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 3cc1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEVNRLSAL TPPXGWNSWD CYGASVTEEE VLGNAEYXAN HLKKYGWEYI DATA SEQUENCE VVDIQWYEPT ANSSAYNPFA PLCXDEYGRL LPATNRFPSA KNGAGFKPLS DATA SEQUENCE DAIHDLGLKF GIHIXRGIPR QAVYENSPVL GSTKTAREIA HTNSICPWNT DATA SEQUENCE DXYGVDPTKE GAQSYYNSLF ELYAQWGVDF VKVDDIAASR LYDTHLEEIK DATA SEQUENCE XIQRAIQACG RPXVLSLSPG PAPIKYAHHF KTNANXWRIT DDFWDDWSLL DATA SEQUENCE YQXFERCEVW EKHIGTGHWP DCGXLPLGHI GIRSVDGPGG DRWTRFTKDE DATA SEQUENCE QLTXXNLWAI CHSPLXFGGE LRDNDEWTLS LLTNEGILSI NQKSVLNRFV DATA SEQUENCE YREEDKVAWA ANGRNGEAYV ALFNLHDQQK TLQFRLDXVG IXETVQLFNV DATA SEQUENCE WDRSFLQSLA PSESFQIELK PHQSXXLKLS PDR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.994 174.900 0.157 0.000 0.946 0 G CA 0.000 45.173 45.100 0.121 0.000 0.502 3 V N -0.465 119.579 119.914 0.216 0.000 2.815 3 V HA 0.476 4.596 4.120 0.000 0.000 0.314 3 V C 0.715 176.826 176.094 0.029 0.000 1.064 3 V CA -0.698 61.681 62.300 0.131 0.000 0.952 3 V CB 1.769 33.625 31.823 0.056 0.000 1.020 3 V HN 0.231 nan 8.190 nan 0.000 0.439 4 N N 1.840 120.521 118.700 -0.031 0.000 2.299 4 N HA 0.121 4.861 4.740 0.000 0.000 0.187 4 N C 0.373 175.966 175.510 0.138 0.000 1.099 4 N CA -0.151 52.758 53.050 -0.234 0.000 0.867 4 N CB 0.583 39.013 38.487 -0.095 0.000 0.974 4 N HN 0.734 nan 8.380 nan 0.000 0.477 5 R N 0.397 121.017 120.500 0.201 0.000 2.561 5 R HA 0.558 4.898 4.340 0.000 0.000 0.297 5 R C -1.159 175.194 176.300 0.087 0.000 0.969 5 R CA -0.544 55.683 56.100 0.212 0.000 0.879 5 R CB 2.122 32.480 30.300 0.097 0.000 1.178 5 R HN 0.039 nan 8.270 nan 0.000 0.445 6 L N 1.854 123.114 121.223 0.062 0.000 2.409 6 L HA 0.307 4.647 4.340 0.000 0.000 0.272 6 L C 0.080 176.926 176.870 -0.039 0.000 0.980 6 L CA -0.687 54.063 54.840 -0.150 0.000 0.826 6 L CB 2.254 44.000 42.059 -0.521 0.000 1.268 6 L HN 0.768 nan 8.230 nan 0.000 0.407 7 S N 2.617 118.283 115.700 -0.056 0.000 3.486 7 S HA -0.288 4.182 4.470 0.000 0.000 0.371 7 S C 1.038 175.654 174.600 0.026 0.000 1.001 7 S CA 1.052 59.241 58.200 -0.018 0.000 1.164 7 S CB -0.982 62.205 63.200 -0.021 0.000 0.911 7 S HN 1.368 nan 8.310 nan 0.000 0.472 8 A N -2.281 120.560 122.820 0.035 0.000 3.383 8 A HA -0.222 4.098 4.320 0.000 0.000 0.264 8 A C 0.307 177.942 177.584 0.084 0.000 1.154 8 A CA 1.450 53.517 52.037 0.051 0.000 1.179 8 A CB -1.788 17.234 19.000 0.038 0.000 1.133 8 A HN 0.741 nan 8.150 nan 0.000 0.933 9 L N 0.252 121.554 121.223 0.132 0.000 2.322 9 L HA 0.715 5.055 4.340 0.000 0.000 0.269 9 L C 0.902 177.933 176.870 0.268 0.000 1.012 9 L CA -0.305 54.643 54.840 0.180 0.000 0.815 9 L CB 1.997 44.185 42.059 0.215 0.000 1.295 9 L HN 0.548 nan 8.230 nan 0.000 0.438 10 T N -1.714 112.936 114.554 0.159 0.000 2.923 10 T HA 0.543 4.893 4.350 0.000 0.000 0.281 10 T C -2.680 171.906 174.700 -0.190 0.000 0.995 10 T CA -2.219 59.883 62.100 0.003 0.000 0.985 10 T CB 1.363 70.174 68.868 -0.096 0.000 1.114 10 T HN 0.199 nan 8.240 nan 0.000 0.548 11 P HA 0.281 nan 4.420 nan 0.000 0.268 11 P C -2.302 174.780 177.300 -0.365 0.000 1.204 11 P CA -0.857 61.659 63.100 -0.972 0.000 0.768 11 P CB -0.558 30.463 31.700 -1.131 0.000 0.842 15 W N 1.506 122.965 121.300 0.265 0.000 2.819 15 W HA 0.750 5.410 4.660 0.000 0.000 0.337 15 W C -1.107 175.503 176.519 0.151 0.000 1.077 15 W CA -0.853 56.625 57.345 0.220 0.000 1.226 15 W CB 1.955 31.519 29.460 0.174 0.000 1.419 15 W HN 0.583 nan 8.180 nan 0.000 0.502 16 N N 2.542 120.850 118.700 -0.653 0.000 2.258 16 N HA 0.126 4.866 4.740 0.000 0.000 0.299 16 N C 0.496 175.271 175.510 -1.225 0.000 1.047 16 N CA 0.146 52.746 53.050 -0.749 0.000 0.814 16 N CB 2.388 40.680 38.487 -0.324 0.000 1.413 16 N HN 0.548 nan 8.380 nan 0.000 0.478 17 S N 2.711 117.796 115.700 -1.025 0.000 2.555 17 S HA -0.052 4.418 4.470 0.000 0.000 0.230 17 S C 1.561 176.036 174.600 -0.208 0.000 0.978 17 S CA -0.223 57.598 58.200 -0.632 0.000 0.934 17 S CB -0.358 62.770 63.200 -0.120 0.000 0.766 17 S HN 0.743 nan 8.310 nan 0.000 0.533 18 W N 2.556 123.638 121.300 -0.363 0.000 2.379 18 W HA -0.116 4.544 4.660 0.000 0.000 0.307 18 W C 0.652 177.060 176.519 -0.184 0.000 1.200 18 W CA 1.542 58.751 57.345 -0.227 0.000 1.297 18 W CB -0.308 28.991 29.460 -0.267 0.000 1.140 18 W HN 0.303 nan 8.180 nan 0.000 0.507 19 D N -0.236 120.021 120.400 -0.239 0.000 2.264 19 D HA -0.131 4.509 4.640 0.000 0.000 0.208 19 D C 2.186 178.371 176.300 -0.192 0.000 0.966 19 D CA 1.706 55.543 54.000 -0.273 0.000 0.864 19 D CB -0.617 39.917 40.800 -0.443 0.000 0.933 19 D HN 0.207 nan 8.370 nan 0.000 0.499 20 C N -1.516 117.565 119.300 -0.364 0.000 2.513 20 C HA 0.156 4.616 4.460 0.000 0.000 0.292 20 C C 1.822 176.339 174.990 -0.787 0.000 1.359 20 C CA -0.295 58.346 59.018 -0.627 0.000 1.778 20 C CB -1.158 26.109 27.740 -0.789 0.000 2.180 20 C HN 0.130 nan 8.230 nan 0.000 0.509 21 Y N 1.672 121.872 120.300 -0.167 0.000 2.527 21 Y HA 0.483 5.033 4.550 0.000 0.000 0.247 21 Y C 1.873 177.607 175.900 -0.276 0.000 1.138 21 Y CA 0.015 58.020 58.100 -0.158 0.000 1.228 21 Y CB -0.421 38.017 38.460 -0.038 0.000 1.252 21 Y HN 0.562 nan 8.280 nan 0.000 0.531 22 G N 1.799 110.326 108.800 -0.455 0.000 2.611 22 G HA2 -0.370 3.591 3.960 0.000 0.000 0.301 22 G HA3 -0.370 3.591 3.960 0.000 0.000 0.301 22 G C 1.299 175.924 174.900 -0.458 0.000 1.233 22 G CA 0.702 45.219 45.100 -0.971 0.000 0.993 22 G HN 0.654 nan 8.290 nan 0.000 0.553 23 A N -0.139 122.543 122.820 -0.230 0.000 2.251 23 A HA 0.542 4.863 4.320 0.000 0.000 0.209 23 A C 2.033 179.683 177.584 0.110 0.000 1.187 23 A CA 2.070 54.194 52.037 0.146 0.000 0.823 23 A CB -0.311 18.809 19.000 0.201 0.000 0.846 23 A HN 2.097 nan 8.150 nan 0.000 0.486 24 S N -1.074 114.661 115.700 0.058 0.000 2.663 24 S HA 0.273 4.743 4.470 0.000 0.000 0.243 24 S C 0.196 174.803 174.600 0.012 0.000 1.009 24 S CA -0.021 58.202 58.200 0.038 0.000 0.988 24 S CB -0.560 62.637 63.200 -0.004 0.000 0.896 24 S HN 0.242 nan 8.310 nan 0.000 0.502 25 V N 3.952 123.920 119.914 0.090 0.000 2.788 25 V HA 0.362 4.483 4.120 0.000 0.000 0.307 25 V C 0.733 176.714 176.094 -0.188 0.000 1.069 25 V CA 0.981 63.282 62.300 0.002 0.000 1.173 25 V CB 0.922 32.886 31.823 0.235 0.000 0.925 25 V HN 0.773 nan 8.190 nan 0.000 0.492 26 T N 1.964 116.326 114.554 -0.320 0.000 2.944 26 T HA 0.359 4.710 4.350 0.000 0.000 0.284 26 T C 0.947 175.467 174.700 -0.301 0.000 1.010 26 T CA 0.144 61.967 62.100 -0.462 0.000 1.025 26 T CB 1.400 70.065 68.868 -0.338 0.000 1.079 26 T HN 0.827 nan 8.240 nan 0.000 0.516 27 E N 0.027 120.033 120.200 -0.323 0.000 2.110 27 E HA -0.237 4.113 4.350 0.000 0.000 0.193 27 E C 1.783 178.386 176.600 0.005 0.000 0.988 27 E CA 1.147 57.575 56.400 0.045 0.000 0.804 27 E CB -0.076 29.695 29.700 0.120 0.000 0.745 27 E HN 0.758 nan 8.360 nan 0.000 0.458 28 E N 0.930 121.089 120.200 -0.068 0.000 2.110 28 E HA -0.232 4.118 4.350 0.000 0.000 0.193 28 E C 1.713 178.265 176.600 -0.080 0.000 0.988 28 E CA 1.404 57.765 56.400 -0.066 0.000 0.804 28 E CB 0.015 29.668 29.700 -0.079 0.000 0.745 28 E HN 0.436 nan 8.360 nan 0.000 0.458 29 E N -0.157 119.968 120.200 -0.124 0.000 2.072 29 E HA -0.117 4.233 4.350 0.000 0.000 0.191 29 E C 2.270 178.835 176.600 -0.059 0.000 0.985 29 E CA 1.244 57.559 56.400 -0.141 0.000 0.801 29 E CB 0.092 29.555 29.700 -0.396 0.000 0.750 29 E HN 0.082 nan 8.360 nan 0.000 0.452 30 V N 1.450 121.398 119.914 0.056 0.000 2.295 30 V HA -0.269 3.851 4.120 0.000 0.000 0.246 30 V C 2.304 178.360 176.094 -0.062 0.000 1.049 30 V CA 1.549 63.911 62.300 0.104 0.000 1.024 30 V CB -0.459 31.549 31.823 0.308 0.000 0.648 30 V HN 0.274 nan 8.190 nan 0.000 0.447 31 L N 0.288 121.492 121.223 -0.032 0.000 2.083 31 L HA -0.076 4.264 4.340 0.000 0.000 0.209 31 L C 2.657 179.476 176.870 -0.085 0.000 1.083 31 L CA 1.648 56.456 54.840 -0.053 0.000 0.752 31 L CB -1.139 40.901 42.059 -0.033 0.000 0.899 31 L HN 0.482 nan 8.230 nan 0.000 0.433 32 G N -0.173 108.570 108.800 -0.095 0.000 2.446 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 32 G C 1.403 176.215 174.900 -0.146 0.000 1.168 32 G CA 0.732 45.780 45.100 -0.087 0.000 0.771 32 G HN 0.346 nan 8.290 nan 0.000 0.551 33 N N 1.069 119.564 118.700 -0.341 0.000 2.188 33 N HA -0.078 4.662 4.740 0.000 0.000 0.184 33 N C 2.600 177.899 175.510 -0.351 0.000 1.018 33 N CA 1.078 53.781 53.050 -0.579 0.000 0.858 33 N CB -0.194 37.392 38.487 -1.503 0.000 0.989 33 N HN 0.323 nan 8.380 nan 0.000 0.426 34 A N 1.616 124.287 122.820 -0.248 0.000 1.902 34 A HA -0.153 4.167 4.320 0.000 0.000 0.217 34 A C 2.068 179.627 177.584 -0.043 0.000 1.181 34 A CA 1.323 53.306 52.037 -0.090 0.000 0.623 34 A CB -0.457 18.517 19.000 -0.044 0.000 0.818 34 A HN 0.303 nan 8.150 nan 0.000 0.443 35 E N -1.795 118.380 120.200 -0.043 0.000 2.072 35 E HA -0.100 4.250 4.350 0.000 0.000 0.191 35 E C 0.794 177.391 176.600 -0.004 0.000 0.985 35 E CA 0.684 57.068 56.400 -0.026 0.000 0.801 35 E CB -0.218 29.470 29.700 -0.021 0.000 0.750 35 E HN 0.705 nan 8.360 nan 0.000 0.452 39 N N -0.063 118.480 118.700 -0.261 0.000 2.333 39 N HA 0.049 4.789 4.740 0.000 0.000 0.178 39 N C 1.086 176.228 175.510 -0.613 0.000 1.018 39 N CA 1.749 54.511 53.050 -0.479 0.000 0.882 39 N CB -0.215 37.860 38.487 -0.687 0.000 0.984 39 N HN 0.792 nan 8.380 nan 0.000 0.434 40 H N -1.429 117.479 119.070 -0.269 0.000 3.205 40 H HA 0.364 4.921 4.556 0.000 0.000 0.252 40 H C 1.320 176.644 175.328 -0.005 0.000 1.015 40 H CA 0.069 55.981 56.048 -0.228 0.000 1.192 40 H CB 1.010 30.446 29.762 -0.543 0.000 1.474 40 H HN -0.047 nan 8.280 nan 0.000 0.484 41 L N -0.414 120.882 121.223 0.121 0.000 2.766 41 L HA 0.188 4.528 4.340 0.000 0.000 0.241 41 L C 2.024 179.128 176.870 0.390 0.000 1.080 41 L CA 0.146 55.146 54.840 0.266 0.000 0.909 41 L CB 0.282 42.324 42.059 -0.029 0.000 1.277 41 L HN -0.003 nan 8.230 nan 0.000 0.510 42 K N 2.173 122.687 120.400 0.190 0.000 2.103 42 K HA -0.218 4.102 4.320 0.000 0.000 0.207 42 K C 2.012 178.659 176.600 0.078 0.000 1.048 42 K CA 1.948 58.317 56.287 0.136 0.000 0.930 42 K CB 0.089 32.613 32.500 0.040 0.000 0.716 42 K HN 0.308 nan 8.250 nan 0.000 0.444 43 K N -1.043 119.349 120.400 -0.013 0.000 2.362 43 K HA -0.147 4.174 4.320 0.000 0.000 0.200 43 K C 0.857 177.290 176.600 -0.278 0.000 1.046 43 K CA 1.236 57.409 56.287 -0.190 0.000 0.952 43 K CB -0.090 32.220 32.500 -0.317 0.000 0.753 43 K HN 0.206 nan 8.250 nan 0.000 0.466 44 Y N 0.113 120.479 120.300 0.109 0.000 2.457 44 Y HA 0.262 4.813 4.550 0.000 0.000 0.263 44 Y C 1.453 177.344 175.900 -0.016 0.000 1.164 44 Y CA 0.264 58.421 58.100 0.094 0.000 1.274 44 Y CB 1.315 39.910 38.460 0.224 0.000 1.097 44 Y HN 0.374 nan 8.280 nan 0.000 0.523 45 G N -1.842 107.011 108.800 0.088 0.000 2.192 45 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 45 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 45 G C -0.381 174.452 174.900 -0.113 0.000 0.999 45 G CA -0.786 44.273 45.100 -0.069 0.000 0.659 45 G HN 0.198 nan 8.290 nan 0.000 0.503 46 W N 1.862 123.204 121.300 0.071 0.000 2.368 46 W HA 0.520 5.180 4.660 0.000 0.000 0.316 46 W C 1.298 177.834 176.519 0.030 0.000 1.375 46 W CA 0.524 57.913 57.345 0.073 0.000 1.261 46 W CB 0.555 30.073 29.460 0.097 0.000 1.298 46 W HN 0.494 nan 8.180 nan 0.000 0.539 47 E N 0.709 121.020 120.200 0.185 0.000 2.555 47 E HA 0.054 4.405 4.350 0.000 0.000 0.209 47 E C -0.521 176.012 176.600 -0.111 0.000 0.847 47 E CA -0.271 56.111 56.400 -0.029 0.000 1.438 47 E CB -0.141 29.431 29.700 -0.212 0.000 1.420 47 E HN 0.341 nan 8.360 nan 0.000 0.755 48 Y N 1.373 121.746 120.300 0.121 0.000 2.323 48 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 48 Y C 0.032 176.030 175.900 0.163 0.000 1.092 48 Y CA -0.944 57.191 58.100 0.058 0.000 1.150 48 Y CB 1.250 39.614 38.460 -0.160 0.000 1.200 48 Y HN 0.082 nan 8.280 nan 0.000 0.472 49 I N 4.969 125.745 120.570 0.343 0.000 2.382 49 I HA 0.305 4.475 4.170 0.000 0.000 0.285 49 I C -0.960 175.348 176.117 0.318 0.000 1.007 49 I CA -0.663 60.901 61.300 0.440 0.000 1.142 49 I CB 1.049 39.278 38.000 0.382 0.000 1.289 49 I HN 0.258 nan 8.210 nan 0.000 0.453 50 V N 7.129 127.193 119.914 0.250 0.000 2.487 50 V HA 0.413 4.533 4.120 0.000 0.000 0.298 50 V C 0.065 176.133 176.094 -0.043 0.000 1.028 50 V CA -0.808 61.486 62.300 -0.009 0.000 0.860 50 V CB 2.542 34.338 31.823 -0.045 0.000 0.991 50 V HN 0.359 nan 8.190 nan 0.000 0.427 51 V N 4.297 124.158 119.914 -0.089 0.000 2.383 51 V HA 0.273 4.393 4.120 0.000 0.000 0.275 51 V C 0.439 176.566 176.094 0.056 0.000 1.036 51 V CA -0.168 62.145 62.300 0.022 0.000 0.889 51 V CB 1.243 33.067 31.823 0.000 0.000 0.985 51 V HN 0.899 nan 8.190 nan 0.000 0.459 52 D N 2.708 123.139 120.400 0.051 0.000 2.398 52 D HA 0.266 4.906 4.640 0.000 0.000 0.264 52 D C 0.532 177.033 176.300 0.336 0.000 1.263 52 D CA -0.323 53.667 54.000 -0.018 0.000 1.037 52 D CB 1.135 41.896 40.800 -0.065 0.000 1.101 52 D HN 0.547 nan 8.370 nan 0.000 0.551 53 I N -2.249 118.482 120.570 0.268 0.000 2.993 53 I HA -0.003 4.168 4.170 0.000 0.000 0.286 53 I C 0.408 176.577 176.117 0.088 0.000 1.215 53 I CA -0.241 61.217 61.300 0.262 0.000 1.393 53 I CB 0.289 38.421 38.000 0.220 0.000 1.371 53 I HN 0.529 nan 8.210 nan 0.000 0.602 54 Q N 2.007 121.534 119.800 -0.455 0.000 2.493 54 Q HA -0.147 4.194 4.340 0.000 0.000 0.260 54 Q C 0.347 175.960 176.000 -0.645 0.000 0.873 54 Q CA 1.185 56.437 55.803 -0.918 0.000 1.150 54 Q CB -1.478 27.117 