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 2psn_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILKIHAREI FDSRGNPTVE VDLFTSKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE NDKTRYMGKG VSKAVEHINK TIAPALVSKK LNVTEQEKID KLMIEMDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAVEKGVPLY RHIADLAGNS EVILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAANFREA MRIGAEVYHN LKNVIKEKYG DATA SEQUENCE KDATNVGDEG GFAPNILENK EGLELLKTAI GKAGYTDKVV IGMDVAASEF DATA SEQUENCE FRSGKYDLDF KSPDDPSRYI SPDQLADLYK SFIKDYPVVS IEDPFDQDDW DATA SEQUENCE GAWQKFTASA GIQVVGDDLT VTNPKRIAKA VNEKSCNCLL LKVNQIGSVT DATA SEQUENCE ESLQACKLAQ ANGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLL RIEEELGSKA KFAGRNFRNP L 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 I N 3.396 123.997 120.570 0.051 0.000 2.436 2 I HA 0.252 4.420 4.170 -0.002 0.000 0.289 2 I C 1.086 177.254 176.117 0.085 0.000 1.083 2 I CA -0.210 61.137 61.300 0.078 0.000 1.372 2 I CB 1.029 39.066 38.000 0.062 0.000 1.408 2 I HN 0.299 nan 8.210 nan 0.000 0.516 3 L N 5.839 127.134 121.223 0.120 0.000 2.354 3 L HA 0.198 4.537 4.340 -0.002 0.000 0.212 3 L C 0.782 177.698 176.870 0.076 0.000 1.091 3 L CA 0.559 55.451 54.840 0.087 0.000 0.828 3 L CB -0.149 41.962 42.059 0.087 0.000 0.973 3 L HN 0.565 nan 8.230 nan 0.000 0.461 4 K N 0.360 120.853 120.400 0.154 0.000 2.622 4 K HA 0.443 4.762 4.320 -0.002 0.000 0.273 4 K C -2.003 174.770 176.600 0.289 0.000 0.957 4 K CA -0.519 55.854 56.287 0.144 0.000 0.861 4 K CB 2.096 34.581 32.500 -0.025 0.000 1.405 4 K HN -0.102 nan 8.250 nan 0.000 0.406 5 I N 3.458 124.152 120.570 0.207 0.000 2.499 5 I HA 0.327 4.496 4.170 -0.002 0.000 0.288 5 I C -1.033 175.210 176.117 0.210 0.000 1.048 5 I CA -0.771 60.651 61.300 0.204 0.000 1.062 5 I CB 1.924 39.981 38.000 0.095 0.000 1.238 5 I HN 0.549 nan 8.210 nan 0.000 0.426 6 H N 5.679 124.833 119.070 0.139 0.000 2.782 6 H HA 0.740 5.295 4.556 -0.002 0.000 0.347 6 H C -1.688 173.674 175.328 0.057 0.000 1.038 6 H CA -0.458 55.644 56.048 0.091 0.000 1.255 6 H CB 2.143 31.980 29.762 0.125 0.000 1.623 6 H HN 0.743 nan 8.280 nan 0.000 0.525 7 A N 4.810 127.311 122.820 -0.532 0.000 2.330 7 A HA 0.807 5.126 4.320 -0.002 0.000 0.329 7 A C -0.458 176.850 177.584 -0.459 0.000 1.135 7 A CA -0.775 51.051 52.037 -0.352 0.000 0.817 7 A CB 1.452 20.321 19.000 -0.218 0.000 1.269 7 A HN 0.891 nan 8.150 nan 0.000 0.469 8 R N 0.221 120.595 120.500 -0.210 0.000 2.752 8 R HA 0.609 4.947 4.340 -0.002 0.000 0.271 8 R C -1.313 174.918 176.300 -0.113 0.000 1.026 8 R CA -0.775 55.250 56.100 -0.126 0.000 0.901 8 R CB 1.120 31.416 30.300 -0.006 0.000 1.243 8 R HN 0.573 nan 8.270 nan 0.000 0.463 9 E N 1.534 121.665 120.200 -0.116 0.000 2.200 9 E HA 0.372 4.720 4.350 -0.002 0.000 0.283 9 E C -0.326 176.139 176.600 -0.225 0.000 1.015 9 E CA -0.645 55.638 56.400 -0.194 0.000 0.819 9 E CB 1.162 30.731 29.700 -0.218 0.000 1.081 9 E HN 0.451 nan 8.360 nan 0.000 0.397 10 I N -1.011 119.390 120.570 -0.283 0.000 3.445 10 I HA 0.575 4.744 4.170 -0.002 0.000 0.303 10 I C -0.981 174.855 176.117 -0.469 0.000 1.129 10 I CA -1.159 59.999 61.300 -0.237 0.000 0.989 10 I CB 1.312 39.276 38.000 -0.059 0.000 1.314 10 I HN 0.222 nan 8.210 nan 0.000 0.488 11 F N 1.458 121.368 119.950 -0.066 0.000 2.450 11 F HA 0.401 4.927 4.527 -0.002 0.000 0.332 11 F C 0.149 175.917 175.800 -0.052 0.000 1.093 11 F CA -0.331 57.624 58.000 -0.076 0.000 1.003 11 F CB 1.255 40.224 39.000 -0.051 0.000 1.151 11 F HN 0.595 nan 8.300 nan 0.000 0.474 12 D N -0.449 120.000 120.400 0.082 0.000 2.506 12 D HA 0.134 4.773 4.640 -0.002 0.000 0.272 12 D C 1.069 177.409 176.300 0.067 0.000 1.214 12 D CA -0.368 53.657 54.000 0.042 0.000 1.067 12 D CB 0.191 40.986 40.800 -0.008 0.000 1.117 12 D HN 0.389 nan 8.370 nan 0.000 0.578 13 S N -1.305 114.413 115.700 0.029 0.000 2.507 13 S HA -0.111 4.358 4.470 -0.002 0.000 0.235 13 S C 1.474 176.089 174.600 0.024 0.000 0.988 13 S CA 0.414 58.628 58.200 0.024 0.000 0.944 13 S CB -0.373 62.829 63.200 0.004 0.000 0.762 13 S HN 0.486 nan 8.310 nan 0.000 0.526 14 R N 0.341 120.858 120.500 0.027 0.000 2.362 14 R HA 0.275 4.613 4.340 -0.002 0.000 0.227 14 R C 1.191 177.531 176.300 0.067 0.000 0.905 14 R CA 0.429 56.548 56.100 0.032 0.000 1.067 14 R CB 0.229 30.538 30.300 0.016 0.000 1.078 14 R HN 0.568 nan 8.270 nan 0.000 0.516 15 G N 1.326 110.190 108.800 0.107 0.000 2.132 15 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.228 15 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.228 15 G C -0.485 174.600 174.900 0.309 0.000 1.000 15 G CA -0.382 44.827 45.100 0.182 0.000 0.693 15 G HN 0.235 nan 8.290 nan 0.000 0.515 16 N N 0.671 119.477 118.700 0.177 0.000 2.417 16 N HA 0.541 5.280 4.740 -0.002 0.000 0.300 16 N C -2.849 172.557 175.510 -0.173 0.000 1.102 16 N CA -1.505 51.570 53.050 0.041 0.000 0.886 16 N CB 1.855 40.346 38.487 0.005 0.000 1.203 16 N HN -0.032 nan 8.380 nan 0.000 0.496 17 P HA 0.100 nan 4.420 nan 0.000 0.269 17 P C -0.196 176.892 177.300 -0.353 0.000 1.209 17 P CA 0.348 63.048 63.100 -0.666 0.000 0.776 17 P CB 0.695 31.944 31.700 -0.751 0.000 0.876 18 T N 0.909 115.270 114.554 -0.321 0.000 2.762 18 T HA 0.379 4.728 4.350 -0.002 0.000 0.301 18 T C -1.222 173.376 174.700 -0.170 0.000 1.299 18 T CA -0.567 61.420 62.100 -0.189 0.000 1.005 18 T CB 0.697 69.489 68.868 -0.128 0.000 1.377 18 T HN -0.052 nan 8.240 nan 0.000 0.504 19 V N 2.588 122.430 119.914 -0.119 0.000 2.546 19 V HA 0.580 4.698 4.120 -0.002 0.000 0.284 19 V C 0.187 176.228 176.094 -0.089 0.000 1.050 19 V CA -0.239 61.998 62.300 -0.105 0.000 0.981 19 V CB 1.244 33.017 31.823 -0.082 0.000 0.990 19 V HN 0.857 nan 8.190 nan 0.000 0.474 20 E N 3.483 123.632 120.200 -0.085 0.000 2.272 20 E HA 0.689 5.038 4.350 -0.002 0.000 0.269 20 E C -2.007 174.557 176.600 -0.061 0.000 0.877 20 E CA -0.549 55.814 56.400 -0.061 0.000 0.755 20 E CB 2.354 32.028 29.700 -0.043 0.000 1.192 20 E HN 0.414 nan 8.360 nan 0.000 0.422 21 V N 3.364 123.250 119.914 -0.047 0.000 2.656 21 V HA 0.354 4.473 4.120 -0.002 0.000 0.307 21 V C -1.070 175.013 176.094 -0.018 0.000 1.051 21 V CA -0.895 61.383 62.300 -0.038 0.000 0.893 21 V CB 2.045 33.841 31.823 -0.045 0.000 0.999 21 V HN 0.736 nan 8.190 nan 0.000 0.426 22 D N 3.750 124.159 120.400 0.014 0.000 2.256 22 D HA 0.624 5.263 4.640 -0.002 0.000 0.240 22 D C -0.724 175.557 176.300 -0.032 0.000 1.062 22 D CA -0.011 53.960 54.000 -0.048 0.000 0.832 22 D CB 2.169 42.998 40.800 0.049 0.000 1.135 22 D HN 0.449 nan 8.370 nan 0.000 0.484 23 L N 2.839 123.965 121.223 -0.161 0.000 2.410 23 L HA 0.567 4.906 4.340 -0.002 0.000 0.270 23 L C -1.572 175.238 176.870 -0.099 0.000 0.983 23 L CA -0.702 54.148 54.840 0.016 0.000 0.822 23 L CB 0.956 43.068 42.059 0.089 0.000 1.285 23 L HN 0.144 nan 8.230 nan 0.000 0.409 24 F N 2.179 122.205 119.950 0.126 0.000 2.480 24 F HA 0.761 5.286 4.527 -0.002 0.000 0.329 24 F C 0.612 176.498 175.800 0.143 0.000 1.091 24 F CA -0.396 57.672 58.000 0.113 0.000 0.972 24 F CB 2.243 41.267 39.000 0.040 0.000 1.150 24 F HN 0.500 nan 8.300 nan 0.000 0.467 25 T N -3.007 111.757 114.554 0.350 0.000 2.838 25 T HA 0.310 4.658 4.350 -0.002 0.000 0.292 25 T C 0.778 175.601 174.700 0.204 0.000 1.113 25 T CA -0.152 62.099 62.100 0.251 0.000 1.008 25 T CB 1.221 70.239 68.868 0.249 0.000 1.259 25 T HN 0.553 nan 8.240 nan 0.000 0.520 26 S N -0.052 115.730 115.700 0.137 0.000 2.493 26 S HA -0.072 4.397 4.470 -0.002 0.000 0.243 26 S C 1.340 176.003 174.600 0.105 0.000 0.991 26 S CA 0.349 58.609 58.200 0.099 0.000 0.957 26 S CB -0.561 62.679 63.200 0.065 0.000 0.756 26 S HN 0.625 nan 8.310 nan 0.000 0.521 27 K N 1.371 121.867 120.400 0.159 0.000 2.426 27 K HA 0.348 4.666 4.320 -0.002 0.000 0.193 27 K C 1.305 177.957 176.600 0.085 0.000 1.028 27 K CA 0.683 57.071 56.287 0.169 0.000 1.047 27 K CB -0.099 32.568 32.500 0.278 0.000 0.821 27 K HN 0.595 nan 8.250 nan 0.000 0.513 28 G N 1.041 109.855 108.800 0.024 0.000 2.280 28 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.277 28 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.277 28 G C -1.897 172.719 174.900 -0.472 0.000 1.288 28 G CA -0.636 44.347 45.100 -0.194 0.000 1.075 28 G HN 0.105 nan 8.290 nan 0.000 0.480 29 L N -0.168 120.615 121.223 -0.734 0.000 2.322 29 L HA 0.927 5.266 4.340 -0.002 0.000 0.279 29 L C -1.149 174.993 176.870 -1.213 0.000 1.036 29 L CA -0.993 53.262 54.840 -0.975 0.000 0.807 29 L CB 0.995 42.608 42.059 -0.743 0.000 1.226 29 L HN 0.500 nan 8.230 nan 0.000 0.433 30 F N 4.186 123.935 119.950 -0.335 0.000 2.529 30 F HA 0.642 5.168 4.527 -0.002 0.000 0.320 30 F C -0.060 175.632 175.800 -0.180 0.000 1.118 30 F CA -0.562 57.328 58.000 -0.183 0.000 0.915 30 F CB 1.655 40.580 39.000 -0.124 0.000 1.161 30 F HN 0.481 nan 8.300 nan 0.000 0.445 31 R N 2.182 122.689 120.500 0.012 0.000 2.628 31 R HA 0.934 5.273 4.340 -0.002 0.000 0.288 31 R C -1.802 174.512 176.300 0.024 0.000 0.980 31 R CA -0.650 55.441 56.100 -0.015 0.000 0.891 31 R CB 1.850 32.119 30.300 -0.051 0.000 1.188 31 R HN 0.843 nan 8.270 nan 0.000 0.450 32 A N 2.342 125.162 122.820 -0.000 0.000 2.539 32 A HA 0.844 5.163 4.320 -0.002 0.000 0.296 32 A C -1.662 175.902 177.584 -0.034 0.000 1.073 32 A CA -0.471 51.559 52.037 -0.011 0.000 0.700 32 A CB 1.957 20.926 19.000 -0.051 0.000 1.296 32 A HN 0.849 nan 8.150 nan 0.000 0.405 33 A N 0.445 123.245 122.820 -0.033 0.000 2.423 33 A HA 0.787 5.106 4.320 -0.002 0.000 0.304 33 A C -0.916 176.636 177.584 -0.053 0.000 1.104 33 A CA -0.539 51.473 52.037 -0.042 0.000 0.757 33 A CB 1.362 20.347 19.000 -0.025 0.000 1.313 33 A HN 1.371 nan 8.150 nan 0.000 0.423 34 V N 3.031 122.910 119.914 -0.059 0.000 2.472 34 V HA 0.493 4.611 4.120 -0.002 0.000 0.290 34 V C -1.960 174.106 176.094 -0.046 0.000 1.037 34 V CA -1.252 61.013 62.300 -0.059 0.000 0.908 34 V CB 1.419 33.204 31.823 -0.063 0.000 0.985 34 V HN 0.879 nan 8.190 nan 0.000 0.454 35 P HA 0.365 nan 4.420 nan 0.000 0.280 35 P C -0.873 176.405 177.300 -0.037 0.000 1.272 35 P CA -0.561 62.521 63.100 -0.031 0.000 0.819 35 P CB 1.767 33.458 31.700 -0.015 0.000 1.122 36 S N -0.539 115.134 115.700 -0.044 0.000 2.677 36 S HA 0.594 5.063 4.470 -0.002 0.000 0.283 36 S C -0.106 174.468 174.600 -0.044 0.000 1.159 36 S CA -0.627 57.550 58.200 -0.039 0.000 1.001 36 S CB 0.248 63.425 63.200 -0.039 0.000 1.032 36 S HN 0.643 nan 8.310 nan 0.000 0.487 37 G N 2.117 110.902 108.800 -0.025 0.000 2.572 37 G HA2 0.577 4.536 3.960 -0.002 0.000 0.261 37 G HA3 0.577 4.536 3.960 -0.002 0.000 0.261 37 G C 0.801 175.710 174.900 0.015 0.000 1.197 37 G CA -0.017 45.076 45.100 -0.012 0.000 0.870 37 G HN 1.005 nan 8.290 nan 0.000 0.548 38 A N -0.069 122.788 122.820 0.061 0.000 1.969 38 A HA 0.331 4.650 4.320 -0.002 0.000 0.205 38 A C 1.745 179.404 177.584 0.126 0.000 1.364 38 A CA 1.125 53.224 52.037 0.103 0.000 0.756 38 A CB -0.269 18.825 19.000 0.158 0.000 0.988 38 A HN 1.237 nan 8.150 nan 0.000 0.490 39 S N 2.038 117.837 115.700 0.164 0.000 3.729 39 S HA 0.379 4.848 4.470 -0.002 0.000 0.235 39 S C 0.075 174.710 174.600 0.058 0.000 1.367 39 S CA 0.082 58.337 58.200 0.092 0.000 0.907 39 S CB -0.903 62.329 63.200 0.054 0.000 1.471 39 S HN 0.563 nan 8.310 nan 0.000 0.476 40 T N 0.337 114.917 114.554 0.044 0.000 2.780 40 T HA 0.606 4.954 4.350 -0.002 0.000 0.294 40 T C 0.755 175.462 174.700 0.010 0.000 0.949 40 T CA -0.556 61.560 62.100 0.027 0.000 1.074 40 T CB 0.999 69.879 68.868 0.020 0.000 0.910 40 T HN 0.585 nan 8.240 nan 0.000 0.501 41 G N 2.265 111.075 108.800 0.016 0.000 2.491 41 G HA2 0.354 4.313 3.960 -0.002 0.000 0.242 41 G HA3 0.354 4.313 3.960 -0.002 0.000 0.242 41 G C 1.167 176.049 174.900 -0.030 0.000 1.266 41 G CA -0.776 44.334 45.100 0.017 0.000 0.844 41 G HN 1.051 nan 8.290 nan 0.000 0.571 42 I N -0.741 119.760 120.570 -0.116 0.000 2.700 42 I HA -0.065 4.104 4.170 -0.002 0.000 0.261 42 I C 0.988 176.841 176.117 -0.440 0.000 1.219 42 I CA 0.909 62.035 61.300 -0.289 0.000 1.463 42 I CB -0.214 37.548 38.000 -0.396 0.000 1.092 42 I HN 0.470 nan 8.210 nan 0.000 0.452 43 Y N 1.916 122.212 120.300 -0.006 0.000 2.468 43 Y HA 0.323 4.871 4.550 -0.002 0.000 0.268 43 Y C 0.888 176.787 175.900 -0.003 0.000 1.177 43 Y CA -0.432 57.668 58.100 -0.001 0.000 1.265 43 Y CB -0.188 38.274 38.460 0.002 0.000 1.103 43 Y HN 0.232 nan 8.280 nan 0.000 0.522 44 E N 0.882 121.120 120.200 0.065 0.000 2.390 44 E HA 0.362 4.711 4.350 -0.002 0.000 0.261 44 E C 0.214 176.831 176.600 0.028 0.000 1.076 44 E CA -0.369 56.060 56.400 0.048 0.000 0.905 44 E CB 0.839 30.555 29.700 0.027 0.000 0.984 44 E HN 0.281 nan 8.360 nan 0.000 0.427 45 A N 2.120 124.955 122.820 0.026 0.000 2.492 45 A HA 0.041 4.360 4.320 -0.002 0.000 0.236 45 A C -0.157 177.429 177.584 0.003 0.000 1.078 45 A CA -0.320 51.725 52.037 0.013 0.000 0.773 45 A CB 0.151 19.157 19.000 0.009 0.000 1.023 45 A HN 0.513 nan 8.150 nan 0.000 0.504 46 L N 0.768 121.990 121.223 -0.003 0.000 2.477 46 L HA 0.177 4.516 4.340 -0.002 0.000 0.272 46 L C 0.643 177.515 176.870 0.003 0.000 1.157 46 L CA 0.473 55.311 54.840 -0.004 0.000 0.889 46 L CB 0.270 42.324 42.059 -0.008 0.000 1.158 46 L HN 0.744 nan 8.230 nan 0.000 0.473 47 E N 5.342 125.543 120.200 0.002 0.000 2.001 47 E HA 0.175 4.524 4.350 -0.002 0.000 0.279 47 E C -1.000 175.606 176.600 0.009 0.000 1.045 47 E CA -0.895 55.507 56.400 0.003 0.000 0.833 47 E CB 0.753 30.451 29.700 -0.003 0.000 1.077 47 E HN 0.624 nan 8.360 nan 0.000 0.397 48 L N 5.715 126.951 121.223 0.022 0.000 2.433 48 L HA 0.206 4.545 4.340 -0.002 0.000 0.275 48 L C -0.640 176.246 176.870 0.027 0.000 1.128 48 L CA 0.266 55.129 54.840 0.038 0.000 0.875 48 L CB 0.189 42.295 42.059 0.079 0.000 1.171 48 L HN 0.472 nan 8.230 nan 0.000 0.463 49 R N 3.349 123.864 120.500 0.024 0.000 2.664 49 R HA 0.259 4.598 4.340 -0.002 0.000 0.286 49 R C 0.392 176.709 176.300 0.027 0.000 0.967 49 R CA -0.726 55.384 56.100 0.017 0.000 0.933 49 R CB 1.344 31.654 30.300 0.017 0.000 1.146 49 R HN 0.588 nan 8.270 nan 0.000 0.468 50 D N 1.473 121.888 120.400 0.025 0.000 2.144 50 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 50 D C 0.061 176.382 176.300 0.034 0.000 0.984 50 D CA 0.910 54.928 54.000 0.030 0.000 0.834 50 D CB 0.159 40.979 40.800 0.034 0.000 0.955 50 D HN 0.482 nan 8.370 nan 0.000 0.465 51 N N 0.681 119.404 118.700 0.038 0.000 2.782 51 N HA -0.177 4.561 4.740 -0.002 0.000 0.251 51 N C -0.712 174.820 175.510 0.036 0.000 1.101 51 N CA 0.802 53.874 53.050 0.037 0.000 0.764 51 N CB -1.441 37.064 38.487 0.030 0.000 1.122 51 N HN 0.305 nan 8.380 nan 0.000 0.561 52 D N 1.145 121.570 120.400 0.042 0.000 2.468 52 D HA 0.176 4.815 4.640 -0.002 0.000 0.218 52 D C 1.011 177.334 176.300 0.038 0.000 1.155 52 D CA -0.234 53.787 54.000 0.036 0.000 0.924 52 D CB 0.384 41.205 40.800 0.035 0.000 1.029 52 D HN 0.148 nan 8.370 nan 0.000 0.515 53 K N 0.946 121.365 120.400 0.032 0.000 2.442 53 K HA -0.138 4.180 4.320 -0.002 0.000 0.200 53 K C 1.716 178.327 176.600 0.019 0.000 1.045 53 K CA 1.445 57.751 56.287 0.031 0.000 0.937 53 K CB -0.001 32.514 32.500 0.025 0.000 0.757 53 K HN 0.475 nan 8.250 nan 0.000 0.474 54 T N -1.859 112.699 114.554 0.008 0.000 3.081 54 T HA -0.007 4.342 4.350 -0.002 0.000 0.255 54 T C 0.749 175.425 174.700 -0.040 0.000 1.113 54 T CA -0.110 61.983 62.100 -0.012 0.000 1.082 54 T CB 0.140 69.001 68.868 -0.012 0.000 0.939 54 