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 2x53_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 I N 2.620 123.184 120.570 -0.009 0.000 2.339 3 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 3 I C 0.147 176.235 176.117 -0.049 0.000 0.994 3 I CA -0.791 60.495 61.300 -0.024 0.000 1.191 3 I CB 1.248 39.220 38.000 -0.046 0.000 1.343 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 K N 5.981 126.342 120.400 -0.064 0.000 2.299 4 K HA 0.373 4.693 4.320 -0.000 0.000 0.268 4 K C -0.837 175.482 176.600 -0.469 0.000 1.075 4 K CA -0.386 55.772 56.287 -0.214 0.000 0.936 4 K CB 0.932 33.387 32.500 -0.076 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.909 120.307 118.700 -0.504 0.000 2.518 5 N HA 0.295 5.035 4.740 -0.000 0.000 0.283 5 N C 0.170 175.269 175.510 -0.686 0.000 1.119 5 N CA -0.218 52.509 53.050 -0.539 0.000 0.983 5 N CB 0.697 38.620 38.487 -0.940 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.860 119.158 119.950 0.113 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.284 177.068 175.800 -0.027 0.000 0.884 6 F CA -0.243 57.800 58.000 0.072 0.000 1.123 6 F CB 0.138 39.150 39.000 0.020 0.000 1.098 6 F HN 0.257 nan 8.300 nan 0.000 0.803 7 T N 2.893 117.406 114.554 -0.067 0.000 4.508 7 T HA 0.274 4.624 4.350 -0.000 0.000 0.232 7 T C -0.955 173.212 174.700 -0.888 0.000 1.027 7 T CA 0.599 62.459 62.100 -0.400 0.000 0.999 7 T CB -1.540 67.085 68.868 -0.405 0.000 1.402 7 T HN -0.091 nan 8.240 nan 0.000 1.003 8 F N -0.398 119.405 119.950 -0.244 0.000 2.645 8 F HA 0.507 5.034 4.527 -0.000 0.000 0.310 8 F C -0.157 175.582 175.800 -0.102 0.000 1.102 8 F CA -1.904 55.905 58.000 -0.319 0.000 0.952 8 F CB 1.354 40.058 39.000 -0.493 0.000 1.326 8 F HN 0.130 nan 8.300 nan 0.000 0.456 9 F N 0.698 120.816 119.950 0.280 0.000 2.459 9 F HA 0.334 4.861 4.527 -0.000 0.000 0.346 9 F C 0.571 176.579 175.800 0.346 0.000 1.128 9 F CA -0.162 57.983 58.000 0.242 0.000 1.268 9 F CB 0.863 39.959 39.000 0.159 0.000 1.161 9 F HN 0.226 nan 8.300 nan 0.000 0.583 10 S N 4.245 120.214 115.700 0.449 0.000 2.461 10 S HA 0.202 4.672 4.470 -0.000 0.000 0.322 10 S C -1.748 172.935 174.600 0.137 0.000 1.063 10 S CA -1.112 57.231 58.200 0.239 0.000 1.120 10 S CB 1.325 64.610 63.200 0.142 0.000 0.968 10 S HN 0.385 nan 8.310 nan 0.000 0.467 11 P HA -0.064 nan 4.420 nan 0.000 0.215 11 P C 0.671 177.977 177.300 0.011 0.000 1.157 11 P CA 1.085 64.213 63.100 0.047 0.000 0.868 11 P CB 0.145 31.868 31.700 0.040 0.000 0.788 12 N N -1.353 117.341 118.700 -0.010 0.000 2.268 12 N HA 0.061 4.800 4.740 -0.000 0.000 0.204 12 N C -0.214 175.288 175.510 -0.013 0.000 1.124 12 N CA 0.269 53.308 53.050 -0.018 0.000 0.838 12 N CB -0.073 38.394 38.487 -0.033 0.000 0.994 12 N HN -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.688 115.015 115.700 0.004 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.171 175.774 174.600 0.005 0.000 1.119 13 S CA 1.378 59.590 58.200 0.022 0.000 0.976 13 S CB -1.834 61.379 63.200 0.023 0.000 0.922 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 T N -4.139 110.396 114.554 -0.033 0.000 3.074 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 14 T C 1.069 175.688 174.700 -0.135 0.000 0.891 14 T CA 0.316 62.382 62.100 -0.056 0.000 0.867 14 T CB 0.090 68.924 68.868 -0.057 0.000 1.261 14 T HN 0.139 nan 8.240 nan 0.000 0.537 15 E N 1.738 121.790 120.200 -0.246 0.000 2.033 15 E HA 0.059 4.409 4.350 -0.000 0.000 0.199 15 E C -0.388 175.713 176.600 -0.830 0.000 1.011 15 E CA 1.457 57.482 56.400 -0.625 0.000 0.815 15 E CB -0.222 28.995 29.700 -0.806 0.000 0.755 15 E HN 0.642 nan 8.360 nan 0.000 0.451 16 F N 0.540 120.509 119.950 0.032 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.257 173.603 175.800 0.100 0.000 1.180 16 F CA -2.698 55.317 58.000 0.025 0.000 1.209 16 F CB 0.847 39.865 39.000 0.030 0.000 1.440 16 F HN -0.176 nan 8.300 nan 0.000 0.526 17 P HA 0.193 nan 4.420 nan 0.000 0.287 17 P C -0.553 176.953 177.300 0.342 0.000 1.281 17 P CA -0.330 62.902 63.100 0.220 0.000 0.781 17 P CB 2.032 33.816 31.700 0.139 0.000 0.903 18 V N 4.157 124.244 119.914 0.288 0.000 2.364 18 V HA 0.644 4.764 4.120 -0.000 0.000 0.272 18 V C 0.474 176.607 176.094 0.065 0.000 1.036 18 V CA -0.116 62.322 62.300 0.229 0.000 0.880 18 V CB 0.562 32.491 31.823 0.176 0.000 0.991 18 V HN 0.718 nan 8.190 nan 0.000 0.460 19 G N 4.102 112.894 108.800 -0.013 0.000 2.547 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 19 G C 1.055 175.914 174.900 -0.068 0.000 1.211 19 G CA 0.175 45.261 45.100 -0.024 0.000 0.950 19 G HN 1.167 nan 8.290 nan 0.000 0.504 20 S N 0.144 115.833 115.700 -0.020 0.000 2.382 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 20 S C 1.960 176.546 174.600 -0.023 0.000 1.027 20 S CA 1.582 59.783 58.200 0.002 0.000 0.991 20 S CB -0.387 62.836 63.200 0.039 0.000 0.823 20 S HN 0.732 nan 8.310 nan 0.000 0.469 21 N N 2.816 121.491 118.700 -0.042 0.000 2.250 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 21 N C 1.161 176.591 175.510 -0.135 0.000 1.017 21 N CA 1.543 54.567 53.050 -0.043 0.000 0.866 21 N CB -1.241 37.236 38.487 -0.017 0.000 0.985 21 N HN 0.635 nan 8.380 nan 0.000 0.429 22 N N 0.635 119.177 118.700 -0.263 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.893 176.140 175.510 -0.439 0.000 1.023 22 N CA 1.360 54.109 53.050 -0.501 0.000 0.852 22 N CB -0.105 37.790 38.487 -0.986 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.192 119.979 120.400 -0.381 0.000 2.149 23 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 23 D C 2.091 178.053 176.300 -0.564 0.000 0.972 23 D CA 0.709 54.384 54.000 -0.541 0.000 0.835 23 D CB -0.540 40.007 40.800 -0.421 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.683 109.361 108.800 -0.204 0.000 2.446 24 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G C 1.640 176.508 174.900 -0.054 0.000 1.168 24 G CA 0.735 45.825 45.100 -0.017 0.000 0.771 24 G HN 0.254 nan 8.290 nan 0.000 0.551 25 K N -0.439 119.900 120.400 -0.102 0.000 2.057 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 25 K C 2.410 178.941 176.600 -0.115 0.000 1.050 25 K CA 1.006 57.242 56.287 -0.085 0.000 0.935 25 K CB -0.289 32.169 32.500 -0.070 0.000 0.715 25 K HN 0.291 nan 8.250 nan 0.000 0.439 26 L N 0.382 121.479 121.223 -0.212 0.000 2.012 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 26 L C 1.978 178.770 176.870 -0.131 0.000 1.073 26 L CA 1.805 56.510 54.840 -0.225 0.000 0.748 26 L CB -0.614 41.222 42.059 -0.371 0.000 0.891 26 L HN 0.113 nan 8.230 nan 0.000 0.431 27 Y N -0.637 119.627 120.300 -0.060 0.000 2.224 27 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 27 Y C 2.546 178.408 175.900 -0.064 0.000 1.146 27 Y CA 1.472 59.538 58.100 -0.056 0.000 1.182 27 Y CB -0.896 37.537 38.460 -0.044 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.121 118.514 119.600 0.057 0.000 2.086 28 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 28 M C 2.128 178.410 176.300 -0.029 0.000 1.067 28 M CA 1.836 57.119 55.300 -0.029 0.000 1.116 28 M CB -0.408 32.118 32.600 -0.124 0.000 1.348 28 M HN 0.242 nan 8.290 nan 0.000 0.407 29 M N -0.246 119.338 119.600 -0.026 0.000 2.229 29 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 29 M C 1.961 178.256 176.300 -0.008 0.000 1.063 29 M CA 1.350 56.637 55.300 -0.021 0.000 1.114 29 M CB -0.354 32.232 32.600 -0.023 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.183 120.045 121.223 0.009 0.000 2.027 30 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 30 L C 2.630 179.503 176.870 0.004 0.000 1.074 30 L CA 1.427 56.276 54.840 0.014 0.000 0.745 30 L CB -0.798 41.289 42.059 0.047 0.000 0.898 30 L HN 0.263 nan 8.230 nan 0.000 0.433 31 T N -1.074 113.482 114.554 0.004 0.000 3.043 31 T HA 0.115 4.465 4.350 -0.000 0.000 0.263 31 T C 1.031 175.720 174.700 -0.017 0.000 1.094 31 T CA 0.751 62.844 62.100 -0.011 0.000 1.127 31 T CB -0.208 68.649 68.868 -0.018 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.531 111.320 108.800 -0.019 0.000 2.401 32 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.283 32 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.283 32 G C -0.199 174.684 174.900 -0.029 0.000 1.117 32 G CA 0.363 45.450 45.100 -0.022 0.000 1.051 32 G HN 0.805 nan 8.290 nan 0.000 0.510 33 M N -0.922 118.650 119.600 -0.046 0.000 2.644 33 M HA 0.870 5.350 4.480 -0.000 0.000 0.304 33 M C -0.354 175.884 176.300 -0.103 0.000 1.215 33 M CA -1.032 54.232 55.300 -0.060 0.000 0.871 33 M CB 2.029 34.593 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.422 120.770 120.400 -0.088 0.000 2.616 34 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 34 D C -0.123 176.088 176.300 -0.149 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.106 0.000 1.085 34 D CB 0.185 40.996 40.800 0.019 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.045 119.279 120.300 0.040 0.000 2.529 35 