 0.776 175.778 174.900 0.170 0.000 1.042 54 G CA 0.724 45.944 45.100 0.200 0.000 0.791 54 G HN 0.683 nan 8.290 nan 0.000 0.502 55 S N -1.415 114.303 115.700 0.029 0.000 2.496 55 S HA 0.501 4.971 4.470 0.001 0.000 0.224 55 S C 1.047 175.412 174.600 -0.392 0.000 0.996 55 S CA 1.260 59.421 58.200 -0.064 0.000 0.927 55 S CB 0.137 63.299 63.200 -0.063 0.000 0.774 55 S HN 2.256 nan 8.310 nan 0.000 0.524 56 S N -1.012 114.322 115.700 -0.611 0.000 2.655 56 S HA 0.516 4.987 4.470 0.001 0.000 0.266 56 S C -0.302 173.910 174.600 -0.647 0.000 1.149 56 S CA -0.938 56.524 58.200 -1.229 0.000 0.818 56 S CB -0.681 62.146 63.200 -0.621 0.000 1.130 56 S HN 0.046 nan 8.310 nan 0.000 0.476 57 F N 1.460 121.207 119.950 -0.339 0.000 2.699 57 F HA 0.147 4.674 4.527 0.001 0.000 0.298 57 F C 2.003 177.794 175.800 -0.015 0.000 1.154 57 F CA 0.064 58.062 58.000 -0.004 0.000 1.457 57 F CB -0.060 38.996 39.000 0.092 0.000 1.106 57 F HN 0.506 nan 8.300 nan 0.000 0.585 58 N N 0.295 119.037 118.700 0.070 0.000 2.422 58 N HA 0.096 4.837 4.740 0.001 0.000 0.181 58 N C 0.635 176.168 175.510 0.039 0.000 1.080 58 N CA 0.544 53.623 53.050 0.049 0.000 0.893 58 N CB 0.469 38.959 38.487 0.005 0.000 0.973 58 N HN 0.099 nan 8.380 nan 0.000 0.456 59 A N 1.482 124.319 122.820 0.027 0.000 3.308 59 A HA 0.288 4.609 4.320 0.001 0.000 0.275 59 A C -2.627 175.013 177.584 0.093 0.000 0.950 59 A CA -0.982 51.081 52.037 0.044 0.000 0.987 59 A CB 0.570 19.575 19.000 0.008 0.000 1.146 59 A HN -0.118 nan 8.150 nan 0.000 0.488 60 P HA 0.259 nan 4.420 nan 0.000 0.276 60 P C 0.043 177.468 177.300 0.208 0.000 1.230 60 P CA 0.064 63.312 63.100 0.247 0.000 0.776 60 P CB 0.983 32.877 31.700 0.323 0.000 0.888 61 M N 1.367 121.106 119.600 0.233 0.000 2.494 61 M HA 0.495 4.975 4.480 0.001 0.000 0.300 61 M C 0.263 176.699 176.300 0.228 0.000 1.189 61 M CA -0.649 54.769 55.300 0.195 0.000 0.982 61 M CB 1.009 33.716 32.600 0.178 0.000 1.534 61 M HN 0.274 nan 8.290 nan 0.000 0.488 62 S N 0.261 116.075 115.700 0.191 0.000 2.614 62 S HA 0.194 4.665 4.470 0.001 0.000 0.265 62 S C 0.503 175.267 174.600 0.273 0.000 1.303 62 S CA -0.635 57.706 58.200 0.234 0.000 1.000 62 S CB 0.618 63.924 63.200 0.177 0.000 0.935 62 S HN 0.734 nan 8.310 nan 0.000 0.551 63 F N 2.226 122.297 119.950 0.202 0.000 2.134 63 F HA -0.093 4.434 4.527 0.001 0.000 0.299 63 F C 2.680 178.546 175.800 0.110 0.000 1.097 63 F CA 1.992 60.105 58.000 0.188 0.000 1.264 63 F CB -0.951 38.202 39.000 0.256 0.000 1.001 63 F HN 0.773 nan 8.300 nan 0.000 0.479 64 S N 0.464 116.216 115.700 0.087 0.000 2.382 64 S HA -0.161 4.309 4.470 0.001 0.000 0.228 64 S C 2.297 176.835 174.600 -0.104 0.000 1.027 64 S CA 0.900 59.070 58.200 -0.051 0.000 0.991 64 S CB -1.299 61.933 63.200 0.052 0.000 0.823 64 S HN 0.421 nan 8.310 nan 0.000 0.469 65 A N 2.189 124.988 122.820 -0.035 0.000 1.898 65 A HA 0.324 4.645 4.320 0.001 0.000 0.216 65 A C 2.547 180.052 177.584 -0.132 0.000 1.181 65 A CA 1.722 53.732 52.037 -0.046 0.000 0.620 65 A CB -1.464 17.549 19.000 0.022 0.000 0.819 65 A HN 0.853 nan 8.150 nan 0.000 0.442 66 A N -0.831 121.896 122.820 -0.156 0.000 1.902 66 A HA -0.104 4.217 4.320 0.001 0.000 0.217 66 A C 2.182 179.524 177.584 -0.404 0.000 1.181 66 A CA 1.838 53.699 52.037 -0.293 0.000 0.623 66 A CB -0.489 18.433 19.000 -0.130 0.000 0.818 66 A HN 0.426 nan 8.150 nan 0.000 0.443 67 M N -0.391 118.962 119.600 -0.411 0.000 2.149 67 M HA -0.161 4.320 4.480 0.001 0.000 0.261 67 M C 2.473 178.638 176.300 -0.225 0.000 1.064 67 M CA 1.627 56.713 55.300 -0.355 0.000 1.102 67 M CB -1.283 31.023 32.600 -0.489 0.000 1.369 67 M HN 0.514 nan 8.290 nan 0.000 0.408 68 A N -0.229 122.468 122.820 -0.205 0.000 1.930 68 A HA 0.083 4.403 4.320 0.001 0.000 0.217 68 A C 2.340 179.830 177.584 -0.156 0.000 1.175 68 A CA 1.844 53.798 52.037 -0.139 0.000 0.627 68 A CB -0.622 18.319 19.000 -0.098 0.000 0.815 68 A HN 0.483 nan 8.150 nan 0.000 0.443 69 A N -0.893 121.776 122.820 -0.252 0.000 1.984 69 A HA 0.346 4.666 4.320 0.001 0.000 0.214 69 A C 1.215 178.597 177.584 -0.337 0.000 1.173 69 A CA 0.634 52.503 52.037 -0.279 0.000 0.673 69 A CB -0.799 18.002 19.000 -0.332 0.000 0.830 69 A HN 0.597 nan 8.150 nan 0.000 0.453 70 V N 1.958 121.575 119.914 -0.496 0.000 2.694 70 V HA 0.093 4.214 4.120 0.001 0.000 0.306 70 V C -0.559 175.462 176.094 -0.122 0.000 1.054 70 V CA 0.170 62.280 62.300 -0.317 0.000 1.161 70 V CB 0.236 31.906 31.823 -0.255 0.000 0.916 70 V HN 0.585 nan 8.190 nan 0.000 0.490 71 N N 5.272 123.960 118.700 -0.021 0.000 2.469 71 N HA 0.535 5.276 4.740 0.001 0.000 0.286 71 N C -2.887 172.568 175.510 -0.092 0.000 1.275 71 N CA -1.536 51.479 53.050 -0.058 0.000 0.790 71 N CB 1.955 40.435 38.487 -0.011 0.000 1.446 71 N HN 0.340 nan 8.380 nan 0.000 0.501 72 P HA 0.052 nan 4.420 nan 0.000 0.262 72 P C 0.683 177.919 177.300 -0.107 0.000 1.182 72 P CA 1.074 64.069 63.100 -0.175 0.000 0.761 72 P CB 0.179 31.773 31.700 -0.177 0.000 0.795 73 G N 1.774 110.511 108.800 -0.106 0.000 2.199 73 G HA2 -0.226 3.734 3.960 0.001 0.000 0.254 73 G HA3 -0.226 3.734 3.960 0.001 0.000 0.254 73 G C 0.100 175.075 174.900 0.125 0.000 0.982 73 G CA -0.187 44.925 45.100 0.019 0.000 0.632 73 G HN 0.544 nan 8.290 nan 0.000 0.529 74 E N -0.743 119.516 120.200 0.098 0.000 2.254 74 E HA 0.725 5.076 4.350 0.001 0.000 0.261 74 E C -0.601 176.134 176.600 0.224 0.000 1.051 74 E CA -0.886 55.600 56.400 0.143 0.000 0.902 74 E CB 1.873 31.692 29.700 0.198 0.000 1.168 74 E HN 0.328 nan 8.360 nan 0.000 0.423 75 L N 1.248 122.584 121.223 0.189 0.000 2.381 75 L HA 0.419 4.759 4.340 0.001 0.000 0.274 75 L C -1.423 175.583 176.870 0.227 0.000 0.988 75 L CA -0.244 54.708 54.840 0.186 0.000 0.824 75 L CB 1.359 43.430 42.059 0.020 0.000 1.263 75 L HN 0.477 nan 8.230 nan 0.000 0.410 76 I N 6.002 126.722 120.570 0.250 0.000 2.281 76 I HA 0.197 4.367 4.170 0.001 0.000 0.293 76 I C -0.645 175.618 176.117 0.244 0.000 1.085 76 I CA -0.433 61.028 61.300 0.268 0.000 1.257 76 I CB 1.068 39.234 38.000 0.276 0.000 1.430 76 I HN 0.465 nan 8.210 nan 0.000 0.489 77 L N 8.651 129.961 121.223 0.145 0.000 2.261 77 L HA 0.406 4.746 4.340 0.001 0.000 0.289 77 L C -0.453 176.620 176.870 0.337 0.000 1.059 77 L CA -0.011 54.909 54.840 0.133 0.000 0.816 77 L CB 0.583 42.546 42.059 -0.160 0.000 1.191 77 L HN 0.405 nan 8.230 nan 0.000 0.431 78 L N 5.272 126.722 121.223 0.378 0.000 2.276 78 L HA 0.396 4.736 4.340 0.001 0.000 0.286 78 L C 0.441 177.560 176.870 0.414 0.000 1.061 78 L CA -0.539 54.552 54.840 0.418 0.000 0.807 78 L CB 0.829 43.037 42.059 0.248 0.000 1.177 78 L HN 0.568 nan 8.230 nan 0.000 0.429 79 K N 4.731 125.355 120.400 0.373 0.000 2.412 79 K HA 0.189 4.509 4.320 0.001 0.000 0.281 79 K C -2.286 174.364 176.600 0.084 0.000 1.027 79 K CA -1.356 54.869 56.287 -0.103 0.000 0.989 79 K CB 0.712 33.018 32.500 -0.324 0.000 0.935 79 K HN 0.200 nan 8.250 nan 0.000 0.475 80 P HA 0.067 nan 4.420 nan 0.000 0.265 80 P C -0.343 176.968 177.300 0.018 0.000 1.193 80 P CA 0.222 63.364 63.100 0.069 0.000 0.765 80 P CB 0.987 32.707 31.700 0.033 0.000 0.823 81 G N 1.348 110.178 108.800 0.048 0.000 2.351 81 G HA2 0.239 4.200 3.960 0.001 0.000 0.279 81 G HA3 0.239 4.200 3.960 0.001 0.000 0.279 81 G C -1.511 173.342 174.900 -0.078 0.000 1.297 81 G CA -0.549 44.510 45.100 -0.069 0.000 0.886 81 G HN 0.354 nan 8.290 nan 0.000 0.493 82 T N 0.769 115.192 114.554 -0.218 0.000 2.779 82 T HA 0.593 4.944 4.350 0.001 0.000 0.280 82 T C -1.419 173.026 174.700 -0.426 0.000 0.987 82 T CA 0.021 62.005 62.100 -0.193 0.000 0.966 82 T CB 1.010 69.807 68.868 -0.118 0.000 0.933 82 T HN 0.368 nan 8.240 nan 0.000 0.442 83 Y N 1.899 121.968 120.300 -0.384 0.000 2.417 83 Y HA 0.349 4.899 4.550 0.001 0.000 0.336 83 Y C 0.940 176.645 175.900 -0.325 0.000 0.961 83 Y CA -0.860 56.973 58.100 -0.444 0.000 1.215 83 Y CB 0.789 38.687 38.460 -0.938 0.000 1.120 83 Y HN 0.488 nan 8.280 nan 0.000 0.499 84 T N 5.524 120.004 114.554 -0.123 0.000 2.733 84 T HA 0.446 4.797 4.350 0.001 0.000 0.294 84 T C -0.124 174.536 174.700 -0.066 0.000 0.956 84 T CA -0.409 61.636 62.100 -0.092 0.000 0.987 84 T CB 0.063 68.891 68.868 -0.066 0.000 0.920 84 T HN 0.230 nan 8.240 nan 0.000 0.470 85 I N 6.365 126.864 120.570 -0.117 0.000 2.315 85 I HA 0.308 4.478 4.170 0.001 0.000 0.291 85 I C -2.133 174.007 176.117 0.038 0.000 1.006 85 I CA -2.508 58.758 61.300 -0.057 0.000 1.265 85 I CB 0.650 38.536 38.000 -0.191 0.000 1.387 85 I HN 0.338 nan 8.210 nan 0.000 0.475 86 P HA -0.041 nan 4.420 nan 0.000 0.266 86 P C -1.286 176.068 177.300 0.090 0.000 1.195 86 P CA 0.120 63.257 63.100 0.061 0.000 0.768 86 P CB 0.211 31.929 31.700 0.030 0.000 0.838 87 Y N 2.111 122.364 120.300 -0.080 0.000 2.361 87 Y HA 0.572 5.123 4.550 0.001 0.000 0.332 87 Y C -0.720 175.066 175.900 -0.190 0.000 1.101 87 Y CA -0.183 57.792 58.100 -0.209 0.000 1.137 87 Y CB 1.239 39.497 38.460 -0.337 0.000 1.207 87 Y HN 0.219 nan 8.280 nan 0.000 0.463 88 T N 6.623 120.572 114.554 -1.008 0.000 2.881 88 T HA 0.109 4.460 4.350 0.001 0.000 0.291 88 T C -1.051 172.980 174.700 -1.116 0.000 0.990 88 T CA -0.751 60.815 62.100 -0.890 0.000 0.976 88 T CB 1.264 69.898 68.868 -0.391 0.000 0.970 88 T HN 0.642 nan 8.240 nan 0.000 0.438 89 Q N 1.600 120.800 119.800 -1.000 0.000 2.269 89 Q HA 0.155 4.496 4.340 0.001 0.000 0.300 89 Q C 1.314 177.150 176.000 -0.273 0.000 1.070 89 Q CA 1.836 57.338 55.803 -0.502 0.000 0.957 89 Q CB 0.160 28.785 28.738 -0.188 0.000 1.131 89 Q HN 1.208 nan 8.270 nan 0.000 0.377 90 G N 3.812 112.525 108.800 -0.146 0.000 2.148 90 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 90 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 90 G C -0.222 174.613 174.900 -0.108 0.000 0.981 90 G CA 0.617 45.646 45.100 -0.119 0.000 0.670 90 G HN 0.528 nan 8.290 nan 0.000 0.528 91 K N -0.135 120.205 120.400 -0.100 0.000 2.422 91 K HA 0.592 4.912 4.320 0.001 0.000 0.251 91 K C 0.534 177.176 176.600 0.071 0.000 0.933 91 K CA -0.401 55.852 56.287 -0.057 0.000 0.798 91 K CB 2.114 34.553 32.500 -0.103 0.000 1.238 91 K HN 0.285 nan 8.250 nan 0.000 0.428 92 G N 0.970 109.809 108.800 0.066 0.000 2.503 92 G HA2 0.126 4.087 3.960 0.001 0.000 0.257 92 G HA3 0.126 4.087 3.960 0.001 0.000 0.257 92 G C 0.153 175.158 174.900 0.175 0.000 1.214 92 G CA -0.367 44.815 45.100 0.137 0.000 0.839 92 G HN 0.793 nan 8.290 nan 0.000 0.559 93 N N -0.732 118.144 118.700 0.293 0.000 2.387 93 N HA 0.056 4.796 4.740 0.001 0.000 0.259 93 N C 0.143 175.914 175.510 0.435 0.000 1.369 93 N CA -0.451 52.802 53.050 0.338 0.000 0.867 93 N CB -0.043 38.686 38.487 0.402 0.000 1.341 93 N HN 0.248 nan 8.380 nan 0.000 0.495 94 T N 1.621 116.339 114.554 0.273 0.000 2.946 94 T HA 0.124 4.474 4.350 0.001 0.000 0.312 94 T C 0.542 175.463 174.700 0.367 0.000 1.066 94 T CA 0.337 62.592 62.100 0.258 0.000 1.138 94 T CB 0.713 69.657 68.868 0.126 0.000 1.014 94 T HN 0.196 nan 8.240 nan 0.000 0.544 95 I N 2.835 123.691 120.570 0.476 0.000 2.321 95 I HA 0.196 4.367 4.170 0.001 0.000 0.291 95 I C 0.572 176.810 176.117 0.203 0.000 0.998 95 I CA -0.519 60.968 61.300 0.313 0.000 1.227 95 I CB 1.290 39.507 38.000 0.361 0.000 1.368 95 I HN 0.527 nan 8.210 nan 0.000 0.466 96 T N 6.570 121.159 114.554 0.058 0.000 2.767 96 T HA 0.404 4.755 4.350 0.001 0.000 0.288 96 T C -0.353 174.217 174.700 -0.217 0.000 0.963 96 T CA -0.117 62.037 62.100 0.089 0.000 1.019 96 T CB 0.319 69.279 68.868 0.153 0.000 0.923 96 T HN 0.132 nan 8.240 nan 0.000 0.468 97 F N 4.653 124.509 119.950 -0.156 0.000 2.300 97 F HA 0.299 4.827 4.527 0.001 0.000 0.364 97 F C 1.535 177.300 175.800 -0.058 0.000 1.090 97 F CA -1.164 56.645 58.000 -0.318 0.000 1.200 97 F CB 0.290 38.731 39.000 -0.932 0.000 1.493 97 F HN 0.540 nan 8.300 nan 0.000 0.518 98 N N 1.142 119.947 118.700 0.175 0.000 2.322 98 N HA -0.004 4.737 4.740 0.001 0.000 0.181 98 N C 0.241 175.911 175.510 0.267 0.000 1.088 98 N CA 0.040 53.196 53.050 0.176 0.000 0.885 98 N CB 0.236 38.770 38.487 0.077 0.000 1.013 98 N HN 0.339 nan 8.380 nan 0.000 0.472 99 K N 0.721 121.337 120.400 0.361 0.000 2.230 99 K HA 0.270 4.591 4.320 0.001 0.000 0.253 99 K C -0.315 176.424 176.600 0.232 0.000 1.008 99 K CA 0.080 56.515 56.287 0.247 0.000 0.910 99 K CB 0.669 33.273 32.500 0.174 0.000 0.994 99 K HN -0.030 nan 8.250 nan 0.000 0.495 100 S N -0.270 115.430 115.700 -0.001 0.000 2.526 100 S HA 0.479 4.949 4.470 0.001 0.000 0.293 100 S C -0.082 174.371 174.600 -0.245 0.000 1.092 100 S CA -0.974 57.173 58.200 -0.089 0.000 0.980 100 S CB 1.992 65.226 63.200 0.057 0.000 1.048 100 S HN 0.757 nan 8.310 nan 0.000 0.483 101 G N 1.462 110.071 108.800 -0.318 0.000 2.510 101 G HA2 0.621 4.582 3.960 0.001 0.000 0.280 101 G HA3 0.621 4.582 3.960 0.001 0.000 0.280 101 G C -0.774 173.980 174.900 -0.243 0.000 1.386 101 G CA -0.465 44.453 45.100 -0.303 0.000 1.047 101 G HN 0.558 nan 8.290 nan 0.000 0.527 102 K N -1.099 119.036 120.400 -0.440 0.000 2.433 102 K HA 0.264 4.584 4.320 0.001 0.000 0.252 102 K C -1.482 174.440 176.600 -1.129 0.000 1.015 102 K CA -0.795 55.057 