T HN 0.018 nan 8.240 nan 0.000 0.506 55 R N -0.222 120.262 120.500 -0.025 0.000 2.409 55 R HA 0.380 4.718 4.340 -0.002 0.000 0.313 55 R C -0.899 175.415 176.300 0.024 0.000 0.953 55 R CA -0.829 55.220 56.100 -0.085 0.000 0.849 55 R CB 0.268 30.555 30.300 -0.022 0.000 1.171 55 R HN 0.371 nan 8.270 nan 0.000 0.458 56 Y N 4.454 124.784 120.300 0.050 0.000 3.978 56 Y HA -0.353 4.196 4.550 -0.002 0.000 0.219 56 Y C 0.385 176.312 175.900 0.045 0.000 1.153 56 Y CA 1.026 59.163 58.100 0.062 0.000 1.718 56 Y CB -1.416 37.079 38.460 0.058 0.000 1.541 56 Y HN 0.813 nan 8.280 nan 0.000 0.640 57 M N -1.313 118.359 119.600 0.119 0.000 2.461 57 M HA -0.304 4.175 4.480 -0.002 0.000 0.203 57 M C 1.208 177.562 176.300 0.090 0.000 0.428 57 M CA 1.489 56.842 55.300 0.088 0.000 0.509 57 M CB -1.831 30.821 32.600 0.088 0.000 1.851 57 M HN 1.106 nan 8.290 nan 0.000 0.834 58 G N -0.278 108.579 108.800 0.096 0.000 2.159 58 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.256 58 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.256 58 G C 0.492 175.442 174.900 0.082 0.000 0.977 58 G CA 0.706 45.853 45.100 0.079 0.000 0.652 58 G HN 0.583 nan 8.290 nan 0.000 0.531 59 K N 0.649 121.117 120.400 0.115 0.000 2.387 59 K HA 0.346 4.665 4.320 -0.002 0.000 0.198 59 K C 1.696 178.298 176.600 0.003 0.000 1.022 59 K CA 0.157 56.479 56.287 0.058 0.000 1.128 59 K CB 0.506 33.035 32.500 0.048 0.000 0.853 59 K HN 0.426 nan 8.250 nan 0.000 0.523 60 G N 0.888 109.732 108.800 0.074 0.000 2.630 60 G HA2 0.124 4.082 3.960 -0.002 0.000 0.236 60 G HA3 0.124 4.082 3.960 -0.002 0.000 0.236 60 G C 0.551 175.425 174.900 -0.043 0.000 1.248 60 G CA -0.272 44.833 45.100 0.010 0.000 0.844 60 G HN 0.134 nan 8.290 nan 0.000 0.588 61 V N -1.034 118.825 119.914 -0.091 0.000 2.991 61 V HA 0.233 4.351 4.120 -0.002 0.000 0.355 61 V C 1.693 177.748 176.094 -0.065 0.000 1.384 61 V CA 0.537 62.794 62.300 -0.071 0.000 1.171 61 V CB -0.195 31.569 31.823 -0.099 0.000 1.190 61 V HN 0.845 nan 8.190 nan 0.000 0.540 62 S N 0.721 116.390 115.700 -0.051 0.000 2.400 62 S HA -0.209 4.260 4.470 -0.002 0.000 0.232 62 S C 1.772 176.327 174.600 -0.075 0.000 1.025 62 S CA 1.632 59.800 58.200 -0.054 0.000 0.993 62 S CB -0.465 62.720 63.200 -0.024 0.000 0.808 62 S HN 0.703 nan 8.310 nan 0.000 0.478 63 K N 1.649 122.011 120.400 -0.063 0.000 2.026 63 K HA 0.080 4.398 4.320 -0.002 0.000 0.208 63 K C 2.639 179.172 176.600 -0.111 0.000 1.048 63 K CA 1.191 57.409 56.287 -0.115 0.000 0.929 63 K CB -0.607 31.871 32.500 -0.036 0.000 0.713 63 K HN 0.489 nan 8.250 nan 0.000 0.439 64 A N 1.138 123.972 122.820 0.023 0.000 1.908 64 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 64 A C 2.383 179.969 177.584 0.003 0.000 1.181 64 A CA 1.478 53.575 52.037 0.100 0.000 0.627 64 A CB -0.709 18.320 19.000 0.049 0.000 0.818 64 A HN 0.079 nan 8.150 nan 0.000 0.445 65 V N -0.023 119.851 119.914 -0.066 0.000 2.343 65 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 65 V C 2.518 178.535 176.094 -0.127 0.000 1.051 65 V CA 2.332 64.567 62.300 -0.109 0.000 1.036 65 V CB -0.664 31.086 31.823 -0.122 0.000 0.654 65 V HN 0.799 nan 8.190 nan 0.000 0.451 66 E N -0.848 119.262 120.200 -0.151 0.000 2.106 66 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 66 E C 2.236 178.730 176.600 -0.177 0.000 0.984 66 E CA 1.154 57.449 56.400 -0.174 0.000 0.806 66 E CB -0.091 29.480 29.700 -0.215 0.000 0.750 66 E HN 0.683 nan 8.360 nan 0.000 0.458 67 H N 0.343 119.356 119.070 -0.094 0.000 2.387 67 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 67 H C 2.253 177.400 175.328 -0.303 0.000 1.099 67 H CA 1.514 57.452 56.048 -0.184 0.000 1.315 67 H CB -0.130 29.537 29.762 -0.158 0.000 1.380 67 H HN 0.314 nan 8.280 nan 0.000 0.513 68 I N 0.750 121.251 120.570 -0.114 0.000 2.193 68 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 68 I C 2.133 178.178 176.117 -0.120 0.000 1.084 68 I CA 0.930 62.139 61.300 -0.152 0.000 1.365 68 I CB -0.234 37.692 38.000 -0.123 0.000 1.064 68 I HN 0.124 nan 8.210 nan 0.000 0.410 69 N N 1.252 119.887 118.700 -0.108 0.000 2.120 69 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 69 N C 1.752 177.237 175.510 -0.042 0.000 1.024 69 N CA 1.378 54.387 53.050 -0.068 0.000 0.852 69 N CB -0.196 38.245 38.487 -0.077 0.000 1.003 69 N HN 0.406 nan 8.380 nan 0.000 0.424 70 K N -0.616 119.750 120.400 -0.055 0.000 2.211 70 K HA 0.139 4.458 4.320 -0.002 0.000 0.201 70 K C 1.408 177.989 176.600 -0.031 0.000 1.052 70 K CA 0.863 57.130 56.287 -0.033 0.000 0.973 70 K CB 0.320 32.803 32.500 -0.029 0.000 0.766 70 K HN 0.112 nan 8.250 nan 0.000 0.466 71 T N 0.923 115.437 114.554 -0.067 0.000 3.111 71 T HA 0.170 4.518 4.350 -0.002 0.000 0.236 71 T C 1.942 176.561 174.700 -0.136 0.000 0.984 71 T CA 0.147 62.200 62.100 -0.079 0.000 1.195 71 T CB 0.079 68.902 68.868 -0.074 0.000 0.929 71 T HN -0.026 nan 8.240 nan 0.000 0.431 72 I N 1.938 122.351 120.570 -0.261 0.000 2.142 72 I HA -0.136 4.033 4.170 -0.002 0.000 0.240 72 I C 3.007 179.068 176.117 -0.094 0.000 1.078 72 I CA 1.209 62.380 61.300 -0.216 0.000 1.343 72 I CB -0.541 37.284 38.000 -0.291 0.000 1.046 72 I HN 0.203 nan 8.210 nan 0.000 0.405 73 A N 1.764 124.540 122.820 -0.072 0.000 1.873 73 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 73 A C 0.234 177.814 177.584 -0.006 0.000 1.193 73 A CA 2.099 54.124 52.037 -0.020 0.000 0.629 73 A CB -2.117 16.884 19.000 0.001 0.000 0.826 73 A HN 0.313 nan 8.150 nan 0.000 0.447 74 P HA -0.161 nan 4.420 nan 0.000 0.215 74 P C 1.651 178.954 177.300 0.004 0.000 1.153 74 P CA 2.053 65.153 63.100 0.001 0.000 0.853 74 P CB -0.230 31.470 31.700 0.001 0.000 0.788 75 A N 0.381 123.200 122.820 -0.001 0.000 1.883 75 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 75 A C 2.524 180.114 177.584 0.010 0.000 1.186 75 A CA 1.580 53.622 52.037 0.009 0.000 0.624 75 A CB -1.629 17.380 19.000 0.014 0.000 0.822 75 A HN 0.113 nan 8.150 nan 0.000 0.444 76 L N -0.595 120.630 121.223 0.005 0.000 2.017 76 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 76 L C 2.570 179.450 176.870 0.017 0.000 1.073 76 L CA 1.157 56.003 54.840 0.010 0.000 0.745 76 L CB -0.632 41.431 42.059 0.007 0.000 0.894 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 V N -0.675 119.251 119.914 0.020 0.000 2.332 77 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 77 V C 2.593 178.698 176.094 0.018 0.000 1.055 77 V CA 2.068 64.383 62.300 0.025 0.000 1.038 77 V CB -0.388 31.451 31.823 0.025 0.000 0.651 77 V HN 0.393 nan 8.190 nan 0.000 0.450 78 S N -0.276 115.432 115.700 0.015 0.000 2.356 78 S HA -0.171 4.298 4.470 -0.002 0.000 0.223 78 S C 1.931 176.539 174.600 0.013 0.000 1.032 78 S CA 1.112 59.320 58.200 0.013 0.000 1.005 78 S CB -0.316 62.891 63.200 0.012 0.000 0.867 78 S HN 0.485 nan 8.310 nan 0.000 0.449 79 K N 1.387 121.795 120.400 0.014 0.000 2.360 79 K HA -0.005 4.314 4.320 -0.002 0.000 0.201 79 K C 0.279 176.886 176.600 0.012 0.000 1.046 79 K CA 0.480 56.775 56.287 0.013 0.000 0.940 79 K CB -0.413 32.096 32.500 0.014 0.000 0.748 79 K HN 0.419 nan 8.250 nan 0.000 0.465 80 K N 0.602 121.010 120.400 0.014 0.000 3.156 80 K HA -0.180 4.139 4.320 -0.002 0.000 0.266 80 K C -0.526 176.081 176.600 0.011 0.000 0.966 80 K CA 0.201 56.496 56.287 0.014 0.000 0.719 80 K CB -1.716 30.791 32.500 0.012 0.000 1.333 80 K HN 0.163 nan 8.250 nan 0.000 0.468 81 L N 0.695 121.925 121.223 0.012 0.000 2.326 81 L HA 0.170 4.509 4.340 -0.002 0.000 0.278 81 L C 0.737 177.611 176.870 0.006 0.000 1.092 81 L CA -0.731 54.114 54.840 0.009 0.000 0.810 81 L CB 0.883 42.947 42.059 0.009 0.000 1.153 81 L HN 0.174 nan 8.230 nan 0.000 0.439 82 N N 0.599 119.301 118.700 0.002 0.000 2.513 82 N HA 0.053 4.792 4.740 -0.002 0.000 0.268 82 N C 1.012 176.515 175.510 -0.013 0.000 1.180 82 N CA -0.321 52.726 53.050 -0.005 0.000 0.948 82 N CB 1.389 39.871 38.487 -0.007 0.000 1.083 82 N HN 0.430 nan 8.380 nan 0.000 0.455 83 V N 0.704 120.599 119.914 -0.032 0.000 2.688 83 V HA -0.231 3.888 4.120 -0.002 0.000 0.256 83 V C 1.895 177.965 176.094 -0.040 0.000 1.084 83 V CA 2.124 64.392 62.300 -0.054 0.000 1.103 83 V CB -1.844 29.908 31.823 -0.120 0.000 0.688 83 V HN 0.875 nan 8.190 nan 0.000 0.480 84 T N -1.485 113.047 114.554 -0.036 0.000 3.035 84 T HA -0.047 4.302 4.350 -0.002 0.000 0.268 84 T C 1.036 175.783 174.700 0.078 0.000 1.109 84 T CA 0.940 63.058 62.100 0.030 0.000 1.119 84 T CB -0.672 68.203 68.868 0.011 0.000 0.900 84 T HN 0.685 nan 8.240 nan 0.000 0.503 85 E N 1.483 121.704 120.200 0.034 0.000 2.346 85 E HA 0.103 4.452 4.350 -0.002 0.000 0.317 85 E C 1.209 177.825 176.600 0.026 0.000 1.404 85 E CA -0.396 56.020 56.400 0.027 0.000 1.534 85 E CB 0.251 29.959 29.700 0.013 0.000 1.309 85 E HN 0.414 nan 8.360 nan 0.000 0.499 86 Q N 1.571 121.395 119.800 0.041 0.000 2.029 86 Q HA -0.293 4.045 4.340 -0.002 0.000 0.209 86 Q C 1.844 177.850 176.000 0.009 0.000 0.999 86 Q CA 2.129 57.949 55.803 0.029 0.000 0.857 86 Q CB 0.035 28.786 28.738 0.022 0.000 0.926 86 Q HN 0.511 nan 8.270 nan 0.000 0.415 87 E N -0.468 119.732 120.200 0.000 0.000 2.058 87 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 87 E C 1.823 178.423 176.600 -0.000 0.000 0.997 87 E CA 1.357 57.755 56.400 -0.004 0.000 0.801 87 E CB -0.020 29.675 29.700 -0.010 0.000 0.746 87 E HN 0.293 nan 8.360 nan 0.000 0.450 88 K N 0.070 120.472 120.400 0.003 0.000 2.057 88 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 88 K C 2.212 178.816 176.600 0.007 0.000 1.049 88 K CA 1.334 57.624 56.287 0.004 0.000 0.931 88 K CB -0.100 32.404 32.500 0.005 0.000 0.714 88 K HN 0.245 nan 8.250 nan 0.000 0.440 89 I N 1.276 121.851 120.570 0.008 0.000 2.202 89 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 89 I C 1.813 177.936 176.117 0.010 0.000 1.091 89 I CA 1.167 62.473 61.300 0.009 0.000 1.368 89 I CB -0.261 37.743 38.000 0.007 0.000 1.058 89 I HN 0.138 nan 8.210 nan 0.000 0.410 90 D N 1.152 121.556 120.400 0.006 0.000 2.104 90 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 90 D C 2.183 178.491 176.300 0.012 0.000 0.994 90 D CA 1.324 55.328 54.000 0.006 0.000 0.830 90 D CB -0.154 40.645 40.800 -0.001 0.000 0.959 90 D HN 0.304 nan 8.370 nan 0.000 0.452 91 K N 0.397 120.801 120.400 0.008 0.000 2.097 91 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 91 K C 2.305 178.916 176.600 0.018 0.000 1.049 91 K CA 0.258 56.550 56.287 0.008 0.000 0.933 91 K CB -0.193 32.308 32.500 0.002 0.000 0.717 91 K HN 0.133 nan 8.250 nan 0.000 0.442 92 L N 0.903 122.139 121.223 0.022 0.000 2.013 92 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 92 L C 2.399 179.304 176.870 0.059 0.000 1.073 92 L CA 1.506 56.365 54.840 0.033 0.000 0.753 92 L CB -0.116 41.960 42.059 0.028 0.000 0.890 92 L HN 0.318 nan 8.230 nan 0.000 0.432 93 M N -0.979 118.660 119.600 0.064 0.000 2.132 93 M HA -0.228 4.251 4.480 -0.002 0.000 0.263 93 M C 2.191 178.569 176.300 0.130 0.000 1.065 93 M CA 1.661 57.033 55.300 0.121 0.000 1.122 93 M CB -0.322 32.330 32.600 0.087 0.000 1.365 93 M HN 0.244 nan 8.290 nan 0.000 0.411 94 I N 0.199 120.805 120.570 0.060 0.000 2.226 94 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 94 I C 2.233 178.348 176.117 -0.004 0.000 1.100 94 I CA 1.486 62.799 61.300 0.021 0.000 1.374 94 I CB -0.361 37.642 38.000 0.005 0.000 1.057 94 I HN 0.342 nan 8.210 nan 0.000 0.413 95 E N 0.305 120.511 120.200 0.009 0.000 2.106 95 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 95 E C 2.324 178.919 176.600 -0.009 0.000 0.984 95 E CA 1.204 57.601 56.400 -0.005 0.000 0.806 95 E CB -0.046 29.657 29.700 0.006 0.000 0.750 95 E HN 0.454 nan 8.360 nan 0.000 0.458 96 M N 0.347 119.978 119.600 0.052 0.000 2.175 96 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 96 M C 1.938 178.147 176.300 -0.151 0.000 1.063 96 M CA 1.419 56.776 55.300 0.094 0.000 1.119 96 M CB -0.114 32.680 32.600 0.324 0.000 1.377 96 M HN 0.042 nan 8.290 nan 0.000 0.415 97 D N -0.492 119.741 120.400 -0.279 0.000 2.097 97 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 97 D C 1.519 177.553 176.300 -0.444 0.000 0.984 97 D CA 2.123 55.660 54.000 -0.772 0.000 0.826 97 D CB -0.050 40.492 40.800 -0.431 0.000 0.973 97 D HN 0.443 nan 8.370 nan 0.000 0.460 98 G N -0.439 108.225 108.800 -0.227 0.000 2.189 98 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.267 98 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.267 98 G C 0.571 175.391 174.900 -0.133 0.000 0.975 98 G CA 1.261 46.269 45.100 -0.154 0.000 0.644 98 G HN 0.781 nan 8.290 nan 0.000 0.537 99 T N -2.658 111.804 114.554 -0.153 0.000 2.952 99 T HA 0.691 5.040 4.350 -0.002 0.000 0.286 99 T C 0.955 175.610 174.700 -0.075 0.000 1.024 99 T CA 0.470 62.504 62.100 -0.110 0.000 1.029 99 T CB 2.316 71.110 68.868 -0.123 0.000 1.094 99 T HN 0.110 nan 8.240 nan 0.000 0.515 100 E N 1.261 121.430 120.200 -0.051 0.000 2.072 100 E HA -0.093 4.255 4.350 -0.002 0.000 0.191 100 E C 0.821 177.407 176.600 -0.022 0.000 0.985 100 E CA 1.609 57.991 56.400 -0.030 0.000 0.801 100 E CB -0.331 29.360 29.700 -0.015 0.000 0.750 100 E HN 0.758 nan 8.360 nan 0.000 0.452 101 N N 0.084 118.768 118.700 -0.026 0.000 2.389 101 N HA 0.186 4.924 4.740 -0.002 0.000 0.260 101 N C -1.073 174.419 175.510 -0.030 0.000 1.191 101 N CA -0.054 52.986 53.050 -0.017 0.000 0.885 101 N CB 0.545 39.029 38.487 -0.005 0.000 1.162 101 N HN 0.041 nan 8.380 nan 0.000 0.512 102 K N -0.424 119.945 120.400 -0.053 0.000 3.156 102 K HA -0.192 4.127 4.320 -0.002 0.000 0.266 102 K C 0.278 176.834 176.600 -0.072 0.000 0.966 102 K CA 0.795 57.042 56.287 -0.067 0.000 0.719 102 K CB -2.006 30.483 32.500 -0.020 0.000 1.333 102 K HN 0.437 nan 8.250 nan 0.000 0.468 103 S N -1.021 114.624 115.700 -0.091 0.000 2.593 103 S HA -0.017 4.452 4.470 -0.002 0.000 0.217 103 S C 1.560 176.092 174.600 -0.113 0.000 0.966 103 S CA 0.414 58.569 58.200 -0.074 0.000 0.914 103 S CB 0.418 63.586 63.200 -0.053 0.000 0.776 103 S HN 0.481 nan 8.310 nan 0.000 0.523 104 K N 0.976 121.238 120.400 -0.229 0.000 2.067 104 K HA 0.222 4.541 4.320 -0.002 0.000 0.203 104 K C 1.240 177.604 176.600 -0.393 0.000 1.048 104 K CA 0.946 57.032 56.287 -0.335 0.000 0.954 104 K CB -0.136 32.027 32.500 -0.562 0.000 0.737 104 K HN 0.474 nan 8.250 nan 0.000 0.444 105 F N 0.282 120.005 119.950 -0.379 0.000 2.656 105 F HA 0.259 4.784 4.527 -0.002 0.000 0.291 105 F C 0.788 176.478 175.800 -0.184 0.000 1.122 105 F CA -0.117 57.577 58.000 -0.509 0.000 1.427 105 F CB 0.986 39.823 39.000 -0.272 0.000 1.125 105 F HN 0.241 nan 8.300 nan 0.000 0.583 106 G N 0.667 109.506 108.800 0.063 0.000 2.895 106 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.686 106 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.686 106 G C 0.385 175.317 174.900 0.054 0.000 1.108 106 G CA -0.584 44.550 45.100 0.058 0.000 0.761 106 G HN 0.318 nan 8.290 nan 0.000 0.611 107 A N 1.960 124.794 122.820 0.025 0.000 1.972 107 A HA -0.063 4.255 4.320 -0.002 0.000 0.219 107 A C 2.336 179.923 177.584 0.006 0.000 1.169 107 A CA 2.257 54.303 52.037 0.015 0.000 0.635 107 A CB -0.439 18.564 19.000 0.004 0.000 0.810 107 A HN 1.616 nan 8.150 nan 0.000 0.446 108 N N 1.119 119.821 118.700 0.003 0.000 2.244 108 N HA -0.041 4.698 4.740 -0.002 0.000 0.183 108 N C 1.556 177.056 175.510 -0.017 0.000 1.016 108 N CA 1.744 54.785 53.050 -0.016 0.000 0.866 108 N CB -0.821 37.654 38.487 -0.020 0.000 0.980 108 