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 35 Y C 1.946 177.880 175.900 0.057 0.000 1.177 35 Y CA 0.134 58.264 58.100 0.049 0.000 1.305 35 Y CB 0.078 38.564 38.460 0.043 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.355 119.236 120.500 0.153 0.000 2.308 36 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 36 R C 0.636 176.991 176.300 0.091 0.000 0.898 36 R CA 0.341 56.513 56.100 0.120 0.000 1.046 36 R CB 0.537 30.895 30.300 0.098 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.553 115.145 114.554 0.064 0.000 2.930 37 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 37 T C -0.802 173.919 174.700 0.035 0.000 1.052 37 T CA -0.807 61.320 62.100 0.045 0.000 1.017 37 T CB 1.195 70.077 68.868 0.023 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.079 120.665 120.570 0.026 0.000 3.206 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.313 38 I C -1.225 174.867 176.117 -0.042 0.000 1.103 38 I CA -1.391 59.906 61.300 -0.005 0.000 0.985 38 I CB 1.870 39.873 38.000 0.005 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.756 123.203 120.500 -0.087 0.000 2.422 39 R HA 0.464 4.804 4.340 -0.000 0.000 0.307 39 R C -0.804 175.397 176.300 -0.166 0.000 1.004 39 R CA -0.522 55.517 56.100 -0.102 0.000 0.882 39 R CB 1.443 31.694 30.300 -0.082 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.418 122.816 120.500 -0.170 0.000 2.621 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 40 R C -1.241 174.902 176.300 -0.261 0.000 0.969 40 R CA -0.707 55.252 56.100 -0.236 0.000 0.887 40 R CB 1.753 31.940 30.300 -0.188 0.000 1.180 40 R HN 0.340 nan 8.270 nan 0.000 0.450 41 K N 2.482 122.652 120.400 -0.383 0.000 2.565 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.249 41 K C -1.616 174.557 176.600 -0.712 0.000 0.958 41 K CA -0.445 55.481 56.287 -0.602 0.000 0.806 41 K CB 1.414 33.367 32.500 -0.912 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.960 125.077 120.400 -0.472 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.260 176.395 176.300 -0.275 0.000 1.156 42 D CA -0.058 53.781 54.000 -0.270 0.000 0.896 42 D CB 0.356 41.109 40.800 -0.078 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.845 123.154 121.300 0.015 0.000 2.388 43 W HA -0.127 4.533 4.660 -0.000 0.000 0.294 43 W C 1.209 177.737 176.519 0.015 0.000 1.212 43 W CA 0.107 57.458 57.345 0.011 0.000 1.271 43 W CB 0.090 29.555 29.460 0.009 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 S N -0.942 114.884 115.700 0.211 0.000 2.594 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.296 44 S C -0.485 174.165 174.600 0.084 0.000 1.124 44 S CA -0.965 57.312 58.200 0.128 0.000 1.011 44 S CB 1.703 64.978 63.200 0.125 0.000 1.016 44 S HN -0.037 nan 8.310 nan 0.000 0.485 45 S N 3.609 119.339 115.700 0.049 0.000 2.575 45 S HA 0.232 4.702 4.470 -0.000 0.000 0.295 45 S C -2.278 172.332 174.600 0.016 0.000 1.267 45 S CA -0.541 57.674 58.200 0.025 0.000 1.074 45 S CB -0.500 62.706 63.200 0.009 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.213 nan 4.420 nan 0.000 0.271 46 P C -0.867 176.375 177.300 -0.097 0.000 1.216 46 P CA -0.197 62.859 63.100 -0.073 0.000 0.776 46 P CB 0.362 31.937 31.700 -0.208 0.000 0.881 47 L N 3.595 124.761 121.223 -0.095 0.000 2.292 47 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 47 L C 0.642 177.452 176.870 -0.101 0.000 1.065 47 L CA -0.284 54.511 54.840 -0.074 0.000 0.806 47 L CB 0.555 42.590 42.059 -0.041 0.000 1.175 47 L HN 0.289 nan 8.230 nan 0.000 0.431 48 N N 2.081 120.733 118.700 -0.081 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.036 174.443 175.510 -0.051 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.078 0.000 0.941 48 N CB 1.870 40.311 38.487 -0.076 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 49 T N 1.030 115.557 114.554 -0.045 0.000 2.815 49 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 49 T C 0.710 175.394 174.700 -0.025 0.000 1.000 49 T CA -0.298 61.784 62.100 -0.029 0.000 0.958 49 T CB 1.570 70.424 68.868 -0.022 0.000 0.944 49 T HN 0.710 nan 8.240 nan 0.000 0.442 50 A N 3.330 126.138 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.556 178.127 177.584 -0.021 0.000 1.923 50 A CA 0.650 52.676 52.037 -0.018 0.000 0.717 50 A CB -1.462 17.531 19.000 -0.012 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.627 122.841 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 51 L C 0.047 176.908 176.870 -0.014 0.000 1.358 51 L CA -0.028 54.803 54.840 -0.015 0.000 1.233 51 L CB -0.939 41.115 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.052 118.634 118.700 -0.023 0.000 2.308 52 N HA 0.343 5.083 4.740 -0.000 0.000 0.283 52 N C -1.547 173.930 175.510 -0.055 0.000 1.105 52 N CA -0.364 52.671 53.050 -0.024 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.012 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.649 121.518 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.659 175.305 176.094 -0.217 0.000 1.018 53 V CA -0.429 61.762 62.300 -0.181 0.000 0.842 53 V CB 1.500 33.169 31.823 -0.257 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.542 125.222 119.800 -0.201 0.000 2.314 54 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 54 Q C -1.671 174.226 176.000 -0.172 0.000 0.951 54 Q CA -0.648 55.090 55.803 -0.108 0.000 0.909 54 Q CB 1.127 29.846 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.422 123.762 120.300 0.066 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.774 177.710 175.900 0.061 0.000 1.099 55 Y CA 0.001 58.143 58.100 0.071 0.000 1.408 55 Y CB 0.593 39.109 38.460 0.094 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.168 113.470 114.554 0.141 0.000 2.607 56 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 56 T C 0.655 175.438 174.700 0.139 0.000 1.049 56 T CA 1.729 63.896 62.100 0.111 0.000 1.162 56 T CB -0.147 68.767 68.868 0.076 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.811 119.617 118.700 0.177 0.000 2.699 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 57 N C -2.134 173.539 175.510 0.272 0.000 1.216 57 N CA -0.328 52.855 53.050 0.223 0.000 0.844 57 N CB 1.543 40.167 38.487 0.229 0.000 1.462 57 N HN 0.278 nan 8.380 nan 0.000 0.555 58 T N 1.271 115.937 114.554 0.188 0.000 2.937 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 58 T C -0.696 173.970 174.700 -0.056 0.000 0.991 58 T CA -0.435 61.683 62.100 0.030 0.000 0.990 58 T CB 1.014 69.876 68.868 -0.009 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.117 118.795 115.700 -0.037 0.000 2.508 59 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 59 S C -0.213 174.138 174.600 -0.416 0.000 1.192 59 S CA -0.685 57.428 58.200 -0.145 0.000 1.070 59 S CB 0.429 63.839 63.200 0.350 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.944 123.015 120.570 -0.831 0.000 2.533 60 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 60 I C -1.022 174.524 176.117 -0.953 0.000 1.056 60 I CA -0.580 60.157 61.300 -0.939 0.000 1.057 60 I CB 1.834 39.153 38.000 -1.134 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.711 126.027 120.570 -0.423 0.000 2.388 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.281 61 I C 0.104 176.167 176.117 -0.088 0.000 1.046 61 I CA -0.265 60.928 61.300 -0.179 0.000 1.187 61 I CB 1.142 39.117 38.000 -0.042 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.245 127.082 122.820 0.028 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.953 178.632 177.584 0.158 0.000 1.220 62 A CA -0.073 52.045 52.037 0.135 0.000 0.835 62 A CB 0.806 19.970 19.000 0.274 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.419 110.267 108.800 0.080 0.000 2.249 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 63 G C 1.525 176.441 174.900 0.027 0.000 1.036 63 G CA 1.091 46.209 45.100 0.031 0.000 0.824 63 G HN 2.776 nan 8.290 nan 0.000 0.504 64 G N -1.717 107.101 108.800 0.030 0.000 2.155 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 64 G C 0.400 175.426 174.900 0.210 0.000 0.983 64 G CA 0.832 46.000 45.100 0.113 0.000 0.676 64 G HN 1.069 nan 8.290 nan 0.000 0.528 65 R N -0.378 120.238 120.500 0.192 0.000 2.265 65 R HA 0.433 4.773 4.340 -0.000 0.000 0.328 65 R C -0.580 175.872 176.300 0.253 0.000 0.969 65 R CA -1.060 55.185 56.100 0.242 0.000 0.832 65 R CB 0.848 31.288 30.300 0.234 0.000 1.139 65 R HN 0.298 nan 8.270 nan 0.000 0.457 66 Y N 4.925 125.276 120.300 0.085 0.000 2.316 66 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 66 Y C -0.761 175.201 175.900 0.104 0.000 1.083 66 Y CA -0.709 57.372 58.100 -0.031 0.000 1.206 66 Y CB 0.459 38.857 38.460 -0.104 0.000 1.195 66 Y HN 0.539 nan 8.280 nan 0.000 0.497 67 F N 2.337 121.859 119.950 -0.713 0.000 2.654 67 F HA 0.643 5.170 4.527 -0.000 0.000 0.308 67 F C -1.620 173.801 175.800 -0.630 0.000 1.108 67 F CA -1.256 56.413 58.000 -0.551 0.000 0.957 67 F CB 1.346 40.189 39.000 -0.261 0.000 1.309 67 F HN 0.377 