56.287 -0.726 0.000 0.860 102 K CB 2.166 34.424 32.500 -0.404 0.000 1.359 102 K HN 0.466 nan 8.250 nan 0.000 0.452 103 D N 0.087 119.745 120.400 -1.236 0.000 2.434 103 D HA 0.160 4.801 4.640 0.001 0.000 0.252 103 D C 0.900 176.972 176.300 -0.381 0.000 1.185 103 D CA 2.049 55.574 54.000 -0.792 0.000 0.886 103 D CB 0.261 40.785 40.800 -0.460 0.000 1.148 103 D HN 0.674 nan 8.370 nan 0.000 0.483 104 G N 2.711 111.372 108.800 -0.231 0.000 2.179 104 G HA2 -0.103 3.857 3.960 0.001 0.000 0.260 104 G HA3 -0.103 3.857 3.960 0.001 0.000 0.260 104 G C 0.369 175.191 174.900 -0.130 0.000 0.977 104 G CA 0.265 45.287 45.100 -0.130 0.000 0.641 104 G HN 1.235 nan 8.290 nan 0.000 0.533 105 A N 0.086 122.779 122.820 -0.212 0.000 3.409 105 A HA 0.741 5.061 4.320 0.001 0.000 0.282 105 A C -2.519 174.894 177.584 -0.285 0.000 1.064 105 A CA -0.579 51.344 52.037 -0.190 0.000 0.889 105 A CB 1.333 20.231 19.000 -0.171 0.000 1.251 105 A HN 0.162 nan 8.150 nan 0.000 0.538 106 P HA 0.344 nan 4.420 nan 0.000 0.274 106 P C -0.261 176.669 177.300 -0.617 0.000 1.246 106 P CA -0.173 62.647 63.100 -0.467 0.000 0.795 106 P CB 0.700 32.087 31.700 -0.522 0.000 1.006 107 I N 1.821 122.021 120.570 -0.617 0.000 2.301 107 I HA 0.183 4.353 4.170 0.001 0.000 0.292 107 I C -0.135 175.743 176.117 -0.399 0.000 1.046 107 I CA -0.359 60.599 61.300 -0.570 0.000 1.282 107 I CB -0.068 37.324 38.000 -1.013 0.000 1.409 107 I HN 0.285 nan 8.210 nan 0.000 0.484 108 Y N 5.405 125.653 120.300 -0.086 0.000 2.308 108 Y HA 0.452 5.002 4.550 0.001 0.000 0.329 108 Y C 0.165 176.102 175.900 0.061 0.000 1.111 108 Y CA -0.642 57.460 58.100 0.002 0.000 1.179 108 Y CB 1.304 39.757 38.460 -0.013 0.000 1.201 108 Y HN 0.179 nan 8.280 nan 0.000 0.483 109 V N 3.099 123.152 119.914 0.230 0.000 2.447 109 V HA 0.827 4.948 4.120 0.001 0.000 0.292 109 V C -0.586 175.715 176.094 0.344 0.000 1.021 109 V CA -0.705 61.765 62.300 0.283 0.000 0.850 109 V CB 1.128 33.091 31.823 0.233 0.000 1.005 109 V HN 0.864 nan 8.190 nan 0.000 0.426 110 A N 3.720 126.737 122.820 0.328 0.000 2.549 110 A HA 0.947 5.267 4.320 0.001 0.000 0.297 110 A C -0.308 177.444 177.584 0.280 0.000 1.061 110 A CA -0.213 52.007 52.037 0.305 0.000 0.690 110 A CB 1.699 20.844 19.000 0.243 0.000 1.287 110 A HN 1.442 nan 8.150 nan 0.000 0.402 111 A N 1.030 124.013 122.820 0.271 0.000 2.401 111 A HA 0.644 4.964 4.320 0.001 0.000 0.259 111 A C 0.803 178.515 177.584 0.213 0.000 1.103 111 A CA 0.362 52.546 52.037 0.246 0.000 0.789 111 A CB -0.098 19.038 19.000 0.226 0.000 1.035 111 A HN 2.360 nan 8.150 nan 0.000 0.491 112 A N 2.827 125.786 122.820 0.232 0.000 2.425 112 A HA 0.411 4.731 4.320 0.001 0.000 0.242 112 A C 0.916 178.599 177.584 0.164 0.000 1.077 112 A CA 0.038 52.211 52.037 0.227 0.000 0.781 112 A CB -0.233 18.991 19.000 0.373 0.000 1.020 112 A HN 1.152 nan 8.150 nan 0.000 0.494 113 N N -0.769 118.019 118.700 0.146 0.000 2.721 113 N HA -0.218 4.522 4.740 0.001 0.000 0.249 113 N C 0.238 175.809 175.510 0.102 0.000 1.072 113 N CA 1.031 54.150 53.050 0.114 0.000 0.710 113 N CB -1.747 36.806 38.487 0.109 0.000 0.993 113 N HN 0.984 nan 8.380 nan 0.000 0.547 114 c N -1.968 116.699 118.600 0.112 0.000 4.274 114 c HA -0.169 4.402 4.570 0.001 0.000 0.297 114 c C 1.751 175.908 174.090 0.113 0.000 1.446 114 c CA 0.667 57.065 56.329 0.115 0.000 2.016 114 c CB -2.138 40.432 42.510 0.100 0.000 1.273 114 c HN 0.758 nan 8.230 nan 0.000 0.782 115 G N -0.310 108.560 108.800 0.117 0.000 2.531 115 G HA2 0.663 4.624 3.960 0.001 0.000 0.253 115 G HA3 0.663 4.624 3.960 0.001 0.000 0.253 115 G C -0.183 174.796 174.900 0.132 0.000 1.439 115 G CA -0.391 44.774 45.100 0.108 0.000 1.056 115 G HN 0.414 nan 8.290 nan 0.000 0.555 116 R N -0.823 119.754 120.500 0.128 0.000 2.621 116 R HA 0.643 4.983 4.340 0.001 0.000 0.292 116 R C -0.958 175.444 176.300 0.171 0.000 0.969 116 R CA -0.812 55.379 56.100 0.151 0.000 0.887 116 R CB 1.594 31.973 30.300 0.132 0.000 1.180 116 R HN 0.601 nan 8.270 nan 0.000 0.450 117 A N 2.623 125.573 122.820 0.216 0.000 2.285 117 A HA 0.539 4.860 4.320 0.001 0.000 0.310 117 A C -0.525 177.200 177.584 0.236 0.000 1.266 117 A CA -0.663 51.521 52.037 0.244 0.000 0.832 117 A CB 1.040 20.188 19.000 0.246 0.000 1.163 117 A HN 0.359 nan 8.150 nan 0.000 0.499 118 V N 3.233 123.245 119.914 0.163 0.000 2.350 118 V HA 0.346 4.466 4.120 0.001 0.000 0.276 118 V C -0.897 175.225 176.094 0.046 0.000 1.028 118 V CA -0.183 62.203 62.300 0.142 0.000 0.860 118 V CB 0.534 32.422 31.823 0.108 0.000 0.990 118 V HN 0.688 nan 8.190 nan 0.000 0.453 119 F N 3.104 123.072 119.950 0.029 0.000 2.350 119 F HA 0.381 4.909 4.527 0.001 0.000 0.365 119 F C 0.441 176.199 175.800 -0.071 0.000 1.122 119 F CA -0.680 57.305 58.000 -0.025 0.000 1.139 119 F CB 0.857 39.877 39.000 0.033 0.000 1.220 119 F HN 0.422 nan 8.300 nan 0.000 0.499 120 D N 3.442 123.826 120.400 -0.026 0.000 2.373 120 D HA 0.186 4.827 4.640 0.001 0.000 0.227 120 D C 0.135 176.409 176.300 -0.044 0.000 1.091 120 D CA -0.327 53.684 54.000 0.018 0.000 0.840 120 D CB 0.446 41.246 40.800 0.001 0.000 1.060 120 D HN 0.294 nan 8.370 nan 0.000 0.502 121 F N 1.626 121.679 119.950 0.172 0.000 2.797 121 F HA 0.051 4.579 4.527 0.001 0.000 0.302 121 F C 1.708 177.680 175.800 0.287 0.000 1.130 121 F CA -0.143 58.014 58.000 0.262 0.000 1.387 121 F CB -0.116 39.066 39.000 0.304 0.000 1.107 121 F HN 0.346 nan 8.300 nan 0.000 0.577 122 S N -1.027 114.837 115.700 0.272 0.000 3.270 122 S HA -0.268 4.202 4.470 0.001 0.000 0.293 122 S C 0.245 174.823 174.600 -0.037 0.000 1.278 122 S CA 0.145 58.418 58.200 0.122 0.000 1.038 122 S CB -2.365 60.895 63.200 0.101 0.000 1.218 122 S HN 0.251 nan 8.310 nan 0.000 0.659 123 F N 2.256 122.171 119.950 -0.058 0.000 2.495 123 F HA 0.339 4.866 4.527 0.001 0.000 0.365 123 F C -1.356 174.269 175.800 -0.292 0.000 1.090 123 F CA -1.467 56.359 58.000 -0.290 0.000 1.235 123 F CB 0.087 39.064 39.000 -0.039 0.000 1.119 123 F HN -0.065 nan 8.300 nan 0.000 0.562 124 P HA 0.024 nan 4.420 nan 0.000 0.270 124 P C 0.161 177.492 177.300 0.052 0.000 1.223 124 P CA -0.070 62.941 63.100 -0.149 0.000 0.785 124 P CB 0.686 32.264 31.700 -0.205 0.000 0.923 125 D N -0.210 120.244 120.400 0.089 0.000 2.149 125 D HA -0.140 4.501 4.640 0.001 0.000 0.198 125 D C 1.643 178.067 176.300 0.207 0.000 0.990 125 D CA 1.827 55.927 54.000 0.167 0.000 0.839 125 D CB -0.519 40.382 40.800 0.169 0.000 0.948 125 D HN 0.381 nan 8.370 nan 0.000 0.460 126 S N -0.727 115.079 115.700 0.178 0.000 2.528 126 S HA 0.019 4.490 4.470 0.001 0.000 0.219 126 S C 0.908 175.668 174.600 0.267 0.000 0.985 126 S CA -0.143 58.184 58.200 0.212 0.000 0.914 126 S CB 0.254 63.549 63.200 0.158 0.000 0.776 126 S HN -0.013 nan 8.310 nan 0.000 0.526 127 Q N 1.496 121.451 119.800 0.258 0.000 2.214 127 Q HA 0.458 4.799 4.340 0.001 0.000 0.251 127 Q C -0.513 175.772 176.000 0.475 0.000 0.936 127 Q CA -0.438 55.551 55.803 0.309 0.000 0.894 127 Q CB 1.466 30.368 28.738 0.273 0.000 1.252 127 Q HN 0.727 nan 8.270 nan 0.000 0.448 128 W N -0.640 120.781 121.300 0.202 0.000 3.275 128 W HA 0.618 5.279 4.660 0.001 0.000 0.306 128 W C -2.105 174.399 176.519 -0.025 0.000 1.259 128 W CA -0.828 56.511 57.345 -0.011 0.000 1.194 128 W CB 0.320 29.749 29.460 -0.051 0.000 1.375 128 W HN 0.220 nan 8.180 nan 0.000 0.564 129 V N 2.363 122.204 119.914 -0.122 0.000 2.577 129 V HA 0.115 4.235 4.120 0.001 0.000 0.303 129 V C 0.040 175.860 176.094 -0.456 0.000 1.042 129 V CA -0.670 61.444 62.300 -0.310 0.000 0.872 129 V CB 1.646 33.410 31.823 -0.097 0.000 0.998 129 V HN 0.589 nan 8.190 nan 0.000 0.423 130 Q N 4.022 123.505 119.800 -0.529 0.000 2.269 130 Q HA 0.357 4.697 4.340 0.001 0.000 0.300 130 Q C 0.931 176.494 176.000 -0.728 0.000 1.070 130 Q CA 1.335 56.691 55.803 -0.745 0.000 0.957 130 Q CB 0.402 28.920 28.738 -0.366 0.000 1.131 130 Q HN 1.555 nan 8.270 nan 0.000 0.377 131 A N 2.989 125.259 122.820 -0.916 0.000 2.979 131 A HA -0.214 4.107 4.320 0.001 0.000 0.260 131 A C 0.785 177.640 177.584 -1.216 0.000 1.282 131 A CA 1.064 52.473 52.037 -1.046 0.000 0.971 131 A CB -2.237 16.319 19.000 -0.741 0.000 1.124 131 A HN 0.740 nan 8.150 nan 0.000 0.826 132 S N 0.423 115.689 115.700 -0.725 0.000 4.139 132 S HA 0.510 4.981 4.470 0.001 0.000 0.215 132 S C 0.310 174.678 174.600 -0.386 0.000 1.390 132 S CA -0.404 57.513 58.200 -0.471 0.000 0.885 132 S CB -0.736 62.299 63.200 -0.274 0.000 1.560 132 S HN 0.401 nan 8.310 nan 0.000 0.449 133 Y N 0.748 120.935 120.300 -0.188 0.000 2.385 133 Y HA 0.310 4.860 4.550 0.001 0.000 0.346 133 Y C 1.907 177.606 175.900 -0.335 0.000 1.270 133 Y CA -0.259 57.722 58.100 -0.199 0.000 1.472 133 Y CB 0.291 38.677 38.460 -0.124 0.000 1.354 133 Y HN 0.464 nan 8.280 nan 0.000 0.611 134 G N 0.847 109.454 108.800 -0.322 0.000 2.551 134 G HA2 -0.072 3.889 3.960 0.001 0.000 0.214 134 G HA3 -0.072 3.889 3.960 0.001 0.000 0.214 134 G C -0.284 174.582 174.900 -0.056 0.000 1.250 134 G CA 0.189 44.686 45.100 -1.005 0.000 0.825 134 G HN 0.321 nan 8.290 nan 0.000 0.549 135 F N 0.253 120.180 119.950 -0.038 0.000 2.385 135 F HA 0.409 4.936 4.527 0.001 0.000 0.360 135 F C -0.737 175.212 175.800 0.247 0.000 1.122 135 F CA -2.281 55.834 58.000 0.192 0.000 1.090 135 F CB 0.701 39.648 39.000 -0.089 0.000 1.150 135 F HN 0.200 nan 8.300 nan 0.000 0.472 136 Y N 3.962 124.507 120.300 0.409 0.000 2.491 136 Y HA 0.520 5.070 4.550 0.001 0.000 0.334 136 Y C -0.777 175.281 175.900 0.263 0.000 0.969 136 Y CA -0.777 57.501 58.100 0.297 0.000 1.241 136 Y CB 0.842 39.522 38.460 0.367 0.000 1.105 136 Y HN 0.191 nan 8.280 nan 0.000 0.503 137 V N 6.399 126.390 119.914 0.128 0.000 2.304 137 V HA 0.043 4.163 4.120 0.001 0.000 0.262 137 V C 0.867 176.904 176.094 -0.095 0.000 1.061 137 V CA 0.371 62.663 62.300 -0.014 0.000 0.872 137 V CB 0.613 32.445 31.823 0.014 0.000 1.077 137 V HN 0.960 nan 8.190 nan 0.000 0.480 138 T N 0.807 115.262 114.554 -0.166 0.000 3.015 138 T HA 0.212 4.562 4.350 0.001 0.000 0.250 138 T C 1.033 175.766 174.700 0.054 0.000 1.057 138 T CA 0.521 62.535 62.100 -0.143 0.000 1.066 138 T CB 0.391 69.096 68.868 -0.272 0.000 0.959 138 T HN 0.634 nan 8.240 nan 0.000 0.488 139 G N 0.789 109.707 108.800 0.197 0.000 2.588 139 G HA2 0.529 4.490 3.960 0.001 0.000 0.281 139 G HA3 0.529 4.490 3.960 0.001 0.000 0.281 139 G C -1.140 173.973 174.900 0.356 0.000 1.236 139 G CA -0.548 44.753 45.100 0.335 0.000 0.969 139 G HN 0.268 nan 8.290 nan 0.000 0.504 140 D N -1.819 118.753 120.400 0.286 0.000 2.340 140 D HA 0.355 4.995 4.640 0.001 0.000 0.243 140 D C -0.463 175.933 176.300 0.159 0.000 0.988 140 D CA -0.282 53.831 54.000 0.187 0.000 0.959 140 D CB 0.958 41.857 40.800 0.164 0.000 1.226 140 D HN 0.443 nan 8.370 nan 0.000 0.509 141 Y N -1.992 118.351 120.300 0.071 0.000 3.389 141 Y HA -0.241 4.310 4.550 0.001 0.000 0.213 141 Y C -0.396 175.358 175.900 -0.244 0.000 1.272 141 Y CA 0.054 58.109 58.100 -0.075 0.000 1.444 141 Y CB -1.766 36.602 38.460 -0.154 0.000 1.445 141 Y HN 0.319 nan 8.280 nan 0.000 0.583 142 W N 0.015 121.265 121.300 -0.082 0.000 2.381 142 W HA 0.520 5.181 4.660 0.001 0.000 0.329 142 W C -0.144 176.178 176.519 -0.328 0.000 1.157 142 W CA -0.594 56.593 57.345 -0.263 0.000 1.240 142 W CB 0.618 29.892 29.460 -0.311 0.000 1.199 142 W HN 0.108 nan 8.180 nan 0.000 0.579 143 Y N 3.299 123.424 120.300 -0.293 0.000 2.373 143 Y HA 0.372 4.923 4.550 0.001 0.000 0.327 143 Y C -1.227 174.586 175.900 -0.145 0.000 1.036 143 Y CA -1.174 56.811 58.100 -0.191 0.000 1.265 143 Y CB 0.245 38.588 38.460 -0.195 0.000 1.108 143 Y HN 0.197 nan 8.280 nan 0.000 0.471 144 F N 4.696 124.652 119.950 0.009 0.000 2.404 144 F HA 0.539 5.067 4.527 0.001 0.000 0.339 144 F C -0.063 175.893 175.800 0.260 0.000 1.105 144 F CA -0.564 57.531 58.000 0.158 0.000 1.087 144 F CB 1.533 40.572 39.000 0.066 0.000 1.143 144 F HN 0.253 nan 8.300 nan 0.000 0.491 145 K N 1.139 121.838 120.400 0.497 0.000 2.553 145 K HA 0.495 4.816 4.320 0.001 0.000 0.250 145 K C 0.148 176.950 176.600 0.336 0.000 0.953 145 K CA -0.224 56.308 56.287 0.408 0.000 0.800 145 K CB 1.717 34.464 32.500 0.413 0.000 1.243 145 K HN 0.816 nan 8.250 nan 0.000 0.435 146 G N 1.532 110.503 108.800 0.286 0.000 2.176 146 G HA2 -0.198 3.762 3.960 0.001 0.000 0.252 146 G HA3 -0.198 3.762 3.960 0.001 0.000 0.252 146 G C -0.460 174.588 174.900 0.247 0.000 1.024 146 G CA 0.285 45.529 45.100 0.240 0.000 0.755 146 G HN 0.394 nan 8.290 nan 0.000 0.507 147 V N -0.130 119.938 119.914 0.257 0.000 2.581 147 V HA 0.702 4.823 4.120 0.001 0.000 0.303 147 V C 0.172 176.295 176.094 0.047 0.000 1.041 147 V CA -0.770 61.688 62.300 0.262 0.000 0.907 147 V CB 1.934 33.992 31.823 0.392 0.000 0.994 147 V HN 0.392 nan 8.190 nan 0.000 0.442 148 E N 1.999 122.230 120.200 0.052 0.000 2.312 148 E HA 0.713 5.064 4.350 0.001 0.000 0.267 148 E C -1.701 174.769 176.600 -0.216 0.000 0.894 148 E CA -0.771 55.522 56.400 -0.178 0.000 0.773 148 E CB 2.886 32.591 29.700 0.009 0.000 1.241 148 E HN 0.380 nan 8.360 nan 0.000 0.432 149 V N 1.449 121.087 119.914 -0.461 