N HN 0.383 nan 8.380 nan 0.000 0.430 109 A N 1.271 124.097 122.820 0.011 0.000 1.872 109 A HA 0.114 4.433 4.320 -0.002 0.000 0.214 109 A C 2.399 179.971 177.584 -0.019 0.000 1.187 109 A CA 0.799 52.837 52.037 0.001 0.000 0.614 109 A CB -0.615 18.413 19.000 0.046 0.000 0.826 109 A HN 0.246 nan 8.150 nan 0.000 0.442 110 I N -0.769 119.809 120.570 0.015 0.000 2.202 110 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 110 I C 2.407 178.507 176.117 -0.029 0.000 1.091 110 I CA 1.019 62.325 61.300 0.010 0.000 1.368 110 I CB -0.258 37.777 38.000 0.058 0.000 1.058 110 I HN 0.372 nan 8.210 nan 0.000 0.410 111 L N 1.403 122.603 121.223 -0.038 0.000 2.042 111 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 111 L C 2.326 179.132 176.870 -0.108 0.000 1.076 111 L CA 2.223 57.017 54.840 -0.077 0.000 0.749 111 L CB -1.307 40.707 42.059 -0.075 0.000 0.893 111 L HN 0.208 nan 8.230 nan 0.000 0.432 112 G N -1.043 107.706 108.800 -0.086 0.000 2.476 112 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 112 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 112 G C 1.508 176.355 174.900 -0.088 0.000 1.164 112 G CA 1.265 46.311 45.100 -0.091 0.000 0.768 112 G HN 0.362 nan 8.290 nan 0.000 0.560 113 V N 0.457 120.328 119.914 -0.072 0.000 2.453 113 V HA -0.131 3.987 4.120 -0.002 0.000 0.247 113 V C 2.966 179.021 176.094 -0.064 0.000 1.048 113 V CA 2.016 64.281 62.300 -0.057 0.000 1.049 113 V CB -0.266 31.527 31.823 -0.049 0.000 0.672 113 V HN 0.457 nan 8.190 nan 0.000 0.457 114 S N -0.149 115.504 115.700 -0.080 0.000 2.359 114 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 114 S C 1.933 176.448 174.600 -0.143 0.000 1.035 114 S CA 1.752 59.899 58.200 -0.089 0.000 1.018 114 S CB -0.308 62.837 63.200 -0.090 0.000 0.876 114 S HN 0.507 nan 8.310 nan 0.000 0.448 115 L N 0.917 121.995 121.223 -0.242 0.000 2.017 115 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 115 L C 2.940 179.715 176.870 -0.158 0.000 1.073 115 L CA 1.293 55.890 54.840 -0.405 0.000 0.745 115 L CB -0.773 40.983 42.059 -0.505 0.000 0.894 115 L HN 0.385 nan 8.230 nan 0.000 0.432 116 A N -0.232 122.536 122.820 -0.086 0.000 1.902 116 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 116 A C 2.361 179.932 177.584 -0.021 0.000 1.181 116 A CA 1.791 53.824 52.037 -0.007 0.000 0.623 116 A CB -0.879 18.124 19.000 0.004 0.000 0.818 116 A HN 0.186 nan 8.150 nan 0.000 0.443 117 V N -1.087 118.804 119.914 -0.038 0.000 2.332 117 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 117 V C 2.683 178.747 176.094 -0.050 0.000 1.055 117 V CA 2.023 64.294 62.300 -0.049 0.000 1.038 117 V CB -1.055 30.754 31.823 -0.024 0.000 0.651 117 V HN 0.798 nan 8.190 nan 0.000 0.450 118 C N 0.196 119.512 119.300 0.028 0.000 2.432 118 C HA -0.164 4.295 4.460 -0.002 0.000 0.277 118 C C 2.852 177.902 174.990 0.099 0.000 1.249 118 C CA 1.384 60.501 59.018 0.164 0.000 1.725 118 C CB -1.010 26.907 27.740 0.296 0.000 2.028 118 C HN 0.567 nan 8.230 nan 0.000 0.477 119 K N 0.705 121.144 120.400 0.065 0.000 2.097 119 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 119 K C 2.240 178.557 176.600 -0.471 0.000 1.049 119 K CA 1.575 57.846 56.287 -0.027 0.000 0.933 119 K CB -0.350 32.231 32.500 0.135 0.000 0.717 119 K HN 0.564 nan 8.250 nan 0.000 0.442 120 A N 1.387 123.742 122.820 -0.775 0.000 1.930 120 A HA -0.065 4.253 4.320 -0.002 0.000 0.217 120 A C 2.445 179.536 177.584 -0.821 0.000 1.175 120 A CA 1.768 52.890 52.037 -1.525 0.000 0.627 120 A CB -1.136 17.315 19.000 -0.915 0.000 0.815 120 A HN 0.415 nan 8.150 nan 0.000 0.443 121 G N -0.277 108.211 108.800 -0.519 0.000 2.446 121 G HA2 -0.047 3.911 3.960 -0.002 0.000 0.217 121 G HA3 -0.047 3.911 3.960 -0.002 0.000 0.217 121 G C 1.764 176.169 174.900 -0.825 0.000 1.168 121 G CA 1.580 46.346 45.100 -0.558 0.000 0.771 121 G HN 0.791 nan 8.290 nan 0.000 0.551 122 A N 0.076 122.402 122.820 -0.823 0.000 1.883 122 A HA 0.035 4.354 4.320 -0.002 0.000 0.217 122 A C 2.583 179.971 177.584 -0.327 0.000 1.186 122 A CA 1.991 53.696 52.037 -0.554 0.000 0.624 122 A CB -0.708 18.139 19.000 -0.256 0.000 0.822 122 A HN 0.300 nan 8.150 nan 0.000 0.444 123 V N 0.033 119.776 119.914 -0.285 0.000 2.626 123 V HA -0.185 3.933 4.120 -0.002 0.000 0.252 123 V C 2.502 178.521 176.094 -0.124 0.000 1.067 123 V CA 2.182 64.408 62.300 -0.122 0.000 1.081 123 V CB -0.642 31.226 31.823 0.075 0.000 0.686 123 V HN 0.719 nan 8.190 nan 0.000 0.468 124 E N 1.296 121.362 120.200 -0.223 0.000 2.077 124 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 124 E C 2.021 178.550 176.600 -0.119 0.000 0.989 124 E CA 1.547 57.856 56.400 -0.152 0.000 0.800 124 E CB -0.179 29.405 29.700 -0.194 0.000 0.746 124 E HN 0.552 nan 8.360 nan 0.000 0.452 125 K N -1.028 119.275 120.400 -0.162 0.000 2.444 125 K HA 0.169 4.488 4.320 -0.002 0.000 0.193 125 K C 0.817 177.369 176.600 -0.081 0.000 1.024 125 K CA 0.486 56.709 56.287 -0.107 0.000 1.077 125 K CB 0.312 32.747 32.500 -0.108 0.000 0.833 125 K HN 0.280 nan 8.250 nan 0.000 0.517 126 G N 1.959 110.708 108.800 -0.085 0.000 2.221 126 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.265 126 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.265 126 G C -0.199 174.659 174.900 -0.071 0.000 1.041 126 G CA 0.394 45.459 45.100 -0.059 0.000 0.807 126 G HN 0.242 nan 8.290 nan 0.000 0.502 127 V N -0.266 119.587 119.914 -0.103 0.000 2.914 127 V HA 0.781 4.900 4.120 -0.002 0.000 0.314 127 V C -1.971 174.011 176.094 -0.188 0.000 1.084 127 V CA -2.097 60.131 62.300 -0.121 0.000 0.963 127 V CB 2.185 33.952 31.823 -0.093 0.000 1.025 127 V HN 0.080 nan 8.190 nan 0.000 0.432 128 P HA 0.051 nan 4.420 nan 0.000 0.269 128 P C 0.504 177.535 177.300 -0.449 0.000 1.217 128 P CA -0.028 62.795 63.100 -0.461 0.000 0.783 128 P CB 0.488 31.643 31.700 -0.909 0.000 0.898 129 L N 3.399 124.425 121.223 -0.327 0.000 2.012 129 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 129 L C 2.148 178.912 176.870 -0.176 0.000 1.073 129 L CA 1.944 56.679 54.840 -0.176 0.000 0.748 129 L CB -1.742 40.252 42.059 -0.108 0.000 0.891 129 L HN 0.498 nan 8.230 nan 0.000 0.431 130 Y N -1.219 119.028 120.300 -0.088 0.000 2.333 130 Y HA -0.158 4.391 4.550 -0.002 0.000 0.290 130 Y C 2.561 178.426 175.900 -0.058 0.000 1.144 130 Y CA 1.341 59.378 58.100 -0.105 0.000 1.228 130 Y CB -1.120 37.276 38.460 -0.107 0.000 0.985 130 Y HN 0.158 nan 8.280 nan 0.000 0.542 131 R N 0.126 120.474 120.500 -0.254 0.000 2.090 131 R HA -0.131 4.207 4.340 -0.002 0.000 0.228 131 R C 2.141 178.433 176.300 -0.013 0.000 1.110 131 R CA 1.792 57.849 56.100 -0.072 0.000 0.973 131 R CB -1.186 29.013 30.300 -0.169 0.000 0.869 131 R HN 0.568 nan 8.270 nan 0.000 0.440 132 H N 0.218 119.207 119.070 -0.135 0.000 2.353 132 H HA -0.032 4.523 4.556 -0.002 0.000 0.300 132 H C 1.619 176.916 175.328 -0.052 0.000 1.090 132 H CA 2.145 58.139 56.048 -0.090 0.000 1.327 132 H CB -0.084 29.616 29.762 -0.102 0.000 1.383 132 H HN 0.131 nan 8.280 nan 0.000 0.508 133 I N 0.809 121.305 120.570 -0.123 0.000 2.163 133 I HA -0.235 3.934 4.170 -0.002 0.000 0.243 133 I C 2.725 178.776 176.117 -0.110 0.000 1.085 133 I CA 1.394 62.603 61.300 -0.152 0.000 1.347 133 I CB -1.801 36.140 38.000 -0.099 0.000 1.044 133 I HN 0.426 nan 8.210 nan 0.000 0.408 134 A N 0.821 123.614 122.820 -0.044 0.000 1.892 134 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 134 A C 1.986 179.544 177.584 -0.043 0.000 1.188 134 A CA 2.197 54.222 52.037 -0.020 0.000 0.631 134 A CB -0.733 18.284 19.000 0.028 0.000 0.822 134 A HN 0.405 nan 8.150 nan 0.000 0.447 135 D N -0.035 120.332 120.400 -0.055 0.000 2.144 135 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 135 D C 1.894 178.140 176.300 -0.090 0.000 0.984 135 D CA 1.023 54.991 54.000 -0.053 0.000 0.834 135 D CB -0.367 40.420 40.800 -0.022 0.000 0.955 135 D HN 0.470 nan 8.370 nan 0.000 0.465 136 L N 0.341 121.463 121.223 -0.169 0.000 2.141 136 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 136 L C 2.239 179.054 176.870 -0.092 0.000 1.094 136 L CA 0.873 55.617 54.840 -0.161 0.000 0.763 136 L CB -0.199 41.710 42.059 -0.250 0.000 0.908 136 L HN -0.024 nan 8.230 nan 0.000 0.437 137 A N -0.778 121.997 122.820 -0.076 0.000 2.178 137 A HA 0.280 4.598 4.320 -0.002 0.000 0.211 137 A C 1.666 179.227 177.584 -0.038 0.000 1.157 137 A CA 0.730 52.738 52.037 -0.048 0.000 0.780 137 A CB -0.214 18.763 19.000 -0.038 0.000 0.828 137 A HN 0.484 nan 8.150 nan 0.000 0.476 138 G N -0.448 108.329 108.800 -0.038 0.000 2.137 138 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.237 138 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.237 138 G C -0.248 174.640 174.900 -0.020 0.000 1.002 138 G CA 0.137 45.221 45.100 -0.027 0.000 0.702 138 G HN 0.651 nan 8.290 nan 0.000 0.515 139 N N -0.151 118.539 118.700 -0.018 0.000 2.443 139 N HA 0.534 5.272 4.740 -0.002 0.000 0.295 139 N C 1.240 176.750 175.510 -0.000 0.000 1.076 139 N CA -0.121 52.923 53.050 -0.009 0.000 0.919 139 N CB 1.347 39.830 38.487 -0.008 0.000 1.176 139 N HN 0.261 nan 8.380 nan 0.000 0.487 140 S N 0.621 116.323 115.700 0.003 0.000 2.497 140 S HA 0.095 4.564 4.470 -0.002 0.000 0.221 140 S C 0.516 175.127 174.600 0.018 0.000 1.037 140 S CA -0.012 58.194 58.200 0.010 0.000 0.920 140 S CB 0.227 63.431 63.200 0.007 0.000 0.800 140 S HN 0.527 nan 8.310 nan 0.000 0.505 141 E N 0.400 120.607 120.200 0.012 0.000 2.280 141 E HA 0.646 4.995 4.350 -0.002 0.000 0.261 141 E C -1.490 175.118 176.600 0.013 0.000 1.088 141 E CA -0.660 55.748 56.400 0.012 0.000 0.915 141 E CB 1.837 31.539 29.700 0.004 0.000 1.141 141 E HN 0.070 nan 8.360 nan 0.000 0.433 142 V N 2.253 122.170 119.914 0.005 0.000 2.851 142 V HA 0.394 4.513 4.120 -0.002 0.000 0.307 142 V C -1.223 174.842 176.094 -0.048 0.000 1.129 142 V CA -0.646 61.643 62.300 -0.018 0.000 0.932 142 V CB 1.807 33.632 31.823 0.004 0.000 1.024 142 V HN 0.546 nan 8.190 nan 0.000 0.426 143 I N 3.304 123.836 120.570 -0.064 0.000 2.722 143 I HA 0.614 4.783 4.170 -0.002 0.000 0.295 143 I C -1.386 174.699 176.117 -0.053 0.000 1.161 143 I CA -0.661 60.611 61.300 -0.046 0.000 1.032 143 I CB 1.821 39.806 38.000 -0.024 0.000 1.244 143 I HN 0.301 nan 8.210 nan 0.000 0.421 144 L N 6.051 127.280 121.223 0.009 0.000 2.416 144 L HA 0.484 4.823 4.340 -0.002 0.000 0.272 144 L C -2.092 174.861 176.870 0.140 0.000 1.161 144 L CA -1.067 53.810 54.840 0.062 0.000 0.845 144 L CB 0.298 42.494 42.059 0.228 0.000 1.119 144 L HN 0.606 nan 8.230 nan 0.000 0.464 145 P HA 0.195 nan 4.420 nan 0.000 0.281 145 P C -0.605 176.851 177.300 0.260 0.000 1.264 145 P CA -0.560 62.602 63.100 0.103 0.000 0.824 145 P CB 1.633 33.372 31.700 0.065 0.000 1.092 146 V N 3.718 123.655 119.914 0.038 0.000 2.530 146 V HA 0.205 4.324 4.120 -0.002 0.000 0.282 146 V C -1.657 174.464 176.094 0.044 0.000 1.048 146 V CA -1.297 61.030 62.300 0.046 0.000 0.997 146 V CB 0.649 32.360 31.823 -0.185 0.000 0.987 146 V HN 0.616 nan 8.190 nan 0.000 0.477 147 P HA 0.452 nan 4.420 nan 0.000 0.292 147 P C -1.224 175.747 177.300 -0.548 0.000 1.283 147 P CA -0.688 62.245 63.100 -0.278 0.000 0.835 147 P CB 1.824 33.230 31.700 -0.490 0.000 1.017 148 A N 3.919 126.468 122.820 -0.452 0.000 2.277 148 A HA 0.575 4.894 4.320 -0.002 0.000 0.318 148 A C -0.770 176.632 177.584 -0.303 0.000 1.339 148 A CA -0.583 51.264 52.037 -0.316 0.000 0.875 148 A CB -0.430 18.488 19.000 -0.136 0.000 1.158 148 A HN 0.342 nan 8.150 nan 0.000 0.514 149 F N 1.796 121.738 119.950 -0.014 0.000 2.421 149 F HA 0.228 4.754 4.527 -0.002 0.000 0.358 149 F C 1.075 176.898 175.800 0.039 0.000 1.115 149 F CA -0.358 57.636 58.000 -0.010 0.000 1.160 149 F CB 0.935 39.865 39.000 -0.115 0.000 1.123 149 F HN 0.695 nan 8.300 nan 0.000 0.508 150 N N 3.475 122.319 118.700 0.241 0.000 2.605 150 N HA 0.158 4.896 4.740 -0.002 0.000 0.258 150 N C 0.845 176.483 175.510 0.212 0.000 1.156 150 N CA -0.295 52.886 53.050 0.219 0.000 1.008 150 N CB 0.603 39.228 38.487 0.230 0.000 1.354 150 N HN 0.602 nan 8.380 nan 0.000 0.509 151 V N 1.453 121.506 119.914 0.232 0.000 3.541 151 V HA 0.320 4.439 4.120 -0.002 0.000 0.267 151 V C 0.597 176.833 176.094 0.236 0.000 1.213 151 V CA 0.441 62.892 62.300 0.251 0.000 1.149 151 V CB -0.380 31.631 31.823 0.312 0.000 0.822 151 V HN 0.454 nan 8.190 nan 0.000 0.462 152 I N 1.433 122.135 120.570 0.220 0.000 2.512 152 I HA 0.429 4.597 4.170 -0.002 0.000 0.287 152 I C -0.922 175.326 176.117 0.217 0.000 1.069 152 I CA -0.370 61.020 61.300 0.149 0.000 1.056 152 I CB 2.064 40.026 38.000 -0.063 0.000 1.229 152 I HN 0.220 nan 8.210 nan 0.000 0.429 153 N N 3.608 122.412 118.700 0.172 0.000 2.405 153 N HA 0.756 5.494 4.740 -0.002 0.000 0.299 153 N C -0.168 175.451 175.510 0.182 0.000 1.075 153 N CA -0.548 52.631 53.050 0.215 0.000 0.884 153 N CB 2.554 41.158 38.487 0.195 0.000 1.194 153 N HN 0.725 nan 8.380 nan 0.000 0.491 154 G N -0.376 108.557 108.800 0.221 0.000 2.976 154 G HA2 0.687 4.646 3.960 -0.002 0.000 0.276 154 G HA3 0.687 4.646 3.960 -0.002 0.000 0.276 154 G C 0.060 175.059 174.900 0.165 0.000 1.207 154 G CA -0.102 45.107 45.100 0.182 0.000 0.803 154 G HN 0.805 nan 8.290 nan 0.000 0.572 155 G N -0.384 108.541 108.800 0.208 0.000 2.582 155 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.288 155 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.288 155 G C 1.167 176.229 174.900 0.269 0.000 1.247 155 G CA 0.822 46.116 45.100 0.323 0.000 0.972 155 G HN 1.570 nan 8.290 nan 0.000 0.557 156 S N 0.429 116.276 115.700 0.245 0.000 2.720 156 S HA 0.158 4.627 4.470 -0.002 0.000 0.222 156 S C 1.163 175.962 174.600 0.331 0.000 0.958 156 S CA 1.076 59.433 58.200 0.261 0.000 0.943 156 S CB -0.296 63.058 63.200 0.256 0.000 0.779 156 S HN 0.584 nan 8.310 nan 0.000 0.526 157 H N -0.033 119.113 119.070 0.127 0.000 2.827 157 H HA 0.527 5.082 4.556 -0.002 0.000 0.269 157 H C 0.564 175.938 175.328 0.076 0.000 1.031 157 H CA -0.147 55.954 56.048 0.089 0.000 1.202 157 H CB 0.648 30.463 29.762 0.088 0.000 1.511 157 H HN 0.355 nan 8.280 nan 0.000 0.517 158 A N 0.454 123.387 122.820 0.188 0.000 2.587 158 A HA 0.563 4.881 4.320 -0.002 0.000 0.293 158 A C -0.072 177.549 177.584 0.062 0.000 1.087 158 A CA -0.393 51.712 52.037 0.114 0.000 0.692 158 A CB 1.102 20.168 19.000 0.110 0.000 1.291 158 A HN 0.214 nan 8.150 nan 0.000 0.407 159 G N 1.554 110.379 108.800 0.041 0.000 2.915 159 G HA2 0.476 4.435 3.960 -0.002 0.000 0.298 159 G HA3 0.476 4.435 3.960 -0.002 0.000 0.298 159 G C -0.411 174.484 174.900 -0.008 0.000 0.837 159 G CA 0.088 45.197 45.100 0.014 0.000 1.752 159 G HN 1.169 nan 8.290 nan 0.000 0.526 160 N N -0.470 118.212 118.700 -0.030 0.000 3.261 160 N HA 0.160 4.899 4.740 -0.002 0.000 0.248 160 N C 0.399 175.859 175.510 -0.085 0.000 1.498 160 N CA -1.012 52.006 53.050 -0.054 0.000 0.884 160 N CB 0.902 39.356 38.487 -0.056 0.000 1.428 160 N HN 0.035 nan 8.380 nan 0.000 0.517 161 K N -0.763 119.584 120.400 -0.089 0.000 2.186 161 K HA 0.155 4.474 4.320 -0.002 0.000 0.202 161 K C 0.245 176.785 176.600 -0.099 0.000 1.052 161 K CA -0.066 56.154 56.287 -0.112 0.000 0.965 161 K CB -0.201 32.251 32.500 -0.080 0.000 0.746 161 K HN 0.356 nan 8.250 nan 0.000 0.457 162 L N 1.854 123.045 121.223 -0.054 0.000 2.848 162 L HA -0.214 4.125 4.340 -0.002 0.000 0.286 162 L C 1.026 177.939 176.870 0.071 0.000 1.150 162 L CA 0.222 55.069 54.840 0.012 0.000 0.958 162 L CB 0.216 42.282 