nan 8.300 nan 0.000 0.446 68 E N 2.885 122.960 120.200 -0.207 0.000 2.212 68 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 68 E C -1.360 175.251 176.600 0.019 0.000 0.902 68 E CA -0.995 55.320 56.400 -0.142 0.000 0.779 68 E CB 2.860 32.514 29.700 -0.077 0.000 1.172 68 E HN 0.635 nan 8.360 nan 0.000 0.409 69 L N 4.082 125.317 121.223 0.019 0.000 2.272 69 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 69 L C -0.620 176.310 176.870 0.100 0.000 1.045 69 L CA -0.423 54.456 54.840 0.066 0.000 0.842 69 L CB 0.083 42.159 42.059 0.028 0.000 1.224 69 L HN 0.346 nan 8.230 nan 0.000 0.430 70 L N 4.314 125.590 121.223 0.088 0.000 2.297 70 L HA 0.366 4.706 4.340 -0.000 0.000 0.277 70 L C 0.036 176.958 176.870 0.086 0.000 1.040 70 L CA -0.544 54.347 54.840 0.085 0.000 0.867 70 L CB 0.565 42.659 42.059 0.058 0.000 1.244 70 L HN 0.639 nan 8.230 nan 0.000 0.433 71 N N 0.948 119.709 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.151 175.418 175.510 0.097 0.000 1.083 71 N CA 0.647 53.751 53.050 0.089 0.000 0.703 71 N CB -0.855 37.667 38.487 0.059 0.000 1.005 71 N HN 0.622 nan 8.380 nan 0.000 0.550 72 E N 0.669 120.954 120.200 0.142 0.000 2.105 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.285 72 E C -0.676 176.039 176.600 0.191 0.000 1.055 72 E CA -0.211 56.281 56.400 0.153 0.000 0.843 72 E CB 0.473 30.269 29.700 0.159 0.000 1.067 72 E HN 0.190 nan 8.360 nan 0.000 0.398 73 T N 3.304 117.931 114.554 0.121 0.000 2.845 73 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 73 T C -0.733 174.032 174.700 0.109 0.000 0.980 73 T CA -0.699 61.456 62.100 0.092 0.000 1.071 73 T CB 1.394 70.288 68.868 0.045 0.000 0.941 73 T HN 0.318 nan 8.240 nan 0.000 0.487 74 V N 2.572 122.553 119.914 0.112 0.000 2.483 74 V HA 0.726 4.846 4.120 -0.000 0.000 0.297 74 V C 0.018 176.150 176.094 0.063 0.000 1.027 74 V CA -0.936 61.432 62.300 0.113 0.000 0.855 74 V CB 0.995 32.929 31.823 0.186 0.000 0.995 74 V HN 1.178 nan 8.190 nan 0.000 0.424 75 A N 7.187 130.037 122.820 0.050 0.000 2.483 75 A HA 0.653 4.973 4.320 -0.000 0.000 0.238 75 A C -0.450 177.151 177.584 0.029 0.000 1.070 75 A CA 0.106 52.161 52.037 0.031 0.000 0.770 75 A CB 0.098 19.115 19.000 0.029 0.000 1.008 75 A HN 0.906 nan 8.150 nan 0.000 0.497 76 L N 0.921 122.153 121.223 0.015 0.000 2.301 76 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 76 L C 0.335 177.211 176.870 0.011 0.000 1.016 76 L CA -0.793 54.053 54.840 0.010 0.000 0.821 76 L CB 1.736 43.791 42.059 -0.008 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.320 120.728 120.400 0.013 0.000 2.183 77 K HA 0.447 4.767 4.320 -0.000 0.000 0.274 77 K C -0.031 176.573 176.600 0.006 0.000 1.009 77 K CA -0.488 55.807 56.287 0.014 0.000 0.888 77 K CB 1.383 33.898 32.500 0.025 0.000 1.078 77 K HN 0.766 nan 8.250 nan 0.000 0.459 78 G N 3.048 111.850 108.800 0.005 0.000 2.365 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 78 G C -0.312 174.589 174.900 0.001 0.000 1.288 78 G CA -0.062 45.038 45.100 0.000 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.135 120.533 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.327 176.628 176.300 0.001 0.000 1.149 79 D CA 1.574 55.572 54.000 -0.003 0.000 0.682 79 D CB -1.031 39.769 40.800 -0.000 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.866 114.834 115.700 0.000 0.000 2.632 80 S HA 0.533 5.003 4.470 -0.000 0.000 0.289 80 S C 0.064 174.659 174.600 -0.008 0.000 1.115 80 S CA -0.752 57.454 58.200 0.010 0.000 0.889 80 S CB 3.063 66.278 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.425 123.341 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 81 V C -0.075 175.977 176.094 -0.069 0.000 1.074 81 V CA -0.620 61.639 62.300 -0.069 0.000 0.909 81 V CB -0.270 31.524 31.823 -0.049 0.000 1.090 81 V HN 0.679 nan 8.190 nan 0.000 0.486 82 N N 4.069 122.698 118.700 -0.118 0.000 2.422 82 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 82 N C -0.957 174.441 175.510 -0.187 0.000 1.063 82 N CA -0.165 52.854 53.050 -0.051 0.000 0.959 82 N CB 1.296 39.766 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.694 122.970 120.300 -0.040 0.000 2.504 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 83 Y C 0.536 176.307 175.900 -0.215 0.000 0.974 83 Y CA -0.866 57.154 58.100 -0.133 0.000 1.232 83 Y CB 0.533 38.974 38.460 -0.031 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.044 124.436 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 84 I C -0.015 175.747 176.117 -0.593 0.000 1.079 84 I CA -0.286 60.785 61.300 -0.381 0.000 1.387 84 I CB -0.472 37.225 38.000 -0.504 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.622 122.658 119.070 -0.058 0.000 2.529 85 H HA 0.687 5.243 4.556 -0.000 0.000 0.348 85 H C -0.080 175.424 175.328 0.292 0.000 1.152 85 H CA -0.634 55.482 56.048 0.114 0.000 1.202 85 H CB 1.837 31.651 29.762 0.087 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.978 126.089 122.820 0.485 0.000 2.253 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 86 A C -0.606 177.081 177.584 0.172 0.000 1.327 86 A CA -0.892 51.336 52.037 0.318 0.000 0.917 86 A CB -0.059 19.159 19.000 0.363 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.793 121.528 118.700 0.059 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.066 174.409 175.510 -0.059 0.000 0.974 87 N CA -0.024 53.036 53.050 0.018 0.000 0.933 87 N CB 1.677 40.174 38.487 0.016 0.000 1.137 87 N HN 0.553 nan 8.380 nan 0.000 0.498 88 I N 1.034 121.585 120.570 -0.031 0.000 2.355 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 88 I C -0.320 175.783 176.117 -0.023 0.000 0.999 88 I CA -0.579 60.691 61.300 -0.050 0.000 1.163 88 I CB 1.357 39.349 38.000 -0.013 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.318 126.697 120.400 -0.035 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.608 176.896 176.300 -0.019 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.022 0.000 0.894 89 D CB 1.385 42.170 40.800 -0.024 0.000 1.111 89 D HN 0.399 nan 8.370 nan 0.000 0.544 90 L N 2.035 123.253 121.223 -0.008 0.000 2.191 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 90 L C 2.414 179.283 176.870 -0.002 0.000 1.103 90 L CA 1.542 56.382 54.840 -0.001 0.000 0.769 90 L CB -0.597 41.467 42.059 0.008 0.000 0.908 90 L HN 0.510 nan 8.230 nan 0.000 0.438 91 T N -3.813 110.738 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.280 175.976 174.700 -0.006 0.000 1.057 91 T CA 0.537 62.634 62.100 -0.005 0.000 1.136 91 T CB -0.196 68.668 68.868 -0.006 0.000 0.874 91 T HN 0.144 nan 8.240 nan 0.000 0.466 92 Q N 1.773 121.567 119.800 -0.011 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.236 177.229 176.000 -0.012 0.000 1.354 92 Q CA 0.084 55.879 55.803 -0.013 0.000 0.953 92 Q CB 0.276 29.002 28.738 -0.020 0.000 1.613 92 Q HN 0.436 nan 8.270 nan 0.000 0.572 93 T N 0.411 114.962 114.554 -0.005 0.000 2.803 93 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 93 T C 1.551 176.251 174.700 -0.001 0.000 1.052 93 T CA 1.573 63.672 62.100 -0.001 0.000 1.136 93 T CB 0.384 69.255 68.868 0.004 0.000 0.864 93 T HN 0.591 nan 8.240 nan 0.000 0.467 94 A N 1.283 124.100 122.820 -0.004 0.000 1.854 94 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 94 A C 1.224 178.802 177.584 -0.010 0.000 1.192 94 A CA 0.896 52.931 52.037 -0.004 0.000 0.611 94 A CB 0.002 19.000 19.000 -0.003 0.000 0.832 94 A HN 0.557 nan 8.150 nan 0.000 0.442 95 N N -0.706 117.983 118.700 -0.019 0.000 2.648 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.261 95 N C -2.574 172.904 175.510 -0.052 0.000 1.138 95 N CA -0.872 52.157 53.050 -0.035 0.000 0.804 95 N CB 1.769 40.237 38.487 -0.032 0.000 1.237 95 N HN 0.062 nan 8.380 nan 0.000 0.532 96 P HA -0.022 nan 4.420 nan 0.000 0.217 96 P C 0.492 177.712 177.300 -0.133 0.000 1.151 96 P CA 0.737 63.791 63.100 -0.075 0.000 0.828 96 P CB 0.558 32.224 31.700 -0.056 0.000 0.788 97 V N 0.834 120.618 119.914 -0.216 0.000 2.465 97 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 97 V C 0.364 176.317 176.094 -0.236 0.000 1.045 97 V CA -0.222 61.862 62.300 -0.361 0.000 0.938 97 V CB 0.999 32.330 31.823 -0.820 0.000 0.986 97 V HN 0.151 nan 8.190 nan 0.000 0.467 98 S N 5.273 120.867 115.700 -0.177 0.000 2.549 98 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 98 S C -1.127 173.460 174.600 -0.022 0.000 1.109 98 S CA -0.890 57.264 58.200 -0.077 0.000 0.905 98 S CB 1.623 64.799 63.200 -0.040 0.000 1.081 98 S HN 0.429 nan 8.310 nan 0.000 0.477 99 L N 2.240 123.487 121.223 0.039 0.000 2.334 99 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 99 L C -0.166 176.777 176.870 0.121 0.000 1.020 99 L CA -0.594 54.321 54.840 0.124 0.000 0.812 99 L CB 2.086 44.250 42.059 0.176 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.716 116.509 115.700 0.156 0.000 2.566 100 S HA 0.733 5.202 4.470 -0.000 0.000 0.273 100 S C -0.863 173.832 174.600 0.159 0.000 