0.000 2.487 149 V HA 0.511 4.631 4.120 0.001 0.000 0.298 149 V C -0.307 175.582 176.094 -0.342 0.000 1.028 149 V CA -0.451 61.663 62.300 -0.309 0.000 0.860 149 V CB 1.863 33.441 31.823 -0.408 0.000 0.991 149 V HN 0.710 nan 8.190 nan 0.000 0.427 150 T N 3.938 118.399 114.554 -0.155 0.000 2.900 150 T HA 0.519 4.870 4.350 0.001 0.000 0.303 150 T C 0.071 174.809 174.700 0.063 0.000 1.142 150 T CA -0.537 61.423 62.100 -0.234 0.000 1.007 150 T CB 0.994 69.619 68.868 -0.405 0.000 1.156 150 T HN 0.768 nan 8.240 nan 0.000 0.490 151 R N 0.205 120.740 120.500 0.059 0.000 3.641 151 R HA -0.158 4.183 4.340 0.001 0.000 0.286 151 R C 0.306 176.752 176.300 0.243 0.000 1.153 151 R CA 0.606 56.803 56.100 0.162 0.000 0.775 151 R CB -2.280 28.128 30.300 0.180 0.000 1.215 151 R HN 0.772 nan 8.270 nan 0.000 0.474 152 A N -0.083 122.779 122.820 0.070 0.000 2.386 152 A HA 0.460 4.780 4.320 0.001 0.000 0.248 152 A C 1.587 178.953 177.584 -0.364 0.000 1.082 152 A CA 0.434 52.400 52.037 -0.119 0.000 0.789 152 A CB 0.445 19.254 19.000 -0.319 0.000 1.025 152 A HN 0.380 nan 8.150 nan 0.000 0.490 153 G N -1.036 107.256 108.800 -0.847 0.000 2.679 153 G HA2 0.256 4.217 3.960 0.001 0.000 0.212 153 G HA3 0.256 4.217 3.960 0.001 0.000 0.212 153 G C 0.325 174.993 174.900 -0.387 0.000 1.137 153 G CA 1.173 45.394 45.100 -1.465 0.000 0.787 153 G HN 0.643 nan 8.290 nan 0.000 0.534 154 Y N -1.644 118.412 120.300 -0.406 0.000 2.834 154 Y HA 0.367 4.918 4.550 0.001 0.000 0.243 154 Y C -0.526 175.268 175.900 -0.177 0.000 2.093 154 Y CA -1.351 56.605 58.100 -0.241 0.000 0.995 154 Y CB -0.007 38.320 38.460 -0.220 0.000 2.799 154 Y HN -0.029 nan 8.280 nan 0.000 0.352 155 Q N 0.716 120.484 119.800 -0.053 0.000 2.349 155 Q HA 0.267 4.607 4.340 0.001 0.000 0.287 155 Q C 1.108 177.035 176.000 -0.121 0.000 1.044 155 Q CA 1.132 56.859 55.803 -0.126 0.000 0.918 155 Q CB 0.572 29.282 28.738 -0.045 0.000 1.242 155 Q HN 0.803 nan 8.270 nan 0.000 0.405 156 G N 1.626 110.295 108.800 -0.219 0.000 2.459 156 G HA2 0.025 3.986 3.960 0.001 0.000 0.217 156 G HA3 0.025 3.986 3.960 0.001 0.000 0.217 156 G C 0.015 174.790 174.900 -0.208 0.000 1.183 156 G CA 0.695 45.674 45.100 -0.202 0.000 0.776 156 G HN 0.724 nan 8.290 nan 0.000 0.552 157 A N -1.536 121.093 122.820 -0.319 0.000 2.374 157 A HA 0.654 4.975 4.320 0.001 0.000 0.305 157 A C -1.972 175.422 177.584 -0.318 0.000 1.053 157 A CA -0.590 51.263 52.037 -0.308 0.000 0.726 157 A CB 1.434 20.085 19.000 -0.581 0.000 1.229 157 A HN 0.310 nan 8.150 nan 0.000 0.431 158 Y N 2.417 122.505 120.300 -0.354 0.000 2.332 158 Y HA 0.536 5.087 4.550 0.000 0.000 0.326 158 Y C -0.996 174.787 175.900 -0.196 0.000 0.978 158 Y CA -0.499 57.324 58.100 -0.463 0.000 1.205 158 Y CB 1.798 39.565 38.460 -1.154 0.000 1.131 158 Y HN 0.474 nan 8.280 nan 0.000 0.462 159 V N 8.618 128.317 119.914 -0.357 0.000 2.334 159 V HA 0.215 4.336 4.120 0.001 0.000 0.281 159 V C 0.646 176.638 176.094 -0.169 0.000 1.016 159 V CA -0.307 61.894 62.300 -0.165 0.000 0.832 159 V CB 1.000 32.734 31.823 -0.148 0.000 0.999 159 V HN 0.869 nan 8.190 nan 0.000 0.439 160 I N 1.433 121.985 120.570 -0.031 0.000 4.139 160 I HA 0.540 4.711 4.170 0.001 0.000 0.335 160 I C 1.045 177.163 176.117 0.001 0.000 1.327 160 I CA 0.018 61.315 61.300 -0.005 0.000 1.112 160 I CB 0.386 38.452 38.000 0.109 0.000 1.058 160 I HN 0.550 nan 8.210 nan 0.000 0.396 161 G N 1.082 109.891 108.800 0.014 0.000 2.588 161 G HA2 0.548 4.509 3.960 0.001 0.000 0.278 161 G HA3 0.548 4.509 3.960 0.001 0.000 0.278 161 G C -0.710 174.199 174.900 0.016 0.000 1.307 161 G CA -0.265 44.863 45.100 0.047 0.000 1.016 161 G HN 0.295 nan 8.290 nan 0.000 0.503 162 S N -1.597 114.109 115.700 0.011 0.000 2.634 162 S HA 0.526 4.997 4.470 0.001 0.000 0.296 162 S C -0.350 174.155 174.600 -0.158 0.000 1.104 162 S CA -0.536 57.607 58.200 -0.095 0.000 0.920 162 S CB 1.307 64.453 63.200 -0.091 0.000 1.111 162 S HN 0.710 nan 8.310 nan 0.000 0.493 163 H N 0.079 119.041 119.070 -0.179 0.000 2.820 163 H HA -0.127 4.430 4.556 0.001 0.000 0.295 163 H C -0.437 174.717 175.328 -0.291 0.000 1.187 163 H CA 0.532 56.358 56.048 -0.370 0.000 1.144 163 H CB -1.759 27.352 29.762 -1.085 0.000 1.354 163 H HN 0.434 nan 8.280 nan 0.000 0.395 164 N N 1.096 119.761 118.700 -0.059 0.000 2.508 164 N HA 0.331 5.071 4.740 0.001 0.000 0.285 164 N C 0.319 175.735 175.510 -0.156 0.000 1.144 164 N CA 0.010 53.025 53.050 -0.058 0.000 0.978 164 N CB 1.606 40.121 38.487 0.047 0.000 1.180 164 N HN 0.084 nan 8.380 nan 0.000 0.484 165 T N 1.293 115.609 114.554 -0.395 0.000 2.861 165 T HA 0.517 4.867 4.350 0.001 0.000 0.287 165 T C -0.867 173.439 174.700 -0.658 0.000 1.003 165 T CA -0.403 61.401 62.100 -0.493 0.000 0.977 165 T CB 0.499 68.874 68.868 -0.822 0.000 0.996 165 T HN 0.197 nan 8.240 nan 0.000 0.448 166 F N 1.957 121.851 119.950 -0.093 0.000 2.430 166 F HA 0.435 4.963 4.527 0.001 0.000 0.362 166 F C 0.449 176.295 175.800 0.077 0.000 1.103 166 F CA -0.877 57.174 58.000 0.085 0.000 1.045 166 F CB 1.317 40.402 39.000 0.141 0.000 1.276 166 F HN 0.472 nan 8.300 nan 0.000 0.444 167 E N 2.572 122.903 120.200 0.219 0.000 2.171 167 E HA 0.269 4.620 4.350 0.001 0.000 0.271 167 E C -0.032 176.739 176.600 0.286 0.000 0.916 167 E CA -0.591 55.955 56.400 0.243 0.000 0.774 167 E CB 0.920 30.783 29.700 0.273 0.000 1.128 167 E HN 0.563 nan 8.360 nan 0.000 0.403 168 N N 2.600 121.459 118.700 0.265 0.000 2.725 168 N HA -0.175 4.565 4.740 0.001 0.000 0.251 168 N C -1.295 174.354 175.510 0.231 0.000 1.031 168 N CA 1.445 54.642 53.050 0.244 0.000 0.720 168 N CB -1.089 37.532 38.487 0.222 0.000 0.930 168 N HN 0.619 nan 8.380 nan 0.000 0.543 169 T N -2.863 111.834 114.554 0.239 0.000 2.938 169 T HA 0.923 5.273 4.350 0.001 0.000 0.285 169 T C -0.067 174.619 174.700 -0.024 0.000 1.028 169 T CA -0.252 61.906 62.100 0.098 0.000 1.005 169 T CB 2.253 71.205 68.868 0.140 0.000 1.157 169 T HN 0.677 nan 8.240 nan 0.000 0.550 170 A N 0.593 123.151 122.820 -0.436 0.000 2.549 170 A HA 0.739 5.060 4.320 0.001 0.000 0.297 170 A C -1.772 175.219 177.584 -0.989 0.000 1.061 170 A CA -0.985 50.830 52.037 -0.370 0.000 0.690 170 A CB 1.065 20.112 19.000 0.080 0.000 1.287 170 A HN 0.721 nan 8.150 nan 0.000 0.402 171 F N 1.718 121.558 119.950 -0.184 0.000 2.659 171 F HA 0.561 5.089 4.527 0.001 0.000 0.342 171 F C 0.048 175.533 175.800 -0.525 0.000 1.168 171 F CA -0.199 57.569 58.000 -0.388 0.000 1.003 171 F CB 1.700 40.444 39.000 -0.427 0.000 1.267 171 F HN 0.830 nan 8.300 nan 0.000 0.463 172 H N -2.220 116.560 119.070 -0.483 0.000 2.961 172 H HA 0.596 5.152 4.556 0.001 0.000 0.371 172 H C -0.685 174.455 175.328 -0.313 0.000 1.190 172 H CA -1.747 53.861 56.048 -0.733 0.000 1.138 172 H CB 0.884 29.744 29.762 -1.504 0.000 1.816 172 H HN 0.539 nan 8.280 nan 0.000 0.551 173 H N -0.995 117.971 119.070 -0.173 0.000 2.713 173 H HA -0.182 4.374 4.556 0.001 0.000 0.311 173 H C -0.629 174.660 175.328 -0.065 0.000 1.175 173 H CA 0.947 56.982 56.048 -0.022 0.000 1.143 173 H CB -1.603 28.201 29.762 0.071 0.000 1.434 173 H HN 0.675 nan 8.280 nan 0.000 0.418 174 N N 0.451 119.103 118.700 -0.079 0.000 2.482 174 N HA 0.242 4.982 4.740 0.001 0.000 0.279 174 N C 0.972 176.401 175.510 -0.135 0.000 1.182 174 N CA -0.715 52.267 53.050 -0.113 0.000 0.969 174 N CB 0.949 39.320 38.487 -0.193 0.000 1.201 174 N HN 0.185 nan 8.380 nan 0.000 0.523 175 R N 0.567 120.976 120.500 -0.151 0.000 2.335 175 R HA 0.200 4.541 4.340 0.001 0.000 0.223 175 R C -0.088 175.998 176.300 -0.357 0.000 0.940 175 R CA 0.100 56.090 56.100 -0.184 0.000 1.086 175 R CB -1.125 29.141 30.300 -0.056 0.000 1.073 175 R HN 0.528 nan 8.270 nan 0.000 0.504 176 N N -1.138 117.317 118.700 -0.409 0.000 3.378 176 N HA 0.062 4.802 4.740 0.001 0.000 0.294 176 N C -1.260 173.980 175.510 -0.451 0.000 1.544 176 N CA -0.421 52.290 53.050 -0.565 0.000 0.872 176 N CB 0.741 38.685 38.487 -0.905 0.000 1.670 176 N HN -0.257 nan 8.380 nan 0.000 0.551 177 T N 0.498 114.779 114.554 -0.455 0.000 2.891 177 T HA 0.135 4.485 4.350 0.001 0.000 0.296 177 T C 1.466 175.919 174.700 -0.412 0.000 1.025 177 T CA 0.936 62.789 62.100 -0.412 0.000 1.149 177 T CB 0.016 68.660 68.868 -0.374 0.000 1.007 177 T HN 0.549 nan 8.240 nan 0.000 0.528 178 G N 2.619 111.137 108.800 -0.470 0.000 2.545 178 G HA2 -0.065 3.895 3.960 0.001 0.000 0.217 178 G HA3 -0.065 3.895 3.960 0.001 0.000 0.217 178 G C 0.326 174.858 174.900 -0.613 0.000 1.218 178 G CA 0.584 45.399 45.100 -0.475 0.000 0.787 178 G HN 0.650 nan 8.290 nan 0.000 0.571 179 L N -0.375 120.404 121.223 -0.741 0.000 2.406 179 L HA 0.660 5.000 4.340 0.001 0.000 0.272 179 L C -1.170 175.415 176.870 -0.475 0.000 0.980 179 L CA -0.754 53.599 54.840 -0.812 0.000 0.831 179 L CB 2.404 43.767 42.059 -1.160 0.000 1.253 179 L HN 0.254 nan 8.230 nan 0.000 0.406 180 E N 4.834 124.747 120.200 -0.478 0.000 2.238 180 E HA 0.586 4.936 4.350 0.001 0.000 0.267 180 E C -1.527 174.761 176.600 -0.520 0.000 0.887 180 E CA -0.720 55.422 56.400 -0.430 0.000 0.769 180 E CB 1.967 31.407 29.700 -0.434 0.000 1.187 180 E HN 0.622 nan 8.360 nan 0.000 0.416 181 I N 3.855 124.201 120.570 -0.373 0.000 2.406 181 I HA 0.464 4.635 4.170 0.001 0.000 0.290 181 I C -0.144 175.778 176.117 -0.325 0.000 0.999 181 I CA -0.711 60.386 61.300 -0.339 0.000 1.124 181 I CB 1.535 39.431 38.000 -0.172 0.000 1.289 181 I HN 0.466 nan 8.210 nan 0.000 0.441 182 N N 3.372 121.852 118.700 -0.366 0.000 3.106 182 N HA 0.281 5.022 4.740 0.001 0.000 0.253 182 N C -0.992 174.455 175.510 -0.106 0.000 1.506 182 N CA -0.818 52.094 53.050 -0.230 0.000 0.876 182 N CB 1.504 39.819 38.487 -0.287 0.000 1.452 182 N HN 0.610 nan 8.380 nan 0.000 0.542 183 N N 0.273 118.970 118.700 -0.005 0.000 2.705 183 N HA -0.195 4.545 4.740 0.001 0.000 0.255 183 N C 0.619 176.145 175.510 0.027 0.000 1.008 183 N CA 1.259 54.340 53.050 0.052 0.000 0.742 183 N CB -1.240 37.333 38.487 0.143 0.000 0.906 183 N HN 0.888 nan 8.380 nan 0.000 0.541 184 G N -2.315 106.480 108.800 -0.008 0.000 2.195 184 G HA2 -0.211 3.749 3.960 0.001 0.000 0.246 184 G HA3 -0.211 3.749 3.960 0.001 0.000 0.246 184 G C 0.518 175.389 174.900 -0.048 0.000 0.984 184 G CA 0.017 45.107 45.100 -0.017 0.000 0.633 184 G HN 0.934 nan 8.290 nan 0.000 0.525 185 G N 0.748 109.507 108.800 -0.068 0.000 2.254 185 G HA2 0.550 4.511 3.960 0.001 0.000 0.253 185 G HA3 0.550 4.511 3.960 0.001 0.000 0.253 185 G C 0.417 175.227 174.900 -0.149 0.000 1.246 185 G CA 1.471 46.514 45.100 -0.094 0.000 0.946 185 G HN 1.737 nan 8.290 nan 0.000 0.474 186 S N 1.487 117.075 115.700 -0.186 0.000 2.595 186 S HA 0.538 5.008 4.470 0.001 0.000 0.281 186 S C -0.218 174.156 174.600 -0.377 0.000 1.117 186 S CA -0.944 57.038 58.200 -0.365 0.000 0.873 186 S CB 1.026 63.961 63.200 -0.442 0.000 1.108 186 S HN 1.024 nan 8.310 nan 0.000 0.477 187 Y N -0.669 119.479 120.300 -0.253 0.000 3.491 187 Y HA -0.212 4.338 4.550 0.001 0.000 0.215 187 Y C 0.091 175.842 175.900 -0.249 0.000 1.219 187 Y CA 0.388 58.312 58.100 -0.292 0.000 1.485 187 Y CB -2.154 35.979 38.460 -0.545 0.000 1.450 187 Y HN 0.674 nan 8.280 nan 0.000 0.603 188 N N 0.782 119.410 118.700 -0.120 0.000 2.473 188 N HA 0.433 5.174 4.740 0.001 0.000 0.291 188 N C -0.087 175.348 175.510 -0.125 0.000 1.083 188 N CA -0.215 52.786 53.050 -0.081 0.000 0.951 188 N CB 1.640 40.093 38.487 -0.055 0.000 1.164 188 N HN 0.066 nan 8.380 nan 0.000 0.480 189 T N 0.594 115.096 114.554 -0.086 0.000 2.812 189 T HA 0.358 4.709 4.350 0.001 0.000 0.282 189 T C -0.153 174.475 174.700 -0.120 0.000 0.990 189 T CA -0.555 61.465 62.100 -0.133 0.000 0.960 189 T CB 1.409 70.250 68.868 -0.045 0.000 0.948 189 T HN 0.064 nan 8.240 nan 0.000 0.438 190 V N 5.152 124.884 119.914 -0.304 0.000 2.334 190 V HA 0.500 4.621 4.120 0.001 0.000 0.281 190 V C -0.294 175.768 176.094 -0.053 0.000 1.016 190 V CA -0.718 61.463 62.300 -0.199 0.000 0.832 190 V CB 0.741 32.222 31.823 -0.570 0.000 0.999 190 V HN 0.800 nan 8.190 nan 0.000 0.439 191 I N 4.291 124.912 120.570 0.085 0.000 2.433 191 I HA 0.477 4.648 4.170 0.001 0.000 0.292 191 I C 0.351 176.592 176.117 0.207 0.000 1.001 191 I CA -0.733 60.652 61.300 0.141 0.000 1.119 191 I CB 1.631 39.717 38.000 0.143 0.000 1.289 191 I HN 0.552 nan 8.210 nan 0.000 0.438 192 N N 2.944 121.782 118.700 0.230 0.000 2.714 192 N HA -0.168 4.572 4.740 0.001 0.000 0.252 192 N C -0.764 174.924 175.510 0.296 0.000 1.014 192 N CA 0.720 53.925 53.050 0.259 0.000 0.735 192 N CB -0.698 37.925 38.487 0.226 0.000 0.924 192 N HN 0.566 nan 8.380 nan 0.000 0.540 193 S N -0.138 115.771 115.700 0.348 0.000 2.568 193 S HA 0.532 5.002 4.470 0.001 0.000 0.302 193 S C -0.334 174.634 174.600 0.613 0.000 1.082 193 S CA -0.880 57.587 58.200 0.445 0.000 1.009 193 S CB 2.383 65.884 63.200 0.501 0.000 1.069 193 S HN 0.071 nan 8.310 nan 0.000 0.500 194 D N 1.133 121.873 120.400 0.566 0.000 2.342 194 D HA 0.678 5.318 4.640 0.001 0.000 0.243 194 D C -0.872 175.566 176.300 0.231 0.000 1.019 194 D CA -0.345 53.963 54.000 0.513 0.000 0.864 194 D CB 1.940 43.047 40.800 0.512 