28.738 -0.238 0.000 1.393 54 Q HN 0.987 nan 8.270 nan 0.000 0.607 55 W N -0.341 120.801 121.300 -0.264 0.000 2.632 55 W HA -0.100 4.561 4.660 0.001 0.000 0.248 55 W C 0.678 177.267 176.519 0.117 0.000 1.259 55 W CA 1.086 58.516 57.345 0.141 0.000 1.288 55 W CB -0.814 28.864 29.460 0.363 0.000 1.136 55 W HN 0.460 nan 8.180 nan 0.000 0.640 56 Y N 0.137 120.403 120.300 -0.058 0.000 2.531 56 Y HA 0.491 5.041 4.550 0.000 0.000 0.249 56 Y C 0.087 175.990 175.900 0.006 0.000 1.168 56 Y CA -1.213 56.843 58.100 -0.073 0.000 1.226 56 Y CB -0.825 37.369 38.460 -0.444 0.000 1.177 56 Y HN -0.014 nan 8.280 nan 0.000 0.527 57 E N 4.106 124.265 120.200 -0.069 0.000 2.376 57 E HA 0.318 4.669 4.350 0.000 0.000 0.236 57 E C -2.690 173.965 176.600 0.090 0.000 0.962 57 E CA -2.537 53.889 56.400 0.044 0.000 0.768 57 E CB 0.942 30.616 29.700 -0.042 0.000 1.236 57 E HN 0.109 nan 8.360 nan 0.000 0.431 58 P HA 0.081 nan 4.420 nan 0.000 0.276 58 P C -0.243 177.172 177.300 0.193 0.000 1.244 58 P CA -0.357 62.835 63.100 0.153 0.000 0.801 58 P CB 1.230 33.037 31.700 0.178 0.000 1.006 59 T N -2.896 111.705 114.554 0.078 0.000 2.881 59 T HA 0.468 4.819 4.350 0.000 0.000 0.278 59 T C 1.423 175.935 174.700 -0.312 0.000 0.982 59 T CA -0.238 61.836 62.100 -0.044 0.000 0.989 59 T CB 0.710 69.534 68.868 -0.073 0.000 1.058 59 T HN 0.370 nan 8.240 nan 0.000 0.529 60 A N 1.436 123.803 122.820 -0.755 0.000 2.125 60 A HA -0.098 4.223 4.320 0.000 0.000 0.219 60 A C 2.133 179.370 177.584 -0.579 0.000 1.156 60 A CA 1.335 52.563 52.037 -1.347 0.000 0.671 60 A CB -0.968 17.417 19.000 -1.025 0.000 0.794 60 A HN 0.934 nan 8.150 nan 0.000 0.459 61 N N -0.341 118.171 118.700 -0.313 0.000 2.467 61 N HA -0.007 4.733 4.740 0.000 0.000 0.184 61 N C 0.583 176.033 175.510 -0.100 0.000 1.106 61 N CA 0.778 53.727 53.050 -0.169 0.000 0.892 61 N CB -0.247 38.168 38.487 -0.120 0.000 0.969 61 N HN 0.267 nan 8.380 nan 0.000 0.454 62 S N 0.513 116.164 115.700 -0.082 0.000 2.586 62 S HA 0.203 4.673 4.470 0.000 0.000 0.274 62 S C 1.236 175.861 174.600 0.041 0.000 1.281 62 S CA -0.412 57.785 58.200 -0.005 0.000 1.035 62 S CB 0.969 64.188 63.200 0.030 0.000 0.962 62 S HN 0.389 nan 8.310 nan 0.000 0.512 63 S N 3.382 119.104 115.700 0.037 0.000 2.561 63 S HA 0.060 4.530 4.470 0.000 0.000 0.225 63 S C 1.559 176.204 174.600 0.075 0.000 0.977 63 S CA 0.444 58.674 58.200 0.051 0.000 0.926 63 S CB -0.387 62.831 63.200 0.031 0.000 0.769 63 S HN 0.868 nan 8.310 nan 0.000 0.533 64 A N 0.073 122.945 122.820 0.086 0.000 2.239 64 A HA 0.221 4.542 4.320 0.000 0.000 0.209 64 A C 0.408 178.075 177.584 0.139 0.000 1.171 64 A CA 0.112 52.208 52.037 0.099 0.000 0.768 64 A CB -0.609 18.448 19.000 0.094 0.000 0.790 64 A HN 0.666 nan 8.150 nan 0.000 0.478 65 Y N 0.921 121.223 120.300 0.004 0.000 2.335 65 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 65 Y C -0.215 175.672 175.900 -0.022 0.000 0.987 65 Y CA -1.422 56.673 58.100 -0.007 0.000 1.140 65 Y CB 0.592 39.038 38.460 -0.024 0.000 1.173 65 Y HN 0.209 nan 8.280 nan 0.000 0.486 66 N N 8.522 127.036 118.700 -0.310 0.000 2.469 66 N HA 0.298 5.038 4.740 0.000 0.000 0.253 66 N C -2.197 172.968 175.510 -0.573 0.000 0.970 66 N CA -2.680 50.201 53.050 -0.282 0.000 0.940 66 N CB 1.710 40.126 38.487 -0.118 0.000 1.128 66 N HN 0.368 nan 8.380 nan 0.000 0.503 67 P HA -0.045 nan 4.420 nan 0.000 0.225 67 P C 0.605 177.616 177.300 -0.482 0.000 1.148 67 P CA 0.885 63.675 63.100 -0.517 0.000 0.779 67 P CB 0.043 31.483 31.700 -0.433 0.000 0.780 68 F N 0.217 120.092 119.950 -0.125 0.000 2.743 68 F HA 0.360 4.887 4.527 0.000 0.000 0.297 68 F C 1.294 177.031 175.800 -0.105 0.000 1.131 68 F CA 0.003 57.950 58.000 -0.089 0.000 1.426 68 F CB -0.186 38.780 39.000 -0.057 0.000 1.116 68 F HN -0.106 nan 8.300 nan 0.000 0.583 69 A N 0.392 123.195 122.820 -0.028 0.000 3.044 69 A HA 0.401 4.721 4.320 0.000 0.000 0.289 69 A C -2.112 175.373 177.584 -0.166 0.000 1.236 69 A CA -0.600 51.406 52.037 -0.052 0.000 0.871 69 A CB 0.106 19.107 19.000 0.002 0.000 1.424 69 A HN -0.084 nan 8.150 nan 0.000 0.564 70 P HA 0.039 nan 4.420 nan 0.000 0.224 70 P C 0.434 177.639 177.300 -0.159 0.000 1.157 70 P CA 0.553 63.401 63.100 -0.422 0.000 0.799 70 P CB 0.185 31.649 31.700 -0.393 0.000 0.809 71 L N -0.060 121.139 121.223 -0.040 0.000 2.371 71 L HA 0.189 4.530 4.340 0.000 0.000 0.272 71 L C 1.101 178.001 176.870 0.050 0.000 1.124 71 L CA -0.757 54.117 54.840 0.058 0.000 0.816 71 L CB 0.453 42.556 42.059 0.073 0.000 1.129 71 L HN -0.035 nan 8.230 nan 0.000 0.448 75 E N -0.791 119.260 120.200 -0.247 0.000 2.409 75 E HA -0.139 4.211 4.350 0.000 0.000 0.198 75 E C 0.174 176.476 176.600 -0.495 0.000 1.024 75 E CA 0.895 57.044 56.400 -0.420 0.000 0.861 75 E CB -0.426 28.927 29.700 -0.578 0.000 0.788 75 E HN 0.483 nan 8.360 nan 0.000 0.521 76 Y N 0.253 120.576 120.300 0.039 0.000 2.607 76 Y HA 0.398 4.949 4.550 0.000 0.000 0.266 76 Y C 1.413 177.372 175.900 0.099 0.000 1.178 76 Y CA -0.250 57.879 58.100 0.049 0.000 1.226 76 Y CB 0.982 39.459 38.460 0.027 0.000 1.144 76 Y HN 0.160 nan 8.280 nan 0.000 0.528 77 G N 1.066 109.955 108.800 0.148 0.000 2.137 77 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 77 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 77 G C 0.089 175.122 174.900 0.221 0.000 1.002 77 G CA -0.480 44.706 45.100 0.143 0.000 0.702 77 G HN 0.345 nan 8.290 nan 0.000 0.515 78 R N -0.160 120.446 120.500 0.175 0.000 2.229 78 R HA 0.559 4.900 4.340 0.000 0.000 0.328 78 R C 0.695 177.087 176.300 0.153 0.000 1.009 78 R CA -0.752 55.423 56.100 0.125 0.000 0.864 78 R CB 1.140 31.460 30.300 0.034 0.000 1.085 78 R HN 0.251 nan 8.270 nan 0.000 0.453 79 L N 4.427 125.731 121.223 0.134 0.000 2.456 79 L HA 0.215 4.555 4.340 0.000 0.000 0.272 79 L C 0.050 177.222 176.870 0.502 0.000 1.189 79 L CA 0.218 55.121 54.840 0.106 0.000 0.846 79 L CB 0.189 42.028 42.059 -0.367 0.000 1.111 79 L HN 0.386 nan 8.230 nan 0.000 0.475 80 L N 3.099 124.602 121.223 0.466 0.000 2.333 80 L HA 0.541 4.881 4.340 0.000 0.000 0.263 80 L C -2.410 174.735 176.870 0.458 0.000 1.014 80 L CA -2.310 52.850 54.840 0.534 0.000 0.820 80 L CB 1.991 44.233 42.059 0.304 0.000 1.352 80 L HN 0.316 nan 8.230 nan 0.000 0.421 81 P HA 0.028 nan 4.420 nan 0.000 0.265 81 P C -0.678 176.744 177.300 0.202 0.000 1.193 81 P CA -0.217 62.884 63.100 0.003 0.000 0.765 81 P CB 0.548 31.726 31.700 -0.870 0.000 0.823 82 A N 3.088 126.130 122.820 0.370 0.000 2.505 82 A HA 0.152 4.473 4.320 0.000 0.000 0.271 82 A C 1.546 179.279 177.584 0.247 0.000 1.112 82 A CA 0.378 52.580 52.037 0.275 0.000 0.781 82 A CB -0.800 18.348 19.000 0.248 0.000 1.059 82 A HN 0.663 nan 8.150 nan 0.000 0.508 83 T N 0.676 115.320 114.554 0.149 0.000 3.035 83 T HA -0.152 4.199 4.350 0.000 0.000 0.268 83 T C 1.394 176.133 174.700 0.065 0.000 1.109 83 T CA 1.005 63.169 62.100 0.107 0.000 1.119 83 T CB -0.412 68.498 68.868 0.070 0.000 0.900 83 T HN 0.790 nan 8.240 nan 0.000 0.503 84 N N 2.192 120.922 118.700 0.049 0.000 2.188 84 N HA -0.120 4.620 4.740 0.000 0.000 0.184 84 N C 1.909 177.380 175.510 -0.064 0.000 1.018 84 N CA 0.991 54.042 53.050 0.001 0.000 0.858 84 N CB -0.426 38.065 38.487 0.006 0.000 0.989 84 N HN 0.430 nan 8.380 nan 0.000 0.426 85 R N -1.095 119.338 120.500 -0.111 0.000 2.140 85 R HA 0.193 4.533 4.340 0.000 0.000 0.213 85 R C 0.019 175.972 176.300 -0.578 0.000 1.059 85 R CA 0.560 56.434 56.100 -0.377 0.000 1.000 85 R CB 0.083 30.090 30.300 -0.488 0.000 0.910 85 R HN 0.144 nan 8.270 nan 0.000 0.455 86 F N 0.685 120.662 119.950 0.045 0.000 2.449 86 F HA 0.333 4.860 4.527 0.000 0.000 0.329 86 F C -1.834 173.959 175.800 -0.011 0.000 1.245 86 F CA -2.665 55.354 58.000 0.033 0.000 1.193 86 F CB 1.579 40.611 39.000 0.053 0.000 1.425 86 F HN -0.162 nan 8.300 nan 0.000 0.544 87 P HA -0.153 nan 4.420 nan 0.000 0.220 87 P C 1.624 178.951 177.300 0.046 0.000 1.148 87 P CA 1.317 64.447 63.100 0.050 0.000 0.803 87 P CB 0.061 31.771 31.700 0.017 0.000 0.782 88 S N -0.598 115.136 115.700 0.056 0.000 2.507 88 S HA 0.031 4.501 4.470 0.000 0.000 0.235 88 S C 1.923 176.517 174.600 -0.010 0.000 0.988 88 S CA 0.769 58.983 58.200 0.022 0.000 0.944 88 S CB -1.124 62.087 63.200 0.018 0.000 0.762 88 S HN 0.130 nan 8.310 nan 0.000 0.526 89 A N 1.120 123.931 122.820 -0.015 0.000 2.167 89 A HA 0.217 4.537 4.320 0.000 0.000 0.214 89 A C 1.056 178.607 177.584 -0.054 0.000 1.151 89 A CA 0.079 52.048 52.037 -0.113 0.000 0.735 89 A CB -0.256 18.628 19.000 -0.193 0.000 0.802 89 A HN 0.532 nan 8.150 nan 0.000 0.467 90 K N -0.183 120.213 120.400 -0.006 0.000 2.230 90 K HA 0.165 4.485 4.320 0.000 0.000 0.253 90 K C -0.032 176.580 176.600 0.019 0.000 1.008 90 K CA 0.312 56.607 56.287 0.014 0.000 0.910 90 K CB 0.059 32.572 32.500 0.022 0.000 0.994 90 K HN 0.363 nan 8.250 nan 0.000 0.495 91 N N 0.078 118.796 118.700 0.030 0.000 2.725 91 N HA -0.219 4.521 4.740 0.000 0.000 0.249 91 N C 0.333 175.872 175.510 0.048 0.000 1.103 91 N CA 0.881 53.953 53.050 0.037 0.000 0.707 91 N CB -1.260 37.245 38.487 0.031 0.000 1.043 91 N HN 0.944 nan 8.380 nan 0.000 0.553 92 G N -2.270 106.565 108.800 0.059 0.000 2.175 92 G HA2 -0.224 3.737 3.960 0.000 0.000 0.244 92 G HA3 -0.224 3.737 3.960 0.000 0.000 0.244 92 G C 1.029 175.994 174.900 0.108 0.000 0.982 92 G CA 0.693 45.850 45.100 0.094 0.000 0.641 92 G HN 1.002 nan 8.290 nan 0.000 0.527 93 A N 0.029 122.879 122.820 0.050 0.000 1.968 93 A HA 0.505 4.826 4.320 0.000 0.000 0.217 93 A C 2.852 180.405 177.584 -0.052 0.000 1.169 93 A CA 2.155 54.209 52.037 0.028 0.000 0.638 93 A CB -0.720 18.276 19.000 -0.007 0.000 0.812 93 A HN 2.609 nan 8.150 nan 0.000 0.446 94 G N -1.149 107.537 108.800 -0.191 0.000 2.582 94 G HA2 -0.305 3.655 3.960 0.000 0.000 0.288 94 G HA3 -0.305 3.655 3.960 0.000 0.000 0.288 94 G C 0.303 174.642 174.900 -0.934 0.000 1.247 94 G CA 0.431 45.086 45.100 -0.742 0.000 0.972 94 G HN 0.484 nan 8.290 nan 0.000 0.557 95 F N 1.655 120.715 119.950 -1.484 0.000 2.773 95 F HA 0.253 4.781 4.527 0.000 0.000 0.304 95 F C 2.231 177.738 175.800 -0.488 0.000 1.129 95 F CA 0.922 58.394 58.000 -0.881 0.000 1.378 95 F CB 0.072 38.617 39.000 -0.758 0.000 1.095 95 F HN 0.396 nan 8.300 nan 0.000 0.565 96 K N 1.655 121.978 120.400 -0.129 0.000 2.057 96 K HA -0.109 4.211 4.320 0.000 0.000 0.207 96 K C -0.936 175.632 176.600 -0.053 0.000 1.049 96 K CA 1.619 57.928 56.287 0.038 0.000 0.931 96 K CB -1.451 31.140 32.500 0.152 0.000 0.714 96 K HN 0.069 nan 8.250 nan 0.000 0.440 97 P HA -0.110 nan 4.420 nan 0.000 0.217 97 P C 1.191 178.407 177.300 -0.139 0.000 1.150 97 P CA 0.773 63.829 63.100 -0.074 0.000 0.832 97 P CB 0.029 31.701 31.700 -0.048 0.000 0.787 98 L N 0.183 121.277 121.223 -0.215 0.000 2.056 98 L HA -0.112 4.228 4.340 0.000 0.000 0.207 98 L C 2.282 178.833 176.870 -0.531 0.000 1.078 98 L CA 2.331 56.972 54.840 -0.333 0.000 0.749 98 L CB -1.595 40.233 42.059 -0.384 0.000 0.901 98 L HN -0.006 nan 8.230 nan 0.000 0.433 99 S N -1.692 113.605 115.700 -0.671 0.000 2.383 99 S HA -0.167 4.303 4.470 0.000 0.000 0.227 99 S C 1.750 175.982 174.600 -0.615 0.000 1.026 99 S CA 1.057 58.816 58.200 -0.734 0.000 0.981 99 S CB -0.691 62.222 63.200 -0.478 0.000 0.818 99 S HN 0.480 nan 8.310 nan 0.000 0.472 100 D N 2.456 122.696 120.400 -0.266 0.000 2.097 100 D HA 0.046 4.686 4.640 0.000 0.000 0.195 100 D C 2.323 178.576 176.300 -0.079 0.000 0.989 100 D CA 1.549 55.504 54.000 -0.074 0.000 0.827 100 D CB -0.757 40.037 40.800 -0.009 0.000 0.966 100 D HN 0.551 nan 8.370 nan 0.000 0.456 101 A N 0.479 123.227 122.820 -0.120 0.000 1.933 101 A HA -0.142 4.178 4.320 0.000 0.000 0.218 101 A C 2.382 179.920 177.584 -0.078 0.000 1.175 101 A CA 0.962 52.950 52.037 -0.082 0.000 0.628 101 A CB -0.669 18.279 19.000 -0.085 0.000 0.814 101 A HN 0.217 nan 8.150 nan 0.000 0.444 102 I N -1.340 119.140 120.570 -0.150 0.000 2.252 102 I HA -0.243 3.927 4.170 0.000 0.000 0.245 102 I C 2.345 178.467 176.117 0.008 0.000 1.102 102 I CA 1.474 62.720 61.300 -0.090 0.000 1.385 102 I CB -0.540 37.393 38.000 -0.111 0.000 1.064 102 I HN 0.463 nan 8.210 nan 0.000 0.414 103 H N 0.184 119.261 119.070 0.012 0.000 2.387 103 H HA -0.163 4.393 4.556 0.000 0.000 0.299 103 H C 1.542 176.873 175.328 0.004 0.000 1.090 103 H CA 1.006 57.065 56.048 0.018 0.000 1.332 103 H CB 0.048 29.828 29.762 0.030 0.000 1.386 103 H HN 0.282 nan 8.280 nan 0.000 0.516 104 D N 0.505 120.972 120.400 0.112 0.000 2.264 104 D HA -0.076 4.564 4.640 0.000 0.000 0.208 104 D C 1.606 177.924 176.300 0.030 0.000 0.966 104 D CA 0.668 54.701 54.000 0.055 0.000 0.864 104 D CB 0.051 40.867 40.800 0.027 0.000 0.933 104 D HN 0.388 nan 8.370 nan 0.000 0.499 105 L N -0.589 120.650 121.223 0.027 0.000 2.591 105 L HA 0.178 4.519 4.340 0.000 0.000 0.228 105 L C 1.336 178.216 176.870 0.016 0.000 1.133 105 L CA 0.214 55.059 54.840 0.009 0.000 0.880 105 L CB -0.049 42.009 42.059 -0.001 0.000 1.033 105 L HN 0.059 nan 8.230 nan 0.000 0.450 106 G N 0.435 109.257 108.800 0.038 0.000 2.147 106 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 106 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 106 G C 0.029 174.948 174.900 0.032 0.000 1.005 106 G CA 0.155 45.272 45.100 0.028 0.000 0.713 106 G HN 0.253 nan 8.290 nan 0.000 0.515 107 L N -1.565 119.699 121.223 0.068 0.000 2.299 107 L HA 0.777 5.117 4.340 0.000 0.000 0.268 107 L C 0.539 177.488 176.870 0.130 0.000 1.012 107 L CA -1.233 53.641 54.840 0.057 0.000 0.816 107 L CB 