1.157 100 S CA -0.824 57.455 58.200 0.131 0.000 0.938 100 S CB 1.774 65.032 63.200 0.098 0.000 1.087 100 S HN 0.723 nan 8.310 nan 0.000 0.474 101 A N 2.668 125.561 122.820 0.122 0.000 2.269 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 101 A C 0.087 177.752 177.584 0.135 0.000 1.266 101 A CA -0.441 51.663 52.037 0.112 0.000 0.894 101 A CB 0.130 19.172 19.000 0.071 0.000 1.147 101 A HN 0.856 nan 8.150 nan 0.000 0.537 102 E N 0.700 121.026 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.989 177.720 176.600 0.217 0.000 0.944 102 E CA -0.083 56.429 56.400 0.186 0.000 0.815 102 E CB 1.455 31.250 29.700 0.158 0.000 1.252 102 E HN 0.711 nan 8.360 nan 0.000 0.418 103 T N -1.494 113.140 114.554 0.133 0.000 2.777 103 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 103 T C 0.756 175.526 174.700 0.117 0.000 1.040 103 T CA 0.712 62.887 62.100 0.124 0.000 1.141 103 T CB 0.063 68.961 68.868 0.051 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.747 123.524 122.820 -0.071 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.694 176.569 177.584 -0.536 0.000 1.143 104 A CA -0.879 50.857 52.037 -0.502 0.000 0.728 104 A CB 0.880 19.706 19.000 -0.289 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.744 119.954 118.700 -0.817 0.000 2.434 105 N HA 0.014 4.754 4.740 -0.000 0.000 0.273 105 N C -0.673 174.838 175.510 0.002 0.000 1.210 105 N CA 0.070 52.988 53.050 -0.221 0.000 0.992 105 N CB -0.252 38.121 38.487 -0.190 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.429 120.187 118.700 0.096 0.000 2.575 106 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 106 N C -0.587 174.898 175.510 -0.040 0.000 1.202 106 N CA -0.017 52.972 53.050 -0.101 0.000 0.945 106 N CB 0.215 38.535 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.530 117.305 115.700 0.125 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.442 176.081 174.600 0.065 0.000 1.259 107 S CA -0.529 57.754 58.200 0.138 0.000 1.061 107 S CB 0.546 63.841 63.200 0.158 0.000 0.910 107 S HN 0.551 nan 8.310 nan 0.000 0.491 108 N N 2.704 121.436 118.700 0.053 0.000 2.387 108 N HA 0.145 4.885 4.740 -0.000 0.000 0.176 108 N C 1.057 176.591 175.510 0.039 0.000 1.022 108 N CA 0.637 53.702 53.050 0.026 0.000 0.883 108 N CB -0.600 37.886 38.487 -0.000 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.193 108.652 108.800 0.074 0.000 2.212 109 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 109 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 109 G C -0.428 174.466 174.900 -0.010 0.000 1.062 109 G CA 0.194 45.359 45.100 0.108 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.969 120.842 119.914 -0.069 0.000 2.529 110 V HA 0.149 4.269 4.120 -0.000 0.000 0.292 110 V C 0.918 176.719 176.094 -0.489 0.000 1.028 110 V CA -0.015 62.173 62.300 -0.186 0.000 1.074 110 V CB 1.490 33.254 31.823 -0.099 0.000 0.958 110 V HN 0.423 nan 8.190 nan 0.000 0.481 111 D N 5.064 125.085 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.229 177.259 176.300 -0.449 0.000 1.224 111 D CA -0.126 53.280 54.000 -0.990 0.000 0.999 111 D CB 0.490 40.957 40.800 -0.555 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.374 120.756 120.570 -0.312 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.552 177.678 176.117 0.015 0.000 1.139 112 I CA 0.402 61.666 61.300 -0.060 0.000 1.438 112 I CB -0.161 37.856 38.000 0.027 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.816 120.573 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.429 176.969 175.510 0.050 0.000 1.017 113 N CA 1.330 54.444 53.050 0.106 0.000 0.861 113 N CB -0.370 38.227 38.487 0.183 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.090 118.628 118.700 0.030 0.000 2.436 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 114 N C 1.162 176.667 175.510 -0.009 0.000 1.026 114 N CA 0.496 53.555 53.050 0.015 0.000 0.880 114 N CB 0.541 39.041 38.487 0.022 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.089 108.686 108.800 -0.042 0.000 3.107 115 G HA2 0.542 4.502 3.960 -0.000 0.000 0.232 115 G HA3 0.542 4.502 3.960 -0.000 0.000 0.232 115 G C -0.480 174.394 174.900 -0.043 0.000 1.339 115 G CA -0.195 44.879 45.100 -0.042 0.000 1.033 115 G HN 0.034 nan 8.290 nan 0.000 0.567 116 S N -1.886 113.790 115.700 -0.040 0.000 2.719 116 S HA 0.862 5.332 4.470 -0.000 0.000 0.285 116 S C 0.422 174.995 174.600 -0.046 0.000 1.137 116 S CA 0.443 58.623 58.200 -0.033 0.000 1.012 116 S CB 1.171 64.357 63.200 -0.022 0.000 1.134 116 S HN 2.075 nan 8.310 nan 0.000 0.544 117 G N -0.801 107.978 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.583 173.300 174.900 -0.030 0.000 1.295 117 G CA -0.743 44.335 45.100 -0.036 0.000 0.941 117 G HN 0.833 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.552 119.914 -0.026 0.000 2.370 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.283 118 V C 0.360 176.449 176.094 -0.008 0.000 1.023 118 V CA -0.634 61.656 62.300 -0.017 0.000 0.857 118 V CB 1.283 33.095 31.823 -0.018 0.000 0.985 118 V HN 0.999 nan 8.190 nan 0.000 0.443 119 L N 6.425 127.656 121.223 0.014 0.000 2.290 119 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 119 L C -0.071 176.841 176.870 0.071 0.000 1.078 119 L CA 0.345 55.215 54.840 0.049 0.000 0.815 119 L CB 0.507 42.626 42.059 0.099 0.000 1.162 119 L HN 0.570 nan 8.230 nan 0.000 0.435 120 K N 4.492 124.941 120.400 0.080 0.000 2.292 120 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 120 K C -1.692 175.030 176.600 0.203 0.000 0.940 120 K CA -0.789 55.565 56.287 0.112 0.000 0.811 120 K CB 2.551 35.056 32.500 0.007 0.000 1.120 120 K HN 0.438 nan 8.250 nan 0.000 0.428 121 V N 3.473 123.575 119.914 0.313 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.093 175.179 176.094 0.297 0.000 1.115 121 V CA -0.832 61.649 62.300 0.302 0.000 0.912 121 V CB 1.393 33.349 31.823 0.223 0.000 1.024 121 V HN 1.053 nan 8.190 nan 0.000 0.431 122 C N 7.007 126.373 119.300 0.111 0.000 2.593 122 C HA 0.559 5.019 4.460 -0.000 0.000 0.409 122 C C 1.222 176.214 174.990 0.002 0.000 1.304 122 C CA 0.420 59.289 59.018 -0.248 0.000 2.007 122 C CB -0.353 27.159 27.740 -0.381 0.000 2.614 122 C HN 0.979 nan 8.230 nan 0.000 0.585 123 F N 1.363 121.252 119.950 -0.100 0.000 2.784 123 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 123 F C 0.087 175.853 175.800 -0.056 0.000 1.026 123 F CA -0.299 57.662 58.000 -0.066 0.000 1.188 123 F CB -0.079 38.875 39.000 -0.077 0.000 0.999 123 F HN 0.361 nan 8.300 nan 0.000 0.605 124 D N 0.862 120.926 120.400 -0.560 0.000 2.819 124 D HA 0.520 5.160 4.640 -0.000 0.000 0.232 124 D C -1.213 174.884 176.300 -0.338 0.000 1.160 124 D CA -0.312 53.496 54.000 -0.320 0.000 0.858 124 D CB 2.758 43.429 40.800 -0.213 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.345 122.761 120.570 -0.257 0.000 2.390 125 I HA 0.287 4.457 4.170 -0.000 0.000 0.283 125 I C -0.465 175.494 176.117 -0.263 0.000 1.016 125 I CA -0.839 60.240 61.300 -0.369 0.000 1.151 125 I CB 1.787 39.539 38.000 -0.413 0.000 1.293 125 I HN -0.017 nan 8.210 nan 0.000 0.458 126 V N 5.186 124.952 119.914 -0.247 0.000 2.333 126 V HA 0.294 4.414 4.120 -0.000 0.000 0.274 126 V C 0.291 176.294 176.094 -0.152 0.000 1.028 126 V CA -0.373 61.832 62.300 -0.160 0.000 0.851 126 V CB 1.312 33.066 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.178 118.658 114.554 -0.123 0.000 2.743 127 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 127 T C 0.396 175.057 174.700 -0.065 0.000 0.945 127 T CA -0.376 61.668 62.100 -0.094 0.000 1.030 127 T CB 0.968 69.786 68.868 -0.084 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.085 114.439 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.357 175.042 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.695 70.544 68.868 -0.031 0.000 1.151 128 T HN 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.346 115.341 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 129 S C 1.611 176.204 174.600 -0.011 0.000 1.080 129 S CA -0.294 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.522 63.712 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.151 108.946 108.800 -0.009 0.000 2.430 130 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 130 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 130 G C 1.322 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.280 46.376 45.100 -0.006 0.000 0.793 130 G HN 0.890 nan 8.290 nan 0.000 0.537 131 T N -2.311 112.238 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.373 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.109 63.203 62.100 -0.010 0.000 1.158 131 T CB 0.205 69.068 68.868 -0.010 0.000 0.867 131 T HN 0.397 nan 8.240 nan 0.000 0.429 132 G N 0.688 109.478 108.800 -0.017 0.000 3.107 132 G HA2 0.564 4.524 3.960 -0.000 0.000 0.233 132 G HA3 0.564 4.524 3.960 -0.000 0.000 0.233 132 G C -1.409 173.474 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.637 