0.000 1.315 194 D HN 0.590 nan 8.370 nan 0.000 0.468 195 A N 2.033 124.757 122.820 -0.160 0.000 2.414 195 A HA 0.632 4.953 4.320 0.001 0.000 0.286 195 A C -1.600 175.604 177.584 -0.632 0.000 1.073 195 A CA -0.792 50.895 52.037 -0.583 0.000 0.727 195 A CB 0.530 18.712 19.000 -1.364 0.000 1.215 195 A HN 0.549 nan 8.150 nan 0.000 0.430 196 Y N -0.250 119.564 120.300 -0.810 0.000 2.597 196 Y HA 0.787 5.337 4.550 0.001 0.000 0.340 196 Y C 0.595 176.104 175.900 -0.653 0.000 1.097 196 Y CA -1.417 56.078 58.100 -1.008 0.000 1.037 196 Y CB 1.072 38.359 38.460 -1.956 0.000 1.305 196 Y HN 0.575 nan 8.280 nan 0.000 0.463 197 R N 0.519 120.801 120.500 -0.364 0.000 3.641 197 R HA -0.182 4.159 4.340 0.001 0.000 0.286 197 R C -1.391 174.875 176.300 -0.057 0.000 1.153 197 R CA 0.593 56.594 56.100 -0.165 0.000 0.775 197 R CB -2.294 27.656 30.300 -0.583 0.000 1.215 197 R HN 0.904 nan 8.270 nan 0.000 0.474 198 N N 0.627 119.236 118.700 -0.152 0.000 2.472 198 N HA 0.305 5.045 4.740 0.001 0.000 0.277 198 N C -0.506 174.870 175.510 -0.223 0.000 1.081 198 N CA -0.012 52.916 53.050 -0.202 0.000 0.973 198 N CB 1.264 39.559 38.487 -0.321 0.000 1.105 198 N HN 0.192 nan 8.380 nan 0.000 0.470 199 Y N 1.309 121.312 120.300 -0.495 0.000 2.479 199 Y HA 0.148 4.698 4.550 0.001 0.000 0.338 199 Y C -1.633 173.918 175.900 -0.582 0.000 1.055 199 Y CA -1.121 56.511 58.100 -0.780 0.000 1.023 199 Y CB 1.267 38.731 38.460 -1.660 0.000 1.287 199 Y HN 0.457 nan 8.280 nan 0.000 0.447 200 D N 6.585 126.222 120.400 -1.271 0.000 2.329 200 D HA 0.276 4.916 4.640 0.001 0.000 0.232 200 D C -2.608 172.877 176.300 -1.359 0.000 1.088 200 D CA -1.968 51.366 54.000 -1.110 0.000 0.835 200 D CB 2.402 42.690 40.800 -0.854 0.000 1.078 200 D HN 0.346 nan 8.370 nan 0.000 0.495 201 P HA -0.104 nan 4.420 nan 0.000 0.221 201 P C 1.515 178.484 177.300 -0.552 0.000 1.150 201 P CA 0.970 63.742 63.100 -0.547 0.000 0.800 201 P CB 0.319 31.974 31.700 -0.075 0.000 0.787 202 K N 0.790 120.606 120.400 -0.974 0.000 2.020 202 K HA -0.163 4.158 4.320 0.001 0.000 0.212 202 K C 0.792 177.114 176.600 -0.463 0.000 1.050 202 K CA 1.597 57.359 56.287 -0.875 0.000 0.929 202 K CB -0.088 31.590 32.500 -1.369 0.000 0.714 202 K HN 0.054 nan 8.250 nan 0.000 0.443 203 K N 0.492 120.588 120.400 -0.505 0.000 2.726 203 K HA 0.167 4.487 4.320 0.001 0.000 0.209 203 K C -0.699 175.673 176.600 -0.380 0.000 1.082 203 K CA -0.178 55.887 56.287 -0.370 0.000 1.081 203 K CB 0.597 32.883 32.500 -0.357 0.000 0.830 203 K HN 0.213 nan 8.250 nan 0.000 0.470 204 N N 0.982 119.455 118.700 -0.378 0.000 2.727 204 N HA -0.215 4.525 4.740 0.001 0.000 0.249 204 N C 0.625 175.897 175.510 -0.398 0.000 1.048 204 N CA 1.232 54.123 53.050 -0.264 0.000 0.714 204 N CB -1.019 37.398 38.487 -0.116 0.000 0.959 204 N HN 0.749 nan 8.380 nan 0.000 0.544 205 G N -1.404 106.974 108.800 -0.703 0.000 2.176 205 G HA2 -0.355 3.605 3.960 0.001 0.000 0.253 205 G HA3 -0.355 3.605 3.960 0.001 0.000 0.253 205 G C 0.697 175.237 174.900 -0.599 0.000 0.979 205 G CA 0.942 45.641 45.100 -0.668 0.000 0.641 205 G HN 1.066 nan 8.290 nan 0.000 0.530 206 S N -1.055 114.324 115.700 -0.535 0.000 2.701 206 S HA 0.525 4.996 4.470 0.001 0.000 0.220 206 S C 1.625 175.986 174.600 -0.397 0.000 0.954 206 S CA 1.138 59.080 58.200 -0.430 0.000 0.936 206 S CB 0.210 63.195 63.200 -0.359 0.000 0.777 206 S HN 0.664 nan 8.310 nan 0.000 0.518 207 M N 0.343 119.677 119.600 -0.444 0.000 2.363 207 M HA 0.477 4.957 4.480 0.001 0.000 0.243 207 M C 0.413 176.460 176.300 -0.421 0.000 1.364 207 M CA 0.168 55.213 55.300 -0.424 0.000 1.104 207 M CB 0.536 32.864 32.600 -0.454 0.000 1.570 207 M HN 0.287 nan 8.290 nan 0.000 0.564 208 A N 2.789 125.331 122.820 -0.464 0.000 2.444 208 A HA 0.288 4.609 4.320 0.001 0.000 0.273 208 A C -0.930 176.443 177.584 -0.352 0.000 1.136 208 A CA 0.021 51.798 52.037 -0.434 0.000 0.799 208 A CB -0.298 18.419 19.000 -0.473 0.000 1.081 208 A HN 0.462 nan 8.150 nan 0.000 0.509 209 D N 1.920 122.109 120.400 -0.353 0.000 2.494 209 D HA 0.473 5.113 4.640 0.001 0.000 0.259 209 D C 1.411 177.452 176.300 -0.430 0.000 1.109 209 D CA 0.248 54.045 54.000 -0.338 0.000 1.040 209 D CB 1.372 41.990 40.800 -0.303 0.000 1.175 209 D HN 0.409 nan 8.370 nan 0.000 0.584 210 G N -0.445 108.052 108.800 -0.505 0.000 2.499 210 G HA2 0.019 3.980 3.960 0.001 0.000 0.213 210 G HA3 0.019 3.980 3.960 0.001 0.000 0.213 210 G C 0.032 174.319 174.900 -1.022 0.000 1.230 210 G CA 0.366 45.001 45.100 -0.775 0.000 0.813 210 G HN 0.339 nan 8.290 nan 0.000 0.542 211 F N -0.183 119.382 119.950 -0.642 0.000 2.507 211 F HA 0.597 5.124 4.527 0.000 0.000 0.325 211 F C 0.468 175.990 175.800 -0.463 0.000 1.116 211 F CA -0.698 56.940 58.000 -0.605 0.000 0.930 211 F CB 2.706 41.171 39.000 -0.893 0.000 1.146 211 F HN 0.120 nan 8.300 nan 0.000 0.447 212 G N 3.449 112.153 108.800 -0.159 0.000 4.782 212 G HA2 0.319 4.279 3.960 0.001 0.000 0.327 212 G HA3 0.319 4.279 3.960 0.001 0.000 0.327 212 G C -3.015 171.825 174.900 -0.100 0.000 1.466 212 G CA -1.298 43.710 45.100 -0.154 0.000 1.017 212 G HN 0.237 nan 8.290 nan 0.000 0.543 213 P HA 0.228 nan 4.420 nan 0.000 0.266 213 P C -0.494 176.792 177.300 -0.023 0.000 1.586 213 P CA 0.080 63.193 63.100 0.022 0.000 1.088 213 P CB 0.468 32.280 31.700 0.186 0.000 1.584 214 K N 1.525 121.902 120.400 -0.039 0.000 2.430 214 K HA 0.388 4.709 4.320 0.001 0.000 0.268 214 K C 0.314 176.918 176.600 0.008 0.000 1.043 214 K CA -0.908 55.380 56.287 0.003 0.000 0.899 214 K CB 1.121 33.643 32.500 0.038 0.000 1.472 214 K HN 0.033 nan 8.250 nan 0.000 0.451 215 Q N 0.071 119.899 119.800 0.046 0.000 2.286 215 Q HA -0.312 4.028 4.340 0.001 0.000 0.417 215 Q C 0.243 176.249 176.000 0.010 0.000 0.587 215 Q CA 2.373 58.201 55.803 0.042 0.000 0.976 215 Q CB -1.207 27.582 28.738 0.085 0.000 2.322 215 Q HN 0.690 nan 8.270 nan 0.000 0.927 216 K N 2.293 122.701 120.400 0.012 0.000 2.469 216 K HA 0.061 4.382 4.320 0.001 0.000 0.201 216 K C 0.202 176.790 176.600 -0.019 0.000 1.028 216 K CA 0.109 56.399 56.287 0.004 0.000 1.170 216 K CB 0.093 32.608 32.500 0.026 0.000 0.874 216 K HN 0.338 nan 8.250 nan 0.000 0.507 217 Q N 0.073 119.850 119.800 -0.039 0.000 2.479 217 Q HA 0.121 4.462 4.340 0.001 0.000 0.267 217 Q C 0.461 176.418 176.000 -0.071 0.000 1.071 217 Q CA -0.081 55.681 55.803 -0.068 0.000 0.935 217 Q CB 0.431 29.127 28.738 -0.071 0.000 1.295 217 Q HN 0.097 nan 8.270 nan 0.000 0.476 218 G N 0.822 109.555 108.800 -0.110 0.000 2.525 218 G HA2 0.483 4.443 3.960 0.001 0.000 0.287 218 G HA3 0.483 4.443 3.960 0.001 0.000 0.287 218 G C -2.365 172.407 174.900 -0.214 0.000 1.350 218 G CA -1.356 43.656 45.100 -0.147 0.000 1.039 218 G HN 0.717 nan 8.290 nan 0.000 0.513 219 P HA 0.266 nan 4.420 nan 0.000 0.276 219 P C 0.592 177.499 177.300 -0.656 0.000 1.261 219 P CA 0.934 63.820 63.100 -0.356 0.000 0.800 219 P CB 1.227 32.767 31.700 -0.266 0.000 1.066 220 G N -0.125 108.444 108.800 -0.384 0.000 2.162 220 G HA2 -0.197 3.764 3.960 0.001 0.000 0.260 220 G HA3 -0.197 3.764 3.960 0.001 0.000 0.260 220 G C 0.136 174.942 174.900 -0.156 0.000 0.976 220 G CA -0.320 44.612 45.100 -0.280 0.000 0.655 220 G HN 0.615 nan 8.290 nan 0.000 0.533 221 N N 0.790 119.401 118.700 -0.149 0.000 2.497 221 N HA 0.488 5.229 4.740 0.001 0.000 0.271 221 N C 0.508 176.004 175.510 -0.024 0.000 1.142 221 N CA 0.370 53.358 53.050 -0.103 0.000 0.965 221 N CB 0.649 39.096 38.487 -0.066 0.000 1.077 221 N HN 0.511 nan 8.380 nan 0.000 0.462 222 R N 1.184 121.599 120.500 -0.142 0.000 2.725 222 R HA 0.517 4.858 4.340 0.001 0.000 0.277 222 R C -1.146 174.970 176.300 -0.306 0.000 0.987 222 R CA -0.652 55.416 56.100 -0.053 0.000 0.901 222 R CB 1.532 31.828 30.300 -0.007 0.000 1.207 222 R HN 0.351 nan 8.270 nan 0.000 0.463 223 F N 0.935 120.890 119.950 0.008 0.000 2.518 223 F HA 0.508 5.036 4.527 0.001 0.000 0.323 223 F C -0.480 175.349 175.800 0.048 0.000 1.129 223 F CA -0.856 57.151 58.000 0.011 0.000 0.920 223 F CB 2.199 41.232 39.000 0.055 0.000 1.160 223 F HN 0.022 nan 8.300 nan 0.000 0.440 224 V N 1.530 121.565 119.914 0.201 0.000 2.686 224 V HA 0.659 4.780 4.120 0.001 0.000 0.306 224 V C 0.350 176.586 176.094 0.236 0.000 1.065 224 V CA -0.858 61.557 62.300 0.192 0.000 0.894 224 V CB 1.368 33.275 31.823 0.140 0.000 1.004 224 V HN 1.000 nan 8.190 nan 0.000 0.424 225 G N 2.848 111.815 108.800 0.279 0.000 2.198 225 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 225 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 225 G C 0.251 175.386 174.900 0.392 0.000 1.025 225 G CA 0.290 45.589 45.100 0.332 0.000 0.769 225 G HN 0.775 nan 8.290 nan 0.000 0.507 226 C N -0.399 119.175 119.300 0.456 0.000 2.382 226 C HA 0.857 5.318 4.460 0.001 0.000 0.363 226 C C 0.838 176.263 174.990 0.724 0.000 1.213 226 C CA -0.688 58.651 59.018 0.534 0.000 2.363 226 C CB 1.108 29.102 27.740 0.424 0.000 2.397 226 C HN 0.582 nan 8.230 nan 0.000 0.573 227 R N 0.930 121.881 120.500 0.751 0.000 2.628 227 R HA 0.688 5.028 4.340 0.001 0.000 0.288 227 R C -1.181 175.543 176.300 0.706 0.000 0.980 227 R CA -0.236 56.348 56.100 0.807 0.000 0.891 227 R CB 1.760 32.494 30.300 0.724 0.000 1.188 227 R HN 0.810 nan 8.270 nan 0.000 0.450 228 A N 3.162 126.273 122.820 0.485 0.000 2.357 228 A HA 0.641 4.961 4.320 0.001 0.000 0.295 228 A C -1.629 175.866 177.584 -0.148 0.000 1.121 228 A CA -0.659 51.386 52.037 0.015 0.000 0.742 228 A CB 0.433 19.289 19.000 -0.240 0.000 1.181 228 A HN 0.808 nan 8.150 nan 0.000 0.454 229 W N 0.571 121.565 121.300 -0.510 0.000 3.107 229 W HA 0.675 5.335 4.660 0.000 0.000 0.331 229 W C -0.130 176.207 176.519 -0.304 0.000 1.204 229 W CA -0.730 56.191 57.345 -0.708 0.000 1.184 229 W CB 0.594 29.185 29.460 -1.448 0.000 1.421 229 W HN 0.819 nan 8.180 nan 0.000 0.544 230 E N 0.799 121.000 120.200 0.001 0.000 2.440 230 E HA -0.281 4.070 4.350 0.001 0.000 0.246 230 E C -0.330 176.353 176.600 0.138 0.000 1.165 230 E CA 0.716 57.191 56.400 0.125 0.000 0.726 230 E CB -1.252 28.464 29.700 0.026 0.000 1.271 230 E HN 0.468 nan 8.360 nan 0.000 0.397 231 N N -0.086 118.642 118.700 0.047 0.000 2.508 231 N HA 0.113 4.853 4.740 0.001 0.000 0.285 231 N C 1.263 176.888 175.510 0.190 0.000 1.144 231 N CA 0.532 53.606 53.050 0.039 0.000 0.978 231 N CB 1.452 39.834 38.487 -0.175 0.000 1.180 231 N HN 0.157 nan 8.380 nan 0.000 0.484 232 S N 0.245 116.025 115.700 0.133 0.000 2.382 232 S HA -0.159 4.311 4.470 0.001 0.000 0.228 232 S C 0.972 175.617 174.600 0.076 0.000 1.027 232 S CA 1.165 59.503 58.200 0.230 0.000 0.991 232 S CB 0.056 63.247 63.200 -0.015 0.000 0.823 232 S HN 0.601 nan 8.310 nan 0.000 0.469 233 D N 1.281 121.618 120.400 -0.105 0.000 2.541 233 D HA 0.250 4.891 4.640 0.001 0.000 0.261 233 D C -0.262 175.971 176.300 -0.113 0.000 1.415 233 D CA 0.467 54.373 54.000 -0.157 0.000 1.059 233 D CB 0.131 40.781 40.800 -0.250 0.000 0.971 233 D HN 0.275 nan 8.370 nan 0.000 0.308 234 D N -1.397 118.911 120.400 -0.153 0.000 2.423 234 D HA 0.379 5.019 4.640 0.001 0.000 0.235 234 D C 0.808 177.003 176.300 -0.175 0.000 1.011 234 D CA -0.558 53.360 54.000 -0.137 0.000 0.963 234 D CB 1.839 42.567 40.800 -0.119 0.000 1.349 234 D HN 0.311 nan 8.370 nan 0.000 0.508 235 G N 0.112 108.813 108.800 -0.165 0.000 2.454 235 G HA2 -0.048 3.913 3.960 0.001 0.000 0.214 235 G HA3 -0.048 3.913 3.960 0.001 0.000 0.214 235 G C 0.071 174.834 174.900 -0.228 0.000 1.217 235 G CA 0.683 45.665 45.100 -0.196 0.000 0.799 235 G HN 0.321 nan 8.290 nan 0.000 0.538 236 F N 0.053 119.874 119.950 -0.215 0.000 2.520 236 F HA 0.556 5.084 4.527 0.000 0.000 0.322 236 F C -0.991 174.726 175.800 -0.137 0.000 1.103 236 F CA -1.476 56.438 58.000 -0.143 0.000 0.926 236 F CB 2.452 41.413 39.000 -0.065 0.000 1.154 236 F HN -0.087 nan 8.300 nan 0.000 0.453 237 D N 2.884 123.290 120.400 0.010 0.000 2.686 237 D HA 0.389 5.029 4.640 0.001 0.000 0.249 237 D C -0.795 175.500 176.300 -0.008 0.000 1.260 237 D CA -0.270 53.724 54.000 -0.010 0.000 0.910 237 D CB 1.627 42.386 40.800 -0.069 0.000 1.323 237 D HN 0.315 nan 8.370 nan 0.000 0.561 238 L N 4.468 125.696 121.223 0.008 0.000 3.017 238 L HA 0.361 4.701 4.340 0.001 0.000 0.255 238 L C 0.244 177.157 176.870 0.073 0.000 1.247 238 L CA -0.638 54.184 54.840 -0.029 0.000 1.038 238 L CB -0.804 41.114 42.059 -0.236 0.000 1.380 238 L HN 0.376 nan 8.230 nan 0.000 0.548 239 F N 1.698 121.625 119.950 -0.038 0.000 2.604 239 F HA -0.011 4.516 4.527 0.000 0.000 0.393 239 F C 1.346 177.145 175.800 -0.003 0.000 1.043 239 F CA 0.527 58.514 58.000 -0.021 0.000 1.227 239 F CB 0.114 39.086 39.000 -0.048 0.000 1.016 239 F HN 0.384 nan 8.300 nan 0.000 0.556 240 D N 3.005 123.025 120.400 -0.634 0.000 2.772 240 D HA -0.245 4.395 4.640 0.001 0.000 0.233 240 D C -0.765 175.429 176.300 -0.176 0.000 1.143 240 D CA 1.221 54.904 54.000 -0.529 0.000 0.700 240 D CB -1.134 39.241 40.800 -0.709 0.000 1.076 240 D HN 0.502 nan 8.370 nan 0.000 0.430 241 S N -0.342 115.318 115.700 -0.067 0.000 2.519 241 S HA 0.647 5.118 4.470 0.001 0.000 0.309 241 S C -1.926 172.694 174.600 