42.059 0.011 0.000 1.322 162 L HN 0.164 nan 8.230 nan 0.000 0.469 163 A N 6.188 129.058 122.820 0.083 0.000 1.897 163 A HA 0.021 4.339 4.320 -0.002 0.000 0.215 163 A C 1.226 178.974 177.584 0.273 0.000 1.181 163 A CA 0.805 52.957 52.037 0.191 0.000 0.620 163 A CB -0.239 18.701 19.000 -0.101 0.000 0.821 163 A HN 0.727 nan 8.150 nan 0.000 0.443 164 M N 0.298 120.025 119.600 0.211 0.000 2.219 164 M HA 0.067 4.546 4.480 -0.002 0.000 0.353 164 M C 1.135 177.552 176.300 0.196 0.000 1.304 164 M CA -0.036 55.384 55.300 0.201 0.000 1.115 164 M CB 0.955 33.588 32.600 0.055 0.000 1.664 164 M HN 0.504 nan 8.290 nan 0.000 0.459 165 Q N 2.475 122.328 119.800 0.088 0.000 1.993 165 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 165 Q C -0.389 175.649 176.000 0.065 0.000 0.984 165 Q CA 1.508 57.313 55.803 0.004 0.000 0.837 165 Q CB 0.451 29.092 28.738 -0.161 0.000 0.902 165 Q HN 0.683 nan 8.270 nan 0.000 0.423 166 E N -0.781 119.406 120.200 -0.021 0.000 2.248 166 E HA 0.340 4.688 4.350 -0.002 0.000 0.267 166 E C -1.571 174.958 176.600 -0.118 0.000 0.877 166 E CA -0.475 55.967 56.400 0.071 0.000 0.759 166 E CB 1.569 31.323 29.700 0.091 0.000 1.182 166 E HN 0.034 nan 8.360 nan 0.000 0.418 167 F N 2.465 122.439 119.950 0.040 0.000 2.366 167 F HA 0.398 4.924 4.527 -0.002 0.000 0.366 167 F C -0.080 175.744 175.800 0.040 0.000 1.096 167 F CA -0.515 57.490 58.000 0.008 0.000 1.060 167 F CB 0.809 39.798 39.000 -0.019 0.000 1.282 167 F HN 0.216 nan 8.300 nan 0.000 0.450 168 M N 4.987 124.659 119.600 0.121 0.000 2.423 168 M HA 0.613 5.092 4.480 -0.002 0.000 0.335 168 M C -0.442 175.915 176.300 0.095 0.000 1.177 168 M CA -0.811 54.556 55.300 0.112 0.000 1.038 168 M CB 2.235 34.867 32.600 0.052 0.000 1.641 168 M HN 0.436 nan 8.290 nan 0.000 0.455 169 I N 0.585 121.232 120.570 0.128 0.000 2.433 169 I HA 0.613 4.782 4.170 -0.002 0.000 0.292 169 I C -1.584 174.581 176.117 0.081 0.000 1.001 169 I CA -1.077 60.287 61.300 0.108 0.000 1.119 169 I CB 1.260 39.344 38.000 0.140 0.000 1.289 169 I HN 0.417 nan 8.210 nan 0.000 0.438 170 L N 7.612 128.825 121.223 -0.017 0.000 2.319 170 L HA 0.518 4.857 4.340 -0.002 0.000 0.281 170 L C -2.373 174.434 176.870 -0.106 0.000 1.005 170 L CA -1.451 53.318 54.840 -0.117 0.000 0.828 170 L CB 1.470 43.371 42.059 -0.265 0.000 1.227 170 L HN 0.429 nan 8.230 nan 0.000 0.415 171 P HA 0.072 nan 4.420 nan 0.000 0.225 171 P C 1.176 178.462 177.300 -0.023 0.000 1.813 171 P CA -0.177 62.892 63.100 -0.051 0.000 1.013 171 P CB 0.265 31.927 31.700 -0.065 0.000 1.961 172 V N -0.751 119.091 119.914 -0.120 0.000 2.913 172 V HA -0.032 4.087 4.120 -0.002 0.000 0.260 172 V C 1.799 177.915 176.094 0.036 0.000 1.098 172 V CA 2.093 64.310 62.300 -0.137 0.000 1.121 172 V CB -1.428 30.213 31.823 -0.303 0.000 0.714 172 V HN 0.323 nan 8.190 nan 0.000 0.487 173 G N -0.206 108.620 108.800 0.044 0.000 2.880 173 G HA2 0.401 4.359 3.960 -0.002 0.000 0.209 173 G HA3 0.401 4.359 3.960 -0.002 0.000 0.209 173 G C 0.786 175.740 174.900 0.091 0.000 1.157 173 G CA 0.355 45.499 45.100 0.073 0.000 0.779 173 G HN 0.942 nan 8.290 nan 0.000 0.539 174 A N 0.225 123.102 122.820 0.096 0.000 2.531 174 A HA 0.522 4.841 4.320 -0.002 0.000 0.236 174 A C 1.766 179.374 177.584 0.039 0.000 1.062 174 A CA 0.600 52.619 52.037 -0.031 0.000 0.760 174 A CB 0.512 19.385 19.000 -0.212 0.000 0.995 174 A HN 0.777 nan 8.150 nan 0.000 0.501 175 A N 2.378 125.150 122.820 -0.080 0.000 2.119 175 A HA 0.156 4.475 4.320 -0.002 0.000 0.216 175 A C 0.796 178.308 177.584 -0.121 0.000 1.152 175 A CA 1.067 53.094 52.037 -0.016 0.000 0.708 175 A CB -0.491 18.496 19.000 -0.022 0.000 0.805 175 A HN 1.047 nan 8.150 nan 0.000 0.460 176 N N -4.143 114.250 118.700 -0.512 0.000 3.116 176 N HA 0.138 4.877 4.740 -0.002 0.000 0.244 176 N C 0.151 175.002 175.510 -1.098 0.000 1.485 176 N CA -0.496 52.129 53.050 -0.709 0.000 0.884 176 N CB 0.227 38.568 38.487 -0.244 0.000 1.415 176 N HN -0.122 nan 8.380 nan 0.000 0.524 177 F N 1.806 121.251 119.950 -0.843 0.000 2.126 177 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 177 F C 2.678 178.297 175.800 -0.302 0.000 1.096 177 F CA 1.826 59.521 58.000 -0.508 0.000 1.255 177 F CB 0.004 38.922 39.000 -0.137 0.000 0.997 177 F HN 0.568 nan 8.300 nan 0.000 0.479 178 R N 0.110 120.509 120.500 -0.168 0.000 2.096 178 R HA -0.196 4.142 4.340 -0.002 0.000 0.235 178 R C 2.082 178.222 176.300 -0.267 0.000 1.127 178 R CA 1.752 57.759 56.100 -0.155 0.000 0.968 178 R CB -1.176 29.094 30.300 -0.051 0.000 0.861 178 R HN 0.459 nan 8.270 nan 0.000 0.440 179 E N 1.490 121.501 120.200 -0.315 0.000 2.106 179 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 179 E C 2.059 178.429 176.600 -0.383 0.000 0.984 179 E CA 0.994 57.215 56.400 -0.299 0.000 0.806 179 E CB -0.086 29.458 29.700 -0.261 0.000 0.750 179 E HN 0.440 nan 8.360 nan 0.000 0.458 180 A N 0.985 123.501 122.820 -0.508 0.000 1.940 180 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 180 A C 2.158 179.513 177.584 -0.382 0.000 1.176 180 A CA 1.520 53.292 52.037 -0.441 0.000 0.631 180 A CB -0.381 18.305 19.000 -0.522 0.000 0.814 180 A HN 0.298 nan 8.150 nan 0.000 0.446 181 M N -0.958 118.349 119.600 -0.488 0.000 2.132 181 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 181 M C 2.193 178.288 176.300 -0.341 0.000 1.065 181 M CA 1.641 56.711 55.300 -0.385 0.000 1.122 181 M CB -1.192 31.231 32.600 -0.295 0.000 1.365 181 M HN 0.608 nan 8.290 nan 0.000 0.411 182 R N 0.545 120.881 120.500 -0.274 0.000 2.083 182 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 182 R C 2.112 178.270 176.300 -0.236 0.000 1.137 182 R CA 1.548 57.531 56.100 -0.196 0.000 0.951 182 R CB -0.312 29.903 30.300 -0.142 0.000 0.851 182 R HN 0.297 nan 8.270 nan 0.000 0.434 183 I N 0.227 120.566 120.570 -0.385 0.000 2.179 183 I HA -0.190 3.979 4.170 -0.002 0.000 0.242 183 I C 2.510 178.428 176.117 -0.330 0.000 1.088 183 I CA 1.524 62.508 61.300 -0.527 0.000 1.357 183 I CB -0.672 36.902 38.000 -0.710 0.000 1.051 183 I HN 0.450 nan 8.210 nan 0.000 0.409 184 G N 0.415 108.950 108.800 -0.442 0.000 2.440 184 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 184 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 184 G C 1.841 176.336 174.900 -0.676 0.000 1.154 184 G CA 0.907 45.524 45.100 -0.805 0.000 0.767 184 G HN 0.502 nan 8.290 nan 0.000 0.552 185 A N 0.713 123.210 122.820 -0.538 0.000 1.873 185 A HA 0.021 4.339 4.320 -0.002 0.000 0.215 185 A C 2.166 179.672 177.584 -0.129 0.000 1.186 185 A CA 1.902 53.730 52.037 -0.349 0.000 0.616 185 A CB -0.430 18.459 19.000 -0.186 0.000 0.823 185 A HN 0.429 nan 8.150 nan 0.000 0.442 186 E N -0.439 119.762 120.200 0.002 0.000 2.077 186 E HA -0.126 4.222 4.350 -0.002 0.000 0.193 186 E C 1.977 178.650 176.600 0.122 0.000 0.989 186 E CA 1.327 57.814 56.400 0.144 0.000 0.800 186 E CB -0.218 29.614 29.700 0.220 0.000 0.746 186 E HN 0.381 nan 8.360 nan 0.000 0.452 187 V N 0.570 120.534 119.914 0.084 0.000 2.427 187 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 187 V C 1.985 178.121 176.094 0.070 0.000 1.051 187 V CA 1.744 64.097 62.300 0.090 0.000 1.048 187 V CB -0.536 31.337 31.823 0.083 0.000 0.666 187 V HN 0.333 nan 8.190 nan 0.000 0.456 188 Y N 0.667 120.884 120.300 -0.138 0.000 2.181 188 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 188 Y C 2.724 178.624 175.900 -0.000 0.000 1.146 188 Y CA 2.023 60.051 58.100 -0.119 0.000 1.164 188 Y CB -0.325 37.918 38.460 -0.362 0.000 0.982 188 Y HN 0.361 nan 8.280 nan 0.000 0.515 189 H N -0.457 118.687 119.070 0.124 0.000 2.423 189 H HA -0.093 4.462 4.556 -0.002 0.000 0.297 189 H C 1.861 177.160 175.328 -0.049 0.000 1.075 189 H CA 1.287 57.354 56.048 0.032 0.000 1.342 189 H CB -0.271 29.536 29.762 0.076 0.000 1.395 189 H HN 0.463 nan 8.280 nan 0.000 0.530 190 N N 0.707 119.450 118.700 0.071 0.000 2.270 190 N HA -0.100 4.639 4.740 -0.002 0.000 0.181 190 N C 2.098 177.565 175.510 -0.071 0.000 1.016 190 N CA 0.289 53.341 53.050 0.004 0.000 0.870 190 N CB -0.106 38.392 38.487 0.018 0.000 0.979 190 N HN 0.199 nan 8.380 nan 0.000 0.431 191 L N 2.251 123.423 121.223 -0.086 0.000 2.083 191 L HA -0.106 4.233 4.340 -0.002 0.000 0.209 191 L C 2.235 178.853 176.870 -0.420 0.000 1.083 191 L CA 1.718 56.466 54.840 -0.154 0.000 0.752 191 L CB -0.503 41.539 42.059 -0.027 0.000 0.899 191 L HN -0.006 nan 8.230 nan 0.000 0.433 192 K N -0.666 119.376 120.400 -0.597 0.000 2.032 192 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 192 K C 1.904 178.223 176.600 -0.468 0.000 1.048 192 K CA 1.674 57.396 56.287 -0.941 0.000 0.927 192 K CB -0.093 32.071 32.500 -0.559 0.000 0.712 192 K HN 0.437 nan 8.250 nan 0.000 0.441 193 N N 0.497 119.045 118.700 -0.254 0.000 2.084 193 N HA -0.143 4.595 4.740 -0.002 0.000 0.190 193 N C 1.921 177.343 175.510 -0.146 0.000 1.030 193 N CA 1.250 54.205 53.050 -0.158 0.000 0.849 193 N CB -0.462 37.968 38.487 -0.095 0.000 1.012 193 N HN 0.005 nan 8.380 nan 0.000 0.423 194 V N 2.246 122.074 119.914 -0.143 0.000 2.252 194 V HA -0.222 3.896 4.120 -0.002 0.000 0.249 194 V C 2.365 178.404 176.094 -0.092 0.000 1.056 194 V CA 1.419 63.658 62.300 -0.102 0.000 1.022 194 V CB -0.494 31.279 31.823 -0.084 0.000 0.641 194 V HN 0.223 nan 8.190 nan 0.000 0.445 195 I N -0.368 120.111 120.570 -0.152 0.000 2.163 195 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 195 I C 2.604 178.702 176.117 -0.032 0.000 1.085 195 I CA 1.992 63.246 61.300 -0.077 0.000 1.347 195 I CB -0.453 37.383 38.000 -0.273 0.000 1.044 195 I HN 0.299 nan 8.210 nan 0.000 0.408 196 K N 1.050 121.370 120.400 -0.134 0.000 2.032 196 K HA -0.270 4.049 4.320 -0.002 0.000 0.209 196 K C 2.126 178.689 176.600 -0.063 0.000 1.048 196 K CA 1.852 58.083 56.287 -0.092 0.000 0.927 196 K CB -0.114 32.315 32.500 -0.119 0.000 0.712 196 K HN 0.276 nan 8.250 nan 0.000 0.441 197 E N 0.298 120.452 120.200 -0.077 0.000 2.150 197 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 197 E C 1.876 178.411 176.600 -0.107 0.000 0.985 197 E CA 1.100 57.452 56.400 -0.079 0.000 0.814 197 E CB 0.178 29.833 29.700 -0.076 0.000 0.752 197 E HN 0.220 nan 8.360 nan 0.000 0.466 198 K N -0.979 119.346 120.400 -0.125 0.000 2.128 198 K HA -0.052 4.267 4.320 -0.002 0.000 0.202 198 K C 0.926 177.242 176.600 -0.472 0.000 1.050 198 K CA 0.747 56.857 56.287 -0.295 0.000 0.966 198 K CB 0.189 32.498 32.500 -0.319 0.000 0.759 198 K HN 0.112 nan 8.250 nan 0.000 0.454 199 Y N -0.061 120.191 120.300 -0.080 0.000 2.481 199 Y HA 0.325 4.874 4.550 -0.002 0.000 0.247 199 Y C 0.465 176.328 175.900 -0.062 0.000 1.151 199 Y CA 0.080 58.139 58.100 -0.068 0.000 1.238 199 Y CB 1.364 39.780 38.460 -0.073 0.000 1.179 199 Y HN 0.241 nan 8.280 nan 0.000 0.524 200 G N 1.418 110.240 108.800 0.037 0.000 2.733 200 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.686 200 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.686 200 G C 0.763 175.668 174.900 0.008 0.000 1.373 200 G CA -0.236 44.870 45.100 0.010 0.000 0.838 200 G HN 0.381 nan 8.290 nan 0.000 0.588 201 K N -0.241 120.154 120.400 -0.008 0.000 2.127 201 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 201 K C 1.416 178.019 176.600 0.004 0.000 1.047 201 K CA 2.215 58.496 56.287 -0.011 0.000 0.927 201 K CB -0.216 32.280 32.500 -0.006 0.000 0.716 201 K HN 0.539 nan 8.250 nan 0.000 0.450 202 D N 1.234 121.642 120.400 0.013 0.000 2.311 202 D HA -0.133 4.506 4.640 -0.002 0.000 0.212 202 D C 1.536 177.847 176.300 0.018 0.000 0.972 202 D CA 1.446 55.458 54.000 0.019 0.000 0.887 202 D CB 0.050 40.862 40.800 0.020 0.000 0.915 202 D HN 0.542 nan 8.370 nan 0.000 0.497 203 A N 0.768 123.594 122.820 0.010 0.000 2.308 203 A HA 0.043 4.361 4.320 -0.002 0.000 0.217 203 A C 1.810 179.382 177.584 -0.021 0.000 1.216 203 A CA 0.324 52.350 52.037 -0.017 0.000 0.864 203 A CB -0.140 18.839 19.000 -0.035 0.000 0.902 203 A HN 0.210 nan 8.150 nan 0.000 0.499 204 T N -2.026 112.524 114.554 -0.007 0.000 3.206 204 T HA 0.161 4.510 4.350 -0.002 0.000 0.253 204 T C 0.283 175.118 174.700 0.226 0.000 1.042 204 T CA -0.573 61.532 62.100 0.009 0.000 0.931 204 T CB -0.412 68.400 68.868 -0.093 0.000 1.029 204 T HN 0.207 nan 8.240 nan 0.000 0.564 205 N N 1.762 120.566 118.700 0.173 0.000 2.434 205 N HA 0.497 5.236 4.740 -0.002 0.000 0.266 205 N C -0.031 175.595 175.510 0.192 0.000 1.223 205 N CA -0.398 52.752 53.050 0.167 0.000 0.972 205 N CB 1.789 40.333 38.487 0.095 0.000 1.207 205 N HN 0.336 nan 8.380 nan 0.000 0.525 206 V N -2.819 117.169 119.914 0.123 0.000 2.881 206 V HA 0.898 5.017 4.120 -0.002 0.000 0.316 206 V C 0.676 176.808 176.094 0.063 0.000 1.070 206 V CA -0.752 61.593 62.300 0.074 0.000 0.976 206 V CB 1.112 32.946 31.823 0.018 0.000 1.038 206 V HN 0.625 nan 8.190 nan 0.000 0.446 207 G N 0.462 109.299 108.800 0.061 0.000 2.568 207 G HA2 0.379 4.338 3.960 -0.002 0.000 0.293 207 G HA3 0.379 4.338 3.960 -0.002 0.000 0.293 207 G C 0.072 175.001 174.900 0.048 0.000 1.347 207 G CA -0.065 45.080 45.100 0.074 0.000 1.039 207 G HN 0.747 nan 8.290 nan 0.000 0.523 208 D N -0.241 120.180 120.400 0.036 0.000 2.190 208 D HA -0.086 4.553 4.640 -0.002 0.000 0.200 208 D C 1.736 178.007 176.300 -0.049 0.000 0.992 208 D CA 1.163 55.139 54.000 -0.039 0.000 0.854 208 D CB 0.235 40.943 40.800 -0.152 0.000 0.936 208 D HN 0.605 nan 8.370 nan 0.000 0.462 209 E N -1.002 119.198 120.200 0.000 0.000 2.451 209 E HA 0.313 4.661 4.350 -0.002 0.000 0.194 209 E C 1.118 177.752 176.600 0.056 0.000 1.027 209 E CA 0.227 56.656 56.400 0.050 0.000 0.914 209 E CB 0.861 30.641 29.700 0.132 0.000 1.054 209 E HN 0.247 nan 8.360 nan 0.000 0.461 210 G N 1.323 110.130 108.800 0.012 0.000 2.217 210 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 210 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 210 G C 0.631 175.469 174.900 -0.102 0.000 0.990 210 G CA -0.191 44.877 45.100 -0.053 0.000 0.627 210 G HN 0.483 nan 8.290 nan 0.000 0.522 211 G N -0.118 108.670 108.800 -0.021 0.000 2.503 211 G HA2 0.566 4.525 3.960 -0.002 0.000 0.257 211 G HA3 0.566 4.525 3.960 -0.002 0.000 0.257 211 G C 0.133 174.986 174.900 -0.079 0.000 1.214 211 G CA -0.557 44.532 45.100 -0.019 0.000 0.839 211 G HN 0.351 nan 8.290 nan 0.000 0.559 212 F N 0.180 120.216 119.950 0.143 0.000 2.545 212 F HA 0.350 4.876 4.527 -0.002 0.000 0.348 212 F C 1.057 176.858 175.800 0.002 0.000 1.163 212 F CA 0.306 58.325 58.000 0.033 0.000 1.331 212 F CB 1.014 39.976 39.000 -0.062 0.000 1.138 212 F HN 0.461 nan 8.300 nan 0.000 0.602 213 A N 3.923 126.847 122.820 0.174 0.000 2.923 213 A HA 0.425 4.744 4.320 -0.002 0.000 0.343 213 A C -2.529 175.053 177.584 -0.004 0.000 1.199 213 A CA -1.514 50.562 52.037 0.065 0.000 0.878 213 A CB -0.641 18.397 19.000 0.064 0.000 1.104 213 A HN 0.388 nan 8.150 nan 0.000 0.483 214 P HA 0.123 nan 4.420 nan 0.000 0.274 214 P C -0.653 176.500 177.300 -0.245 0.000 1.237 214 P CA -0.415 62.550 63.100 -0.225 0.000 0.793 214 P CB 0.797 32.252 31.700 -0.409 0.000 0.977 215 N N 3.014 121.564 118.700 -0.251 0.000 2.895 215 N HA 0.145 4.883 4.740 -0.002 0.000 0.277 215 N C 0.094 175.469 175.510 -0.224 0.000 1.185 215 N CA -0.176 52.774 53.050 -0.166 0.000 1.106 215 N CB -0.730 37.717 38.487 -0.067 0.000 1.422 215 N HN 0.436 nan 8.380 nan 0.000 0.521 216 I N -3.211 117.220 120.570 -0.233 0.000 3.042 216 I HA 0.469 4.637 4.170 -0.002 0.000 0.310 216 I C -0.118 175.932 176.117 -0.112 