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.218 121.112 119.914 -0.035 0.000 2.465 133 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 133 V C 1.438 177.509 176.094 -0.038 0.000 1.045 133 V CA 0.477 62.752 62.300 -0.043 0.000 0.938 133 V CB 1.050 32.840 31.823 -0.055 0.000 0.986 133 V HN 1.013 nan 8.190 nan 0.000 0.467 134 T N 0.188 114.719 114.554 -0.039 0.000 2.988 134 T HA 0.155 4.505 4.350 -0.000 0.000 0.240 134 T C 0.664 175.341 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.034 0.000 1.155 134 T CB 0.232 69.082 68.868 -0.030 0.000 0.872 134 T HN 0.790 nan 8.240 nan 0.000 0.440 135 S N 0.088 115.759 115.700 -0.047 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.302 173.259 174.600 -0.065 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.094 65.266 63.200 -0.045 0.000 1.114 135 S HN 0.263 nan 8.310 nan 0.000 0.468 136 T N 1.905 116.423 114.554 -0.060 0.000 2.879 136 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 136 T C -1.090 173.576 174.700 -0.057 0.000 0.993 136 T CA -0.702 61.358 62.100 -0.067 0.000 0.975 136 T CB 1.371 70.204 68.868 -0.058 0.000 0.981 136 T HN 0.718 nan 8.240 nan 0.000 0.439 137 K N 4.168 124.523 120.400 -0.074 0.000 2.502 137 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 137 K C -2.928 173.638 176.600 -0.057 0.000 0.947 137 K CA -2.229 54.022 56.287 -0.060 0.000 0.834 137 K CB 1.516 33.976 32.500 -0.066 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.166 nan 4.420 nan 0.000 0.277 138 P C -0.141 177.156 177.300 -0.005 0.000 1.240 138 P CA -0.639 62.459 63.100 -0.003 0.000 0.798 138 P CB 0.605 32.321 31.700 0.026 0.000 0.979 139 I N 1.722 122.297 120.570 0.009 0.000 2.692 139 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 139 I C 1.037 177.169 176.117 0.024 0.000 1.159 139 I CA -0.159 61.154 61.300 0.021 0.000 1.423 139 I CB 0.698 38.720 38.000 0.036 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.319 127.245 119.914 0.019 0.000 2.763 140 V HA -0.056 4.064 4.120 -0.000 0.000 0.306 140 V C 0.480 176.581 176.094 0.011 0.000 1.059 140 V CA 0.025 62.332 62.300 0.011 0.000 1.138 140 V CB 0.731 32.560 31.823 0.011 0.000 0.940 140 V HN 0.722 nan 8.190 nan 0.000 0.489 141 Q N 4.213 124.012 119.800 -0.002 0.000 2.509 141 Q HA 0.280 4.620 4.340 -0.000 0.000 0.230 141 Q C -0.257 175.738 176.000 -0.008 0.000 1.089 141 Q CA -0.274 55.524 55.803 -0.008 0.000 0.901 141 Q CB 0.868 29.591 28.738 -0.025 0.000 1.208 141 Q HN 0.789 nan 8.270 nan 0.000 0.529 142 T N 1.546 116.099 114.554 -0.001 0.000 2.817 142 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 142 T C 0.293 174.988 174.700 -0.008 0.000 0.958 142 T CA 0.106 62.206 62.100 -0.001 0.000 1.157 142 T CB 0.401 69.273 68.868 0.007 0.000 0.898 142 T HN 0.265 nan 8.240 nan 0.000 0.536 143 S N 3.409 119.103 115.700 -0.010 0.000 2.475 143 S HA 0.233 4.703 4.470 -0.000 0.000 0.249 143 S C 0.431 175.026 174.600 -0.009 0.000 1.298 143 S CA -0.813 57.380 58.200 -0.013 0.000 1.125 143 S CB 0.349 63.540 63.200 -0.015 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.449 118.998 114.554 -0.008 0.000 2.751 144 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 144 T C -0.025 174.671 174.700 -0.006 0.000 0.919 144 T CA 0.095 62.192 62.100 -0.005 0.000 1.136 144 T CB -0.197 68.670 68.868 -0.002 0.000 0.875 144 T HN 0.340 nan 8.240 nan 0.000 0.532 145 L N 2.444 123.664 121.223 -0.005 0.000 2.333 145 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 145 L C 1.057 177.925 176.870 -0.004 0.000 1.014 145 L CA -0.865 53.971 54.840 -0.006 0.000 0.820 145 L CB 2.043 44.097 42.059 -0.008 0.000 1.352 145 L HN 0.404 nan 8.230 nan 0.000 0.421 146 D N -0.445 119.953 120.400 -0.004 0.000 2.320 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 146 D C 0.106 176.403 176.300 -0.005 0.000 0.978 146 D CA 0.821 54.819 54.000 -0.003 0.000 0.905 146 D CB 0.832 41.631 40.800 -0.002 0.000 1.051 146 D HN 0.304 nan 8.370 nan 0.000 0.471 147 S N -0.553 115.143 115.700 -0.006 0.000 2.547 147 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 147 S C -1.038 173.557 174.600 -0.009 0.000 1.118 147 S CA -0.696 57.499 58.200 -0.008 0.000 0.947 147 S CB 0.738 63.934 63.200 -0.008 0.000 1.053 147 S HN 0.099 nan 8.310 nan 0.000 0.482 148 I N 3.157 123.720 120.570 -0.011 0.000 2.433 148 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 148 I C -0.319 175.790 176.117 -0.013 0.000 1.001 148 I CA -0.475 60.818 61.300 -0.012 0.000 1.119 148 I CB 2.303 40.295 38.000 -0.012 0.000 1.289 148 I HN 0.509 nan 8.210 nan 0.000 0.438 149 S N 5.219 120.912 115.700 -0.013 0.000 2.328 149 S HA 0.339 4.809 4.470 -0.000 0.000 0.204 149 S C -0.405 174.187 174.600 -0.014 0.000 1.475 149 S CA -0.380 57.812 58.200 -0.014 0.000 1.148 149 S CB 0.929 64.122 63.200 -0.013 0.000 1.077 149 S HN 0.365 nan 8.310 nan 0.000 0.479 150 V N 2.767 122.672 119.914 -0.015 0.000 2.850 150 V HA 0.454 4.574 4.120 -0.000 0.000 0.315 150 V C 0.208 176.293 176.094 -0.015 0.000 1.064 150 V CA -0.610 61.681 62.300 -0.014 0.000 0.979 150 V CB 1.843 33.657 31.823 -0.014 0.000 1.039 150 V HN 0.654 nan 8.190 nan 0.000 0.452 151 N N 2.049 120.741 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.486 175.016 175.510 -0.014 0.000 1.037 151 N CA 0.638 53.680 53.050 -0.014 0.000 0.869 151 N CB 0.345 38.824 38.487 -0.013 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.501 119.891 120.400 -0.013 0.000 2.490 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 152 D C -0.825 175.467 176.300 -0.012 0.000 1.053 152 D CA -0.368 53.624 54.000 -0.013 0.000 0.914 152 D CB 2.739 43.532 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.528 120.121 119.600 -0.012 0.000 2.421 153 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 153 M C -1.841 174.452 176.300 -0.010 0.000 1.183 153 M CA -0.241 55.053 55.300 -0.011 0.000 0.916 153 M CB 2.363 34.955 32.600 -0.012 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.292 117.840 114.554 -0.010 0.000 2.890 154 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 154 T C -1.114 173.581 174.700 -0.009 0.000 0.993 154 T CA -0.512 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.431 70.294 68.868 -0.009 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.286 123.195 119.914 -0.008 0.000 2.435 155 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 155 V C 1.208 177.298 176.094 -0.007 0.000 1.030 155 V CA -0.497 61.798 62.300 -0.008 0.000 0.881 155 V CB 1.715 33.534 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.306 118.001 115.700 -0.008 0.000 2.503 156 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 156 S C 1.064 175.660 174.600 -0.006 0.000 1.003 156 S CA 0.405 58.601 58.200 -0.007 0.000 0.910 156 S CB 0.540 63.735 63.200 -0.009 0.000 0.790 156 S HN 0.861 nan 8.310 nan 0.000 0.514 157 G N 0.805 109.602 108.800 -0.005 0.000 2.694 157 G HA2 0.654 4.614 3.960 -0.000 0.000 0.212 157 G HA3 0.654 4.614 3.960 -0.000 0.000 0.212 157 G C -0.511 174.387 174.900 -0.002 0.000 2.030 157 G CA -0.175 44.923 45.100 -0.004 0.000 0.731 157 G HN 0.428 nan 8.290 nan 0.000 0.795 158 S N -1.029 114.670 115.700 -0.002 0.000 2.570 158 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 158 S C -1.343 173.256 174.600 -0.001 0.000 1.149 158 S CA -0.418 57.782 58.200 -0.001 0.000 0.837 158 S CB 1.796 64.997 63.200 0.001 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.855 122.424 120.570 -0.002 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.739 175.377 176.117 -0.001 0.000 0.992 159 I CA -0.538 60.761 61.300 -0.003 0.000 1.154 159 I CB 1.460 39.457 38.000 -0.005 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.574 126.973 120.400 -0.001 0.000 2.313 160 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 160 D C -0.532 175.767 176.300 -0.002 0.000 1.142 160 D CA -0.213 53.787 54.000 0.001 0.000 0.847 160 D CB 1.060 41.862 40.800 0.003 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.015 121.928 119.914 -0.003 0.000 2.732 161 V HA 0.733 4.853 4.120 -0.000 0.000 0.310 161 V C -2.420 173.670 176.094 -0.007 0.000 1.053 161 V CA -2.310 59.985 62.300 -0.007 0.000 0.957 161 V CB 1.301 33.117 31.823 -0.011 0.000 1.018 161 V HN 0.408 nan 8.190 nan 0.000 0.452 162 P HA 0.292 nan 4.420 nan 0.000 0.265 162 P C -0.628 176.664 177.300 -0.013 0.000 1.222 162 P CA 0.095 63.188 63.100 -0.010 0.000 0.767 162 P CB 0.644 32.334 31.700 -0.016 0.000 0.801 163 V N 5.082 124.997 119.914 0.003 0.000 2.394 163 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 163 V C 0.114 176.232 176.094 0.039 0.000 1.031 163 V CA -0.336 61.973 62.300 0.015 0.000 0.881 163 V CB 1.318 33.156 31.823 0.025 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.410 122.246 119.800 0.060 0.000 2.340 164 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 164 Q C -0.242 175.967 176.000 0.349 0.000 