1.535 43.633 42.059 0.065 0.000 1.355 107 L HN 0.003 nan 8.230 nan 0.000 0.457 108 K N 0.206 120.640 120.400 0.055 0.000 2.328 108 K HA 0.502 4.822 4.320 0.000 0.000 0.246 108 K C -1.586 175.181 176.600 0.278 0.000 0.955 108 K CA -0.563 55.810 56.287 0.144 0.000 0.817 108 K CB 2.522 34.897 32.500 -0.207 0.000 1.208 108 K HN 0.218 nan 8.250 nan 0.000 0.432 109 F N 0.783 120.853 119.950 0.200 0.000 2.444 109 F HA 0.627 5.154 4.527 0.000 0.000 0.342 109 F C -0.198 175.725 175.800 0.205 0.000 1.121 109 F CA -0.482 57.584 58.000 0.110 0.000 0.997 109 F CB 1.540 40.495 39.000 -0.076 0.000 1.130 109 F HN 0.543 nan 8.300 nan 0.000 0.454 110 G N 6.257 114.714 108.800 -0.572 0.000 2.574 110 G HA2 0.676 4.636 3.960 0.000 0.000 0.299 110 G HA3 0.676 4.636 3.960 0.000 0.000 0.299 110 G C -1.608 172.876 174.900 -0.694 0.000 1.298 110 G CA -0.917 43.977 45.100 -0.343 0.000 0.952 110 G HN 0.922 nan 8.290 nan 0.000 0.477 111 I N -2.010 118.360 120.570 -0.333 0.000 2.969 111 I HA 0.583 4.753 4.170 0.000 0.000 0.307 111 I C -1.183 175.027 176.117 0.155 0.000 1.149 111 I CA -1.194 59.963 61.300 -0.239 0.000 1.008 111 I CB 2.568 40.257 38.000 -0.519 0.000 1.232 111 I HN 0.455 nan 8.210 nan 0.000 0.435 112 H N 4.423 123.573 119.070 0.134 0.000 2.458 112 H HA 0.649 5.205 4.556 0.000 0.000 0.330 112 H C -0.474 175.088 175.328 0.391 0.000 1.111 112 H CA -0.691 55.479 56.048 0.204 0.000 1.245 112 H CB 2.609 32.478 29.762 0.178 0.000 1.456 112 H HN 0.621 nan 8.280 nan 0.000 0.488 116 G N 2.955 111.898 108.800 0.238 0.000 2.416 116 G HA2 -0.033 3.928 3.960 0.000 0.000 0.203 116 G HA3 -0.033 3.928 3.960 0.000 0.000 0.203 116 G C -1.430 173.499 174.900 0.049 0.000 1.227 116 G CA -0.269 44.908 45.100 0.128 0.000 1.041 116 G HN 0.766 nan 8.290 nan 0.000 0.546 117 I N 1.236 121.758 120.570 -0.079 0.000 2.647 117 I HA 0.596 4.766 4.170 0.000 0.000 0.295 117 I C -2.462 173.568 176.117 -0.145 0.000 1.078 117 I CA -2.736 58.436 61.300 -0.212 0.000 1.048 117 I CB 2.568 40.218 38.000 -0.585 0.000 1.239 117 I HN 0.390 nan 8.210 nan 0.000 0.421 118 P HA 0.247 nan 4.420 nan 0.000 0.268 118 P C -0.131 177.105 177.300 -0.108 0.000 1.205 118 P CA -0.151 62.865 63.100 -0.140 0.000 0.771 118 P CB 0.565 32.189 31.700 -0.126 0.000 0.858 119 R N 1.756 122.150 120.500 -0.176 0.000 2.120 119 R HA -0.210 4.130 4.340 0.000 0.000 0.234 119 R C 2.046 178.425 176.300 0.132 0.000 1.123 119 R CA 1.408 57.431 56.100 -0.128 0.000 0.975 119 R CB -0.289 29.814 30.300 -0.328 0.000 0.866 119 R HN 0.622 nan 8.270 nan 0.000 0.446 120 Q N 0.511 120.356 119.800 0.074 0.000 2.124 120 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 120 Q C 1.984 178.032 176.000 0.080 0.000 0.977 120 Q CA 1.584 57.450 55.803 0.105 0.000 0.850 120 Q CB -0.025 28.729 28.738 0.027 0.000 0.901 120 Q HN 0.380 nan 8.270 nan 0.000 0.429 121 A N -0.305 122.523 122.820 0.014 0.000 1.930 121 A HA -0.108 4.212 4.320 0.000 0.000 0.217 121 A C 2.148 179.715 177.584 -0.029 0.000 1.175 121 A CA 1.363 53.388 52.037 -0.019 0.000 0.627 121 A CB -0.516 18.440 19.000 -0.072 0.000 0.815 121 A HN 0.298 nan 8.150 nan 0.000 0.443 122 V N -1.593 118.300 119.914 -0.034 0.000 2.358 122 V HA -0.238 3.882 4.120 0.000 0.000 0.246 122 V C 2.326 178.337 176.094 -0.138 0.000 1.047 122 V CA 1.763 63.993 62.300 -0.117 0.000 1.035 122 V CB -1.019 30.732 31.823 -0.119 0.000 0.658 122 V HN 0.645 nan 8.190 nan 0.000 0.452 123 Y N 0.613 120.938 120.300 0.041 0.000 2.352 123 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 123 Y C 2.463 178.366 175.900 0.005 0.000 1.136 123 Y CA 1.209 59.326 58.100 0.028 0.000 1.227 123 Y CB -0.165 38.318 38.460 0.037 0.000 0.991 123 Y HN 0.356 nan 8.280 nan 0.000 0.545 124 E N -0.698 119.574 120.200 0.119 0.000 2.478 124 E HA -0.070 4.280 4.350 0.000 0.000 0.194 124 E C 0.166 176.778 176.600 0.019 0.000 1.045 124 E CA 0.249 56.683 56.400 0.057 0.000 0.868 124 E CB -0.038 29.682 29.700 0.034 0.000 0.885 124 E HN 0.243 nan 8.360 nan 0.000 0.505 125 N N 1.482 120.182 118.700 0.000 0.000 2.725 125 N HA -0.155 4.585 4.740 0.000 0.000 0.251 125 N C -1.296 174.203 175.510 -0.019 0.000 1.031 125 N CA 0.478 53.513 53.050 -0.025 0.000 0.720 125 N CB -1.252 37.222 38.487 -0.020 0.000 0.930 125 N HN -0.071 nan 8.380 nan 0.000 0.543 126 S N 1.288 116.977 115.700 -0.019 0.000 2.546 126 S HA 0.155 4.625 4.470 0.000 0.000 0.290 126 S C -2.027 172.588 174.600 0.026 0.000 1.290 126 S CA -0.557 57.641 58.200 -0.004 0.000 1.069 126 S CB 0.749 63.950 63.200 0.001 0.000 0.846 126 S HN 0.324 nan 8.310 nan 0.000 0.495 127 P HA 0.079 nan 4.420 nan 0.000 0.268 127 P C -0.735 176.682 177.300 0.196 0.000 1.205 127 P CA -0.253 62.921 63.100 0.123 0.000 0.771 127 P CB 0.369 32.171 31.700 0.171 0.000 0.858 128 V N 4.850 124.840 119.914 0.126 0.000 2.432 128 V HA 0.028 4.148 4.120 0.000 0.000 0.271 128 V C 0.931 177.059 176.094 0.057 0.000 1.046 128 V CA -0.599 61.781 62.300 0.133 0.000 0.945 128 V CB 0.632 32.513 31.823 0.096 0.000 0.992 128 V HN 0.435 nan 8.190 nan 0.000 0.471 129 L N 5.585 126.792 121.223 -0.026 0.000 2.513 129 L HA 0.507 4.847 4.340 0.000 0.000 0.272 129 L C 1.207 177.982 176.870 -0.157 0.000 1.187 129 L CA 1.726 56.405 54.840 -0.268 0.000 0.895 129 L CB 0.216 41.965 42.059 -0.516 0.000 1.147 129 L HN 0.980 nan 8.230 nan 0.000 0.483 130 G N 2.343 111.057 108.800 -0.143 0.000 2.143 130 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 130 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 130 G C 0.263 175.136 174.900 -0.046 0.000 0.991 130 G CA 0.386 45.433 45.100 -0.089 0.000 0.689 130 G HN 0.984 nan 8.290 nan 0.000 0.522 131 S N -1.899 113.783 115.700 -0.031 0.000 2.811 131 S HA 0.801 5.271 4.470 0.000 0.000 0.311 131 S C 1.139 175.737 174.600 -0.004 0.000 1.152 131 S CA 1.009 59.203 58.200 -0.009 0.000 0.864 131 S CB 1.467 64.671 63.200 0.007 0.000 1.226 131 S HN 1.172 nan 8.310 nan 0.000 0.541 132 T N -0.368 114.186 114.554 0.000 0.000 3.182 132 T HA 0.473 4.823 4.350 0.000 0.000 0.277 132 T C -0.126 174.576 174.700 0.003 0.000 1.013 132 T CA -0.445 61.656 62.100 0.002 0.000 0.900 132 T CB -0.075 68.792 68.868 -0.002 0.000 1.098 132 T HN 0.281 nan 8.240 nan 0.000 0.543 133 K N 1.719 122.122 120.400 0.005 0.000 2.346 133 K HA 0.671 4.992 4.320 0.000 0.000 0.238 133 K C 0.036 176.637 176.600 0.002 0.000 1.039 133 K CA -0.502 55.783 56.287 -0.003 0.000 0.861 133 K CB 1.696 34.189 32.500 -0.011 0.000 1.278 133 K HN 0.370 nan 8.250 nan 0.000 0.460 134 T N -3.634 110.910 114.554 -0.017 0.000 2.927 134 T HA 0.530 4.881 4.350 0.000 0.000 0.286 134 T C 1.193 175.852 174.700 -0.067 0.000 1.040 134 T CA -0.293 61.792 62.100 -0.024 0.000 1.010 134 T CB 1.586 70.439 68.868 -0.025 0.000 1.177 134 T HN 0.405 nan 8.240 nan 0.000 0.546 135 A N 0.648 123.414 122.820 -0.089 0.000 1.908 135 A HA -0.093 4.227 4.320 0.000 0.000 0.218 135 A C 2.414 179.908 177.584 -0.149 0.000 1.181 135 A CA 1.439 53.381 52.037 -0.158 0.000 0.627 135 A CB -0.866 18.039 19.000 -0.157 0.000 0.818 135 A HN 0.870 nan 8.150 nan 0.000 0.445 136 R N -0.411 120.017 120.500 -0.120 0.000 2.189 136 R HA -0.089 4.252 4.340 0.000 0.000 0.223 136 R C 1.604 177.836 176.300 -0.114 0.000 1.092 136 R CA 1.372 57.393 56.100 -0.132 0.000 0.989 136 R CB -0.192 30.040 30.300 -0.113 0.000 0.876 136 R HN 0.677 nan 8.270 nan 0.000 0.457 137 E N 0.352 120.497 120.200 -0.092 0.000 2.442 137 E HA -0.040 4.311 4.350 0.000 0.000 0.195 137 E C 1.587 178.139 176.600 -0.079 0.000 1.030 137 E CA 0.607 56.963 56.400 -0.075 0.000 0.869 137 E CB 0.297 29.965 29.700 -0.053 0.000 0.857 137 E HN 0.498 nan 8.360 nan 0.000 0.505 138 I N -3.816 116.694 120.570 -0.100 0.000 4.403 138 I HA 0.358 4.528 4.170 0.000 0.000 0.331 138 I C 0.803 176.857 176.117 -0.105 0.000 1.327 138 I CA -0.507 60.735 61.300 -0.098 0.000 1.175 138 I CB 0.593 38.533 38.000 -0.100 0.000 1.165 138 I HN -0.224 nan 8.210 nan 0.000 0.413 139 A N 1.431 124.176 122.820 -0.125 0.000 2.371 139 A HA 0.276 4.596 4.320 0.000 0.000 0.257 139 A C -0.577 176.983 177.584 -0.040 0.000 1.089 139 A CA -0.058 51.917 52.037 -0.104 0.000 0.794 139 A CB -0.245 18.659 19.000 -0.160 0.000 1.029 139 A HN 0.591 nan 8.150 nan 0.000 0.488 140 H N 1.895 120.890 119.070 -0.126 0.000 2.643 140 H HA 0.231 4.788 4.556 0.000 0.000 0.259 140 H C 1.119 176.344 175.328 -0.172 0.000 1.298 140 H CA 0.180 56.163 56.048 -0.108 0.000 1.301 140 H CB 0.627 30.376 29.762 -0.023 0.000 1.422 140 H HN 0.837 nan 8.280 nan 0.000 0.521 141 T N 0.529 114.911 114.554 -0.287 0.000 3.072 141 T HA -0.088 4.263 4.350 0.000 0.000 0.266 141 T C 1.313 175.826 174.700 -0.311 0.000 1.127 141 T CA 0.435 62.127 62.100 -0.679 0.000 1.107 141 T CB 0.042 68.374 68.868 -0.894 0.000 0.910 141 T HN 0.437 nan 8.240 nan 0.000 0.513 142 N N 1.293 119.832 118.700 -0.269 0.000 2.463 142 N HA 0.106 4.847 4.740 0.000 0.000 0.181 142 N C 0.348 175.735 175.510 -0.205 0.000 1.078 142 N CA 0.215 53.144 53.050 -0.202 0.000 0.902 142 N CB 0.222 38.597 38.487 -0.188 0.000 0.970 142 N HN 0.396 nan 8.380 nan 0.000 0.451 143 S N 1.095 116.626 115.700 -0.282 0.000 2.415 143 S HA 0.475 4.945 4.470 0.000 0.000 0.313 143 S C -0.035 174.583 174.600 0.028 0.000 1.067 143 S CA -0.737 57.388 58.200 -0.125 0.000 1.099 143 S CB -0.639 62.489 63.200 -0.120 0.000 0.991 143 S HN 0.225 nan 8.310 nan 0.000 0.491 144 I N 1.785 122.373 120.570 0.029 0.000 3.170 144 I HA 0.742 4.912 4.170 0.000 0.000 0.312 144 I C -0.549 175.521 176.117 -0.078 0.000 1.085 144 I CA -1.239 60.063 61.300 0.004 0.000 0.999 144 I CB 1.618 39.639 38.000 0.035 0.000 1.233 144 I HN 0.467 nan 8.210 nan 0.000 0.467 145 C N 4.070 123.257 119.300 -0.189 0.000 2.303 145 C HA 0.604 5.064 4.460 0.000 0.000 0.326 145 C C -1.313 173.497 174.990 -0.301 0.000 1.285 145 C CA -1.584 57.221 59.018 -0.355 0.000 1.675 145 C CB 1.043 28.392 27.740 -0.652 0.000 2.289 145 C HN 0.763 nan 8.230 nan 0.000 0.512 146 P HA 0.033 nan 4.420 nan 0.000 0.233 146 P C 0.851 178.202 177.300 0.086 0.000 1.167 146 P CA 1.194 64.294 63.100 -0.000 0.000 0.770 146 P CB -0.111 31.658 31.700 0.114 0.000 0.837 147 W N -1.660 119.664 121.300 0.040 0.000 3.008 147 W HA 0.425 5.086 4.660 0.000 0.000 0.355 147 W C -0.347 176.199 176.519 0.046 0.000 1.095 147 W CA -0.296 57.076 57.345 0.045 0.000 1.738 147 W CB -0.600 28.883 29.460 0.038 0.000 1.091 147 W HN -0.128 nan 8.180 nan 0.000 0.574 148 N N 1.186 119.814 118.700 -0.120 0.000 2.406 148 N HA 0.076 4.816 4.740 0.000 0.000 0.283 148 N C 0.228 175.644 175.510 -0.157 0.000 1.074 148 N CA 0.035 53.021 53.050 -0.106 0.000 0.916 148 N CB 1.742 40.076 38.487 -0.255 0.000 1.639 148 N HN -0.071 nan 8.380 nan 0.000 0.485 149 T N -1.528 112.982 114.554 -0.074 0.000 3.144 149 T HA 0.206 4.556 4.350 0.000 0.000 0.249 149 T C 0.310 174.924 174.700 -0.143 0.000 1.089 149 T CA -0.088 61.949 62.100 -0.104 0.000 0.989 149 T CB -0.052 68.786 68.868 -0.050 0.000 0.992 149 T HN 0.262 nan 8.240 nan 0.000 0.540 153 G N 0.839 109.715 108.800 0.127 0.000 2.484 153 G HA2 0.392 4.352 3.960 0.000 0.000 0.235 153 G HA3 0.392 4.352 3.960 0.000 0.000 0.235 153 G C -0.769 174.200 174.900 0.115 0.000 1.282 153 G CA -0.319 44.840 45.100 0.099 0.000 0.857 153 G HN 0.414 nan 8.290 nan 0.000 0.571 154 V N 2.428 122.413 119.914 0.118 0.000 2.465 154 V HA 0.126 4.246 4.120 0.000 0.000 0.279 154 V C 0.053 176.224 176.094 0.127 0.000 1.045 154 V CA -0.676 61.671 62.300 0.077 0.000 0.938 154 V CB 1.614 33.471 31.823 0.057 0.000 0.986 154 V HN 0.768 nan 8.190 nan 0.000 0.467 155 D N 7.666 128.092 120.400 0.043 0.000 2.352 155 D HA 0.215 4.855 4.640 0.000 0.000 0.245 155 D C -1.468 174.823 176.300 -0.015 0.000 1.224 155 D CA -2.026 51.941 54.000 -0.054 0.000 0.879 155 D CB 1.849 42.529 40.800 -0.200 0.000 1.057 155 D HN 0.260 nan 8.370 nan 0.000 0.491 156 P HA -0.055 nan 4.420 nan 0.000 0.242 156 P C 0.967 178.270 177.300 0.005 0.000 1.197 156 P CA 0.658 63.784 63.100 0.045 0.000 0.765 156 P CB -0.073 31.663 31.700 0.060 0.000 0.936 157 T N -4.562 109.969 114.554 -0.038 0.000 3.129 157 T HA 0.114 4.465 4.350 0.000 0.000 0.251 157 T C 0.801 175.478 174.700 -0.038 0.000 1.117 157 T CA 0.032 62.107 62.100 -0.042 0.000 1.034 157 T CB -0.204 68.625 68.868 -0.066 0.000 0.968 157 T HN -0.134 nan 8.240 nan 0.000 0.526 158 K N 2.441 122.819 120.400 -0.036 0.000 2.159 158 K HA 0.349 4.669 4.320 0.000 0.000 0.266 158 K C -0.162 176.430 176.600 -0.013 0.000 0.975 158 K CA -0.496 55.771 56.287 -0.033 0.000 0.865 158 K CB 2.017 34.488 32.500 -0.048 0.000 1.087 158 K HN 0.481 nan 8.250 nan 0.000 0.446 159 E N 0.324 120.515 120.200 -0.014 0.000 2.415 159 E HA 0.104 4.454 4.350 0.000 0.000 0.263 159 E C 0.585 177.183 176.600 -0.003 0.000 0.995 159 E CA 0.927 57.324 56.400 -0.006 0.000 0.915 159 E CB 0.090 29.785 29.700 -0.009 0.000 0.951 159 E HN 0.775 nan 8.360 nan 0.000 0.449 160 G N 2.849 111.656 108.800 0.011 0.000 2.213 160 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 160 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 160 G C 0.908 175.835 174.900 0.045 0.000 0.992 160 G CA 0.376 45.488 45.100 0.020 0.000 0.632 160 G HN 0.787 nan 8.290 nan 0.000 0.511 161 A N -0.038 122.810 122.820 0.047 0.000 1.873 161 A HA 0.105 4.425 4.320 0.000 0.000 0.215 161 A C 2.147 179.829 177.584 0.164 0.000 1.186 161 A CA 2.507 54.594 52.037 0.084 0.000 0.616 161 A CB -0.403 18.646 19.000 0.081 0.000 0.823 161 A HN 0.802 nan 8.150 nan 0.000 0.442 162 