0.000 1.117 216 I CA -1.169 60.015 61.300 -0.194 0.000 1.003 216 I CB 1.918 39.736 38.000 -0.303 0.000 1.228 216 I HN 0.054 nan 8.210 nan 0.000 0.443 217 L N 1.599 122.785 121.223 -0.062 0.000 2.600 217 L HA 0.431 4.770 4.340 -0.002 0.000 0.213 217 L C 0.640 177.510 176.870 -0.001 0.000 1.045 217 L CA 0.826 55.647 54.840 -0.031 0.000 0.863 217 L CB 0.145 42.196 42.059 -0.014 0.000 1.189 217 L HN 0.630 nan 8.230 nan 0.000 0.484 218 E N 1.164 121.369 120.200 0.009 0.000 2.292 218 E HA -0.019 4.330 4.350 -0.002 0.000 0.265 218 E C 0.157 176.787 176.600 0.050 0.000 1.093 218 E CA 0.159 56.590 56.400 0.051 0.000 0.922 218 E CB 0.322 30.058 29.700 0.059 0.000 1.001 218 E HN 0.411 nan 8.360 nan 0.000 0.444 219 N N 2.887 121.680 118.700 0.156 0.000 2.364 219 N HA -0.188 4.551 4.740 -0.002 0.000 0.183 219 N C 1.606 177.151 175.510 0.059 0.000 1.022 219 N CA 0.798 54.001 53.050 0.255 0.000 0.883 219 N CB 0.103 38.836 38.487 0.410 0.000 0.965 219 N HN 0.344 nan 8.380 nan 0.000 0.438 220 K N 1.225 121.659 120.400 0.057 0.000 2.097 220 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 220 K C 1.794 178.301 176.600 -0.154 0.000 1.050 220 K CA 1.093 57.323 56.287 -0.095 0.000 0.938 220 K CB 0.101 32.741 32.500 0.234 0.000 0.718 220 K HN -0.003 nan 8.250 nan 0.000 0.442 221 E N 0.225 120.378 120.200 -0.078 0.000 2.204 221 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 221 E C 1.671 178.132 176.600 -0.231 0.000 0.990 221 E CA 1.636 57.981 56.400 -0.093 0.000 0.821 221 E CB -0.488 29.189 29.700 -0.039 0.000 0.750 221 E HN 0.438 nan 8.360 nan 0.000 0.477 222 G N 0.673 109.236 108.800 -0.395 0.000 2.414 222 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 222 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 222 G C 1.575 176.215 174.900 -0.433 0.000 1.188 222 G CA 0.891 45.557 45.100 -0.724 0.000 0.783 222 G HN 0.316 nan 8.290 nan 0.000 0.537 223 L N 0.151 121.155 121.223 -0.365 0.000 2.083 223 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 223 L C 2.766 179.345 176.870 -0.485 0.000 1.083 223 L CA 1.377 55.913 54.840 -0.507 0.000 0.752 223 L CB -0.331 41.057 42.059 -1.119 0.000 0.899 223 L HN 0.239 nan 8.230 nan 0.000 0.433 224 E N 0.889 120.864 120.200 -0.375 0.000 2.051 224 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 224 E C 2.181 178.750 176.600 -0.053 0.000 0.991 224 E CA 1.377 57.720 56.400 -0.095 0.000 0.799 224 E CB -0.263 29.439 29.700 0.004 0.000 0.748 224 E HN 0.356 nan 8.360 nan 0.000 0.449 225 L N -0.341 120.826 121.223 -0.094 0.000 2.046 225 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 225 L C 2.330 179.173 176.870 -0.044 0.000 1.077 225 L CA 0.644 55.447 54.840 -0.062 0.000 0.747 225 L CB -0.433 41.566 42.059 -0.101 0.000 0.896 225 L HN 0.210 nan 8.230 nan 0.000 0.432 226 L N 0.036 121.226 121.223 -0.056 0.000 2.017 226 L HA -0.241 4.097 4.340 -0.002 0.000 0.208 226 L C 2.601 179.485 176.870 0.024 0.000 1.073 226 L CA 1.738 56.578 54.840 -0.001 0.000 0.745 226 L CB -0.761 41.306 42.059 0.013 0.000 0.894 226 L HN 0.194 nan 8.230 nan 0.000 0.432 227 K N -1.025 119.390 120.400 0.026 0.000 2.044 227 K HA -0.267 4.052 4.320 -0.002 0.000 0.210 227 K C 2.158 178.795 176.600 0.062 0.000 1.049 227 K CA 2.179 58.515 56.287 0.081 0.000 0.927 227 K CB -0.338 32.260 32.500 0.163 0.000 0.713 227 K HN 0.433 nan 8.250 nan 0.000 0.443 228 T N -1.323 113.256 114.554 0.041 0.000 2.951 228 T HA 0.057 4.406 4.350 -0.002 0.000 0.268 228 T C 1.771 176.478 174.700 0.012 0.000 1.073 228 T CA 1.018 63.133 62.100 0.025 0.000 1.134 228 T CB -0.127 68.750 68.868 0.014 0.000 0.884 228 T HN 0.334 nan 8.240 nan 0.000 0.479 229 A N 1.219 124.046 122.820 0.012 0.000 1.897 229 A HA 0.207 4.526 4.320 -0.002 0.000 0.215 229 A C 2.324 179.930 177.584 0.035 0.000 1.181 229 A CA 1.127 53.170 52.037 0.010 0.000 0.620 229 A CB -0.673 18.333 19.000 0.009 0.000 0.821 229 A HN 0.605 nan 8.150 nan 0.000 0.443 230 I N -0.170 120.433 120.570 0.056 0.000 2.163 230 I HA -0.238 3.931 4.170 -0.002 0.000 0.243 230 I C 2.700 178.852 176.117 0.059 0.000 1.085 230 I CA 1.315 62.667 61.300 0.087 0.000 1.347 230 I CB -0.654 37.402 38.000 0.093 0.000 1.044 230 I HN 0.404 nan 8.210 nan 0.000 0.408 231 G N 0.522 109.343 108.800 0.035 0.000 2.402 231 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 231 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 231 G C 1.699 176.584 174.900 -0.025 0.000 1.162 231 G CA 0.634 45.739 45.100 0.008 0.000 0.777 231 G HN 0.303 nan 8.290 nan 0.000 0.539 232 K N 0.604 120.993 120.400 -0.019 0.000 2.209 232 K HA 0.071 4.390 4.320 -0.002 0.000 0.204 232 K C 2.433 178.996 176.600 -0.062 0.000 1.048 232 K CA 1.120 57.385 56.287 -0.036 0.000 0.940 232 K CB -0.193 32.291 32.500 -0.027 0.000 0.729 232 K HN 0.247 nan 8.250 nan 0.000 0.451 233 A N -0.022 122.762 122.820 -0.061 0.000 2.178 233 A HA 0.206 4.525 4.320 -0.002 0.000 0.211 233 A C 1.208 178.555 177.584 -0.394 0.000 1.157 233 A CA 0.728 52.691 52.037 -0.124 0.000 0.780 233 A CB -0.159 18.863 19.000 0.038 0.000 0.828 233 A HN 0.481 nan 8.150 nan 0.000 0.476 234 G N -2.001 106.621 108.800 -0.296 0.000 2.149 234 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.235 234 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.235 234 G C 0.080 174.709 174.900 -0.451 0.000 1.018 234 G CA 0.503 45.382 45.100 -0.368 0.000 0.728 234 G HN 0.624 nan 8.290 nan 0.000 0.508 235 Y N -0.460 119.842 120.300 0.003 0.000 2.716 235 Y HA 0.234 4.783 4.550 -0.002 0.000 0.260 235 Y C 2.279 178.186 175.900 0.011 0.000 1.141 235 Y CA 0.238 58.340 58.100 0.004 0.000 1.168 235 Y CB 0.691 39.149 38.460 -0.003 0.000 1.189 235 Y HN 0.226 nan 8.280 nan 0.000 0.549 236 T N 0.098 114.720 114.554 0.114 0.000 2.803 236 T HA -0.194 4.155 4.350 -0.002 0.000 0.269 236 T C 1.523 176.275 174.700 0.087 0.000 1.052 236 T CA 2.017 64.170 62.100 0.088 0.000 1.136 236 T CB -0.180 68.719 68.868 0.053 0.000 0.864 236 T HN 0.581 nan 8.240 nan 0.000 0.467 237 D N 0.560 121.015 120.400 0.091 0.000 2.355 237 D HA -0.005 4.634 4.640 -0.002 0.000 0.218 237 D C 1.468 177.817 176.300 0.083 0.000 1.004 237 D CA 0.539 54.586 54.000 0.078 0.000 0.880 237 D CB -0.034 40.807 40.800 0.069 0.000 0.911 237 D HN 0.299 nan 8.370 nan 0.000 0.528 238 K N -0.151 120.311 120.400 0.104 0.000 2.412 238 K HA 0.204 4.523 4.320 -0.002 0.000 0.202 238 K C -0.163 176.453 176.600 0.026 0.000 1.102 238 K CA -0.017 56.309 56.287 0.064 0.000 1.027 238 K CB 2.137 34.669 32.500 0.054 0.000 0.931 238 K HN -0.062 nan 8.250 nan 0.000 0.557 239 V N 2.753 122.696 119.914 0.049 0.000 2.459 239 V HA 0.305 4.424 4.120 -0.002 0.000 0.295 239 V C -0.068 176.041 176.094 0.025 0.000 1.029 239 V CA -0.950 61.365 62.300 0.024 0.000 0.874 239 V CB 1.509 33.366 31.823 0.056 0.000 0.985 239 V HN -0.042 nan 8.190 nan 0.000 0.438 240 V N 3.026 122.931 119.914 -0.015 0.000 3.103 240 V HA 0.713 4.831 4.120 -0.002 0.000 0.318 240 V C -0.408 175.686 176.094 -0.001 0.000 1.114 240 V CA -0.941 61.359 62.300 0.000 0.000 1.020 240 V CB 2.159 33.969 31.823 -0.020 0.000 1.085 240 V HN 0.640 nan 8.190 nan 0.000 0.446 241 I N 0.810 121.396 120.570 0.026 0.000 2.648 241 I HA 0.817 4.986 4.170 -0.002 0.000 0.304 241 I C 0.592 176.714 176.117 0.007 0.000 1.009 241 I CA -0.353 60.962 61.300 0.025 0.000 1.114 241 I CB 1.981 40.007 38.000 0.043 0.000 1.293 241 I HN 0.975 nan 8.210 nan 0.000 0.449 242 G N 4.818 113.612 108.800 -0.009 0.000 2.605 242 G HA2 0.840 4.799 3.960 -0.002 0.000 0.296 242 G HA3 0.840 4.799 3.960 -0.002 0.000 0.296 242 G C -1.217 173.635 174.900 -0.081 0.000 1.304 242 G CA -0.649 44.432 45.100 -0.031 0.000 0.941 242 G HN 0.436 nan 8.290 nan 0.000 0.475 243 M N 0.643 120.167 119.600 -0.128 0.000 2.531 243 M HA 0.371 4.849 4.480 -0.002 0.000 0.286 243 M C -1.994 174.182 176.300 -0.206 0.000 1.232 243 M CA -0.818 54.341 55.300 -0.235 0.000 0.877 243 M CB 3.131 35.540 32.600 -0.318 0.000 1.726 243 M HN 0.484 nan 8.290 nan 0.000 0.463 244 D N 1.400 121.670 120.400 -0.218 0.000 2.440 244 D HA 0.389 5.028 4.640 -0.002 0.000 0.252 244 D C 0.058 176.248 176.300 -0.185 0.000 1.180 244 D CA -0.386 53.519 54.000 -0.158 0.000 0.894 244 D CB 1.731 42.491 40.800 -0.066 0.000 1.111 244 D HN 0.347 nan 8.370 nan 0.000 0.544 245 V N 3.134 122.921 119.914 -0.211 0.000 2.488 245 V HA 0.050 4.169 4.120 -0.002 0.000 0.246 245 V C 1.552 177.614 176.094 -0.053 0.000 1.046 245 V CA 0.952 63.183 62.300 -0.114 0.000 1.053 245 V CB -1.103 30.615 31.823 -0.175 0.000 0.679 245 V HN 0.910 nan 8.190 nan 0.000 0.458 246 A N 0.009 122.736 122.820 -0.156 0.000 2.667 246 A HA -0.188 4.131 4.320 -0.002 0.000 0.298 246 A C 1.611 178.979 177.584 -0.361 0.000 1.483 246 A CA 0.983 52.920 52.037 -0.167 0.000 0.738 246 A CB -1.664 17.272 19.000 -0.105 0.000 1.067 246 A HN 1.087 nan 8.150 nan 0.000 0.451 247 A N -0.002 122.499 122.820 -0.532 0.000 1.940 247 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 247 A C 2.401 179.567 177.584 -0.696 0.000 1.176 247 A CA 2.351 53.783 52.037 -1.009 0.000 0.631 247 A CB -0.795 17.793 19.000 -0.687 0.000 0.814 247 A HN 1.545 nan 8.150 nan 0.000 0.446 248 S N -0.016 115.492 115.700 -0.321 0.000 2.420 248 S HA -0.164 4.305 4.470 -0.002 0.000 0.237 248 S C 1.704 176.193 174.600 -0.186 0.000 1.023 248 S CA 1.364 59.460 58.200 -0.173 0.000 0.991 248 S CB -0.285 62.853 63.200 -0.103 0.000 0.792 248 S HN 0.617 nan 8.310 nan 0.000 0.488 249 E N 0.759 120.775 120.200 -0.308 0.000 2.204 249 E HA -0.071 4.278 4.350 -0.002 0.000 0.194 249 E C 0.972 177.308 176.600 -0.440 0.000 0.989 249 E CA 0.749 56.971 56.400 -0.296 0.000 0.824 249 E CB -0.116 29.427 29.700 -0.263 0.000 0.756 249 E HN 0.867 nan 8.360 nan 0.000 0.477 250 F N -2.033 117.658 119.950 -0.431 0.000 2.764 250 F HA 0.345 4.871 4.527 -0.002 0.000 0.310 250 F C 0.049 175.772 175.800 -0.129 0.000 1.124 250 F CA -1.294 56.438 58.000 -0.447 0.000 1.252 250 F CB -0.430 38.209 39.000 -0.602 0.000 1.010 250 F HN -0.291 nan 8.300 nan 0.000 0.518 251 F N 4.129 123.934 119.950 -0.241 0.000 2.467 251 F HA 0.536 5.061 4.527 -0.002 0.000 0.362 251 F C 0.018 175.648 175.800 -0.283 0.000 1.090 251 F CA -0.729 57.066 58.000 -0.341 0.000 1.202 251 F CB 0.545 39.394 39.000 -0.253 0.000 1.113 251 F HN -0.021 nan 8.300 nan 0.000 0.541 252 R N 4.645 124.580 120.500 -0.941 0.000 2.407 252 R HA 0.193 4.532 4.340 -0.002 0.000 0.298 252 R C -0.131 175.707 176.300 -0.770 0.000 1.166 252 R CA -0.397 55.287 56.100 -0.693 0.000 1.006 252 R CB 0.710 30.649 30.300 -0.602 0.000 1.145 252 R HN 0.822 nan 8.270 nan 0.000 0.538 253 S N 1.125 116.357 115.700 -0.781 0.000 3.427 253 S HA -0.252 4.217 4.470 -0.002 0.000 0.373 253 S C 1.161 175.470 174.600 -0.486 0.000 0.973 253 S CA 1.385 59.289 58.200 -0.493 0.000 1.218 253 S CB -1.050 62.040 63.200 -0.184 0.000 0.912 253 S HN 1.068 nan 8.310 nan 0.000 0.483 254 G N -0.715 107.529 108.800 -0.927 0.000 2.278 254 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.210 254 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.210 254 G C -0.035 174.673 174.900 -0.319 0.000 1.000 254 G CA 0.270 45.193 45.100 -0.295 0.000 0.635 254 G HN 0.637 nan 8.290 nan 0.000 0.495 255 K N -0.873 119.212 120.400 -0.525 0.000 2.354 255 K HA 0.742 5.060 4.320 -0.002 0.000 0.238 255 K C -1.239 174.956 176.600 -0.676 0.000 1.068 255 K CA -0.907 55.181 56.287 -0.331 0.000 0.925 255 K CB 1.310 33.813 32.500 0.004 0.000 1.286 255 K HN 0.082 nan 8.250 nan 0.000 0.500 256 Y N 0.093 120.404 120.300 0.019 0.000 2.391 256 Y HA 0.163 4.712 4.550 -0.002 0.000 0.341 256 Y C -0.765 175.131 175.900 -0.007 0.000 0.965 256 Y CA -1.006 57.161 58.100 0.113 0.000 1.067 256 Y CB 1.729 40.373 38.460 0.308 0.000 1.199 256 Y HN 0.463 nan 8.280 nan 0.000 0.450 257 D N 3.671 124.093 120.400 0.037 0.000 2.443 257 D HA 0.233 4.871 4.640 -0.002 0.000 0.221 257 D C -0.049 176.204 176.300 -0.079 0.000 1.097 257 D CA -0.097 53.844 54.000 -0.099 0.000 0.865 257 D CB 0.873 41.495 40.800 -0.297 0.000 1.034 257 D HN 0.657 nan 8.370 nan 0.000 0.511 258 L N 2.771 123.924 121.223 -0.116 0.000 2.682 258 L HA 0.149 4.488 4.340 -0.002 0.000 0.240 258 L C 0.590 177.409 176.870 -0.084 0.000 1.178 258 L CA 0.331 55.015 54.840 -0.260 0.000 0.970 258 L CB 0.070 42.029 42.059 -0.166 0.000 1.179 258 L HN 0.306 nan 8.230 nan 0.000 0.435 259 D N -1.108 119.305 120.400 0.021 0.000 2.822 259 D HA -0.019 4.620 4.640 -0.002 0.000 0.327 259 D C 1.225 177.542 176.300 0.028 0.000 1.577 259 D CA -0.392 53.611 54.000 0.005 0.000 0.785 259 D CB 0.142 40.955 40.800 0.021 0.000 1.199 259 D HN 0.166 nan 8.370 nan 0.000 0.443 260 F N 0.572 120.491 119.950 -0.052 0.000 2.373 260 F HA 0.124 4.650 4.527 -0.002 0.000 0.300 260 F C 1.247 177.066 175.800 0.033 0.000 1.080 260 F CA 0.754 58.760 58.000 0.011 0.000 1.417 260 F CB -0.342 38.692 39.000 0.056 0.000 1.070 260 F HN -0.110 nan 8.300 nan 0.000 0.546 261 K N 0.367 120.356 120.400 -0.685 0.000 2.417 261 K HA 0.207 4.525 4.320 -0.002 0.000 0.196 261 K C 0.095 176.571 176.600 -0.206 0.000 1.023 261 K CA -0.032 55.950 56.287 -0.510 0.000 1.122 261 K CB 0.147 32.277 32.500 -0.617 0.000 0.850 261 K HN 0.161 nan 8.250 nan 0.000 0.521 262 S N 1.253 116.882 115.700 -0.119 0.000 2.621 262 S HA 0.376 4.845 4.470 -0.002 0.000 0.302 262 S C -2.611 171.992 174.600 0.006 0.000 1.093 262 S CA -1.408 56.765 58.200 -0.045 0.000 1.017 262 S CB 1.534 64.718 63.200 -0.027 0.000 1.077 262 S HN -0.098 nan 8.310 nan 0.000 0.517 263 P HA 0.013 nan 4.420 nan 0.000 0.258 263 P C -0.384 176.951 177.300 0.059 0.000 1.172 263 P CA 0.153 63.273 63.100 0.033 0.000 0.762 263 P CB 0.019 31.732 31.700 0.022 0.000 0.764 264 D N 2.819 123.270 120.400 0.085 0.000 2.567 264 D HA -0.017 4.622 4.640 -0.002 0.000 0.228 264 D C -0.145 176.211 176.300 0.093 0.000 1.185 264 D CA 1.365 55.443 54.000 0.130 0.000 0.874 264 D CB 0.246 41.125 40.800 0.132 0.000 1.219 264 D HN 0.278 nan 8.370 nan 0.000 0.494 265 D N 1.806 122.272 120.400 0.110 0.000 2.227 265 D HA 0.101 4.740 4.640 -0.002 0.000 0.176 265 D C -2.461 173.716 176.300 -0.205 0.000 1.228 265 D CA -0.926 53.063 54.000 -0.017 0.000 1.043 265 D CB 0.889 41.697 40.800 0.012 0.000 1.758 265 D HN 0.056 nan 8.370 nan 0.000 0.544 266 P HA -0.134 nan 4.420 nan 0.000 0.222 266 P C 1.391 178.236 177.300 -0.758 0.000 1.142 266 P CA 1.278 63.581 63.100 -1.328 0.000 0.788 266 P CB 0.246 31.495 31.700 -0.752 0.000 0.767 267 S N 0.562 116.066 115.700 -0.326 0.000 2.402 267 S HA -0.184 4.284 4.470 -0.002 0.000 0.229 267 S C 1.911 176.482 174.600 -0.048 0.000 1.021 267 S CA 0.682 58.793 58.200 -0.148 0.000 0.974 267 S CB -0.929 62.222 63.200 -0.083 0.000 0.800 267 S HN 0.291 nan 8.310 nan 0.000 0.484 268 R N -0.566 119.945 120.500 0.019 0.000 2.240 268 R HA 0.088 4.427 4.340 -0.002 0.000 0.203 268 R C -0.096 176.352 176.300 0.246 0.000 1.011 268 R CA -0.079 56.095 56.100 0.124 0.000 1.007 268 R CB -0.643 29.739 30.300 0.137 0.000 0.911 268 R HN 0.340 nan 8.270 nan 0.000 0.468 269 Y N 2.580 122.897 120.300 0.029 0.000 2.757 269 Y HA 0.072 4.621 4.550 -0.002 0.000 0.344 269 Y C 1.142 177.071 175.900 0.049 0.000 1.263 269 Y CA -1.267 56.859 58.100 0.042 0.000 1.493 269 Y CB 0.114 38.579 38.460 0.009 0.000 1.342 269 Y HN 0.113 nan 8.280 nan 0.000 0.627 270 I N -1.174 119.542 120.570 0.244 0.000 3.042 270 I HA 0.711 4.880 4.170 -0.002 0.000 0.310 270 