1.031 164 Q CA -0.397 55.502 55.803 0.160 0.000 0.804 164 Q CB 2.321 31.105 28.738 0.077 0.000 1.286 164 Q HN 0.960 nan 8.270 nan 0.000 0.448 165 T N -0.313 114.423 114.554 0.305 0.000 2.856 165 T HA 0.832 5.182 4.350 -0.000 0.000 0.283 165 T C -1.036 173.683 174.700 0.032 0.000 1.008 165 T CA -0.849 61.373 62.100 0.204 0.000 0.997 165 T CB 1.203 70.132 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.513 122.604 121.223 -0.221 0.000 2.482 166 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 166 L C -0.965 175.763 176.870 -0.237 0.000 0.957 166 L CA -0.215 54.387 54.840 -0.397 0.000 0.836 166 L CB 2.641 44.057 42.059 -1.071 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.905 118.377 114.554 -0.136 0.000 2.842 167 T HA 0.544 4.894 4.350 -0.000 0.000 0.308 167 T C -0.713 173.959 174.700 -0.046 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.059 0.000 0.964 167 T CB 1.055 69.909 68.868 -0.024 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.905 123.800 119.914 -0.031 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.300 176.420 176.094 0.042 0.000 1.029 168 V CA -0.792 61.509 62.300 0.002 0.000 0.870 168 V CB 1.412 33.233 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.976 124.206 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.220 177.867 176.600 0.079 0.000 1.137 169 E CA -0.009 56.429 56.400 0.063 0.000 1.007 169 E CB 1.089 30.819 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.476 125.348 122.820 0.088 0.000 1.958 170 A HA -0.015 4.305 4.320 -0.000 0.000 0.221 170 A C 1.220 178.859 177.584 0.091 0.000 1.178 170 A CA 1.582 53.676 52.037 0.096 0.000 0.642 170 A CB -0.392 18.675 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.153 105.688 108.800 0.069 0.000 2.479 171 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 171 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 171 G C -0.045 174.854 174.900 -0.001 0.000 1.295 171 G CA 0.156 45.282 45.100 0.043 0.000 0.922 171 G HN 1.013 nan 8.290 nan 0.000 0.582 172 N N -1.492 117.188 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.615 177.066 175.510 -0.098 0.000 0.983 172 N CA 3.382 56.373 53.050 -0.097 0.000 0.934 172 N CB -0.968 37.412 38.487 -0.177 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.759 107.015 108.800 -0.044 0.000 2.147 173 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.128 173 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.128 173 G C -0.580 174.330 174.900 0.017 0.000 1.026 173 G CA -0.114 44.974 45.100 -0.020 0.000 0.693 173 G HN 0.378 nan 8.290 nan 0.000 0.499 174 L N 0.753 122.001 121.223 0.042 0.000 2.317 174 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 174 L C -0.120 176.832 176.870 0.136 0.000 1.024 174 L CA -0.760 54.146 54.840 0.110 0.000 0.810 174 L CB 1.866 44.009 42.059 0.140 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.342 124.257 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -2.000 174.122 176.000 0.205 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.192 0.000 0.794 175 Q CB 1.696 30.568 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.163 124.458 121.223 0.120 0.000 2.343 176 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 176 L C -0.497 176.400 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.959 43.995 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.416 124.265 119.800 0.082 0.000 2.465 177 Q HA 0.415 4.755 4.340 -0.000 0.000 0.237 177 Q C -1.210 174.811 176.000 0.035 0.000 1.051 177 Q CA -0.671 55.199 55.803 0.111 0.000 0.874 177 Q CB 1.224 30.153 28.738 0.318 0.000 1.207 177 Q HN 0.518 nan 8.270 nan 0.000 0.508 178 L N 2.355 123.575 121.223 -0.004 0.000 2.312 178 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 178 L C 0.314 177.278 176.870 0.157 0.000 1.070 178 L CA 0.072 54.951 54.840 0.065 0.000 0.805 178 L CB 1.661 43.744 42.059 0.041 0.000 1.174 178 L HN 0.351 nan 8.230 nan 0.000 0.434 179 T N 2.509 117.172 114.554 0.182 0.000 3.068 179 T HA 0.223 4.573 4.350 -0.000 0.000 0.364 179 T C -0.317 174.450 174.700 0.112 0.000 1.161 179 T CA -0.682 61.514 62.100 0.161 0.000 1.155 179 T CB 0.443 69.361 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.269 123.751 120.400 0.137 0.000 2.258 180 K HA 0.345 4.665 4.320 -0.000 0.000 0.284 180 K C -0.490 176.065 176.600 -0.074 0.000 1.051 180 K CA -0.436 55.794 56.287 -0.095 0.000 0.923 180 K CB 0.489 32.712 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.344 123.699 120.400 -0.075 0.000 2.397 181 K HA 0.122 4.442 4.320 -0.000 0.000 0.253 181 K C -0.348 176.222 176.600 -0.051 0.000 0.932 181 K CA -0.769 55.490 56.287 -0.045 0.000 0.795 181 K CB 1.425 33.912 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.490 121.162 118.700 -0.045 0.000 2.753 182 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 182 N C -0.770 174.704 175.510 -0.061 0.000 1.097 182 N CA 1.209 54.233 53.050 -0.044 0.000 0.786 182 N CB -1.040 37.429 38.487 -0.031 0.000 1.137 182 N HN 0.963 nan 8.380 nan 0.000 0.566 183 N N -1.943 116.701 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.041 175.409 175.510 -0.101 0.000 1.115 183 N CA 1.449 54.425 53.050 -0.122 0.000 0.724 183 N CB -0.980 37.450 38.487 -0.096 0.000 1.090 183 N HN 0.776 nan 8.380 nan 0.000 0.558 184 D N -0.458 119.893 120.400 -0.081 0.000 3.093 184 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 184 D C -0.049 176.252 176.300 0.001 0.000 1.512 184 D CA -0.214 53.770 54.000 -0.026 0.000 1.420 184 D CB 0.085 40.872 40.800 -0.020 0.000 1.166 184 D HN 0.075 nan 8.370 nan 0.000 0.285 185 L N 2.405 123.650 121.223 0.036 0.000 2.360 185 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 185 L C -1.175 175.580 176.870 -0.192 0.000 1.121 185 L CA -0.020 54.807 54.840 -0.023 0.000 0.845 185 L CB 1.114 43.206 42.059 0.055 0.000 1.143 185 L HN 0.004 nan 8.230 nan 0.000 0.452 186 V N 6.857 126.530 119.914 -0.401 0.000 2.531 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 186 V C -0.083 175.837 176.094 -0.290 0.000 1.034 186 V CA -0.540 61.529 62.300 -0.384 0.000 0.865 186 V CB 1.589 33.072 31.823 -0.567 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.876 125.380 120.570 -0.110 0.000 2.330 187 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 187 I C -0.431 175.671 176.117 -0.024 0.000 1.001 187 I CA -0.705 60.559 61.300 -0.061 0.000 1.193 187 I CB 1.797 39.767 38.000 -0.049 0.000 1.345 187 I HN 0.325 nan 8.210 nan 0.000 0.461 188 V N 6.996 126.886 119.914 -0.039 0.000 2.407 188 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 188 V C 0.195 176.114 176.094 -0.292 0.000 1.037 188 V CA -0.697 61.525 62.300 -0.131 0.000 0.900 188 V CB 1.239 32.975 31.823 -0.146 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.641 123.973 120.500 -0.280 0.000 2.338 189 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 189 R C -1.217 174.729 176.300 -0.590 0.000 0.968 189 R CA -0.367 55.501 56.100 -0.386 0.000 0.849 189 R CB 1.354 31.512 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.332 123.022 119.950 -0.433 0.000 2.410 190 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 190 F C -0.029 175.439 175.800 -0.554 0.000 1.106 190 F CA 0.060 57.894 58.000 -0.276 0.000 1.163 190 F CB 0.532 39.523 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.501 120.606 119.950 0.259 0.000 2.626 191 F HA 0.761 5.288 4.527 0.000 0.000 0.311 191 F C 0.478 176.359 175.800 0.136 0.000 1.088 191 F CA -0.987 57.110 58.000 0.163 0.000 0.949 191 F CB 1.630 40.690 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.669 109.658 108.800 0.314 0.000 2.627 192 G HA2 0.146 4.106 3.960 -0.000 0.000 0.214 192 G HA3 0.146 4.106 3.960 -0.000 0.000 0.214 192 G C -1.289 173.688 174.900 0.127 0.000 1.331 192 G CA -0.672 44.534 45.100 0.176 0.000 0.891 192 G HN 0.879 nan 8.290 nan 0.000 0.539 193 S N -0.397 115.345 115.700 0.071 0.000 2.789 193 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 193 S C 0.067 174.657 174.600 -0.016 0.000 1.153 193 S CA -0.332 57.891 58.200 0.039 0.000 1.084 193 S CB 1.616 64.837 63.200 0.034 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.761 123.643 119.914 -0.054 0.000 2.572 194 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 194 V C 0.453 176.432 176.094 -0.192 0.000 1.039 194 V CA -0.129 62.073 62.300 -0.163 0.000 1.055 194 V CB 0.825 32.464 31.823 -0.306 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.498 118.068 115.700 -0.218 0.000 2.536 195 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 195 S C -0.589 173.865 174.600 -0.243 0.000 1.134 195 S CA -1.034 57.040 58.200 -0.210 0.000 0.897 195 S CB 1.247 64.364 63.200 -0.139 0.000 1.094 195 S HN 0.872 nan 8.310 nan 0.000 0.473 196 N N -0.263 118.285 118.700 -0.254 0.000 2.610 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.271 196 N C -1.255 174.051 175.510 -0.340 0.000 1.146 