Q N 0.284 120.167 119.800 0.138 0.000 2.124 162 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 162 Q C 2.143 178.218 176.000 0.125 0.000 0.977 162 Q CA 2.116 58.011 55.803 0.153 0.000 0.850 162 Q CB -0.477 28.311 28.738 0.083 0.000 0.901 162 Q HN 0.545 nan 8.270 nan 0.000 0.429 163 S N -0.553 115.196 115.700 0.081 0.000 2.368 163 S HA -0.156 4.315 4.470 0.000 0.000 0.225 163 S C 1.446 176.065 174.600 0.033 0.000 1.030 163 S CA 1.123 59.348 58.200 0.042 0.000 0.999 163 S CB -0.604 62.612 63.200 0.026 0.000 0.844 163 S HN 0.577 nan 8.310 nan 0.000 0.459 164 Y N 1.188 121.456 120.300 -0.054 0.000 2.097 164 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 164 Y C 2.031 177.865 175.900 -0.110 0.000 1.152 164 Y CA 1.453 59.475 58.100 -0.129 0.000 1.136 164 Y CB -0.715 37.607 38.460 -0.230 0.000 0.975 164 Y HN 0.220 nan 8.280 nan 0.000 0.498 165 Y N 0.535 120.806 120.300 -0.048 0.000 2.224 165 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 165 Y C 2.385 178.281 175.900 -0.007 0.000 1.146 165 Y CA 1.597 59.676 58.100 -0.035 0.000 1.182 165 Y CB -0.885 37.652 38.460 0.128 0.000 0.983 165 Y HN 0.212 nan 8.280 nan 0.000 0.524 166 N N -0.367 118.400 118.700 0.111 0.000 2.104 166 N HA -0.188 4.552 4.740 0.000 0.000 0.190 166 N C 2.128 177.601 175.510 -0.062 0.000 1.024 166 N CA 1.755 54.832 53.050 0.045 0.000 0.853 166 N CB -0.812 37.678 38.487 0.005 0.000 1.008 166 N HN 0.426 nan 8.380 nan 0.000 0.424 167 S N 0.497 116.088 115.700 -0.181 0.000 2.399 167 S HA -0.018 4.453 4.470 0.000 0.000 0.231 167 S C 2.048 176.383 174.600 -0.442 0.000 1.022 167 S CA 0.578 58.606 58.200 -0.286 0.000 0.983 167 S CB -0.500 62.526 63.200 -0.289 0.000 0.803 167 S HN 0.252 nan 8.310 nan 0.000 0.480 168 L N -0.887 119.999 121.223 -0.562 0.000 2.044 168 L HA 0.077 4.418 4.340 0.000 0.000 0.205 168 L C 2.419 178.549 176.870 -1.232 0.000 1.075 168 L CA 1.359 55.636 54.840 -0.939 0.000 0.747 168 L CB -0.630 40.933 42.059 -0.827 0.000 0.903 168 L HN 0.269 nan 8.230 nan 0.000 0.435 169 F N 0.458 120.113 119.950 -0.492 0.000 2.325 169 F HA -0.119 4.409 4.527 0.000 0.000 0.299 169 F C 2.453 178.112 175.800 -0.235 0.000 1.090 169 F CA 0.894 58.738 58.000 -0.261 0.000 1.392 169 F CB -0.306 38.657 39.000 -0.062 0.000 1.053 169 F HN 0.072 nan 8.300 nan 0.000 0.521 170 E N 0.040 120.152 120.200 -0.147 0.000 2.051 170 E HA -0.231 4.119 4.350 0.000 0.000 0.192 170 E C 2.114 178.546 176.600 -0.280 0.000 0.991 170 E CA 1.151 57.455 56.400 -0.159 0.000 0.799 170 E CB -0.364 29.242 29.700 -0.156 0.000 0.748 170 E HN 0.226 nan 8.360 nan 0.000 0.449 171 L N 0.364 121.280 121.223 -0.513 0.000 2.012 171 L HA -0.209 4.131 4.340 0.000 0.000 0.210 171 L C 1.975 178.355 176.870 -0.816 0.000 1.073 171 L CA 1.759 56.146 54.840 -0.755 0.000 0.748 171 L CB -0.550 40.942 42.059 -0.946 0.000 0.891 171 L HN 0.140 nan 8.230 nan 0.000 0.431 172 Y N -0.253 119.731 120.300 -0.528 0.000 2.242 172 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 172 Y C 2.597 178.505 175.900 0.014 0.000 1.137 172 Y CA 0.578 58.545 58.100 -0.223 0.000 1.181 172 Y CB -1.681 36.702 38.460 -0.129 0.000 0.989 172 Y HN 0.281 nan 8.280 nan 0.000 0.527 173 A N 0.164 123.057 122.820 0.123 0.000 1.902 173 A HA -0.234 4.086 4.320 0.000 0.000 0.217 173 A C 2.128 179.791 177.584 0.133 0.000 1.181 173 A CA 1.711 53.836 52.037 0.146 0.000 0.623 173 A CB -0.714 18.344 19.000 0.098 0.000 0.818 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 Q N -1.590 118.231 119.800 0.034 0.000 2.224 174 Q HA -0.148 4.193 4.340 0.000 0.000 0.203 174 Q C 1.393 177.549 176.000 0.260 0.000 0.970 174 Q CA 0.992 56.840 55.803 0.075 0.000 0.865 174 Q CB -0.128 28.596 28.738 -0.024 0.000 0.922 174 Q HN 0.897 nan 8.270 nan 0.000 0.445 175 W N 0.046 121.452 121.300 0.176 0.000 3.180 175 W HA 0.245 4.905 4.660 0.000 0.000 0.254 175 W C 1.053 177.695 176.519 0.205 0.000 1.318 175 W CA 0.844 58.305 57.345 0.193 0.000 1.608 175 W CB -0.408 29.216 29.460 0.273 0.000 1.124 175 W HN 0.278 nan 8.180 nan 0.000 0.694 176 G N 0.686 109.742 108.800 0.426 0.000 2.176 176 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 176 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 176 G C 0.067 175.268 174.900 0.502 0.000 1.024 176 G CA 0.095 45.449 45.100 0.424 0.000 0.755 176 G HN 0.006 nan 8.290 nan 0.000 0.507 177 V N 0.558 120.765 119.914 0.489 0.000 2.655 177 V HA 0.224 4.345 4.120 0.000 0.000 0.300 177 V C 1.064 177.382 176.094 0.373 0.000 1.044 177 V CA 0.791 63.358 62.300 0.446 0.000 1.095 177 V CB 1.334 33.354 31.823 0.329 0.000 0.952 177 V HN 0.367 nan 8.190 nan 0.000 0.485 178 D N 2.456 123.083 120.400 0.379 0.000 2.454 178 D HA 0.163 4.803 4.640 0.000 0.000 0.214 178 D C -0.185 176.371 176.300 0.428 0.000 1.088 178 D CA 0.636 54.871 54.000 0.392 0.000 0.855 178 D CB 1.080 42.147 40.800 0.445 0.000 1.025 178 D HN 0.428 nan 8.370 nan 0.000 0.502 179 F N 1.366 121.401 119.950 0.142 0.000 2.588 179 F HA 0.385 4.912 4.527 0.000 0.000 0.314 179 F C -1.875 173.896 175.800 -0.048 0.000 1.134 179 F CA -0.781 57.232 58.000 0.021 0.000 0.961 179 F CB 1.685 40.624 39.000 -0.102 0.000 1.239 179 F HN -0.402 nan 8.300 nan 0.000 0.448 180 V N 5.821 125.474 119.914 -0.434 0.000 2.483 180 V HA 0.409 4.529 4.120 0.000 0.000 0.297 180 V C -0.772 174.955 176.094 -0.613 0.000 1.027 180 V CA -0.902 61.200 62.300 -0.330 0.000 0.855 180 V CB 1.786 33.625 31.823 0.027 0.000 0.995 180 V HN 0.705 nan 8.190 nan 0.000 0.424 181 K N 3.895 123.963 120.400 -0.554 0.000 2.213 181 K HA 0.686 5.006 4.320 0.000 0.000 0.270 181 K C -1.075 175.331 176.600 -0.323 0.000 1.002 181 K CA -0.433 55.513 56.287 -0.569 0.000 0.868 181 K CB 1.674 33.664 32.500 -0.851 0.000 1.093 181 K HN 0.483 nan 8.250 nan 0.000 0.454 182 V N 4.559 124.357 119.914 -0.194 0.000 2.383 182 V HA 0.207 4.327 4.120 0.000 0.000 0.275 182 V C -0.225 175.850 176.094 -0.031 0.000 1.036 182 V CA -0.806 61.465 62.300 -0.048 0.000 0.889 182 V CB 1.115 32.936 31.823 -0.004 0.000 0.985 182 V HN 0.828 nan 8.190 nan 0.000 0.459 183 D N 2.970 123.406 120.400 0.061 0.000 2.340 183 D HA 0.250 4.890 4.640 0.000 0.000 0.251 183 D C 0.551 176.958 176.300 0.179 0.000 1.080 183 D CA -0.042 54.057 54.000 0.166 0.000 0.971 183 D CB 1.160 42.140 40.800 0.300 0.000 1.137 183 D HN 0.767 nan 8.370 nan 0.000 0.475 184 D N -0.151 120.436 120.400 0.312 0.000 2.870 184 D HA -0.209 4.432 4.640 0.000 0.000 0.228 184 D C 0.321 176.663 176.300 0.070 0.000 1.147 184 D CA 0.239 54.351 54.000 0.186 0.000 0.757 184 D CB -0.994 39.729 40.800 -0.128 0.000 1.091 184 D HN 0.280 nan 8.370 nan 0.000 0.429 185 I N -0.647 119.994 120.570 0.118 0.000 3.939 185 I HA 0.445 4.615 4.170 0.000 0.000 0.313 185 I C 1.311 177.561 176.117 0.222 0.000 1.274 185 I CA 0.749 62.115 61.300 0.110 0.000 1.301 185 I CB 0.045 38.062 38.000 0.029 0.000 1.105 185 I HN 0.274 nan 8.210 nan 0.000 0.427 186 A N 0.867 123.789 122.820 0.170 0.000 2.296 186 A HA 0.715 5.036 4.320 0.000 0.000 0.264 186 A C 0.464 178.140 177.584 0.154 0.000 1.097 186 A CA 0.031 52.145 52.037 0.129 0.000 0.811 186 A CB -0.167 18.878 19.000 0.075 0.000 1.072 186 A HN 0.354 nan 8.150 nan 0.000 0.495 187 A N 0.663 123.490 122.820 0.013 0.000 2.451 187 A HA 0.424 4.744 4.320 0.000 0.000 0.266 187 A C 1.426 179.013 177.584 0.004 0.000 1.119 187 A CA 0.332 52.317 52.037 -0.085 0.000 0.786 187 A CB -0.361 18.545 19.000 -0.157 0.000 1.061 187 A HN 1.767 nan 8.150 nan 0.000 0.503 188 S N 2.604 118.327 115.700 0.039 0.000 2.423 188 S HA -0.062 4.408 4.470 0.000 0.000 0.231 188 S C 1.082 175.700 174.600 0.030 0.000 1.014 188 S CA 0.901 59.165 58.200 0.106 0.000 0.965 188 S CB -0.004 63.291 63.200 0.158 0.000 0.785 188 S HN 0.659 nan 8.310 nan 0.000 0.495 189 R N 0.120 120.562 120.500 -0.096 0.000 2.642 189 R HA 0.475 4.816 4.340 0.000 0.000 0.435 189 R C 0.476 176.726 176.300 -0.084 0.000 1.046 189 R CA 0.307 56.373 56.100 -0.056 0.000 1.103 189 R CB -0.363 29.806 30.300 -0.219 0.000 1.425 189 R HN 0.303 nan 8.270 nan 0.000 0.586 190 L N -0.864 120.339 121.223 -0.033 0.000 3.271 190 L HA -0.386 3.954 4.340 0.000 0.000 0.385 190 L C 1.756 178.616 176.870 -0.016 0.000 0.696 190 L CA 2.398 57.255 54.840 0.029 0.000 3.118 190 L CB -2.051 40.083 42.059 0.125 0.000 0.639 190 L HN 0.593 nan 8.230 nan 0.000 0.752 191 Y N 1.646 121.960 120.300 0.023 0.000 2.397 191 Y HA 0.326 4.877 4.550 0.000 0.000 0.292 191 Y C 1.297 177.171 175.900 -0.044 0.000 1.115 191 Y CA 0.495 58.590 58.100 -0.008 0.000 1.208 191 Y CB -0.623 37.838 38.460 0.000 0.000 1.046 191 Y HN 0.639 nan 8.280 nan 0.000 0.552 192 D N 2.749 122.860 120.400 -0.482 0.000 2.688 192 D HA 0.039 4.679 4.640 0.000 0.000 0.228 192 D C 0.048 176.040 176.300 -0.514 0.000 1.116 192 D CA 0.155 53.945 54.000 -0.349 0.000 1.023 192 D CB -0.504 40.044 40.800 -0.420 0.000 1.100 192 D HN 0.422 nan 8.370 nan 0.000 0.487 193 T N -1.741 112.591 114.554 -0.371 0.000 2.816 193 T HA 0.218 4.568 4.350 0.000 0.000 0.282 193 T C 0.413 174.798 174.700 -0.525 0.000 0.993 193 T CA -0.571 61.270 62.100 -0.431 0.000 0.994 193 T CB 1.177 69.954 68.868 -0.150 0.000 1.025 193 T HN 0.376 nan 8.240 nan 0.000 0.529 194 H N 0.892 119.977 119.070 0.024 0.000 2.779 194 H HA 0.305 4.861 4.556 0.000 0.000 0.230 194 H C 0.953 176.289 175.328 0.015 0.000 1.365 194 H CA -0.289 55.779 56.048 0.032 0.000 1.086 194 H CB -0.181 29.600 29.762 0.032 0.000 2.038 194 H HN 0.478 nan 8.280 nan 0.000 0.558 195 L N -0.270 120.999 121.223 0.076 0.000 2.056 195 L HA -0.114 4.227 4.340 0.000 0.000 0.207 195 L C 2.193 179.082 176.870 0.032 0.000 1.078 195 L CA 1.183 56.046 54.840 0.038 0.000 0.749 195 L CB 0.013 42.081 42.059 0.014 0.000 0.901 195 L HN 0.161 nan 8.230 nan 0.000 0.433 196 E N 0.086 120.314 120.200 0.046 0.000 2.152 196 E HA -0.214 4.136 4.350 0.000 0.000 0.192 196 E C 1.975 178.597 176.600 0.036 0.000 0.983 196 E CA 0.831 57.252 56.400 0.035 0.000 0.818 196 E CB 0.028 29.752 29.700 0.040 0.000 0.758 196 E HN 0.502 nan 8.360 nan 0.000 0.467 197 E N 0.533 120.773 120.200 0.067 0.000 2.106 197 E HA -0.107 4.244 4.350 0.000 0.000 0.192 197 E C 2.152 178.702 176.600 -0.082 0.000 0.984 197 E CA 0.467 56.895 56.400 0.047 0.000 0.806 197 E CB -0.012 29.755 29.700 0.113 0.000 0.750 197 E HN 0.162 nan 8.360 nan 0.000 0.458 198 I N 1.118 121.661 120.570 -0.045 0.000 2.208 198 I HA -0.250 3.921 4.170 0.000 0.000 0.245 198 I C 1.346 177.392 176.117 -0.118 0.000 1.097 198 I CA 1.012 62.256 61.300 -0.093 0.000 1.363 198 I CB -0.178 37.795 38.000 -0.045 0.000 1.051 198 I HN 0.015 nan 8.210 nan 0.000 0.413 202 Q N 1.470 121.094 119.800 -0.294 0.000 2.079 202 Q HA -0.068 4.273 4.340 0.000 0.000 0.200 202 Q C 2.036 177.897 176.000 -0.232 0.000 0.974 202 Q CA 1.568 57.220 55.803 -0.252 0.000 0.840 202 Q CB 0.033 28.675 28.738 -0.158 0.000 0.898 202 Q HN 0.400 nan 8.270 nan 0.000 0.430 203 R N 0.082 120.476 120.500 -0.176 0.000 2.096 203 R HA -0.089 4.252 4.340 0.000 0.000 0.235 203 R C 2.247 178.459 176.300 -0.147 0.000 1.127 203 R CA 1.084 57.107 56.100 -0.128 0.000 0.968 203 R CB -0.300 29.954 30.300 -0.076 0.000 0.861 203 R HN 0.199 nan 8.270 nan 0.000 0.440 204 A N 1.353 124.058 122.820 -0.193 0.000 1.873 204 A HA -0.144 4.176 4.320 0.000 0.000 0.215 204 A C 2.127 179.526 177.584 -0.309 0.000 1.186 204 A CA 1.034 52.973 52.037 -0.164 0.000 0.616 204 A CB -0.475 18.515 19.000 -0.017 0.000 0.823 204 A HN 0.304 nan 8.150 nan 0.000 0.442 205 I N -0.572 119.581 120.570 -0.696 0.000 2.286 205 I HA -0.257 3.913 4.170 0.000 0.000 0.248 205 I C 2.608 178.587 176.117 -0.231 0.000 1.115 205 I CA 1.592 62.516 61.300 -0.627 0.000 1.392 205 I CB -0.086 37.426 38.000 -0.813 0.000 1.065 205 I HN 0.327 nan 8.210 nan 0.000 0.418 206 Q N -0.088 119.592 119.800 -0.201 0.000 2.230 206 Q HA 0.013 4.354 4.340 0.000 0.000 0.202 206 Q C 2.042 178.002 176.000 -0.067 0.000 0.963 206 Q CA 1.138 56.876 55.803 -0.108 0.000 0.866 206 Q CB -0.261 28.418 28.738 -0.098 0.000 0.931 206 Q HN 0.794 nan 8.270 nan 0.000 0.452 207 A N -0.315 122.464 122.820 -0.068 0.000 2.275 207 A HA 0.037 4.357 4.320 0.000 0.000 0.212 207 A C 2.061 179.637 177.584 -0.013 0.000 1.201 207 A CA 0.628 52.644 52.037 -0.035 0.000 0.843 207 A CB -0.695 18.285 19.000 -0.034 0.000 0.873 207 A HN 0.761 nan 8.150 nan 0.000 0.492 208 C N -2.742 116.559 119.300 0.002 0.000 2.562 208 C HA 0.470 4.930 4.460 0.000 0.000 0.266 208 C C 1.877 176.888 174.990 0.035 0.000 1.382 208 C CA 0.290 59.330 59.018 0.037 0.000 1.742 208 C CB -1.171 26.636 27.740 0.111 0.000 1.812 208 C HN 1.506 nan 8.230 nan 0.000 0.559 209 G N 0.678 109.493 108.800 0.025 0.000 2.159 209 G HA2 -0.268 3.693 3.960 0.000 0.000 0.256 209 G HA3 -0.268 3.693 3.960 0.000 0.000 0.256 209 G C 0.061 174.987 174.900 0.043 0.000 0.977 209 G CA 0.466 45.582 45.100 0.027 0.000 0.652 209 G HN 0.956 nan 8.290 nan 0.000 0.531 210 R N 0.485 121.023 120.500 0.063 0.000 2.574 210 R HA 0.567 4.907 4.340 0.000 0.000 0.288 210 R C -2.078 174.274 176.300 0.087 0.000 1.004 210 R CA -1.428 54.721 56.100 0.082 0.000 0.895 210 R CB 1.422 31.792 30.300 0.117 0.000 1.191 210 R HN 0.089 nan 8.270 nan 0.000 0.444 214 L N 3.450 124.571 121.223 -0.171 0.000 2.296 214 L HA 0.890 5.230 4.340 0.000 0.000 0.286 214 L C 0.010 176.697 176.870 -0.305 0.000 1.023 214 L CA 0.460 55.147 54.840 -0.255 0.000 0.812 214 L CB 1.746 43.688 42.059 -0.196 0.000 1.223 214 L HN 0.772 nan 8.230 nan 0.000 0.421 215 S