I C -0.220 176.021 176.117 0.207 0.000 1.117 270 I CA -1.209 60.195 61.300 0.173 0.000 1.003 270 I CB 2.311 40.381 38.000 0.117 0.000 1.228 270 I HN 0.473 nan 8.210 nan 0.000 0.443 271 S N 2.300 118.094 115.700 0.157 0.000 2.632 271 S HA 0.467 4.936 4.470 -0.002 0.000 0.267 271 S C -1.627 173.107 174.600 0.224 0.000 1.276 271 S CA -0.994 57.309 58.200 0.171 0.000 0.998 271 S CB 0.869 64.128 63.200 0.099 0.000 0.953 271 S HN 0.694 nan 8.310 nan 0.000 0.547 272 P HA -0.104 nan 4.420 nan 0.000 0.218 272 P C 0.601 177.926 177.300 0.041 0.000 1.149 272 P CA 1.200 64.408 63.100 0.180 0.000 0.817 272 P CB -0.078 31.654 31.700 0.053 0.000 0.785 273 D N 0.231 120.648 120.400 0.029 0.000 2.097 273 D HA -0.156 4.482 4.640 -0.002 0.000 0.195 273 D C 2.247 178.551 176.300 0.007 0.000 0.989 273 D CA 1.192 55.203 54.000 0.019 0.000 0.827 273 D CB -0.550 40.264 40.800 0.024 0.000 0.966 273 D HN 0.306 nan 8.370 nan 0.000 0.456 274 Q N -0.347 119.456 119.800 0.004 0.000 2.224 274 Q HA -0.097 4.242 4.340 -0.002 0.000 0.203 274 Q C 2.036 177.953 176.000 -0.137 0.000 0.970 274 Q CA 0.369 56.150 55.803 -0.038 0.000 0.865 274 Q CB 0.043 28.777 28.738 -0.007 0.000 0.922 274 Q HN 0.158 nan 8.270 nan 0.000 0.445 275 L N 0.445 121.573 121.223 -0.157 0.000 2.044 275 L HA -0.037 4.302 4.340 -0.002 0.000 0.205 275 L C 2.148 178.585 176.870 -0.721 0.000 1.075 275 L CA 1.912 56.476 54.840 -0.460 0.000 0.747 275 L CB -0.925 40.909 42.059 -0.375 0.000 0.903 275 L HN 0.111 nan 8.230 nan 0.000 0.435 276 A N -0.738 121.941 122.820 -0.234 0.000 1.908 276 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 276 A C 1.962 179.578 177.584 0.054 0.000 1.181 276 A CA 1.989 54.035 52.037 0.015 0.000 0.627 276 A CB -0.812 18.387 19.000 0.333 0.000 0.818 276 A HN 0.526 nan 8.150 nan 0.000 0.445 277 D N -0.602 119.778 120.400 -0.032 0.000 2.178 277 D HA -0.095 4.543 4.640 -0.002 0.000 0.202 277 D C 1.794 178.011 176.300 -0.138 0.000 0.974 277 D CA 1.048 55.032 54.000 -0.027 0.000 0.841 277 D CB -0.316 40.467 40.800 -0.028 0.000 0.953 277 D HN 0.385 nan 8.370 nan 0.000 0.478 278 L N 0.114 121.144 121.223 -0.322 0.000 2.056 278 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 278 L C 1.958 178.425 176.870 -0.671 0.000 1.078 278 L CA 1.552 56.068 54.840 -0.541 0.000 0.749 278 L CB -0.687 40.984 42.059 -0.646 0.000 0.901 278 L HN -0.064 nan 8.230 nan 0.000 0.433 279 Y N 0.573 120.648 120.300 -0.376 0.000 2.089 279 Y HA -0.217 4.332 4.550 -0.002 0.000 0.282 279 Y C 2.546 178.471 175.900 0.043 0.000 1.139 279 Y CA 1.513 59.509 58.100 -0.173 0.000 1.123 279 Y CB -1.077 37.345 38.460 -0.063 0.000 0.980 279 Y HN 0.182 nan 8.280 nan 0.000 0.493 280 K N 0.124 120.695 120.400 0.285 0.000 2.218 280 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 280 K C 2.224 178.901 176.600 0.129 0.000 1.046 280 K CA 1.682 58.086 56.287 0.195 0.000 0.933 280 K CB -0.338 32.254 32.500 0.152 0.000 0.728 280 K HN 0.414 nan 8.250 nan 0.000 0.454 281 S N 0.224 115.961 115.700 0.061 0.000 2.414 281 S HA -0.047 4.422 4.470 -0.002 0.000 0.227 281 S C 1.906 176.674 174.600 0.280 0.000 1.022 281 S CA 0.447 58.700 58.200 0.088 0.000 0.958 281 S CB -0.556 62.648 63.200 0.007 0.000 0.797 281 S HN 0.267 nan 8.310 nan 0.000 0.493 282 F N 1.571 121.655 119.950 0.223 0.000 2.146 282 F HA 0.074 4.599 4.527 -0.002 0.000 0.298 282 F C 2.328 178.293 175.800 0.276 0.000 1.096 282 F CA 0.725 58.925 58.000 0.334 0.000 1.275 282 F CB -0.283 38.891 39.000 0.290 0.000 1.008 282 F HN 0.188 nan 8.300 nan 0.000 0.480 283 I N 0.328 121.131 120.570 0.388 0.000 2.454 283 I HA -0.301 3.868 4.170 -0.002 0.000 0.254 283 I C 2.431 178.640 176.117 0.154 0.000 1.156 283 I CA 1.328 62.769 61.300 0.235 0.000 1.433 283 I CB -0.399 37.699 38.000 0.164 0.000 1.082 283 I HN 0.128 nan 8.210 nan 0.000 0.432 284 K N 0.763 121.242 120.400 0.132 0.000 2.098 284 K HA -0.126 4.193 4.320 -0.002 0.000 0.203 284 K C 1.174 177.772 176.600 -0.003 0.000 1.051 284 K CA 1.316 57.638 56.287 0.058 0.000 0.957 284 K CB 0.182 32.709 32.500 0.045 0.000 0.738 284 K HN 0.178 nan 8.250 nan 0.000 0.447 285 D N -0.795 119.574 120.400 -0.052 0.000 2.348 285 D HA 0.033 4.671 4.640 -0.002 0.000 0.211 285 D C -0.347 175.577 176.300 -0.626 0.000 0.998 285 D CA 0.634 54.423 54.000 -0.351 0.000 0.873 285 D CB 0.246 40.748 40.800 -0.496 0.000 0.925 285 D HN 0.110 nan 8.370 nan 0.000 0.524 286 Y N -0.804 119.557 120.300 0.101 0.000 2.581 286 Y HA 0.315 4.864 4.550 -0.002 0.000 0.345 286 Y C -1.968 173.973 175.900 0.068 0.000 1.036 286 Y CA -2.523 55.620 58.100 0.071 0.000 1.042 286 Y CB 1.495 39.985 38.460 0.050 0.000 1.289 286 Y HN -0.297 nan 8.280 nan 0.000 0.471 287 P HA 0.034 nan 4.420 nan 0.000 0.261 287 P C -0.435 176.941 177.300 0.126 0.000 1.650 287 P CA 0.352 63.535 63.100 0.138 0.000 0.846 287 P CB -0.404 31.362 31.700 0.109 0.000 1.758 288 V N 1.773 121.780 119.914 0.156 0.000 2.479 288 V HA -0.015 4.104 4.120 -0.002 0.000 0.281 288 V C 1.883 178.035 176.094 0.097 0.000 1.031 288 V CA 0.370 62.740 62.300 0.118 0.000 1.038 288 V CB 1.276 33.191 31.823 0.153 0.000 0.981 288 V HN 0.171 nan 8.190 nan 0.000 0.478 289 V N 1.580 121.541 119.914 0.078 0.000 3.604 289 V HA 0.458 4.577 4.120 -0.002 0.000 0.277 289 V C 0.507 176.650 176.094 0.082 0.000 1.399 289 V CA 0.391 62.749 62.300 0.096 0.000 1.034 289 V CB 0.720 32.638 31.823 0.159 0.000 0.824 289 V HN 0.670 nan 8.190 nan 0.000 0.439 290 S N -0.018 115.711 115.700 0.047 0.000 2.546 290 S HA 0.797 5.266 4.470 -0.002 0.000 0.272 290 S C -1.306 173.265 174.600 -0.048 0.000 1.140 290 S CA -0.488 57.721 58.200 0.016 0.000 0.920 290 S CB 1.743 64.974 63.200 0.052 0.000 1.083 290 S HN 0.340 nan 8.310 nan 0.000 0.476 291 I N 3.322 123.837 120.570 -0.093 0.000 2.478 291 I HA 0.398 4.567 4.170 -0.002 0.000 0.287 291 I C -0.293 175.684 176.117 -0.233 0.000 1.042 291 I CA -0.481 60.689 61.300 -0.216 0.000 1.067 291 I CB 1.970 39.767 38.000 -0.339 0.000 1.233 291 I HN 0.631 nan 8.210 nan 0.000 0.431 292 E N 5.690 125.754 120.200 -0.226 0.000 2.231 292 E HA 0.151 4.500 4.350 -0.002 0.000 0.277 292 E C -0.758 175.697 176.600 -0.242 0.000 0.999 292 E CA -0.459 55.849 56.400 -0.152 0.000 0.827 292 E CB 0.925 30.582 29.700 -0.073 0.000 1.101 292 E HN 0.482 nan 8.360 nan 0.000 0.393 293 D N 4.201 124.532 120.400 -0.116 0.000 2.755 293 D HA -0.151 4.487 4.640 -0.002 0.000 0.227 293 D C -1.792 174.135 176.300 -0.623 0.000 1.211 293 D CA 0.448 54.351 54.000 -0.161 0.000 0.663 293 D CB -0.338 40.447 40.800 -0.026 0.000 0.983 293 D HN 0.458 nan 8.370 nan 0.000 0.407 294 P HA -0.096 nan 4.420 nan 0.000 0.226 294 P C 0.189 176.459 177.300 -1.716 0.000 1.153 294 P CA 0.910 63.094 63.100 -1.527 0.000 0.777 294 P CB 0.273 30.742 31.700 -2.052 0.000 0.794 295 F N -1.005 118.395 119.950 -0.918 0.000 2.726 295 F HA 0.361 4.887 4.527 -0.002 0.000 0.324 295 F C 0.402 176.091 175.800 -0.185 0.000 1.140 295 F CA -1.558 56.050 58.000 -0.653 0.000 0.964 295 F CB -0.247 38.343 39.000 -0.683 0.000 1.399 295 F HN -0.360 nan 8.300 nan 0.000 0.491 296 D N 0.670 121.185 120.400 0.192 0.000 2.400 296 D HA 0.044 4.683 4.640 -0.002 0.000 0.238 296 D C 1.174 177.490 176.300 0.026 0.000 1.157 296 D CA 0.200 54.151 54.000 -0.081 0.000 0.889 296 D CB 0.840 41.140 40.800 -0.834 0.000 1.199 296 D HN 0.611 nan 8.370 nan 0.000 0.436 297 Q N 1.488 121.233 119.800 -0.092 0.000 2.308 297 Q HA -0.202 4.136 4.340 -0.002 0.000 0.209 297 Q C -0.101 175.675 176.000 -0.373 0.000 0.985 297 Q CA 1.325 57.027 55.803 -0.169 0.000 0.881 297 Q CB 0.121 28.853 28.738 -0.011 0.000 0.917 297 Q HN 0.524 nan 8.270 nan 0.000 0.443 298 D N 0.364 120.604 120.400 -0.267 0.000 2.563 298 D HA 0.036 4.675 4.640 -0.002 0.000 0.237 298 D C -0.544 175.715 176.300 -0.069 0.000 1.282 298 D CA -0.037 53.842 54.000 -0.201 0.000 0.816 298 D CB 0.356 41.225 40.800 0.115 0.000 1.066 298 D HN 0.148 nan 8.370 nan 0.000 0.501 299 D N -0.068 120.267 120.400 -0.108 0.000 3.085 299 D HA -0.001 4.637 4.640 -0.002 0.000 0.243 299 D C 1.037 177.472 176.300 0.226 0.000 1.232 299 D CA -0.508 53.534 54.000 0.071 0.000 0.913 299 D CB -0.396 40.448 40.800 0.074 0.000 1.108 299 D HN 0.101 nan 8.370 nan 0.000 0.468 300 W N 0.964 122.332 121.300 0.113 0.000 2.313 300 W HA -0.146 4.513 4.660 -0.002 0.000 0.293 300 W C 2.439 179.040 176.519 0.137 0.000 1.216 300 W CA 1.270 58.670 57.345 0.092 0.000 1.223 300 W CB -0.449 29.005 29.460 -0.010 0.000 1.138 300 W HN 0.323 nan 8.180 nan 0.000 0.535 301 G N -0.058 108.921 108.800 0.298 0.000 2.433 301 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 301 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 301 G C 1.683 176.634 174.900 0.084 0.000 1.186 301 G CA 1.615 46.816 45.100 0.170 0.000 0.779 301 G HN 0.330 nan 8.290 nan 0.000 0.543 302 A N 0.019 122.798 122.820 -0.068 0.000 1.940 302 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 302 A C 2.165 179.572 177.584 -0.295 0.000 1.176 302 A CA 1.573 53.328 52.037 -0.469 0.000 0.631 302 A CB -0.665 17.639 19.000 -1.160 0.000 0.814 302 A HN 0.508 nan 8.150 nan 0.000 0.446 303 W N -0.332 120.923 121.300 -0.076 0.000 2.332 303 W HA -0.192 4.467 4.660 -0.002 0.000 0.321 303 W C 2.685 179.314 176.519 0.183 0.000 1.219 303 W CA 1.786 59.241 57.345 0.183 0.000 1.277 303 W CB -0.689 28.820 29.460 0.081 0.000 1.161 303 W HN 0.485 nan 8.180 nan 0.000 0.476 304 Q N 0.911 120.950 119.800 0.399 0.000 2.077 304 Q HA -0.326 4.013 4.340 -0.002 0.000 0.206 304 Q C 2.266 178.384 176.000 0.197 0.000 0.989 304 Q CA 2.388 58.353 55.803 0.270 0.000 0.853 304 Q CB -0.374 28.498 28.738 0.223 0.000 0.907 304 Q HN 0.289 nan 8.270 nan 0.000 0.418 305 K N -0.707 119.792 120.400 0.166 0.000 2.025 305 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 305 K C 1.945 178.652 176.600 0.178 0.000 1.049 305 K CA 1.305 57.669 56.287 0.128 0.000 0.933 305 K CB -0.307 32.240 32.500 0.078 0.000 0.714 305 K HN 0.213 nan 8.250 nan 0.000 0.438 306 F N 1.693 121.697 119.950 0.090 0.000 2.146 306 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 306 F C 2.062 177.918 175.800 0.093 0.000 1.096 306 F CA 1.732 59.817 58.000 0.141 0.000 1.275 306 F CB -0.572 38.630 39.000 0.336 0.000 1.008 306 F HN -0.011 nan 8.300 nan 0.000 0.480 307 T N 0.301 114.942 114.554 0.146 0.000 2.788 307 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 307 T C 2.060 176.719 174.700 -0.068 0.000 1.044 307 T CA 1.344 63.445 62.100 0.001 0.000 1.139 307 T CB -0.669 68.270 68.868 0.119 0.000 0.867 307 T HN 0.336 nan 8.240 nan 0.000 0.454 308 A N 1.041 123.856 122.820 -0.008 0.000 2.167 308 A HA 0.103 4.422 4.320 -0.002 0.000 0.214 308 A C 2.284 179.835 177.584 -0.055 0.000 1.151 308 A CA 1.380 53.408 52.037 -0.016 0.000 0.735 308 A CB -0.255 18.761 19.000 0.026 0.000 0.802 308 A HN 0.556 nan 8.150 nan 0.000 0.467 309 S N -2.451 113.185 115.700 -0.106 0.000 2.604 309 S HA 0.466 4.935 4.470 -0.002 0.000 0.235 309 S C 1.702 176.171 174.600 -0.218 0.000 1.043 309 S CA 0.704 58.834 58.200 -0.116 0.000 0.997 309 S CB -0.015 63.155 63.200 -0.050 0.000 0.956 309 S HN 0.612 nan 8.310 nan 0.000 0.535 310 A N 1.872 124.431 122.820 -0.436 0.000 1.929 310 A HA 0.511 4.830 4.320 -0.002 0.000 0.216 310 A C 1.983 179.398 177.584 -0.282 0.000 1.176 310 A CA 1.001 52.697 52.037 -0.569 0.000 0.628 310 A CB -1.368 16.883 19.000 -1.248 0.000 0.816 310 A HN 1.631 nan 8.150 nan 0.000 0.444 311 G N -0.869 107.803 108.800 -0.212 0.000 2.147 311 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.244 311 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.244 311 G C 0.212 175.052 174.900 -0.099 0.000 1.005 311 G CA 0.782 45.810 45.100 -0.121 0.000 0.713 311 G HN 1.555 nan 8.290 nan 0.000 0.515 312 I N -4.660 115.832 120.570 -0.130 0.000 3.466 312 I HA 0.773 4.942 4.170 -0.002 0.000 0.311 312 I C -0.100 175.966 176.117 -0.085 0.000 1.155 312 I CA -1.598 59.656 61.300 -0.077 0.000 0.959 312 I CB 1.493 39.466 38.000 -0.046 0.000 1.332 312 I HN 0.057 nan 8.210 nan 0.000 0.483 313 Q N 1.566 121.336 119.800 -0.049 0.000 2.288 313 Q HA 0.503 4.842 4.340 -0.002 0.000 0.258 313 Q C -1.670 174.294 176.000 -0.059 0.000 0.957 313 Q CA -0.495 55.270 55.803 -0.064 0.000 0.919 313 Q CB 1.369 30.092 28.738 -0.025 0.000 1.185 313 Q HN 0.585 nan 8.270 nan 0.000 0.408 314 V N 5.294 125.161 119.914 -0.079 0.000 2.378 314 V HA 0.313 4.431 4.120 -0.002 0.000 0.288 314 V C -0.501 175.573 176.094 -0.033 0.000 1.016 314 V CA -0.801 61.480 62.300 -0.032 0.000 0.840 314 V CB 1.644 33.492 31.823 0.042 0.000 0.994 314 V HN 0.629 nan 8.190 nan 0.000 0.431 315 V N 3.838 123.752 119.914 -0.001 0.000 2.407 315 V HA 0.633 4.752 4.120 -0.002 0.000 0.278 315 V C 0.924 177.113 176.094 0.158 0.000 1.037 315 V CA -0.350 61.962 62.300 0.020 0.000 0.900 315 V CB 1.521 33.347 31.823 0.005 0.000 0.983 315 V HN 0.918 nan 8.190 nan 0.000 0.459 316 G N 2.075 110.903 108.800 0.047 0.000 2.353 316 G HA2 0.452 4.411 3.960 -0.002 0.000 0.284 316 G HA3 0.452 4.411 3.960 -0.002 0.000 0.284 316 G C -0.130 174.773 174.900 0.005 0.000 1.172 316 G CA -0.009 45.065 45.100 -0.043 0.000 0.854 316 G HN 0.777 nan 8.290 nan 0.000 0.485 317 D N 0.351 120.759 120.400 0.014 0.000 3.045 317 D HA -0.013 4.626 4.640 -0.002 0.000 0.196 317 D C 1.314 177.610 176.300 -0.006 0.000 1.520 317 D CA 0.046 54.060 54.000 0.023 0.000 1.466 317 D CB 0.089 40.917 40.800 0.046 0.000 1.152 317 D HN 0.172 nan 8.370 nan 0.000 0.254 318 D N 0.344 120.745 120.400 0.002 0.000 2.310 318 D HA -0.053 4.585 4.640 -0.002 0.000 0.212 318 D C 2.011 178.263 176.300 -0.080 0.000 0.965 318 D CA 0.230 54.229 54.000 -0.003 0.000 0.879 318 D CB 0.117 40.923 40.800 0.009 0.000 0.921 318 D HN 0.191 nan 8.370 nan 0.000 0.510 319 L N 0.711 121.796 121.223 -0.231 0.000 2.027 319 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 319 L C 2.114 178.726 176.870 -0.430 0.000 1.074 319 L CA 1.951 56.438 54.840 -0.589 0.000 0.745 319 L CB -0.656 40.659 42.059 -1.241 0.000 0.898 319 L HN 0.060 nan 8.230 nan 0.000 0.433 320 T N -3.943 110.472 114.554 -0.232 0.000 2.990 320 T HA 0.120 4.469 4.350 -0.002 0.000 0.249 320 T C 1.006 175.697 174.700 -0.015 0.000 1.039 320 T CA 0.423 62.474 62.100 -0.082 0.000 1.036 320 T CB -0.579 68.304 68.868 0.025 0.000 0.994 320 T HN 0.668 nan 8.240 nan 0.000 0.489 321 V N 0.518 120.432 119.914 0.001 0.000 5.043 321 V HA -0.285 3.834 4.120 -0.002 0.000 0.267 321 V C 0.480 176.597 176.094 0.038 0.000 0.597 321 V CA 0.910 63.233 62.300 0.038 0.000 0.703 321 V CB -3.545 28.325 31.823 0.079 0.000 0.558 321 V HN 0.740 nan 8.190 nan 0.000 1.038 322 T N -1.384 113.193 114.554 0.038 0.000 3.935 322 T HA -0.280 4.069 4.350 -0.002 0.000 0.346 322 T C 0.288 175.002 174.700 0.022 0.000 0.758 322 T CA 1.603 63.725 62.100 0.038 0.000 1.874 322 T CB -1.577 67.315 68.868 0.040 0.000 1.875 322 T HN 1.313 nan 8.240 nan 0.000 0.802 323 N N 0.913 119.624 118.700 0.017 0.000 2.469 323 N HA 0.289 5.028 4.740 -0.002 0.000 0.253 323 N C -1.870 173.631 175.510 -0.015 0.000 0.970 323 N CA -2.329 50.725 53.050 0.006 0.000 0.940 323 N CB 1.998 40.495 38.487 0.017 0.000 1.128 323 N HN -0.060 nan 8.380 nan 0.000 0.503 324 P HA -0.128 nan 4.420 nan 0.000 0.220 324 P C 0.604 177.866 177.300 -0.063 0.000 1.144 324 P CA 1.423 64.487 63.100 -0.060 0.000 0.800 324 P CB 0.465 32.132 31.700 -0.056 0.000 0.772 325 K N -0.955 