196 N CA 0.893 53.786 53.050 -0.262 0.000 0.711 196 N CB -1.239 37.130 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.097 120.402 120.570 -0.442 0.000 2.841 197 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 197 I C -1.083 174.722 176.117 -0.522 0.000 1.304 197 I CA -0.353 60.617 61.300 -0.549 0.000 1.019 197 I CB 2.019 39.556 38.000 -0.771 0.000 1.282 197 I HN 0.229 nan 8.210 nan 0.000 0.432 198 Q N 4.432 123.939 119.800 -0.488 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.033 174.992 176.000 0.043 0.000 1.045 198 Q CA -1.174 54.425 55.803 -0.340 0.000 0.861 198 Q CB 1.887 30.174 28.738 -0.752 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.275 120.212 120.400 0.146 0.000 2.412 199 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 199 K C 0.567 177.074 176.600 -0.154 0.000 1.027 199 K CA 0.467 56.813 56.287 0.099 0.000 0.989 199 K CB 0.249 32.816 32.500 0.111 0.000 0.935 199 K HN 0.825 nan 8.250 nan 0.000 0.475 200 G N 2.237 110.530 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.703 173.931 174.900 -0.445 0.000 0.977 200 G CA -0.028 44.321 45.100 -1.251 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.903 121.999 121.300 -0.341 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.639 177.093 176.519 -0.109 0.000 1.197 201 W CA -0.714 56.533 57.345 -0.163 0.000 1.235 201 W CB 0.461 29.853 29.460 -0.113 0.000 1.158 201 W HN 0.209 nan 8.180 nan 0.000 0.578 202 N N 1.402 120.167 118.700 0.109 0.000 2.399 202 N HA 0.187 4.927 4.740 -0.000 0.000 0.250 202 N C -0.210 175.378 175.510 0.130 0.000 1.272 202 N CA -0.133 52.963 53.050 0.078 0.000 0.928 202 N CB 0.427 38.949 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.510 121.164 119.600 0.090 0.000 2.180 203 M HA 0.080 4.560 4.480 -0.000 0.000 0.358 203 M C 1.394 177.779 176.300 0.141 0.000 1.233 203 M CA -0.051 55.307 55.300 0.096 0.000 1.114 203 M CB 0.981 33.626 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.474 118.240 115.700 0.111 0.000 2.368 204 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 204 S C 1.161 175.840 174.600 0.131 0.000 1.030 204 S CA 0.865 59.133 58.200 0.113 0.000 0.999 204 S CB -0.597 62.638 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.449 110.322 108.800 0.122 0.000 2.580 205 G HA2 0.414 4.374 3.960 -0.000 0.000 0.225 205 G HA3 0.414 4.374 3.960 -0.000 0.000 0.225 205 G C -0.216 174.805 174.900 0.201 0.000 1.521 205 G CA -0.087 45.088 45.100 0.125 0.000 1.068 205 G HN 0.422 nan 8.290 nan 0.000 0.564 206 T N -0.026 114.630 114.554 0.171 0.000 2.932 206 T HA 0.156 4.506 4.350 -0.000 0.000 0.312 206 T C -0.689 174.212 174.700 0.335 0.000 1.071 206 T CA 0.195 62.420 62.100 0.208 0.000 1.128 206 T CB 0.727 69.668 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.048 122.366 121.300 0.029 0.000 2.436 207 W HA 0.493 5.153 4.660 0.000 0.000 0.347 207 W C -0.381 176.159 176.519 0.034 0.000 1.136 207 W CA -1.217 56.150 57.345 0.037 0.000 1.286 207 W CB 0.485 29.968 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.293 123.328 119.914 0.201 0.000 2.572 208 V HA -0.056 4.064 4.120 -0.000 0.000 0.291 208 V C -0.071 176.139 176.094 0.194 0.000 1.039 208 V CA -0.356 62.027 62.300 0.138 0.000 1.055 208 V CB -0.194 31.681 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.128 123.626 120.400 0.163 0.000 2.400 209 D HA 0.117 4.756 4.640 -0.000 0.000 0.238 209 D C 1.178 177.619 176.300 0.235 0.000 1.157 209 D CA -0.124 53.988 54.000 0.187 0.000 0.889 209 D CB 0.496 41.393 40.800 0.163 0.000 1.199 209 D HN 0.440 nan 8.370 nan 0.000 0.436 210 R N 1.739 122.354 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.845 175.555 176.300 0.166 0.000 1.146 210 R CA 1.446 57.645 56.100 0.164 0.000 0.962 210 R CB -0.755 29.617 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.083 nan 4.420 nan 0.000 0.226 211 P C 0.277 177.576 177.300 -0.002 0.000 1.153 211 P CA 1.179 64.329 63.100 0.083 0.000 0.777 211 P CB 0.084 31.828 31.700 0.073 0.000 0.794 212 F N -1.161 118.848 119.950 0.098 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.197 177.106 175.800 0.180 0.000 1.097 212 F CA -0.338 57.743 58.000 0.135 0.000 1.330 212 F CB 0.062 39.138 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.577 123.236 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.297 174.108 176.300 0.175 0.000 1.064 213 R CA -1.489 54.723 56.100 0.187 0.000 1.000 213 R CB -0.067 30.321 30.300 0.146 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 nan 4.420 nan 0.000 0.276 214 P C -0.219 177.142 177.300 0.101 0.000 1.261 214 P CA -0.255 62.950 63.100 0.176 0.000 0.800 214 P CB 0.947 32.721 31.700 0.123 0.000 1.066 215 A N 0.615 123.496 122.820 0.102 0.000 1.929 215 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.701 53.779 52.037 0.069 0.000 0.628 215 A CB -0.928 18.111 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.537 121.311 122.820 0.047 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.266 177.315 177.584 -0.005 0.000 1.124 216 A CA -0.222 51.828 52.037 0.023 0.000 0.766 216 A CB 0.808 19.824 19.000 0.026 0.000 1.328 216 A HN 0.915 nan 8.150 nan 0.000 0.424 217 V N 2.091 121.994 119.914 -0.019 0.000 2.434 217 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 217 V C -0.519 175.540 176.094 -0.058 0.000 1.005 217 V CA 0.324 62.599 62.300 -0.041 0.000 1.089 217 V CB 0.166 31.974 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.065 124.799 119.800 -0.110 0.000 2.303 218 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 218 Q C -0.162 175.789 176.000 -0.080 0.000 0.941 218 Q CA -0.095 55.632 55.803 -0.126 0.000 0.931 218 Q CB 1.616 30.185 28.738 -0.281 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.740 119.416 115.700 -0.040 0.000 2.411 219 S HA 0.368 4.838 4.470 -0.000 0.000 0.304 219 S C 0.184 174.799 174.600 0.025 0.000 1.098 219 S CA -0.488 57.732 58.200 0.034 0.000 1.068 219 S CB 0.045 63.186 63.200 -0.098 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.865 125.150 121.223 0.104 0.000 2.265 220 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 220 L C -0.258 176.685 176.870 0.121 0.000 1.033 220 L CA -0.873 54.038 54.840 0.118 0.000 0.814 220 L CB 1.086 43.233 42.059 0.148 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.666 122.564 119.914 -0.027 0.000 2.555 221 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 221 V C 0.834 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.160 61.994 62.300 -0.244 0.000 1.026 221 V CB 0.980 32.683 31.823 -0.201 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.364 110.418 108.800 -1.243 0.000 3.108 222 G HA2 0.632 4.592 3.960 -0.000 0.000 0.268 222 G HA3 0.632 4.592 3.960 -0.000 0.000 0.268 222 G C -1.357 172.854 174.900 -1.148 0.000 1.361 222 G CA -0.430 43.587 45.100 -1.805 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.936 117.659 119.070 -0.793 0.000 2.996 223 H HA 0.382 4.938 4.556 -0.000 0.000 0.368 223 H C -1.451 173.811 175.328 -0.111 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.160 223 H CB 1.949 31.617 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.309 121.992 119.950 -0.445 0.000 2.404 224 F HA 0.372 4.899 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.284 0.000 1.120 224 F CA -0.375 57.482 58.000 -0.237 0.000 1.144 224 F CB 0.880 39.786 39.000 -0.156 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.895 125.791 122.820 0.127 0.000 2.566 225 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 225 A C 1.341 179.005 177.584 0.133 0.000 1.056 225 A CA 0.569 52.705 52.037 0.164 0.000 0.757 225 A CB -0.783 18.308 19.000 0.153 0.000 0.979 225 A HN 1.600 nan 8.150 nan 0.000 0.508 226 G N 2.190 111.083 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 226 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 226 G C 0.269 175.230 174.900 0.103 0.000 0.994 226 G CA 0.821 45.991 45.100 0.117 0.000 0.698 226 G HN 0.997 nan 8.290 nan 0.000 0.521 227 R N -0.936 119.638 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 -0.000 0.000 0.260 227 R C -0.193 176.214 176.300 0.178 0.000 1.086 227 R CA -0.287 55.867 56.100 0.089 0.000 0.978 227 R CB 0.735 31.049 30.300 0.025 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.185 119.306 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 228 D C -0.171 176.245 176.300 0.193 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.348 41.221 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.630 113.018 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.235 175.127 174.700 0.320 0.000 1.000 229 T CA -0.673 61.545 62.100 0.197 0.000 1.042 229 T CB 1.911 70.842 68.868 0.105 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.537 117.441 115.700 0.340 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.882 173.876 174.600 0.263 0.000 1.137 230 S CA -1.043 57.286 58.200 0.215 0.000 0.900 