0.033 0.000 1.100 241 S CA -1.020 57.183 58.200 0.006 0.000 1.059 241 S CB 1.927 65.157 63.200 0.050 0.000 1.008 241 S HN 0.013 nan 8.310 nan 0.000 0.478 242 P HA 0.108 nan 4.420 nan 0.000 0.255 242 P C -0.496 176.796 177.300 -0.013 0.000 1.248 242 P CA 0.072 63.158 63.100 -0.024 0.000 0.807 242 P CB 0.255 31.936 31.700 -0.031 0.000 1.150 243 Q N 1.359 121.177 119.800 0.030 0.000 2.279 243 Q HA 0.177 4.518 4.340 0.001 0.000 0.256 243 Q C 0.268 176.337 176.000 0.114 0.000 0.937 243 Q CA -0.256 55.565 55.803 0.031 0.000 0.933 243 Q CB 1.697 30.433 28.738 -0.002 0.000 1.189 243 Q HN 0.158 nan 8.270 nan 0.000 0.417 244 K N 1.906 122.350 120.400 0.072 0.000 2.447 244 K HA 0.183 4.504 4.320 0.001 0.000 0.281 244 K C -0.844 175.888 176.600 0.221 0.000 1.031 244 K CA -0.077 56.306 56.287 0.161 0.000 1.019 244 K CB 0.480 33.018 32.500 0.062 0.000 0.918 244 K HN 0.295 nan 8.250 nan 0.000 0.476 245 V N 4.887 125.031 119.914 0.384 0.000 2.628 245 V HA 0.327 4.448 4.120 0.001 0.000 0.306 245 V C -0.565 175.616 176.094 0.145 0.000 1.045 245 V CA -0.975 61.424 62.300 0.166 0.000 0.905 245 V CB 1.896 33.720 31.823 0.002 0.000 0.997 245 V HN 0.545 nan 8.190 nan 0.000 0.436 246 V N 5.803 125.795 119.914 0.130 0.000 2.417 246 V HA 0.545 4.665 4.120 0.001 0.000 0.291 246 V C -0.339 175.822 176.094 0.112 0.000 1.024 246 V CA -0.355 62.002 62.300 0.096 0.000 0.861 246 V CB 1.620 33.492 31.823 0.081 0.000 0.985 246 V HN 0.668 nan 8.190 nan 0.000 0.436 247 I N 4.583 125.164 120.570 0.018 0.000 2.418 247 I HA 0.541 4.712 4.170 0.001 0.000 0.287 247 I C -0.337 175.743 176.117 -0.063 0.000 1.008 247 I CA -0.334 60.945 61.300 -0.036 0.000 1.104 247 I CB 1.907 39.733 38.000 -0.290 0.000 1.264 247 I HN 0.621 nan 8.210 nan 0.000 0.438 248 E N 5.379 125.590 120.200 0.018 0.000 2.293 248 E HA 0.369 4.719 4.350 0.001 0.000 0.270 248 E C -0.676 175.971 176.600 0.078 0.000 0.879 248 E CA -0.884 55.529 56.400 0.022 0.000 0.756 248 E CB 1.663 31.393 29.700 0.051 0.000 1.208 248 E HN 0.500 nan 8.360 nan 0.000 0.428 249 N N 1.088 119.820 118.700 0.053 0.000 2.716 249 N HA -0.156 4.585 4.740 0.001 0.000 0.250 249 N C -0.977 174.708 175.510 0.293 0.000 1.033 249 N CA 0.753 53.881 53.050 0.130 0.000 0.727 249 N CB -0.675 37.918 38.487 0.176 0.000 0.950 249 N HN 0.268 nan 8.380 nan 0.000 0.541 250 S N -0.826 115.031 115.700 0.263 0.000 2.689 250 S HA 0.703 5.173 4.470 0.001 0.000 0.306 250 S C -0.487 174.500 174.600 0.646 0.000 1.104 250 S CA -0.598 57.914 58.200 0.519 0.000 0.973 250 S CB 1.489 64.923 63.200 0.391 0.000 1.121 250 S HN 0.300 nan 8.310 nan 0.000 0.523 251 W N 0.655 122.303 121.300 0.581 0.000 2.819 251 W HA 0.729 5.389 4.660 0.001 0.000 0.337 251 W C -0.558 176.232 176.519 0.451 0.000 1.077 251 W CA -0.736 56.967 57.345 0.597 0.000 1.226 251 W CB 1.441 31.309 29.460 0.679 0.000 1.419 251 W HN 0.705 nan 8.180 nan 0.000 0.502 252 A N 4.042 127.033 122.820 0.286 0.000 2.411 252 A HA 0.877 5.197 4.320 0.001 0.000 0.285 252 A C -1.588 175.977 177.584 -0.032 0.000 1.129 252 A CA -0.572 51.373 52.037 -0.154 0.000 0.736 252 A CB 0.176 18.523 19.000 -1.088 0.000 1.186 252 A HN 0.671 nan 8.150 nan 0.000 0.445 253 F N -0.664 119.184 119.950 -0.171 0.000 2.631 253 F HA 0.779 5.307 4.527 0.001 0.000 0.308 253 F C 0.648 176.333 175.800 -0.191 0.000 1.097 253 F CA -1.224 56.516 58.000 -0.433 0.000 0.952 253 F CB 1.398 39.673 39.000 -1.209 0.000 1.307 253 F HN 0.585 nan 8.300 nan 0.000 0.450 254 R N 0.728 121.214 120.500 -0.024 0.000 3.516 254 R HA -0.192 4.149 4.340 0.001 0.000 0.271 254 R C -0.900 175.458 176.300 0.097 0.000 1.098 254 R CA 0.659 56.818 56.100 0.098 0.000 0.732 254 R CB -1.740 28.709 30.300 0.248 0.000 1.152 254 R HN 0.743 nan 8.270 nan 0.000 0.455 255 N N 0.108 118.820 118.700 0.019 0.000 2.530 255 N HA 0.264 5.004 4.740 0.001 0.000 0.277 255 N C 1.252 176.817 175.510 0.093 0.000 1.168 255 N CA 1.131 54.207 53.050 0.043 0.000 0.979 255 N CB 1.459 39.917 38.487 -0.048 0.000 1.141 255 N HN 0.370 nan 8.380 nan 0.000 0.459 256 G N 0.708 109.620 108.800 0.187 0.000 2.157 256 G HA2 -0.239 3.721 3.960 0.001 0.000 0.248 256 G HA3 -0.239 3.721 3.960 0.001 0.000 0.248 256 G C 0.031 175.080 174.900 0.249 0.000 0.979 256 G CA -0.288 44.975 45.100 0.272 0.000 0.650 256 G HN 0.532 nan 8.290 nan 0.000 0.529 257 I N 0.902 121.524 120.570 0.087 0.000 2.396 257 I HA 0.211 4.382 4.170 0.001 0.000 0.292 257 I C 0.383 176.150 176.117 -0.584 0.000 0.999 257 I CA -0.862 60.259 61.300 -0.298 0.000 1.310 257 I CB 1.208 38.936 38.000 -0.453 0.000 1.404 257 I HN 0.048 nan 8.210 nan 0.000 0.496 258 N N 5.774 123.923 118.700 -0.919 0.000 2.508 258 N HA 0.077 4.817 4.740 0.001 0.000 0.253 258 N C -0.231 174.842 175.510 -0.728 0.000 1.145 258 N CA 0.228 52.670 53.050 -1.014 0.000 0.973 258 N CB 0.020 37.869 38.487 -1.063 0.000 1.305 258 N HN 0.369 nan 8.380 nan 0.000 0.506 259 Y N 0.449 120.339 120.300 -0.684 0.000 2.468 259 Y HA 0.226 4.776 4.550 0.001 0.000 0.268 259 Y C 0.758 176.110 175.900 -0.914 0.000 1.177 259 Y CA -0.359 57.216 58.100 -0.875 0.000 1.265 259 Y CB 0.358 38.117 38.460 -1.168 0.000 1.103 259 Y HN 0.557 nan 8.280 nan 0.000 0.522 260 W N -0.291 120.886 121.300 -0.205 0.000 3.005 260 W HA 0.204 4.864 4.660 0.001 0.000 0.374 260 W C 0.495 176.908 176.519 -0.176 0.000 1.076 260 W CA -0.302 56.889 57.345 -0.258 0.000 1.794 260 W CB -0.117 28.961 29.460 -0.637 0.000 1.113 260 W HN 0.174 nan 8.180 nan 0.000 0.584 261 N N 2.002 120.694 118.700 -0.014 0.000 2.708 261 N HA -0.232 4.508 4.740 0.001 0.000 0.249 261 N C -0.725 174.819 175.510 0.057 0.000 1.097 261 N CA 1.075 54.125 53.050 -0.001 0.000 0.710 261 N CB -1.193 37.297 38.487 0.004 0.000 1.032 261 N HN -0.065 nan 8.380 nan 0.000 0.551 262 D N -0.578 119.883 120.400 0.101 0.000 2.339 262 D HA 0.276 4.916 4.640 0.001 0.000 0.241 262 D C 1.208 177.602 176.300 0.158 0.000 1.183 262 D CA 0.387 54.493 54.000 0.178 0.000 0.859 262 D CB 0.595 41.593 40.800 0.330 0.000 1.067 262 D HN 0.309 nan 8.370 nan 0.000 0.484 263 S N 2.535 118.304 115.700 0.114 0.000 2.474 263 S HA -0.058 4.413 4.470 0.001 0.000 0.235 263 S C 1.285 175.948 174.600 0.104 0.000 0.997 263 S CA 0.485 58.738 58.200 0.088 0.000 0.949 263 S CB 0.128 63.365 63.200 0.061 0.000 0.766 263 S HN 0.407 nan 8.310 nan 0.000 0.517 264 A N 0.310 123.209 122.820 0.132 0.000 2.637 264 A HA 0.532 4.853 4.320 0.001 0.000 0.293 264 A C -0.016 177.649 177.584 0.135 0.000 1.216 264 A CA -0.821 51.279 52.037 0.105 0.000 0.956 264 A CB -0.577 18.461 19.000 0.064 0.000 1.174 264 A HN 0.443 nan 8.150 nan 0.000 0.525 265 F N 0.931 120.911 119.950 0.049 0.000 2.623 265 F HA 0.232 4.760 4.527 0.001 0.000 0.383 265 F C 0.987 176.799 175.800 0.019 0.000 1.077 265 F CA 0.993 59.031 58.000 0.063 0.000 1.268 265 F CB 0.830 39.875 39.000 0.075 0.000 1.053 265 F HN 0.200 nan 8.300 nan 0.000 0.571 266 A N 5.018 127.451 122.820 -0.645 0.000 2.605 266 A HA 0.430 4.751 4.320 0.001 0.000 0.292 266 A C 0.630 177.855 177.584 -0.598 0.000 1.055 266 A CA 0.175 51.940 52.037 -0.455 0.000 0.969 266 A CB -0.784 18.043 19.000 -0.288 0.000 1.236 266 A HN 0.968 nan 8.150 nan 0.000 0.534 267 G N 0.089 108.215 108.800 -1.124 0.000 2.441 267 G HA2 0.260 4.220 3.960 0.001 0.000 0.243 267 G HA3 0.260 4.220 3.960 0.001 0.000 0.243 267 G C 0.432 175.213 174.900 -0.198 0.000 1.281 267 G CA -0.235 44.499 45.100 -0.611 0.000 0.854 267 G HN 0.279 nan 8.290 nan 0.000 0.560 268 N N 1.180 119.789 118.700 -0.151 0.000 2.207 268 N HA -0.048 4.693 4.740 0.001 0.000 0.182 268 N C 1.819 177.315 175.510 -0.023 0.000 1.020 268 N CA 1.361 54.360 53.050 -0.084 0.000 0.858 268 N CB 0.020 38.441 38.487 -0.110 0.000 0.991 268 N HN 1.013 nan 8.380 nan 0.000 0.427 269 G N 1.539 110.332 108.800 -0.012 0.000 2.204 269 G HA2 -0.209 3.751 3.960 0.001 0.000 0.244 269 G HA3 -0.209 3.751 3.960 0.001 0.000 0.244 269 G C -0.430 174.454 174.900 -0.026 0.000 1.062 269 G CA -0.355 44.753 45.100 0.013 0.000 0.798 269 G HN 0.278 nan 8.290 nan 0.000 0.496 270 N N -0.235 118.431 118.700 -0.056 0.000 2.492 270 N HA 0.541 5.281 4.740 0.001 0.000 0.289 270 N C 1.432 176.866 175.510 -0.126 0.000 1.133 270 N CA 0.148 53.154 53.050 -0.074 0.000 0.961 270 N CB 1.601 40.051 38.487 -0.062 0.000 1.186 270 N HN 0.238 nan 8.380 nan 0.000 0.493 271 G N 0.950 109.638 108.800 -0.187 0.000 2.607 271 G HA2 -0.023 3.938 3.960 0.001 0.000 0.215 271 G HA3 -0.023 3.938 3.960 0.001 0.000 0.215 271 G C -0.165 174.447 174.900 -0.480 0.000 1.275 271 G CA 0.357 45.227 45.100 -0.384 0.000 0.842 271 G HN 0.493 nan 8.290 nan 0.000 0.555 272 F N 1.151 120.947 119.950 -0.257 0.000 2.308 272 F HA 0.401 4.928 4.527 0.000 0.000 0.370 272 F C 0.415 176.141 175.800 -0.124 0.000 1.100 272 F CA -0.725 57.136 58.000 -0.231 0.000 1.108 272 F CB 1.667 40.379 39.000 -0.481 0.000 1.293 272 F HN -0.037 nan 8.300 nan 0.000 0.478 273 K N 4.990 125.434 120.400 0.073 0.000 2.219 273 K HA 0.319 4.640 4.320 0.001 0.000 0.280 273 K C -0.169 176.466 176.600 0.059 0.000 1.104 273 K CA -0.202 56.109 56.287 0.040 0.000 0.925 273 K CB 0.189 32.697 32.500 0.014 0.000 1.261 273 K HN 0.766 nan 8.250 nan 0.000 0.445 274 L N 4.023 125.288 121.223 0.068 0.000 2.888 274 L HA 0.334 4.674 4.340 0.001 0.000 0.237 274 L C 0.620 177.595 176.870 0.176 0.000 1.288 274 L CA -0.286 54.618 54.840 0.106 0.000 1.110 274 L CB 0.077 42.265 42.059 0.214 0.000 1.441 274 L HN 0.933 nan 8.230 nan 0.000 0.474 275 G N -1.350 107.522 108.800 0.119 0.000 2.343 275 G HA2 0.477 4.437 3.960 0.001 0.000 0.289 275 G HA3 0.477 4.437 3.960 0.001 0.000 0.289 275 G C -1.082 173.857 174.900 0.064 0.000 1.295 275 G CA -0.097 45.082 45.100 0.132 0.000 0.869 275 G HN 0.264 nan 8.290 nan 0.000 0.522 276 G N -1.369 107.392 108.800 -0.064 0.000 2.376 276 G HA2 0.518 4.479 3.960 0.001 0.000 0.302 276 G HA3 0.518 4.479 3.960 0.001 0.000 0.302 276 G C 0.093 174.705 174.900 -0.478 0.000 1.586 276 G CA 0.551 45.527 45.100 -0.206 0.000 0.907 276 G HN 1.981 nan 8.290 nan 0.000 0.655 277 N N 0.166 118.655 118.700 -0.352 0.000 2.714 277 N HA -0.252 4.489 4.740 0.001 0.000 0.250 277 N C 0.827 176.234 175.510 -0.172 0.000 1.117 277 N CA 1.402 54.283 53.050 -0.282 0.000 0.719 277 N CB -0.421 37.746 38.487 -0.533 0.000 1.081 277 N HN 1.018 nan 8.380 nan 0.000 0.557 278 Q N -3.589 116.144 119.800 -0.111 0.000 2.481 278 Q HA -0.223 4.117 4.340 0.001 0.000 0.258 278 Q C 0.095 176.050 176.000 -0.075 0.000 0.961 278 Q CA 0.961 56.725 55.803 -0.065 0.000 1.121 278 Q CB -1.606 27.108 28.738 -0.041 0.000 1.503 278 Q HN 0.600 nan 8.270 nan 0.000 0.544 279 A N 0.249 123.002 122.820 -0.111 0.000 2.425 279 A HA 0.440 4.761 4.320 0.001 0.000 0.249 279 A C 0.461 178.009 177.584 -0.060 0.000 1.084 279 A CA -0.209 51.772 52.037 -0.093 0.000 0.781 279 A CB 0.746 19.672 19.000 -0.122 0.000 1.019 279 A HN 0.157 nan 8.150 nan 0.000 0.490 280 V N 2.680 122.560 119.914 -0.057 0.000 2.322 280 V HA 0.460 4.581 4.120 0.001 0.000 0.258 280 V C 0.931 176.963 176.094 -0.103 0.000 1.074 280 V CA 0.460 62.724 62.300 -0.060 0.000 0.909 280 V CB 0.420 32.214 31.823 -0.049 0.000 1.090 280 V HN 1.011 nan 8.190 nan 0.000 0.486 281 G N 3.694 112.394 108.800 -0.167 0.000 2.671 281 G HA2 0.284 4.244 3.960 0.001 0.000 0.318 281 G HA3 0.284 4.244 3.960 0.001 0.000 0.318 281 G C -0.074 174.450 174.900 -0.628 0.000 1.250 281 G CA -0.615 44.214 45.100 -0.451 0.000 1.028 281 G HN 0.547 nan 8.290 nan 0.000 0.501 282 N N 2.297 120.764 118.700 -0.387 0.000 3.178 282 N HA 0.083 4.824 4.740 0.001 0.000 0.300 282 N C 0.079 175.491 175.510 -0.162 0.000 1.242 282 N CA 0.110 53.040 53.050 -0.200 0.000 1.192 282 N CB 0.124 38.557 38.487 -0.090 0.000 1.463 282 N HN 0.619 nan 8.380 nan 0.000 0.539 283 H N 0.461 119.574 119.070 0.071 0.000 2.603 283 H HA 0.289 4.846 4.556 0.001 0.000 0.370 283 H C 0.591 175.940 175.328 0.036 0.000 1.225 283 H CA -0.297 55.782 56.048 0.052 0.000 1.410 283 H CB 1.464 31.262 29.762 0.061 0.000 1.495 283 H HN 0.151 nan 8.280 nan 0.000 0.602 284 R N 1.879 122.469 120.500 0.150 0.000 2.502 284 R HA 0.466 4.806 4.340 0.001 0.000 0.300 284 R C -1.815 174.483 176.300 -0.003 0.000 0.984 284 R CA -0.674 55.456 56.100 0.049 0.000 0.882 284 R CB 1.016 31.334 30.300 0.031 0.000 1.180 284 R HN 0.693 nan 8.270 nan 0.000 0.444 285 I N 4.089 124.623 120.570 -0.061 0.000 2.478 285 I HA 0.444 4.614 4.170 0.001 0.000 0.287 285 I C -1.199 174.834 176.117 -0.140 0.000 1.042 285 I CA -0.259 60.960 61.300 -0.135 0.000 1.067 285 I CB 2.127 40.007 38.000 -0.201 0.000 1.233 285 I HN 0.837 nan 8.210 nan 0.000 0.431 286 T N 2.493 116.970 114.554 -0.128 0.000 2.903 286 T HA 0.523 4.874 4.350 0.001 0.000 0.299 286 T C 0.091 174.720 174.700 -0.118 0.000 1.093 286 T CA -0.815 61.217 62.100 -0.113 0.000 1.002 286 T CB 1.783 70.611 68.868 -0.067 0.000 1.127 286 T HN 0.726 nan 8.240 nan 0.000 0.488 287 R N 0.525 120.943 120.500 -0.136 0.000 3.387 287 R HA -0.123 4.218 4.340 0.001 0.000 0.254 287 R C -0.358 175.804 176.300 -0.230 0.000 1.006 287 R CA 0.612 56.596 56.100 -0.192 