119.419 120.400 -0.044 0.000 2.076 325 K HA 0.028 4.347 4.320 -0.002 0.000 0.204 325 K C 2.171 178.745 176.600 -0.044 0.000 1.051 325 K CA 0.772 57.030 56.287 -0.049 0.000 0.949 325 K CB -0.090 32.387 32.500 -0.039 0.000 0.726 325 K HN 0.034 nan 8.250 nan 0.000 0.443 326 R N 0.892 121.382 120.500 -0.018 0.000 2.090 326 R HA 0.018 4.357 4.340 -0.002 0.000 0.228 326 R C 2.298 178.649 176.300 0.086 0.000 1.110 326 R CA 0.955 57.078 56.100 0.038 0.000 0.973 326 R CB -0.515 29.792 30.300 0.011 0.000 0.869 326 R HN 0.232 nan 8.270 nan 0.000 0.440 327 I N 1.125 121.703 120.570 0.013 0.000 2.127 327 I HA -0.276 3.893 4.170 -0.002 0.000 0.241 327 I C 2.661 178.708 176.117 -0.116 0.000 1.075 327 I CA 1.452 62.725 61.300 -0.045 0.000 1.334 327 I CB -0.605 37.300 38.000 -0.159 0.000 1.040 327 I HN 0.093 nan 8.210 nan 0.000 0.405 328 A N 0.810 123.553 122.820 -0.128 0.000 1.917 328 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 328 A C 2.406 179.938 177.584 -0.087 0.000 1.182 328 A CA 2.347 54.303 52.037 -0.134 0.000 0.633 328 A CB -0.666 18.266 19.000 -0.114 0.000 0.819 328 A HN 0.431 nan 8.150 nan 0.000 0.448 329 K N -0.519 119.840 120.400 -0.068 0.000 2.097 329 K HA -0.018 4.301 4.320 -0.002 0.000 0.205 329 K C 2.094 178.707 176.600 0.021 0.000 1.050 329 K CA 1.127 57.337 56.287 -0.128 0.000 0.938 329 K CB -0.313 31.990 32.500 -0.328 0.000 0.718 329 K HN 0.369 nan 8.250 nan 0.000 0.442 330 A N 1.007 123.981 122.820 0.256 0.000 1.969 330 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 330 A C 2.201 180.078 177.584 0.489 0.000 1.169 330 A CA 1.590 53.927 52.037 0.501 0.000 0.635 330 A CB -0.682 18.679 19.000 0.602 0.000 0.810 330 A HN 0.302 nan 8.150 nan 0.000 0.445 331 V N -1.410 118.663 119.914 0.265 0.000 2.379 331 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 331 V C 1.844 178.031 176.094 0.155 0.000 1.044 331 V CA 2.130 64.554 62.300 0.207 0.000 1.036 331 V CB -1.110 30.588 31.823 -0.208 0.000 0.664 331 V HN 0.457 nan 8.190 nan 0.000 0.453 332 N N 1.180 119.918 118.700 0.063 0.000 2.120 332 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 332 N C 1.779 177.326 175.510 0.063 0.000 1.024 332 N CA 2.049 55.117 53.050 0.031 0.000 0.852 332 N CB -0.339 38.131 38.487 -0.028 0.000 1.003 332 N HN 0.705 nan 8.380 nan 0.000 0.424 333 E N 0.766 121.022 120.200 0.094 0.000 2.479 333 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 333 E C -0.332 176.375 176.600 0.178 0.000 1.049 333 E CA -0.104 56.365 56.400 0.115 0.000 0.870 333 E CB 0.126 29.895 29.700 0.114 0.000 0.944 333 E HN 0.246 nan 8.360 nan 0.000 0.492 334 K N 0.243 120.773 120.400 0.217 0.000 3.071 334 K HA -0.210 4.109 4.320 -0.002 0.000 0.262 334 K C 0.807 177.537 176.600 0.216 0.000 0.977 334 K CA 0.319 56.741 56.287 0.224 0.000 0.721 334 K CB -1.647 30.945 32.500 0.152 0.000 1.293 334 K HN 0.057 nan 8.250 nan 0.000 0.475 335 S N -0.821 115.046 115.700 0.278 0.000 2.382 335 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 335 S C 1.268 176.032 174.600 0.273 0.000 1.027 335 S CA 1.039 59.419 58.200 0.300 0.000 0.991 335 S CB -0.465 62.893 63.200 0.264 0.000 0.823 335 S HN 0.714 nan 8.310 nan 0.000 0.469 336 C N 0.703 120.018 119.300 0.026 0.000 3.332 336 C HA 0.643 5.102 4.460 -0.002 0.000 0.329 336 C C -0.036 174.539 174.990 -0.691 0.000 1.434 336 C CA -0.871 58.047 59.018 -0.168 0.000 1.314 336 C CB 1.054 28.687 27.740 -0.180 0.000 1.664 336 C HN 0.535 nan 8.230 nan 0.000 0.457 337 N N -1.141 117.123 118.700 -0.725 0.000 2.194 337 N HA 0.343 5.082 4.740 -0.002 0.000 0.231 337 N C -0.502 174.542 175.510 -0.777 0.000 1.247 337 N CA -0.094 52.407 53.050 -0.915 0.000 0.884 337 N CB 1.045 39.313 38.487 -0.365 0.000 1.146 337 N HN 0.848 nan 8.380 nan 0.000 0.516 338 C N 1.147 120.012 119.300 -0.725 0.000 2.891 338 C HA 0.570 5.029 4.460 -0.002 0.000 0.342 338 C C -1.413 173.513 174.990 -0.106 0.000 1.126 338 C CA -0.911 57.964 59.018 -0.239 0.000 1.322 338 C CB 1.105 28.778 27.740 -0.113 0.000 1.763 338 C HN 0.417 nan 8.230 nan 0.000 0.491 339 L N 5.369 126.707 121.223 0.192 0.000 2.295 339 L HA 0.754 5.093 4.340 -0.002 0.000 0.285 339 L C -0.726 176.222 176.870 0.130 0.000 1.035 339 L CA -0.190 54.796 54.840 0.243 0.000 0.806 339 L CB 1.352 43.635 42.059 0.372 0.000 1.214 339 L HN 0.726 nan 8.230 nan 0.000 0.426 340 L N 5.367 126.648 121.223 0.097 0.000 2.265 340 L HA 0.424 4.763 4.340 -0.002 0.000 0.288 340 L C -0.842 176.077 176.870 0.082 0.000 1.058 340 L CA -0.052 54.835 54.840 0.079 0.000 0.809 340 L CB 1.081 43.181 42.059 0.068 0.000 1.179 340 L HN 0.685 nan 8.230 nan 0.000 0.429 341 L N 6.176 127.446 121.223 0.078 0.000 2.259 341 L HA 0.387 4.726 4.340 -0.002 0.000 0.288 341 L C -0.528 176.387 176.870 0.074 0.000 1.051 341 L CA 0.221 55.105 54.840 0.073 0.000 0.824 341 L CB 0.098 42.199 42.059 0.069 0.000 1.206 341 L HN 0.529 nan 8.230 nan 0.000 0.429 342 K N 3.960 124.400 120.400 0.067 0.000 2.464 342 K HA 0.219 4.538 4.320 -0.002 0.000 0.252 342 K C 1.068 177.697 176.600 0.049 0.000 1.000 342 K CA -0.342 55.983 56.287 0.064 0.000 0.951 342 K CB 1.635 34.170 32.500 0.058 0.000 1.183 342 K HN 0.551 nan 8.250 nan 0.000 0.445 343 V N 0.226 120.171 119.914 0.052 0.000 2.546 343 V HA -0.282 3.837 4.120 -0.002 0.000 0.254 343 V C 1.475 177.570 176.094 0.002 0.000 1.076 343 V CA 1.978 64.294 62.300 0.027 0.000 1.087 343 V CB -0.574 31.257 31.823 0.014 0.000 0.674 343 V HN 0.839 nan 8.190 nan 0.000 0.470 344 N N 0.026 118.728 118.700 0.003 0.000 2.336 344 N HA -0.035 4.704 4.740 -0.002 0.000 0.189 344 N C 1.563 177.076 175.510 0.006 0.000 1.113 344 N CA 0.645 53.692 53.050 -0.006 0.000 0.858 344 N CB 0.002 38.481 38.487 -0.014 0.000 0.970 344 N HN 0.698 nan 8.380 nan 0.000 0.471 345 Q N -0.373 119.438 119.800 0.017 0.000 2.389 345 Q HA 0.126 4.464 4.340 -0.002 0.000 0.204 345 Q C 1.001 177.016 176.000 0.024 0.000 0.944 345 Q CA 0.542 56.360 55.803 0.025 0.000 0.908 345 Q CB 0.358 29.118 28.738 0.035 0.000 1.002 345 Q HN 0.295 nan 8.270 nan 0.000 0.493 346 I N -1.894 118.686 120.570 0.017 0.000 3.883 346 I HA 0.228 4.397 4.170 -0.002 0.000 0.305 346 I C 1.073 177.192 176.117 0.004 0.000 1.247 346 I CA 1.176 62.483 61.300 0.013 0.000 1.350 346 I CB 0.989 38.996 38.000 0.012 0.000 1.194 346 I HN 0.174 nan 8.210 nan 0.000 0.441 347 G N 0.545 109.343 108.800 -0.004 0.000 2.179 347 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.220 347 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.220 347 G C 0.337 175.225 174.900 -0.021 0.000 0.990 347 G CA 0.331 45.424 45.100 -0.011 0.000 0.646 347 G HN 0.956 nan 8.290 nan 0.000 0.517 348 S N -1.728 113.959 115.700 -0.023 0.000 2.570 348 S HA 0.684 5.153 4.470 -0.002 0.000 0.270 348 S C 0.787 175.369 174.600 -0.029 0.000 1.149 348 S CA 0.133 58.314 58.200 -0.032 0.000 0.837 348 S CB 1.864 65.054 63.200 -0.016 0.000 1.124 348 S HN 0.823 nan 8.310 nan 0.000 0.465 349 V N 1.648 121.539 119.914 -0.038 0.000 2.307 349 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 349 V C 2.727 178.830 176.094 0.015 0.000 1.045 349 V CA 2.634 64.934 62.300 -0.001 0.000 1.024 349 V CB -1.386 30.447 31.823 0.016 0.000 0.651 349 V HN 1.032 nan 8.190 nan 0.000 0.449 350 T N -0.170 114.384 114.554 0.000 0.000 2.684 350 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 350 T C 1.783 176.479 174.700 -0.006 0.000 1.036 350 T CA 1.872 63.969 62.100 -0.005 0.000 1.148 350 T CB -0.267 68.596 68.868 -0.009 0.000 0.863 350 T HN 0.603 nan 8.240 nan 0.000 0.436 351 E N 0.644 120.841 120.200 -0.006 0.000 2.208 351 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 351 E C 2.484 179.083 176.600 -0.002 0.000 0.988 351 E CA 0.715 57.111 56.400 -0.008 0.000 0.828 351 E CB -0.017 29.679 29.700 -0.007 0.000 0.763 351 E HN 0.300 nan 8.360 nan 0.000 0.478 352 S N 0.788 116.494 115.700 0.009 0.000 2.387 352 S HA -0.040 4.429 4.470 -0.002 0.000 0.226 352 S C 1.915 176.527 174.600 0.020 0.000 1.026 352 S CA 0.593 58.807 58.200 0.023 0.000 0.972 352 S CB -0.017 63.210 63.200 0.046 0.000 0.814 352 S HN 0.213 nan 8.310 nan 0.000 0.477 353 L N 1.313 122.545 121.223 0.014 0.000 2.056 353 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 353 L C 2.651 179.513 176.870 -0.015 0.000 1.078 353 L CA 1.275 56.116 54.840 0.002 0.000 0.749 353 L CB -0.771 41.284 42.059 -0.008 0.000 0.901 353 L HN 0.400 nan 8.230 nan 0.000 0.433 354 Q N -0.080 119.708 119.800 -0.020 0.000 2.084 354 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 354 Q C 2.433 178.407 176.000 -0.044 0.000 0.978 354 Q CA 1.668 57.450 55.803 -0.034 0.000 0.844 354 Q CB -0.255 28.462 28.738 -0.034 0.000 0.898 354 Q HN 0.538 nan 8.270 nan 0.000 0.426 355 A N 0.514 123.315 122.820 -0.032 0.000 1.877 355 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 355 A C 2.341 179.901 177.584 -0.039 0.000 1.186 355 A CA 1.506 53.520 52.037 -0.038 0.000 0.620 355 A CB -1.288 17.706 19.000 -0.009 0.000 0.822 355 A HN 0.588 nan 8.150 nan 0.000 0.443 356 C N -0.372 118.920 119.300 -0.012 0.000 2.436 356 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 356 C C 2.712 177.685 174.990 -0.028 0.000 1.241 356 C CA 1.626 60.644 59.018 -0.001 0.000 1.721 356 C CB -0.957 26.790 27.740 0.012 0.000 2.043 356 C HN 0.528 nan 8.230 nan 0.000 0.472 357 K N 0.652 121.029 120.400 -0.039 0.000 2.063 357 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 357 K C 1.799 178.348 176.600 -0.085 0.000 1.048 357 K CA 1.178 57.434 56.287 -0.051 0.000 0.928 357 K CB -1.228 31.243 32.500 -0.048 0.000 0.713 357 K HN 0.531 nan 8.250 nan 0.000 0.442 358 L N 1.089 122.244 121.223 -0.113 0.000 2.017 358 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 358 L C 2.212 178.917 176.870 -0.275 0.000 1.073 358 L CA 2.084 56.816 54.840 -0.180 0.000 0.745 358 L CB -1.013 40.930 42.059 -0.192 0.000 0.894 358 L HN 0.176 nan 8.230 nan 0.000 0.432 359 A N -1.118 121.539 122.820 -0.271 0.000 1.851 359 A HA -0.288 4.031 4.320 -0.002 0.000 0.216 359 A C 2.198 179.697 177.584 -0.143 0.000 1.195 359 A CA 1.964 53.797 52.037 -0.339 0.000 0.622 359 A CB -0.747 18.250 19.000 -0.005 0.000 0.831 359 A HN 0.636 nan 8.150 nan 0.000 0.444 360 Q N -0.808 118.968 119.800 -0.040 0.000 2.112 360 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 360 Q C 2.336 178.316 176.000 -0.033 0.000 0.987 360 Q CA 1.524 57.325 55.803 -0.003 0.000 0.858 360 Q CB -0.433 28.302 28.738 -0.005 0.000 0.905 360 Q HN 0.697 nan 8.270 nan 0.000 0.420 361 A N 1.073 123.848 122.820 -0.074 0.000 2.076 361 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 361 A C 1.305 178.842 177.584 -0.078 0.000 1.160 361 A CA 1.140 53.133 52.037 -0.073 0.000 0.653 361 A CB -0.131 18.816 19.000 -0.088 0.000 0.801 361 A HN 0.303 nan 8.150 nan 0.000 0.455 362 N N -0.981 117.647 118.700 -0.120 0.000 2.273 362 N HA 0.224 4.963 4.740 -0.002 0.000 0.231 362 N C 0.951 176.490 175.510 0.049 0.000 1.134 362 N CA 0.739 53.729 53.050 -0.100 0.000 0.856 362 N CB 0.674 38.997 38.487 -0.274 0.000 1.068 362 N HN 0.552 nan 8.380 nan 0.000 0.510 363 G N 0.343 109.185 108.800 0.071 0.000 2.189 363 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.267 363 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.267 363 G C -0.143 174.905 174.900 0.247 0.000 0.975 363 G CA -0.024 45.154 45.100 0.129 0.000 0.644 363 G HN 0.262 nan 8.290 nan 0.000 0.537 364 W N 0.661 121.947 121.300 -0.023 0.000 2.161 364 W HA 0.605 5.264 4.660 -0.002 0.000 0.344 364 W C 1.063 177.561 176.519 -0.034 0.000 1.262 364 W CA 0.149 57.481 57.345 -0.021 0.000 1.270 364 W CB 0.353 29.807 29.460 -0.010 0.000 1.126 364 W HN 0.416 nan 8.180 nan 0.000 0.598 365 G N -0.026 108.871 108.800 0.162 0.000 2.522 365 G HA2 0.601 4.560 3.960 -0.002 0.000 0.304 365 G HA3 0.601 4.560 3.960 -0.002 0.000 0.304 365 G C -1.666 173.306 174.900 0.120 0.000 1.210 365 G CA -0.658 44.481 45.100 0.065 0.000 0.960 365 G HN 0.280 nan 8.290 nan 0.000 0.497 366 V N 0.698 120.660 119.914 0.079 0.000 2.668 366 V HA 0.465 4.584 4.120 -0.002 0.000 0.304 366 V C -0.404 175.729 176.094 0.066 0.000 1.071 366 V CA -0.522 61.834 62.300 0.092 0.000 0.894 366 V CB 1.847 33.721 31.823 0.084 0.000 1.008 366 V HN 0.823 nan 8.190 nan 0.000 0.425 367 M N 5.524 125.164 119.600 0.068 0.000 2.043 367 M HA 0.560 5.039 4.480 -0.002 0.000 0.322 367 M C -1.034 175.296 176.300 0.050 0.000 0.962 367 M CA -0.451 54.882 55.300 0.056 0.000 0.927 367 M CB 1.309 33.942 32.600 0.055 0.000 1.466 367 M HN 0.487 nan 8.290 nan 0.000 0.412 368 V N 3.418 123.354 119.914 0.036 0.000 2.763 368 V HA 0.252 4.371 4.120 -0.002 0.000 0.306 368 V C 0.258 176.370 176.094 0.031 0.000 1.059 368 V CA 0.194 62.516 62.300 0.036 0.000 1.138 368 V CB 1.248 33.081 31.823 0.017 0.000 0.940 368 V HN 0.910 nan 8.190 nan 0.000 0.489 369 S N 2.095 117.833 115.700 0.063 0.000 2.564 369 S HA 0.557 5.026 4.470 -0.002 0.000 0.274 369 S C -0.562 174.144 174.600 0.176 0.000 1.124 369 S CA -0.809 57.453 58.200 0.105 0.000 0.869 369 S CB 1.271 64.559 63.200 0.147 0.000 1.105 369 S HN 0.986 nan 8.310 nan 0.000 0.472 370 H N 1.480 120.554 119.070 0.005 0.000 2.417 370 H HA 0.761 5.316 4.556 -0.002 0.000 0.325 370 H C -0.165 175.169 175.328 0.011 0.000 1.549 370 H CA -1.186 54.861 56.048 -0.002 0.000 1.476 370 H CB 0.463 30.208 29.762 -0.028 0.000 1.732 370 H HN 0.290 nan 8.280 nan 0.000 0.695 371 R N -0.336 120.081 120.500 -0.139 0.000 2.892 371 R HA 0.141 4.480 4.340 -0.002 0.000 0.265 371 R C 0.989 177.009 176.300 -0.467 0.000 1.025 371 R CA -0.367 55.594 56.100 -0.231 0.000 0.982 371 R CB 1.463 31.704 30.300 -0.098 0.000 1.185 371 R HN 0.911 nan 8.270 nan 0.000 0.484 372 S N -1.020 114.442 115.700 -0.397 0.000 2.474 372 S HA -0.013 4.456 4.470 -0.002 0.000 0.235 372 S C 1.008 175.430 174.600 -0.296 0.000 0.997 372 S CA 0.568 58.472 58.200 -0.494 0.000 0.949 372 S CB 0.020 62.722 63.200 -0.829 0.000 0.766 372 S HN 0.663 nan 8.310 nan 0.000 0.517 373 G N 1.405 110.089 108.800 -0.193 0.000 2.655 373 G HA2 0.540 4.498 3.960 -0.002 0.000 0.334 373 G HA3 0.540 4.498 3.960 -0.002 0.000 0.334 373 G C -0.487 174.364 174.900 -0.081 0.000 1.099 373 G CA -0.441 44.594 45.100 -0.108 0.000 1.075 373 G HN 0.096 nan 8.290 nan 0.000 0.463 374 E N 0.490 120.655 120.200 -0.059 0.000 2.281 374 E HA 0.670 5.018 4.350 -0.002 0.000 0.257 374 E C 0.375 176.975 176.600 -0.001 0.000 0.971 374 E CA -0.403 55.984 56.400 -0.021 0.000 0.839 374 E CB 2.200 31.904 29.700 0.006 0.000 1.238 374 E HN 0.550 nan 8.360 nan 0.000 0.412 375 T N -2.833 111.726 114.554 0.010 0.000 2.773 375 T HA 0.231 4.580 4.350 -0.002 0.000 0.278 375 T C 0.805 175.519 174.700 0.024 0.000 1.011 375 T CA -0.659 61.451 62.100 0.016 0.000 1.014 375 T CB 0.896 69.769 68.868 0.008 0.000 1.293 375 T HN 0.400 nan 8.240 nan 0.000 0.554 376 E N 0.250 120.467 120.200 0.027 0.000 2.516 376 E HA -0.063 4.286 4.350 -0.002 0.000 0.199 376 E C 0.220 176.839 176.600 0.032 0.000 1.069 376 E CA 0.064 56.481 56.400 0.029 0.000 0.876 376 E CB -0.339 29.379 29.700 0.031 0.000 0.843 376 E HN 0.726 nan 8.360 nan 0.000 0.530 377 D N 1.998 122.419 120.400 0.035 0.000 2.423 377 D HA -0.038 4.601 4.640 -0.002 0.000 0.238 377 D C 0.336 176.673 176.300 0.062 0.000 1.142 377 D CA 1.003 55.036 54.000 0.054 0.000 0.884 377 D CB 1.037 41.868 40.800 0.053 0.000 1.199 377 D HN 0.144 nan 8.370 nan 0.000 0.438 378 T N 0.735 