N 4.883 120.317 115.700 -0.442 0.000 2.519 215 S HA 0.712 5.182 4.470 0.000 0.000 0.309 215 S C -0.025 174.394 174.600 -0.303 0.000 1.100 215 S CA -0.671 57.315 58.200 -0.358 0.000 1.059 215 S CB 0.629 63.580 63.200 -0.416 0.000 1.008 215 S HN 0.692 nan 8.310 nan 0.000 0.478 216 L N 2.572 123.629 121.223 -0.277 0.000 2.665 216 L HA 0.649 4.989 4.340 0.000 0.000 0.201 216 L C 0.425 177.205 176.870 -0.151 0.000 1.805 216 L CA -0.670 54.043 54.840 -0.211 0.000 3.015 216 L CB 0.060 41.983 42.059 -0.228 0.000 2.866 216 L HN 0.605 nan 8.230 nan 0.000 0.765 217 S N 0.308 115.942 115.700 -0.110 0.000 2.317 217 S HA 0.332 4.802 4.470 0.000 0.000 0.144 217 S C -1.968 172.623 174.600 -0.015 0.000 1.660 217 S CA -0.972 57.196 58.200 -0.053 0.000 1.273 217 S CB 0.351 63.544 63.200 -0.012 0.000 1.330 217 S HN 0.291 nan 8.310 nan 0.000 0.395 218 P HA 0.279 nan 4.420 nan 0.000 0.241 218 P C 0.949 178.410 177.300 0.269 0.000 1.191 218 P CA 0.624 63.810 63.100 0.143 0.000 0.771 218 P CB -0.334 31.495 31.700 0.215 0.000 0.929 219 G N 1.902 110.758 108.800 0.094 0.000 2.782 219 G HA2 -0.178 3.782 3.960 0.000 0.000 0.228 219 G HA3 -0.178 3.782 3.960 0.000 0.000 0.228 219 G C -2.115 172.625 174.900 -0.267 0.000 1.372 219 G CA -0.081 45.040 45.100 0.035 0.000 0.862 219 G HN 0.078 nan 8.290 nan 0.000 0.547 220 P HA 0.342 nan 4.420 nan 0.000 0.245 220 P C 0.695 177.899 177.300 -0.161 0.000 1.206 220 P CA 1.490 64.489 63.100 -0.167 0.000 0.781 220 P CB 0.255 31.815 31.700 -0.234 0.000 0.994 221 A N 1.968 124.650 122.820 -0.231 0.000 2.306 221 A HA 0.626 4.947 4.320 0.000 0.000 0.314 221 A C -2.329 175.187 177.584 -0.112 0.000 1.164 221 A CA -1.903 50.042 52.037 -0.154 0.000 0.822 221 A CB 0.055 18.948 19.000 -0.179 0.000 1.130 221 A HN -0.011 nan 8.150 nan 0.000 0.496 222 P HA 0.308 nan 4.420 nan 0.000 0.277 222 P C -0.623 176.653 177.300 -0.040 0.000 1.240 222 P CA -0.116 62.943 63.100 -0.068 0.000 0.798 222 P CB 0.671 32.301 31.700 -0.115 0.000 0.979 223 I N 2.095 122.658 120.570 -0.013 0.000 2.471 223 I HA 0.157 4.328 4.170 0.000 0.000 0.286 223 I C 1.094 177.209 176.117 -0.003 0.000 1.079 223 I CA 0.068 61.376 61.300 0.013 0.000 1.398 223 I CB 0.141 38.167 38.000 0.045 0.000 1.403 223 I HN 0.088 nan 8.210 nan 0.000 0.530 224 K N 6.137 126.552 120.400 0.025 0.000 2.274 224 K HA 0.315 4.635 4.320 0.000 0.000 0.262 224 K C -0.996 175.674 176.600 0.116 0.000 0.961 224 K CA -0.864 55.416 56.287 -0.011 0.000 0.833 224 K CB 1.378 33.901 32.500 0.039 0.000 1.102 224 K HN 0.429 nan 8.250 nan 0.000 0.436 225 Y N -0.577 119.741 120.300 0.031 0.000 3.125 225 Y HA -0.295 4.256 4.550 0.000 0.000 0.200 225 Y C 0.403 176.331 175.900 0.046 0.000 1.373 225 Y CA 0.331 58.449 58.100 0.030 0.000 1.180 225 Y CB -2.171 36.305 38.460 0.026 0.000 1.381 225 Y HN 0.720 nan 8.280 nan 0.000 0.501 226 A N -0.519 122.388 122.820 0.144 0.000 2.561 226 A HA 0.173 4.493 4.320 0.000 0.000 0.234 226 A C 1.088 178.767 177.584 0.159 0.000 1.055 226 A CA 0.671 52.796 52.037 0.148 0.000 0.756 226 A CB 0.039 19.121 19.000 0.137 0.000 0.986 226 A HN 0.622 nan 8.150 nan 0.000 0.505 227 H N -0.533 118.635 119.070 0.162 0.000 2.465 227 H HA 0.181 4.738 4.556 0.000 0.000 0.289 227 H C 1.298 176.708 175.328 0.137 0.000 1.022 227 H CA 1.295 57.424 56.048 0.135 0.000 1.340 227 H CB -0.627 29.208 29.762 0.122 0.000 1.437 227 H HN 1.097 nan 8.280 nan 0.000 0.539 228 H N -2.106 117.093 119.070 0.216 0.000 2.567 228 H HA 0.537 5.093 4.556 0.000 0.000 0.345 228 H C 0.233 175.754 175.328 0.322 0.000 1.169 228 H CA -0.815 55.350 56.048 0.196 0.000 1.227 228 H CB 0.161 30.137 29.762 0.357 0.000 1.607 228 H HN 0.289 nan 8.280 nan 0.000 0.534 229 F N -1.562 118.419 119.950 0.051 0.000 2.965 229 F HA -0.186 4.341 4.527 0.000 0.000 0.287 229 F C 0.536 176.361 175.800 0.043 0.000 0.790 229 F CA 0.766 58.791 58.000 0.042 0.000 1.279 229 F CB -1.681 37.346 39.000 0.044 0.000 1.409 229 F HN 0.621 nan 8.300 nan 0.000 0.446 230 K N 1.159 121.649 120.400 0.148 0.000 2.339 230 K HA 0.478 4.798 4.320 0.000 0.000 0.286 230 K C 0.737 177.387 176.600 0.084 0.000 1.050 230 K CA 0.423 56.775 56.287 0.108 0.000 0.956 230 K CB 1.050 33.594 32.500 0.074 0.000 0.990 230 K HN 0.255 nan 8.250 nan 0.000 0.475 231 T N -0.963 113.643 114.554 0.087 0.000 2.930 231 T HA 0.231 4.581 4.350 0.000 0.000 0.290 231 T C 0.828 175.577 174.700 0.080 0.000 1.052 231 T CA -0.983 61.163 62.100 0.077 0.000 1.017 231 T CB 1.222 70.139 68.868 0.081 0.000 1.137 231 T HN 0.323 nan 8.240 nan 0.000 0.511 232 N N 0.669 119.420 118.700 0.085 0.000 2.149 232 N HA -0.064 4.677 4.740 0.000 0.000 0.188 232 N C 2.125 177.752 175.510 0.194 0.000 1.019 232 N CA 1.662 54.779 53.050 0.112 0.000 0.857 232 N CB -0.846 37.711 38.487 0.117 0.000 0.997 232 N HN 0.822 nan 8.380 nan 0.000 0.426 233 A N 1.165 124.091 122.820 0.177 0.000 1.898 233 A HA -0.099 4.222 4.320 0.000 0.000 0.216 233 A C 1.185 178.902 177.584 0.223 0.000 1.181 233 A CA 0.961 53.126 52.037 0.214 0.000 0.620 233 A CB -0.640 18.432 19.000 0.120 0.000 0.819 233 A HN 0.560 nan 8.150 nan 0.000 0.442 237 R N 2.506 123.112 120.500 0.178 0.000 2.235 237 R HA 0.346 4.686 4.340 0.000 0.000 0.338 237 R C 0.621 176.907 176.300 -0.025 0.000 1.087 237 R CA -0.071 56.078 56.100 0.082 0.000 0.948 237 R CB 0.113 30.452 30.300 0.065 0.000 1.099 237 R HN 0.234 nan 8.270 nan 0.000 0.483 238 I N 2.017 122.528 120.570 -0.099 0.000 2.500 238 I HA -0.089 4.081 4.170 0.000 0.000 0.252 238 I C 0.305 176.251 176.117 -0.286 0.000 1.142 238 I CA 0.969 62.077 61.300 -0.320 0.000 1.451 238 I CB 0.292 37.987 38.000 -0.508 0.000 1.093 238 I HN 0.503 nan 8.210 nan 0.000 0.430 239 T N 1.513 115.957 114.554 -0.183 0.000 2.788 239 T HA 0.244 4.594 4.350 0.000 0.000 0.296 239 T C -0.667 173.961 174.700 -0.119 0.000 1.009 239 T CA -0.570 61.428 62.100 -0.171 0.000 0.949 239 T CB 0.851 69.578 68.868 -0.235 0.000 0.946 239 T HN -0.071 nan 8.240 nan 0.000 0.453 240 D N 3.411 123.772 120.400 -0.065 0.000 2.443 240 D HA 0.196 4.836 4.640 0.000 0.000 0.221 240 D C -0.096 176.210 176.300 0.010 0.000 1.097 240 D CA -0.394 53.605 54.000 -0.002 0.000 0.865 240 D CB 0.945 41.764 40.800 0.032 0.000 1.034 240 D HN 0.415 nan 8.370 nan 0.000 0.511 241 D N 1.006 121.413 120.400 0.012 0.000 2.399 241 D HA 0.005 4.645 4.640 0.000 0.000 0.241 241 D C 0.222 176.573 176.300 0.086 0.000 1.133 241 D CA 0.003 54.004 54.000 0.001 0.000 0.890 241 D CB 0.928 41.685 40.800 -0.071 0.000 1.201 241 D HN 0.195 nan 8.370 nan 0.000 0.432 242 F N 1.727 121.619 119.950 -0.097 0.000 2.538 242 F HA 0.222 4.749 4.527 0.000 0.000 0.371 242 F C -0.507 175.175 175.800 -0.197 0.000 1.087 242 F CA 0.165 58.141 58.000 -0.040 0.000 1.250 242 F CB 0.337 39.363 39.000 0.042 0.000 1.110 242 F HN 0.301 nan 8.300 nan 0.000 0.570 243 W N 3.417 124.210 121.300 -0.846 0.000 3.039 243 W HA 0.192 4.852 4.660 0.000 0.000 0.354 243 W C -0.651 175.269 176.519 -0.999 0.000 1.206 243 W CA -0.830 56.095 57.345 -0.700 0.000 1.134 243 W CB 0.722 29.950 29.460 -0.387 0.000 1.493 243 W HN 0.422 nan 8.180 nan 0.000 0.591 244 D N 1.469 121.583 120.400 -0.476 0.000 2.662 244 D HA 0.015 4.656 4.640 0.000 0.000 0.228 244 D C -0.614 175.161 176.300 -0.876 0.000 1.093 244 D CA 0.428 53.691 54.000 -1.228 0.000 1.075 244 D CB -0.178 40.127 40.800 -0.826 0.000 1.122 244 D HN 0.151 nan 8.370 nan 0.000 0.475 245 D N 0.676 120.721 120.400 -0.592 0.000 2.788 245 D HA 0.008 4.648 4.640 0.000 0.000 0.247 245 D C 0.515 176.923 176.300 0.179 0.000 1.236 245 D CA -0.786 53.124 54.000 -0.149 0.000 0.898 245 D CB 0.880 41.594 40.800 -0.143 0.000 1.401 245 D HN 0.309 nan 8.370 nan 0.000 0.549 246 W N 3.787 125.182 121.300 0.159 0.000 2.350 246 W HA -0.248 4.412 4.660 0.000 0.000 0.289 246 W C 1.379 177.882 176.519 -0.026 0.000 1.215 246 W CA 1.854 59.312 57.345 0.188 0.000 1.236 246 W CB 0.039 29.563 29.460 0.106 0.000 1.130 246 W HN 0.511 nan 8.180 nan 0.000 0.541 247 S N 0.805 116.280 115.700 -0.375 0.000 2.399 247 S HA -0.237 4.234 4.470 0.000 0.000 0.231 247 S C 1.925 176.135 174.600 -0.650 0.000 1.022 247 S CA 1.516 59.071 58.200 -1.075 0.000 0.983 247 S CB -1.020 61.384 63.200 -1.328 0.000 0.803 247 S HN 0.374 nan 8.310 nan 0.000 0.480 248 L N 0.023 121.090 121.223 -0.260 0.000 2.109 248 L HA 0.067 4.407 4.340 0.000 0.000 0.207 248 L C 2.630 179.613 176.870 0.188 0.000 1.086 248 L CA 0.704 55.543 54.840 -0.000 0.000 0.760 248 L CB -0.610 41.475 42.059 0.044 0.000 0.910 248 L HN 0.294 nan 8.230 nan 0.000 0.437 249 L N -0.658 120.689 121.223 0.207 0.000 2.017 249 L HA -0.251 4.089 4.340 0.000 0.000 0.208 249 L C 2.506 179.305 176.870 -0.119 0.000 1.073 249 L CA 1.792 56.766 54.840 0.223 0.000 0.745 249 L CB -0.871 41.295 42.059 0.180 0.000 0.894 249 L HN 0.176 nan 8.230 nan 0.000 0.432 250 Y N 0.654 120.464 120.300 -0.817 0.000 2.114 250 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 250 Y C 1.674 177.512 175.900 -0.104 0.000 1.165 250 Y CA 1.494 59.197 58.100 -0.661 0.000 1.148 250 Y CB -0.334 37.638 38.460 -0.813 0.000 0.972 250 Y HN 0.382 nan 8.280 nan 0.000 0.504 254 E N 0.846 121.047 120.200 0.001 0.000 2.106 254 E HA -0.109 4.241 4.350 0.000 0.000 0.192 254 E C 2.171 178.765 176.600 -0.010 0.000 0.984 254 E CA 1.679 58.069 56.400 -0.017 0.000 0.806 254 E CB -0.115 29.586 29.700 0.001 0.000 0.750 254 E HN 0.147 nan 8.360 nan 0.000 0.458 255 R N 0.116 120.606 120.500 -0.018 0.000 2.096 255 R HA 0.029 4.370 4.340 0.000 0.000 0.235 255 R C 2.624 178.941 176.300 0.028 0.000 1.127 255 R CA 1.337 57.441 56.100 0.007 0.000 0.968 255 R CB -1.815 28.467 30.300 -0.029 0.000 0.861 255 R HN 0.455 nan 8.270 nan 0.000 0.440 256 C N 0.846 120.106 119.300 -0.067 0.000 2.432 256 C HA -0.080 4.381 4.460 0.000 0.000 0.277 256 C C 2.480 177.606 174.990 0.228 0.000 1.249 256 C CA 0.681 59.703 59.018 0.007 0.000 1.725 256 C CB -0.722 26.901 27.740 -0.194 0.000 2.028 256 C HN 0.537 nan 8.230 nan 0.000 0.477 257 E N 0.275 120.521 120.200 0.076 0.000 2.058 257 E HA -0.192 4.159 4.350 0.000 0.000 0.194 257 E C 2.118 178.673 176.600 -0.074 0.000 0.997 257 E CA 1.465 57.733 56.400 -0.219 0.000 0.801 257 E CB -0.207 29.128 29.700 -0.608 0.000 0.746 257 E HN 0.470 nan 8.360 nan 0.000 0.450 258 V N 0.260 120.186 119.914 0.019 0.000 2.343 258 V HA -0.234 3.886 4.120 0.000 0.000 0.247 258 V C 1.887 178.121 176.094 0.233 0.000 1.051 258 V CA 1.818 64.162 62.300 0.074 0.000 1.036 258 V CB -0.542 31.351 31.823 0.117 0.000 0.654 258 V HN 0.457 nan 8.190 nan 0.000 0.451 259 W N 1.063 122.438 121.300 0.124 0.000 2.338 259 W HA -0.161 4.499 4.660 0.000 0.000 0.304 259 W C 2.424 179.038 176.519 0.159 0.000 1.212 259 W CA 1.707 59.156 57.345 0.173 0.000 1.264 259 W CB 0.077 29.561 29.460 0.040 0.000 1.142 259 W HN 0.163 nan 8.180 nan 0.000 0.512 260 E N 0.011 120.461 120.200 0.416 0.000 2.268 260 E HA -0.130 4.220 4.350 0.000 0.000 0.195 260 E C 2.162 178.783 176.600 0.035 0.000 0.995 260 E CA 1.774 58.342 56.400 0.279 0.000 0.836 260 E CB -0.499 29.388 29.700 0.313 0.000 0.763 260 E HN 0.471 nan 8.360 nan 0.000 0.491 261 K N 0.763 121.142 120.400 -0.035 0.000 2.426 261 K HA 0.017 4.337 4.320 0.000 0.000 0.193 261 K C 0.582 177.041 176.600 -0.236 0.000 1.028 261 K CA 0.402 56.611 56.287 -0.129 0.000 1.047 261 K CB -0.502 31.903 32.500 -0.158 0.000 0.821 261 K HN 0.204 nan 8.250 nan 0.000 0.513 262 H N -0.834 118.121 119.070 -0.191 0.000 2.607 262 H HA 0.369 4.925 4.556 0.000 0.000 0.367 262 H C 1.394 176.570 175.328 -0.253 0.000 1.181 262 H CA -0.094 55.811 56.048 -0.237 0.000 1.402 262 H CB 1.235 30.794 29.762 -0.338 0.000 1.474 262 H HN 0.043 nan 8.280 nan 0.000 0.596 263 I N 0.974 121.511 120.570 -0.055 0.000 2.252 263 I HA -0.092 4.079 4.170 0.000 0.000 0.245 263 I C 1.333 177.353 176.117 -0.162 0.000 1.102 263 I CA 1.229 62.472 61.300 -0.096 0.000 1.385 263 I CB -0.434 37.528 38.000 -0.064 0.000 1.064 263 I HN 0.948 nan 8.210 nan 0.000 0.414 264 G N 0.547 109.223 108.800 -0.207 0.000 2.828 264 G HA2 -0.267 3.694 3.960 0.000 0.000 0.463 264 G HA3 -0.267 3.694 3.960 0.000 0.000 0.463 264 G C 0.432 175.233 174.900 -0.165 0.000 1.394 264 G CA 0.000 44.928 45.100 -0.288 0.000 0.862 264 G HN 0.347 nan 8.290 nan 0.000 0.540 265 T N -3.200 111.281 114.554 -0.121 0.000 3.040 265 T HA 0.544 4.894 4.350 0.000 0.000 0.266 265 T C 1.921 176.491 174.700 -0.216 0.000 1.005 265 T CA 1.354 63.408 62.100 -0.077 0.000 0.906 265 T CB 0.559 69.480 68.868 0.089 0.000 1.082 265 T HN 2.810 nan 8.240 nan 0.000 0.531 266 G N 1.224 109.883 108.800 -0.234 0.000 2.248 266 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 266 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 266 G C -0.385 174.148 174.900 -0.612 0.000 1.085 266 G CA -0.150 44.735 45.100 -0.358 0.000 0.845 266 G HN 0.804 nan 8.290 nan 0.000 0.494 267 H N -2.074 116.926 119.070 -0.118 0.000 2.771 267 H HA 0.626 5.182 4.556 0.000 0.000 0.367 267 H C 0.263 175.561 175.328 -0.049 0.000 1.172 267 H CA -0.821 55.109 56.048 -0.198 0.000 1.186 267 H CB 0.777 30.502 29.762 -0.063 0.000 1.790 267 H HN 0.353 nan 8.280 nan 0.000 0.556 268 W N 2.429 123.861 121.300 0.219 0.000 2.137 268 W HA 0.212 4.872 4.660 0.000 0.000 0.344 268 W C -2.035 174.427 176.519 -0.096 0.000 1.286 268 W CA -1.677 55.705 57.345 0.061 0.000 1.240 268 W CB -0.086 29.358 29.460 -0.028 0.000 1.141 268 W HN 0.357 nan 8.180 nan 0.000 0.579 269 P HA -0.017 nan 4.420 nan 0.000 0.282 269 P C -0.702 176.256 177.300 -0.569 0.000 1.262 269 P CA -0.059 62.461 63.100 -0.966 0.000 0.773 269 P CB 1.145 31.823 31.700 -1.703 0.000 0.879 270 D N 2.935 123.058 120.400 -0.461 0.000 2.347 270 D HA 0.104 4.744 4.640 0.000 0.000 0.235 270 D C 0.411 176.374 176.300 -0.562 0.000 1.149 270 D CA -0.386 53.379 54.000 -0.392 0.000 0.850 270 D CB 0.156 40.835 40.800 -0.201 0.000 1.061 270 D HN 0.229 nan 8.370 nan 0.000 0.487 271 C N 3.058 121.855 119.300 -0.839 0.000 2.673 271 C HA 0.596 5.056 4.460 0.000 0.000 0.264 271 C C 1.233 175.782 174.990 -0.735 0.000 1.304 271 C CA 0.502 58.793 59.018 -1.211 0.000 1.727 271 C CB -1.287 24.899 27.740 -2.591 0.000 1.932 271 C HN 0.851 nan 8.230 nan 0.000 0.563 275 P HA 0.353 nan 4.420 nan 0.000 0.247 275 P C -0.806 176.359 177.300 -0.226 0.000 1.756 275 P CA 0.061 63.018 63.100 -0.239 0.000 1.117 275 P CB 0.409 31.992 31.700 -0.195 0.000 1.869 276 L N 1.266 122.225 121.223 -0.439 0.000 2.323 276 L HA 0.714 5.055 4.340 0.000 0.000 0.265 276 L C 1.279 177.812 176.870 -0.562 0.000 1.012 276 L CA -0.487 54.114 54.840 -0.398 0.000 0.820 276 L CB 1.712 43.603 42.059 -0.279 0.000 1.334 276 L HN 0.453 nan 8.230 nan 0.000 0.427 277 G N 0.307 108.706 108.800 -0.669 0.000 2.566 277 G HA2 -0.334 3.626 3.960 0.000 0.000 0.280 277 G HA3 -0.334 3.626 3.960 0.000 0.000 0.280 277 G C -0.207 173.971 174.900 -1.204 0.000 1.225 277 G CA 0.196 44.568 45.100 -1.213 0.000 0.966 277 G HN 0.881 nan 8.290 nan 0.000 0.560 278 H N 1.257 119.871 119.070 -0.760 0.000 2.782 278 H HA 0.551 5.107 4.556 0.000 0.000 0.285 278 H C 0.803 175.986 175.328 -0.241 0.000 1.093 278 H CA -0.171 55.693 56.048 -0.307 0.000 1.410 278 H CB -0.209 29.552 29.762 -0.002 0.000 1.439 278 H HN 0.639 nan 8.280 nan 0.000 0.469 279 I N 0.173 120.664 120.570 -0.132 0.000 3.145 279 I HA 0.562 4.732 4.170 0.000 0.000 0.313 279 I C 0.714 176.730 176.117 -0.169 0.000 1.122 279 I CA -0.731 60.446 61.300 -0.205 0.000 0.987 279 I CB 2.051 39.985 38.000 -0.110 0.000 1.236 279 I HN 0.707 nan 8.210 nan 0.000 0.453 280 G N 1.870 110.562 108.800 -0.181 0.000 2.160 280 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 280 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 280 G C 0.438 175.219 174.900 -0.197 0.000 1.008 280 G CA 0.598 45.582 45.100 -0.194 0.000 0.724 280 G HN 0.725 nan 8.290 nan 0.000 0.514 281 I N -0.838 119.561 120.570 -0.285 0.000 2.202 281 I HA 0.008 4.179 4.170 0.000 0.000 0.242 281 I C 1.743 177.804 176.117 -0.093 0.000 1.091 281 I CA 1.274 62.450 61.300 -0.206 0.000 1.368 281 I CB -0.097 37.712 38.000 -0.317 0.000 1.058 281 I HN 0.148 nan 8.210 nan 0.000 0.410 282 R N 0.337 120.777 120.500 -0.100 0.000 2.576 282 R HA 0.465 4.805 4.340 0.000 0.000 0.283 282 R C -1.066 175.137 176.300 -0.161 0.000 1.493 282 R CA -0.060 56.000 56.100 -0.067 0.000 1.170 282 R CB 1.744 32.060 30.300 0.028 0.000 1.189 282 R HN -0.014 nan 8.270 nan 0.000 0.542 283 S N 1.121 116.707 115.700 -0.191 0.000 2.562 283 S HA 0.247 4.718 4.470 0.000 0.000 0.274 283 S C 0.028 174.494 174.600 -0.224 0.000 1.160 283 S CA -0.606 57.436 58.200 -0.263 0.000 0.933 283 S CB 1.655 64.691 63.200 -0.273 0.000 1.100 283 S HN 0.363 nan 8.310 nan 0.000 0.468 284 V N 1.198 120.995 119.914 -0.195 0.000 3.432 284 V HA 0.439 4.559 4.120 0.000 0.000 0.298 284 V C 0.775 176.797 176.094 -0.121 0.000 1.464 284 V CA 0.679 62.895 62.300 -0.139 0.000 1.046 284 V CB 0.503 32.281 31.823 -0.075 0.000 0.887 284 V HN 0.808 nan 8.190 nan 0.000 0.441 285 D N 0.707 121.040 120.400 -0.112 0.000 2.398 285 D HA 0.252 4.892 4.640 0.000 0.000 0.210 285 D C 0.925 177.013 176.300 -0.354 0.000 1.094 285 D CA 0.722 54.703 54.000 -0.032 0.000 0.839 285 D CB 0.941 41.930 40.800 0.316 0.000 0.963 285 D HN 0.506 nan 8.370 nan 0.000 0.506 286 G N 1.314 109.621 108.800 -0.823 0.000 2.521 286 G HA2 0.456 4.416 3.960 0.000 0.000 0.323 286 G HA3 0.456 4.416 3.960 0.000 0.000 0.323 286 G C -2.083 172.293 174.900 -0.874 0.000 1.211 286 G CA -1.312 42.791 45.100 -1.663 0.000 0.979 286 G HN -0.109 nan 8.290 nan 0.000 0.490 287 P HA 0.285 nan 4.420 nan 0.000 0.236 287 P C 0.335 177.443 177.300 -0.319 0.000 1.709 287 P CA 0.281 63.133 63.100 -0.413 0.000 0.942 287 P CB 0.312 31.817 31.700 -0.325 0.000 1.615 288 G N -1.652 106.941 108.800 -0.344 0.000 2.321 288 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 288 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 288 G C -0.742 174.019 174.900 -0.231 0.000 1.287 288 G CA -0.164 44.797 45.100 -0.233 0.000 0.846 288 G HN 0.245 nan 8.290 nan 0.000 0.508 289 G N -1.377 107.331 108.800 -0.154 0.000 2.890 289 G HA2 0.488 4.448 3.960 0.000 0.000 0.189 289 G HA3 0.488 4.448 3.960 0.000 0.000 0.189 289 G C -0.789 174.056 174.900 -0.092 0.000 1.342 289 G CA 0.118 45.141 45.100 -0.127 0.000 1.026 289 G HN 0.617 nan 8.290 nan 0.000 0.579 290 D N 0.974 121.348 120.400 -0.042 0.000 2.451 290 D HA 0.187 4.827 4.640 0.000 0.000 0.254 290 D C 0.549 176.901 176.300 0.087 0.000 1.204 290 D CA 0.350 54.370 54.000 0.032 0.000 0.896 290 D CB 0.049 40.891 40.800 0.069 0.000 1.136 290 D HN 0.553 nan 8.370 nan 0.000 0.499 291 R N 2.476 123.068 120.500 0.154 0.000 2.712 291 R HA 0.270 4.610 4.340 0.000 0.000 0.272 291 R C -0.946 175.506 176.300 0.253 0.000 1.032 291 R CA -1.120 55.068 56.100 0.148 0.000 0.874 291 R CB 0.526 30.851 30.300 0.042 0.000 1.256 291 R HN 0.336 nan 8.270 nan 0.000 0.468 292 W N 2.559 123.860 121.300 0.002 0.000 2.251 292 W HA 0.160 4.820 4.660 0.000 0.000 0.329 292 W C 0.125 176.644 176.519 0.000 0.000 1.234 292 W CA 0.375 57.725 57.345 0.008 0.000 1.228 292 W CB 1.769 31.213 29.460 -0.026 0.000 1.135 292 W HN 0.706 nan 8.180 nan 0.000 0.576 293 T N 4.237 118.591 114.554 -0.334 0.000 2.923 293 T HA -0.107 4.244 4.350 0.000 0.000 0.304 293 T C 1.403 176.100 174.700 -0.006 0.000 1.044 293 T CA 0.689 62.675 62.100 -0.191 0.000 1.141 293 T CB 0.447 69.183 68.868 -0.221 0.000 1.023 293 T HN 0.554 nan 8.240 nan 0.000 0.533 294 R N 2.481 122.921 120.500 -0.100 0.000 2.276 294 R HA 0.105 4.445 4.340 0.000 0.000 0.203 294 R C 0.193 176.527 176.300 0.058 0.000 1.017 294 R CA 0.114 56.186 56.100 -0.047 0.000 1.010 294 R CB 0.082 30.304 30.300 -0.130 0.000 0.900 294 R HN 0.465 nan 8.270 nan 0.000 0.469 295 F N 1.630 121.620 119.950 0.067 0.000 2.484 295 F HA 0.003 4.530 4.527 0.000 0.000 0.360 295 F C 1.507 177.358 175.800 0.085 0.000 1.101 295 F CA -0.763 57.296 58.000 0.099 0.000 1.251 295 F CB 0.398 39.462 39.000 0.106 0.000 1.132 295 F HN -0.027 nan 8.300 nan 0.000 0.570 296 T N 0.338 115.059 114.554 0.278 0.000 2.766 296 T HA 0.153 4.503 4.350 0.000 0.000 0.295 296 T C 1.309 176.053 174.700 0.074 0.000 1.024 296 T CA -0.639 61.522 62.100 0.101 0.000 1.018 296 T CB 0.710 69.590 68.868 0.020 0.000 1.002 296 T HN 0.631 nan 8.240 nan 0.000 0.532 297 K N 0.287 120.638 120.400 -0.081 0.000 2.063 297 K HA -0.138 4.183 4.320 0.000 0.000 0.208 297 K C 1.927 178.548 176.600 0.035 0.000 1.048 297 K CA 1.756 57.966 56.287 -0.129 0.000 0.928 297 K CB -0.232 31.887 32.500 -0.635 0.000 0.713 297 K HN 0.583 nan 8.250 nan 0.000 0.442 298 D N 0.906 121.295 120.400 -0.018 0.000 2.123 298 D HA -0.154 4.486 4.640 0.000 0.000 0.196 298 D C 1.743 178.071 176.300 0.047 0.000 0.992 298 D CA 1.248 55.255 54.000 0.011 0.000 0.833 298 D CB -0.076 40.715 40.800 -0.015 0.000 0.954 298 D HN 0.291 nan 8.370 nan 0.000 0.455 299 E N 0.320 120.547 120.200 0.045 0.000 2.077 299 E HA -0.172 4.179 4.350 0.000 0.000 0.193 299 E C 2.213 178.721 176.600 -0.153 0.000 0.989 299 E CA 0.711 57.112 56.400 0.001 0.000 0.800 299 E CB -0.036 29.683 29.700 0.031 0.000 0.746 299 E HN 0.385 nan 8.360 nan 0.000 0.452 300 Q N 0.410 120.183 119.800 -0.046 0.000 2.050 300 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 300 Q C 2.346 178.305 176.000 -0.069 0.000 0.980 300 Q CA 1.130 56.922 55.803 -0.019 0.000 0.840 300 Q CB -0.127 28.747 28.738 0.228 0.000 0.898 300 Q HN 0.309 nan 8.270 nan 0.000 0.424 301 L N 0.232 121.415 121.223 -0.067 0.000 2.093 301 L HA -0.095 4.245 4.340 0.000 0.000 0.208 301 L C 1.466 178.363 176.870 0.044 0.000 1.085 301 L CA 0.450 55.168 54.840 -0.204 0.000 0.755 301 L CB -0.589 41.245 42.059 -0.374 0.000 0.904 301 L HN 0.175 nan 8.230 nan 0.000 0.435 306 L N 0.969 122.383 121.223 0.318 0.000 2.056 306 L HA 0.190 4.531 4.340 0.000 0.000 0.207 306 L C 1.936 178.716 176.870 -0.150 0.000 1.078 306 L CA 1.725 56.509 54.840 -0.094 0.000 0.749 306 L CB -0.575 41.141 42.059 -0.572 0.000 0.901 306 L HN 0.336 nan 8.230 nan 0.000 0.433 307 W N -0.362 120.733 121.300 -0.342 0.000 2.358 307 W HA -0.232 4.429 4.660 0.000 0.000 0.303 307 W C 2.444 178.805 176.519 -0.264 0.000 1.208 307 W CA 0.852 58.005 57.345 -0.319 0.000 1.274 307 W CB -0.297 29.026 29.460 -0.229 0.000 1.138 307 W HN 0.402 nan 8.180 nan 0.000 0.515 308 A N 0.394 123.244 122.820 0.049 0.000 1.858 308 A HA -0.219 4.101 4.320 0.000 0.000 0.216 308 A C 1.801 179.261 177.584 -0.207 0.000 1.190 308 A CA 1.710 53.696 52.037 -0.085 0.000 0.617 308 A CB -1.002 17.948 19.000 -0.083 0.000 0.827 308 A HN 0.212 nan 8.150 nan 0.000 0.443 309 I N 0.007 120.468 120.570 -0.181 0.000 2.676 309 I HA -0.171 3.999 4.170 0.000 0.000 0.259 309 I C 2.068 178.027 176.117 -0.265 0.000 1.194 309 I CA 1.370 62.556 61.300 -0.190 0.000 1.473 309 I CB 0.033 38.018 38.000 -0.025 0.000 1.096 309 I HN 0.600 nan 8.210 nan 0.000 0.443 310 C N -0.674 118.415 119.300 -0.352 0.000 2.855 310 C HA 0.320 4.781 4.460 0.000 0.000 0.279 310 C C 0.884 175.783 174.990 -0.153 0.000 1.270 310 C CA -0.351 58.497 59.018 -0.284 0.000 1.702 310 C CB -1.249 26.197 27.740 -0.490 0.000 1.949 310 C HN 0.598 nan 8.230 nan 0.000 0.618 311 H N 0.610 119.586 119.070 -0.157 0.000 2.886 311 H HA -0.141 4.416 4.556 0.000 0.000 0.294 311 H C 0.575 175.715 175.328 -0.314 0.000 1.246 311 H CA 1.200 57.117 56.048 -0.218 0.000 1.142 311 H CB -1.867 27.872 29.762 -0.037 0.000 1.358 311 H HN 0.694 nan 8.280 nan 0.000 0.406 312 S N 1.356 116.900 115.700 -0.260 0.000 2.564 312 S HA 0.277 4.748 4.470 0.000 0.000 0.278 312 S C -1.970 172.465 174.600 -0.276 0.000 1.333 312 S CA -0.932 57.059 58.200 -0.348 0.000 1.048 312 S CB 0.959 63.781 63.200 -0.630 0.000 0.900 312 S HN 0.064 nan 8.310 nan 0.000 0.505 313 P HA 0.092 nan 4.420 nan 0.000 0.266 313 P C -0.636 176.639 177.300 -0.043 0.000 1.193 313 P CA 0.241 63.233 63.100 -0.179 0.000 0.770 313 P CB 0.307 31.953 31.700 -0.090 0.000 0.836 317 G N 2.715 111.210 108.800 -0.509 0.000 3.159 317 G HA2 0.408 4.368 3.960 0.000 0.000 0.232 317 G HA3 0.408 4.368 3.960 0.000 0.000 0.232 317 G C 0.499 175.172 174.900 -0.377 0.000 1.116 317 G CA 0.247 45.091 45.100 -0.426 0.000 0.767 317 G HN 0.969 nan 8.290 nan 0.000 0.547 318 G N 0.120 108.586 108.800 -0.557 0.000 2.537 318 G HA2 0.408 4.369 3.960 0.000 0.000 0.273 318 G HA3 0.408 4.369 3.960 0.000 0.000 0.273 318 G C -0.431 174.679 174.900 0.351 0.000 1.189 318 G CA -0.406 44.594 45.100 -0.167 0.000 0.881 318 G HN 0.091 nan 8.290 nan 0.000 0.535 319 E N 0.966 121.240 120.200 0.124 0.000 1.944 319 E HA 0.111 4.462 4.350 0.000 0.000 0.272 319 E C 1.419 178.044 176.600 0.041 0.000 1.195 319 E CA -0.156 56.321 56.400 0.129 0.000 0.926 319 E CB 0.135 29.830 29.700 -0.008 0.000 1.051 319 E HN 0.352 nan 8.360 nan 0.000 0.404 320 L N 3.690 124.837 121.223 -0.126 0.000 2.081 320 L HA -0.218 4.122 4.340 0.000 0.000 0.212 320 L C 2.133 178.475 176.870 -0.881 0.000 1.080 320 L CA 1.340 55.804 54.840 -0.627 0.000 0.754 320 L CB -0.185 41.335 42.059 -0.899 0.000 0.893 320 L HN 0.518 nan 8.230 nan 0.000 0.433 321 R N -0.381 119.837 120.500 -0.471 0.000 2.237 321 R HA -0.113 4.227 4.340 0.000 0.000 0.219 321 R C 0.830 177.089 176.300 -0.068 0.000 1.080 321 R CA 0.854 56.816 56.100 -0.231 0.000 0.995 321 R CB -0.105 30.180 30.300 -0.026 0.000 0.875 321 R HN 0.331 nan 8.270 nan 0.000 0.462 322 D N -0.045 120.353 120.400 -0.005 0.000 2.342 322 D HA 0.036 4.676 4.640 0.000 0.000 0.221 322 D C -0.301 176.133 176.300 0.224 0.000 1.101 322 D CA 0.079 54.173 54.000 0.158 0.000 0.837 322 D CB -0.053 40.942 40.800 0.325 0.000 0.938 322 D HN 0.025 nan 8.370 nan 0.000 0.508 323 N N 2.320 121.063 118.700 0.071 0.000 2.395 323 N HA -0.001 4.739 4.740 0.000 0.000 0.246 323 N C 0.190 175.848 175.510 0.246 0.000 1.246 323 N CA 0.346 53.497 53.050 0.168 0.000 0.879 323 N CB 0.765 39.228 38.487 -0.040 0.000 1.098 323 N HN 0.175 nan 8.380 nan 0.000 0.444 324 D N -1.525 119.089 120.400 0.358 0.000 2.549 324 D HA 0.100 4.740 4.640 0.000 0.000 0.270 324 D C 0.781 177.189 176.300 0.181 0.000 1.181 324 D CA -0.564 53.562 54.000 0.210 0.000 1.070 324 D CB 0.069 40.960 40.800 0.152 0.000 1.154 324 D HN 0.307 nan 8.370 nan 0.000 0.602 325 E N -0.604 119.681 120.200 0.142 0.000 2.077 325 E HA -0.147 4.203 4.350 0.000 0.000 0.193 325 E C 1.624 178.315 176.600 0.150 0.000 0.989 325 E CA 1.456 57.923 56.400 0.112 0.000 0.800 325 E CB -0.787 28.969 29.700 0.094 0.000 0.746 325 E HN 0.613 nan 8.360 nan 0.000 0.452 326 W N 1.076 122.416 121.300 0.068 0.000 2.317 326 W HA -0.237 4.423 4.660 0.000 0.000 0.318 326 W C 2.024 178.604 176.519 0.102 0.000 1.227 326 W CA 2.439 59.831 57.345 0.078 0.000 1.269 326 W CB -0.990 28.522 29.460 0.087 0.000 1.155 326 W HN 0.363 nan 8.180 nan 0.000 0.484 327 T N 2.140 116.803 114.554 0.181 0.000 2.777 327 T HA -0.237 4.113 4.350 0.000 0.000 0.266 327 T C 1.752 176.398 174.700 -0.090 0.000 1.040 327 T