0.000 0.677 287 R CB -2.242 27.971 30.300 -0.145 0.000 1.063 287 R HN 0.720 nan 8.270 nan 0.000 0.453 288 S N -0.720 114.871 115.700 -0.182 0.000 2.648 288 S HA 0.721 5.191 4.470 0.001 0.000 0.305 288 S C -0.095 174.470 174.600 -0.058 0.000 1.094 288 S CA -0.800 57.317 58.200 -0.138 0.000 0.983 288 S CB 2.913 65.966 63.200 -0.245 0.000 1.101 288 S HN 0.078 nan 8.310 nan 0.000 0.514 289 V N 1.115 120.985 119.914 -0.073 0.000 2.588 289 V HA 0.845 4.965 4.120 0.001 0.000 0.304 289 V C -0.532 175.668 176.094 0.176 0.000 1.042 289 V CA -0.638 61.574 62.300 -0.147 0.000 0.877 289 V CB 1.475 32.786 31.823 -0.853 0.000 0.996 289 V HN 0.998 nan 8.190 nan 0.000 0.425 290 A N 5.100 128.041 122.820 0.201 0.000 2.359 290 A HA 1.002 5.323 4.320 0.001 0.000 0.303 290 A C -1.134 176.578 177.584 0.213 0.000 1.066 290 A CA -0.449 51.654 52.037 0.110 0.000 0.730 290 A CB 1.284 20.226 19.000 -0.096 0.000 1.211 290 A HN 1.366 nan 8.150 nan 0.000 0.439 291 F N -0.256 119.804 119.950 0.183 0.000 2.654 291 F HA 0.682 5.210 4.527 0.001 0.000 0.308 291 F C 0.729 176.671 175.800 0.237 0.000 1.108 291 F CA -0.408 57.723 58.000 0.218 0.000 0.957 291 F CB 1.197 40.444 39.000 0.411 0.000 1.309 291 F HN 1.577 nan 8.300 nan 0.000 0.446 292 G N 1.654 110.668 108.800 0.358 0.000 2.180 292 G HA2 -0.295 3.665 3.960 0.001 0.000 0.263 292 G HA3 -0.295 3.665 3.960 0.001 0.000 0.263 292 G C -0.345 174.609 174.900 0.089 0.000 0.989 292 G CA 0.266 45.511 45.100 0.241 0.000 0.692 292 G HN 0.904 nan 8.290 nan 0.000 0.526 293 N N -0.182 118.537 118.700 0.032 0.000 2.530 293 N HA 0.281 5.022 4.740 0.001 0.000 0.273 293 N C 1.696 177.213 175.510 0.013 0.000 1.173 293 N CA 0.193 53.244 53.050 0.002 0.000 0.967 293 N CB 1.714 40.174 38.487 -0.045 0.000 1.109 293 N HN -0.038 nan 8.380 nan 0.000 0.453 294 V N 1.120 121.045 119.914 0.018 0.000 2.332 294 V HA -0.192 3.929 4.120 0.001 0.000 0.248 294 V C 1.846 177.945 176.094 0.008 0.000 1.055 294 V CA 1.721 64.032 62.300 0.018 0.000 1.038 294 V CB -0.322 31.522 31.823 0.036 0.000 0.651 294 V HN 0.663 nan 8.190 nan 0.000 0.450 295 S N -1.425 114.275 115.700 0.001 0.000 3.798 295 S HA 0.264 4.735 4.470 0.001 0.000 0.185 295 S C 0.402 174.995 174.600 -0.012 0.000 0.882 295 S CA -0.344 57.852 58.200 -0.008 0.000 1.488 295 S CB 0.279 63.470 63.200 -0.015 0.000 0.639 295 S HN 0.451 nan 8.310 nan 0.000 0.687 296 K N 0.663 121.053 120.400 -0.018 0.000 2.156 296 K HA 0.428 4.749 4.320 0.001 0.000 0.271 296 K C 1.007 177.595 176.600 -0.020 0.000 0.995 296 K CA -0.009 56.275 56.287 -0.006 0.000 0.890 296 K CB 1.160 33.661 32.500 0.001 0.000 1.073 296 K HN 0.581 nan 8.250 nan 0.000 0.454 297 G N 2.726 111.524 108.800 -0.004 0.000 2.414 297 G HA2 -0.115 3.845 3.960 0.001 0.000 0.215 297 G HA3 -0.115 3.845 3.960 0.001 0.000 0.215 297 G C -0.148 174.693 174.900 -0.099 0.000 1.188 297 G CA 0.614 45.688 45.100 -0.044 0.000 0.783 297 G HN 0.419 nan 8.290 nan 0.000 0.537 298 F N 0.545 120.504 119.950 0.016 0.000 2.449 298 F HA 0.503 5.030 4.527 0.000 0.000 0.342 298 F C -0.890 175.018 175.800 0.180 0.000 1.127 298 F CA -1.451 56.676 58.000 0.213 0.000 0.975 298 F CB 2.195 41.372 39.000 0.295 0.000 1.146 298 F HN -0.080 nan 8.300 nan 0.000 0.444 299 D N 2.413 122.894 120.400 0.136 0.000 2.492 299 D HA 0.150 4.790 4.640 0.001 0.000 0.248 299 D C 0.574 176.610 176.300 -0.440 0.000 1.101 299 D CA -0.339 53.565 54.000 -0.161 0.000 0.840 299 D CB 1.652 42.411 40.800 -0.069 0.000 1.209 299 D HN 0.631 nan 8.370 nan 0.000 0.524 300 Q N 3.333 122.577 119.800 -0.927 0.000 2.119 300 Q HA -0.187 4.154 4.340 0.001 0.000 0.201 300 Q C 0.185 176.044 176.000 -0.235 0.000 0.972 300 Q CA 0.920 56.258 55.803 -0.775 0.000 0.847 300 Q CB -0.072 28.217 28.738 -0.749 0.000 0.903 300 Q HN 0.623 nan 8.270 nan 0.000 0.433 301 N N 1.362 119.961 118.700 -0.169 0.000 2.699 301 N HA -0.235 4.506 4.740 0.001 0.000 0.256 301 N C -1.197 174.312 175.510 -0.003 0.000 0.993 301 N CA 1.050 54.074 53.050 -0.042 0.000 0.759 301 N CB -1.482 37.016 38.487 0.018 0.000 0.906 301 N HN 0.556 nan 8.380 nan 0.000 0.541 302 N N -1.956 116.735 118.700 -0.015 0.000 2.714 302 N HA -0.272 4.469 4.740 0.001 0.000 0.250 302 N C -0.655 174.863 175.510 0.014 0.000 1.117 302 N CA 0.899 53.955 53.050 0.010 0.000 0.719 302 N CB -1.336 37.159 38.487 0.013 0.000 1.081 302 N HN 0.652 nan 8.380 nan 0.000 0.557 303 N N 0.870 119.592 118.700 0.037 0.000 2.468 303 N HA 0.186 4.926 4.740 0.001 0.000 0.265 303 N C 0.900 176.458 175.510 0.080 0.000 1.199 303 N CA 0.834 53.922 53.050 0.064 0.000 0.928 303 N CB 0.950 39.519 38.487 0.137 0.000 1.059 303 N HN 0.300 nan 8.380 nan 0.000 0.467 304 A N 2.637 125.475 122.820 0.030 0.000 2.238 304 A HA 0.268 4.588 4.320 0.001 0.000 0.208 304 A C 0.966 178.555 177.584 0.009 0.000 1.177 304 A CA 0.517 52.565 52.037 0.018 0.000 0.804 304 A CB -0.331 18.663 19.000 -0.009 0.000 0.823 304 A HN 0.630 nan 8.150 nan 0.000 0.482 305 G N -1.248 107.566 108.800 0.024 0.000 2.471 305 G HA2 0.483 4.444 3.960 0.001 0.000 0.332 305 G HA3 0.483 4.444 3.960 0.001 0.000 0.332 305 G C 0.151 175.078 174.900 0.044 0.000 1.176 305 G CA -0.151 44.947 45.100 -0.002 0.000 0.949 305 G HN 0.501 nan 8.290 nan 0.000 0.488 306 G N -0.857 107.937 108.800 -0.010 0.000 2.364 306 G HA2 0.451 4.412 3.960 0.001 0.000 0.267 306 G HA3 0.451 4.412 3.960 0.001 0.000 0.267 306 G C -0.327 174.725 174.900 0.254 0.000 1.233 306 G CA -0.078 45.048 45.100 0.043 0.000 0.885 306 G HN 0.586 nan 8.290 nan 0.000 0.490 307 V N 2.068 122.340 119.914 0.597 0.000 2.532 307 V HA 0.416 4.537 4.120 0.001 0.000 0.295 307 V C 0.499 176.709 176.094 0.194 0.000 1.041 307 V CA -0.610 61.907 62.300 0.362 0.000 0.926 307 V CB 1.902 34.004 31.823 0.465 0.000 0.992 307 V HN 0.726 nan 8.190 nan 0.000 0.457 308 T N 4.075 118.675 114.554 0.076 0.000 2.733 308 T HA 0.500 4.851 4.350 0.001 0.000 0.294 308 T C -0.348 174.243 174.700 -0.181 0.000 0.956 308 T CA -0.210 61.890 62.100 0.001 0.000 0.987 308 T CB 0.958 69.845 68.868 0.031 0.000 0.920 308 T HN 0.391 nan 8.240 nan 0.000 0.470 309 V N 6.094 125.731 119.914 -0.461 0.000 2.357 309 V HA 0.490 4.610 4.120 0.001 0.000 0.281 309 V C -0.398 175.386 176.094 -0.517 0.000 1.015 309 V CA -0.682 61.216 62.300 -0.670 0.000 0.827 309 V CB 0.727 31.658 31.823 -1.487 0.000 1.018 309 V HN 0.807 nan 8.190 nan 0.000 0.432 310 I N 3.652 124.049 120.570 -0.288 0.000 2.498 310 I HA 0.497 4.667 4.170 0.001 0.000 0.290 310 I C 0.266 176.279 176.117 -0.173 0.000 1.032 310 I CA -0.694 60.486 61.300 -0.199 0.000 1.073 310 I CB 1.996 39.946 38.000 -0.082 0.000 1.251 310 I HN 0.566 nan 8.210 nan 0.000 0.426 311 N N 4.222 122.822 118.700 -0.167 0.000 2.708 311 N HA -0.159 4.581 4.740 0.001 0.000 0.255 311 N C -0.991 174.431 175.510 -0.148 0.000 1.046 311 N CA 0.564 53.534 53.050 -0.134 0.000 0.715 311 N CB -0.643 37.786 38.487 -0.097 0.000 0.895 311 N HN 0.665 nan 8.380 nan 0.000 0.545 312 N N -0.043 118.566 118.700 -0.152 0.000 2.402 312 N HA 0.467 5.208 4.740 0.001 0.000 0.294 312 N C -0.379 175.110 175.510 -0.035 0.000 1.203 312 N CA -0.073 52.895 53.050 -0.138 0.000 0.838 312 N CB 1.628 39.936 38.487 -0.298 0.000 1.306 312 N HN -0.053 nan 8.380 nan 0.000 0.510 313 T N 0.033 114.568 114.554 -0.031 0.000 2.841 313 T HA 0.371 4.721 4.350 0.001 0.000 0.285 313 T C -0.671 174.017 174.700 -0.019 0.000 0.991 313 T CA -0.444 61.638 62.100 -0.030 0.000 0.966 313 T CB 1.408 70.166 68.868 -0.184 0.000 0.962 313 T HN 0.315 nan 8.240 nan 0.000 0.438 314 S N 2.645 118.370 115.700 0.041 0.000 2.594 314 S HA 0.690 5.160 4.470 0.001 0.000 0.296 314 S C -1.857 172.793 174.600 0.084 0.000 1.124 314 S CA -0.607 57.615 58.200 0.037 0.000 1.011 314 S CB 0.681 63.747 63.200 -0.224 0.000 1.016 314 S HN 0.644 nan 8.310 nan 0.000 0.485 315 Y N 4.061 124.329 120.300 -0.054 0.000 2.421 315 Y HA 0.457 5.008 4.550 0.001 0.000 0.339 315 Y C 0.071 176.054 175.900 0.139 0.000 0.996 315 Y CA -0.833 57.274 58.100 0.012 0.000 1.046 315 Y CB 1.179 39.608 38.460 -0.053 0.000 1.226 315 Y HN 0.853 nan 8.280 nan 0.000 0.445 316 K N 3.420 123.551 120.400 -0.448 0.000 3.156 316 K HA -0.263 4.058 4.320 0.001 0.000 0.266 316 K C -1.018 175.505 176.600 -0.128 0.000 0.966 316 K CA 0.810 56.832 56.287 -0.443 0.000 0.719 316 K CB -0.954 31.009 32.500 -0.895 0.000 1.333 316 K HN 0.812 nan 8.250 nan 0.000 0.468 317 N N -1.312 117.361 118.700 -0.045 0.000 2.491 317 N HA 0.168 4.909 4.740 0.001 0.000 0.279 317 N C 1.426 176.926 175.510 -0.016 0.000 1.236 317 N CA 0.217 53.266 53.050 -0.003 0.000 0.982 317 N CB 0.819 39.310 38.487 0.006 0.000 1.194 317 N HN 0.241 nan 8.380 nan 0.000 0.582 318 G N 0.147 108.943 108.800 -0.007 0.000 2.440 318 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 318 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 318 G C 0.517 175.413 174.900 -0.008 0.000 1.154 318 G CA 0.895 45.990 45.100 -0.008 0.000 0.767 318 G HN 0.508 nan 8.290 nan 0.000 0.552 319 I N -0.266 120.301 120.570 -0.005 0.000 2.571 319 I HA 0.240 4.410 4.170 0.001 0.000 0.289 319 I C -0.072 176.046 176.117 0.001 0.000 1.115 319 I CA -0.855 60.445 61.300 -0.000 0.000 1.045 319 I CB 2.371 40.374 38.000 0.005 0.000 1.238 319 I HN -0.181 nan 8.210 nan 0.000 0.424 320 N N 3.463 122.160 118.700 -0.004 0.000 2.135 320 N HA -0.035 4.705 4.740 0.001 0.000 0.186 320 N C -0.689 174.711 175.510 -0.183 0.000 1.027 320 N CA 1.563 54.574 53.050 -0.065 0.000 0.849 320 N CB 0.056 38.539 38.487 -0.008 0.000 1.002 320 N HN 0.413 nan 8.380 nan 0.000 0.425 321 Y N -1.069 119.255 120.300 0.040 0.000 2.329 321 Y HA 0.537 5.087 4.550 0.000 0.000 0.328 321 Y C 0.351 176.334 175.900 0.138 0.000 0.992 321 Y CA -1.135 57.059 58.100 0.158 0.000 1.151 321 Y CB 2.037 40.448 38.460 -0.082 0.000 1.150 321 Y HN -0.124 nan 8.280 nan 0.000 0.450 322 G N 2.931 111.940 108.800 0.348 0.000 2.955 322 G HA2 0.499 4.460 3.960 0.001 0.000 0.336 322 G HA3 0.499 4.460 3.960 0.001 0.000 0.336 322 G C -1.266 173.645 174.900 0.018 0.000 1.264 322 G CA -0.216 44.966 45.100 0.137 0.000 1.096 322 G HN 0.464 nan 8.290 nan 0.000 0.486 323 F N 2.230 122.169 119.950 -0.018 0.000 2.597 323 F HA 0.375 4.902 4.527 0.000 0.000 0.336 323 F C 1.167 176.960 175.800 -0.011 0.000 1.432 323 F CA -1.096 56.882 58.000 -0.037 0.000 1.120 323 F CB 1.861 40.759 39.000 -0.170 0.000 1.253 323 F HN 0.464 nan 8.300 nan 0.000 0.546 324 G N -0.256 108.597 108.800 0.090 0.000 3.690 324 G HA2 0.289 4.250 3.960 0.001 0.000 0.283 324 G HA3 0.289 4.250 3.960 0.001 0.000 0.283 324 G C 0.086 175.021 174.900 0.058 0.000 1.057 324 G CA -0.038 45.102 45.100 0.067 0.000 0.821 324 G HN 0.266 nan 8.290 nan 0.000 0.526 325 S N 0.291 116.037 115.700 0.075 0.000 2.664 325 S HA 0.435 4.905 4.470 0.001 0.000 0.304 325 S C -0.134 174.519 174.600 0.088 0.000 1.099 325 S CA -0.777 57.459 58.200 0.061 0.000 1.003 325 S CB 1.261 64.482 63.200 0.036 0.000 1.092 325 S HN 0.252 nan 8.310 nan 0.000 0.525 326 N N 1.304 120.039 118.700 0.058 0.000 2.416 326 N HA 0.257 4.997 4.740 0.001 0.000 0.246 326 N C -0.148 175.396 175.510 0.056 0.000 1.260 326 N CA -0.095 52.985 53.050 0.050 0.000 0.897 326 N CB 0.314 38.818 38.487 0.027 0.000 1.110 326 N HN 0.482 nan 8.380 nan 0.000 0.439 327 V N -1.484 118.450 119.914 0.033 0.000 3.074 327 V HA 0.474 4.595 4.120 0.001 0.000 0.314 327 V C -0.000 176.088 176.094 -0.009 0.000 1.117 327 V CA -1.132 61.173 62.300 0.008 0.000 1.014 327 V CB 1.661 33.452 31.823 -0.052 0.000 1.057 327 V HN 0.619 nan 8.190 nan 0.000 0.438 328 Q N 1.125 120.915 119.800 -0.017 0.000 2.373 328 Q HA 0.310 4.650 4.340 0.001 0.000 0.255 328 Q C 0.376 176.363 176.000 -0.022 0.000 0.980 328 Q CA 0.017 55.809 55.803 -0.017 0.000 0.882 328 Q CB 1.129 29.855 28.738 -0.020 0.000 1.249 328 Q HN 1.069 nan 8.270 nan 0.000 0.438 329 S N 1.821 117.511 115.700 -0.016 0.000 2.546 329 S HA 0.293 4.764 4.470 0.001 0.000 0.290 329 S C 0.858 175.447 174.600 -0.019 0.000 1.290 329 S CA 1.123 59.314 58.200 -0.016 0.000 1.069 329 S CB -0.189 63.004 63.200 -0.011 0.000 0.846 329 S HN 0.985 nan 8.310 nan 0.000 0.495 330 G N 3.592 112.380 108.800 -0.021 0.000 2.213 330 G HA2 -0.151 3.809 3.960 0.001 0.000 0.226 330 G HA3 -0.151 3.809 3.960 0.001 0.000 0.226 330 G C -0.130 174.753 174.900 -0.029 0.000 0.992 330 G CA -0.138 44.949 45.100 -0.021 0.000 0.632 330 G HN 0.671 nan 8.290 nan 0.000 0.511 331 Q N 0.198 119.973 119.800 -0.042 0.000 2.235 331 Q HA 0.730 5.071 4.340 0.001 0.000 0.256 331 Q C -0.266 175.677 176.000 -0.095 0.000 0.951 331 Q CA -0.284 55.480 55.803 -0.065 0.000 0.890 331 Q CB 2.146 30.838 28.738 -0.076 0.000 1.279 331 Q HN 0.465 nan 8.270 nan 0.000 0.444 332 K N 1.451 121.789 120.400 -0.102 0.000 2.571 332 K HA 0.285 4.606 4.320 0.001 0.000 0.252 332 K C -1.285 175.295 176.600 -0.033 0.000 0.956 332 K CA -0.424 55.804 56.287 -0.097 0.000 0.822 332 K CB 1.150 33.650 32.500 0.000 0.000 1.286 332 K HN 0.675 nan 8.250 nan 0.000 0.439 333 H N 1.101 120.280 119.070 0.182 0.000 2.757 333 H HA 0.089 4.645 4.556 0.000 0.000 