230 S CB 1.303 64.568 63.200 0.108 0.000 1.176 230 S HN 1.146 nan 8.310 nan 0.000 0.520 231 F N -1.808 118.004 119.950 -0.230 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.012 174.594 175.800 -0.325 0.000 1.141 231 F CA -0.930 56.865 58.000 -0.342 0.000 0.941 231 F CB 1.394 40.026 39.000 -0.614 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.495 120.353 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 232 H C -1.948 173.324 175.328 -0.095 0.000 1.122 232 H CA -0.915 54.960 56.048 -0.288 0.000 1.217 232 H CB 2.098 31.737 29.762 -0.204 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.023 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.186 175.026 176.117 0.159 0.000 1.003 233 I CA -0.840 60.524 61.300 0.106 0.000 1.127 233 I CB 2.087 40.266 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.191 126.693 120.400 0.170 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.438 175.885 176.300 0.038 0.000 1.076 234 D CA 0.010 54.090 54.000 0.134 0.000 0.849 234 D CB 1.414 42.347 40.800 0.221 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.256 123.799 120.570 -0.046 0.000 2.256 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 235 I C 0.398 176.444 176.117 -0.119 0.000 1.127 235 I CA -0.596 60.633 61.300 -0.117 0.000 1.247 235 I CB -0.045 37.841 38.000 -0.191 0.000 1.460 235 I HN 0.174 nan 8.210 nan 0.000 0.511 236 N N 7.799 126.438 118.700 -0.102 0.000 2.415 236 N HA 0.078 4.818 4.740 -0.000 0.000 0.248 236 N C -1.647 173.829 175.510 -0.057 0.000 1.271 236 N CA -1.067 51.939 53.050 -0.074 0.000 0.913 236 N CB 0.513 38.952 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.098 nan 4.420 nan 0.000 0.222 237 P C 0.781 178.113 177.300 0.053 0.000 1.147 237 P CA 1.029 64.143 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.974 117.758 118.700 0.052 0.000 2.461 238 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 238 N C 1.339 176.969 175.510 0.200 0.000 1.134 238 N CA 1.109 54.244 53.050 0.143 0.000 0.878 238 N CB -0.694 37.910 38.487 0.194 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.016 108.835 108.800 0.032 0.000 2.232 239 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.226 239 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.226 239 G C 0.038 174.689 174.900 -0.415 0.000 0.996 239 G CA 0.240 45.351 45.100 0.019 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.353 115.479 115.700 -0.957 0.000 2.562 240 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.181 57.190 58.200 -1.380 0.000 1.052 240 S CB 1.394 63.848 63.200 -1.243 0.000 0.884 240 S HN 0.660 nan 8.310 nan 0.000 0.506 241 I N 2.569 122.864 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.172 175.909 176.117 -0.060 0.000 0.994 241 I CA -0.395 60.810 61.300 -0.158 0.000 1.158 241 I CB 1.800 39.763 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.071 119.643 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.559 174.193 174.700 0.086 0.000 0.988 242 T CA -0.431 61.703 62.100 0.056 0.000 0.957 242 T CB 0.954 69.889 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.750 124.955 121.300 -0.159 0.000 2.216 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 243 W C -1.318 174.968 176.519 -0.388 0.000 1.319 243 W CA -0.760 56.494 57.345 -0.151 0.000 1.213 243 W CB 0.481 29.875 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.791 125.600 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.694 176.772 176.519 -0.735 0.000 0.891 244 W CA -0.343 56.587 57.345 -0.691 0.000 2.000 244 W CB 0.331 29.323 29.460 -0.779 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.501 108.677 108.800 -1.040 0.000 2.736 245 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 245 G C -0.266 174.744 174.900 0.184 0.000 1.380 245 G CA -0.393 44.468 45.100 -0.398 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.487 122.566 122.820 0.389 0.000 2.351 246 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 246 A C 0.160 177.969 177.584 0.374 0.000 1.087 246 A CA -0.511 51.711 52.037 0.308 0.000 0.798 246 A CB 0.055 19.158 19.000 0.172 0.000 1.033 246 A HN 0.503 nan 8.150 nan 0.000 0.488 247 N N 0.970 119.767 118.700 0.163 0.000 2.483 247 N HA 0.241 4.981 4.740 -0.000 0.000 0.264 247 N C -0.486 174.974 175.510 -0.083 0.000 1.197 247 N CA 0.157 53.216 53.050 0.015 0.000 0.927 247 N CB 0.443 38.900 38.487 -0.050 0.000 1.065 247 N HN 0.397 nan 8.380 nan 0.000 0.461 248 I N 1.693 122.136 120.570 -0.212 0.000 2.377 248 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 248 I C 0.639 176.614 176.117 -0.237 0.000 0.987 248 I CA -0.896 60.254 61.300 -0.250 0.000 1.185 248 I CB 0.986 38.775 38.000 -0.352 0.000 1.341 248 I HN 0.527 nan 8.210 nan 0.000 0.455 249 D N 5.492 125.779 120.400 -0.188 0.000 2.478 249 D HA 0.201 4.841 4.640 -0.000 0.000 0.274 249 D C 1.162 177.369 176.300 -0.154 0.000 1.234 249 D CA -0.613 53.290 54.000 -0.161 0.000 1.069 249 D CB 0.715 41.439 40.800 -0.127 0.000 1.113 249 D HN 0.562 nan 8.370 nan 0.000 0.571 250 K N -1.070 119.255 120.400 -0.126 0.000 2.113 250 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 250 K C 0.205 176.744 176.600 -0.101 0.000 1.047 250 K CA 1.036 57.258 56.287 -0.109 0.000 0.928 250 K CB -1.154 31.294 32.500 -0.087 0.000 0.716 250 K HN 0.385 nan 8.250 nan 0.000 0.446 251 T N 4.343 118.839 114.554 -0.098 0.000 2.867 251 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 251 T C -2.450 172.191 174.700 -0.098 0.000 0.989 251 T CA -1.152 60.896 62.100 -0.086 0.000 1.159 251 T CB 0.946 69.765 68.868 -0.081 0.000 0.928 251 T HN 0.202 nan 8.240 nan 0.000 0.538 252 P HA 0.508 nan 4.420 nan 0.000 0.292 252 P C -0.771 176.504 177.300 -0.042 0.000 1.287 252 P CA -0.620 62.440 63.100 -0.068 0.000 0.800 252 P CB 0.517 32.189 31.700 -0.047 0.000 0.945 253 I N 1.863 122.415 120.570 -0.029 0.000 2.378 253 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 253 I C 0.562 176.755 176.117 0.128 0.000 0.992 253 I CA -1.064 60.253 61.300 0.029 0.000 1.154 253 I CB 1.657 39.625 38.000 -0.053 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.197 127.093 122.820 0.126 0.000 2.546 254 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 254 A C 0.421 178.107 177.584 0.170 0.000 1.063 254 A CA 0.072 52.192 52.037 0.138 0.000 0.757 254 A CB -0.337 18.739 19.000 0.126 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.919 116.550 114.554 0.127 0.000 2.786 255 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 255 T C -0.292 174.508 174.700 0.168 0.000 0.992 255 T CA -0.947 61.204 62.100 0.085 0.000 0.954 255 T CB 1.080 69.894 68.868 -0.089 0.000 0.934 255 T HN 0.671 nan 8.240 nan 0.000 0.440 256 R N 1.573 122.158 120.500 0.142 0.000 2.837 256 R HA 0.927 5.266 4.340 -0.000 0.000 0.271 256 R C -0.036 176.315 176.300 0.086 0.000 0.993 256 R CA -0.756 55.406 56.100 0.104 0.000 0.931 256 R CB 2.100 32.465 30.300 0.107 0.000 1.206 256 R HN 1.202 nan 8.270 nan 0.000 0.474 257 G N 0.922 109.786 108.800 0.106 0.000 2.347 257 G HA2 0.023 3.983 3.960 -0.000 0.000 0.321 257 G HA3 0.023 3.983 3.960 -0.000 0.000 0.321 257 G C -1.873 173.148 174.900 0.201 0.000 1.412 257 G CA -1.013 44.169 45.100 0.138 0.000 0.990 257 G HN 0.407 nan 8.290 nan 0.000 0.637 258 N N -0.737 118.025 118.700 0.103 0.000 2.296 258 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 258 N C -0.048 175.487 175.510 0.042 0.000 1.033 258 N CA 0.341 53.406 53.050 0.024 0.000 0.839 258 N CB 2.241 40.717 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.058 108.748 108.800 0.009 0.000 2.683 259 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 259 G C -0.908 174.006 174.900 0.024 0.000 1.432 259 G CA -0.596 44.524 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.884 116.579 115.700 -0.008 0.000 2.525 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.290 260 S C -0.646 173.935 174.600 -0.033 0.000 1.152 260 S CA -0.797 57.365 58.200 -0.063 0.000 1.072 260 S CB 1.345 64.455 63.200 -0.149 0.000 1.027 260 S HN 1.321 nan 8.310 nan 0.000 0.500 261 Y N -0.900 119.275 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.061 173.724 175.900 -0.193 0.000 1.155 261 Y CA -1.981 55.986 58.100 -0.222 0.000 1.046 261 Y CB 0.642 39.053 38.460 -0.081 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.371 122.368 119.950 0.079 0.000 2.422 262 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 262 F C 0.905 176.769 175.800 0.107 0.000 1.095 262 F CA -1.110 56.885 58.000 -0.008 0.000 1.038 262 F CB 1.439 40.444 39.000 0.009 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.764 121.465 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.101 177.294 176.117 0.127 0.000 1.087 263 I CA 0.641 62.052 61.300 0.184 0.000 1.393 263 I CB -0.103 37.948 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.009 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543