CA 1.622 63.760 62.100 0.063 0.000 1.141 327 T CB -0.716 68.336 68.868 0.307 0.000 0.868 327 T HN 0.117 nan 8.240 nan 0.000 0.444 328 L N 2.082 123.270 121.223 -0.059 0.000 2.083 328 L HA -0.045 4.295 4.340 0.000 0.000 0.209 328 L C 2.549 179.329 176.870 -0.149 0.000 1.083 328 L CA 1.957 56.730 54.840 -0.112 0.000 0.752 328 L CB -0.909 41.113 42.059 -0.062 0.000 0.899 328 L HN 0.335 nan 8.230 nan 0.000 0.433 329 S N -1.167 114.437 115.700 -0.160 0.000 2.423 329 S HA -0.148 4.323 4.470 0.000 0.000 0.231 329 S C 1.999 176.512 174.600 -0.144 0.000 1.014 329 S CA 1.137 59.243 58.200 -0.157 0.000 0.965 329 S CB -0.900 62.210 63.200 -0.150 0.000 0.785 329 S HN 0.518 nan 8.310 nan 0.000 0.495 330 L N 0.380 121.441 121.223 -0.269 0.000 2.265 330 L HA 0.082 4.422 4.340 0.000 0.000 0.215 330 L C 1.996 178.948 176.870 0.136 0.000 1.117 330 L CA 0.900 55.689 54.840 -0.086 0.000 0.782 330 L CB -0.468 41.449 42.059 -0.237 0.000 0.914 330 L HN 0.384 nan 8.230 nan 0.000 0.441 331 L N -1.183 120.043 121.223 0.005 0.000 2.590 331 L HA 0.056 4.397 4.340 0.000 0.000 0.227 331 L C 1.523 178.432 176.870 0.065 0.000 1.099 331 L CA 0.577 55.465 54.840 0.080 0.000 0.872 331 L CB -0.103 41.764 42.059 -0.321 0.000 1.088 331 L HN 0.280 nan 8.230 nan 0.000 0.479 332 T N -4.857 109.578 114.554 -0.198 0.000 3.200 332 T HA 0.122 4.472 4.350 0.000 0.000 0.284 332 T C 0.451 174.887 174.700 -0.440 0.000 1.009 332 T CA -0.409 61.272 62.100 -0.699 0.000 0.907 332 T CB -0.231 68.156 68.868 -0.802 0.000 1.120 332 T HN -0.020 nan 8.240 nan 0.000 0.534 333 N N 1.803 120.396 118.700 -0.178 0.000 2.439 333 N HA 0.258 4.998 4.740 0.000 0.000 0.243 333 N C 1.213 176.631 175.510 -0.154 0.000 1.088 333 N CA 0.622 53.579 53.050 -0.154 0.000 0.940 333 N CB 1.357 39.705 38.487 -0.232 0.000 1.180 333 N HN 0.621 nan 8.380 nan 0.000 0.505 334 E N 2.827 122.995 120.200 -0.053 0.000 2.150 334 E HA -0.085 4.265 4.350 0.000 0.000 0.193 334 E C 1.729 178.272 176.600 -0.094 0.000 0.985 334 E CA 1.262 57.665 56.400 0.005 0.000 0.814 334 E CB -0.916 28.843 29.700 0.098 0.000 0.752 334 E HN 0.738 nan 8.360 nan 0.000 0.466 335 G N 0.675 109.387 108.800 -0.147 0.000 2.421 335 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 335 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 335 G C 1.684 176.392 174.900 -0.321 0.000 1.171 335 G CA 1.098 46.081 45.100 -0.194 0.000 0.775 335 G HN 0.427 nan 8.290 nan 0.000 0.543 336 I N 0.909 121.210 120.570 -0.449 0.000 2.179 336 I HA -0.058 4.112 4.170 0.000 0.000 0.242 336 I C 2.857 178.778 176.117 -0.327 0.000 1.088 336 I CA 0.831 61.821 61.300 -0.516 0.000 1.357 336 I CB -1.113 36.397 38.000 -0.817 0.000 1.051 336 I HN 0.161 nan 8.210 nan 0.000 0.409 337 L N -0.005 121.074 121.223 -0.241 0.000 2.083 337 L HA -0.191 4.149 4.340 0.000 0.000 0.209 337 L C 2.699 179.460 176.870 -0.183 0.000 1.083 337 L CA 1.359 56.087 54.840 -0.186 0.000 0.752 337 L CB -0.604 41.377 42.059 -0.130 0.000 0.899 337 L HN 0.243 nan 8.230 nan 0.000 0.433 338 S N 0.233 115.828 115.700 -0.175 0.000 2.402 338 S HA -0.120 4.350 4.470 0.000 0.000 0.229 338 S C 1.947 176.428 174.600 -0.199 0.000 1.021 338 S CA 0.842 58.953 58.200 -0.148 0.000 0.974 338 S CB -0.196 62.939 63.200 -0.107 0.000 0.800 338 S HN 0.301 nan 8.310 nan 0.000 0.484 339 I N 2.144 122.509 120.570 -0.341 0.000 2.142 339 I HA -0.193 3.977 4.170 0.000 0.000 0.240 339 I C 2.732 178.713 176.117 -0.227 0.000 1.078 339 I CA 1.533 62.580 61.300 -0.421 0.000 1.343 339 I CB -0.562 37.088 38.000 -0.585 0.000 1.046 339 I HN 0.449 nan 8.210 nan 0.000 0.405 340 N N 0.471 119.052 118.700 -0.198 0.000 2.166 340 N HA -0.205 4.535 4.740 0.000 0.000 0.186 340 N C 1.777 177.287 175.510 -0.000 0.000 1.019 340 N CA 1.327 54.308 53.050 -0.115 0.000 0.856 340 N CB 0.170 38.560 38.487 -0.161 0.000 0.993 340 N HN 0.403 nan 8.380 nan 0.000 0.426 341 Q N -0.511 119.240 119.800 -0.082 0.000 2.391 341 Q HA 0.125 4.465 4.340 0.000 0.000 0.211 341 Q C 0.911 176.885 176.000 -0.043 0.000 0.908 341 Q CA 0.533 56.270 55.803 -0.110 0.000 0.920 341 Q CB 0.617 29.274 28.738 -0.135 0.000 1.056 341 Q HN 0.277 nan 8.270 nan 0.000 0.523 342 K N 0.094 120.506 120.400 0.020 0.000 2.502 342 K HA 0.142 4.462 4.320 0.000 0.000 0.211 342 K C 0.874 177.546 176.600 0.121 0.000 1.259 342 K CA 0.165 56.480 56.287 0.047 0.000 0.983 342 K CB 1.012 33.523 32.500 0.017 0.000 1.054 342 K HN 0.101 nan 8.250 nan 0.000 0.572 343 S N 1.306 117.110 115.700 0.173 0.000 2.593 343 S HA 0.425 4.896 4.470 0.000 0.000 0.269 343 S C 0.580 175.365 174.600 0.308 0.000 1.334 343 S CA -0.552 57.762 58.200 0.189 0.000 1.015 343 S CB 1.118 64.356 63.200 0.064 0.000 0.912 343 S HN 0.031 nan 8.310 nan 0.000 0.541 344 V N -0.512 119.547 119.914 0.241 0.000 3.158 344 V HA 0.645 4.766 4.120 0.000 0.000 0.311 344 V C 0.462 176.678 176.094 0.204 0.000 1.181 344 V CA -1.406 61.041 62.300 0.244 0.000 1.054 344 V CB 0.529 32.451 31.823 0.165 0.000 1.085 344 V HN 1.117 nan 8.190 nan 0.000 0.446 345 L N -1.158 120.178 121.223 0.189 0.000 4.232 345 L HA -0.183 4.157 4.340 0.000 0.000 0.415 345 L C 0.187 177.162 176.870 0.174 0.000 1.168 345 L CA 0.522 55.456 54.840 0.156 0.000 0.966 345 L CB -1.743 40.390 42.059 0.124 0.000 2.052 345 L HN 1.014 nan 8.230 nan 0.000 0.887 346 N N 2.342 121.168 118.700 0.211 0.000 2.411 346 N HA 0.306 5.046 4.740 0.000 0.000 0.265 346 N C 0.229 175.906 175.510 0.279 0.000 1.266 346 N CA 0.390 53.573 53.050 0.222 0.000 0.889 346 N CB 0.365 38.950 38.487 0.164 0.000 1.069 346 N HN 0.369 nan 8.380 nan 0.000 0.476 347 R N 0.985 121.662 120.500 0.295 0.000 2.629 347 R HA 0.344 4.684 4.340 0.000 0.000 0.266 347 R C -1.627 174.638 176.300 -0.058 0.000 1.051 347 R CA -0.902 55.288 56.100 0.150 0.000 0.895 347 R CB 0.510 30.858 30.300 0.081 0.000 1.246 347 R HN 0.296 nan 8.270 nan 0.000 0.459 348 F N 3.112 122.669 119.950 -0.655 0.000 2.456 348 F HA 0.250 4.778 4.527 0.000 0.000 0.358 348 F C 0.185 175.697 175.800 -0.480 0.000 1.095 348 F CA -0.031 57.274 58.000 -1.158 0.000 1.216 348 F CB 1.324 39.623 39.000 -1.168 0.000 1.125 348 F HN 0.372 nan 8.300 nan 0.000 0.549 349 V N 5.848 125.175 119.914 -0.978 0.000 2.627 349 V HA 0.073 4.193 4.120 0.000 0.000 0.239 349 V C -0.745 174.939 176.094 -0.682 0.000 1.077 349 V CA 0.864 62.805 62.300 -0.598 0.000 1.103 349 V CB -0.358 31.306 31.823 -0.265 0.000 0.802 349 V HN 0.764 nan 8.190 nan 0.000 0.482 350 Y N -0.601 119.179 120.300 -0.866 0.000 2.604 350 Y HA 0.781 5.331 4.550 0.000 0.000 0.331 350 Y C -0.951 174.818 175.900 -0.219 0.000 1.158 350 Y CA -2.322 55.458 58.100 -0.533 0.000 1.056 350 Y CB 1.131 39.490 38.460 -0.167 0.000 1.330 350 Y HN 0.075 nan 8.280 nan 0.000 0.457 351 R N 2.272 123.014 120.500 0.404 0.000 2.533 351 R HA 0.597 4.938 4.340 0.000 0.000 0.288 351 R C -1.986 174.517 176.300 0.339 0.000 1.039 351 R CA -0.481 55.917 56.100 0.496 0.000 0.909 351 R CB 1.919 32.538 30.300 0.532 0.000 1.195 351 R HN 0.981 nan 8.270 nan 0.000 0.438 352 E N 3.377 123.753 120.200 0.293 0.000 2.317 352 E HA 0.108 4.459 4.350 0.000 0.000 0.270 352 E C -1.103 175.573 176.600 0.128 0.000 0.899 352 E CA -0.374 56.112 56.400 0.144 0.000 0.814 352 E CB 1.178 30.889 29.700 0.019 0.000 1.296 352 E HN 0.730 nan 8.360 nan 0.000 0.404 353 E N 3.520 123.783 120.200 0.105 0.000 2.210 353 E HA -0.277 4.074 4.350 0.000 0.000 0.201 353 E C -0.628 176.015 176.600 0.072 0.000 1.339 353 E CA 0.669 57.107 56.400 0.063 0.000 0.699 353 E CB -0.927 28.771 29.700 -0.005 0.000 1.126 353 E HN 0.759 nan 8.360 nan 0.000 0.355 354 D N -1.299 119.206 120.400 0.175 0.000 3.046 354 D HA -0.176 4.464 4.640 0.000 0.000 0.210 354 D C -0.376 176.067 176.300 0.238 0.000 1.124 354 D CA 1.694 55.843 54.000 0.248 0.000 0.986 354 D CB -0.515 40.519 40.800 0.390 0.000 1.118 354 D HN 0.483 nan 8.370 nan 0.000 0.416 355 K N 0.314 120.860 120.400 0.243 0.000 2.240 355 K HA 0.579 4.900 4.320 0.000 0.000 0.271 355 K C -0.201 176.657 176.600 0.429 0.000 1.018 355 K CA -0.542 55.939 56.287 0.324 0.000 0.874 355 K CB 2.488 35.176 32.500 0.315 0.000 1.098 355 K HN -0.170 nan 8.250 nan 0.000 0.458 356 V N 1.528 121.665 119.914 0.372 0.000 2.735 356 V HA 0.714 4.834 4.120 0.000 0.000 0.310 356 V C -0.783 175.429 176.094 0.196 0.000 1.061 356 V CA -0.993 61.503 62.300 0.326 0.000 0.913 356 V CB 1.830 33.891 31.823 0.398 0.000 1.005 356 V HN 0.892 nan 8.190 nan 0.000 0.428 357 A N 3.099 125.781 122.820 -0.231 0.000 2.393 357 A HA 0.918 5.238 4.320 0.000 0.000 0.306 357 A C -1.885 175.710 177.584 0.018 0.000 1.050 357 A CA -0.448 51.444 52.037 -0.242 0.000 0.724 357 A CB 1.220 19.645 19.000 -0.958 0.000 1.248 357 A HN 0.753 nan 8.150 nan 0.000 0.424 358 W N 0.357 121.716 121.300 0.098 0.000 2.962 358 W HA 0.747 5.407 4.660 0.000 0.000 0.341 358 W C 0.081 176.635 176.519 0.058 0.000 1.155 358 W CA 0.175 57.601 57.345 0.136 0.000 1.165 358 W CB 2.446 32.071 29.460 0.276 0.000 1.435 358 W HN 1.082 nan 8.180 nan 0.000 0.546 359 A N 0.819 123.811 122.820 0.286 0.000 2.566 359 A HA 1.024 5.345 4.320 0.000 0.000 0.292 359 A C -1.484 176.222 177.584 0.205 0.000 1.112 359 A CA -0.348 51.801 52.037 0.186 0.000 0.707 359 A CB 1.518 20.584 19.000 0.110 0.000 1.302 359 A HN 1.242 nan 8.150 nan 0.000 0.409 360 A N 0.477 123.414 122.820 0.195 0.000 2.581 360 A HA 0.802 5.122 4.320 0.000 0.000 0.290 360 A C -1.390 176.331 177.584 0.228 0.000 1.119 360 A CA -0.721 51.435 52.037 0.199 0.000 0.670 360 A CB 1.121 20.213 19.000 0.152 0.000 1.280 360 A HN 0.823 nan 8.150 nan 0.000 0.425 361 N N -0.599 118.225 118.700 0.208 0.000 2.284 361 N HA 0.599 5.339 4.740 0.000 0.000 0.300 361 N C 0.175 175.815 175.510 0.218 0.000 1.047 361 N CA 0.237 53.385 53.050 0.163 0.000 0.821 361 N CB 1.980 40.530 38.487 0.105 0.000 1.337 361 N HN 0.963 nan 8.380 nan 0.000 0.482 362 G N 0.056 108.970 108.800 0.189 0.000 2.543 362 G HA2 0.246 4.206 3.960 0.000 0.000 0.290 362 G HA3 0.246 4.206 3.960 0.000 0.000 0.290 362 G C 0.300 175.267 174.900 0.111 0.000 1.310 362 G CA -0.347 44.889 45.100 0.227 0.000 1.025 362 G HN 0.411 nan 8.290 nan 0.000 0.502 363 R N -0.085 120.471 120.500 0.093 0.000 2.546 363 R HA 0.191 4.532 4.340 0.000 0.000 0.320 363 R C -0.003 176.321 176.300 0.039 0.000 1.021 363 R CA -0.172 55.965 56.100 0.062 0.000 1.088 363 R CB 0.375 30.710 30.300 0.059 0.000 1.278 363 R HN 0.358 nan 8.270 nan 0.000 0.557 364 N N -0.102 118.618 118.700 0.032 0.000 2.451 364 N HA 0.102 4.842 4.740 0.000 0.000 0.271 364 N C 0.508 176.016 175.510 -0.003 0.000 1.410 364 N CA 0.545 53.603 53.050 0.013 0.000 0.884 364 N CB 1.473 39.966 38.487 0.010 0.000 1.332 364 N HN 0.357 nan 8.380 nan 0.000 0.498 365 G N 1.101 109.901 108.800 -0.001 0.000 2.179 365 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 365 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 365 G C 0.070 174.950 174.900 -0.034 0.000 0.977 365 G CA 0.687 45.783 45.100 -0.008 0.000 0.641 365 G HN 0.501 nan 8.290 nan 0.000 0.533 366 E N 0.708 120.864 120.200 -0.073 0.000 2.227 366 E HA 0.811 5.161 4.350 0.000 0.000 0.268 366 E C -0.036 176.413 176.600 -0.250 0.000 0.990 366 E CA -0.126 56.169 56.400 -0.175 0.000 0.856 366 E CB 1.934 31.476 29.700 -0.262 0.000 1.159 366 E HN 1.090 nan 8.360 nan 0.000 0.401 367 A N 1.404 124.016 122.820 -0.346 0.000 2.435 367 A HA 0.701 5.021 4.320 0.000 0.000 0.296 367 A C -1.716 175.493 177.584 -0.625 0.000 1.147 367 A CA -0.753 51.088 52.037 -0.325 0.000 0.775 367 A CB 1.022 19.969 19.000 -0.089 0.000 1.340 367 A HN 0.581 nan 8.150 nan 0.000 0.427 368 Y N -0.954 119.337 120.300 -0.016 0.000 2.442 368 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 368 Y C -0.393 175.460 175.900 -0.078 0.000 0.976 368 Y CA -0.783 57.285 58.100 -0.053 0.000 1.040 368 Y CB 2.475 40.908 38.460 -0.045 0.000 1.228 368 Y HN 0.394 nan 8.280 nan 0.000 0.451 369 V N 2.544 122.442 119.914 -0.026 0.000 2.577 369 V HA 0.807 4.927 4.120 0.000 0.000 0.303 369 V C -0.600 175.425 176.094 -0.114 0.000 1.042 369 V CA -0.962 61.251 62.300 -0.146 0.000 0.872 369 V CB 1.695 33.187 31.823 -0.551 0.000 0.998 369 V HN 0.871 nan 8.190 nan 0.000 0.423 370 A N 6.315 129.117 122.820 -0.030 0.000 2.271 370 A HA 0.883 5.203 4.320 0.000 0.000 0.317 370 A C -0.840 176.608 177.584 -0.227 0.000 1.245 370 A CA -0.403 51.541 52.037 -0.155 0.000 0.857 370 A CB 0.477 19.466 19.000 -0.019 0.000 1.175 370 A HN 0.798 nan 8.150 nan 0.000 0.512 371 L N 2.326 123.328 121.223 -0.369 0.000 2.322 371 L HA 0.647 4.988 4.340 0.000 0.000 0.281 371 L C -1.302 175.393 176.870 -0.291 0.000 1.014 371 L CA -0.283 54.453 54.840 -0.174 0.000 0.815 371 L CB 1.494 43.562 42.059 0.014 0.000 1.247 371 L HN 0.672 nan 8.230 nan 0.000 0.421 372 F N 1.345 121.385 119.950 0.150 0.000 2.539 372 F HA 0.310 4.837 4.527 0.000 0.000 0.318 372 F C 0.121 175.989 175.800 0.113 0.000 1.135 372 F CA -0.797 57.273 58.000 0.116 0.000 0.915 372 F CB 1.633 40.643 39.000 0.016 0.000 1.176 372 F HN 0.368 nan 8.300 nan 0.000 0.440 373 N N 4.116 122.992 118.700 0.294 0.000 2.500 373 N HA 0.273 5.013 4.740 0.000 0.000 0.236 373 N C 0.094 175.802 175.510 0.329 0.000 1.022 373 N CA -0.115 53.100 53.050 0.275 0.000 0.935 373 N CB 0.604 39.223 38.487 0.219 0.000 1.147 373 N HN 0.731 nan 8.380 nan 0.000 0.512 374 L N 1.442 122.871 121.223 0.344 0.000 2.591 374 L HA 0.139 4.480 4.340 0.000 0.000 0.228 374 L C 0.551 177.834 176.870 0.689 0.000 1.133 374 L CA -0.044 55.099 54.840 