0.370 333 H C -1.143 174.369 175.328 0.307 0.000 1.172 333 H CA 0.210 56.416 56.048 0.264 0.000 1.426 333 H CB 0.559 30.541 29.762 0.366 0.000 1.438 333 H HN 0.383 nan 8.280 nan 0.000 0.612 334 Y N 2.051 122.519 120.300 0.280 0.000 2.363 334 Y HA 0.296 4.846 4.550 0.000 0.000 0.325 334 Y C -1.852 174.094 175.900 0.078 0.000 0.984 334 Y CA -1.032 57.158 58.100 0.150 0.000 1.248 334 Y CB 0.322 38.803 38.460 0.034 0.000 1.116 334 Y HN 0.443 nan 8.280 nan 0.000 0.470 335 F N 5.957 125.651 119.950 -0.426 0.000 2.449 335 F HA 0.689 5.217 4.527 0.001 0.000 0.342 335 F C -0.354 175.118 175.800 -0.546 0.000 1.127 335 F CA -0.785 56.973 58.000 -0.403 0.000 0.975 335 F CB 1.258 40.082 39.000 -0.294 0.000 1.146 335 F HN 0.305 nan 8.300 nan 0.000 0.444 336 R N 2.176 122.469 120.500 -0.346 0.000 2.651 336 R HA 0.331 4.672 4.340 0.001 0.000 0.278 336 R C -0.442 175.691 176.300 -0.278 0.000 1.010 336 R CA -0.982 54.918 56.100 -0.333 0.000 0.896 336 R CB 1.666 31.795 30.300 -0.285 0.000 1.211 336 R HN 0.686 nan 8.270 nan 0.000 0.456 337 N N 0.580 119.110 118.700 -0.284 0.000 2.714 337 N HA -0.186 4.554 4.740 0.001 0.000 0.250 337 N C -0.724 174.658 175.510 -0.213 0.000 1.117 337 N CA 0.871 53.785 53.050 -0.227 0.000 0.719 337 N CB -0.993 37.398 38.487 -0.160 0.000 1.081 337 N HN 0.588 nan 8.380 nan 0.000 0.557 338 N N -0.030 118.490 118.700 -0.300 0.000 2.495 338 N HA 0.488 5.228 4.740 0.001 0.000 0.280 338 N C -0.041 175.427 175.510 -0.070 0.000 1.168 338 N CA -0.267 52.672 53.050 -0.185 0.000 0.978 338 N CB 1.834 40.200 38.487 -0.202 0.000 1.191 338 N HN -0.138 nan 8.380 nan 0.000 0.497 339 V N 0.443 120.458 119.914 0.170 0.000 2.604 339 V HA 0.387 4.508 4.120 0.001 0.000 0.305 339 V C -0.133 176.255 176.094 0.489 0.000 1.043 339 V CA -0.593 61.880 62.300 0.288 0.000 0.888 339 V CB 1.735 33.722 31.823 0.274 0.000 0.995 339 V HN 0.685 nan 8.190 nan 0.000 0.429 340 S N 4.695 120.705 115.700 0.515 0.000 2.532 340 S HA 0.845 5.316 4.470 0.001 0.000 0.299 340 S C -1.444 173.354 174.600 0.330 0.000 1.105 340 S CA -0.470 58.007 58.200 0.461 0.000 1.018 340 S CB 1.296 64.769 63.200 0.455 0.000 1.021 340 S HN 0.633 nan 8.310 nan 0.000 0.483 341 L N 4.138 125.530 121.223 0.281 0.000 2.464 341 L HA 0.628 4.969 4.340 0.001 0.000 0.266 341 L C 0.181 177.197 176.870 0.242 0.000 0.965 341 L CA 0.519 55.538 54.840 0.298 0.000 0.833 341 L CB 1.669 43.940 42.059 0.353 0.000 1.296 341 L HN 0.829 nan 8.230 nan 0.000 0.405 342 S N 2.174 117.977 115.700 0.172 0.000 3.635 342 S HA 0.055 4.525 4.470 0.001 0.000 0.328 342 S C -0.004 174.591 174.600 -0.009 0.000 1.135 342 S CA 1.106 59.344 58.200 0.064 0.000 0.942 342 S CB -1.770 61.434 63.200 0.006 0.000 0.930 342 S HN 1.560 nan 8.310 nan 0.000 0.512 343 A N 0.217 123.054 122.820 0.029 0.000 2.544 343 A HA 0.784 5.104 4.320 0.001 0.000 0.291 343 A C -0.041 177.558 177.584 0.023 0.000 1.055 343 A CA -0.056 51.986 52.037 0.008 0.000 0.651 343 A CB 0.351 19.342 19.000 -0.015 0.000 1.296 343 A HN 1.190 nan 8.150 nan 0.000 0.431 344 S N -0.472 115.229 115.700 0.003 0.000 2.652 344 S HA 0.759 5.230 4.470 0.001 0.000 0.270 344 S C -0.339 174.228 174.600 -0.056 0.000 1.243 344 S CA -0.364 57.825 58.200 -0.018 0.000 0.999 344 S CB 1.237 64.424 63.200 -0.021 0.000 0.973 344 S HN 1.564 nan 8.310 nan 0.000 0.544 345 V N 1.236 121.063 119.914 -0.145 0.000 2.638 345 V HA 0.592 4.712 4.120 0.001 0.000 0.306 345 V C -0.598 175.312 176.094 -0.306 0.000 1.052 345 V CA -0.568 61.539 62.300 -0.323 0.000 0.885 345 V CB 2.020 33.346 31.823 -0.829 0.000 0.999 345 V HN 1.074 nan 8.190 nan 0.000 0.424 346 T N 3.749 118.165 114.554 -0.230 0.000 2.985 346 T HA 0.464 4.815 4.350 0.001 0.000 0.315 346 T C -0.674 173.937 174.700 -0.148 0.000 1.001 346 T CA -0.326 61.681 62.100 -0.155 0.000 1.016 346 T CB 1.296 70.132 68.868 -0.054 0.000 0.993 346 T HN 0.327 nan 8.240 nan 0.000 0.454 347 V N 3.447 123.215 119.914 -0.243 0.000 2.289 347 V HA 0.426 4.547 4.120 0.001 0.000 0.272 347 V C 0.093 176.101 176.094 -0.144 0.000 1.026 347 V CA -0.528 61.588 62.300 -0.307 0.000 0.807 347 V CB 1.055 32.443 31.823 -0.725 0.000 1.044 347 V HN 0.868 nan 8.190 nan 0.000 0.443 348 S N 2.941 118.641 115.700 -0.000 0.000 2.722 348 S HA 0.481 4.952 4.470 0.001 0.000 0.292 348 S C 0.595 175.279 174.600 0.140 0.000 1.135 348 S CA -0.708 57.522 58.200 0.051 0.000 1.003 348 S CB 0.813 64.049 63.200 0.059 0.000 1.067 348 S HN 0.828 nan 8.310 nan 0.000 0.546 349 N N 0.265 119.018 118.700 0.089 0.000 2.725 349 N HA -0.189 4.552 4.740 0.001 0.000 0.251 349 N C -0.636 174.923 175.510 0.082 0.000 1.031 349 N CA 0.955 54.044 53.050 0.066 0.000 0.720 349 N CB -1.293 37.224 38.487 0.050 0.000 0.930 349 N HN 0.726 nan 8.380 nan 0.000 0.543 350 A N -0.246 122.619 122.820 0.075 0.000 2.539 350 A HA 0.493 4.813 4.320 0.001 0.000 0.296 350 A C -0.905 176.707 177.584 0.046 0.000 1.073 350 A CA -0.696 51.400 52.037 0.098 0.000 0.700 350 A CB 1.779 20.811 19.000 0.053 0.000 1.296 350 A HN 0.057 nan 8.150 nan 0.000 0.405 351 D N 1.444 121.892 120.400 0.080 0.000 2.441 351 D HA 0.547 5.188 4.640 0.001 0.000 0.221 351 D C -0.291 175.953 176.300 -0.093 0.000 1.156 351 D CA 0.325 54.340 54.000 0.024 0.000 0.896 351 D CB 0.750 41.632 40.800 0.137 0.000 1.028 351 D HN 0.762 nan 8.370 nan 0.000 0.509 352 A N 4.251 127.001 122.820 -0.116 0.000 2.343 352 A HA 0.703 5.024 4.320 0.001 0.000 0.308 352 A C -0.565 176.885 177.584 -0.224 0.000 1.092 352 A CA -0.757 51.173 52.037 -0.178 0.000 0.751 352 A CB 1.095 20.004 19.000 -0.152 0.000 1.203 352 A HN 0.569 nan 8.150 nan 0.000 0.452 353 K N -0.012 120.209 120.400 -0.297 0.000 2.615 353 K HA 0.682 5.002 4.320 0.001 0.000 0.291 353 K C -0.202 176.195 176.600 -0.339 0.000 1.017 353 K CA -0.290 55.823 56.287 -0.290 0.000 0.882 353 K CB 0.982 33.361 32.500 -0.201 0.000 1.522 353 K HN 0.854 nan 8.250 nan 0.000 0.412 354 S N -0.203 115.312 115.700 -0.309 0.000 3.635 354 S HA -0.131 4.339 4.470 0.001 0.000 0.328 354 S C -0.626 173.738 174.600 -0.394 0.000 1.135 354 S CA 0.921 58.945 58.200 -0.293 0.000 0.942 354 S CB -1.663 61.398 63.200 -0.232 0.000 0.930 354 S HN 0.699 nan 8.310 nan 0.000 0.512 355 N N 0.487 118.830 118.700 -0.595 0.000 2.459 355 N HA 0.380 5.121 4.740 0.001 0.000 0.288 355 N C 1.151 176.265 175.510 -0.660 0.000 1.186 355 N CA 0.154 52.672 53.050 -0.887 0.000 0.917 355 N CB 1.389 38.731 38.487 -1.907 0.000 1.219 355 N HN 0.305 nan 8.380 nan 0.000 0.525 356 S N -0.259 115.181 115.700 -0.435 0.000 2.469 356 S HA -0.126 4.345 4.470 0.001 0.000 0.238 356 S C 1.168 175.771 174.600 0.004 0.000 0.998 356 S CA 0.668 58.807 58.200 -0.102 0.000 0.957 356 S CB -0.519 62.741 63.200 0.100 0.000 0.764 356 S HN 0.832 nan 8.310 nan 0.000 0.514 357 W N 2.174 123.441 121.300 -0.056 0.000 3.220 357 W HA 0.471 5.132 4.660 0.001 0.000 0.328 357 W C 0.293 176.769 176.519 -0.071 0.000 1.205 357 W CA -0.051 57.262 57.345 -0.053 0.000 1.773 357 W CB -0.121 29.301 29.460 -0.062 0.000 1.086 357 W HN 0.397 nan 8.180 nan 0.000 0.622 358 D N -0.604 119.608 120.400 -0.315 0.000 3.127 358 D HA 0.085 4.726 4.640 0.001 0.000 0.177 358 D C 1.714 177.908 176.300 -0.176 0.000 1.288 358 D CA 1.260 55.132 54.000 -0.213 0.000 1.529 358 D CB -0.570 40.064 40.800 -0.276 0.000 1.196 358 D HN -0.136 nan 8.370 nan 0.000 0.174 359 T N -2.289 112.137 114.554 -0.214 0.000 3.081 359 T HA 0.369 4.720 4.350 0.001 0.000 0.250 359 T C 1.215 175.820 174.700 -0.158 0.000 1.100 359 T CA 0.077 62.084 62.100 -0.156 0.000 1.038 359 T CB -0.535 68.248 68.868 -0.141 0.000 0.962 359 T HN 0.423 nan 8.240 nan 0.000 0.516 360 G N 2.788 111.462 108.800 -0.210 0.000 2.580 360 G HA2 0.545 4.506 3.960 0.001 0.000 0.278 360 G HA3 0.545 4.506 3.960 0.001 0.000 0.278 360 G C -2.492 172.335 174.900 -0.122 0.000 1.212 360 G CA -1.517 43.476 45.100 -0.178 0.000 0.939 360 G HN 0.223 nan 8.290 nan 0.000 0.513 361 P HA 0.311 nan 4.420 nan 0.000 0.272 361 P C -0.133 177.146 177.300 -0.034 0.000 1.223 361 P CA -0.092 62.973 63.100 -0.058 0.000 0.784 361 P CB 1.002 32.668 31.700 -0.057 0.000 0.923 362 A N 2.180 124.996 122.820 -0.007 0.000 2.462 362 A HA 0.478 4.798 4.320 0.001 0.000 0.243 362 A C 0.442 178.055 177.584 0.049 0.000 1.076 362 A CA -0.090 51.967 52.037 0.032 0.000 0.773 362 A CB -0.380 18.643 19.000 0.038 0.000 1.010 362 A HN 0.650 nan 8.150 nan 0.000 0.493 363 A N 2.047 124.933 122.820 0.110 0.000 2.317 363 A HA 0.738 5.058 4.320 0.001 0.000 0.327 363 A C 0.355 178.060 177.584 0.202 0.000 1.178 363 A CA 0.194 52.330 52.037 0.164 0.000 0.817 363 A CB 0.564 19.734 19.000 0.283 0.000 1.189 363 A HN 2.035 nan 8.150 nan 0.000 0.489 364 S N 0.617 116.436 115.700 0.198 0.000 2.685 364 S HA 0.693 5.164 4.470 0.001 0.000 0.282 364 S C 0.942 175.711 174.600 0.281 0.000 1.159 364 S CA -0.037 58.287 58.200 0.207 0.000 0.833 364 S CB 1.149 64.421 63.200 0.119 0.000 1.151 364 S HN 1.787 nan 8.310 nan 0.000 0.485 365 A N 1.599 124.565 122.820 0.243 0.000 1.948 365 A HA -0.069 4.251 4.320 0.001 0.000 0.220 365 A C 2.271 179.980 177.584 0.209 0.000 1.177 365 A CA 2.451 54.640 52.037 0.253 0.000 0.636 365 A CB -1.684 17.413 19.000 0.162 0.000 0.815 365 A HN 1.619 nan 8.150 nan 0.000 0.449 366 S N -0.301 115.464 115.700 0.108 0.000 2.507 366 S HA -0.121 4.349 4.470 0.001 0.000 0.235 366 S C 0.995 175.573 174.600 -0.036 0.000 0.988 366 S CA 1.161 59.384 58.200 0.039 0.000 0.944 366 S CB -0.388 62.822 63.200 0.018 0.000 0.762 366 S HN 0.548 nan 8.310 nan 0.000 0.526 367 D N 0.525 120.852 120.400 -0.121 0.000 2.363 367 D HA 0.168 4.809 4.640 0.001 0.000 0.220 367 D C -0.559 175.306 176.300 -0.725 0.000 0.994 367 D CA 0.519 54.253 54.000 -0.444 0.000 0.890 367 D CB -0.015 40.407 40.800 -0.630 0.000 0.906 367 D HN 0.448 nan 8.370 nan 0.000 0.530 368 F N -0.715 119.241 119.950 0.010 0.000 2.520 368 F HA 0.170 4.698 4.527 0.001 0.000 0.322 368 F C 1.364 177.137 175.800 -0.045 0.000 1.103 368 F CA -0.985 57.011 58.000 -0.007 0.000 0.926 368 F CB 1.746 40.740 39.000 -0.010 0.000 1.154 368 F HN -0.401 nan 8.300 nan 0.000 0.453 369 V N 0.455 120.426 119.914 0.095 0.000 2.343 369 V HA -0.155 3.965 4.120 0.001 0.000 0.247 369 V C 0.794 176.878 176.094 -0.016 0.000 1.051 369 V CA 1.716 64.025 62.300 0.015 0.000 1.036 369 V CB -0.260 31.556 31.823 -0.012 0.000 0.654 369 V HN 0.702 nan 8.190 nan 0.000 0.451 370 S N -1.920 113.751 115.700 -0.049 0.000 2.541 370 S HA 0.617 5.088 4.470 0.001 0.000 0.271 370 S C -0.698 173.718 174.600 -0.307 0.000 1.133 370 S CA -0.651 57.458 58.200 -0.151 0.000 0.876 370 S CB 1.812 64.902 63.200 -0.183 0.000 1.105 370 S HN 0.154 nan 8.310 nan 0.000 0.470 371 L N 2.405 123.426 121.223 -0.338 0.000 3.168 371 L HA 0.373 4.713 4.340 0.001 0.000 0.277 371 L C -0.229 176.381 176.870 -0.434 0.000 1.245 371 L CA -0.217 54.296 54.840 -0.545 0.000 1.035 371 L CB 0.595 42.396 42.059 -0.429 0.000 1.399 371 L HN 0.579 nan 8.230 nan 0.000 0.580 372 D N 1.008 121.194 120.400 -0.357 0.000 2.383 372 D HA -0.019 4.621 4.640 0.001 0.000 0.245 372 D C 1.545 177.632 176.300 -0.354 0.000 1.263 372 D CA 0.120 53.960 54.000 -0.266 0.000 0.936 372 D CB 1.142 41.824 40.800 -0.197 0.000 1.053 372 D HN 0.220 nan 8.370 nan 0.000 0.507 373 T N -0.157 114.195 114.554 -0.336 0.000 3.051 373 T HA -0.175 4.175 4.350 0.001 0.000 0.269 373 T C 1.784 176.354 174.700 -0.218 0.000 1.127 373 T CA 1.009 62.859 62.100 -0.416 0.000 1.107 373 T CB -0.309 68.370 68.868 -0.316 0.000 0.898 373 T HN 0.276 nan 8.240 nan 0.000 0.517 374 S N 1.434 117.039 115.700 -0.158 0.000 2.474 374 S HA 0.087 4.558 4.470 0.001 0.000 0.235 374 S C 1.860 176.351 174.600 -0.182 0.000 0.997 374 S CA 0.298 58.424 58.200 -0.122 0.000 0.949 374 S CB -0.876 62.270 63.200 -0.091 0.000 0.766 374 S HN 0.584 nan 8.310 nan 0.000 0.517 375 L N 0.805 121.888 121.223 -0.233 0.000 2.465 375 L HA 0.144 4.484 4.340 0.001 0.000 0.224 375 L C 2.922 179.590 176.870 -0.337 0.000 1.145 375 L CA 0.655 55.343 54.840 -0.252 0.000 0.834 375 L CB -0.650 41.261 42.059 -0.248 0.000 0.944 375 L HN 0.457 nan 8.230 nan 0.000 0.451 376 A N 0.099 122.681 122.820 -0.397 0.000 2.019 376 A HA -0.153 4.168 4.320 0.001 0.000 0.219 376 A C 2.082 179.273 177.584 -0.656 0.000 1.164 376 A CA 1.972 53.621 52.037 -0.645 0.000 0.644 376 A CB -0.602 17.968 19.000 -0.717 0.000 0.805 376 A HN 0.463 nan 8.150 nan 0.000 0.449 377 T N -1.614 112.644 114.554 -0.493 0.000 3.176 377 T HA 0.416 4.766 4.350 0.001 0.000 0.263 377 T C 0.291 174.794 174.700 -0.329 0.000 1.021 377 T CA 0.148 61.931 62.100 -0.529 0.000 0.905 377 T CB -1.045 67.448 68.868 -0.625 0.000 1.057 377 T HN 0.491 nan 8.240 nan 0.000 0.558 378 V N -0.189 119.561 119.914 -0.274 0.000 2.999 378 V HA 0.381 4.501 4.120 0.001 0.000 0.307 378 V C 0.841 176.852 176.094 -0.138 0.000 1.084 378 V CA -1.032 61.162 62.300 -0.178 0.000 1.155 378 V CB 0.461 32.189 31.823 -0.158 0.000 0.975 378 V HN 0.371 nan 8.190 nan 0.000 0.490 379 S N 2.848 118.500 115.700 -0.080 0.000 2.549 379 S HA 0.217 4.687 4.470 0.001 0.000 0.286 379 S C 