115.339 114.554 0.083 0.000 3.231 378 T HA 0.036 4.385 4.350 -0.002 0.000 0.292 378 T C 1.485 176.234 174.700 0.082 0.000 1.001 378 T CA -0.585 61.549 62.100 0.055 0.000 0.920 378 T CB -0.536 68.346 68.868 0.024 0.000 1.140 378 T HN 0.377 nan 8.240 nan 0.000 0.525 379 F N 3.361 123.310 119.950 -0.002 0.000 2.115 379 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 379 F C 1.845 177.645 175.800 -0.001 0.000 1.092 379 F CA 2.027 60.031 58.000 0.006 0.000 1.245 379 F CB -0.245 38.760 39.000 0.008 0.000 0.995 379 F HN 0.376 nan 8.300 nan 0.000 0.481 380 I N -1.327 119.335 120.570 0.155 0.000 2.567 380 I HA -0.094 4.075 4.170 -0.002 0.000 0.257 380 I C 2.263 178.329 176.117 -0.085 0.000 1.184 380 I CA 1.221 62.549 61.300 0.046 0.000 1.451 380 I CB -1.237 36.812 38.000 0.080 0.000 1.089 380 I HN 0.131 nan 8.210 nan 0.000 0.441 381 A N 1.966 124.722 122.820 -0.106 0.000 1.877 381 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 381 A C 1.807 179.297 177.584 -0.158 0.000 1.186 381 A CA 2.306 54.260 52.037 -0.139 0.000 0.620 381 A CB -0.909 18.017 19.000 -0.123 0.000 0.822 381 A HN 0.501 nan 8.150 nan 0.000 0.443 382 D N -0.809 119.484 120.400 -0.178 0.000 2.183 382 D HA -0.063 4.576 4.640 -0.002 0.000 0.203 382 D C 1.762 177.935 176.300 -0.211 0.000 0.969 382 D CA 0.850 54.761 54.000 -0.148 0.000 0.842 382 D CB -0.103 40.591 40.800 -0.177 0.000 0.957 382 D HN 0.335 nan 8.370 nan 0.000 0.484 383 L N 0.354 121.375 121.223 -0.337 0.000 1.994 383 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 383 L C 2.158 178.965 176.870 -0.105 0.000 1.071 383 L CA 1.397 56.091 54.840 -0.243 0.000 0.745 383 L CB -0.768 41.202 42.059 -0.150 0.000 0.892 383 L HN 0.021 nan 8.230 nan 0.000 0.431 384 V N -1.095 118.766 119.914 -0.088 0.000 2.392 384 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 384 V C 2.415 178.467 176.094 -0.070 0.000 1.059 384 V CA 1.955 64.220 62.300 -0.059 0.000 1.051 384 V CB -0.061 31.729 31.823 -0.055 0.000 0.658 384 V HN 0.362 nan 8.190 nan 0.000 0.455 385 V N 0.646 120.497 119.914 -0.105 0.000 2.358 385 V HA -0.097 4.022 4.120 -0.002 0.000 0.246 385 V C 2.661 178.718 176.094 -0.062 0.000 1.047 385 V CA 2.064 64.287 62.300 -0.129 0.000 1.035 385 V CB -1.261 30.409 31.823 -0.256 0.000 0.658 385 V HN 0.635 nan 8.190 nan 0.000 0.452 386 G N -0.772 108.019 108.800 -0.015 0.000 2.484 386 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.218 386 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.218 386 G C 1.391 176.285 174.900 -0.011 0.000 1.130 386 G CA 0.315 45.426 45.100 0.017 0.000 0.784 386 G HN 0.494 nan 8.290 nan 0.000 0.543 387 L N -0.215 120.994 121.223 -0.023 0.000 2.592 387 L HA 0.171 4.510 4.340 -0.002 0.000 0.227 387 L C 0.992 177.853 176.870 -0.014 0.000 1.127 387 L CA -0.501 54.330 54.840 -0.016 0.000 0.884 387 L CB -0.008 42.045 42.059 -0.009 0.000 1.065 387 L HN 0.126 nan 8.230 nan 0.000 0.457 388 C N 1.120 120.408 119.300 -0.021 0.000 4.114 388 C HA -0.186 4.273 4.460 -0.002 0.000 0.300 388 C C 2.239 177.219 174.990 -0.017 0.000 1.423 388 C CA 0.988 59.993 59.018 -0.023 0.000 2.034 388 C CB -2.839 24.890 27.740 -0.019 0.000 1.299 388 C HN 0.734 nan 8.230 nan 0.000 0.727 389 T N -2.958 111.590 114.554 -0.010 0.000 3.067 389 T HA 0.322 4.671 4.350 -0.002 0.000 0.261 389 T C 1.802 176.504 174.700 0.003 0.000 1.110 389 T CA 1.681 63.782 62.100 0.002 0.000 1.113 389 T CB 0.044 68.923 68.868 0.018 0.000 0.917 389 T HN 2.216 nan 8.240 nan 0.000 0.499 390 G N 1.458 110.255 108.800 -0.005 0.000 2.184 390 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.264 390 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.264 390 G C -0.129 174.800 174.900 0.048 0.000 0.975 390 G CA 0.440 45.539 45.100 -0.002 0.000 0.642 390 G HN 1.069 nan 8.290 nan 0.000 0.536 391 Q N -1.135 118.698 119.800 0.055 0.000 2.353 391 Q HA 0.794 5.133 4.340 -0.002 0.000 0.275 391 Q C -1.136 174.885 176.000 0.035 0.000 1.029 391 Q CA -1.141 54.705 55.803 0.071 0.000 0.848 391 Q CB 2.492 31.319 28.738 0.149 0.000 1.390 391 Q HN 0.735 nan 8.270 nan 0.000 0.401 392 I N 1.524 122.103 120.570 0.014 0.000 2.692 392 I HA 0.475 4.644 4.170 -0.002 0.000 0.293 392 I C -1.923 174.152 176.117 -0.070 0.000 1.200 392 I CA -0.751 60.537 61.300 -0.020 0.000 1.036 392 I CB 2.347 40.332 38.000 -0.024 0.000 1.258 392 I HN 0.811 nan 8.210 nan 0.000 0.421 393 K N 4.153 124.488 120.400 -0.108 0.000 2.358 393 K HA 0.518 4.837 4.320 -0.002 0.000 0.260 393 K C -0.794 175.518 176.600 -0.480 0.000 0.956 393 K CA -0.547 55.632 56.287 -0.181 0.000 0.834 393 K CB 1.952 34.410 32.500 -0.071 0.000 1.102 393 K HN 0.489 nan 8.250 nan 0.000 0.431 394 T N 1.906 116.110 114.554 -0.582 0.000 3.714 394 T HA 0.373 4.722 4.350 -0.002 0.000 0.309 394 T C -0.112 174.258 174.700 -0.551 0.000 0.958 394 T CA 0.370 61.850 62.100 -1.033 0.000 1.010 394 T CB -0.393 68.079 68.868 -0.660 0.000 1.202 394 T HN 1.186 nan 8.240 nan 0.000 0.476 395 G N 1.068 109.752 108.800 -0.193 0.000 2.612 395 G HA2 0.379 4.338 3.960 -0.002 0.000 0.686 395 G HA3 0.379 4.338 3.960 -0.002 0.000 0.686 395 G C -0.079 175.035 174.900 0.357 0.000 1.274 395 G CA -0.405 44.837 45.100 0.236 0.000 0.849 395 G HN 0.886 nan 8.290 nan 0.000 0.595 396 A N 0.684 123.622 122.820 0.196 0.000 2.386 396 A HA 0.729 5.047 4.320 -0.002 0.000 0.246 396 A C -1.088 176.458 177.584 -0.064 0.000 1.089 396 A CA -0.225 51.819 52.037 0.013 0.000 0.790 396 A CB 0.214 19.080 19.000 -0.223 0.000 1.042 396 A HN 0.890 nan 8.150 nan 0.000 0.497 397 P HA 0.234 nan 4.420 nan 0.000 0.218 397 P C -0.722 176.296 177.300 -0.470 0.000 1.793 397 P CA 0.179 63.029 63.100 -0.417 0.000 0.941 397 P CB -0.544 30.707 31.700 -0.749 0.000 1.919 398 C N 2.158 121.267 119.300 -0.318 0.000 2.985 398 C HA 0.589 5.048 4.460 -0.002 0.000 0.332 398 C C -0.897 174.051 174.990 -0.071 0.000 1.164 398 C CA -0.238 58.638 59.018 -0.237 0.000 1.347 398 C CB 0.623 28.134 27.740 -0.382 0.000 1.764 398 C HN 0.579 nan 8.230 nan 0.000 0.489 399 R N 3.909 124.399 120.500 -0.017 0.000 1.210 399 R HA -0.097 4.242 4.340 -0.002 0.000 0.422 399 R C 0.714 177.031 176.300 0.029 0.000 1.319 399 R CA 0.601 56.708 56.100 0.013 0.000 0.951 399 R CB -1.349 28.958 30.300 0.011 0.000 3.017 399 R HN 0.914 nan 8.270 nan 0.000 0.506 400 S N 1.696 117.416 115.700 0.033 0.000 2.469 400 S HA -0.161 4.308 4.470 -0.002 0.000 0.238 400 S C 1.639 176.260 174.600 0.035 0.000 0.998 400 S CA 1.383 59.607 58.200 0.040 0.000 0.957 400 S CB -0.081 63.142 63.200 0.038 0.000 0.764 400 S HN 0.726 nan 8.310 nan 0.000 0.514 401 E N 1.297 121.515 120.200 0.031 0.000 2.472 401 E HA -0.119 4.230 4.350 -0.002 0.000 0.200 401 E C 1.342 177.955 176.600 0.021 0.000 1.046 401 E CA 0.580 56.996 56.400 0.027 0.000 0.871 401 E CB -0.027 29.689 29.700 0.026 0.000 0.806 401 E HN 0.355 nan 8.360 nan 0.000 0.533 402 R N 0.372 120.889 120.500 0.028 0.000 2.102 402 R HA 0.253 4.592 4.340 -0.002 0.000 0.208 402 R C 2.660 178.938 176.300 -0.036 0.000 1.131 402 R CA 0.319 56.416 56.100 -0.004 0.000 1.054 402 R CB -0.856 29.506 30.300 0.103 0.000 0.954 402 R HN 0.183 nan 8.270 nan 0.000 0.465 403 L N 1.357 122.645 121.223 0.109 0.000 2.265 403 L HA -0.032 4.306 4.340 -0.002 0.000 0.215 403 L C 2.524 179.455 176.870 0.103 0.000 1.117 403 L CA 1.208 56.163 54.840 0.192 0.000 0.782 403 L CB -0.628 41.519 42.059 0.147 0.000 0.914 403 L HN 0.132 nan 8.230 nan 0.000 0.441 404 A N 0.122 122.963 122.820 0.036 0.000 1.908 404 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 404 A C 2.310 179.892 177.584 -0.005 0.000 1.181 404 A CA 1.830 53.881 52.037 0.024 0.000 0.627 404 A CB -0.290 18.720 19.000 0.016 0.000 0.818 404 A HN 0.229 nan 8.150 nan 0.000 0.445 405 K N -1.091 119.255 120.400 -0.090 0.000 2.031 405 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 405 K C 1.716 178.253 176.600 -0.104 0.000 1.049 405 K CA 1.451 57.642 56.287 -0.160 0.000 0.939 405 K CB -0.591 31.718 32.500 -0.317 0.000 0.717 405 K HN 0.555 nan 8.250 nan 0.000 0.438 406 Y N 1.550 121.913 120.300 0.104 0.000 2.181 406 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 406 Y C 1.884 177.897 175.900 0.188 0.000 1.146 406 Y CA 0.984 59.217 58.100 0.221 0.000 1.164 406 Y CB -0.644 37.981 38.460 0.275 0.000 0.982 406 Y HN 0.129 nan 8.280 nan 0.000 0.515 407 N N -0.001 118.852 118.700 0.256 0.000 2.120 407 N HA -0.189 4.549 4.740 -0.002 0.000 0.188 407 N C 1.892 177.458 175.510 0.094 0.000 1.024 407 N CA 1.377 54.525 53.050 0.165 0.000 0.852 407 N CB -0.487 38.069 38.487 0.114 0.000 1.003 407 N HN 0.359 nan 8.380 nan 0.000 0.424 408 Q N 0.918 120.746 119.800 0.047 0.000 2.124 408 Q HA 0.057 4.396 4.340 -0.002 0.000 0.202 408 Q C 1.966 177.926 176.000 -0.066 0.000 0.977 408 Q CA 1.065 56.866 55.803 -0.002 0.000 0.850 408 Q CB -0.320 28.407 28.738 -0.018 0.000 0.901 408 Q HN 0.381 nan 8.270 nan 0.000 0.429 409 L N -0.519 120.620 121.223 -0.140 0.000 2.093 409 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 409 L C 2.226 178.891 176.870 -0.342 0.000 1.085 409 L CA 0.724 55.304 54.840 -0.433 0.000 0.755 409 L CB -0.372 41.115 42.059 -0.953 0.000 0.904 409 L HN 0.258 nan 8.230 nan 0.000 0.435 410 L N -0.676 120.531 121.223 -0.027 0.000 2.046 410 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 410 L C 2.833 179.719 176.870 0.027 0.000 1.077 410 L CA 1.276 56.183 54.840 0.111 0.000 0.747 410 L CB -0.449 41.722 42.059 0.186 0.000 0.896 410 L HN 0.202 nan 8.230 nan 0.000 0.432 411 R N -0.036 120.471 120.500 0.012 0.000 2.075 411 R HA -0.107 4.231 4.340 -0.002 0.000 0.232 411 R C 2.278 178.579 176.300 0.000 0.000 1.126 411 R CA 1.275 57.386 56.100 0.018 0.000 0.963 411 R CB -0.421 29.897 30.300 0.030 0.000 0.858 411 R HN 0.335 nan 8.270 nan 0.000 0.435 412 I N 0.828 121.365 120.570 -0.054 0.000 2.226 412 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 412 I C 2.645 178.674 176.117 -0.148 0.000 1.100 412 I CA 1.376 62.608 61.300 -0.114 0.000 1.374 412 I CB -0.302 37.529 38.000 -0.283 0.000 1.057 412 I HN 0.279 nan 8.210 nan 0.000 0.413 413 E N 1.134 121.253 120.200 -0.134 0.000 2.051 413 E HA -0.309 4.040 4.350 -0.002 0.000 0.192 413 E C 2.139 178.726 176.600 -0.021 0.000 0.991 413 E CA 1.606 57.962 56.400 -0.073 0.000 0.799 413 E CB -0.068 29.627 29.700 -0.007 0.000 0.748 413 E HN 0.435 nan 8.360 nan 0.000 0.449 414 E N 0.507 120.707 120.200 0.000 0.000 2.070 414 E HA -0.300 4.049 4.350 -0.002 0.000 0.197 414 E C 2.075 178.689 176.600 0.023 0.000 1.004 414 E CA 1.616 58.027 56.400 0.017 0.000 0.805 414 E CB -0.124 29.591 29.700 0.025 0.000 0.744 414 E HN 0.337 nan 8.360 nan 0.000 0.451 415 E N 0.114 120.333 120.200 0.031 0.000 2.153 415 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 415 E C 2.156 178.793 176.600 0.062 0.000 0.988 415 E CA 0.764 57.201 56.400 0.061 0.000 0.811 415 E CB -0.038 29.730 29.700 0.113 0.000 0.746 415 E HN 0.349 nan 8.360 nan 0.000 0.466 416 L N 0.107 121.346 121.223 0.028 0.000 2.465 416 L HA 0.058 4.397 4.340 -0.002 0.000 0.224 416 L C 1.479 178.363 176.870 0.024 0.000 1.145 416 L CA 0.320 55.172 54.840 0.021 0.000 0.834 416 L CB -0.688 41.346 42.059 -0.043 0.000 0.944 416 L HN 0.364 nan 8.230 nan 0.000 0.451 417 G N 0.474 109.287 108.800 0.021 0.000 2.574 417 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.282 417 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.282 417 G C 0.906 175.818 174.900 0.020 0.000 1.257 417 G CA 0.515 45.628 45.100 0.022 0.000 0.956 417 G HN 0.404 nan 8.290 nan 0.000 0.560 418 S N -0.428 115.284 115.700 0.021 0.000 2.469 418 S HA -0.031 4.438 4.470 -0.002 0.000 0.238 418 S C 1.649 176.264 174.600 0.024 0.000 0.998 418 S CA 1.918 60.131 58.200 0.021 0.000 0.957 418 S CB 0.006 63.218 63.200 0.019 0.000 0.764 418 S HN 0.611 nan 8.310 nan 0.000 0.514 419 K N 1.689 122.103 120.400 0.024 0.000 2.417 419 K HA 0.443 4.762 4.320 -0.002 0.000 0.196 419 K C 0.558 177.172 176.600 0.023 0.000 1.023 419 K CA 0.274 56.576 56.287 0.024 0.000 1.122 419 K CB -0.252 32.263 32.500 0.025 0.000 0.850 419 K HN 0.506 nan 8.250 nan 0.000 0.521 420 A N 1.730 124.563 122.820 0.022 0.000 2.477 420 A HA 0.182 4.501 4.320 -0.002 0.000 0.246 420 A C -0.189 177.424 177.584 0.048 0.000 1.078 420 A CA 0.212 52.260 52.037 0.018 0.000 0.770 420 A CB 0.170 19.178 19.000 0.013 0.000 1.011 420 A HN 0.125 nan 8.150 nan 0.000 0.494 421 K N 0.859 121.292 120.400 0.054 0.000 2.259 421 K HA 0.538 4.857 4.320 -0.002 0.000 0.252 421 K C -1.429 175.274 176.600 0.171 0.000 0.936 421 K CA -0.317 56.025 56.287 0.092 0.000 0.810 421 K CB 2.094 34.623 32.500 0.048 0.000 1.143 421 K HN 0.572 nan 8.250 nan 0.000 0.427 422 F N 1.641 121.608 119.950 0.030 0.000 2.467 422 F HA 0.399 4.925 4.527 -0.002 0.000 0.336 422 F C 0.827 176.662 175.800 0.057 0.000 1.123 422 F CA -0.799 57.234 58.000 0.055 0.000 0.964 422 F CB 1.321 40.361 39.000 0.068 0.000 1.136 422 F HN 0.708 nan 8.300 nan 0.000 0.447 423 A N 4.955 127.480 122.820 -0.492 0.000 1.917 423 A HA 0.148 4.467 4.320 -0.002 0.000 0.219 423 A C 2.062 179.370 177.584 -0.461 0.000 1.182 423 A CA 1.797 53.599 52.037 -0.391 0.000 0.633 423 A CB -1.608 17.232 19.000 -0.267 0.000 0.819 423 A HN 1.748 nan 8.150 nan 0.000 0.448 424 G N 0.109 108.281 108.800 -1.047 0.000 2.685 424 G HA2 -0.507 3.451 3.960 -0.002 0.000 0.329 424 G HA3 -0.507 3.451 3.960 -0.002 0.000 0.329 424 G C 1.175 176.042 174.900 -0.055 0.000 1.271 424 G CA 2.332 47.163 45.100 -0.448 0.000 1.003 424 G HN 1.245 nan 8.290 nan 0.000 0.549 425 R N 0.512 121.044 120.500 0.054 0.000 2.152 425 R HA 0.015 4.354 4.340 -0.002 0.000 0.232 425 R C 1.282 177.677 176.300 0.157 0.000 1.117 425 R CA 1.879 58.072 56.100 0.155 0.000 0.981 425 R CB -0.389 29.967 30.300 0.093 0.000 0.870 425 R HN 0.425 nan 8.270 nan 0.000 0.451 426 N N 1.394 120.119 118.700 0.043 0.000 2.346 426 N HA -0.001 4.738 4.740 -0.002 0.000 0.225 426 N C 0.583 176.035 175.510 -0.097 0.000 1.144 426 N CA 0.016 53.033 53.050 -0.055 0.000 0.837 426 N CB 0.138 38.592 38.487 -0.054 0.000 1.069 426 N HN 0.377 nan 8.380 nan 0.000 0.487 427 F N 0.805 120.677 119.950 -0.130 0.000 2.202 427 F HA 0.007 4.532 4.527 -0.002 0.000 0.301 427 F C 1.962 177.716 175.800 -0.077 0.000 1.082 427 F CA 0.758 58.679 58.000 -0.131 0.000 1.313 427 F CB -0.392 38.524 39.000 -0.140 0.000 1.024 427 F HN -0.106 nan 8.300 nan 0.000 0.495 428 R N 0.448 120.358 120.500 -0.983 0.000 2.148 428 R HA -0.081 4.258 4.340 -0.002 0.000 0.227 428 R C -0.033 176.108 176.300 -0.266 0.000 1.103 428 R CA 1.335 57.061 56.100 -0.624 0.000 0.983 428 R CB -0.493 29.400 30.300 -0.679 0.000 0.874 428 R HN 0.426 nan 8.270 nan 0.000 0.451 429 N N -0.853 117.718 118.700 -0.215 0.000 3.151 429 N HA 0.065 4.804 4.740 -0.002 0.000 0.219 429 N C -2.419 173.037 175.510 -0.089 0.000 1.434 429 N CA -0.834 52.150 53.050 -0.110 0.000 0.767 429 N CB 1.221 39.658 38.487 -0.084 0.000 1.564 429 N HN -0.231 nan 8.380 nan 0.000 0.612 430 P HA -0.023 nan 4.420 nan 0.000 0.239 430 P C 0.022 177.299 177.300 -0.038 0.000 1.184 430 P CA 0.437 63.504 63.100 -0.056 0.000 0.760 430 P CB 0.478 32.146 31.700 -0.054 0.000 0.884 431 L N 0.000 121.202 121.223 -0.035 0.000 2.949 431 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 431 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 431 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502