0.505 0.000 0.880 374 L CB -0.626 41.597 42.059 0.274 0.000 1.033 374 L HN 0.542 nan 8.230 nan 0.000 0.450 375 H N -0.054 119.253 119.070 0.395 0.000 2.509 375 H HA 0.122 4.678 4.556 0.000 0.000 0.359 375 H C 0.315 175.817 175.328 0.291 0.000 1.253 375 H CA -0.120 56.122 56.048 0.324 0.000 1.373 375 H CB 0.974 30.866 29.762 0.217 0.000 1.555 375 H HN -0.096 nan 8.280 nan 0.000 0.586 376 D N 0.497 120.779 120.400 -0.196 0.000 2.340 376 D HA 0.048 4.688 4.640 0.000 0.000 0.217 376 D C -0.284 175.944 176.300 -0.119 0.000 1.081 376 D CA 0.356 54.286 54.000 -0.116 0.000 0.842 376 D CB 0.547 41.277 40.800 -0.116 0.000 0.934 376 D HN 0.205 nan 8.370 nan 0.000 0.511 377 Q N -0.302 119.496 119.800 -0.003 0.000 2.484 377 Q HA 0.298 4.639 4.340 0.000 0.000 0.285 377 Q C -0.545 175.524 176.000 0.116 0.000 1.097 377 Q CA -1.072 54.765 55.803 0.058 0.000 0.802 377 Q CB 2.386 31.183 28.738 0.098 0.000 1.444 377 Q HN 0.371 nan 8.270 nan 0.000 0.429 378 Q N 0.972 120.811 119.800 0.064 0.000 2.395 378 Q HA 0.342 4.682 4.340 0.000 0.000 0.271 378 Q C -0.578 175.476 176.000 0.091 0.000 1.026 378 Q CA 0.361 56.202 55.803 0.063 0.000 0.900 378 Q CB 0.659 29.413 28.738 0.027 0.000 1.266 378 Q HN 0.238 nan 8.270 nan 0.000 0.430 379 K N 2.090 122.544 120.400 0.090 0.000 2.508 379 K HA 0.381 4.702 4.320 0.000 0.000 0.260 379 K C -1.212 175.426 176.600 0.064 0.000 0.949 379 K CA -0.898 55.438 56.287 0.082 0.000 0.834 379 K CB 2.455 35.020 32.500 0.109 0.000 1.365 379 K HN 0.725 nan 8.250 nan 0.000 0.437 380 T N 2.238 116.819 114.554 0.045 0.000 2.744 380 T HA 0.372 4.722 4.350 0.000 0.000 0.291 380 T C -0.095 174.640 174.700 0.060 0.000 0.957 380 T CA -0.529 61.588 62.100 0.028 0.000 1.002 380 T CB 0.286 69.151 68.868 -0.004 0.000 0.919 380 T HN 0.168 nan 8.240 nan 0.000 0.468 381 L N 4.224 125.498 121.223 0.085 0.000 2.307 381 L HA 0.399 4.739 4.340 0.000 0.000 0.282 381 L C 0.452 177.421 176.870 0.166 0.000 1.051 381 L CA -0.229 54.713 54.840 0.171 0.000 0.804 381 L CB 1.180 43.372 42.059 0.222 0.000 1.197 381 L HN 0.487 nan 8.230 nan 0.000 0.431 382 Q N 3.027 122.968 119.800 0.235 0.000 2.297 382 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 382 Q C -1.315 174.965 176.000 0.467 0.000 1.045 382 Q CA -0.641 55.300 55.803 0.231 0.000 0.861 382 Q CB 3.150 31.943 28.738 0.091 0.000 1.344 382 Q HN 0.467 nan 8.270 nan 0.000 0.452 383 F N 0.113 120.220 119.950 0.262 0.000 2.650 383 F HA 0.540 5.067 4.527 0.000 0.000 0.310 383 F C -1.752 174.164 175.800 0.193 0.000 1.112 383 F CA -0.565 57.599 58.000 0.274 0.000 0.986 383 F CB 1.505 40.687 39.000 0.304 0.000 1.285 383 F HN 0.443 nan 8.300 nan 0.000 0.440 384 R N 5.566 125.612 120.500 -0.757 0.000 2.750 384 R HA 0.514 4.854 4.340 0.000 0.000 0.281 384 R C 0.437 176.246 176.300 -0.818 0.000 0.972 384 R CA -1.001 54.673 56.100 -0.711 0.000 0.912 384 R CB 2.222 32.362 30.300 -0.266 0.000 1.187 384 R HN 0.828 nan 8.270 nan 0.000 0.464 385 L N 0.848 121.751 121.223 -0.532 0.000 2.127 385 L HA -0.191 4.150 4.340 0.000 0.000 0.211 385 L C 0.620 177.440 176.870 -0.083 0.000 1.089 385 L CA 1.286 55.992 54.840 -0.222 0.000 0.757 385 L CB -0.792 41.209 42.059 -0.098 0.000 0.899 385 L HN 0.734 nan 8.230 nan 0.000 0.434 389 G N 1.145 109.983 108.800 0.062 0.000 2.141 389 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 389 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 389 G C -0.042 174.881 174.900 0.037 0.000 0.984 389 G CA 0.453 45.579 45.100 0.043 0.000 0.660 389 G HN 0.829 nan 8.290 nan 0.000 0.525 393 T N 1.014 115.581 114.554 0.023 0.000 2.926 393 T HA 0.455 4.805 4.350 0.000 0.000 0.307 393 T C 0.399 175.125 174.700 0.043 0.000 1.059 393 T CA 0.141 62.260 62.100 0.031 0.000 1.122 393 T CB 0.294 69.181 68.868 0.033 0.000 0.972 393 T HN 0.723 nan 8.240 nan 0.000 0.545 394 V N 0.588 120.533 119.914 0.052 0.000 3.141 394 V HA 0.718 4.838 4.120 0.000 0.000 0.312 394 V C -1.285 174.857 176.094 0.079 0.000 1.157 394 V CA -1.195 61.145 62.300 0.067 0.000 1.041 394 V CB 2.316 34.178 31.823 0.065 0.000 1.071 394 V HN 0.569 nan 8.190 nan 0.000 0.441 395 Q N 1.876 121.746 119.800 0.116 0.000 2.293 395 Q HA 0.661 5.001 4.340 0.000 0.000 0.261 395 Q C -1.078 174.917 176.000 -0.008 0.000 0.960 395 Q CA -0.364 55.514 55.803 0.124 0.000 0.882 395 Q CB 2.231 31.119 28.738 0.250 0.000 1.275 395 Q HN 0.799 nan 8.270 nan 0.000 0.445 396 L N 3.030 124.086 121.223 -0.279 0.000 2.307 396 L HA 0.563 4.903 4.340 0.000 0.000 0.284 396 L C -0.665 175.879 176.870 -0.542 0.000 1.023 396 L CA -0.528 54.117 54.840 -0.326 0.000 0.810 396 L CB 0.622 42.425 42.059 -0.426 0.000 1.231 396 L HN 0.433 nan 8.230 nan 0.000 0.423 397 F N 1.085 120.986 119.950 -0.082 0.000 2.532 397 F HA 0.336 4.863 4.527 0.000 0.000 0.321 397 F C 0.435 176.217 175.800 -0.030 0.000 1.089 397 F CA -0.908 57.085 58.000 -0.013 0.000 0.926 397 F CB 1.449 40.484 39.000 0.059 0.000 1.168 397 F HN 0.388 nan 8.300 nan 0.000 0.459 398 N N 1.795 120.609 118.700 0.190 0.000 2.401 398 N HA 0.112 4.852 4.740 0.000 0.000 0.255 398 N C 0.626 176.239 175.510 0.172 0.000 1.110 398 N CA 0.160 53.304 53.050 0.156 0.000 0.949 398 N CB 1.356 39.936 38.487 0.154 0.000 1.110 398 N HN 0.469 nan 8.380 nan 0.000 0.490 399 V N 4.085 124.062 119.914 0.105 0.000 2.358 399 V HA -0.184 3.936 4.120 0.000 0.000 0.246 399 V C 1.534 177.596 176.094 -0.054 0.000 1.047 399 V CA 1.411 63.702 62.300 -0.016 0.000 1.035 399 V CB -0.643 31.093 31.823 -0.145 0.000 0.658 399 V HN 0.680 nan 8.190 nan 0.000 0.452 400 W N 1.193 122.520 121.300 0.045 0.000 2.358 400 W HA -0.158 4.503 4.660 0.000 0.000 0.303 400 W C 2.053 178.598 176.519 0.043 0.000 1.208 400 W CA 1.287 58.649 57.345 0.028 0.000 1.274 400 W CB -0.198 29.280 29.460 0.031 0.000 1.138 400 W HN 0.533 nan 8.180 nan 0.000 0.515 401 D N -1.035 119.545 120.400 0.300 0.000 2.368 401 D HA 0.029 4.670 4.640 0.000 0.000 0.218 401 D C 0.273 176.677 176.300 0.173 0.000 1.112 401 D CA -0.164 53.967 54.000 0.219 0.000 0.834 401 D CB -0.466 40.454 40.800 0.201 0.000 0.953 401 D HN 0.053 nan 8.370 nan 0.000 0.505 402 R N -0.361 120.234 120.500 0.159 0.000 3.422 402 R HA -0.147 4.193 4.340 0.000 0.000 0.267 402 R C -0.577 175.851 176.300 0.214 0.000 1.074 402 R CA 0.951 57.135 56.100 0.141 0.000 0.718 402 R CB -2.850 27.505 30.300 0.091 0.000 1.157 402 R HN 0.509 nan 8.270 nan 0.000 0.440 403 S N -0.905 114.956 115.700 0.269 0.000 2.568 403 S HA 0.657 5.127 4.470 0.000 0.000 0.293 403 S C -0.323 174.493 174.600 0.361 0.000 1.089 403 S CA -1.167 57.215 58.200 0.304 0.000 0.945 403 S CB 1.962 65.283 63.200 0.202 0.000 1.077 403 S HN 0.247 nan 8.310 nan 0.000 0.485 404 F N 2.153 122.192 119.950 0.147 0.000 2.484 404 F HA 0.447 4.974 4.527 0.000 0.000 0.360 404 F C 0.450 176.173 175.800 -0.127 0.000 1.101 404 F CA -0.547 57.333 58.000 -0.200 0.000 1.251 404 F CB 0.194 39.076 39.000 -0.197 0.000 1.132 404 F HN 0.665 nan 8.300 nan 0.000 0.570 405 L N 2.919 123.583 121.223 -0.932 0.000 2.416 405 L HA 0.241 4.582 4.340 0.000 0.000 0.188 405 L C -0.085 176.177 176.870 -1.013 0.000 1.145 405 L CA 0.229 54.671 54.840 -0.664 0.000 0.826 405 L CB -0.249 41.596 42.059 -0.355 0.000 1.064 405 L HN 0.741 nan 8.230 nan 0.000 0.490 406 Q N -1.283 117.755 119.800 -1.269 0.000 2.874 406 Q HA 0.336 4.676 4.340 0.000 0.000 0.303 406 Q C -1.214 174.546 176.000 -0.401 0.000 0.876 406 Q CA -0.806 54.544 55.803 -0.755 0.000 0.765 406 Q CB 1.468 30.085 28.738 -0.201 0.000 1.478 406 Q HN 0.093 nan 8.270 nan 0.000 0.434 407 S N 0.339 116.039 115.700 0.000 0.000 2.646 407 S HA 0.786 5.256 4.470 0.000 0.000 0.276 407 S C -0.666 173.957 174.600 0.039 0.000 1.222 407 S CA -0.622 57.620 58.200 0.071 0.000 1.014 407 S CB 1.310 64.594 63.200 0.141 0.000 0.991 407 S HN 0.675 nan 8.310 nan 0.000 0.533 408 L N 1.430 122.679 121.223 0.043 0.000 2.505 408 L HA 0.770 5.111 4.340 0.000 0.000 0.266 408 L C -0.395 176.494 176.870 0.031 0.000 0.954 408 L CA -0.301 54.568 54.840 0.048 0.000 0.852 408 L CB 1.457 43.552 42.059 0.061 0.000 1.282 408 L HN 1.092 nan 8.230 nan 0.000 0.403 409 A N 5.468 128.301 122.820 0.021 0.000 2.282 409 A HA 0.791 5.111 4.320 0.000 0.000 0.319 409 A C -2.068 175.508 177.584 -0.014 0.000 1.121 409 A CA -1.433 50.610 52.037 0.009 0.000 0.836 409 A CB 0.490 19.497 19.000 0.012 0.000 1.146 409 A HN 0.714 nan 8.150 nan 0.000 0.494 410 P HA -0.132 nan 4.420 nan 0.000 0.221 410 P C 1.240 178.517 177.300 -0.039 0.000 1.145 410 P CA 1.891 64.970 63.100 -0.035 0.000 0.795 410 P CB 0.139 31.826 31.700 -0.021 0.000 0.775 411 S N -2.373 113.313 115.700 -0.023 0.000 2.603 411 S HA 0.076 4.547 4.470 0.000 0.000 0.220 411 S C 0.569 175.155 174.600 -0.024 0.000 0.967 411 S CA -0.044 58.142 58.200 -0.022 0.000 0.920 411 S CB -0.592 62.601 63.200 -0.012 0.000 0.773 411 S HN 0.181 nan 8.310 nan 0.000 0.529 412 E N 0.735 120.919 120.200 -0.027 0.000 2.264 412 E HA 0.603 4.953 4.350 0.000 0.000 0.260 412 E C -1.057 175.523 176.600 -0.033 0.000 0.961 412 E CA -0.838 55.552 56.400 -0.017 0.000 0.834 412 E CB 1.655 31.360 29.700 0.009 0.000 1.230 412 E HN 0.047 nan 8.360 nan 0.000 0.412 413 S N 0.897 116.590 115.700 -0.011 0.000 2.454 413 S HA 0.338 4.809 4.470 0.000 0.000 0.306 413 S C -1.112 173.538 174.600 0.083 0.000 1.100 413 S CA -0.663 57.538 58.200 0.001 0.000 1.087 413 S CB 0.455 63.650 63.200 -0.010 0.000 1.019 413 S HN 0.383 nan 8.310 nan 0.000 0.480 414 F N 3.435 123.388 119.950 0.005 0.000 2.427 414 F HA 0.375 4.902 4.527 0.000 0.000 0.352 414 F C 0.167 176.030 175.800 0.105 0.000 1.100 414 F CA -0.047 58.008 58.000 0.092 0.000 1.191 414 F CB 0.484 39.631 39.000 0.246 0.000 1.128 414 F HN 0.479 nan 8.300 nan 0.000 0.533 415 Q N 7.186 126.582 119.800 -0.673 0.000 2.356 415 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 415 Q C -1.430 174.123 176.000 -0.746 0.000 1.058 415 Q CA -0.934 54.560 55.803 -0.515 0.000 0.802 415 Q CB 3.196 31.788 28.738 -0.244 0.000 1.303 415 Q HN 0.802 nan 8.270 nan 0.000 0.444 416 I N 0.213 120.525 120.570 -0.430 0.000 2.569 416 I HA 0.199 4.369 4.170 0.000 0.000 0.290 416 I C -1.102 174.970 176.117 -0.075 0.000 1.088 416 I CA -0.440 60.706 61.300 -0.255 0.000 1.047 416 I CB 2.184 40.119 38.000 -0.108 0.000 1.237 416 I HN 0.443 nan 8.210 nan 0.000 0.421 417 E N 7.262 127.433 120.200 -0.049 0.000 2.223 417 E HA 0.464 4.814 4.350 0.000 0.000 0.282 417 E C -1.150 175.463 176.600 0.022 0.000 1.046 417 E CA -0.258 56.138 56.400 -0.006 0.000 0.857 417 E CB 1.158 30.851 29.700 -0.011 0.000 1.055 417 E HN 0.506 nan 8.360 nan 0.000 0.409 418 L N 4.554 125.804 121.223 0.045 0.000 2.346 418 L HA 0.527 4.867 4.340 0.000 0.000 0.276 418 L C 0.729 177.628 176.870 0.048 0.000 1.006 418 L CA -0.921 53.953 54.840 0.057 0.000 0.817 418 L CB 1.920 44.032 42.059 0.088 0.000 1.272 418 L HN 0.452 nan 8.230 nan 0.000 0.421 419 K N 2.812 123.226 120.400 0.024 0.000 2.344 419 K HA 0.131 4.451 4.320 0.000 0.000 0.260 419 K C -2.272 174.323 176.600 -0.008 0.000 0.988 419 K CA -1.383 54.898 56.287 -0.010 0.000 0.909 419 K CB -0.032 32.443 32.500 -0.042 0.000 0.968 419 K HN 0.275 nan 8.250 nan 0.000 0.505 420 P HA -0.101 nan 4.420 nan 0.000 0.264 420 P C -0.770 176.430 177.300 -0.166 0.000 1.193 420 P CA 0.877 63.908 63.100 -0.115 0.000 0.763 420 P CB 0.073 31.584 31.700 -0.314 0.000 0.810 421 H N -1.887 117.094 119.070 -0.149 0.000 3.415 421 H HA -0.205 4.351 4.556 0.000 0.000 0.213 421 H C 0.494 175.811 175.328 -0.019 0.000 1.091 421 H CA 0.321 56.214 56.048 -0.258 0.000 1.182 421 H CB -1.151 28.142 29.762 -0.781 0.000 1.160 421 H HN 0.516 nan 8.280 nan 0.000 0.319 422 Q N 1.768 121.650 119.800 0.136 0.000 2.230 422 Q HA 0.493 4.833 4.340 0.000 0.000 0.248 422 Q C -0.054 176.035 176.000 0.149 0.000 0.915 422 Q CA 0.157 56.027 55.803 0.113 0.000 0.900 422 Q CB 1.451 30.222 28.738 0.055 0.000 1.229 422 Q HN 0.325 nan 8.270 nan 0.000 0.439 427 K N 2.153 122.591 120.400 0.063 0.000 2.185 427 K HA 0.722 5.042 4.320 0.000 0.000 0.269 427 K C -1.549 175.053 176.600 0.003 0.000 0.987 427 K CA -0.657 55.618 56.287 -0.020 0.000 0.865 427 K CB 1.140 33.663 32.500 0.038 0.000 1.090 427 K HN 0.400 nan 8.250 nan 0.000 0.450 428 L N 3.962 125.113 121.223 -0.121 0.000 2.276 428 L HA 0.317 4.657 4.340 0.000 0.000 0.286 428 L C -0.381 176.481 176.870 -0.013 0.000 1.024 428 L CA -0.055 54.769 54.840 -0.027 0.000 0.826 428 L CB 1.126 43.167 42.059 -0.030 0.000 1.211 428 L HN 0.690 nan 8.230 nan 0.000 0.422 429 S N 3.189 118.955 115.700 0.110 0.000 2.621 429 S HA 0.848 5.318 4.470 0.000 0.000 0.302 429 S C -2.828 171.828 174.600 0.094 0.000 1.093 429 S CA -1.896 56.354 58.200 0.084 0.000 1.017 429 S CB 1.611 64.875 63.200 0.107 0.000 1.077 429 S HN 0.289 nan 8.310 nan 0.000 0.517 430 P HA 0.135 nan 4.420 nan 0.000 0.266 430 P C -0.626 176.718 177.300 0.073 0.000 1.195 430 P CA 0.114 63.246 63.100 0.053 0.000 0.768 430 P CB 0.056 31.777 31.700 0.033 0.000 0.838 431 D N 2.816 123.255 120.400 0.063 0.000 2.450 431 D HA 0.041 4.681 4.640 0.000 0.000 0.247 431 D C 0.202 176.531 176.300 0.048 0.000 1.162 431 D CA 0.341 54.380 54.000 0.064 0.000 0.879 431 D CB 0.365 41.195 40.800 0.051 0.000 1.163 431 D HN 0.068 nan 8.370 nan 0.000 0.472 432 R N 0.000 120.528 120.500 0.047 0.000 2.786 432 R HA 0.000 4.340 4.340 0.000 0.000 0.208 432 R CA 0.000 56.118 56.100 0.030 0.000 0.921 432 R CB 0.000 30.319 30.300 0.032 0.000 0.687 432 R HN 0.000 nan 8.270 nan 0.000 0.535