0.545 175.136 174.600 -0.015 0.000 1.314 379 S CA -0.338 57.842 58.200 -0.033 0.000 1.062 379 S CB -0.131 63.064 63.200 -0.009 0.000 0.865 379 S HN 0.812 nan 8.310 nan 0.000 0.498 380 R N 2.460 122.973 120.500 0.021 0.000 2.707 380 R HA 0.186 4.526 4.340 0.001 0.000 0.270 380 R C -0.088 176.245 176.300 0.056 0.000 1.083 380 R CA -0.603 55.526 56.100 0.049 0.000 1.182 380 R CB 0.193 30.550 30.300 0.095 0.000 1.084 380 R HN 0.629 nan 8.270 nan 0.000 0.528 381 D N 0.892 121.331 120.400 0.066 0.000 2.362 381 D HA -0.071 4.570 4.640 0.001 0.000 0.238 381 D C 1.034 177.383 176.300 0.082 0.000 1.212 381 D CA 0.112 54.152 54.000 0.067 0.000 0.902 381 D CB 0.375 41.219 40.800 0.073 0.000 1.180 381 D HN 0.514 nan 8.370 nan 0.000 0.445 382 N N 0.233 118.980 118.700 0.078 0.000 2.520 382 N HA -0.171 4.569 4.740 0.001 0.000 0.185 382 N C 0.525 176.099 175.510 0.106 0.000 1.068 382 N CA 0.645 53.749 53.050 0.090 0.000 0.911 382 N CB -0.096 38.439 38.487 0.080 0.000 0.961 382 N HN 0.366 nan 8.380 nan 0.000 0.446 383 D N -1.928 118.535 120.400 0.105 0.000 2.339 383 D HA 0.163 4.804 4.640 0.001 0.000 0.217 383 D C 1.281 177.666 176.300 0.141 0.000 1.050 383 D CA 0.514 54.585 54.000 0.119 0.000 0.856 383 D CB -0.251 40.612 40.800 0.105 0.000 0.922 383 D HN 0.329 nan 8.370 nan 0.000 0.518 384 G N -0.472 108.412 108.800 0.139 0.000 2.238 384 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 384 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 384 G C 0.428 175.420 174.900 0.153 0.000 0.996 384 G CA 0.057 45.253 45.100 0.160 0.000 0.632 384 G HN 0.406 nan 8.290 nan 0.000 0.503 385 T N 2.842 117.477 114.554 0.134 0.000 2.908 385 T HA 0.388 4.739 4.350 0.001 0.000 0.301 385 T C 1.086 175.858 174.700 0.121 0.000 1.019 385 T CA 0.082 62.262 62.100 0.132 0.000 1.152 385 T CB 0.759 69.695 68.868 0.113 0.000 0.966 385 T HN 0.386 nan 8.240 nan 0.000 0.540 386 L N 6.351 127.660 121.223 0.143 0.000 2.514 386 L HA 0.151 4.491 4.340 0.001 0.000 0.280 386 L C -1.287 175.626 176.870 0.072 0.000 1.223 386 L CA -1.500 53.408 54.840 0.114 0.000 0.864 386 L CB -0.051 42.119 42.059 0.186 0.000 1.118 386 L HN 0.453 nan 8.230 nan 0.000 0.494 387 P HA 0.005 nan 4.420 nan 0.000 0.271 387 P C -0.946 176.350 177.300 -0.007 0.000 1.216 387 P CA -0.273 62.817 63.100 -0.018 0.000 0.776 387 P CB 0.710 32.363 31.700 -0.078 0.000 0.881 388 E N 1.843 122.041 120.200 -0.002 0.000 2.001 388 E HA 0.260 4.610 4.350 0.001 0.000 0.279 388 E C -0.091 176.478 176.600 -0.053 0.000 1.045 388 E CA -0.376 56.020 56.400 -0.007 0.000 0.833 388 E CB 0.326 30.034 29.700 0.013 0.000 1.077 388 E HN 0.496 nan 8.360 nan 0.000 0.397 389 T N -0.169 114.330 114.554 -0.092 0.000 2.883 389 T HA 0.306 4.656 4.350 0.001 0.000 0.284 389 T C 0.725 175.336 174.700 -0.149 0.000 1.041 389 T CA -0.729 61.299 62.100 -0.119 0.000 1.007 389 T CB 1.605 70.385 68.868 -0.147 0.000 1.220 389 T HN 0.100 nan 8.240 nan 0.000 0.552 390 S N -0.095 115.517 115.700 -0.146 0.000 2.593 390 S HA 0.173 4.643 4.470 0.001 0.000 0.217 390 S C 0.580 175.067 174.600 -0.188 0.000 0.966 390 S CA -0.433 57.681 58.200 -0.143 0.000 0.914 390 S CB -0.581 62.554 63.200 -0.108 0.000 0.776 390 S HN 0.598 nan 8.310 nan 0.000 0.523 391 L N 2.363 123.437 121.223 -0.248 0.000 2.562 391 L HA 0.212 4.552 4.340 0.001 0.000 0.271 391 L C -0.039 176.649 176.870 -0.304 0.000 1.167 391 L CA 0.656 55.248 54.840 -0.415 0.000 0.917 391 L CB -1.304 40.499 42.059 -0.427 0.000 1.187 391 L HN 0.409 nan 8.230 nan 0.000 0.482 392 F N 1.273 121.162 119.950 -0.102 0.000 2.871 392 F HA -0.304 4.224 4.527 0.001 0.000 0.326 392 F C 0.971 176.946 175.800 0.291 0.000 0.675 392 F CA 0.267 58.274 58.000 0.011 0.000 1.188 392 F CB -1.116 37.899 39.000 0.025 0.000 1.567 392 F HN 0.496 nan 8.300 nan 0.000 0.325 393 R N 1.346 121.960 120.500 0.191 0.000 2.539 393 R HA 0.551 4.891 4.340 0.001 0.000 0.275 393 R C -0.011 176.411 176.300 0.204 0.000 1.077 393 R CA -0.357 55.826 56.100 0.138 0.000 1.097 393 R CB 0.402 30.671 30.300 -0.051 0.000 1.018 393 R HN 0.191 nan 8.270 nan 0.000 0.483 394 L N 2.007 123.305 121.223 0.125 0.000 2.380 394 L HA 0.203 4.544 4.340 0.001 0.000 0.273 394 L C 0.517 177.357 176.870 -0.050 0.000 1.138 394 L CA -0.324 54.491 54.840 -0.041 0.000 0.832 394 L CB 0.842 42.873 42.059 -0.048 0.000 1.124 394 L HN 0.765 nan 8.230 nan 0.000 0.454 395 S N 1.727 117.362 115.700 -0.108 0.000 2.585 395 S HA 0.245 4.716 4.470 0.001 0.000 0.273 395 S C 1.128 175.693 174.600 -0.057 0.000 1.339 395 S CA -0.255 57.905 58.200 -0.067 0.000 1.028 395 S CB 1.559 64.715 63.200 -0.074 0.000 0.906 395 S HN 0.711 nan 8.310 nan 0.000 0.528 396 A N 2.096 124.895 122.820 -0.035 0.000 2.024 396 A HA -0.103 4.218 4.320 0.001 0.000 0.220 396 A C 1.612 179.177 177.584 -0.031 0.000 1.164 396 A CA 1.415 53.436 52.037 -0.026 0.000 0.643 396 A CB -0.759 18.231 19.000 -0.016 0.000 0.806 396 A HN 0.819 nan 8.150 nan 0.000 0.451 397 N N -0.252 118.425 118.700 -0.038 0.000 2.268 397 N HA 0.080 4.821 4.740 0.001 0.000 0.204 397 N C 0.189 175.669 175.510 -0.051 0.000 1.124 397 N CA 0.302 53.330 53.050 -0.037 0.000 0.838 397 N CB 0.145 38.614 38.487 -0.029 0.000 0.994 397 N HN 0.305 nan 8.380 nan 0.000 0.489 398 S N 0.476 116.132 115.700 -0.073 0.000 2.549 398 S HA 0.134 4.605 4.470 0.001 0.000 0.279 398 S C 1.137 175.691 174.600 -0.077 0.000 1.321 398 S CA -0.273 57.867 58.200 -0.100 0.000 1.054 398 S CB 0.858 63.959 63.200 -0.166 0.000 0.899 398 S HN 0.103 nan 8.310 nan 0.000 0.497 399 K N 3.483 123.840 120.400 -0.072 0.000 2.525 399 K HA 0.067 4.387 4.320 0.001 0.000 0.192 399 K C 0.935 177.497 176.600 -0.065 0.000 1.029 399 K CA 0.277 56.530 56.287 -0.058 0.000 1.029 399 K CB -0.101 32.371 32.500 -0.048 0.000 0.814 399 K HN 0.449 nan 8.250 nan 0.000 0.503 400 L N 0.967 122.140 121.223 -0.083 0.000 2.395 400 L HA 0.023 4.363 4.340 0.001 0.000 0.218 400 L C 0.769 177.604 176.870 -0.059 0.000 1.130 400 L CA 0.869 55.662 54.840 -0.079 0.000 0.826 400 L CB -0.237 41.760 42.059 -0.102 0.000 0.941 400 L HN 0.108 nan 8.230 nan 0.000 0.451 401 I N 1.223 121.762 120.570 -0.051 0.000 2.598 401 I HA -0.059 4.111 4.170 0.001 0.000 0.284 401 I C 0.549 176.648 176.117 -0.029 0.000 1.140 401 I CA 0.056 61.340 61.300 -0.028 0.000 1.420 401 I CB 0.070 38.058 38.000 -0.019 0.000 1.387 401 I HN 0.336 nan 8.210 nan 0.000 0.553 402 N N 3.861 122.547 118.700 -0.023 0.000 2.753 402 N HA -0.223 4.517 4.740 0.001 0.000 0.251 402 N C 0.651 176.119 175.510 -0.069 0.000 1.097 402 N CA 1.146 54.172 53.050 -0.039 0.000 0.786 402 N CB -0.863 37.613 38.487 -0.019 0.000 1.137 402 N HN 0.810 nan 8.380 nan 0.000 0.566 403 A N -0.769 122.006 122.820 -0.074 0.000 2.308 403 A HA 0.482 4.802 4.320 0.001 0.000 0.217 403 A C 1.341 178.858 177.584 -0.111 0.000 1.216 403 A CA 0.856 52.842 52.037 -0.086 0.000 0.864 403 A CB 0.157 19.109 19.000 -0.079 0.000 0.902 403 A HN 0.378 nan 8.150 nan 0.000 0.499 404 G N -0.404 108.321 108.800 -0.124 0.000 2.522 404 G HA2 0.450 4.411 3.960 0.001 0.000 0.304 404 G HA3 0.450 4.411 3.960 0.001 0.000 0.304 404 G C 0.185 174.987 174.900 -0.163 0.000 1.210 404 G CA 0.301 45.313 45.100 -0.145 0.000 0.960 404 G HN 0.376 nan 8.290 nan 0.000 0.497 405 T N -1.666 112.795 114.554 -0.155 0.000 2.909 405 T HA 0.372 4.723 4.350 0.001 0.000 0.289 405 T C 0.137 174.742 174.700 -0.158 0.000 1.005 405 T CA -0.644 61.371 62.100 -0.141 0.000 1.084 405 T CB 1.466 70.270 68.868 -0.107 0.000 0.975 405 T HN 0.358 nan 8.240 nan 0.000 0.509 406 K N 2.650 122.953 120.400 -0.162 0.000 2.278 406 K HA 0.104 4.425 4.320 0.001 0.000 0.237 406 K C 0.122 176.692 176.600 -0.051 0.000 1.229 406 K CA -0.347 55.837 56.287 -0.171 0.000 1.155 406 K CB 0.062 32.464 32.500 -0.163 0.000 1.590 406 K HN 0.517 nan 8.250 nan 0.000 0.290 407 E N 1.494 121.678 120.200 -0.027 0.000 2.373 407 E HA -0.017 4.334 4.350 0.001 0.000 0.267 407 E C 0.185 176.808 176.600 0.038 0.000 1.032 407 E CA -0.105 56.311 56.400 0.027 0.000 0.889 407 E CB 0.890 30.618 29.700 0.047 0.000 0.984 407 E HN 0.469 nan 8.360 nan 0.000 0.425 408 S N 3.166 118.884 115.700 0.030 0.000 2.552 408 S HA -0.016 4.455 4.470 0.001 0.000 0.289 408 S C 0.521 175.142 174.600 0.034 0.000 1.304 408 S CA -0.437 57.781 58.200 0.029 0.000 1.063 408 S CB 0.214 63.417 63.200 0.005 0.000 0.848 408 S HN 0.550 nan 8.310 nan 0.000 0.499 409 N N -0.388 118.340 118.700 0.047 0.000 2.800 409 N HA -0.123 4.618 4.740 0.001 0.000 0.250 409 N C -0.921 174.622 175.510 0.056 0.000 1.078 409 N CA 0.940 54.017 53.050 0.046 0.000 0.804 409 N CB -1.218 37.286 38.487 0.029 0.000 1.135 409 N HN 0.658 nan 8.380 nan 0.000 0.565 410 I N 1.521 122.139 120.570 0.080 0.000 2.312 410 I HA 0.151 4.321 4.170 0.001 0.000 0.290 410 I C 1.100 177.318 176.117 0.169 0.000 1.008 410 I CA -0.585 60.770 61.300 0.093 0.000 1.226 410 I CB 1.239 39.279 38.000 0.067 0.000 1.371 410 I HN 0.093 nan 8.210 nan 0.000 0.468 411 S N 7.715 123.491 115.700 0.125 0.000 2.585 411 S HA 0.575 5.046 4.470 0.001 0.000 0.273 411 S C -0.647 174.080 174.600 0.211 0.000 1.339 411 S CA -0.180 58.084 58.200 0.107 0.000 1.028 411 S CB 0.938 64.169 63.200 0.052 0.000 0.906 411 S HN 0.560 nan 8.310 nan 0.000 0.528 412 Y N -1.396 118.917 120.300 0.022 0.000 2.677 412 Y HA 0.697 5.248 4.550 0.001 0.000 0.334 412 Y C -0.727 175.188 175.900 0.024 0.000 1.196 412 Y CA -0.912 57.201 58.100 0.022 0.000 1.059 412 Y CB 0.507 38.974 38.460 0.011 0.000 1.315 412 Y HN 0.882 nan 8.280 nan 0.000 0.455 413 S N 0.728 116.527 115.700 0.165 0.000 2.704 413 S HA 0.929 5.399 4.470 0.001 0.000 0.305 413 S C 0.433 175.156 174.600 0.205 0.000 1.107 413 S CA -0.304 57.944 58.200 0.081 0.000 0.993 413 S CB 1.146 64.383 63.200 0.062 0.000 1.110 413 S HN 2.456 nan 8.310 nan 0.000 0.534 414 G N 1.452 110.328 108.800 0.127 0.000 2.552 414 G HA2 -0.301 3.659 3.960 0.001 0.000 0.265 414 G HA3 -0.301 3.659 3.960 0.001 0.000 0.265 414 G C 0.868 175.896 174.900 0.214 0.000 1.234 414 G CA 0.908 46.088 45.100 0.133 0.000 0.944 414 G HN 1.997 nan 8.290 nan 0.000 0.568 415 S N -0.427 115.361 115.700 0.146 0.000 2.478 415 S HA 0.622 5.093 4.470 0.001 0.000 0.222 415 S C 0.956 175.563 174.600 0.012 0.000 1.008 415 S CA 1.613 59.882 58.200 0.115 0.000 0.928 415 S CB 0.135 63.357 63.200 0.036 0.000 0.781 415 S HN 2.479 nan 8.310 nan 0.000 0.518 416 A N 0.661 123.416 122.820 -0.109 0.000 2.586 416 A HA 0.710 5.031 4.320 0.001 0.000 0.291 416 A C -3.396 173.973 177.584 -0.360 0.000 1.062 416 A CA -1.622 50.101 52.037 -0.522 0.000 0.666 416 A CB 0.112 18.925 19.000 -0.312 0.000 1.281 416 A HN 0.096 nan 8.150 nan 0.000 0.421 417 P HA 0.228 nan 4.420 nan 0.000 0.268 417 P C -0.946 176.312 177.300 -0.070 0.000 1.204 417 P CA 0.335 63.364 63.100 -0.118 0.000 0.768 417 P CB 0.355 31.981 31.700 -0.123 0.000 0.842 418 D N 2.081 122.482 120.400 0.000 0.000 2.341 418 D HA 0.141 4.782 4.640 0.001 0.000 0.245 418 D C 0.377 176.665 176.300 -0.020 0.000 1.106 418 D CA -0.122 53.874 54.000 -0.005 0.000 0.905 418 D CB 0.353 41.174 40.800 0.035 0.000 1.202 418 D HN 0.148 nan 8.370 nan 0.000 0.426 419 L N 1.288 122.489 121.223 -0.036 0.000 2.456 419 L HA 0.359 4.699 4.340 0.001 0.000 0.272 419 L C 1.253 178.131 176.870 0.015 0.000 1.189 419 L CA 1.280 56.095 54.840 -0.042 0.000 0.846 419 L CB 0.090 42.115 42.059 -0.057 0.000 1.111 419 L HN 0.720 nan 8.230 nan 0.000 0.475 420 G N 2.278 111.079 108.800 0.002 0.000 2.631 420 G HA2 0.068 4.029 3.960 0.001 0.000 0.504 420 G HA3 0.068 4.029 3.960 0.001 0.000 0.504 420 G C 0.328 175.203 174.900 -0.041 0.000 1.306 420 G CA -0.097 45.026 45.100 0.038 0.000 0.897 420 G HN 1.012 nan 8.290 nan 0.000 0.520 421 A N -0.874 121.872 122.820 -0.124 0.000 2.119 421 A HA 0.587 4.908 4.320 0.001 0.000 0.216 421 A C 0.645 177.882 177.584 -0.578 0.000 1.152 421 A CA 1.217 53.007 52.037 -0.412 0.000 0.708 421 A CB -0.168 18.431 19.000 -0.668 0.000 0.805 421 A HN 0.961 nan 8.150 nan 0.000 0.460 422 F N -0.336 119.672 119.950 0.097 0.000 2.477 422 F HA 0.454 4.982 4.527 0.001 0.000 0.335 422 F C 0.005 175.862 175.800 0.096 0.000 1.130 422 F CA -0.972 57.097 58.000 0.116 0.000 0.948 422 F CB 1.541 40.635 39.000 0.157 0.000 1.154 422 F HN -0.022 nan 8.300 nan 0.000 0.439 423 E N 2.715 123.071 120.200 0.259 0.000 2.290 423 E HA 0.174 4.524 4.350 0.001 0.000 0.277 423 E C -0.205 176.498 176.600 0.171 0.000 1.035 423 E CA -0.556 55.952 56.400 0.178 0.000 0.873 423 E CB 0.567 30.358 29.700 0.152 0.000 1.029 423 E HN 0.407 nan 8.360 nan 0.000 0.419 424 R N 4.408 124.983 120.500 0.124 0.000 2.402 424 R HA 0.116 4.457 4.340 0.001 0.000 0.331 424 R C -0.854 175.491 176.300 0.076 0.000 1.040 424 R CA 0.314 56.467 56.100 0.089 0.000 0.980 424 R CB -0.328 30.004 30.300 0.054 0.000 0.967 424 R HN 0.467 nan 8.270 nan 0.000 0.440 425 N N 0.000 118.744 118.700 0.073 0.000 1.763 425 N HA 0.000 4.740 4.740 0.001 0.000 0.220 425 N CA 0.000 53.086 53.050 0.060 0.000 0.885 425 N CB 0.000 38.530 38.487 0.071 0.000 1.341 425 N HN 0.000 nan 8.380 nan 0.000 0.667